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 12 physical rank 5 will use CUDA device of pe 7 Pe 6 physical rank 6 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 3 physical rank 3 will use CUDA device of pe 4 Pe 5 physical rank 5 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 0.0293547 s Pe 8 physical rank 1 will use CUDA device of pe 7 Pe 11 physical rank 4 will use CUDA device of pe 7 Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.0273 MB of memory in use based on /proc/self/stat Info: Configuration file is Equilibration.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 Annealing.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 68.4855 0 0 Info: PERIODIC CELL BASIS 2 0 80.6038 0 Info: PERIODIC CELL BASIS 3 0 0 100.185 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 Annealing.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 Equilibration.dcd Info: DCD FREQUENCY 20000 Info: DCD FIRST STEP 1000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME Equilibration.xst Info: XST FREQUENCY 2000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME Equilibration Info: RESTART FILENAME Equilibration.restart Info: RESTART FREQUENCY 2000 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 300 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1.01325 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 100 FS Info: PISTON TEMPERATURE IS 300 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -1.89336e-05 -1.89336e-05 -1.89336e-05 Info: CELL FLUCTUATION IS ISOTROPIC Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 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 1474592970 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 Annealing.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: 1.35233 Info: Reading pdb file 1qhj_water_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.206629 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 = 1.03923 g/cm^3 Info: ATOM DENSITY = 0.102485 atoms/A^3 Info: ***************************** Info: Reading from binary file Annealing.restart.coor Info: Info: Entering startup at 2.6006 s, 150.801 MB of memory in use Info: Startup phase 0 took 0.000386679 s, 150.812 MB of memory in use Info: ADDED 72885 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0942619 s, 161.324 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 0.00945809 s, 165.891 MB of memory in use Info: Startup phase 3 took 0.000217829 s, 166.004 MB of memory in use Info: Startup phase 4 took 0.00157594 s, 168.426 MB of memory in use Info: Startup phase 5 took 0.000203936 s, 168.637 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 Annealing.restart.vel Info: REMOVING COM VELOCITY -0.0223058 0.0143784 -0.00909183 Info: LARGEST PATCH (115) HAS 441 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 0.063492 s, 179.785 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 0.537743 s, 181.004 MB of memory in use Info: Startup phase 8 took 0.0025215 s, 181.051 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0464579 s, 181.066 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 3 hosts 0 local and 6 remote patches for pe 4 Pe 4 hosts 0 local and 7 remote patches for pe 4 Pe 2 hosts 0 local and 4 remote patches for pe 4 Pe 5 hosts 0 local and 7 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 6 hosts 0 local and 6 remote patches for pe 4 Pe 11 hosts 0 local and 6 remote patches for pe 7 Pe 13 hosts 0 local and 6 remote patches for pe 7 Pe 12 hosts 0 local and 6 remote patches for pe 7 Pe 7 hosts 0 local and 6 remote patches for pe 7 Pe 9 hosts 0 local and 6 remote patches for pe 7 Pe 10 hosts 0 local and 4 remote patches for pe 7 Pe 8 hosts 0 local and 5 remote patches for pe 7 Info: Startup phase 10 took 0.0325216 s, 184.832 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 0.000382195 s, 185.008 MB of memory in use Info: Startup phase 12 took 0.000106626 s, 185.008 MB of memory in use Info: Finished startup at 3.38993 s, 185.008 MB of memory in use TCL: Running for 500000 steps Pe 4 has 0 local and 40 remote patches and 0 local and 138 remote computes. Pe 7 has 0 local and 39 remote patches and 0 local and 161 remote computes. PRESSURE: 0 -93.2227 -22.8938 283.552 -49.3682 152.402 55.891 98.7054 -21.3369 304.886 GPRESSURE: 0 -20.2917 -37.4467 236.464 -12.5253 176.726 51.3788 231.66 34.3907 304.8 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 726.1816 2022.1282 1966.2062 121.6038 -207549.4751 18137.6547 117.3379 0.0000 33758.6733 -150699.6894 294.8229 -184458.3627 -150603.0043 294.8229 121.3553 153.7449 553038.2419 121.3553 153.7449 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 3.51495 LDB: ============== END OF LOAD BALANCING =============== 3.51516 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.51707 PRESSURE: 40 -94.3344 -181.425 262.273 -154.161 134.779 84.0186 87.1723 29.9014 -18.2445 GPRESSURE: 40 -91.0716 -105.146 246.732 -95.0514 167.607 164.177 107.58 -16.8645 43.9884 PRESSAVG: 40 -131.115 -173.182 205.659 -158.636 81.5511 7.89039 18.5228 -67.2086 86.405 GPRESSAVG: 40 -130.568 -157.228 208.967 -166.128 78.111 13.486 14.1107 -67.2653 89.5525 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.241097, 0.00470296/step Wall: 0.241097, 0.00470296/step, 0.653137 hours remaining, 194.996094 MB of memory in use. ENERGY: 40 699.9659 2012.2221 1983.9478 122.9275 -207388.8524 18094.6538 129.0701 0.0000 33696.2369 -150649.8283 294.2776 -184346.0652 -150550.5698 294.5331 7.4000 40.1745 554737.6743 12.2802 12.3652 PRESSURE: 80 47.2948 -181.347 258.146 -119.191 -309.824 64.856 118.134 -2.83123 32.2404 GPRESSURE: 80 110.067 -145.573 283.303 -138.59 -267.334 103.962 -63.118 18.6757 26.1377 PRESSAVG: 80 -66.9283 -55.4395 132.454 -17.0391 -16.841 116.072 -35.6704 49.5669 32.1167 GPRESSAVG: 80 -63.9485 -61.3549 126.104 -10.0453 -13.4374 111.895 -45.1363 43.9611 26.6437 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.369947, 0.00322125/step Wall: 0.369947, 0.00322125/step, 0.447324 hours remaining, 195.175781 MB of memory in use. ENERGY: 80 723.2237 2026.7550 1981.8873 124.9962 -207422.2713 17901.4794 135.5764 0.0000 33921.9897 -150606.3635 296.2492 -184528.3532 -150508.7919 295.5675 -76.7630 -43.7097 553975.9053 -17.2175 -16.9140 LDB: ============= START OF LOAD BALANCING ============== 3.77998 LDB: Largest compute 4827 load 0.023373 is 25.3% of average load 0.092238 LDB: Average compute 0.001383 is 1.5% of average load 0.092238 LDB: Partitioning computes with target load 0.009224 LDB: Increased migratable compute count from 840 to 840 LDB: Largest unpartitionable compute is 0.023373 LDB: ============== END OF LOAD BALANCING =============== 3.78368 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.78781 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.0037345 s/step 0.0216117 days/ns 197.766 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.84595 LDB: ============== END OF LOAD BALANCING =============== 3.8461 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.84781 PRESSURE: 120 46.3025 -171.991 72.5481 -103.583 -45.0749 23.5863 50.4077 24.3263 126.971 GPRESSURE: 120 65.3468 -87.4196 37.5199 -100.602 -42.5195 -26.718 27.1605 10.1371 197.092 PRESSAVG: 120 45.791 -112.632 122.741 -40.8201 -6.73466 28.5489 49.6426 0.649969 64.8747 GPRESSAVG: 120 45.6358 -119.355 118.5 -31.5261 -11.6703 23.7105 65.4912 6.45807 67.5137 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.496623, 0.0031669/step Wall: 0.496623, 0.0031669/step, 0.439741 hours remaining, 196.773438 MB of memory in use. ENERGY: 120 697.1879 2019.7663 1976.6143 127.1737 -207428.7221 18051.6227 120.6972 0.0000 33816.8090 -150618.8509 295.3306 -184435.6599 -150517.1321 295.2723 42.7330 73.3063 554046.5580 34.6437 33.8264 PRESSURE: 160 -216.523 -25.173 -31.4879 -8.65101 -166.141 72.0261 -55.2641 26.6694 39.2842 GPRESSURE: 160 -136.33 -15.726 -88.5315 -47.8563 -176.797 -50.5623 -27.7806 32.5033 68.04 PRESSAVG: 160 -10.2654 -87.8209 25.1 -49.5631 -66.7361 52.8666 12.3194 21.5627 87.5534 GPRESSAVG: 160 -12.2116 -73.7831 27.2966 -61.1041 -59.2554 56.693 4.93776 16.1741 81.291 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.616525, 0.00299756/step Wall: 0.616525, 0.00299756/step, 0.416194 hours remaining, 196.976562 MB of memory in use. ENERGY: 160 724.4836 1999.2209 1970.5478 121.5025 -206887.1494 17841.0781 117.7301 0.0000 33519.7020 -150592.8843 292.7359 -184112.5864 -150500.9945 294.2232 -114.4601 -81.6956 554860.3125 3.5173 3.2747 LDB: ============= START OF LOAD BALANCING ============== 4.08622 LDB: Largest compute 4827 load 0.023448 is 25.6% of average load 0.091537 LDB: Average compute 0.001366 is 1.5% of average load 0.091537 LDB: TIME 4.08846 LOAD: AVG 0.0915369 MAX 0.169066 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 196.977 MB LDB: TIME 4.08959 LOAD: AVG 0.0915369 MAX 0.124038 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 TorusLB MEM: 197 MB LDB: ============== END OF LOAD BALANCING =============== 4.09257 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.09706 PRESSURE: 200 163.959 -46.7713 43.0758 -15.6643 78.3696 -110.656 5.61419 -124.387 51.0236 GPRESSURE: 200 187.69 -41.3694 -37.299 48.7269 159.872 -130.335 23.3688 -126.179 53.3151 PRESSAVG: 200 -118.425 -73.1127 41.6743 -52.782 68.7988 42.1127 1.71219 4.9245 49.6311 GPRESSAVG: 200 -124.406 -76.9749 43.8915 -49.0904 66.9706 47.0296 -5.31202 0.251257 56.2218 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.00296699 s/step 0.0171701 days/ns 198.332 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.746122, 0.00323992/step Wall: 0.746122, 0.00323992/step, 0.44981 hours remaining, 198.406250 MB of memory in use. ENERGY: 200 739.9205 2055.4445 1992.2168 115.7289 -207685.8386 18337.6010 119.5740 0.0000 33813.0871 -150512.2658 295.2981 -184325.3528 -150422.2015 294.0829 97.7839 133.6259 553946.3459 0.0015 -0.4046 PRESSURE: 240 -99.1068 -33.4761 141.777 -28.119 128.564 -73.0889 24.1943 -91.3992 83.6561 GPRESSURE: 240 -37.1662 -50.2625 170.711 -39.2707 165.126 -120.193 -16.332 -104.81 86.0097 PRESSAVG: 240 2.72484 -41.5331 38.3221 -18.1326 -103.635 113.462 -37.8519 114.065 130.909 GPRESSAVG: 240 6.97669 -44.1182 46.6806 -19.1175 -104.372 101.217 -40.6648 124.726 126.65 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.862345, 0.00290558/step Wall: 0.862345, 0.00290557/step, 0.403358 hours remaining, 198.406250 MB of memory in use. ENERGY: 240 691.4847 2089.9010 1991.0656 114.2634 -207589.4813 18056.4341 116.7321 0.0000 34012.7801 -150516.8201 297.0421 -184529.6003 -150422.4884 295.2826 37.7046 71.3231 553958.5015 9.9996 9.7515 PRESSURE: 280 124.005 -10.2016 165.913 -13.3759 -159.785 -95.652 104.879 -142.465 -205.358 GPRESSURE: 280 101.234 17.9452 140.46 -61.8971 -89.5519 -8.36773 140.116 -225.442 -146.087 PRESSAVG: 280 12.3481 -10.6541 53.182 -12.4265 -120.303 -98.5412 -43.9314 -132.242 16.8892 GPRESSAVG: 280 13.7892 -17.4669 43.9536 -7.32378 -117.314 -84.1198 -34.0913 -138.776 11.7681 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 0.979568, 0.00293056/step Wall: 0.979567, 0.00293056/step, 0.406795 hours remaining, 198.406250 MB of memory in use. ENERGY: 280 733.1123 2050.6101 1978.1071 115.4879 -207401.5426 18027.0298 117.1503 0.0000 33911.8291 -150468.2160 296.1604 -184380.0451 -150370.0996 295.8771 -80.3794 -44.8015 554223.7061 -30.3551 -30.5856 LDB: ============= START OF LOAD BALANCING ============== 4.38906 LDB: Largest compute 4827 load 0.029511 is 25.4% of average load 0.116413 LDB: Average compute 0.001721 is 1.5% of average load 0.116413 LDB: TIME 4.39128 LOAD: AVG 0.116413 MAX 0.158479 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 198.406 MB LDB: TIME 4.39156 LOAD: AVG 0.116413 MAX 0.158479 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 198.406 MB LDB: TIME 4.39166 LOAD: AVG 0.116413 MAX 0.158479 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 198.406 MB LDB: ============== END OF LOAD BALANCING =============== 4.39334 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.39736 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 140 CPUs 0.002914 s/step 0.0168634 days/ns 199.168 MB memory PRESSURE: 320 175.669 -46.0733 -43.1963 -128.135 -51.5945 176.626 -51.7554 105.184 -183.043 GPRESSURE: 320 212.443 -116.849 84.255 -61.1677 -16.6511 156.615 -90.0895 118.718 -154.514 PRESSAVG: 320 175.406 -68.2537 72.3515 -120.947 -28.0432 53.3931 42.6351 -13.8607 -166.125 GPRESSAVG: 320 176.42 -65.964 77.8281 -117.653 -34.0974 47.4141 39.7194 -15.3854 -163.192 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.10433, 0.00311915/step Wall: 1.10433, 0.00311915/step, 0.432939 hours remaining, 199.167969 MB of memory in use. ENERGY: 320 730.0059 2133.3942 1980.0607 110.4519 -207336.8566 18063.9145 118.1749 0.0000 33762.9362 -150437.9183 294.8601 -184200.8545 -150342.0974 295.9107 -19.6561 13.7593 554231.0259 -6.2542 -6.9565 PRESSURE: 360 80.2705 53.7357 -247.116 -54.2313 -1.87617 -288.599 -265.349 -258.74 -106.413 GPRESSURE: 360 99.7379 114.464 -206.91 -159.509 46.0355 -245.239 -234.584 -268.308 -79.2892 PRESSAVG: 360 113.984 21.2016 4.26442 -63.6606 -72.1409 -4.31658 -16.0411 -25.8891 48.6585 GPRESSAVG: 360 112.24 26.1743 1.07395 -78.3819 -70.1192 0.497946 -24.6762 -19.5455 47.6789 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.22055, 0.0029055/step Wall: 1.22055, 0.0029055/step, 0.403251 hours remaining, 199.167969 MB of memory in use. ENERGY: 360 705.8750 2094.4512 1997.5009 103.0323 -207383.9463 18019.2371 122.8930 0.0000 33943.9567 -150397.0001 296.4410 -184340.9569 -150305.2198 296.1363 -9.3396 22.1614 554393.6674 30.1673 29.9334 LDB: ============= START OF LOAD BALANCING ============== 4.68708 LDB: Largest compute 4827 load 0.029446 is 25.4% of average load 0.115917 LDB: Average compute 0.001711 is 1.5% of average load 0.115917 LDB: TIME 4.68935 LOAD: AVG 0.115917 MAX 0.158628 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 199.168 MB LDB: TIME 4.68965 LOAD: AVG 0.115917 MAX 0.158628 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.168 MB LDB: TIME 4.68975 LOAD: AVG 0.115917 MAX 0.158628 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 199.168 MB LDB: ============== END OF LOAD BALANCING =============== 4.69147 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.69543 PRESSURE: 400 3.41827 90.7238 8.36425 13.8395 135.052 -110.008 124.168 56.5946 125.609 GPRESSURE: 400 43.3457 78.7698 68.9766 28.3984 180.758 -168.938 111.867 96.2746 151.888 PRESSAVG: 400 79.5337 63.3704 -144.948 -24.4809 -15.834 -130.967 -74.4518 -28.0626 -39.5602 GPRESSAVG: 400 76.4004 68.9337 -160.15 -20.6277 -21.7244 -142.853 -54.2259 -27.9282 -29.8344 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00290256 s/step 0.0167972 days/ns 198.316 MB memory TIMING: 400 CPU: 1.34468, 0.00310323/step Wall: 1.34468, 0.00310323/step, 0.430659 hours remaining, 198.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 726.8387 2081.0500 1988.7930 114.9182 -207587.1172 18249.7507 127.7378 0.0000 33923.5363 -150374.4927 296.2627 -184298.0289 -150282.9555 296.8234 88.0264 125.3306 554030.3862 8.0465 8.2806 PRESSURE: 440 -172.496 84.5138 -138.203 13.7169 119.449 -161.144 -109.725 28.8761 101.257 GPRESSURE: 440 -148.628 107.837 -127.984 20.702 147.955 -306.087 -136.015 123.941 143.033 PRESSAVG: 440 -60.9433 30.1204 -78.5419 -48.9678 86.0841 -169.931 -7.93912 11.2589 75.6113 GPRESSAVG: 440 -56.9625 26.0666 -59.6137 -46.752 83.5376 -169.746 -19.8534 20.0076 73.9903 TIMING: 440 CPU: 1.46155, 0.00292179/step Wall: 1.46155, 0.00292179/step, 0.405447 hours remaining, 198.316406 MB of memory in use. ENERGY: 440 738.3377 2104.4478 1995.9347 120.2081 -207337.0087 18143.4460 119.6376 0.0000 33828.1263 -150286.8705 295.4294 -184114.9968 -150186.8233 296.5521 16.0701 47.4533 555469.8092 33.5840 33.5218 PRESSURE: 480 57.7072 -79.0966 93.7155 -97.5159 150.451 94.2293 70.1891 208.166 -37.9941 GPRESSURE: 480 88.4522 -89.6043 124.553 -21.3926 162.515 20.9185 81.7254 229.028 23.4108 PRESSAVG: 480 -53.6912 134.664 -34.0485 85.4332 0.129357 -102.842 -32.9583 60.2688 34.411 GPRESSAVG: 480 -58.9676 124.359 -32.3216 91.9923 8.68307 -96.0056 -38.8772 44.5707 31.3837 TIMING: 480 CPU: 1.57776, 0.00290523/step Wall: 1.57776, 0.00290523/step, 0.403117 hours remaining, 198.316406 MB of memory in use. ENERGY: 480 709.7170 2060.1730 1992.6014 122.2395 -207480.9423 18188.9568 119.3834 0.0000 34067.7679 -150220.1034 297.5223 -184287.8712 -150123.1712 296.6374 56.7213 91.4594 555886.7268 -6.3836 -6.3003 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00292412 s/step 0.016922 days/ns 198.316 MB memory PRESSURE: 520 -28.6499 -14.6355 136.854 36.6087 308.276 -62.5543 36.9461 -60.1566 122.61 GPRESSURE: 520 21.8078 9.10168 89.1686 64.7319 308.102 -41.7736 56.1723 15.8056 165.556 PRESSAVG: 520 -15.5634 17.017 33.756 35.4287 84.3752 -94.8427 -24.6786 -57.8489 -46.2133 GPRESSAVG: 520 -11.0776 22.9612 32.2121 29.3358 84.9239 -91.7784 -15.9858 -47.0446 -50.5367 TIMING: 520 CPU: 1.69595, 0.00295457/step Wall: 1.69595, 0.00295457/step, 0.409931 hours remaining, 198.316406 MB of memory in use. ENERGY: 520 685.4867 2137.4620 1992.2907 104.1002 -207371.3668 18168.3407 113.8827 0.0000 33946.6517 -150223.1521 296.4646 -184169.8038 -150122.7908 297.0523 134.0790 165.1554 555695.8849 7.5329 7.7699 PRESSURE: 560 -95.8548 39.9992 145.635 99.3193 -194.488 108.473 -49.8405 76.4683 148.807 GPRESSURE: 560 -10.4785 28.5526 77.4674 187.639 -191.214 147.5 30.5049 -23.5523 173.757 PRESSAVG: 560 -30.4293 42.4048 172.396 102.039 35.6338 -11.4249 16.1742 -19.7744 -64.0647 GPRESSAVG: 560 -35.4047 37.9056 170.288 112.5 37.7449 -4.57655 17.1056 -27.6275 -60.8298 TIMING: 560 CPU: 1.81182, 0.00289695/step Wall: 1.81182, 0.00289695/step, 0.401904 hours remaining, 198.316406 MB of memory in use. ENERGY: 560 718.6893 2042.8963 1986.0916 118.8695 -207127.8386 18058.9549 116.2336 0.0000 33817.4539 -150268.6497 295.3362 -184086.1035 -150171.9653 295.9277 -47.1787 -9.3119 556614.9179 -19.6201 -19.4965 PRESSURE: 600 -175.107 -49.0715 7.87391 36.4214 -104.089 -29.8841 -206.968 34.7777 -164.851 GPRESSURE: 600 -91.1972 -113.054 -4.43979 105.81 -99.0242 3.38969 -224.096 53.5155 -151.21 PRESSAVG: 600 0.544903 37.1851 70.2704 112.862 -40.0327 8.41169 -121.018 29.1771 9.94884 GPRESSAVG: 600 8.39026 39.378 75.2955 107.823 -47.4731 1.77186 -127.595 37.9939 9.98685 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00291066 s/step 0.0168441 days/ns 198.316 MB memory TIMING: 600 CPU: 1.92834, 0.00291282/step Wall: 1.92834, 0.00291282/step, 0.404073 hours remaining, 198.316406 MB of memory in use. ENERGY: 600 716.6574 2121.8104 2003.9644 109.8362 -206761.2287 17729.3896 122.9099 0.0000 33830.3005 -150126.3603 295.4484 -183956.6608 -150033.7544 295.5246 -148.0156 -113.8105 556935.0302 -9.8463 -9.6987 PRESSURE: 640 85.2135 -81.2453 151.887 -67.198 -39.0504 -90.4247 -46.7633 -6.17968 -99.4167 GPRESSURE: 640 144.961 -112.801 160.539 -113.541 55.5926 -79.2731 -55.2645 -14.886 -126.537 PRESSAVG: 640 39.7053 -49.7503 24.6529 -5.64757 39.373 5.77205 -194.667 72.5951 -56.5395 GPRESSAVG: 640 36.1357 -48.6534 16.6739 -4.65435 41.8472 1.77046 -187.283 62.1903 -56.2006 TIMING: 640 CPU: 2.04467, 0.0029084/step Wall: 2.04467, 0.0029084/step, 0.403427 hours remaining, 198.316406 MB of memory in use. ENERGY: 640 721.7808 2080.7209 2011.8605 120.7402 -206569.9106 17904.9286 139.6472 0.0000 33544.9761 -150045.2563 292.9566 -183590.2324 -149950.2915 295.4524 -17.7512 24.6724 556694.3235 7.5129 7.2608 PRESSURE: 680 -143.072 -48.0823 -5.38515 -16.0818 -148.907 -3.59257 -181.491 83.7247 -152.307 GPRESSURE: 680 -113.855 -56.6423 29.6281 2.39295 -148.728 -65.6618 -167.122 79.8781 -93.7239 PRESSAVG: 680 -4.98903 -160.22 82.0568 -134.665 30.4462 -86.4246 -98.7034 8.91544 -46.8186 GPRESSAVG: 680 -8.22718 -160.608 78.8383 -132.778 28.8303 -85.0307 -102.36 17.6179 -43.788 TIMING: 680 CPU: 2.16021, 0.00288832/step Wall: 2.16021, 0.00288832/step, 0.40061 hours remaining, 198.316406 MB of memory in use. ENERGY: 680 713.0449 2116.8839 2005.7884 116.9307 -206685.3309 17747.7819 125.2199 0.0000 33734.5084 -150125.1728 294.6119 -183859.6812 -150032.4764 296.1771 -148.0955 -118.7690 556396.5122 -7.1204 -7.7283 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.0028885 s/step 0.0167158 days/ns 198.316 MB memory PRESSURE: 720 -138.639 29.9612 117.491 53.5441 -92.1686 -65.5282 -31.6858 -94.8645 -66.7938 GPRESSURE: 720 -165.964 23.0296 98.1371 113.165 -40.4938 -56.4786 -5.73065 -151.861 23.9472 PRESSAVG: 720 -127.871 -72.1955 18.7522 -50.3785 86.8955 -241.555 -158.068 -212.276 42.1215 GPRESSAVG: 720 -123.6 -66.5836 23.5509 -59.3762 84.5492 -237.714 -155.391 -216.37 40.8224 TIMING: 720 CPU: 2.27538, 0.00287941/step Wall: 2.27538, 0.00287941/step, 0.399342 hours remaining, 198.316406 MB of memory in use. ENERGY: 720 689.6449 2096.3265 1980.1075 117.3883 -206857.6206 17823.3598 117.1423 0.0000 33905.4400 -150128.2114 296.1046 -184033.6514 -150037.1803 296.1734 -99.2004 -60.8370 556035.6115 0.3820 0.5905 PRESSURE: 760 -142.75 -8.74419 14.8085 37.4794 -49.4084 -155.808 -86.5318 -243.423 -197.262 GPRESSURE: 760 -74.2787 -46.3706 71.7692 71.6671 -42.2233 -211.18 -45.1186 -230.748 -162.461 PRESSAVG: 760 -104.359 -17.4316 41.2323 23.5184 -72.6531 -0.947576 -80.0751 -53.7687 119.025 GPRESSAVG: 760 -104.891 -27.913 42.3737 32.9046 -70.0011 -6.71722 -70.9753 -45.5141 116.537 TIMING: 760 CPU: 2.39148, 0.00290234/step Wall: 2.39148, 0.00290233/step, 0.402489 hours remaining, 198.316406 MB of memory in use. ENERGY: 760 688.8223 2143.1544 1989.2919 118.0981 -206825.5682 17805.7976 117.9778 0.0000 33799.4921 -150162.9342 295.1794 -183962.4263 -150067.5146 295.9162 -129.8069 -92.9878 556739.9530 -19.3290 -19.4516 PRESSURE: 800 229.374 77.2496 -32.4775 102.298 204.926 -65.7919 52.2968 -154.908 -17.1134 GPRESSURE: 800 173.592 74.8239 -59.4265 50.6505 333.847 -51.0393 25.0776 -232.832 17.7692 PRESSAVG: 800 -22.3058 42.5542 36.51 72.0311 4.40181 14.8044 31.6682 -84.6564 -49.1314 GPRESSAVG: 800 -27.5467 57.7023 40.0261 60.0219 7.01585 25.5166 23.6193 -91.7126 -46.135 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00291663 s/step 0.0168786 days/ns 198.316 MB memory TIMING: 800 CPU: 2.50902, 0.00293867/step Wall: 2.50902, 0.00293867/step, 0.407496 hours remaining, 198.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 716.8941 2145.9980 2006.6652 115.0880 -207368.4480 18280.5717 121.5354 0.0000 33884.4578 -150097.2377 295.9214 -183981.6955 -150008.8411 296.5955 139.0623 175.0693 555784.6232 -22.3451 -22.2220 PRESSURE: 840 70.6909 14.2711 -45.1147 59.3456 64.9555 144.024 134.815 153.314 -59.8716 GPRESSURE: 840 112.409 21.2719 -58.8413 114.914 111.936 120.83 197.836 169.549 -47.2597 PRESSAVG: 840 31.3524 33.6751 -71.2738 66.7815 191.592 -27.9432 56.5978 -67.6863 -51.4489 GPRESSAVG: 840 39.1695 29.6346 -80.5042 64.4451 192.18 -32.096 50.9928 -71.7374 -59.4135 TIMING: 840 CPU: 2.62468, 0.00289154/step Wall: 2.62468, 0.00289154/step, 0.400929 hours remaining, 198.316406 MB of memory in use. ENERGY: 840 755.3537 2046.7379 2001.0564 108.2181 -207286.4953 18207.4505 126.0044 0.0000 33954.3308 -150087.3435 296.5316 -184041.6743 -149992.0388 296.5213 25.2583 59.0286 556294.2046 57.1651 57.3119 PRESSURE: 880 152.498 31.9115 -280.38 76.1843 139.662 -46.717 -54.3688 -68.4473 -102.197 GPRESSURE: 880 210.252 50.1537 -249.767 85.3782 178.973 43.64 23.8665 -219.459 -82.3301 PRESSAVG: 880 196.318 69.0893 -189.78 114.046 72.8606 12.9148 17.7293 22.31 -145.946 GPRESSAVG: 880 198.369 79.0715 -186.419 113.404 70.45 14.4473 18.8874 21.7075 -144.181 TIMING: 880 CPU: 2.74172, 0.00292589/step Wall: 2.74172, 0.0029259/step, 0.405659 hours remaining, 198.316406 MB of memory in use. ENERGY: 880 734.0078 2096.0653 1974.8301 114.8512 -207207.7744 18138.5022 116.8480 0.0000 33962.6826 -150069.9873 296.6046 -184032.6699 -149971.1738 296.2115 63.3208 102.2983 555589.4825 41.0776 41.5460 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 140 CPUs 0.00291313 s/step 0.0168584 days/ns 198.316 MB memory PRESSURE: 920 6.44763 -67.8676 -197.181 -32.0155 -83.0452 -61.0681 -33.922 -189.146 21.523 GPRESSURE: 920 92.0378 5.75131 -114.967 -54.0148 1.29187 -1.70669 -95.844 -206.007 -51.8122 PRESSAVG: 920 75.6125 14.5787 -213.373 51.5404 12.6865 78.4939 -3.32216 -27.6384 -117.26 GPRESSAVG: 920 71.2112 -3.48128 -219.449 60.2961 16.466 85.4363 1.86725 -33.7687 -118.238 TIMING: 920 CPU: 2.85914, 0.0029355/step Wall: 2.85914, 0.0029355/step, 0.406958 hours remaining, 198.316406 MB of memory in use. ENERGY: 920 724.0090 2066.6181 2000.3236 120.5585 -206835.8968 17943.4029 119.6977 0.0000 33772.4333 -150088.8536 294.9431 -183861.2870 -149993.1621 296.0582 -18.3582 13.8392 556461.5034 -9.6538 -10.1870 PRESSURE: 960 217.719 46.2955 -128.941 32.7689 -97.7602 251.931 -53.0148 67.2843 17.2792 GPRESSURE: 960 274.607 28.0981 -75.966 67.3972 -92.4866 274.129 -41.838 93.3165 48.1552 PRESSAVG: 960 57.4914 30.1469 -38.2469 41.0021 -60.4445 174.589 79.4274 19.9378 -11.9548 GPRESSAVG: 960 53.3208 29.4931 -28.6268 33.7154 -60.8932 170.786 70.4742 31.0521 -5.84226 TIMING: 960 CPU: 2.97665, 0.00293782/step Wall: 2.97665, 0.00293782/step, 0.407247 hours remaining, 198.316406 MB of memory in use. ENERGY: 960 693.7014 2096.2393 2017.5757 117.2624 -206701.9536 17909.9433 123.8207 0.0000 33752.8700 -149990.5409 294.7722 -183743.4109 -149890.9646 295.6556 45.7462 76.7584 557078.0887 -4.9693 -4.4716 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.134 seconds, 201.406 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.037 seconds, 202.262 MB of memory in use PRESSURE: 1000 -146.391 -239.598 86.9185 -295.596 194.957 -47.3421 27.1306 -120.462 -209.719 GPRESSURE: 1000 -73.5888 -223.336 42.6831 -274.07 172.17 -9.64095 59.6576 -131.972 -152.852 PRESSAVG: 1000 -56.9423 -119.501 -56.8226 -158.489 22.6256 193.654 -49.4968 53.2319 -35.7471 GPRESSAVG: 1000 -50.4012 -110.089 -55.4186 -150.532 16.3864 186.099 -53.3862 50.5864 -36.6734 TIMING: 1000 CPU: 3.26747, 0.0072705/step Wall: 3.26747, 0.0072705/step, 1.00777 hours remaining, 202.265625 MB of memory in use. ENERGY: 1000 735.0104 2058.0336 1995.2836 124.8003 -206554.4685 17729.7527 115.1451 0.0000 33822.5367 -149973.9062 295.3806 -183796.4430 -149881.3738 295.1249 -53.7180 -18.0904 557167.9351 -23.3546 -23.5628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 PRESSURE: 1040 -217.87 -151.847 70.9374 -178.111 -44.8432 -135.767 -83.6594 -80.3557 28.8877 GPRESSURE: 1040 -168.346 -48.0349 102.818 -108.841 -33.5769 -152.577 -93.9642 -89.9642 67.4024 PRESSAVG: 1040 -40.1944 -24.0665 123.613 -64.052 64.9793 -3.35118 11.0611 -13.5809 -52.4715 GPRESSAVG: 1040 -38.7576 -31.8484 133.69 -59.3866 60.9998 -9.13834 12.1245 -8.34524 -50.5217 TIMING: 1040 CPU: 3.43689, 0.00423543/step Wall: 3.43689, 0.00423543/step, 0.58703 hours remaining, 202.265625 MB of memory in use. ENERGY: 1040 755.1880 2135.8280 2005.7309 102.4115 -206917.8027 17920.0165 118.5135 0.0000 33965.4195 -149914.6949 296.6285 -183880.1144 -149819.0700 295.8177 -77.9419 -44.8401 556388.8936 -9.2289 -9.4265 PRESSURE: 1080 -203.058 99.4139 282.324 60.8758 -189.611 -264.519 108.771 -12.2221 -136.332 GPRESSURE: 1080 -155.144 11.3443 283.372 174.644 -179.335 -335.002 134.912 7.12851 -92.1892 PRESSAVG: 1080 -119.285 54.3748 179.321 25.6799 106.193 -149.85 14.6449 10.1265 19.7824 GPRESSAVG: 1080 -118.595 63.6927 166.737 22.3796 108.246 -144.182 21.5313 7.95678 17.5256 TIMING: 1080 CPU: 3.55531, 0.00296043/step Wall: 3.55531, 0.00296044/step, 0.410284 hours remaining, 202.269531 MB of memory in use. ENERGY: 1080 769.3141 2066.4125 2011.2596 129.3720 -206599.2590 17696.4930 116.8213 0.0000 33844.3895 -149965.1971 295.5715 -183809.5865 -149864.6820 297.0297 -176.3338 -142.2226 555579.5262 2.2302 2.3923 PRESSURE: 1120 -139.729 69.5182 -103.624 -61.9772 130.535 -86.3972 -207.689 144.608 59.2855 GPRESSURE: 1120 -122.277 70.7403 16.0989 -56.772 150.751 -111.481 -203.04 93.0516 116.276 PRESSAVG: 1120 75.1277 107.112 56.8928 26.3871 -99.7353 -217.182 -89.0944 31.4693 -90.2536 GPRESSAVG: 1120 76.5418 89.1027 51.9337 29.0298 -101.299 -209.794 -84.0069 26.4839 -91.026 TIMING: 1120 CPU: 3.67221, 0.00292248/step Wall: 3.67221, 0.00292248/step, 0.404991 hours remaining, 202.269531 MB of memory in use. ENERGY: 1120 735.0182 2073.5294 2003.1263 124.3533 -206672.1971 17971.6945 119.5541 0.0000 33684.4589 -149960.4624 294.1748 -183644.9213 -149868.9128 295.6189 16.6973 48.2502 555535.1613 -38.2871 -38.5943 PRESSURE: 1160 -193.568 147.092 2.77024 6.03777 -201.402 -280.804 24.487 -5.78208 -236.397 GPRESSURE: 1160 -150.474 184.717 -30.1234 35.3955 -204.656 -224.526 93.6444 4.97664 -182.971 PRESSAVG: 1160 43.4757 149.147 72.5003 6.84995 15.6601 -150.499 40.503 93.8391 -91.0061 GPRESSAVG: 1160 30.6166 168.312 73.4595 0.863107 22.1088 -160.002 39.1723 93.466 -84.8068 TIMING: 1160 CPU: 3.78987, 0.00294163/step Wall: 3.78987, 0.00294163/step, 0.407611 hours remaining, 202.269531 MB of memory in use. ENERGY: 1160 725.9357 2051.3377 2002.4310 115.0400 -206518.1930 17686.9107 119.3960 0.0000 33889.7784 -149927.3635 295.9679 -183817.1420 -149832.2115 295.5623 -210.4558 -179.3673 555988.5305 -10.6234 -10.6938 PRESSURE: 1200 123.756 61.3066 27.5966 -2.17718 32.443 -441.372 18.5344 -214.805 45.7759 GPRESSURE: 1200 184.133 41.2529 -8.29381 -20.2884 51.3169 -397.779 -93.0905 -262.97 54.9257 PRESSAVG: 1200 42.3162 105.822 -30.1909 -0.0957905 -85.6328 -353.105 -23.3861 -106.604 4.23808 GPRESSAVG: 1200 54.4891 101.33 -34.1649 -0.271091 -89.9595 -346.811 -20.4953 -101.658 -3.40322 TIMING: 1200 CPU: 3.90608, 0.00290522/step Wall: 3.90608, 0.00290522/step, 0.402535 hours remaining, 202.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200 729.1370 2062.7596 2032.3918 98.1356 -207212.0633 18092.8183 122.0108 0.0000 34048.8294 -150025.9807 297.3569 -184074.8102 -149925.8616 296.9598 67.3250 96.7920 554277.6840 -13.0262 -12.9579 PRESSURE: 1240 -185.919 -53.4779 -80.4489 -13.8994 33.3312 -238.781 -127.472 -69.6806 102.644 GPRESSURE: 1240 -137.6 30.6667 -187.43 -24.8707 23.2964 -195.596 10.9097 -58.4745 175.196 PRESSAVG: 1240 41.3888 49.4618 -93.4057 41.5048 -79.2806 -285.681 -114.77 -99.036 49.101 GPRESSAVG: 1240 34.2124 45.5036 -97.7563 40.7653 -78.3709 -292.813 -117.295 -94.2593 56.2307 TIMING: 1240 CPU: 4.02228, 0.00290506/step Wall: 4.02228, 0.00290506/step, 0.40248 hours remaining, 202.269531 MB of memory in use. ENERGY: 1240 772.7996 2041.7631 1979.1196 104.6995 -206975.4965 18012.5647 125.8421 0.0000 34020.2756 -149918.4323 297.1075 -183938.7079 -149819.2207 297.6634 -16.6480 20.2972 555042.7624 3.7364 4.0241 PRESSURE: 1280 269.08 153.464 141.814 172.049 31.1847 7.29704 139.513 130.195 493.012 GPRESSURE: 1280 290.766 153.288 166.268 54.6425 80.5531 -56.53 101.487 169.983 517.853 PRESSAVG: 1280 -70.1472 -37.1587 102.938 0.488764 -101.274 -191.756 59.4756 -53.1237 124.005 GPRESSAVG: 1280 -67.1811 -35.0324 113.522 -1.33743 -101.754 -183.034 62.08 -72.391 121.787 TIMING: 1280 CPU: 4.13819, 0.00289768/step Wall: 4.13819, 0.00289768/step, 0.401425 hours remaining, 202.269531 MB of memory in use. ENERGY: 1280 759.6482 2051.3757 1983.1472 115.1035 -207173.4558 18230.3985 134.6144 0.0000 33927.3243 -149971.8441 296.2958 -183899.1684 -149874.7378 296.3735 264.4257 296.3907 553272.7901 -15.8056 -15.7160 PRESSURE: 1320 20.8445 -58.1575 -85.581 -58.2773 -227.085 -5.95517 45.1537 109.781 18.6905 GPRESSURE: 1320 18.3098 -21.8687 -56.3996 -47.08 -164.634 56.2869 -5.96411 138.127 65.721 PRESSAVG: 1320 122.785 -7.02733 -52.2664 5.25927 -109.832 -39.2338 29.9162 79.7594 136.031 GPRESSAVG: 1320 122.981 -6.73772 -55.7922 11.0064 -106.69 -46.6621 25.0704 93.9725 133.667 TIMING: 1320 CPU: 4.25347, 0.0028819/step Wall: 4.25347, 0.0028819/step, 0.399208 hours remaining, 202.269531 MB of memory in use. ENERGY: 1320 730.1899 2020.9846 1999.6928 125.5783 -206886.3194 17865.1577 135.2841 0.0000 34102.7548 -149906.6773 297.8278 -184009.4321 -149815.1570 296.0875 -62.5168 -26.8676 554276.6695 49.6614 49.9862 PRESSURE: 1360 -219.841 90.3489 -441.945 23.3183 -58.9575 -101.064 -254.95 7.3072 201.498 GPRESSURE: 1360 -175.638 91.6702 -414.959 12.6078 -33.0123 -64.7089 -193.938 14.6731 228.394 PRESSAVG: 1360 82.3056 -74.9244 -141.604 -114.648 -287.475 -21.9145 9.25935 93.1895 118.398 GPRESSAVG: 1360 79.8544 -73.1494 -136.501 -116.871 -286.856 -22.6977 10.6951 92.8858 120.451 TIMING: 1360 CPU: 4.37107, 0.00294001/step Wall: 4.37107, 0.00294001/step, 0.407224 hours remaining, 202.269531 MB of memory in use. ENERGY: 1360 723.9520 2111.1670 2000.3666 118.1074 -206627.3292 17752.6758 127.2522 0.0000 33927.8892 -149865.9189 296.3007 -183793.8081 -149773.8994 296.8709 -25.7666 6.5811 555042.3520 -28.9240 -28.8502 PRESSURE: 1400 168.52 112.555 -77.1164 28.6942 237.271 99.8408 14.4684 69.3014 14.8512 GPRESSURE: 1400 235.546 106.282 -77.5487 15.9297 249.375 118.739 -46.3362 67.8458 41.3229 PRESSAVG: 1400 -55.9988 105.267 -114.163 31.8203 42.7797 31.0279 31.0938 80.1572 -62.6919 GPRESSAVG: 1400 -53.8017 111.998 -121.552 29.8735 42.0057 31.0172 35.3849 73.3409 -63.9255 TIMING: 1400 CPU: 4.48792, 0.00292121/step Wall: 4.48792, 0.00292121/step, 0.404587 hours remaining, 202.269531 MB of memory in use. ENERGY: 1400 691.6406 2077.5905 2010.3958 117.8657 -206769.0470 17884.5399 113.4137 0.0000 34032.4945 -149841.1064 297.2142 -183873.6008 -149747.5841 296.5244 140.2138 175.4146 554965.2585 -25.3037 -25.2405 PRESSURE: 1440 -111.239 91.1134 87.7089 -14.6212 -39.0885 111.629 120.497 -49.7526 -257.52 GPRESSURE: 1440 -79.9965 63.2058 -16.7013 24.5289 -22.2665 156.142 63.4059 -63.5186 -219.132 PRESSAVG: 1440 -24.0026 44.3277 -85.96 -55.3283 62.2954 52.0887 -29.1248 -39.6394 -57.8946 GPRESSAVG: 1440 -19.5351 34.1453 -81.9683 -49.7795 59.9437 55.0653 -32.963 -28.4503 -59.0193 TIMING: 1440 CPU: 4.60398, 0.0029017/step Wall: 4.60398, 0.0029017/step, 0.401853 hours remaining, 202.269531 MB of memory in use. ENERGY: 1440 757.9800 2061.4580 1994.8155 135.1835 -206748.3471 17761.7681 123.6326 0.0000 34094.6209 -149818.8884 297.7568 -183913.5093 -149723.5288 297.2237 -135.9492 -107.1316 555834.3621 -6.5339 -6.2036 PRESSURE: 1480 39.3568 289.239 22.4136 196.274 91.0552 104.993 34.5946 -152.04 -73.7939 GPRESSURE: 1480 114.748 274.892 -60.9214 184.744 124.686 158.286 109.2 -216.349 -73.7018 PRESSAVG: 1480 14.4379 233.522 71.7081 134.804 70.3972 124.002 91.1144 -102.472 -136.885 GPRESSAVG: 1480 9.24792 239.843 73.3026 122.302 77.4348 119.174 86.7904 -108.095 -138.558 TIMING: 1480 CPU: 4.72003, 0.0029012/step Wall: 4.72003, 0.0029012/step, 0.401751 hours remaining, 202.269531 MB of memory in use. ENERGY: 1480 719.5037 2105.9143 2007.7631 111.9177 -206762.9011 17857.9245 128.1222 0.0000 33982.5485 -149849.2071 296.7780 -183831.7556 -149752.1131 297.9330 18.8727 55.2440 555656.5166 -17.3501 -17.2916 PRESSURE: 1520 110.067 106.229 144.641 55.8681 111.895 302.929 105.999 116.088 104.96 GPRESSURE: 1520 176.65 87.1885 118.656 116.535 66.2134 179.179 62.8927 177.677 177.259 PRESSAVG: 1520 122.727 175.686 136.376 112.621 66.326 231.294 122.961 20.9458 -60.5233 GPRESSAVG: 1520 124.833 171.804 128.571 124.98 59.3942 232.96 129.419 17.3889 -56.3745 TIMING: 1520 CPU: 4.83691, 0.00292198/step Wall: 4.83691, 0.00292198/step, 0.404597 hours remaining, 202.269531 MB of memory in use. ENERGY: 1520 791.0128 1982.3079 1966.9158 96.5058 -207254.8551 18330.1814 111.9885 0.0000 34143.0277 -149832.9151 298.1796 -183975.9428 -149735.2308 297.5176 108.9741 140.0409 555013.1313 42.8431 42.6175 PRESSURE: 1560 134.11 -74.1378 236.302 -69.7689 -69.0468 -64.8977 161.718 -171.65 -84.1052 GPRESSURE: 1560 186.333 -81.4366 196.305 -16.1252 -13.352 -51.2021 295.962 -120.423 -94.4931 PRESSAVG: 1560 137.161 25.6541 139.198 2.01551 -63.7255 34.6627 68.3379 -118.714 16.4132 GPRESSAVG: 1560 134.342 25.4561 144.986 0.2749 -54.462 33.3684 55.1942 -106.194 9.69568 TIMING: 1560 CPU: 4.95376, 0.00292129/step Wall: 4.95376, 0.00292129/step, 0.404469 hours remaining, 202.269531 MB of memory in use. ENERGY: 1560 764.3104 2051.9081 1987.4141 114.7106 -207242.5261 18157.6766 113.3099 0.0000 34191.8566 -149861.3400 298.6060 -184053.1966 -149761.4648 298.2238 -6.3472 26.1625 554623.7334 29.9496 29.8587 PRESSURE: 1600 299.468 -59.1916 -171.631 -24.6194 76.1369 64.2004 -219.559 55.0231 95.979 GPRESSURE: 1600 309.18 -4.72418 -234.236 16.5447 145.592 150.775 -119.15 39.6903 122.859 PRESSAVG: 1600 107.39 -5.31414 -78.7479 14.1971 27.1909 67.0468 -129.894 13.1024 -64.2875 GPRESSAVG: 1600 107.866 -6.51729 -72.6949 8.0245 20.5112 72.0725 -120.432 7.73658 -57.738 TIMING: 1600 CPU: 5.07092, 0.00292894/step Wall: 5.07092, 0.00292894/step, 0.405495 hours remaining, 202.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1600 699.8701 2084.0741 2001.9909 119.9893 -207419.0810 18435.0892 124.7786 0.0000 34068.0115 -149885.2772 297.5244 -183953.2887 -149787.8141 297.6375 157.1947 192.5438 555591.2392 23.4312 23.5464 PRESSURE: 1640 334.997 42.7464 -106.039 65.3395 63.0817 -221.662 -84.0567 -96.9554 -53.1809 GPRESSURE: 1640 358.376 99.25 -121.762 42.9704 106.246 -204.223 -1.81009 -70.9207 -31.7383 PRESSAVG: 1640 231.72 -38.8483 -83.7088 -7.5098 -8.06973 -94.4776 -99.6234 -20.3059 -134.16 GPRESSAVG: 1640 234.293 -35.7808 -86.8193 -2.61198 -7.99251 -102.864 -103.71 -20.6877 -136.864 TIMING: 1640 CPU: 5.18763, 0.00291766/step Wall: 5.18763, 0.00291766/step, 0.403902 hours remaining, 202.269531 MB of memory in use. ENERGY: 1640 754.2411 2064.3598 1993.4854 107.9311 -207010.4839 18209.6978 132.1689 0.0000 33869.6821 -149878.9176 295.7924 -183748.5997 -149782.2127 296.5160 114.9660 144.2946 555840.1541 29.8300 29.8124 PRESSURE: 1680 -113.587 -60.3253 9.00663 -17.0701 -11.0049 -265.618 81.9215 -28.9726 -180.58 GPRESSURE: 1680 -128.531 20.1597 -69.934 -7.57502 19.9699 -268.004 121.343 -50.4326 -97.1285 PRESSAVG: 1680 172.985 55.8068 17.4825 82.4322 21.0513 -107.395 74.8821 69.562 -191.219 GPRESSAVG: 1680 171.259 52.2306 21.1402 79.2301 24.1584 -98.4531 73.1899 67.4345 -193.05 TIMING: 1680 CPU: 5.30477, 0.00292869/step Wall: 5.30477, 0.00292869/step, 0.405396 hours remaining, 202.269531 MB of memory in use. ENERGY: 1680 736.1821 2033.9884 2003.4050 110.9578 -206900.1466 17985.8964 127.1723 0.0000 33869.9456 -150032.5990 295.7947 -183902.5446 -149937.3518 295.9041 -101.7239 -68.5633 556829.9811 0.9389 0.7891 PRESSURE: 1720 74.568 107.842 -56.0597 126.821 -79.4885 -161.438 -23.3546 35.1645 -62.3941 GPRESSURE: 1720 96.8517 184.449 -46.5757 48.6132 16.9478 -171.265 -78.12 -10.2463 -80.417 PRESSAVG: 1720 2.58792 -52.7891 -128.661 -22.8597 170.245 -202.272 -70.1192 27.6757 -59.2983 GPRESSAVG: 1720 3.06799 -46.6494 -131.21 -14.2689 170.436 -208.163 -73.0093 30.4129 -58.8189 TIMING: 1720 CPU: 5.42225, 0.00293681/step Wall: 5.42225, 0.00293682/step, 0.406488 hours remaining, 202.269531 MB of memory in use. ENERGY: 1720 733.0505 2068.7332 1975.0756 109.9002 -207168.2935 18067.1107 120.5929 0.0000 34020.5915 -150073.2389 297.1103 -184093.8305 -149975.0803 296.2273 -22.4382 11.1275 555913.3344 37.8447 38.2285 PRESSURE: 1760 -18.9232 -115.781 -180.325 -170.742 -135.408 -197.176 -113.062 -115.454 -161.87 GPRESSURE: 1760 18.2594 -115.187 -199.094 -177.42 -76.7514 -139.749 -95.0209 -101.803 -156.221 PRESSAVG: 1760 69.512 60.3684 -55.7843 46.3568 77.4973 -91.863 -12.204 39.8068 -137.252 GPRESSAVG: 1760 66.6606 54.2732 -55.3559 47.4546 78.6899 -87.6459 -7.27042 36.8347 -137.003 TIMING: 1760 CPU: 5.53817, 0.00289805/step Wall: 5.53817, 0.00289805/step, 0.40109 hours remaining, 202.269531 MB of memory in use. ENERGY: 1760 768.2465 2017.8127 2001.3451 125.7374 -206923.1331 17852.2850 118.9304 0.0000 33956.2419 -150082.5341 296.5483 -184038.7761 -149985.2923 296.5467 -105.4005 -71.5710 555931.9632 3.2523 2.7826 PRESSURE: 1800 6.19002 -19.2918 -67.4144 -66.6001 165.587 34.8651 -40.8052 62.2583 86.1217 GPRESSURE: 1800 79.9066 17.7711 -85.5111 -3.70675 220.27 98.9471 -45.3746 -2.94009 54.9588 PRESSAVG: 1800 -60.4693 -83.5523 -79.9819 -148.121 129.797 -84.1364 -30.2539 -36.7212 44.8767 GPRESSAVG: 1800 -55.1494 -85.0158 -82.7763 -153.671 121.368 -80.3867 -27.6759 -29.9042 48.2975 TIMING: 1800 CPU: 5.65489, 0.00291791/step Wall: 5.65488, 0.00291792/step, 0.403807 hours remaining, 202.269531 MB of memory in use. ENERGY: 1800 744.5393 2090.9439 2016.6814 105.2566 -206943.8189 18035.2266 113.0804 0.0000 33845.8824 -149992.2083 295.5845 -183838.0907 -149901.1174 296.5798 85.9662 118.3784 556107.6489 38.0681 38.1720 PRESSURE: 1840 -350.909 -146.799 -58.89 -118.289 -257.388 -123.936 -56.272 -84.2533 -397.667 GPRESSURE: 1840 -309.906 -179.012 -94.5125 -27.5274 -263.96 -75.7268 -58.8711 -100.925 -339.185 PRESSAVG: 1840 -37.1934 14.7142 -13.4925 6.29747 134.077 -14.634 -6.89453 7.97022 -47.1719 GPRESSAVG: 1840 -39.1344 11.5203 -22.8419 8.39728 138.399 -17.2128 -6.46239 8.00716 -49.0862 TIMING: 1840 CPU: 5.7706, 0.00289299/step Wall: 5.7706, 0.00289299/step, 0.400326 hours remaining, 202.269531 MB of memory in use. ENERGY: 1840 734.0808 2051.5298 2003.3084 120.3233 -206662.7887 17612.3840 116.6261 0.0000 34004.3413 -150020.1950 296.9684 -184024.5363 -149921.8407 296.6159 -335.3214 -304.3501 557217.8711 16.5705 16.7261 PRESSURE: 1880 -164.291 10.7759 67.1994 33.6595 27.0482 22.7189 29.5607 -2.86734 -13.8631 GPRESSURE: 1880 -140.577 -34.3155 9.4906 18.1788 66.9491 108.337 18.6482 -91.0781 20.2505 PRESSAVG: 1880 -97.2049 -27.8125 -5.43914 8.6336 45.1998 -11.7733 -5.54523 1.94407 -82.0829 GPRESSAVG: 1880 -96.3194 -28.8911 3.79602 9.35573 42.348 -17.1806 -2.54796 1.67073 -78.9839 TIMING: 1880 CPU: 5.88534, 0.00286827/step Wall: 5.88534, 0.00286827/step, 0.396873 hours remaining, 202.269531 MB of memory in use. ENERGY: 1880 763.8253 2029.2858 2013.2533 115.5233 -207235.8072 17972.1430 119.5602 0.0000 34266.9036 -149955.3128 299.2614 -184222.2164 -149860.5700 297.1643 -50.3688 -17.7924 556004.6078 -44.6960 -44.3184 PRESSURE: 1920 -35.8965 50.4583 73.6203 1.77431 43.6486 -165.081 5.24167 -128.758 57.9283 GPRESSURE: 1920 8.54766 -27.1778 10.0803 21.3871 79.2158 -233.697 41.2808 -111.348 67.5403 PRESSAVG: 1920 8.64118 0.951554 -23.7213 -10.7513 95.5316 -193.22 -83.5855 -192.118 -12.3416 GPRESSAVG: 1920 10.4884 4.15017 -19.2118 -21.7748 99.2486 -183.179 -81.4929 -197.744 -17.4823 TIMING: 1920 CPU: 6.00144, 0.0029026/step Wall: 6.00144, 0.0029026/step, 0.401591 hours remaining, 202.269531 MB of memory in use. ENERGY: 1920 752.3473 2059.0650 2014.5747 116.5289 -206794.3265 17985.1406 122.8222 0.0000 33874.0087 -149869.8390 295.8301 -183743.8477 -149785.5903 297.7331 21.8935 51.7679 556523.1106 30.6104 30.7515 PRESSURE: 1960 -7.37798 -59.0517 -12.5262 -129.786 182.835 69.58 -70.9676 159.169 68.2461 GPRESSURE: 1960 -7.10547 45.5045 -39.9737 -107.268 246.697 -1.41341 -26.2358 239.339 94.036 PRESSAVG: 1960 -17.558 -42.7008 -6.5459 -105.695 191.542 -144.586 -73.9025 -82.3768 -88.9352 GPRESSAVG: 1960 -21.7237 -36.9202 -22.819 -94.7639 192.003 -148.167 -69.0977 -72.6775 -83.5407 TIMING: 1960 CPU: 6.11832, 0.0029221/step Wall: 6.11832, 0.0029221/step, 0.404256 hours remaining, 202.269531 MB of memory in use. ENERGY: 1960 741.1740 2003.5071 2013.8242 103.5566 -206728.0202 18013.4179 120.3827 0.0000 33790.2046 -149941.9531 295.0983 -183732.1577 -149849.8038 297.0287 81.2345 111.2092 556540.6092 28.3496 28.9127 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.087 seconds, 202.270 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.039 seconds, 202.395 MB of memory in use PRESSURE: 2000 -33.7067 102.024 -26.7333 42.6705 151.485 -383.034 -95.4187 -293.843 90.0144 GPRESSURE: 2000 -38.4824 84.1319 -48.269 -28.7338 174.753 -405.505 -110.167 -256.547 158.215 PRESSAVG: 2000 -63.3077 22.5419 29.6362 -43.5275 70.9522 -163.258 -30.0474 -67.0935 -1.15046 GPRESSAVG: 2000 -57.8561 26.4901 38.2107 -46.3764 62.5987 -167.641 -44.9682 -78.5974 0.94744 TIMING: 2000 CPU: 6.36184, 0.00608793/step Wall: 6.36184, 0.00608793/step, 0.842163 hours remaining, 202.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 759.6277 2007.9043 2005.3975 115.0226 -207104.5472 18125.0988 123.3598 0.0000 34095.1545 -149872.9820 297.7615 -183968.1365 -149776.4843 296.8113 69.2642 98.1618 555714.1019 2.1647 1.8967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 PRESSURE: 2040 212.591 -109.289 104.398 -139.82 -115.013 -57.0928 62.5524 -68.2575 150.975 GPRESSURE: 2040 254.983 -96.4421 28.3263 -95.8727 -35.8219 -102.849 154.818 -63.5446 135.829 PRESSAVG: 2040 89.9206 -87.1755 52.358 -134.673 -28.5183 -171.162 -12.1987 -132.228 -131.786 GPRESSAVG: 2040 81.9506 -101.139 45.4848 -136.736 -19.9717 -174.552 -5.24621 -127.108 -132.49 TIMING: 2040 CPU: 6.48045, 0.00296513/step Wall: 6.48045, 0.00296513/step, 0.410143 hours remaining, 202.398438 MB of memory in use. ENERGY: 2040 721.0330 2007.6379 1992.3057 107.0974 -206891.8229 18179.8141 114.9183 0.0000 33962.2833 -149806.7332 296.6011 -183769.0166 -149719.2217 296.9498 82.8511 118.3299 555508.3602 -23.4613 -23.5038 PRESSURE: 2080 -89.9681 -75.4639 97.9355 -41.1851 94.7057 51.7692 31.0592 -25.1215 132.883 GPRESSURE: 2080 -64.0828 -96.3714 71.3645 1.1626 133.921 86.5358 -3.5936 19.8099 153.633 PRESSAVG: 2080 -115.923 -55.0923 -91.6679 -58.1295 71.1587 -22.0546 -130.075 -65.3511 183.37 GPRESSAVG: 2080 -106.855 -50.6608 -79.4522 -48.1866 66.9142 -22.9246 -123.636 -58.2108 177.87 TIMING: 2080 CPU: 6.59833, 0.00294712/step Wall: 6.59833, 0.00294713/step, 0.40762 hours remaining, 202.398438 MB of memory in use. ENERGY: 2080 739.8248 2033.9887 1998.5057 120.8661 -207054.2703 18178.7492 119.9504 0.0000 34134.5378 -149727.8476 298.1054 -183862.3854 -149627.4752 298.6081 45.8734 74.4904 554742.6229 46.2019 45.9762 PRESSURE: 2120 -3.24858 -194.255 97.0127 -150.698 -198.485 119.442 -0.370197 19.9694 -191.028 GPRESSURE: 2120 15.9389 -215.185 115.131 -71.2797 -136.39 99.2949 -32.5638 5.02572 -165.053 PRESSAVG: 2120 89.2867 -116.926 116.536 -66.511 1.08337 98.9851 27.2518 13.9146 -36.2901 GPRESSAVG: 2120 86.1477 -118.614 114.544 -73.9936 -1.87077 105.672 18.5853 11.725 -28.6066 TIMING: 2120 CPU: 6.71553, 0.00292993/step Wall: 6.71553, 0.00292993/step, 0.40521 hours remaining, 202.398438 MB of memory in use. ENERGY: 2120 709.7121 1999.1448 2009.0335 118.0219 -206503.2848 17728.6812 114.5249 0.0000 34072.1425 -149752.0239 297.5605 -183824.1664 -149652.6329 298.2835 -130.9205 -95.1681 555770.6923 18.0267 18.5568 PRESSURE: 2160 -433.414 -70.3945 108.098 -9.88849 -2.05356 131.098 -49.1917 30.1004 -201.025 GPRESSURE: 2160 -404.748 -170.639 70.3063 56.5726 26.7097 266.086 -95.4698 2.20099 -155.85 PRESSAVG: 2160 -9.56123 -122.079 76.6728 -68.3995 52.6991 70.8813 -41.731 -40.1808 -35.2847 GPRESSAVG: 2160 -9.24318 -122.634 77.2382 -62.1375 58.6136 73.1864 -51.7715 -46.1296 -41.0926 TIMING: 2160 CPU: 6.8331, 0.00293936/step Wall: 6.8331, 0.00293936/step, 0.406481 hours remaining, 202.398438 MB of memory in use. ENERGY: 2160 742.7675 2031.3436 2013.5191 129.3072 -206781.5129 17837.7734 116.4475 0.0000 34199.2458 -149711.1089 298.6705 -183910.3546 -149604.1331 297.2940 -212.1640 -177.9627 556451.0497 2.6177 2.7593 PRESSURE: 2200 -136.966 -91.724 179.05 -78.5304 11.5124 142.318 71.0926 163.147 -289.671 GPRESSURE: 2200 -74.8249 -72.8165 207.385 -188.591 49.7126 134.409 56.2502 99.2362 -298.413 PRESSAVG: 2200 -90.8583 -133.034 228.647 -103.063 120.45 107.616 60.8419 69.8164 -86.7092 GPRESSAVG: 2200 -93.9242 -120.759 219.06 -117.105 117.603 95.2564 77.6964 73.1892 -80.95 TIMING: 2200 CPU: 6.94928, 0.00290451/step Wall: 6.94928, 0.00290451/step, 0.401629 hours remaining, 202.398438 MB of memory in use. ENERGY: 2200 727.6537 2062.6495 2011.8557 120.0826 -206637.5908 17729.1401 115.1592 0.0000 34098.4284 -149772.6216 297.7901 -183871.0500 -149672.2926 297.9767 -138.3751 -107.8419 555988.3282 -19.0393 -19.0906 PRESSURE: 2240 -163.806 10.4354 -23.5176 44.9765 49.6538 -235.829 9.53215 -145.046 -321.125 GPRESSURE: 2240 -136.225 -35.0645 21.0906 42.2707 72.5271 -167.144 -19.2931 -140.554 -273.209 PRESSAVG: 2240 8.78435 18.3667 129.84 33.8915 72.1488 -32.3968 112.211 36.5676 -185.921 GPRESSAVG: 2240 13.9981 18.7668 136.693 36.762 72.7564 -20.0852 109.22 47.4542 -191.513 TIMING: 2240 CPU: 7.06532, 0.00290081/step Wall: 7.06532, 0.0029008/step, 0.401084 hours remaining, 202.398438 MB of memory in use. ENERGY: 2240 743.0735 2074.9236 1993.9356 130.3614 -206732.9190 17861.3004 117.0758 0.0000 34068.2874 -149743.9614 297.5268 -183812.2488 -149650.0997 297.8112 -145.0925 -112.3023 556326.5545 -34.9958 -34.9195 PRESSURE: 2280 -15.1021 9.04788 177.286 64.7895 299.092 -113.057 236.137 63.0064 3.5604 GPRESSURE: 2280 52.2034 9.62145 233.747 54.9528 310.84 -50.434 227.217 14.8208 15.356 PRESSAVG: 2280 -72.3997 -72.119 -1.41294 -16.8043 117.96 -152.443 54.1589 -34.4775 14.6572 GPRESSAVG: 2280 -70.2316 -74.1323 -2.75491 -6.10932 114.378 -144.86 53.093 -50.6626 15.8865 TIMING: 2280 CPU: 7.18074, 0.00288567/step Wall: 7.18074, 0.00288567/step, 0.398961 hours remaining, 202.398438 MB of memory in use. ENERGY: 2280 724.7676 2039.8897 2005.9624 118.8647 -207054.0314 18133.2162 121.6401 0.0000 34074.2129 -149835.4778 297.5786 -183909.6907 -149736.7604 297.0647 95.8501 126.1331 555423.1262 20.0727 20.0109 PRESSURE: 2320 16.548 -87.1977 -8.82038 -46.8971 -8.45076 -228.75 5.45832 61.9608 50.4541 GPRESSURE: 2320 69.113 -79.9294 -61.271 -86.8006 -19.6794 -249.287 -31.6419 68.681 110.76 PRESSAVG: 2320 -5.91507 -39.9349 10.4775 9.38275 27.9968 -91.463 38.0939 146.074 -168.355 GPRESSAVG: 2320 -8.93316 -55.6232 14.4463 15.2598 29.1713 -105.451 40.4096 150.645 -168.086 TIMING: 2320 CPU: 7.29784, 0.00292755/step Wall: 7.29784, 0.00292755/step, 0.404717 hours remaining, 202.570312 MB of memory in use. ENERGY: 2320 737.7983 2065.9488 2013.4779 120.2339 -206939.4561 17948.3095 119.2791 0.0000 34142.7831 -149791.6256 298.1774 -183934.4087 -149692.6674 296.7987 19.5171 53.3978 556138.5090 -48.7576 -49.2827 PRESSURE: 2360 -21.6631 -19.7799 -73.5201 -18.82 -117.545 -259.153 -117.858 47.4867 76.9883 GPRESSURE: 2360 66.1638 7.66899 -95.7735 -46.1703 -60.4 -324.843 -92.9769 11.1815 39.1881 PRESSAVG: 2360 -0.983207 -112.647 -26.5529 -95.4232 73.8994 -290.687 -40.1722 39.1445 -11.7683 GPRESSAVG: 2360 -3.89534 -104.833 -35.8406 -94.4132 81.3049 -288.816 -40.0511 38.8224 -15.033 TIMING: 2360 CPU: 7.41419, 0.00290867/step Wall: 7.41419, 0.00290867/step, 0.402075 hours remaining, 202.570312 MB of memory in use. ENERGY: 2360 769.1491 2046.7708 2000.3823 119.4037 -206911.5267 18102.7485 121.1481 0.0000 34021.1311 -149730.7932 297.1150 -183751.9243 -149636.1996 297.7871 -20.7399 14.9840 556700.2414 20.3827 20.7922 PRESSURE: 2400 97.7662 78.47 109.89 67.4013 -26.1004 -41.3812 42.0974 136.57 -327.53 GPRESSURE: 2400 135.047 51.9846 127.394 94.2462 3.72501 12.8449 50.1324 118.819 -297.886 PRESSAVG: 2400 46.0574 124.945 -60.2395 108.968 86.4449 -131.723 -122.282 105.315 18.8617 GPRESSAVG: 2400 47.0274 128.326 -55.146 98.1828 79.7904 -129.849 -118.087 97.9129 22.384 TIMING: 2400 CPU: 7.53134, 0.00292861/step Wall: 7.53134, 0.00292862/step, 0.4048 hours remaining, 202.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2400 760.8515 2086.0617 2004.6318 122.3482 -206604.3690 17805.3500 130.0441 0.0000 33919.8719 -149775.2099 296.2307 -183695.0817 -149684.8353 298.1811 -85.2881 -53.0379 556183.3432 50.4547 49.7339 PRESSURE: 2440 -126.875 197.469 -242.164 211.647 -106.457 42.8881 -280.404 58.1152 -194.364 GPRESSURE: 2440 -74.7699 99.193 -202.744 163.356 -36.6755 123.884 -342.22 35.3546 -212.333 PRESSAVG: 2440 173.655 12.3561 -30.8949 19.8174 68.9131 16.9516 -80.681 110.684 -199.567 GPRESSAVG: 2440 174.225 1.93077 -27.8066 26.5153 71.378 10.3604 -89.9183 134.051 -201.855 TIMING: 2440 CPU: 7.64693, 0.00288977/step Wall: 7.64693, 0.00288977/step, 0.399399 hours remaining, 202.570312 MB of memory in use. ENERGY: 2440 750.7527 2077.1334 2012.0464 111.7247 -206573.8861 17789.2850 130.1476 0.0000 33857.3344 -149845.4618 295.6845 -183702.7963 -149754.2842 296.7247 -142.5657 -107.9262 556288.4725 14.3338 14.5824 PRESSURE: 2480 134.997 -40.212 90.233 -3.08845 -54.4695 12.5933 -32.5744 -108.095 -160.081 GPRESSURE: 2480 135.222 -128.494 50.0157 -20.916 26.6478 13.8171 -9.83067 -58.4438 -141.113 PRESSAVG: 2480 50.4732 55.4057 -39.8987 74.2363 -151.891 60.0681 -111.317 -15.8453 -50.3382 GPRESSAVG: 2480 48.5703 56.7974 -37.0644 76.1766 -143.917 72.5948 -116.524 -30.7179 -57.4321 TIMING: 2480 CPU: 7.76301, 0.00290199/step Wall: 7.76301, 0.00290199/step, 0.401055 hours remaining, 202.570312 MB of memory in use. ENERGY: 2480 719.8172 2095.0105 2016.7678 118.3779 -206359.8928 17566.7631 124.6619 0.0000 33875.8697 -149842.6247 295.8464 -183718.4943 -149754.5862 296.6773 -26.5179 6.9187 555563.6318 -50.5853 -50.9261 PRESSURE: 2520 -193.454 -91.7323 326.355 -44.8262 -455.417 146.128 65.4329 -35.0901 -59.3081 GPRESSURE: 2520 -129.226 -81.069 215.202 -55.8671 -346.883 151.543 86.2477 8.00247 -137.016 PRESSAVG: 2520 69.5697 -94.9206 247.396 -47.1397 -168.433 56.659 39.2184 -86.1926 165.178 GPRESSAVG: 2520 66.9194 -88.9739 233.821 -55.7738 -175.255 46.7484 43.5673 -87.9528 174.743 TIMING: 2520 CPU: 7.878, 0.00287493/step Wall: 7.878, 0.00287493/step, 0.397283 hours remaining, 202.570312 MB of memory in use. ENERGY: 2520 743.9909 2084.6729 2012.9984 120.9755 -206529.8527 17604.3666 130.3703 0.0000 33936.2565 -149896.2217 296.3738 -183832.4781 -149799.7495 296.3651 -236.0599 -204.3752 555455.2873 22.1047 22.1356 PRESSURE: 2560 245.959 38.7293 245.895 56.2347 -133.517 53.3858 15.514 -97.4795 -122.67 GPRESSURE: 2560 234.783 41.5611 215.232 50.9222 -89.3331 93.8545 34.474 -63.5283 -65.7249 PRESSAVG: 2560 28.1696 -41.7355 260.586 -17.0517 -161.189 163.97 -0.0317506 -6.65626 96.5748 GPRESSAVG: 2560 25.6833 -45.9748 280.266 -7.0437 -157.442 165.191 -15.3595 0.0915098 94.8753 TIMING: 2560 CPU: 7.9948, 0.00291998/step Wall: 7.9948, 0.00291997/step, 0.403476 hours remaining, 202.570312 MB of memory in use. ENERGY: 2560 680.7818 2057.3849 1995.7152 105.8788 -206708.5491 17721.9814 123.4817 0.0000 34159.4619 -149863.8634 298.3231 -184023.3252 -149751.7785 296.6291 -3.4096 26.5750 554716.9603 -12.1481 -12.2945 PRESSURE: 2600 -16.3618 -11.7656 256.39 12.0748 -124.443 144.633 217.219 112.612 111.676 GPRESSURE: 2600 36.7285 54.6509 231.894 -38.2374 -72.9513 197.68 223.205 123.303 95.796 PRESSAVG: 2600 104.467 -139.833 270.638 -118.639 -163.569 116.254 121.051 25.5536 0.880621 GPRESSAVG: 2600 105.071 -136.515 251.586 -121.591 -168.135 114.454 133.39 28.7675 4.80778 TIMING: 2600 CPU: 8.11021, 0.0028852/step Wall: 8.11021, 0.00288521/step, 0.398639 hours remaining, 202.570312 MB of memory in use. ENERGY: 2600 704.3747 2059.3890 2000.5594 118.3573 -206463.8310 17707.5283 105.8017 0.0000 33954.3301 -149813.4905 296.5316 -183767.8206 -149705.0262 297.3278 -9.7097 19.8578 554949.3849 -19.4071 -19.4187 PRESSURE: 2640 9.49603 10.3679 -36.0461 -4.10371 7.04702 -17.8876 74.2305 71.6573 -5.51336 GPRESSURE: 2640 20.8995 2.76656 0.345498 31.1442 -15.1948 -19.1793 78.6761 28.8911 88.0657 PRESSAVG: 2640 -141.95 15.8513 80.7821 18.9713 3.7001 9.36896 133.816 51.0409 76.4286 GPRESSAVG: 2640 -136.96 14.504 88.8418 9.54445 3.96045 11.0771 132.117 45.5228 71.8196 TIMING: 2640 CPU: 8.22726, 0.00292617/step Wall: 8.22726, 0.00292616/step, 0.404266 hours remaining, 202.570312 MB of memory in use. ENERGY: 2640 726.2238 2058.8503 1998.1324 99.2111 -206800.0471 17833.9339 110.7222 0.0000 34198.3538 -149774.6197 298.6627 -183972.9735 -149674.0385 297.9377 3.6766 31.2568 554548.8678 -20.6071 -20.3932 PRESSURE: 2680 313.748 87.2068 -137.124 67.9781 366.598 123.57 10.2248 243.331 -12.9462 GPRESSURE: 2680 390.164 7.35961 -127.297 152.512 364.725 150.348 39.4452 185.61 -4.92226 PRESSAVG: 2680 9.7975 49.2809 -84.4014 35.9986 109.397 -76.2769 52.3283 14.5006 -137.764 GPRESSAVG: 2680 13.76 47.9633 -86.1303 41.3091 105.07 -77.4691 54.3687 21.5324 -136.075 TIMING: 2680 CPU: 8.34249, 0.0028809/step Wall: 8.34249, 0.0028809/step, 0.397981 hours remaining, 202.570312 MB of memory in use. ENERGY: 2680 690.9022 2008.9197 1998.5434 107.2929 -206916.7773 18214.0823 116.8884 0.0000 33908.5516 -149871.5968 296.1318 -183780.1484 -149778.1711 296.7091 222.4667 249.9891 555202.0799 -6.1898 -5.7483 PRESSURE: 2720 -55.1486 24.3336 -113.47 -20.0662 282.653 31.0908 51.6235 165.232 38.6864 GPRESSURE: 2720 -23.3345 37.6011 -66.4355 -16.84 282.254 72.0309 31.6259 88.8962 92.3215 PRESSAVG: 2720 118.287 32.9307 -151.922 -0.918804 48.7537 100.67 5.31886 227.454 -61.616 GPRESSAVG: 2720 112.443 33.4713 -146.377 -7.06655 54.7272 98.1352 -0.343977 220.61 -63.0307 TIMING: 2720 CPU: 8.45974, 0.00293111/step Wall: 8.45974, 0.00293112/step, 0.404885 hours remaining, 202.570312 MB of memory in use. ENERGY: 2720 725.1434 2066.6229 1978.1288 126.3122 -207215.0556 18200.6098 120.3050 0.0000 34150.2786 -149847.6548 298.2429 -183997.9334 -149749.1697 296.7549 88.7301 117.0803 555136.8742 35.1415 34.7133 PRESSURE: 2760 -75.5633 -7.02572 -102.813 5.81003 -188.515 -73.2549 4.18504 125.718 -149.302 GPRESSURE: 2760 -8.97469 -7.54135 -111.198 -5.02047 -196.952 -54.0012 -27.5805 87.1783 -110.218 PRESSAVG: 2760 89.9956 36.9491 -99.5776 24.7236 21.4056 -56.2656 45.4416 121.145 -103.753 GPRESSAVG: 2760 92.3152 39.2599 -97.8034 24.7556 16.4495 -44.7749 54.3015 112.958 -99.9726 TIMING: 2760 CPU: 8.57672, 0.00292456/step Wall: 8.57672, 0.00292456/step, 0.403947 hours remaining, 202.570312 MB of memory in use. ENERGY: 2760 715.5770 2030.6797 2007.8051 114.2163 -206392.6599 17661.4548 135.1494 0.0000 33984.3757 -149743.4019 296.7940 -183727.7776 -149646.8760 297.6014 -137.7934 -105.3818 555996.6161 2.5493 2.9307 PRESSURE: 2800 -262.662 -57.1061 -13.0694 -10.3902 -21.178 -138.416 45.7655 -49.4191 -120.667 GPRESSURE: 2800 -266.561 -82.17 13.9007 -119.283 -10.2458 -112.064 44.1211 -37.6476 -41.3249 PRESSAVG: 2800 -83.6477 16.0744 -65.4779 40.721 -81.1176 -13.6262 13.4273 129.708 79.9043 GPRESSAVG: 2800 -87.6031 21.5843 -74.7404 39.9422 -73.7422 -25.9614 10.763 134.906 76.462 TIMING: 2800 CPU: 8.69304, 0.0029079/step Wall: 8.69304, 0.0029079/step, 0.401614 hours remaining, 202.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2800 707.9355 2173.1565 1985.6760 114.5020 -206467.1865 17630.5747 130.1227 0.0000 33998.7603 -149726.4588 296.9196 -183725.2191 -149626.1135 298.3095 -134.8358 -106.0438 555238.5241 -28.2870 -28.2944 PRESSURE: 2840 -131.447 -70.6082 33.9236 55.5875 -332.213 161.969 80.5029 159.001 71.8518 GPRESSURE: 2840 -119.845 -36.7748 -20.7865 74.2774 -246.869 212.341 5.44587 106.877 68.0082 PRESSAVG: 2840 31.368 -71.0454 39.527 11.6576 -46.3627 9.31938 93.109 60.478 89.4085 GPRESSAVG: 2840 33.7756 -79.1282 35.3763 17.5213 -53.3549 10.6454 95.0662 62.3926 94.1157 TIMING: 2840 CPU: 8.80817, 0.00287827/step Wall: 8.80817, 0.00287827/step, 0.397489 hours remaining, 202.570312 MB of memory in use. ENERGY: 2840 740.0322 2097.7328 1994.8620 111.0728 -206333.6665 17623.9272 120.7715 0.0000 33937.4854 -149707.7824 296.3845 -183645.2679 -149610.2320 296.6442 -130.6028 -99.5684 555700.2198 24.8046 24.8455 PRESSURE: 2880 30.7981 -103.078 -30.5705 47.6788 -165.192 78.1641 -40.8466 -18.6058 -86.7131 GPRESSURE: 2880 31.9568 -129.065 -59.4499 82.7941 -96.6166 40.8103 -12.4635 16.7586 -53.566 PRESSAVG: 2880 -3.85492 -206.75 -0.335631 -65.4724 -125.1 35.3719 19.101 -14.7358 101.709 GPRESSAVG: 2880 2.72821 -199.439 -0.400032 -70.8378 -121.424 39.9851 23.5751 -14.5985 90.736 TIMING: 2880 CPU: 8.92404, 0.0028969/step Wall: 8.92404, 0.0028969/step, 0.400029 hours remaining, 202.773438 MB of memory in use. ENERGY: 2880 732.3525 2117.7143 1971.1258 110.6437 -206648.9866 17732.5058 107.1221 0.0000 34271.0442 -149606.4782 299.2976 -183877.5224 -149514.3774 297.7140 -73.7022 -39.4086 555515.6804 -9.0818 -9.3200 PRESSURE: 2920 -66.3948 -182.696 80.0182 -68.5554 171.047 176.841 87.3455 -0.818175 35.975 GPRESSURE: 2920 -86.4907 -120.938 58.8571 1.43494 247.886 204.221 85.7332 -64.6499 90.6335 PRESSAVG: 2920 83.9172 -170.863 114.712 -26.9348 -57.1398 206.844 118.435 67.9135 -51.3988 GPRESSAVG: 2920 81.1483 -169.057 112.528 -19.2293 -58.4149 202.878 119.496 67.7271 -47.4648 TIMING: 2920 CPU: 9.04092, 0.00292202/step Wall: 9.04092, 0.00292202/step, 0.403465 hours remaining, 202.773438 MB of memory in use. ENERGY: 2920 736.9729 2062.8788 1981.9019 111.9421 -206642.5595 17877.6858 110.8242 0.0000 34165.6333 -149594.7205 298.3770 -183760.3538 -149498.1997 297.0023 46.8756 84.0097 555295.3665 -8.2071 -8.2438 PRESSURE: 2960 4.90518 -74.2872 -27.9617 -31.1639 27.0539 223.369 -76.0082 -9.40585 162.42 GPRESSURE: 2960 75.5871 -13.2534 -39.0095 -68.4477 2.70925 177.644 -50.1433 49.2515 214.545 PRESSAVG: 2960 -76.3531 -6.78695 -10.6172 74.4088 68.592 242.524 -45.4422 30.6221 76.6229 GPRESSAVG: 2960 -77.4272 -11.0342 1.40549 72.0792 70.3941 239.854 -64.7833 35.4768 75.2733 TIMING: 2960 CPU: 9.15614, 0.0028804/step Wall: 9.15614, 0.0028804/step, 0.397688 hours remaining, 202.773438 MB of memory in use. ENERGY: 2960 773.9738 2038.8240 1996.8920 104.1109 -206826.2764 18059.2603 119.2011 0.0000 33992.5018 -149741.5125 296.8650 -183734.0143 -149646.3704 296.7640 64.7930 97.6136 555026.4239 22.9539 22.7467 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.010 seconds, 202.773 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.004 seconds, 202.773 MB of memory in use PRESSURE: 3000 -151.197 -113.054 35.6331 -120.032 -85.1549 0.08097 -6.36 -209.916 -181.84 GPRESSURE: 3000 -106.59 -187.175 70.1287 -63.5106 -52.9957 61.4147 4.75969 -316.937 -153.449 PRESSAVG: 3000 -6.14566 -50.7693 86.8474 -35.6154 22.8211 134.293 47.5943 -87.7008 -67.9226 GPRESSAVG: 3000 -6.49786 -46.8037 83.899 -44.4389 15.4443 141.84 63.8248 -98.6001 -60.3898 TIMING: 3000 CPU: 9.28936, 0.00333042/step Wall: 9.28936, 0.00333042/step, 0.459782 hours remaining, 202.773438 MB of memory in use. ENERGY: 3000 739.7378 2042.7691 2007.5677 111.6538 -206481.0400 17818.5614 132.9290 0.0000 33882.9289 -149744.8923 295.9080 -183627.8212 -149641.3761 295.5425 -139.3975 -104.3450 556107.7856 -17.0824 -17.1478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 PRESSURE: 3040 -130.603 123.956 -41.4415 111.417 -89.9466 93.3745 -85.4496 -26.9824 128.683 GPRESSURE: 3040 -96.4386 46.392 -41.5943 101.138 -40.0365 125.049 -106.632 -34.9496 149.897 PRESSAVG: 3040 -108.219 54.7684 -16.1778 41.6095 -11.4565 39.1981 -64.2237 -134.096 144.214 GPRESSAVG: 3040 -112.662 45.8404 -19.4685 54.493 -0.048135 36.4287 -61.9455 -122.824 136.138 TIMING: 3040 CPU: 9.40981, 0.00301126/step Wall: 9.40981, 0.00301126/step, 0.415687 hours remaining, 202.773438 MB of memory in use. ENERGY: 3040 703.2218 2069.7635 1998.4709 108.3108 -206723.8927 17979.1963 123.7687 0.0000 34015.2395 -149725.9212 297.0635 -183741.1606 -149626.5313 296.9297 -30.6224 4.4739 556105.2458 8.1792 7.8093 PRESSURE: 3080 -63.2083 56.0948 -19.4089 111.641 77.7557 -3.86478 -60.6629 -24.087 186.141 GPRESSURE: 3080 -71.7786 44.0897 -26.3276 85.8892 161.151 37.3768 -54.3477 6.68101 214.485 PRESSAVG: 3080 64.3895 19.3737 6.51079 42.1542 -31.0883 31.7508 -41.4348 -63.8461 57.925 GPRESSAVG: 3080 63.2993 27.3306 12.6054 43.2477 -31.5193 29.5314 -51.9064 -67.7147 60.382 TIMING: 3080 CPU: 9.52554, 0.00289332/step Wall: 9.52554, 0.00289332/step, 0.399374 hours remaining, 202.773438 MB of memory in use. ENERGY: 3080 762.4474 2120.7035 1992.9012 111.8221 -206700.5179 17959.8481 116.9036 0.0000 33922.8732 -149713.0188 296.2569 -183635.8920 -149614.9632 296.4304 66.8960 101.2861 556411.2999 30.4087 30.7207 PRESSURE: 3120 41.5511 13.4658 2.54428 16.0968 64.9903 -41.8126 45.8265 -13.4667 -160.31 GPRESSURE: 3120 109.705 27.3818 -39.4017 7.13166 71.5303 -34.2033 39.465 -17.5575 -123.771 PRESSAVG: 3120 -31.076 -25.2792 -94.6487 2.86496 67.3413 -58.5781 -91.5521 -40.9157 8.93114 GPRESSAVG: 3120 -23.3963 -21.9139 -95.6539 -7.00492 59.5722 -53.5346 -85.217 -42.5213 7.64537 TIMING: 3120 CPU: 9.64089, 0.00288375/step Wall: 9.64089, 0.00288375/step, 0.398021 hours remaining, 202.773438 MB of memory in use. ENERGY: 3120 717.8065 2003.2337 2006.0499 105.7889 -206046.2748 17593.8639 120.6215 0.0000 33899.3722 -149599.5381 296.0516 -183498.9103 -149500.1238 295.9925 -17.9229 19.1549 557271.4224 15.0655 14.6071 PRESSURE: 3160 -15.4934 -127.721 -99.7412 -149.745 -47.4616 199.96 -56.6665 140.522 -64.6471 GPRESSURE: 3160 -25.482 -126.538 -199.419 -22.1399 -30.8627 223.506 -30.3416 116.607 36.5155 PRESSAVG: 3160 36.8364 -5.80671 20.284 -18.3568 7.9784 163.365 68.0848 155.38 -28.6664 GPRESSAVG: 3160 31.6391 -13.4238 18.8141 -15.2033 10.4821 151.907 71.6718 156.596 -25.6614 TIMING: 3160 CPU: 9.75641, 0.00288806/step Wall: 9.75641, 0.00288806/step, 0.398584 hours remaining, 202.773438 MB of memory in use. ENERGY: 3160 769.0652 2048.3806 2002.3969 114.1303 -206749.6068 18036.4490 128.4433 0.0000 34018.5932 -149632.1483 297.0928 -183650.7414 -149536.4974 296.2416 -42.5340 -6.6098 556519.7159 5.3828 5.4866 PRESSURE: 3200 -159.001 -157.217 259.798 -174.345 -87.2667 114.289 209.13 36.7258 505.331 GPRESSURE: 3200 -54.1281 -113.72 326.919 -160.602 -64.6893 133.222 221.765 62.3059 473.326 PRESSAVG: 3200 5.28231 9.50728 52.2743 -2.09038 -57.1344 135.311 37.9302 61.1382 140.038 GPRESSAVG: 3200 9.2152 13.2001 51.3369 4.75725 -57.1478 136.523 28.4969 70.0602 136.485 TIMING: 3200 CPU: 9.87262, 0.00290518/step Wall: 9.87262, 0.00290518/step, 0.400914 hours remaining, 202.773438 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: 3200 737.6438 2061.7382 1978.3581 107.4975 -206618.1851 17974.0025 121.7539 0.0000 34097.9080 -149539.2831 297.7855 -183637.1910 -149442.8694 297.3802 86.3541 118.1694 556896.8448 29.3954 29.5174 PRESSURE: 3240 136.96 26.8404 173.196 -23.5879 32.7032 99.5728 126.082 68.3788 -152.236 GPRESSURE: 3240 105.576 61.7859 113.306 -46.0011 50.3281 110.3 145.482 110.276 -42.9797 PRESSAVG: 3240 -69.111 -106.919 175.722 -149.243 -39.3439 147.762 117.961 101.082 1.01779 GPRESSAVG: 3240 -73.9287 -102.623 169.874 -160.62 -38.0036 157.151 129.682 84.7995 4.4351 TIMING: 3240 CPU: 9.98871, 0.00290229/step Wall: 9.98871, 0.00290229/step, 0.400483 hours remaining, 202.773438 MB of memory in use. ENERGY: 3240 732.1828 2086.4695 2016.7344 114.9089 -206377.6090 17810.1333 122.2409 0.0000 34022.1103 -149472.8288 297.1236 -183494.9391 -149372.6719 297.7879 5.8091 37.6415 556463.2672 -35.8123 -35.8324 PRESSURE: 3280 -209.851 -89.567 54.9927 -92.3418 -296.187 -39.3308 26.1006 0.623914 -276.546 GPRESSURE: 3280 -120.978 -98.1631 29.521 -233.864 -315.22 0.467258 40.4355 102.48 -241.73 PRESSAVG: 3280 73.2384 -48.6547 69.1187 -71.4826 -35.4141 62.1001 38.6002 45.9124 -8.77197 GPRESSAVG: 3280 77.2326 -53.3584 79.737 -71.2717 -40.6733 64.9091 33.7232 50.8794 -7.27252 TIMING: 3280 CPU: 10.1048, 0.00290106/step Wall: 10.1048, 0.00290106/step, 0.400281 hours remaining, 202.773438 MB of memory in use. ENERGY: 3280 735.7926 2052.6562 1989.1188 121.8792 -206303.0056 17732.7158 124.5578 0.0000 34223.1936 -149323.0914 298.8797 -183546.2850 -149222.4217 297.1501 -260.8611 -225.9762 557927.3123 9.6841 9.7623 PRESSURE: 3320 -148.135 22.6505 14.4768 -6.44817 276.656 -116.617 39.5299 74.7338 -141.976 GPRESSURE: 3320 -57.9511 48.6724 96.7347 -61.382 288.311 -185.574 -40.0315 163.267 -144.259 PRESSAVG: 3320 14.8757 -43.2695 72.2547 -62.1852 8.02818 -105.079 53.8047 36.7367 -127.662 GPRESSAVG: 3320 13.9259 -45.041 57.6498 -52.7886 8.14647 -110.873 54.5928 43.9588 -127.486 TIMING: 3320 CPU: 10.2225, 0.00294342/step Wall: 10.2225, 0.00294342/step, 0.406094 hours remaining, 202.773438 MB of memory in use. ENERGY: 3320 737.0499 2084.6429 1976.4854 117.1282 -206409.8845 17922.1592 128.6311 0.0000 34137.5052 -149306.2826 298.1313 -183443.7878 -149210.9437 298.6991 -4.4848 28.7002 557237.8497 -34.9194 -35.1378 PRESSURE: 3360 185.827 63.6658 -73.5947 25.2017 -23.0788 -177.785 41.8385 -3.39838 -183.867 GPRESSURE: 3360 237.366 11.2272 -85.6984 42.5579 -0.208052 -157.724 34.2286 28.9288 -160.53 PRESSAVG: 3360 179.518 53.825 -93.2802 18.0187 -52.5618 -158.054 -11.3281 26.714 -40.1834 GPRESSAVG: 3360 181.52 60.4157 -86.8485 10.6764 -50.3283 -148.665 -14.4685 25.3634 -45.2229 TIMING: 3360 CPU: 10.3384, 0.00289841/step Wall: 10.3384, 0.00289841/step, 0.399852 hours remaining, 202.773438 MB of memory in use. ENERGY: 3360 747.9749 2031.0911 1999.3772 103.6672 -206334.9923 17901.2268 123.5429 0.0000 34061.9456 -149366.1665 297.4714 -183428.1121 -149274.5545 298.0432 -7.0397 25.5426 556859.2726 28.9242 28.6562 PRESSURE: 3400 -53.1345 60.9779 -21.9488 4.18367 -301.417 -216.7 47.6003 -135.072 8.81586 GPRESSURE: 3400 -37.0916 72.9804 -63.8503 45.9525 -230.76 -166.261 50.1885 -133.16 9.06548 PRESSAVG: 3400 139.682 82.571 -54.217 45.3061 -66.849 -137.17 44.5853 -6.62537 -58.1232 GPRESSAVG: 3400 137.871 84.2938 -54.8009 49.0858 -64.7449 -147.659 41.6818 -2.30998 -57.6289 TIMING: 3400 CPU: 10.4544, 0.00290034/step Wall: 10.4544, 0.00290034/step, 0.400086 hours remaining, 202.773438 MB of memory in use. ENERGY: 3400 753.3838 2097.8840 1978.5397 92.4952 -206127.1530 17816.2326 123.0199 0.0000 33907.5309 -149358.0670 296.1229 -183265.5979 -149263.1903 297.4080 -115.2451 -86.2620 557012.4084 4.9034 5.1659 PRESSURE: 3440 36.1258 21.3673 256.926 51.1639 281.466 31.1343 229.914 102.759 46.2966 GPRESSURE: 3440 48.9779 23.9825 150.945 46.5869 297.091 31.3902 297.927 64.1577 124.491 PRESSAVG: 3440 -70.5356 54.1218 94.7016 45.2333 183.906 -81.6968 117.279 -8.20532 -68.9692 GPRESSAVG: 3440 -69.2139 52.4155 95.9791 38.8817 179.404 -77.7625 127.539 -10.9532 -63.7285 TIMING: 3440 CPU: 10.5709, 0.00291078/step Wall: 10.5709, 0.00291078/step, 0.401493 hours remaining, 202.773438 MB of memory in use. ENERGY: 3440 727.8650 2086.1412 1996.6125 116.2119 -206446.2212 17992.7126 119.8707 0.0000 34005.8122 -149400.9950 296.9812 -183406.8073 -149302.3973 297.4096 121.2960 156.8531 556777.9884 14.8006 15.4872 PRESSURE: 3480 -168.989 -179.363 168.273 -113.073 -189.301 -18.2019 186.153 75.9917 -47.1283 GPRESSURE: 3480 -134.769 -126.247 146.43 -110.439 -116.206 69.4371 197.115 66.7533 -40.0573 PRESSAVG: 3480 13.0615 -23.8939 43.9753 24.4582 11.1191 21.2296 27.1868 99.9078 -80.662 GPRESSAVG: 3480 18.252 -31.523 53.3978 40.2812 12.8728 17.1294 21.2715 94.4585 -87.5166 TIMING: 3480 CPU: 10.6876, 0.00291711/step Wall: 10.6876, 0.00291711/step, 0.402335 hours remaining, 202.773438 MB of memory in use. ENERGY: 3480 762.2561 2069.1467 1989.5347 109.9017 -206091.7920 17652.6207 108.7984 0.0000 34103.8321 -149295.7017 297.8372 -183399.5337 -149201.0386 297.5507 -135.1395 -97.0111 557189.2830 -18.8271 -18.7973 PRESSURE: 3520 113.416 -33.7878 5.83722 4.13167 62.3265 -41.1795 -6.26556 55.1159 112.221 GPRESSURE: 3520 123.982 35.44 -31.8483 -19.5732 169.721 -37.336 44.1366 121.761 98.906 PRESSAVG: 3520 -44.1001 -130.211 141.044 -84.738 147.159 3.15228 146.736 100.314 -42.0802 GPRESSAVG: 3520 -52.1692 -126.646 131.26 -91.0488 151.636 10.5435 153.063 87.4696 -39.3331 TIMING: 3520 CPU: 10.8038, 0.00290668/step Wall: 10.8038, 0.00290668/step, 0.400863 hours remaining, 202.773438 MB of memory in use. ENERGY: 3520 723.4464 2017.6779 1993.2851 120.2390 -206400.1310 17929.5416 113.8059 0.0000 34051.6083 -149450.5267 297.3812 -183502.1350 -149351.1023 297.1078 95.9876 130.8698 555949.4741 20.3261 20.0446 PRESSURE: 3560 -65.0313 -104.937 48.4664 -49.555 28.9147 137.742 38.2557 239.379 33.1453 GPRESSURE: 3560 -28.2841 -146.788 97.5469 42.9512 38.2354 155.093 -32.1633 288.88 87.2382 PRESSAVG: 3560 11.1638 -29.7445 14.0298 18.1055 136.341 80.7667 -3.80033 178.031 -50.1885 GPRESSAVG: 3560 15.9978 -22.7373 11.3192 12.6126 133.717 73.7017 -4.24913 184.074 -52.2893 TIMING: 3560 CPU: 10.9193, 0.00288708/step Wall: 10.9193, 0.00288708/step, 0.398129 hours remaining, 202.773438 MB of memory in use. ENERGY: 3560 702.9755 2036.8072 2003.5202 114.7057 -206346.3634 17829.9265 115.4737 0.0000 34103.5473 -149439.4073 297.8348 -183542.9546 -149333.5116 297.2323 -0.9904 32.3965 555818.4388 32.4386 32.4751 PRESSURE: 3600 -76.6204 -101.93 -132.155 -30.9974 -31.1708 9.41597 -104.968 157.8 -527.379 GPRESSURE: 3600 -89.1147 -100.987 -43.2652 -66.2637 24.7028 78.2425 -152.872 191.681 -454.87 PRESSAVG: 3600 51.0894 -49.5824 48.2337 25.5823 83.7162 -14.5253 66.4153 108.39 -124.884 GPRESSAVG: 3600 41.0745 -62.9914 57.6788 28.7866 87.333 -21.7943 61.4123 123.775 -119.621 TIMING: 3600 CPU: 11.0364, 0.00292808/step Wall: 11.0364, 0.00292808/step, 0.40375 hours remaining, 202.773438 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: 3600 805.8533 2023.6583 2011.3939 114.6817 -206004.5949 17599.1119 121.3786 0.0000 33987.7998 -149340.7175 296.8239 -183328.5173 -149244.5694 297.4537 -211.7235 -173.0941 554327.8264 3.3073 2.9287 PRESSURE: 3640 146.582 -31.4202 -15.2967 -48.192 -152.401 -46.261 13.3079 32.3327 -245.323 GPRESSURE: 3640 182.362 -38.0223 -41.8812 -27.7464 -121.53 -75.8376 -45.648 85.8028 -202.424 PRESSAVG: 3640 89.2472 -61.975 -76.2586 -37.3129 -18.2475 -49.0502 -35.767 76.4405 -72.5415 GPRESSAVG: 3640 95.3082 -54.8512 -82.6435 -36.6573 -22.1716 -42.6301 -33.5872 64.4647 -74.3336 TIMING: 3640 CPU: 11.1531, 0.00291757/step Wall: 11.1531, 0.00291757/step, 0.402268 hours remaining, 202.773438 MB of memory in use. ENERGY: 3640 741.6836 2039.8556 2014.6859 100.5868 -206075.3263 17481.3168 120.8939 0.0000 34223.0822 -149353.2216 298.8787 -183576.3038 -149259.5798 298.7292 -83.7139 -47.1974 554121.1079 -0.5139 -0.3990 PRESSURE: 3680 14.751 108.184 -151.213 45.2225 -20.6188 -117.924 -109.935 -87.0756 -80.4635 GPRESSURE: 3680 22.192 96.1867 -214.868 41.3503 -9.78426 -126.193 -73.484 -94.321 5.61014 PRESSAVG: 3680 37.4289 -59.0563 -140.568 -88.6384 -49.5723 -45.5952 -115.017 13.3423 -24.3346 GPRESSAVG: 3680 32.7648 -58.3213 -140.015 -88.4139 -52.2848 -43.3785 -125.898 16.3732 -17.4031 TIMING: 3680 CPU: 11.2684, 0.00288171/step Wall: 11.2684, 0.00288171/step, 0.397291 hours remaining, 202.773438 MB of memory in use. ENERGY: 3680 726.5872 2047.0569 1982.1786 102.9627 -206354.1994 17797.1853 125.5537 0.0000 34181.3741 -149391.3009 298.5144 -183572.6751 -149297.1333 298.2794 -28.7771 6.0060 553914.5081 -12.1593 -12.3077 PRESSURE: 3720 -159.744 23.7779 -18.2782 -80.7978 -59.0675 205.586 -73.0435 134.927 -104.122 GPRESSURE: 3720 -100.99 90.0315 -0.920204 -63.5158 -101.249 104.154 -160.323 164.026 -28.4947 PRESSAVG: 3720 27.5055 30.6193 -33.339 -62.5159 8.27849 98.7837 -34.8728 70.6722 34.7467 GPRESSAVG: 3720 32.5227 39.8334 -32.6913 -58.5643 8.03103 94.4896 -21.8862 65.8794 31.6429 TIMING: 3720 CPU: 11.3838, 0.00288558/step Wall: 11.3838, 0.00288558/step, 0.397793 hours remaining, 202.773438 MB of memory in use. ENERGY: 3720 726.8549 2028.0211 2018.7775 115.9029 -206337.6462 17690.8192 115.4765 0.0000 34184.0015 -149457.7926 298.5374 -183641.7941 -149363.8096 298.4224 -107.6446 -76.9112 554777.5536 23.5102 24.0655 PRESSURE: 3760 176.376 -98.2027 95.6693 -183.641 59.2951 144.888 3.94054 36.32 -141.962 GPRESSURE: 3760 195.248 -72.4725 -3.89612 -111.928 98.3604 120.202 12.5305 55.4926 -95.8407 PRESSAVG: 3760 -101.467 22.9621 153.766 -71.5443 -49.9959 206.448 76.7664 120.517 46.6139 GPRESSAVG: 3760 -104.345 23.8936 155.795 -85.7821 -43.5649 206.407 65.3925 130.624 44.1923 TIMING: 3760 CPU: 11.4998, 0.0028989/step Wall: 11.4998, 0.00289891/step, 0.399598 hours remaining, 202.773438 MB of memory in use. ENERGY: 3760 735.3331 2033.2983 2003.5893 108.7045 -206545.6213 17782.4680 117.4799 0.0000 34343.1933 -149421.5549 299.9276 -183764.7482 -149326.3064 298.7988 31.2364 65.9224 554586.9369 -34.9496 -34.5724 PRESSURE: 3800 -83.1773 109.758 108.627 70.9432 -14.2136 29.2211 57.9159 -122.632 8.55821 GPRESSURE: 3800 -26.8266 132.515 61.1345 17.6199 30.3037 99.2102 31.9899 -100.983 8.77132 PRESSAVG: 3800 -15.7467 64.6069 14.6208 7.35807 -26.1321 55.0357 -68.1684 -75.37 -4.92801 GPRESSAVG: 3800 -13.1373 63.5644 5.2411 7.23673 -22.4345 59.9576 -54.214 -82.7713 -11.1357 TIMING: 3800 CPU: 11.615, 0.00287939/step Wall: 11.615, 0.0028794/step, 0.396877 hours remaining, 202.773438 MB of memory in use. ENERGY: 3800 732.6248 2007.1735 2001.3626 108.9226 -206208.7907 17703.4755 118.7676 0.0000 34160.8498 -149375.6142 298.3352 -183536.4641 -149277.8863 298.6187 -29.6109 4.0828 554382.8749 -15.6023 -15.5692 PRESSURE: 3840 157.542 37.3461 133.456 65.6208 401.805 181.522 95.9274 -9.57433 -7.3115 GPRESSURE: 3840 206.829 142.95 103.977 88.9258 419.984 270.015 163.395 -31.7006 14.8173 PRESSAVG: 3840 165.719 22.8496 103.538 11.1263 70.7793 159.65 69.8639 -42.4351 -122.346 GPRESSAVG: 3840 160.816 18.1373 108.773 17.2578 67.5377 159.847 65.8315 -46.6192 -114.345 TIMING: 3840 CPU: 11.7308, 0.00289636/step Wall: 11.7308, 0.00289635/step, 0.399182 hours remaining, 202.773438 MB of memory in use. ENERGY: 3840 718.3846 2072.8245 2001.4150 111.8175 -206433.8910 18010.1086 120.4355 0.0000 34052.1940 -149346.7114 297.3863 -183398.9054 -149250.0288 298.1662 184.0117 213.8767 554482.5791 38.0506 38.0027 PRESSURE: 3880 121.308 -52.6747 89.9538 23.9522 296.573 139.393 139.185 59.5457 78.5152 GPRESSURE: 3880 163.087 -73.1649 96.3838 124.677 268.276 184.108 202.054 104.203 163.224 PRESSAVG: 3880 110.226 -130.054 -17.7431 -78.0686 18.1499 57.8184 -13.16 -65.5332 -0.0854101 GPRESSAVG: 3880 120.313 -132.398 -12.8861 -80.4748 9.79675 60.9615 -17.2866 -64.9744 -1.20634 TIMING: 3880 CPU: 11.8471, 0.00290647/step Wall: 11.8471, 0.00290647/step, 0.400543 hours remaining, 202.773438 MB of memory in use. ENERGY: 3880 711.2390 2008.0811 1982.6922 112.8958 -206586.0911 18059.7836 123.6638 0.0000 34275.5906 -149312.1451 299.3373 -183587.7357 -149217.6004 297.8653 165.4652 198.1958 554606.0206 42.7636 42.9677 PRESSURE: 3920 105.497 -157.642 210.949 -45.4793 -156.583 -51.339 150.073 -119.675 -333.854 GPRESSURE: 3920 125.816 -156.388 170.667 7.5046 -158.563 -107.991 127.874 -26.264 -252.134 PRESSAVG: 3920 61.2327 -54.8912 140.825 36.1887 39.4183 42.1661 135.429 -24.9065 -133.468 GPRESSAVG: 3920 55.891 -61.7169 139.31 42.5905 45.8006 43.3027 134.889 -23.1948 -136.033 TIMING: 3920 CPU: 11.9634, 0.00290808/step Wall: 11.9634, 0.00290808/step, 0.400733 hours remaining, 202.773438 MB of memory in use. ENERGY: 3920 757.9884 2045.1227 1990.6857 127.8103 -206539.1963 17931.5158 124.6783 0.0000 34275.8951 -149285.5001 299.3399 -183561.3952 -149186.1756 299.1359 -128.3133 -94.9604 555764.2248 -10.9392 -11.4473 PRESSURE: 3960 -17.8886 -250.049 -109.569 -86.281 25.7094 5.38406 -149.291 64.4951 -381.781 GPRESSURE: 3960 22.7253 -294.684 -140.059 15.4359 64.6384 58.5324 -125.19 36.8638 -344.389 PRESSAVG: 3960 132.081 -136.066 81.2223 4.51816 -40.8481 -24.4766 41.1118 -35.3787 -164.528 GPRESSAVG: 3960 134.14 -132.915 77.9216 4.91316 -41.1849 -31.7144 36.8026 -27.2943 -166.992 TIMING: 3960 CPU: 12.0795, 0.00290354/step Wall: 12.0795, 0.00290354/step, 0.400076 hours remaining, 202.773438 MB of memory in use. ENERGY: 3960 705.5334 1994.2882 1995.7893 116.1181 -206589.6762 17880.7532 122.5010 0.0000 34351.1896 -149423.5035 299.9975 -183774.6932 -149323.7952 299.2711 -124.6535 -85.6751 555355.4499 -24.4319 -24.6788 PRESSURE: 4000 -101.765 -31.0223 -185.268 94.5083 -67.5449 94.2273 -249.869 189.168 72.0552 GPRESSURE: 4000 -88.9926 -0.165337 -77.2938 74.4578 -38.1291 103.48 -259.216 146.892 123.579 PRESSAVG: 4000 27.1415 -110.564 -123.659 44.0101 11.0147 21.0193 -174.46 106.973 -91.4622 GPRESSAVG: 4000 22.9938 -113.43 -131.874 41.7382 9.5769 16.8843 -164.081 102.726 -86.7964 TIMING: 4000 CPU: 12.1982, 0.00296651/step Wall: 12.1982, 0.00296651/step, 0.408719 hours remaining, 202.773438 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: 4000 743.2873 2017.7347 2007.0585 113.9926 -206548.4867 17974.2926 138.1151 0.0000 34231.8160 -149322.1899 298.9550 -183554.0059 -149228.9738 299.4102 -32.4182 -1.1808 555021.4082 -17.7687 -18.0752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.127 seconds, 202.773 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.020 seconds, 202.773 MB of memory in use PRESSURE: 4040 -58.226 50.2186 100.243 119.459 -51.5329 -7.01345 83.9974 -41.0377 20.9396 GPRESSURE: 4040 -41.7909 50.6792 138.905 133.835 28.2257 25.3927 96.8934 -19.0607 23.608 PRESSAVG: 4040 -10.7519 -92.2927 72.5615 1.15122 10.8456 49.9035 19.646 99.0394 -140.578 GPRESSAVG: 4040 -6.6501 -83.7781 79.4397 0.140193 10.2366 41.4494 19.6999 105.329 -143.716 TIMING: 4040 CPU: 12.5159, 0.00794266/step Wall: 12.5159, 0.00794266/step, 1.09423 hours remaining, 202.773438 MB of memory in use. ENERGY: 4040 741.2716 2023.0118 2013.3104 116.9220 -206447.0699 17919.7042 128.7306 0.0000 34197.3615 -149306.7578 298.6541 -183504.1193 -149213.1552 298.3110 -29.6065 3.3476 555989.8954 -46.8281 -46.7100 PRESSURE: 4080 182.926 46.022 -180.125 79.8807 174.846 -125.733 -122.04 -124.299 -140.53 GPRESSURE: 4080 156.304 19.6393 -97.9356 74.9639 214.33 -116.409 -147.723 -145.289 -60.5266 PRESSAVG: 4080 -63.4728 5.46717 -130.577 45.5035 103.726 13.9056 -110.816 -33.3906 -75.4486 GPRESSAVG: 4080 -57.5674 12.7338 -117.124 47.1162 104.577 26.9113 -117.598 -45.1642 -82.5151 TIMING: 4080 CPU: 12.6339, 0.00295054/step Wall: 12.6339, 0.00295054/step, 0.406454 hours remaining, 202.773438 MB of memory in use. ENERGY: 4080 745.2515 2088.2965 1984.7567 118.9463 -206282.1602 17961.5152 124.3856 0.0000 33918.6502 -149340.3582 296.2200 -183259.0084 -149248.5475 298.0937 72.4142 103.3690 555920.4362 -11.7317 -11.8353 PRESSURE: 4120 -375.915 -1.53245 10.7642 53.382 -135.373 -32.5409 111.734 9.24273 183.03 GPRESSURE: 4120 -328.368 68.0963 26.5497 26.9601 -72.9752 35.3955 87.9291 -79.3103 177.549 PRESSAVG: 4120 -27.5309 -45.4336 -51.3337 -4.50054 -14.8045 -57.6291 27.6097 -51.1472 130.915 GPRESSAVG: 4120 -30.6925 -61.5369 -53.223 1.84277 -12.115 -50.7875 31.9169 -50.5216 131.433 TIMING: 4120 CPU: 12.7545, 0.00301492/step Wall: 12.7545, 0.00301492/step, 0.415289 hours remaining, 202.773438 MB of memory in use. ENERGY: 4120 719.4433 1999.4933 2003.4486 108.5023 -206100.9725 17593.0776 122.8424 0.0000 34147.5628 -149406.6025 298.2192 -183554.1653 -149308.9694 297.3242 -109.4192 -74.5981 556870.3850 29.5264 29.5419 PRESSURE: 4160 16.5768 29.8677 -120.768 87.9596 -232.304 -130.299 -27.2426 10.225 7.11968 GPRESSURE: 4160 45.3193 -46.346 -150.196 190.369 -208.122 -135.999 -27.9297 -5.72329 47.6403 PRESSAVG: 4160 -97.0261 -18.3809 -71.2574 45.1394 -108.437 -65.3528 20.6002 32.8348 172.371 GPRESSAVG: 4160 -97.4656 -13.8436 -78.2372 40.981 -111.656 -72.0881 23.0868 29.3005 175.959 TIMING: 4160 CPU: 12.8712, 0.0029179/step Wall: 12.8712, 0.0029179/step, 0.401892 hours remaining, 202.773438 MB of memory in use. ENERGY: 4160 724.9887 2066.4563 1963.9961 120.4808 -206015.5156 17622.6773 114.4316 0.0000 34003.0675 -149399.4173 296.9572 -183402.4849 -149305.6622 298.1155 -69.5358 -38.3874 558333.7125 -11.0310 -11.0539 PRESSURE: 4200 -197.575 76.5033 -164.259 114.915 -113.725 -205.536 -4.19118 -124.958 -235.664 GPRESSURE: 4200 -142.534 38.7455 -194.175 169.787 -67.307 -311.467 57.4771 -82.2585 -228.687 PRESSAVG: 4200 -33.1269 -27.178 -158.584 27.22 12.5427 -166.63 -21.235 -45.2011 81.2987 GPRESSAVG: 4200 -33.0778 -30.9504 -158.611 27.4747 9.18219 -159.886 -32.2434 -44.8604 84.5547 TIMING: 4200 CPU: 12.9867, 0.00288771/step Wall: 12.9867, 0.00288771/step, 0.397702 hours remaining, 202.773438 MB of memory in use. ENERGY: 4200 738.9358 2039.0197 2024.7566 101.9329 -205880.0151 17477.5402 119.3516 0.0000 34024.0584 -149354.4199 297.1406 -183378.4784 -149256.4547 298.1089 -182.3216 -146.1760 559019.4725 20.2382 20.2197 PRESSURE: 4240 39.9496 -20.7051 89.4168 28.0371 -169.559 79.3549 201.135 99.8181 -44.2267 GPRESSURE: 4240 28.7411 18.9505 131.895 -2.96997 -128.619 27.3459 169.087 55.3359 25.5467 PRESSAVG: 4240 -49.221 66.9626 -147.228 103.327 -6.59824 -11.7999 -8.70641 31.702 -11.6148 GPRESSAVG: 4240 -47.9995 71.4123 -152.635 96.3867 -4.01518 -19.615 7.01185 28.0732 -14.8344 TIMING: 4240 CPU: 13.1035, 0.00291792/step Wall: 13.1035, 0.00291792/step, 0.40183 hours remaining, 202.773438 MB of memory in use. ENERGY: 4240 773.4475 2063.1482 2011.5570 124.3970 -206411.4607 17858.7119 115.3939 0.0000 34196.5273 -149268.2778 298.6468 -183464.8051 -149170.6299 297.4041 -57.9455 -24.7770 558182.0222 -22.4780 -22.2830 PRESSURE: 4280 -90.7909 96.937 -331.255 126.753 137.529 114.498 -275.323 149.064 138.438 GPRESSURE: 4280 13.5333 -23.6369 -358.888 152.637 150.009 74.4251 -270.784 71.0402 114.043 PRESSAVG: 4280 29.5445 28.9872 -29.9731 78.3519 51.0597 103.804 58.4171 118.584 27.3927 GPRESSAVG: 4280 26.6736 32.6569 -28.6896 83.4718 49.9786 100.824 43.258 125.441 30.3564 TIMING: 4280 CPU: 13.2218, 0.00295734/step Wall: 13.2218, 0.00295734/step, 0.407225 hours remaining, 202.773438 MB of memory in use. ENERGY: 4280 722.3002 2069.6213 2002.1004 119.1032 -206315.3233 18086.2546 111.0761 0.0000 33927.8637 -149277.0038 296.3005 -183204.8675 -149184.2304 298.0128 61.7256 92.5285 558676.7865 35.9990 35.6695 LDB: ============= START OF LOAD BALANCING ============== 16.6333 LDB: ============== END OF LOAD BALANCING =============== 16.6335 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.6351 PRESSURE: 4320 209.463 32.6412 -80.0559 -3.41903 406.705 -23.2549 -46.2667 -52.9172 6.97587 GPRESSURE: 4320 258.712 58.4951 -110.508 26.0476 439.222 32.9617 -44.6852 -138.101 16.7563 PRESSAVG: 4320 27.1221 23.6321 -154.216 17.5684 150.143 55.8696 -127.151 62.6747 -122.287 GPRESSAVG: 4320 25.1982 20.5857 -148.017 23.8646 148.921 64.5688 -130.088 72.4461 -120.285 TIMING: 4320 CPU: 13.345, 0.0030813/step Wall: 13.345, 0.0030813/step, 0.424261 hours remaining, 203.281250 MB of memory in use. ENERGY: 4320 713.8613 2074.2171 1996.1306 116.7001 -206899.3737 18357.3525 117.0624 0.0000 34167.7047 -149356.3450 298.3951 -183524.0497 -149264.3435 297.3980 207.7145 238.2299 557590.7943 18.3261 17.9448 PRESSURE: 4360 -15.5321 87.9486 79.5816 -3.70907 156.807 141.736 134.519 103.998 -50.7899 GPRESSURE: 4360 33.2552 4.8726 178.237 -42.1854 211.126 141.29 66.2445 -11.1206 -42.5963 PRESSAVG: 4360 -78.7917 91.8204 39.9426 29.6425 195.836 36.6606 82.0721 -16.0205 -173.684 GPRESSAVG: 4360 -76.6296 94.0244 36.1822 19.9486 203.24 38.6818 91.248 -28.199 -182.649 TIMING: 4360 CPU: 13.4658, 0.00301924/step Wall: 13.4658, 0.00301924/step, 0.415682 hours remaining, 203.281250 MB of memory in use. ENERGY: 4360 724.5781 2014.3829 1997.8383 115.4110 -206665.5341 18069.3529 128.5219 0.0000 34144.7338 -149470.7151 298.1945 -183615.4489 -149377.5469 297.8752 30.1618 67.2616 557423.6930 -18.8797 -18.6798 LDB: ============= START OF LOAD BALANCING ============== 16.9345 LDB: Largest compute 4820 load 0.029043 is 25.0% of average load 0.115993 LDB: Average compute 0.001712 is 1.5% of average load 0.115993 LDB: TIME 16.9368 LOAD: AVG 0.115993 MAX 0.158291 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.281 MB LDB: TIME 16.9371 LOAD: AVG 0.115993 MAX 0.158291 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.285 MB LDB: TIME 16.9372 LOAD: AVG 0.115993 MAX 0.158291 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.285 MB LDB: ============== END OF LOAD BALANCING =============== 16.9391 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16.9432 PRESSURE: 4400 5.81166 3.2221 -257.217 -83.4051 -260.647 49.6018 -146.083 62.8873 140.289 GPRESSURE: 4400 79.1043 49.7258 -199.472 -125.708 -210.143 13.7502 -137.501 73.1352 106.353 PRESSAVG: 4400 2.42479 50.9586 -52.3859 -51.5753 -50.2546 188.579 24.2602 177.996 -54.4864 GPRESSAVG: 4400 5.76704 43.4175 -47.6524 -46.6073 -59.2209 185.644 28.2097 182.924 -48.6453 TIMING: 4400 CPU: 13.5925, 0.00316832/step Wall: 13.5925, 0.00316832/step, 0.436172 hours remaining, 203.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4400 714.7711 2063.2234 1981.1662 114.2719 -206386.3656 17910.6526 134.6072 0.0000 34104.3056 -149363.3676 297.8414 -183467.6732 -149265.0274 298.1814 -38.1820 -8.2287 558340.4361 -34.1054 -34.0331 PRESSURE: 4440 101.174 173.9 -69.0143 190.754 -169.039 116.518 12.1365 64.3081 177.608 GPRESSURE: 4440 163.574 202.352 -31.2537 209.062 -147.835 110.91 -35.0911 102.616 213.679 PRESSAVG: 4440 17.7382 81.3705 -166.588 42.9854 -112.379 -18.2411 -66.2334 -25.9262 29.1017 GPRESSAVG: 4440 16.9744 84.6206 -167.297 39.1263 -110.666 -20.3369 -72.5068 -28.6791 28.4713 TIMING: 4440 CPU: 13.711, 0.00296237/step Wall: 13.711, 0.00296236/step, 0.407786 hours remaining, 203.804688 MB of memory in use. ENERGY: 4440 723.1145 2070.3812 1994.1426 107.9691 -206394.9007 17967.9110 113.8320 0.0000 34019.6106 -149397.9397 297.1017 -183417.5503 -149304.8325 297.9253 36.5813 76.4726 557985.2454 -21.8462 -21.7400 PRESSURE: 4480 24.9249 -36.3558 -106.99 4.59666 54.9875 73.7533 -68.4283 67.9493 18.6081 GPRESSURE: 4480 24.5209 -57.6985 -72.243 26.0766 71.7097 78.8807 -52.5737 42.8113 102.401 PRESSAVG: 4480 -3.891 -33.6121 -113.705 -1.52631 3.24059 46.0215 -48.22 16.7544 72.8051 GPRESSAVG: 4480 -4.74817 -23.5642 -112.181 -4.92811 7.35912 44.0604 -40.7648 9.80235 69.4614 TIMING: 4480 CPU: 13.8272, 0.00290426/step Wall: 13.8272, 0.00290426/step, 0.399755 hours remaining, 203.804688 MB of memory in use. ENERGY: 4480 706.3742 2113.9739 1981.7880 102.0928 -206623.3414 17993.7113 117.7547 0.0000 34175.9120 -149431.7345 298.4667 -183607.6465 -149333.9046 297.1723 32.8402 66.2106 557988.0160 24.0516 24.0241 PRESSURE: 4520 -200.068 -88.0805 90.782 -50.2963 -209.356 -113.384 41.1895 -78.4443 -42.7515 GPRESSURE: 4520 -190.232 -78.9958 104.513 -34.7837 -182.197 -136.888 -22.1661 -101.856 37.4973 PRESSAVG: 4520 -68.3906 -67.9445 98.6851 -28.0904 -100.494 19.3021 86.5783 23.7312 -43.2021 GPRESSAVG: 4520 -73.1753 -77.9883 98.5216 -31.6512 -100.814 17.439 78.8561 35.73 -37.5976 TIMING: 4520 CPU: 13.9448, 0.0029399/step Wall: 13.9448, 0.0029399/step, 0.404628 hours remaining, 203.804688 MB of memory in use. ENERGY: 4520 713.7198 2154.9523 1989.0357 102.6015 -206320.6505 17671.2938 116.3897 0.0000 34173.3014 -149399.3563 298.4439 -183572.6577 -149304.0456 297.1827 -150.7253 -111.6438 559104.4228 -70.6955 -70.5288 PRESSURE: 4560 -153.38 26.7064 -55.6324 90.9459 -297.644 -209.34 -98.5701 -118.384 150.641 GPRESSURE: 4560 -65.53 21.8823 77.5604 172.163 -261.385 -147.096 -154.738 -73.0716 129.851 PRESSAVG: 4560 -133.481 -56.0511 28.7042 -8.96629 28.5869 -152.243 -26.0627 -79.123 99.7489 GPRESSAVG: 4560 -131.69 -45.8181 32.4244 -0.0449729 29.649 -151.385 -30.7784 -76.6753 97.3991 TIMING: 4560 CPU: 14.0608, 0.00290066/step Wall: 14.0608, 0.00290065/step, 0.399194 hours remaining, 203.804688 MB of memory in use. ENERGY: 4560 745.2157 2038.7758 1987.1413 110.3479 -206405.4322 18011.4405 116.0743 0.0000 33961.5121 -149434.9246 296.5943 -183396.4367 -149340.7631 297.1355 -100.1279 -65.6880 559276.5640 -1.7152 -1.5473 PRESSURE: 4600 -44.6248 -89.4265 316.791 6.52192 -122.083 -57.3295 242.972 -65.4681 -206.102 GPRESSURE: 4600 -61.655 -59.7663 342.847 22.0546 -93.5196 -21.4623 279.172 -29.5469 -116.875 PRESSAVG: 4600 -22.3413 -2.93564 102.577 96.134 4.7144 85.1366 55.3408 120.159 88.4858 GPRESSAVG: 4600 -24.9665 -14.4207 102.881 103.668 5.26648 92.3441 62.0044 111.554 90.7752 TIMING: 4600 CPU: 14.1769, 0.00290305/step Wall: 14.1769, 0.00290306/step, 0.399493 hours remaining, 203.804688 MB of memory in use. ENERGY: 4600 706.1945 2025.0311 1998.6909 107.8256 -206363.1709 17961.1390 122.5975 0.0000 34067.4484 -149374.2439 297.5195 -183441.6923 -149281.4519 297.9811 -124.2702 -90.6833 559297.0728 23.6196 23.6917 PRESSURE: 4640 77.0489 138.425 166.475 164.44 256.07 43.4998 109.689 -22.9341 -121.897 GPRESSURE: 4640 126.478 79.6959 231.437 236.055 259.154 109.359 125.105 -34.349 -72.0526 PRESSAVG: 4640 17.4035 -53.3238 129.499 12.9846 84.1476 69.6814 43.8514 30.8976 -144.549 GPRESSAVG: 4640 17.1349 -51.0662 130.69 7.61358 79.4379 59.4594 46.0291 35.2546 -140.871 TIMING: 4640 CPU: 14.2949, 0.00294987/step Wall: 14.2949, 0.00294987/step, 0.405902 hours remaining, 203.804688 MB of memory in use. ENERGY: 4640 738.4864 2071.9102 1963.9472 115.4308 -206739.5661 18079.5303 117.3291 0.0000 34225.1324 -149427.7995 298.8966 -183652.9319 -149339.2597 297.7793 70.4073 104.5262 557264.0338 -14.3324 -14.7661 PRESSURE: 4680 186.234 83.2805 -44.0292 28.1397 98.1311 12.917 38.2316 -75.3928 -198.263 GPRESSURE: 4680 245.854 153.205 -88.6071 69.7123 90.3156 -50.6091 4.78928 -26.3901 -133.526 PRESSAVG: 4680 166.071 139.174 -4.82944 117.326 55.3546 -7.55417 16.5886 -94.3974 -223.54 GPRESSAVG: 4680 166.324 138.477 -5.41012 114.203 64.3764 -6.6363 9.50005 -94.6485 -233.607 TIMING: 4680 CPU: 14.4145, 0.00299066/step Wall: 14.4145, 0.00299066/step, 0.411482 hours remaining, 203.804688 MB of memory in use. ENERGY: 4680 723.3960 2062.1668 1979.3915 103.2707 -206539.4126 18123.0069 118.9468 0.0000 33986.9666 -149442.2674 296.8166 -183429.2340 -149343.0751 297.9528 28.7008 67.5477 557317.7923 -0.7046 -0.9688 PRESSURE: 4720 391.576 220.932 -30.155 176.715 63.502 3.32966 50.6487 -78.5514 57.565 GPRESSURE: 4720 410.185 272.31 -50.5495 142.096 104.963 -2.85055 65.819 -47.5882 105.23 PRESSAVG: 4720 158.666 160.185 36.9962 109.398 12.1551 69.4272 132.317 -15.5403 -214.14 GPRESSAVG: 4720 156.701 171.455 26.995 101.192 2.92883 70.6404 138.18 -18.7418 -201.875 TIMING: 4720 CPU: 14.5315, 0.0029241/step Wall: 14.5315, 0.0029241/step, 0.402291 hours remaining, 203.804688 MB of memory in use. ENERGY: 4720 726.4212 2025.5968 2000.2623 109.2600 -206722.7306 18173.6003 119.1625 0.0000 34119.4406 -149448.9869 297.9736 -183568.4275 -149353.4987 297.4047 170.8810 206.7927 555211.1799 -14.4395 -14.0816 PRESSURE: 4760 -95.1289 90.4661 -67.5931 34.3769 -8.41286 261.406 -164.223 239.086 -402.536 GPRESSURE: 4760 -38.0332 137.609 -90.0783 68.3912 1.41921 205.004 -95.6618 211.535 -353.658 PRESSAVG: 4760 84.2283 73.9701 -3.83691 23.5569 119.306 58.3121 -1.15686 12.3175 -246.794 GPRESSAVG: 4760 89.0787 68.845 -6.86322 23.9615 119.021 58.7467 3.87512 13.2551 -251.059 TIMING: 4760 CPU: 14.6502, 0.00296651/step Wall: 14.6502, 0.00296651/step, 0.408093 hours remaining, 203.804688 MB of memory in use. ENERGY: 4760 731.7034 2042.4799 2022.3666 103.3951 -206270.1730 17664.2848 125.4331 0.0000 34066.9526 -149513.5575 297.5152 -183580.5101 -149414.8401 297.9786 -168.6927 -130.0905 556479.9729 -14.4200 -14.3201 PRESSURE: 4800 55.1816 -142.586 256.509 -158.089 -181.487 215.4 49.0072 214.687 31.7942 GPRESSURE: 4800 164.348 -239.886 247.585 -139.24 -202.857 140.615 67.6452 194.153 37.037 PRESSAVG: 4800 175.841 -3.80703 181.397 -41.7162 -20.4067 89.0065 20.053 68.7305 -186.515 GPRESSAVG: 4800 174.1 -3.33176 178.415 -32.9887 -14.6744 87.716 25.0819 68.3019 -191.283 TIMING: 4800 CPU: 14.7701, 0.00299795/step Wall: 14.7701, 0.00299795/step, 0.412385 hours remaining, 203.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4800 731.1130 2042.5739 1973.5608 116.0984 -206380.2576 17897.6821 117.1576 0.0000 33929.5002 -149572.5717 296.3148 -183502.0719 -149481.5573 297.0348 -31.5038 -0.4908 556041.1010 -10.3601 -10.6191 PRESSURE: 4840 -310.411 -63.367 11.1748 -43.1495 129.615 15.5644 -106.381 -36.1907 31.9578 GPRESSURE: 4840 -241.265 -96.3832 23.5436 -10.8659 140.315 -42.7701 -53.4226 -3.58077 48.1107 PRESSAVG: 4840 -69.3413 -64.2552 36.3634 -63.2544 25.5253 115.383 -119.481 85.8019 7.35835 GPRESSAVG: 4840 -69.8351 -72.5115 49.8599 -50.6078 19.3197 129.83 -132.418 83.8008 13.7924 TIMING: 4840 CPU: 14.8896, 0.00298685/step Wall: 14.8896, 0.00298685/step, 0.410824 hours remaining, 203.804688 MB of memory in use. ENERGY: 4840 716.1801 2021.1425 2003.9911 115.5654 -206436.5650 17836.3436 125.1871 0.0000 34029.0885 -149589.0668 297.1845 -183618.1553 -149493.5041 297.6122 -49.6127 -17.6129 556253.5739 -12.1525 -12.2410 PRESSURE: 4880 112.201 -72.0365 62.3512 2.01081 265.997 -7.54442 -1.36956 -1.18232 503.474 GPRESSURE: 4880 89.014 -75.1529 120.779 21.9172 359.75 52.306 -10.9802 -104.859 527.126 PRESSAVG: 4880 -116.552 -96.8338 173.536 -42.9177 36.7292 35.7082 82.9751 6.06144 -41.891 GPRESSAVG: 4880 -115 -88.7348 176.054 -53.8522 39.0528 26.3495 85.8198 16.1854 -47.235 TIMING: 4880 CPU: 15.0071, 0.00293914/step Wall: 15.0071, 0.00293914/step, 0.40423 hours remaining, 203.804688 MB of memory in use. ENERGY: 4880 738.5663 2020.1217 2003.4253 109.4411 -206715.7778 18132.1221 123.1447 0.0000 33988.7408 -149600.2158 296.8321 -183588.9566 -149502.0863 297.3451 293.8906 325.2964 555582.0971 -40.5711 -41.0607 PRESSURE: 4920 -112.25 95.0625 26.3876 144.52 267.863 -205.251 47.3246 -175.027 -92.5877 GPRESSURE: 4920 -75.4268 98.573 80.4818 117.223 357.859 -150.755 27.1989 -161.264 -132.484 PRESSAVG: 4920 -130.465 18.1988 62.51 84.218 196.252 23.5658 37.3725 37.1135 -17.3053 GPRESSAVG: 4920 -136.751 14.0973 54.3054 81.8601 195.922 26.2186 34.313 35.402 -10.8169 TIMING: 4920 CPU: 15.1258, 0.00296634/step Wall: 15.1258, 0.00296635/step, 0.407938 hours remaining, 203.804688 MB of memory in use. ENERGY: 4920 692.5928 2055.3583 1975.5949 115.4470 -206281.6009 17690.4544 123.4589 0.0000 34023.0188 -149605.6757 297.1315 -183628.6945 -149511.0796 297.0471 21.0085 49.9827 556811.0949 16.1606 16.1181 PRESSURE: 4960 -39.4133 122.569 137.48 109.946 231.592 110.245 167.034 162.458 268.021 GPRESSURE: 4960 15.907 45.5538 142.227 140.736 255.735 180.662 211.335 115.371 293.732 PRESSAVG: 4960 -156.876 39.5605 -17.7596 48.5822 211.883 -5.17925 18.9241 31.7234 -21.3274 GPRESSAVG: 4960 -149.893 32.7255 -13.6452 47.876 213.202 -13.4718 29.7178 25.116 -29.0817 TIMING: 4960 CPU: 15.2419, 0.00290273/step Wall: 15.2419, 0.00290273/step, 0.399157 hours remaining, 203.804688 MB of memory in use. ENERGY: 4960 688.7975 2027.8885 1997.7445 120.4339 -206626.6795 17922.2573 123.9892 0.0000 34100.2326 -149645.3360 297.8058 -183745.5686 -149549.0460 296.9483 153.4000 188.4579 556765.6709 11.2263 11.4089 PRESSURE: 5000 -274.317 110.734 -8.05861 76.1148 -170.988 -20.7337 -11.1746 24.4255 -4.21771 GPRESSURE: 5000 -234.572 178.568 -7.58766 44.3325 -138.03 -19.9157 -20.8516 24.9403 25.5605 PRESSAVG: 5000 -97.635 134.811 -26.9482 110.132 5.26073 51.9145 -18.53 105.344 45.8401 GPRESSAVG: 5000 -98.9025 141.747 -28.7988 114.779 9.34676 58.0976 -26.8668 105.876 42.2136 TIMING: 5000 CPU: 15.3614, 0.00298673/step Wall: 15.3614, 0.00298673/step, 0.410676 hours remaining, 203.804688 MB of memory in use. ENERGY: 5000 756.8899 1997.6425 2011.5576 111.6381 -206291.4296 17660.0914 113.6725 0.0000 34000.9040 -149639.0336 296.9384 -183639.9375 -149531.3401 296.6839 -149.8406 -115.6806 556824.1067 -15.5114 -15.7807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.068 seconds, 203.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.004 seconds, 203.805 MB of memory in use PRESSURE: 5040 15.719 14.1245 -70.399 9.10007 -164.963 -3.21965 -45.3222 45.3969 -216.164 GPRESSURE: 5040 80.2174 138.01 -85.0085 -35.9328 -148.621 9.78467 -17.5415 -42.1783 -188.045 PRESSAVG: 5040 21.6978 -8.39528 -4.65045 -36.3487 -63.7729 -57.1842 11.0517 -1.53383 64.2197 GPRESSAVG: 5040 18.5308 -11.3264 6.00748 -41.9317 -65.5294 -58.9086 8.44937 -1.32243 68.8032 TIMING: 5040 CPU: 15.5521, 0.00476846/step Wall: 15.5521, 0.00476846/step, 0.65561 hours remaining, 203.804688 MB of memory in use. ENERGY: 5040 697.1065 2010.9299 2017.4719 110.7757 -206491.4444 17842.3859 113.7745 0.0000 34066.1033 -149632.8967 297.5078 -183699.0000 -149540.8554 297.6969 -121.8026 -85.4827 557082.4500 7.3815 7.2682 PRESSURE: 5080 261.695 -89.3672 40.1952 -79.9365 -61.9705 149.839 52.7137 97.6476 20.2458 GPRESSURE: 5080 287.1 -39.6106 38.8472 -143.229 8.80939 67.7981 79.0887 177.615 10.0005 PRESSAVG: 5080 155.452 23.7687 -37.7535 37.514 -85.3401 -7.3462 -13.6206 -7.8569 -64.5738 GPRESSAVG: 5080 156.897 17.415 -40.141 39.682 -92.093 -8.69956 -10.4404 -3.52602 -59.8688 TIMING: 5080 CPU: 15.669, 0.00292238/step Wall: 15.669, 0.00292238/step, 0.401762 hours remaining, 203.804688 MB of memory in use. ENERGY: 5080 727.5116 1986.5092 2010.6927 115.3908 -206780.0791 18242.6954 117.8830 0.0000 34020.9943 -149558.4020 297.1138 -183579.3964 -149461.7669 297.2111 73.3235 101.9700 556981.4034 1.8460 1.6451 PRESSURE: 5120 -26.8211 -122.34 215.102 -126.027 477.179 21.1006 222.795 -43.8994 -120.273 GPRESSURE: 5120 52.2196 -106.407 145.133 -114.121 463.916 -73.7805 185.813 19.0359 -87.7804 PRESSAVG: 5120 -3.95656 -33.7859 13.9084 -38.5023 163.054 48.5558 24.4958 -34.0564 -106.228 GPRESSAVG: 5120 -9.22852 -17.7438 2.12527 -43.5892 166.788 51.5925 28.9021 -38.3849 -105.38 TIMING: 5120 CPU: 15.788, 0.0029749/step Wall: 15.788, 0.0029749/step, 0.40895 hours remaining, 203.804688 MB of memory in use. ENERGY: 5120 694.5674 2074.1695 1983.3940 109.5808 -206774.0512 18131.9767 112.7772 0.0000 34087.2870 -149580.2986 297.6928 -183667.5856 -149480.2719 297.5859 110.0282 142.7851 556232.6918 17.6231 17.3934 PRESSURE: 5160 81.6286 -65.6493 23.2438 -71.6964 -25.7194 -18.9518 34.8664 -26.2005 -8.00395 GPRESSURE: 5160 69.7944 -1.35316 18.1289 -121.612 62.4774 -13.2408 -20.9467 -73.6778 12.1501 PRESSAVG: 5160 40.4498 -43.2881 113.877 -53.1088 96.5665 67.4438 107.286 30.4082 -146.791 GPRESSAVG: 5160 42.6335 -45.4476 113.356 -51.6679 102.252 67.8835 106.927 30.7532 -154.478 TIMING: 5160 CPU: 15.9051, 0.00292814/step Wall: 15.9051, 0.00292814/step, 0.402489 hours remaining, 203.804688 MB of memory in use. ENERGY: 5160 683.1584 2003.4020 2001.2668 121.5401 -206854.8964 18038.2474 112.0447 0.0000 34288.1750 -149607.0619 299.4472 -183895.2370 -149509.8286 298.3478 15.9684 48.1407 556461.2007 -3.2584 -3.1976 PRESSURE: 5200 -247.511 104.779 66.692 179.824 -304.39 139.378 29.0044 124.707 -294.258 GPRESSURE: 5200 -252.926 70.7672 8.03491 166.479 -174.615 185.739 31.2549 122.379 -313.876 PRESSAVG: 5200 27.7873 -56.2181 26.9939 -19.9856 13.7816 -2.01149 12.076 -8.32817 -40.2015 GPRESSAVG: 5200 38.187 -58.2171 28.6088 -9.78421 1.15361 -10.4292 12.6551 -4.09907 -37.3081 TIMING: 5200 CPU: 16.022, 0.00292153/step Wall: 16.022, 0.00292153/step, 0.401549 hours remaining, 203.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5200 734.3669 2055.5885 2015.3269 105.4675 -206159.9562 17682.8637 113.1078 0.0000 33937.6569 -149515.5781 296.3860 -183453.2350 -149423.0043 298.6341 -282.0532 -247.1393 557565.3144 0.4558 0.6775 PRESSURE: 5240 193.682 -43.6981 199.653 3.46538 5.00461 457.72 189.765 392.794 44.9259 GPRESSURE: 5240 256.213 -33.0179 207.322 -26.5691 2.21293 409.177 195.464 393.461 85.0808 PRESSAVG: 5240 99.8319 74.4628 134.957 150.319 -51.7694 268.868 120.913 228.424 77.3316 GPRESSAVG: 5240 98.3972 71.842 138.909 144.898 -44.5488 266.922 123.939 230.357 70.3079 TIMING: 5240 CPU: 16.138, 0.00290099/step Wall: 16.138, 0.00290099/step, 0.398693 hours remaining, 203.804688 MB of memory in use. ENERGY: 5240 738.6115 2046.4785 1999.4473 123.0324 -206448.5402 18023.5593 116.7613 0.0000 33965.6448 -149435.0052 296.6304 -183400.6500 -149335.9389 297.7891 81.2041 114.5024 556750.4063 41.7980 41.3854 PRESSURE: 5280 55.0349 139.101 15.1907 95.1251 -59.0679 128.191 11.758 98.745 -17.5982 GPRESSURE: 5280 62.3084 168.889 -41.573 41.0114 -10.3697 133.74 74.2895 123.103 21.1594 PRESSAVG: 5280 90.0748 -64.061 12.1055 -59.4851 100.038 167.445 15.8557 118.676 -130.756 GPRESSAVG: 5280 83.5715 -64.2307 15.5664 -63.9824 102.363 166.228 9.13721 121.43 -124.9 TIMING: 5280 CPU: 16.2557, 0.0029432/step Wall: 16.2557, 0.0029432/step, 0.404461 hours remaining, 203.804688 MB of memory in use. ENERGY: 5280 692.1482 2058.6114 2021.3267 118.1508 -206375.5718 17764.3787 116.8023 0.0000 34187.3348 -149416.8188 298.5665 -183604.1537 -149314.0224 297.5722 -7.2104 24.3660 557846.9084 19.7855 20.3448 PRESSURE: 5320 151.632 146.093 -144.818 4.09554 -31.9302 -48.1825 -131.067 -48.1972 -81.3834 GPRESSURE: 5320 176.575 142.2 -97.4551 17.6659 -25.8823 -44.4131 -206.53 2.92688 -9.06908 PRESSAVG: 5320 -0.611216 121.549 81.5249 18.287 1.3989 136.911 75.2065 121.469 4.1 GPRESSAVG: 5320 -0.183572 125.945 72.6975 16.1702 -9.00345 138.035 79.0119 118.796 12.0904 TIMING: 5320 CPU: 16.3718, 0.00290284/step Wall: 16.3718, 0.00290284/step, 0.398882 hours remaining, 203.804688 MB of memory in use. ENERGY: 5320 743.1326 2067.5840 2014.8034 112.4935 -206713.2201 18072.5700 110.2093 0.0000 34210.4306 -149381.9968 298.7682 -183592.4273 -149289.3761 298.6790 12.7730 47.2080 556836.1641 1.6292 0.9678 PRESSURE: 5360 2.13819 277.527 101.856 103.379 -62.1685 -214.77 79.8526 -150.174 -132.393 GPRESSURE: 5360 -7.74296 322.193 168.276 67.4244 -12.8323 -204.929 29.0863 -175.221 -72.192 PRESSAVG: 5360 136.895 105.119 18.813 -59.1653 -145.432 -45.4197 22.7034 -19.2237 -3.29494 GPRESSAVG: 5360 134.408 114.534 21.0182 -59.2665 -137.603 -41.4131 19.3698 -28.5393 -9.03177 TIMING: 5360 CPU: 16.4877, 0.00289706/step Wall: 16.4877, 0.00289706/step, 0.398056 hours remaining, 203.804688 MB of memory in use. ENERGY: 5360 753.2454 2036.0239 2007.0047 114.4067 -206506.4071 17794.7218 118.3514 0.0000 34301.9397 -149380.7134 299.5674 -183682.6531 -149282.7495 298.5837 -64.1411 -30.9224 556515.3683 -3.9440 -4.0756 PRESSURE: 5400 -83.768 189.668 -13.8327 66.4373 -61.8305 -34.2675 -18.2247 57.9681 29.245 GPRESSURE: 5400 1.57147 174.153 105.943 66.1724 -30.2376 -56.4752 -38.0132 102.689 9.2 PRESSAVG: 5400 -6.26831 103.071 10.6108 -52.1613 82.0957 -14.4061 -0.949202 65.3546 -27.1338 GPRESSAVG: 5400 -7.46024 98.1232 21.6918 -58.5132 79.9758 -8.68518 -0.113473 72.9249 -24.6676 TIMING: 5400 CPU: 16.6037, 0.00290025/step Wall: 16.6037, 0.00290025/step, 0.398462 hours remaining, 203.804688 MB of memory in use. ENERGY: 5400 718.6699 2019.5792 1992.8789 105.2225 -206386.7149 17963.1142 115.7844 0.0000 34062.2149 -149409.2508 297.4738 -183471.4657 -149317.8006 298.2404 -38.7845 -6.4887 556984.6080 16.2312 15.9493 PRESSURE: 5440 -175.285 -85.0734 -20.0657 -125.902 -350.226 -105.555 -31.0803 -43.7172 -370.731 GPRESSURE: 5440 -147.301 -104.876 27.6493 -119.033 -305.504 -85.7077 -109.101 -55.1579 -339.185 PRESSAVG: 5440 25.6286 81.4622 -29.8617 5.47217 66.5418 -67.759 -39.0534 17.6589 -59.48 GPRESSAVG: 5440 22.6312 68.1198 -40.5121 19.572 66.4318 -68.0878 -41.1539 24.3146 -56.2021 TIMING: 5440 CPU: 16.7203, 0.00291298/step Wall: 16.7203, 0.00291298/step, 0.400178 hours remaining, 203.804688 MB of memory in use. ENERGY: 5440 753.2048 2115.7098 1996.7108 114.1632 -206278.4865 17615.7143 116.2335 0.0000 34204.6219 -149362.1281 298.7175 -183566.7500 -149275.4740 298.9553 -298.7471 -263.9965 557174.1870 10.8968 10.9536 PRESSURE: 5480 4.07357 -19.1021 -116.869 2.93387 -45.7137 -65.3778 -94.5154 -91.2059 126.477 GPRESSURE: 5480 59.9441 -15.0297 -145.287 -10.0895 -38.677 -85.2826 -32.4376 -130.735 158.803 PRESSAVG: 5480 35.1306 -9.92874 40.6261 -23.8401 63.1027 -129.323 47.0093 -115.589 -0.303352 GPRESSAVG: 5480 45.4105 -1.60915 34.3086 -29.1427 61.0604 -127.16 46.827 -127.813 -9.19049 TIMING: 5480 CPU: 16.8357, 0.00288582/step Wall: 16.8357, 0.00288582/step, 0.396416 hours remaining, 203.804688 MB of memory in use. ENERGY: 5480 705.9683 2046.3038 1994.0590 109.3111 -206491.5209 18028.2467 120.5892 0.0000 34141.7523 -149345.2906 298.1684 -183487.0430 -149245.8697 298.5678 28.2789 60.0235 557308.7192 32.6433 32.4268 PRESSURE: 5520 76.1248 -19.8769 142.778 18.923 -151.183 150.747 144.191 38.7083 -30.6281 GPRESSURE: 5520 50.2305 -69.9204 175.145 -11.1354 -75.1813 179.242 87.4783 4.45384 15.7982 PRESSAVG: 5520 -1.73974 -34.0477 92.1346 4.55274 11.5392 187.406 108.991 134.271 29.9504 GPRESSAVG: 5520 -6.77888 -26.6005 96.8244 -7.57411 12.5118 178.94 112.354 135.262 34.6113 TIMING: 5520 CPU: 16.9512, 0.00288715/step Wall: 16.9512, 0.00288716/step, 0.396567 hours remaining, 203.804688 MB of memory in use. ENERGY: 5520 739.9860 2084.5359 1989.8976 106.6299 -206567.6773 17869.2238 118.9694 0.0000 34356.3149 -149302.1199 300.0422 -183658.4348 -149207.9639 298.5075 -35.2289 -3.0508 556563.2728 13.2500 13.4481 PRESSURE: 5560 -262.56 -69.6223 -25.5095 -60.4005 81.6344 181.652 -33.3247 30.6273 -29.2251 GPRESSURE: 5560 -204.502 -32.9409 -45.2112 -31.8599 93.1891 125.247 0.861084 113.279 -3.3538 PRESSAVG: 5560 -103.642 -78.9272 15.2578 -55.4003 25.1236 111.605 16.8005 -41.9264 158.261 GPRESSAVG: 5560 -95.9195 -88.2282 21.3355 -42.8761 31.1535 132.232 13.883 -51.9361 144.304 TIMING: 5560 CPU: 17.0674, 0.00290651/step Wall: 17.0674, 0.00290651/step, 0.399193 hours remaining, 203.804688 MB of memory in use. ENERGY: 5560 724.7452 2086.0301 2004.9166 118.6368 -206192.7986 17643.7052 120.8256 0.0000 34225.1899 -149268.7492 298.8971 -183493.9391 -149172.3986 298.0851 -70.0502 -38.2222 556373.3073 26.5808 26.5127 PRESSURE: 5600 361.248 -17.246 -69.5685 -37.5726 307.384 174.861 5.80135 164.628 218.767 GPRESSURE: 5600 361.1 116.69 -58.5353 -52.8304 338.787 236.548 -25.713 162.758 283.083 PRESSAVG: 5600 -13.3911 56.0035 119.669 43.6519 95.3627 138.048 141.098 54.7749 -0.157256 GPRESSAVG: 5600 -17.1277 57.6318 117.095 41.006 86.1803 123.953 134.395 66.7306 12.2282 TIMING: 5600 CPU: 17.1841, 0.00291735/step Wall: 17.1841, 0.00291735/step, 0.400649 hours remaining, 203.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5600 726.0844 2078.1795 1987.1257 116.5881 -206569.4549 18144.5358 123.7335 0.0000 34157.6993 -149235.5086 298.3077 -183393.2079 -149146.3999 298.7595 295.7999 327.6569 555421.8163 27.2714 27.0936 PRESSURE: 5640 51.1694 -11.4918 -183.02 -39.3881 228.921 26.1261 -49.7453 51.294 486.651 GPRESSURE: 5640 102.092 -5.55234 -187.623 -65.4862 321.523 97.0255 -56.0573 -32.1197 430.417 PRESSAVG: 5640 2.15703 -99.7709 -158.065 -123.115 -24.7451 172.802 -44.3002 194.521 -66.7271 GPRESSAVG: 5640 -4.42242 -103.156 -148.632 -123.626 -21.6577 181.76 -43.4224 182.961 -62.1148 TIMING: 5640 CPU: 17.3005, 0.00291028/step Wall: 17.3005, 0.00291028/step, 0.399647 hours remaining, 203.804688 MB of memory in use. ENERGY: 5640 730.6026 2074.3607 1985.7919 119.6416 -206431.7489 18023.4953 112.7923 0.0000 34097.3849 -149287.6796 297.7809 -183385.0645 -149191.0586 298.6357 255.5804 284.6770 555278.2777 -29.7717 -29.3983 PRESSURE: 5680 178.088 167.281 -14.6438 125.869 511.324 -79.2901 122.541 -10.8837 214.456 GPRESSURE: 5680 189.367 176.42 89.9724 200.418 468.076 24.0956 114.375 -19.8088 349.959 PRESSAVG: 5680 22.684 81.3098 -93.3983 51.9973 97.0161 -2.22667 44.2582 32.1839 46.9476 GPRESSAVG: 5680 30.3556 76.7574 -103.686 54.8301 95.3863 -4.76051 56.3397 41.5157 41.6818 TIMING: 5680 CPU: 17.4161, 0.00288993/step Wall: 17.4161, 0.00288993/step, 0.39682 hours remaining, 203.804688 MB of memory in use. ENERGY: 5680 754.4447 2056.7757 1992.1320 111.1885 -206870.3520 18324.8479 111.5643 0.0000 34200.4752 -149318.9238 298.6813 -183519.3990 -149226.1650 298.1784 301.2892 335.8007 554853.1748 55.5492 55.8079 PRESSURE: 5720 208.528 45.4749 71.2889 -2.92339 146.998 11.9697 180.14 103.827 401.529 GPRESSURE: 5720 221.717 45.7182 56.7607 61.2255 221.587 146.646 207.472 59.5676 418.59 PRESSAVG: 5720 44.6718 168.7 -49.2272 119.918 -22.3427 -139.272 72.1166 -44.3804 -125.018 GPRESSAVG: 5720 42.0482 169.494 -47.4156 122.19 -21.884 -136.184 60.1199 -51.9579 -122.574 TIMING: 5720 CPU: 17.5341, 0.00294922/step Wall: 17.5341, 0.00294922/step, 0.404927 hours remaining, 203.804688 MB of memory in use. ENERGY: 5720 720.6938 2040.7709 2000.8942 116.0639 -206628.7801 18116.4320 123.4193 0.0000 34133.3458 -149377.1603 298.0950 -183510.5061 -149285.4711 297.9569 252.3517 287.2980 555523.2483 -34.2297 -34.1366 PRESSURE: 5760 236.045 162.076 -127.04 121.705 82.8728 -89.9565 -53.6492 21.4053 -59.315 GPRESSURE: 5760 348.238 194.3 -122.403 98.1829 44.5559 -140.164 -82.3544 133.678 -31.9843 PRESSAVG: 5760 133.829 102.831 -26.3604 49.6637 -35.1257 41.2424 68.6458 129.998 -34.2075 GPRESSAVG: 5760 134.215 104.498 -26.0744 45.4424 -33.4808 35.353 67.9398 137.131 -36.3768 TIMING: 5760 CPU: 17.6513, 0.00292971/step Wall: 17.6513, 0.00292971/step, 0.402216 hours remaining, 203.804688 MB of memory in use. ENERGY: 5760 735.9821 2000.7925 2007.3480 113.9473 -206505.2132 18062.0842 118.8175 0.0000 34118.1801 -149348.0616 297.9626 -183466.2416 -149251.3486 297.3120 86.5344 120.2698 555284.0284 21.4986 21.4523 PRESSURE: 5800 92.7164 -187.583 27.2889 -152.277 -171.443 59.0356 66.0289 141.123 -42.7854 GPRESSURE: 5800 157.565 -120.151 -0.786365 -87.0353 -149.136 88.7895 34.3748 113.7 -19.0313 PRESSAVG: 5800 250.766 120.767 -9.96712 126.816 -147.304 -34.4501 46.5529 67.1139 -178.662 GPRESSAVG: 5800 245.232 130.357 -4.17113 122.434 -141.251 -40.7931 41.7102 65.9882 -177.468 TIMING: 5800 CPU: 17.7663, 0.00287427/step Wall: 17.7663, 0.00287427/step, 0.394574 hours remaining, 203.804688 MB of memory in use. ENERGY: 5800 697.9762 2077.3808 1993.3989 112.0892 -206215.4214 17845.8724 121.4367 0.0000 34034.8885 -149332.3788 297.2351 -183367.2672 -149237.1905 298.7892 -40.5039 -3.5341 555438.8003 -25.0670 -24.4956 PRESSURE: 5840 -225.747 6.89723 133.812 106.688 -25.0869 87.9336 104.093 50.7249 -390.493 GPRESSURE: 5840 -170.005 -33.448 166.95 170.815 -55.248 196.247 55.1325 -48.3198 -310.657 PRESSAVG: 5840 62.34 70.8482 190.687 142.155 89.4627 -22.0723 189.928 5.06091 -101.932 GPRESSAVG: 5840 64.1179 63.4117 185.903 144.544 83.8833 -9.34276 201.362 -3.88876 -100.057 TIMING: 5840 CPU: 17.8822, 0.00289703/step Wall: 17.8822, 0.00289703/step, 0.397666 hours remaining, 203.804688 MB of memory in use. ENERGY: 5840 760.9259 2069.5358 1979.6879 118.4103 -206260.2079 17681.4470 126.2242 0.0000 34199.5637 -149324.4133 298.6733 -183523.9770 -149232.3996 297.8973 -213.7754 -178.6364 555878.9055 16.6235 15.9815 PRESSURE: 5880 27.1609 127.094 135.066 218.541 16.673 41.7573 150.223 -16.3986 -211.91 GPRESSURE: 5880 42.2662 95.2755 155.609 246.78 80.3056 -4.78985 117.596 36.3081 -191.882 PRESSAVG: 5880 134.83 6.23859 140.497 105.815 -86.153 -8.97663 125.317 -63.0324 -101.891 GPRESSAVG: 5880 138.94 4.21684 137.188 114.423 -84.6459 -17.3648 134.58 -54.2087 -108.587 TIMING: 5880 CPU: 17.9983, 0.00290467/step Wall: 17.9983, 0.00290467/step, 0.398682 hours remaining, 203.804688 MB of memory in use. ENERGY: 5880 741.4776 2045.7674 1980.3218 108.9458 -206126.0536 17881.7497 125.8305 0.0000 33997.5382 -149244.4226 296.9090 -183241.9608 -149158.0473 297.4981 -56.0254 -23.1035 555525.1350 -17.7378 -18.0976 PRESSURE: 5920 165.652 50.5991 -39.5399 114.911 198.032 -33.2672 20.2285 -113.639 198.713 GPRESSURE: 5920 237.035 88.4665 -13.8913 140.223 191 34.329 -37.7965 -183.324 241.335 PRESSAVG: 5920 104.222 186.013 -47.067 260.936 123.344 33.5899 10.1248 -39.2093 -17.7702 GPRESSAVG: 5920 104.249 183.079 -52.551 255.989 129.17 33.2395 -0.506626 -40.6001 -23.5 TIMING: 5920 CPU: 18.1139, 0.00288926/step Wall: 18.1139, 0.00288926/step, 0.396534 hours remaining, 203.804688 MB of memory in use. ENERGY: 5920 728.5585 2019.2234 1987.4542 113.4960 -206195.6950 17856.0129 119.7852 0.0000 34222.5112 -149148.6537 298.8737 -183371.1649 -149051.3926 299.0126 187.4655 223.1235 555161.9181 69.9321 69.9729 PRESSURE: 5960 -84.8507 -35.158 15.0062 -35.6671 58.3054 -187.268 28.0791 -189.653 -128.195 GPRESSURE: 5960 -45.4105 -34.9369 31.1103 -12.2149 70.7022 -140.606 91.8261 -148.615 -89.741 PRESSAVG: 5960 -66.3564 -25.025 -67.3478 10.6093 39.4247 -69.4675 -21.2223 -114.901 108.509 GPRESSAVG: 5960 -65.5392 -17.1449 -56.5363 10.6454 35.263 -72.5265 -22.1015 -113.873 114.054 TIMING: 5960 CPU: 18.2303, 0.00291074/step Wall: 18.2303, 0.00291074/step, 0.399451 hours remaining, 203.804688 MB of memory in use. ENERGY: 5960 745.7402 2090.4110 1988.1358 115.9158 -206069.2816 17732.1268 122.8943 0.0000 34181.1178 -149092.9398 298.5122 -183274.0576 -148996.0426 299.1170 -51.5801 -21.4831 555966.4924 27.1925 27.9258 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.073 seconds, 203.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6000 -99.0371 -71.7792 49.8015 -140.238 17.9535 -19.0036 -12.2204 46.1795 -142.468 GPRESSURE: 6000 -50.8911 -106.018 69.5141 -207.621 -8.35847 -46.8055 20.2377 81.2432 -73.0543 PRESSAVG: 6000 -64.4962 43.7664 41.0204 -3.381 50.5186 -36.4357 9.13562 -11.8346 20.8292 GPRESSAVG: 6000 -69.3159 37.7498 34.7337 4.73063 48.6846 -24.3009 13.3643 -19.7519 24.9534 TIMING: 6000 CPU: 18.4969, 0.00666454/step Wall: 18.4969, 0.00666454/step, 0.914523 hours remaining, 203.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 732.0311 2062.4644 1975.8920 112.2413 -206114.4133 17848.7724 125.1900 0.0000 34180.2323 -149077.5899 298.5045 -183257.8222 -148986.8302 298.8217 -74.5171 -44.1013 557034.2288 2.2839 1.4407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 PRESSURE: 6040 -197.56 35.3175 -31.4741 -55.5916 -144.115 -39.7561 -65.5544 125.913 -232.738 GPRESSURE: 6040 -200.097 39.8255 -2.20546 -61.2919 -95.6798 -41.2021 -51.2118 205.492 -175.792 PRESSAVG: 6040 -41.9993 -27.4818 121.365 -92.8956 84.5057 -74.3698 61.3521 51.5155 12.7071 GPRESSAVG: 6040 -40.3124 -27.1289 128.258 -101.17 85.2443 -80.488 53.3219 58.9297 10.7258 TIMING: 6040 CPU: 18.6786, 0.00454243/step Wall: 18.6786, 0.00454243/step, 0.623272 hours remaining, 203.804688 MB of memory in use. ENERGY: 6040 724.0523 2068.4388 1980.7583 106.4080 -205948.7057 17633.8192 129.8833 0.0000 34255.1522 -149050.1937 299.1588 -183305.3459 -148959.1554 299.2325 -191.4709 -157.1898 557532.8369 18.4045 18.5526 PRESSURE: 6080 -111.152 60.6504 -1.05177 -49.8508 80.0693 23.5215 -84.9429 185.724 -17.8905 GPRESSURE: 6080 -34.9432 77.4893 -23.0126 -125.309 83.0044 6.58673 -77.789 258.331 0.61536 PRESSAVG: 6080 -63.5467 56.1154 28.6934 -52.8755 -16.3749 25.3488 -23.8069 178.838 -10.3412 GPRESSAVG: 6080 -66.3481 62.2217 29.5742 -56.3234 -13.3459 18.3443 -15.892 188.56 -9.72875 TIMING: 6080 CPU: 18.7955, 0.00292221/step Wall: 18.7955, 0.00292221/step, 0.400928 hours remaining, 203.804688 MB of memory in use. ENERGY: 6080 705.5456 2017.7955 2017.9810 105.3678 -205912.8581 17778.6108 123.5970 0.0000 34111.0986 -149052.8618 297.9007 -183163.9603 -148965.2996 299.1992 -16.3246 16.2255 556994.6906 -30.0876 -29.8076 PRESSURE: 6120 18.2946 -6.90259 103.303 -133.238 96.4076 -163.424 -18.932 -66.0036 333.754 GPRESSURE: 6120 42.0082 15.8202 48.5805 -148.794 132.305 -89.7218 11.3974 -61.0608 379.191 PRESSAVG: 6120 -43.0498 19.1802 -36.8361 -106.829 17.5605 -117.829 -143.294 17.0083 96.6333 GPRESSAVG: 6120 -45.0659 22.4083 -40.1097 -104.313 15.8955 -109.347 -147.709 4.97187 98.9793 TIMING: 6120 CPU: 18.9108, 0.00288141/step Wall: 18.9108, 0.00288141/step, 0.395297 hours remaining, 203.804688 MB of memory in use. ENERGY: 6120 728.2097 2061.5643 1987.2548 111.7602 -206064.2633 17983.2280 116.9193 0.0000 34049.6851 -149025.6419 297.3644 -183075.3271 -148926.1985 297.9463 149.4853 184.5014 556642.1870 23.7147 23.2696 PRESSURE: 6160 -330.607 115.111 -44.8938 51.6348 -239.608 14.6443 -46.3401 -70.4047 -348.264 GPRESSURE: 6160 -303.875 127.12 -21.6552 33.4386 -204.668 85.2384 -67.8962 -125.625 -302.667 PRESSAVG: 6160 -54.7561 48.8196 16.7526 -39.6007 -36.9152 20.4393 -52.3036 31.047 202.715 GPRESSAVG: 6160 -50.725 41.3343 20.1354 -39.4917 -36.0984 3.2104 -52.0845 36.4943 197.412 TIMING: 6160 CPU: 19.0274, 0.00291714/step Wall: 19.0274, 0.00291714/step, 0.400166 hours remaining, 203.804688 MB of memory in use. ENERGY: 6160 734.8404 2085.4064 2007.3112 117.2745 -205629.1976 17343.3820 117.4508 0.0000 34255.8536 -148967.6789 299.1649 -183223.5324 -148873.1897 299.1533 -306.1595 -270.4030 558462.0662 37.0144 36.8630 PRESSURE: 6200 -156.055 -144.705 -86.3256 -153.215 176.001 158.671 -56.7758 54.8988 32.5686 GPRESSURE: 6200 -123.446 -158.011 2.79606 -124.267 200.345 100.411 -106.686 41.0068 74.4515 PRESSAVG: 6200 19.2442 -88.5735 -63.0091 -122.311 -74.0332 162.589 -33.1124 45.5564 37.3071 GPRESSAVG: 6200 16.1136 -81.2093 -75.1097 -127.291 -75.2988 170.655 -26.0377 49.6595 41.5864 TIMING: 6200 CPU: 19.1432, 0.00289413/step Wall: 19.1432, 0.00289413/step, 0.396978 hours remaining, 203.804688 MB of memory in use. ENERGY: 6200 695.6697 2138.8715 1989.8717 124.7971 -206099.3708 17718.3774 108.3869 0.0000 34378.6482 -148944.7484 300.2373 -183323.3966 -148853.1312 299.6210 17.5049 50.4504 557892.3731 -5.8273 -5.8662 PRESSURE: 6240 -7.40618 -23.9082 89.1683 -31.5224 111.499 -90.8577 94.4008 -116.202 -332.212 GPRESSURE: 6240 7.97106 -66.2414 156.745 -35.0007 140.748 -125.489 42.5937 -126.91 -281.014 PRESSAVG: 6240 -203.719 10.4444 54.8571 4.11718 159.755 70.5239 71.9858 14.7282 -72.1088 GPRESSAVG: 6240 -200.741 0.758505 54.7593 11.9674 160.519 70.3564 67.3903 9.56439 -75.8063 TIMING: 6240 CPU: 19.2585, 0.00288267/step Wall: 19.2585, 0.00288266/step, 0.395373 hours remaining, 203.804688 MB of memory in use. ENERGY: 6240 763.9162 2043.2143 1970.8789 109.2878 -205715.5310 17592.4090 106.7365 0.0000 34249.5494 -148879.5390 299.1098 -183129.0883 -148787.1879 300.0851 -76.0398 -44.0983 557784.6711 -38.6912 -38.6760 PRESSURE: 6280 5.35428 133.342 -33.0733 139.605 91.2212 -328.409 -34.5165 -361.069 225.419 GPRESSURE: 6280 34.361 167.635 -16.7965 138.835 182.129 -307.416 -24.1285 -346.825 202.541 PRESSAVG: 6280 21.3679 97.4507 -9.11606 83.8472 164.622 -74.4054 -15.3108 -90.816 -184.911 GPRESSAVG: 6280 21.1041 95.6068 -1.86442 90.2972 162.868 -72.4007 -21.5638 -98.5216 -181.517 TIMING: 6280 CPU: 19.3746, 0.00290079/step Wall: 19.3746, 0.00290079/step, 0.397827 hours remaining, 203.804688 MB of memory in use. ENERGY: 6280 735.5429 2057.9649 1976.7010 108.4139 -206217.8765 17979.9143 112.2184 0.0000 34381.7364 -148865.3848 300.2643 -183247.1212 -148765.6537 299.4338 107.3314 139.6772 556345.2692 0.3596 0.8184 PRESSURE: 6320 -95.838 54.9711 -86.29 76.901 210.402 39.3751 -56.8201 -81.9075 -3.51263 GPRESSURE: 6320 -83.1871 41.7728 -69.3849 -6.40635 233.997 46.5285 -91.7354 -39.9549 54.6985 PRESSAVG: 6320 -65.5893 21.7587 -133.619 37.4479 126.73 10.5019 -128.589 -78.0984 -2.04587 GPRESSAVG: 6320 -64.3403 29.491 -128.783 23.9765 128.491 6.11236 -121.821 -63.8051 -5.18749 TIMING: 6320 CPU: 19.4917, 0.00292815/step Wall: 19.4917, 0.00292815/step, 0.401547 hours remaining, 203.804688 MB of memory in use. ENERGY: 6320 678.2632 2091.2018 1976.8798 107.0584 -206040.0286 17684.1812 123.1093 0.0000 34450.8687 -148928.4662 300.8680 -183379.3348 -148831.8109 300.0895 37.0173 68.5027 556355.7159 19.6982 19.6543 PRESSURE: 6360 -298.644 -91.0815 -14.6864 -46.7715 -256.137 51.348 19.947 -27.5589 -2.5213 GPRESSURE: 6360 -243.082 -68.9261 -48.5735 -58.4205 -206.84 60.7608 85.5127 -17.3334 -3.90207 PRESSAVG: 6360 -42.9574 -87.585 -65.8364 -49.0171 35.5391 -47.1439 -29.7563 -141.24 70.9292 GPRESSAVG: 6360 -44.0624 -91.9562 -73.2351 -44.51 32.9503 -37.1997 -24.2792 -155.816 74.9228 TIMING: 6360 CPU: 19.609, 0.00293349/step Wall: 19.609, 0.00293349/step, 0.402247 hours remaining, 203.804688 MB of memory in use. ENERGY: 6360 714.7120 2060.1902 1954.5271 112.0505 -205772.8374 17605.0325 123.4639 0.0000 34403.8253 -148799.0359 300.4572 -183202.8612 -148698.7595 299.6181 -185.7675 -151.2745 557612.9050 21.1703 21.2702 PRESSURE: 6400 -188.388 26.6737 -63.4991 70.3911 -44.795 -50.9536 1.20853 -67.0441 157.732 GPRESSURE: 6400 -107.494 47.8864 -88.1598 80.8603 -55.528 46.7361 -17.2877 -22.3907 199.634 PRESSAVG: 6400 9.9693 13.3159 -42.0833 57.2022 -79.3625 -72.2773 5.17966 -124.405 58.5085 GPRESSAVG: 6400 10.5545 14.3874 -40.0764 54.3607 -75.7743 -84.3806 4.41278 -114.392 54.5803 TIMING: 6400 CPU: 19.7252, 0.00290521/step Wall: 19.7252, 0.00290521/step, 0.398337 hours remaining, 203.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6400 746.7449 2006.2979 1973.2844 127.4551 -205846.3761 17792.9812 120.8091 0.0000 34276.0419 -148802.7615 299.3412 -183078.8034 -148709.1192 300.1017 -25.1501 12.2043 557615.6687 -3.6282 -3.5465 PRESSURE: 6440 -101.707 21.968 -29.7474 44.2969 -105.083 -156.618 22.1297 -7.39963 -148.971 GPRESSURE: 6440 -87.7151 -20.9451 -29.3372 9.86737 -43.0525 -198.304 35.2162 9.551 -119.752 PRESSAVG: 6440 -44.0139 -44.3807 -45.841 -2.37214 -23.4379 -101.773 13.6272 -40.6101 90.131 GPRESSAVG: 6440 -40.623 -39.2872 -43.9094 -7.89747 -27.2012 -100.492 3.08583 -38.5431 91.6668 TIMING: 6440 CPU: 19.8418, 0.00291522/step Wall: 19.8418, 0.00291522/step, 0.399677 hours remaining, 203.804688 MB of memory in use. ENERGY: 6440 738.7516 2071.1443 1981.2297 110.7425 -205766.5011 17588.5395 115.4802 0.0000 34288.3478 -148872.2655 299.4487 -183160.6133 -148772.7282 299.1988 -118.5870 -83.5064 558229.6624 7.5597 7.9475 PRESSURE: 6480 10.4475 -28.008 124.587 -31.1616 -196.579 -68.2383 158.112 59.3803 4.04115 GPRESSURE: 6480 41.9374 -18.8079 106.815 -33.9235 -133.762 -30.1093 87.5325 102.328 15.5801 PRESSAVG: 6480 -12.7937 11.3244 20.244 10.3999 2.43181 -104.422 56.0187 44.9913 -161.833 GPRESSAVG: 6480 -15.3598 -1.41277 24.2112 19.4596 0.935573 -95.3472 58.6513 32.5691 -156.602 TIMING: 6480 CPU: 19.959, 0.00292879/step Wall: 19.959, 0.00292879/step, 0.401504 hours remaining, 203.804688 MB of memory in use. ENERGY: 6480 733.4903 2063.6855 1979.3924 127.6155 -205991.4404 17680.7909 120.5301 0.0000 34445.5400 -148840.3957 300.8215 -183285.9357 -148747.0107 300.2762 -60.6969 -25.4149 557319.0232 -57.3982 -57.0087 PRESSURE: 6520 102.521 88.2992 0.039576 73.4641 -177.453 -52.6431 32.0413 49.1788 21.4693 GPRESSURE: 6520 107.386 0.157694 2.68238 -29.3697 -127.254 12.2295 -24.5833 16.9917 74.9052 PRESSAVG: 6520 118.42 29.5946 33.4163 20.2972 -62.2206 14.188 62.5114 130.615 -65.8623 GPRESSAVG: 6520 119.143 27.9616 31.2224 21.9838 -62.0344 12.9798 57.6641 131.808 -66.653 TIMING: 6520 CPU: 20.0764, 0.0029342/step Wall: 20.0764, 0.0029342/step, 0.402213 hours remaining, 203.804688 MB of memory in use. ENERGY: 6520 717.8606 2093.6375 1983.5597 119.3565 -206005.7576 17801.4955 116.2313 0.0000 34386.7074 -148786.9092 300.3077 -183173.6166 -148691.6784 300.8451 -17.8207 18.3457 556959.1006 -3.2211 -3.1816 PRESSURE: 6560 -75.2849 130.246 70.0021 94.2799 -250.748 104.977 93.1542 142.966 -293.869 GPRESSURE: 6560 -82.8394 119.325 8.98591 144.481 -247.545 3.68584 129.621 156.063 -202.396 PRESSAVG: 6560 42.7577 -47.0407 43.7772 -69.0221 59.2051 18.0126 67.2945 96.2582 -25.857 GPRESSAVG: 6560 41.8003 -49.9477 40.7738 -60.9438 62.3565 21.6179 74.146 90.0772 -27.8033 TIMING: 6560 CPU: 20.193, 0.00291679/step Wall: 20.193, 0.00291679/step, 0.399795 hours remaining, 203.804688 MB of memory in use. ENERGY: 6560 742.3953 2007.3164 1985.2093 119.7877 -205678.1368 17482.0753 117.3136 0.0000 34424.3413 -148799.6978 300.6363 -183224.0392 -148704.7824 300.7467 -206.6337 -177.5933 557833.9314 25.3686 25.4512 PRESSURE: 6600 -179.905 -98.0516 -65.2551 -141.668 14.2514 136.567 -95.164 125.62 22.3597 GPRESSURE: 6600 -149.148 -150.628 -80.6469 -129.079 67.9344 141.212 -101.814 152.509 43.4405 PRESSAVG: 6600 -21.1905 96.52 -34.8195 46.5963 38.4178 219.977 -37.2909 222.583 -39.9432 GPRESSAVG: 6600 -19.9841 109.81 -35.6258 31.659 34.0728 210.236 -34.5035 228.759 -39.2993 TIMING: 6600 CPU: 20.3093, 0.0029077/step Wall: 20.3093, 0.0029077/step, 0.398517 hours remaining, 203.804688 MB of memory in use. ENERGY: 6600 729.4217 2088.2502 1963.4316 117.2840 -206016.2944 17683.1737 124.7236 0.0000 34494.3676 -148815.6420 301.2479 -183310.0096 -148714.6966 300.1340 -47.7645 -12.5911 557456.9757 -7.5720 -8.4035 PRESSURE: 6640 -157.847 81.5774 30.3399 42.8819 -54.1894 177.749 32.9513 116.37 130.422 GPRESSURE: 6640 -99.5363 -34.9768 -16.986 63.6823 -48.6797 130.504 41.478 56.8491 159.237 PRESSAVG: 6640 50.1438 -81.9406 -60.9084 -108.054 -32.6346 88.8414 -78.9083 61.8636 12.0827 GPRESSAVG: 6640 52.35 -82.7686 -53.4565 -105.195 -31.5118 90.9836 -90.8407 71.6799 8.83782 TIMING: 6640 CPU: 20.4263, 0.00292368/step Wall: 20.4263, 0.00292368/step, 0.400674 hours remaining, 203.804688 MB of memory in use. ENERGY: 6640 739.6814 2066.9443 1990.7463 110.9403 -205929.7100 17903.8007 122.7638 0.0000 34209.8874 -148784.9459 298.7635 -182994.8333 -148680.7882 300.3218 -27.2046 3.6737 558024.9028 9.8640 9.8920 PRESSURE: 6680 -18.1624 -18.3973 -264.77 -80.8798 90.3048 -47.4367 -177.645 -76.2351 199.629 GPRESSURE: 6680 31.0429 17.0095 -325.062 -142.875 150.781 -2.94636 -95.4485 -60.0882 203.615 PRESSAVG: 6680 -127.744 70.8682 -78.3495 13.671 67.9224 15.8569 -33.0434 -23.092 75.1284 GPRESSAVG: 6680 -129.519 66.1099 -88.4085 15.0783 71.1376 10.2355 -18.2929 -22.2829 74.5035 TIMING: 6680 CPU: 20.5424, 0.00290184/step Wall: 20.5424, 0.00290184/step, 0.397649 hours remaining, 203.804688 MB of memory in use. ENERGY: 6680 708.7941 1999.6328 1981.1153 118.5191 -206082.3795 17883.0802 115.7225 0.0000 34476.4028 -148799.1128 301.0910 -183275.5156 -148704.6826 300.4206 90.5905 128.4797 556360.4400 5.1024 5.3739 PRESSURE: 6720 -27.2854 21.0491 28.2461 -74.3165 -9.32523 -50.3934 86.9505 -88.5208 24.0253 GPRESSURE: 6720 -18.8005 111.613 61.1214 -128.038 24.125 -98.0182 115.022 -77.1651 89.7793 PRESSAVG: 6720 -70.99 64.8273 -64.1453 -3.36834 -29.7392 44.4991 5.53522 -4.85698 91.7621 GPRESSAVG: 6720 -73.8419 74.0499 -59.0761 -12.3964 -31.8061 60.5127 5.19456 -19.9245 97.5509 TIMING: 6720 CPU: 20.6581, 0.00289412/step Wall: 20.6581, 0.00289412/step, 0.396559 hours remaining, 203.804688 MB of memory in use. ENERGY: 6720 722.5696 2023.3770 1973.7362 112.6841 -206137.6762 17874.7706 125.7190 0.0000 34569.0965 -148735.7231 301.9005 -183304.8196 -148633.7312 301.2447 -4.1951 31.7013 557738.4347 -2.9890 -2.6991 PRESSURE: 6760 -230.092 69.0042 129.112 -90.9439 -111.509 -59.8499 216.456 15.2286 -269.312 GPRESSURE: 6760 -207.822 155.49 188.596 -82.1305 -19.1126 11.5856 179.586 10.1507 -264.247 PRESSAVG: 6760 -48.9627 33.3255 77.2821 -108.449 24.1622 -114.481 163.663 -93.1347 -29.7554 GPRESSAVG: 6760 -49.2447 36.1435 77.0331 -105.618 28.2843 -124.275 165.117 -82.1221 -33.2542 TIMING: 6760 CPU: 20.7745, 0.00291063/step Wall: 20.7745, 0.00291063/step, 0.398789 hours remaining, 203.804688 MB of memory in use. ENERGY: 6760 710.4085 2023.3017 1972.2193 105.3129 -205894.1037 17621.8976 121.5773 0.0000 34569.7506 -148769.6357 301.9062 -183339.3863 -148665.8045 300.7639 -203.6375 -163.7271 558129.1819 -18.1853 -18.0715 PRESSURE: 6800 86.7502 107.723 -6.41936 -14.4044 -39.8186 -227.081 -4.38663 -161.928 27.1927 GPRESSURE: 6800 100.103 60.9693 -9.72561 13.1139 10.3634 -309.834 -43.1511 -149.302 62.0535 PRESSAVG: 6800 110.087 70.0711 0.968258 -75.6145 -45.1977 -134.181 57.346 -51.9012 -70.9964 GPRESSAVG: 6800 113.9 58.8466 -5.35992 -71.7793 -50.2693 -133.281 49.5271 -52.0999 -70.6154 TIMING: 6800 CPU: 20.8904, 0.00289616/step Wall: 20.8904, 0.00289616/step, 0.396774 hours remaining, 203.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6800 732.4816 2046.4227 1958.3254 106.8901 -206107.2259 17928.5768 117.6744 0.0000 34338.4209 -148878.4340 299.8860 -183216.8549 -148783.1362 300.0427 24.7081 57.5065 557706.0058 -2.0356 -2.3283 PRESSURE: 6840 16.8059 -50.6925 181.782 -126.106 -35.7546 151.106 152.194 88.679 -135.005 GPRESSURE: 6840 75.0085 -51.5637 177.454 -47.7579 -19.195 183.052 164.1 108.809 -97.1449 PRESSAVG: 6840 18.6774 50.5431 161.814 -46.1249 5.81457 33.8551 130.137 20.0613 -79.1345 GPRESSAVG: 6840 17.4386 44.4475 168.457 -44.1597 12.7386 37.6278 128.493 11.9612 -84.2926 TIMING: 6840 CPU: 21.0065, 0.00290331/step Wall: 21.0065, 0.00290331/step, 0.397721 hours remaining, 203.804688 MB of memory in use. ENERGY: 6840 727.7942 2016.6657 1977.2722 114.0901 -206060.7934 17899.2403 122.9561 0.0000 34386.6264 -148816.1483 300.3070 -183202.7747 -148717.7482 299.7644 -51.3180 -13.7771 558033.9146 -18.2142 -18.0385 PRESSURE: 6880 310.363 99.6893 -96.5306 119.126 131.261 210.02 -141.615 169.433 -292.17 GPRESSURE: 6880 345.677 7.15867 -196.228 146.06 168.172 150.08 -108.289 216.372 -258.331 PRESSAVG: 6880 99.5169 20.8914 -56.3291 -14.1102 -23.6219 38.82 -89.1265 -18.6661 -191.325 GPRESSAVG: 6880 100.114 19.8593 -55.7305 -9.69561 -30.1246 38.7869 -80.6928 -16.8666 -186.389 TIMING: 6880 CPU: 21.124, 0.00293577/step Wall: 21.124, 0.00293577/step, 0.402135 hours remaining, 203.804688 MB of memory in use. ENERGY: 6880 688.0446 2048.6170 1979.5020 118.7238 -206103.7695 17974.1130 112.0663 0.0000 34435.9269 -148746.7759 300.7375 -183182.7028 -148665.1397 300.3977 49.8179 85.1726 558232.2067 -38.4767 -38.7999 PRESSURE: 6920 -117.409 -226.547 195.605 -146.392 -297.948 0.890261 76.9882 27.5372 -87.5578 GPRESSURE: 6920 -45.5211 -245.499 220.763 -19.3168 -300.166 -44.2113 72.0409 36.2346 -66.1045 PRESSAVG: 6920 31.0265 -107.698 96.2071 -46.6172 -25.172 115.144 21.613 115.822 -7.6384 GPRESSAVG: 6920 35.1153 -98.914 94.9407 -55.0166 -28.5065 115.381 15.1114 113.982 -9.94643 TIMING: 6920 CPU: 21.2409, 0.00292478/step Wall: 21.2409, 0.00292478/step, 0.400597 hours remaining, 203.804688 MB of memory in use. ENERGY: 6920 741.6937 1982.5923 1991.5383 111.8635 -205696.3229 17630.1059 118.5509 0.0000 34334.6124 -148785.3658 299.8527 -183119.9782 -148690.7971 299.0762 -167.6383 -137.2638 558282.7813 -0.5947 -1.1125 PRESSURE: 6960 -380.415 -22.9182 77.2003 -2.38455 122.983 110.922 -10.8729 71.9036 108.565 GPRESSURE: 6960 -318.592 -3.79776 53.5631 -88.7583 207.662 206.72 -89.0237 28.4559 59.2496 PRESSAVG: 6960 -135.021 -68.1461 65.1409 -8.44005 -99.6311 40.7643 -39.2834 41.1398 157.2 GPRESSAVG: 6960 -137.784 -73.3637 62.4001 -2.76963 -98.5315 33.2958 -41.6567 46.5826 159.564 TIMING: 6960 CPU: 21.3581, 0.0029293/step Wall: 21.3581, 0.0029293/step, 0.401183 hours remaining, 203.804688 MB of memory in use. ENERGY: 6960 707.2484 2021.3097 1987.6390 106.9916 -205988.2479 17730.3934 116.0558 0.0000 34505.5048 -148813.1052 301.3452 -183318.6100 -148719.2430 299.4759 -49.6224 -17.2267 557698.6354 -25.8172 -25.5839 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES The last position output (seq=7000) takes 0.053 seconds, 203.805 MB of memory in use PRESSURE: 7000 -24.7798 -278.78 -88.9069 -312.803 23.6983 -89.7557 -30.6926 -85.2033 -25.8316 GPRESSURE: 7000 49.82 -207.274 -36.0275 -267.486 56.5254 -62.2647 -38.3183 -145.734 -36.961 PRESSAVG: 7000 -48.7534 -50.3847 -48.1744 -57.0869 83.412 93.2589 -64.8324 74.1579 119.109 GPRESSAVG: 7000 -51.1224 -44.89 -48.0565 -52.8406 87.7827 103.059 -52.087 72.2368 116.718 TIMING: 7000 CPU: 21.5297, 0.00428898/step Wall: 21.5297, 0.00428898/step, 0.587351 hours remaining, 203.804688 MB of memory in use. ENERGY: 7000 702.0009 2006.8994 1977.4834 112.7583 -205673.4947 17750.4658 119.0100 0.0000 34156.2542 -148848.6227 298.2951 -183004.8769 -148754.6793 299.3724 -8.9710 23.1281 558614.1790 51.2558 51.1260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7040 -113.34 110.066 -221.343 62.4029 -7.29494 39.0641 -110.487 84.8292 82.5342 GPRESSURE: 7040 -147.976 131.916 -195.651 49.8599 89.5099 73.2736 -87.0173 155.555 122.769 PRESSAVG: 7040 -153.371 -76.6612 -232.534 -128.517 -52.2111 0.473072 -146.118 24.5288 148.757 GPRESSAVG: 7040 -151.974 -73.6035 -245.297 -132.213 -48.5324 -8.9116 -152.261 30.3039 145.186 TIMING: 7040 CPU: 21.6528, 0.00307833/step Wall: 21.6528, 0.00307833/step, 0.421526 hours remaining, 203.804688 MB of memory in use. ENERGY: 7040 742.8210 2026.3339 1987.7501 114.6000 -205742.1579 17812.1584 123.9121 0.0000 34045.5265 -148889.0558 297.3281 -182934.5823 -148784.7624 298.1023 -12.7004 21.4341 557797.7915 -18.9418 -18.4402 PRESSURE: 7080 -333.356 51.5192 -103.687 -17.933 -334.61 107.134 -42.8545 101.095 -112.984 GPRESSURE: 7080 -387.911 93.1481 36.3804 8.16397 -278.291 139.443 -141.346 48.5733 -22.8587 PRESSAVG: 7080 -27.3651 158.703 -128.191 104.606 -19.2948 -9.65945 -23.8963 18.0571 16.7257 GPRESSAVG: 7080 -26.473 152.242 -114.196 97.2546 -24.2656 -7.6832 -29.6169 11.6984 20.7097 TIMING: 7080 CPU: 21.7708, 0.00294922/step Wall: 21.7708, 0.00294922/step, 0.403814 hours remaining, 203.804688 MB of memory in use. ENERGY: 7080 746.2388 2010.2463 1995.2937 112.0668 -205660.5102 17470.1555 118.8690 0.0000 34320.7141 -148886.9259 299.7313 -183207.6400 -148786.2010 298.7678 -260.3168 -229.6867 558156.1625 -9.9781 -10.0096 PRESSURE: 7120 -43.8437 15.6082 -88.4219 -13.3733 259.63 -39.0003 -132.606 -139.797 99.7578 GPRESSURE: 7120 -23.0003 17.9637 -104.373 6.95678 275.101 -23.0426 -183.591 -159.662 157.131 PRESSAVG: 7120 -75.1817 -65.7607 -122.17 -113.293 -17.9701 16.1766 -119.256 -43.0859 112.184 GPRESSAVG: 7120 -78.734 -60.5698 -119.871 -108.195 -16.5173 20.9405 -117.723 -43.6391 113.946 TIMING: 7120 CPU: 21.8879, 0.00292712/step Wall: 21.8879, 0.00292712/step, 0.400756 hours remaining, 203.804688 MB of memory in use. ENERGY: 7120 715.4915 2056.4580 1967.3615 103.5781 -206145.9027 17825.3953 115.5714 0.0000 34453.3792 -148908.6678 300.8899 -183362.0469 -148806.6368 299.6786 105.1814 136.4104 556767.1902 6.3442 6.2317 PRESSURE: 7160 279.527 -8.38638 -59.358 -30.2903 198.636 5.72919 -65.8079 -150.675 163.797 GPRESSURE: 7160 309.866 -43.9943 -64.2927 52.7244 200.034 51.6874 -76.0919 -185.561 219.866 PRESSAVG: 7160 27.1352 123.321 -80.1647 88.5081 7.60607 46.4979 -105.382 -84.1004 32.8369 GPRESSAVG: 7160 25.3969 117.206 -72.6643 87.7595 11.2984 46.7213 -104.191 -83.1194 29.985 TIMING: 7160 CPU: 22.0039, 0.00290216/step Wall: 22.0039, 0.00290216/step, 0.397306 hours remaining, 203.804688 MB of memory in use. ENERGY: 7160 716.0554 2051.7959 1964.4779 107.7056 -206364.2989 17951.4748 109.1424 0.0000 34572.5268 -148891.1200 301.9305 -183463.6468 -148798.6497 300.2297 213.9866 243.2552 555599.7611 22.5261 22.2268 PRESSURE: 7200 -57.9235 75.1724 60.2638 84.5975 285.788 29.0614 23.417 -176.611 -442.065 GPRESSURE: 7200 15.4674 113.208 115.539 19.6124 249.887 9.24599 -2.91363 -234.87 -384.576 PRESSAVG: 7200 129.564 -7.09296 144.584 -11.2739 96.0192 58.7338 126.121 -129.257 -229.455 GPRESSAVG: 7200 132.902 1.313 141.59 -5.15578 89.3838 55.6004 117.912 -128.863 -227.361 TIMING: 7200 CPU: 22.1202, 0.00290624/step Wall: 22.1202, 0.00290624/step, 0.397832 hours remaining, 203.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7200 699.3644 2006.1918 1985.7819 126.9578 -205644.3080 17611.7428 111.6643 0.0000 34220.6770 -148881.9282 298.8577 -183102.6051 -148788.5623 301.0405 -71.4000 -39.7404 557095.0692 -1.2905 -1.6918 PRESSURE: 7240 -131.896 -16.3578 8.10246 -0.00961884 -85.4983 341.52 -43.7138 125.437 -269.003 GPRESSURE: 7240 -111.887 -9.77159 87.8433 21.0284 -51.1233 409.211 -39.8634 81.9953 -222.858 PRESSAVG: 7240 7.87513 -45.1347 6.97007 -31.2557 92.2703 184.442 -26.1991 -29.7065 -244.291 GPRESSAVG: 7240 3.29031 -49.0156 3.01814 -33.0939 92.0079 175.298 -11.4413 -17.7359 -238.899 TIMING: 7240 CPU: 22.2378, 0.00294032/step Wall: 22.2378, 0.00294032/step, 0.402465 hours remaining, 203.804688 MB of memory in use. ENERGY: 7240 743.6613 2046.4711 1972.5388 106.3058 -205721.5903 17536.7793 111.8910 0.0000 34270.7564 -148933.1865 299.2950 -183203.9429 -148848.6830 298.8193 -162.1323 -128.6230 556667.3716 -48.0484 -47.8668 PRESSURE: 7280 -153.595 -188.633 53.8165 -158.166 -148.027 149.613 83.8331 -37.5987 -163.686 GPRESSURE: 7280 -173.856 -261.297 23.122 -191.042 -127.667 199.081 111.411 -106.704 -74.4555 PRESSAVG: 7280 -50.8819 -78.0155 54.7144 -55.9682 62.6714 316.553 22.9683 119.306 -166.96 GPRESSAVG: 7280 -46.4222 -72.772 44.9489 -59.2258 64.9537 328.062 17.4734 103.9 -173.677 TIMING: 7280 CPU: 22.3546, 0.00291919/step Wall: 22.3546, 0.00291919/step, 0.39954 hours remaining, 203.804688 MB of memory in use. ENERGY: 7280 652.9881 2067.7224 1959.6525 125.8287 -205928.5768 17583.5092 104.5423 0.0000 34439.9548 -148994.3789 300.7727 -183434.3337 -148890.3447 300.1216 -155.1025 -125.3259 556295.2837 -51.7235 -51.7151 PRESSURE: 7320 -2.22194 13.3937 -219.319 46.4576 -44.4083 18.7551 -121.502 -15.3407 -253.432 GPRESSURE: 7320 14.3226 -69.5633 -223.052 156.933 -51.1977 33.7329 -221.096 -76.3902 -166.736 PRESSAVG: 7320 19.5301 -76.0114 -79.6821 -40.287 91.2423 37.135 -20.9817 -84.404 65.8945 GPRESSAVG: 7320 23.8877 -90.9358 -73.2102 -28.9259 87.163 36.1582 -27.0232 -78.2887 65.1449 TIMING: 7320 CPU: 22.4721, 0.00293868/step Wall: 22.4721, 0.00293868/step, 0.402174 hours remaining, 203.804688 MB of memory in use. ENERGY: 7320 730.1442 2048.7337 1920.1141 126.2618 -205817.7223 17753.5966 108.2743 0.0000 34183.1594 -148947.4382 298.5300 -183130.5976 -148856.2373 300.1025 -100.0206 -67.8703 556818.1199 58.8890 58.7319 PRESSURE: 7360 52.2226 -113.651 -234.374 -67.3559 -52.0178 -20.2203 -86.271 2.59721 88.7781 GPRESSURE: 7360 77.1392 -156.505 -280.301 59.6216 -62.0762 -66.068 -60.7389 -4.34819 169.697 PRESSAVG: 7360 -27.3048 -39.5744 -109.265 -3.08988 8.90352 14.3996 36.867 18.3778 48.3232 GPRESSAVG: 7360 -27.7595 -35.6602 -115.947 -4.88405 6.26655 11.0776 35.2012 22.9795 52.4263 TIMING: 7360 CPU: 22.5894, 0.00293122/step Wall: 22.5894, 0.00293122/step, 0.401121 hours remaining, 203.804688 MB of memory in use. ENERGY: 7360 704.4764 2012.6301 1941.7233 107.6336 -205992.3043 17878.0011 115.3089 0.0000 34313.5113 -148919.0196 299.6684 -183232.5309 -148821.4087 298.0179 29.6610 61.5865 556561.0176 9.9740 10.3111 PRESSURE: 7400 -417.973 68.6456 -57.3274 81.9961 -139.646 -83.0524 82.8585 -44.2615 -175.977 GPRESSURE: 7400 -368.099 -24.5913 -37.672 166.883 -132.16 -62.1393 63.0678 -6.79463 -119.166 PRESSAVG: 7400 -75.5686 -93.8588 -98.353 -64.6145 35.9854 -48.4403 38.8664 -25.2825 -0.539162 GPRESSAVG: 7400 -75.8472 -89.4262 -91.4934 -74.3987 39.4093 -57.237 37.0542 -25.084 -3.18139 TIMING: 7400 CPU: 22.7059, 0.00291255/step Wall: 22.7059, 0.00291255/step, 0.398535 hours remaining, 203.804688 MB of memory in use. ENERGY: 7400 754.5906 2010.6408 1951.1636 111.1156 -205476.1247 17417.8787 118.7894 0.0000 34245.5426 -148866.4035 299.0748 -183111.9460 -148770.9726 299.4710 -244.5320 -206.4750 556399.2045 -13.3741 -13.2064 PRESSURE: 7440 -192.27 -159.472 44.7079 -183.167 -340.599 -75.7898 72.8517 44.9988 -162.791 GPRESSURE: 7440 -157.993 -144.44 81.6718 -140.855 -278.794 -93.1444 24.2714 -1.28365 -162.108 PRESSAVG: 7440 -33.8667 -15.3292 -68.5092 -26.132 -28.6213 -67.3698 23.5818 4.33299 25.3285 GPRESSAVG: 7440 -39.902 -20.1055 -60.0247 -22.361 -23.1989 -58.2969 27.6997 -0.99458 26.4038 TIMING: 7440 CPU: 22.8221, 0.00290545/step Wall: 22.8221, 0.00290545/step, 0.39753 hours remaining, 203.804688 MB of memory in use. ENERGY: 7440 701.9188 2016.7659 1954.3786 105.1734 -205447.6362 17338.8109 121.9034 0.0000 34302.9811 -148905.7039 299.5765 -183208.6851 -148815.5559 298.9065 -231.8866 -199.6315 556557.2768 -12.3865 -12.2323 PRESSURE: 7480 180.348 20.6298 -12.6142 -20.7233 26.3236 46.1517 -46.9992 163.345 -359.932 GPRESSURE: 7480 201.913 -19.1511 -9.02602 -74.8517 74.8031 -6.91617 -106.567 195.805 -327.592 PRESSAVG: 7480 158.852 -107.509 0.0559795 -145.175 -42.3439 -100.637 -4.45443 33.2278 -158.659 GPRESSAVG: 7480 159.484 -96.7494 -5.36485 -153.994 -43.8297 -105.099 -11.9971 26.8773 -159.256 TIMING: 7480 CPU: 22.9395, 0.00293492/step Wall: 22.9395, 0.00293492/step, 0.40153 hours remaining, 203.804688 MB of memory in use. ENERGY: 7480 752.9449 1997.6782 1947.7551 117.9980 -205854.5386 17703.3831 119.5009 0.0000 34329.8715 -148885.4069 299.8113 -183215.2785 -148790.5340 299.3870 -51.0870 -16.9585 556217.0737 -14.0500 -14.5338 PRESSURE: 7520 -133.902 -305.778 104.613 -336.078 -229.103 -106.699 47.6481 -28.958 -245.555 GPRESSURE: 7520 -122.103 -331.957 178.195 -327.423 -116.16 -130.695 -0.0617104 -37.0983 -269.232 PRESSAVG: 7520 62.2086 10.1584 55.6913 -30.277 -5.94681 33.9594 15.6293 127.453 -80.7037 GPRESSAVG: 7520 59.0014 -9.64291 47.5103 -21.7548 -7.13718 57.3056 25.8849 115.031 -76.2943 TIMING: 7520 CPU: 23.0565, 0.00292557/step Wall: 23.0565, 0.00292557/step, 0.400218 hours remaining, 203.804688 MB of memory in use. ENERGY: 7520 732.1970 1993.4162 1969.9173 110.5864 -205438.7142 17400.5720 119.4809 0.0000 34282.4861 -148830.0584 299.3975 -183112.5445 -148733.7449 299.0619 -202.8534 -169.1649 557457.5262 -8.1473 -8.1433 PRESSURE: 7560 -191.718 -130.403 117.324 -87.8764 -166.695 80.2619 7.42832 30.1057 20.3705 GPRESSURE: 7560 -204.331 -123.234 96.4931 -123.208 -114.804 33.9268 -33.3873 60.2074 81.3861 PRESSAVG: 7560 45.9319 -131.637 175.597 -131.854 -15.2493 -20.1205 76.1577 -9.4053 4.63043 GPRESSAVG: 7560 53.7565 -120.702 175.835 -131.011 -18.3088 -35.7609 89.8307 9.45076 1.14516 TIMING: 7560 CPU: 23.173, 0.00291151/step Wall: 23.173, 0.00291151/step, 0.398262 hours remaining, 203.804688 MB of memory in use. ENERGY: 7560 697.1982 2053.8614 1963.6655 115.4885 -205640.6783 17392.1696 116.9791 0.0000 34433.8584 -148867.4576 300.7194 -183301.3160 -148772.3040 299.2760 -112.6806 -79.2495 557246.0148 11.7710 12.1976 PRESSURE: 7600 -238.225 -47.3374 134.947 33.246 5.59826 176.39 -13.387 52.0232 67.6995 GPRESSURE: 7600 -198.366 -7.09187 152.348 14.4729 31.634 81.6419 -34.4444 147.902 106.336 PRESSAVG: 7600 -104.557 -116.877 85.2603 -48.786 -70.5131 171.467 -33.1484 71.0474 87.8657 GPRESSAVG: 7600 -104.934 -117.321 88.0124 -48.6434 -68.4017 166.606 -54.3826 74.1436 85.7838 TIMING: 7600 CPU: 23.2886, 0.00289186/step Wall: 23.2886, 0.00289186/step, 0.395542 hours remaining, 203.804688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7600 744.6955 1990.8133 1997.1043 113.5771 -205922.7010 17713.0180 122.9801 0.0000 34410.8895 -148829.6232 300.5189 -183240.5127 -148728.6010 299.1678 -54.9757 -20.1319 556960.5764 -29.0682 -29.1839 PRESSURE: 7640 -191.222 -77.937 32.7544 -3.17814 -198.081 213.328 -52.6581 63.8663 -83.9167 GPRESSURE: 7640 -131.371 -156.763 -7.42445 -12.0277 -218.777 203.867 -7.39304 39.2164 -28.1122 PRESSAVG: 7640 -104.578 -68.9713 136.398 4.4985 -33.6921 272.04 10.8492 141.573 66.0977 GPRESSAVG: 7640 -102.464 -71.6803 136.75 1.38929 -33.7796 280.269 23.0278 126.348 64.0645 TIMING: 7640 CPU: 23.4049, 0.00290724/step Wall: 23.4049, 0.00290724/step, 0.397614 hours remaining, 203.804688 MB of memory in use. ENERGY: 7640 753.2126 2044.8777 2001.1026 111.8398 -205439.6558 17400.4941 122.6202 0.0000 34311.8441 -148693.6647 299.6539 -183005.5088 -148605.1550 299.6814 -157.7402 -126.0867 556505.1831 -24.0576 -24.0597 PRESSURE: 7680 -353.155 -238.928 -52.2243 -170.185 -23.151 62.1123 -70.551 -61.0501 -111.408 GPRESSURE: 7680 -300.932 -271.072 -90.5719 -68.0577 0.913689 41.3678 18.2601 11.5229 -83.3207 PRESSAVG: 7680 -78.8101 -39.7619 1.95097 35.3149 102.699 246.43 -56.7339 98.2546 -61.183 GPRESSAVG: 7680 -85.6761 -42.1683 3.10025 42.2072 109.496 258.808 -56.8015 96.7287 -61.7725 TIMING: 7680 CPU: 23.5223, 0.00293355/step Wall: 23.5223, 0.00293355/step, 0.401179 hours remaining, 203.804688 MB of memory in use. ENERGY: 7680 727.5177 2026.7653 1981.1000 126.7316 -205405.6035 17411.8694 124.7420 0.0000 34319.3563 -148687.5212 299.7195 -183006.8775 -148592.4000 299.4579 -162.5715 -127.7795 556349.8061 -12.4314 -12.6507 PRESSURE: 7720 -38.0352 -110.487 -140.167 -67.9049 13.2751 -419.231 -100.898 -369.995 220.077 GPRESSURE: 7720 -22.1429 -119.168 -234.448 -90.5976 97.3999 -416.427 -31.9909 -346.337 211.91 PRESSAVG: 7720 -50.2624 -112.525 -22.3243 -51.186 32.2642 -113.206 -4.6934 -157.862 91.4381 GPRESSAVG: 7720 -50.2881 -109.022 -19.4072 -53.6316 29.1036 -133.501 -15.3375 -145.774 93.43 TIMING: 7720 CPU: 23.6381, 0.00289455/step Wall: 23.6381, 0.00289455/step, 0.395814 hours remaining, 203.804688 MB of memory in use. ENERGY: 7720 690.8674 2085.3584 1970.9899 108.6155 -205829.4717 17861.7125 125.3435 0.0000 34377.4436 -148609.1410 300.2268 -182986.5845 -148517.5318 301.0022 65.1056 95.7223 555534.2275 24.4799 24.0818 PRESSURE: 7760 -220.459 95.638 164.144 93.3112 212.835 -102.782 202.63 -17.9732 -173.276 GPRESSURE: 7760 -114.081 134.659 128.113 65.2704 194.055 -98.6461 240.554 -7.66671 -154.07 PRESSAVG: 7760 -34.8756 53.6182 18.4918 84.6107 86.6311 -151.735 61.1615 -69.6134 -29.5934 GPRESSAVG: 7760 -34.8834 59.1716 9.61027 76.4359 86.6723 -153.32 67.7669 -68.4588 -30.0507 TIMING: 7760 CPU: 23.7547, 0.0029147/step Wall: 23.7547, 0.0029147/step, 0.398537 hours remaining, 203.804688 MB of memory in use. ENERGY: 7760 724.3810 2031.6539 1964.2262 112.4710 -205395.3103 17521.2728 121.5810 0.0000 34294.9784 -148624.7459 299.5066 -182919.7244 -148524.6146 300.4433 -60.3000 -24.6987 555686.6915 7.3873 7.2461 PRESSURE: 7800 -288.164 91.6696 -179.71 30.4008 -57.2663 -114.993 -132.384 -39.8265 42.8299 GPRESSURE: 7800 -254.856 93.1671 -178.602 53.0217 -44.3253 -87.7695 -78.5671 -46.9029 84.2223 PRESSAVG: 7800 -132.645 4.06907 -53.7621 -39.2742 75.145 -13.7676 -15.2001 68.0448 76.6564 GPRESSAVG: 7800 -130.945 0.564981 -60.0853 -34.3902 67.1917 -12.5384 -10.5409 69.5198 83.2277 TIMING: 7800 CPU: 23.8707, 0.0029018/step Wall: 23.8707, 0.0029018/step, 0.396741 hours remaining, 203.804688 MB of memory in use. ENERGY: 7800 712.7150 2046.7466 1999.9476 121.6374 -205519.7555 17468.8910 109.8602 0.0000 34519.6580 -148540.2997 301.4688 -183059.9577 -148444.6686 299.8353 -100.8667 -71.6530 555983.4504 6.3853 6.4915 PRESSURE: 7840 -325.801 82.7037 81.4711 15.3436 -392.17 1.45826 89.3471 31.6575 -308.465 GPRESSURE: 7840 -291.845 35.3298 155.239 45.3646 -393.357 -14.2233 7.78151 41.841 -242.653 PRESSAVG: 7840 -105.478 145.102 9.95739 77.6023 -90.2304 -60.9146 40.783 -7.32486 11.1826 GPRESSAVG: 7840 -110.428 139.53 19.781 91.0308 -87.7889 -66.544 37.9905 -5.24695 13.934 TIMING: 7840 CPU: 23.9868, 0.00290277/step Wall: 23.9868, 0.00290277/step, 0.396841 hours remaining, 203.804688 MB of memory in use. ENERGY: 7840 765.5497 2010.7216 1975.8246 113.0190 -205238.0319 17393.2538 119.6187 0.0000 34334.0826 -148525.9620 299.8481 -182860.0445 -148429.9561 300.6439 -342.1453 -309.2850 557058.5674 -61.5085 -61.4276 PRESSURE: 7880 -69.7482 -20.6869 221.224 -9.87012 -583.445 -157.367 154.35 -105.426 74.8453 GPRESSURE: 7880 -9.47764 -51.6215 214.358 43.1645 -549.65 -181.37 210.284 -110.823 80.5115 PRESSAVG: 7880 -13.4828 8.10301 147.336 -21.8542 -165.752 32.5481 119.69 73.8283 182.892 GPRESSAVG: 7880 -8.10195 11.4991 150.429 -29.4875 -167.112 42.0168 118.666 70.6224 177.758 TIMING: 7880 CPU: 24.103, 0.00290436/step Wall: 24.103, 0.00290436/step, 0.397025 hours remaining, 203.804688 MB of memory in use. ENERGY: 7880 714.2906 2032.8059 1969.3817 105.7449 -205461.6114 17421.4799 114.6898 0.0000 34536.9965 -148566.2222 301.6202 -183103.2187 -148472.6608 301.6336 -192.7825 -159.5386 556701.0777 1.2189 0.8480 PRESSURE: 7920 295.652 -41.5317 155.915 56.9341 28.5802 25.7802 135.74 84.9855 197.042 GPRESSURE: 7920 351.577 -144.135 224.224 39.0106 18.6912 101.145 26.8226 39.545 242.276 PRESSAVG: 7920 84.1579 -67.6939 205.826 -16.6418 -209.656 -56.7879 151.222 -9.18945 159.208 GPRESSAVG: 7920 86.0366 -67.1532 204.489 -24.6124 -209.947 -53.3312 144.939 -9.37756 156.691 TIMING: 7920 CPU: 24.22, 0.00292489/step Wall: 24.22, 0.00292489/step, 0.3998 hours remaining, 203.804688 MB of memory in use. ENERGY: 7920 726.9113 2032.0681 1980.0281 119.2490 -206022.0229 17954.2944 113.7232 0.0000 34453.6135 -148642.1354 300.8920 -183095.7489 -148544.3281 301.3908 173.7581 204.1813 555843.0746 11.2368 10.9270 PRESSURE: 7960 41.4241 -82.9214 67.079 68.2547 -70.5621 -144.567 116.646 -138.73 212.803 GPRESSURE: 7960 78.8793 -3.80086 46.6021 98.5627 15.8339 -98.0078 238.578 -200.674 193.243 PRESSAVG: 7960 59.3139 -100.786 195.591 36.6413 -96.1958 -86.5664 210.545 -44.7037 25.4116 GPRESSAVG: 7960 61.2063 -100.322 194.828 38.7049 -95.0951 -83.4085 222.283 -46.2936 22.9382 TIMING: 7960 CPU: 24.3362, 0.00290463/step Wall: 24.3362, 0.00290463/step, 0.396998 hours remaining, 203.804688 MB of memory in use. ENERGY: 7960 726.3386 2061.4300 1987.6490 111.4701 -205516.9804 17737.6223 124.6776 0.0000 34114.4363 -148653.3565 297.9299 -182767.7928 -148557.3975 299.7486 61.2217 95.9853 556816.6527 -3.8234 -3.6502 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES The last position output (seq=8000) takes 0.114 seconds, 203.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8000 -201.775 10.4853 -7.03265 153.772 -21.023 114.618 95.4928 43.9516 -118.439 GPRESSURE: 8000 -159.526 2.21965 -1.32459 157.136 37.2907 140.329 71.4635 37.7262 -113.307 PRESSAVG: 8000 24.2608 -84.9438 -3.88005 69.3512 76.4765 1.46385 88.9412 -22.4915 -37.92 GPRESSAVG: 8000 21.3834 -80.0199 -1.51685 72.5162 78.7958 -11.1558 83.4349 -10.9053 -37.4709 TIMING: 8000 CPU: 24.6373, 0.00752721/step Wall: 24.6373, 0.00752721/step, 1.02872 hours remaining, 203.929688 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: 8000 700.7908 2026.0941 1998.0455 114.7848 -205765.5768 17526.1120 119.0571 0.0000 34620.2718 -148660.4207 302.3474 -183280.6926 -148559.8255 300.1415 -113.7458 -78.5140 556362.9822 20.9391 20.9028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 PRESSURE: 8040 -138.238 -196.171 13.0795 -106.669 -76.8711 -43.4414 101.988 -161.357 -167.53 GPRESSURE: 8040 -92.3949 -128.69 31.8169 -73.392 -116.871 -7.95373 42.0851 -120.931 -72.1154 PRESSAVG: 8040 85.998 -5.06216 -0.0152612 108.838 -26.4603 157.578 88.2682 48.2988 -127.699 GPRESSAVG: 8040 85.2455 -1.97146 -3.59497 102.516 -27.2599 153.276 83.5662 35.9324 -126.664 TIMING: 8040 CPU: 24.7796, 0.00355744/step Wall: 24.7796, 0.00355744/step, 0.486143 hours remaining, 203.929688 MB of memory in use. ENERGY: 8040 734.4744 2054.0604 1977.2079 111.3690 -205415.0857 17449.2612 111.6166 0.0000 34439.3803 -148537.7159 300.7677 -182977.0962 -148442.4417 300.4281 -127.5465 -93.7937 557037.0910 -22.7206 -22.8928 PRESSURE: 8080 -96.1224 -59.0349 -127.336 -68.8287 -166.675 212.415 -128.401 47.8383 60.2128 GPRESSURE: 8080 -70.1436 -37.1952 -85.0441 -65.3071 -101.404 181.882 -165.503 -14.1162 76.4365 PRESSAVG: 8080 -29.6129 -73.4938 -151.713 -49.5643 -55.9302 148.138 -106.878 14.0371 37.1181 GPRESSAVG: 8080 -31.464 -90.0841 -158.4 -53.1231 -52.0489 156.415 -99.8095 16.0987 34.8838 TIMING: 8080 CPU: 24.8964, 0.0029206/step Wall: 24.8964, 0.0029206/step, 0.399084 hours remaining, 203.929688 MB of memory in use. ENERGY: 8080 709.6075 2053.3504 1965.1873 111.3845 -205680.9548 17736.3398 122.6317 0.0000 34438.7039 -148543.7496 300.7618 -182982.4535 -148433.7011 300.9525 -67.5283 -31.7035 556585.0587 -16.1417 -16.2097 PRESSURE: 8120 143.296 165.131 9.17769 149.478 200.53 46.429 -9.87443 -70.2751 -31.5489 GPRESSURE: 8120 209.708 104.289 30.2559 292.732 193.254 54.2883 -39.2691 -61.296 28.8264 PRESSAVG: 8120 -2.35492 42.3889 73.473 28.2878 84.481 128.809 52.2095 -22.2705 -64.8888 GPRESSAVG: 8120 -0.736694 42.9479 85.1929 43.1916 81.2303 137.074 53.6548 -30.6598 -63.4768 TIMING: 8120 CPU: 25.0116, 0.00288079/step Wall: 25.0116, 0.00288079/step, 0.393612 hours remaining, 203.929688 MB of memory in use. ENERGY: 8120 708.7964 2074.3580 1960.5591 116.9043 -205830.3077 17842.9556 121.4739 0.0000 34397.4921 -148607.7683 300.4019 -183005.2605 -148511.8218 300.5876 104.0925 143.9294 555650.3030 5.7458 5.6723 PRESSURE: 8160 -100.251 87.8752 -51.5959 55.8423 -56.3731 72.6251 -131.132 -35.6148 50.4965 GPRESSURE: 8160 -64.5202 149.484 -0.802558 -15.0138 -34.4111 157.756 -205.285 -20.6874 97.2008 PRESSAVG: 8160 19.2349 76.6347 -53.7055 59.9578 -0.634172 24.9982 -94.3613 -73.4416 -94.7529 GPRESSAVG: 8160 23.3419 78.651 -54.3056 57.1292 -0.829479 21.3756 -90.8107 -70.6927 -97.4334 TIMING: 8160 CPU: 25.1291, 0.00293684/step Wall: 25.1291, 0.00293684/step, 0.401238 hours remaining, 203.929688 MB of memory in use. ENERGY: 8160 735.6487 2014.9112 1980.6465 115.0237 -205318.2719 17512.1094 109.7249 0.0000 34184.2075 -148666.0000 298.5392 -182850.2075 -148571.5849 299.1303 -35.3759 -0.5768 557121.2060 -25.3841 -24.9737 PRESSURE: 8200 43.2542 117.877 112.094 8.37257 105.454 31.5217 31.6962 -29.8915 -29.1499 GPRESSURE: 8200 106.234 132.537 83.3009 -0.108354 133.396 40.7085 48.7573 -59.8479 -23.294 PRESSAVG: 8200 -13.0212 99.5427 45.2783 24.725 -48.0652 59.8449 -53.661 -32.7392 40.8387 GPRESSAVG: 8200 -18.3637 103.548 34.093 21.466 -45.4772 54.2672 -59.9862 -27.1459 42.4422 TIMING: 8200 CPU: 25.2455, 0.00290876/step Wall: 25.2455, 0.00290876/step, 0.397369 hours remaining, 203.929688 MB of memory in use. ENERGY: 8200 726.4404 2089.3890 1966.7135 115.0037 -205541.5163 17734.0728 107.0027 0.0000 34128.6250 -148674.2691 298.0538 -182802.8941 -148576.3139 299.7183 39.8526 72.1121 557374.7739 -6.7492 -7.1329 PRESSURE: 8240 31.3587 140.948 46.0486 76.1938 268.39 44.1411 121.617 62.4125 158.202 GPRESSURE: 8240 116.32 173.532 48.1242 8.37958 277.828 42.3022 116.269 1.39411 155.873 PRESSAVG: 8240 -10.3476 126.886 85.3035 29.6065 -48.7182 4.71535 88.3156 -7.48145 189.134 GPRESSAVG: 8240 -7.83497 129.76 89.3901 28.876 -50.0499 2.38429 98.8797 -9.67257 188.527 TIMING: 8240 CPU: 25.3624, 0.00292305/step Wall: 25.3624, 0.00292304/step, 0.399288 hours remaining, 203.929688 MB of memory in use. ENERGY: 8240 704.3411 2102.3334 1972.3352 98.4113 -205633.4669 17731.6998 118.7387 0.0000 34192.3370 -148713.2703 298.6102 -182905.6073 -148620.3444 299.3722 152.6501 183.3405 556810.6497 43.3562 43.5472 PRESSURE: 8280 101.977 76.0291 13.7209 46.9485 -83.7659 -92.2714 135.284 -132.481 -111.683 GPRESSURE: 8280 101.199 91.956 -18.4842 -21.2124 -97.0569 -49.3963 102.537 -119.213 -4.16464 PRESSAVG: 8280 24.3192 34.9017 -55.1898 -12.7324 37.3879 -33.4543 59.2817 -33.7538 -42.6022 GPRESSAVG: 8280 25.572 38.418 -54.6984 -14.7593 30.84 -21.4812 50.5224 -29.6984 -37.8488 TIMING: 8280 CPU: 25.4806, 0.00295439/step Wall: 25.4806, 0.00295439/step, 0.403537 hours remaining, 203.929688 MB of memory in use. ENERGY: 8280 715.5830 2067.6834 1989.1948 119.3380 -206013.8632 17850.9932 123.4467 0.0000 34425.9864 -148721.6377 300.6507 -183147.6241 -148632.7153 299.2495 -31.1571 -0.0076 557125.1809 6.3683 6.1877 LDB: ============= START OF LOAD BALANCING ============== 28.8902 LDB: ============== END OF LOAD BALANCING =============== 28.8904 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28.8919 PRESSURE: 8320 -32.4514 -152.172 90.9275 -151.786 -75.577 -85.4763 200.79 -108.953 -65.3946 GPRESSURE: 8320 -6.10356 -124.311 84.7404 -126.764 11.3503 -75.9696 226.586 -97.1153 -69.3354 PRESSAVG: 8320 126.81 -52.089 -43.6298 -59.7328 -50.1789 -84.5526 71.0038 -103.065 -226.56 GPRESSAVG: 8320 123.176 -70.3063 -42.35 -51.441 -44.1043 -90.285 70.5198 -100.403 -227.791 TIMING: 8320 CPU: 25.5992, 0.00296709/step Wall: 25.5992, 0.00296709/step, 0.405239 hours remaining, 203.281250 MB of memory in use. ENERGY: 8320 761.4476 2016.5276 1987.5694 118.6036 -205927.9141 17880.2105 133.8041 0.0000 34363.5743 -148666.1769 300.1056 -183029.7512 -148563.5012 300.5578 -57.8077 -21.3629 558026.6878 -49.9760 -49.5732 PRESSURE: 8360 -117.703 18.2537 -23.164 32.1096 12.0238 37.4997 4.64492 67.552 -80.997 GPRESSURE: 8360 -38.2161 56.19 12.9393 18.3569 -1.83154 50.2544 -64.538 64.668 -52.1825 PRESSAVG: 8360 -57.1107 -1.61316 46.3485 9.00662 -42.507 -29.8833 116.23 -37.582 -7.44721 GPRESSAVG: 8360 -55.1492 8.6653 55.6981 7.40673 -46.4527 -37.2308 118.322 -42.6792 -5.53372 TIMING: 8360 CPU: 25.7159, 0.00291543/step Wall: 25.7159, 0.00291543/step, 0.39815 hours remaining, 203.281250 MB of memory in use. ENERGY: 8360 705.4580 2022.4936 1996.1592 113.4558 -205794.7599 17675.2144 120.2824 0.0000 34333.8297 -148827.8668 299.8459 -183161.6965 -148723.4315 299.7228 -62.2254 -30.7434 558035.0692 -35.6883 -35.7119 LDB: ============= START OF LOAD BALANCING ============== 29.1827 LDB: Largest compute 4820 load 0.028521 is 24.5% of average load 0.116204 LDB: Average compute 0.001706 is 1.5% of average load 0.116204 LDB: TIME 29.185 LOAD: AVG 0.116204 MAX 0.159631 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.281 MB LDB: TIME 29.1853 LOAD: AVG 0.116204 MAX 0.159631 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.281 MB LDB: TIME 29.1854 LOAD: AVG 0.116204 MAX 0.159631 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 29.1871 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29.1911 PRESSURE: 8400 -154.674 -89.3859 -169.748 -77.6188 -249.343 -66.059 -162.793 9.17014 40.4489 GPRESSURE: 8400 -157.563 -126.666 -201.84 -214.776 -180.035 -88.7929 -89.618 -65.1301 75.1151 PRESSAVG: 8400 25.2331 -131.306 -5.07619 -121.72 -4.70699 31.5501 -6.64812 76.9776 -25.2379 GPRESSAVG: 8400 19.2926 -140.01 -10.022 -123.153 0.38893 28.4467 -9.41499 80.8613 -23.7117 TIMING: 8400 CPU: 25.8401, 0.00310589/step Wall: 25.8401, 0.00310589/step, 0.424127 hours remaining, 202.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8400 699.8229 2077.2007 1954.2104 118.0561 -205936.7898 17631.6913 110.5650 0.0000 34468.0123 -148877.2311 301.0177 -183345.2434 -148776.8069 300.2960 -121.1893 -87.4942 557363.3367 -1.5706 -1.3434 PRESSURE: 8440 28.3787 -74.5366 25.385 -94.0553 -223.421 7.08551 -17.5107 62.2931 51.1349 GPRESSURE: 8440 64.2301 -46.513 -0.406644 -110.357 -151.837 -15.7261 1.08609 39.0769 58.2863 PRESSAVG: 8440 81.4704 -58.5071 -47.9403 -66.3425 -100.658 36.1706 -43.9398 109.491 21.2032 GPRESSAVG: 8440 80.4278 -56.6367 -44.4685 -70.6769 -102.315 28.8359 -50.1058 127.879 24.0406 TIMING: 8440 CPU: 25.9561, 0.00290043/step Wall: 25.9561, 0.00290043/step, 0.396038 hours remaining, 202.445312 MB of memory in use. ENERGY: 8440 724.6267 2091.3959 1968.4175 115.8227 -205813.1388 17794.8239 126.8018 0.0000 34121.3453 -148869.9051 297.9902 -182991.2504 -148773.6157 300.6142 -47.9690 -9.7735 557666.5159 0.6719 0.7177 PRESSURE: 8480 -118.031 109.554 184.519 88.4587 8.12951 111.324 16.1763 117.57 -247.031 GPRESSURE: 8480 -76.6012 47.2339 172.879 146.836 88.3899 84.1699 1.09032 101.168 -251.388 PRESSAVG: 8480 20.876 -58.2404 41.2209 -75.1272 -5.49431 -60.7399 -59.6148 -34.918 -103.754 GPRESSAVG: 8480 23.004 -53.0201 38.2932 -71.1687 0.635519 -44.4749 -52.5007 -49.2951 -112.807 TIMING: 8480 CPU: 26.0726, 0.00291285/step Wall: 26.0726, 0.00291285/step, 0.3977 hours remaining, 202.445312 MB of memory in use. ENERGY: 8480 746.7898 2039.7893 1975.8472 106.0543 -205815.5794 17611.7016 129.0883 0.0000 34296.5931 -148909.7156 299.5207 -183206.3087 -148819.9025 298.7592 -118.9776 -79.8663 558019.7020 -29.4573 -29.7225 PRESSURE: 8520 36.6518 -41.3445 -4.77749 -68.6537 -355.171 190.822 -173.182 167.014 175.295 GPRESSURE: 8520 77.4085 -20.9687 -49.5566 -114.967 -318.986 237.556 -123.988 241.698 198.48 PRESSAVG: 8520 10.8732 -31.7456 116.904 -48.6042 72.9553 125.012 -64.7405 124.963 -70.4185 GPRESSAVG: 8520 7.0301 -32.1241 112.236 -44.3619 72.6472 118.134 -68.4652 124.814 -68.3012 TIMING: 8520 CPU: 26.1896, 0.00292548/step Wall: 26.1896, 0.00292548/step, 0.399394 hours remaining, 202.511719 MB of memory in use. ENERGY: 8520 721.7964 2068.0815 2003.4550 111.3907 -206183.5013 17860.4558 123.0671 0.0000 34370.8663 -148924.3885 300.1693 -183295.2548 -148828.0210 299.5387 -47.7414 -14.3658 557676.9765 4.4700 3.7921 PRESSURE: 8560 166.442 -9.70057 22.8873 -35.4943 -67.2167 124.457 -46.8184 34.124 -124.538 GPRESSURE: 8560 164.153 -33.1991 37.8444 -62.6833 -19.6823 227.821 -91.9191 -14.0015 -61.5362 PRESSAVG: 8560 57.7703 6.40775 57.7086 -24.7911 -15.4643 104.336 -65.1347 50.6598 -115.718 GPRESSAVG: 8560 60.4784 6.56564 59.7287 -31.5813 -20.3936 101.334 -68.6564 59.2091 -114.827 TIMING: 8560 CPU: 26.3059, 0.00290683/step Wall: 26.3059, 0.00290683/step, 0.396814 hours remaining, 202.511719 MB of memory in use. ENERGY: 8560 710.7473 2026.6997 1989.0777 112.8499 -205866.5130 17749.7105 115.3792 0.0000 34245.9881 -148916.0606 299.0787 -183162.0488 -148818.9843 299.9970 -8.4375 27.6448 557374.3631 -24.4706 -24.9142 PRESSURE: 8600 -19.7932 -59.2649 27.1997 -55.5443 -20.3092 85.784 -32.587 -12.8897 -85.7848 GPRESSURE: 8600 7.68756 -98.7865 -14.9004 -6.16727 -20.1378 14.8985 -22.4907 40.4109 0.275005 PRESSAVG: 8600 39.5536 -38.6682 62.7007 -50.6322 84.748 139.445 -4.61818 28.7071 -83.9156 GPRESSAVG: 8600 40.2846 -36.1088 57.005 -55.2201 81.8539 147.406 4.67677 18.9986 -82.0857 TIMING: 8600 CPU: 26.4221, 0.00290356/step Wall: 26.4221, 0.00290357/step, 0.396337 hours remaining, 202.511719 MB of memory in use. ENERGY: 8600 731.7381 2013.3175 1987.7438 116.0651 -205929.4416 17721.7475 115.5355 0.0000 34323.8661 -148919.4280 299.7589 -183243.2941 -148819.3775 299.7257 -41.9624 -4.0584 557757.1969 13.4620 13.3509 PRESSURE: 8640 -210.253 59.6996 25.3997 61.0253 262.112 43.4595 -5.84008 7.66447 164.288 GPRESSURE: 8640 -156.468 198.748 -33.1849 -57.3972 273.232 52.9362 -45.4654 33.2836 203.996 PRESSAVG: 8640 11.4425 19.5016 -4.05906 13.666 70.3015 -40.9694 -41.8776 -104.709 29.0894 GPRESSAVG: 8640 9.5406 24.3198 11.7489 17.5675 74.5395 -28.16 -55.7222 -114.235 26.8103 TIMING: 8640 CPU: 26.539, 0.0029238/step Wall: 26.539, 0.00292379/step, 0.399065 hours remaining, 202.511719 MB of memory in use. ENERGY: 8640 757.9725 2056.1105 1966.6924 137.6638 -206277.8679 18069.7715 116.4863 0.0000 34247.9938 -148925.1771 299.0962 -183173.1709 -148826.1294 299.9946 72.0493 106.9202 557672.3281 36.9445 36.9635 PRESSURE: 8680 238.217 -4.5714 0.776104 23.4517 -197.815 -125.172 -2.12656 -58.9778 -15.2125 GPRESSURE: 8680 288.674 -53.5036 -47.9084 18.8204 -183.435 -203.111 -64.7398 1.49622 33.0276 PRESSAVG: 8680 20.5615 75.2502 -25.8836 94.7895 -44.7677 6.06278 -33.4477 13.3853 -27.5164 GPRESSAVG: 8680 24.8384 72.2859 -40.1112 90.0042 -50.6755 -1.85571 -27.2641 21.1974 -27.3162 TIMING: 8680 CPU: 26.6555, 0.00291275/step Wall: 26.6555, 0.00291275/step, 0.397526 hours remaining, 202.511719 MB of memory in use. ENERGY: 8680 719.1665 2058.6785 1992.2801 117.5703 -206134.3411 17886.4219 120.5470 0.0000 34316.7919 -148922.8850 299.6971 -183239.6769 -148820.5593 299.0000 8.3966 46.0888 558335.0117 -17.2409 -17.7178 PRESSURE: 8720 67.1594 17.9233 50.2608 96.0319 -67.3126 202.296 55.9637 234.309 310.896 GPRESSURE: 8720 101.246 -26.1792 73.9326 57.6133 -37.3623 165.42 64.8115 254.955 340.633 PRESSAVG: 8720 30.0928 -78.5655 67.594 -21.2289 -8.30724 -57.5117 47.7614 -3.6455 5.84989 GPRESSAVG: 8720 26.546 -74.473 66.5884 -19.7701 -7.53549 -66.5555 48.8885 -3.18882 9.11714 TIMING: 8720 CPU: 26.7721, 0.00291529/step Wall: 26.7721, 0.00291529/step, 0.397839 hours remaining, 202.511719 MB of memory in use. ENERGY: 8720 743.3433 2102.3658 1986.4509 120.4535 -206189.6125 17905.8569 121.8520 0.0000 34254.8528 -148954.4372 299.1561 -183209.2901 -148854.1935 298.9150 103.5810 134.8388 557275.7859 9.2118 9.3759 PRESSURE: 8760 -194.068 75.9895 -143.422 175.963 294.898 -14.1088 -50.0629 64.2666 -26.6241 GPRESSURE: 8760 -137.567 62.119 -186.413 126.994 232.039 -89.4801 32.293 69.9285 76.5548 PRESSAVG: 8760 -16.0078 70.3924 -2.52977 160.819 -8.42696 93.3299 40.4465 140.844 93.6026 GPRESSAVG: 8760 -15.8687 60.7297 6.28821 166.804 -3.74109 98.9211 43.7601 126.76 88.5664 TIMING: 8760 CPU: 26.888, 0.00289727/step Wall: 26.888, 0.00289727/step, 0.395348 hours remaining, 202.511719 MB of memory in use. ENERGY: 8760 727.4259 2128.1577 1978.4681 110.3529 -205896.2974 17646.6264 127.5839 0.0000 34298.1326 -148879.5499 299.5341 -183177.6825 -148781.6238 299.2428 24.7351 57.0092 557484.7586 23.0559 22.9855 PRESSURE: 8800 -62.1304 67.6967 -268.366 128.959 -1.83344 55.8464 -154.715 173.842 -5.69776 GPRESSURE: 8800 -56.7316 16.9395 -204.678 171.612 38.3571 88.2865 -207.91 121.492 37.5835 PRESSAVG: 8800 -34.6075 -17.349 -88.0527 61.2728 50.3466 -99.45 13.3187 2.26429 16.2164 GPRESSAVG: 8800 -28.134 -19.8982 -92.0582 51.9295 47.3468 -100.66 5.61906 28.7986 13.2011 TIMING: 8800 CPU: 27.0045, 0.00291185/step Wall: 27.0045, 0.00291185/step, 0.397306 hours remaining, 202.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8800 731.7826 2049.5116 1987.4795 108.7894 -205872.9844 17744.7725 126.9990 0.0000 34263.2908 -148860.3590 299.2298 -183123.6498 -148760.8356 299.2917 -23.2205 6.4030 557428.3976 10.6518 10.8047 PRESSURE: 8840 -61.3212 84.3786 -181.089 80.4369 -54.6781 -40.2619 -23.0613 -8.28304 -240.84 GPRESSURE: 8840 4.73109 80.7489 -181.05 0.582202 -17.462 38.4733 -7.28727 -97.9873 -246.157 PRESSAVG: 8840 8.23456 54.0181 -246.275 84.1157 112.87 -38.8517 -109.991 31.2564 -75.3394 GPRESSAVG: 8840 7.05631 56.9721 -235.614 86.1091 112.744 -24.0683 -112.468 14.107 -73.2563 TIMING: 8840 CPU: 27.1207, 0.00290615/step Wall: 27.1207, 0.00290615/step, 0.396495 hours remaining, 202.511719 MB of memory in use. ENERGY: 8840 721.5250 2037.7229 1981.2230 121.3299 -205751.4761 17595.4208 120.7947 0.0000 34270.6346 -148902.8251 299.2940 -183173.4597 -148805.1907 299.6282 -118.9465 -86.2961 558029.5161 15.2552 15.5148 PRESSURE: 8880 -28.4446 27.665 -25.5592 -48.7106 -384.012 -18.6956 -11.3277 -73.9703 -388.119 GPRESSURE: 8880 44.9217 7.82835 39.006 -64.824 -388.193 -67.1942 -112.068 -29.8499 -353.203 PRESSAVG: 8880 57.2948 -27.5741 -151.135 -60.1359 16.8058 -116.211 -51.4739 -125.569 -145.945 GPRESSAVG: 8880 56.1185 -25.7653 -162.173 -60.3598 17.3857 -130.978 -40.0802 -115.181 -144.268 TIMING: 8880 CPU: 27.2364, 0.00289128/step Wall: 27.2364, 0.00289128/step, 0.394434 hours remaining, 202.511719 MB of memory in use. ENERGY: 8880 726.2725 2132.7107 1977.6635 118.3904 -205971.3568 17583.0131 119.3087 0.0000 34422.3471 -148891.6508 300.6189 -183313.9979 -148794.1610 299.6160 -266.8586 -232.1583 558269.1054 -23.9482 -23.5879 PRESSURE: 8920 -66.1783 67.755 -162.994 -41.7341 157.899 10.7822 -172.678 -23.0961 1.11964 GPRESSURE: 8920 17.6203 97.2958 -136.281 28.5595 128.909 88.8619 -175.266 -77.3181 46.7548 PRESSAVG: 8920 98.0388 106.082 -87.7492 12.1962 -22.4905 -38.5062 -92.6187 -77.2195 31.2576 GPRESSAVG: 8920 99.102 109.571 -78.8862 9.39058 -24.6205 -42.8364 -101.312 -86.5619 32.1454 TIMING: 8920 CPU: 27.3523, 0.00289655/step Wall: 27.3523, 0.00289655/step, 0.395121 hours remaining, 202.511719 MB of memory in use. ENERGY: 8920 742.3367 2049.6816 1982.9804 115.8446 -206448.1819 18021.7488 115.3515 0.0000 34518.5509 -148901.6873 301.4591 -183420.2383 -148807.5737 300.0254 30.9468 64.4280 556427.3757 35.6020 35.5423 PRESSURE: 8960 17.0687 135.712 175.132 36.2576 -61.2194 -10.2989 156.044 -72.1417 -29.7998 GPRESSURE: 8960 62.2584 227.386 147.936 -43.1483 -47.0039 11.9615 133.157 -1.65894 14.3111 PRESSAVG: 8960 12.3596 101.042 25.9302 -15.2598 -80.0717 4.9812 23.205 -57.5421 46.8288 GPRESSAVG: 8960 12.4045 98.8655 26.9596 -7.88597 -78.9704 8.70483 26.1559 -60.9849 45.9126 TIMING: 8960 CPU: 27.4679, 0.00289164/step Wall: 27.4679, 0.00289164/step, 0.394419 hours remaining, 202.511719 MB of memory in use. ENERGY: 8960 746.4461 2052.2007 1966.4139 121.5888 -206016.6035 17698.3808 119.7476 0.0000 34403.9675 -148907.8581 300.4584 -183311.8256 -148812.6460 300.2580 -24.6502 9.8552 556385.6462 -6.9611 -6.8844 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES The last position output (seq=9000) takes 0.072 seconds, 202.512 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9000 171.675 9.96557 -86.3945 -57.4038 178.928 187.927 -164.999 18.8731 86.0259 GPRESSURE: 9000 164.241 76.7631 -69.0461 -75.3077 220.94 221.576 -114.981 17.0689 146.143 PRESSAVG: 9000 193.138 47.3281 31.2936 -40.0016 -103.011 12.4635 -12.1753 -98.8252 0.416191 GPRESSAVG: 9000 195.909 49.802 32.3653 -43.5195 -99.7764 11.5343 -10.9232 -94.1716 -4.90393 TIMING: 9000 CPU: 27.7133, 0.00613385/step Wall: 27.7133, 0.00613385/step, 0.836589 hours remaining, 202.511719 MB of memory in use. ENERGY: 9000 744.4316 2041.2036 1961.6187 123.2983 -205780.0209 17738.9807 127.1302 0.0000 34237.8273 -148805.5305 299.0075 -183043.3578 -148705.1664 300.0801 145.5432 177.1082 556729.9726 30.1810 30.4097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 PRESSURE: 9040 -93.7683 279.416 -15.1403 263.569 -171.705 107.544 -55.2347 -90.2055 8.54361 GPRESSURE: 9040 -27.7521 427.893 -66.0482 235.759 -134.673 15.6766 -79.3297 -16.4732 9.5169 PRESSAVG: 9040 155.075 169.181 1.14621 131.397 114.343 100.202 -64.0382 -95.7374 -61.8681 GPRESSAVG: 9040 145.38 172.785 -11.7476 132.674 113.868 104.145 -57.2711 -96.1144 -52.1322 TIMING: 9040 CPU: 27.8845, 0.00428058/step Wall: 27.8845, 0.00428058/step, 0.583776 hours remaining, 202.511719 MB of memory in use. ENERGY: 9040 765.2320 2078.4494 1939.3222 114.3860 -205897.9457 17752.2827 128.4534 0.0000 34384.0896 -148735.7303 300.2848 -183119.8199 -148637.2832 300.4090 -85.6431 -50.9694 557195.4330 69.1834 69.0384 PRESSURE: 9080 -152.371 248.312 164.043 253.128 114.888 54.3541 80.8604 -49.7835 -220.832 GPRESSURE: 9080 -151.575 292.044 210.65 232.085 130.923 -3.71829 46.0925 -53.5505 -129.411 PRESSAVG: 9080 4.4282 185.199 117.909 176.545 93.9177 98.9338 66.1448 -54.8197 -158.751 GPRESSAVG: 9080 6.78322 177.923 125.721 180.684 93.565 109.141 64.4681 -63.1736 -159.615 TIMING: 9080 CPU: 28.0004, 0.00289692/step Wall: 28.0004, 0.00289692/step, 0.395043 hours remaining, 202.511719 MB of memory in use. ENERGY: 9080 726.3346 2083.3668 1955.9710 102.3298 -205655.3598 17629.2593 125.0353 0.0000 34271.4210 -148761.6420 299.3008 -183033.0630 -148663.9001 299.5439 -86.1049 -50.0212 558606.2457 -20.1350 -19.7556 PRESSURE: 9120 21.2758 -28.7239 152.678 -33.5059 161.05 168.881 94.7839 120.119 -300.074 GPRESSURE: 9120 75.2966 -52.0286 102.946 -83.2964 171.748 224.524 156.629 52.5405 -252.577 PRESSAVG: 9120 33.4634 57.7893 131.552 53.0152 79.7007 107.035 59.3471 18.9965 -27.4672 GPRESSAVG: 9120 34.5239 69.39 126.04 31.2828 79.4903 101.822 56.4404 28.642 -29.3913 TIMING: 9120 CPU: 28.1167, 0.00290742/step Wall: 28.1167, 0.00290742/step, 0.396442 hours remaining, 202.511719 MB of memory in use. ENERGY: 9120 701.6506 2061.8153 1944.6889 125.1342 -206007.1198 17912.6300 126.2015 0.0000 34305.2470 -148829.7524 299.5963 -183134.9994 -148731.7218 299.5878 -39.2495 -1.8440 557302.3634 28.5656 28.2076 PRESSURE: 9160 -155.842 125.577 47.5073 145.315 -203.094 39.8912 63.0789 114.693 -455.569 GPRESSURE: 9160 -174.46 118.138 103.355 129.288 -82.4191 -43.654 28.9355 118.704 -455.833 PRESSAVG: 9160 -67.1415 65.7346 67.4361 82.7863 -30.5113 21.284 29.0002 34.6986 -103.901 GPRESSAVG: 9160 -69.8018 43.6636 61.4485 97.7421 -17.954 18.7774 33.366 41.213 -113.759 TIMING: 9160 CPU: 28.2338, 0.00292722/step Wall: 28.2338, 0.00292722/step, 0.39911 hours remaining, 202.511719 MB of memory in use. ENERGY: 9160 753.8744 2044.7140 1968.6784 105.9981 -205688.5723 17619.6040 124.8492 0.0000 34326.2734 -148744.5809 299.7799 -183070.8543 -148652.2557 299.9881 -271.5019 -237.5706 557406.9562 -67.1847 -67.1716 PRESSURE: 9200 60.168 -45.1305 -18.2417 -6.29471 -17.2252 -159.36 66.7292 -40.9876 99.1016 GPRESSURE: 9200 70.8219 -24.1023 -17.587 -114.746 30.5941 -173.837 117.408 -9.34147 135.895 PRESSAVG: 9200 -1.63364 143.369 -53.3847 161.229 35.6017 -72.9033 19.3819 27.1664 33.2784 GPRESSAVG: 9200 3.26893 150.62 -47.7256 161.717 22.234 -70.1487 14.0921 21.2887 41.1096 TIMING: 9200 CPU: 28.3507, 0.00292479/step Wall: 28.3507, 0.00292479/step, 0.398746 hours remaining, 202.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9200 770.6079 2063.1189 1973.5386 120.8354 -205984.0716 17887.1804 130.9860 0.0000 34292.9675 -148744.8369 299.4890 -183037.8043 -148655.6225 300.9607 47.3481 79.1038 555608.3112 22.4155 22.2042 PRESSURE: 9240 -1.17245 -69.3708 -19.2226 -14.2721 -368.755 2.52989 10.0956 155.713 -164.919 GPRESSURE: 9240 72.2379 -62.2237 -7.19784 -22.4532 -315.322 0.209726 68.9548 138.146 -198.724 PRESSAVG: 9240 -11.414 -81.7055 -75.4533 -11.4852 -93.9077 -61.0996 -3.06463 83.0385 59.8264 GPRESSAVG: 9240 -14.8776 -79.0577 -76.2259 -7.81225 -90.6684 -69.0379 -3.97489 83.7286 60.1264 TIMING: 9240 CPU: 28.4679, 0.00292836/step Wall: 28.4679, 0.00292836/step, 0.399201 hours remaining, 202.511719 MB of memory in use. ENERGY: 9240 728.5636 2050.3945 1958.3647 122.1117 -205502.6479 17419.8984 123.5777 0.0000 34355.6200 -148744.1172 300.0362 -183099.7372 -148640.3060 300.4820 -178.2821 -147.2692 557434.3054 -15.1651 -15.1399 PRESSURE: 9280 319.873 -66.8668 58.6999 -23.2256 -236.722 -134.197 34.5297 26.2849 251.415 GPRESSURE: 9280 353.545 -130.576 32.6277 32.535 -202.417 -182.11 36.525 95.0845 282.593 PRESSAVG: 9280 158.781 -65.4352 -10.8337 -27.5934 -160.333 -104.834 -19.9274 53.3629 57.3473 GPRESSAVG: 9280 159.472 -72.2268 -15.1281 -22.9553 -160.815 -100.004 -13.2817 56.5568 57.6848 TIMING: 9280 CPU: 28.5869, 0.00297575/step Wall: 28.5869, 0.00297575/step, 0.405628 hours remaining, 202.511719 MB of memory in use. ENERGY: 9280 718.6574 2091.4863 1982.0467 121.8560 -205806.7733 17917.9988 115.0135 0.0000 34142.9153 -148716.7992 298.1786 -182859.7146 -148623.4063 299.5610 111.5219 144.5739 557637.3233 18.5985 18.7806 PRESSURE: 9320 -50.6497 125.698 207.284 144.955 76.8602 1.90071 118.361 103.343 -97.4549 GPRESSURE: 9320 17.849 142.775 262.553 213.909 100.145 -10.6287 74.997 73.5217 -99.1014 PRESSAVG: 9320 -15.4591 62.2882 225.542 97.9412 -48.1872 -34.1748 157.497 102.832 -27.965 GPRESSAVG: 9320 -15.7546 74.8227 237.95 91.0343 -51.033 -31.4893 153.168 97.9257 -23.7399 TIMING: 9320 CPU: 28.7047, 0.00294521/step Wall: 28.7047, 0.00294521/step, 0.401432 hours remaining, 202.511719 MB of memory in use. ENERGY: 9320 720.1337 2104.0835 1986.3525 111.9657 -205641.2351 17578.4342 114.3672 0.0000 34360.3685 -148665.5297 300.0776 -183025.8981 -148564.3240 299.3359 -23.7481 6.2976 558145.8093 -30.5371 -30.1759 PRESSURE: 9360 -102.447 301.203 -2.30994 249.487 -85.9323 -13.865 -76.3688 -117.267 68.9984 GPRESSURE: 9360 -21.0244 408.492 9.57903 150.317 -72.8703 14.7574 -137.015 -139.82 53.3031 PRESSAVG: 9360 -74.7726 121.425 71.7304 113.958 41.1863 17.5818 -14.7486 21.1062 55.321 GPRESSAVG: 9360 -74.4413 114.573 76.3049 124.636 42.3814 17.2587 -19.358 20.0874 54.6616 TIMING: 9360 CPU: 28.8208, 0.00290265/step Wall: 28.8208, 0.00290264/step, 0.395598 hours remaining, 202.511719 MB of memory in use. ENERGY: 9360 739.9043 2118.5106 1977.4818 110.1570 -205869.5536 17719.7731 114.3410 0.0000 34482.7964 -148606.5893 301.1468 -183089.3857 -148511.5780 300.7001 -39.7936 -13.5305 558368.1669 7.2449 7.5339 PRESSURE: 9400 -182.176 -67.8129 -40.6274 -214.281 -37.0343 45.8074 -162.297 -127.27 -318.479 GPRESSURE: 9400 -113.23 7.87247 -59.3195 -288.751 -36.3056 47.5484 -52.567 -129.523 -289.759 PRESSAVG: 9400 89.6283 66.5009 81.2978 -34.6143 58.7614 -12.4489 -10.5789 -175.714 -46.6467 GPRESSAVG: 9400 95.4889 72.8922 81.5399 -41.546 56.4255 -5.97661 -13.9915 -187.959 -50.7541 TIMING: 9400 CPU: 28.937, 0.00290423/step Wall: 28.937, 0.00290424/step, 0.395783 hours remaining, 202.511719 MB of memory in use. ENERGY: 9400 759.7708 2047.3403 1975.4802 110.2541 -205412.9178 17476.2112 124.0991 0.0000 34214.6714 -148705.0907 298.8052 -182919.7621 -148606.3482 299.8610 -179.2299 -146.4316 558499.6558 33.9144 33.7201 PRESSURE: 9440 2.15994 165.159 132.479 -32.202 87.1443 101.955 61.1177 30.4518 -324.536 GPRESSURE: 9440 -1.78493 141.353 91.1151 -33.6531 141.044 95.0364 80.5331 101.632 -283.279 PRESSAVG: 9440 -71.1954 152.905 51.5541 -31.2239 207.764 16.2424 -57.1324 -106.782 -246.031 GPRESSAVG: 9440 -79.62 148.662 45.0117 -28.7959 210.713 8.82818 -37.7827 -96.7405 -239.419 TIMING: 9440 CPU: 29.0551, 0.00295236/step Wall: 29.0551, 0.00295236/step, 0.402308 hours remaining, 202.511719 MB of memory in use. ENERGY: 9440 773.7928 2051.5475 1961.4150 118.8253 -205717.0792 17748.3674 127.4652 0.0000 34138.9484 -148796.7176 298.1439 -182935.6660 -148701.6099 299.2804 -78.4105 -48.0066 558068.6706 -36.4876 -36.1084 PRESSURE: 9480 -279.639 24.1087 -84.9617 -99.6919 -102.286 153.754 -137.265 110.269 -333.503 GPRESSURE: 9480 -261.186 -20.8771 -102.714 -0.934872 -99.6117 121.326 -61.0119 120.367 -242.087 PRESSAVG: 9480 -75.9731 178.453 32.0237 7.31997 69.3283 14.8068 -19.6045 -38.8768 -96.2584 GPRESSAVG: 9480 -81.3261 183.635 37.7798 0.448053 75.3258 20.5077 -27.577 -44.3917 -97.5555 TIMING: 9480 CPU: 29.171, 0.00289688/step Wall: 29.171, 0.00289689/step, 0.394717 hours remaining, 202.511719 MB of memory in use. ENERGY: 9480 730.7023 1987.9338 1990.8947 109.1340 -205700.0606 17462.3919 127.4630 0.0000 34441.0662 -148850.4747 300.7824 -183291.5409 -148750.5873 300.0605 -238.4761 -200.9616 557535.4593 -34.3011 -34.5186 PRESSURE: 9520 -393.857 28.4765 84.9582 101.455 -340.894 -99.5834 6.94365 -20.8095 -408.91 GPRESSURE: 9520 -296.598 14.8968 52.2494 56.932 -348.617 -85.2488 51.9851 0.997294 -392.647 PRESSAVG: 9520 27.7062 -22.3006 88.3184 -44.1333 110.934 -39.8741 20.7094 -23.4491 -136.051 GPRESSAVG: 9520 33.5024 -26.5397 85.2298 -46.0814 106.273 -38.781 16.9813 -16.5735 -137.23 TIMING: 9520 CPU: 29.2879, 0.0029234/step Wall: 29.2879, 0.0029234/step, 0.398297 hours remaining, 202.511719 MB of memory in use. ENERGY: 9520 731.1534 2048.9866 1969.7664 101.8880 -205213.8114 17242.7433 129.6021 0.0000 34182.0294 -148807.6422 298.5202 -182989.6717 -148706.7156 300.6021 -381.2204 -345.9540 558495.3620 0.8630 0.8484 PRESSURE: 9560 -165.898 -105.879 -151.134 6.93771 -177.199 -173.849 -176.428 -60.0501 149.89 GPRESSURE: 9560 -137.3 -2.38167 -103.473 -33.4768 -91.731 -146.694 -198.473 22.9717 147.61 PRESSAVG: 9560 35.154 -46.6256 57.8763 49.6678 -123.262 -21.0186 2.68632 82.7712 153.79 GPRESSAVG: 9560 39.8487 -52.495 59.5013 64.4021 -127.472 -33.5636 2.3009 85.4287 152.869 TIMING: 9560 CPU: 29.4033, 0.00288511/step Wall: 29.4033, 0.00288511/step, 0.393048 hours remaining, 202.511719 MB of memory in use. ENERGY: 9560 750.6851 2088.2122 1990.1174 111.2463 -205920.2628 17874.6274 117.2519 0.0000 34263.7595 -148724.3629 299.2339 -182988.1224 -148628.3618 299.5354 -64.4022 -27.1403 557511.9970 21.8940 21.7488 PRESSURE: 9600 -111.634 9.26696 71.0419 132.618 -273.681 45.4458 65.3935 163.638 14.825 GPRESSURE: 9600 -75.6434 -8.66734 9.13888 141.338 -211.299 72.5925 25.9661 109.729 23.3918 PRESSAVG: 9600 9.7881 -22.1479 22.0359 112.83 -141.546 -50.3433 3.74551 71.8929 57.9914 GPRESSAVG: 9600 6.49637 -20.7621 13.1266 103.406 -136.562 -39.3725 5.23977 64.4992 57.0385 TIMING: 9600 CPU: 29.5196, 0.00290793/step Wall: 29.5196, 0.00290793/step, 0.396124 hours remaining, 202.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9600 762.0786 2028.3135 1975.1928 124.8349 -205965.1297 17745.0130 117.1110 0.0000 34470.9032 -148741.6827 301.0430 -183212.5858 -148637.4038 300.5268 -123.4968 -87.8502 557826.1380 -24.5887 -24.3423 PRESSURE: 9640 -51.6212 -236.179 30.7156 -155.387 74.8775 -50.6263 -13.8759 -16.7167 126.954 GPRESSURE: 9640 -23.9661 -195.457 -16.2126 -184.663 145.42 -129.475 -19.1309 41.9171 127.273 PRESSAVG: 9640 31.3793 -143.703 -76.502 -43.5034 -117.019 -110.595 -89.5759 -47.2757 -15.6018 GPRESSAVG: 9640 33.3847 -146.878 -71.6922 -37.9476 -123.229 -123.278 -94.0006 -40.4218 -11.6638 TIMING: 9640 CPU: 29.6366, 0.00292566/step Wall: 29.6366, 0.00292566/step, 0.398507 hours remaining, 202.511719 MB of memory in use. ENERGY: 9640 733.7367 2036.8329 1987.3218 112.2717 -206250.0307 17949.8489 115.7909 0.0000 34572.6426 -148741.5852 301.9315 -183314.2277 -148648.3777 300.5278 50.0701 82.9088 557595.9243 -33.7473 -33.8359 PRESSURE: 9680 196.256 -91.5859 11.0403 -63.7079 195.789 121.674 -19.4387 170.968 151.002 GPRESSURE: 9680 190.599 -124.618 55.6951 -73.8914 281.53 29.4798 -85.9944 219.322 188.079 PRESSAVG: 9680 71.1495 -67.8993 -79.4172 -18.287 -93.187 9.82277 -118.534 62.4776 -8.03189 GPRESSAVG: 9680 71.1323 -53.636 -83.7113 -23.1798 -91.5773 8.85227 -106.292 59.1111 -8.89105 TIMING: 9680 CPU: 29.7532, 0.00291332/step Wall: 29.7532, 0.00291332/step, 0.396794 hours remaining, 202.511719 MB of memory in use. ENERGY: 9680 698.9878 2038.0098 1987.0584 123.1139 -206066.8081 18115.2320 112.4807 0.0000 34248.9001 -148743.0253 299.1042 -182991.9254 -148639.3834 300.5646 181.0158 220.0695 557828.2030 -10.0231 -9.7787 PRESSURE: 9720 -108.425 -168.19 81.5759 -142.31 216.615 234.634 28.4974 215.539 -153.335 GPRESSURE: 9720 -16.0561 -142.64 73.406 -105.894 259.706 191.935 48.5709 236.725 -197.072 PRESSAVG: 9720 28.9704 -111.551 -59.5781 -83.3193 63.9776 76.6536 -99.5252 91.7891 -102.656 GPRESSAVG: 9720 28.1099 -123.655 -57.1681 -89.3901 64.6926 85.8922 -95.4004 86.9012 -102.796 TIMING: 9720 CPU: 29.8695, 0.00290895/step Wall: 29.8695, 0.00290895/step, 0.396167 hours remaining, 202.511719 MB of memory in use. ENERGY: 9720 725.4825 2066.7445 2002.6722 128.4175 -206086.6559 17775.7016 106.7279 0.0000 34555.3437 -148725.5659 301.7804 -183280.9096 -148631.0556 300.2093 -15.0483 15.5260 557749.5926 -3.2360 -3.3313 PRESSURE: 9760 -65.1965 53.1714 312.103 86.7392 -99.6711 33.6806 265.545 -21.6145 -312.858 GPRESSURE: 9760 -99.8676 43.9158 295.836 47.5938 -40.6767 4.99454 241.707 -25.3612 -235.736 PRESSAVG: 9760 -4.36103 -106.829 76.0216 -80.666 168.961 79.8941 20.2744 28.8691 -180.983 GPRESSAVG: 9760 -7.98568 -102.994 78.5892 -75.9266 172.048 67.2606 15.6951 46.4632 -181.214 TIMING: 9760 CPU: 29.9864, 0.00292065/step Wall: 29.9864, 0.00292065/step, 0.397727 hours remaining, 202.511719 MB of memory in use. ENERGY: 9760 729.7965 2032.8153 1971.5443 106.5046 -205699.5519 17634.3832 115.6321 0.0000 34264.0369 -148844.8390 299.2364 -183108.8759 -148751.1306 300.4639 -159.2420 -125.4267 558131.4153 -5.4610 -5.7173 PRESSURE: 9800 344.473 -194.289 168.057 -173.399 153.405 37.5035 40.8404 -56.8457 185.218 GPRESSURE: 9800 381.075 -142.855 165.974 -71.1188 247.699 48.0625 116.966 -64.2651 147.671 PRESSAVG: 9800 119.962 22.6767 129.064 52.4678 90.1314 9.71472 33.655 -55.0044 -98.0415 GPRESSAVG: 9800 123.553 16.1418 123.098 65.3637 87.0395 19.253 39.0065 -76.2078 -99.1985 TIMING: 9800 CPU: 30.1021, 0.00289284/step Wall: 30.1021, 0.00289285/step, 0.393909 hours remaining, 202.511719 MB of memory in use. ENERGY: 9800 691.5806 2049.0292 2017.0272 110.1848 -206436.5170 18157.9571 129.7110 0.0000 34485.8332 -148795.1937 301.1734 -183281.0270 -148693.5522 300.2552 227.6986 258.8153 557026.4545 37.3507 37.1313 PRESSURE: 9840 55.8167 192.577 140.029 176.732 -107.632 28.7425 97.2308 -46.3571 -81.3032 GPRESSURE: 9840 37.3464 80.4476 98.8033 138.649 -0.65391 91.8095 128.52 -54.4665 -72.1593 PRESSAVG: 9840 -56.0023 -16.2891 109.731 -15.7433 -24.8197 36.5765 37.9823 -55.7963 59.9929 GPRESSAVG: 9840 -57.7986 -15.7714 111.101 -27.5568 -24.4336 39.039 33.9359 -47.5286 61.4346 TIMING: 9840 CPU: 30.2172, 0.00287872/step Wall: 30.2172, 0.00287872/step, 0.391954 hours remaining, 202.511719 MB of memory in use. ENERGY: 9840 753.7061 2000.8376 2003.7931 116.8917 -206071.0989 17912.8303 132.5007 0.0000 34441.2806 -148709.2587 300.7843 -183150.5394 -148612.3409 300.3845 -44.3728 -11.8223 557267.7584 -6.9430 -6.9325 PRESSURE: 9880 77.7872 -41.6965 130.895 -62.8395 -79.1323 -24.3227 95.1362 -27.8794 118.008 GPRESSURE: 9880 49.4528 -50.4841 86.5061 -24.3292 -50.1265 65.586 131.84 -90.4226 207.261 PRESSAVG: 9880 136.759 13.0741 112.161 -8.73028 -91.643 33.9024 73.641 -7.23363 -33.2158 GPRESSAVG: 9880 139.47 10.8304 116.219 -7.90226 -92.6069 39.1404 71.8225 -13.6587 -34.7564 TIMING: 9880 CPU: 30.3333, 0.00290062/step Wall: 30.3333, 0.00290062/step, 0.394904 hours remaining, 202.511719 MB of memory in use. ENERGY: 9880 732.5421 1995.6151 1972.0756 100.0172 -206224.3444 17976.5841 123.5040 0.0000 34529.9068 -148794.0994 301.5583 -183324.0062 -148696.1348 300.3741 38.8878 68.8624 556538.1402 3.9667 4.0356 PRESSURE: 9920 244.573 35.2324 69.5867 56.6204 39.1684 -128.259 -46.9325 -49.1696 173.758 GPRESSURE: 9920 320.562 -35.4286 119.83 54.5369 80.449 -230.876 -57.73 13.1417 162.378 PRESSAVG: 9920 54.3413 -9.17852 106.114 -10.3217 4.99224 -16.1893 43.0421 31.9412 -38.0502 GPRESSAVG: 9920 55.1356 4.61793 110.016 -17.9802 5.49497 -23.8078 41.8964 42.8851 -39.316 TIMING: 9920 CPU: 30.4488, 0.00288839/step Wall: 30.4488, 0.00288839/step, 0.393206 hours remaining, 202.511719 MB of memory in use. ENERGY: 9920 694.6318 2063.2469 1990.1915 121.1621 -206053.6853 17894.5480 111.9727 0.0000 34397.7869 -148780.1453 300.4044 -183177.9322 -148687.9650 300.8746 152.4997 187.7963 556080.9606 7.0944 7.1049 PRESSURE: 9960 149.539 64.9918 150.504 115.635 12.611 -153.634 45.3748 -59.3521 -87.46 GPRESSURE: 9960 190.994 91.3723 110.638 159.926 38.495 -112.888 50.684 -101.269 -63.9313 PRESSAVG: 9960 75.5145 -85.3269 37.9307 -40.5919 -21.7844 -98.0424 -87.27 -14.7099 -13.9047 GPRESSAVG: 9960 74.4415 -95.592 41.0085 -36.7645 -19.0339 -88.9838 -99.6582 -27.131 -15.3229 TIMING: 9960 CPU: 30.566, 0.00292909/step Wall: 30.566, 0.00292909/step, 0.398714 hours remaining, 202.511719 MB of memory in use. ENERGY: 9960 718.4602 2072.5949 2014.0619 127.2717 -206146.4732 17887.6255 116.3138 0.0000 34392.0149 -148818.1302 300.3540 -183210.1451 -148722.8463 300.8611 24.8966 55.1860 556121.0721 13.2752 13.3616 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.032 seconds, 202.512 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10000 -208.814 -52.8338 10.5245 -25.2357 -299.286 -34.0842 -79.8356 -22.5853 -15.297 GPRESSURE: 10000 -172.546 -4.69811 23.3422 47.8477 -245.285 -107.139 -149.684 -41.4899 0.320174 PRESSAVG: 10000 3.54581 23.0072 82.9349 55.92 -108.13 -54.3177 -18.1916 -0.463061 31.9744 GPRESSAVG: 10000 5.35116 20.4477 66.9242 54.1098 -113.907 -60.306 -7.9749 5.76191 36.3501 TIMING: 10000 CPU: 30.7209, 0.00387288/step Wall: 30.7209, 0.00387288/step, 0.527142 hours remaining, 202.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 725.7705 2068.5043 1986.1475 115.0033 -205405.0868 17506.5658 112.9761 0.0000 34045.5174 -148844.6018 297.3280 -182890.1193 -148743.7533 299.0008 -174.4657 -139.1703 556320.6979 -24.2033 -24.0686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 PRESSURE: 10040 -118.825 -93.5402 -89.9274 -24.7141 105.618 133.935 -84.4954 70.7363 24.9475 GPRESSURE: 10040 -91.8125 -111.24 -24.7181 33.8068 112.296 139.387 -85.6528 18.8417 98.2066 PRESSAVG: 10040 -55.9395 -29.4917 -96.0647 18.9261 -73.7544 23.6897 -133.643 -3.764 25.7859 GPRESSAVG: 10040 -55.4225 -19.6063 -79.0535 21.4005 -72.1553 19.4878 -143.286 1.65359 23.1923 TIMING: 10040 CPU: 30.8391, 0.00295462/step Wall: 30.8391, 0.00295462/step, 0.402124 hours remaining, 202.511719 MB of memory in use. ENERGY: 10040 708.6563 2085.3540 2021.8810 118.4724 -205592.8314 17640.8378 103.8385 0.0000 33949.9340 -148963.8574 296.4932 -182913.7914 -148872.1538 297.9117 3.9134 39.5633 556131.1859 -34.6360 -34.7952 PRESSURE: 10080 96.2107 -51.0355 -148.694 4.85167 -3.09869 184.737 -36.7607 80.6213 58.9665 GPRESSURE: 10080 99.0206 -79.6155 -143.753 -48.2902 64.1234 273.322 39.0372 11.887 97.9161 PRESSAVG: 10080 -43.5516 -10.0958 -90.6201 57.6262 -6.45139 171.817 -17.7288 88.3615 46.3104 GPRESSAVG: 10080 -43.3198 -12.5884 -108.11 51.9202 -6.66511 173.659 -4.85979 84.923 44.9885 TIMING: 10080 CPU: 30.9558, 0.00291895/step Wall: 30.9558, 0.00291896/step, 0.397238 hours remaining, 202.511719 MB of memory in use. ENERGY: 10080 718.0399 2038.1880 1992.0240 111.4230 -206118.9054 17804.3976 112.9583 0.0000 34257.6690 -149084.2055 299.1807 -183341.8746 -148986.9895 297.7438 50.6928 87.0200 555744.0094 -1.2309 -1.6655 PRESSURE: 10120 -21.2406 -189.039 -248.572 -157.384 -84.589 65.3485 -100.195 73.4189 69.7703 GPRESSURE: 10120 35.4274 -187.258 -277.581 -136.48 -51.4146 105.891 -167.686 96.1944 82.4788 PRESSAVG: 10120 95.2245 14.6467 -217.779 61.4007 -50.4502 116.613 -101.899 57.6215 -49.6213 GPRESSAVG: 10120 99.3807 20.2912 -213.858 61.4231 -49.5472 109.764 -97.2847 56.3454 -54.7168 TIMING: 10120 CPU: 31.071, 0.0028789/step Wall: 31.071, 0.0028789/step, 0.391754 hours remaining, 202.511719 MB of memory in use. ENERGY: 10120 711.8120 2021.9117 1978.8784 118.8773 -206062.1425 17847.3030 105.2189 0.0000 34265.5854 -149012.5558 299.2499 -183278.1412 -148921.1631 298.3290 -12.0197 22.1639 556068.8366 -1.6157 -1.6278 PRESSURE: 10160 61.7738 -181.152 -171.533 -245.983 -179.798 157.074 34.9406 131.843 29.0469 GPRESSURE: 10160 58.1114 -206.179 -113.51 -182.309 -135.638 117.792 30.3668 169.964 84.5949 PRESSAVG: 10160 96.0474 -36.7281 -59.2627 -56.9152 -29.3344 77.9481 118.015 86.356 37.4079 GPRESSAVG: 10160 86.7956 -47.3164 -59.4634 -39.8288 -26.0115 87.9297 110.435 90.2751 43.1224 TIMING: 10160 CPU: 31.189, 0.00295132/step Wall: 31.189, 0.00295132/step, 0.401576 hours remaining, 202.511719 MB of memory in use. ENERGY: 10160 717.9467 2083.7499 1947.4353 113.0303 -206193.6615 17891.7651 111.3645 0.0000 34265.6630 -149062.7068 299.2506 -183328.3698 -148971.5673 299.8807 -29.6590 2.3561 556344.6936 34.7070 34.6355 PRESSURE: 10200 7.89937 152.545 -59.5441 29.1374 -142.843 116.687 104.878 17.6952 -59.1249 GPRESSURE: 10200 62.2752 150.731 -26.692 -19.0167 -84.5044 37.4556 168.211 -51.9655 -74.5387 PRESSAVG: 10200 86.17 120.021 -114.414 25.4807 -9.14326 258.687 86.0551 181.487 -26.0094 GPRESSAVG: 10200 94.1155 127.503 -109.522 24.1659 -12.0238 250.304 83.0676 181.78 -31.0831 TIMING: 10200 CPU: 31.3052, 0.00290554/step Wall: 31.3052, 0.00290554/step, 0.395315 hours remaining, 202.511719 MB of memory in use. ENERGY: 10200 729.1275 2008.0755 1985.1708 112.8610 -206083.0615 17644.2180 114.5890 0.0000 34441.3991 -149047.6205 300.7853 -183489.0196 -148953.2892 299.4194 -64.6894 -32.2560 555858.9891 17.0058 17.0029 PRESSURE: 10240 149.273 129.454 -154.166 -9.0105 -6.76963 184.892 -21.3796 46.9211 51.8442 GPRESSURE: 10240 184.229 88.0987 -84.9867 -39.4732 29.1521 94.599 -103.21 115.26 65.0755 PRESSAVG: 10240 4.43852 66.8603 -79.3333 -80.1512 -99.1694 124.858 59.9334 9.27129 -17.8038 GPRESSAVG: 10240 3.67942 69.6917 -79.804 -96.1048 -96.9567 135.493 61.7578 -1.43784 -20.0845 TIMING: 10240 CPU: 31.4219, 0.00291554/step Wall: 31.4219, 0.00291554/step, 0.396643 hours remaining, 202.511719 MB of memory in use. ENERGY: 10240 711.1299 2072.7625 1996.0120 108.2227 -206068.2567 17739.4008 123.6436 0.0000 34299.3343 -149017.7510 299.5446 -183317.0853 -148916.2272 298.7756 64.7825 92.8188 556008.0215 -37.5116 -37.7872 PRESSURE: 10280 216.952 276.724 -89.5758 197.898 51.5168 137.247 62.084 84.0497 -143.877 GPRESSURE: 10280 197.631 267.347 -32.0805 232.574 102.197 162.657 141.175 70.8744 -83.2721 PRESSAVG: 10280 215.389 51.8932 -128.712 -58.9115 -12.2035 139.09 27.9384 33.3957 -14.8304 GPRESSAVG: 10280 206.317 47.716 -134.206 -56.8041 -9.69597 134.247 32.8231 38.1267 -9.91091 TIMING: 10280 CPU: 31.5375, 0.00289167/step Wall: 31.5375, 0.00289167/step, 0.393364 hours remaining, 202.511719 MB of memory in use. ENERGY: 10280 708.6149 2021.5535 1984.0315 123.2575 -206019.7422 17823.7745 112.5363 0.0000 34145.4601 -149100.5138 298.2008 -183245.9739 -148999.6379 298.3320 41.5306 72.1855 556854.3595 62.7852 62.2368 PRESSURE: 10320 46.8975 -204.585 -221.9 -219.197 54.5218 41.9216 -127.291 111.508 -289.892 GPRESSURE: 10320 82.0403 -214.154 -125.576 -184.623 53.8911 17.6169 -119.614 96.8876 -241.749 PRESSAVG: 10320 -27.6126 -3.87345 -166.835 -44.1362 106.934 62.8317 -37.4011 70.8711 -201.496 GPRESSAVG: 10320 -23.4312 -5.43033 -160.078 -44.327 101.787 50.5549 -41.5968 82.1722 -199.84 TIMING: 10320 CPU: 31.6539, 0.00290855/step Wall: 31.6539, 0.00290855/step, 0.395628 hours remaining, 202.511719 MB of memory in use. ENERGY: 10320 693.9555 2054.6799 1982.4611 109.9414 -206259.8902 17817.7407 115.3405 0.0000 34437.6997 -149048.0714 300.7530 -183485.7711 -148948.6934 299.6505 -62.8243 -35.2724 556932.7963 -40.7251 -40.4946 PRESSURE: 10360 -139.573 -104.977 181.972 -79.3235 187.235 55.0613 13.9341 182.736 64.025 GPRESSURE: 10360 -56.6297 -149.724 266.898 -40.6046 212.528 128.011 28.6633 143.625 54.8456 PRESSAVG: 10360 19.1221 -119.651 -19.5624 -112.832 102.028 39.7151 -53.6276 120.825 -178.233 GPRESSAVG: 10360 19.804 -116.224 -21.7815 -116.956 106.605 56.7487 -49.9191 114.024 -183.04 TIMING: 10360 CPU: 31.7702, 0.00290927/step Wall: 31.7702, 0.00290927/step, 0.395693 hours remaining, 202.511719 MB of memory in use. ENERGY: 10360 687.6650 2109.6457 1984.9552 113.3902 -206385.2925 17981.2999 104.7357 0.0000 34349.6057 -149053.9951 299.9836 -183403.6008 -148962.5373 298.9442 37.2288 70.2478 557090.1699 -19.0275 -18.8771 PRESSURE: 10400 -127.533 41.962 81.3434 44.2949 166.143 -109.623 -110.547 99.3639 35.3116 GPRESSURE: 10400 -107.311 -33.3412 102.337 16.793 197.778 -133.943 -124.243 74.4901 89.2609 PRESSAVG: 10400 21.4977 -58.4103 106.27 -36.5829 28.5178 23.6427 -80.6148 217.717 58.4566 GPRESSAVG: 10400 19.6971 -63.4602 105.425 -26.0243 23.271 13.1605 -79.9804 216.684 65.1271 TIMING: 10400 CPU: 31.8866, 0.00290996/step Wall: 31.8866, 0.00290996/step, 0.395754 hours remaining, 202.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10400 699.4859 2015.9876 1995.3012 111.7358 -206267.6302 17988.8989 115.4302 0.0000 34318.8253 -149021.9653 299.7148 -183340.7906 -148928.6135 299.3573 24.6408 59.9092 557082.2861 36.1574 36.0317 PRESSURE: 10440 -216.473 10.0447 151.654 -1.26151 -175.117 75.9189 -53.4485 139.119 -13.2226 GPRESSURE: 10440 -173.367 63.3774 146.923 -18.6166 -176.205 81.2504 -46.5145 135.797 53.4852 PRESSAVG: 10440 60.396 49.7412 99.9044 43.923 131.617 -99.941 -91.8057 29.0672 -94.6389 GPRESSAVG: 10440 60.5257 50.0843 98.2796 51.2852 133.689 -92.1018 -89.6822 23.5973 -95.1317 TIMING: 10440 CPU: 32.0022, 0.0028892/step Wall: 32.0022, 0.0028892/step, 0.392899 hours remaining, 202.511719 MB of memory in use. ENERGY: 10440 727.5159 2004.2490 1980.3993 116.1227 -205926.5237 17837.4314 113.5839 0.0000 34190.9498 -148956.2718 298.5981 -183147.2216 -148856.5142 299.3689 -134.9375 -98.6957 558369.2815 32.4579 33.0276 PRESSURE: 10480 -254.968 46.3913 55.1088 -17.6302 -168.054 189.596 -141.505 117.487 -48.4201 GPRESSURE: 10480 -250.749 -36.1579 56.0247 38.2914 -134.457 208.368 -76.519 90.2526 16.6037 PRESSAVG: 10480 -51.0046 116.276 162.868 78.6435 -54.9125 -29.7536 -43.5968 -33.7078 67.9932 GPRESSAVG: 10480 -51.9019 120.283 163.898 75.3337 -51.5559 -34.4979 -51.1643 -32.0485 65.061 TIMING: 10480 CPU: 32.1172, 0.00287363/step Wall: 32.1172, 0.00287363/step, 0.39075 hours remaining, 202.511719 MB of memory in use. ENERGY: 10480 699.9994 2078.3052 1990.4029 95.3492 -206034.3555 17591.4372 121.3547 0.0000 34503.4169 -148954.0900 301.3269 -183457.5069 -148866.2065 299.3666 -157.1474 -122.8674 558196.7990 -12.6413 -12.7989 PRESSURE: 10520 -262.502 110.14 151.629 41.4425 -185.32 191.323 46.0108 95.8953 -11.9723 GPRESSURE: 10520 -232.417 184.902 173.508 131.887 -160.315 129.189 74.6499 163.711 23.8008 PRESSAVG: 10520 -105.057 164.8 130.496 94.456 80.4863 111.461 -24.2524 28.1654 -8.02181 GPRESSAVG: 10520 -108.125 164.044 133.034 93.5159 78.7966 109.951 -30.934 36.3039 -2.32614 TIMING: 10520 CPU: 32.2327, 0.00288791/step Wall: 32.2327, 0.00288791/step, 0.392659 hours remaining, 202.511719 MB of memory in use. ENERGY: 10520 735.1425 2075.9559 1995.7880 126.1262 -205640.1266 17543.0731 113.0939 0.0000 34138.2566 -148912.6904 298.1379 -183050.9470 -148816.1594 298.5679 -153.2646 -122.9773 557867.0458 -10.8642 -10.5514 PRESSURE: 10560 -286.037 -25.1725 120.142 -64.9143 84.0985 185.806 93.7502 75.7466 172.187 GPRESSURE: 10560 -184.44 -104.248 66.8557 -5.78845 97.0309 107.225 117.87 89.8651 154 PRESSAVG: 10560 -187.246 14.3124 -12.0119 -41.0678 -98.4914 197.316 -64.3518 86.6423 184.231 GPRESSAVG: 10560 -181.184 10.6007 -10.2697 -45.1046 -99.2998 205.131 -52.2588 79.1624 177.875 TIMING: 10560 CPU: 32.3495, 0.00292045/step Wall: 32.3495, 0.00292045/step, 0.397051 hours remaining, 202.511719 MB of memory in use. ENERGY: 10560 700.8379 2111.2932 1987.5014 113.5430 -205808.2650 17607.4442 113.8992 0.0000 34290.0995 -148883.6467 299.4640 -183173.7461 -148780.0979 298.8916 -9.9173 22.1969 557758.0714 -33.8354 -34.2028 PRESSURE: 10600 -388.419 -84.0585 29.6603 -58.5752 59.9955 -104.523 24.402 -284.196 261.892 GPRESSURE: 10600 -346.612 3.90314 93.0527 -94.9404 78.1296 -156.671 -67.3241 -334.676 304.609 PRESSAVG: 10600 -205.548 -18.9066 -20.9653 -26.8865 64.3544 54.4878 -27.1955 -70.8126 53.9356 GPRESSAVG: 10600 -202.347 -16.8722 -24.3033 -24.1829 63.7557 55.8658 -27.3571 -75.7133 50.9882 TIMING: 10600 CPU: 32.4668, 0.00293212/step Wall: 32.4668, 0.00293212/step, 0.398606 hours remaining, 202.511719 MB of memory in use. ENERGY: 10600 716.9914 2073.6791 1993.6159 110.5944 -205830.5826 17859.4638 116.6674 0.0000 34077.9549 -148881.6157 297.6113 -182959.5707 -148791.6517 298.6611 -22.1772 12.0421 558714.0639 -29.0862 -29.2010 PRESSURE: 10640 -113.696 -50.4619 81.4695 -21.5707 -178.153 118.078 136.714 -86.8336 -266.568 GPRESSURE: 10640 -17.8719 -89.1239 149.096 -11.6212 -141.944 132.816 111.406 -128.06 -281.639 PRESSAVG: 10640 -78.6296 -55.5357 0.00572972 -16.836 45.3215 121.224 16.4157 -78.768 21.9052 GPRESSAVG: 10640 -82.4562 -52.3248 3.55636 -14.7694 45.1853 126.332 11.4644 -81.7214 25.4867 TIMING: 10640 CPU: 32.5832, 0.00291131/step Wall: 32.5832, 0.00291131/step, 0.395744 hours remaining, 202.511719 MB of memory in use. ENERGY: 10640 715.9337 2072.5198 2014.7657 101.1151 -205903.7121 17775.8319 122.1896 0.0000 34312.4621 -148788.8942 299.6593 -183101.3563 -148690.6268 299.4043 -186.1388 -147.1518 559511.0180 -3.8010 -3.9281 PRESSURE: 10680 -244.947 -10.3464 -132.462 43.9324 -247.838 138.662 -27.4246 -21.1249 -72.3098 GPRESSURE: 10680 -260.66 7.02664 -82.9923 24.6242 -213.321 174.746 -35.4242 -105.257 6.12449 PRESSAVG: 10680 -55.9462 -68.5947 -8.56065 -34.108 5.02522 129.086 68.2581 -58.4101 72.3978 GPRESSAVG: 10680 -62.1227 -67.6422 -12.5345 -39.2241 4.04281 114.342 72.5059 -50.716 79.8626 TIMING: 10680 CPU: 32.6988, 0.00289019/step Wall: 32.6988, 0.00289019/step, 0.392841 hours remaining, 202.511719 MB of memory in use. ENERGY: 10680 735.8007 2071.4276 1987.8979 116.8194 -206137.7480 17904.1337 116.7425 0.0000 34452.1803 -148752.7460 300.8795 -183204.9263 -148657.1030 300.0194 -188.3647 -155.9520 558719.0627 7.1589 7.2609 PRESSURE: 10720 -1.33835 120.402 9.06124 162.371 -68.2591 -130.052 128.85 -146.695 -40.5801 GPRESSURE: 10720 80.2645 20.9055 -13.5213 161.936 -38.7723 -83.6446 169.518 -169.401 -28.9944 PRESSAVG: 10720 95.4442 16.0989 -33.2479 59.1205 22.1613 153.585 86.6428 55.1767 1.31225 GPRESSAVG: 10720 105.616 9.45258 -35.0038 68.0274 20.2567 164.818 84.0323 58.1689 -5.78137 TIMING: 10720 CPU: 32.8147, 0.00289671/step Wall: 32.8147, 0.00289671/step, 0.393695 hours remaining, 202.511719 MB of memory in use. ENERGY: 10720 744.8888 2042.5777 1982.7212 107.0560 -205950.1255 17919.6954 100.8716 0.0000 34279.2588 -148773.0561 299.3693 -183052.3148 -148674.0529 299.9805 -36.7258 4.1659 558215.7306 39.6393 40.0304 PRESSURE: 10760 -206.325 -131.405 -116.705 -57.3344 -181.018 -59.3618 -4.91695 81.802 -126.047 GPRESSURE: 10760 -177.444 -121.917 -73.6073 -43.2661 -140.707 31.3832 12.1812 61.1744 -105.977 PRESSAVG: 10760 -90.6023 29.7168 -39.594 80.3029 32.7522 -161.498 81.6634 -92.8381 74.1579 GPRESSAVG: 10760 -96.9087 29.7859 -42.5805 79.381 35.6826 -168.599 85.736 -97.1158 77.4774 TIMING: 10760 CPU: 32.9306, 0.00289793/step Wall: 32.9306, 0.00289792/step, 0.393828 hours remaining, 202.511719 MB of memory in use. ENERGY: 10760 760.0337 2043.6220 1991.0798 113.1659 -205529.4725 17581.9319 103.2665 0.0000 34083.2222 -148853.1504 297.6573 -182936.3726 -148758.1470 299.3719 -171.1299 -141.3762 559147.2737 5.4359 5.4171 PRESSURE: 10800 -107.031 47.1311 -58.787 116.839 -128.522 -322.555 0.460975 -105.396 -43.8565 GPRESSURE: 10800 -94.5288 52.4111 -106.78 133.792 -97.904 -375.053 28.5168 -31.7449 14.5115 PRESSAVG: 10800 51.7038 -69.7128 -125.362 7.73673 -142.303 -156.306 -44.8784 25.9856 -67.0758 GPRESSAVG: 10800 45.7393 -71.5311 -121.484 1.51111 -135.696 -156.764 -44.3689 28.7674 -66.8864 TIMING: 10800 CPU: 33.0464, 0.00289428/step Wall: 33.0464, 0.00289428/step, 0.3933 hours remaining, 202.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10800 731.5307 2037.4815 2003.2326 107.5373 -205885.9178 17736.3282 110.1801 0.0000 34334.7541 -148824.8733 299.8539 -183159.6274 -148729.4982 299.0966 -93.1365 -59.3071 558804.9514 -52.5584 -52.2810 PRESSURE: 10840 -290.114 34.0857 -13.1694 104.143 311.84 -97.0769 -39.2962 27.1461 20.4002 GPRESSURE: 10840 -235.449 40.4922 -7.74634 75.1797 298.553 -68.7159 -57.732 73.6555 73.9984 PRESSAVG: 10840 -110.253 27.1194 36.5401 94.4178 146.761 -193.283 60.3437 3.39386 -14.1299 GPRESSAVG: 10840 -99.4595 32.8278 50.3278 84.0008 134.594 -194.047 50.1231 2.63283 -12.3039 TIMING: 10840 CPU: 33.1634, 0.00292445/step Wall: 33.1634, 0.00292445/step, 0.397368 hours remaining, 202.511719 MB of memory in use. ENERGY: 10840 739.9628 2106.1982 1992.9280 110.3254 -206067.1664 17812.1413 109.5896 0.0000 34353.6296 -148842.3915 300.0188 -183196.0210 -148736.3165 299.5349 14.0421 45.7008 558230.4444 7.4594 7.6102 PRESSURE: 10880 57.655 100.175 142.012 108.504 197.745 28.3911 52.0983 36.6912 114.745 GPRESSURE: 10880 43.1285 29.9555 223.872 41.7826 238.177 8.6841 -14.8095 54.2327 210.045 PRESSAVG: 10880 -156.604 33.6062 10.0607 74.906 132.49 34.8533 -60.9378 98.9931 28.633 GPRESSAVG: 10880 -162.416 38.1335 -3.11909 73.0181 139.793 40.6577 -56.935 100.583 27.3448 TIMING: 10880 CPU: 33.2792, 0.00289507/step Wall: 33.2792, 0.00289507/step, 0.393343 hours remaining, 202.511719 MB of memory in use. ENERGY: 10880 727.2749 2130.6322 2001.8769 108.4840 -206125.2035 18009.1223 107.5873 0.0000 34184.8059 -148855.4202 298.5444 -183040.2261 -148766.6528 299.6307 123.3817 163.7835 557366.3824 1.5064 1.5741 PRESSURE: 10920 -180.596 147.177 -159.879 91.745 -224.847 29.5138 -223.717 -121.703 -224.703 GPRESSURE: 10920 -139.283 111.824 -199.442 68.4031 -165.203 -6.16593 -194.402 -90.7162 -217.777 PRESSAVG: 10920 -81.9061 49.9751 -104.375 21.0919 42.4863 74.8113 -176.129 -6.15836 15.2939 GPRESSAVG: 10920 -85.3425 36.9234 -98.3202 41.8082 41.3219 70.1649 -171.559 -10.027 19.8462 TIMING: 10920 CPU: 33.3958, 0.00291632/step Wall: 33.3958, 0.00291632/step, 0.396198 hours remaining, 202.511719 MB of memory in use. ENERGY: 10920 726.0549 2089.6191 1994.9317 100.0892 -205807.1323 17650.7312 118.0907 0.0000 34220.3212 -148907.2944 298.8546 -183127.6156 -148808.4460 298.3000 -210.0487 -174.0875 559615.9585 -8.0420 -8.0581 PRESSURE: 10960 189.588 75.9276 -17.2503 30.9624 38.5591 120.194 -44.0002 -87.6563 401.763 GPRESSURE: 10960 244.855 98.4984 -2.61877 36.6909 79.5647 90.8964 -3.91974 20.9833 413.639 PRESSAVG: 10960 -79.2716 107.922 23.2772 60.6633 25.7459 234.011 -27.8351 62.0822 -36.8371 GPRESSAVG: 10960 -74.3111 112.807 20.5505 55.5091 29.5891 231.277 -36.7821 71.0418 -45.8557 TIMING: 10960 CPU: 33.5126, 0.00291994/step Wall: 33.5126, 0.00291994/step, 0.396657 hours remaining, 202.511719 MB of memory in use. ENERGY: 10960 708.7417 2062.2102 2011.8365 127.6460 -206360.7556 18048.9827 108.8237 0.0000 34409.0648 -148883.4501 300.5029 -183292.5149 -148789.1689 299.4013 209.9701 246.0196 558083.6220 -30.1209 -30.1926 PRESSURE: 11000 -133.58 119.354 -3.26334 175.263 73.2574 153.876 -78.9704 -18.7083 -64.7485 GPRESSURE: 11000 -84.3442 137.95 67.1069 150.84 77.2196 217.209 -77.0071 -97.2541 -13.8679 PRESSAVG: 11000 16.1062 10.1817 43.6335 15.8038 2.01119 116.997 -14.6295 -80.7582 13.5972 GPRESSAVG: 11000 10.0647 16.2496 48.5534 10.1337 0.564041 129.123 -9.02746 -83.4993 20.4344 TIMING: 11000 CPU: 33.6323, 0.00299118/step Wall: 33.6323, 0.00299118/step, 0.406302 hours remaining, 202.511719 MB of memory in use. ENERGY: 11000 701.2728 2040.5908 1978.2426 118.7867 -206142.0232 17894.3684 114.7307 0.0000 34471.3647 -148822.6665 301.0470 -183294.0312 -148723.0552 299.8094 -41.6903 -6.9975 558078.5483 10.5715 10.3544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE Equilibration.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: 11040 81.0223 -97.7303 236.101 -89.0596 -157.197 87.5969 130.46 43.6945 4.58536 GPRESSURE: 11040 91.2701 -64.8695 176.312 -75.5668 -58.4635 50.0294 125.408 111.983 9.8646 PRESSAVG: 11040 -2.05313 28.8873 116.84 72.1443 -66.7711 149.673 26.3444 52.6736 52.0494 GPRESSAVG: 11040 7.07307 22.6535 110.926 70.9154 -68.6607 149.944 24.3189 50.7982 46.6025 TIMING: 11040 CPU: 33.7928, 0.00401244/step Wall: 33.7928, 0.00401244/step, 0.544978 hours remaining, 202.636719 MB of memory in use. ENERGY: 11040 728.2710 2078.1474 1999.5796 103.9809 -206464.0862 18075.0655 114.3130 0.0000 34477.6681 -148887.0607 301.1021 -183364.7288 -148792.3602 300.1728 -23.8631 14.2237 558484.2858 -5.5916 -4.9951 PRESSURE: 11080 -241.64 15.4526 334.479 -55.6749 -235.804 -49.9334 296.249 12.8898 -116.419 GPRESSURE: 11080 -182.954 12.2785 360.876 -27.6858 -247.951 -126.226 259.186 33.7241 -67.9243 PRESSAVG: 11080 82.4298 65.0138 255.245 28.0676 -47.8927 7.46472 185.975 11.0603 42.4003 GPRESSAVG: 11080 75.6817 63.9695 255.231 39.9412 -48.9757 4.47366 184.424 9.94708 50.2787 TIMING: 11080 CPU: 33.911, 0.0029548/step Wall: 33.911, 0.0029548/step, 0.401294 hours remaining, 202.636719 MB of memory in use. ENERGY: 11080 729.5801 2089.9383 1974.4179 117.1882 -205948.7940 17740.6751 113.4788 0.0000 34277.2914 -148906.2242 299.3521 -183183.5156 -148820.5972 299.7032 -197.9544 -166.2764 559203.5508 25.6458 25.6615 PRESSURE: 11120 -129.075 -167.539 -87.4726 -214.631 -259.27 46.0015 -132.743 110.157 66.393 GPRESSURE: 11120 -120.377 -192.803 -82.1738 -180.533 -190.555 2.90892 -141.287 160.889 88.7579 PRESSAVG: 11120 -106.886 -28.7187 64.0938 -91.0731 -139.185 -43.1259 17.5324 30.3462 111.075 GPRESSAVG: 11120 -102.44 -13.1446 67.6934 -108.518 -136.986 -48.0115 19.8306 29.2268 106.178 TIMING: 11120 CPU: 34.0269, 0.00289743/step Wall: 34.0269, 0.00289743/step, 0.393471 hours remaining, 202.636719 MB of memory in use. ENERGY: 11120 738.1539 2082.5566 1969.9436 107.8065 -206196.4254 17786.2623 113.4825 0.0000 34491.1605 -148907.0595 301.2199 -183398.2200 -148809.8904 298.9959 -107.3175 -74.0578 558285.3617 -44.9985 -44.4160 PRESSURE: 11160 -61.1086 62.9168 29.7435 77.893 -174.792 -191.182 41.1677 -64.563 -165.295 GPRESSURE: 11160 -72.501 84.1806 -79.4502 75.1728 -54.6127 -186.222 120.989 -57.9138 -164.848 PRESSAVG: 11160 -46.9625 -16.562 85.6376 -36.4943 17.0095 -38.1306 62.0196 41.4421 13.8479 GPRESSAVG: 11160 -49.793 -24.4993 87.8369 -27.5079 16.4803 -41.0723 61.8733 51.5054 17.1014 TIMING: 11160 CPU: 34.1431, 0.00290582/step Wall: 34.1431, 0.00290583/step, 0.394579 hours remaining, 202.636719 MB of memory in use. ENERGY: 11160 718.9152 2044.9867 2002.5498 124.3239 -205831.9268 17653.6847 114.0126 0.0000 34329.2766 -148844.1772 299.8061 -183173.4538 -148749.2732 300.0397 -133.7318 -97.3205 558401.4662 -5.3684 -5.4038 PRESSURE: 11200 7.72546 -43.0444 -35.9556 60.4705 371.622 -210.447 49.6521 -72.9526 -11.7214 GPRESSURE: 11200 94.8189 -12.954 38.4796 -5.50306 410.86 -218.547 -55.1159 -64.6223 -20.7409 PRESSAVG: 11200 -1.45166 -46.3658 -36.391 14.6527 88.1253 -66.3496 17.2169 78.7463 -92.7676 GPRESSAVG: 11200 3.68469 -52.8527 -37.0584 14.5569 84.6967 -52.0189 10.9484 68.3594 -93.8041 TIMING: 11200 CPU: 34.2605, 0.0029357/step Wall: 34.2605, 0.0029357/step, 0.398603 hours remaining, 202.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11200 732.8867 2091.3499 1998.9295 117.9698 -206058.6621 17906.9495 120.3967 0.0000 34344.5779 -148745.6021 299.9397 -183090.1800 -148643.2134 299.5184 122.5419 161.6460 557475.5592 -2.0313 -1.8076 PRESSURE: 11240 -274.454 -88.6008 -148.053 31.4419 123.45 -212.158 -50.5861 -99.9095 -328.715 GPRESSURE: 11240 -245.314 -96.589 -136.382 21.8707 138.937 -262.348 -60.9142 -38.8126 -275.87 PRESSAVG: 11240 -86.2696 -11.3155 -103.178 106.405 130.441 -71.3657 -9.41235 53.0085 28.8846 GPRESSAVG: 11240 -90.7096 -10.8022 -105.634 96.0779 135.795 -79.4014 -5.43739 56.3071 27.8366 TIMING: 11240 CPU: 34.3766, 0.00290199/step Wall: 34.3766, 0.00290199/step, 0.393994 hours remaining, 202.636719 MB of memory in use. ENERGY: 11240 713.6665 2073.5921 1983.4410 119.6598 -205723.8744 17684.7792 123.4345 0.0000 34255.1133 -148770.1879 299.1584 -183025.3012 -148677.2377 300.1170 -159.9061 -127.4157 558458.5664 24.3520 24.3073 PRESSURE: 11280 121.933 -18.6346 -116.809 90.4877 104.879 -179.226 -18.8461 -87.6046 -172.863 GPRESSURE: 11280 156.01 -82.6869 -122.992 30.1198 200.458 -199.274 -22.8733 -97.0172 -195.701 PRESSAVG: 11280 18.6397 23.7898 -93.2044 141.774 40.2527 -96.5053 10.1307 -7.40593 -314.485 GPRESSAVG: 11280 23.4886 18.0255 -93.5625 154.106 37.0199 -100.29 17.1275 -8.15126 -314.895 TIMING: 11280 CPU: 34.4931, 0.00291298/step Wall: 34.4931, 0.00291298/step, 0.395453 hours remaining, 202.636719 MB of memory in use. ENERGY: 11280 699.3656 2125.8298 1979.5639 115.6018 -206070.4913 17892.9003 120.3483 0.0000 34372.1340 -148764.7475 300.1804 -183136.8816 -148671.9221 298.7909 17.9831 53.5891 558196.8963 -85.1976 -84.7955 PRESSURE: 11320 63.5941 -106.943 -182.896 -26.2056 223.829 -48.2404 -84.2209 64.6494 -99.8148 GPRESSURE: 11320 80.1907 -190.09 -167.846 12.5707 238.362 -75.9418 -82.902 60.2356 -28.4793 PRESSAVG: 11320 212.564 -71.8475 -103.515 32.7925 109.233 -53.9703 0.378547 58.3195 -272.014 GPRESSAVG: 11320 212.89 -69.199 -105.26 38.364 108.994 -51.8591 -2.09252 53.4775 -272.46 TIMING: 11320 CPU: 34.6089, 0.00289521/step Wall: 34.6089, 0.00289521/step, 0.393009 hours remaining, 202.636719 MB of memory in use. ENERGY: 11320 723.3882 2145.0328 1984.6744 102.5654 -205645.1809 17810.5347 129.4112 0.0000 34011.8984 -148737.6757 297.0344 -182749.5741 -148633.1659 298.8058 62.5361 96.6913 558597.9203 16.5944 16.4746 PRESSURE: 11360 220.999 123.237 -173.238 146.589 -93.6525 -127.011 -99.2636 -76.6994 35.283 GPRESSURE: 11360 295.998 172.298 -115.336 135.947 -38.5829 -124.782 -69.3197 40.9359 13.4364 PRESSAVG: 11360 77.0072 54.1036 -100.753 93.4874 -1.17957 -31.5714 -26.0763 60.0962 -143.782 GPRESSAVG: 11360 74.4622 57.615 -103.697 93.1153 -0.26445 -33.7373 -17.0337 66.4367 -142.326 TIMING: 11360 CPU: 34.7244, 0.00288615/step Wall: 34.7244, 0.00288615/step, 0.391747 hours remaining, 202.636719 MB of memory in use. ENERGY: 11360 725.1980 2072.2638 1996.0028 125.8149 -206185.7882 17996.2367 118.2773 0.0000 34403.1329 -148748.8618 300.4511 -183151.9947 -148659.7625 298.8980 54.2097 90.2837 557803.3228 -22.6515 -22.7095 PRESSURE: 11400 104.386 137.864 -163.13 137.914 394.573 -109.863 -148.397 -121.422 -1.87303 GPRESSURE: 11400 78.0831 147.594 -156.699 93.8911 463.974 -43.3126 -82.6257 -188.844 56.3769 PRESSAVG: 11400 23.0885 6.39436 -73.1064 11.3393 91.0477 -172.087 -18.4984 -150.329 -47.1037 GPRESSAVG: 11400 22.0134 9.37538 -59.8957 4.23796 95.6783 -160.825 -27.1456 -145.862 -51.0139 TIMING: 11400 CPU: 34.8413, 0.00292437/step Wall: 34.8413, 0.00292437/step, 0.396902 hours remaining, 202.636719 MB of memory in use. ENERGY: 11400 723.4542 2094.9985 1963.9942 113.8236 -206130.1590 18014.7004 115.7220 0.0000 34241.2609 -148862.2053 299.0374 -183103.4662 -148765.9767 300.3942 165.6952 199.4779 557843.8416 22.3442 22.2259 PRESSURE: 11440 -179.216 -137.896 -106.159 -117.549 36.5258 114.645 -66.1488 -26.2356 65.8988 GPRESSURE: 11440 -131.468 -99.6459 -56.0442 -169.644 78.804 82.919 -98.7846 38.2272 77.1403 PRESSAVG: 11440 -33.0321 -20.2312 -144.407 -16.7414 85.8102 26.6231 -106.797 -66.5951 -57.0188 GPRESSAVG: 11440 -32.6954 -33.8826 -159.732 -16.7919 79.6048 12.6664 -107.868 -73.3283 -52.1603 TIMING: 11440 CPU: 34.9572, 0.00289682/step Wall: 34.9572, 0.00289682/step, 0.393131 hours remaining, 202.636719 MB of memory in use. ENERGY: 11440 757.5288 2045.8401 1969.0892 126.6578 -206212.6107 17680.5960 125.4187 0.0000 34649.4804 -148857.9997 302.6025 -183507.4801 -148763.6638 300.0177 -25.5972 8.1586 557339.7695 -1.4136 -1.7503 PRESSURE: 11480 -14.995 -127.461 33.8735 -96.8433 50.0893 178.539 26.3055 61.6086 26.3123 GPRESSURE: 11480 -56.9284 -163.303 37.7168 -96.0785 112.518 194.322 96.8615 -9.37688 115.123 PRESSAVG: 11480 -127.39 5.13093 -72.2507 36.446 81.2343 113.973 -45.173 -11.5361 -76.0503 GPRESSAVG: 11480 -126.032 16.844 -68.8142 34.2192 85.9518 115.089 -48.6901 -8.68425 -81.4351 TIMING: 11480 CPU: 35.0745, 0.00293205/step Wall: 35.0745, 0.00293205/step, 0.39788 hours remaining, 202.636719 MB of memory in use. ENERGY: 11480 691.7535 2094.5573 1978.1033 116.8180 -205815.7701 17881.0554 120.5862 0.0000 34097.8258 -148835.0706 297.7848 -182932.8964 -148744.2588 298.8020 20.4688 56.9042 557293.2613 -40.7354 -40.5051 PRESSURE: 11520 -215.752 184.31 208.664 135.488 206.891 -93.1416 68.0341 -212.509 -27.6909 GPRESSURE: 11520 -154.187 177.801 195.388 131.318 247.045 -152.108 68.2413 -190.433 -24.2229 PRESSAVG: 11520 -34.6966 -68.5394 111.048 -70.0686 155.216 21.0299 27.7384 -102.026 -83.9275 GPRESSAVG: 11520 -31.0588 -69.3304 110.229 -67.93 151.748 25.1036 31.3645 -99.8577 -84.341 TIMING: 11520 CPU: 35.1901, 0.00289108/step Wall: 35.1901, 0.00289108/step, 0.392288 hours remaining, 202.636719 MB of memory in use. ENERGY: 11520 705.0865 2101.1883 1981.6785 117.3106 -205929.9921 17796.9707 118.2737 0.0000 34244.5447 -148864.9391 299.0661 -183109.4838 -148765.2577 298.8153 -12.1840 22.8785 557810.8275 12.1972 12.1160 PRESSURE: 11560 -119.034 -149.74 206.651 -212.037 -78.891 100.481 -12.1898 31.4219 -105.353 GPRESSURE: 11560 -125.018 -148.582 242.46 -140.092 -40.4012 122.358 -18.5008 27.5822 -32.0379 PRESSAVG: 11560 -68.1393 1.02096 268.473 -57.9295 125.856 -7.29154 79.6249 -107.352 -40.4672 GPRESSAVG: 11560 -75.5984 -5.55423 268.607 -48.6847 126.756 -4.64458 76.239 -108.737 -33.4808 TIMING: 11560 CPU: 35.3052, 0.00287747/step Wall: 35.3052, 0.00287747/step, 0.390409 hours remaining, 202.636719 MB of memory in use. ENERGY: 11560 754.6753 2053.0162 1969.2861 114.2629 -206041.3922 17843.6637 118.4297 0.0000 34324.8983 -148863.1600 299.7679 -183188.0583 -148769.6317 299.6226 -101.0927 -65.8190 557602.1681 5.7498 5.8924 PRESSURE: 11600 75.8308 5.78186 168.544 -79.5176 214.477 46.328 -9.9191 10.0011 57.0741 GPRESSURE: 11600 182.268 -5.99971 154.609 -144.398 180.781 91.9088 -12.8777 -15.2503 90.725 PRESSAVG: 11600 -89.0937 -33.9472 273.641 -102.627 15.1051 116.746 66.8413 65.0558 27.3185 GPRESSAVG: 11600 -83.894 -25.8036 280.21 -116.801 6.52979 120.447 55.1702 62.4648 30.3519 TIMING: 11600 CPU: 35.4199, 0.00286593/step Wall: 35.4199, 0.00286593/step, 0.388811 hours remaining, 202.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11600 736.1620 2066.7472 1993.2822 104.6264 -206068.6640 17948.7489 115.6070 0.0000 34213.4951 -148889.9952 298.7950 -183103.4903 -148800.2010 299.2663 115.7939 151.2577 557111.6146 -15.5567 -15.6708 PRESSURE: 11640 -0.52319 86.8893 72.943 -50.1204 -54.6249 -118.43 14.5755 -161.346 -136.934 GPRESSURE: 11640 21.9597 104.297 122.453 -14.97 3.40805 -86.8364 -104.346 -183.39 -108.288 PRESSAVG: 11640 -55.7622 -8.57498 56.3873 -128.246 29.2618 36.0356 -54.79 -1.05807 16.9813 GPRESSAVG: 11640 -56.5091 -21.1021 45.7036 -118.539 34.0302 38.6365 -35.6574 -10.6804 14.0709 TIMING: 11640 CPU: 35.5358, 0.00289815/step Wall: 35.5358, 0.00289815/step, 0.39315 hours remaining, 202.636719 MB of memory in use. ENERGY: 11640 749.4512 2052.9135 1988.6014 121.3853 -206079.1329 17546.8053 106.5277 0.0000 34476.7968 -149036.6517 301.0944 -183513.4485 -148940.8613 299.6704 -64.0273 -27.6400 556641.0789 -3.1730 -2.8026 PRESSURE: 11680 -30.4297 -8.7112 -0.299031 -107.212 -128.933 -28.149 -34.2977 -47.3174 -113.49 GPRESSURE: 11680 -6.25724 -32.2016 2.85388 -194.508 -51.1412 33.9576 -54.6875 -60.4826 -90.1038 PRESSAVG: 11680 58.1762 123.317 -56.8788 -2.75568 55.4016 -121.501 -83.0307 -138.856 -65.0823 GPRESSAVG: 11680 53.4393 132.516 -51.24 -2.14659 59.0121 -124.98 -87.7854 -136.264 -64.1196 TIMING: 11680 CPU: 35.6523, 0.00291218/step Wall: 35.6523, 0.00291218/step, 0.395021 hours remaining, 202.636719 MB of memory in use. ENERGY: 11680 737.7338 2107.8169 1962.8448 112.2710 -205871.2831 17635.0408 116.9771 0.0000 34245.4536 -148953.1452 299.0741 -183198.5987 -148862.0941 300.1443 -90.9511 -49.1674 557242.9913 16.1652 16.1106 PRESSURE: 11720 156.479 112.456 -118.814 52.9699 -66.1097 -210.734 -65.5068 -164.649 -201.142 GPRESSURE: 11720 158.853 104.075 -214.944 -23.6657 -29.3533 -228.11 56.0021 -134.933 -143.706 PRESSAVG: 11720 76.6835 32.1809 -62.535 -47.1793 117.131 -122.429 -66.4154 -117.827 -156.692 GPRESSAVG: 11720 81.2626 34.2545 -50.3243 -54.9986 117.385 -131.677 -66.5346 -107.939 -161.368 TIMING: 11720 CPU: 35.7696, 0.00293165/step Wall: 35.7696, 0.00293165/step, 0.397629 hours remaining, 202.636719 MB of memory in use. ENERGY: 11720 719.6922 2108.4012 1986.3496 112.8015 -206084.0526 17896.7877 121.7020 0.0000 34180.4379 -148957.8805 298.5063 -183138.3184 -148863.3034 298.0052 -36.9241 -4.7355 556782.0189 12.3741 12.4265 PRESSURE: 11760 -53.5921 145.662 -40.2257 157.773 -50.019 -217.294 52.2862 -72.4324 -142.609 GPRESSURE: 11760 13.3954 246.94 -102.306 148.581 -37.2019 -219.073 33.6031 -38.902 -127.975 PRESSAVG: 11760 84.148 99.9801 -80.2558 73.9291 -32.5988 -188.645 -5.04991 -80.3136 -66.0029 GPRESSAVG: 11760 82.7668 91.3517 -89.5427 84.9808 -33.158 -181.566 3.71795 -78.0977 -62.5349 TIMING: 11760 CPU: 35.8872, 0.00294014/step Wall: 35.8872, 0.00294014/step, 0.398748 hours remaining, 202.636719 MB of memory in use. ENERGY: 11760 728.3454 2089.5598 1999.0945 110.4769 -206184.8671 17870.6326 128.4651 0.0000 34266.4774 -148991.8154 299.2577 -183258.2928 -148892.4836 298.8096 -82.0735 -50.5936 556693.3050 -4.8179 -4.3087 PRESSURE: 11800 -158.829 18.7141 -189.016 105.513 108.715 -136.728 -53.4783 -0.172361 -13.6771 GPRESSURE: 11800 -100.104 -6.52104 -165.895 145.257 115.132 -129.01 -45.3802 -27.78 28.3712 PRESSAVG: 11800 1.44879 92.5721 -96.7864 139.757 30.6162 -172.123 12.2852 -33.0176 -39.4165 GPRESSAVG: 11800 2.37171 90.1128 -96.5414 131.071 31.8949 -177.137 3.24385 -40.7537 -41.7991 TIMING: 11800 CPU: 36.0037, 0.00291426/step Wall: 36.0037, 0.00291426/step, 0.395206 hours remaining, 202.636719 MB of memory in use. ENERGY: 11800 748.2036 2038.2012 2000.9402 126.7309 -205901.3518 17642.4556 117.1733 0.0000 34268.6721 -148958.9748 299.2768 -183227.6470 -148871.6054 299.9850 -21.2639 14.4664 556361.9542 -2.4505 -2.5108 PRESSURE: 11840 202.717 181.566 -49.4725 244.749 52.213 23.329 20.4773 50.767 57.9465 GPRESSURE: 11840 221.333 148.778 -94.5451 231.003 120.625 23.4727 77.5493 88.0401 74.6014 PRESSAVG: 11840 -19.1555 91.6205 -126.727 188.801 -22.498 -152.68 -14.9164 -84.7385 77.5879 GPRESSAVG: 11840 -14.3083 93.1405 -135.129 191.061 -23.6469 -158.787 -8.8712 -73.1361 74.2661 TIMING: 11840 CPU: 36.1205, 0.00292026/step Wall: 36.1205, 0.00292026/step, 0.395987 hours remaining, 202.636719 MB of memory in use. ENERGY: 11840 717.9426 2083.6499 1961.0137 112.7649 -205919.1527 17747.9314 119.7278 0.0000 34129.2925 -149046.8299 298.0596 -183176.1224 -148957.0382 298.7875 104.2921 138.8532 556013.5210 11.9781 12.1036 PRESSURE: 11880 53.8649 -60.047 152.652 10.1786 -204.902 -49.9606 198.689 -43.9358 -65.582 GPRESSURE: 11880 83.5383 38.1789 149.634 13.0317 -204.95 -52.1656 226.458 -28.146 24.2297 PRESSAVG: 11880 -27.4694 -35.8537 -12.1439 25.7893 -3.18634 -53.5188 44.1325 -36.4896 -11.2431 GPRESSAVG: 11880 -33.8805 -32.8431 -0.503691 25.0708 -4.1249 -42.603 39.3096 -47.9344 -3.19446 TIMING: 11880 CPU: 36.2376, 0.00292673/step Wall: 36.2376, 0.00292673/step, 0.396832 hours remaining, 202.636719 MB of memory in use. ENERGY: 11880 723.1443 2089.3821 1990.3499 117.0051 -205940.3160 17551.2389 118.1274 0.0000 34290.7501 -149060.3180 299.4696 -183351.0682 -148956.4872 298.4109 -72.2063 -32.3939 556136.4203 -13.9663 -13.7333 PRESSURE: 11920 -54.5704 82.6646 117.722 114.428 -105.321 160.21 109.441 75.3542 -201.57 GPRESSURE: 11920 -75.3539 148.884 83.2779 -9.45717 -77.8123 141.282 128.373 227.248 -100.951 PRESSAVG: 11920 34.0693 54.9145 117.649 100.817 -21.518 68.5074 124.415 34.2702 29.2037 GPRESSAVG: 11920 34.801 58.4591 118.528 100.346 -20.9043 66.1489 121.796 37.776 29.4691 TIMING: 11920 CPU: 36.3537, 0.00290184/step Wall: 36.3537, 0.00290184/step, 0.393426 hours remaining, 202.636719 MB of memory in use. ENERGY: 11920 765.7420 2139.1740 1987.6429 119.9542 -205993.3805 17665.9931 122.9153 0.0000 34245.2682 -148946.6907 299.0724 -183191.9589 -148846.7814 299.5634 -120.4872 -84.7058 556497.6484 13.9184 14.4553 PRESSURE: 11960 -106.827 -45.0319 73.3912 -29.007 -393.892 57.8567 70.6762 14.8619 -8.37512 GPRESSURE: 11960 -33.6052 -12.4391 87.7965 -103.046 -370.451 5.3187 57.246 35.0043 11.6097 PRESSAVG: 11960 61.9936 -22.3601 53.6743 2.41863 -76.8257 165.465 54.3287 80.7772 -44.5407 GPRESSAVG: 11960 63.0805 -21.2703 47.884 -4.55599 -78.3016 156.737 62.8695 93.5783 -44.3754 TIMING: 11960 CPU: 36.4681, 0.00285994/step Wall: 36.4681, 0.00285994/step, 0.387713 hours remaining, 202.636719 MB of memory in use. ENERGY: 11960 771.8481 2122.6191 1972.4352 105.2298 -205845.3980 17626.9184 122.1172 0.0000 34178.2668 -148945.9634 298.4873 -183124.2303 -148846.5217 298.5773 -169.6983 -130.8156 556885.0349 -19.7909 -19.8655 WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES PRESSURE: 12000 186.557 55.692 8.80375 37.3482 115.84 170.377 -20.5203 159.645 -63.2903 GPRESSURE: 12000 228.943 42.3601 -39.492 62.9962 133.243 110.069 -51.0998 199.641 -23.8203 PRESSAVG: 12000 49.4731 -109.55 -95.7717 -109.436 -95.429 81.189 -96.0123 74.1643 -99.8492 GPRESSAVG: 12000 50.3752 -119.701 -96.4654 -88.4378 -88.1447 87.6432 -105.944 66.0843 -109.027 TIMING: 12000 CPU: 36.8174, 0.00873295/step Wall: 36.8174, 0.00873295/step, 1.1838 hours remaining, 202.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 755.8642 2128.6850 1979.0221 111.8303 -206388.8079 17994.7836 118.0474 0.0000 34311.5423 -148989.0329 299.6512 -183300.5753 -148894.2138 298.7924 79.7022 112.7883 555916.6942 -48.6017 -48.9323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 PRESSURE: 12040 -49.4642 -141.844 150.182 -143.714 32.0956 91.1033 129.913 46.6854 6.10317 GPRESSURE: 12040 32.3301 -128.767 139.215 -77.3809 18.6818 12.2987 81.6198 44.2901 46.7158 PRESSAVG: 12040 75.1323 -66.5158 51.4948 -80.7571 151.276 51.8406 0.540823 17.319 13.0847 GPRESSAVG: 12040 73.8087 -61.4961 55.5215 -94.8053 145.631 48.3669 4.92691 18.4086 21.0214 TIMING: 12040 CPU: 36.9896, 0.00430545/step Wall: 36.9896, 0.00430545/step, 0.58358 hours remaining, 202.636719 MB of memory in use. ENERGY: 12040 773.2398 2086.2706 1957.5112 108.4365 -206239.8182 17954.6190 114.4668 0.0000 34173.8475 -149071.4266 298.4487 -183245.2741 -148973.2577 299.2839 -3.7551 32.5759 556057.4774 79.8310 80.1538 PRESSURE: 12080 -157.132 168.661 -40.3821 148.487 -126.624 164.014 -60.5406 63.1395 200.275 GPRESSURE: 12080 -121.879 86.3 -21.686 257.372 -90.2169 126.563 -23.4692 -15.5054 220.809 PRESSAVG: 12080 -90.9396 59.8782 45.5818 51.513 7.55129 33.6636 39.3604 -34.2988 79.0444 GPRESSAVG: 12080 -91.8702 62.0314 43.495 49.8032 8.82996 46.049 44.9722 -50.7362 78.94 TIMING: 12080 CPU: 37.1066, 0.00292418/step Wall: 37.1066, 0.00292418/step, 0.396324 hours remaining, 202.636719 MB of memory in use. ENERGY: 12080 755.0314 2130.9127 1989.6032 107.2832 -206226.4379 17956.4888 112.2722 0.0000 34130.3987 -149044.4477 298.0693 -183174.8464 -148944.8432 298.9164 -27.8268 2.9043 556828.2200 -1.4480 -1.3667 PRESSURE: 12120 -5.59567 119.643 27.0718 71.6427 15.6394 235.244 34.7228 159.844 -224.198 GPRESSURE: 12120 21.584 36.0156 48.2498 99.8608 25.6915 226.895 -20.7988 185.002 -173.793 PRESSAVG: 12120 -32.3159 183.148 8.2433 146.785 57.0462 172.985 -5.40485 75.4232 61.1722 GPRESSAVG: 12120 -27.6354 183.631 -5.3307 150.394 56.3715 173.137 -1.41776 79.154 58.6242 TIMING: 12120 CPU: 37.2236, 0.00292564/step Wall: 37.2236, 0.00292564/step, 0.396489 hours remaining, 202.636719 MB of memory in use. ENERGY: 12120 746.5105 2136.0997 1980.3976 113.2671 -206268.5653 17777.8517 109.8129 0.0000 34413.6547 -148990.9712 300.5430 -183404.6259 -148884.1612 299.5162 -71.3847 -42.1724 556608.3627 28.6342 29.1201 PRESSURE: 12160 -103.683 -51.3691 -8.57674 -118.541 259.456 -128.216 29.6987 -148.351 106.813 GPRESSURE: 12160 -49.0948 -61.4506 -58.1787 -100.245 265.055 -109.816 16.0653 -260.805 149.472 PRESSAVG: 12160 1.28457 -28.0719 50.9574 -84.1725 160.099 -65.2722 66.1277 -95.4233 -155.399 GPRESSAVG: 12160 2.57452 -31.5905 59.6073 -84.8161 160.698 -67.6893 59.4281 -97.4232 -155.89 TIMING: 12160 CPU: 37.3412, 0.00293953/step Wall: 37.3412, 0.00293953/step, 0.398339 hours remaining, 202.636719 MB of memory in use. ENERGY: 12160 735.0708 2073.2211 2003.4752 126.2909 -206415.9784 18081.2745 121.2894 0.0000 34265.1558 -149010.2007 299.2461 -183275.3565 -148911.2148 298.9076 87.5286 121.8107 557287.1046 1.9947 2.4611 PRESSURE: 12200 -136.414 -7.40306 -129.344 -39.8357 20.3389 35.7169 -55.2978 -1.22273 -57.9005 GPRESSURE: 12200 -76.2318 -114.251 -126.574 32.9433 56.0828 8.51166 -37.1978 26.9225 -38.3289 PRESSAVG: 12200 126.866 7.89204 -72.2408 -47.0953 13.837 33.6446 -15.2465 -0.58223 -4.83042 GPRESSAVG: 12200 129.268 11.3868 -63.3368 -50.0483 15.8192 26.5708 -19.6995 0.254587 -7.42061 TIMING: 12200 CPU: 37.459, 0.00294571/step Wall: 37.459, 0.00294571/step, 0.399144 hours remaining, 202.636719 MB of memory in use. ENERGY: 12200 727.9349 2114.5844 1983.9428 120.7865 -206071.2886 17750.1446 124.7697 0.0000 34287.7386 -148961.3873 299.4433 -183249.1258 -148859.6148 299.6451 -57.9919 -19.4926 556931.3323 45.2909 45.8890 PRESSURE: 12240 94.3606 -16.941 18.7453 18.2802 242.167 -0.806972 44.5576 -91.2639 76.9522 GPRESSURE: 12240 115.706 -106.766 19.752 28.7127 308.821 -46.9303 148.255 -58.8615 88.015 PRESSAVG: 12240 43.2993 -62.3199 -25.196 -63.611 -57.5223 -49.9647 19.6761 -121.755 -38.4875 GPRESSAVG: 12240 41.6719 -57.0218 -29.8914 -77.5122 -60.0668 -38.3785 23.9537 -120.682 -33.6024 TIMING: 12240 CPU: 37.5761, 0.00292615/step Wall: 37.5761, 0.00292615/step, 0.39646 hours remaining, 202.636719 MB of memory in use. ENERGY: 12240 750.8552 2076.0789 1986.1836 118.1904 -206297.9183 17921.4923 117.0495 0.0000 34317.9039 -149010.1645 299.7068 -183328.0684 -148911.6831 298.8868 137.8265 170.8472 556181.1288 -17.5702 -17.3324 PRESSURE: 12280 -159.494 -401.658 86.7989 -324.358 228.585 -55.3029 36.9328 -149.291 196.317 GPRESSURE: 12280 -87.7974 -325.849 18.7598 -299.063 237.988 -95.4055 49.6386 -127.952 217.711 PRESSAVG: 12280 -19.8994 -89.2778 70.8474 -23.0342 -10.7134 -58.4929 62.8382 -151.549 1.76578 GPRESSAVG: 12280 -25.7469 -94.7107 68.5787 -10.2456 -9.45494 -67.2198 63.4617 -142.782 6.4721 TIMING: 12280 CPU: 37.6929, 0.00292204/step Wall: 37.6929, 0.00292204/step, 0.395871 hours remaining, 202.636719 MB of memory in use. ENERGY: 12280 726.4665 2108.3927 1950.0431 98.5302 -206196.6985 17967.2038 114.9910 0.0000 34142.7116 -149088.3596 298.1768 -183231.0712 -148997.2803 299.1665 88.4695 122.6338 556311.6844 -9.6157 -9.5766 LDB: ============= START OF LOAD BALANCING ============== 41.1032 LDB: ============== END OF LOAD BALANCING =============== 41.1034 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41.1049 PRESSURE: 12320 -369.521 -22.4051 121.874 16.1521 -287.396 20.509 58.2479 -78.7192 -270.99 GPRESSURE: 12320 -322.604 -23.6354 120.582 -28.3018 -241.151 47.023 38.8063 -109.97 -268.387 PRESSAVG: 12320 -130.059 -143.081 115.402 -80.0872 139.964 9.72818 36.4138 -76.8593 -20.9266 GPRESSAVG: 12320 -126.031 -150.542 110.295 -69.5436 144.445 4.26564 37.1119 -75.3421 -31.669 TIMING: 12320 CPU: 37.8121, 0.00297857/step Wall: 37.8121, 0.00297857/step, 0.403498 hours remaining, 205.277344 MB of memory in use. ENERGY: 12320 739.1746 2092.5585 1988.7356 115.3272 -205672.2492 17392.4668 113.4543 0.0000 34042.4202 -149188.1121 297.3009 -183230.5323 -149091.8642 297.8868 -309.3023 -277.3809 556851.9146 -3.6740 -4.4186 PRESSURE: 12360 -197.817 -199.802 109.962 -167.632 -339.499 53.5361 178.54 -11.1196 -174.529 GPRESSURE: 12360 -119.943 -69.0876 74.4962 -175.451 -311.026 47.5097 228.141 -63.2813 -176.234 PRESSAVG: 12360 -72.6335 -108.155 124.305 -83.9509 -45.5433 9.35986 122.946 -85.8313 53.9364 GPRESSAVG: 12360 -67.7033 -96.8436 123.625 -87.554 -59.7377 17.1537 127.542 -90.1381 63.1001 TIMING: 12360 CPU: 37.9292, 0.0029276/step Wall: 37.9292, 0.0029276/step, 0.396559 hours remaining, 205.480469 MB of memory in use. ENERGY: 12360 733.1426 2123.6223 1982.9537 112.1733 -206086.7821 17591.2078 112.5783 0.0000 34204.6340 -149226.4700 298.7176 -183431.1041 -149130.0334 298.2112 -237.2816 -202.4009 555827.8264 -21.4135 -21.4470 LDB: ============= START OF LOAD BALANCING ============== 41.3973 LDB: Largest compute 4827 load 0.028776 is 24.7% of average load 0.116333 LDB: Average compute 0.001705 is 1.5% of average load 0.116333 LDB: TIME 41.3995 LOAD: AVG 0.116333 MAX 0.159464 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.48 MB LDB: TIME 41.3998 LOAD: AVG 0.116333 MAX 0.159464 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: TIME 41.3999 LOAD: AVG 0.116333 MAX 0.159464 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: ============== END OF LOAD BALANCING =============== 41.4017 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41.4057 PRESSURE: 12400 -127.803 149.255 32.6824 147.726 -131.655 155.746 224.882 116.755 -137.378 GPRESSURE: 12400 -109.589 161.056 63.1209 73.286 -88.8169 69.8189 250.94 175.834 -90.7945 PRESSAVG: 12400 -11.1988 -67.4833 -1.35535 -40.3312 -56.8798 54.3935 136.067 13.8719 -12.4657 GPRESSAVG: 12400 -17.8276 -67.2462 16.3355 -50.2986 -44.5789 54.6179 121.34 18.4082 -18.0508 TIMING: 12400 CPU: 38.0544, 0.00313057/step Wall: 38.0544, 0.00313057/step, 0.424018 hours remaining, 203.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12400 720.2311 2079.2197 1970.3589 106.7450 -206071.2410 17567.2699 118.6796 0.0000 34244.8473 -149263.8895 299.0688 -183508.7368 -149160.8685 299.2261 -132.2787 -96.4000 555120.5360 -26.8481 -26.8191 PRESSURE: 12440 -75.7635 -10.8745 42.3103 -35.8589 -275.99 59.5191 260.247 24.3929 -8.37806 GPRESSURE: 12440 6.09779 18.7689 95.6145 10.7823 -223.074 121.649 126.096 25.9023 -40.6611 PRESSAVG: 12440 -35.7273 95.8218 -112.317 77.7184 -43.1775 153.527 110.56 110.447 53.4837 GPRESSAVG: 12440 -34.551 88.3171 -117.454 82.5294 -48.1598 150.143 116.452 111.177 56.4578 TIMING: 12440 CPU: 38.1714, 0.00292537/step Wall: 38.1714, 0.00292536/step, 0.396192 hours remaining, 203.808594 MB of memory in use. ENERGY: 12440 758.1900 2058.6408 2002.8295 118.8703 -206246.3407 17769.4994 126.0618 0.0000 34142.5173 -149269.7317 298.1751 -183412.2490 -149169.3949 298.3139 -120.0438 -85.8790 555806.8451 -8.4737 -8.7510 PRESSURE: 12480 113.521 198.628 -105.175 124.573 -137.104 145.627 -28.709 119.264 -83.7223 GPRESSURE: 12480 146.719 263.356 -124.134 31.821 -39.4743 148.428 -78.8219 110.947 -105.863 PRESSAVG: 12480 10.3957 82.0896 -69.5026 33.1147 -86.1106 105.644 74.3558 78.8169 66.3854 GPRESSAVG: 12480 13.7386 88.6996 -76.4821 34.8087 -82.1582 103.435 78.4233 78.3108 58.2719 TIMING: 12480 CPU: 38.287, 0.00288984/step Wall: 38.287, 0.00288984/step, 0.391349 hours remaining, 203.808594 MB of memory in use. ENERGY: 12480 729.7512 2087.9421 1994.2877 127.5067 -206240.2672 17881.7453 120.9994 0.0000 34077.5626 -149220.4723 297.6078 -183298.0349 -149114.1964 297.9262 -35.7683 0.4607 555228.5427 -3.1098 -3.3826 PRESSURE: 12520 96.7391 -119.462 -64.7816 -151.748 67.6662 116.549 -73.7946 72.2932 -156.474 GPRESSURE: 12520 133.633 -124.757 -65.6516 -154.73 90.6142 118.534 -112.873 107.241 -102.557 PRESSAVG: 12520 216.414 -11.8676 0.657751 -71.177 -147.443 163.526 28.2009 131.76 -9.25427 GPRESSAVG: 12520 213.43 -24.3266 3.39583 -70.3596 -145.795 174.835 20.564 127.062 -8.34332 TIMING: 12520 CPU: 38.403, 0.00289976/step Wall: 38.403, 0.00289976/step, 0.392659 hours remaining, 203.808594 MB of memory in use. ENERGY: 12520 703.0203 2068.3200 1991.1693 115.6122 -206254.8362 17934.9219 115.1289 0.0000 34062.5515 -149264.1122 297.4767 -183326.6637 -149171.3818 298.4602 2.6439 40.5632 555863.4621 19.9056 19.7636 PRESSURE: 12560 16.0864 -32.221 -191.282 -26.3471 -2.1496 -4.36264 -200.672 -75.8315 64.9538 GPRESSURE: 12560 21.8654 5.46823 -221.869 -20.8856 62.1731 7.32662 -185.738 -43.2651 91.8552 PRESSAVG: 12560 49.0878 -9.90709 -69.0112 -20.9207 -27.2562 132.223 -82.199 57.7518 0.734776 GPRESSAVG: 12560 51.3029 2.79522 -64.9608 -28.6976 -29.3941 130.237 -83.1957 63.6527 0.441348 TIMING: 12560 CPU: 38.5195, 0.00291185/step Wall: 38.5195, 0.00291185/step, 0.394265 hours remaining, 203.808594 MB of memory in use. ENERGY: 12560 743.8639 2087.2045 1997.3885 120.5605 -206499.5817 18039.8706 121.8725 0.0000 34138.3927 -149250.4286 298.1391 -183388.8213 -149155.7537 297.4130 26.2969 58.6313 555622.8227 7.5221 7.4500 PRESSURE: 12600 -99.2567 62.6667 91.4699 99.0554 233.46 -166.572 54.2477 -169.146 61.3758 GPRESSURE: 12600 -53.2033 24.1307 28.2999 34.7935 246.167 -125.421 75.6444 -76.4023 95.8641 PRESSAVG: 12600 -14.0569 -32.4696 -83.6362 -14.0022 46.0714 2.46785 -98.0068 -36.4929 56.2643 GPRESSAVG: 12600 -18.6346 -35.2344 -77.4906 -11.7314 45.7401 -6.85264 -102.669 -30.6437 61.7648 TIMING: 12600 CPU: 38.6361, 0.00291488/step Wall: 38.6361, 0.00291488/step, 0.394643 hours remaining, 203.808594 MB of memory in use. ENERGY: 12600 719.6900 2101.7630 1966.7544 115.7937 -206495.7732 17937.6162 126.5819 0.0000 34295.7109 -149231.8631 299.5130 -183527.5740 -149128.8081 298.7622 65.1931 96.2759 555191.5135 29.4263 29.6234 PRESSURE: 12640 -205.459 -188.537 -88.8709 -134.776 -21.1758 -192.194 -83.3726 -153.573 -175.196 GPRESSURE: 12640 -171.203 -182.51 -84.3581 -155.728 54.27 -240.571 -104.227 -105.247 -180.6 PRESSAVG: 12640 -25.4037 -131.441 9.24086 -72.7844 -27.7015 -49.1779 -21.6322 -23.0314 59.1002 GPRESSAVG: 12640 -19.4271 -127.758 -2.35559 -73.5607 -32.0927 -41.2124 -17.2168 -27.1663 59.2461 TIMING: 12640 CPU: 38.7531, 0.00292567/step Wall: 38.7531, 0.00292567/step, 0.396071 hours remaining, 203.808594 MB of memory in use. ENERGY: 12640 772.2410 2081.1649 1972.8791 110.3142 -206134.6723 17646.9476 119.1095 0.0000 34165.1423 -149266.8736 298.3727 -183432.0159 -149175.4496 299.6378 -133.9435 -99.1778 555891.2658 1.9983 2.5754 PRESSURE: 12680 198.535 -139.716 -37.5687 -164.505 80.1255 -47.0027 31.9789 25.1336 41.4978 GPRESSURE: 12680 182.355 -174.805 -128.107 -197.699 146.888 -84.7293 70.722 -11.8088 90.7089 PRESSAVG: 12680 -65.6692 -118.055 -161.528 -107.435 -23.0785 -76.4596 -123.605 -27.0624 -96.7448 GPRESSAVG: 12680 -68.8888 -131.437 -158.156 -100.292 -18.2226 -76.8631 -123.216 -39.5335 -97.6976 TIMING: 12680 CPU: 38.8694, 0.00290725/step Wall: 38.8694, 0.00290725/step, 0.393545 hours remaining, 203.808594 MB of memory in use. ENERGY: 12680 715.3953 2102.8827 1983.0314 113.6524 -206478.3196 17895.3195 114.6852 0.0000 34354.7550 -149198.5980 300.0286 -183553.3530 -149104.0471 299.3520 106.7195 139.9839 555826.6683 -61.8308 -61.6030 PRESSURE: 12720 -126.413 208.647 57.085 130.398 -81.8512 -10.6803 118.609 104.873 39.6268 GPRESSURE: 12720 -74.918 144.225 0.945362 170.625 -71.1032 13.4556 168.858 94.8557 79.4961 PRESSAVG: 12720 21.0638 41.2015 49.6228 -7.49704 -30.9032 -22.7206 118.194 78.6465 112.869 GPRESSAVG: 12720 18.2521 53.5621 55.4461 -13.0541 -34.3903 -33.0655 117.121 81.8783 119.085 TIMING: 12720 CPU: 38.9864, 0.00292513/step Wall: 38.9864, 0.00292512/step, 0.395932 hours remaining, 203.808594 MB of memory in use. ENERGY: 12720 708.7198 2078.1684 2009.2372 117.4782 -206404.6050 17846.9735 117.2673 0.0000 34317.7426 -149209.0180 299.7054 -183526.7606 -149117.0412 298.7232 -56.2124 -22.1750 555984.9522 34.3433 34.3157 PRESSURE: 12760 104.702 -7.31405 107.393 -130.429 -102.856 180.344 107.147 159.795 -97.058 GPRESSURE: 12760 110.331 4.09018 8.12786 -125.353 3.31063 203.688 58.8343 63.854 -112.231 PRESSAVG: 12760 15.5025 67.8424 -17.4608 -37.1783 -78.1889 96.6692 25.1364 149.356 -3.97006 GPRESSAVG: 12760 23.8606 75.5234 -22.2093 -37.828 -79.868 95.4069 30.1087 158.979 -10.2369 TIMING: 12760 CPU: 39.1024, 0.00289895/step Wall: 39.1024, 0.00289895/step, 0.392357 hours remaining, 203.808594 MB of memory in use. ENERGY: 12760 775.8394 2123.1504 1975.4505 125.7789 -206236.2135 17717.0301 120.7122 0.0000 34253.5882 -149144.6638 299.1451 -183398.2520 -149051.9004 298.9510 -31.7374 0.4705 555826.1024 -22.2188 -22.0814 PRESSURE: 12800 -206.871 -79.349 12.4067 -197.417 12.3946 181.969 -70.2757 22.3409 61.96 GPRESSURE: 12800 -148.363 -44.1552 68.4317 -136.542 5.18433 171.12 -76.0949 71.7167 104.339 PRESSAVG: 12800 56.1947 -0.997554 101.289 -132.117 -106.43 153.172 48.9065 67.2821 163.396 GPRESSAVG: 12800 54.0355 -7.84911 100.98 -126.012 -102.481 160.014 53.8478 59.2534 160.881 TIMING: 12800 CPU: 39.2205, 0.00295305/step Wall: 39.2205, 0.00295305/step, 0.399646 hours remaining, 203.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12800 735.1826 2097.4471 2002.3026 116.5610 -206002.9362 17608.9268 121.5294 0.0000 34173.8282 -149147.1585 298.4485 -183320.9867 -149048.4993 298.6631 -44.1721 -12.9469 555594.1876 37.7204 37.4783 PRESSURE: 12840 -116.792 138.814 -120.698 54.5413 -245.106 264.885 -225.144 16.1137 15.0646 GPRESSURE: 12840 -82.0162 116.076 -72.1994 55.4382 -188.457 343.261 -203.263 11.4763 31.2416 PRESSAVG: 12840 -75.7284 28.154 31.3537 -70.3426 -58.2147 84.3284 -60.9716 -129.193 -17.5765 GPRESSAVG: 12840 -74.0415 30.6779 25.3395 -73.103 -61.778 88.5248 -59.1042 -127.883 -15.6857 TIMING: 12840 CPU: 39.3369, 0.00291101/step Wall: 39.3369, 0.00291101/step, 0.393924 hours remaining, 203.808594 MB of memory in use. ENERGY: 12840 718.3458 2068.7130 1982.5228 116.2496 -205842.5187 17496.9627 116.4267 0.0000 34116.4032 -149226.8949 297.9470 -183343.2980 -149133.6565 299.1502 -115.6110 -79.7440 555848.4833 -50.5065 -50.5017 PRESSURE: 12880 -13.7698 -122.148 183.542 -151.383 167.187 108.976 122.489 -107.187 144.38 GPRESSURE: 12880 0.803121 -113.521 190.535 -179.948 235.473 108.114 107.481 -48.8575 159.316 PRESSAVG: 12880 30.7743 10.4408 20.0194 -40.1266 -14.9835 222.439 -64.8686 -29.7923 -55.5391 GPRESSAVG: 12880 29.699 6.93787 20.9377 -40.9444 -14.5006 213.417 -60.7267 -22.124 -55.6249 TIMING: 12880 CPU: 39.4516, 0.00286657/step Wall: 39.4516, 0.00286657/step, 0.387879 hours remaining, 203.808594 MB of memory in use. ENERGY: 12880 753.2386 2055.3126 1990.3136 122.9563 -206398.1896 17818.9742 116.0584 0.0000 34207.3651 -149333.9707 298.7414 -183541.3357 -149237.5091 299.3024 99.2656 131.8642 554564.1689 -13.2494 -13.4755 PRESSURE: 12920 31.816 58.7085 -95.7207 18.712 -0.483381 111.975 -83.9371 75.8137 29.7293 GPRESSURE: 12920 69.4642 23.5022 -70.478 -16.9329 -7.42364 95.4104 -88.1488 85.1365 108.457 PRESSAVG: 12920 -9.81959 9.70357 26.0975 -18.6841 137.377 125.824 -1.05772 -23.7332 47.6334 GPRESSAVG: 12920 -15.3608 13.4288 25.879 -17.0231 137.303 128.623 -3.66944 -28.0237 53.1131 TIMING: 12920 CPU: 39.5672, 0.00288968/step Wall: 39.5672, 0.00288968/step, 0.390974 hours remaining, 203.808594 MB of memory in use. ENERGY: 12920 725.6128 2037.8169 1977.0668 130.9886 -206154.5538 17812.8810 111.5301 0.0000 34058.5880 -149300.0695 297.4421 -183358.6575 -149206.6396 298.7711 20.3540 56.8327 555340.1243 58.3969 58.3519 PRESSURE: 12960 -122.006 -102.576 -124.344 -108.979 202.1 -138.628 -36.5169 1.50781 36.7025 GPRESSURE: 12960 -73.248 -188.046 -192.877 -80.1363 223.023 -189.54 -122.628 -54.6129 67.0134 PRESSAVG: 12960 -30.088 -49.4287 -166.911 -79.3691 153.345 -5.17303 -103.592 69.6916 -13.3553 GPRESSAVG: 12960 -25.1054 -59.2552 -166.8 -80.3407 150.915 -8.44044 -107.719 69.1499 -16.1773 TIMING: 12960 CPU: 39.682, 0.00287074/step Wall: 39.682, 0.00287074/step, 0.388379 hours remaining, 203.902344 MB of memory in use. ENERGY: 12960 766.3468 2068.2337 2002.1375 113.0231 -206501.7004 18016.0143 116.2369 0.0000 34052.1499 -149367.5581 297.3859 -183419.7081 -149268.0079 298.7677 38.9320 72.2627 555835.7212 36.6339 36.5441 WRITING COORDINATES TO DCD FILE Equilibration.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: 13000 -73.1723 78.1413 -160.377 153.552 -145.41 -352.048 -96.5458 -211.811 230.005 GPRESSURE: 13000 0.386565 129.195 -135.087 177.856 -101.239 -289.054 -40.8087 -217.433 219.443 PRESSAVG: 13000 -58.0853 -28.4393 -77.3927 7.20987 -52.8834 -154.46 8.02976 -16.7092 171.635 GPRESSAVG: 13000 -57.1101 -27.0043 -71.8842 14.4927 -53.5064 -150.989 1.21052 -19.6682 171.188 TIMING: 13000 CPU: 39.8124, 0.00325891/step Wall: 39.8124, 0.00325891/step, 0.440858 hours remaining, 203.902344 MB of memory in use. ENERGY: 13000 761.9892 2104.1461 1988.9494 123.4413 -206644.2017 18009.5910 119.9496 0.0000 34186.5577 -149349.5775 298.5597 -183536.1352 -149251.0632 299.0825 3.8074 39.5300 555595.6415 20.2222 20.1904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 PRESSURE: 13040 -477.621 -154.826 122.945 -21.0353 -234.073 -38.7941 85.9677 29.5566 -132.476 GPRESSURE: 13040 -473.791 -260.177 160.679 130.151 -184.81 -80.4726 20.7324 109.765 -100.981 PRESSAVG: 13040 -205.632 -57.7503 9.43291 54.9689 29.8971 -157.75 22.3606 -39.4283 136.952 GPRESSAVG: 13040 -209.72 -56.2667 6.99881 48.0053 35.0663 -152.984 21.6814 -36.1117 135.345 TIMING: 13040 CPU: 39.9312, 0.00297141/step Wall: 39.9312, 0.00297142/step, 0.401934 hours remaining, 203.902344 MB of memory in use. ENERGY: 13040 752.0160 2063.9881 1983.0267 118.3245 -206130.5349 17616.8495 118.8409 0.0000 34128.6561 -149348.8330 298.0540 -183477.4891 -149253.8471 299.2424 -281.3904 -253.1939 556848.0285 -12.9276 -13.1026 PRESSURE: 13080 -125.84 -214.922 199.298 -113.012 -94.6435 216.07 82.9154 64.9007 -111.816 GPRESSURE: 13080 -114.784 -208.914 165.981 -116.404 -0.102647 248.231 -6.56537 40.2753 -111.25 PRESSAVG: 13080 -84.5285 -113.007 113.901 10.8343 -9.61174 90.4245 30.8684 35.6068 -52.4641 GPRESSAVG: 13080 -88.9927 -108.824 110.673 9.66812 -2.7805 96.6757 29.1868 28.731 -55.2671 TIMING: 13080 CPU: 40.0489, 0.00294176/step Wall: 40.0489, 0.00294175/step, 0.397889 hours remaining, 203.902344 MB of memory in use. ENERGY: 13080 728.3031 2059.5405 1998.2802 114.3576 -206233.3070 17779.5848 108.2090 0.0000 34013.1623 -149431.8694 297.0454 -183445.0317 -149337.8496 297.2376 -110.7664 -75.3786 557041.8582 -48.8681 -49.0134 PRESSURE: 13120 -224.625 34.2089 75.0469 39.8427 113.235 177.078 -15.3764 -30.7479 -169.539 GPRESSURE: 13120 -233.279 31.1222 31.7914 -34.3404 215.007 133.083 12.979 -65.0061 -164.455 PRESSAVG: 13120 -59.2826 -110.505 123.778 -54.7433 48.4441 259.658 10.2441 76.7505 -57.8711 GPRESSAVG: 13120 -56.9033 -118.212 131.339 -50.5702 41.9782 250.328 15.4965 77.2149 -53.7987 TIMING: 13120 CPU: 40.1657, 0.00291981/step Wall: 40.1657, 0.00291982/step, 0.394889 hours remaining, 203.902344 MB of memory in use. ENERGY: 13120 772.7996 2065.9460 1981.3873 125.1717 -206174.1137 17659.6385 106.4445 0.0000 33994.8088 -149467.9174 296.8851 -183462.7262 -149370.0880 297.4514 -93.6429 -60.9090 556848.9872 -22.9032 -22.9080 PRESSURE: 13160 -280.421 219.278 110.007 157.729 -89.5227 198.863 8.6484 38.4924 -121.578 GPRESSURE: 13160 -286.07 259.099 156.544 171.273 -35.9286 158.004 41.412 37.8097 -56.064 PRESSAVG: 13160 -0.942051 84.2973 98.4173 41.1495 46.8311 222.82 -1.70277 34.5869 -17.2801 GPRESSAVG: 13160 -4.44657 91.9045 101.969 32.4491 49.1207 223.398 -5.23622 30.1654 -16.4253 TIMING: 13160 CPU: 40.2834, 0.00294388/step Wall: 40.2834, 0.00294388/step, 0.398111 hours remaining, 203.902344 MB of memory in use. ENERGY: 13160 755.3731 2100.2123 1991.2449 129.3595 -206458.2000 17727.3257 106.7478 0.0000 34227.5250 -149420.4117 298.9175 -183647.9367 -149327.7499 298.1744 -163.8406 -126.0210 556548.9040 9.5363 9.4163 PRESSURE: 13200 -120.747 104.684 176.325 34.3101 -120.04 150.213 117.085 30.6169 -5.86038 GPRESSURE: 13200 -100.059 96.3702 216.362 116.148 -56.8243 115.29 124.167 112.763 12.2546 PRESSAVG: 13200 -27.2568 188.094 61.5338 131.451 47.8167 158.617 -15.0525 23.7657 -8.79389 GPRESSAVG: 13200 -26.0052 179.23 57.7082 134.77 46.2197 159.98 -17.4187 26.5096 -8.30379 TIMING: 13200 CPU: 40.3989, 0.00288724/step Wall: 40.3989, 0.00288724/step, 0.390419 hours remaining, 203.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13200 714.4646 2110.4213 2015.1919 119.5460 -206237.1229 17728.1864 110.8680 0.0000 34079.1046 -149359.3402 297.6213 -183438.4447 -149262.0073 298.3051 -82.2159 -48.2097 557177.1723 3.9220 3.9702 PRESSURE: 13240 -85.6425 50.8693 -112.588 -12.927 -86.6589 10.4995 -153.617 -100.946 38.7046 GPRESSURE: 13240 -76.1986 -13.666 -103.34 24.7254 -42.2523 -10.1437 -140.473 -174.695 94.9242 PRESSAVG: 13240 17.2456 16.1264 -18.77 -59.423 -18.3503 141.112 -62.0863 16.1451 4.55559 GPRESSAVG: 13240 19.5222 25.8486 -16.3886 -55.4003 -18.1106 142.819 -49.774 21.1276 2.47182 TIMING: 13240 CPU: 40.5157, 0.00292048/step Wall: 40.5157, 0.00292048/step, 0.394882 hours remaining, 203.902344 MB of memory in use. ENERGY: 13240 762.0647 2091.4149 1955.8134 109.8474 -206460.0391 17868.5219 105.3466 0.0000 34169.5840 -149397.4463 298.4115 -183567.0302 -149303.1949 298.3376 -44.5322 -7.8422 556736.1277 1.1503 1.2945 PRESSURE: 13280 -119.234 -148.675 70.9965 -125.656 -44.7858 119.805 41.9074 -18.95 -1.28182 GPRESSURE: 13280 -61.3221 -111.947 104.73 -172.502 -73.1578 49.6419 6.38745 -12.4952 61.3103 PRESSAVG: 13280 -15.9533 -9.60781 49.4755 -27.7147 36.3128 -24.2698 0.628475 -140.605 43.8675 GPRESSAVG: 13280 -18.6805 -14.8346 45.5077 -27.4408 29.7958 -31.7201 -1.57321 -147.553 54.0458 TIMING: 13280 CPU: 40.6317, 0.00289966/step Wall: 40.6317, 0.00289966/step, 0.392035 hours remaining, 203.902344 MB of memory in use. ENERGY: 13280 725.4302 2072.5106 1980.8680 119.5951 -206431.9766 17673.6617 100.9910 0.0000 34366.0391 -149392.8809 300.1272 -183758.9200 -149299.0602 298.9927 -55.1004 -24.3899 556583.3627 21.4090 21.7204 PRESSURE: 13320 75.8644 -195.263 103.613 -114.71 -32.4059 44.2702 106.299 -31.0155 -155.432 GPRESSURE: 13320 138.656 -125.34 64.4391 -90.9447 -52.7068 17.5747 169.969 38.1554 -104.15 PRESSAVG: 13320 -21.2054 -65.819 28.8338 -9.9087 -63.2588 -4.24209 22.1148 -111.361 -84.9555 GPRESSAVG: 13320 -17.634 -56.5569 32.1802 -14.592 -57.6195 -0.641238 12.4611 -104.265 -95.1742 TIMING: 13320 CPU: 40.7491, 0.00293338/step Wall: 40.7491, 0.00293338/step, 0.39656 hours remaining, 203.902344 MB of memory in use. ENERGY: 13320 746.4757 2117.6509 1970.6467 121.3777 -206280.6391 17825.2469 111.0815 0.0000 34148.4106 -149239.7490 298.2266 -183388.1596 -149142.6335 298.6375 -37.3246 -6.0669 556415.5051 -56.4732 -56.8092 PRESSURE: 13360 96.8009 -229.06 131.499 -141.254 161.759 -23.9245 49.1198 8.36689 293.366 GPRESSURE: 13360 137.543 -263.185 170.556 -147.051 146.764 -75.5733 72.0743 18.2992 362.171 PRESSAVG: 13360 23.7408 -115.117 126.933 -28.5525 12.8216 -32.229 112.19 -50.2096 39.0752 GPRESSAVG: 13360 20.3774 -120.851 117.297 -27.3553 14.8118 -29.7556 117.672 -69.0628 38.1662 TIMING: 13360 CPU: 40.8658, 0.00291931/step Wall: 40.8658, 0.00291931/step, 0.394626 hours remaining, 203.902344 MB of memory in use. ENERGY: 13360 740.0941 2149.4078 1971.6976 127.6357 -206874.3765 18272.7933 109.9435 0.0000 34288.4964 -149214.3082 299.4500 -183502.8046 -149122.9207 298.5891 183.9752 215.4928 555940.5104 25.2125 24.4518 PRESSURE: 13400 163.273 -179.055 291.922 -100.401 196.361 -70.1514 146.167 -25.0559 -122.133 GPRESSURE: 13400 165.019 -195.175 212.865 -77.1178 267.466 -49.7599 203.537 1.22775 -101.563 PRESSAVG: 13400 -36.9082 -118.801 219.952 -36.5336 78.602 -64.9643 105.411 -33.3816 73.3599 GPRESSAVG: 13400 -34.5197 -117.13 228.355 -35.6229 75.997 -63.8258 107.025 -11.4201 73.2014 TIMING: 13400 CPU: 40.983, 0.00292929/step Wall: 40.983, 0.00292929/step, 0.395943 hours remaining, 203.902344 MB of memory in use. ENERGY: 13400 781.3476 2127.9550 1974.7830 116.0328 -206399.0014 17976.1489 103.0929 0.0000 34092.6214 -149227.0199 297.7393 -183319.6413 -149130.7184 299.4387 79.1670 110.3072 556552.6925 38.3512 38.2262 PRESSURE: 13440 184.127 89.1883 12.2055 128.367 -91.5113 -178.558 -94.1186 -68.2819 159.637 GPRESSURE: 13440 240.244 50.3745 -98.9803 114.589 -60.5149 -244.392 37.8003 -33.2707 172.992 PRESSAVG: 13440 99.0315 -98.4079 201.952 -38.2868 -66.7227 -91.7038 57.4007 -10.0286 1.16287 GPRESSAVG: 13440 93.4799 -110.851 193.096 -37.5109 -63.7243 -90.0015 65.5267 -13.6557 4.2073 TIMING: 13440 CPU: 41.0992, 0.00290586/step Wall: 41.0992, 0.00290586/step, 0.392743 hours remaining, 203.902344 MB of memory in use. ENERGY: 13440 748.5320 2085.6817 1979.2197 112.3403 -206266.7451 17851.4886 107.1684 0.0000 34236.3229 -149145.9915 298.9943 -183382.3143 -149046.3488 298.7337 84.0841 117.5739 556729.6029 11.1572 11.3210 PRESSURE: 13480 -117.303 -5.13548 -168.109 -0.986147 -148.516 -30.7967 -214.237 60.8574 -240.083 GPRESSURE: 13480 -110.559 -54.0061 -229.591 42.5069 -86.3809 -80.093 -206.911 101.045 -206.978 PRESSAVG: 13480 73.7019 32.868 -12.8417 55.0077 65.8778 -70.9017 -93.4622 25.6991 -93.8245 GPRESSAVG: 13480 75.1454 41.888 -2.51344 49.4079 64.9225 -77.4805 -109.805 22.5177 -94.2502 TIMING: 13480 CPU: 41.2153, 0.00290137/step Wall: 41.2153, 0.00290137/step, 0.392104 hours remaining, 203.902344 MB of memory in use. ENERGY: 13480 737.4115 2112.8521 1989.1816 109.0815 -205827.8271 17531.6165 123.3744 0.0000 34069.3529 -149154.9565 297.5361 -183224.3094 -149059.6192 298.6826 -168.6341 -134.6395 557714.2240 15.2517 15.2726 PRESSURE: 13520 34.3225 -64.6854 -108.46 -102.015 -176.024 -249.172 -64.027 -123.258 -176.251 GPRESSURE: 13520 83.8741 -91.2696 -179.686 -160.922 -183.825 -178.518 -1.58573 -208.416 -103.481 PRESSAVG: 13520 134.73 -88.4223 -124.402 -109.212 -152.536 -134.329 -119.053 -12.0724 8.34692 GPRESSAVG: 13520 148.63 -88.8939 -129.963 -105.764 -159.668 -126.762 -110.936 -11.9661 2.4782 TIMING: 13520 CPU: 41.3316, 0.00290751/step Wall: 41.3316, 0.0029075/step, 0.392901 hours remaining, 203.902344 MB of memory in use. ENERGY: 13520 743.2915 2125.2692 2008.5717 104.6887 -205986.1071 17756.5855 116.5246 0.0000 33937.3075 -149193.8683 296.3829 -183131.1758 -149095.0445 298.4727 -105.9841 -67.8105 557899.0947 -3.1529 -2.8533 PRESSURE: 13560 -88.991 111.705 -331.569 81.7738 -165.154 -199.818 -228.007 -54.6742 75.5851 GPRESSURE: 13560 -40.8038 155.913 -287.901 124.112 -101.856 -322.732 -259.178 86.6839 66.5371 PRESSAVG: 13560 134.009 87.4723 -185.394 58.2502 -55.1761 -99.8784 -103.852 20.6396 -29.8968 GPRESSAVG: 13560 123.632 88.0555 -175.413 53.2934 -45.0415 -103.523 -103.288 21.7597 -30.3909 TIMING: 13560 CPU: 41.4466, 0.00287609/step Wall: 41.4466, 0.00287609/step, 0.388624 hours remaining, 203.902344 MB of memory in use. ENERGY: 13560 726.3513 2063.6999 2008.6997 122.5114 -206336.7737 17916.2733 110.9198 0.0000 34229.9333 -149158.3851 298.9385 -183388.3183 -149059.6060 298.2501 -59.5198 -25.3742 557802.1533 16.3121 16.0666 PRESSURE: 13600 6.04001 -45.6432 -109.587 -66.3129 -38.6381 -121.833 1.06032 -9.00664 -281.368 GPRESSURE: 13600 56.4719 -17.5237 -116.081 -49.8251 -34.4518 -121.657 -16.7353 0.420526 -247.465 PRESSAVG: 13600 -71.7423 67.3137 -244.794 36.286 72.5873 -289.347 -137.503 -146.333 -73.7688 GPRESSAVG: 13600 -71.8714 67.2282 -253.184 39.0279 71.0831 -289.745 -134.4 -135.572 -73.5312 TIMING: 13600 CPU: 41.5637, 0.00292611/step Wall: 41.5637, 0.00292611/step, 0.39535 hours remaining, 203.902344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13600 764.8938 2109.3090 1991.3490 126.7780 -206347.1257 17714.3373 104.7962 0.0000 34371.9812 -149163.6812 300.1791 -183535.6624 -149070.4307 299.3019 -104.6553 -75.1483 556803.8598 -24.3079 -24.7732 PRESSURE: 13640 -97.6625 -68.0733 -105.314 -78.2066 45.0973 10.8067 -68.4938 31.4888 138.999 GPRESSURE: 13640 -68.3438 -84.4154 -94.0052 -87.8806 82.5465 25.9205 -67.7663 94.199 164.986 PRESSAVG: 13640 -77.7575 -9.53682 -141.094 -22.0261 -44.1871 -72.3992 -51.7954 -28.3171 107.712 GPRESSAVG: 13640 -80.1146 -12.1656 -137.238 -14.1254 -48.2095 -76.1409 -54.2662 -36.0801 114.082 TIMING: 13640 CPU: 41.6816, 0.00294765/step Wall: 41.6816, 0.00294765/step, 0.398228 hours remaining, 203.906250 MB of memory in use. ENERGY: 13640 752.7057 2142.1844 1981.0738 104.0510 -206538.6305 18071.5655 108.4581 0.0000 34298.2424 -149080.3496 299.5351 -183378.5920 -148972.6795 299.4828 28.8112 59.7296 556038.2467 -4.7443 -4.7473 PRESSURE: 13680 216.086 -58.3677 -46.8284 -2.6936 -165.803 -119.205 -47.6529 -109.545 168.685 GPRESSURE: 13680 282.661 -133.768 -12.4512 65.312 -172.45 -134.357 -120.779 -70.4876 204.938 PRESSAVG: 13680 -16.6864 -1.85839 -72.6804 27.8678 -41.5414 -96.0883 -72.3432 -78.3649 89.3031 GPRESSAVG: 13680 -8.70106 -0.698567 -80.6586 31.5271 -39.8131 -98.2811 -68.4707 -75.0666 79.8054 TIMING: 13680 CPU: 41.7978, 0.00290507/step Wall: 41.7978, 0.00290507/step, 0.392443 hours remaining, 203.906250 MB of memory in use. ENERGY: 13680 733.1544 2087.1871 1984.8082 89.6650 -206252.6907 17912.3802 112.7897 0.0000 34274.7113 -149057.9949 299.3296 -183332.7062 -148957.1227 299.8777 72.9893 105.0499 556898.8160 10.3584 10.4304 PRESSURE: 13720 2.26809 -80.7613 -156.329 -29.995 -144.567 -127.53 -76.1361 -97.5844 -196.046 GPRESSURE: 13720 19.54 -153.024 -42.5821 28.9097 -110.333 -151.587 -72.2945 -115.57 -160.006 PRESSAVG: 13720 63.8513 -155.409 -154.245 -93.0309 -26.7533 -26.8998 -108.312 1.50334 -3.66423 GPRESSAVG: 13720 61.2049 -150.408 -149.529 -99.1323 -30.4122 -25.7997 -109.841 -7.73586 0.976178 TIMING: 13720 CPU: 41.913, 0.0028794/step Wall: 41.913, 0.0028794/step, 0.388943 hours remaining, 203.906250 MB of memory in use. ENERGY: 13720 742.0149 2055.5680 1998.4736 113.3600 -206034.8669 17754.8329 114.0263 0.0000 34177.7975 -149078.7938 298.4832 -183256.5913 -148982.9595 299.7600 -112.7818 -83.5998 557621.3714 11.1446 10.5896 PRESSURE: 13760 -235.007 49.9238 -35.6396 107.947 -171.976 -22.9126 13.7742 -9.09337 -170.323 GPRESSURE: 13760 -96.4817 45.5454 -113.466 95.5368 -125.997 17.4394 31.8047 4.30029 -250.242 PRESSAVG: 13760 93.8908 -6.11169 -50.9212 37.8534 -44.6469 -30.7918 6.94717 -28.4221 25.4502 GPRESSAVG: 13760 93.3772 -16.8592 -51.2254 42.5059 -39.7239 -34.5888 8.79098 -16.6965 22.2303 TIMING: 13760 CPU: 42.0286, 0.00289042/step Wall: 42.0286, 0.00289042/step, 0.3904 hours remaining, 203.906250 MB of memory in use. ENERGY: 13760 765.9644 2094.7503 1986.3606 115.1340 -206059.6278 17717.5720 114.1093 0.0000 34261.7441 -149003.9929 299.2163 -183265.7371 -148904.5449 299.2375 -192.4353 -157.5734 557657.3791 24.8980 25.2945 PRESSURE: 13800 -135.236 53.1363 114.453 89.6848 -93.6482 -19.9287 97.6375 48.3589 -37.6029 GPRESSURE: 13800 -119.483 67.7543 152.801 69.1869 -27.3898 -44.195 190.8 14.2558 -29.8642 PRESSAVG: 13800 -87.1477 105.993 -32.2551 158.022 -85.6573 -4.51124 -9.34669 56.3217 -12.0969 GPRESSAVG: 13800 -88.0441 111.669 -35.7307 150.751 -89.7151 1.02633 -12.8813 49.822 -8.18175 TIMING: 13800 CPU: 42.145, 0.0029091/step Wall: 42.145, 0.0029091/step, 0.39289 hours remaining, 203.906250 MB of memory in use. ENERGY: 13800 758.2162 2097.4108 1974.5970 115.8381 -205781.0862 17640.5524 112.1036 0.0000 34163.2869 -148919.0812 298.3565 -183082.3681 -148825.4761 298.8446 -88.8292 -58.9122 557769.0453 -61.6340 -61.9803 PRESSURE: 13840 -272.385 -81.0583 65.2923 -88.1031 -206.076 -36.4831 57.1538 37.9476 10.1863 GPRESSURE: 13840 -252.109 19.7858 -2.94792 -104.387 -155.949 -43.4353 161.917 72.886 49.0531 PRESSAVG: 13840 -3.12258 -1.49042 89.3436 10.6023 28.9084 -8.46359 73.7165 62.8895 53.4129 GPRESSAVG: 13840 -11.5539 3.58517 94.7684 7.869 36.6655 1.64997 66.2702 53.245 55.9172 TIMING: 13840 CPU: 42.2609, 0.00289784/step Wall: 42.2609, 0.00289783/step, 0.391337 hours remaining, 203.906250 MB of memory in use. ENERGY: 13840 720.4749 2093.7811 1975.7431 113.0936 -205838.0937 17615.6926 120.7389 0.0000 34298.1404 -148900.4292 299.5342 -183198.5696 -148804.3508 299.7613 -156.0913 -119.6685 557875.7769 26.3996 27.0096 PRESSURE: 13880 -192.18 -54.2243 -133.498 -68.8199 110.283 -125.062 -34.1121 -83.322 144.89 GPRESSURE: 13880 -159.915 -78.4899 -75.1306 -99.7954 133.289 -151.957 74.0383 -91.6988 188.424 PRESSAVG: 13880 -96.8273 12.9303 24.0228 3.99339 59.6347 -166.874 71.3294 -110.65 -6.87795 GPRESSAVG: 13880 -84.6995 3.9079 16.7302 7.8171 51.0097 -171.361 83.9122 -101.408 -11.9879 TIMING: 13880 CPU: 42.3774, 0.00291215/step Wall: 42.3774, 0.00291215/step, 0.393238 hours remaining, 203.906250 MB of memory in use. ENERGY: 13880 741.5286 2091.0161 1994.0073 117.5705 -206077.8518 17829.5586 115.4538 0.0000 34225.4165 -148963.3005 298.8991 -183188.7170 -148869.1936 298.9652 20.9977 53.9326 557312.1008 -14.6902 -15.2259 PRESSURE: 13920 -249.724 188.314 -20.3239 182.729 184.454 -167.608 89.3156 -165.033 -105.852 GPRESSURE: 13920 -245.464 255.78 -37.6173 224.832 257.047 -203.798 139.124 -120.062 -86.5272 PRESSAVG: 13920 -50.2483 -7.73096 -71.1895 -24.9058 72.559 -97.966 33.5191 -87.0696 28.083 GPRESSAVG: 13920 -56.7141 -3.777 -65.4571 -25.4676 71.2721 -103.764 35.198 -79.9015 34.4575 TIMING: 13920 CPU: 42.4929, 0.00288758/step Wall: 42.4929, 0.00288758/step, 0.389887 hours remaining, 203.906250 MB of memory in use. ENERGY: 13920 736.4636 2088.0381 2016.3759 109.6405 -205898.7955 17580.1499 108.2079 0.0000 34300.7856 -148959.1341 299.5573 -183259.9196 -148865.7542 299.3037 -57.0409 -24.9815 557707.9968 16.7979 16.3385 PRESSURE: 13960 -9.47862 35.7739 15.7302 58.5439 -172.493 -180.728 101.815 -131.891 -33.8044 GPRESSURE: 13960 23.3725 77.4453 26.3907 15.3525 -123.366 -200.839 174.331 -171.128 -27.5022 PRESSAVG: 13960 17.5538 20.9146 37.2332 32.1337 37.1467 -98.7749 130.6 -70.8929 -38.0197 GPRESSAVG: 13960 20.5934 22.7647 32.0423 34.6412 37.638 -97.4464 124.759 -81.1723 -42.1885 TIMING: 13960 CPU: 42.6077, 0.00287092/step Wall: 42.6077, 0.00287092/step, 0.387606 hours remaining, 203.906250 MB of memory in use. ENERGY: 13960 733.0779 2128.7618 2005.9520 117.8143 -205986.9636 17730.2208 111.5324 0.0000 34170.3647 -148989.2396 298.4183 -183159.6043 -148890.9232 298.6160 -71.9252 -42.4987 557388.9837 5.5603 5.3476 WRITING COORDINATES TO DCD FILE Equilibration.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 52.4114 -128.476 49.1893 -61.4812 122.73 -77.7843 79.2583 -20.7194 255.987 GPRESSURE: 14000 78.512 -15.4995 100.287 -101.428 124.099 -59.0299 21.1873 -15.9786 324.96 PRESSAVG: 14000 -90.9016 39.6312 -2.80508 80.9413 -102.767 -138.989 50.8498 -101.933 66.3051 GPRESSAVG: 14000 -96.7146 39.0775 9.4436 76.9627 -102.669 -132.487 41.92 -100.767 71.2533 TIMING: 14000 CPU: 42.9778, 0.00925309/step Wall: 42.9778, 0.00925309/step, 1.24917 hours remaining, 204.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 747.9733 2070.6051 1979.1077 114.7356 -206010.3254 17979.1675 112.1704 0.0000 34073.4568 -148933.1091 297.5720 -183006.5659 -148835.5000 298.0346 143.7094 175.8570 557178.3950 -42.4544 -42.7100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 PRESSURE: 14040 -69.476 12.2602 90.9146 87.4123 -287.548 -13.8188 -25.1932 80.2805 225.863 GPRESSURE: 14040 -3.86004 98.1816 57.4827 -30.4052 -253.763 84.0474 -1.94429 4.3737 229.884 PRESSAVG: 14040 -93.077 -156.282 72.1406 -83.2163 -13.731 -98.0453 34.9591 -3.25501 16.9914 GPRESSAVG: 14040 -86.8878 -142.382 65.1301 -89.9404 -10.6334 -101.119 39.4651 -4.75932 9.42038 TIMING: 14040 CPU: 43.1015, 0.00309268/step Wall: 43.1015, 0.00309268/step, 0.417478 hours remaining, 204.031250 MB of memory in use. ENERGY: 14040 743.9688 2091.3068 1986.8770 109.5796 -205746.6124 17611.6967 114.7761 0.0000 34167.3560 -148921.0517 298.3920 -183088.4077 -148827.2540 298.4245 -43.7204 -9.2464 557948.5733 -29.9389 -29.3669 PRESSURE: 14080 223.187 -98.6535 96.171 -16.5374 52.962 -97.776 -181.086 -12.5356 212.667 GPRESSURE: 14080 235.242 -61.014 134.004 -15.2964 66.3622 -53.9199 -255.991 -9.18463 290.567 PRESSAVG: 14080 -7.23368 54.3889 157.15 122.5 -76.846 -74.3673 -48.9415 3.76158 95.634 GPRESSAVG: 14080 -8.99082 46.1623 153.834 132.755 -79.7721 -79.7893 -49.9316 10.8656 101.293 TIMING: 14080 CPU: 43.2188, 0.00293129/step Wall: 43.2188, 0.00293129/step, 0.395659 hours remaining, 204.031250 MB of memory in use. ENERGY: 14080 733.4985 2121.8354 1984.3387 127.7523 -206437.5269 18100.1899 116.5846 0.0000 34389.4833 -148863.8443 300.3319 -183253.3276 -148775.1436 299.8912 162.9386 197.3906 557024.6568 3.8514 4.1767 PRESSURE: 14120 -66.9807 -39.9142 197.917 14.526 -191.553 -76.9663 -89.1465 21.8582 25.4157 GPRESSURE: 14120 -39.4064 -2.73027 73.997 -37.7226 -151.967 -203.348 -58.784 70.4414 51.7145 PRESSAVG: 14120 99.0884 -100.87 246.798 -24.6705 -199.846 -78.2651 -49.5869 27.4841 87.3234 GPRESSAVG: 14120 96.1731 -99.8944 254.855 -25.3836 -196.144 -70.8214 -42.4214 26.7068 86.5304 TIMING: 14120 CPU: 43.3363, 0.00293824/step Wall: 43.3363, 0.00293824/step, 0.396564 hours remaining, 204.031250 MB of memory in use. ENERGY: 14120 761.1533 2126.9417 2009.9591 112.8773 -206012.6266 17742.2634 131.5234 0.0000 34188.0773 -148939.8312 298.5730 -183127.9084 -148845.3868 299.7415 -77.7061 -46.5530 557340.3403 -4.4781 -4.4803 PRESSURE: 14160 -249.351 9.09307 172.813 -20.8879 -249.439 73.7262 35.4393 68.7882 -243.89 GPRESSURE: 14160 -258.732 10.0595 243.394 -50.653 -193.265 86.7677 -11.8665 9.27746 -191.478 PRESSAVG: 14160 68.3003 -48.2008 121.488 -33.3181 -94.7339 -73.0186 -93.7061 -23.6695 68.2647 GPRESSAVG: 14160 72.8316 -47.9786 117.384 -33.3259 -95.6681 -75.4892 -93.6074 -23.6304 64.8419 TIMING: 14160 CPU: 43.4539, 0.00294047/step Wall: 43.4539, 0.00294046/step, 0.396832 hours remaining, 204.031250 MB of memory in use. ENERGY: 14160 772.1778 2094.2097 2024.7938 123.6915 -206133.8434 17630.9345 122.1994 0.0000 34360.2657 -149005.5710 300.0767 -183365.8367 -148911.0815 299.5540 -247.5598 -214.4916 556431.2402 13.9437 14.0018 PRESSURE: 14200 -192.123 55.6096 -159.752 -23.597 0.714794 37.3677 -152.215 -20.5556 -7.28437 GPRESSURE: 14200 -111.879 -24.5573 -134.068 17.9218 1.4255 -14.9786 -35.2366 -37.0202 6.99851 PRESSAVG: 14200 -51.7754 14.6012 45.3735 -52.9035 -4.68975 31.1516 -14.2096 4.33006 157.805 GPRESSAVG: 14200 -49.3818 7.76324 39.7239 -51.9372 -11.1561 29.2675 -10.7766 -6.14367 162.078 TIMING: 14200 CPU: 43.5698, 0.00289683/step Wall: 43.5698, 0.00289683/step, 0.390911 hours remaining, 204.031250 MB of memory in use. ENERGY: 14200 738.6442 2045.9310 2011.6846 124.1946 -206156.5118 17722.8321 124.7115 0.0000 34386.9458 -149001.5681 300.3098 -183388.5139 -148898.1094 299.0484 -66.2308 -34.4851 556083.8809 33.7800 33.8468 PRESSURE: 14240 128.304 114.635 11.055 85.3278 -115.402 -123.518 53.9621 -180.402 169.242 GPRESSURE: 14240 114.534 141.843 53.8678 82.3313 -22.0274 -24.6854 21.8049 -134.807 183.987 PRESSAVG: 14240 35.9574 -51.1142 -24.8695 -108.395 -41.9978 1.58559 3.50372 -57.6399 39.9023 GPRESSAVG: 14240 35.3259 -51.3538 -28.6152 -111.261 -39.1467 -1.62613 1.05282 -49.0468 39.1542 TIMING: 14240 CPU: 43.6878, 0.00295029/step Wall: 43.6878, 0.00295028/step, 0.398092 hours remaining, 204.031250 MB of memory in use. ENERGY: 14240 730.7059 2035.3856 2014.6231 112.8733 -206342.2761 17915.3634 119.9934 0.0000 34397.8278 -149015.5036 300.4048 -183413.3313 -148918.8994 300.0292 60.7148 92.1645 555947.3044 11.2873 11.7778 PRESSURE: 14280 -39.3694 -125.046 -217.106 -104.413 -21.5269 -30.1981 -203.876 -129.605 -37.8672 GPRESSURE: 14280 8.63874 -159.632 -149.716 -87.1595 13.7403 -79.9243 -239.441 -128.178 -14.5333 PRESSAVG: 14280 76.4943 145.812 -126.514 131.499 20.5943 -50.3267 -90.7339 -148.378 -31.6017 GPRESSAVG: 14280 77.8482 142.737 -123.131 132.534 19.2116 -46.9339 -92.2886 -151.175 -32.2835 TIMING: 14280 CPU: 43.804, 0.00290571/step Wall: 43.804, 0.00290571/step, 0.392045 hours remaining, 204.031250 MB of memory in use. ENERGY: 14280 714.7350 2116.2762 1979.1456 121.2831 -206364.2986 17780.7229 125.2485 0.0000 34505.7612 -149021.1261 301.3474 -183526.8873 -148925.2995 300.2341 -32.9212 2.6152 556171.3296 21.8290 21.5921 PRESSURE: 14320 -100.153 37.2156 21.3476 111.823 96.2394 110.879 -2.56739 97.9149 -166.603 GPRESSURE: 14320 -18.0598 -5.94012 0.388585 161.806 58.321 40.2624 -10.533 125.609 -101.443 PRESSAVG: 14320 44.3468 -68.8877 -29.8833 -9.62857 -114.305 -36.6779 -38.0684 -89.1166 -70.6641 GPRESSAVG: 14320 41.3242 -69.4829 -25.5361 -11.0452 -111.645 -25.1681 -34.9649 -92.7015 -71.113 TIMING: 14320 CPU: 43.9207, 0.00291714/step Wall: 43.9207, 0.00291714/step, 0.393555 hours remaining, 204.031250 MB of memory in use. ENERGY: 14320 767.3921 2033.5481 2005.9703 113.1390 -206404.2160 17875.6076 118.4170 0.0000 34495.9588 -148994.1832 301.2618 -183490.1420 -148890.7281 299.8607 -56.8388 -20.3939 556370.9714 -46.8741 -47.1446 PRESSURE: 14360 79.6518 -166.628 119.349 -85.0578 -287.102 -98.6778 41.4327 -58.6607 -79.5481 GPRESSURE: 14360 118.869 -223.129 150.054 -44.5686 -290.498 -112.637 41.2451 -62.4981 -14.0094 PRESSAVG: 14360 56.2322 -102.21 84.4122 -22.4347 -25.8424 172.303 17.0041 189.545 -54.2492 GPRESSAVG: 14360 59.0877 -97.108 81.1247 -19.7841 -30.4665 155.961 7.54095 198.097 -53.3021 TIMING: 14360 CPU: 44.0364, 0.00289296/step Wall: 44.0364, 0.00289296/step, 0.390261 hours remaining, 204.031250 MB of memory in use. ENERGY: 14360 771.1181 2083.3112 1982.6958 111.3911 -206034.7154 17767.9511 120.0029 0.0000 34223.0333 -148975.2119 298.8783 -183198.2452 -148878.5677 299.7589 -95.6661 -61.8796 556722.2898 -7.9531 -8.2270 PRESSURE: 14400 -69.7261 39.992 100.863 95.9956 261.52 48.2661 62.7775 34.1249 93.3647 GPRESSURE: 14400 -49.3126 -48.2504 90.2076 153.804 301.939 91.112 55.314 -33.9014 130.558 PRESSAVG: 14400 -7.63845 -64.6677 81.3116 9.20505 68.0293 -64.6285 32.6723 -53.3498 19.0372 GPRESSAVG: 14400 -9.88729 -62.093 87.2935 9.1047 67.5792 -60.1506 36.5478 -58.7506 21.4791 TIMING: 14400 CPU: 44.1523, 0.00289539/step Wall: 44.1523, 0.00289539/step, 0.390555 hours remaining, 204.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14400 779.0426 2071.9405 2004.6602 111.1985 -206169.3935 17928.4276 118.8665 0.0000 34053.8551 -149101.4024 297.4008 -183155.2575 -149007.1029 299.1232 95.0527 127.7279 556041.3520 26.4760 26.3903 PRESSURE: 14440 262.045 136.138 105.818 173.608 116.99 37.0604 116.1 -30.126 472.093 GPRESSURE: 14440 301.363 133.79 118.469 162.864 109.212 47.293 93.6518 -27.2887 539.128 PRESSAVG: 14440 -177.157 39.8142 110.159 93.1512 5.41882 151.288 86.0737 99.8638 197.976 GPRESSAVG: 14440 -179.845 40.774 117.428 86.6531 10.0329 169.39 75.6249 83.5858 195.797 TIMING: 14440 CPU: 44.2672, 0.00287354/step Wall: 44.2672, 0.00287354/step, 0.387577 hours remaining, 204.031250 MB of memory in use. ENERGY: 14440 719.4114 2080.3782 1995.4885 111.4414 -206894.1080 18335.4554 115.4481 0.0000 34458.3480 -149078.1370 300.9333 -183536.4850 -148971.3655 299.1191 283.7096 316.5678 555139.7781 8.7459 8.6614 PRESSURE: 14480 10.8443 1.1624 124.072 -39.1096 -168.841 161.898 136.447 85.8966 -76.2929 GPRESSURE: 14480 88.5278 -30.8649 140.484 3.37254 -133.171 160.974 100.311 63.8569 -88.7152 PRESSAVG: 14480 170.176 69.467 -9.18161 57.2851 -71.3012 51.3045 1.53744 -31.626 35.1164 GPRESSAVG: 14480 172.88 65.1721 -14.7332 65.309 -72.3931 40.1484 11.376 -18.5458 33.01 TIMING: 14480 CPU: 44.3824, 0.00288069/step Wall: 44.3824, 0.00288069/step, 0.38851 hours remaining, 204.031250 MB of memory in use. ENERGY: 14480 775.6205 2078.0974 1998.8165 113.9419 -206209.2023 17829.7559 121.3118 0.0000 34206.5665 -149085.0918 298.7345 -183291.6583 -148979.0331 299.6712 -78.0967 -44.4529 555631.9809 44.6638 44.4991 PRESSURE: 14520 -10.6015 -34.2641 -123.338 -89.0055 -99.9182 -89.4305 -93.9894 -52.0395 -286.329 GPRESSURE: 14520 38.4973 -23.4137 -175.419 -74.9013 -117.616 -53.1066 -92.4153 -96.1234 -200.707 PRESSAVG: 14520 -2.13202 56.2087 34.3337 14.8897 -74.5411 -42.4993 65.3626 -59.9389 22.3623 GPRESSAVG: 14520 -1.67967 68.7185 27.7003 3.22433 -74.796 -47.1814 67.8959 -51.5451 22.8434 TIMING: 14520 CPU: 44.4994, 0.00292484/step Wall: 44.4994, 0.00292483/step, 0.39443 hours remaining, 204.031250 MB of memory in use. ENERGY: 14520 738.4850 2112.9985 1989.7229 104.9946 -206160.1759 17634.4234 113.7645 0.0000 34329.1329 -149136.6541 299.8049 -183465.7870 -149043.4236 298.7458 -132.2830 -93.2752 555591.0747 -18.1036 -17.8774 PRESSURE: 14560 20.009 15.0605 71.6254 -80.386 -12.2474 -29.625 85.1859 6.02698 -206.825 GPRESSURE: 14560 -10.8451 -58.2976 53.407 -41.094 69.03 2.09005 93.2294 -6.11668 -159.45 PRESSAVG: 14560 45.0144 57.1048 -70.7775 -23.62 -5.36167 -61.849 -58.2779 -27.1278 -35.8223 GPRESSAVG: 14560 43.3258 45.588 -66.4609 -17.1397 -4.59715 -67.3874 -66.4491 -24.6035 -36.9955 TIMING: 14560 CPU: 44.6159, 0.00291293/step Wall: 44.6159, 0.00291293/step, 0.392792 hours remaining, 204.031250 MB of memory in use. ENERGY: 14560 731.7419 2050.5607 1986.8821 111.3975 -206051.3456 17688.0727 118.3759 0.0000 34222.0752 -149142.2394 298.8699 -183364.3147 -149037.4367 297.7291 -66.3544 -33.7550 555721.1001 1.2768 0.5777 PRESSURE: 14600 105.123 13.7418 -22.3947 -61.0091 -39.6347 -152.754 -68.3169 -131.99 -30.9433 GPRESSURE: 14600 103.133 -6.05191 -39.6837 25.2721 27.303 -37.0849 -41.4919 -137.111 2.36161 PRESSAVG: 14600 30.8594 105.546 -56.0347 25.9349 15.2978 -114.233 -62.163 -80.7859 33.4481 GPRESSAVG: 14600 33.4031 104.56 -69.3001 35.4317 14.2068 -102.927 -45.5869 -93.1211 30.8465 TIMING: 14600 CPU: 44.7331, 0.0029295/step Wall: 44.7331, 0.0029295/step, 0.394994 hours remaining, 204.031250 MB of memory in use. ENERGY: 14600 760.1703 2125.6910 1992.7450 107.9176 -206291.1150 17849.6354 117.9543 0.0000 34215.0212 -149121.9801 298.8083 -183337.0013 -149025.0709 298.1002 11.5151 44.2659 555450.2373 26.5351 26.1522 PRESSURE: 14640 40.9992 98.0483 -31.7158 40.1133 56.3671 17.3041 -32.4736 8.05687 24.7249 GPRESSURE: 14640 54.1736 112.739 -71.1803 13.7624 66.0774 -39.7883 -26.4258 -20.4527 101.57 PRESSAVG: 14640 -26.6027 85.9539 101.88 20.5363 61.4722 -51.8228 67.7849 -54.9934 -4.87438 GPRESSAVG: 14640 -31.4277 73.6838 112.117 26.4187 60.5296 -57.5202 59.7437 -48.1273 2.30526 TIMING: 14640 CPU: 44.8492, 0.00290125/step Wall: 44.8492, 0.00290125/step, 0.391153 hours remaining, 204.031250 MB of memory in use. ENERGY: 14640 748.2249 2069.4962 1995.5654 122.8505 -206247.9159 17923.6741 117.7401 0.0000 34158.3499 -149112.0147 298.3134 -183270.3646 -149020.8810 299.1278 40.6971 73.9404 556021.3553 9.9984 10.4691 PRESSURE: 14680 103.169 85.8481 -89.9065 58.5934 195.881 257.824 -8.45957 136.121 -47.5935 GPRESSURE: 14680 167.643 30.9328 -147.476 120.739 210.677 158.305 13.1271 107.422 -33.0463 PRESSAVG: 14680 2.19055 78.0612 -34.6447 40.3995 -12.4078 145.356 4.86774 82.4966 8.44013 GPRESSAVG: 14680 10.5566 89.5076 -39.4172 20.0215 -19.9948 136.133 8.82717 93.1285 7.4609 TIMING: 14680 CPU: 44.9649, 0.00289363/step Wall: 44.9649, 0.00289363/step, 0.390093 hours remaining, 204.031250 MB of memory in use. ENERGY: 14680 753.0618 2074.7571 1972.0432 107.0761 -206138.2254 17828.0455 116.1283 0.0000 34237.5508 -149049.5626 299.0050 -183287.1133 -148955.4898 298.2107 83.8191 115.0912 556255.1643 -0.5924 -0.6591 PRESSURE: 14720 -45.2642 9.86645 132.369 53.1102 104.413 183.112 238.375 51.3229 149.616 GPRESSURE: 14720 12.982 -7.21109 168.216 -2.63073 113.899 175.687 83.6065 5.5965 182.324 PRESSAVG: 14720 -7.20249 -1.26818 -63.3139 -7.2197 75.8102 91.6146 51.9842 -42.1303 -69.3066 GPRESSAVG: 14720 -7.05563 -10.1557 -59.5649 4.32721 82.5293 107.719 39.0883 -49.737 -76.4761 TIMING: 14720 CPU: 45.0827, 0.00294445/step Wall: 45.0827, 0.00294445/step, 0.396912 hours remaining, 204.031250 MB of memory in use. ENERGY: 14720 732.8494 2053.0534 1998.9699 105.0478 -206391.0347 17961.2394 117.8244 0.0000 34419.9316 -149002.1188 300.5978 -183422.0505 -148905.1919 299.1952 69.5881 103.0684 555857.1018 -0.2329 -0.3341 PRESSURE: 14760 -146.061 -16.3216 108.528 121.613 -195.917 25.5033 171.747 -28.0199 -76.4373 GPRESSURE: 14760 -100.785 -24.9239 134.33 38.0456 -170.656 71.0557 127.915 -54.6094 -45.2719 PRESSAVG: 14760 -9.87999 -39.4411 10.9022 57.5482 124.769 173.468 105.357 73.4012 2.93635 GPRESSAVG: 14760 -15.2847 -26.4084 14.1472 56.4038 123.831 165.388 110.158 70.0918 7.93969 TIMING: 14760 CPU: 45.1988, 0.00290227/step Wall: 45.1988, 0.00290227/step, 0.391194 hours remaining, 204.031250 MB of memory in use. ENERGY: 14760 737.6465 2114.2606 1996.8073 131.1250 -206013.8257 17639.9394 114.7908 0.0000 34300.5870 -148978.6691 299.5556 -183279.2561 -148887.2050 299.6855 -139.4718 -105.5711 556881.4018 39.2751 38.8287 PRESSURE: 14800 87.5717 -121.061 -15.639 51.9386 -249.277 -187.241 0.580417 -161.731 -15.8245 GPRESSURE: 14800 100.262 -98.2175 103.916 37.7457 -214.738 -141.78 -14.828 -207.279 39.7771 PRESSAVG: 14800 87.536 -313.515 35.4311 -136.633 -58.5784 -39.4956 72.0181 -48.7075 -42.3426 GPRESSAVG: 14800 83.2134 -305.887 37.4639 -147.644 -54.0467 -44.8531 72.4673 -44.7532 -43.1272 TIMING: 14800 CPU: 45.313, 0.0028549/step Wall: 45.313, 0.0028549/step, 0.384777 hours remaining, 204.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14800 724.8784 2171.8719 1977.6688 126.3794 -206217.9248 17752.2322 109.3915 0.0000 34338.2616 -149017.2408 299.8846 -183355.5025 -148918.0546 300.2217 -59.1767 -24.8997 556173.7030 -4.4617 -4.6535 PRESSURE: 14840 -47.1256 -150.34 -36.2216 -106.828 21.6806 -76.5265 -42.604 2.82237 -52.8036 GPRESSURE: 14840 11.7222 -175.566 -26.022 -93.8487 53.5656 -80.2813 -75.6275 35.207 -41.7673 PRESSAVG: 14840 -31.6205 -24.6708 -1.434 80.6102 31.3214 -99.4507 12.1919 -50.1794 -14.2431 GPRESSAVG: 14840 -24.6044 -25.8815 -8.30909 92.0713 28.3943 -94.3362 19.5566 -50.2713 -17.953 TIMING: 14840 CPU: 45.429, 0.00290144/step Wall: 45.429, 0.00290144/step, 0.391017 hours remaining, 204.031250 MB of memory in use. ENERGY: 14840 719.3903 2118.6074 1987.1301 117.3503 -206169.5067 17826.2336 117.6881 0.0000 34269.8211 -149013.2860 299.2869 -183283.1071 -148917.2232 298.9276 -26.0828 7.8402 556698.8388 -4.8474 -4.7210 PRESSURE: 14880 -6.45875 58.2871 60.2944 -2.07864 -42.9484 -136.466 79.2016 35.6022 -331.513 GPRESSURE: 14880 29.097 33.0267 74.8802 -32.5559 -59.2127 -140.242 86.1495 34.0131 -242.18 PRESSAVG: 14880 56.9178 -82.3039 -69.2715 -94.2452 56.2694 -92.8679 -51.3913 36.8697 -107.286 GPRESSAVG: 14880 61.928 -91.4951 -69.6706 -96.3413 54.3252 -91.7676 -51.4097 32.2285 -110.075 TIMING: 14880 CPU: 45.5464, 0.00293475/step Wall: 45.5464, 0.00293475/step, 0.395474 hours remaining, 204.031250 MB of memory in use. ENERGY: 14880 761.5928 2057.1248 1987.5011 119.8211 -206190.4613 17884.2726 121.9153 0.0000 34257.9977 -149000.2358 299.1836 -183258.2335 -148900.4402 299.6273 -126.9735 -90.7653 557387.0564 1.9672 2.0594 PRESSURE: 14920 -267.893 -0.0947241 89.6466 -135.622 98.3519 -31.7451 53.0393 204.709 -199.325 GPRESSURE: 14920 -203.795 -34.6759 43.1727 -105.996 102.079 13.7921 141.286 243.618 -169.504 PRESSAVG: 14920 -3.23054 51.4528 94.041 -60.1797 147.106 -141.36 77.9919 67.2278 -138.348 GPRESSAVG: 14920 -6.90342 47.2701 95.9068 -58.7575 148.213 -143.368 79.0859 76.7874 -135.995 TIMING: 14920 CPU: 45.6629, 0.002913/step Wall: 45.6629, 0.002913/step, 0.39251 hours remaining, 204.031250 MB of memory in use. ENERGY: 14920 749.7905 2061.0090 1994.1291 121.6162 -206203.6833 17839.4118 126.0012 0.0000 34390.2736 -148921.4520 300.3388 -183311.7256 -148823.4815 299.3834 -122.9554 -90.4066 557615.7090 1.8422 1.7714 PRESSURE: 14960 -101.912 130.432 63.4912 12.2067 240.64 -87.4483 24.5835 118.638 -19.8317 GPRESSURE: 14960 -62.1107 92.4462 97.7598 40.2245 298.192 -168.147 -23.0365 116.571 -27.4234 PRESSAVG: 14960 -45.7805 56.9361 148.556 -73.5508 82.9067 -46.7626 122.682 192.229 15.3469 GPRESSAVG: 14960 -51.976 52.6662 149.698 -70.9169 86.7949 -53.0289 114.523 192.322 17.2952 TIMING: 14960 CPU: 45.7793, 0.0029078/step Wall: 45.7793, 0.0029078/step, 0.391778 hours remaining, 204.031250 MB of memory in use. ENERGY: 14960 761.7376 2073.6101 1981.3660 113.7807 -206078.0143 17952.9046 136.0544 0.0000 34161.8929 -148896.6680 298.3443 -183058.5610 -148787.4823 299.3740 39.6321 69.5527 557370.7340 17.4911 17.3714 PRESSURE: 15000 13.5695 103.03 -61.6402 31.6099 57.6179 -146.27 -144.351 -49.2277 -108.344 GPRESSURE: 15000 57.7186 96.7233 -16.5084 -8.31586 95.7607 -115.367 -106.425 -12.4944 -74.5564 PRESSAVG: 15000 -4.20707 109.534 7.763 12.8175 101.653 -114.856 -59.7462 30.0398 -46.2353 GPRESSAVG: 15000 1.61253 114.186 3.37029 7.26707 94.8243 -105.186 -50.4501 21.743 -44.369 TIMING: 15000 CPU: 45.8961, 0.00292101/step Wall: 45.8961, 0.00292101/step, 0.393525 hours remaining, 204.031250 MB of memory in use. ENERGY: 15000 747.2151 2090.8867 1991.3191 104.6219 -205950.1818 17852.8938 132.0865 0.0000 34164.8907 -148866.2681 298.3705 -183031.1588 -148764.5547 299.7121 -12.3856 26.3076 557746.4553 17.0701 17.3560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 15040 -300.794 80.8499 145.872 91.1026 116.508 -97.5549 47.6883 -74.6035 -543.666 GPRESSURE: 15040 -283.864 18.6085 134.559 179.326 143.78 -150.54 16.7051 15.1378 -505.247 PRESSAVG: 15040 -117.622 13.9792 63.3595 -27.1443 54.8042 -105.63 -22.8289 -51.1132 -104.117 GPRESSAVG: 15040 -115.707 14.7154 69.0377 -25.9271 54.5095 -107.946 -27.7273 -51.6654 -106.434 TIMING: 15040 CPU: 46.0661, 0.00425052/step Wall: 46.0661, 0.00425052/step, 0.572592 hours remaining, 204.156250 MB of memory in use. ENERGY: 15040 715.2266 2149.5292 2009.2790 111.4375 -205938.2261 17512.8935 118.9086 0.0000 34421.6731 -148899.2786 300.6130 -183320.9518 -148810.8806 299.1227 -242.6506 -215.1104 558418.6672 -55.6448 -55.8772 PRESSURE: 15080 -3.26525 11.842 -42.3404 84.1858 125.569 110.824 -151.853 51.6754 3.77154 GPRESSURE: 15080 48.6566 16.5045 -11.4031 91.5994 152.214 263.45 -180.773 6.59285 27.9781 PRESSAVG: 15080 -35.2128 75.2195 131.943 115.534 208.633 16.158 17.5018 -6.39647 -124.955 GPRESSAVG: 15080 -35.6132 75.5559 124.46 113.59 209.643 14.4972 16.2791 -1.92878 -124.456 TIMING: 15080 CPU: 46.1824, 0.00290743/step Wall: 46.1824, 0.00290744/step, 0.391632 hours remaining, 204.156250 MB of memory in use. ENERGY: 15080 725.4472 2057.3223 1987.8252 118.0671 -206038.9891 17763.6003 112.5020 0.0000 34365.3988 -148908.8260 300.1216 -183274.2248 -148807.5857 299.7298 42.0252 76.2828 557052.0524 16.1550 16.5244 PRESSURE: 15120 233.045 34.1158 -20.0329 71.0016 383.917 -10.3256 -110.551 -127.434 155.282 GPRESSURE: 15120 293.234 -21.9492 -0.699144 75.427 382.07 9.18681 -95.2603 -144.74 194.117 PRESSAVG: 15120 -109.101 -67.6959 -2.26013 3.47854 105.501 20.6942 -100.936 -69.1952 8.2868 GPRESSAVG: 15120 -114.886 -58.4755 8.4607 5.88706 107.24 22.7893 -104.325 -68.3294 12.0777 TIMING: 15120 CPU: 46.2981, 0.00289158/step Wall: 46.2981, 0.00289157/step, 0.389463 hours remaining, 204.156250 MB of memory in use. ENERGY: 15120 692.3540 2128.2120 1974.9853 118.7540 -206175.5196 17982.9260 116.5514 0.0000 34305.8346 -148855.9024 299.6014 -183161.7369 -148761.5777 299.3331 257.4147 289.8069 556123.9726 1.5622 1.4772 PRESSURE: 15160 -365.044 20.7264 -85.9123 -3.52907 -211.257 -18.4745 -107.997 -78.795 102.936 GPRESSURE: 15160 -282.954 2.88622 -97.2977 18.6618 -152.207 -120.682 -155.396 -11.1404 58.2292 PRESSAVG: 15160 -42.2164 30.1205 72.5966 32.4231 -9.30088 38.2105 17.3475 -59.1174 66.3773 GPRESSAVG: 15160 -42.5674 31.4662 67.1488 27.3147 -3.78115 41.3723 22.5157 -65.44 62.6693 TIMING: 15160 CPU: 46.4142, 0.00290414/step Wall: 46.4142, 0.00290414/step, 0.391123 hours remaining, 204.156250 MB of memory in use. ENERGY: 15160 768.5882 2041.2352 1989.8167 128.7524 -205962.8076 17655.5401 114.5124 0.0000 34480.4984 -148783.8641 301.1268 -183264.3625 -148682.7273 299.6970 -157.7885 -125.6439 556902.8487 4.9534 5.4402 PRESSURE: 15200 88.6197 85.3666 -276.677 -6.69817 -35.387 -69.5205 -291.514 -64.2814 -116.851 GPRESSURE: 15200 119.211 54.7088 -227.74 48.1746 40.6604 -88.2117 -259.357 -18.2457 -125.506 PRESSAVG: 15200 18.8789 72.7362 -43.0344 14.5464 2.78466 -80.7581 -41.6534 -86.9042 38.9512 GPRESSAVG: 15200 27.8485 63.1593 -38.2371 18.8518 -10.4438 -81.8957 -52.4141 -92.2119 42.8666 TIMING: 15200 CPU: 46.5316, 0.00293319/step Wall: 46.5316, 0.00293319/step, 0.395004 hours remaining, 204.156250 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: 15200 705.6091 2039.5183 2017.0981 113.0708 -205885.6005 17639.5758 109.5159 0.0000 34426.8453 -148834.3671 300.6582 -183261.2124 -148733.2869 300.1217 -21.2061 11.4551 557343.6197 20.2049 20.0904 PRESSURE: 15240 -86.1699 62.198 197.189 -61.5751 -472.24 -71.4436 109.879 -1.10002 -82.213 GPRESSURE: 15240 -43.7355 87.5253 200.351 -8.508 -452.832 -44.6861 35.4715 -1.73906 -43.6599 PRESSAVG: 15240 117.625 27.6007 -28.3282 -94.1593 -129.685 28.7877 -88.8828 39.6121 -12.6313 GPRESSAVG: 15240 108.912 25.9145 -31.1521 -89.1835 -119.568 31.7211 -82.275 44.5262 -14.173 TIMING: 15240 CPU: 46.647, 0.00288566/step Wall: 46.647, 0.00288566/step, 0.38857 hours remaining, 204.156250 MB of memory in use. ENERGY: 15240 723.4821 2091.8601 1988.4309 121.5166 -205860.7161 17642.9066 120.9615 0.0000 34266.6010 -148904.9573 299.2587 -183171.5583 -148809.0230 299.6863 -213.5411 -180.0757 556305.8600 -8.2304 -8.2762 PRESSURE: 15280 -157.222 -24.215 49.0579 -81.4073 -16.2856 -185.463 -47.1935 -35.7735 209.915 GPRESSURE: 15280 -105.503 -112.617 37.9119 -26.7887 11.8452 -187.787 -49.3039 -16.7633 230.181 PRESSAVG: 15280 20.1919 38.6666 42.7302 -44.3836 -52.067 -8.67765 -63.1558 113.964 -37.0794 GPRESSAVG: 15280 27.5268 38.7016 38.3506 -40.8463 -56.1272 -14.8814 -55.7737 119.518 -39.9946 TIMING: 15280 CPU: 46.7639, 0.0029222/step Wall: 46.7639, 0.0029222/step, 0.393458 hours remaining, 204.156250 MB of memory in use. ENERGY: 15280 698.8742 2086.2158 1981.6696 116.2864 -205950.3473 17731.2043 122.3993 0.0000 34307.9300 -148905.7677 299.6197 -183213.6977 -148808.9484 299.8910 12.1358 45.5078 555465.8302 -22.9848 -22.8650 PRESSURE: 15320 -204.338 95.0863 135.474 97.9646 245.925 -16.9733 111.257 175.12 -115.452 GPRESSURE: 15320 -152.743 97.6156 121.196 40.0962 254.375 -55.872 158.798 205.423 -60.5652 PRESSAVG: 15320 -172.662 -27.0009 121.062 -55.7738 152.429 -74.7021 51.65 105.44 105.909 GPRESSAVG: 15320 -174.436 -22.4451 127.576 -71.3137 154.138 -78.5103 49.5929 104.629 108.052 TIMING: 15320 CPU: 46.8788, 0.00287352/step Wall: 46.8788, 0.00287351/step, 0.386871 hours remaining, 204.156250 MB of memory in use. ENERGY: 15320 713.6728 2087.3772 1990.3146 108.9690 -205942.6318 17746.6668 113.7969 0.0000 34236.1894 -148945.6450 298.9932 -183181.8344 -148848.3389 298.6860 -24.6217 13.6888 555729.9627 28.5583 29.2512 PRESSURE: 15360 -39.6321 -91.535 223.814 -29.3928 174.015 128.363 220.113 231.071 -157.711 GPRESSURE: 15360 -16.4094 -88.0744 164.832 -14.0776 194.144 188.438 198.327 184.715 -113.881 PRESSAVG: 15360 -30.0332 11.3796 129.792 45.4118 77.7413 -24.9237 123.395 114.934 -163.181 GPRESSAVG: 15360 -29.5267 10.6598 120.366 53.1965 74.4454 -13.6907 131.637 113.117 -160.224 TIMING: 15360 CPU: 46.9949, 0.00290187/step Wall: 46.9949, 0.00290187/step, 0.390656 hours remaining, 204.156250 MB of memory in use. ENERGY: 15360 733.4044 2083.0451 2009.0232 121.0570 -206264.2315 17827.6783 115.9753 0.0000 34315.1549 -149058.8933 299.6828 -183374.0482 -148961.0120 299.3956 -7.7761 21.2847 556303.0140 -38.4910 -38.4352 PRESSURE: 15400 151.003 121.026 -20.2323 177.066 203.713 30.926 40.8615 42.0995 64.8979 GPRESSURE: 15400 152.317 111.96 0.500047 131.669 201.389 20.6428 57.3263 9.37561 165.827 PRESSAVG: 15400 -11.0038 -91.0548 38.1715 -23.9305 108.404 24.3614 73.4508 90.6547 -99.2335 GPRESSAVG: 15400 -14.2887 -86.5454 52.4352 -22.2985 111.44 27.2187 70.8631 86.3992 -100.116 TIMING: 15400 CPU: 47.1103, 0.00288439/step Wall: 47.1103, 0.00288439/step, 0.388271 hours remaining, 204.156250 MB of memory in use. ENERGY: 15400 734.0231 2041.9849 1988.3382 123.6818 -206299.5143 18079.6270 110.0051 0.0000 34133.8324 -149088.0219 298.0992 -183221.8543 -148990.0743 298.8821 139.8711 173.1777 556594.6803 -0.6111 -0.9880 PRESSURE: 15440 -138.98 15.5608 111.057 64.8868 -251.066 137.197 115.548 91.7352 -311.746 GPRESSURE: 15440 -156.236 -94.3202 87.8433 96.7625 -128.347 137.932 92.7865 77.6353 -299.527 PRESSAVG: 15440 42.9788 77.3422 48.5329 128.754 37.9158 18.0738 76.8739 7.93874 -79.8813 GPRESSAVG: 15440 47.2844 71.4022 43.2999 134.313 37.2825 9.29938 70.7733 8.34456 -81.6973 TIMING: 15440 CPU: 47.2268, 0.00291272/step Wall: 47.2268, 0.00291272/step, 0.392052 hours remaining, 204.156250 MB of memory in use. ENERGY: 15440 767.0638 2082.9480 1966.3560 114.8218 -206010.4052 17556.9562 114.2626 0.0000 34352.1383 -149055.8585 300.0058 -183407.9968 -148953.9399 299.2213 -233.9307 -194.7036 556376.5597 0.3378 0.9565 PRESSURE: 15480 28.3744 225.312 42.0778 273.928 -18.6592 15.8091 -15.2312 3.87997 -76.9514 GPRESSURE: 15480 41.7105 234.948 52.9106 235.385 0.291292 71.799 56.1077 0.823539 0.708558 PRESSAVG: 15480 201.787 9.04075 121.826 57.0052 -127.523 84.9181 93.348 40.7245 -116.516 GPRESSAVG: 15480 203.713 11.7966 126.811 53.0877 -125.698 93.3847 95.1984 33.624 -121.319 TIMING: 15480 CPU: 47.3431, 0.00290783/step Wall: 47.3431, 0.00290783/step, 0.391362 hours remaining, 204.156250 MB of memory in use. ENERGY: 15480 685.9095 2094.2527 1977.2749 112.8717 -206066.7850 17678.9871 115.4439 0.0000 34384.5837 -149017.4614 300.2891 -183402.0451 -148923.0153 299.7649 -22.4121 14.2368 555456.1793 -14.0840 -14.4346 PRESSURE: 15520 14.0436 84.8423 85.5317 99.9997 -66.2185 -60.9349 20.9492 -41.9031 -92.2491 GPRESSURE: 15520 19.2007 102.415 -6.19817 125.438 -79.7379 -4.51886 65.2591 -23.5504 10.216 PRESSAVG: 15520 57.1732 31.9038 105.827 72.9127 -51.4833 -7.93942 27.1242 1.29708 -62.2729 GPRESSAVG: 15520 53.5485 36.129 97.8591 70.0438 -56.2703 -18.3804 28.1815 7.65045 -54.0176 TIMING: 15520 CPU: 47.4614, 0.00295636/step Wall: 47.4614, 0.00295636/step, 0.39786 hours remaining, 204.156250 MB of memory in use. ENERGY: 15520 738.3684 2089.6371 2000.2193 118.7861 -205767.2588 17486.3405 119.6556 0.0000 34287.2265 -148927.0255 299.4389 -183214.2519 -148827.8069 299.7439 -48.1413 -16.7737 555666.4845 -18.8610 -18.9131 PRESSURE: 15560 -45.9209 134.004 -127.515 125.343 -259.997 -216.628 -82.4823 -119.767 248.078 GPRESSURE: 15560 -12.4001 92.939 -143.258 185.346 -189.531 -141.164 8.04603 -143.693 238.594 PRESSAVG: 15560 20.2629 65.255 28.7051 58.4684 -166.335 -101.186 24.4567 -40.4177 77.6922 GPRESSAVG: 15560 17.2524 59.8058 30.9838 55.7598 -161.112 -97.1078 15.4256 -39.6528 74.2289 TIMING: 15560 CPU: 47.5773, 0.00289778/step Wall: 47.5773, 0.00289778/step, 0.389945 hours remaining, 204.156250 MB of memory in use. ENERGY: 15560 734.4435 2099.5247 1982.3510 112.6589 -206085.1036 17814.6225 111.8387 0.0000 34268.1638 -148961.5005 299.2724 -183229.6643 -148861.9613 299.5857 -19.2800 12.2211 556810.9300 -22.7934 -23.2102 PRESSURE: 15600 168.971 -9.71633 -412.851 -50.4165 -48.8095 46.0101 -319.438 124.7 144.93 GPRESSURE: 15600 228.19 -32.1902 -453.25 34.6437 -60.9021 31.1408 -390.091 154.267 208.25 PRESSAVG: 15600 154.687 20.1619 -287.365 -3.77974 -78.6524 -125.702 -190.323 -34.3876 -27.5748 GPRESSAVG: 15600 154.658 18.7478 -294.28 3.37767 -75.2624 -125.866 -176.755 -31.8569 -30.7174 TIMING: 15600 CPU: 47.6934, 0.00290418/step Wall: 47.6934, 0.00290418/step, 0.390773 hours remaining, 204.156250 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: 15600 698.3062 2093.8084 1993.6610 118.8935 -206085.7204 17846.1186 116.7738 0.0000 34249.6341 -148968.5247 299.1106 -183218.1588 -148880.8506 299.7510 88.3639 125.1792 556419.0924 16.1534 16.2262 PRESSURE: 15640 58.4941 66.4923 -48.7393 7.07361 -96.348 -48.4716 -18.5411 -62.3841 87.0202 GPRESSURE: 15640 98.4313 60.876 -125.037 -57.4433 -19.4313 -131.378 -58.4547 10.6946 70.3055 PRESSAVG: 15640 16.0222 49.0224 -70.9238 -4.8893 -23.73 31.9724 -23.9114 58.2456 176.482 GPRESSAVG: 15640 19.3007 50.0466 -62.8199 -7.25566 -26.2083 34.0111 -30.9388 51.7855 175.358 TIMING: 15640 CPU: 47.8104, 0.00292498/step Wall: 47.8104, 0.00292498/step, 0.393539 hours remaining, 204.382812 MB of memory in use. ENERGY: 15640 762.7325 2134.4344 2003.8168 110.7808 -206283.1297 17760.2751 109.4927 0.0000 34417.7335 -148983.8638 300.5786 -183401.5973 -148885.4252 299.6272 16.3888 49.7685 556787.3588 56.2582 56.1501 PRESSURE: 15680 -348.051 120.603 -16.4906 60.7094 -279.651 285.281 -56.5906 213.954 -89.2985 GPRESSURE: 15680 -261.344 220.817 -21.6269 20.2531 -285.415 261.078 -31.0038 274.361 -64.1855 PRESSAVG: 15680 31.1412 98.9937 -107.561 38.4752 -219.581 39.4397 -93.2587 3.99078 14.0062 GPRESSAVG: 15680 35.6347 97.9372 -100.097 41.1768 -229.216 39.955 -98.7235 4.87704 19.4267 TIMING: 15680 CPU: 47.9284, 0.00294868/step Wall: 47.9284, 0.00294868/step, 0.396696 hours remaining, 204.382812 MB of memory in use. ENERGY: 15680 720.0356 2049.6953 2013.8330 111.5189 -205939.4156 17563.1280 105.7423 0.0000 34434.5874 -148940.8749 300.7258 -183375.4623 -148842.3275 299.6881 -239.0002 -203.6481 558596.5012 -58.1444 -58.0515 PRESSURE: 15720 -318.232 -96.4406 7.41639 -99.6878 -112.538 136.011 -72.5614 4.11923 -283.182 GPRESSURE: 15720 -251.67 -158.261 5.14792 6.12473 -107.949 90.3142 -146.069 -3.26569 -254.969 PRESSAVG: 15720 -82.8494 73.9629 157.794 32.303 -62.64 72.8696 76.4996 -40.8104 125.78 GPRESSAVG: 15720 -94.8558 72.7277 155.807 35.0555 -49.8044 68.9809 78.888 -31.85 125.702 TIMING: 15720 CPU: 48.0455, 0.00292883/step Wall: 48.0455, 0.00292883/step, 0.393992 hours remaining, 204.382812 MB of memory in use. ENERGY: 15720 744.6696 2046.2794 1996.3856 109.9398 -205784.3726 17549.9998 100.6281 0.0000 34291.9017 -148944.5685 299.4797 -183236.4701 -148842.0168 299.2069 -237.9839 -204.8629 558549.7115 -6.5698 -6.3195 PRESSURE: 15760 -127.226 -120.423 131.667 -51.0022 -56.0378 126.364 -5.92049 40.7218 87.7242 GPRESSURE: 15760 -66.4578 -134.323 101.577 -71.962 -55.1265 157.785 8.31652 -15.4045 127.299 PRESSAVG: 15760 -41.4349 -105.666 0.214596 -63.8405 99.0899 69.2655 -101.311 -44.8987 -108.848 GPRESSAVG: 15760 -37.0891 -101.253 -0.71746 -69.7548 92.7699 60.6723 -113.753 -39.7589 -107.18 TIMING: 15760 CPU: 48.1612, 0.0028908/step Wall: 48.1612, 0.0028908/step, 0.388845 hours remaining, 204.382812 MB of memory in use. ENERGY: 15760 736.7651 2121.3045 2002.3559 121.0207 -206011.4705 17788.1772 111.7535 0.0000 34203.8569 -148926.2366 298.7108 -183130.0936 -148830.8621 299.2509 -31.8467 1.9049 557838.2476 -17.0643 -17.1664 PRESSURE: 15800 -301.558 -32.4668 64.0125 1.77571 -127.486 86.6389 -100.962 90.6507 -86.7508 GPRESSURE: 15800 -275.261 -93.4702 61.5318 -47.0595 -70.6802 110.387 -156.29 126.763 -51.7521 PRESSAVG: 15800 -143.645 10.1562 -8.52326 58.0805 43.2776 -44.6801 -157.511 -94.5972 165.855 GPRESSAVG: 15800 -142.239 12.9817 -10.9501 53.8053 41.9914 -40.9263 -147.294 -98.1477 165.94 TIMING: 15800 CPU: 48.2782, 0.00292635/step Wall: 48.2782, 0.00292635/step, 0.393595 hours remaining, 204.382812 MB of memory in use. ENERGY: 15800 732.1553 2051.2029 1981.6427 109.0872 -205776.1099 17718.4333 114.0772 0.0000 34180.9843 -148888.5270 298.5110 -183069.5113 -148785.6779 298.2695 -171.9316 -132.5644 558883.6859 21.8289 21.8975 PRESSURE: 15840 -163.011 16.3212 102.034 16.0529 -348.141 -152.724 -74.482 -103.868 -389.033 GPRESSURE: 15840 -118.896 -8.12533 154.981 28.1077 -265.308 -124.124 -73.7185 -53.9363 -414.618 PRESSAVG: 15840 -90.4851 -20.1192 2.43896 -0.405919 -54.1716 -42.8775 -175.849 4.61691 98.4843 GPRESSAVG: 15840 -85.0381 -20.2436 2.78899 3.75842 -54.7117 -31.5974 -175.704 4.46976 93.3017 TIMING: 15840 CPU: 48.3934, 0.00287957/step Wall: 48.3934, 0.00287956/step, 0.387269 hours remaining, 204.382812 MB of memory in use. ENERGY: 15840 740.2044 2084.8917 1969.1528 108.0326 -205646.1780 17484.2000 108.4868 0.0000 34276.1410 -148875.0687 299.3421 -183151.2097 -148777.9285 299.5174 -300.0617 -266.2739 558413.3106 -15.3908 -15.4827 PRESSURE: 15880 26.0814 54.2254 242.649 49.4445 -286.056 -159.219 100.911 -99.2764 -428.618 GPRESSURE: 15880 74.4722 27.1921 137.97 22.8161 -275.289 -214.72 80.1319 -166.748 -363.893 PRESSAVG: 15880 1.87431 19.2292 108.6 12.9627 2.71752 -142.251 -44.1188 -102.059 30.9644 GPRESSAVG: 15880 -2.37532 21.5497 113.574 16.6329 5.58126 -149.529 -49.7668 -108.034 32.9539 TIMING: 15880 CPU: 48.5099, 0.00291299/step Wall: 48.5099, 0.00291298/step, 0.391732 hours remaining, 204.382812 MB of memory in use. ENERGY: 15880 756.4620 2070.1356 1951.0239 110.6767 -205981.6180 17623.0673 103.7736 0.0000 34517.4605 -148849.0185 301.4496 -183366.4789 -148750.1751 299.8567 -229.5309 -188.2369 558294.0920 11.8521 12.0533 PRESSURE: 15920 134.305 87.6316 118.911 82.1675 96.8559 -103.805 82.6036 73.7065 134.111 GPRESSURE: 15920 217.886 43.8896 77.4428 126.383 125.492 -109.043 95.9571 120.933 107.642 PRESSAVG: 15920 58.4139 71.3412 66.0813 68.6571 -29.6083 -140.997 -16.7969 -29.8694 20.951 GPRESSAVG: 15920 57.609 68.8664 61.8515 61.5889 -26.2796 -146.047 -9.03525 -20.082 17.6542 TIMING: 15920 CPU: 48.6264, 0.00291295/step Wall: 48.6264, 0.00291295/step, 0.391695 hours remaining, 204.382812 MB of memory in use. ENERGY: 15920 704.0497 2117.6577 1960.4808 135.0572 -206060.4188 17934.0569 111.7959 0.0000 34287.5628 -148809.7577 299.4418 -183097.3205 -148716.1819 300.3266 121.7575 150.3402 557673.9299 16.5855 16.3279 PRESSURE: 15960 38.4754 67.9265 -123.272 62.2766 -161.583 -92.9676 -65.5044 111.366 -287.049 GPRESSURE: 15960 114.882 -2.93937 -147.923 22.9303 -166.856 -27.6102 -14.5689 23.9105 -264.14 PRESSAVG: 15960 53.9891 90.6797 -29.6356 90.6903 14.8636 -101.154 -28.5858 104.413 -97.004 GPRESSAVG: 15960 56.9985 90.9147 -40.8458 92.1813 11.673 -86.1571 -22.2247 88.2901 -97.4232 TIMING: 15960 CPU: 48.7424, 0.00289794/step Wall: 48.7424, 0.00289794/step, 0.389644 hours remaining, 204.382812 MB of memory in use. ENERGY: 15960 726.9168 2064.6504 2001.7095 105.0091 -205882.6659 17648.9838 111.3924 0.0000 34363.6762 -148860.3278 300.1065 -183224.0040 -148757.8763 300.0239 -136.7188 -105.3715 558646.6399 -9.3838 -9.5839 WRITING COORDINATES TO DCD FILE Equilibration.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: 16000 113.441 -27.5002 -128.305 -24.8734 -130.682 -96.4751 -47.1926 15.2291 43.7046 GPRESSURE: 16000 120.403 16.3064 -121.076 -52.063 -78.4212 -107.48 -55.3074 65.6167 66.8134 PRESSAVG: 16000 96.5272 9.36551 -76.1975 3.43112 -38.8355 -16.6834 17.5157 133.767 -118.785 GPRESSAVG: 16000 85.683 -1.30558 -64.3307 0.261137 -39.6018 -18.5933 11.3636 139.796 -107.897 TIMING: 16000 CPU: 48.8924, 0.00375205/step Wall: 48.8924, 0.00375205/step, 0.504442 hours remaining, 204.382812 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: 16000 760.0038 2083.3275 2026.4008 120.4345 -206104.6329 17877.9602 116.6754 0.0000 34268.6147 -148851.2159 299.2763 -183119.8307 -148757.6587 299.3219 8.8214 36.2650 558368.3421 -20.3645 -20.6053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 PRESSURE: 16040 -117.314 -44.694 39.3506 -11.6336 -221.107 98.0741 43.2379 40.2341 85.4468 GPRESSURE: 16040 -85.5874 -38.8224 50.1814 -16.3414 -197.764 89.0753 14.0247 73.7347 134.548 PRESSAVG: 16040 59.9857 29.3902 -3.19393 51.8986 11.0514 -11.2774 42.7035 26.6727 7.49984 GPRESSAVG: 16040 71.157 42.3022 -10.5259 56.0274 7.09408 -16.511 54.4264 21.5542 1.18348 TIMING: 16040 CPU: 49.0102, 0.00294317/step Wall: 49.0102, 0.00294317/step, 0.395661 hours remaining, 204.382812 MB of memory in use. ENERGY: 16040 765.9598 2103.3563 1988.1964 119.0687 -206147.9289 17817.6407 126.6051 0.0000 34294.8560 -148932.2459 299.5055 -183227.1019 -148829.1886 299.1802 -84.3246 -49.6011 558057.9910 26.1790 26.4782 PRESSURE: 16080 77.7921 -142.935 98.8437 -119.529 42.7403 216.913 72.7288 77.1757 -81.0098 GPRESSURE: 16080 90.8845 -126.172 104.112 -84.2412 99.9172 261.7 7.95709 26.2132 -55.5916 PRESSAVG: 16080 -28.5069 -76.4261 88.7456 -47.8949 75.0274 123.871 73.4688 21.5182 -0.661725 GPRESSAVG: 16080 -33.4756 -84.4756 93.1472 -52.1133 77.4655 117.049 61.3939 37.2565 1.17746 TIMING: 16080 CPU: 49.1276, 0.00293539/step Wall: 49.1276, 0.00293539/step, 0.394582 hours remaining, 204.386719 MB of memory in use. ENERGY: 16080 756.4503 2118.2871 1975.7438 112.5089 -206519.0856 18091.3636 117.4424 0.0000 34403.1962 -148944.0932 300.4517 -183347.2894 -148843.5894 299.8654 13.1742 45.0700 556971.7194 15.2863 15.0558 PRESSURE: 16120 49.4443 -90.4343 -0.399987 -117.047 161.859 101.087 -43.1219 -26.8779 112.545 GPRESSURE: 16120 78.3031 -107.877 -35.19 -88.5989 163.461 100.373 -51.8022 -80.3126 179.084 PRESSAVG: 16120 -53.2376 -112.36 83.5889 -106.919 15.3451 103.244 49.8132 -42.382 156.059 GPRESSAVG: 16120 -51.2608 -107.315 85.4189 -103.843 18.5592 116.319 47.1335 -52.845 152.447 TIMING: 16120 CPU: 49.2435, 0.00289673/step Wall: 49.2435, 0.00289673/step, 0.389353 hours remaining, 204.386719 MB of memory in use. ENERGY: 16120 738.7307 2134.5442 1970.6280 105.2506 -206329.5740 18080.5430 112.8207 0.0000 34221.6422 -148965.4149 298.8661 -183187.0571 -148869.5849 298.4256 107.9492 140.2827 555932.5627 39.3888 39.9150 PRESSURE: 16160 191.307 -59.4749 -87.4014 -110.255 -47.9372 15.199 -64.1831 -57.704 -100.704 GPRESSURE: 16160 163.927 -103.741 -91.3821 -104.37 13.7663 7.6885 -19.0164 -16.9445 -32.364 PRESSAVG: 16160 -32.6316 24.2462 -6.86159 -17.2515 -81.3261 -41.1533 -11.268 -152.851 148.407 GPRESSAVG: 16160 -31.0609 18.7247 -8.29584 -10.261 -78.8123 -47.2928 -6.15057 -158.914 145.192 TIMING: 16160 CPU: 49.3596, 0.00290269/step Wall: 49.3596, 0.00290269/step, 0.390121 hours remaining, 204.386719 MB of memory in use. ENERGY: 16160 724.3723 2083.9823 1979.3597 117.3103 -206341.1744 17836.0576 125.5772 0.0000 34474.3589 -149000.1562 301.0732 -183474.5150 -148913.5601 299.8074 14.2221 48.4430 555728.2813 11.4832 11.7728 PRESSURE: 16200 -46.334 265.463 -56.2457 198.438 -61.02 16.4057 -22.4007 75.5559 314.79 GPRESSURE: 16200 -6.12345 270.119 -79.876 155.239 -16.8787 -11.2693 -101.163 23.6351 322.228 PRESSAVG: 16200 -38.7533 109.658 -135.165 42.2577 -109.154 23.3634 -106.967 5.43605 -18.3207 GPRESSAVG: 16200 -41.3247 113.486 -137.702 29.2207 -107.524 20.7909 -113.621 10.4071 -16.5994 TIMING: 16200 CPU: 49.4752, 0.00289162/step Wall: 49.4752, 0.00289162/step, 0.388601 hours remaining, 204.386719 MB of memory in use. ENERGY: 16200 740.5359 2035.1126 2014.7271 121.8717 -206209.3531 17966.1691 135.8474 0.0000 34215.1847 -148979.9046 298.8097 -183195.0893 -148882.6576 299.3042 69.1455 99.7420 555525.4624 -55.4092 -55.1493 PRESSURE: 16240 -197.503 132.52 -99.1952 91.0791 -131.808 -79.7253 -145.528 90.1082 -584.396 GPRESSURE: 16240 -168.017 126.136 -22.6998 110.35 -100.746 -192.057 -99.9644 47.6452 -529.705 PRESSAVG: 16240 15.223 67.4709 -27.2412 9.6931 9.51933 -52.9647 -24.8461 87.4232 13.1475 GPRESSAVG: 16240 18.5702 71.7141 -15.4511 14.9384 2.40358 -48.4105 -17.6086 86.9293 17.1994 TIMING: 16240 CPU: 49.5898, 0.00286354/step Wall: 49.5898, 0.00286354/step, 0.384796 hours remaining, 204.386719 MB of memory in use. ENERGY: 16240 735.7751 2027.5513 1989.9029 101.8437 -206061.2315 17729.4508 127.0766 0.0000 34281.7331 -149067.8979 299.3909 -183349.6310 -148966.7836 299.6854 -304.5689 -266.1561 556898.4933 12.6299 12.7244 PRESSURE: 16280 -92.8107 -134.689 216.39 -113.881 49.9707 -143.333 146.712 -61.4932 -319.406 GPRESSURE: 16280 -73.9091 -66.2634 198.202 -116.201 57.3955 -140.219 117.564 -115.952 -253.207 PRESSAVG: 16280 97.3865 -110.987 27.7859 -122.036 47.1125 -227.777 -39.6603 -89.5262 -144.24 GPRESSAVG: 16280 93.6754 -117.373 12.4765 -115.481 48.3904 -229.361 -40.1216 -90.9958 -142.013 TIMING: 16280 CPU: 49.706, 0.00290644/step Wall: 49.706, 0.00290644/step, 0.390529 hours remaining, 204.386719 MB of memory in use. ENERGY: 16280 761.0337 2067.6239 2014.7861 110.1752 -205870.9556 17632.4305 113.9384 0.0000 34155.2033 -149015.7646 298.2859 -183170.9679 -148921.1356 298.9632 -120.7487 -89.9067 556532.8372 0.0862 0.0176 LDB: ============= START OF LOAD BALANCING ============== 53.1154 LDB: ============== END OF LOAD BALANCING =============== 53.1155 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53.117 PRESSURE: 16320 -50.9032 -213.331 -158.546 -113.207 -27.1995 -88.8812 -126.471 -100.364 -276.006 GPRESSURE: 16320 -40.4021 -179.914 -117.556 -160.029 3.07488 -95.4694 -61.4846 -155.335 -219.308 PRESSAVG: 16320 -53.9268 -124.781 -26.9519 -56.2317 103.383 -94.7879 -54.3859 -70.0624 -70.5751 GPRESSAVG: 16320 -52.81 -130.147 -21.9092 -54.5367 104.458 -92.8114 -59.496 -71.3424 -71.3508 TIMING: 16320 CPU: 49.8244, 0.00295834/step Wall: 49.8244, 0.00295834/step, 0.397469 hours remaining, 203.812500 MB of memory in use. ENERGY: 16320 770.4978 2101.4891 1997.0478 117.2869 -205942.3683 17543.0987 114.1671 0.0000 34303.0038 -148995.7771 299.5767 -183298.7809 -148902.0100 299.3104 -118.0362 -85.5450 556108.0867 -7.0396 -6.5677 PRESSURE: 16360 -128.411 -130.493 -99.0819 -18.0717 113.534 33.0767 20.3325 -1.95502 -121.779 GPRESSURE: 16360 -111.469 -125.345 -213.956 -55.7983 140.532 92.2055 53.7048 34.6991 -65.3103 PRESSAVG: 16360 56.0541 -69.4404 -97.8159 45.7489 33.5974 -80.882 -8.72654 -112.983 -36.4473 GPRESSAVG: 16360 55.3463 -58.2407 -100.144 39.4946 34.7054 -88.9127 2.45049 -107.713 -36.5615 TIMING: 16360 CPU: 49.94, 0.00289014/step Wall: 49.94, 0.00289014/step, 0.388274 hours remaining, 203.921875 MB of memory in use. ENERGY: 16360 731.6322 2107.8951 1978.1787 122.1893 -205730.3283 17750.9359 110.4730 0.0000 33948.0241 -148981.0000 296.4765 -182929.0241 -148884.5690 298.7593 -45.5518 -12.0824 556539.4924 17.7348 17.8301 LDB: ============= START OF LOAD BALANCING ============== 53.4073 LDB: Largest compute 4820 load 0.029440 is 25.3% of average load 0.116434 LDB: Average compute 0.001714 is 1.5% of average load 0.116434 LDB: TIME 53.4096 LOAD: AVG 0.116434 MAX 0.160759 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.922 MB LDB: TIME 53.4099 LOAD: AVG 0.116434 MAX 0.160759 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.922 MB LDB: TIME 53.41 LOAD: AVG 0.116434 MAX 0.160759 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.922 MB LDB: ============== END OF LOAD BALANCING =============== 53.4117 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53.4162 PRESSURE: 16400 55.0004 -75.9095 -38.8457 2.95889 -327.888 -87.2432 60.106 -37.8038 -195.883 GPRESSURE: 16400 33.1842 -4.34536 42.7433 -6.86425 -272.233 -64.7286 -4.10978 -33.7632 -133.779 PRESSAVG: 16400 0.392974 -11.5046 2.88619 80.7796 -24.645 4.46618 113.517 8.52131 -23.6124 GPRESSAVG: 16400 1.35784 -19.5419 12.6191 91.9488 -24.4746 12.4899 103.122 9.49319 -23.4132 TIMING: 16400 CPU: 50.065, 0.00312702/step Wall: 50.065, 0.00312702/step, 0.420063 hours remaining, 204.957031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16400 728.2764 2091.6188 2008.8863 127.3861 -205506.6696 17402.4841 110.2871 0.0000 34053.1964 -148984.5344 297.3950 -183037.7308 -148882.3738 297.9903 -156.2567 -124.2760 556945.8962 -15.9548 -15.5100 PRESSURE: 16440 -237.43 -62.8778 -106.306 -64.1284 -353.016 -216.218 24.2364 -38.0206 -130.394 GPRESSURE: 16440 -182.486 -43.0211 4.62444 -50.138 -346.712 -218.107 -47.3105 -69.7033 -71.8531 PRESSAVG: 16440 88.4702 27.079 -134.641 67.7163 -148.816 -100.225 -28.6816 7.5888 76.739 GPRESSAVG: 16440 90.7793 34.2856 -147.853 50.0732 -154.677 -93.6367 -19.5376 6.60677 80.4568 TIMING: 16440 CPU: 50.1822, 0.00292841/step Wall: 50.1822, 0.00292842/step, 0.393352 hours remaining, 203.464844 MB of memory in use. ENERGY: 16440 751.8478 2068.9131 1976.2385 115.5879 -205371.4420 17301.3647 119.4204 0.0000 34087.7339 -148950.3356 297.6967 -183038.0695 -148859.2533 298.4566 -240.2800 -200.3502 556914.9952 5.4644 5.5198 PRESSURE: 16480 144.937 84.286 -102.725 74.6375 24.6583 -146.009 -8.97711 42.9489 47.5244 GPRESSURE: 16480 179.244 115.186 -92.1287 28.2363 54.0593 -134.634 -44.4919 13.6023 81.1806 PRESSAVG: 16480 107.202 -67.3211 -127.834 -68.7937 -153.391 -210.09 -15.5243 1.73593 93.6803 GPRESSAVG: 16480 105.706 -67.6526 -115.296 -68.1876 -145.164 -218.69 -21.7278 3.00236 86.5858 TIMING: 16480 CPU: 50.2991, 0.00292378/step Wall: 50.2991, 0.00292378/step, 0.392696 hours remaining, 203.464844 MB of memory in use. ENERGY: 16480 748.0252 2075.5237 1969.7629 116.2317 -205999.7352 17759.3238 120.1298 0.0000 34256.9430 -148953.7951 299.1744 -183210.7381 -148853.1053 298.6491 72.3731 104.8279 555579.3204 15.8304 15.7094 PRESSURE: 16520 148.891 -155.69 -97.3921 -184.118 108.474 -81.6323 -112.184 22.2142 -416.973 GPRESSURE: 16520 193.695 -158.693 -71.345 -288.207 96.6656 -193.999 -159.846 -94.4509 -340.534 PRESSAVG: 16520 35.1862 -85.5146 -79.9442 -110.457 34.6973 -114.757 -33.1987 26.7127 -111.813 GPRESSAVG: 16520 30.7834 -82.9851 -81.0537 -110.85 33.987 -120.716 -33.0884 26.6446 -106.55 TIMING: 16520 CPU: 50.4184, 0.00298153/step Wall: 50.4184, 0.00298153/step, 0.400419 hours remaining, 203.464844 MB of memory in use. ENERGY: 16520 718.7930 2023.5016 1994.3349 115.8397 -205843.2953 17707.9873 116.0449 0.0000 34233.1647 -148933.6292 298.9667 -183166.7939 -148838.2089 299.4627 -53.2026 -16.7244 556776.6077 -13.9765 -13.9265 PRESSURE: 16560 118.209 -232.507 195.828 -250.95 -136.56 89.7747 109.134 168.562 -263.021 GPRESSURE: 16560 123.9 -231.332 119.548 -206.93 -97.4602 87.0902 161.957 212.344 -206.528 PRESSAVG: 16560 240.55 -105.431 146.85 -125.5 28.6085 -125.035 77.0581 -20.7237 -178.634 GPRESSAVG: 16560 240.43 -108.385 136.18 -122.925 36.0273 -119.287 71.6805 -23.3245 -185.692 TIMING: 16560 CPU: 50.5358, 0.00293495/step Wall: 50.5358, 0.00293495/step, 0.394131 hours remaining, 203.464844 MB of memory in use. ENERGY: 16560 724.9825 2090.9244 1998.3250 111.5866 -205942.0454 17636.1179 109.7016 0.0000 34285.5521 -148984.8552 299.4243 -183270.4074 -148885.4446 299.6067 -93.7911 -60.0293 557010.1678 30.1746 30.2551 PRESSURE: 16600 52.4471 63.1271 -40.3123 26.7167 17.6278 -135.62 -115.036 -61.5842 -123.642 GPRESSURE: 16600 101.523 34.6741 4.52629 1.25841 46.2338 -156.265 -104.707 -111.238 -100.112 PRESSAVG: 16600 87.6386 -29.3677 28.918 -48.0071 -72.801 -0.16496 -53.8064 59.8247 -16.0002 GPRESSAVG: 16600 92.3462 -31.8323 43.046 -43.4644 -74.9906 10.4718 -56.3515 46.9998 -18.4161 TIMING: 16600 CPU: 50.6542, 0.0029603/step Wall: 50.6542, 0.0029603/step, 0.397503 hours remaining, 203.464844 MB of memory in use. ENERGY: 16600 744.2611 2081.7904 1992.8604 117.3342 -206244.8472 17870.0625 114.2921 0.0000 34310.8289 -149013.4177 299.6450 -183324.2466 -148909.2537 299.3844 -17.8556 15.8816 556863.3744 -0.3876 -0.3535 PRESSURE: 16640 104.155 54.2398 -63.0316 -54.4291 132.741 -79.3419 -62.0201 53.902 -187.552 GPRESSURE: 16640 117.902 156.673 22.6745 -104.764 190.765 -92.2856 -91.3231 79.8694 -140.62 PRESSAVG: 16640 119.591 53.284 90.5556 -29.3371 102.179 -70.6174 55.7171 27.2329 -155.139 GPRESSAVG: 16640 116.254 60.2862 88.3463 -37.7294 99.0003 -81.4172 50.7004 40.6212 -147.253 TIMING: 16640 CPU: 50.7738, 0.00298979/step Wall: 50.7738, 0.00298979/step, 0.401429 hours remaining, 203.464844 MB of memory in use. ENERGY: 16640 746.9809 2091.8354 2003.6228 115.9474 -206075.1576 17942.8206 116.5947 0.0000 34046.9762 -149010.3796 297.3407 -183057.3558 -148916.3254 299.1566 16.4476 56.0155 556388.2205 22.2105 22.6673 PRESSURE: 16680 21.6991 -23.2268 -264.45 -159.54 -58.6001 56.2207 -174.181 200.2 -164.849 GPRESSURE: 16680 87.3052 24.7946 -252.04 -106.901 27.9038 121.711 -150.904 193.669 -213.454 PRESSAVG: 16680 51.1677 182.109 -211.569 59.8326 -234.619 -35.5452 -160.307 107.588 -15.0775 GPRESSAVG: 16680 54.7783 174.055 -209.561 71.1054 -235.342 -41.8181 -150.786 108.019 -18.5741 TIMING: 16680 CPU: 50.8897, 0.00289739/step Wall: 50.8897, 0.00289739/step, 0.388991 hours remaining, 203.464844 MB of memory in use. ENERGY: 16680 753.7532 2083.7181 1984.4792 130.4659 -206162.7950 17720.6711 117.9158 0.0000 34322.7706 -149049.0213 299.7493 -183371.7918 -148953.4721 299.1294 -67.2500 -32.7482 556250.8212 -66.1763 -66.3792 PRESSURE: 16720 218.65 151.108 -389.469 52.1126 -158.773 -129.567 -269.105 35.695 -133.886 GPRESSURE: 16720 198.064 177.347 -262.043 41.3666 -158.459 -113.281 -353.386 -28.7521 -14.4195 PRESSAVG: 16720 113.601 142.3 -171 17.5872 -45.0067 -152.614 -70.5898 -2.68959 -108.513 GPRESSAVG: 16720 111.881 146.718 -182.898 5.97354 -44.9018 -152.048 -65.4169 -2.07121 -106.725 TIMING: 16720 CPU: 51.0059, 0.00290647/step Wall: 51.0059, 0.00290647/step, 0.390177 hours remaining, 203.464844 MB of memory in use. ENERGY: 16720 716.3962 2091.4660 2013.8813 120.9591 -206087.2136 17696.3653 118.1110 0.0000 34303.1000 -149026.9348 299.5775 -183330.0347 -148925.3321 299.2253 -24.6695 8.3950 556125.2638 -13.3062 -13.2486 PRESSURE: 16760 35.8066 133.808 -45.3305 65.8967 -62.8174 82.6341 -10.7652 157.946 -152.528 GPRESSURE: 16760 66.6388 148.881 -39.0209 -15.0774 -56.3475 178.387 -53.043 25.5058 -104.801 PRESSAVG: 16760 116.163 15.1434 -180.588 -65.4161 -133.365 -120.013 -100.216 9.58677 1.08651 GPRESSAVG: 16760 113.976 10.1479 -169.894 -57.3835 -134.992 -115.871 -102.014 -1.14488 3.02534 TIMING: 16760 CPU: 51.1234, 0.00293696/step Wall: 51.1234, 0.00293696/step, 0.394238 hours remaining, 203.464844 MB of memory in use. ENERGY: 16760 751.6558 2088.9184 1973.9631 112.6732 -206169.9524 17766.0350 114.7933 0.0000 34330.6676 -149031.2458 299.8183 -183361.9135 -148935.9301 299.5018 -59.8462 -31.5034 555836.3257 -5.3719 -5.9967 PRESSURE: 16800 -165.259 63.5882 -92.6606 -11.1743 -142.84 62.3588 -44.03 43.2334 -180.336 GPRESSURE: 16800 -127.529 18.385 -122.685 63.897 -131.014 106.955 -43.1968 74.6694 -126.672 PRESSAVG: 16800 90.2708 73.5516 1.12592 7.64357 -201.82 1.55971 26.5751 36.7414 105.062 GPRESSAVG: 16800 88.2213 80.8073 -7.4691 7.0401 -197.126 6.71605 33.4546 37.206 103.607 TIMING: 16800 CPU: 51.2416, 0.00295349/step Wall: 51.2416, 0.00295349/step, 0.396423 hours remaining, 203.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16800 742.1829 2089.9383 1995.3956 123.2125 -206172.0904 17652.8769 120.0313 0.0000 34396.5148 -149051.9381 300.3933 -183448.4529 -148957.6444 299.5866 -162.8117 -128.4052 557061.4641 -2.1624 -1.7659 PRESSURE: 16840 -22.4344 7.15995 113.267 -68.2098 -106.249 182.791 113.469 56.8232 -95.4185 GPRESSURE: 16840 55.0192 -2.90442 73.3852 -93.6591 -66.9892 245.638 133.985 49.5344 -113.302 PRESSAVG: 16840 127.327 78.227 43.6394 -10.5274 15.7903 120.21 71.1452 35.5417 -116.796 GPRESSAVG: 16840 128.745 73.0251 45.5411 -8.8755 9.74646 110.834 67.6383 48.8543 -111.738 TIMING: 16840 CPU: 51.3591, 0.00293843/step Wall: 51.3591, 0.00293843/step, 0.39437 hours remaining, 203.464844 MB of memory in use. ENERGY: 16840 742.7280 2162.3723 1957.7234 125.3112 -206329.8160 17951.2691 129.7278 0.0000 34209.6918 -149050.9924 298.7617 -183260.6842 -148950.9191 299.8744 -74.7007 -41.7573 557149.6199 8.7739 8.9178 PRESSURE: 16880 254.494 8.08739 -27.598 -37.0347 277.201 -157.816 -116.274 -297.279 -44.491 GPRESSURE: 16880 242.318 -61.1972 -9.86874 -33.3387 311.663 -157.919 -182.821 -289.736 38.9805 PRESSAVG: 16880 54.0483 -38.0678 74.5697 -90.6511 119.144 -19.1722 38.7108 -153.108 -16.9597 GPRESSAVG: 16880 59.8206 -44.1486 83.1832 -96.102 119.957 -1.14537 33.6126 -164.212 -23.3692 TIMING: 16880 CPU: 51.4759, 0.00292085/step Wall: 51.4759, 0.00292085/step, 0.391979 hours remaining, 203.464844 MB of memory in use. ENERGY: 16880 719.6797 2125.1697 1946.9793 107.9872 -206657.5943 18071.3900 116.3577 0.0000 34532.0232 -149038.0075 301.5767 -183570.0307 -148937.7011 299.7217 162.4013 197.6537 555645.1741 52.0774 52.1361 PRESSURE: 16920 89.7762 2.37442 271.459 -1.52537 -380.072 55.0816 145.874 -75.8573 -149.405 GPRESSURE: 16920 50.4912 -57.2671 312.583 66.5525 -296.362 43.4466 -2.99106 -115.16 -110.607 PRESSAVG: 16920 117.863 35.7196 94.9008 -0.361453 -187.136 10.1486 -5.03621 -110.702 24.9613 GPRESSAVG: 16920 113.982 47.005 91.8627 -0.347375 -182.305 -5.71204 -8.13353 -113.016 23.5153 TIMING: 16920 CPU: 51.5914, 0.00288551/step Wall: 51.5914, 0.00288551/step, 0.387203 hours remaining, 203.464844 MB of memory in use. ENERGY: 16920 762.1943 2053.7821 1980.1321 121.0131 -205912.7384 17740.9324 119.1422 0.0000 34202.0881 -148933.4540 298.6953 -183135.5422 -148832.1261 299.7973 -146.5668 -118.8258 557231.8607 -14.7707 -14.9358 PRESSURE: 16960 -125.637 -58.4897 103.041 34.2718 245.851 121.399 -10.2372 -12.2501 156.673 GPRESSURE: 16960 -48.6132 -124.199 212.776 8.24358 248.931 61.0063 -78.9426 67.2747 204.313 PRESSAVG: 16960 161.222 -17.3216 125.793 42.8703 -6.85185 70.8139 -26.0628 -72.8773 -90.1642 GPRESSAVG: 16960 164.81 -21.0941 131.63 43.5234 -13.1199 64.72 -27.7948 -56.2768 -86.5726 TIMING: 16960 CPU: 51.7073, 0.00289841/step Wall: 51.7073, 0.00289841/step, 0.388902 hours remaining, 203.464844 MB of memory in use. ENERGY: 16960 725.2049 2134.2238 1965.1378 105.0236 -206117.1388 17989.7387 113.1084 0.0000 34180.2990 -148904.4026 298.5051 -183084.7016 -148808.8083 298.8203 92.2956 134.8770 556374.4777 21.4019 21.7059 PRESSURE: 17000 338.406 -53.871 -176.75 31.3525 -43.0898 88.6681 -148.888 -39.9922 -180.586 GPRESSURE: 17000 359.173 -45.3788 -143.51 -0.124736 -21.7699 42.8097 -171.53 26.0013 -101.046 PRESSAVG: 17000 89.0306 -43.7061 20.0655 45.5021 67.2776 72.828 -15.5717 -56.1959 -116.306 GPRESSAVG: 17000 91.5722 -46.3194 12.8994 51.1644 67.3505 79.209 -17.3778 -55.7766 -118.459 TIMING: 17000 CPU: 51.8231, 0.00289559/step Wall: 51.8231, 0.00289559/step, 0.388491 hours remaining, 203.464844 MB of memory in use. ENERGY: 17000 704.2998 2043.3610 1946.2195 113.3377 -206177.6242 18006.4756 115.9901 0.0000 34297.3757 -148950.5649 299.5275 -183247.9406 -148857.2327 299.0272 38.2435 78.7856 557139.5996 13.3341 13.4881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE Equilibration.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 -49.6104 -87.8763 -219.641 -15.6347 49.7544 54.1584 -184.568 1.84024 237.128 GPRESSURE: 17040 39.4225 -109.38 -206.257 32.1439 77.8711 135.216 -123.779 24.8824 217.079 PRESSAVG: 17040 -23.2774 -92.6409 -142.669 -7.64072 -67.6844 164.687 -106.602 65.891 -85.5569 GPRESSAVG: 17040 -28.4509 -84.8521 -152.2 -6.53417 -58.9553 176.282 -91.692 53.9141 -88.4659 TIMING: 17040 CPU: 52.0096, 0.00466191/step Wall: 52.0096, 0.00466191/step, 0.625421 hours remaining, 203.589844 MB of memory in use. ENERGY: 17040 722.8300 2069.1466 1989.7814 109.0354 -206440.3176 18065.5269 121.5414 0.0000 34468.4438 -148894.0121 301.0215 -183362.4559 -148800.0779 299.5274 79.0908 111.4577 557025.0670 -58.8396 -58.6240 PRESSURE: 17080 -24.5928 232.112 -84.4686 197.418 329.934 -80.263 -47.9581 -28.2713 38.5162 GPRESSURE: 17080 -21.2802 231.023 -176.667 235.864 365.489 -99.0655 17.1796 6.79728 112.521 PRESSAVG: 17080 24.0734 42.131 -58.764 56.3651 27.7312 -34.9394 -19.1863 -28.8119 -26.3975 GPRESSAVG: 17080 24.0329 36.6651 -46.3955 62.5895 23.9441 -40.2941 -24.9593 -19.4376 -21.551 TIMING: 17080 CPU: 52.1256, 0.00289983/step Wall: 52.1256, 0.00289983/step, 0.388996 hours remaining, 203.589844 MB of memory in use. ENERGY: 17080 699.3425 2079.7443 1966.0241 120.1903 -206463.8806 18038.7640 122.5075 0.0000 34493.6549 -148943.6529 301.2417 -183437.3078 -148850.2890 299.9684 114.6192 152.2435 556426.4951 8.4690 8.8087 PRESSURE: 17120 -108.266 40.5637 159.392 -76.2586 249.815 -66.583 180.3 -38.1323 64.3008 GPRESSURE: 17120 -73.1366 -26.2501 96.1467 -32.1311 347.39 -21.4465 239.386 -25.8403 39.3274 PRESSAVG: 17120 -122.182 17.2484 -31.4363 -59.9472 184.072 -72.5225 6.77844 -29.26 -75.9194 GPRESSAVG: 17120 -126.166 19.1239 -35.9088 -64.4768 183.555 -68.2987 1.89636 -28.6828 -71.9937 TIMING: 17120 CPU: 52.2414, 0.0028954/step Wall: 52.2414, 0.0028954/step, 0.38837 hours remaining, 203.589844 MB of memory in use. ENERGY: 17120 763.0797 2075.0660 1974.7678 98.6164 -206398.7589 17975.0061 123.3546 0.0000 34480.5214 -148908.3470 301.1270 -183388.8683 -148816.5795 300.5535 68.6165 104.5270 556452.2570 -4.6765 -4.8682 PRESSURE: 17160 279.628 240.539 -23.5459 106.86 -68.4299 -19.4991 0.109777 12.9967 -229.775 GPRESSURE: 17160 286.897 233.474 -34.7596 53.1176 -28.5461 14.9177 -34.776 -42.9111 -180.235 PRESSAVG: 17160 43.815 223.067 97.1181 89.909 -15.4346 53.7967 108.707 94.3538 -78.0368 GPRESSAVG: 17160 48.5355 223.867 98.5228 84.9739 -17.1671 45.6352 106.065 94.3148 -80.3235 TIMING: 17160 CPU: 52.3586, 0.00293002/step Wall: 52.3586, 0.00293002/step, 0.392981 hours remaining, 203.589844 MB of memory in use. ENERGY: 17160 769.1705 2097.8018 1980.6162 115.7465 -206349.4938 17950.8634 112.0030 0.0000 34434.7367 -148888.5557 300.7271 -183323.2924 -148799.0437 300.6586 -6.1923 26.0385 557499.8475 -16.5521 -16.3184 PRESSURE: 17200 184.432 38.3082 -134.255 -64.6386 24.67 -86.6474 -110.592 -60.6878 159.985 GPRESSURE: 17200 115.27 55.9769 -62.9386 7.25414 145.488 23.7345 -101.496 -87.5109 210.376 PRESSAVG: 17200 215.974 117.807 -9.08372 -3.51974 -110.889 -60.4007 4.62504 -40.1625 -73.5493 GPRESSAVG: 17200 213.953 111.723 -17.7316 -0.449969 -110.859 -55.6169 14.4216 -41.9016 -71.8571 TIMING: 17200 CPU: 52.4742, 0.00289035/step Wall: 52.4742, 0.00289035/step, 0.387628 hours remaining, 203.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17200 750.6881 2130.5483 1981.6813 108.3437 -206356.4615 18082.7611 113.6610 0.0000 34330.5779 -148858.2000 299.8175 -183188.7779 -148760.4098 300.4263 123.0288 157.0448 556982.7816 10.5118 10.4123 PRESSURE: 17240 45.947 -12.6736 130.34 -56.4882 -108.384 -52.3811 151.001 -35.835 -132.002 GPRESSURE: 17240 184.787 64.939 150.083 -74.1093 -110.799 -25.6302 163.82 -120.63 -148.981 PRESSAVG: 17240 30.0625 76.6861 -3.7192 6.80529 29.6083 -87.7679 30.4459 -64.8931 24.8037 GPRESSAVG: 17240 28.6208 71.6442 4.82277 6.12684 32.1586 -91.4583 22.2372 -68.2629 23.3112 TIMING: 17240 CPU: 52.5897, 0.00288665/step Wall: 52.5897, 0.00288665/step, 0.3871 hours remaining, 203.589844 MB of memory in use. ENERGY: 17240 779.2123 2057.4309 1983.4227 110.4258 -206056.5323 17875.9225 113.6431 0.0000 34193.1349 -148943.3400 298.6172 -183136.4749 -148840.4742 299.0591 -64.8127 -24.9976 557550.4309 28.1582 28.0302 PRESSURE: 17280 43.2507 113.236 106.085 124.591 -101.522 -263.903 121.249 -273.492 -141.636 GPRESSURE: 17280 49.1057 78.7491 122.466 127.495 -49.0595 -365.757 161.443 -219.832 -96.4834 PRESSAVG: 17280 123.269 -59.2278 29.4268 -73.6435 -70.3356 -157.989 40.1665 -163.651 -30.2999 GPRESSAVG: 17280 122.458 -46.1501 31.3973 -75.4284 -67.8271 -146.996 43.8523 -169.711 -34.2248 TIMING: 17280 CPU: 52.7059, 0.00290544/step Wall: 52.7059, 0.00290544/step, 0.389587 hours remaining, 203.589844 MB of memory in use. ENERGY: 17280 742.2182 2134.1928 1954.5420 107.3938 -206084.8634 17794.0962 117.7965 0.0000 34174.6993 -149059.9246 298.4561 -183234.6238 -148962.6468 298.8913 -66.6358 -32.1457 557426.2325 7.5444 6.8021 PRESSURE: 17320 -8.31263 -160.639 -107.698 -140.342 -79.9364 -188.346 -185.409 -160.008 -297.603 GPRESSURE: 17320 62.7479 -140.801 -3.14194 -110.476 -76.1281 -168.774 -235.385 -149.226 -263.166 PRESSAVG: 17320 31.4562 -33.6314 -6.53383 -16.5379 19.8535 -143.694 -30.7284 -125.721 -111.989 GPRESSAVG: 17320 35.351 -30.038 -9.58172 -18.8614 17.8701 -155.234 -35.327 -118.998 -113.575 TIMING: 17320 CPU: 52.8231, 0.00293088/step Wall: 52.8231, 0.00293087/step, 0.392965 hours remaining, 203.589844 MB of memory in use. ENERGY: 17320 749.7185 2070.3240 1983.5776 120.4951 -206277.0504 17752.4928 118.1427 0.0000 34384.3223 -149097.9774 300.2868 -183482.2997 -149000.4544 299.1608 -128.6175 -92.1821 557205.0007 -20.2263 -20.1178 PRESSURE: 17360 90.2051 -3.4671 -7.48687 6.70021 -168.814 -14.7416 -143.123 -87.4766 25.4662 GPRESSURE: 17360 58.4577 81.2392 34.2322 -39.6431 -65.9933 31.759 -174.559 -87.3047 37.0875 PRESSAVG: 17360 13.0956 -35.9956 52.0332 -5.83675 -32.0986 -177.994 -63.2399 -192.072 -28.7966 GPRESSAVG: 17360 15.3388 -48.237 59.2236 2.95312 -40.2309 -183.2 -67.5664 -191.619 -23.8192 TIMING: 17360 CPU: 52.9397, 0.00291454/step Wall: 52.9397, 0.00291454/step, 0.390743 hours remaining, 203.589844 MB of memory in use. ENERGY: 17360 714.9792 2088.3700 1988.5226 110.9951 -206255.2561 17895.3186 117.2993 0.0000 34265.5545 -149074.2169 299.2496 -183339.7714 -148976.0619 299.9860 -17.7142 9.8506 557562.5300 -15.9332 -16.2371 PRESSURE: 17400 66.8601 82.4893 43.6038 -19.0755 217.716 119.148 7.45619 -71.8978 143.247 GPRESSURE: 17400 105.471 123.663 27.8273 -54.4725 255.412 24.4436 98.649 -156.685 181.204 PRESSAVG: 17400 61.3457 6.26682 84.2494 -45.3791 -17.6644 66.3239 -10.2812 -86.3823 16.9211 GPRESSAVG: 17400 52.7037 1.60993 74.9598 -42.9798 -6.6631 72.994 -6.48105 -91.5614 15.3095 TIMING: 17400 CPU: 53.056, 0.00290759/step Wall: 53.056, 0.0029076/step, 0.389779 hours remaining, 203.589844 MB of memory in use. ENERGY: 17400 719.4443 2119.7163 1977.7024 107.4629 -206306.7997 18018.0082 117.4098 0.0000 34087.0527 -149160.0031 297.6907 -183247.0558 -149059.9051 298.5247 142.6078 180.6954 557007.0239 20.2008 20.4500 PRESSURE: 17440 6.93122 60.8788 -111.42 -54.3814 -127.581 -29.4029 -152.697 -116.545 111.006 GPRESSURE: 17440 70.6673 120.156 -144.428 -70.4635 -75.5163 17.0732 -156.877 -165.666 91.4808 PRESSAVG: 17440 -24.9945 71.4041 49.6378 -43.0647 50.8846 119.518 30.1234 -30.4412 64.3656 GPRESSAVG: 17440 -24.9398 79.3671 59.8864 -39.9839 50.2447 128.418 29.145 -24.4388 65.5658 TIMING: 17440 CPU: 53.1717, 0.00289134/step Wall: 53.1717, 0.00289134/step, 0.387568 hours remaining, 203.589844 MB of memory in use. ENERGY: 17440 755.6343 2090.0516 1997.4400 127.5687 -206456.8057 17917.5717 113.6583 0.0000 34283.7987 -149171.0824 299.4089 -183454.8811 -149075.3275 298.7811 -3.2144 28.8773 556365.2736 30.0852 30.2902 PRESSURE: 17480 157.135 8.11755 -122.496 -73.5354 36.9623 -145.595 -100.94 -85.3097 116.194 GPRESSURE: 17480 195.739 43.4328 -56.7831 -97.8921 36.2119 -203.805 -146.061 -51.6589 185.571 PRESSAVG: 17480 48.3078 24.0677 48.8647 -76.2088 -104.829 -59.2515 24.734 -47.6553 116.164 GPRESSAVG: 17480 57.4103 27.983 53.7537 -87.3684 -108.831 -60.0336 17.9813 -49.1663 110.952 TIMING: 17480 CPU: 53.2874, 0.00289303/step Wall: 53.2874, 0.00289303/step, 0.387762 hours remaining, 203.589844 MB of memory in use. ENERGY: 17480 699.1093 2047.7569 2004.6018 123.3169 -206417.7806 18010.2698 115.8694 0.0000 34164.0780 -149252.7786 298.3634 -183416.8566 -149160.5448 298.6526 103.4305 139.1742 556333.1854 19.8810 19.8436 PRESSURE: 17520 -76.3636 44.8484 -193.468 9.46892 305.66 108.942 -106.612 110.061 247.639 GPRESSURE: 17520 -41.1367 105.418 -207.921 82.889 327.331 109.512 -53.1185 46.4094 296.667 PRESSAVG: 17520 -104.701 132.548 -199.091 73.1015 5.18721 -19.4581 -146.114 6.77408 0.762489 GPRESSAVG: 17520 -107.094 124.812 -193.61 74.6848 1.93252 -31.8379 -144.146 5.61742 6.66988 TIMING: 17520 CPU: 53.404, 0.00291507/step Wall: 53.404, 0.00291508/step, 0.390685 hours remaining, 203.589844 MB of memory in use. ENERGY: 17520 738.0680 2088.3943 1985.6724 113.5120 -206904.8495 18178.2113 122.9908 0.0000 34465.4556 -149212.5451 300.9954 -183678.0007 -149113.3552 297.8770 158.9784 194.2873 556235.2284 -32.9171 -32.8305 PRESSURE: 17560 -55.7879 8.26215 -30.4882 4.24993 204.909 -12.7643 28.1431 -41.2714 -66.383 GPRESSURE: 17560 -23.0265 21.9137 -1.26091 20.921 217.569 -41.9852 0.875394 -24.2306 3.12172 PRESSAVG: 17560 -27.616 -103.497 -149.012 -113.576 -5.71524 119.591 -45.4749 106.753 113.31 GPRESSAVG: 17560 -23.3744 -103.037 -155.623 -115.266 -0.389564 121.101 -42.9448 111.306 103.716 TIMING: 17560 CPU: 53.5195, 0.00288775/step Wall: 53.5195, 0.00288775/step, 0.386991 hours remaining, 203.589844 MB of memory in use. ENERGY: 17560 753.5509 2135.6234 1996.2347 125.8497 -206361.1749 17914.1534 121.8378 0.0000 34133.5715 -149180.3534 298.0970 -183313.9249 -149090.7896 298.5996 27.5795 65.8881 556086.8018 26.6595 26.6507 PRESSURE: 17600 -227.773 -35.2009 28.0276 -45.538 -66.1407 -70.2819 52.1627 -69.2028 -199.636 GPRESSURE: 17600 -173.372 -40.0904 102.118 -50.7007 -33.5638 -116.275 29.5356 -58.5777 -191.1 PRESSAVG: 17600 4.92882 -60.038 -92.972 -76.6885 70.233 -20.1589 -58.7864 -40.9629 -115.552 GPRESSAVG: 17600 0.241505 -54.7272 -100.165 -75.0404 70.5923 -19.9671 -51.9012 -40.4173 -110.042 TIMING: 17600 CPU: 53.6352, 0.00289112/step Wall: 53.6352, 0.00289112/step, 0.38741 hours remaining, 203.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 17600 774.5076 2090.8712 1979.0756 110.3805 -206155.8979 17626.7695 113.5347 0.0000 34306.5956 -149154.1632 299.6080 -183460.7587 -149056.1782 298.3479 -164.5163 -132.6785 556370.6240 -13.4633 -13.0696 PRESSURE: 17640 58.7861 -40.665 11.6162 -46.0962 85.8241 216.247 2.43736 260.56 -321.638 GPRESSURE: 17640 91.9682 5.81897 62.8741 -87.6436 105.453 152.112 -13.2742 223.258 -277.301 PRESSAVG: 17640 31.0766 -55.6158 29.9742 -58.6 140.181 -45.1515 31.4267 -24.4942 -122.521 GPRESSAVG: 17640 32.3151 -56.487 21.5481 -64.3033 137.667 -41.9066 29.5234 -21.6731 -121.719 TIMING: 17640 CPU: 53.7513, 0.00290484/step Wall: 53.7513, 0.00290484/step, 0.389217 hours remaining, 203.593750 MB of memory in use. ENERGY: 17640 718.6519 2057.8607 1973.3269 111.5579 -206019.6713 17765.4591 109.3478 0.0000 34216.5445 -149066.9226 298.8216 -183283.4671 -148978.1000 299.0749 -59.0091 -26.6265 557031.1475 16.2455 16.0877 PRESSURE: 17680 -9.53631 61.6968 -37.7274 80.8947 100.481 7.00864 -111.408 123.608 -172.011 GPRESSURE: 17680 7.77241 48.319 77.6984 2.64523 159.903 77.3358 -64.6867 150.837 -164.121 PRESSAVG: 17680 96.4557 -19.6137 123.65 -6.59728 20.7446 51.7914 78.4437 142.39 -218.853 GPRESSAVG: 17680 93.2629 -15.2335 134.349 0.580453 23.1959 55.3828 77.6482 132.893 -217.372 TIMING: 17680 CPU: 53.8684, 0.00292523/step Wall: 53.8684, 0.00292523/step, 0.391915 hours remaining, 203.593750 MB of memory in use. ENERGY: 17680 727.9569 2075.7187 1984.6177 124.3030 -206280.6394 17912.1097 122.3177 0.0000 34382.0689 -148951.5467 300.2672 -183333.6157 -148844.5083 299.8214 -27.0220 1.1846 556677.6082 -33.8843 -33.6376 PRESSURE: 17720 118.004 193.276 82.2811 185.63 -133.391 -99.404 14.5767 115.599 52.0246 GPRESSURE: 17720 112.522 120.806 112.292 154.741 -47.9294 -171.933 40.3473 40.3401 66.5301 PRESSAVG: 17720 8.80793 -30.5054 114.82 -22.4189 70.6241 7.40909 46.896 179.608 -18.0505 GPRESSAVG: 17720 11.5838 -34.3409 107.622 -30.2028 67.4677 -3.34895 51.2604 192.275 -17.6313 TIMING: 17720 CPU: 53.9841, 0.00289333/step Wall: 53.9841, 0.00289333/step, 0.38761 hours remaining, 203.796875 MB of memory in use. ENERGY: 17720 737.0977 2172.1593 1964.8101 137.6476 -206268.9137 17884.6259 123.4199 0.0000 34222.8365 -149026.3167 298.8765 -183249.1531 -148929.2664 300.2795 12.2126 43.7076 556729.9967 20.4605 20.4734 PRESSURE: 17760 -121.84 -85.2888 72.4138 -90.7051 -157.919 -97.6108 10.4429 120.348 140.508 GPRESSURE: 17760 -54.9256 -66.9913 42.4194 -132.926 -156.977 -78.9558 17.8185 77.3377 179.259 PRESSAVG: 17760 110.864 -38.561 185.714 -42.8419 -193.14 -200.171 113.054 5.81883 43.4597 GPRESSAVG: 17760 110.72 -31.6078 190.633 -42.8639 -193.541 -191.152 109.224 -8.27989 44.8061 TIMING: 17760 CPU: 54.101, 0.00292324/step Wall: 54.101, 0.00292324/step, 0.391584 hours remaining, 203.796875 MB of memory in use. ENERGY: 17760 752.3998 2108.0858 1979.6718 115.1997 -205854.8458 17779.9938 130.2911 0.0000 34022.2539 -148966.9499 297.1248 -182989.2038 -148875.1680 299.0355 -46.4170 -10.8812 557329.4321 -12.9387 -12.6715 PRESSURE: 17800 -218.618 -81.9574 -40.4125 -100.206 -62.3687 -132.037 -40.3436 73.2176 207.562 GPRESSURE: 17800 -140.799 -77.9667 -72.027 -72.4311 -82.3129 -152.454 -10.5309 50.5965 241.112 PRESSAVG: 17800 -7.80596 -0.540465 46.04 -12.1226 -122.441 -162.888 13.4503 66.2004 90.9715 GPRESSAVG: 17800 -12.5633 -11.0629 47.0383 -13.4795 -120.418 -159.179 2.65336 69.616 92.8379 TIMING: 17800 CPU: 54.219, 0.00295029/step Wall: 54.219, 0.00295029/step, 0.395174 hours remaining, 203.796875 MB of memory in use. ENERGY: 17800 711.2558 2108.0348 1990.6172 118.2355 -205720.3573 17684.6660 125.5330 0.0000 34008.7785 -148973.2366 297.0071 -182982.0151 -148881.9664 299.2423 -24.4751 5.9999 556749.5471 -13.0919 -13.3811 PRESSURE: 17840 102.392 123.818 -15.257 85.0496 -358.761 -131.523 37.3292 -43.7924 15.4589 GPRESSURE: 17840 77.6492 125.789 54.6729 9.80426 -329.091 -196.415 -7.59166 -27.2513 101.632 PRESSAVG: 17840 -13.3246 -30.366 -81.7252 -55.1868 -203.038 -94.9902 -62.9021 37.0496 303.733 GPRESSAVG: 17840 -18.691 -30.8501 -76.9774 -53.7378 -199.063 -102.901 -64.6031 41.5078 304.497 TIMING: 17840 CPU: 54.3361, 0.00292648/step Wall: 54.3361, 0.00292648/step, 0.391953 hours remaining, 203.796875 MB of memory in use. ENERGY: 17840 736.6744 2114.3842 2023.6728 111.8674 -205839.0366 17664.5793 117.3254 0.0000 34150.8478 -148919.6854 298.2478 -183070.5332 -148826.4787 298.9698 -80.3034 -49.9367 556739.4216 29.1233 28.9143 PRESSURE: 17880 -118.483 100.904 -62.17 76.461 -47.8984 -124.867 -27.0504 -92.2004 310.401 GPRESSURE: 17880 -74.2265 57.4991 -100.69 41.6703 2.38942 -39.73 -34.9046 -123.003 320.943 PRESSAVG: 17880 19.7265 64.6591 4.48674 29.3647 -101.613 -133.02 59.7635 -64.3843 154.626 GPRESSAVG: 17880 25.1869 71.2252 -3.78933 31.026 -102.73 -130.984 68.0892 -65.8165 151.007 TIMING: 17880 CPU: 54.4532, 0.00292671/step Wall: 54.4532, 0.00292671/step, 0.391952 hours remaining, 203.796875 MB of memory in use. ENERGY: 17880 729.5832 2055.7952 1987.5634 111.9665 -205870.5993 17695.9893 110.6497 0.0000 34259.4602 -148919.5918 299.1964 -183179.0520 -148809.9330 298.6621 48.0064 83.0354 557747.0878 24.2466 24.4880 PRESSURE: 17920 279.005 105.623 -25.0426 60.4997 -6.7102 -85.6425 -65.3593 -85.804 -107.974 GPRESSURE: 17920 300.719 88.7148 22.1996 68.373 -40.3652 -169.537 -3.37045 -49.8172 2.03345 PRESSAVG: 17920 -91.9837 17.0653 55.5639 -4.96723 1.24417 -58.2603 39.2213 -47.9121 92.3938 GPRESSAVG: 17920 -90.0771 11.7913 55.1044 -1.9828 -5.61717 -60.3052 44.6598 -44.0965 96.1084 TIMING: 17920 CPU: 54.569, 0.00289589/step Wall: 54.569, 0.00289589/step, 0.387792 hours remaining, 203.796875 MB of memory in use. ENERGY: 17920 739.1637 2067.6765 2008.9322 129.8226 -206138.6793 17921.7258 108.3058 0.0000 34289.8521 -148873.2006 299.4618 -183163.0527 -148781.8174 299.4229 54.7735 87.4623 557796.8051 0.5514 0.1380 PRESSURE: 17960 -210.182 9.92389 192.441 -60.2721 -400.385 -22.9632 186.691 -46.4396 89.3511 GPRESSURE: 17960 -147.326 7.55627 174.87 35.92 -330.755 19.7626 105.352 -78.3182 56.9268 PRESSAVG: 17960 67.2533 21.1089 -13.5237 -41.9673 -137.91 4.6933 -41.1999 -14.2624 16.451 GPRESSAVG: 17960 65.2865 22.4352 3.21017 -39.1772 -130.336 9.62202 -53.255 -24.8953 10.3457 TIMING: 17960 CPU: 54.6862, 0.00292894/step Wall: 54.6862, 0.00292894/step, 0.392185 hours remaining, 203.796875 MB of memory in use. ENERGY: 17960 747.2501 2125.7169 2001.1117 107.1339 -205965.3148 17692.0762 112.0030 0.0000 34364.1461 -148815.8769 300.1106 -183180.0231 -148724.4988 300.0263 -173.7388 -140.3846 557896.6277 -18.0686 -18.2346 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 18000 42.3405 -5.97128 -71.4657 -66.3008 120.34 -70.5606 -41.1338 -82.2283 78.5585 GPRESSURE: 18000 114.739 -23.2277 -25.3264 -58.5575 148.258 -117.146 -27.3253 -116.559 85.6193 PRESSAVG: 18000 64.78 -67.6298 -36.1 -137.137 -216.765 -64.0483 -40.1412 -75.5868 -58.78 GPRESSAVG: 18000 63.8616 -68.4066 -41.7045 -135.583 -213.439 -73.9605 -28.3323 -69.2278 -59.6807 TIMING: 18000 CPU: 54.8186, 0.00331205/step Wall: 54.8186, 0.00331205/step, 0.443446 hours remaining, 203.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18000 719.1702 2090.2824 1979.8428 100.2149 -206174.8376 17922.0129 115.1945 0.0000 34403.0171 -148845.1029 300.4501 -183248.1200 -148748.5058 299.9239 80.4130 116.2056 557299.5686 -70.2549 -69.7527 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 PRESSURE: 18040 55.3158 -65.496 -129.714 -91.9921 -121.119 33.7457 44.7241 76.4003 -302.646 GPRESSURE: 18040 20.7335 -95.8978 -32.6763 -60.4955 -53.6163 50.6303 -40.2154 24.3739 -220.844 PRESSAVG: 18040 166.019 45.916 -41.4386 -2.25252 2.80931 -30.9238 76.5235 -26.8438 4.81146 GPRESSAVG: 18040 167.176 36.6043 -48.0871 0.89242 -3.28951 -21.2636 71.5209 -27.4252 8.4615 TIMING: 18040 CPU: 54.9371, 0.0029606/step Wall: 54.9371, 0.0029606/step, 0.396358 hours remaining, 203.796875 MB of memory in use. ENERGY: 18040 722.9807 2105.8684 1986.9908 105.9531 -206044.6155 17694.5503 126.2295 0.0000 34359.9714 -148942.0713 300.0742 -183302.0426 -148848.7193 299.7192 -122.8164 -84.5755 557580.8792 57.8799 57.4493 PRESSURE: 18080 26.4085 17.7504 -99.2083 39.0677 -383.736 -58.5391 119.521 75.852 -173.932 GPRESSURE: 18080 50.3433 -28.4427 -46.9907 -29.3596 -343.98 -47.9881 79.8848 132.704 -129.285 PRESSAVG: 18080 192.592 -49.3501 -151.835 -45.533 -121.043 -79.4168 58.3185 22.8621 -132.987 GPRESSAVG: 18080 188.255 -41.1199 -146.108 -54.5428 -119.924 -80.6287 58.0126 17.6922 -129.426 TIMING: 18080 CPU: 55.0536, 0.00291319/step Wall: 55.0536, 0.0029132/step, 0.38998 hours remaining, 203.796875 MB of memory in use. ENERGY: 18080 768.0130 2117.8739 1993.9241 120.5369 -206247.1867 17777.0625 123.2382 0.0000 34276.5276 -149070.0104 299.3454 -183346.5380 -148978.2293 299.5100 -177.0863 -140.9738 557691.2243 -20.4792 -20.3650 PRESSURE: 18120 -93.0169 -71.349 -206.867 -38.4754 -41.5 -125.971 -121.068 36.9924 -240.012 GPRESSURE: 18120 -69.0091 7.40563 -215.024 -94.2711 -46.8002 -40.4603 -79.192 -39.5386 -142.771 PRESSAVG: 18120 80.3353 -52.9198 -89.5211 -21.706 -26.3782 -166.859 54.6141 -13.2923 -96.8127 GPRESSAVG: 18120 81.9579 -55.531 -92.6441 -23.8565 -26.9423 -163.857 57.7094 -8.74374 -96.8477 TIMING: 18120 CPU: 55.169, 0.00288604/step Wall: 55.169, 0.00288604/step, 0.386313 hours remaining, 203.796875 MB of memory in use. ENERGY: 18120 734.9977 2057.6570 2013.8312 118.4837 -206110.7415 17824.4192 117.9716 0.0000 34238.0636 -149005.3175 299.0095 -183243.3811 -148912.6793 298.8005 -124.8428 -86.1935 557857.2687 -14.2852 -13.9441 PRESSURE: 18160 378.487 132.417 116.452 157.694 121.762 -203.684 20.039 -46.9962 -68.857 GPRESSURE: 18160 394.404 163.991 116.292 139.343 185.141 -183.754 4.77055 -101.776 -44.4793 PRESSAVG: 18160 140.996 25.3882 -19.2804 56.2227 1.74918 -141.011 -18.0658 17.2664 -74.8615 GPRESSAVG: 18160 140.821 32.1109 -19.3302 59.0675 1.46196 -138.819 -16.1917 18.3242 -73.6924 TIMING: 18160 CPU: 55.2863, 0.00293286/step Wall: 55.2863, 0.00293286/step, 0.392547 hours remaining, 203.796875 MB of memory in use. ENERGY: 18160 705.7050 2118.4257 2006.6290 104.2688 -206501.1227 18172.6051 112.7277 0.0000 34295.9981 -148984.7632 299.5155 -183280.7613 -148889.7144 298.9016 143.7976 178.3550 556586.4876 22.6278 22.8636 PRESSURE: 18200 -135.499 96.1367 294.743 126.592 -108.346 -22.3621 114.139 64.7628 -242.289 GPRESSURE: 18200 -65.807 116.411 264.542 139.555 -91.6991 -17.087 136.235 76.5149 -215.997 PRESSAVG: 18200 4.35897 47.7889 108.729 75.6008 22.9289 -131.195 -34.6954 7.28245 60.2143 GPRESSAVG: 18200 5.94477 48.283 108.914 74.9524 23.389 -126.142 -34.8736 -3.75677 57.5052 TIMING: 18200 CPU: 55.4044, 0.00295188/step Wall: 55.4044, 0.00295188/step, 0.39506 hours remaining, 203.796875 MB of memory in use. ENERGY: 18200 771.5538 2059.7564 1999.2603 109.6047 -206176.1343 17661.6784 122.1227 0.0000 34550.3976 -148901.7603 301.7372 -183452.1579 -148815.3336 299.5447 -162.0445 -124.5009 556571.3908 29.1674 28.9463 PRESSURE: 18240 -66.1875 -16.5887 -93.641 2.27878 -129.493 -4.01913 -223.934 -39.6678 -10.2394 GPRESSURE: 18240 -40.3919 -91.8346 -162.21 62.5691 -86.9075 -45.1397 -178.173 39.3717 21.9279 PRESSAVG: 18240 -21.3303 51.5474 154.716 78.7741 -67.8143 -8.01943 -4.27131 21.5445 71.3598 GPRESSAVG: 18240 -15.7146 49.0439 157.401 76.1991 -72.3015 -14.8921 -14.4614 33.178 69.8165 TIMING: 18240 CPU: 55.5212, 0.00291946/step Wall: 55.5212, 0.00291946/step, 0.390688 hours remaining, 203.796875 MB of memory in use. ENERGY: 18240 733.5096 2086.0393 1999.5189 118.1026 -205979.4133 17615.9783 117.8825 0.0000 34422.3943 -148885.9878 300.6193 -183308.3822 -148793.3183 300.6811 -68.6399 -35.1238 556962.2753 -5.9283 -6.0665 PRESSURE: 18280 61.2815 63.2805 30.4923 78.2263 -34.9129 146.255 -44.5923 116.618 152.012 GPRESSURE: 18280 58.4474 95.7479 52.6659 22.3466 10.9071 71.8775 -33.9633 162.454 223.045 PRESSAVG: 18280 -0.322787 14.2588 18.0958 39.9914 -172.453 12.8986 -90.809 -13.2078 17.8152 GPRESSAVG: 18280 -6.16669 10.7497 16.2969 46.2054 -169.332 15.4404 -83.7826 -13.2327 19.6724 TIMING: 18280 CPU: 55.6387, 0.00293706/step Wall: 55.6387, 0.00293706/step, 0.393011 hours remaining, 203.796875 MB of memory in use. ENERGY: 18280 710.0898 2106.8763 1977.8577 130.0846 -205911.9939 17725.2845 122.2977 0.0000 34282.3907 -148857.1125 299.3966 -183139.5032 -148751.3711 299.8418 59.4603 97.4666 556514.8916 -51.6534 -51.9421 PRESSURE: 18320 12.0531 -36.0985 -129.73 -24.6927 -70.9107 80.0552 -119.312 91.7784 176.715 GPRESSURE: 18320 77.0761 39.4268 -192.464 -75.1663 -19.7199 7.65105 -52.9488 105.968 160.774 PRESSAVG: 18320 42.1457 27.5556 -62.2564 36.5012 -42.9893 45.9518 -99.7583 22.2307 67.1605 GPRESSAVG: 18320 45.2656 32.6504 -67.576 30.2493 -43.6002 50.76 -93.5583 14.6272 66.4752 TIMING: 18320 CPU: 55.7552, 0.00291372/step Wall: 55.7552, 0.00291372/step, 0.389855 hours remaining, 203.796875 MB of memory in use. ENERGY: 18320 752.5341 2092.8437 2011.7585 123.5344 -205958.3667 17788.9993 132.2906 0.0000 34257.6859 -148798.7202 299.1809 -183056.4062 -148696.9782 299.9690 39.2857 72.7102 556131.3340 22.1056 22.7135 PRESSURE: 18360 -107.021 92.6433 -260.316 104.167 -30.1425 91.1672 -150.389 215.511 -1.80017 GPRESSURE: 18360 -28.4877 146.754 -271.546 32.5366 -14.2093 125.431 -8.75707 257.661 17.5493 PRESSAVG: 18360 -108.842 -13.2632 -153.574 6.60033 -49.7398 22.5031 -89.6285 75.3058 35.5784 GPRESSAVG: 18360 -101.953 -14.2387 -149.957 15.2692 -47.7063 2.37789 -102.545 85.0838 26.1632 TIMING: 18360 CPU: 55.8727, 0.00293717/step Wall: 55.8727, 0.00293717/step, 0.392961 hours remaining, 203.796875 MB of memory in use. ENERGY: 18360 735.7009 2123.2521 1985.5746 120.8691 -205826.3743 17518.7388 128.4101 0.0000 34384.8800 -148828.9486 300.2917 -183213.8287 -148728.5373 299.4510 -46.3211 -8.3826 557088.5699 -41.0012 -41.1653 PRESSURE: 18400 -168.345 13.4186 -383.997 -29.6756 209.363 -197.629 -211.873 -58.6642 225.943 GPRESSURE: 18400 -123.096 154.812 -352.767 -58.5075 213.683 -135.219 -246.799 -81.3005 278.467 PRESSAVG: 18400 -64.7614 -27.0244 -303.891 -43.2357 22.0156 -71.3368 -152.816 83.8345 75.0375 GPRESSAVG: 18400 -70.2016 -30.0778 -310.102 -48.7741 20.5533 -57.7822 -149.099 77.1241 82.4541 TIMING: 18400 CPU: 55.9892, 0.00291156/step Wall: 55.9892, 0.00291156/step, 0.389502 hours remaining, 203.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18400 719.3047 2179.2545 1960.9584 113.6779 -206305.9556 17902.6086 130.7140 0.0000 34473.0645 -148826.3732 301.0618 -183299.4376 -148737.6264 299.7851 88.9867 123.0181 555856.7081 10.7639 10.9352 PRESSURE: 18440 139.274 -76.9898 8.84568 -114.87 155.182 67.4864 94.8187 73.6519 -251.072 GPRESSURE: 18440 114.956 -20.6369 -78.5206 -115.888 149.687 163.211 174.783 89.0113 -109.824 PRESSAVG: 18440 -60.0814 132.917 -199.8 95.1094 16.9034 2.22258 -57.5714 76.1704 -76.8734 GPRESSAVG: 18440 -59.9402 136.051 -197.407 92.133 14.5574 1.41121 -45.4238 73.9509 -74.0447 TIMING: 18440 CPU: 56.1052, 0.00289995/step Wall: 56.1052, 0.00289995/step, 0.387917 hours remaining, 203.796875 MB of memory in use. ENERGY: 18440 739.0361 2081.6054 1972.6502 114.6466 -205961.0030 17896.9366 127.1633 0.0000 34215.3390 -148813.6258 298.8111 -183028.9648 -148715.4407 300.3097 14.4614 51.6062 556996.5996 -40.0171 -39.8092 PRESSURE: 18480 -10.4765 172.739 258.529 100.159 -25.3465 39.5114 261.333 -11.5894 48.235 GPRESSURE: 18480 53.0789 172.549 279.125 89.9695 -42.6547 3.56215 222.177 -8.89588 106.735 PRESSAVG: 18480 29.1797 58.501 9.16885 -4.29005 65.9188 103.33 36.1442 73.8961 -32.8237 GPRESSAVG: 18480 26.8663 55.86 8.3793 -1.98857 67.1506 101.498 34.8903 78.0681 -30.3559 TIMING: 18480 CPU: 56.2206, 0.00288686/step Wall: 56.2206, 0.00288685/step, 0.386133 hours remaining, 203.796875 MB of memory in use. ENERGY: 18480 786.0254 2158.5824 1982.0777 124.3520 -206306.2498 18001.6262 123.3684 0.0000 34318.2205 -148811.9972 299.7096 -183130.2177 -148717.4426 300.3255 4.1373 39.0531 556282.2597 20.7583 21.2203 PRESSURE: 18520 -35.1193 -0.306966 -60.0937 -32.5674 -35.7948 62.7441 -7.37581 -113.479 -21.8482 GPRESSURE: 18520 32.1486 -14.0153 -119.565 15.4531 -36.3362 55.6821 83.3499 -193.85 12.5927 PRESSAVG: 18520 -47.9706 97.4623 64.7008 46.0844 -49.8096 37.4013 97.6149 -81.6963 20.4784 GPRESSAVG: 18520 -40.2693 96.1072 67.0289 47.9769 -50.7483 30.234 93.5547 -79.7728 13.1202 TIMING: 18520 CPU: 56.3356, 0.00287275/step Wall: 56.3356, 0.00287275/step, 0.384214 hours remaining, 203.796875 MB of memory in use. ENERGY: 18520 721.5068 2050.1674 2000.8311 120.3004 -205796.4046 17682.6843 130.8865 0.0000 34269.3952 -148820.6328 299.2832 -183090.0280 -148728.1670 299.7291 -30.9208 2.8017 556654.0938 -25.7672 -25.9658 PRESSURE: 18560 -216.368 209.089 92.5986 176.61 72.2341 170.303 4.87101 -63.6343 53.6687 GPRESSURE: 18560 -117.841 232.922 113.188 172.709 22.5382 260.208 92.5603 -178.904 124.489 PRESSAVG: 18560 -8.98727 152.504 86.4591 117.151 -129.883 168.776 66.6087 -41.4988 160.595 GPRESSAVG: 18560 -11.3085 153.615 97.7105 117.902 -129.58 172.975 73.2862 -41.5915 161.986 TIMING: 18560 CPU: 56.451, 0.00288489/step Wall: 56.451, 0.00288489/step, 0.385805 hours remaining, 203.800781 MB of memory in use. ENERGY: 18560 755.3636 2086.3329 1989.1872 118.6919 -206376.8739 17964.8616 119.2799 0.0000 34444.2119 -148898.9449 300.8099 -183343.1568 -148800.3027 300.0891 -30.1551 9.7285 556468.1363 7.2417 7.0324 PRESSURE: 18600 33.6665 83.4095 156.983 99.8616 130.173 82.751 45.596 7.02712 -8.02378 GPRESSURE: 18600 26.0586 95.6023 132.382 80.6438 199.765 106.469 14.1437 60.484 39.691 PRESSAVG: 18600 -4.69722 15.0154 179.328 0.81876 42.9929 103.174 70.2803 -57.2124 112 GPRESSAVG: 18600 -6.54375 19.4425 177.819 1.87443 44.5818 104.586 59.2043 -53.1795 111.393 TIMING: 18600 CPU: 56.5671, 0.00290387/step Wall: 56.5671, 0.00290387/step, 0.388312 hours remaining, 203.800781 MB of memory in use. ENERGY: 18600 717.3171 2107.9182 1994.0570 99.7958 -205903.1083 17859.1330 121.2517 0.0000 34109.0741 -148894.5614 297.8830 -183003.6355 -148798.5137 299.2244 51.9385 88.5049 557213.6329 50.0984 49.8103 PRESSURE: 18640 -203.042 40.4774 92.8734 96.5444 -284.863 3.67568 -12.3563 79.2856 -172.536 GPRESSURE: 18640 -162.722 82.457 131.579 103.109 -250.097 -31.6909 -64.3112 21.8877 -152.881 PRESSAVG: 18640 -34.3533 79.2016 80.9305 125.604 32.4209 -30.8181 -16.7973 -16.9874 -31.187 GPRESSAVG: 18640 -40.2006 79.882 71.031 130.773 32.1072 -31.4503 -16.779 -20.1074 -25.2047 TIMING: 18640 CPU: 56.6835, 0.0029105/step Wall: 56.6835, 0.0029105/step, 0.389166 hours remaining, 203.800781 MB of memory in use. ENERGY: 18640 744.0618 2075.8239 2016.4129 121.2313 -205882.4270 17580.2219 124.0933 0.0000 34420.6004 -148799.9816 300.6037 -183220.5820 -148707.0011 298.3080 -220.1469 -188.5667 557502.3356 -11.0398 -11.0994 PRESSURE: 18680 166.807 91.7799 77.9001 159.27 -97.7758 -127.488 -14.5449 16.8904 65.853 GPRESSURE: 18680 180.582 45.0267 79.032 145.722 -17.5733 -39.5725 55.0237 17.1977 70.2707 PRESSAVG: 18680 40.0639 -16.3388 129.582 47.4292 -55.8747 -42.7288 33.2161 59.2507 -132.099 GPRESSAVG: 18680 43.5496 -18.7377 121.582 33.7788 -56.8673 -44.7546 37.9283 58.3275 -135.2 TIMING: 18680 CPU: 56.7998, 0.00290556/step Wall: 56.7998, 0.00290556/step, 0.388474 hours remaining, 203.800781 MB of memory in use. ENERGY: 18680 727.6589 2095.8937 1984.3868 117.5435 -206092.2971 17896.2412 116.0172 0.0000 34432.7759 -148721.7799 300.7100 -183154.5558 -148621.2472 301.2730 44.9615 77.7597 556896.6823 -49.3033 -49.5058 PRESSURE: 18720 196.381 -67.3053 210.035 -5.15518 -20.98 -16.3238 127.476 158.343 227.692 GPRESSURE: 18720 227.288 -12.8003 105.977 38.6324 10.0043 -14.9877 174.467 130.614 261.767 PRESSAVG: 18720 94.7024 -76.3056 60.432 -6.70949 -75.4818 10.9181 -33.7478 187.773 65.3269 GPRESSAVG: 18720 83.3243 -58.6574 66.8628 -11.6676 -70.1816 5.47248 -40.2168 198.822 71.5165 TIMING: 18720 CPU: 56.9176, 0.00294645/step Wall: 56.9176, 0.00294645/step, 0.393907 hours remaining, 203.800781 MB of memory in use. ENERGY: 18720 765.9187 2067.2051 1978.4854 111.1453 -205953.7248 17833.0675 114.5301 0.0000 34400.2559 -148683.1169 300.4260 -183083.3728 -148586.2335 300.6238 134.3642 166.3531 556820.2993 28.1825 28.2197 PRESSURE: 18760 -100.038 -63.6345 -226.229 -43.0134 -52.1504 36.4805 -244.837 212.905 -100.632 GPRESSURE: 18760 -21.7039 76.366 -178.412 22.4652 -6.6592 23.3403 -162.669 178.709 -114.11 PRESSAVG: 18760 81.0167 -44.1304 8.94892 -7.68187 -146.383 -85.2043 -50.2812 88.5513 92.6952 GPRESSAVG: 18760 92.922 -59.8314 3.58788 8.50482 -153.077 -83.4894 -46.7595 72.9376 87.8782 TIMING: 18760 CPU: 57.0346, 0.00292461/step Wall: 57.0346, 0.00292461/step, 0.390956 hours remaining, 203.800781 MB of memory in use. ENERGY: 18760 727.7532 2105.0332 1976.7103 109.6210 -205622.6406 17521.6709 117.4128 0.0000 34295.2967 -148769.1425 299.5094 -183064.4392 -148677.2170 300.0253 -84.2735 -47.4910 556290.0460 9.1096 9.2409 PRESSURE: 18800 -74.2217 195.726 109.454 194.401 -307.157 -1.59446 173.357 73.3549 78.7177 GPRESSURE: 18800 -48.3275 128.466 20.4044 188.089 -251.835 -21.8364 205.937 88.199 97.0959 PRESSAVG: 18800 -35.2554 13.2693 -13.1318 26.5517 -86.5128 -13.7316 12.6957 118.806 100.965 GPRESSAVG: 18800 -32.9686 8.82074 -8.22321 18.708 -86.0114 -6.48383 13.0775 117.81 98.0606 TIMING: 18800 CPU: 57.1508, 0.00290638/step Wall: 57.1508, 0.00290638/step, 0.388486 hours remaining, 203.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 18800 723.9479 2077.9203 1969.2981 121.5276 -205456.2232 17363.3397 111.4086 0.0000 34331.9687 -148756.8123 299.8296 -183088.7810 -148651.5035 299.7730 -100.8868 -67.6890 556525.6696 -6.9343 -6.9732 PRESSURE: 18840 -168.351 120.75 -111.61 84.5649 106.582 3.78858 -19.9745 5.29117 -39.053 GPRESSURE: 18840 -85.5546 117.495 -30.0731 145.279 102.051 21.1383 -15.8225 11.6771 -35.2663 PRESSAVG: 18840 47.4703 184.896 -120.96 166.989 -25.716 -1.9255 -42.0417 31.6732 -68.6646 GPRESSAVG: 18840 48.0195 187.653 -123.144 171.296 -25.0766 7.35664 -34.8029 30.9523 -69.8431 TIMING: 18840 CPU: 57.2688, 0.00294756/step Wall: 57.2688, 0.00294756/step, 0.393958 hours remaining, 203.800781 MB of memory in use. ENERGY: 18840 752.1084 2113.1614 1989.1464 95.3701 -205751.1357 17621.3680 121.5133 0.0000 34343.6341 -148714.8339 299.9315 -183058.4680 -148620.5363 299.6629 -33.6075 -6.2566 556501.7523 -15.6368 -15.6334 PRESSURE: 18880 135.822 -57.8468 -215.026 -105.658 44.7578 62.2078 -64.6956 -90.3771 -223.591 GPRESSURE: 18880 184.091 -101.892 -243.77 -122.639 63.7424 22.3145 44.3103 -143.048 -179.662 PRESSAVG: 18880 39.4976 28.934 -37.9306 -20.7791 9.76937 1.23726 103.006 -76.5102 -13.2699 GPRESSAVG: 18880 37.5049 29.6509 -32.0377 -18.284 9.83792 -1.99909 94.683 -69.9092 -10.5893 TIMING: 18880 CPU: 57.3872, 0.00296/step Wall: 57.3872, 0.00296/step, 0.395588 hours remaining, 203.800781 MB of memory in use. ENERGY: 18880 744.9069 2044.5027 1979.5528 101.9177 -206020.1818 17780.4407 112.1374 0.0000 34493.8479 -148762.8756 301.2434 -183256.7235 -148670.3960 301.0116 -14.3370 22.7236 556571.8895 11.9990 12.2512 PRESSURE: 18920 -311.198 24.6521 -293.774 36.887 -178.972 196.944 -196.819 -9.77337 -151.3 GPRESSURE: 18920 -229.366 72.1055 -269.481 57.9846 -175.412 248.279 -245.243 -111.119 -152.063 PRESSAVG: 18920 -21.5812 1.56747 -248.741 -12.4623 46.1763 71.1714 -132.75 -108.765 23.5554 GPRESSAVG: 18920 -16.6621 -1.08621 -246.647 -13.5274 43.7961 66.7134 -134.926 -117.694 20.5646 TIMING: 18920 CPU: 57.5059, 0.00296896/step Wall: 57.5059, 0.00296896/step, 0.396753 hours remaining, 203.800781 MB of memory in use. ENERGY: 18920 694.6827 2097.3577 1994.3048 131.1164 -205529.6308 17393.9636 118.2032 0.0000 34274.6312 -148825.3713 299.3289 -183100.0024 -148727.7282 299.6104 -213.8234 -185.6138 557359.9160 16.0502 15.8995 PRESSURE: 18960 -56.0304 -51.6184 -139.618 -28.8728 -295.108 103.737 -71.2479 -86.3833 116.616 GPRESSURE: 18960 -98.3714 25.5115 -153.848 -224.261 -185.053 197.865 12.9976 -198.992 152.266 PRESSAVG: 18960 4.78576 -52.7177 -159.848 -34.5046 -65.6091 151.145 -96.0743 -44.202 30.9172 GPRESSAVG: 18960 5.34052 -48.3246 -163.992 -32.5546 -61.6611 153.425 -92.1194 -38.789 26.3069 TIMING: 18960 CPU: 57.623, 0.00292827/step Wall: 57.623, 0.00292827/step, 0.391282 hours remaining, 203.800781 MB of memory in use. ENERGY: 18960 791.0189 2047.3218 1990.2354 101.0815 -205711.0533 17602.9662 108.8687 0.0000 34209.5344 -148860.0264 298.7604 -183069.5608 -148765.5089 300.1167 -78.1739 -43.7193 556602.2591 -9.9687 -10.0046 WRITING COORDINATES TO DCD FILE Equilibration.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: 19000 421.642 54.4356 82.6987 86.0341 201.091 168.903 76.8124 62.7728 195.227 GPRESSURE: 19000 406.945 95.0084 46.2111 19.7586 246.975 189.491 30.3913 -48.5999 263.491 PRESSAVG: 19000 -12.7175 -87.3127 -48.6897 -53.0971 -8.74729 139.055 2.13944 -2.45575 71.537 GPRESSAVG: 19000 -18.5548 -92.505 -52.7927 -53.4996 -7.68391 135.997 -1.33623 1.22092 76.2411 TIMING: 19000 CPU: 57.7788, 0.00389274/step Wall: 57.7787, 0.00389274/step, 0.520114 hours remaining, 203.925781 MB of memory in use. ENERGY: 19000 711.2643 2072.9643 1996.8273 109.1402 -206249.4576 18069.7253 104.1088 0.0000 34255.0152 -148930.4122 299.1576 -183185.4274 -148835.6563 299.1773 272.6531 305.8036 555691.5354 16.6907 16.6675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 PRESSURE: 19040 293.507 84.8733 78.3 93.9188 67.3442 92.7613 39.9012 67.2278 213.867 GPRESSURE: 19040 319.582 -0.556999 36.2393 149.597 90.2664 128.821 78.1361 5.52478 274.063 PRESSAVG: 19040 58.0929 38.4059 39.1196 63.923 -55.1298 64.4978 4.18967 -7.541 -21.1872 GPRESSAVG: 19040 61.9415 53.2484 37.8089 52.8075 -56.1432 68.1166 12.4065 -14.1948 -23.4026 TIMING: 19040 CPU: 57.8987, 0.0029978/step Wall: 57.8987, 0.0029978/step, 0.400507 hours remaining, 203.925781 MB of memory in use. ENERGY: 19040 725.3768 2013.1899 1993.6714 130.2676 -206153.3323 17968.7508 109.0640 0.0000 34230.7593 -148982.2525 298.9457 -183213.0118 -148883.8661 298.3446 191.5729 227.9705 555292.7017 -6.0747 -5.8681 PRESSURE: 19080 29.6684 -34.2867 -51.5926 -3.48442 10.625 130.969 -119.6 131.758 -36.4357 GPRESSURE: 19080 43.2579 -13.9606 -172.945 -41.6604 60.6058 196.488 -102.678 8.55017 -2.24861 PRESSAVG: 19080 -21.9523 172.007 -44.1127 171.905 -39.1165 55.6144 -94.3115 34.728 77.1712 GPRESSAVG: 19080 -26.0611 163.308 -51.0096 184.966 -43.2245 48.381 -99.6759 48.1339 85.0737 TIMING: 19080 CPU: 58.0156, 0.00292458/step Wall: 58.0156, 0.00292458/step, 0.390692 hours remaining, 203.925781 MB of memory in use. ENERGY: 19080 717.1323 2051.8154 1982.3905 113.8782 -205877.6826 17558.1287 115.1120 0.0000 34453.5580 -148885.6675 300.8915 -183339.2255 -148784.1702 298.9481 1.2859 33.8717 554608.4078 5.3675 5.2627 PRESSURE: 19120 72.7581 -134.625 210.735 -37.4133 26.4641 35.3789 102.698 122.33 -162.323 GPRESSURE: 19120 119.626 -193.07 227.879 -57.3598 37.4654 29.9673 111.731 130.797 -110.081 PRESSAVG: 19120 -19.4417 -91.3973 15.5735 -19.1584 -31.8459 -73.4128 -72.8789 -17.386 52.367 GPRESSAVG: 19120 -15.7081 -104.548 15.3047 -18.2207 -31.3347 -74.0876 -65.389 -22.1154 48.1297 TIMING: 19120 CPU: 58.1318, 0.00290364/step Wall: 58.1318, 0.00290364/step, 0.387862 hours remaining, 203.925781 MB of memory in use. ENERGY: 19120 723.7852 2102.3596 1978.2314 125.9655 -205837.3780 17644.0979 128.8900 0.0000 34243.0099 -148891.0386 299.0527 -183134.0485 -148796.6135 300.2858 -21.0335 15.6702 554581.3451 0.3598 0.3623 PRESSURE: 19160 -40.8426 6.08176 108.215 125.194 -155.929 201.333 7.1123 303.415 -26.3833 GPRESSURE: 19160 -43.434 -69.3382 163.318 179.192 -66.9273 192.94 -16.2781 306.772 -0.425493 PRESSAVG: 19160 108.369 -43.34 93.5245 71.5605 31.2159 136.623 -20.5606 230.843 -145.333 GPRESSAVG: 19160 107.704 -35.9747 108.927 71.5905 35.7136 134.707 -38.797 228.717 -148.931 TIMING: 19160 CPU: 58.2492, 0.0029364/step Wall: 58.2492, 0.0029364/step, 0.392206 hours remaining, 203.925781 MB of memory in use. ENERGY: 19160 745.8847 2097.6872 1997.7403 106.8249 -205603.8483 17512.8840 116.6358 0.0000 34237.9472 -148788.2442 299.0085 -183026.1915 -148700.6865 299.2537 -74.3851 -36.9289 555181.7096 -1.9159 -1.8377 PRESSURE: 19200 116.438 82.085 52.3815 182.635 111.584 -105.135 12.0746 48.8295 193.02 GPRESSURE: 19200 161.188 120.139 18.7623 144.31 99.1625 -135.917 118.322 95.5356 258.386 PRESSAVG: 19200 -28.224 -66.4356 -24.136 46.0633 31.5104 -21.6574 -84.8599 113.977 52.7311 GPRESSAVG: 19200 -37.446 -67.3192 -32.6601 37.5872 32.802 -22.7968 -72.8188 108.739 60.4603 TIMING: 19200 CPU: 58.3657, 0.00291141/step Wall: 58.3657, 0.00291141/step, 0.388835 hours remaining, 203.925781 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: 19200 713.5324 2111.5332 1996.7946 112.7891 -205893.4509 17645.4156 118.8796 0.0000 34474.4457 -148720.0608 301.0739 -183194.5064 -148612.9530 299.4039 140.3470 172.9122 553672.6139 18.6725 18.6054 PRESSURE: 19240 102.832 -181.549 60.1304 -72.9027 79.8891 14.9781 62.9872 149.16 -368.388 GPRESSURE: 19240 28.1356 -185.562 26.8042 -21.5072 196.126 127.855 -42.235 145.838 -302.505 PRESSAVG: 19240 192.815 -22.8507 6.69495 92.2857 -8.0524 -9.39114 -18.7419 136.279 -23.3757 GPRESSAVG: 19240 196.451 -27.6057 15.9511 95.676 -9.83077 8.42259 -31.1171 137.008 -25.8005 TIMING: 19240 CPU: 58.482, 0.00290743/step Wall: 58.482, 0.00290743/step, 0.388271 hours remaining, 203.925781 MB of memory in use. ENERGY: 19240 757.5906 2052.4494 1993.1247 112.2151 -206152.5857 17849.4184 125.8864 0.0000 34562.6330 -148699.2681 301.8441 -183261.9011 -148600.2642 300.3495 -61.8890 -26.0810 554796.7241 53.7957 53.6064 PRESSURE: 19280 -116.014 -54.6634 -281.295 24.2913 -195.769 17.4343 -241.154 48.3294 -399.821 GPRESSURE: 19280 -72.6601 15.3641 -178.62 29.3576 -224.191 106.546 -299.66 -11.9679 -314.415 PRESSAVG: 19280 155.631 -147.335 -66.7024 -61.2354 84.9544 -22.3728 -47.2336 61.8396 -235.728 GPRESSAVG: 19280 163.193 -144.829 -77.4625 -62.7982 84.6283 -32.2233 -39.6399 71.3886 -242.565 TIMING: 19280 CPU: 58.5977, 0.00289221/step Wall: 58.5977, 0.0028922/step, 0.386206 hours remaining, 203.925781 MB of memory in use. ENERGY: 19280 746.4692 2059.9274 1986.3477 114.1240 -205563.2133 17409.5074 123.3833 0.0000 34446.1623 -148677.2919 300.8269 -183123.4542 -148582.8846 300.8431 -237.2011 -203.7552 555518.5552 1.6192 1.7521 PRESSURE: 19320 -74.8771 6.90773 -9.11781 74.2691 -225.166 -141.214 -21.2243 -195.871 -100.996 GPRESSURE: 19320 -31.0448 -46.6091 -33.5418 84.7655 -200.381 -223.149 -39.8309 -104.997 -58.8587 PRESSAVG: 19320 106.074 -28.688 -114.555 53.2342 -60.1296 -44.4013 -81.1383 -62.9533 -94.7541 GPRESSAVG: 19320 98.0462 -32.2682 -112.089 52.6812 -64.3208 -36.1986 -86.4013 -74.8267 -83.7266 TIMING: 19320 CPU: 58.7138, 0.00290169/step Wall: 58.7138, 0.00290169/step, 0.38744 hours remaining, 203.925781 MB of memory in use. ENERGY: 19320 773.1871 2089.0387 1966.0786 112.7778 -205909.2309 17671.8190 120.5168 0.0000 34554.0915 -148621.7214 301.7695 -183175.8130 -148524.6548 301.5394 -133.6796 -96.7615 554836.3352 -16.2700 -16.6671 PRESSURE: 19360 -101.467 -16.2542 93.5244 -31.8321 -36.329 121.637 64.4214 86.4043 -280.652 GPRESSURE: 19360 -33.7909 -51.5636 82.7168 -28.6757 -23.216 164.647 31.9326 52.5798 -263.453 PRESSAVG: 19360 6.67984 1.30988 27.4897 20.6987 2.907 53.7724 4.75193 15.0345 -0.732008 GPRESSAVG: 19360 5.46382 13.6829 37.3137 21.8271 6.59081 45.9986 6.00061 24.5847 -4.86993 TIMING: 19360 CPU: 58.8292, 0.00288717/step Wall: 58.8292, 0.00288717/step, 0.385469 hours remaining, 203.925781 MB of memory in use. ENERGY: 19360 736.1088 2077.7356 2001.4355 109.4959 -205740.7067 17526.1913 117.3956 0.0000 34507.0243 -148665.3197 301.3584 -183172.3440 -148562.1492 300.7085 -139.4826 -106.8201 555473.7990 2.9516 2.3949 PRESSURE: 19400 143.401 86.4483 -80.714 53.4399 291.759 218.672 -187.072 198.353 -211.95 GPRESSURE: 19400 214.734 152.332 -84.5543 62.0246 265.148 227.915 -195.524 183.614 -154.408 PRESSAVG: 19400 168.181 26.3938 33.879 -2.43657 37.7149 127.947 -46.8705 95.5547 -89.6671 GPRESSAVG: 19400 167.633 23.6597 37.0711 -1.22933 35.7975 122.861 -44.3117 95.3199 -88.2271 TIMING: 19400 CPU: 58.9451, 0.00289649/step Wall: 58.9451, 0.00289649/step, 0.386681 hours remaining, 203.925781 MB of memory in use. ENERGY: 19400 743.3224 2087.3783 2021.7965 120.1420 -206006.4817 17932.6488 118.0733 0.0000 34353.8629 -148629.2575 300.0208 -182983.1203 -148533.2233 301.5142 74.4030 108.4913 556178.0534 38.7429 38.4011 PRESSURE: 19440 -46.6783 9.42424 -63.2151 -25.7959 17.8873 -92.1605 -129.786 -92.7092 -303.859 GPRESSURE: 19440 23.6894 -30.3875 -83.5019 -27.1839 57.8048 -74.8634 -126.287 24.4154 -320.287 PRESSAVG: 19440 10.3944 14.2535 3.54808 -15.2423 -16.7852 60.878 -75.5222 43.4673 45.485 GPRESSAVG: 19440 16.2787 3.57283 3.72625 -20.3596 -19.3281 70.8896 -78.792 37.1741 42.1384 TIMING: 19440 CPU: 59.0616, 0.00291198/step Wall: 59.0616, 0.00291198/step, 0.388717 hours remaining, 203.925781 MB of memory in use. ENERGY: 19440 734.3913 2093.5041 1990.7561 108.0373 -205780.8613 17682.2014 129.2731 0.0000 34408.7215 -148633.9766 300.4999 -183042.6981 -148534.9083 300.3810 -110.8834 -79.5976 556522.3095 13.0314 13.0297 PRESSURE: 19480 -142.01 67.3292 4.95967 35.403 0.736341 35.7541 -49.7187 18.7145 -211.483 GPRESSURE: 19480 -135.527 139.789 55.5126 -55.0281 31.6355 -13.8913 -68.0072 43.6541 -151.296 PRESSAVG: 19480 -155.83 98.8105 0.814011 53.093 35.9338 53.4722 -56.8726 52.8573 62.7883 GPRESSAVG: 19480 -158.083 96.9162 -9.11189 53.25 38.7947 53.6223 -56.1354 47.9525 61.6023 TIMING: 19480 CPU: 59.1788, 0.00292966/step Wall: 59.1788, 0.00292966/step, 0.391045 hours remaining, 203.925781 MB of memory in use. ENERGY: 19480 752.7489 2039.8437 1994.4889 117.4655 -205698.8408 17577.3339 125.3181 0.0000 34416.9024 -148674.7395 300.5714 -183091.6420 -148573.1616 299.6831 -117.5856 -85.0625 556381.5253 -19.0358 -19.2285 PRESSURE: 19520 -377.543 -53.4686 201.932 -48.7589 -110.789 119.477 136.286 62.8598 -437.049 GPRESSURE: 19520 -340.12 -117.373 176.568 -50.5167 -25.3389 204.836 82.1604 101.237 -451.239 PRESSAVG: 19520 -73.8409 14.766 94.2155 4.26684 167.476 42.8473 18.6848 9.25693 -55.0867 GPRESSAVG: 19520 -73.587 35.0651 96.0476 7.43215 164.394 46.0273 27.3178 10.3342 -52.3671 TIMING: 19520 CPU: 59.2955, 0.0029176/step Wall: 59.2955, 0.0029176/step, 0.389403 hours remaining, 203.925781 MB of memory in use. ENERGY: 19520 735.6126 2090.3915 1988.6535 127.2071 -205500.1734 17360.5582 116.8256 0.0000 34364.5553 -148716.3697 300.1142 -183080.9250 -148617.4638 300.5875 -308.4603 -272.2327 556263.5697 12.8493 12.8132 PRESSURE: 19560 -79.1103 7.30751 -162.414 -17.971 44.5703 69.2103 -177.14 46.8816 -153.128 GPRESSURE: 19560 -55.9078 9.59411 -121.486 -63.3686 63.0284 53.9173 -204.304 -8.37966 -99.874 PRESSAVG: 19560 -40.5989 -92.1879 13.7915 -104.155 120.092 57.7537 -31.7836 12.5891 -100.934 GPRESSAVG: 19560 -44.1323 -113.915 21.7256 -93.3835 123.236 47.9553 -39.5364 21.2993 -100.104 TIMING: 19560 CPU: 59.4124, 0.00292346/step Wall: 59.4124, 0.00292346/step, 0.390151 hours remaining, 203.925781 MB of memory in use. ENERGY: 19560 749.5046 2109.4753 1986.7179 116.5720 -205763.5073 17474.0364 116.3609 0.0000 34500.9491 -148709.8910 301.3054 -183210.8401 -148601.2209 300.5833 -62.5559 -30.9178 555286.8382 -7.1471 -6.9998 PRESSURE: 19600 -125.935 28.4869 49.7054 62.5274 91.1934 225.292 44.6941 189.705 -185.55 GPRESSURE: 19600 -101.597 2.92128 111.133 147.179 138.452 177.177 -5.81783 181.184 -157.403 PRESSAVG: 19600 -19.4327 -41.6467 -44.7659 -47.5047 125.477 74.6954 -38.2946 55.0552 -149.961 GPRESSAVG: 19600 -18.9007 -38.2059 -48.4564 -60.1977 130.255 77.6441 -36.3626 56.3006 -156.147 TIMING: 19600 CPU: 59.5294, 0.00292516/step Wall: 59.5294, 0.00292516/step, 0.390346 hours remaining, 203.925781 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: 19600 745.0823 2117.1879 2000.5353 115.0137 -205855.0306 17688.6040 110.4334 0.0000 34346.0725 -148732.1014 299.9528 -183078.1739 -148625.7612 300.4350 -73.4305 -40.1828 555708.2302 -14.6389 -14.9307 PRESSURE: 19640 20.9979 -83.2411 -285.301 2.79717 352.63 19.5542 -284.875 -24.3238 -42.0936 GPRESSURE: 19640 94.8313 -146.874 -261.215 -11.4578 318.711 128.904 -289.748 -25.1895 15.4731 PRESSAVG: 19640 -112.654 -125.562 -40.7686 -46.3173 275.586 174.313 -46.7719 132.75 -73.0716 GPRESSAVG: 19640 -112.183 -121.802 -49.2199 -46.1895 270.582 175.646 -47.5452 130.455 -68.4346 TIMING: 19640 CPU: 59.6453, 0.00289822/step Wall: 59.6453, 0.00289822/step, 0.38672 hours remaining, 203.925781 MB of memory in use. ENERGY: 19640 780.4650 2127.8508 2000.7043 106.8916 -206272.4816 18039.4393 116.4598 0.0000 34417.0028 -148683.6680 300.5722 -183100.6708 -148600.3962 300.5046 110.5116 143.0050 555381.0050 29.9535 29.9879 PRESSURE: 19680 -22.1286 -50.4507 132.1 -18.1182 64.0733 207.035 118.995 188.24 -411.672 GPRESSURE: 19680 17.3161 -82.6052 112.619 67.308 68.2169 157.633 -5.46622 192.76 -352.956 PRESSAVG: 19680 92.4057 -17.4683 -82.7532 28.4359 160.836 149.454 -88.6222 132.983 -267.425 GPRESSAVG: 19680 94.079 -16.0081 -84.8715 34.5817 155.063 144.667 -87.7366 132.445 -262.663 TIMING: 19680 CPU: 59.7616, 0.00290651/step Wall: 59.7616, 0.00290651/step, 0.387794 hours remaining, 203.925781 MB of memory in use. ENERGY: 19680 739.7592 2090.0881 2003.4868 116.0380 -205940.5822 17689.8065 126.7765 0.0000 34533.8118 -148640.8153 301.5924 -183174.6271 -148548.5595 300.2083 -123.2424 -89.1410 556410.5557 -4.7279 -4.5072 PRESSURE: 19720 209.906 119.797 58.4576 148.444 195.075 179.639 73.9325 213.878 168.219 GPRESSURE: 19720 255.632 136.299 37.5868 171.031 190.611 156.06 87.624 215.75 227.864 PRESSAVG: 19720 -35.3761 -9.02414 6.71424 31.8565 10.369 -11.2276 22.0782 -15.7822 -59.5347 GPRESSAVG: 19720 -40.7836 1.15434 7.06037 28.0131 16.8383 -4.15781 28.5864 -21.3829 -59.9726 TIMING: 19720 CPU: 59.8768, 0.00287981/step Wall: 59.8768, 0.00287981/step, 0.384199 hours remaining, 203.925781 MB of memory in use. ENERGY: 19720 702.1191 2080.5705 2009.3451 124.3699 -205940.0497 17841.2986 123.9190 0.0000 34427.5073 -148630.9202 300.6640 -183058.4275 -148535.7960 300.9039 191.0665 224.7026 555112.4647 -28.1806 -27.9727 PRESSURE: 19760 290.13 -49.7209 17.3023 11.6118 -65.5428 -108.925 40.1302 -92.5605 260.59 GPRESSURE: 19760 316.107 -15.9856 -27.9492 -11.768 -32.8784 -142.54 42.0311 -74.7376 301.893 PRESSAVG: 19760 114.322 41.0206 14.1844 81.5915 -111.839 107.491 19.4773 125.849 95.6951 GPRESSAVG: 19760 121.632 40.1139 15.9126 77.8183 -116.138 100.805 15.9296 130.366 91.6443 TIMING: 19760 CPU: 59.9937, 0.00292285/step Wall: 59.9937, 0.00292285/step, 0.389908 hours remaining, 203.925781 MB of memory in use. ENERGY: 19760 724.3196 2095.9824 1984.2957 120.9472 -205899.0347 17861.2761 119.3552 0.0000 34371.8155 -148621.0430 300.1776 -182992.8585 -148520.3608 301.0019 161.7258 195.0408 554838.9890 32.7259 32.3792 PRESSURE: 19800 -225.828 38.9383 -101.77 70.7681 -160.062 -164.121 -52.6401 -163.983 60.7707 GPRESSURE: 19800 -207.684 76.6838 -43.9725 -4.28971 -163.766 -141.224 -194.587 -277.926 146.21 PRESSAVG: 19800 79.8027 -74.0242 -7.80809 -22.0906 -114.534 -90.4738 34.536 -79.7268 179.703 GPRESSAVG: 19800 79.3756 -85.2825 3.12748 -17.0245 -113.369 -85.4416 28.4425 -77.0902 180.494 TIMING: 19800 CPU: 60.1107, 0.00292506/step Wall: 60.1107, 0.00292506/step, 0.39017 hours remaining, 203.925781 MB of memory in use. ENERGY: 19800 714.6215 2058.4385 2003.5145 115.2137 -205287.1337 17352.0426 114.5228 0.0000 34275.9761 -148652.8041 299.3406 -182928.7802 -148559.5518 300.9451 -108.3730 -75.0801 555919.1303 48.3240 48.8335 PRESSURE: 19840 -163.277 54.6034 -30.4347 14.9455 -373.186 42.847 5.40568 30.0037 -44.3674 GPRESSURE: 19840 -73.4768 57.0712 43.7573 96.7178 -346.571 28.4042 19.4515 -32.4455 -46.2727 PRESSAVG: 19840 69.2829 39.4029 -41.2365 27.2182 -228.446 -57.0754 16.777 -58.8898 87.2484 GPRESSAVG: 19840 68.8794 33.6577 -46.215 31.3665 -229.355 -67.0895 20.6704 -58.3187 89.4036 TIMING: 19840 CPU: 60.2268, 0.00290196/step Wall: 60.2268, 0.00290196/step, 0.387057 hours remaining, 203.925781 MB of memory in use. ENERGY: 19840 725.6341 2068.1592 2028.9640 111.7616 -205327.7366 17304.3114 116.5264 0.0000 34276.5564 -148695.8235 299.3457 -182972.3799 -148601.8199 299.8286 -193.6098 -155.4401 556582.1291 -23.9714 -23.6908 PRESSURE: 19880 -380.392 71.6636 -37.4174 44.4957 -278.279 -112.331 -5.29709 -148.124 -228.26 GPRESSURE: 19880 -341.125 84.9947 -4.8594 -11.2958 -258.339 -186.611 16.6526 -104.693 -188.322 PRESSAVG: 19880 -127.514 90.4548 -42.3093 51.6724 -90.4319 -79.5018 -6.95369 -128.225 136.386 GPRESSAVG: 19880 -122.84 99.7745 -43.8986 50.7873 -87.9028 -81.2149 -2.61787 -118.299 128.966 TIMING: 19880 CPU: 60.3415, 0.00286854/step Wall: 60.3415, 0.00286854/step, 0.382567 hours remaining, 203.925781 MB of memory in use. ENERGY: 19880 694.2874 2069.3849 1996.4104 123.5498 -205285.9494 17154.1601 116.7405 0.0000 34424.9754 -148706.4408 300.6419 -183131.4162 -148612.8980 299.6675 -295.6437 -262.5954 556789.7252 -27.1864 -27.2589 PRESSURE: 19920 164.974 -125.623 323.863 -121.896 -28.5547 -146.556 313.052 -146.923 267.236 GPRESSURE: 19920 244.069 -101.514 247.353 -119.965 18.3543 -95.5778 329.875 -253.896 229.061 PRESSAVG: 19920 -22.473 -44.9375 65.3741 -52.597 -31.1087 -28.9526 74.5992 -44.8121 125.892 GPRESSAVG: 19920 -26.2537 -47.5363 57.0921 -55.937 -34.0508 -26.774 81.1391 -53.9186 131.097 TIMING: 19920 CPU: 60.4565, 0.00287477/step Wall: 60.4565, 0.00287477/step, 0.383367 hours remaining, 203.925781 MB of memory in use. ENERGY: 19920 707.8762 2038.6140 2006.5126 119.6816 -206166.0874 17908.1912 130.6350 0.0000 34432.5363 -148822.0404 300.7079 -183254.5767 -148723.7972 300.3401 134.5518 163.8282 554930.9940 24.1034 23.5976 PRESSURE: 19960 -41.6117 -91.2172 40.0869 -91.3917 226.941 12.0028 6.78753 0.446616 -91.0262 GPRESSURE: 19960 -33.9061 -109.72 3.33027 -90.6348 261.055 66.4598 16.7405 -36.1418 -44.4546 PRESSAVG: 19960 113.836 -28.6966 -22.4592 -31.711 -37.9742 -58.633 -69.6578 -71.3685 76.4709 GPRESSAVG: 19960 111.269 -21.3429 -19.4049 -36.3165 -36.8947 -59.0283 -72.2881 -73.4268 78.1399 TIMING: 19960 CPU: 60.5716, 0.00287626/step Wall: 60.5716, 0.00287625/step, 0.383532 hours remaining, 203.925781 MB of memory in use. ENERGY: 19960 714.3314 2100.4329 1993.9843 120.3472 -205824.0214 17718.5019 119.7261 0.0000 34183.1092 -148873.5885 298.5296 -183056.6977 -148769.9367 299.0682 31.4343 60.8981 555119.1156 50.7775 50.8382 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20000 -308.141 -110.609 -69.1123 -121.134 280.023 124.422 -98.7152 93.9381 33.9307 GPRESSURE: 20000 -180.671 -44.5206 -61.1959 -156.694 291.287 185.898 -119.13 52.6016 -8.8539 PRESSAVG: 20000 -60.5443 -36.1129 21.7518 -48.0522 200.6 -26.8944 -15.3344 -31.2148 -147.164 GPRESSAVG: 20000 -57.2871 -39.6661 22.2466 -46.5498 194.596 -16.5328 -23.1589 -39.1335 -146 TIMING: 20000 CPU: 60.7522, 0.00451625/step Wall: 60.7522, 0.00451625/step, 0.602167 hours remaining, 203.925781 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: 20000 752.2828 2056.3507 2002.2912 117.3508 -206176.1863 17774.1487 108.2797 0.0000 34492.8884 -148872.5940 301.2350 -183365.4824 -148777.0737 299.7062 1.9378 33.9206 555204.7557 -2.3696 -2.8972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 PRESSURE: 20040 27.8979 87.082 182.439 94.9464 0.110401 108.532 199.576 -30.598 -65.1295 GPRESSURE: 20040 -2.29631 119.512 147.08 45.1418 10.5761 105.199 229.589 -14.7496 51.0244 PRESSAVG: 20040 -103.214 9.44704 24.744 9.66259 77.5848 29.1699 33.5875 -51.0759 -39.6838 GPRESSAVG: 20040 -104.484 8.85734 37.2182 14.7151 83.1841 21.7499 32.5984 -41.4486 -44.9235 TIMING: 20040 CPU: 60.8909, 0.00346575/step Wall: 60.8909, 0.00346575/step, 0.462061 hours remaining, 203.925781 MB of memory in use. ENERGY: 20040 724.3365 2086.3816 1955.3183 109.8780 -205718.2346 17700.2855 112.7463 0.0000 34230.2346 -148799.0539 298.9412 -183029.2884 -148706.3745 299.0133 -12.3737 19.7681 555890.0246 -21.7709 -22.0746 PRESSURE: 20080 207.428 -76.5641 -95.2187 -70.8204 131.647 221.968 -58.6981 -30.0942 236.28 GPRESSURE: 20080 234.656 -39.7903 -68.1212 -197.514 152.839 119.694 -45.2093 -10.4857 288.904 PRESSAVG: 20080 37.7704 -23.7927 -93.8907 -11.0479 -23.9716 199.648 -67.2051 -3.44559 -8.83453 GPRESSAVG: 20080 37.4976 -18.3116 -100.848 -19.0466 -20.9813 200.15 -63.1271 -7.92967 -11.4062 TIMING: 20080 CPU: 61.0062, 0.0028844/step Wall: 61.0062, 0.0028844/step, 0.384522 hours remaining, 203.925781 MB of memory in use. ENERGY: 20080 718.0473 2073.9788 1979.5111 118.6531 -206311.8018 18076.5248 121.4882 0.0000 34497.3470 -148726.2515 301.2739 -183223.5985 -148621.0626 298.9988 191.7850 225.4661 555366.1228 1.6548 1.7034 PRESSURE: 20120 -204.432 171.088 -125.979 179.717 -81.6268 90.5271 -86.5664 -161.201 6.25099 GPRESSURE: 20120 -150.766 80.1502 -147.68 170.593 -86.2849 113.146 -95.7526 -196.333 55.0443 PRESSAVG: 20120 -34.2729 -4.03783 -12.0869 5.0227 -35.546 176.078 26.8589 -97.0403 77.4182 GPRESSAVG: 20120 -37.8442 -11.6638 -14.4476 4.12372 -36.5479 185.373 28.8072 -99.8226 81.0823 TIMING: 20120 CPU: 61.121, 0.00287013/step Wall: 61.121, 0.00287013/step, 0.382589 hours remaining, 203.925781 MB of memory in use. ENERGY: 20120 762.2078 2093.6274 1957.6234 128.6243 -205908.4945 17751.1322 119.8282 0.0000 34336.2021 -148759.2491 299.8666 -183095.4512 -148654.4041 298.9369 -93.2692 -60.6689 555991.0910 2.5331 2.2301 PRESSURE: 20160 211.338 18.6757 -55.7733 16.0767 -18.7527 -5.40138 -79.0457 -68.7642 -79.5537 GPRESSURE: 20160 264.802 -18.4274 -104.123 61.445 32.4042 47.7498 -6.89337 -77.9424 -87.6151 PRESSAVG: 20160 75.3405 -21.7622 8.50003 -17.7565 -96.0177 57.4455 16.4114 -101.983 -37.7527 GPRESSAVG: 20160 72.7729 -19.0148 15.356 -14.695 -94.9998 49.5175 15.6183 -94.8419 -35.7339 TIMING: 20160 CPU: 61.2375, 0.00291159/step Wall: 61.2375, 0.00291159/step, 0.388082 hours remaining, 203.925781 MB of memory in use. ENERGY: 20160 722.3796 2027.8435 1965.5824 115.0695 -205912.1224 17818.6780 110.4897 0.0000 34406.4617 -148745.6180 300.4802 -183152.0798 -148642.0661 300.4534 37.6773 69.8637 556376.2002 -19.4767 -19.3203 PRESSURE: 20200 177.098 101.729 2.00073 108.151 -43.7534 42.1143 -95.5603 98.6019 -176.681 GPRESSURE: 20200 192.141 63.9448 -46.7473 174.332 46.9749 71.41 -111.551 94.4469 -176.712 PRESSAVG: 20200 83.2797 2.43914 30.5984 2.29564 -57.243 31.0231 -19.0245 27.6824 -44.8058 GPRESSAVG: 20200 84.0591 -2.32771 22.4316 13.1245 -60.0987 32.8166 -24.2706 17.3005 -42.232 TIMING: 20200 CPU: 61.3531, 0.00288998/step Wall: 61.3531, 0.00288998/step, 0.38517 hours remaining, 203.925781 MB of memory in use. ENERGY: 20200 749.5166 2115.6306 1986.8909 104.4636 -206348.8372 17962.8546 119.4352 0.0000 34521.4328 -148788.6128 301.4843 -183310.0457 -148685.0921 300.7169 -14.4454 20.8015 555850.0605 -6.2564 -6.0905 PRESSURE: 20240 -381.047 144.125 -189.376 140.235 -394.276 -56.6384 -262.212 75.3183 -25.4505 GPRESSURE: 20240 -309.416 58.8776 -178.117 113.554 -350.868 -125.996 -230.229 88.1524 -35.3481 PRESSAVG: 20240 95.0466 68.0793 21.0417 59.6723 -77.3451 -8.63744 -85.0386 94.574 115.546 GPRESSAVG: 20240 94.2679 67.7985 15.914 53.2956 -72.7042 -7.58077 -76.3541 90.8685 110.855 TIMING: 20240 CPU: 61.4682, 0.0028766/step Wall: 61.4682, 0.0028766/step, 0.383355 hours remaining, 203.925781 MB of memory in use. ENERGY: 20240 736.9672 2071.2089 1979.4560 125.2127 -205500.5198 17435.4096 129.3609 0.0000 34176.8436 -148846.0609 298.4749 -183022.9045 -148757.7290 300.1644 -266.9244 -231.8773 557089.4610 44.4158 44.1396 PRESSURE: 20280 -247.474 -3.17239 168.826 25.0388 -332.767 22.2015 73.933 138.55 -201.799 GPRESSURE: 20280 -314.477 -0.850608 207.449 81.8487 -239.099 59.6105 26.7905 135.541 -121.851 PRESSAVG: 20280 -202.269 16.0266 -60.3882 40.3562 11.7082 -134.984 -143.758 -0.743807 105.235 GPRESSAVG: 20280 -200.179 16.7178 -62.5557 37.0503 10.6383 -143.071 -139.029 15.4931 106.517 TIMING: 20280 CPU: 61.5834, 0.00288174/step Wall: 61.5834, 0.00288174/step, 0.384008 hours remaining, 203.925781 MB of memory in use. ENERGY: 20280 714.4324 2085.5812 1987.5369 115.9807 -205669.1919 17403.6819 122.2062 0.0000 34477.0279 -148762.7447 301.0965 -183239.7726 -148666.6776 299.6021 -260.6798 -225.1424 556775.7246 -28.4418 -27.6746 LDB: ============= START OF LOAD BALANCING ============== 64.9928 LDB: ============== END OF LOAD BALANCING =============== 64.993 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64.9946 PRESSURE: 20320 259.153 -85.8919 -26.7471 -117.252 233.782 -205.131 -87.0801 -96.9035 -35.0201 GPRESSURE: 20320 250.292 -84.5264 50.7261 -162.686 276.632 -262.157 -39.4095 -134.919 23.4145 PRESSAVG: 20320 -42.3243 -55.1258 61.6493 -52.2984 61.8111 -99.7003 -11.8579 1.01493 37.3269 GPRESSAVG: 20320 -34.3322 -44.0864 71.2991 -46.2664 61.8532 -91.442 -16.1356 -3.23003 28.31 TIMING: 20320 CPU: 61.7015, 0.00295065/step Wall: 61.7015, 0.00295065/step, 0.393158 hours remaining, 203.527344 MB of memory in use. ENERGY: 20320 730.9519 2085.9457 1977.4462 118.8382 -205999.0668 17842.7053 120.7851 0.0000 34254.7540 -148867.6403 299.1553 -183122.3944 -148766.6163 299.9216 152.6383 183.4462 555545.6012 18.9379 18.6103 PRESSURE: 20360 -458.073 118.633 116.476 38.4893 4.10549 -48.2897 72.9699 42.1901 -18.9453 GPRESSURE: 20360 -419.895 134.36 67.0808 26.2649 50.5368 -73.642 112.264 50.2305 -0.99224 PRESSAVG: 20360 -271.846 45.9975 69.5448 -9.97586 103.487 -151.006 23.4794 -40.6579 106.165 GPRESSAVG: 20360 -279.48 35.3469 69.6214 -10.9646 100.226 -149.875 23.8774 -39.6785 116.971 TIMING: 20360 CPU: 61.8161, 0.00286573/step Wall: 61.8161, 0.00286573/step, 0.38181 hours remaining, 203.527344 MB of memory in use. ENERGY: 20360 717.2570 2075.2026 1970.8626 112.7313 -205653.9869 17379.4078 115.5882 0.0000 34447.2191 -148835.7184 300.8361 -183282.9375 -148739.9070 300.0557 -157.6377 -123.4501 556834.6208 -20.7316 -20.7610 LDB: ============= START OF LOAD BALANCING ============== 65.2826 LDB: Largest compute 4820 load 0.028566 is 24.5% of average load 0.116541 LDB: Average compute 0.001711 is 1.5% of average load 0.116541 LDB: TIME 65.285 LOAD: AVG 0.116541 MAX 0.159425 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.527 MB LDB: TIME 65.2853 LOAD: AVG 0.116541 MAX 0.159425 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.613 MB LDB: TIME 65.2854 LOAD: AVG 0.116541 MAX 0.159425 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 65.2872 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65.2911 PRESSURE: 20400 254.203 3.48231 64.7211 -84.9388 47.5577 -175.133 63.6135 -107.887 170.221 GPRESSURE: 20400 313.578 43.6469 -14.0967 -77.7386 53.8411 -176.045 144.486 -50.9423 188.781 PRESSAVG: 20400 -24.4829 74.9686 75.7015 -16.804 -22.9229 -73.6074 55.6244 -12.7879 26.8069 GPRESSAVG: 20400 -19.7039 79.6468 73.3687 -12.7282 -18.1248 -75.9982 58.837 -9.18349 18.1952 TIMING: 20400 CPU: 61.9402, 0.00310239/step Wall: 61.9402, 0.00310239/step, 0.413307 hours remaining, 203.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20400 703.5837 2106.9176 2002.0434 119.9873 -206229.0128 17971.9896 116.0524 0.0000 34402.7554 -148805.6834 300.4478 -183208.4388 -148706.1978 299.6653 157.3272 185.3999 555495.9584 -6.8663 -6.5445 PRESSURE: 20440 57.9575 -28.0085 -166.808 -112.148 38.0528 26.5295 -81.753 57.3745 -45.7356 GPRESSURE: 20440 81.4938 -63.0552 -235.835 -159.667 46.4341 54.0607 -33.8331 119.658 32.3769 PRESSAVG: 20440 41.3214 -22.8152 -37.5909 -114.78 -0.820558 -52.9236 5.20063 -1.93505 -7.53535 GPRESSAVG: 20440 42.3067 -25.4987 -35.4253 -124.367 -4.93191 -52.5999 -5.57954 -3.21995 -3.64957 TIMING: 20440 CPU: 62.0571, 0.00292302/step Wall: 62.0571, 0.00292302/step, 0.389379 hours remaining, 203.539062 MB of memory in use. ENERGY: 20440 747.5638 2129.0372 2008.3583 119.9773 -206039.8810 17809.9594 113.1433 0.0000 34378.9052 -148732.9367 300.2395 -183111.8419 -148641.4042 300.0952 16.7582 53.4350 556135.9997 10.9885 11.2418 PRESSURE: 20480 -151.91 83.3555 87.3132 90.2468 -202.479 148.16 173.171 97.8927 139.665 GPRESSURE: 20480 -66.6756 186.987 -3.6266 25.3736 -167.538 214.187 186.283 -31.1575 124.923 PRESSAVG: 20480 -6.42718 -9.44251 -8.13892 -41.0103 -37.3626 154.105 87.2634 143.455 -0.767578 GPRESSAVG: 20480 -7.68943 -6.12049 -12.2046 -41.2833 -36.6252 156.133 90.4281 133.108 -0.0384906 TIMING: 20480 CPU: 62.1737, 0.0029141/step Wall: 62.1737, 0.0029141/step, 0.388158 hours remaining, 203.535156 MB of memory in use. ENERGY: 20480 721.4157 2053.0897 1985.6537 107.7913 -205773.2734 17580.1903 111.0021 0.0000 34482.0848 -148732.0458 301.1406 -183214.1306 -148629.1597 301.1843 -71.5746 -36.4303 556962.5679 -14.8524 -14.7844 PRESSURE: 20520 -212.916 -86.7544 -6.02263 -21.5826 -172.88 125.126 76.4172 152.599 78.2817 GPRESSURE: 20520 -147.731 -104.674 -48.9508 -25.7039 -168.333 131.962 40.6139 120.486 104.447 PRESSAVG: 20520 -32.182 -90.3999 -68.1715 -60.726 -173.711 112.816 3.58206 94.0547 162.359 GPRESSAVG: 20520 -32.2669 -91.3884 -67.4459 -46.3185 -174.135 115.059 3.8588 97.9341 161.093 TIMING: 20520 CPU: 62.2904, 0.00291841/step Wall: 62.2904, 0.00291841/step, 0.3887 hours remaining, 203.535156 MB of memory in use. ENERGY: 20520 729.0739 2079.3985 1992.6911 108.4878 -205848.1929 17667.8569 120.1694 0.0000 34457.7712 -148692.7441 300.9283 -183150.5153 -148588.8606 300.3381 -102.5050 -70.5391 556569.8646 -14.5113 -15.1029 PRESSURE: 20560 159.862 -6.10255 130.928 85.0231 -164.022 -148.45 158.431 -97.9134 47.8621 GPRESSURE: 20560 246.141 -31.4066 151.995 108.644 -179.736 -100.205 77.0128 -19.6054 75.6322 PRESSAVG: 20560 -14.2152 -53.4397 -1.73088 30.9139 -20.9535 -64.6185 71.9753 -21.7592 17.3676 GPRESSAVG: 20560 -16.4221 -44.1928 -1.04435 12.3086 -17.5355 -63.6245 71.1498 -10.7796 15.9527 TIMING: 20560 CPU: 62.4066, 0.00290467/step Wall: 62.4066, 0.00290467/step, 0.386838 hours remaining, 203.535156 MB of memory in use. ENERGY: 20560 730.4881 2118.2506 1972.2618 112.9245 -205977.7040 17811.4426 115.7660 0.0000 34478.8846 -148637.6859 301.1127 -183116.5704 -148543.3553 300.4296 14.5673 47.3457 555463.1709 -5.9337 -6.0017 PRESSURE: 20600 128.558 -339.602 -85.9137 -240.297 436.718 -200.883 -93.713 -138.755 176.436 GPRESSURE: 20600 167.981 -314.87 -90.9553 -311.293 426.634 -234.014 -83.6184 -148.592 255.19 PRESSAVG: 20600 13.1083 -187.021 93.5379 -85.002 -124.771 -195.571 88.8693 -130.546 163.285 GPRESSAVG: 20600 15.6215 -210.908 86.3415 -69.084 -131.071 -205.635 92.1357 -132.708 166.998 TIMING: 20600 CPU: 62.5221, 0.00288811/step Wall: 62.5221, 0.00288811/step, 0.3846 hours remaining, 203.535156 MB of memory in use. ENERGY: 20600 729.8331 2114.6112 1984.5142 103.9423 -206295.9108 18200.0814 117.1970 0.0000 34426.5761 -148619.1555 300.6559 -183045.7317 -148517.6619 300.5924 247.2374 283.2684 554139.1635 17.2074 17.1828 PRESSURE: 20640 -59.2149 -31.326 79.6099 32.31 -69.4881 -163.748 78.2286 -98.0261 -130.83 GPRESSURE: 20640 -27.2621 12.8772 94.1379 73.5674 -46.2484 -142.367 75.4746 -106.401 -71.6733 PRESSAVG: 20640 -28.6119 -204.341 61.6059 -115.92 57.2083 -165.325 65.0713 -104.826 35.7517 GPRESSAVG: 20640 -29.2403 -190.506 81.2106 -123.731 57.2139 -163.884 55.797 -112.093 36.4332 TIMING: 20640 CPU: 62.6401, 0.00294893/step Wall: 62.6401, 0.00294893/step, 0.392667 hours remaining, 203.535156 MB of memory in use. ENERGY: 20640 742.4416 2123.1558 1989.9330 125.6921 -205766.0460 17688.1329 116.3602 0.0000 34363.5827 -148616.7476 300.1057 -182980.3304 -148521.7074 300.0625 -86.5110 -48.3946 555990.8748 21.4493 21.4689 PRESSURE: 20680 -300.086 84.4893 143.038 84.4229 -232.363 -215.09 27.9078 -122.279 33.7914 GPRESSURE: 20680 -203.957 90.0519 155.844 89.6195 -250.89 -274.598 12.8106 -81.5191 48.6219 PRESSAVG: 20680 15.4107 -6.76626 29.3146 16.5947 -27.3079 -57.5623 -35.2253 16.3107 -74.4429 GPRESSAVG: 20680 15.4547 -9.60699 14.7205 22.4128 -25.9244 -52.2069 -28.5839 27.0906 -77.2352 TIMING: 20680 CPU: 62.7562, 0.00290203/step Wall: 62.7562, 0.00290203/step, 0.386389 hours remaining, 203.535156 MB of memory in use. ENERGY: 20680 757.9306 2126.3655 1971.4547 104.2805 -205891.4238 17669.1647 108.6088 0.0000 34487.0927 -148666.5263 301.1844 -183153.6190 -148566.9128 301.3554 -166.2192 -135.4084 556848.6158 -28.7800 -29.2350 PRESSURE: 20720 78.2515 105.043 257.576 -6.40923 16.754 -64.706 50.3473 -65.5611 -1.62957 GPRESSURE: 20720 155.098 125.263 196.256 91.901 9.5034 -55.2735 84.2634 -1.23601 17.6136 PRESSAVG: 20720 130.658 -95.5089 183.563 -140.757 -144.882 -109.271 23.1004 -67.8757 119.846 GPRESSAVG: 20720 131.464 -92.7205 186.767 -139.037 -141.324 -111.619 21.1515 -73.9588 117.59 TIMING: 20720 CPU: 62.8713, 0.00287876/step Wall: 62.8713, 0.00287876/step, 0.383258 hours remaining, 203.535156 MB of memory in use. ENERGY: 20720 740.7314 2108.4401 1981.2447 117.1173 -206008.6193 17921.4305 112.9406 0.0000 34283.6732 -148743.0414 299.4078 -183026.7147 -148644.2293 301.1628 31.1253 60.7384 556811.0257 35.2072 35.9099 PRESSURE: 20760 -187.929 179.308 222.477 14.8013 38.2614 -55.3921 -3.64662 -119.823 102.005 GPRESSURE: 20760 -109.643 185.325 35.9926 -4.36648 60.1026 13.5829 -21.2296 -114.441 97.1827 PRESSAVG: 20760 1.80652 146.145 228.942 -6.97534 -49.1193 -51.8367 7.04273 -73.6635 84.8293 GPRESSAVG: 20760 3.50681 145.077 223.902 -6.49862 -55.4621 -43.6599 9.8931 -72.5133 90.3865 TIMING: 20760 CPU: 62.987, 0.0028923/step Wall: 62.987, 0.0028923/step, 0.38503 hours remaining, 203.535156 MB of memory in use. ENERGY: 20760 776.8316 2100.4280 2003.5120 109.7628 -205934.7047 17812.7459 123.4582 0.0000 34265.8422 -148742.1241 299.2521 -183007.9663 -148646.3025 298.8243 -15.8878 15.8808 556615.4799 12.5055 12.8104 PRESSURE: 20800 -306.101 34.7504 228.306 -120.386 -231.079 -53.7395 86.097 -154.454 -255.674 GPRESSURE: 20800 -224.714 -8.79088 153.409 -60.8343 -239.664 11.0292 131.655 -185.804 -227.889 PRESSAVG: 20800 -78.1946 153.053 140.434 -15.5759 -71.6253 25.0142 -57.0048 -53.3445 30.817 GPRESSAVG: 20800 -82.1159 146.877 143.065 -19.5717 -67.3326 21.5486 -57.201 -51.6505 30.6078 TIMING: 20800 CPU: 63.1033, 0.00290741/step Wall: 63.1033, 0.00290741/step, 0.387008 hours remaining, 203.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20800 741.9347 2062.9498 2001.6383 115.6477 -205470.3029 17498.1370 115.0327 0.0000 34217.3010 -148717.6617 298.8282 -182934.9627 -148626.2753 300.2052 -264.2846 -230.7558 557947.8710 -39.6676 -39.6136 PRESSURE: 20840 -351.803 80.3856 136.185 19.0579 -389.398 115.429 138.188 -112.893 78.3065 GPRESSURE: 20840 -295.658 118.036 95.639 -18.1741 -350.037 182.37 211.711 -163.648 79.3553 PRESSAVG: 20840 -105.467 14.7149 195.137 -88.826 23.0356 117.043 122.625 -62.7191 120.574 GPRESSAVG: 20840 -100.071 32.0934 195.6 -99.8221 22.1223 113.355 119.205 -65.3399 116.172 TIMING: 20840 CPU: 63.2199, 0.0029143/step Wall: 63.2199, 0.0029143/step, 0.387893 hours remaining, 203.535156 MB of memory in use. ENERGY: 20840 768.3253 2097.9295 1989.7052 102.9199 -205745.2871 17544.7034 131.8843 0.0000 34445.7581 -148664.0615 300.8234 -183109.8196 -148566.0225 300.7068 -220.9647 -188.7798 557617.2255 12.7142 12.7412 PRESSURE: 20880 238.847 -182.19 -190.997 -156.534 -78.4248 344.69 6.64463 112.749 92.4194 GPRESSURE: 20880 236.235 -210.004 -128.983 -106.683 23.1184 305.417 72.4889 123.501 96.0373 PRESSAVG: 20880 -201.229 -99.3165 -24.0753 -113.039 19.3131 260.365 97.128 31.6865 168.175 GPRESSAVG: 20880 -208.944 -100.571 -25.4544 -105.353 23.5966 261.652 102.301 29.9572 171.458 TIMING: 20880 CPU: 63.3353, 0.00288481/step Wall: 63.3353, 0.00288481/step, 0.383936 hours remaining, 203.535156 MB of memory in use. ENERGY: 20880 726.6253 2071.2623 1972.3377 110.0487 -206144.9561 17900.6812 122.8308 0.0000 34483.1987 -148757.9714 301.1504 -183241.1700 -148663.5720 300.1072 84.2804 118.4635 556570.7492 -4.5805 -4.6299 PRESSURE: 20920 -143.554 -110.643 -169.138 -6.37052 16.4592 -7.90625 123.157 -109.441 -225.77 GPRESSURE: 20920 -104.802 -156.086 -177.243 71.5467 31.573 14.6272 129.797 -127.124 -167.873 PRESSAVG: 20920 -37.5878 -101.222 -68.3658 -32.3122 14.4821 110.393 186.77 -82.5465 -1.60235 GPRESSAVG: 20920 -27.9312 -108.318 -67.619 -37.2715 7.1675 124.869 179.665 -93.0449 -3.27126 TIMING: 20920 CPU: 63.4502, 0.00287464/step Wall: 63.4502, 0.00287464/step, 0.382551 hours remaining, 203.535156 MB of memory in use. ENERGY: 20920 746.5889 2077.0913 1998.0160 108.5413 -205947.2519 17696.0021 118.6523 0.0000 34356.2473 -148846.1127 300.0417 -183202.3601 -148741.7816 300.5382 -117.6217 -80.3674 557114.1129 -8.2360 -8.0117 PRESSURE: 20960 -88.0947 -265.307 -302.004 -146.204 -12.0272 -138.801 -4.9958 -60.3091 -137.975 GPRESSURE: 20960 -66.0929 -209.171 -264.5 -217.888 42.9181 -214.212 -5.41912 -58.0725 -109.854 PRESSAVG: 20960 44.586 -144.384 -289.488 -35.2649 -30.6525 -87.5958 21.382 -90.002 66.3215 GPRESSAVG: 20960 34.8484 -156.526 -286.809 -27.2583 -26.6027 -104.133 20.3004 -74.9058 72.3521 TIMING: 20960 CPU: 63.5658, 0.00288877/step Wall: 63.5658, 0.00288877/step, 0.384399 hours remaining, 203.535156 MB of memory in use. ENERGY: 20960 752.5702 2069.6241 2002.8881 110.6911 -205993.4697 17861.7701 126.2021 0.0000 34322.7135 -148747.0106 299.7488 -183069.7240 -148650.1998 299.5136 -79.3655 -44.3430 557582.8480 26.7517 26.8659 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES PRESSURE: 21000 145.681 -84.6786 -172.827 -1.27813 -213.749 -311.904 -8.16719 -97.2723 -101.664 GPRESSURE: 21000 228.933 -126.738 -200.613 -1.32 -234.954 -193.257 -53.1614 -49.2902 -55.3545 PRESSAVG: 21000 92.1375 -106.801 -304.675 0.35372 -75.5238 -180.38 -68.3936 -18.3757 -11.7766 GPRESSAVG: 21000 92.3872 -99.2809 -307.553 -4.4832 -76.577 -172.88 -64.1298 -22.1874 -8.91106 TIMING: 21000 CPU: 63.7449, 0.0044775/step Wall: 63.7449, 0.0044775/step, 0.595756 hours remaining, 203.535156 MB of memory in use. ENERGY: 21000 733.1111 2074.6908 2013.9309 115.8303 -206054.3302 17768.7306 122.0256 0.0000 34502.3770 -148723.6339 301.3178 -183226.0110 -148627.3493 300.3296 -56.5774 -20.4583 556736.0447 1.6124 2.2997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21040 129.704 -125.119 40.0897 -72.3396 19.5678 -289.195 -29.3287 -64.0741 4.75197 GPRESSURE: 21040 188.554 -53.3965 40.8304 -41.0948 16.7034 -352.224 -40.4619 -25.0786 36.6488 PRESSAVG: 21040 165.843 -123.663 -47.7228 -50.9893 -90.0937 -230.075 -10.7821 5.38343 39.894 GPRESSAVG: 21040 171.138 -112.444 -34.291 -51.4926 -92.1573 -237.429 -10.5708 3.7497 36.3964 TIMING: 21040 CPU: 63.8665, 0.00304008/step Wall: 63.8665, 0.00304008/step, 0.404466 hours remaining, 203.535156 MB of memory in use. ENERGY: 21040 750.2180 2041.9725 2006.2816 118.1831 -206285.2374 18087.5951 120.0331 0.0000 34444.4314 -148716.5227 300.8118 -183160.9541 -148614.0860 300.7011 51.3412 80.6355 556714.1564 38.5478 38.4590 PRESSURE: 21080 50.5955 -119.963 250.344 -87.4935 -350.405 -64.2169 88.1981 43.9081 -181.457 GPRESSURE: 21080 89.1458 -111.011 241.445 -158.05 -325.543 -39.7208 29.0936 56.0162 -142.391 PRESSAVG: 21080 167.571 -108.162 144.606 -72.2988 -82.5239 -184.439 7.34854 -22.0525 -136.817 GPRESSAVG: 21080 164.467 -117.716 130.667 -67.891 -75.181 -185.663 8.43895 -15.5612 -141.771 TIMING: 21080 CPU: 63.9828, 0.00290727/step Wall: 63.9828, 0.00290727/step, 0.386764 hours remaining, 203.535156 MB of memory in use. ENERGY: 21080 746.3874 2037.7712 2014.8525 127.5629 -205680.1700 17492.8772 129.2264 0.0000 34357.8475 -148773.6448 300.0556 -183131.4923 -148668.1192 300.2009 -160.4221 -126.2627 557287.2079 -17.2564 -17.4948 PRESSURE: 21120 114.392 158.766 58.8084 161.639 64.2299 67.4723 -118.52 157.327 32.6252 GPRESSURE: 21120 119.924 203.699 -41.1696 101.837 108.657 36.7819 -93.0452 92.5147 87.7549 PRESSAVG: 21120 163.991 -27.7427 224.413 -16.8563 -177.887 -164.29 55.0401 -56.8312 1.05096 GPRESSAVG: 21120 164.051 -26.48 214.651 -28.7543 -179.652 -160.589 57.7373 -53.5839 2.24731 TIMING: 21120 CPU: 64.0984, 0.00288903/step Wall: 64.0984, 0.00288904/step, 0.384306 hours remaining, 203.535156 MB of memory in use. ENERGY: 21120 731.4270 2074.6276 1988.3921 114.1240 -206083.2341 17851.9638 128.1412 0.0000 34371.3556 -148823.2028 300.1736 -183194.5584 -148725.4421 300.0497 70.4158 105.4454 556314.6167 -4.2816 -4.4512 PRESSURE: 21160 -1.0068 92.0337 182.367 101.152 355.073 237.849 19.4226 124.175 198.856 GPRESSURE: 21160 50.9805 86.9374 174.648 90.4755 396.036 261.134 20.5801 88.143 219.413 PRESSAVG: 21160 -29.0528 29.3917 176.436 42.0466 46.461 24.5639 7.11891 24.751 32.613 GPRESSAVG: 21160 -26.0246 35.5273 180.632 46.2147 42.924 31.4278 -1.75826 6.40215 34.9185 TIMING: 21160 CPU: 64.2141, 0.00289445/step Wall: 64.2141, 0.00289445/step, 0.384994 hours remaining, 203.535156 MB of memory in use. ENERGY: 21160 732.6173 2113.3095 2032.1780 112.9772 -206200.9359 17922.7305 125.6639 0.0000 34359.2246 -148802.2349 300.0677 -183161.4595 -148711.2850 300.3151 184.3073 222.1431 556275.3313 16.6737 17.2726 PRESSURE: 21200 -132.927 -3.28772 119.797 -27.8596 21.6149 161.519 69.1199 -104.731 -122.019 GPRESSURE: 21200 -153.665 88.4641 169.431 -116.795 118.994 165.447 93.5292 -35.312 -104.449 PRESSAVG: 21200 -30.3653 87.5607 240.032 84.3127 62.11 271.05 116.956 63.4613 89.6768 GPRESSAVG: 21200 -35.0355 83.9911 247.992 89.348 65.8822 266.862 119.812 66.8995 90.5687 TIMING: 21200 CPU: 64.3276, 0.00283788/step Wall: 64.3276, 0.00283788/step, 0.377438 hours remaining, 203.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21200 756.5073 2105.2960 2003.0932 116.1426 -205764.6758 17645.8642 118.2759 0.0000 34283.8352 -148735.6614 299.4093 -183019.4966 -148637.2377 300.1225 -77.7771 -46.3734 557373.9732 40.4738 40.4718 PRESSURE: 21240 -4.1708 -4.97889 -24.9226 -51.8428 92.5131 182.623 -32.0561 -70.9551 -152.718 GPRESSURE: 21240 86.246 42.3867 30.3088 -114.807 68.2736 200.856 -41.3189 -58.1081 -117.958 PRESSAVG: 21240 -51.5377 107.336 49.5917 76.3399 82.7775 188.163 29.1434 -94.1434 -39.8314 GPRESSAVG: 21240 -52.9513 108.751 44.7647 65.2369 84.8041 192.805 27.8092 -98.2994 -39.3638 TIMING: 21240 CPU: 64.443, 0.00288324/step Wall: 64.443, 0.00288324/step, 0.383439 hours remaining, 203.535156 MB of memory in use. ENERGY: 21240 755.2167 2065.9347 2028.4673 120.9910 -205730.0080 17683.8598 122.2391 0.0000 34285.1532 -148668.1462 299.4208 -182953.2994 -148571.7455 300.2412 -21.4586 12.1870 558331.2671 -2.8639 -2.5037 PRESSURE: 21280 256.994 69.7224 35.5446 5.88159 -13.8591 -84.9084 23.1036 -198.812 -29.3352 GPRESSURE: 21280 267.569 59.6909 49.0592 4.41032 -31.6056 -56.1462 13.8405 -204.672 68.1208 PRESSAVG: 21280 39.601 -6.64919 7.25061 -68.2861 -7.31106 5.05752 -4.76918 -172.932 -43.8857 GPRESSAVG: 21280 41.9381 -9.49707 2.78349 -61.5734 -12.5935 -4.66622 -0.741828 -168.222 -42.2556 TIMING: 21280 CPU: 64.5573, 0.0028571/step Wall: 64.5573, 0.00285711/step, 0.379931 hours remaining, 203.535156 MB of memory in use. ENERGY: 21280 720.6136 2102.5955 1989.4326 106.8116 -205635.4100 17755.3655 115.6770 0.0000 34271.9492 -148572.9650 299.3055 -182844.9142 -148475.5009 299.5996 71.2666 101.3613 558810.7536 -3.8652 -4.3037 PRESSURE: 21320 -24.5671 -120.107 -17.8462 -195.039 166.008 -83.9256 -40.1556 -72.3039 -114.629 GPRESSURE: 21320 30.5119 -19.7372 4.18298 -130.231 143.899 -131.668 -50.2944 -37.5509 -41.2362 PRESSAVG: 21320 70.4113 5.53683 19.1203 -69.8119 -76.6597 -33.3809 2.30991 -91.1464 -59.9873 GPRESSAVG: 21320 72.5021 6.53051 31.1236 -62.4586 -71.2357 -28.0368 -9.41613 -85.3922 -68.6552 TIMING: 21320 CPU: 64.6735, 0.00290485/step Wall: 64.6735, 0.00290485/step, 0.386249 hours remaining, 203.535156 MB of memory in use. ENERGY: 21320 744.5150 2074.4867 2032.4609 116.3276 -206079.2536 17901.8381 122.1393 0.0000 34559.6235 -148527.8626 301.8178 -183087.4861 -148425.7590 300.9775 8.9374 44.3917 557549.1061 -22.0786 -22.4629 PRESSURE: 21360 -7.73457 -111.457 16.5048 -171.995 -440.448 -60.3738 -44.0978 -0.938395 -251.464 GPRESSURE: 21360 -28.0591 -76.3014 -51.2321 -113.103 -337.526 -129.705 -110.523 -30.3215 -227.257 PRESSAVG: 21360 68.4503 -60.6282 13.4807 -127.318 52.5977 -130.579 -31.9648 -81.3417 -21.4417 GPRESSAVG: 21360 67.3641 -56.7782 8.67434 -128.832 49.5885 -136.284 -25.8193 -81.14 -17.5367 TIMING: 21360 CPU: 64.7886, 0.00287924/step Wall: 64.7886, 0.00287924/step, 0.382811 hours remaining, 203.535156 MB of memory in use. ENERGY: 21360 765.6240 2110.0592 2027.2062 125.6505 -205692.0577 17580.4676 122.2170 0.0000 34382.1513 -148578.6820 300.2679 -182960.8333 -148476.7618 301.1820 -233.2155 -197.6141 559081.3349 33.2021 33.1386 PRESSURE: 21400 -309.246 -51.0392 -23.5924 -77.2159 -253.16 4.07213 -96.8432 128.936 -156.001 GPRESSURE: 21400 -308.3 -117.33 -74.39 -108.429 -163.444 -23.3415 -62.026 99.394 -139.758 PRESSAVG: 21400 -23.5392 -128.36 19.7654 -173.199 83.2176 -122.288 -49.9695 -21.0679 38.0848 GPRESSAVG: 21400 -22.4974 -121.749 9.95288 -173.826 85.9192 -123.061 -37.6165 -19.3613 33.8634 TIMING: 21400 CPU: 64.9029, 0.00285706/step Wall: 64.9029, 0.00285706/step, 0.37983 hours remaining, 203.535156 MB of memory in use. ENERGY: 21400 713.8805 2094.9511 1995.0355 113.4722 -205632.5788 17640.2534 122.3812 0.0000 34320.9986 -148631.6063 299.7338 -182952.6049 -148523.4558 299.9749 -239.4693 -203.8340 560249.5165 32.5877 32.4284 PRESSURE: 21440 -242.091 -5.68789 -56.0527 38.2234 39.1164 -77.2842 -64.0418 -8.9559 -351.129 GPRESSURE: 21440 -228.616 -16.2976 36.5434 19.3477 92.4999 -42.8768 -71.1366 57.0149 -324.979 PRESSAVG: 21440 -111.404 -20.6145 -12.1467 -7.82324 -45.6616 -56.7858 -63.5569 38.5081 -2.05913 GPRESSAVG: 21440 -114.833 -36.9378 0.718309 -9.45376 -50.0743 -56.8278 -76.283 39.5431 4.60501 TIMING: 21440 CPU: 65.0183, 0.00288535/step Wall: 65.0183, 0.00288536/step, 0.38356 hours remaining, 203.535156 MB of memory in use. ENERGY: 21440 712.0504 2047.6980 1996.1906 114.5563 -205784.6113 17614.2133 118.8870 0.0000 34586.5672 -148594.4484 302.0531 -183181.0156 -148492.1133 300.6908 -184.7013 -153.6981 559469.7942 -53.0415 -53.4340 PRESSURE: 21480 9.46558 60.9658 253.58 112.87 23.5576 -175.215 248.716 -188.536 34.3213 GPRESSURE: 21480 64.1941 23.1448 136.569 92.9446 43.9395 -233.328 311.464 -141.093 64.0308 PRESSAVG: 21480 -59.0478 -0.861069 38.8943 54.9154 163.78 -101.996 49.5216 -74.9815 -90.408 GPRESSAVG: 21480 -57.9442 5.06266 34.0323 59.2409 167.023 -108.51 56.6807 -73.3356 -95.4319 TIMING: 21480 CPU: 65.134, 0.00289171/step Wall: 65.134, 0.00289171/step, 0.384372 hours remaining, 203.535156 MB of memory in use. ENERGY: 21480 732.5541 2125.2870 1998.2244 105.4513 -205922.9229 17887.3125 113.9736 0.0000 34375.0100 -148585.1101 300.2055 -182960.1201 -148490.4000 300.7272 22.4482 57.3881 559134.9567 4.7749 4.5490 PRESSURE: 21520 -181.345 66.7494 -214.924 95.5957 -107.787 24.2117 -129.924 -35.1088 -73.7571 GPRESSURE: 21520 -132.296 -2.94766 -188.67 91.249 -92.5952 -17.2653 -47.672 -26.8334 -25.3615 PRESSAVG: 21520 77.7164 17.8244 10.5071 55.4138 12.3233 -29.5875 35.0271 -72.9457 -3.81601 GPRESSAVG: 21520 78.4137 15.5306 10.5644 48.1827 10.0867 -23.0373 41.4343 -76.8576 -1.92358 TIMING: 21520 CPU: 65.2491, 0.00287671/step Wall: 65.2491, 0.00287671/step, 0.382347 hours remaining, 203.535156 MB of memory in use. ENERGY: 21520 741.1957 2105.2033 2015.3721 127.1049 -205594.5668 17560.9341 113.1338 0.0000 34301.0277 -148630.5952 299.5594 -182931.6229 -148541.1957 300.6786 -120.9632 -83.4175 558297.6632 28.7412 28.8589 PRESSURE: 21560 -213.639 77.446 -111.264 131.01 -35.4239 98.6302 -49.6618 31.7735 -190.058 GPRESSURE: 21560 -223.221 79.1893 -97.0969 47.0878 28.292 93.4693 -135.83 -4.62386 -151.243 PRESSAVG: 21560 -29.3172 125.661 -110.932 158.299 36.4959 114.924 -30.9905 51.1217 -44.1344 GPRESSAVG: 21560 -30.644 130.053 -114.302 160.605 43.0581 119.669 -41.4027 47.0338 -49.8429 TIMING: 21560 CPU: 65.3642, 0.00287942/step Wall: 65.3642, 0.00287942/step, 0.382675 hours remaining, 203.535156 MB of memory in use. ENERGY: 21560 717.3834 2106.1624 2012.5263 113.4804 -205530.6143 17543.3886 112.0896 0.0000 34326.3320 -148599.2515 299.7804 -182925.5835 -148497.3051 300.7036 -146.3736 -115.3907 558518.6229 -12.3185 -12.4763 PRESSURE: 21600 74.4186 -271.56 -43.1785 -150.484 -242.009 -67.6369 16.5207 -147.318 -202.136 GPRESSURE: 21600 75.1137 -321.44 50.6432 -190.278 -165.839 -51.6977 -31.17 -163.364 -177.937 PRESSAVG: 21600 64.0888 -135.629 -32.8612 -41.2626 22.0979 50.4738 40.0611 -19.5595 -36.8163 GPRESSAVG: 21600 61.6625 -145.28 -32.3929 -37.6457 15.6467 48.6212 50.7905 -12.3553 -30.4888 TIMING: 21600 CPU: 65.4794, 0.00287857/step Wall: 65.4794, 0.00287857/step, 0.38253 hours remaining, 203.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 21600 793.1821 2093.0611 1984.8105 108.8549 -205492.4523 17580.3593 113.2856 0.0000 34301.7176 -148517.1812 299.5654 -182818.8988 -148417.3463 300.3167 -123.2421 -89.5539 557827.4952 16.4568 15.6068 PRESSURE: 21640 15.5208 12.3268 78.9643 126.646 59.7863 44.0779 100.365 -16.056 65.4213 GPRESSURE: 21640 111.882 15.7823 61.3621 90.4335 66.5679 -7.40175 16.8106 -18.2907 61.7604 PRESSAVG: 21640 48.344 -141.2 -24.5409 -17.1588 -23.5318 88.1134 18.0912 -0.982329 -32.5145 GPRESSAVG: 21640 50.5968 -136.305 -14.7259 -19.7925 -22.6781 88.8933 12.5687 -10.2987 -33.2504 TIMING: 21640 CPU: 65.594, 0.00286672/step Wall: 65.594, 0.00286672/step, 0.380924 hours remaining, 203.546875 MB of memory in use. ENERGY: 21640 730.6348 2077.2393 2002.1942 106.0268 -205866.7503 17767.7677 124.1125 0.0000 34496.1425 -148562.6324 301.2634 -183058.7749 -148466.8860 301.4206 46.9094 80.0702 556854.2876 -2.5674 -1.7772 PRESSURE: 21680 472.688 -89.0827 86.8265 9.84881 314.459 107.938 49.4365 85.9239 334.7 GPRESSURE: 21680 494.248 -97.0803 141.007 -36.4672 341.435 175.141 67.8887 65.5662 375.519 PRESSAVG: 21680 83.6418 -107.061 162.275 6.66352 -69.7235 39.9109 143.176 12.3349 80.1846 GPRESSAVG: 21680 82.9034 -105.686 152.504 0.335582 -70.1601 49.4322 133.852 12.9756 81.0455 TIMING: 21680 CPU: 65.7088, 0.00286771/step Wall: 65.7088, 0.00286771/step, 0.381023 hours remaining, 203.546875 MB of memory in use. ENERGY: 21680 702.1251 2079.4885 2000.6249 129.4376 -206221.0120 18267.3723 125.8270 0.0000 34366.0910 -148550.0457 300.1276 -182916.1367 -148454.7157 299.6844 373.9491 403.7337 555590.4752 31.3676 31.2629 PRESSURE: 21720 -110.11 23.6995 -191.136 20.2523 -234.171 -38.6264 -152.989 -84.9032 -54.9613 GPRESSURE: 21720 -39.8575 72.5797 -204.342 8.99571 -221.51 -67.1435 -146.263 -52.0951 -40.151 PRESSAVG: 21720 44.4601 -37.053 16.2083 9.95432 -130.868 41.7443 11.9508 15.648 121.346 GPRESSAVG: 21720 45.217 -44.4925 27.5885 12.6068 -131.742 35.6619 4.50001 22.9162 121.417 TIMING: 21720 CPU: 65.8249, 0.00290358/step Wall: 65.8249, 0.00290358/step, 0.385757 hours remaining, 203.546875 MB of memory in use. ENERGY: 21720 729.9817 2097.3515 1995.7003 129.4838 -205694.2880 17586.7499 118.2834 0.0000 34536.4156 -148500.3219 301.6151 -183036.7375 -148398.5234 301.0868 -133.0806 -100.5063 556278.8369 11.6458 11.6306 PRESSURE: 21760 -59.0112 153.569 -75.9226 120.52 -276.763 128.385 6.46617 16.971 -101.48 GPRESSURE: 21760 -52.7966 200.591 -183.075 44.9165 -312.332 60.7635 4.18906 5.01964 34.4029 PRESSAVG: 21760 1.64844 76.7274 -198.728 52.6335 -42.6973 -64.018 -124.765 -143.151 -87.7671 GPRESSAVG: 21760 6.80918 89.2316 -212.945 43.7081 -46.0921 -59.3232 -108.391 -144.278 -89.5747 TIMING: 21760 CPU: 65.9401, 0.00288071/step Wall: 65.9401, 0.00288071/step, 0.382686 hours remaining, 203.546875 MB of memory in use. ENERGY: 21760 698.7236 2090.5829 1995.9711 114.2740 -205481.7574 17400.1110 114.1226 0.0000 34535.9313 -148532.0408 301.6109 -183067.9721 -148440.2220 301.2507 -145.7515 -110.2419 556656.4348 -42.9386 -42.9525 PRESSURE: 21800 -209.826 122.433 2.45646 130.147 -11.532 77.5389 47.07 -75.4195 -180.039 GPRESSURE: 21800 -192.702 125.468 20.3529 87.0388 8.89205 16.5033 28.049 -28.9376 -105.197 PRESSAVG: 21800 36.9358 88.3322 -154.194 70.4899 98.6113 97.6326 -91.5911 -25.1215 -160.037 GPRESSAVG: 21800 32.3873 81.3761 -152.06 79.6152 102.977 94.4044 -94.5236 -22.9063 -160.182 TIMING: 21800 CPU: 66.055, 0.00287193/step Wall: 66.055, 0.00287193/step, 0.381487 hours remaining, 203.546875 MB of memory in use. ENERGY: 21800 733.4439 2047.8363 1989.3759 113.4096 -205491.6796 17619.3756 121.2546 0.0000 34180.4282 -148686.5555 298.5062 -182866.9837 -148590.0469 300.5594 -133.7989 -96.3355 557493.4729 -8.1633 -8.2725 PRESSURE: 21840 349.402 -13.0113 43.8204 -29.1826 399.916 11.7317 91.8401 -124.967 266.41 GPRESSURE: 21840 364.876 -27.6562 25.6532 -105.373 372.405 48.1786 123.208 -179.253 374.518 PRESSAVG: 21840 -31.3434 5.17943 -33.3197 13.9775 141.916 58.5408 19.4802 -94.8316 -56.5524 GPRESSAVG: 21840 -34.4978 4.54701 -37.3218 7.28067 140.801 60.4391 32.8426 -101.095 -54.6647 TIMING: 21840 CPU: 66.1706, 0.00289098/step Wall: 66.1706, 0.00289098/step, 0.383986 hours remaining, 203.546875 MB of memory in use. ENERGY: 21840 747.1814 2114.4243 2017.3576 109.6921 -206064.4502 18071.2763 122.3425 0.0000 34209.2272 -148672.9488 298.7577 -182882.1760 -148586.2450 299.1424 338.5762 370.5995 555128.4882 18.0068 17.2127 PRESSURE: 21880 7.01546 64.0329 39.6058 24.1604 -66.2672 -54.2049 79.4732 -62.7155 -286.359 GPRESSURE: 21880 9.76977 48.2925 42.2273 -9.44117 21.5514 -83.5743 164.559 -89.6747 -270.367 PRESSAVG: 21880 71.7532 32.4608 -3.86934 -4.40173 70.803 -56.9771 38.1981 -132.055 -27.2335 GPRESSAVG: 21880 71.4205 34.5859 -1.00195 -2.09778 68.4185 -60.8491 27.5642 -128.839 -25.9661 TIMING: 21880 CPU: 66.2861, 0.00288664/step Wall: 66.2861, 0.00288664/step, 0.383378 hours remaining, 203.546875 MB of memory in use. ENERGY: 21880 729.0930 2049.4770 2027.7976 132.5814 -205722.0000 17402.8995 123.7514 0.0000 34570.8712 -148685.5289 301.9160 -183256.4001 -148590.6024 300.0661 -115.2036 -79.6820 555865.6351 38.4409 37.9576 PRESSURE: 21920 -200.44 -48.0241 227.751 -97.7141 134.554 -68.6957 227.353 -44.1211 -155.903 GPRESSURE: 21920 -205.191 -29.3227 223.014 -69.2644 178.628 -105.014 131.348 -17.4465 -100.639 PRESSAVG: 21920 -29.094 24.1714 123.443 -13.3879 140.883 -142.158 142.468 -123.105 -107.389 GPRESSAVG: 21920 -24.0099 32.2693 135.55 -10.3512 145.736 -145.128 132.208 -126.308 -116.545 TIMING: 21920 CPU: 66.4019, 0.00289514/step Wall: 66.4019, 0.00289514/step, 0.384475 hours remaining, 203.546875 MB of memory in use. ENERGY: 21920 707.8154 2051.5940 2002.3686 122.3243 -205571.4838 17588.6454 119.5021 0.0000 34288.8557 -148690.3783 299.4531 -182979.2340 -148589.6737 299.8983 -73.9298 -42.4008 556391.5154 1.4670 1.7270 PRESSURE: 21960 25.9272 72.1772 95.1245 -52.5498 -140.461 -18.0296 41.6401 -46.3007 -57.5695 GPRESSURE: 21960 81.6963 42.0225 4.05627 -25.3591 -151.851 -31.212 -33.7231 -76.2938 -5.7605 PRESSAVG: 21960 -64.559 125.19 25.8325 35.2356 60.2905 39.5174 4.14979 33.7296 18.64 GPRESSAVG: 21960 -64.6993 115.372 18.9647 38.3262 54.2105 33.8745 11.9165 41.9191 24.0577 TIMING: 21960 CPU: 66.5172, 0.00288322/step Wall: 66.5172, 0.00288323/step, 0.38286 hours remaining, 203.546875 MB of memory in use. ENERGY: 21960 755.7112 2072.7409 1995.1707 110.2587 -205509.3680 17653.5331 111.8598 0.0000 34183.0854 -148627.0084 298.5294 -182810.0937 -148525.8743 299.1906 -57.3676 -25.3050 557261.7318 4.7905 4.5230 WRITING COORDINATES TO DCD FILE Equilibration.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 -474.389 80.2271 312.326 -67.0437 -243.94 265.567 178.168 197.122 -145.485 GPRESSURE: 22000 -403.246 80.9097 216.711 99.2425 -280.562 352.601 231.086 128.142 -91.5399 PRESSAVG: 22000 -83.9488 87.2202 123.177 -51.8357 -1.45144 25.0808 10.6831 -16.2948 80.8793 GPRESSAVG: 22000 -79.8706 93.0367 119.976 -65.2077 -7.15243 36.252 12.0615 -25.9581 82.3389 TIMING: 22000 CPU: 66.7005, 0.00458044/step Wall: 66.7005, 0.00458044/step, 0.608181 hours remaining, 203.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22000 754.4217 2094.2852 2026.1461 123.9621 -205604.8416 17467.8592 118.3676 0.0000 34355.7021 -148664.0975 300.0369 -183019.7997 -148571.8155 299.9602 -287.9380 -258.4496 558107.4090 -1.5070 -1.5614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 PRESSURE: 22040 -54.8953 29.6162 -52.4236 -0.723004 -164.263 -55.7963 -122.018 -119.289 178.223 GPRESSURE: 22040 16.693 22.8284 41.4515 -96.4318 -162.769 17.6363 -159.547 -101.833 207.045 PRESSAVG: 22040 25.5732 148.977 90.3427 47.7842 -177.525 -26.8089 2.27805 -110.882 100.333 GPRESSAVG: 22040 25.7364 143.784 86.3911 62.5632 -169.339 -21.2711 7.05178 -119.521 92.1026 TIMING: 22040 CPU: 66.8182, 0.00294402/step Wall: 66.8182, 0.00294402/step, 0.390867 hours remaining, 203.550781 MB of memory in use. ENERGY: 22040 699.1419 2084.3739 2008.0254 119.7515 -206039.8868 17804.0248 122.7177 0.0000 34562.2455 -148639.6061 301.8407 -183201.8515 -148539.2629 300.3864 -13.6453 20.3228 558045.7309 -17.2063 -17.1668 PRESSURE: 22080 184.594 -22.0106 -19.5676 9.57032 194.33 -223.394 12.5149 -176.741 440.356 GPRESSURE: 22080 262.189 -32.6218 39.483 -46.8453 222.429 -149.463 -28.8517 -205.581 438.668 PRESSAVG: 22080 81.2924 -69.1677 37.3735 -54.8107 -85.3696 84.4882 14.0085 76.5597 162.531 GPRESSAVG: 22080 78.6256 -74.6987 40.9868 -55.1086 -84.5734 83.3217 2.81871 80.9991 163.561 TIMING: 22080 CPU: 66.9338, 0.00289069/step Wall: 66.9338, 0.00289069/step, 0.383755 hours remaining, 203.550781 MB of memory in use. ENERGY: 22080 727.6201 2112.4571 2003.2410 116.3674 -206185.4189 18138.8459 117.2474 0.0000 34411.5040 -148558.1360 300.5242 -182969.6400 -148468.5103 300.7257 273.0935 307.7623 556361.8052 52.8180 52.5376 PRESSURE: 22120 -38.855 -18.1133 -257.892 89.0647 180.237 -122.177 -150.397 -18.6081 252.833 GPRESSURE: 22120 6.91875 12.0377 -184.163 94.9148 216.444 -61.2285 -303.998 -12.2205 291.657 PRESSAVG: 22120 23.7286 -66.2378 -204.032 -5.40933 -71.9718 -185.933 -127.324 -107.709 143.299 GPRESSAVG: 22120 25.006 -59.3093 -205.841 -4.13205 -77.1515 -189.46 -117.405 -107.678 147.565 TIMING: 22120 CPU: 67.0504, 0.00291485/step Wall: 67.0504, 0.00291485/step, 0.38693 hours remaining, 203.550781 MB of memory in use. ENERGY: 22120 684.2618 2042.0297 2001.5963 109.6516 -205863.9862 17901.1757 123.4246 0.0000 34418.2188 -148583.6277 300.5829 -183001.8465 -148484.4052 300.3113 131.4048 171.6735 556729.8679 31.6853 31.8065 PRESSURE: 22160 9.29939 -130.102 -124.593 -56.1195 -28.5341 -276.706 33.0038 -195.35 12.6397 GPRESSURE: 22160 2.42312 -142.484 -96.7202 -54.5953 15.3999 -175.771 39.859 -244.281 68.4685 PRESSAVG: 22160 -101.188 0.488572 -173.133 89.5406 54.4264 -60.8293 -39.6422 44.0343 69.7997 GPRESSAVG: 22160 -104.673 2.74531 -175.167 75.6597 59.1887 -59.1221 -43.1218 40.8831 67.64 TIMING: 22160 CPU: 67.1672, 0.00291896/step Wall: 67.1672, 0.00291896/step, 0.387443 hours remaining, 203.550781 MB of memory in use. ENERGY: 22160 703.9888 2026.2997 1986.7211 113.8463 -205835.8240 17808.2010 124.3906 0.0000 34476.8259 -148595.5506 301.0947 -183072.3765 -148494.4249 301.0115 -2.1983 28.7639 556275.7659 7.6792 7.3852 PRESSURE: 22200 14.8931 60.5436 -46.4439 120.158 314.655 -116.201 85.9576 -129.488 -61.5928 GPRESSURE: 22200 85.1947 25.0136 48.9831 164.058 313.762 -79.8866 -26.5186 -170.591 -45.0245 PRESSAVG: 22200 24.4931 0.161379 -120.488 63.9938 122.692 -113.789 20.6474 -83.0474 -75.0696 GPRESSAVG: 22200 20.5326 -0.23932 -115.065 74.1473 124.824 -121.998 16.6238 -72.917 -73.2265 TIMING: 22200 CPU: 67.2851, 0.00294876/step Wall: 67.2851, 0.00294876/step, 0.391367 hours remaining, 203.550781 MB of memory in use. ENERGY: 22200 736.3643 2067.5573 1987.0322 119.7875 -206117.1697 18079.2170 118.9490 0.0000 34416.8668 -148591.3955 300.5711 -183008.2623 -148504.9484 301.1162 89.3185 117.9774 556629.1257 24.0385 24.0433 PRESSURE: 22240 -142.255 208.082 -154.67 312.196 55.7903 -44.999 -51.0652 -123.556 67.2217 GPRESSURE: 22240 -122.593 291.923 -178.447 188.753 113.447 -59.7947 23.8034 -127.973 89.9179 PRESSAVG: 22240 -41.5195 43.2282 -13.4778 123.876 90.9465 -59.0544 104.876 -115.917 -14.59 GPRESSAVG: 22240 -35.5677 35.6553 -2.98718 125.933 85.802 -51.3291 104.506 -120.38 -16.1655 TIMING: 22240 CPU: 67.4008, 0.00289029/step Wall: 67.4008, 0.00289028/step, 0.383573 hours remaining, 203.550781 MB of memory in use. ENERGY: 22240 750.0393 2093.4873 2006.1653 107.1443 -206062.2133 17848.9043 126.1240 0.0000 34547.4733 -148582.8755 301.7117 -183130.3488 -148489.9369 300.9432 -6.4142 26.9241 557749.8655 11.6123 11.3563 PRESSURE: 22280 326.439 66.6812 -119.852 176.016 201.169 -46.9524 -82.8444 -36.3932 213.408 GPRESSURE: 22280 350.663 33.3764 -98.5429 175.936 221.591 2.01815 -151.114 -136.199 270.375 PRESSAVG: 22280 -29.7542 -48.543 -50.958 69.7349 -82.5554 -16.9017 18.5896 -61.3911 46.1892 GPRESSAVG: 22280 -39.1774 -35.4761 -57.8662 69.6831 -83.0562 -17.1039 17.3189 -67.9079 54.868 TIMING: 22280 CPU: 67.5164, 0.00289177/step Wall: 67.5164, 0.00289177/step, 0.383738 hours remaining, 203.550781 MB of memory in use. ENERGY: 22280 702.4479 2075.2679 1996.7669 107.5005 -206060.7415 18087.5355 118.8466 0.0000 34405.7224 -148566.6538 300.4737 -182972.3762 -148464.8013 300.1226 247.0054 280.8762 556775.7577 -22.0402 -22.4552 PRESSURE: 22320 231.905 54.8252 164.815 153.089 114.856 2.13867 111.328 88.7065 114.633 GPRESSURE: 22320 229.729 37.042 121.599 94.0693 189.551 -29.7404 143.923 164.959 157.111 PRESSAVG: 22320 139.796 112.187 28.3581 218.191 90.0324 -12.4658 14.3053 54.8809 -98.3981 GPRESSAVG: 22320 142.156 104.136 39.6063 207.946 92.0239 -14.6516 15.8067 63.7023 -102.872 TIMING: 22320 CPU: 67.6326, 0.00290351/step Wall: 67.6326, 0.00290351/step, 0.385264 hours remaining, 203.550781 MB of memory in use. ENERGY: 22320 724.3912 2028.0326 1967.6609 123.4936 -205618.3081 17876.8968 110.9139 0.0000 34317.7533 -148469.1658 299.7055 -182786.9191 -148372.9867 300.6132 153.7980 192.1303 556597.9516 43.8101 43.7693 PRESSURE: 22360 -146.709 80.1657 246.64 38.2066 -101.027 43.2042 145.482 27.5592 -45.0667 GPRESSURE: 22360 -106.17 51.3119 295.421 27.6551 -60.9928 -10.5809 86.2027 91.5908 -26.423 PRESSAVG: 22360 48.5562 109.659 210.851 129.878 -20.9609 47.6722 124.228 89.767 -34.7008 GPRESSAVG: 22360 51.7865 106.924 191.91 135.825 -14.32 57.8744 135.548 81.2216 -44.9582 TIMING: 22360 CPU: 67.7481, 0.00288732/step Wall: 67.7481, 0.00288732/step, 0.383084 hours remaining, 203.550781 MB of memory in use. ENERGY: 22360 715.0586 2023.3468 2001.7022 116.5537 -205605.8179 17653.2464 119.7805 0.0000 34477.0318 -148499.0979 301.0965 -182976.1297 -148400.6470 301.4282 -97.6011 -64.5286 556951.7578 -2.3685 -2.4973 PRESSURE: 22400 201.425 172.579 113.928 48.5921 147.437 142.22 71.4417 22.613 58.9159 GPRESSURE: 22400 223.397 263.806 114.653 -34.845 204.61 134.893 124.86 102.413 72.6553 PRESSAVG: 22400 23.2529 93.3818 233.369 1.68318 -95.1311 144.02 161.238 80.9006 9.51502 GPRESSAVG: 22400 18.4746 93.9396 239.948 0.215368 -94.6115 136.892 158.064 83.4251 13.5477 TIMING: 22400 CPU: 67.8645, 0.00291131/step Wall: 67.8645, 0.00291131/step, 0.386234 hours remaining, 203.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22400 735.5903 1993.2778 1988.4447 116.8464 -205921.9787 17961.1705 121.9577 0.0000 34493.4581 -148511.2333 301.2399 -183004.6914 -148408.9210 301.9036 135.9260 166.8874 556846.7858 -20.7877 -20.8631 PRESSURE: 22440 -287.371 193.321 -68.8155 70.7617 -116.988 295.324 -106.87 67.189 7.849 GPRESSURE: 22440 -288.432 177.994 -68.1129 26.3587 -91.5504 266.279 -131.567 11.4075 76.2198 PRESSAVG: 22440 -47.2084 64.3922 -12.624 -65.7355 -51.9756 119.121 -34.5239 -55.0704 71.603 GPRESSAVG: 22440 -43.4242 59.6394 -7.22999 -62.274 -59.0283 115.96 -36.4514 -52.8274 74.6261 TIMING: 22440 CPU: 67.9805, 0.00289858/step Wall: 67.9805, 0.00289858/step, 0.384513 hours remaining, 203.550781 MB of memory in use. ENERGY: 22440 716.7912 2083.2262 1993.2463 119.3914 -205543.0788 17505.8299 115.7625 0.0000 34395.6180 -148613.2134 300.3855 -183008.8314 -148511.0475 300.7902 -132.1699 -101.2543 556969.4537 -9.1937 -9.2754 PRESSURE: 22480 130.743 79.2582 204.036 -1.10622 -150.604 68.7437 50.985 -182.907 214.571 GPRESSURE: 22480 167.982 -18.4555 188.212 44.5685 -139.506 -6.77967 -6.19881 -153.39 259.086 PRESSAVG: 22480 134.06 112.889 215.491 10.0008 -173.677 286.791 120.005 19.6803 128.56 GPRESSAVG: 22480 134.365 120.949 213.592 8.75724 -176.434 289.443 114.313 12.5575 132.891 TIMING: 22480 CPU: 68.096, 0.00288856/step Wall: 68.096, 0.00288856/step, 0.383151 hours remaining, 203.550781 MB of memory in use. ENERGY: 22480 741.3218 2111.5535 2002.6001 119.0062 -205661.3589 17632.4654 121.0185 0.0000 34375.4911 -148557.9023 300.2097 -182933.3933 -148461.9027 300.6270 64.9033 95.8543 556610.3253 29.6477 30.2740 PRESSURE: 22520 -261.08 -70.2408 124.262 -118.645 -114.17 231.903 -19.4181 50.8946 261.994 GPRESSURE: 22520 -226.685 -71.9353 204.721 -94.3165 -106.454 243.846 -27.5504 72.7687 320.824 PRESSAVG: 22520 -40.4534 43.2092 152.72 -13.1744 -162.091 182.324 -13.0758 -45.0197 305.412 GPRESSAVG: 22520 -42.8811 35.1539 150.031 -16.125 -157.434 171.295 -3.47127 -31.9325 303.128 TIMING: 22520 CPU: 68.212, 0.0029001/step Wall: 68.212, 0.0029001/step, 0.384649 hours remaining, 203.550781 MB of memory in use. ENERGY: 22520 716.8075 2162.7348 1976.5469 112.2423 -205336.0995 17482.5177 115.5793 0.0000 34184.7310 -148584.9399 298.5438 -182769.6709 -148488.4080 300.0656 -37.7518 -4.1053 557567.2662 34.2893 34.2710 PRESSURE: 22560 -88.8157 -103.036 439.946 -78.9619 -89.0699 93.2766 271.372 58.187 -120.369 GPRESSURE: 22560 -46.3727 -64.3195 487.653 -100.714 -5.96425 21.3064 196.548 47.3288 -150.608 PRESSAVG: 22560 -47.6088 55.9621 240.977 44.4989 -8.36499 96.7231 83.4469 -13.5547 82.8233 GPRESSAVG: 22560 -45.9815 71.8749 249.879 47.3292 -8.51179 102.128 65.9588 -16.2268 81.4419 TIMING: 22560 CPU: 68.3287, 0.00291703/step Wall: 68.3287, 0.00291703/step, 0.386863 hours remaining, 203.550781 MB of memory in use. ENERGY: 22560 731.7957 2049.4949 1983.8779 113.0007 -205361.3434 17505.9413 114.9770 0.0000 34245.8284 -148616.4274 299.0773 -182862.2558 -148521.6660 299.3393 -99.4183 -67.6483 558537.2233 8.9499 8.9829 PRESSURE: 22600 -56.7113 -6.96764 12.5359 47.1447 -210.716 14.4863 -39.1691 9.48415 186.583 GPRESSURE: 22600 22.268 -100.343 64.5182 134.625 -219.173 85.658 -93.658 38.966 205.811 PRESSAVG: 22600 16.6654 86.3222 164.114 133.776 -199.546 22.6249 46.9757 4.92732 85.7327 GPRESSAVG: 22600 21.4555 76.2127 155.267 129.043 -198.958 24.4887 55.2522 9.8826 79.4891 TIMING: 22600 CPU: 68.4441, 0.00288472/step Wall: 68.4441, 0.00288473/step, 0.382547 hours remaining, 203.550781 MB of memory in use. ENERGY: 22600 742.5663 2094.1272 1998.3674 115.8059 -205780.7578 17655.1336 115.6306 0.0000 34501.1769 -148557.9499 301.3074 -183059.1268 -148464.8973 300.4125 -26.9482 2.9687 557054.8803 -32.3828 -32.6710 PRESSURE: 22640 89.8444 -9.01806 -237.758 61.0636 -232.754 -2.19371 -75.9115 48.7055 181.323 GPRESSURE: 22640 97.7309 -59.9939 -235.09 99.8125 -204.613 -122.266 -81.0928 1.7715 239.543 PRESSAVG: 22640 51.9399 -31.0791 -106.625 34.1353 -46.5086 -78.2354 -35.7897 -42.4137 55.7069 GPRESSAVG: 22640 47.6039 -39.3082 -101.623 43.829 -52.894 -81.0063 -35.0827 -49.2688 65.8173 TIMING: 22640 CPU: 68.5598, 0.00289421/step Wall: 68.5598, 0.00289421/step, 0.383773 hours remaining, 203.550781 MB of memory in use. ENERGY: 22640 736.1397 2039.7909 1995.1289 129.7107 -205717.9730 17700.5478 115.3654 0.0000 34417.7655 -148583.5240 300.5789 -183001.2895 -148482.1073 300.8126 12.8044 44.2203 557443.0861 20.3794 20.1757 PRESSURE: 22680 -93.119 -96.5459 -142.852 -50.0833 -173.833 -180.51 63.9479 -141.419 -232.565 GPRESSURE: 22680 -0.468038 -57.6761 -166.176 -47.2567 -145.191 -193.543 81.6018 -113.102 -251.945 PRESSAVG: 22680 50.3164 51.9693 -202.321 105.205 -17.1836 -82.3992 -6.65883 -30.8713 -28.6741 GPRESSAVG: 22680 51.7298 58.9418 -201.125 94.2905 -11.9424 -81.8181 -9.29956 -25.6893 -34.7624 TIMING: 22680 CPU: 68.6745, 0.00286682/step Wall: 68.6745, 0.00286682/step, 0.380109 hours remaining, 203.550781 MB of memory in use. ENERGY: 22680 740.7968 2017.7719 1987.5002 116.9611 -205390.0300 17413.2630 122.3289 0.0000 34435.0167 -148556.3913 300.7296 -182991.4080 -148457.8777 299.6479 -166.5058 -132.5349 557522.3190 1.4862 1.6750 PRESSURE: 22720 -35.7391 153.183 59.9752 231.219 -267.313 -217.897 228.823 -163.799 -411.661 GPRESSURE: 22720 -4.41265 139.062 2.5385 226.977 -242.203 -212.258 264.962 -156.096 -381.327 PRESSAVG: 22720 48.6257 -141.137 -190.643 -76.4535 -103.349 -186.486 8.2276 -163.34 -100.778 GPRESSAVG: 22720 46.007 -131.178 -190.506 -73.166 -106.289 -181.901 10.5569 -168.397 -97.3571 TIMING: 22720 CPU: 68.7897, 0.00288067/step Wall: 68.7897, 0.00288067/step, 0.381913 hours remaining, 203.550781 MB of memory in use. ENERGY: 22720 759.0187 2084.9509 1982.2863 120.6272 -205557.7320 17449.3226 126.0051 0.0000 34484.4868 -148551.0344 301.1616 -183035.5212 -148454.2912 301.7277 -238.2379 -209.3144 556618.7661 -51.8338 -52.5463 PRESSURE: 22760 103.286 -226.934 -6.41595 -162.326 12.323 -240.702 31.7283 -123.32 70.398 GPRESSURE: 22760 151.235 -225.222 -45.8998 -102.979 9.08952 -236.278 91.3925 -164.016 114.417 PRESSAVG: 22760 -20.2069 98.0944 -89.4553 175.497 -14.2247 -218.852 1.87992 -124.933 24.137 GPRESSAVG: 22760 -20.0074 88.597 -88.2077 175.186 -13.0887 -222.093 3.95361 -120.92 21.9978 TIMING: 22760 CPU: 68.9045, 0.00286801/step Wall: 68.9045, 0.00286801/step, 0.380202 hours remaining, 203.550781 MB of memory in use. ENERGY: 22760 686.8937 2011.4038 2016.2037 109.8155 -205735.0264 17765.3866 131.4412 0.0000 34344.1417 -148669.7402 299.9359 -183013.8819 -148574.5355 301.8477 62.0022 91.5807 556800.6414 -3.4315 -3.6995 PRESSURE: 22800 85.7793 -151.613 -58.8077 -155.542 215.894 -96.6417 -111.709 28.4971 3.58759 GPRESSURE: 22800 68.3396 -97.4068 -120.433 -171.606 245.216 -61.5085 -98.4266 76.3034 84.6878 PRESSAVG: 22800 14.5833 -122.641 -16.5462 -95.14 -5.26107 -181.267 -24.7571 -49.5592 24.5645 GPRESSAVG: 22800 16.0351 -120.783 -29.649 -92.728 -5.73389 -171.725 -18.47 -59.4918 23.2805 TIMING: 22800 CPU: 69.0193, 0.00287212/step Wall: 69.0193, 0.00287212/step, 0.380716 hours remaining, 203.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 22800 764.5038 1989.1440 1992.2610 127.2089 -206395.4736 18185.7976 125.5805 0.0000 34544.3470 -148666.6308 301.6844 -183210.9778 -148566.0491 301.1909 101.7537 132.7477 556064.3597 11.2956 11.1939 PRESSURE: 22840 91.7305 39.903 83.921 14.8905 336.958 -228.41 -39.5522 -267.148 258.333 GPRESSURE: 22840 181.934 36.6163 43.1286 63.4388 387.698 -212.518 -38.0414 -274.063 207.438 PRESSAVG: 22840 14.0683 -12.0118 -47.5822 -25.1888 101.065 -28.107 -134.56 12.6842 11.6181 GPRESSAVG: 22840 12.9004 -2.99083 -45.8128 -30.7906 101.493 -36.0396 -132.915 21.7214 11.2147 TIMING: 22840 CPU: 69.1353, 0.00289974/step Wall: 69.1353, 0.00289974/step, 0.384345 hours remaining, 203.550781 MB of memory in use. ENERGY: 22840 693.8045 2043.0270 1984.9439 109.6138 -206174.5821 18174.6428 131.4289 0.0000 34344.1739 -148692.9474 299.9362 -183037.1213 -148597.8281 299.8303 229.0072 259.0234 556603.7126 42.2505 41.8693 PRESSURE: 22880 217.458 229.387 164.15 217.761 463.66 153.008 61.3399 46.0307 136.866 GPRESSURE: 22880 217.747 265.988 152.494 169.003 431.555 57.8781 27.2785 92.0179 271.826 PRESSAVG: 22880 -19.9801 213.522 85.4996 183.247 185.164 -7.08696 -21.0511 -90.9428 -112.175 GPRESSAVG: 22880 -21.3512 203.571 84.2726 192.667 179.794 -4.76724 -25.5272 -93.2421 -105.703 TIMING: 22880 CPU: 69.251, 0.00289072/step Wall: 69.251, 0.00289072/step, 0.383117 hours remaining, 203.550781 MB of memory in use. ENERGY: 22880 714.9552 2038.6266 1985.5608 121.3757 -206211.1656 18101.4362 126.8377 0.0000 34482.6758 -148639.6976 301.1458 -183122.3734 -148547.1922 299.5650 272.6611 307.0430 556203.7208 17.6696 17.5801 PRESSURE: 22920 19.3502 -54.6797 -12.6003 -93.1868 35.1927 114.103 -112.78 47.1135 -12.466 GPRESSURE: 22920 -5.64005 -75.286 -51.0237 -115.109 121.172 69.1628 -24.2288 134.498 24.769 PRESSAVG: 22920 47.4494 -12.9357 95.0275 -34.515 30.0147 104.52 -13.8532 9.31764 -60.532 GPRESSAVG: 22920 44.8014 -9.05726 93.3213 -40.7833 38.2383 105.296 -15.4795 5.07072 -65.742 TIMING: 22920 CPU: 69.3656, 0.00286462/step Wall: 69.3656, 0.00286462/step, 0.379626 hours remaining, 203.550781 MB of memory in use. ENERGY: 22920 712.3113 2053.8207 1992.6602 121.2107 -205697.0957 17621.9832 116.6116 0.0000 34441.5712 -148636.9267 300.7868 -183078.4980 -148536.8123 299.7590 14.0256 46.7670 556592.9047 5.6440 5.7659 PRESSURE: 22960 217.139 113.898 -46.9592 98.0691 131.869 30.4806 -136.144 23.6872 222.919 GPRESSURE: 22960 234.511 82.034 22.5315 165.935 133.589 49.7184 -77.8922 -24.4567 309.96 PRESSAVG: 22960 25.4567 130.247 -38.6915 96.7747 -52.7775 28.1216 -143.711 2.68315 -138.554 GPRESSAVG: 22960 30.3293 129.956 -28.4692 99.7474 -54.7326 22.7776 -138.883 2.03786 -141.421 TIMING: 22960 CPU: 69.4806, 0.00287634/step Wall: 69.4806, 0.00287634/step, 0.381147 hours remaining, 203.550781 MB of memory in use. ENERGY: 22960 699.8858 2042.8596 1995.5531 119.0659 -206014.4754 17917.1353 120.5028 0.0000 34491.1370 -148628.3360 301.2197 -183119.4730 -148534.8046 300.3666 190.6424 226.0198 556965.4869 -55.2917 -55.2747 WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES PRESSURE: 23000 316.07 -81.4134 144.59 -43.3707 -399.564 -35.3741 106.171 -1.88599 -29.7647 GPRESSURE: 23000 329.697 -118.462 219.431 51.6553 -414.261 -49.7234 96.8558 -93.1842 75.2833 PRESSAVG: 23000 15.016 -57.9533 118.404 -45.1311 -91.9147 46.4364 56.7956 57.5669 63.013 GPRESSAVG: 23000 13.1169 -60.377 110.296 -45.4104 -92.908 51.1695 50.9065 56.3434 65.4932 TIMING: 23000 CPU: 69.7149, 0.0058573/step Wall: 69.7149, 0.00585729/step, 0.776091 hours remaining, 203.675781 MB of memory in use. ENERGY: 23000 739.8700 2098.0687 1977.6095 111.5019 -205578.6077 17795.1586 122.1153 0.0000 34075.9090 -148658.3747 297.5934 -182734.2837 -148565.0523 299.5646 -37.7528 -3.0934 557666.9332 -4.6285 -4.7660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 PRESSURE: 23040 77.3859 -258.858 -6.32592 -198.678 2.65832 -52.4404 34.5962 -139.075 23.675 GPRESSURE: 23040 96.5681 -281.38 -47.3469 -212.974 33.9206 -74.9089 90.0928 -187.257 87.8251 PRESSAVG: 23040 123.413 -48.1913 40.8217 -3.02585 -188.948 16.7939 45.4704 -5.21234 60.7116 GPRESSAVG: 23040 123.568 -50.5295 41.4513 -4.60766 -192.596 10.1163 43.3632 3.8722 64.3572 TIMING: 23040 CPU: 69.8626, 0.00369197/step Wall: 69.8626, 0.00369197/step, 0.489145 hours remaining, 203.675781 MB of memory in use. ENERGY: 23040 700.6857 2079.4959 2005.1264 118.1193 -205893.9467 17809.8490 115.3450 0.0000 34447.3771 -148617.9484 300.8375 -183065.3255 -148520.8346 299.8076 34.5731 72.7713 556700.2274 -1.6077 -1.5568 PRESSURE: 23080 11.3209 46.5573 8.93452 141.449 149.593 316.522 51.05 164.41 284.218 GPRESSURE: 23080 57.8225 100.711 -43.0684 143.663 191.957 263.606 72.0107 78.6988 295.465 PRESSAVG: 23080 108.596 -65.6903 51.1942 14.6206 -80.4975 178.558 98.6469 47.0122 -63.204 GPRESSAVG: 23080 105.947 -57.3642 48.982 2.18549 -76.0169 182.622 102.619 49.3919 -66.0527 TIMING: 23080 CPU: 69.9771, 0.00286205/step Wall: 69.9771, 0.00286205/step, 0.379158 hours remaining, 203.675781 MB of memory in use. ENERGY: 23080 738.2394 2061.1872 1995.4263 119.5012 -205819.2237 17997.8669 109.6263 0.0000 34171.6226 -148625.7537 298.4293 -182797.3764 -148534.3303 299.0882 148.3775 181.7483 556329.2342 -11.7017 -12.0407 PRESSURE: 23120 -110.452 -6.09219 -95.7138 89.4533 -29.3354 62.7843 -92.7499 -43.7622 -105.753 GPRESSURE: 23120 -117.802 -14.2129 -161.27 87.0909 69.3921 67.4978 -118.822 -33.1745 -89.3536 PRESSAVG: 23120 -155.558 -55.7273 -3.44912 44.9035 11.5082 160.797 40.0204 48.9981 147.085 GPRESSAVG: 23120 -153.203 -67.3415 -4.1364 59.4473 6.04165 158.589 33.4654 49.57 149.932 TIMING: 23120 CPU: 70.0908, 0.00284351/step Wall: 70.0908, 0.00284351/step, 0.37667 hours remaining, 203.675781 MB of memory in use. ENERGY: 23120 728.4071 2039.0165 1979.2480 118.6551 -205747.5164 17750.2729 111.4553 0.0000 34349.6389 -148670.8226 299.9839 -183020.4616 -148575.6868 299.8306 -81.8468 -45.9210 555448.4731 1.0116 0.9236 PRESSURE: 23160 -239.976 -218.351 12.6047 -141.986 -71.4806 222.351 -82.6055 115.587 -17.877 GPRESSURE: 23160 -272.77 -189.3 -17.4837 -119.642 31.5155 254.099 -116.752 177.474 3.90547 PRESSAVG: 23160 -119.722 -40.8425 43.4195 42.8199 72.174 187.417 -8.98181 80.3301 122.406 GPRESSAVG: 23160 -119.386 -35.6599 47.682 37.5438 77.7472 189.154 -7.98387 73.4514 117.353 TIMING: 23160 CPU: 70.2058, 0.00287397/step Wall: 70.2058, 0.00287397/step, 0.380673 hours remaining, 203.675781 MB of memory in use. ENERGY: 23160 726.8126 2068.3341 1990.5458 110.9064 -205348.5914 17485.2577 115.9041 0.0000 34223.6291 -148627.2014 298.8835 -182850.8305 -148535.3966 299.6888 -109.7780 -79.1163 556241.0237 24.9526 25.2379 PRESSURE: 23200 -429.445 9.13552 -50.6229 90.0073 -191.022 -18.6188 -182.784 -94.2981 -154.864 GPRESSURE: 23200 -387.595 72.5509 -93.757 62.0564 -192.246 61.8946 -211.555 -94.4313 -82.6414 PRESSAVG: 23200 -57.6037 2.71508 37.8232 90.7411 -47.5826 173.652 -75.9515 58.1003 104.861 GPRESSAVG: 23200 -54.5149 0.455471 35.9367 95.2787 -51.6709 172.306 -68.744 58.0246 106.19 TIMING: 23200 CPU: 70.3214, 0.00289169/step Wall: 70.3214, 0.00289169/step, 0.382988 hours remaining, 203.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23200 685.5095 2045.3067 1975.2558 119.1314 -204699.1826 16978.8102 119.2473 0.0000 34175.1518 -148600.7700 298.4601 -182775.9218 -148495.7955 299.0435 -258.4438 -220.8277 557333.7049 -0.1086 0.0016 PRESSURE: 23240 196.63 -87.2017 -26.6709 -33.6735 -417.217 135.674 -149.084 43.2901 -22.517 GPRESSURE: 23240 234.198 -59.3241 -51.1952 -86.521 -358.582 217.702 -86.3843 89.8626 -19.978 PRESSAVG: 23240 -34.786 -42.3391 81.2966 21.5697 -60.2899 32.8522 -65.7198 -38.2947 256.186 GPRESSAVG: 23240 -39.1218 -39.7236 81.4625 11.5762 -58.6229 43.6847 -69.7016 -37.1531 258.967 TIMING: 23240 CPU: 70.4369, 0.00288785/step Wall: 70.4369, 0.00288784/step, 0.382447 hours remaining, 203.675781 MB of memory in use. ENERGY: 23240 752.4358 2118.4676 1963.1467 107.9504 -205340.6990 17464.1341 111.2037 0.0000 34259.9373 -148563.4235 299.2006 -182823.3608 -148469.3863 299.7544 -81.0347 -48.1206 556417.0205 53.7033 53.7407 PRESSURE: 23280 -50.2845 -33.847 41.8138 -42.5055 -6.79058 72.9219 -45.2364 17.671 -31.9515 GPRESSURE: 23280 37.2965 -15.4114 32.0431 8.69291 -5.0213 103.162 -79.6428 15.937 -12.6873 PRESSAVG: 23280 71.0603 -4.71524 29.332 33.0125 -105.038 180.623 -59.3268 98.907 83.5782 GPRESSAVG: 23280 72.6568 -6.25145 34.668 33.8042 -106.717 183.746 -54.4472 78.1833 82.8576 TIMING: 23280 CPU: 70.5529, 0.00289899/step Wall: 70.5529, 0.00289899/step, 0.383891 hours remaining, 203.675781 MB of memory in use. ENERGY: 23280 700.6791 2050.9065 1990.0521 122.1931 -205448.8687 17497.2017 111.1009 0.0000 34392.5188 -148584.2165 300.3584 -182976.7353 -148490.2111 298.9169 -29.6756 6.5293 557270.4016 16.5334 16.2658 PRESSURE: 23320 -176.635 106.465 -240.644 21.6767 -297.117 -32.5652 -313.933 -39.3897 -84.9433 GPRESSURE: 23320 -134.341 105.607 -225.744 19.9281 -258.968 -16.5109 -223.511 -28.5952 -62.1231 PRESSAVG: 23320 -5.64846 69.241 -67.1858 8.80983 -13.6855 78.7238 -152.618 42.2035 102.184 GPRESSAVG: 23320 -4.73632 68.0826 -70.0692 21.7832 -12.1951 71.5742 -158.037 60.7669 97.7109 TIMING: 23320 CPU: 70.6683, 0.00288563/step Wall: 70.6683, 0.00288563/step, 0.382089 hours remaining, 203.675781 MB of memory in use. ENERGY: 23320 729.2400 2017.1617 1978.5938 106.4353 -205273.8108 17418.4128 113.3492 0.0000 34331.2515 -148579.3665 299.8234 -182910.6180 -148477.0858 299.8495 -186.2316 -151.8106 557481.0952 27.6167 26.9265 PRESSURE: 23360 -108.975 138.567 82.707 -13.8546 -421.542 26.3338 52.1436 45.7296 -318.678 GPRESSURE: 23360 -149.647 226.332 157.896 -74.6815 -343.743 -5.11895 7.71743 90.8056 -256.467 PRESSAVG: 23360 73.8355 90.5205 -1.14805 -31.857 -67.3472 32.3225 -47.9213 45.5362 -176.385 GPRESSAVG: 23360 72.8666 91.4695 -3.063 -44.928 -66.0166 26.0351 -49.0725 49.8829 -174.789 TIMING: 23360 CPU: 70.7844, 0.0029022/step Wall: 70.7844, 0.0029022/step, 0.384251 hours remaining, 203.675781 MB of memory in use. ENERGY: 23360 745.8142 2091.4823 1974.2459 122.6249 -205375.0799 17284.7089 111.0015 0.0000 34489.4118 -148555.7905 301.2046 -183045.2023 -148464.7572 300.7116 -283.0647 -249.9524 557929.8839 -56.6322 -55.9798 PRESSURE: 23400 -150.087 22.2273 0.603119 -56.8276 43.2461 85.0722 40.3331 16.0225 287.166 GPRESSURE: 23400 -101.225 -35.4686 -74.7745 -80.9108 84.0416 92.1286 73.2481 -23.4534 294.157 PRESSAVG: 23400 -62.1366 127.403 -21.8082 0.16538 58.6737 101.556 -16.8866 81.5929 55.764 GPRESSAVG: 23400 -61.3948 127.691 -12.5511 11.5752 58.2369 108.67 -15.6955 69.9999 55.2723 TIMING: 23400 CPU: 70.8992, 0.00286888/step Wall: 70.8992, 0.00286888/step, 0.379808 hours remaining, 203.675781 MB of memory in use. ENERGY: 23400 708.9011 2090.6802 1973.2567 117.3823 -205548.2866 17657.8716 107.0016 0.0000 34335.4943 -148557.6988 299.8604 -182893.1931 -148456.1337 299.8747 60.1081 92.3245 556754.8043 17.4337 17.3715 PRESSURE: 23440 -93.9598 224.234 -216.684 231.053 -96.5345 145.751 -127.915 4.07136 102.149 GPRESSURE: 23440 -37.7625 192.589 -203.839 320.686 -97.5346 121.518 -89.2392 13.213 131.167 PRESSAVG: 23440 -7.73048 145.392 -51.6306 106.589 -91.4385 183.326 4.49307 76.5914 48.1687 GPRESSAVG: 23440 -5.23771 139.591 -54.1682 97.9616 -98.2509 180.031 1.19056 86.9509 53.4224 TIMING: 23440 CPU: 71.0144, 0.00287989/step Wall: 71.0144, 0.00287989/step, 0.381234 hours remaining, 203.675781 MB of memory in use. ENERGY: 23440 775.9866 2052.0426 1984.1902 115.2004 -205712.0855 17721.1579 115.7546 0.0000 34350.6762 -148597.0770 299.9930 -182947.7532 -148502.4106 300.1756 -29.4483 -1.3767 557447.3903 -17.0001 -16.6887 PRESSURE: 23480 -94.2074 65.9554 4.3613 123.276 116.766 106.487 200.267 29.7799 133.221 GPRESSURE: 23480 -28.4108 76.0295 -24.0564 125.614 133.948 175.082 183.164 -1.55969 146.595 PRESSAVG: 23480 -50.1022 95.1405 -115.417 135.055 12.7398 94.8064 39.4829 -14.116 151.132 GPRESSAVG: 23480 -57.0383 98.0106 -124.365 143.593 16.2713 91.0974 41.8698 -16.7033 155.193 TIMING: 23480 CPU: 71.1305, 0.00290227/step Wall: 71.1305, 0.00290228/step, 0.384165 hours remaining, 203.675781 MB of memory in use. ENERGY: 23480 710.6645 2065.3553 1993.1027 115.2703 -205516.1018 17635.8550 114.7552 0.0000 34302.4516 -148578.6472 299.5718 -182881.0988 -148485.2185 299.8074 51.9264 84.0440 557648.2948 37.9233 38.1420 PRESSURE: 23520 -369.946 48.8614 -252.734 134.919 -233.68 124.831 -50.3574 102.48 -78.3035 GPRESSURE: 23520 -325.18 56.3016 -322.045 42.227 -219.088 92.0297 20.5918 145.677 -46.7585 PRESSAVG: 23520 -66.6389 -21.1231 -155.753 66.3698 -140.861 114.536 36.4662 53.7524 109.314 GPRESSAVG: 23520 -59.3785 -17.8736 -155.049 59.4443 -136.309 111.811 30.9299 59.3208 97.8549 TIMING: 23520 CPU: 71.2458, 0.00288295/step Wall: 71.2458, 0.00288295/step, 0.381575 hours remaining, 203.675781 MB of memory in use. ENERGY: 23520 756.9593 2060.4799 1984.8647 121.0717 -205206.3348 17336.2019 119.6649 0.0000 34179.7335 -148647.3590 298.5001 -182827.0925 -148554.7800 300.3201 -227.3096 -197.0086 558629.9161 -32.7285 -32.6110 PRESSURE: 23560 -165.383 30.0325 -254.178 103.576 -43.5087 -229.316 -86.7623 -132.634 333.303 GPRESSURE: 23560 -132.186 55.3471 -204.723 71.6165 49.8537 -197.87 -124.463 -120.945 318.099 PRESSAVG: 23560 -8.30738 -2.91838 -248.7 74.2092 -129.773 -14.025 -48.6774 32.6408 169.357 GPRESSAVG: 23560 -5.77005 1.22035 -244.847 71.7017 -131.361 -12.9765 -42.7034 29.1433 168.322 TIMING: 23560 CPU: 71.3614, 0.00289168/step Wall: 71.3614, 0.00289169/step, 0.382698 hours remaining, 203.675781 MB of memory in use. ENERGY: 23560 700.3132 2074.1968 2006.5608 104.0281 -205475.4189 17605.2467 128.1967 0.0000 34200.9544 -148655.9221 298.6854 -182856.8765 -148563.2011 299.6182 41.4705 78.5888 557529.6609 10.4254 10.3969 PRESSURE: 23600 -28.145 -121.367 -118.99 -73.5002 117.179 -182.3 -55.003 -66.6897 -60.9931 GPRESSURE: 23600 14.7321 -130.049 -132.876 25.2167 159.64 -263.283 -37.1007 55.8237 -60.1548 PRESSAVG: 23600 -46.302 -0.882128 -43.2954 60.273 105.837 -186.782 73.3666 -67.0288 19.3596 GPRESSAVG: 23600 -49.0905 -7.4108 -42.8426 69.9364 105.197 -196.994 78.6426 -59.0218 20.5385 TIMING: 23600 CPU: 71.4768, 0.00288457/step Wall: 71.4768, 0.00288457/step, 0.381725 hours remaining, 203.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 23600 730.5146 2098.8650 1974.3798 107.2321 -205644.5283 17738.0998 124.1088 0.0000 34205.0844 -148666.2437 298.7215 -182871.3282 -148568.9518 299.1067 9.3471 38.0725 558198.8447 26.2981 25.5485 PRESSURE: 23640 -140.534 8.84208 14.9508 69.9495 80.0893 -167.3 -79.7864 -86.8685 -96.2026 GPRESSURE: 23640 -119.362 -84.2376 69.3121 109.008 152.913 -203.85 -138.877 -88.2179 -82.0217 PRESSAVG: 23640 -116.284 -71.7064 -31.9266 -19.0019 10.014 -79.3223 -47.5985 17.7216 101.06 GPRESSAVG: 23640 -116.791 -72.5629 -31.7144 -25.6483 9.01544 -67.2213 -41.4786 9.03527 102.763 TIMING: 23640 CPU: 71.5917, 0.00287216/step Wall: 71.5917, 0.00287215/step, 0.38005 hours remaining, 203.679688 MB of memory in use. ENERGY: 23640 753.4016 2078.0560 1987.7623 120.2758 -205592.3111 17799.2520 122.5907 0.0000 34077.5265 -148653.4462 297.6075 -182730.9727 -148553.0251 300.0570 -52.2157 -16.1572 558338.5987 -1.7366 -1.6707 PRESSURE: 23680 -112.676 -90.4615 98.1455 -31.6824 60.0018 -5.25656 97.3825 -13.9523 -194.724 GPRESSURE: 23680 -92.4295 -108.121 132.719 -21.9426 118.891 13.1366 117.1 43.3255 -174.974 PRESSAVG: 23680 -50.8879 -47.3803 92.1922 17.2436 127.629 -92.5588 23.3942 -51.5119 -53.4721 GPRESSAVG: 23680 -51.2496 -54.1044 86.2407 10.2724 126.148 -86.2245 13.7245 -58.636 -52.0945 TIMING: 23680 CPU: 71.7069, 0.00287986/step Wall: 71.7069, 0.00287986/step, 0.381037 hours remaining, 203.675781 MB of memory in use. ENERGY: 23680 721.1899 2042.2689 1967.1457 105.0268 -205723.0507 17791.9880 112.9996 0.0000 34285.6986 -148696.7333 299.4255 -182982.4319 -148598.7823 299.4793 -82.4659 -49.5044 557406.1198 7.7564 7.6013 PRESSURE: 23720 -41.7684 -8.16004 -129.056 3.58013 -99.2388 -5.08802 -36.436 -57.8347 114.766 GPRESSURE: 23720 -0.796059 75.3868 -81.6456 22.672 -56.06 37.193 -96.7043 -119.158 131.288 PRESSAVG: 23720 -101.54 -17.9993 -8.01177 16.3915 59.2648 -0.727968 47.5263 -36.6065 -8.24177 GPRESSAVG: 23720 -100.874 -1.66366 -8.73369 11.7859 59.9982 -3.69353 56.1993 -37.1671 -9.87746 TIMING: 23720 CPU: 71.8225, 0.00288902/step Wall: 71.8225, 0.00288902/step, 0.382217 hours remaining, 203.675781 MB of memory in use. ENERGY: 23720 697.9012 2035.3858 1976.0670 121.9447 -205762.8942 17785.7855 125.0480 0.0000 34358.5750 -148662.1871 300.0620 -183020.7620 -148558.6032 299.5016 -8.7471 24.8107 556692.2749 -16.8389 -16.9179 PRESSURE: 23760 -71.4606 97.6278 -52.5952 158.007 48.6971 -22.2974 65.6861 -17.8453 -89.1488 GPRESSURE: 23760 -28.8378 129.349 -99.1161 81.3079 51.5028 97.9223 90.9832 -33.1355 -46.0432 PRESSAVG: 23760 -2.83131 -25.9813 -216.36 6.47296 222.289 59.5477 -115.553 37.4312 -122.395 GPRESSAVG: 23760 -0.776645 -30.6788 -205.127 8.43181 220.404 55.6784 -122.268 45.1439 -123.414 TIMING: 23760 CPU: 71.9389, 0.0029097/step Wall: 71.9389, 0.0029097/step, 0.384921 hours remaining, 203.675781 MB of memory in use. ENERGY: 23760 712.6138 2114.8545 1970.7518 113.5739 -205585.1988 17605.9262 128.6499 0.0000 34239.5205 -148699.3083 299.0222 -182938.8288 -148607.0570 299.9160 -37.3041 -7.7927 557411.5637 32.3542 32.0711 PRESSURE: 23800 74.1019 116.405 -170.307 191.283 180.856 68.5619 -36.8421 57.2987 -178.316 GPRESSURE: 23800 93.3049 217.44 -140.64 139.897 201.512 108.14 -16.8229 47.1091 -121.252 PRESSAVG: 23800 -8.35925 -15.7202 -119.843 58.5817 65.4415 12.7887 -1.8034 3.09303 -71.1947 GPRESSAVG: 23800 -8.20503 -18.5818 -121.98 65.5738 71.1938 8.14884 -10.2251 16.1839 -76.477 TIMING: 23800 CPU: 72.0545, 0.00289244/step Wall: 72.0545, 0.00289244/step, 0.382605 hours remaining, 203.675781 MB of memory in use. ENERGY: 23800 704.8406 2041.7779 1989.2406 118.3185 -205740.4183 17698.5738 118.0604 0.0000 34338.2496 -148731.3569 299.8845 -183069.6064 -148640.1118 299.4657 25.5472 57.8551 556809.5231 -4.7042 -4.4961 PRESSURE: 23840 -125.37 -30.5053 -99.8027 24.1142 155.35 -164.383 -46.2107 -228.48 94.9598 GPRESSURE: 23840 -89.2662 -48.4907 -103.928 7.88169 212.326 -177.413 -47.6543 -222.918 100.696 PRESSAVG: 23840 -63.3621 8.6087 -153.488 76.4874 142.267 46.2484 -42.4237 -5.08798 -160.856 GPRESSAVG: 23840 -63.358 6.8672 -163.374 73.1202 142.392 55.0927 -31.951 -24.439 -161.425 TIMING: 23840 CPU: 72.1707, 0.00290448/step Wall: 72.1707, 0.00290448/step, 0.384165 hours remaining, 203.675781 MB of memory in use. ENERGY: 23840 741.9763 2048.3499 2003.6102 115.1686 -206238.7606 18028.7456 107.1507 0.0000 34447.5939 -148746.1656 300.8394 -183193.7595 -148652.8613 300.3118 41.6467 74.5852 556664.8144 -27.3169 -27.4635 PRESSURE: 23880 52.3047 -84.0534 147.596 -54.5207 -109.009 -95.6228 95.7586 -166.846 -111.062 GPRESSURE: 23880 113.687 11.9367 137.712 -124.979 -113.804 -105.381 85.8409 -164.294 -71.1833 PRESSAVG: 23880 -8.48451 -49.9361 -80.6996 -5.42575 0.868644 -27.2111 -74.0092 -94.8299 51.8339 GPRESSAVG: 23880 -8.83515 -48.9058 -69.8232 0.955401 -4.54176 -41.3799 -79.071 -88.5248 57.7162 TIMING: 23880 CPU: 72.2876, 0.00292122/step Wall: 72.2876, 0.00292122/step, 0.386348 hours remaining, 203.675781 MB of memory in use. ENERGY: 23880 724.5556 2080.9722 1974.1365 111.6507 -206023.1346 17788.5435 106.0198 0.0000 34476.8992 -148760.3573 301.0953 -183237.2564 -148662.2848 300.9214 -55.9222 -23.7668 558016.3591 14.7394 14.7798 PRESSURE: 23920 190.351 -31.6086 120.399 -38.0171 33.1613 -160.833 14.0298 -230.131 353.038 GPRESSURE: 23920 207.957 12.7144 130.21 -26.1929 69.4059 -182.836 -57.6615 -158.588 401.847 PRESSAVG: 23920 -26.4496 -18.0926 49.0086 -2.42808 -70.811 -73.1416 -47.1441 -133.864 125.575 GPRESSAVG: 23920 -28.1261 -15.5938 37.0706 -6.57158 -72.0046 -65.9324 -41.7767 -129.249 129.135 TIMING: 23920 CPU: 72.4052, 0.00294157/step Wall: 72.4052, 0.00294157/step, 0.389007 hours remaining, 203.675781 MB of memory in use. ENERGY: 23920 722.4768 2042.0905 1987.4066 124.2832 -206268.9460 18171.7686 117.5020 0.0000 34310.5682 -148792.8502 299.6427 -183103.4184 -148695.3119 298.6866 192.1834 226.4035 557569.8411 9.4383 9.6682 PRESSURE: 23960 -55.0753 59.3091 31.138 -12.5795 -32.3796 1.28692 -52.4496 -52.8072 25.8621 GPRESSURE: 23960 40.5099 124.143 77.1893 -102.342 -32.8781 -26.8137 -38.4353 -59.6609 21.4744 PRESSAVG: 23960 61.8805 27.793 95.5974 -14.3649 -38.7054 -81.3865 9.8476 -145.702 62.0201 GPRESSAVG: 23960 64.8082 23.7321 99.9406 -23.3156 -37.3196 -88.557 9.05753 -143.733 56.9212 TIMING: 23960 CPU: 72.5231, 0.00294749/step Wall: 72.5231, 0.00294749/step, 0.389756 hours remaining, 203.675781 MB of memory in use. ENERGY: 23960 756.6338 2016.3667 1979.2852 109.4576 -205883.8681 17741.8442 112.3338 0.0000 34386.7193 -148781.2275 300.3078 -183167.9467 -148686.6202 299.1221 -20.5309 9.7021 559013.2699 28.3984 28.1366 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 24000 -129.804 -8.48459 191.514 -58.6671 -248.118 40.3518 65.2477 5.39419 -39.8518 GPRESSURE: 24000 -114.034 38.575 262.064 -16.0499 -179.355 107.205 -45.4181 15.2696 -14.8859 PRESSAVG: 24000 -7.37366 32.769 102.673 -30.3039 -130.307 21.3031 -10.6992 -23.2253 132.575 GPRESSAVG: 24000 -9.03316 39.5977 97.7767 -17.847 -129.612 28.7532 -12.2669 -24.1353 135.263 TIMING: 24000 CPU: 72.6538, 0.0032658/step Wall: 72.6538, 0.0032658/step, 0.431811 hours remaining, 203.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24000 746.9869 2055.7015 1963.2849 117.1914 -205951.6657 17626.3283 108.0369 0.0000 34456.5186 -148877.6173 300.9173 -183334.1358 -148784.8240 298.5421 -139.2580 -102.7581 559005.5836 -1.7021 -1.1274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 PRESSURE: 24040 -97.708 96.9524 25.3811 93.5167 -21.8781 205.112 -73.2374 191.804 137.048 GPRESSURE: 24040 -25.3725 138.104 -10.2226 72.5127 12.2786 113.501 -114.376 258.471 123.061 PRESSAVG: 24040 -127.053 -27.9923 67.3528 -56.736 -39.6298 -7.11561 -44.8503 -34.3808 221.904 GPRESSAVG: 24040 -122.938 -29.794 70.5038 -54.9695 -43.7721 -6.87856 -43.0229 -36.9193 222.027 TIMING: 24040 CPU: 72.7714, 0.0029419/step Wall: 72.7714, 0.0029419/step, 0.388952 hours remaining, 203.675781 MB of memory in use. ENERGY: 24040 722.1202 2079.4517 1945.4417 111.9189 -205732.9331 17635.5381 105.2905 0.0000 34268.9364 -148864.2356 299.2791 -183133.1719 -148768.3029 299.1222 5.8207 36.6557 558108.3100 18.4069 18.4389 PRESSURE: 24080 -312.629 -104.738 135.944 -95.9349 -1.60296 -56.8035 55.357 -49.1384 -71.612 GPRESSURE: 24080 -268.153 -90.0444 90.0891 -75.5869 -24.5743 32.7921 100.108 -7.60785 3.92471 PRESSAVG: 24080 -89.9573 -89.8211 67.3604 -94.3723 -42.4351 73.1397 -17.3934 72.9234 30.2395 GPRESSAVG: 24080 -86.8493 -108.616 67.555 -84.2932 -38.9476 75.5093 -19.7621 76.6093 24.4221 TIMING: 24080 CPU: 72.8868, 0.0028847/step Wall: 72.8868, 0.0028847/step, 0.381357 hours remaining, 203.675781 MB of memory in use. ENERGY: 24080 734.0998 2058.4019 1980.3913 115.9235 -205615.8883 17679.0619 109.1784 0.0000 33964.5522 -148974.2793 296.6209 -182938.8315 -148884.7079 298.6896 -128.6148 -96.2676 558608.1276 -34.0510 -33.7916 PRESSURE: 24120 137.995 -13.263 145.507 17.6957 201.651 -117.253 91.711 -48.281 -231.802 GPRESSURE: 24120 154.163 0.621661 79.4436 38.0415 211.915 -73.4779 130.498 -28.2496 -165.379 PRESSAVG: 24120 9.40427 26.4758 155.623 49.5029 28.3605 -92.1066 89.4174 -61.1234 23.1496 GPRESSAVG: 24120 0.117046 51.0711 164.013 30.6791 30.6253 -89.1426 76.1921 -60.2378 28.4827 TIMING: 24120 CPU: 73.0036, 0.0029188/step Wall: 73.0036, 0.00291881/step, 0.385834 hours remaining, 203.675781 MB of memory in use. ENERGY: 24120 758.1735 2049.9573 1968.6593 111.9584 -206020.4617 17871.6769 112.7532 0.0000 34207.8983 -148939.3849 298.7461 -183147.2832 -148844.4082 298.5627 35.9480 66.8997 557979.4690 20.3048 19.7417 PRESSURE: 24160 34.9084 -100.369 184.229 -78.7641 -219.654 -89.9199 97.5357 -48.0744 95.9064 GPRESSURE: 24160 63.5621 -187.434 283.513 -67.9888 -167.443 -56.2716 85.9744 -26.0273 121.197 PRESSAVG: 24160 -53.3069 -75.0041 59.1775 -39.612 24.8873 -52.9019 -18.5665 21.6195 -17.5378 GPRESSAVG: 24160 -48.4352 -94.3248 52.7132 -31.082 24.694 -54.5004 -3.34205 14.4676 -23.6262 TIMING: 24160 CPU: 73.1197, 0.00290212/step Wall: 73.1197, 0.00290211/step, 0.383595 hours remaining, 203.675781 MB of memory in use. ENERGY: 24160 726.2306 2075.2358 1982.5306 116.5122 -206073.4055 17963.7804 118.5220 0.0000 34112.8358 -148977.7580 297.9159 -183090.5938 -148875.3313 298.7187 -29.6132 5.7718 558357.3889 -15.3191 -15.7891 PRESSURE: 24200 -130.506 -170.852 -32.1091 -219.34 -5.55576 -43.2472 -167.178 -33.6796 -202.033 GPRESSURE: 24200 -65.5599 -199.551 -93.7962 -106.109 -1.65072 -60.7172 -165.711 -88.8913 -170.784 PRESSAVG: 24200 121.447 40.2368 81.3591 15.4747 -41.1248 -107.884 -32.3309 -91.4695 -79.9111 GPRESSAVG: 24200 116.078 45.8231 79.4735 16.2035 -42.2753 -115.048 -35.8945 -91.843 -73.0957 TIMING: 24200 CPU: 73.2353, 0.00289103/step Wall: 73.2353, 0.00289103/step, 0.382097 hours remaining, 203.675781 MB of memory in use. ENERGY: 24200 693.2109 2080.0314 1980.8824 120.3822 -206057.8426 17875.6136 112.5269 0.0000 34236.0882 -148959.1071 298.9923 -183195.1952 -148860.5461 299.2524 -112.6984 -79.3314 559052.3436 0.1371 0.2355 PRESSURE: 24240 97.0271 32.1648 183.662 21.2394 -264.768 180.86 60.7258 95.7351 137.767 GPRESSURE: 24240 108.639 -6.86487 222.226 97.6068 -201.939 164.459 -14.5148 56.1362 163.711 PRESSAVG: 24240 12.8929 11.4072 55.6268 -37.8933 128.46 0.87719 -65.6303 -38.6248 -111.1 GPRESSAVG: 24240 18.319 19.0615 56.1869 -38.7479 124.754 12.9462 -66.0768 -43.0072 -111.579 TIMING: 24240 CPU: 73.3505, 0.0028787/step Wall: 73.3505, 0.0028787/step, 0.380436 hours remaining, 203.675781 MB of memory in use. ENERGY: 24240 702.8519 2064.6956 1982.6009 119.1996 -206140.1113 17885.2146 106.8238 0.0000 34394.7390 -148883.9860 300.3778 -183278.7250 -148787.2464 299.3757 -9.9913 23.4700 558338.3647 10.0842 10.4979 PRESSURE: 24280 -20.3972 -105.986 234.732 -62.5494 -93.9949 -105.56 162.192 -177.466 -3.95209 GPRESSURE: 24280 27.1757 -88.557 243.613 -12.9707 -55.8844 -105.172 139.443 -222.695 -6.90732 PRESSAVG: 24280 99.9207 -6.03426 26.7364 22.1651 -100.916 28.7757 -70.061 -50.6953 -100.567 GPRESSAVG: 24280 100.08 -10.8106 29.8428 22.0396 -93.3662 23.1832 -73.3008 -46.7096 -109.223 TIMING: 24280 CPU: 73.4663, 0.00289645/step Wall: 73.4663, 0.00289645/step, 0.382749 hours remaining, 203.675781 MB of memory in use. ENERGY: 24280 711.6013 2097.9722 1967.8226 114.4575 -205861.5160 17572.2156 107.9000 0.0000 34387.4803 -148902.0665 300.3144 -183289.5468 -148807.9754 299.4300 -39.4481 -11.8720 558533.8481 -33.8543 -34.1698 LDB: ============= START OF LOAD BALANCING ============== 76.8745 LDB: ============== END OF LOAD BALANCING =============== 76.8746 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76.8761 PRESSURE: 24320 83.0489 -141.537 -116.906 -72.2254 -122.688 121.646 -79.6753 47.3529 343.044 GPRESSURE: 24320 96.2358 -188.909 -110.325 3.16706 -125.243 112.371 -144.654 107.977 418.37 PRESSAVG: 24320 -113.387 -99.8845 -27.0388 -36.9862 -54.0542 -42.8708 -34.6915 -104.653 125.242 GPRESSAVG: 24320 -121.347 -101.985 -29.1489 -40.255 -56.5439 -47.6198 -33.577 -97.5566 136.6 TIMING: 24320 CPU: 73.5832, 0.00292196/step Wall: 73.5832, 0.00292196/step, 0.386088 hours remaining, 203.347656 MB of memory in use. ENERGY: 24320 735.1798 2083.7460 1964.4957 111.9386 -205880.7469 17777.5331 124.9923 0.0000 34159.5317 -148923.3299 298.3237 -183082.8616 -148827.9485 299.3429 101.1350 129.7877 557122.9675 -14.0665 -13.7638 PRESSURE: 24360 242.592 -107.123 -152.362 -76.8398 -68.1997 -148.764 -113.304 -242.237 105.079 GPRESSURE: 24360 279.142 -144.737 -159.81 26.1531 -62.6035 -198.887 -76.5566 -221.042 152.501 PRESSAVG: 24360 -12.088 -125.114 -201.78 -75.4636 -157.985 15.5052 -166.429 -93.1026 257.223 GPRESSAVG: 24360 -7.82112 -120.44 -196.044 -73.2817 -157.266 12.6975 -165.001 -99.6565 252.127 TIMING: 24360 CPU: 73.6995, 0.00290806/step Wall: 73.6995, 0.00290806/step, 0.38422 hours remaining, 203.347656 MB of memory in use. ENERGY: 24360 720.0816 2090.1102 1987.9143 108.2522 -206021.4390 17843.4893 112.9524 0.0000 34151.6947 -149006.9442 298.2552 -183158.6389 -148906.8210 297.7825 93.1572 123.0132 558232.3047 29.0500 29.0132 LDB: ============= START OF LOAD BALANCING ============== 77.165 LDB: Largest compute 4820 load 0.028509 is 24.5% of average load 0.116575 LDB: Average compute 0.001708 is 1.5% of average load 0.116575 LDB: TIME 77.1673 LOAD: AVG 0.116575 MAX 0.160204 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.348 MB LDB: TIME 77.1676 LOAD: AVG 0.116575 MAX 0.160204 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.348 MB LDB: TIME 77.1677 LOAD: AVG 0.116575 MAX 0.160204 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 77.1694 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.1734 PRESSURE: 24400 50.8943 116.072 -198.747 85.58 -29.7641 -91.5873 -212.161 -76.5593 -50.1667 GPRESSURE: 24400 79.3191 80.979 -300.814 45.4101 -0.554607 -111.678 -173.449 -98.3259 -13.907 PRESSAVG: 24400 45.05 -75.3944 -73.3354 -75.5579 -105.869 -10.4082 -55.3008 -62.905 -7.78498 GPRESSAVG: 24400 48.5217 -67.4465 -87.9323 -79.9742 -110.763 -5.33502 -47.8332 -56.5766 -5.67306 TIMING: 24400 CPU: 73.8224, 0.00307261/step Wall: 73.8224, 0.00307261/step, 0.405926 hours remaining, 203.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24400 731.4886 2065.8494 1968.6536 124.8310 -205927.8188 17706.0445 122.4010 0.0000 34148.7139 -149059.8367 298.2292 -183208.5506 -148971.5461 298.4811 -9.6788 21.6192 558071.0351 -22.8681 -22.6380 PRESSURE: 24440 28.3944 19.3037 51.3094 -48.5441 -7.59276 -198.959 -26.5066 -55.9646 -104.486 GPRESSURE: 24440 41.5939 -10.9794 -83.2113 29.283 59.6553 -279.999 24.5771 -67.5854 -83.5018 PRESSAVG: 24440 56.6279 8.14189 16.1904 -51.2693 -94.9764 -190.047 -23.3319 -113.597 -5.89428 GPRESSAVG: 24440 53.3432 -9.33893 22.1232 -43.9284 -92.6088 -191.096 -33.2055 -125.014 -4.38359 TIMING: 24440 CPU: 73.9379, 0.00288665/step Wall: 73.9379, 0.00288665/step, 0.381326 hours remaining, 204.117188 MB of memory in use. ENERGY: 24440 693.7423 2057.0821 2005.4465 124.4973 -205950.7860 17828.8406 114.8419 0.0000 34020.4232 -149105.9121 297.1088 -183126.3353 -149009.9230 297.9629 -27.8949 5.9158 558129.0736 -14.7476 -14.5497 PRESSURE: 24480 4.79997 -164.874 -44.6905 -205.344 -57.3833 -33.7388 -151.957 147.631 -50.7187 GPRESSURE: 24480 41.7635 -26.8914 -13.2998 -200.013 -24.9412 42.4219 -171.839 73.0241 -6.4297 PRESSAVG: 24480 58.3489 27.0242 50.9294 -21.7498 -125.997 -86.1685 -58.0168 93.8429 5.56602 GPRESSAVG: 24480 61.636 41.6506 46.5755 -29.4792 -126.048 -87.5035 -53.7605 98.6956 2.24593 TIMING: 24480 CPU: 74.0547, 0.00292031/step Wall: 74.0547, 0.00292031/step, 0.38574 hours remaining, 204.117188 MB of memory in use. ENERGY: 24480 745.2583 2068.8955 1995.6206 107.9789 -206596.9586 18147.5307 117.4981 0.0000 34303.5706 -149110.6059 299.5816 -183414.1765 -149016.2671 298.2725 -34.4340 3.4642 557364.1282 -20.6939 -20.7219 PRESSURE: 24520 217.063 -14.2622 -103.824 -49.0619 -140.709 -2.88215 -69.4402 103.074 -95.0507 GPRESSURE: 24520 324.062 -12.3058 -87.9693 -104.857 -109.984 -65.761 34.2608 46.6707 -133.693 PRESSAVG: 24520 56.9825 -114.891 -83.1257 -151.364 92.3645 -30.6953 -119.171 107.303 -198.605 GPRESSAVG: 24520 50.2571 -116.215 -74.6989 -151.453 100.748 -38.2126 -121.427 110.966 -200.37 TIMING: 24520 CPU: 74.1697, 0.0028742/step Wall: 74.1697, 0.0028742/step, 0.379618 hours remaining, 204.117188 MB of memory in use. ENERGY: 24520 708.9130 2083.1015 2019.5792 127.5100 -206608.7502 18122.4689 115.6722 0.0000 34268.8547 -149162.6506 299.2784 -183431.5053 -149063.1302 299.0735 -6.2325 26.7950 557861.3354 -16.4195 -16.4549 PRESSURE: 24560 138.965 96.1406 -212.42 87.4086 -12.8974 112.367 -101.307 216.888 -37.699 GPRESSURE: 24560 217.853 77.791 -136.398 64.9816 38.1364 110.134 -203.064 234.398 -51.7608 PRESSAVG: 24560 104.828 70.2877 -76.1278 38.1552 -139.173 -82.0476 -1.23922 27.1402 -27.1741 GPRESSAVG: 24560 103.072 66.0742 -74.6432 43.0982 -143.452 -65.0768 -8.28294 24.2303 -22.0212 TIMING: 24560 CPU: 74.2844, 0.00286783/step Wall: 74.2844, 0.00286783/step, 0.378744 hours remaining, 204.117188 MB of memory in use. ENERGY: 24560 717.8672 2105.1452 1986.0633 110.3170 -206502.5140 18054.1326 117.9381 0.0000 34262.3676 -149148.6829 299.2218 -183411.0505 -149052.0767 298.9350 29.4563 68.0763 558013.8122 -20.5063 -20.8004 PRESSURE: 24600 39.726 -105.227 123.762 -64.2358 -100.086 -52.5309 277.641 -54.7837 -114.23 GPRESSURE: 24600 49.3863 -122.559 112.107 -66.5771 -35.9736 -125.64 246.805 15.1284 -90.9606 PRESSAVG: 24600 76.5135 -0.137848 -107.961 23.4433 -3.36562 77.2057 27.4966 133.88 -95.4327 GPRESSAVG: 24600 78.5948 4.7638 -115.657 23.4514 -3.71981 79.0815 36.1427 125.837 -97.5011 TIMING: 24600 CPU: 74.3983, 0.00284754/step Wall: 74.3983, 0.00284754/step, 0.376033 hours remaining, 204.117188 MB of memory in use. ENERGY: 24600 719.0246 2070.1526 1979.5453 120.0535 -205997.6690 17807.2842 114.0527 0.0000 33938.5757 -149248.9806 296.3940 -183187.5563 -149154.2093 299.1808 -58.1968 -25.8493 558183.3287 -7.4283 -7.5420 PRESSURE: 24640 -74.2069 -35.7536 -76.7221 -20.8142 -216.24 -30.911 67.9065 -115.44 -80.2052 GPRESSURE: 24640 -61.7125 -18.934 -100.094 -86.7828 -152.591 -114.688 30.0373 -59.0387 -46.1029 PRESSAVG: 24640 19.9246 -47.7455 -38.0424 -17.7655 -79.1589 0.451314 119.393 -47.6106 -36.5738 GPRESSAVG: 24640 26.8225 -50.299 -30.0794 -12.1289 -79.9869 -3.50193 112.882 -37.3836 -42.4562 TIMING: 24640 CPU: 74.5136, 0.00288288/step Wall: 74.5136, 0.00288288/step, 0.380668 hours remaining, 204.117188 MB of memory in use. ENERGY: 24640 756.5855 2076.1105 1989.2259 115.0283 -206199.0893 17778.6300 121.6654 0.0000 34085.3439 -149276.4997 297.6758 -183361.8437 -149180.0091 298.0259 -123.5507 -86.8022 558038.3783 -31.9360 -31.8736 PRESSURE: 24680 41.7864 68.3143 -133.238 65.4445 -317.481 3.70725 -74.1221 -118.634 -182.96 GPRESSURE: 24680 47.7272 118.792 -101.309 65.7563 -261.276 -60.876 -75.3318 -0.407429 -136.729 PRESSAVG: 24680 72.828 45.4125 -54.949 54.5114 -11.6634 26.1519 45.2627 -73.1232 -160.661 GPRESSAVG: 24680 76.7575 50.5993 -58.2426 42.6792 -15.4326 22.5651 52.3728 -71.753 -161.199 TIMING: 24680 CPU: 74.6292, 0.00289017/step Wall: 74.6292, 0.00289017/step, 0.381599 hours remaining, 204.117188 MB of memory in use. ENERGY: 24680 699.9631 2110.8324 1953.9099 118.5247 -206196.0046 17821.4869 131.9398 0.0000 33976.1838 -149383.1639 296.7225 -183359.3477 -149285.2127 298.1338 -152.8848 -116.7594 558525.7882 -33.1656 -33.2915 PRESSURE: 24720 -10.759 112.593 100.322 90.8208 162.159 -40.1388 55.3473 -120.805 284.507 GPRESSURE: 24720 9.80281 256.069 42.1096 34.8111 206.441 -21.1121 -3.55695 -166.54 307.224 PRESSAVG: 24720 47.542 96.1339 -45.2594 84.8917 -23.5251 -72.5515 -46.4359 -184.204 -33.6312 GPRESSAVG: 24720 38.7607 90.5954 -34.0205 94.6867 -24.2262 -66.842 -57.4478 -189.048 -25.0716 TIMING: 24720 CPU: 74.7451, 0.00289835/step Wall: 74.7451, 0.00289835/step, 0.382647 hours remaining, 204.117188 MB of memory in use. ENERGY: 24720 731.4662 2045.4734 1994.6767 114.5414 -206762.8640 18278.2323 122.4661 0.0000 34191.5612 -149284.4467 298.6034 -183476.0079 -149180.9053 298.1184 145.3021 174.4893 557127.9608 -3.2048 -3.5124 PRESSURE: 24760 319.453 -47.0585 217.289 -94.8847 161.273 5.8808 117.143 -32.4835 15.7242 GPRESSURE: 24760 323.657 -47.6406 251.172 -51.6952 197.153 37.0983 71.9535 -17.0215 68.8719 PRESSAVG: 24760 98.8538 -22.0704 135.184 -57.4863 1.98557 -18.4498 61.0036 -75.8797 -25.2501 GPRESSAVG: 24760 98.7082 -11.5437 122.618 -64.5014 -0.637674 -22.5391 73.1625 -69.3387 -21.7051 TIMING: 24760 CPU: 74.8604, 0.00288227/step Wall: 74.8604, 0.00288227/step, 0.380491 hours remaining, 204.117188 MB of memory in use. ENERGY: 24760 739.0043 2084.6054 1973.6756 109.5954 -206777.9626 18177.1623 122.5934 0.0000 34290.0896 -149281.2366 299.4639 -183571.3262 -149189.2176 298.9639 165.4834 196.5607 556950.1762 25.1964 25.4551 PRESSURE: 24800 -173.417 279.6 169.246 269.944 116.252 7.82515 89.0038 8.7724 244.919 GPRESSURE: 24800 -158.172 271.016 187.042 319.862 181.805 73.2602 55.4467 12.3184 243.459 PRESSAVG: 24800 -60.9654 119.084 134.505 81.7413 69.0229 59.5464 30.7792 47.7374 123.02 GPRESSAVG: 24800 -59.075 113.716 131.64 82.8963 74.1455 61.3943 31.9958 38.9029 115.783 TIMING: 24800 CPU: 74.9752, 0.00286999/step Wall: 74.9752, 0.00286999/step, 0.378839 hours remaining, 204.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 24800 718.8258 2035.2892 1975.0069 111.2787 -206637.8244 18168.0297 119.1620 0.0000 34206.3919 -149303.8403 298.7329 -183510.2322 -149202.0097 298.7088 62.5845 89.0303 557264.7411 43.6925 43.6178 PRESSURE: 24840 53.2302 -16.4757 29.5816 -8.46006 -154.166 -37.3625 2.72743 -26.8099 210.719 GPRESSURE: 24840 75.3915 -30.3137 53.4425 49.3002 -116.386 -108.944 1.86814 -19.2482 242.702 PRESSAVG: 24840 0.111001 59.2951 0.0532068 59.6215 -58.4743 93.2011 -51.8054 110.772 83.2832 GPRESSAVG: 24840 3.62791 47.0315 10.1892 62.0536 -58.0749 87.4442 -48.7926 119.81 78.9281 TIMING: 24840 CPU: 75.0912, 0.00289843/step Wall: 75.0912, 0.00289843/step, 0.382561 hours remaining, 204.117188 MB of memory in use. ENERGY: 24840 734.3383 2067.5012 2012.1964 107.4799 -206673.6616 18149.8033 112.9804 0.0000 34136.6004 -149352.7616 298.1234 -183489.3620 -149251.0236 297.6228 36.5944 67.2357 557741.4744 8.3066 8.1604 PRESSURE: 24880 -9.46426 86.1112 -5.15035 102.462 -278.211 240.25 28.1913 206.691 -87.3669 GPRESSURE: 24880 33.7831 85.3878 -19.2838 138.883 -171.474 149.224 -46.3577 147.614 -129.177 PRESSAVG: 24880 -34.0299 -45.112 -121.339 -33.6635 -80.4766 24.8874 -113.354 8.97969 16.8103 GPRESSAVG: 24880 -38.592 -38.8289 -120.064 -35.244 -77.3468 21.5511 -115.988 7.96479 18.7317 TIMING: 24880 CPU: 75.2054, 0.0028562/step Wall: 75.2054, 0.00285621/step, 0.376956 hours remaining, 204.117188 MB of memory in use. ENERGY: 24880 736.8250 2056.6213 1979.1224 118.7613 -206284.5001 17813.3998 111.8505 0.0000 34109.5842 -149358.3356 297.8875 -183467.9198 -149260.8077 297.1761 -125.0139 -88.9562 558435.2655 -32.5654 -32.4024 PRESSURE: 24920 -52.4929 -78.975 27.1137 -29.9853 -142.076 139.378 45.8778 143.878 417.953 GPRESSURE: 24920 -32.1155 -91.3863 69.4492 41.3716 -101.429 124.192 -10.7707 113.147 449.255 PRESSAVG: 24920 90.0822 -9.38097 -78.3615 23.7238 -78.1482 73.7896 -48.8033 61.358 102.671 GPRESSAVG: 24920 86.5827 -13.6271 -88.8656 28.8907 -80.3706 73.736 -52.5059 58.8174 107.273 TIMING: 24920 CPU: 75.3213, 0.00289731/step Wall: 75.3213, 0.00289731/step, 0.382348 hours remaining, 204.117188 MB of memory in use. ENERGY: 24920 754.0838 2065.2156 1989.3591 112.0448 -206599.8650 18115.5098 119.0331 0.0000 34042.0712 -149402.5476 297.2979 -183444.6188 -149303.8103 298.6521 74.4614 105.2369 557838.5220 38.2016 37.8283 PRESSURE: 24960 -120.603 -132.7 -238.898 -94.1019 -188.888 6.96417 -188.739 -61.9543 64.7878 GPRESSURE: 24960 -78.5002 -87.7384 -186.127 -51.0895 -180.857 -0.433363 -221.156 -114.182 125.333 PRESSAVG: 24960 -94.3314 -118.924 -61.5903 -68.3854 12.366 49.7977 -39.2845 20.3288 150.828 GPRESSAVG: 24960 -89.1217 -111.016 -55.3821 -79.5698 11.44 59.0137 -30.8988 15.6267 146.388 TIMING: 24960 CPU: 75.4358, 0.00286216/step Wall: 75.4358, 0.00286216/step, 0.377678 hours remaining, 204.117188 MB of memory in use. ENERGY: 24960 713.8782 2097.4099 1985.9745 121.5535 -206102.3901 17615.1694 125.6007 0.0000 34136.2006 -149306.6031 298.1199 -183442.8038 -149218.3935 298.5717 -81.5676 -44.6748 557878.2676 22.9541 22.9020 WRITING COORDINATES TO DCD FILE Equilibration.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 -64.267 -77.5399 -17.3373 -91.9221 -274.881 156.018 82.1953 45.2353 -302.524 GPRESSURE: 25000 -14.1852 -59.0701 -88.2384 -176.348 -187.268 194.03 72.8445 20.5519 -347.717 PRESSAVG: 25000 81.9296 -104.538 -136.468 -97.3541 -121.555 56.3741 -42.4711 -34.57 110.046 GPRESSAVG: 25000 80.8162 -108.565 -142.204 -87.3446 -123.8 44.9388 -50.1428 -20.5423 112.836 TIMING: 25000 CPU: 75.6654, 0.0057406/step Wall: 75.6654, 0.0057406/step, 0.75744 hours remaining, 204.117188 MB of memory in use. ENERGY: 25000 687.2193 2099.6169 2017.1517 134.3957 -205941.0260 17603.2848 116.9037 0.0000 34016.8437 -149265.6102 297.0776 -183282.4539 -149170.3234 297.5549 -213.8907 -183.0569 558928.5853 23.4737 23.2842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 PRESSURE: 25040 35.1744 27.128 -110.274 -7.92125 -111.621 201.284 -63.4645 130.677 -83.5421 GPRESSURE: 25040 133.962 21.2516 -181.399 -22.163 -93.558 201.535 -74.1087 111.401 -103.182 PRESSAVG: 25040 -45.5311 -12.8455 -164.82 -32.2559 -31.8771 90.0102 -90.7844 -7.46448 -52.5221 GPRESSAVG: 25040 -43.1531 -14.4676 -165.394 -35.7318 -29.2689 107.344 -91.5559 -17.8238 -58.5391 TIMING: 25040 CPU: 75.7836, 0.00295534/step Wall: 75.7836, 0.00295534/step, 0.389908 hours remaining, 204.117188 MB of memory in use. ENERGY: 25040 715.7130 2079.6767 1983.8011 115.2077 -206182.1218 17897.1904 114.3494 0.0000 34028.9127 -149247.2708 297.1830 -183276.1835 -149151.5027 297.9244 -53.3297 -20.9260 558609.0279 -43.3101 -43.6537 PRESSURE: 25080 -101.7 78.1319 32.1719 49.2936 -111.335 150.442 46.5188 124.352 57.6722 GPRESSURE: 25080 -138.656 76.7243 37.9291 69.4269 -24.4015 182.511 5.48391 62.4579 101.836 PRESSAVG: 25080 40.2886 100.469 65.2849 56.9366 -7.67131 45.8734 82.9766 12.3667 86.9408 GPRESSAVG: 25080 34.5324 91.3752 71.1316 56.8149 -3.46382 42.1973 77.825 4.73619 90.6901 TIMING: 25080 CPU: 75.8993, 0.0028916/step Wall: 75.8993, 0.00289161/step, 0.381467 hours remaining, 204.117188 MB of memory in use. ENERGY: 25080 725.8088 2074.3223 1987.5411 113.5402 -206312.3609 17814.8431 116.4778 0.0000 34167.8690 -149311.9587 298.3965 -183479.8277 -149211.0075 298.3206 -51.7877 -20.4069 558043.8517 39.8527 40.5862 PRESSURE: 25120 60.316 184.968 75.9926 149.204 365.207 53.5824 62.5538 53.9472 198.529 GPRESSURE: 25120 106.322 99.4336 -0.558485 254.572 338.599 14.617 64.1875 70.558 274.752 PRESSAVG: 25120 -111.059 60.7735 -57.5617 29.6852 86.5391 33.4977 -45.5569 15.4601 116.908 GPRESSAVG: 25120 -112.147 67.8812 -53.7561 34.5631 83.7521 34.9401 -42.89 22.6667 119.401 TIMING: 25120 CPU: 76.016, 0.00291825/step Wall: 76.016, 0.00291825/step, 0.38495 hours remaining, 204.117188 MB of memory in use. ENERGY: 25120 709.5180 2063.3420 1975.7604 115.7346 -206614.8361 18116.2377 107.3197 0.0000 34223.8373 -149303.0865 298.8853 -183526.9237 -149203.7142 297.4661 208.0173 239.8912 556766.2979 30.7960 30.3352 PRESSURE: 25160 115.731 156.544 94.4361 109.585 264.388 -108.55 3.02357 -26.2717 104.19 GPRESSURE: 25160 89.8716 109.435 193.552 107.243 342.008 -68.2491 -28.7057 -98.1331 161.839 PRESSAVG: 25160 52.7868 54.5675 104.27 15.6397 -38.4889 6.13175 41.9487 52.0048 16.5804 GPRESSAVG: 25160 61.9348 55.1118 105.583 7.7377 -41.4068 3.54298 47.836 44.1278 10.3936 TIMING: 25160 CPU: 76.1314, 0.0028851/step Wall: 76.1314, 0.0028851/step, 0.380545 hours remaining, 204.117188 MB of memory in use. ENERGY: 25160 692.9595 2043.7664 1996.0653 113.0609 -206374.1560 17918.8991 117.3177 0.0000 34148.6607 -149343.4264 298.2287 -183492.0871 -149247.1752 297.9347 161.4364 197.9063 556571.4090 10.2928 10.3072 PRESSURE: 25200 6.22117 70.0318 200.438 58.2524 297.093 -157.962 21.6971 -33.3843 -107.617 GPRESSURE: 25200 25.0338 43.6565 217.418 85.9644 323.278 -103.619 -43.407 -39.8179 -47.7335 PRESSAVG: 25200 -79.9518 38.4805 269.342 4.1277 153.645 -65.1945 123.501 44.1829 -47.9293 GPRESSAVG: 25200 -84.7824 45.4626 273.567 8.89518 152.992 -67.8582 117.559 60.4888 -42.8966 TIMING: 25200 CPU: 76.2484, 0.00292372/step Wall: 76.2484, 0.00292372/step, 0.385606 hours remaining, 204.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25200 751.2261 2049.0949 1978.5262 122.6817 -206199.9222 17982.8543 117.3198 0.0000 33876.1414 -149322.0778 295.8488 -183198.2192 -149224.9418 298.3955 65.2326 100.1928 556594.5123 8.5880 8.4376 PRESSURE: 25240 -12.3001 -92.7471 22.8326 -83.6949 -25.8121 -137.002 -57.8085 -26.8416 1.42861 GPRESSURE: 25240 15.3586 -129.047 2.31186 -84.3261 -12.4678 -100.987 -86.9037 -88.3024 57.9973 PRESSAVG: 25240 24.3262 31.6511 205.882 35.6195 -9.73809 -160.101 68.837 -37.9492 -56.7691 GPRESSAVG: 25240 23.1075 27.321 187.395 29.514 -6.96965 -161.459 74.4518 -54.8815 -57.9076 TIMING: 25240 CPU: 76.3635, 0.00287915/step Wall: 76.3635, 0.00287915/step, 0.379696 hours remaining, 204.117188 MB of memory in use. ENERGY: 25240 708.4705 2060.0013 2007.1673 113.2763 -206670.8057 17954.7023 104.3820 0.0000 34487.3113 -149235.4948 301.1863 -183722.8060 -149133.2188 298.6243 -12.2279 20.2960 556623.3584 -14.0603 -13.9233 PRESSURE: 25280 239.511 151.109 136.267 66.4393 -133.404 -209.333 134.077 -145.766 -8.87023 GPRESSURE: 25280 262.478 122.8 176.432 109.504 -104.117 -151.175 92.6357 -184.638 18.4685 PRESSAVG: 25280 121.957 68.4085 77.0481 35.3101 33.2679 -56.2191 44.397 27.0962 -61.7209 GPRESSAVG: 25280 124.981 66.4448 83.3024 40.3859 31.9667 -53.2631 41.5357 32.8891 -62.8347 TIMING: 25280 CPU: 76.4799, 0.00290776/step Wall: 76.4799, 0.00290776/step, 0.383436 hours remaining, 204.117188 MB of memory in use. ENERGY: 25280 742.5548 2021.0370 1994.9994 112.8353 -206575.1255 18023.3966 101.8260 0.0000 34294.2480 -149284.2284 299.5002 -183578.4764 -149187.5716 300.0892 32.4121 58.9430 556177.1799 31.1679 31.3710 PRESSURE: 25320 160.734 -78.8627 -91.5 -213.42 -70.5945 73.3561 20.9497 47.8597 -57.467 GPRESSURE: 25320 179.496 -65.7687 -105.722 -147.637 19.5581 117.062 15.2892 62.8168 -51.8783 PRESSAVG: 25320 16.157 59.3813 -56.5635 -60.5956 20.3919 10.0159 -2.57231 26.9433 -74.1854 GPRESSAVG: 25320 13.5404 56.7477 -61.1224 -61.3518 15.3872 1.99633 -2.78549 34.3683 -65.9435 TIMING: 25320 CPU: 76.5962, 0.00290864/step Wall: 76.5962, 0.00290864/step, 0.383521 hours remaining, 204.117188 MB of memory in use. ENERGY: 25320 726.5925 2057.3284 1980.1036 106.7937 -206487.0674 17946.4168 106.0169 0.0000 34267.5697 -149296.2459 299.2672 -183563.8156 -149199.3004 298.9340 10.8909 49.0586 556196.5158 -12.5455 -12.3386 PRESSURE: 25360 173.563 -17.926 22.0943 -141.356 57.7719 73.5208 92.0563 50.595 76.1745 GPRESSURE: 25360 235.11 63.0283 138.199 -168.598 69.8913 90.5493 75.2252 69.0434 107.823 PRESSAVG: 25360 88.7287 35.8747 -105.569 -99.2963 62.3111 -14.0583 0.300512 -45.8087 -53.9166 GPRESSAVG: 25360 88.1343 41.7712 -86.5299 -88.3629 69.8088 -15.9447 -4.76926 -50.204 -59.1568 TIMING: 25360 CPU: 76.7112, 0.00287371/step Wall: 76.7111, 0.00287371/step, 0.378882 hours remaining, 204.117188 MB of memory in use. ENERGY: 25360 750.5303 2064.3602 1983.3719 110.8208 -206864.1086 18303.8267 115.4611 0.0000 34281.0543 -149254.6833 299.3850 -183535.7376 -149153.2483 298.8370 102.5030 137.6083 556107.9454 32.3744 32.9288 PRESSURE: 25400 -166.897 82.1524 18.6909 49.9348 285.793 88.8366 25.272 132.384 -411.529 GPRESSURE: 25400 -71.1858 98.5675 -61.0161 22.3658 283.653 44.3442 30.1766 193.094 -394.668 PRESSAVG: 25400 24.6627 15.2589 0.419989 -64.0511 157.534 75.1085 29.6227 87.8484 -181.355 GPRESSAVG: 25400 31.7082 19.5607 -10.4391 -71.4995 148.872 76.6722 39.5607 97.2645 -178.654 TIMING: 25400 CPU: 76.8281, 0.00292485/step Wall: 76.8281, 0.00292485/step, 0.385593 hours remaining, 204.117188 MB of memory in use. ENERGY: 25400 760.4718 2011.6730 2004.4542 136.1165 -206431.0415 18022.9171 117.5779 0.0000 34138.9719 -149238.8591 298.1441 -183377.8309 -149145.5365 299.0404 -97.5444 -60.7337 556407.8564 0.2805 0.6420 PRESSURE: 25440 -170.998 -89.9987 -24.6172 0.165535 292.483 -85.985 34.2778 17.4896 38.1015 GPRESSURE: 25440 -103.707 75.1868 21.2753 -54.4722 224.692 -154.029 19.8887 92.1045 127.905 PRESSAVG: 25440 -41.8378 -33.0116 14.5353 -5.82936 135.751 -95.0247 40.3272 0.638923 -4.07293 GPRESSAVG: 25440 -48.1679 -45.287 11.5846 -4.91899 138.284 -85.1611 36.5711 -10.4634 -0.948795 TIMING: 25440 CPU: 76.9435, 0.00288428/step Wall: 76.9435, 0.00288428/step, 0.380213 hours remaining, 204.117188 MB of memory in use. ENERGY: 25440 717.3498 2060.8098 1976.7534 121.4296 -206368.6000 17950.0203 119.3293 0.0000 34177.9649 -149244.9428 298.4847 -183422.9077 -149150.0115 298.8416 53.1955 82.9635 555821.2791 29.9467 29.7225 PRESSURE: 25480 -147.548 -12.2776 -184.185 118.399 -86.1852 23.3501 -88.5185 126.381 -261.161 GPRESSURE: 25480 -158.549 30.7959 -146.97 112.091 -33.3959 1.47435 -89.5861 175.31 -199.328 PRESSAVG: 25480 -92.4175 5.36197 -56.3531 130.894 119.787 17.4823 27.2862 117.107 -64.6446 GPRESSAVG: 25480 -95.5353 14.9599 -59.1903 125.18 123.575 20.4655 30.825 107.355 -66.372 TIMING: 25480 CPU: 77.0595, 0.00289956/step Wall: 77.0595, 0.00289956/step, 0.382194 hours remaining, 204.117188 MB of memory in use. ENERGY: 25480 727.9016 2103.5380 1983.6568 114.6478 -206102.7965 17747.2204 109.7037 0.0000 34070.4126 -149245.7156 297.5454 -183316.1282 -149149.4584 298.1009 -164.9646 -130.4243 556829.5740 -12.4250 -12.7775 PRESSURE: 25520 284.726 -189.939 -80.4429 -78.6318 -13.0529 -144.555 -44.9707 -93.4969 -192.66 GPRESSURE: 25520 286.549 -232.71 -119.488 -127.025 4.08606 -142.745 2.31253 -34.7472 -125.319 PRESSAVG: 25520 67.154 -83.5575 -9.55824 44.4581 -74.2204 42.1749 59.305 112.218 -63.4608 GPRESSAVG: 25520 69.4294 -79.3681 -1.03545 40.4347 -75.1989 32.8029 56.0759 129.058 -65.3813 TIMING: 25520 CPU: 77.1758, 0.00290827/step Wall: 77.1758, 0.00290827/step, 0.38331 hours remaining, 204.117188 MB of memory in use. ENERGY: 25520 731.4423 2112.8919 2016.6333 111.1261 -206295.9873 17809.2676 107.4717 0.0000 34158.6025 -149248.5520 298.3156 -183407.1545 -149155.1362 297.9234 26.3377 55.1053 556466.5958 -23.5090 -23.7169 PRESSURE: 25560 7.98963 -66.2478 51.125 17.1129 3.75716 -108.363 62.6697 -64.6272 -12.4986 GPRESSURE: 25560 46.4277 -73.246 0.543109 105.861 37.7706 -40.6023 102.622 -120.728 23.11 PRESSAVG: 25560 111.473 -106.902 -141.834 -8.88952 200.539 -111.353 -112.331 -65.8967 -35.5178 GPRESSAVG: 25560 113.438 -113.566 -150.295 4.83826 197.473 -106.35 -104.898 -82.7468 -33.9223 TIMING: 25560 CPU: 77.2913, 0.00288691/step Wall: 77.2913, 0.00288691/step, 0.380462 hours remaining, 204.117188 MB of memory in use. ENERGY: 25560 739.5292 2113.2328 2029.7235 138.3031 -206489.9202 17894.6701 106.6857 0.0000 34308.0772 -149159.6986 299.6210 -183467.7758 -149056.8616 298.7664 -0.2506 35.7694 556010.7442 92.1647 92.3296 PRESSURE: 25600 -200.467 -99.7924 -6.85722 -79.0528 241.134 -105.572 41.969 -104.773 -31.692 GPRESSURE: 25600 -125.774 -55.8117 -37.4377 -151.565 270.06 -112.659 -56.79 -25.9622 -30.9339 PRESSAVG: 25600 -70.6241 13.1112 18.5519 54.3705 79.3533 -177.171 38.3682 -140.102 69.5824 GPRESSAVG: 25600 -70.3648 7.63841 26.2198 44.1916 79.7262 -178.291 33.6812 -124.548 69.7184 TIMING: 25600 CPU: 77.4072, 0.00289667/step Wall: 77.4072, 0.00289667/step, 0.381717 hours remaining, 204.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 25600 748.2176 2043.1842 2009.0934 109.1650 -206233.9816 17818.2260 112.5314 0.0000 34238.3271 -149155.2370 299.0118 -183393.5641 -149054.6646 298.8760 2.9915 37.7839 555200.1682 26.1039 26.3599 PRESSURE: 25640 -209.693 70.856 43.9723 17.3868 -191.475 149.392 59.2573 46.4455 -189.502 GPRESSURE: 25640 -201.867 162.627 73.2609 11.3377 -149.716 61.813 58.5428 172.371 -133.236 PRESSAVG: 25640 -170.241 22.5168 -30.4021 1.72992 48.2568 17.4439 -1.45362 -44.585 36.258 GPRESSAVG: 25640 -171.953 26.6365 -37.4893 0.738987 53.2973 9.44911 -5.36039 -45.1041 34.3816 TIMING: 25640 CPU: 77.5225, 0.00288225/step Wall: 77.5225, 0.00288225/step, 0.379784 hours remaining, 204.117188 MB of memory in use. ENERGY: 25640 737.7757 2066.9564 1974.7960 127.7154 -205871.8192 17456.4582 121.0473 0.0000 34233.5957 -149153.4744 298.9705 -183387.0701 -149050.0677 298.5718 -196.8902 -161.6063 555806.7197 -28.5752 -28.0914 PRESSURE: 25680 -221.18 221.077 38.5989 192.613 -38.9162 135.95 67.8521 -33.1651 -201.365 GPRESSURE: 25680 -240.733 173.507 130.028 218.266 42.7459 129.358 16.0773 -57.0881 -165.482 PRESSAVG: 25680 -2.45719 47.1795 1.86503 1.01505 26.7739 108.987 27.0764 -25.0306 -101.835 GPRESSAVG: 25680 -2.21998 49.229 11.1315 11.5841 25.0424 116.488 28.26 -30.4963 -99.9677 TIMING: 25680 CPU: 77.6388, 0.00290793/step Wall: 77.6388, 0.00290793/step, 0.383136 hours remaining, 204.117188 MB of memory in use. ENERGY: 25680 769.2715 2089.7082 2007.1004 121.6931 -206047.0275 17696.8713 117.8896 0.0000 34170.6628 -149073.8304 298.4209 -183244.4933 -148972.3774 298.6577 -153.8204 -121.1563 555689.9890 -25.8395 -25.7151 PRESSURE: 25720 140.891 -57.3011 -52.4764 3.61413 -239.19 -13.9071 -10.0589 -242.458 205.434 GPRESSURE: 25720 183.518 -126.549 -83.729 6.33029 -217.47 32.2651 31.1934 -257.756 232.85 PRESSAVG: 25720 -56.8472 52.7854 -84.1618 72.4149 -20.7751 80.0968 -36.9809 -139.653 115.709 GPRESSAVG: 25720 -49.2343 44.2549 -89.6961 69.6862 -23.0817 76.0177 -33.9223 -141.417 110.066 TIMING: 25720 CPU: 77.755, 0.00290476/step Wall: 77.755, 0.00290476/step, 0.382686 hours remaining, 204.117188 MB of memory in use. ENERGY: 25720 764.2783 2066.6675 2006.9580 112.0611 -206498.4933 18172.5102 109.5496 0.0000 34244.3531 -149022.1154 299.0645 -183266.4685 -148922.7223 298.5664 35.7119 66.2993 555664.3087 12.6956 12.5833 PRESSURE: 25760 102.649 51.6036 -80.3321 149.717 202.329 64.7194 -99.2374 -41.4724 295.726 GPRESSURE: 25760 152.933 -30.3914 -75.6895 239.299 215.226 58.6966 -118.05 92.4883 312.463 PRESSAVG: 25760 -2.62133 -78.0901 -105.31 16.5545 -54.0979 45.4354 -101.803 -132.114 18.1255 GPRESSAVG: 25760 -0.505644 -71.7544 -114.131 15.7511 -64.5196 43.0411 -93.7039 -131.505 26.8061 TIMING: 25760 CPU: 77.8715, 0.00291415/step Wall: 77.8715, 0.00291415/step, 0.383891 hours remaining, 204.117188 MB of memory in use. ENERGY: 25760 686.1503 2058.4144 2003.0428 121.3208 -206313.5256 18079.2732 109.0591 0.0000 34251.8900 -149004.3751 299.1303 -183256.2651 -148912.1562 299.6231 200.2347 226.8737 556113.5608 -12.8646 -12.7397 PRESSURE: 25800 -42.2788 202.963 -90.5954 214.755 145.894 -99.6163 -86.0122 1.98558 240.755 GPRESSURE: 25800 -37.551 141.543 -84.4208 213.456 237.359 -48.1234 -85.983 -8.30697 247.918 PRESSAVG: 25800 -192.501 5.04947 3.79241 49.825 -32.1858 65.2896 -4.3544 66.1203 165.828 GPRESSAVG: 25800 -199.552 -2.44901 12.5376 44.8821 -20.9882 77.3121 -15.2493 62.6784 162.399 TIMING: 25800 CPU: 77.9889, 0.00293337/step Wall: 77.9889, 0.00293337/step, 0.38639 hours remaining, 204.117188 MB of memory in use. ENERGY: 25800 732.2411 2094.9222 1992.9804 118.2008 -206061.5955 17896.9525 110.2859 0.0000 34109.9284 -149006.0843 297.8905 -183116.0127 -148912.3873 298.6843 114.7899 149.2422 556240.1641 -19.6198 -19.3807 PRESSURE: 25840 -76.025 -16.8187 -49.9449 -46.5863 -80.0571 -197.606 9.09759 15.1642 -330.998 GPRESSURE: 25840 18.9438 -57.8709 -75.4168 -31.9481 -115.066 -156.514 -15.8691 31.7529 -288.478 PRESSAVG: 25840 -52.0574 23.6814 15.5757 14.8902 158.267 -115.136 42.7357 57.28 -9.24941 GPRESSAVG: 25840 -56.3432 26.1911 8.37438 19.4836 163.183 -123.098 42.5599 63.0042 -10.6365 TIMING: 25840 CPU: 78.1056, 0.00291723/step Wall: 78.1056, 0.00291723/step, 0.384232 hours remaining, 204.117188 MB of memory in use. ENERGY: 25840 759.2174 2038.0787 2001.9494 115.0714 -206026.3543 17723.5579 114.2404 0.0000 34220.5182 -149053.7209 298.8563 -183274.2391 -148954.1425 299.0934 -162.3599 -128.2001 556615.5760 32.3199 32.0677 PRESSURE: 25880 -88.28 -102.982 -218.176 -149.122 -292.107 -130.615 -96.2821 49.6906 -193.005 GPRESSURE: 25880 -144.912 -7.28126 -126.29 -180.924 -196.125 -139.934 -76.0146 1.97471 -148.356 PRESSAVG: 25880 -73.4335 1.45675 -120.641 -36.2379 76.7338 -147.365 -37.3334 66.2555 -54.2883 GPRESSAVG: 25880 -69.59 11.3015 -117.458 -38.6799 67.0064 -150.34 -35.495 68.2002 -49.5355 TIMING: 25880 CPU: 78.2234, 0.00294721/step Wall: 78.2234, 0.00294721/step, 0.388147 hours remaining, 204.117188 MB of memory in use. ENERGY: 25880 725.6963 2084.1739 2023.8524 118.3706 -205934.6767 17452.0065 113.4620 0.0000 34403.0946 -149014.0205 300.4508 -183417.1150 -148914.2431 300.0901 -191.1307 -163.1308 556820.1634 -16.9960 -17.3730 PRESSURE: 25920 -169.523 47.1936 -16.8533 -27.8539 78.2901 5.038 156.211 109.342 -45.8311 GPRESSURE: 25920 -99.2219 -29.0183 -37.9101 48.6317 106.048 50.1594 144.161 232.266 -47.0234 PRESSAVG: 25920 -67.2165 -17.7905 -119.403 -83.3015 50.9972 -128.445 24.0555 15.7559 -49.3027 GPRESSAVG: 25920 -66.9222 -19.9598 -117.553 -83.8001 56.6349 -123.867 26.0515 4.05679 -54.6831 TIMING: 25920 CPU: 78.3395, 0.00290007/step Wall: 78.3395, 0.00290008/step, 0.381908 hours remaining, 204.117188 MB of memory in use. ENERGY: 25920 736.9635 2140.8816 1998.6133 103.0564 -206057.8830 17692.4100 117.0721 0.0000 34228.9668 -149039.9193 298.9301 -183268.8861 -148946.0407 299.8884 -45.6879 -13.3990 555765.3317 -21.8407 -21.6568 PRESSURE: 25960 -28.382 -64.9651 -250.781 -144.462 -216.584 10.0318 -49.7333 -20.7319 -218.095 GPRESSURE: 25960 -28.1483 -98.2623 -299.478 -91.8744 -165.357 77.3841 -86.7245 -49.5815 -160.276 PRESSAVG: 25960 111.651 103.72 -156.336 27.7207 -62.2553 37.4416 46.8273 68.8683 -47.0601 GPRESSAVG: 25960 113.295 102.073 -159.866 36.2629 -64.1332 36.1043 40.6761 78.7496 -47.7199 TIMING: 25960 CPU: 78.4549, 0.00288514/step Wall: 78.4549, 0.00288514/step, 0.379909 hours remaining, 204.117188 MB of memory in use. ENERGY: 25960 716.8771 2053.2204 1976.4491 114.9539 -205933.3143 17540.9868 115.8216 0.0000 34390.2505 -149024.7549 300.3386 -183415.0054 -148922.6502 300.2681 -154.3537 -117.9271 556676.4806 0.7785 0.4806 PRESSURE: 26000 -201.754 -109.415 -182.941 -164.088 143.039 -114.009 -73.9883 -185.635 69.4869 GPRESSURE: 26000 -89.9152 -84.9185 -126.681 -165.484 162.597 -72.1524 -127.107 -197.065 46.1393 PRESSAVG: 26000 7.51003 -81.9809 -258.599 -158.391 84.2478 -56.3584 -83.3802 -108.011 68.5351 GPRESSAVG: 26000 1.38732 -81.3276 -252.321 -162.312 88.7963 -55.2989 -79.7792 -113.968 69.7803 TIMING: 26000 CPU: 78.5728, 0.00294909/step Wall: 78.5728, 0.00294909/step, 0.388297 hours remaining, 204.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26000 734.3779 2050.3554 1996.2800 114.8561 -206290.2064 17831.9313 117.2740 0.0000 34477.0557 -148968.0761 301.0967 -183445.1317 -148872.6361 300.1851 3.5908 39.6071 556143.8650 53.4310 53.3213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26040 -99.1089 115.264 -185.517 131.5 29.5396 127.425 -183.921 48.2059 -22.3629 GPRESSURE: 26040 -85.6789 111.4 -214.039 110.122 46.4505 137.916 -185.911 48.904 42.8979 PRESSAVG: 26040 -60.839 4.87558 -94.9927 -16.0139 72.7759 89.9334 -63.4109 5.61612 -85.905 GPRESSAVG: 26040 -55.9064 1.69324 -104.861 -12.9144 62.6499 84.4192 -58.0904 7.39454 -80.3902 TIMING: 26040 CPU: 78.7047, 0.00329707/step Wall: 78.7047, 0.00329707/step, 0.434077 hours remaining, 204.117188 MB of memory in use. ENERGY: 26040 742.3227 2101.2776 1991.1567 128.4464 -206378.2074 18073.2304 108.8040 0.0000 34269.3995 -148963.5701 299.2832 -183232.9696 -148877.2214 299.7274 -30.6441 1.2232 556773.8445 -24.6561 -24.5489 PRESSURE: 26080 38.8563 -179.033 -61.9329 -183.013 39.8685 -42.8305 -43.132 -49.1846 -7.5259 GPRESSURE: 26080 113.452 -252.015 -50.6602 -98.2847 45.0958 -4.57789 -56.3778 -2.7382 16.5691 PRESSAVG: 26080 -59.2777 -60.4304 -66.3372 -49.5087 3.72768 13.0087 -61.4828 -21.3317 58.2673 GPRESSAVG: 26080 -63.023 -68.0348 -64.2235 -51.6393 14.0431 17.5699 -67.7478 -15.7398 51.0128 TIMING: 26080 CPU: 78.8211, 0.00291078/step Wall: 78.8211, 0.00291078/step, 0.383188 hours remaining, 204.117188 MB of memory in use. ENERGY: 26080 705.0070 2115.3786 1986.9215 120.4120 -206090.2075 17869.8550 112.9702 0.0000 34243.5788 -148936.0844 299.0577 -183179.6633 -148838.2127 299.5842 23.7330 58.3724 557217.1453 0.9058 0.6776 PRESSURE: 26120 -239.771 -71.208 -57.9713 -112.095 -41.15 79.9732 -22.1586 105.827 -154.556 GPRESSURE: 26120 -183.155 -55.9994 -109.448 -61.4223 -48.6105 34.0485 -17.026 120.897 -108.657 PRESSAVG: 26120 84.9129 -59.2329 -90.1177 -91.3302 -83.73 48.2396 -68.6722 59.3645 -31.2926 GPRESSAVG: 26120 86.6787 -55.4962 -80.0674 -94.4865 -82.6574 48.2709 -78.022 55.0955 -35.5952 TIMING: 26120 CPU: 78.9382, 0.00292567/step Wall: 78.9382, 0.00292567/step, 0.385116 hours remaining, 204.117188 MB of memory in use. ENERGY: 26120 748.1907 2092.2719 2016.5062 113.6021 -206034.4117 17734.7221 114.8693 0.0000 34212.4479 -149001.8015 298.7858 -183214.2494 -148903.7686 298.5123 -145.1591 -113.4741 557798.7464 -10.0366 -10.5246 PRESSURE: 26160 42.0416 3.27097 -199.068 -5.02997 -216.298 137.035 -112.326 104.169 -6.13644 GPRESSURE: 26160 52.2716 -31.424 -125.871 40.7338 -90.953 139.685 -76.1624 73.4682 -45.9178 PRESSAVG: 26160 -3.83492 -41.0696 -182.494 -52.0038 -43.4686 86.4912 -114.674 95.0142 40.9922 GPRESSAVG: 26160 -13.247 -28.0598 -191.184 -61.0654 -36.5031 88.9758 -98.9134 90.6011 42.2042 TIMING: 26160 CPU: 79.0571, 0.00297252/step Wall: 79.0571, 0.00297252/step, 0.39125 hours remaining, 204.117188 MB of memory in use. ENERGY: 26160 754.7549 2011.8454 2000.7438 113.4411 -206158.8858 17818.2678 104.5421 0.0000 34253.5962 -149101.6946 299.1452 -183355.2907 -149002.2673 298.8397 -60.1308 -28.1997 556278.3776 -2.1038 -2.5153 PRESSURE: 26200 249.226 -63.8242 -119.32 -95.3594 161.969 140.845 -106.844 -14.7269 -58.7183 GPRESSURE: 26200 247.482 -48.123 -174.551 -111.062 218.149 157.215 -116.247 -10.4833 -12.5422 PRESSAVG: 26200 34.9728 -37.5882 -77.2901 -60.828 37.1022 250.702 -28.0952 154.863 -27.1239 GPRESSAVG: 26200 39.1118 -54.7538 -77.6254 -50.85 29.9227 250.44 -28.0509 159.083 -24.2936 TIMING: 26200 CPU: 79.174, 0.00292329/step Wall: 79.174, 0.0029233/step, 0.384738 hours remaining, 204.117188 MB of memory in use. ENERGY: 26200 724.5965 2010.5377 2002.4683 111.8657 -206007.0922 17745.4775 105.4466 0.0000 34100.0519 -149206.6479 297.8042 -183306.6998 -149110.2762 298.0459 117.4922 151.0294 555846.7899 14.9837 14.9136 PRESSURE: 26240 114.468 -50.3055 122.052 -72.572 -17.5911 211.921 21.8122 98.7995 -52.0941 GPRESSURE: 26240 162.118 -69.4385 132.786 -85.5774 35.578 206.466 -78.2191 166.813 -41.4828 PRESSAVG: 26240 110.587 54.4877 -65.5593 22.7636 135.612 121.95 -111.995 -29.267 -128.726 GPRESSAVG: 26240 113.076 60.9891 -59.0904 16.6767 134.151 115.045 -119.548 -26.8318 -129.344 TIMING: 26240 CPU: 79.2934, 0.00298417/step Wall: 79.2934, 0.00298416/step, 0.392716 hours remaining, 204.117188 MB of memory in use. ENERGY: 26240 721.2578 2081.2264 1996.3737 106.5634 -206669.2470 18034.3086 114.9445 0.0000 34393.2877 -149221.2848 300.3651 -183614.5726 -149126.4235 299.0599 14.9275 52.0710 555547.9856 39.1573 39.2941 PRESSURE: 26280 2.499 92.721 1.06896 133.462 7.09985 -189.621 -106.495 -193.354 -84.4048 GPRESSURE: 26280 33.4321 66.384 -0.530497 193.603 41.1422 -183.111 -76.2544 -214.705 -50.5868 PRESSAVG: 26280 -37.7561 17.575 -4.28714 24.7917 168.644 89.7701 -103.484 30.2577 -275.195 GPRESSAVG: 26280 -31.7918 12.1612 -6.98514 23.2623 164.731 99.7701 -106.303 23.2433 -276.436 TIMING: 26280 CPU: 79.4109, 0.00293787/step Wall: 79.4109, 0.00293787/step, 0.386591 hours remaining, 204.117188 MB of memory in use. ENERGY: 26280 703.0326 2053.8085 2020.8062 115.7646 -206501.1468 17843.3773 104.6066 0.0000 34426.6162 -149233.1350 300.6562 -183659.7511 -149138.2865 300.2382 -24.9353 7.9958 554973.4153 -48.1025 -47.8323 PRESSURE: 26320 -175.398 22.4077 98.9128 113.267 303.618 48.5979 -63.7315 77.1063 345.076 GPRESSURE: 26320 -106.019 1.82191 86.9783 59.9635 356.948 129.037 -74.0544 16.7596 320.59 PRESSAVG: 26320 -52.0903 -82.1891 183.508 -6.95951 2.29565 -45.4548 51.2764 -6.83577 189.638 GPRESSAVG: 26320 -51.6196 -93.2897 180.699 9.39651 0.85755 -57.5496 64.246 -3.9488 189.859 TIMING: 26320 CPU: 79.5288, 0.00294932/step Wall: 79.5288, 0.00294932/step, 0.388065 hours remaining, 204.117188 MB of memory in use. ENERGY: 26320 704.2766 2081.0449 1989.3941 112.8182 -206357.7809 18100.7839 112.5104 0.0000 34021.2170 -149235.7357 297.1157 -183256.9527 -149149.3368 298.9011 157.7655 190.5065 555290.3539 46.6146 46.3656 PRESSURE: 26360 -410.364 38.4858 63.4722 73.6286 -465.166 119.253 -50.7705 78.0035 65.8254 GPRESSURE: 26360 -335.571 76.474 63.1983 -13.4099 -435.918 138.51 -6.56675 -3.03226 71.5459 PRESSAVG: 26360 -40.5378 -131.966 -28.4182 -67.9356 -4.3786 10.9739 -174.788 5.26999 3.71888 GPRESSAVG: 26360 -43.0655 -121.283 -21.4269 -76.7951 -8.56151 19.1477 -184.701 5.69342 9.61834 TIMING: 26360 CPU: 79.6448, 0.00289774/step Wall: 79.6448, 0.00289774/step, 0.381246 hours remaining, 204.117188 MB of memory in use. ENERGY: 26360 752.7312 2075.4156 1993.5380 118.4393 -205841.9791 17524.2726 117.7438 0.0000 34067.1402 -149192.6984 297.5168 -183259.8386 -149101.5454 298.9911 -269.9014 -233.3144 556577.0958 -13.7325 -14.0029 PRESSURE: 26400 -227.25 -16.6756 211.692 18.8154 -62.6513 -43.2618 176.042 -98.9851 -75.5848 GPRESSURE: 26400 -244.015 -62.3994 170.885 31.223 21.0383 -24.9844 183.389 -93.4269 -38.8214 PRESSAVG: 26400 14.5619 83.1804 92.4669 111.794 -86.8896 109.252 13.7014 46.6962 175.466 GPRESSAVG: 26400 10.9458 86.538 90.7429 105.822 -80.0117 102.87 12.59 49.9908 171.823 TIMING: 26400 CPU: 79.7614, 0.00291616/step Wall: 79.7614, 0.00291616/step, 0.383637 hours remaining, 204.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26400 729.4031 2034.9859 2000.5574 111.8889 -206103.0184 17674.3789 113.9624 0.0000 34196.9006 -149240.9413 298.6500 -183437.8419 -149145.1197 298.4501 -121.8287 -87.2661 555874.7259 34.3793 34.2525 PRESSURE: 26440 49.9953 4.88209 216.71 101.749 50.0151 32.1221 223.122 29.8636 -217.425 GPRESSURE: 26440 147.858 -3.84841 243.712 111.207 60.5077 -15.3284 204.296 36.3998 -221.921 PRESSAVG: 26440 -7.38314 -8.22865 149.642 53.6068 -5.71627 53.853 144.411 32.9803 42.4046 GPRESSAVG: 26440 -5.89076 -0.0484523 147.036 58.3251 -4.01105 54.3928 139.808 35.1263 39.0375 TIMING: 26440 CPU: 79.8777, 0.00290863/step Wall: 79.8777, 0.00290863/step, 0.382614 hours remaining, 204.117188 MB of memory in use. ENERGY: 26440 741.7017 2047.6639 1992.9627 112.6186 -206170.4126 17713.9708 116.7221 0.0000 34207.3848 -149237.3880 298.7416 -183444.7728 -149143.1172 299.3271 -39.1382 -4.5183 555362.2034 9.7684 9.7119 PRESSURE: 26480 -3.50114 -262.444 -81.9632 -134.155 -8.83023 -13.1748 -104.405 39.0846 -58.1896 GPRESSURE: 26480 87.5768 -220.563 -77.0588 -149.263 47.3141 -5.06863 -59.2195 14.7177 -102.05 PRESSAVG: 26480 -14.0489 -95.341 69.9131 25.7125 86.3167 18.226 74.0907 44.2561 -166.292 GPRESSAVG: 26480 -12.0863 -106.829 64.6222 31.9778 82.7449 25.9854 81.1505 35.8646 -166.306 TIMING: 26480 CPU: 79.9946, 0.00292058/step Wall: 79.9946, 0.00292058/step, 0.384153 hours remaining, 204.117188 MB of memory in use. ENERGY: 26480 740.4379 2006.1650 1987.0333 105.9747 -206459.8513 17800.8106 119.3183 0.0000 34466.2502 -149233.8612 301.0023 -183700.1114 -149131.7779 298.7454 -23.5070 10.9468 555845.9963 -31.3415 -31.8826 PRESSURE: 26520 -169.914 60.091 -9.96503 158.338 196.23 -99.7534 -76.1317 -67.7637 -72.8564 GPRESSURE: 26520 -110.859 59.8495 -4.35412 100.013 208.113 -55.8913 -133.636 -79.1132 -37.8585 PRESSAVG: 26520 135.101 -78.8952 86.9557 39.0325 59.1509 -106.271 34.0196 -52.1145 -102.972 GPRESSAVG: 26520 130.829 -72.9812 89.8266 26.0946 59.1384 -105.819 28.3591 -50.6871 -97.2415 TIMING: 26520 CPU: 80.1106, 0.00290143/step Wall: 80.1106, 0.00290144/step, 0.381603 hours remaining, 204.117188 MB of memory in use. ENERGY: 26520 737.3930 2007.9071 1988.3363 108.4586 -206124.0258 17663.6485 116.5119 0.0000 34306.2556 -149195.5147 299.6051 -183501.7703 -149094.4713 298.8855 -15.5132 19.7985 555422.6409 30.4267 30.9086 PRESSURE: 26560 -197.473 41.7211 93.9066 65.6881 -291.675 -57.7974 12.3588 -20.7492 -312.464 GPRESSURE: 26560 -125.022 36.6273 92.9364 40.5398 -274.669 -65.0102 -13.974 -21.159 -302.828 PRESSAVG: 26560 26.7142 13.0133 42.8392 72.7775 21.5156 -86.291 -41.4731 -58.7343 -87.2665 GPRESSAVG: 26560 29.693 10.222 47.4462 77.1309 21.1136 -97.5622 -45.4749 -53.2863 -88.9332 TIMING: 26560 CPU: 80.2265, 0.00289591/step Wall: 80.2265, 0.0028959/step, 0.380844 hours remaining, 204.117188 MB of memory in use. ENERGY: 26560 771.7130 2046.9186 1944.1212 110.6484 -205782.0779 17485.6385 113.2242 0.0000 34136.9655 -149172.8486 298.1266 -183309.8141 -149077.0071 298.2963 -267.2039 -234.1730 556522.7136 -13.0122 -12.7089 PRESSURE: 26600 -20.9187 -49.8248 69.7487 -152.55 -181.294 -47.9224 5.76708 -25.1166 303.473 GPRESSURE: 26600 54.8477 -13.4365 82.6302 -184.399 -122.996 -21.5408 -47.2046 -27.0913 276.141 PRESSAVG: 26600 -94.0762 -4.60127 95.0182 -51.3476 -21.3612 -33.9356 26.9745 -7.1927 -6.10114 GPRESSAVG: 26600 -96.8784 2.35756 96.4048 -56.1971 -17.3003 -29.6761 29.6934 -8.96282 -4.97496 TIMING: 26600 CPU: 80.3422, 0.00289347/step Wall: 80.3422, 0.00289347/step, 0.380491 hours remaining, 204.117188 MB of memory in use. ENERGY: 26600 740.1224 2018.5735 1982.8484 100.3900 -206438.9649 18005.2355 122.6486 0.0000 34400.0877 -149069.0586 300.4245 -183469.1463 -148977.2792 298.7063 33.7534 69.3309 555206.8070 -40.5128 -39.7179 PRESSURE: 26640 115.822 101.936 2.35012 -37.4374 81.0857 -41.6917 -49.2294 -14.0404 -116.635 GPRESSURE: 26640 128.137 59.5551 3.06344 -36.2372 118.454 -21.1556 -61.2309 -19.4344 -59.5456 PRESSAVG: 26640 79.6529 97.6909 127.195 -29.8333 131.618 -60.5635 69.0034 -23.1164 4.05782 GPRESSAVG: 26640 76.6309 89.0811 134.296 -18.9849 133.389 -53.6281 67.2621 -20.8492 4.38256 TIMING: 26640 CPU: 80.4597, 0.00293755/step Wall: 80.4597, 0.00293754/step, 0.386254 hours remaining, 204.117188 MB of memory in use. ENERGY: 26640 722.2927 2112.4190 1957.9712 107.7725 -206223.1772 17980.5649 118.6082 0.0000 34161.0167 -149062.5320 298.3367 -183223.5487 -148958.4762 299.3677 26.7577 62.3485 555419.8718 71.7762 71.4673 PRESSURE: 26680 -123.914 114.789 152.627 -5.52686 -155.952 2.79975 72.4872 -35.2695 -60.0154 GPRESSURE: 26680 -108.088 131.026 155.078 28.7053 -121.903 -1.7521 27.9328 -18.446 -11.49 PRESSAVG: 26680 -21.7623 157.661 32.6654 27.7297 12.7062 93.6181 -30.7098 62.4462 -41.9264 GPRESSAVG: 26680 -19.2227 156.913 35.0761 27.7763 13.7152 85.9758 -26.36 54.8122 -45.2936 TIMING: 26680 CPU: 80.5761, 0.00291016/step Wall: 80.5761, 0.00291016/step, 0.382621 hours remaining, 204.117188 MB of memory in use. ENERGY: 26680 736.2586 2066.4368 1996.1631 113.3624 -206052.0487 17753.7057 113.1350 0.0000 34225.7081 -149047.2792 298.9016 -183272.9873 -148945.5529 298.9185 -113.2936 -80.4937 555695.8409 -16.9942 -16.9337 PRESSURE: 26720 67.9213 -23.7411 -193.046 -20.3704 266.385 58.3167 -196.212 28.641 -22.9319 GPRESSURE: 26720 48.5217 -16.1459 -95.9173 -32.7972 259.372 68.6063 -278.593 6.38457 95.9533 PRESSAVG: 26720 28.3714 122.955 -22.4013 68.0439 48.2302 91.5563 -73.3703 63.4886 9.13376 GPRESSAVG: 26720 36.8482 131.185 -39.5358 63.7973 37.6982 97.4211 -65.9497 65.4975 11.5312 TIMING: 26720 CPU: 80.6922, 0.00290124/step Wall: 80.6922, 0.00290124/step, 0.381417 hours remaining, 204.117188 MB of memory in use. ENERGY: 26720 714.2514 2063.7019 1978.8465 114.6627 -206153.4920 17942.5216 107.3804 0.0000 34141.1024 -149091.0252 298.1627 -183232.1276 -148994.2709 298.2383 103.7914 134.6157 555835.0776 28.5784 28.6925 PRESSURE: 26760 51.2702 -63.1105 -111.456 11.2094 -222.617 19.4035 -99.1054 -44.0286 294.821 GPRESSURE: 26760 114.144 -98.8733 -55.6092 32.5249 -179.797 -26.9123 -143.241 -46.1706 292.279 PRESSAVG: 26760 -68.6185 -42.532 -64.2618 -0.0290502 45.2772 1.54134 -45.2953 -37.6605 38.4299 GPRESSAVG: 26760 -74.4026 -46.8319 -61.627 3.34794 50.5317 -7.47462 -53.7189 -40.8998 41.051 TIMING: 26760 CPU: 80.8087, 0.00291234/step Wall: 80.8087, 0.00291234/step, 0.382843 hours remaining, 204.117188 MB of memory in use. ENERGY: 26760 717.4773 2081.2680 1978.4566 111.0957 -206230.5067 17823.1376 112.4991 0.0000 34251.8765 -149154.6959 299.1302 -183406.5724 -149053.4901 297.9631 41.1581 75.5421 556897.6238 5.0295 5.7267 PRESSURE: 26800 -165.416 -76.6412 3.77501 -17.9319 0.470518 24.4581 19.7643 -75.2379 13.4124 GPRESSURE: 26800 -145.447 -82.5971 -5.91171 18.3066 15.9439 -55.1167 28.8625 -38.4821 74.5256 PRESSAVG: 26800 -12.8809 -28.2615 -70.4654 41.3594 -23.8778 -18.094 -60.2915 -89.6262 84.2394 GPRESSAVG: 26800 -10.5981 -28.9781 -67.082 33.9282 -25.9997 -10.9314 -48.4752 -83.2653 82.6839 TIMING: 26800 CPU: 80.9263, 0.00294052/step Wall: 80.9263, 0.00294053/step, 0.386516 hours remaining, 204.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 26800 746.0061 2049.2519 1967.2599 120.2056 -205966.0687 17660.2384 113.3439 0.0000 34209.5891 -149100.1737 298.7609 -183309.7628 -149000.8724 298.6906 -50.5112 -18.3259 556984.4344 15.8269 15.3620 PRESSURE: 26840 -49.7156 -68.2206 -73.6403 -22.3949 -62.6175 -10.1519 -90.9695 -139.26 129.156 GPRESSURE: 26840 -4.98919 3.69475 -37.1366 -78.0324 -46.806 44.4921 -18.7221 -183.041 165.689 PRESSAVG: 26840 8.51214 -68.4766 9.47661 -15.1171 4.06418 156.626 14.9706 35.1605 173.009 GPRESSAVG: 26840 2.70684 -74.3865 5.54309 -2.57779 7.35434 153.762 13.0504 33.5521 178.362 TIMING: 26840 CPU: 81.045, 0.002967/step Wall: 81.045, 0.002967/step, 0.389963 hours remaining, 204.117188 MB of memory in use. ENERGY: 26840 719.0507 2115.8882 1969.7375 113.2681 -205915.0235 17531.2788 121.1752 0.0000 34208.0063 -149136.6187 298.7470 -183344.6250 -149039.4289 297.8535 5.6077 37.9645 556234.3364 61.8617 62.8077 PRESSURE: 26880 -27.0976 45.1867 139.955 21.3959 158.655 -32.9948 132.13 -144.423 137.458 GPRESSURE: 26880 21.337 51.7561 106.486 90.5892 85.8517 -37.9952 79.1413 -199.885 252.239 PRESSAVG: 26880 -143.248 -30.8231 125.727 -12.6114 -142.754 106.111 122.728 -16.2106 148.265 GPRESSAVG: 26880 -135.966 -29.6772 129.52 -9.2317 -144.325 103.49 113.141 -15.9623 144.004 TIMING: 26880 CPU: 81.1599, 0.00287393/step Wall: 81.1599, 0.00287393/step, 0.377698 hours remaining, 204.117188 MB of memory in use. ENERGY: 26880 772.0588 2074.6046 1979.3325 133.5814 -206080.9467 17711.9701 107.9669 0.0000 34130.8287 -149170.6036 298.0730 -183301.4323 -149076.4103 298.1194 89.6719 119.8093 556070.7949 -45.9121 -45.4288 PRESSURE: 26920 -173.746 140.843 285.144 28.7901 10.4812 -58.2756 253.429 -158.086 286.569 GPRESSURE: 26920 -141.89 125.261 316.587 81.5814 129.515 -42.8221 290.457 -164.674 223.871 PRESSAVG: 26920 -97.8925 143.161 201.812 67.674 -119.492 13.5139 181.115 -103.529 220.408 GPRESSAVG: 26920 -94.5725 152.155 203.93 52.6215 -115.45 12.6533 182.258 -103.131 213.787 TIMING: 26920 CPU: 81.2769, 0.0029235/step Wall: 81.2769, 0.0029235/step, 0.38418 hours remaining, 204.117188 MB of memory in use. ENERGY: 26920 750.3287 2140.4575 1991.2975 111.8151 -206583.9544 18015.2309 115.3274 0.0000 34248.8390 -149210.6583 299.1036 -183459.4973 -149116.0625 298.5591 41.1014 70.4986 556333.2052 1.0078 1.2549 PRESSURE: 26960 362.75 289.857 198.224 199.177 -244.816 7.23395 95.5453 -108.004 -21.0905 GPRESSURE: 26960 364.792 333.911 162.639 253.582 -164.349 -71.6388 89.3628 -120.836 -4.85997 PRESSAVG: 26960 85.1759 180.525 196.409 81.7554 -27.3086 4.86174 125.057 -95.0242 -1.08581 GPRESSAVG: 26960 82.0346 171.937 194.699 81.7929 -28.7443 7.32636 135.194 -96.7211 3.38425 TIMING: 26960 CPU: 81.3929, 0.00290041/step Wall: 81.3929, 0.00290041/step, 0.381114 hours remaining, 204.117188 MB of memory in use. ENERGY: 26960 715.2323 2084.3282 1978.1733 106.9922 -206493.4620 17967.0459 114.3065 0.0000 34277.5044 -149249.8792 299.3540 -183527.3836 -149149.9116 298.9493 32.2811 65.1945 556202.6813 18.9272 18.8915 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 27000 -240.619 0.0446267 129.19 -80.9779 -334.841 133.97 62.9337 37.0491 -296.076 GPRESSURE: 27000 -237.485 7.16444 205.324 -54.4662 -282.88 72.7339 48.7144 94.1482 -266.468 PRESSAVG: 27000 68.8569 114.849 213.466 24.4762 -196.556 65.6799 133.087 -45.8401 47.2427 GPRESSAVG: 27000 68.3776 116.791 217.533 25.9223 -194.073 62.6641 120.326 -39.4012 45.4028 TIMING: 27000 CPU: 81.6265, 0.00584023/step Wall: 81.6265, 0.00584022/step, 0.767341 hours remaining, 204.242188 MB of memory in use. ENERGY: 27000 795.3732 2070.1508 2007.5757 116.1643 -205909.6156 17470.7104 112.4467 0.0000 33994.4930 -149342.7017 296.8824 -183337.1946 -149246.4276 298.5236 -290.5121 -262.2775 556540.4070 -26.8189 -26.7642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 PRESSURE: 27040 -166.604 59.2932 -18.3394 36.6995 -39.1807 -132.516 -28.0341 -128.59 -60.2032 GPRESSURE: 27040 -144.239 90.7086 -37.5306 37.044 17.0292 -12.2487 29.3907 -68.3485 -33.6569 PRESSAVG: 27040 -45.1182 99.954 82.3755 42.8709 -39.7494 -4.76371 38.7866 -43.674 -72.3769 GPRESSAVG: 27040 -44.9954 97.0503 81.9216 40.5278 -41.8986 -9.06423 45.8187 -48.8431 -71.4259 TIMING: 27040 CPU: 81.7688, 0.00355802/step Wall: 81.7688, 0.00355802/step, 0.467445 hours remaining, 204.242188 MB of memory in use. ENERGY: 27040 736.6482 2054.5406 1990.1630 118.4748 -206040.4934 17671.6848 99.8306 0.0000 34131.3525 -149237.7989 298.0776 -183369.1513 -149150.1075 298.0230 -88.6628 -53.6221 556398.6009 -52.4148 -52.7733 PRESSURE: 27080 147.251 9.54983 -54.3589 -12.1278 -114.401 26.6997 -4.66062 39.1095 99.8203 GPRESSURE: 27080 221.871 83.9142 -85.3368 -85.5464 -44.6357 111.96 22.35 -0.751773 53.2123 PRESSAVG: 27080 87.0581 35.5606 -72.3917 18.9434 -5.68128 18.055 -43.9343 43.8065 29.3334 GPRESSAVG: 27080 83.1097 31.6792 -72.7746 22.0166 0.890309 34.5298 -43.2261 35.8305 28.2817 TIMING: 27080 CPU: 81.8846, 0.0028954/step Wall: 81.8846, 0.0028954/step, 0.380359 hours remaining, 204.242188 MB of memory in use. ENERGY: 27080 714.4661 2139.1970 2004.3052 100.9484 -206467.8543 18014.4059 107.1185 0.0000 34194.2053 -149193.2079 298.6265 -183387.4133 -149096.9543 298.7495 44.2234 76.8157 557192.6920 36.9034 37.4273 PRESSURE: 27120 -208.868 9.03202 -162.832 47.5024 -173.819 27.4156 -60.2794 30.7048 -145.978 GPRESSURE: 27120 -180.592 38.2698 -181.965 -20.341 -165.004 31.0056 -36.5408 53.4554 -90.9772 PRESSAVG: 27120 -21.6503 51.796 -108.72 62.4354 -99.1015 35.7021 -49.9146 37.92 -0.446438 GPRESSAVG: 27120 -23.1828 55.4491 -101.898 49.4671 -105.469 37.5454 -54.2189 48.2209 8.63803 TIMING: 27120 CPU: 82.0002, 0.0028894/step Wall: 82.0002, 0.0028894/step, 0.379538 hours remaining, 204.242188 MB of memory in use. ENERGY: 27120 761.3521 2086.9376 1989.9569 124.0211 -205845.0232 17426.7957 113.0310 0.0000 34069.5154 -149273.4135 297.5376 -183342.9289 -149173.8613 298.2136 -176.2217 -145.5246 557420.0046 -40.3994 -40.0046 PRESSURE: 27160 -127.763 150.242 -205.398 204.825 -280.671 -23.3384 9.36821 32.6369 -140.546 GPRESSURE: 27160 -100.706 149.683 -307.033 155.662 -282.21 -100.434 62.0482 35.2853 -52.138 PRESSAVG: 27160 41.5962 12.7141 -213.24 54.9676 -134.903 91.4811 -37.7578 100.176 2.55545 GPRESSAVG: 27160 38.888 14.698 -225.646 60.8911 -128.575 83.0739 -42.0618 91.5622 -1.13477 TIMING: 27160 CPU: 82.1162, 0.00289954/step Wall: 82.1162, 0.00289954/step, 0.380838 hours remaining, 204.242188 MB of memory in use. ENERGY: 27160 722.3749 2098.7498 1993.1035 123.9840 -206361.7166 17742.1883 125.5105 0.0000 34225.5593 -149330.2464 298.9003 -183555.8057 -149236.3018 297.8770 -182.9932 -145.0179 557007.1183 -30.2503 -30.2741 PRESSURE: 27200 -21.1266 -36.072 -375.663 -19.602 185.997 -205.706 -218.862 -47.373 -326.444 GPRESSURE: 27200 76.4345 -13.5958 -406.937 -101.219 161.398 -175.943 -109.554 -113.253 -290.885 PRESSAVG: 27200 76.3215 31.2118 -179.363 83.03 -7.21268 -133.87 11.4876 -13.6965 -110.552 GPRESSAVG: 27200 83.9906 30.5675 -169.517 85.0115 -11.3486 -134.334 5.09863 -11.3262 -113.053 TIMING: 27200 CPU: 82.2331, 0.00292371/step Wall: 82.2331, 0.00292371/step, 0.38398 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: 27200 736.4435 2117.1211 1990.9052 121.8999 -206419.6489 17812.8643 121.6156 0.0000 34183.1633 -149335.6361 298.5301 -183518.7994 -149238.9304 298.7150 -53.8579 -17.6843 556326.6909 -13.8143 -13.4703 PRESSURE: 27240 -58.4981 -5.02292 -118.005 -64.4295 -121.53 100.45 31.9209 273.982 -329.446 GPRESSURE: 27240 -54.0988 -8.15018 -50.9951 -10.6401 -114.957 163.678 65.4385 232.306 -237.447 PRESSAVG: 27240 155.437 -15.9349 -222.712 -33.0459 17.1322 -127.026 -67.8852 56.8448 -76.409 GPRESSAVG: 27240 151.301 -16.349 -222.328 -26.556 13.3325 -130.633 -53.3416 63.2403 -68.0185 TIMING: 27240 CPU: 82.3494, 0.00290788/step Wall: 82.3494, 0.00290788/step, 0.38187 hours remaining, 204.281250 MB of memory in use. ENERGY: 27240 746.4950 2101.3966 2007.1624 118.0577 -206402.2756 17819.5348 126.2451 0.0000 34178.2443 -149305.1397 298.4871 -183483.3840 -149210.9005 298.8449 -169.8247 -135.5010 557813.4461 32.0534 32.2049 PRESSURE: 27280 168.645 119.607 -111.308 -1.04498 -13.732 -122.639 -41.5389 -18.8776 -249.572 GPRESSURE: 27280 195.57 93.6664 -149.828 7.34313 27.9114 -33.3114 -5.16671 -85.6316 -220.913 PRESSAVG: 27280 175.825 80.5466 -108.327 -21.8753 -44.3907 -36.4597 -8.53614 103.94 -133.248 GPRESSAVG: 27280 177.001 79.5858 -113.336 -25.4607 -46.953 -37.048 -9.63917 105.343 -132.699 TIMING: 27280 CPU: 82.4667, 0.00293174/step Wall: 82.4667, 0.00293174/step, 0.38497 hours remaining, 204.281250 MB of memory in use. ENERGY: 27280 731.7267 2064.5633 1997.7704 109.8942 -206405.6353 17995.5545 112.9788 0.0000 34079.1955 -149313.9519 297.6221 -183393.1475 -149222.9186 298.9587 -31.5529 0.8561 557477.1901 -0.6046 -0.8836 PRESSURE: 27320 55.8757 63.7175 -57.063 -14.9125 95.3669 -264.121 -32.7667 -232.544 -175.9 GPRESSURE: 27320 44.6093 123.752 -125.137 -100.96 151.052 -317.502 -32.7971 -176.639 -118.248 PRESSAVG: 27320 56.3575 14.3779 -97.1497 -89.6665 22.0574 -183.986 -53.0807 -128.09 -105.063 GPRESSAVG: 27320 60.7349 5.979 -91.491 -97.7584 26.0533 -188.543 -64.8265 -129.827 -113.155 TIMING: 27320 CPU: 82.5853, 0.0029655/step Wall: 82.5853, 0.0029655/step, 0.389371 hours remaining, 204.281250 MB of memory in use. ENERGY: 27320 736.2522 2140.9628 1996.5487 121.5201 -206721.4457 18078.4745 112.3665 0.0000 34231.0874 -149304.2335 298.9486 -183535.3209 -149206.4288 298.1181 -8.2190 25.8045 557380.0611 -8.8828 -8.7888 PRESSURE: 27360 78.0329 -0.589425 37.0661 -48.2321 186.337 -68.5479 35.921 -66.075 220.123 GPRESSURE: 27360 130.296 10.0786 31.6651 -114.896 209.724 -73.073 54.6444 -107.808 241.74 PRESSAVG: 27360 35.9672 -44.412 -106.822 -98.8027 71.9218 -172.458 -111.779 -169.91 -54.1382 GPRESSAVG: 27360 34.5193 -42.5738 -112.206 -87.1063 73.4223 -166.395 -109.467 -173.042 -55.0196 TIMING: 27360 CPU: 82.7032, 0.00294661/step Wall: 82.7032, 0.00294661/step, 0.386857 hours remaining, 204.281250 MB of memory in use. ENERGY: 27360 756.8197 2052.9953 2004.5917 122.9965 -207049.9768 18263.1722 127.6145 0.0000 34415.4358 -149306.3512 300.5586 -183721.7869 -149205.4380 299.3002 161.4976 193.9200 556526.8507 17.9169 17.6407 PRESSURE: 27400 -35.1299 130.109 41.3869 98.3523 -79.4521 -103.483 79.9679 -129.779 -56.0214 GPRESSURE: 27400 -26.5541 132.934 40.505 131.89 -73.9074 -48.1854 16.7823 -204.66 12.0501 PRESSAVG: 27400 -60.1126 65.9253 -12.0331 21.3409 -53.5386 -8.49993 7.01056 -34.0331 45.4805 GPRESSAVG: 27400 -64.8455 74.7088 -9.77131 16.8665 -49.6404 -14.7277 9.85545 -27.6424 45.4999 TIMING: 27400 CPU: 82.8206, 0.00293526/step Wall: 82.8206, 0.00293527/step, 0.385335 hours remaining, 204.281250 MB of memory in use. ENERGY: 27400 731.1530 2065.7568 1984.8950 116.5414 -206474.3745 17825.8119 120.0632 0.0000 34344.4069 -149285.7464 299.9382 -183630.1532 -149185.6317 298.8335 -56.8678 -29.4704 557158.9484 -22.7236 -22.9953 PRESSURE: 27440 144.124 47.6477 -48.8292 6.50211 125.902 0.7229 -20.2629 17.9294 128.132 GPRESSURE: 27440 190.172 54.2374 2.80708 24.7013 138.122 26.4879 19.1954 -74.5398 170.271 PRESSAVG: 27440 146.387 59.6649 49.6768 22.029 -75.0376 6.71363 101.27 5.62483 -7.25804 GPRESSAVG: 27440 151.189 54.4401 43.5574 15.4393 -83.7941 17.3513 112.455 0.90957 -3.03361 TIMING: 27440 CPU: 82.9383, 0.00294348/step Wall: 82.9383, 0.00294348/step, 0.386381 hours remaining, 204.281250 MB of memory in use. ENERGY: 27440 715.3828 2077.9497 1985.1666 107.9521 -206596.4610 18045.6627 110.9201 0.0000 34230.8956 -149322.5312 298.9469 -183553.4269 -149223.5621 299.7065 132.7194 166.1885 556099.7108 21.3636 21.4538 PRESSURE: 27480 24.791 -36.7352 81.8848 -72.6213 310.927 -323.941 109.557 -126.198 9.73191 GPRESSURE: 27480 40.1427 -8.57929 17.8036 -115.204 303.463 -270.487 84.2928 -126.197 90.1638 PRESSAVG: 27480 -96.3261 96.6289 -26.5082 53.6639 51.7495 -168.702 -0.513706 -64.0055 26.689 GPRESSAVG: 27480 -97.1276 101.391 -26.5354 58.229 55.7176 -170.116 -6.30027 -61.3551 23.4579 TIMING: 27480 CPU: 83.0547, 0.00290895/step Wall: 83.0547, 0.00290895/step, 0.381816 hours remaining, 204.281250 MB of memory in use. ENERGY: 27480 706.5364 2149.7561 2001.4985 122.4673 -206423.2149 17811.3802 114.9291 0.0000 34215.1864 -149301.4610 298.8097 -183516.6474 -149206.7251 299.2015 115.1499 144.5897 556001.9926 -5.9625 -5.9841 PRESSURE: 27520 -29.318 12.5195 241.289 -0.622371 218.064 -136.613 131.944 37.4593 127.126 GPRESSURE: 27520 56.8056 30.7286 172.126 -70.4561 240.073 -134.834 131.015 10.3656 115.527 PRESSAVG: 27520 37.155 36.2962 81.8669 10.5264 -39.5921 -238.066 49.3008 -34.9767 36.266 GPRESSAVG: 27520 34.349 41.5476 89.2938 -3.95352 -38.7199 -246.468 43.183 -37.1239 38.4973 TIMING: 27520 CPU: 83.1706, 0.00289799/step Wall: 83.1706, 0.00289799/step, 0.380345 hours remaining, 204.281250 MB of memory in use. ENERGY: 27520 769.4521 2040.2383 2000.4657 121.0743 -206705.8855 18225.2870 109.7158 0.0000 34095.8308 -149343.8216 297.7674 -183439.6524 -149245.9752 299.2432 105.2905 137.4684 556116.8901 11.2763 11.3755 PRESSURE: 27560 23.3085 -27.2077 293.573 22.7918 46.1182 -112.995 80.9058 18.3443 -133.595 GPRESSURE: 27560 76.505 61.6712 272.491 -8.10314 52.9539 -144.298 37.103 -7.42103 -100.332 PRESSAVG: 27560 -51.6651 47.9973 182.441 67.2941 106.783 -40.693 7.98599 102.706 -44.129 GPRESSAVG: 27560 -50.6115 35.4965 182.907 84.1004 101.336 -41.3448 11.1099 109.103 -40.6842 TIMING: 27560 CPU: 83.2868, 0.00290483/step Wall: 83.2868, 0.00290483/step, 0.38121 hours remaining, 204.281250 MB of memory in use. ENERGY: 27560 748.3022 2110.8309 1967.3273 107.5542 -206377.5239 17812.4139 110.5925 0.0000 34185.4094 -149335.0934 298.5497 -183520.5029 -149241.4656 298.7814 -21.3895 9.7091 556192.9220 3.6629 3.3469 PRESSURE: 27600 -37.5038 -178.573 161.75 -145.901 100.773 107.633 52.9743 90.7766 7.63038 GPRESSURE: 27600 8.12961 -189.408 95.09 -154.815 131.724 100.291 66.205 21.2224 36.8408 PRESSAVG: 27600 -25.9377 -77.5712 182.323 -32.4253 56.7075 -222.406 21.4053 -170.171 -64.8537 GPRESSAVG: 27600 -27.6252 -76.2267 178.871 -27.9916 61.9497 -219.393 19.674 -164.886 -68.9881 TIMING: 27600 CPU: 83.4034, 0.00291417/step Wall: 83.4034, 0.00291417/step, 0.382404 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: 27600 726.6160 2031.0533 1995.3716 121.7936 -206420.9870 17916.9891 117.3891 0.0000 34244.0029 -149267.7713 299.0614 -183511.7742 -149169.5136 298.3704 23.6333 58.8980 556009.6042 -11.3613 -11.5545 PRESSURE: 27640 -10.0758 -52.1591 -61.8683 -83.8343 -162.212 150.691 -70.5504 14.9823 285.766 GPRESSURE: 27640 -25.4993 -54.8435 -62.6289 -79.1004 -109.966 193.945 -75.2853 -73.4803 347.671 PRESSAVG: 27640 -61.2269 -11.4343 5.688 -8.32184 63.8337 68.1396 -47.8509 -15.6604 64.1106 GPRESSAVG: 27640 -60.784 -10.6754 1.28572 -16.2968 63.3443 70.5579 -37.1974 -15.3502 64.017 TIMING: 27640 CPU: 83.5192, 0.00289449/step Wall: 83.5192, 0.00289449/step, 0.37979 hours remaining, 204.281250 MB of memory in use. ENERGY: 27640 734.4851 2129.9846 1990.2018 124.5987 -206710.7201 18024.8670 121.3260 0.0000 34247.6256 -149337.6313 299.0930 -183585.2569 -149239.9330 299.1450 37.8261 70.7354 555095.5381 22.2391 22.1924 PRESSURE: 27680 -158.288 2.49446 52.8476 -47.4065 -320.26 80.7636 82.8512 -89.9764 159.432 GPRESSURE: 27680 -93.7496 69.4353 47.8789 -36.3791 -268.209 143.051 74.4008 -100.535 148.012 PRESSAVG: 27680 -51.5226 18.7113 -138.109 -31.368 -73.9791 -29.5812 -115.552 -197.715 222.477 GPRESSAVG: 27680 -48.3723 25.2066 -128.939 -30.9406 -71.5284 -31.1859 -134.207 -201.822 216.326 TIMING: 27680 CPU: 83.6365, 0.00293453/step Wall: 83.6365, 0.00293453/step, 0.38501 hours remaining, 204.281250 MB of memory in use. ENERGY: 27680 743.6643 2067.8767 1988.7398 114.1134 -206350.8931 17776.5922 119.3948 0.0000 34331.1115 -149209.4004 299.8221 -183540.5119 -149111.6093 299.0281 -106.3720 -71.3154 556528.0024 32.3252 32.1417 PRESSURE: 27720 367.825 -44.4754 -272.563 -72.352 -103.047 1.61691 -203.212 -168.151 -267.702 GPRESSURE: 27720 369.569 13.3444 -270.581 -96.7554 -49.0968 58.3655 -242.228 -229.705 -215.07 PRESSAVG: 27720 141.821 43.0052 -108.734 4.73421 -134.031 12.1478 -60.112 -155.184 -95.2691 GPRESSAVG: 27720 140.767 46.6106 -116.273 11.2888 -141.31 21.1339 -54.7072 -162.953 -88.8672 TIMING: 27720 CPU: 83.7555, 0.002973/step Wall: 83.7555, 0.002973/step, 0.390024 hours remaining, 204.281250 MB of memory in use. ENERGY: 27720 724.3750 2076.6041 2005.5028 120.5316 -206460.5523 17989.0957 109.4115 0.0000 34195.4270 -149239.6046 298.6372 -183435.0316 -149138.2269 298.5531 -0.9744 35.1340 556219.9370 -29.1597 -29.8033 PRESSURE: 27760 -152.223 -18.695 89.9003 -84.1095 53.494 -8.79063 69.9933 -219.528 -137.233 GPRESSURE: 27760 -81.825 -78.271 120.628 -97.7023 33.0378 -69.2095 62.6956 -120.095 -73.0552 PRESSAVG: 27760 100.632 60.8271 -109.198 10.6395 -59.5003 -0.305758 -82.872 -196.185 -32.3637 GPRESSAVG: 27760 103.119 56.5491 -119.298 -2.09188 -57.1936 -11.4953 -76.5527 -189.842 -37.4702 TIMING: 27760 CPU: 83.8728, 0.00293465/step Wall: 83.8728, 0.00293465/step, 0.38496 hours remaining, 204.281250 MB of memory in use. ENERGY: 27760 734.6588 2101.1768 1988.3454 115.7961 -206289.5025 17679.5961 112.6046 0.0000 34372.6400 -149184.6848 300.1848 -183557.3247 -149084.9025 298.7162 -78.6539 -40.6141 557143.4712 2.9227 2.8185 PRESSURE: 27800 149.665 -123.593 23.2617 -204.669 -19.4706 -122.684 -61.8629 -209.821 -370.797 GPRESSURE: 27800 171.4 -149.452 31.923 -170.048 -25.1574 -138.627 -26.0049 -212.59 -283.565 PRESSAVG: 27800 -61.6209 -84.4151 34.8003 -159.596 42.5852 12.0023 -26.125 -131.251 -80.8877 GPRESSAVG: 27800 -58.0996 -93.8473 43.651 -154.265 41.846 20.5579 -18.758 -136.679 -83.2727 TIMING: 27800 CPU: 83.9909, 0.00295015/step Wall: 83.9909, 0.00295016/step, 0.386962 hours remaining, 204.281250 MB of memory in use. ENERGY: 27800 760.8943 2094.1401 1976.8751 120.2724 -206232.7451 17917.7763 119.8061 0.0000 34055.2772 -149187.7037 297.4132 -183242.9809 -149082.4386 298.7422 -80.2011 -45.7740 558035.0423 -33.3078 -33.1754 PRESSURE: 27840 66.7222 -72.693 -207.748 -121.508 -79.0288 -143.55 -198.386 -140.528 -287.339 GPRESSURE: 27840 104.782 -39.6386 -107.362 -161.728 -20.7208 -195.299 -171.834 -86.7124 -285.513 PRESSAVG: 27840 75.1989 83.4504 -46.6906 21.7237 -85.6708 -40.8978 -87.3496 -77.0887 -52.9451 GPRESSAVG: 27840 64.7334 95.662 -49.6284 18.4074 -81.9816 -53.4161 -91.7999 -80.2696 -46.0749 TIMING: 27840 CPU: 84.109, 0.0029538/step Wall: 84.109, 0.0029538/step, 0.387408 hours remaining, 204.281250 MB of memory in use. ENERGY: 27840 712.0690 2123.8859 2009.8733 121.2040 -206536.7643 17867.8429 115.9913 0.0000 34377.2878 -149208.6102 300.2254 -183585.8980 -149112.4627 298.4616 -99.8818 -67.1505 557529.9162 -21.1390 -21.1077 PRESSURE: 27880 353.792 56.257 -143.81 26.6651 119.658 146.106 -38.63 167.901 123.369 GPRESSURE: 27880 363.241 39.3767 -143.784 66.0415 168.441 120.884 -11.0759 235.644 169.735 PRESSAVG: 27880 113.532 -1.93637 -185.332 -37.2997 63.3362 -113.913 -116.993 -88.2994 -26.2173 GPRESSAVG: 27880 115.478 -21.0432 -175.49 -25.4087 64.9459 -100.744 -115.009 -76.6921 -28.8212 TIMING: 27880 CPU: 84.2259, 0.00292226/step Wall: 84.2259, 0.00292226/step, 0.383238 hours remaining, 204.281250 MB of memory in use. ENERGY: 27880 694.8662 2113.7487 2012.3730 109.8877 -206499.3266 18078.3459 120.6015 0.0000 34209.9276 -149159.5760 298.7638 -183369.5036 -149052.2090 299.3493 198.9399 233.8056 556992.0221 50.2169 50.5344 PRESSURE: 27920 -248.836 -92.0838 -48.7083 -22.1069 -315.817 44.4737 8.51411 31.1972 -220.452 GPRESSURE: 27920 -253.694 -95.1031 -66.3657 -4.47995 -274.094 99.4466 10.8051 51.6755 -154.218 PRESSAVG: 27920 41.9691 36.2342 -13.7373 44.176 -164.661 161.505 65.5249 164.711 21.9602 GPRESSAVG: 27920 43.7796 46.6581 -25.11 49.2299 -163.177 162.413 58.8864 156.496 19.3612 TIMING: 27920 CPU: 84.342, 0.00290383/step Wall: 84.342, 0.00290383/step, 0.380789 hours remaining, 204.281250 MB of memory in use. ENERGY: 27920 736.7120 2103.2225 2000.3171 122.8780 -206201.1626 17607.2078 120.6933 0.0000 34342.6803 -149167.4516 299.9232 -183510.1319 -149064.5869 298.5033 -261.7014 -227.3354 557714.9929 -33.5773 -33.3454 PRESSURE: 27960 -132.385 -97.9234 -50.8987 53.1299 205.797 87.758 -58.0666 58.534 345.962 GPRESSURE: 27960 -70.3224 -57.2354 -52.516 62.2641 203.157 98.6063 -9.20203 40.3016 390.184 PRESSAVG: 27960 -48.4712 -69.3237 -67.8394 45.7981 -99.3098 108.894 -30.0616 95.9631 72.8863 GPRESSAVG: 27960 -46.0117 -66.9265 -68.6568 40.5166 -104.911 104.802 -20.6938 96.6616 76.8635 TIMING: 27960 CPU: 84.4587, 0.00291726/step Wall: 84.4587, 0.00291726/step, 0.382517 hours remaining, 204.281250 MB of memory in use. ENERGY: 27960 741.2631 2081.9664 2016.8249 123.9360 -206254.8007 17966.9824 119.5833 0.0000 34019.4097 -149184.8350 297.1000 -183204.2447 -149093.8139 297.9008 139.7912 174.3396 556644.6928 -24.9649 -24.6864 WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES PRESSURE: 28000 45.7886 -110.461 49.4949 93.751 59.6767 -63.1528 -144.301 -95.0982 34.0638 GPRESSURE: 28000 120.76 -180.871 60.8526 82.7424 72.1505 -15.4171 -172.194 -137.09 50.9808 PRESSAVG: 28000 -127.319 -163.496 3.51193 16.1801 -17.7195 -42.7635 -100.123 -78.3238 140.571 GPRESSAVG: 28000 -127.107 -160.76 13.0601 6.63856 -17.3764 -38.0638 -108.161 -75.5384 139.527 TIMING: 28000 CPU: 84.616, 0.00393182/step Wall: 84.616, 0.00393182/step, 0.515505 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: 28000 710.0067 2140.4791 1996.6484 120.8076 -206287.4136 17903.3974 124.0963 0.0000 34114.4020 -149177.5761 297.9296 -183291.9781 -149083.7655 298.0972 46.5097 81.2970 556476.3268 -1.4891 -1.6521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 PRESSURE: 28040 -25.4958 -121.598 173.975 71.3071 165.003 49.1385 -84.1479 41.5091 -193.128 GPRESSURE: 28040 -22.5341 -139.951 232.864 62.6889 163.402 75.7259 -120.943 -4.61888 -95.2617 PRESSAVG: 28040 0.0808365 -123.246 127.867 88.1618 -50.6205 96.3058 -125.95 84.6353 40.6013 GPRESSAVG: 28040 3.07505 -137.365 123.294 96.0676 -53.6069 96.0891 -119.252 77.0253 41.6526 TIMING: 28040 CPU: 84.7345, 0.00296294/step Wall: 84.7345, 0.00296294/step, 0.388441 hours remaining, 204.281250 MB of memory in use. ENERGY: 28040 714.1477 2114.6953 2023.5797 119.1446 -206209.7689 17746.9783 115.5753 0.0000 34240.9052 -149134.7428 299.0343 -183375.6480 -149047.2577 299.1302 -17.8738 15.2020 557227.7617 -3.3128 -2.9597 PRESSURE: 28080 231.156 -160.273 131.718 -104.507 92.9448 -32.7586 -8.35553 6.4863 99.8391 GPRESSURE: 28080 269.669 -126.852 184.311 -130.792 120.659 32.4652 -95.1694 10.8697 136.391 PRESSAVG: 28080 32.9837 -44.9129 123.563 86.2686 140.558 75.2707 -82.7244 89.221 -42.0562 GPRESSAVG: 28080 29.7313 -26.8389 126.674 66.6642 146.502 67.1956 -90.6246 84.8768 -43.5273 TIMING: 28080 CPU: 84.8491, 0.00286469/step Wall: 84.8491, 0.00286469/step, 0.375529 hours remaining, 204.281250 MB of memory in use. ENERGY: 28080 747.4634 2128.4714 1995.5596 123.5409 -206556.7242 18150.8257 113.6183 0.0000 34229.1500 -149068.0950 298.9317 -183297.2450 -148970.2391 299.6384 141.3133 175.5729 556110.8846 43.8285 44.2355 PRESSURE: 28120 152.886 94.25 -50.346 38.9431 -130.128 -177.524 -70.2132 -166.311 -270.216 GPRESSURE: 28120 151.304 92.8153 -13.2124 -11.2732 -89.8102 -164.814 -48.7314 -116.253 -207.262 PRESSAVG: 28120 -52.4568 -117.191 2.05245 -117.911 -0.741298 -144.479 -66.2927 -112.741 -54.7455 GPRESSAVG: 28120 -50.7581 -118.28 5.31148 -106.366 -2.65256 -137.427 -63.1162 -117.737 -53.8651 TIMING: 28120 CPU: 84.9662, 0.00292646/step Wall: 84.9662, 0.00292646/step, 0.383594 hours remaining, 204.281250 MB of memory in use. ENERGY: 28120 734.9713 2116.2939 1985.3981 108.3875 -206311.4327 17717.3826 113.6013 0.0000 34500.9191 -149034.4789 301.3051 -183535.3980 -148939.8732 299.7660 -82.4861 -48.5892 557094.3035 -35.9812 -35.7586 PRESSURE: 28160 60.1826 22.0397 -31.5274 -125.108 -5.07061 -169.076 64.5 -145.968 65.6278 GPRESSURE: 28160 110.635 12.1045 10.3908 -130.796 -4.26582 -190.516 15.3573 -115.921 113.754 PRESSAVG: 28160 76.2227 129.596 -89.773 14.1633 13.7055 -61.9271 -46.7821 -55.5054 -92.5001 GPRESSAVG: 28160 75.7853 124.196 -92.551 19.5495 14.9838 -63.4636 -51.7449 -49.4024 -91.8802 TIMING: 28160 CPU: 85.0823, 0.00290269/step Wall: 85.0823, 0.00290269/step, 0.380446 hours remaining, 204.281250 MB of memory in use. ENERGY: 28160 737.6983 2036.7849 1996.0212 117.8991 -206166.5432 17875.9889 106.6808 0.0000 34270.5027 -149024.9673 299.2928 -183295.4700 -148931.2676 299.5831 40.2466 73.3743 556973.9640 -0.8573 -0.3704 PRESSURE: 28200 130.549 123.069 -169.086 3.8081 -218.372 44.5062 -79.5029 97.5062 57.7306 GPRESSURE: 28200 101.116 110.993 -240.007 16.319 -136.198 22.4984 5.31536 205.107 99.2923 PRESSAVG: 28200 116.762 37.3364 -119.388 -94.8424 -10.7783 -23.2302 -24.2345 27.9311 -7.26651 GPRESSAVG: 28200 114.417 40.87 -126.73 -94.9878 -11.6339 -24.3909 -9.96643 36.7725 -5.10161 TIMING: 28200 CPU: 85.2007, 0.00295937/step Wall: 85.2007, 0.00295938/step, 0.387843 hours remaining, 204.281250 MB of memory in use. ENERGY: 28200 757.4697 2116.8711 1990.0959 139.3171 -206182.8094 17918.0136 109.5100 0.0000 34205.7538 -148945.7783 298.7274 -183151.5321 -148844.5096 299.4473 -10.0309 21.4034 557813.5660 32.9057 32.5606 PRESSURE: 28240 34.0986 129.69 -136.404 98.426 124.842 -227.843 -43.5704 -153.697 203.151 GPRESSURE: 28240 48.4365 178.045 -169.034 114.963 153.537 -281.837 32.8645 -107.766 269.586 PRESSAVG: 28240 60.7728 51.1953 -40.3031 -28.1769 -90.763 -25.4917 51.0803 31.5661 -27.8679 GPRESSAVG: 28240 61.8367 46.1104 -41.7717 -20.3855 -86.4473 -25.3486 42.4205 29.7427 -31.0759 TIMING: 28240 CPU: 85.3185, 0.00294592/step Wall: 85.3185, 0.00294592/step, 0.386047 hours remaining, 204.281250 MB of memory in use. ENERGY: 28240 718.5546 2105.2011 2007.8195 117.3386 -206416.3775 18001.0907 116.1766 0.0000 34359.6336 -148990.5629 300.0712 -183350.1965 -148885.4873 299.2493 120.6971 157.1866 557433.5096 -19.2860 -18.5621 PRESSURE: 28280 361.17 -81.0128 -71.1932 -9.8841 -99.996 -178.536 -71.7868 -111.821 77.8266 GPRESSURE: 28280 336.063 -147.071 -93.7465 96.4655 -85.6827 -92.1652 -21.5341 -68.0582 180.636 PRESSAVG: 28280 -17.8463 9.98389 -99.1066 33.6565 19.0513 -189.353 -55.6679 -115.911 75.6679 GPRESSAVG: 28280 -17.172 10.1979 -87.5766 25.4011 12.6436 -181.449 -64.8611 -113.201 79.1328 TIMING: 28280 CPU: 85.4354, 0.00292211/step Wall: 85.4354, 0.00292211/step, 0.382894 hours remaining, 204.281250 MB of memory in use. ENERGY: 28280 729.2137 2076.4600 2007.3000 123.5357 -206366.0243 17984.5407 111.7259 0.0000 34321.7783 -149011.4701 299.7406 -183333.2484 -148910.7658 298.4802 113.0003 143.6720 556627.8158 25.6243 24.8681 LDB: ============= START OF LOAD BALANCING ============== 88.8448 LDB: ============== END OF LOAD BALANCING =============== 88.8449 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88.8463 PRESSURE: 28320 101.183 -124.048 0.742494 -75.2409 159.088 -61.5252 -70.075 -55.7586 152.183 GPRESSURE: 28320 181.38 -53.7579 48.4985 -141.509 167.978 -59.8294 -127.105 -71.2025 158.873 PRESSAVG: 28320 -20.5573 -85.1129 -20.9662 -12.9195 -80.4302 -54.9495 -41.2882 -17.4735 -44.5116 GPRESSAVG: 28320 -18.8236 -86.6503 -13.7465 -13.0345 -79.7685 -54.9246 -43.365 -22.1909 -46.837 TIMING: 28320 CPU: 85.554, 0.00296518/step Wall: 85.554, 0.00296518/step, 0.388504 hours remaining, 203.144531 MB of memory in use. ENERGY: 28320 727.7813 2072.8842 2025.5706 123.8273 -206105.0717 17937.4437 114.4632 0.0000 34062.7946 -149040.3068 297.4789 -183103.1014 -148943.8461 298.6000 137.4845 169.4107 556806.2748 -48.4997 -48.4764 PRESSURE: 28360 -210.712 31.0989 -98.3019 70.1008 -212.289 -54.0346 -122.35 -24.0368 -114.105 GPRESSURE: 28360 -236.767 -22.691 -108.081 -16.0641 -143.266 36.251 -96.3687 -75.5178 -52.0422 PRESSAVG: 28360 32.8744 20.8314 -51.1439 63.4976 -14.7022 26.105 -113.651 42.0186 163.592 GPRESSAVG: 28360 26.4568 18.3605 -55.6817 59.2271 -8.28266 8.57118 -115.753 43.857 163.108 TIMING: 28360 CPU: 85.6713, 0.00293172/step Wall: 85.6713, 0.00293172/step, 0.384087 hours remaining, 203.144531 MB of memory in use. ENERGY: 28360 744.7107 2112.6802 1977.3333 111.2419 -205943.3590 17547.3885 118.5764 0.0000 34264.8301 -149066.5979 299.2433 -183331.4280 -148972.9708 298.4036 -179.0354 -144.0251 557273.8446 60.5881 60.4273 LDB: ============= START OF LOAD BALANCING ============== 89.1409 LDB: Largest compute 4827 load 0.028110 is 24.1% of average load 0.116718 LDB: Average compute 0.001711 is 1.5% of average load 0.116718 LDB: TIME 89.1432 LOAD: AVG 0.116718 MAX 0.160568 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.145 MB LDB: TIME 89.1435 LOAD: AVG 0.116718 MAX 0.160568 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.148 MB LDB: TIME 89.1436 LOAD: AVG 0.116718 MAX 0.160568 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.148 MB LDB: ============== END OF LOAD BALANCING =============== 89.1454 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 89.1493 PRESSURE: 28400 -314.077 -123.556 -168.585 -28.821 171.74 24.1006 -173.58 57.9369 -32.2742 GPRESSURE: 28400 -240.875 -60.4736 -199.617 -62.3953 179.562 65.3494 -139.705 57.6508 -19.9181 PRESSAVG: 28400 -118.332 -22.9588 -132.804 40.3639 71.8477 5.44439 -138.239 22.9418 -73.2315 GPRESSAVG: 28400 -111.682 -24.616 -138.027 38.5394 64.0068 6.53053 -131.271 37.2127 -71.1774 TIMING: 28400 CPU: 85.7982, 0.00317466/step Wall: 85.7982, 0.00317466/step, 0.41588 hours remaining, 202.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28400 743.9061 2034.1466 1999.2464 108.7080 -206257.8379 17948.5821 117.7244 0.0000 34134.9422 -149170.5820 298.1089 -183305.5243 -149075.7134 299.4504 -58.2035 -27.0772 557500.0885 -39.9054 -39.6177 PRESSURE: 28440 143.923 -89.4849 24.4849 11.0203 -78.5511 65.144 15.3883 104.807 -236.007 GPRESSURE: 28440 151.449 -59.4991 -12.67 48.1733 -56.1758 34.8595 -10.4423 29.5694 -169.389 PRESSAVG: 28440 18.7525 -103.033 -71.7943 5.70774 173.461 23.2803 -80.4291 71.5235 -48.0099 GPRESSAVG: 28440 15.0327 -102.844 -77.6694 11.9204 177.291 28.0822 -67.6705 68.0987 -48.5644 TIMING: 28440 CPU: 85.914, 0.0028946/step Wall: 85.914, 0.00289461/step, 0.379161 hours remaining, 202.121094 MB of memory in use. ENERGY: 28440 735.1553 2077.3476 1989.9539 125.4936 -206267.6352 17962.1387 113.1219 0.0000 34182.2476 -149082.1765 298.5221 -183264.4241 -148986.1535 298.9890 -56.8781 -24.7053 557326.9996 48.0680 47.9198 PRESSURE: 28480 240.897 54.4325 -44.5547 128.143 -115.479 128.383 -44.408 96.2089 200.782 GPRESSURE: 28480 293.956 96.6213 -59.0932 117.978 -54.4098 59.7617 20.9104 162.695 191.729 PRESSAVG: 28480 174.577 -92.9205 -52.5385 -6.13263 -8.04874 61.4197 -56.4441 61.684 -58.0753 GPRESSAVG: 28480 172.835 -86.0316 -45.9459 -13.6169 -8.2951 71.5938 -66.0418 51.6831 -56.9047 TIMING: 28480 CPU: 86.0301, 0.00290259/step Wall: 86.0301, 0.00290259/step, 0.380174 hours remaining, 202.121094 MB of memory in use. ENERGY: 28480 709.0958 2028.6233 1998.6496 100.9777 -206252.1934 18098.2556 108.5183 0.0000 34166.0183 -149042.0548 298.3803 -183208.0731 -148942.6066 298.9846 108.7333 143.7584 557104.3904 36.1510 35.8784 PRESSURE: 28520 -256.246 -40.2408 9.85634 -16.847 -369.855 110.128 -24.2615 45.9409 -240.496 GPRESSURE: 28520 -270.538 -73.047 -51.4326 12.9772 -304.684 56.0093 -41.199 72.643 -188.127 PRESSAVG: 28520 139.722 34.9808 -51.377 83.2493 -119.718 130.53 -57.2444 82.9684 21.1645 GPRESSAVG: 28520 140.081 42.8541 -53.9254 87.6526 -119.337 123.24 -55.371 84.4004 20.1629 TIMING: 28520 CPU: 86.1466, 0.00291221/step Wall: 86.1466, 0.00291221/step, 0.381402 hours remaining, 202.121094 MB of memory in use. ENERGY: 28520 755.6653 2039.8671 2014.1301 105.2456 -205750.8117 17557.3445 110.4195 0.0000 34129.8822 -149038.2574 298.0648 -183168.1396 -148939.4158 299.5339 -288.8658 -254.4498 557784.3333 13.7228 13.6357 PRESSURE: 28560 -30.1463 70.7833 -15.6545 51.408 -106.049 -91.5224 -69.1094 -147.449 -225.494 GPRESSURE: 28560 12.5425 39.6491 -1.30803 68.8933 -28.1441 -103.491 -74.3738 -117.093 -236.9 PRESSAVG: 28560 69.6735 45.0627 24.4951 42.5534 -14.2282 11.8931 -22.046 -41.8498 -147.795 GPRESSAVG: 28560 70.9088 37.8195 23.7924 37.6549 -12.3091 6.49348 -15.2857 -44.5002 -149.724 TIMING: 28560 CPU: 86.2631, 0.00291236/step Wall: 86.2631, 0.00291236/step, 0.381389 hours remaining, 202.121094 MB of memory in use. ENERGY: 28560 736.5931 2134.6251 2007.8740 120.9504 -205726.8360 17693.5068 114.2576 0.0000 33850.2967 -149068.7324 295.6231 -182919.0291 -148978.2570 298.4130 -120.5632 -84.1672 556886.2797 -30.7831 -30.3747 PRESSURE: 28600 -231.814 102.598 190.298 89.7957 27.118 -51.7739 131.026 -119.516 24.4608 GPRESSURE: 28600 -180.278 76.2457 158.977 135.425 68.8294 -28.4102 194.213 -65.7211 27.6623 PRESSAVG: 28600 -118.006 30.6585 4.2868 9.85087 -46.0844 -45.9478 -48.8524 -107.451 -21.2203 GPRESSAVG: 28600 -116.26 33.7727 18.3814 7.55969 -48.0544 -39.7266 -62.896 -108.479 -20.831 TIMING: 28600 CPU: 86.3802, 0.00292682/step Wall: 86.3802, 0.00292682/step, 0.383251 hours remaining, 202.121094 MB of memory in use. ENERGY: 28600 737.4677 2038.2001 1978.8163 133.6367 -206089.5479 17705.7214 114.1091 0.0000 34350.2462 -149031.3503 299.9892 -183381.5965 -148935.3728 298.1504 -60.0783 -27.9289 556435.9018 -61.7702 -61.7150 PRESSURE: 28640 -9.28377 81.3408 18.0795 114.203 188.92 72.5396 -32.8861 -86.1747 62.1113 GPRESSURE: 28640 -4.61078 -24.6013 66.8062 173.163 256.17 133.963 -104.856 -116.26 86.3352 PRESSAVG: 28640 -2.05057 17.6992 63.3941 32.3935 20.9313 129.586 -17.6693 7.06772 -39.3271 GPRESSAVG: 28640 -3.7938 18.5515 57.3896 44.3863 20.6473 130.019 -15.6213 9.88509 -37.523 TIMING: 28640 CPU: 86.495, 0.0028697/step Wall: 86.495, 0.0028697/step, 0.375739 hours remaining, 202.121094 MB of memory in use. ENERGY: 28640 708.8358 2063.3051 1990.5058 108.1564 -206338.3840 17939.6042 118.0351 0.0000 34419.5169 -148990.4246 300.5942 -183409.9415 -148892.7398 299.1683 80.5825 112.6315 556246.3954 -6.8155 -6.8898 PRESSURE: 28680 -341.374 -182.642 0.181912 -167.687 -31.5434 137.191 -22.4539 -16.3515 -266.442 GPRESSURE: 28680 -283.759 -106.989 77.7166 -143.732 -13.2792 341.421 -58.448 -82.632 -247.539 PRESSAVG: 28680 -175.448 -0.207454 -31.6587 28.4581 131.861 148.986 -56.7555 3.27064 -0.703825 GPRESSAVG: 28680 -169.86 0.188572 -40.7408 18.4732 131.136 148.982 -51.9593 3.79733 -5.75133 TIMING: 28680 CPU: 86.6109, 0.00289775/step Wall: 86.6109, 0.00289775/step, 0.37938 hours remaining, 202.121094 MB of memory in use. ENERGY: 28680 714.3577 2121.0535 2006.2629 113.9520 -205976.2204 17624.2412 121.7094 0.0000 34264.4411 -149010.2025 299.2399 -183274.6436 -148917.5494 299.2301 -213.1199 -181.5259 557110.4403 -14.7636 -14.8250 PRESSURE: 28720 -149.802 77.3618 153.826 38.6432 -262.06 168.276 138.339 45.3962 -87.5847 GPRESSURE: 28720 -96.6636 119.136 175.839 29.4388 -294.19 103.231 63.7347 56.9415 -10.1171 PRESSAVG: 28720 38.9495 12.7171 82.5175 5.87743 -19.6662 126.492 67.2844 -38.8071 -42.9727 GPRESSAVG: 28720 31.4411 9.34539 79.4087 15.3237 -20.2554 121.024 72.3865 -38.7105 -34.198 TIMING: 28720 CPU: 86.7269, 0.00289936/step Wall: 86.7269, 0.00289936/step, 0.379559 hours remaining, 202.121094 MB of memory in use. ENERGY: 28720 751.1594 2015.6585 1996.5921 105.3713 -205963.3131 17638.8143 124.8490 0.0000 34303.8967 -149026.9718 299.5845 -183330.8685 -148926.1600 299.8593 -166.4823 -133.6571 556624.1186 -7.8965 -7.6708 PRESSURE: 28760 76.3823 -11.4554 -22.1654 -68.8429 -177.948 -80.1105 -69.6199 -138.147 105.912 GPRESSURE: 28760 142.855 8.94446 -20.1081 -99.234 -122.852 -83.8182 -115.393 -187.983 79.6926 PRESSAVG: 28760 143.573 -69.4622 -31.8601 -121.589 -30.5913 77.9862 -46.3481 -9.86986 -96.6949 GPRESSAVG: 28760 149.162 -70.6818 -26.8786 -122.194 -33.7827 81.7605 -53.003 -12.1237 -99.8771 TIMING: 28760 CPU: 86.8428, 0.00289847/step Wall: 86.8428, 0.00289847/step, 0.37941 hours remaining, 202.121094 MB of memory in use. ENERGY: 28760 702.0101 2083.7803 1989.4199 118.7501 -206320.2977 17942.3181 113.3502 0.0000 34323.7071 -149046.9620 299.7575 -183370.6690 -148952.2645 299.1474 1.4487 33.2319 556666.3894 5.4291 5.1674 PRESSURE: 28800 22.2836 150.621 84.9342 171.707 -49.1256 93.9645 -9.26276 106.849 376.025 GPRESSURE: 28800 38.2887 173.15 102.358 172.541 33.8995 74.9063 -53.74 120.207 373.593 PRESSAVG: 28800 23.641 112.771 34.4615 95.6186 -16.0265 -42.0481 -50.1761 -55.4417 -6.36662 GPRESSAVG: 28800 23.9246 115.202 36.2482 88.7798 -14.2264 -44.6753 -49.4274 -59.6265 -8.33558 TIMING: 28800 CPU: 86.9588, 0.00290041/step Wall: 86.9588, 0.00290042/step, 0.379632 hours remaining, 202.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 28800 695.6146 2117.9274 2007.0713 111.1077 -206239.5834 17985.2179 115.7147 0.0000 34134.2429 -149072.6868 298.1028 -183206.9297 -148974.8922 299.1472 116.3943 148.5936 555199.9562 0.4159 0.4542 PRESSURE: 28840 13.565 101.1 -42.7627 137.604 -93.3131 -36.2022 -95.2763 -39.7943 151.278 GPRESSURE: 28840 65.7526 44.7584 -106.632 99.0916 -70.5106 -44.9569 -3.90535 -104.337 185.321 PRESSAVG: 28840 23.5142 85.8622 132.152 113.914 -84.8658 96.1976 55.3756 108.25 50.048 GPRESSAVG: 28840 19.3683 81.6875 132.857 113.444 -81.1363 99.3756 63.3219 116.3 51.3396 TIMING: 28840 CPU: 87.0739, 0.00287805/step Wall: 87.0739, 0.00287805/step, 0.376673 hours remaining, 202.121094 MB of memory in use. ENERGY: 28840 741.6441 2033.6909 2000.4861 112.6243 -206053.8362 17782.8236 113.7340 0.0000 34249.4314 -149019.4018 299.1088 -183268.8332 -148921.2481 299.2609 23.8434 60.1877 555555.7555 -3.7679 -3.4761 PRESSURE: 28880 27.2803 -126.707 142.241 -35.7922 -257.953 -131.44 135.038 -122.392 -3.13876 GPRESSURE: 28880 50.9464 -104.413 168.408 44.0379 -230.792 -96.4577 91.8945 -163.681 36.7979 PRESSAVG: 28880 119.298 -62.4345 -73.9752 -3.3222 -236.109 39.3747 -105.874 35.0471 68.0198 GPRESSAVG: 28880 118.638 -59.1573 -77.3829 -0.676611 -237.52 33.0535 -110.652 39.5261 69.5489 TIMING: 28880 CPU: 87.1898, 0.00289636/step Wall: 87.1898, 0.00289636/step, 0.379037 hours remaining, 202.121094 MB of memory in use. ENERGY: 28880 715.0136 2071.5932 1994.4666 110.1282 -205817.0634 17705.9283 119.9620 0.0000 34158.7909 -148941.1806 298.3172 -183099.9715 -148850.6395 299.6631 -77.9371 -47.6824 557371.0145 -16.2639 -16.4444 PRESSURE: 28920 168.609 81.8509 85.5529 173.223 -58.1491 -75.9742 137.867 -103.567 -97.8821 GPRESSURE: 28920 189.2 43.4852 94.517 168.928 -23.6969 -87.2318 129.208 -100.843 -61.2567 PRESSAVG: 28920 53.6581 -45.5141 27.8816 58.8249 -135.436 -81.5318 50.4368 -95.8427 28.2491 GPRESSAVG: 28920 57.4023 -48.0163 33.1245 44.271 -136.203 -70.4099 45.0025 -98.5309 26.2033 TIMING: 28920 CPU: 87.3069, 0.00292741/step Wall: 87.3069, 0.00292741/step, 0.383068 hours remaining, 202.121094 MB of memory in use. ENERGY: 28920 732.9988 1997.3002 2006.4493 105.9964 -206050.5219 17904.3675 113.7078 0.0000 34225.8607 -148963.8413 298.9030 -183189.7020 -148862.2517 299.3476 4.1926 34.7487 556699.7761 -17.8428 -17.5323 PRESSURE: 28960 2.4591 8.65342 76.6206 107.54 64.2341 -22.9448 116.055 -83.4285 258.252 GPRESSURE: 28960 -15.502 -32.6904 123.228 90.5643 164.907 23.9454 22.9086 -23.4033 270.06 PRESSAVG: 28960 -7.40837 20.1884 83.3738 116.718 -7.41878 -128.173 152.199 -170.423 142.518 GPRESSAVG: 28960 -13.0356 29.3172 81.0108 122.261 -6.21653 -125.439 152.249 -174.935 147.177 TIMING: 28960 CPU: 87.4234, 0.0029124/step Wall: 87.4234, 0.00291239/step, 0.381071 hours remaining, 202.121094 MB of memory in use. ENERGY: 28960 724.7741 2097.6717 2006.7256 115.8558 -206120.4608 17884.1388 111.3411 0.0000 34255.2407 -148924.7129 299.1595 -183179.9537 -148829.4972 299.4980 108.3149 139.8218 556449.9245 42.5635 42.6415 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES PRESSURE: 29000 125.875 -86.6375 212.517 -64.4253 230.596 -155.037 187.148 -207.411 -35.4671 GPRESSURE: 29000 117.443 -70.7633 135.913 13.5123 296.431 -65.4718 180.275 -207.067 14.9242 PRESSAVG: 29000 -94.0079 -5.70296 139.403 48.4644 19.5393 -37.3866 135.677 -83.3196 -2.58938 GPRESSAVG: 29000 -90.5535 -12.0179 137.253 63.9863 22.5138 -29.7927 128.352 -88.3519 -9.66253 TIMING: 29000 CPU: 87.549, 0.0031409/step Wall: 87.549, 0.0031409/step, 0.410934 hours remaining, 202.121094 MB of memory in use. ENERGY: 29000 743.3819 2097.9316 1993.8902 114.4052 -206444.0194 18104.6522 123.2362 0.0000 34360.1200 -148906.4022 300.0755 -183266.5222 -148804.3405 299.7170 107.0016 142.9327 556520.8246 -25.6860 -25.9008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29040 -34.9736 -0.547723 21.7344 -15.0435 64.2252 -5.12495 -6.45337 -56.9102 -80.2417 GPRESSURE: 29040 3.50618 -20.8055 77.0717 3.39978 58.5908 -6.16605 44.3224 -111.503 -11.9957 PRESSAVG: 29040 -59.2468 16.6378 48.622 14.7215 60.3711 -12.7326 18.81 -81.1686 -66.4255 GPRESSAVG: 29040 -61.2395 23.035 45.4933 3.94898 59.6982 -20.163 29.6027 -78.514 -64.5369 TIMING: 29040 CPU: 87.6707, 0.00304259/step Wall: 87.6707, 0.00304259/step, 0.398038 hours remaining, 202.121094 MB of memory in use. ENERGY: 29040 700.8785 2056.8618 2009.2526 118.8624 -206153.5983 17788.9304 111.6259 0.0000 34462.3237 -148904.8631 300.9680 -183367.1867 -148806.0116 299.7089 -16.9967 16.7004 556444.9317 -21.7671 -22.0261 PRESSURE: 29080 -48.508 169.081 41.0585 109.558 -144.93 -51.8798 9.75723 -92.0644 69.5829 GPRESSURE: 29080 19.7816 270.187 55.8737 44.7504 -120.881 -59.927 -42.3757 -34.2924 99.6737 PRESSAVG: 29080 -28.4345 60.8581 17.8167 38.8314 50.5653 -101.985 -16.3416 -137.235 -66.0547 GPRESSAVG: 29080 -24.962 55.0292 18.045 40.3113 46.6944 -104.187 -12.9472 -137.624 -65.1978 TIMING: 29080 CPU: 87.7889, 0.00295447/step Wall: 87.7889, 0.00295447/step, 0.386477 hours remaining, 202.121094 MB of memory in use. ENERGY: 29080 694.7804 2108.8766 1978.4952 113.4268 -205761.7925 17582.0062 115.4992 0.0000 34166.1778 -149002.5303 298.3817 -183168.7082 -148905.1423 299.1396 -41.2849 -0.4753 557484.0031 -14.6413 -14.4885 PRESSURE: 29120 -352.66 8.00515 132.743 -74.0296 -205.236 173.07 102.523 177.277 -329.825 GPRESSURE: 29120 -313.49 16.8589 197.412 -52.405 -167.125 195.404 55.6396 159.274 -300.091 PRESSAVG: 29120 -40.1163 66.1231 -1.49138 -23.0693 -40.1283 35.7391 -23.1215 18.6498 64.7146 GPRESSAVG: 29120 -40.2122 52.7268 -4.78501 -2.09347 -43.237 33.7273 -17.51 21.7304 68.2894 TIMING: 29120 CPU: 87.9057, 0.00292113/step Wall: 87.9057, 0.00292113/step, 0.382084 hours remaining, 202.121094 MB of memory in use. ENERGY: 29120 769.9980 2120.9815 1998.2549 110.6603 -205685.9146 17447.6622 127.8232 0.0000 34058.3358 -149052.1987 297.4399 -183110.5345 -148959.5128 298.4953 -295.9072 -260.2353 557637.3019 -5.1767 -5.0533 PRESSURE: 29160 -52.1587 88.765 11.2192 90.7296 -140.558 178.161 -86.2892 187.349 9.71559 GPRESSURE: 29160 47.4514 100.369 73.8656 31.9594 -168.83 191.766 -72.1702 118.348 25.0235 PRESSAVG: 29160 95.192 28.4465 81.3641 -10.4203 -166.846 -14.6601 27.1752 2.36473 -11.6975 GPRESSAVG: 29160 92.666 40.7968 89.4802 -37.4092 -165.776 -12.6046 19.7206 -1.04239 -10.556 TIMING: 29160 CPU: 88.0212, 0.00288733/step Wall: 88.0212, 0.00288733/step, 0.377631 hours remaining, 202.121094 MB of memory in use. ENERGY: 29160 707.9564 2098.9390 2008.4878 114.2205 -206196.3150 17842.3860 115.2213 0.0000 34270.1918 -149038.9123 299.2901 -183309.1040 -148942.5336 298.7299 -61.0005 -32.1184 556640.5753 -27.7839 -27.8885 PRESSURE: 29200 -44.3756 -96.3692 18.866 -68.5934 44.1279 100.022 -65.7774 118.564 -73.7692 GPRESSURE: 29200 19.5791 -129.491 39.7014 -105.817 38.228 35.1284 -68.5654 161.577 -34.1717 PRESSAVG: 29200 -8.07047 23.1545 83.563 38.638 56.338 81.955 -17.7693 81.0902 51.0213 GPRESSAVG: 29200 -2.92078 19.524 80.4632 44.3876 52.6289 89.027 -22.7008 78.9466 49.2065 TIMING: 29200 CPU: 88.1389, 0.00294036/step Wall: 88.1389, 0.00294036/step, 0.384533 hours remaining, 202.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29200 757.1763 2088.3988 1972.3274 114.3016 -206220.3680 17866.2243 110.3055 0.0000 34228.2521 -149083.3819 298.9238 -183311.6340 -148986.7483 299.3329 -24.6723 7.8785 556283.8692 33.0963 32.9715 PRESSURE: 29240 -222.866 -29.2025 46.973 35.8326 -14.8631 194.483 -13.9026 142.915 85.2197 GPRESSURE: 29240 -188.82 -20.8956 63.8768 -0.639587 45.2669 174.895 42.1997 138.06 84.9762 PRESSAVG: 29240 -75.9167 -64.9856 5.40544 -13.0693 -45.1659 1.84674 -63.2468 2.47793 107.437 GPRESSAVG: 29240 -81.3656 -62.0551 1.80022 -16.7584 -36.1354 -0.404295 -56.3562 3.33553 103.096 TIMING: 29240 CPU: 88.2545, 0.00289019/step Wall: 88.2545, 0.00289019/step, 0.37794 hours remaining, 202.121094 MB of memory in use. ENERGY: 29240 768.0041 2060.4595 2008.2239 100.0884 -206331.9347 17894.9007 126.3458 0.0000 34353.0367 -149020.8757 300.0136 -183373.9123 -148922.9671 300.1585 -50.8366 -19.5255 556414.8569 -4.5486 -4.8016 PRESSURE: 29280 -262.269 -135.169 131.275 -71.3339 -170.997 207.177 145.368 123.713 -441.409 GPRESSURE: 29280 -258.184 -190.378 175.405 -89.5427 -94.2627 173.745 127.712 104.07 -409.638 PRESSAVG: 29280 -67.7281 -78.4369 81.3488 -16.8927 64.7675 217.026 46.7126 135.158 -7.35668 GPRESSAVG: 29280 -67.5422 -68.2884 93.4995 -20.9143 59.2511 212.818 43.9289 138.309 0.0279542 TIMING: 29280 CPU: 88.3701, 0.0028917/step Wall: 88.3701, 0.0028917/step, 0.378106 hours remaining, 202.121094 MB of memory in use. ENERGY: 29280 735.1837 2102.3498 1987.7709 101.7353 -206081.2493 17636.6658 123.9956 0.0000 34322.3781 -149071.1701 299.7459 -183393.5482 -148973.2437 299.4846 -291.5582 -254.0281 558120.4005 -3.4391 -2.7544 PRESSURE: 29320 -5.03121 -20.4368 -39.1798 42.4268 -86.0466 112.652 43.3549 97.8435 -133.324 GPRESSURE: 29320 -17.8986 -36.6153 -24.9404 75.1364 -9.39306 89.583 80.5541 79.212 -96.9284 PRESSAVG: 29320 12.5588 -127.01 3.59267 -63.9821 46.1759 126.683 50.0247 74.9947 -117.329 GPRESSAVG: 29320 12.0192 -126.713 -4.50776 -59.5693 54.1895 126.37 49.68 73.432 -125.186 TIMING: 29320 CPU: 88.4877, 0.0029382/step Wall: 88.4877, 0.0029382/step, 0.384153 hours remaining, 202.121094 MB of memory in use. ENERGY: 29320 746.3128 2061.9128 1988.5970 125.5504 -206069.4677 17868.1394 109.4867 0.0000 34050.2039 -149119.2647 297.3689 -183169.4686 -149022.2908 299.5310 -74.8008 -41.4067 557898.8015 -19.5315 -19.6590 PRESSURE: 29360 -224.165 -96.2443 -141.413 -80.8355 215.456 -55.3117 -90.5425 -104.577 208.769 GPRESSURE: 29360 -202.609 -146.961 -169.017 -43.3527 117.101 -41.6293 -21.7084 -77.3765 380.055 PRESSAVG: 29360 -37.3936 29.0149 11.4218 74.7223 -105.998 19.3289 84.0356 0.270803 114.563 GPRESSAVG: 29360 -32.8896 16.136 13.4179 82.2651 -117.211 20.9652 91.4623 2.40588 120.578 TIMING: 29360 CPU: 88.603, 0.00288329/step Wall: 88.603, 0.00288329/step, 0.376942 hours remaining, 202.121094 MB of memory in use. ENERGY: 29360 737.2015 2112.1481 1993.7946 108.5251 -206163.7266 17736.6293 114.8779 0.0000 34226.6098 -149133.9402 298.9095 -183360.5500 -149042.0160 298.8408 66.6866 98.1820 556619.3101 -9.6095 -9.8407 PRESSURE: 29400 -276.725 68.7558 -43.0287 -36.0616 119.3 -102.379 81.425 -154.114 -136.384 GPRESSURE: 29400 -235.584 107.362 -42.1887 -42.7399 149.888 -163.812 75.4785 -61.4748 -104.872 PRESSAVG: 29400 -178.497 -7.25626 -72.0889 -59.4915 24.9126 -93.4453 6.61851 -154.543 93.1882 GPRESSAVG: 29400 -183.328 -3.71263 -72.9201 -63.3573 37.472 -98.5186 -1.21994 -148.345 84.7478 TIMING: 29400 CPU: 88.7173, 0.00285872/step Wall: 88.7173, 0.00285872/step, 0.373698 hours remaining, 202.121094 MB of memory in use. ENERGY: 29400 757.3862 2101.4242 1970.7370 119.9471 -205924.6271 17568.7025 118.5087 0.0000 34082.2615 -149205.6600 297.6489 -183287.9214 -149114.9899 298.2902 -97.9364 -63.5225 556952.8606 -20.1320 -20.3694 PRESSURE: 29440 -228.663 130.269 -198.268 20.5027 -16.5722 -71.7474 -41.1888 -70.5602 -162.613 GPRESSURE: 29440 -221.99 171.769 -186.701 11.967 -40.942 41.5023 -101.677 -142.807 -51.9243 PRESSAVG: 29440 -54.6286 113.313 -148.332 8.83427 131.681 -51.2228 9.65251 -65.4242 -128.496 GPRESSAVG: 29440 -50.5261 105.791 -142.211 10.6442 123.447 -43.1 5.18161 -73.7557 -125.701 TIMING: 29440 CPU: 88.8364, 0.00297721/step Wall: 88.8364, 0.00297721/step, 0.389154 hours remaining, 202.121094 MB of memory in use. ENERGY: 29440 731.3283 2087.0098 2000.7537 116.7904 -206194.8431 17648.4805 118.3668 0.0000 34278.9706 -149213.1428 299.3668 -183492.1134 -149118.5982 297.7282 -135.9495 -104.9520 556939.5491 -17.1481 -17.5934 PRESSURE: 29480 -55.6456 61.7921 -270.21 -64.1994 -292.905 -1.7856 -188.473 6.30936 -57.2928 GPRESSURE: 29480 24.9629 -40.2919 -216.23 5.53414 -297.216 -19.5951 -219.707 -40.0901 -37.6492 PRESSAVG: 29480 -96.1517 162.614 -115.109 47.0993 -104.786 -57.1718 16.7196 -52.9639 45.8168 GPRESSAVG: 29480 -95.9262 168.225 -111.406 39.8281 -107.663 -61.8529 19.7197 -52.1408 47.6842 TIMING: 29480 CPU: 88.9521, 0.00289195/step Wall: 88.9521, 0.00289194/step, 0.377977 hours remaining, 202.121094 MB of memory in use. ENERGY: 29480 755.2218 2074.3162 1986.7108 117.4723 -206207.1302 17741.2716 114.3784 0.0000 34232.7433 -149185.0158 298.9631 -183417.7591 -149091.0565 299.0981 -135.2811 -103.3009 556140.5242 -51.7070 -51.9685 PRESSURE: 29520 165.507 155.391 18.4816 16.3223 427.347 -16.1035 -43.9008 -31.963 -252.373 GPRESSURE: 29520 161.726 86.8421 -21.9078 67.1596 391.31 19.3577 -118.609 -96.7098 -119.086 PRESSAVG: 29520 208.797 167.363 -88.5612 29.0034 25.9155 -25.6427 -88.5976 -18.1893 -239.146 GPRESSAVG: 29520 204.483 176.5 -105.263 34.4045 27.5805 -29.0849 -88.3487 -15.5235 -237.349 TIMING: 29520 CPU: 89.0676, 0.0028877/step Wall: 89.0676, 0.00288771/step, 0.377391 hours remaining, 202.121094 MB of memory in use. ENERGY: 29520 684.4149 2012.0346 1978.2476 108.2183 -206343.2424 17976.0893 116.1116 0.0000 34314.9793 -149153.1468 299.6812 -183468.1261 -149053.8889 298.6490 113.4936 144.6500 555511.1814 -1.4777 -1.7620 PRESSURE: 29560 -58.307 87.2784 251.554 -8.13331 52.451 27.328 135.893 23.7151 -194.802 GPRESSURE: 29560 -25.3291 45.2569 225.347 -5.75101 95.6825 -37.2833 110.984 -1.02922 -180.853 PRESSAVG: 29560 44.7709 174.089 11.1284 51.971 103.727 20.5853 -82.2241 17.2236 -160.122 GPRESSAVG: 29560 42.7567 160.836 19.8805 58.721 107.666 21.9061 -88.0482 15.9913 -162.181 TIMING: 29560 CPU: 89.1811, 0.00283623/step Wall: 89.1811, 0.00283623/step, 0.370632 hours remaining, 202.121094 MB of memory in use. ENERGY: 29560 743.0197 2093.6649 2002.2167 112.8437 -206642.1924 18068.1618 110.4189 0.0000 34282.3171 -149229.5497 299.3960 -183511.8668 -149138.6308 299.0087 -66.8861 -36.8333 555381.4144 -3.8747 -3.9195 PRESSURE: 29600 55.0414 16.7045 132.847 22.402 -80.4028 27.1784 99.6105 -25.8435 -262.096 GPRESSURE: 29600 118.762 60.8971 179.855 28.9856 16.428 19.1366 70.997 -111.641 -334.354 PRESSAVG: 29600 -51.0195 107.037 267.697 55.8406 141.232 16.0595 186.155 -24.2093 -98.7253 GPRESSAVG: 29600 -44.5998 122.07 261.283 45.9478 140.47 21.0952 190.391 -29.2197 -103.988 TIMING: 29600 CPU: 89.2977, 0.0029148/step Wall: 89.2977, 0.0029148/step, 0.380867 hours remaining, 202.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 29600 741.2130 2046.8144 2009.4763 121.4736 -206310.5921 17841.8123 107.6602 0.0000 34244.1667 -149197.9756 299.0628 -183442.1424 -149100.9789 299.8889 -95.8191 -66.3881 556208.8555 -2.8375 -2.7058 PRESSURE: 29640 -13.1858 -30.1204 -75.8784 34.7062 72.4342 -226.808 41.0613 -255.902 -44.3635 GPRESSURE: 29640 46.9509 35.7472 -82.4123 21.953 154.515 -162.875 12.0464 -280.277 -72.0513 PRESSAVG: 29640 39.7465 32.7503 37.4466 74.0744 88.5712 -25.7417 83.911 -63.2419 -175.05 GPRESSAVG: 29640 38.5187 24.1448 37.6988 80.8889 86.2443 -18.5714 79.7082 -67.3912 -171.18 TIMING: 29640 CPU: 89.4151, 0.00293724/step Wall: 89.4151, 0.00293724/step, 0.383767 hours remaining, 202.121094 MB of memory in use. ENERGY: 29640 730.8250 2118.1453 1987.7373 101.2601 -206369.6959 17929.5365 116.0535 0.0000 34208.5228 -149177.6155 298.7515 -183386.1383 -149081.4810 298.9217 4.9616 43.1382 556836.9001 -15.5775 -15.4724 PRESSURE: 29680 -66.1041 -173.732 -158.315 -65.1225 -395.191 50.7751 -18.978 -8.13477 -273.312 GPRESSURE: 29680 -85.7916 -117.413 -111.454 -72.9623 -319.264 149.713 -83.1366 -57.5461 -231.115 PRESSAVG: 29680 70.2715 -9.12802 -90.8886 89.1788 4.13859 21.0124 38.8256 -9.92764 -50.141 GPRESSAVG: 29680 61.1658 -2.86636 -94.8075 89.067 17.0915 4.66278 41.841 4.67818 -53.5234 TIMING: 29680 CPU: 89.5333, 0.00295481/step Wall: 89.5333, 0.0029548/step, 0.386029 hours remaining, 202.121094 MB of memory in use. ENERGY: 29680 754.0694 2112.8248 1986.3101 118.4656 -205873.9197 17493.6882 125.5418 0.0000 34145.9101 -149137.1098 298.2047 -183283.0199 -149037.1877 298.7729 -244.8692 -212.0567 558119.4740 8.0897 8.2446 PRESSURE: 29720 -63.0377 -92.4228 -340.38 -22.1751 -431.356 -56.1021 -161.44 -75.4564 32.7746 GPRESSURE: 29720 -87.9868 -13.2889 -222.767 -108.109 -397.215 -25.9096 -244.464 -109.35 115.517 PRESSAVG: 29720 11.5074 -137.124 -245.309 -44.7477 -107.454 71.0948 -90.2349 21.2275 80.3471 GPRESSAVG: 29720 9.55918 -153.571 -239.934 -41.4829 -112.528 80.2411 -95.425 17.9265 86.8449 TIMING: 29720 CPU: 89.6493, 0.00289942/step Wall: 89.6493, 0.00289942/step, 0.37876 hours remaining, 202.121094 MB of memory in use. ENERGY: 29720 743.2314 2087.8152 1976.3156 122.9566 -205692.6231 17490.4154 127.0761 0.0000 33990.6511 -149154.1617 296.8488 -183144.8129 -149062.2474 298.9842 -153.8731 -123.2284 558136.2568 -5.1999 -5.3747 PRESSURE: 29760 -30.0449 -75.668 -527.822 -34.034 47.614 -39.9398 -263.62 -123.414 97.548 GPRESSURE: 29760 20.0503 -53.7855 -620.327 -34.1195 71.3214 -58.12 -227.726 -102.663 118.719 PRESSAVG: 29760 -25.6173 -82.6387 -389.479 -22.3466 -53.9997 -62.0228 -169.057 -101.44 69.7578 GPRESSAVG: 29760 -21.9588 -72.9884 -397.037 -34.3523 -51.6241 -61.4665 -170.204 -103.263 63.867 TIMING: 29760 CPU: 89.7656, 0.0029062/step Wall: 89.7656, 0.0029062/step, 0.379615 hours remaining, 202.121094 MB of memory in use. ENERGY: 29760 727.7416 2090.2331 1985.5018 112.7939 -205970.9786 17717.2366 126.5195 0.0000 34116.5483 -149094.4037 297.9483 -183210.9520 -148988.6398 299.6661 38.3724 70.0302 557145.4780 -3.2864 -3.2386 PRESSURE: 29800 -206.448 -312.983 -230.371 -281.423 -170.188 17.9458 -3.09494 -30.843 -43.8683 GPRESSURE: 29800 -198.706 -302.649 -248.731 -290.304 -106.423 1.25484 0.575209 39.0416 -15.1328 PRESSAVG: 29800 68.1413 -35.5594 -295.283 1.84839 1.28109 6.89773 -33.7996 -66.232 2.41812 GPRESSAVG: 29800 68.011 -35.2617 -286.655 7.86214 -1.46292 3.00431 -34.0744 -64.0247 5.95658 TIMING: 29800 CPU: 89.8831, 0.00293926/step Wall: 89.8831, 0.00293926/step, 0.383901 hours remaining, 202.121094 MB of memory in use. ENERGY: 29800 771.4750 2040.1807 1992.0668 103.4231 -206073.9594 17666.0823 124.5873 0.0000 34230.3594 -149145.7849 298.9422 -183376.1443 -149043.6896 298.7756 -140.1680 -106.7540 557609.0723 23.9468 24.1682 PRESSURE: 29840 109.441 81.9845 -37.2624 111.347 -414.032 -108.126 40.8124 -81.9331 -193.626 GPRESSURE: 29840 187.29 25.4325 -53.4802 131.089 -403.549 -109.084 64.862 -68.8995 -186.011 PRESSAVG: 29840 96.0378 -6.29006 -99.4101 21.9575 -163.284 -19.5857 52.3089 -26.0977 5.8105 GPRESSAVG: 29840 100.847 -11.3656 -104.515 22.7148 -165.597 -20.6856 67.5867 -24.164 3.08944 TIMING: 29840 CPU: 90.0001, 0.00292545/step Wall: 90.0001, 0.00292545/step, 0.382064 hours remaining, 202.160156 MB of memory in use. ENERGY: 29840 709.4897 2070.1712 1983.8657 122.1617 -205830.1982 17607.2160 128.4890 0.0000 34109.9285 -149098.8764 297.8905 -183208.8049 -148997.9263 298.5984 -166.0721 -134.0902 558197.4486 -20.4787 -20.5536 PRESSURE: 29880 -74.6692 -135.082 51.4361 -97.794 -200.505 -121.675 69.4188 -89.0896 -98.4709 GPRESSURE: 29880 30.6283 -116.768 33.0579 -41.2882 -173.998 -142.171 125.533 -101.896 -122.77 PRESSAVG: 29880 72.5819 31.363 45.8265 72.4995 -145.477 -50.006 89.4452 -14.1773 -12.9225 GPRESSAVG: 29880 73.0473 29.3236 45.3039 77.914 -145.131 -46.2138 77.4931 -16.9331 -13.656 TIMING: 29880 CPU: 90.1162, 0.00290013/step Wall: 90.1162, 0.00290013/step, 0.378725 hours remaining, 202.160156 MB of memory in use. ENERGY: 29880 753.6180 2083.8497 1996.9188 121.0920 -206353.0597 17794.8973 120.9375 0.0000 34402.3786 -149079.3677 300.4445 -183481.7463 -148980.3511 297.7363 -124.5485 -88.7132 558023.1750 -28.6059 -28.5798 PRESSURE: 29920 156.939 -69.2257 95.9573 -53.1798 174.112 -186.224 82.3664 -73.1153 32.942 GPRESSURE: 29920 141.492 -46.8953 16.6252 -103.369 210.06 -164.013 142.45 -155.546 102.563 PRESSAVG: 29920 83.1681 13.2329 6.48372 38.0931 62.841 -205.082 1.41447 -125.984 63.5226 GPRESSAVG: 29920 85.7615 26.3695 7.71467 32.3456 58.9833 -213.348 8.8053 -119.191 64.7378 TIMING: 29920 CPU: 90.2318, 0.00289176/step Wall: 90.2318, 0.00289176/step, 0.3776 hours remaining, 202.160156 MB of memory in use. ENERGY: 29920 720.9472 2116.9047 1981.0317 116.7785 -206607.0701 18184.0724 103.8156 0.0000 34311.0612 -149072.4588 299.6470 -183383.5200 -148968.9548 299.5058 121.3309 151.3718 558711.8896 69.8439 69.8276 PRESSURE: 29960 -42.5718 173.167 96.6215 112.857 -90.6165 -58.1057 9.72064 4.16423 -11.1108 GPRESSURE: 29960 -15.6433 212.26 218.431 33.6044 -60.1171 -49.6084 -110.102 46.3706 26.8339 PRESSAVG: 29960 17.6591 28.5077 117.729 6.59891 -3.14012 -91.6554 70.4885 -2.45887 -107.644 GPRESSAVG: 29960 10.7687 19.6708 111.281 7.91364 -1.57391 -90.0059 66.7995 -3.90221 -102.421 TIMING: 29960 CPU: 90.3483, 0.00291178/step Wall: 90.3483, 0.00291178/step, 0.380181 hours remaining, 202.160156 MB of memory in use. ENERGY: 29960 700.8729 2104.3643 1979.4604 119.4027 -206117.0769 17628.7950 108.8440 0.0000 34449.7783 -149025.5593 300.8585 -183475.3376 -148923.5194 299.8132 -48.0997 -16.3088 558920.3567 -31.0415 -31.0753 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 30000 94.7988 273.78 7.1681 121.881 -62.609 -14.672 -130.201 -10.797 -37.7886 GPRESSURE: 30000 93.3529 264.208 66.4715 165.419 -6.27022 30.6237 -92.0193 38.4587 14.9446 PRESSAVG: 30000 -7.86012 203.77 44.9164 101.097 18.2462 -33.9403 -84.584 1.58146 -19.836 GPRESSAVG: 30000 -0.815416 211.04 52.4213 95.124 19.047 -21.5158 -84.3852 -1.03416 -27.7128 TIMING: 30000 CPU: 90.5288, 0.00451173/step Wall: 90.5288, 0.00451173/step, 0.589031 hours remaining, 202.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 756.5117 2118.4891 1981.1636 119.6269 -206118.7409 17886.0769 120.0104 0.0000 34158.7592 -148978.1034 298.3169 -183136.8625 -148891.5556 299.1988 -1.8663 34.0091 558639.4835 -3.1500 -3.1604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 PRESSURE: 30040 -9.63595 177.936 324.5 18.5625 158.347 -228.539 220.745 -187.005 -117.877 GPRESSURE: 30040 23.0065 200.835 350.902 21.7392 207.809 -159.536 201.375 -189.249 -85.6282 PRESSAVG: 30040 24.82 129.021 184.798 -42.0358 91.2197 -83.0558 62.4907 -63.1061 0.120105 GPRESSAVG: 30040 19.8416 135.524 191.36 -40.6734 88.7595 -97.9669 61.5166 -57.6604 6.68928 TIMING: 30040 CPU: 90.6476, 0.00297185/step Wall: 90.6476, 0.00297185/step, 0.387958 hours remaining, 202.160156 MB of memory in use. ENERGY: 30040 755.9359 2072.2908 1968.0111 117.6235 -206291.6011 18029.4963 131.5970 0.0000 34162.6391 -149054.0075 298.3508 -183216.6465 -148964.0062 298.7090 10.2781 48.3959 557526.1527 38.7199 38.4301 PRESSURE: 30080 -122.225 75.1168 -61.8806 -7.21621 -26.3572 -90.2889 -37.5661 -79.5008 162.396 GPRESSURE: 30080 -39.0717 57.3103 -162.242 -34.8078 1.53381 -165.807 34.5859 -62.2164 161.411 PRESSAVG: 30080 -38.0221 72.4377 131.966 -60.222 83.8668 -146.014 96.5885 -101.39 -121.779 GPRESSAVG: 30080 -34.4593 63.5056 139.382 -57.9849 83.5288 -136.17 80.2444 -112.334 -125.238 TIMING: 30080 CPU: 90.767, 0.00298347/step Wall: 90.767, 0.00298348/step, 0.389443 hours remaining, 202.160156 MB of memory in use. ENERGY: 30080 736.1438 2029.1981 1965.1661 119.1958 -206037.0741 17715.7196 125.2213 0.0000 34331.2644 -149015.1652 299.8235 -183346.4296 -148913.3397 298.4472 4.6044 41.2911 557120.8447 -25.3115 -25.3894 PRESSURE: 30120 -107.897 -49.1933 -140.66 -44.1575 -110.437 -134.837 -54.0192 -211.94 -216.631 GPRESSURE: 30120 -61.2471 -36.7361 -209.029 -10.2343 -104.22 -109.019 -37.357 -131.906 -178.095 PRESSAVG: 30120 -6.20585 -12.6475 -77.8174 -37.46 -31.9333 -122.762 -28.5878 -160.758 -67.302 GPRESSAVG: 30120 -9.73784 -21.4679 -80.8687 -27.5459 -29.9262 -126.773 -16.1819 -154.529 -65.2328 TIMING: 30120 CPU: 90.8843, 0.00293257/step Wall: 90.8843, 0.00293257/step, 0.382766 hours remaining, 202.160156 MB of memory in use. ENERGY: 30120 719.0355 2087.4102 1974.7309 111.2324 -205933.7959 17531.5605 125.2392 0.0000 34305.9891 -149078.5980 299.6027 -183384.5871 -148978.5542 298.2101 -144.9882 -114.5207 558061.8961 -35.1471 -34.9656 PRESSURE: 30160 -154.509 7.30501 -134.676 54.5047 24.2492 21.0719 -30.2256 -62.3877 -134.433 GPRESSURE: 30160 -144.012 132.129 -243.21 3.32054 46.8108 -96.1979 4.49531 36.4812 -77.0486 PRESSAVG: 30160 69.396 -9.6546 -126.759 15.286 -40.7874 -67.7976 -23.7525 -152.156 -36.1269 GPRESSAVG: 30160 71.5631 -1.45405 -135.43 7.1252 -41.773 -74.1323 -14.6758 -153.746 -38.4795 TIMING: 30160 CPU: 91.0021, 0.00294591/step Wall: 91.0021, 0.00294591/step, 0.384474 hours remaining, 202.160156 MB of memory in use. ENERGY: 30160 749.0833 2087.8388 1979.3941 121.8527 -205971.7023 17575.7862 117.5075 0.0000 34363.6679 -148976.5717 300.1065 -183340.2397 -148878.4551 298.9642 -88.2309 -58.0831 558540.8555 -2.5061 -2.8965 PRESSURE: 30200 -329.198 -174.807 9.47349 -142.911 -37.9937 61.1239 -14.5889 -29.8664 -216.507 GPRESSURE: 30200 -319.561 -143.181 35.8568 -143.278 -19.2221 8.75824 -77.5786 0.575849 -138.828 PRESSAVG: 30200 -27.4365 -51.4414 15.9912 -3.58637 6.01379 -58.731 63.9552 -153.004 -43.672 GPRESSAVG: 30200 -34.8651 -51.8942 26.4341 -10.4961 8.73126 -54.772 51.6609 -150.907 -38.6993 TIMING: 30200 CPU: 91.1192, 0.00292651/step Wall: 91.1192, 0.00292652/step, 0.38191 hours remaining, 202.160156 MB of memory in use. ENERGY: 30200 735.0773 2074.7977 1979.5053 106.1175 -205699.0426 17499.0041 118.7687 0.0000 34241.1385 -148944.6334 299.0364 -183185.7719 -148844.1131 299.3623 -194.5661 -159.2038 558585.0659 -21.6982 -21.6111 PRESSURE: 30240 -167.042 32.0624 150.109 70.5089 -56.0896 -138.613 41.7218 -183.184 64.7253 GPRESSURE: 30240 -132.054 42.6168 187.95 64.5716 -26.8644 -81.613 -16.0589 -172.779 91.5231 PRESSAVG: 30240 -68.2195 -70.2792 75.4179 -37.6302 -94.2658 -23.1422 -4.19359 -71.3656 85.0745 GPRESSAVG: 30240 -65.0012 -70.8468 67.2976 -29.9228 -90.8514 -16.6566 -0.760289 -79.5472 77.8833 TIMING: 30240 CPU: 91.2352, 0.00290034/step Wall: 91.2352, 0.00290034/step, 0.378462 hours remaining, 202.160156 MB of memory in use. ENERGY: 30240 742.9025 2110.0416 1985.7444 105.3618 -205780.3110 17591.6705 116.8427 0.0000 34205.5107 -148922.2368 298.7252 -183127.7475 -148825.6934 299.0893 -52.8020 -22.4649 558095.0961 -25.8036 -25.9898 PRESSURE: 30280 -141.119 76.0591 18.3072 116.666 -68.9101 29.7387 -89.1632 -62.6929 -143.72 GPRESSURE: 30280 -141.049 141.049 37.0016 83.4094 -31.1549 11.507 -48.6983 12.6969 -88.3893 PRESSAVG: 30280 -1.24548 6.92018 74.5192 49.5413 55.2449 52.3978 -31.5367 -7.42909 19.488 GPRESSAVG: 30280 3.71207 9.90682 67.6403 47.8037 44.5375 55.6699 -28.6854 2.05672 25.509 TIMING: 30280 CPU: 91.3519, 0.00291713/step Wall: 91.3519, 0.00291713/step, 0.380621 hours remaining, 202.160156 MB of memory in use. ENERGY: 30280 707.3985 2112.0086 1976.9771 126.6222 -206024.5919 17803.1007 126.3998 0.0000 34249.9071 -148922.1777 299.1130 -183172.0848 -148830.1548 299.4489 -117.9164 -86.8644 557303.5927 24.4958 24.5862 PRESSURE: 30320 97.0285 -5.5556 144.06 24.1361 -112.231 257.541 90.9014 147.185 -244.13 GPRESSURE: 30320 111.051 -4.60327 60.9523 33.3888 -56.4305 242.767 39.6352 99.0028 -217.221 PRESSAVG: 30320 43.0915 -53.0219 114.314 -21.1711 -44.9144 90.4946 28.5099 -24.2245 -227.491 GPRESSAVG: 30320 42.1149 -58.6821 126.933 -18.8194 -38.7274 87.8292 25.1474 -31.2015 -232.881 TIMING: 30320 CPU: 91.4692, 0.00293336/step Wall: 91.4692, 0.00293336/step, 0.382706 hours remaining, 202.160156 MB of memory in use. ENERGY: 30320 762.6485 2087.4388 1963.3135 124.4518 -206169.6586 17820.5591 128.1105 0.0000 34290.2359 -148992.9004 299.4652 -183283.1363 -148895.9421 299.6203 -86.4440 -54.2001 557487.4899 -76.4380 -76.4978 PRESSURE: 30360 -160.365 -72.949 131.653 -33.496 349.342 219.25 138.33 143.529 109.417 GPRESSURE: 30360 -91.4861 -82.3945 93.8179 27.25 364.954 202.332 210.228 160.035 135.516 PRESSAVG: 30360 -28.7507 -72.3448 123.331 -41.5812 166.26 233.947 91.746 142.896 -73.9216 GPRESSAVG: 30360 -31.0109 -75.2992 121.377 -51.8181 162.263 231.899 94.0805 148.494 -67.1951 TIMING: 30360 CPU: 91.5865, 0.00293197/step Wall: 91.5865, 0.00293197/step, 0.382492 hours remaining, 202.160156 MB of memory in use. ENERGY: 30360 739.7422 2090.5786 1984.1114 125.0913 -206432.5499 18110.8203 131.2318 0.0000 34218.6573 -149032.3171 298.8400 -183250.9744 -148939.8250 299.6511 99.4646 136.3282 556906.6221 21.1958 21.3525 PRESSURE: 30400 -49.8878 -49.3063 125.783 10.2622 55.0662 74.4152 204.78 110.929 -514.62 GPRESSURE: 30400 -31.2466 -55.2876 137.673 5.38489 76.0143 85.5533 227.164 126.655 -464.424 PRESSAVG: 30400 62.1543 -101.848 94.7825 -54.153 71.7383 152.487 147.108 137.828 -81.7517 GPRESSAVG: 30400 64.578 -100.817 103.622 -36.9963 71.8154 162.982 137.51 132.346 -85.645 TIMING: 30400 CPU: 91.701, 0.00286366/step Wall: 91.701, 0.00286366/step, 0.373549 hours remaining, 202.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30400 747.3529 2052.7691 1979.5278 117.8268 -206012.4019 17644.0343 129.0973 0.0000 34300.3843 -149041.4094 299.5538 -183341.7937 -148942.2404 298.8808 -169.8139 -139.8854 558116.9922 17.3803 16.9161 PRESSURE: 30440 51.2682 -145.483 -179.982 -175.381 17.1484 29.8166 -89.8406 132.641 -356.617 GPRESSURE: 30440 55.6318 -103.344 -195.995 -118.55 88.9077 108.46 -67.3118 151.733 -324.916 PRESSAVG: 30440 25.2367 10.0073 -23.4876 26.5326 170.618 64.3426 79.2018 128.833 -275.107 GPRESSAVG: 30440 24.5286 8.54291 -41.2008 15.351 170.766 46.8347 85.1702 133.464 -272.498 TIMING: 30440 CPU: 91.8177, 0.00291727/step Wall: 91.8177, 0.00291727/step, 0.38051 hours remaining, 202.160156 MB of memory in use. ENERGY: 30440 736.8636 2066.1683 1991.3141 116.2731 -206245.6651 17707.1244 118.3020 0.0000 34451.4004 -149058.2192 300.8726 -183509.6196 -148961.2006 299.3512 -96.0667 -60.1254 557837.9792 -26.4175 -25.7345 PRESSURE: 30480 83.6213 41.0714 -141.055 -5.30423 278.571 -81.903 -106.134 127.384 -16.1679 GPRESSURE: 30480 94.4407 72.5178 -98.311 -24.9721 345.899 -23.5515 -175.878 68.2739 11.3421 PRESSAVG: 30480 102.212 -23.0308 -101.446 -63.3666 89.023 -93.1265 -48.7584 65.4939 -148.056 GPRESSAVG: 30480 98.3413 -19.1592 -102.659 -59.1558 95.8749 -84.2335 -51.4616 69.6924 -150.792 TIMING: 30480 CPU: 91.9352, 0.00293675/step Wall: 91.9352, 0.00293675/step, 0.383018 hours remaining, 202.160156 MB of memory in use. ENERGY: 30480 713.0123 2027.8780 1960.0438 102.7685 -206173.3704 17935.2520 122.7101 0.0000 34174.2501 -149137.4556 298.4522 -183311.7057 -149043.3409 299.8828 115.3413 150.5605 557482.4767 14.3929 14.4748 PRESSURE: 30520 -197.767 81.7047 -139.412 85.0843 95.6591 -412.559 -117.677 -270.178 -394.064 GPRESSURE: 30520 -161.42 120.023 -175.473 78.362 132.31 -341.086 -45.8082 -239.572 -367.95 PRESSAVG: 30520 -34.2988 48.1103 -58.2853 25.8513 91.4158 -135.219 -42.9889 59.5887 -49.6821 GPRESSAVG: 30520 -28.9652 49.6676 -48.7817 26.7156 89.7124 -132.625 -39.6646 51.8339 -52.52 TIMING: 30520 CPU: 92.0513, 0.00290166/step Wall: 92.0513, 0.00290165/step, 0.378408 hours remaining, 202.160156 MB of memory in use. ENERGY: 30520 805.1312 2036.6949 1970.1767 114.2217 -206332.7907 17784.5795 122.7568 0.0000 34361.7472 -149137.4829 300.0897 -183499.2301 -149046.5857 299.0951 -165.3905 -132.3534 557648.9083 2.4783 2.7424 PRESSURE: 30560 118.51 -265.785 -117.494 -176.855 88.8742 -127.112 -26.3941 -64.469 -90.8701 GPRESSURE: 30560 156.466 -221.608 -42.7555 -67.5263 156.248 -173.572 -100.59 -51.1134 -79.3287 PRESSAVG: 30560 -67.5932 -14.6427 -103.247 33.7821 40.261 -92.8911 -45.9883 10.8835 -21.2705 GPRESSAVG: 30560 -69.4417 -15.8154 -112.066 35.4216 40.7797 -104.313 -42.5125 17.6238 -20.9483 TIMING: 30560 CPU: 92.1689, 0.00293998/step Wall: 92.1689, 0.00293998/step, 0.383374 hours remaining, 202.160156 MB of memory in use. ENERGY: 30560 703.1297 2070.5827 1986.3494 127.8516 -206205.4935 17945.8906 122.8517 0.0000 34108.1476 -149140.6901 297.8749 -183248.8377 -149036.8271 298.3149 38.8379 77.7953 558172.5686 -16.2009 -16.5368 PRESSURE: 30600 -364.709 38.0498 -295.353 152.023 -214.568 56.7327 -92.6575 25.8845 -62.7209 GPRESSURE: 30600 -338.37 118.396 -279.476 64.3747 -191.173 69.0226 -69.4654 22.2437 -5.28974 PRESSAVG: 30600 -108.632 -49.1686 -232.639 59.5944 64.4113 -19.0716 -88.9222 -12.9804 9.18966 GPRESSAVG: 30600 -105.055 -42.1772 -226.05 53.0487 58.1253 -18.1035 -94.9369 -12.1264 12.2272 TIMING: 30600 CPU: 92.2861, 0.00293223/step Wall: 92.2861, 0.00293223/step, 0.38233 hours remaining, 202.160156 MB of memory in use. ENERGY: 30600 768.5599 2042.0579 2001.3574 101.6941 -206115.5304 17702.8567 131.1183 0.0000 34247.9674 -149119.9188 299.0960 -183367.8862 -149016.7092 298.2935 -213.9990 -178.2777 558004.3823 -11.6771 -11.5675 PRESSURE: 30640 -4.51167 -32.8223 -83.9627 60.6557 -260.424 -52.8668 168.489 -110.374 318.448 GPRESSURE: 30640 14.1829 31.0666 -104.378 -0.412959 -276.537 11.335 120.75 -62.8364 421.173 PRESSAVG: 30640 -121.756 -27.6111 -185.903 81.137 -182.033 32.9922 38.6997 -7.00741 113.708 GPRESSAVG: 30640 -124.299 -37.6093 -190.053 80.9812 -177.842 41.0388 38.9807 -8.64259 112.736 TIMING: 30640 CPU: 92.4044, 0.00295598/step Wall: 92.4044, 0.00295598/step, 0.385394 hours remaining, 202.160156 MB of memory in use. ENERGY: 30640 736.8168 2073.4584 1981.3596 123.9795 -206627.3558 18133.3032 129.9535 0.0000 34329.3018 -149119.1831 299.8063 -183448.4848 -149021.1172 298.8687 17.8376 52.9397 557366.2611 -63.3604 -63.1351 PRESSURE: 30680 -18.982 142.787 -156.352 186.728 -75.4847 -103.852 21.114 -104.586 425.293 GPRESSURE: 30680 1.74413 182.531 -93.2206 140.651 -51.3937 -64.5155 35.3414 -116.974 483.238 PRESSAVG: 30680 -3.39723 56.8554 -77.2134 128.539 -135.241 -5.30174 155.698 -39.966 204.616 GPRESSAVG: 30680 -2.45932 64.9019 -70.2106 128.313 -135.423 -21.7398 162.235 -35.0193 203.567 TIMING: 30680 CPU: 92.5223, 0.00294749/step Wall: 92.5223, 0.00294749/step, 0.384255 hours remaining, 202.160156 MB of memory in use. ENERGY: 30680 718.4341 2072.0469 1989.7381 100.8035 -206611.9266 18292.7456 127.0013 0.0000 34166.9819 -149144.1752 298.3888 -183311.1571 -149040.6601 299.1858 110.2753 144.5294 557828.8247 21.9924 21.8949 PRESSURE: 30720 -84.0659 148.916 -1.29318 91.6451 69.1045 -194.993 147.779 -136.235 174.962 GPRESSURE: 30720 -96.3617 157.794 99.5747 36.6287 149.171 -218.248 99.7496 -124.891 214.288 PRESSAVG: 30720 -113.157 47.0554 -64.6347 41.9701 -12.5564 -81.2193 112.84 -60.1987 109.192 GPRESSAVG: 30720 -115.476 49.2641 -54.8971 34.7745 -11.6249 -69.7061 108.308 -72.8721 111.366 TIMING: 30720 CPU: 92.6398, 0.00293881/step Wall: 92.6398, 0.00293881/step, 0.38309 hours remaining, 202.160156 MB of memory in use. ENERGY: 30720 756.1179 2066.7093 2008.3924 104.2989 -206718.5758 18168.4716 114.6508 0.0000 34360.7339 -149139.2010 300.0808 -183499.9349 -149044.8273 299.0744 53.3334 89.0324 557251.2893 -5.5070 -5.2449 PRESSURE: 30760 320.694 38.3511 4.5288 -52.8416 255.941 -12.2043 22.7499 93.9515 -194.122 GPRESSURE: 30760 309.965 54.7181 -81.1117 -32.9919 253.758 0.559232 36.864 76.3051 -85.6601 PRESSAVG: 30760 35.5879 118.438 -16.5885 34.6358 53.6065 -133.777 61.4961 -44.4586 -12.6247 GPRESSAVG: 30760 37.0593 104.694 -43.5167 56.9805 53.3078 -122.658 61.643 -46.1512 -13.4021 TIMING: 30760 CPU: 92.7549, 0.00287714/step Wall: 92.7549, 0.00287714/step, 0.375019 hours remaining, 202.160156 MB of memory in use. ENERGY: 30760 708.3458 2134.9056 2006.1067 114.4213 -206622.3337 18108.7444 103.5877 0.0000 34328.1466 -149118.0755 299.7962 -183446.2221 -149025.4779 299.4131 127.5042 159.3543 557983.8270 25.5232 25.6550 PRESSURE: 30800 -274.206 65.3591 270.495 8.93272 -511.523 -159.779 181.65 -88.9484 -38.7382 GPRESSURE: 30800 -178.946 31.0506 247.333 6.57813 -456.218 -251.913 197.675 -73.3669 -77.4045 PRESSAVG: 30800 65.8514 3.0869 100.535 -74.9762 -20.8746 -158.579 59.4621 -80.3513 35.0711 GPRESSAVG: 30800 62.4433 10.2514 111.856 -92.4842 -19.6926 -172.021 58.7506 -79.7525 38.0086 TIMING: 30800 CPU: 92.8723, 0.00293485/step Wall: 92.8723, 0.00293485/step, 0.382508 hours remaining, 202.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30800 746.5477 2143.1831 1945.2863 112.0375 -206120.7037 17556.4316 119.7755 0.0000 34383.1812 -149114.2607 300.2769 -183497.4420 -149018.5636 298.7692 -274.8221 -237.5229 558462.9572 26.6826 26.9198 PRESSURE: 30840 159.501 -181.229 176.903 -202.831 16.4874 76.9204 73.3398 105.972 -182.903 GPRESSURE: 30840 167.07 -154.795 100.763 -165.562 37.4307 126.015 58.1754 73.4468 -108.986 PRESSAVG: 30840 -65.7412 -23.2212 200.604 -59.4279 10.1162 -102.677 105.106 -51.9351 -43.2505 GPRESSAVG: 30840 -62.377 -18.7982 198.672 -55.3685 6.11038 -98.5847 106.293 -49.5607 -43.1754 TIMING: 30840 CPU: 92.9911, 0.00296924/step Wall: 92.9911, 0.00296924/step, 0.386958 hours remaining, 202.160156 MB of memory in use. ENERGY: 30840 748.9686 2140.9969 1998.3139 123.2236 -206233.3084 17762.4403 130.9172 0.0000 34141.8072 -149186.6407 298.1689 -183328.4478 -149092.0942 298.9058 -2.3047 31.8381 557587.4179 -32.9585 -33.1473 PRESSURE: 30880 88.9636 -204.147 324.267 -172.43 157.421 -7.07429 228.348 -45.723 161.663 GPRESSURE: 30880 178.159 -171.373 258.558 -182.421 190.892 -10.4336 196.097 -116.031 153.935 PRESSAVG: 30880 134.271 -77.3466 122.484 -61.8671 -90.7676 22.8663 19.8879 28.398 -73.8764 GPRESSAVG: 30880 138.561 -86.1257 125.068 -50.4502 -87.06 12.4298 16.5102 33.8644 -81.0401 TIMING: 30880 CPU: 93.1072, 0.0029038/step Wall: 93.1072, 0.0029038/step, 0.378397 hours remaining, 202.160156 MB of memory in use. ENERGY: 30880 727.8647 2100.1662 1999.2843 116.9567 -206457.4278 18080.7341 115.8599 0.0000 34157.1115 -149159.4505 298.3026 -183316.5620 -149065.8476 298.4086 136.0159 174.3287 557401.3926 -10.1244 -9.8463 PRESSURE: 30920 -98.0976 -63.5107 29.716 -25.1543 322.846 40.517 -96.4731 -105.81 66.5559 GPRESSURE: 30920 -62.8916 -27.0612 -137.609 -40.4695 344.504 110.783 -42.0554 -100.884 100.145 PRESSAVG: 30920 -52.1125 -115.279 -14.3525 -78.7439 10.8396 89.4419 -120.513 -0.146971 86.5064 GPRESSAVG: 30920 -53.7452 -113.181 -7.88857 -84.4519 12.3365 108.747 -123.259 1.62423 86.4831 TIMING: 30920 CPU: 93.2249, 0.0029426/step Wall: 93.2249, 0.0029426/step, 0.383421 hours remaining, 202.160156 MB of memory in use. ENERGY: 30920 727.8447 2088.3102 1981.4497 107.7252 -206545.0998 17975.3082 117.9872 0.0000 34320.0644 -149226.4102 299.7257 -183546.4746 -149134.3018 298.7865 97.1015 127.2525 556842.8528 15.0778 15.0248 PRESSURE: 30960 99.9404 -46.6711 38.5668 20.7897 -70.2583 238.984 -2.92439 90.1281 -36.7358 GPRESSURE: 30960 148.165 -96.1517 -34.2593 -48.4468 -65.9862 157.021 0.170588 83.681 14.1289 PRESSAVG: 30960 36.9996 -36.7007 66.3501 7.22224 165.283 200.584 -15.5668 37.2424 11.3889 GPRESSAVG: 30960 36.1696 -36.4917 60.5731 -4.20709 157.683 190.57 -14.8073 25.5778 20.0912 TIMING: 30960 CPU: 93.3429, 0.00294805/step Wall: 93.3429, 0.00294805/step, 0.384098 hours remaining, 202.160156 MB of memory in use. ENERGY: 30960 717.3547 2120.3469 1996.0647 112.8298 -206094.7787 17733.8662 124.3651 0.0000 33892.1653 -149397.7859 295.9887 -183289.9512 -149301.8022 297.9087 -2.3512 32.1024 557097.7673 71.2237 71.3145 PRESSURE: 31000 -8.19883 103.776 2.44268 159.115 252.958 6.14992 -4.43973 58.8387 -120.58 GPRESSURE: 31000 -17.0462 105.206 95.2955 134.923 293.275 -70.7532 -44.5579 122.491 -44.4609 PRESSAVG: 31000 -26.472 -66.8436 -50.6808 4.95565 15.4857 152.383 -78.0436 104.26 -58.2139 GPRESSAVG: 31000 -27.7343 -66.07 -50.1087 -2.73094 19.6905 145.545 -77.5536 111.475 -61.0445 TIMING: 31000 CPU: 93.4618, 0.002974/step Wall: 93.4618, 0.002974/step, 0.387446 hours remaining, 202.160156 MB of memory in use. ENERGY: 31000 748.9749 2063.7975 1986.9921 114.3156 -206535.4180 17932.0564 126.8773 0.0000 34143.7271 -149418.6771 298.1857 -183562.4042 -149321.4542 297.5746 41.3933 77.2559 556089.6854 -23.0667 -23.0294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE Equilibration.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 258.814 -70.9901 62.3793 23.0268 -6.33676 91.0769 58.9981 158.404 -259.996 GPRESSURE: 31040 316.466 -131.204 14.0647 86.5816 26.492 15.7031 138.455 139.86 -239.355 PRESSAVG: 31040 -34.0725 12.8421 106.876 80.2705 69.216 60.2362 107.5 140.357 -202.993 GPRESSAVG: 31040 -33.9018 15.5118 107.708 89.1629 68.6597 70.8716 97.5283 135.313 -204.372 TIMING: 31040 CPU: 93.7583, 0.00741134/step Wall: 93.7583, 0.00741134/step, 0.965451 hours remaining, 202.160156 MB of memory in use. ENERGY: 31040 664.0293 2093.5599 1999.2603 110.9415 -206325.0566 17865.2395 123.1755 0.0000 34003.3858 -149465.4647 296.9600 -183468.8505 -149360.5772 296.6105 -2.5062 34.5342 556450.8773 -55.9498 -56.5380 PRESSURE: 31080 -37.8869 -119.049 54.0535 -33.1887 -156.534 5.4111 55.2133 111.928 -562.656 GPRESSURE: 31080 -0.799232 -210.837 76.5689 20.9282 -112.849 54.3648 44.218 162.383 -530.995 PRESSAVG: 31080 144.243 -61.0307 37.2403 33.4478 102.594 15.0566 33.5259 82.488 -210.483 GPRESSAVG: 31080 146.731 -58.7167 31.7 30.289 100.771 12.8585 45.4869 90.2927 -210.659 TIMING: 31080 CPU: 93.8753, 0.00292522/step Wall: 93.8753, 0.00292522/step, 0.381026 hours remaining, 202.160156 MB of memory in use. ENERGY: 31080 712.9303 2111.1537 2010.8284 127.4633 -206426.5330 17768.4494 126.1455 0.0000 34078.4359 -149491.1264 297.6155 -183569.5623 -149397.8159 297.8397 -252.3590 -214.8813 557160.9312 12.1178 12.2813 PRESSURE: 31120 -94.1179 49.8319 79.0097 71.6064 -321.411 -179.397 58.8327 13.0255 -61.4091 GPRESSURE: 31120 -6.09746 62.0878 71.8493 61.4031 -278.548 -146.522 53.2162 59.8239 -86.6577 PRESSAVG: 31120 114.747 -13.8514 7.58338 34.338 -69.4258 -68.7811 6.26498 86.8117 -109.479 GPRESSAVG: 31120 117.112 -22.8743 6.86041 42.8832 -73.0649 -65.4293 19.0337 88.643 -108.559 TIMING: 31120 CPU: 93.9936, 0.00295738/step Wall: 93.9936, 0.00295738/step, 0.385182 hours remaining, 202.160156 MB of memory in use. ENERGY: 31120 696.2999 2120.2419 2005.4482 118.4992 -206477.9920 17823.9667 121.3612 0.0000 34225.1086 -149367.0663 298.8964 -183592.1749 -149279.6988 298.7793 -158.9794 -123.7677 557671.0534 -21.3859 -21.5040 PRESSURE: 31160 -184.538 44.979 197.51 21.6198 198.292 -121.764 94.5343 42.7798 -39.6189 GPRESSURE: 31160 -144.234 127.856 194.9 -48.7996 205.393 -65.8963 88.1877 142.041 11.5596 PRESSAVG: 31160 -5.62054 -13.8103 -4.26951 -8.30528 95.0905 -115.307 -63.662 71.2581 -25.9935 GPRESSAVG: 31160 -11.0722 -6.80099 7.39429 -16.5941 100.457 -121.05 -81.5728 69.8133 -25.299 TIMING: 31160 CPU: 94.1109, 0.00293383/step Wall: 94.1109, 0.00293383/step, 0.382083 hours remaining, 202.160156 MB of memory in use. ENERGY: 31160 724.2834 2133.4176 1991.6230 120.7295 -206848.6727 18139.6929 114.5140 0.0000 34139.9615 -149484.4510 298.1528 -183624.4125 -149387.6055 298.0263 -8.6217 24.2393 557013.7171 21.1588 21.3620 PRESSURE: 31200 78.9331 10.2381 68.5811 -52.0213 -62.7578 3.30081 -109.926 90.8868 -146.533 GPRESSURE: 31200 120.675 -15.251 59.182 13.4884 -71.4563 -29.1785 -42.3797 110.467 -87.5204 PRESSAVG: 31200 125.94 30.4184 132.317 -12.2464 -35.0836 -125.608 -16.5966 0.286481 -61.4803 GPRESSAVG: 31200 125.716 22.915 129.58 1.31626 -41.4089 -124.221 -10.001 -4.77652 -55.7171 TIMING: 31200 CPU: 94.2303, 0.00298334/step Wall: 94.2303, 0.00298334/step, 0.388497 hours remaining, 202.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31200 721.6980 2063.5208 2002.6340 93.4780 -206309.2295 17788.1515 112.7021 0.0000 34103.1976 -149423.8475 297.8317 -183527.0451 -149329.5192 297.8922 -43.4525 -12.7672 558242.6731 9.7921 9.5301 PRESSURE: 31240 7.48273 -257.787 29.1259 -336.876 -207.954 84.6828 -147.542 96.0041 16.7448 GPRESSURE: 31240 82.4369 -286.978 106.176 -267.662 -140.528 7.88606 -115.832 43.2965 -11.5977 PRESSAVG: 31240 53.8964 -89.5535 161.24 -165.658 -70.8506 22.671 -24.6411 70.9948 -17.8605 GPRESSAVG: 31240 53.4927 -85.3328 150.913 -174.238 -61.9571 25.2363 -22.4155 66.987 -26.2846 TIMING: 31240 CPU: 94.3476, 0.00293381/step Wall: 94.3476, 0.00293381/step, 0.382015 hours remaining, 202.160156 MB of memory in use. ENERGY: 31240 712.0201 2077.3277 2004.0039 108.4247 -206268.3309 17767.4092 106.6955 0.0000 34117.6068 -149374.8430 297.9575 -183492.4498 -149273.2815 298.0386 -61.2421 -23.2296 557870.3388 -11.6049 -11.5830 PRESSURE: 31280 33.5915 -59.1379 -9.26748 -124.986 -112.413 1.59448 -94.5167 -79.2187 -130.147 GPRESSURE: 31280 41.6829 -115.549 4.91436 -119.276 -95.4871 -26.2364 -60.7682 -61.5396 -62.354 PRESSAVG: 31280 39.1153 29.6955 94.6365 -36.2532 2.69153 -35.8633 -25.8115 -67.5046 -40.6179 GPRESSAVG: 31280 37.0429 28.1408 90.2773 -33.7121 1.4896 -31.3726 -24.8158 -70.2136 -37.6213 TIMING: 31280 CPU: 94.4657, 0.00295114/step Wall: 94.4657, 0.00295114/step, 0.384238 hours remaining, 202.160156 MB of memory in use. ENERGY: 31280 739.8608 2085.7945 2005.9566 108.1521 -206268.3544 17887.2391 113.7692 0.0000 34090.2136 -149237.3685 297.7183 -183327.5821 -149137.0610 297.8773 -69.6560 -38.7194 557877.0988 0.3963 0.3037 PRESSURE: 31320 99.1945 -3.23008 -88.0426 -15.4265 164.236 3.83763 -66.9757 -32.8741 -196.291 GPRESSURE: 31320 126.747 -6.46402 -110.588 -57.3486 195.246 -24.3042 -130.021 9.42881 -157.047 PRESSAVG: 31320 97.4445 -107.781 57.8572 -152.479 -66.9617 -31.3113 25.0669 -101.541 46.8949 GPRESSAVG: 31320 96.4535 -108.548 72.7256 -154.806 -66.2074 -41.6262 18.8116 -95.0102 49.1761 TIMING: 31320 CPU: 94.5847, 0.00297603/step Wall: 94.5847, 0.00297603/step, 0.387445 hours remaining, 202.160156 MB of memory in use. ENERGY: 31320 757.5745 2122.5361 1983.9428 116.0730 -206875.7717 18099.8534 117.2320 0.0000 34410.3269 -149268.2330 300.5139 -183678.5599 -149179.2306 298.7485 22.3797 54.9819 557308.0198 25.7926 26.4741 PRESSURE: 31360 -13.9704 -15.4637 38.0695 -4.25153 288.431 -236.889 110.638 -168.053 -369.764 GPRESSURE: 31360 -30.2096 -0.953937 70.443 39.717 300.669 -177.028 168.107 -158.7 -258.169 PRESSAVG: 31360 -5.48375 -19.3275 -25.9218 -20.5934 178.283 -20.8214 25.3626 -3.40349 -140.567 GPRESSAVG: 31360 -1.99612 -19.5857 -30.8723 -10.4095 176.697 -14.2312 33.1094 1.27254 -142.383 TIMING: 31360 CPU: 94.7011, 0.00291072/step Wall: 94.7011, 0.00291072/step, 0.378911 hours remaining, 202.160156 MB of memory in use. ENERGY: 31360 749.1702 2071.7420 1998.3202 114.4338 -206443.3848 18047.1957 105.3053 0.0000 34044.8739 -149312.3438 297.3224 -183357.2177 -149219.3101 298.6118 -31.7681 4.0968 558158.9820 10.7442 10.7726 PRESSURE: 31400 -163.792 -150.534 -289.494 -113.151 -58.3582 43.316 -154.521 174.677 241.161 GPRESSURE: 31400 -196.647 -208.454 -344.76 -83.4434 57.8844 14.3985 -150.481 176.269 262.112 PRESSAVG: 31400 -65.3761 -138.155 -177.433 -108.576 123.247 -6.00369 -63.5912 104.315 -51.29 GPRESSAVG: 31400 -73.1768 -126.319 -184.72 -118.003 125.25 -12.3808 -66.5337 98.9683 -45.7111 TIMING: 31400 CPU: 94.8187, 0.00293812/step Wall: 94.8187, 0.00293812/step, 0.382445 hours remaining, 202.160156 MB of memory in use. ENERGY: 31400 727.2545 2077.3921 1993.1203 129.0402 -206634.6876 18054.9186 112.8530 0.0000 34270.0865 -149270.0223 299.2892 -183540.1089 -149172.6007 298.1247 6.3369 41.1163 557142.5204 2.1935 2.1207 PRESSURE: 31440 29.5704 191.749 -97.9461 266.442 86.9665 -76.0613 16.1776 1.78687 238.29 GPRESSURE: 31440 28.122 197.355 -60.7796 288.013 116.118 -144.481 -36.0692 89.8319 308.927 PRESSAVG: 31440 -159.599 -102.594 -44.6441 -49.8683 37.0583 17.5354 78.9902 132.295 97.0496 GPRESSAVG: 31440 -148.866 -113.27 -29.8267 -38.5431 35.3639 20.0605 71.8111 144.422 88.8665 TIMING: 31440 CPU: 94.9356, 0.0029226/step Wall: 94.9356, 0.0029226/step, 0.380392 hours remaining, 202.160156 MB of memory in use. ENERGY: 31440 712.5389 2123.1177 2000.0958 113.5185 -206255.5945 17848.8037 124.0448 0.0000 34132.3179 -149201.1571 298.0860 -183333.4750 -149108.2438 298.0676 118.2757 151.0555 557285.8245 -8.4969 -8.2117 PRESSURE: 31480 -9.03606 -27.6539 0.888279 37.6085 145.225 71.2082 109.1 72.5322 -130.288 GPRESSURE: 31480 -14.1373 -6.99371 -49.3441 -52.0156 204.879 92.4049 208.46 15.235 -82.5638 PRESSAVG: 31480 33.8207 51.8565 -40.4638 132.25 -27.936 101.186 79.5294 132.136 24.4028 GPRESSAVG: 31480 34.2341 58.4476 -47.3431 128.853 -33.7012 104.514 83.6174 123.998 29.5046 TIMING: 31480 CPU: 95.0542, 0.00296488/step Wall: 95.0542, 0.00296488/step, 0.385862 hours remaining, 202.160156 MB of memory in use. ENERGY: 31480 719.3329 2084.4926 1999.9387 110.2248 -206476.4349 17914.3773 124.8840 0.0000 34362.9165 -149160.2680 300.0999 -183523.1845 -149061.1775 298.9244 1.9670 36.0592 556206.2638 10.0958 10.0125 PRESSURE: 31520 -19.4695 -41.6682 -24.6725 13.7982 -158.448 131.203 -91.7834 31.0158 109.695 GPRESSURE: 31520 -15.2009 -65.078 -87.9314 35.7962 -106.257 128.892 -97.2081 63.1837 157.679 PRESSAVG: 31520 -52.4332 -71.3369 -77.839 -22.7383 -70.133 143.753 -63.3663 102.747 144.959 GPRESSAVG: 31520 -54.8225 -65.371 -82.4603 -32.1854 -65.1517 155.522 -56.7951 93.8431 141.981 TIMING: 31520 CPU: 95.1712, 0.00292562/step Wall: 95.1712, 0.00292562/step, 0.380721 hours remaining, 202.160156 MB of memory in use. ENERGY: 31520 732.7276 2057.7400 1970.7218 110.1803 -206190.9780 17712.2061 128.1362 0.0000 34380.5995 -149098.6665 300.2543 -183479.2661 -148998.0568 300.7636 -22.7410 12.0736 557239.7365 7.4644 7.3358 PRESSURE: 31560 -42.3727 -90.4034 217.601 -31.5483 -96.5924 77.2437 28.1192 -94.0634 458.71 GPRESSURE: 31560 46.9354 -174.593 214.63 -39.9723 -37.7749 79.9865 58.8301 -100.421 411.648 PRESSAVG: 31560 -71.0048 -92.6941 111.726 -30.3431 -183.572 173.479 -12.5064 27.6316 307.698 GPRESSAVG: 31560 -73.9943 -109.347 116.431 -21.3133 -180.756 163.488 -10.9383 30.1856 308.057 TIMING: 31560 CPU: 95.2869, 0.0028918/step Wall: 95.2869, 0.0028918/step, 0.376287 hours remaining, 202.160156 MB of memory in use. ENERGY: 31560 723.7309 2111.3443 1997.3613 114.6003 -206294.5371 17861.5819 125.3123 0.0000 34279.8450 -149080.7611 299.3744 -183360.6061 -148987.1854 300.2465 106.5816 140.2694 556281.0414 17.7072 17.7692 PRESSURE: 31600 -305.291 -24.6739 135.415 -15.7492 -281.275 140.298 -38.4319 -73.0055 -121.962 GPRESSURE: 31600 -340.053 -79.9334 97.2887 -21.9929 -216.177 157.36 46.9028 -158.775 -39.601 PRESSAVG: 31600 -124.634 -68.9725 226.519 -37.8539 20.6039 95.5669 8.06699 -104.718 144.988 GPRESSAVG: 31600 -119.191 -70.2901 218.514 -40.9933 14.5867 99.9081 7.27529 -102.153 145.701 TIMING: 31600 CPU: 95.4053, 0.00296049/step Wall: 95.4053, 0.00296049/step, 0.385193 hours remaining, 202.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 31600 745.5429 2045.6489 1989.7442 99.2100 -206151.3678 17671.6302 123.2139 0.0000 34405.6429 -149070.7347 300.4730 -183476.3776 -148967.6526 298.7371 -236.1761 -198.6104 557138.2244 13.6525 13.6988 PRESSURE: 31640 329.809 115.406 21.689 125.932 179.396 46.3448 0.933508 -91.9485 96.2435 GPRESSURE: 31640 352.771 48.4402 42.2741 174.359 210.636 1.56104 20.0281 -39.0898 150.54 PRESSAVG: 31640 0.390902 57.7659 50.4273 69.4144 39.5413 12.452 -29.8984 -172.438 42.7559 GPRESSAVG: 31640 -2.93923 60.135 49.6334 63.7482 40.6046 1.24566 -31.6425 -161.92 45.2208 TIMING: 31640 CPU: 95.5217, 0.00290995/step Wall: 95.5217, 0.00290995/step, 0.378585 hours remaining, 202.160156 MB of memory in use. ENERGY: 31640 710.0181 2066.9000 1993.9376 123.1161 -206189.5263 17957.8758 117.7497 0.0000 34178.2373 -149041.6917 298.4870 -183219.9290 -148951.5301 298.5989 201.8162 237.9824 556227.5588 27.5627 27.6287 PRESSURE: 31680 -383.81 42.7372 97.9694 56.3575 -228.458 -196.381 178.178 -242.902 -184.971 GPRESSURE: 31680 -376.279 52.2088 -34.5844 76.9104 -121.944 -194.553 218.378 -168.32 -206.435 PRESSAVG: 31680 -65.7015 20.3628 -51.4341 22.376 50.7731 -18.5953 -13.7742 -105.162 40.9954 GPRESSAVG: 31680 -67.3132 25.8261 -51.7598 23.4042 55.0367 -9.60451 -10.4517 -113.477 37.3416 TIMING: 31680 CPU: 95.6387, 0.00292474/step Wall: 95.6387, 0.00292474/step, 0.380476 hours remaining, 202.160156 MB of memory in use. ENERGY: 31680 749.2617 2091.0204 2024.8739 109.5407 -205844.8639 17524.9489 127.2227 0.0000 34249.0492 -148968.9462 299.1055 -183217.9955 -148876.9030 299.3318 -265.7463 -234.8861 557740.6438 8.6890 8.3551 PRESSURE: 31720 -88.8483 234.636 -76.9993 289.699 -46.7386 -3.14918 -31.8963 121.341 -1.85315 GPRESSURE: 31720 -28.8899 151.57 -137.183 326.165 -32.2632 27.3638 37.5082 73.2828 27.7511 PRESSAVG: 31720 -49.0621 148.461 -71.4599 199.922 15.5471 -96.7327 0.590187 -72.1828 58.3765 GPRESSAVG: 31720 -47.1681 148.299 -70.5585 202.67 12.6879 -99.4027 -2.10781 -74.9826 59.7939 TIMING: 31720 CPU: 95.7562, 0.00293899/step Wall: 95.7562, 0.00293899/step, 0.382297 hours remaining, 202.160156 MB of memory in use. ENERGY: 31720 701.6923 2087.1103 2013.6530 119.7138 -206073.3352 17749.3351 118.1781 0.0000 34247.1118 -149036.5408 299.0885 -183283.6526 -148941.3634 299.5062 -45.8134 -11.1340 556710.5524 8.2872 8.4379 PRESSURE: 31760 -179.237 5.82104 -122.206 15.469 -190.43 -164.868 -84.6829 28.6655 -193.185 GPRESSURE: 31760 -216.614 -1.27627 -152.422 18.2682 -91.7236 -122.441 -112.607 -14.1702 -147.81 PRESSAVG: 31760 -10.6157 78.4716 -119.422 116.885 5.6395 -160.168 -78.8897 10.8454 44.8615 GPRESSAVG: 31760 -9.89562 82.4108 -111.167 113.301 4.32922 -163.636 -75.8248 11.0074 45.4865 TIMING: 31760 CPU: 95.8709, 0.00286693/step Wall: 95.8709, 0.00286693/step, 0.372892 hours remaining, 202.160156 MB of memory in use. ENERGY: 31760 704.2301 2057.2586 2017.0862 124.2480 -206133.6919 17541.9291 112.6040 0.0000 34454.7284 -149121.6076 300.9017 -183576.3360 -149029.1717 300.0423 -187.6173 -152.0492 556793.5539 13.2951 13.3067 PRESSURE: 31800 -73.6828 267.031 41.5876 270.482 -168.57 -130.313 76.4778 88.5435 15.4108 GPRESSURE: 31800 8.55809 243.817 91.2912 251.413 -207.734 -92.3682 81.249 110.748 74.7313 PRESSAVG: 31800 -20.1062 41.8808 -5.23628 42.865 -40.6608 -167.341 34.8742 50.0009 25.6488 GPRESSAVG: 31800 -16.3031 37.7045 -9.08511 41.5844 -41.5408 -158.277 23.4614 48.7341 21.9577 TIMING: 31800 CPU: 95.9878, 0.00292118/step Wall: 95.9878, 0.00292118/step, 0.379915 hours remaining, 202.160156 MB of memory in use. ENERGY: 31800 713.5381 2105.0266 1964.3301 111.1425 -205953.4383 17689.6058 117.5999 0.0000 34116.6775 -149135.5178 297.9494 -183252.1953 -149038.3157 299.5685 -75.6140 -41.4815 556853.8812 -11.7061 -11.9621 PRESSURE: 31840 23.6084 93.1688 103.195 90.6005 16.2945 -61.4945 148.94 67.5761 17.3641 GPRESSURE: 31840 43.6896 98.1499 199.275 146.036 15.5257 -124.047 112.117 -21.7575 106.226 PRESSAVG: 31840 27.3373 28.488 -35.5916 31.8205 -130.429 -81.7853 12.9534 96.1707 146.517 GPRESSAVG: 31840 27.6713 24.2601 -30.8207 34.0659 -130.266 -94.6072 12.647 93.0837 146.08 TIMING: 31840 CPU: 96.1046, 0.00292208/step Wall: 96.1046, 0.00292207/step, 0.38 hours remaining, 202.160156 MB of memory in use. ENERGY: 31840 703.3226 2072.9761 1996.3720 110.2027 -206012.7815 17637.1041 114.2933 0.0000 34314.2058 -149064.3048 299.6745 -183378.5106 -148975.1580 298.7374 19.0890 55.1470 555656.3041 14.4753 14.4952 PRESSURE: 31880 206.012 230.111 -173.916 194.281 -91.8309 -342.233 -74.8243 -288.598 -272.535 GPRESSURE: 31880 297.858 169.67 -274.114 274.542 -133.473 -290.876 -42.9583 -271.827 -218.728 PRESSAVG: 31880 24.932 190.916 -81.0893 174.128 -12.8182 -107.978 5.01462 -28.7989 -94.4366 GPRESSAVG: 31880 17.5885 188.809 -80.385 174.134 -7.9149 -105.537 5.18759 -21.9755 -93.2421 TIMING: 31880 CPU: 96.2208, 0.0029053/step Wall: 96.2208, 0.0029053/step, 0.377786 hours remaining, 202.160156 MB of memory in use. ENERGY: 31880 710.7514 2024.1494 1997.3914 113.2551 -205894.7585 17634.4351 98.6478 0.0000 34267.9203 -149048.2081 299.2703 -183316.1284 -148950.0738 299.0884 -52.7849 -18.1144 556189.8183 -27.4410 -27.8562 PRESSURE: 31920 -35.7047 103.568 -168.308 44.7056 -149.1 -92.0906 -208.395 -102.949 43.3294 GPRESSURE: 31920 -5.07417 180.652 -213.765 77.5244 -111.402 -121.195 -264.257 -91.3785 74.4569 PRESSAVG: 31920 66.3783 138.09 -115.872 96.1631 16.9441 -118.87 -90.74 -103.005 -78.1212 GPRESSAVG: 31920 69.5906 150.769 -115.688 92.5217 15.9058 -129.298 -89.9705 -94.1182 -80.5342 TIMING: 31920 CPU: 96.3387, 0.00294538/step Wall: 96.3387, 0.00294537/step, 0.382964 hours remaining, 202.160156 MB of memory in use. ENERGY: 31920 730.1803 2074.4968 1992.8481 107.6403 -205987.1040 17779.7109 105.5072 0.0000 34121.2027 -149075.5177 297.9889 -183196.7204 -148980.8090 298.9034 -47.1584 -14.0065 555911.1853 1.7337 1.6541 PRESSURE: 31960 -26.499 362.112 -150.009 237.832 52.0776 51.1436 -212.763 -56.9888 -146.317 GPRESSURE: 31960 4.90273 459.895 -156.661 122.083 61.7457 118.291 -254.491 -100.834 -67.2151 PRESSAVG: 31960 -38.7271 180.288 -113.078 79.309 14.5212 2.43411 -167.941 -64.2333 15.9774 GPRESSAVG: 31960 -37.5907 177.227 -108.703 86.1958 11.3581 9.68555 -161.009 -70.6425 16.3692 TIMING: 31960 CPU: 96.4547, 0.00290164/step Wall: 96.4547, 0.00290164/step, 0.377245 hours remaining, 202.160156 MB of memory in use. ENERGY: 31960 750.8158 2082.0479 2006.9243 120.4522 -206212.1480 17877.3052 114.6032 0.0000 34179.9478 -149080.0517 298.5020 -183259.9995 -148986.8924 298.7479 -40.2462 -0.1889 555727.3932 -2.7429 -3.2878 PRESSURE: 32000 -163.669 -137.155 44.5051 -273.193 152.273 49.851 -14.2391 -94.4756 -73.5176 GPRESSURE: 32000 -156.671 -143.6 28.0244 -307.076 183.312 -19.2422 -0.884777 -44.0535 -17.4423 PRESSAVG: 32000 10.5952 79.8751 -41.9808 -53.2103 80.9427 81.4514 -105.711 -48.0307 -45.0168 GPRESSAVG: 32000 12.2228 70.2967 -40.8 -55.0715 79.4215 79.6751 -104.242 -47.0674 -43.9721 TIMING: 32000 CPU: 96.573, 0.00295642/step Wall: 96.573, 0.00295642/step, 0.384335 hours remaining, 202.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 32000 738.6848 2042.0883 1986.0385 113.5044 -206181.3930 17871.4959 127.0956 0.0000 34192.6661 -149109.8194 298.6131 -183302.4855 -149006.1965 298.6777 -28.3044 3.0662 556115.7616 15.5070 15.8907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32040 -36.5112 -31.8797 188.427 -112.19 318.536 180.386 151.247 67.0149 -41.6562 GPRESSURE: 32040 4.07965 -10.1088 58.4685 -174.922 307.117 180.524 113.386 97.1883 12.6795 PRESSAVG: 32040 -87.5482 -59.8068 61.8527 -176.198 13.9843 96.8163 15.1233 -29.6748 -4.37079 GPRESSAVG: 32040 -89.4566 -58.2854 54.3274 -172.207 13.5443 95.9273 12.3482 -29.581 -2.79566 TIMING: 32040 CPU: 96.7043, 0.00328175/step Wall: 96.7043, 0.00328175/step, 0.426591 hours remaining, 202.160156 MB of memory in use. ENERGY: 32040 741.3828 2107.3050 1991.6506 102.3137 -206321.7488 17988.6582 128.1293 0.0000 34130.4889 -149131.8203 298.0700 -183262.3092 -149037.0341 298.0765 80.1228 107.9586 555452.5131 -25.9782 -26.2360 PRESSURE: 32080 -35.7136 -53.0507 14.6331 -42.6121 -75.2815 30.2034 -1.32122 -51.0478 64.0967 GPRESSURE: 32080 71.6098 -121.52 21.3336 -16.1323 -79.4422 1.6454 17.6442 -38.8206 65.545 PRESSAVG: 32080 48.1075 -26.4195 36.8349 -59.8338 -89.7556 20.377 17.1077 -67.7166 99.0946 GPRESSAVG: 32080 42.9287 -10.941 33.4983 -69.6505 -88.1128 22.6602 21.1246 -70.1029 102.996 TIMING: 32080 CPU: 96.8211, 0.00292166/step Wall: 96.8211, 0.00292166/step, 0.379751 hours remaining, 202.160156 MB of memory in use. ENERGY: 32080 759.3139 2074.8955 1995.8646 126.8702 -206081.3716 17801.8819 114.3587 0.0000 34172.9872 -149035.1995 298.4412 -183208.1867 -148939.3370 298.5913 -15.6328 19.2375 556116.5381 19.1488 19.2706 PRESSURE: 32120 82.9094 -148.322 234.436 -62.1857 234.356 20.8116 217.555 -32.1531 285.64 GPRESSURE: 32120 116.339 -165.285 255.055 -49.611 268.842 -16.0447 197.764 61.129 333.142 PRESSAVG: 32120 -64.9094 -185.508 183.072 -138.461 52.2452 107.871 157.706 30.7333 -4.4915 GPRESSAVG: 32120 -64.033 -205.921 194.406 -123.844 51.4839 115.113 151.915 25.3267 -5.39527 TIMING: 32120 CPU: 96.9385, 0.00293432/step Wall: 96.9385, 0.00293432/step, 0.381364 hours remaining, 202.160156 MB of memory in use. ENERGY: 32120 711.0026 2078.3317 1998.9723 141.0385 -206687.1114 18130.7483 119.7780 0.0000 34464.9652 -149042.2749 300.9911 -183507.2400 -148944.7039 298.4632 200.9686 239.4410 555323.8876 -5.7185 -5.9814 PRESSURE: 32160 99.3105 -315.494 -194.867 -162.849 -241.084 179.396 -233.509 179.59 207.357 GPRESSURE: 32160 128.239 -290.089 -188.03 -117.502 -160.729 85.9038 -175.089 292.151 203.729 PRESSAVG: 32160 -71.3283 -182.253 94.9456 -53.934 -70.5716 82.4384 78.5305 52.1106 106.398 GPRESSAVG: 32160 -70.7564 -172.123 82.5479 -59.4111 -68.0772 80.9034 81.0262 52.7534 102.98 TIMING: 32160 CPU: 97.0578, 0.00298253/step Wall: 97.0578, 0.00298253/step, 0.387596 hours remaining, 202.160156 MB of memory in use. ENERGY: 32160 724.3387 2090.4525 1990.9179 112.8020 -206277.6198 17923.8160 121.6857 0.0000 34197.5736 -149116.0333 298.6559 -183313.6069 -149015.9935 299.2547 21.8612 57.0796 556523.8787 -11.8341 -11.9511 PRESSURE: 32200 -210.819 -190.523 121.436 -65.9204 -178.817 -60.9688 87.6038 -120.503 -259.057 GPRESSURE: 32200 -174.765 -177.942 136.305 27.5821 -146.544 -0.836261 49.9777 -78.7879 -231.774 PRESSAVG: 32200 -57.216 -191.211 -23.921 -57.3514 17.3157 11.2873 -65.9217 -26.9958 -23.1084 GPRESSAVG: 32200 -59.5669 -195.143 -17.7204 -52.0842 15.3035 11.4696 -68.2215 -23.4565 -17.1582 TIMING: 32200 CPU: 97.1759, 0.00295312/step Wall: 97.1759, 0.00295312/step, 0.383741 hours remaining, 202.160156 MB of memory in use. ENERGY: 32200 740.5001 2074.2409 1979.8160 113.5866 -205812.3339 17580.9558 127.0012 0.0000 34066.6270 -149129.6063 297.5123 -183196.2333 -149035.0765 298.8201 -216.2310 -184.3608 557761.7182 -21.0029 -20.4739 PRESSURE: 32240 -37.5332 -172.317 105.216 -99.5253 24.0993 -56.1218 87.9668 -80.4375 229.603 GPRESSURE: 32240 16.3354 -258.842 121.274 -121.538 81.6847 -112.243 30.0162 -48.349 223.159 PRESSAVG: 32240 -104.711 -111.755 73.9442 1.34632 -62.7747 -83.5335 44.3676 -113.688 135.871 GPRESSAVG: 32240 -100.752 -113.085 74.6342 4.44645 -59.559 -95.2678 46.6063 -115.672 128.235 TIMING: 32240 CPU: 97.2933, 0.00293376/step Wall: 97.2933, 0.00293376/step, 0.381193 hours remaining, 202.160156 MB of memory in use. ENERGY: 32240 759.0150 2073.4207 2008.5409 113.6119 -206443.9927 18091.7437 122.8178 0.0000 34138.4001 -149136.4426 298.1391 -183274.8427 -149036.0187 299.1593 72.0563 107.0597 556522.7202 -10.5379 -10.6918 PRESSURE: 32280 65.8097 5.96842 -216.22 47.0339 -208.788 -59.2151 -211.578 -43.9456 37.3817 GPRESSURE: 32280 81.5741 20.4463 -178.107 -85.9872 -164.535 -132.834 -159.52 -19.3191 77.2011 PRESSAVG: 32280 17.5006 -49.5739 -51.756 -11.0835 12.0296 -25.3527 -38.8048 -35.5565 115.72 GPRESSAVG: 32280 20.393 -42.0162 -52.5348 -25.3353 12.3735 -19.5451 -37.8122 -40.7757 112.316 TIMING: 32280 CPU: 97.4099, 0.00291598/step Wall: 97.4099, 0.00291598/step, 0.378851 hours remaining, 202.160156 MB of memory in use. ENERGY: 32280 696.1340 2074.3928 2006.5916 117.0558 -206094.5479 17684.9298 114.8351 0.0000 34242.5508 -149158.0581 299.0487 -183400.6089 -149060.0950 298.4132 -35.1990 -1.9201 556740.9523 48.4166 48.3609 LDB: ============= START OF LOAD BALANCING ============== 100.819 LDB: ============== END OF LOAD BALANCING =============== 100.819 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 100.821 PRESSURE: 32320 47.5934 -7.90559 -43.1115 -2.37058 -125.846 -85.783 -22.5764 -99.357 -202.303 GPRESSURE: 32320 86.0465 41.4153 16.9492 -43.8729 -115.274 -141.584 -22.98 -35.0796 -138.934 PRESSAVG: 32320 -69.1557 -17.7468 -20.1991 11.8197 -65.1045 10.9229 -10.6809 26.3899 65.8849 GPRESSAVG: 32320 -79.5594 -18.1565 -22.0099 14.0765 -64.9137 17.3738 -11.8214 26.9396 75.7851 TIMING: 32320 CPU: 97.5278, 0.00294734/step Wall: 97.5278, 0.00294733/step, 0.382892 hours remaining, 203.695312 MB of memory in use. ENERGY: 32320 717.6044 2038.4920 1979.6514 122.9971 -205937.3328 17437.2591 107.6910 0.0000 34400.4473 -149133.1907 300.4277 -183533.6379 -149032.0611 298.3984 -93.5187 -56.0542 556741.4051 -22.7918 -22.8960 PRESSURE: 32360 -165.449 -43.1061 -53.2181 -78.5674 121.243 71.2161 -23.5818 80.9559 -262.933 GPRESSURE: 32360 -203.131 -60.5931 -77.1479 -187.747 144.342 18.9711 69.2036 156.837 -163.624 PRESSAVG: 32360 -28.7372 -49.3861 -94.2972 -65.1997 -35.7758 -44.0616 -68.7241 -40.8629 -35.2268 GPRESSAVG: 32360 -25.3194 -57.581 -85.9392 -67.3432 -40.409 -47.7858 -70.8672 -41.9217 -34.864 TIMING: 32360 CPU: 97.6433, 0.0028883/step Wall: 97.6433, 0.0028883/step, 0.37519 hours remaining, 203.953125 MB of memory in use. ENERGY: 32360 736.6573 2090.6312 1996.5674 122.9642 -206031.0822 17582.8621 106.0909 0.0000 34158.4896 -149236.8195 298.3146 -183395.3091 -149136.2062 297.9258 -102.3800 -74.1373 557126.3292 -33.2466 -33.5308 LDB: ============= START OF LOAD BALANCING ============== 101.109 LDB: Largest compute 4827 load 0.028083 is 24.1% of average load 0.116727 LDB: Average compute 0.001713 is 1.5% of average load 0.116727 LDB: TIME 101.112 LOAD: AVG 0.116727 MAX 0.159313 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.953 MB LDB: TIME 101.112 LOAD: AVG 0.116727 MAX 0.159313 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.953 MB LDB: TIME 101.112 LOAD: AVG 0.116727 MAX 0.159313 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.953 MB LDB: ============== END OF LOAD BALANCING =============== 101.114 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 101.118 PRESSURE: 32400 -401.026 58.0365 110.16 -10.2593 -270.751 -45.0305 115.487 -114.884 -174.545 GPRESSURE: 32400 -416.39 87.6578 47.9285 -50.6587 -195.637 40.2334 109.042 -206.982 -131.799 PRESSAVG: 32400 -29.6719 19.1285 -45.7446 -45.9306 -10.7169 125.022 -18.7281 93.9074 -23.137 GPRESSAVG: 32400 -28.3415 37.6895 -49.5553 -49.0623 -10.1562 127.304 -27.6475 102.605 -24.5892 TIMING: 32400 CPU: 97.767, 0.00309077/step Wall: 97.767, 0.00309076/step, 0.401456 hours remaining, 204.683594 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: 32400 756.4361 2051.1289 2023.0665 127.5542 -206012.9751 17508.1242 121.2267 0.0000 34231.8726 -149193.5659 298.9555 -183425.4386 -149102.7294 297.5129 -282.1073 -247.9417 557682.0906 -21.1753 -21.0289 PRESSURE: 32440 78.1356 -77.0338 24.583 -105.609 -9.78324 61.3642 45.8609 -54.291 -199.816 GPRESSURE: 32440 16.032 -50.4289 -24.3104 -174.283 27.4664 33.7917 31.7487 -49.8126 -78.8694 PRESSAVG: 32440 -6.98972 27.2988 -136.681 -16.7572 4.37925 54.6438 -142.475 -56.5543 50.379 GPRESSAVG: 32440 -3.97487 24.9741 -139.426 -15.4822 9.13299 57.8198 -129.182 -57.4937 42.241 TIMING: 32440 CPU: 97.882, 0.0028756/step Wall: 97.882, 0.0028756/step, 0.373477 hours remaining, 204.683594 MB of memory in use. ENERGY: 32440 740.3172 2102.6539 1986.4189 127.7425 -206197.8790 17930.3323 109.9393 0.0000 33977.6867 -149222.7882 296.7356 -183200.4749 -149120.0892 297.7101 -43.8213 -11.7903 557383.2844 15.9229 15.7997 PRESSURE: 32480 -236.143 87.9121 0.0321733 69.5817 -337.547 45.4024 47.9053 -58.7663 -150.569 GPRESSURE: 32480 -183.4 65.3998 -25.1096 55.5498 -259.6 108.662 -4.9797 -85.957 -163.634 PRESSAVG: 32480 -38.0027 -37.8113 -53.8242 -69.1203 -6.71579 7.49683 -17.8008 -118.898 -9.03769 GPRESSAVG: 32480 -37.3395 -42.1698 -49.8377 -62.577 -15.1784 4.2979 -23.8578 -115.166 -0.58552 TIMING: 32480 CPU: 97.9987, 0.00291685/step Wall: 97.9987, 0.00291685/step, 0.378801 hours remaining, 204.683594 MB of memory in use. ENERGY: 32480 712.1636 2069.9902 2001.5423 124.0000 -205836.8428 17481.0799 114.8573 0.0000 34115.9022 -149217.3072 297.9427 -183333.2095 -149115.6815 297.9976 -241.4196 -202.2112 558431.5369 -17.9187 -17.7012 PRESSURE: 32520 -237.06 -127.861 -141.339 -39.0582 -318.108 -4.65736 -48.6509 -130.377 -214.477 GPRESSURE: 32520 -192.515 -96.0472 -99.4725 -41.5838 -321.804 -53.6554 -5.73013 -183.68 -144.98 PRESSAVG: 32520 31.9217 -97.1476 -39.7247 -65.5487 -20.8711 85.3438 37.2796 -33.8313 -92.2869 GPRESSAVG: 32520 31.5781 -100.637 -43.3223 -64.9803 -17.1717 78.3064 40.3088 -39.9594 -96.3637 TIMING: 32520 CPU: 98.1153, 0.00291483/step Wall: 98.1153, 0.00291483/step, 0.378507 hours remaining, 204.683594 MB of memory in use. ENERGY: 32520 751.5240 2069.3204 2018.5240 111.6358 -206166.3126 17619.4098 116.6130 0.0000 34231.0619 -149248.2236 298.9484 -183479.2854 -149159.2228 298.6627 -256.5482 -219.7661 558176.5975 -27.0787 -27.3191 PRESSURE: 32560 17.1288 -146.935 -51.1873 47.7951 -24.172 239.449 46.1202 203.62 -42.8401 GPRESSURE: 32560 74.6526 -161.397 19.329 71.0378 -29.1254 252.241 -47.8658 202.908 10.113 PRESSAVG: 32560 143.747 -82.1473 -103.399 61.3603 19.3358 76.7814 -6.43144 -10.6827 -72.3435 GPRESSAVG: 32560 136.503 -82.8582 -90.8352 61.0449 19.1604 83.1462 -8.0789 -12.0841 -64.4091 TIMING: 32560 CPU: 98.2318, 0.00291445/step Wall: 98.2318, 0.00291445/step, 0.378426 hours remaining, 204.683594 MB of memory in use. ENERGY: 32560 706.5108 2040.7801 1987.1601 101.3197 -206235.3498 17820.4905 115.3579 0.0000 34243.9322 -149219.7986 299.0608 -183463.7307 -149112.9425 299.1700 -16.6278 18.5467 556931.8444 30.2465 30.4182 PRESSURE: 32600 -241.717 -146.251 -165.752 14.3432 -45.2055 -18.8756 -140.463 37.8904 -152.801 GPRESSURE: 32600 -215.479 -151.589 -103.423 -5.87982 3.85997 64.1956 -151.641 -11.8566 -133.938 PRESSAVG: 32600 66.2973 -123.082 -83.8039 54.9099 3.70379 33.6091 -13.2647 48.6316 -36.0853 GPRESSAVG: 32600 68.0286 -130.637 -92.4562 61.9201 4.99604 36.3787 -6.5233 51.9916 -38.7305 TIMING: 32600 CPU: 98.349, 0.00292829/step Wall: 98.349, 0.0029283/step, 0.38019 hours remaining, 204.683594 MB of memory in use. ENERGY: 32600 698.1929 2004.1321 1981.0738 113.1365 -205884.7774 17520.0520 113.6210 0.0000 34272.9515 -149181.6175 299.3142 -183454.5690 -149086.6630 299.0716 -146.5744 -115.1854 557341.7548 11.3053 11.4314 PRESSURE: 32640 -85.9108 70.472 221.66 175.927 85.8524 33.0849 94.7872 79.4058 -26.2931 GPRESSURE: 32640 -68.0123 84.7191 221.725 210.611 114.52 151.928 36.2053 81.4399 25.1194 PRESSAVG: 32640 -57.6505 -93.7775 -91.4289 42.6816 66.0981 -81.968 -162.746 -24.3203 -5.81716 GPRESSAVG: 32640 -55.3145 -82.986 -86.2376 33.6157 62.3885 -86.7951 -174.378 -27.3113 -4.10684 TIMING: 32640 CPU: 98.4667, 0.00294325/step Wall: 98.4667, 0.00294325/step, 0.3821 hours remaining, 204.683594 MB of memory in use. ENERGY: 32640 723.6121 2080.3349 1991.4844 115.2430 -206127.7464 17797.4374 109.1933 0.0000 34155.9514 -149154.4899 298.2924 -183310.4414 -149062.3084 298.8285 -8.7838 23.8758 556857.4224 0.8768 0.9891 PRESSURE: 32680 -124.106 -155.021 28.959 -107.895 108.732 65.4386 -144.602 38.4133 246.754 GPRESSURE: 32680 -59.77 -101.193 70.131 -138.31 188.742 153.588 -175.993 40.3197 201.134 PRESSAVG: 32680 -22.6815 -25.5887 166.155 51.4739 -0.941245 157.598 12.4508 151.639 16.701 GPRESSAVG: 32680 -21.529 -34.4767 163.529 54.3968 1.66177 161.948 15.8175 150.798 13.2202 TIMING: 32680 CPU: 98.5835, 0.00292086/step Wall: 98.5835, 0.00292086/step, 0.37916 hours remaining, 204.683594 MB of memory in use. ENERGY: 32680 717.7324 2064.2118 1985.7713 110.1485 -205924.2521 17724.2238 102.4086 0.0000 34022.3789 -149197.3769 297.1259 -183219.7557 -149098.1675 297.8760 77.1269 110.0353 556273.9280 -2.3072 -2.2157 PRESSURE: 32720 -9.47608 12.9121 134.814 16.0572 -88.2432 27.1652 12.265 39.3928 -304.466 GPRESSURE: 32720 26.2601 -16.3747 132.038 35.058 -95.0493 52.0291 18.1506 -13.3808 -221.03 PRESSAVG: 32720 -71.4503 22.7151 140.307 43.2073 29.1785 -29.2357 -10.3293 -33.0829 70.2549 GPRESSAVG: 32720 -70.6754 38.0438 132.766 38.4069 25.264 -32.9154 -7.25908 -40.067 73.5605 TIMING: 32720 CPU: 98.7012, 0.00294238/step Wall: 98.7012, 0.00294238/step, 0.38192 hours remaining, 204.683594 MB of memory in use. ENERGY: 32720 737.2185 2077.1382 1954.6006 116.1458 -206019.9961 17581.4190 111.7077 0.0000 34284.3848 -149157.3816 299.4141 -183441.7664 -149063.5927 298.2967 -134.0618 -96.6063 556154.3405 9.3277 9.3830 PRESSURE: 32760 -130.677 56.5374 -89.8056 -42.4419 96.777 -60.2381 -81.6941 -27.7659 232.109 GPRESSURE: 32760 -99.1823 62.3156 -84.3489 27.5667 146.546 -157.732 -118.995 32.9424 242.605 PRESSAVG: 32760 -15.2098 46.8007 79.4208 2.81947 18.2708 -96.1187 22.8748 -90.9887 13.8083 GPRESSAVG: 32760 -22.5794 29.133 86.447 16.0298 26.5267 -95.6508 21.9246 -84.1375 12.7279 TIMING: 32760 CPU: 98.8192, 0.00294988/step Wall: 98.8192, 0.00294988/step, 0.382862 hours remaining, 204.683594 MB of memory in use. ENERGY: 32760 693.7155 2034.2033 1957.1267 121.0586 -205993.4453 17613.3031 120.3483 0.0000 34267.4384 -149186.2515 299.2661 -183453.6899 -149090.2384 298.9516 66.0697 96.6562 556107.7647 5.6231 5.5584 PRESSURE: 32800 2.2895 12.6045 -107.632 -153.839 -170.471 -169.604 -45.949 -103.104 135.814 GPRESSURE: 32800 69.9152 9.46599 -123.729 -119.69 -182.964 -235.867 -81.3621 -41.8121 178.522 PRESSAVG: 32800 -56.7479 69.9501 -73.8426 -62.4062 -140.23 -121.812 -31.0079 -73.3089 105.135 GPRESSAVG: 32800 -52.263 82.8019 -82.1185 -69.6057 -138.151 -121.162 -35.3572 -70.8651 99.3188 TIMING: 32800 CPU: 98.9358, 0.00291386/step Wall: 98.9358, 0.00291387/step, 0.378155 hours remaining, 204.683594 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: 32800 751.4845 2054.5898 1960.7377 116.7973 -206012.1229 17687.5473 118.5401 0.0000 34172.7153 -149149.7108 298.4388 -183322.4261 -149055.6836 298.6336 -10.7894 21.8243 555969.5971 -30.6141 -30.3652 PRESSURE: 32840 41.0981 209.561 -31.6245 54.8329 -112.544 -85.5534 55.7271 29.9531 124.157 GPRESSURE: 32840 63.4885 107.168 -28.9859 -10.2427 -133.556 -135.115 13.181 90.8265 235.629 PRESSAVG: 32840 12.9265 187.351 -72.5102 9.05626 -34.6321 -182.656 15.4881 -90.1249 177.36 GPRESSAVG: 32840 13.8849 185.839 -73.7631 6.95002 -42.9192 -182.998 21.5352 -93.5518 184.833 TIMING: 32840 CPU: 99.0539, 0.00295432/step Wall: 99.0539, 0.00295432/step, 0.383372 hours remaining, 204.683594 MB of memory in use. ENERGY: 32840 719.9165 2030.7849 1965.8972 116.0659 -206133.9838 17730.4892 117.9563 0.0000 34299.3016 -149153.5721 299.5443 -183452.8737 -149050.7163 299.5026 17.5705 55.1873 555480.9447 51.8847 51.9327 PRESSURE: 32880 190.408 -4.98497 -5.13657 -70.2011 118.078 -60.8965 52.4964 -58.7465 190.503 GPRESSURE: 32880 210.888 9.46257 -37.175 -40.608 169.698 -14.0834 56.7282 22.955 220.67 PRESSAVG: 32880 22.6644 128.096 -71.3175 30.2632 -150.182 -90.9517 -2.38594 -32.939 51.5683 GPRESSAVG: 32880 19.9884 121.269 -68.9553 32.9206 -145.373 -90.1992 -0.278666 -27.5446 49.2776 TIMING: 32880 CPU: 99.1705, 0.00291399/step Wall: 99.1705, 0.00291399/step, 0.378107 hours remaining, 204.683594 MB of memory in use. ENERGY: 32880 716.5281 2010.6730 1999.0705 122.6258 -206258.5592 17894.9535 119.4107 0.0000 34297.1911 -149098.1064 299.5259 -183395.2975 -148997.8724 299.1415 166.3298 200.4187 555666.2944 -25.3165 -25.3689 PRESSURE: 32920 59.8232 31.8607 -16.7869 -52.4506 85.1581 31.2783 -132.325 12.6428 88.9598 GPRESSURE: 32920 94.6266 29.2649 -20.5119 -29.0097 54.0798 4.71504 -158.402 16.5387 192.392 PRESSAVG: 32920 -138.2 77.9058 20.2152 9.36943 81.0347 35.955 -24.4086 12.1832 -34.4546 GPRESSAVG: 32920 -139.438 82.5387 17.1415 8.19381 81.5143 35.1998 -22.0757 10.4923 -32.9182 TIMING: 32920 CPU: 99.2868, 0.00290676/step Wall: 99.2868, 0.00290676/step, 0.377136 hours remaining, 204.683594 MB of memory in use. ENERGY: 32920 728.5719 2072.6162 1979.7023 104.7116 -206161.7984 17811.0017 119.5929 0.0000 34251.7267 -149093.8750 299.1288 -183345.6017 -148998.4026 298.6255 77.9804 113.6996 555209.8107 -30.5398 -30.2806 PRESSURE: 32960 61.248 7.24148 116.508 -84.6573 8.11389 139.611 -4.35498 180.853 49.3955 GPRESSURE: 32960 40.8407 -23.6973 10.8205 -70.3543 122.955 171.148 64.2796 147.541 51.2078 PRESSAVG: 32960 76.1791 102.441 144.611 13.9184 -19.8116 36.818 32.1882 47.7802 10.3626 GPRESSAVG: 32960 80.2542 110.212 144.557 11.5562 -23.1118 44.6782 23.2957 46.0222 10.7932 TIMING: 32960 CPU: 99.4022, 0.00288558/step Wall: 99.4022, 0.00288558/step, 0.374356 hours remaining, 204.683594 MB of memory in use. ENERGY: 32960 691.4933 2067.3931 1990.3086 100.5322 -206148.2534 17748.7802 123.0463 0.0000 34273.0855 -149153.6142 299.3154 -183426.6997 -149057.5600 298.8491 39.5858 71.6678 555812.3958 22.2434 22.6452 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 33000 -72.1509 195.467 217.021 141.063 -195.353 112.598 62.3468 112.1 -347.635 GPRESSURE: 33000 -39.2259 164.284 191.065 216.625 -152.881 131.531 117.373 32.9197 -326.344 PRESSAVG: 33000 -4.66005 155.14 184.561 72.1884 88.3654 -33.2629 41.9476 -11.6694 -127.557 GPRESSAVG: 33000 -11.5207 138.263 184.524 81.6221 89.7473 -32.8812 53.3833 -7.79635 -123.365 TIMING: 33000 CPU: 99.5621, 0.0039967/step Wall: 99.5621, 0.00399669/step, 0.51846 hours remaining, 204.683594 MB of memory in use. ENERGY: 33000 727.4071 2038.0160 2002.1498 119.6712 -205877.6279 17433.8857 112.7770 0.0000 34318.6989 -149125.0222 299.7137 -183443.7211 -149025.7709 298.3563 -205.0464 -172.8170 555615.1397 -14.6171 -15.0461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 PRESSURE: 33040 414.136 -46.1313 57.6992 -12.3731 117.194 0.617156 -55.6641 -30.663 20.8752 GPRESSURE: 33040 357.606 -46.6102 33.5558 -67.8327 228.231 48.2177 13.0867 -38.4933 73.5078 PRESSAVG: 33040 -42.7673 13.5647 134.329 9.1088 100.156 88.7815 5.81295 65.7231 -56.2605 GPRESSAVG: 33040 -36.7253 22.8488 146.113 4.06015 103.38 81.6062 4.35253 63.2825 -64.1509 TIMING: 33040 CPU: 99.681, 0.00297444/step Wall: 99.681, 0.00297444/step, 0.385818 hours remaining, 204.683594 MB of memory in use. ENERGY: 33040 702.1883 2075.5496 1986.9855 109.8227 -206282.4284 17848.6395 115.7203 0.0000 34279.7000 -149163.8225 299.3731 -183443.5224 -149073.4144 299.8897 184.0685 219.7816 555032.6499 0.3762 0.8347 PRESSURE: 33080 201.301 -59.6146 86.1495 23.7435 132.066 51.6653 -31.2407 7.75303 206.846 GPRESSURE: 33080 225.428 -128.371 123.061 -26.4545 167.898 -15.4037 -54.0175 -26.6956 244.717 PRESSAVG: 33080 215.442 -192.705 100.222 -122.634 -22.7421 48.4775 -19.1632 15.2972 -131.004 GPRESSAVG: 33080 215.994 -199.216 84.8467 -125.778 -27.8958 48.4356 -22.7143 7.10703 -126.224 TIMING: 33080 CPU: 99.7967, 0.00289251/step Wall: 99.7967, 0.00289251/step, 0.375159 hours remaining, 204.890625 MB of memory in use. ENERGY: 33080 696.8394 2064.3191 1969.9944 114.8316 -206163.6893 17934.2902 120.8115 0.0000 34148.2779 -149114.3252 298.2254 -183262.6031 -149021.9397 298.3794 180.0707 212.6810 556189.4151 20.5652 20.6249 PRESSURE: 33120 -103.449 -29.2279 294.295 1.49938 65.6903 169.082 154.311 56.8049 -87.7746 GPRESSURE: 33120 -45.2584 -90.5068 307.731 -5.10958 23.4314 177.299 215.589 90.5818 1.93409 PRESSAVG: 33120 -49.7383 -41.1519 108.586 10.3313 29.9006 142.533 -21.9468 59.2211 -45.6592 GPRESSAVG: 33120 -49.8977 -40.1913 117.569 19.2815 34.8132 142.508 -27.3476 65.4147 -50.1468 TIMING: 33120 CPU: 99.9113, 0.00286413/step Wall: 99.9113, 0.00286412/step, 0.371444 hours remaining, 204.890625 MB of memory in use. ENERGY: 33120 722.5477 2059.6573 1979.3410 110.4301 -205835.7513 17651.0800 121.0745 0.0000 34111.6363 -149079.9845 297.9054 -183191.6208 -148980.6280 298.7189 -41.8444 -6.6310 557129.6282 -21.8323 -21.7438 PRESSURE: 33160 -121.944 -52.1907 -13.0963 -27.8644 202.568 -25.1251 -52.8703 -198.793 299.583 GPRESSURE: 33160 -60.9253 -20.2162 9.04438 9.64384 219.957 -78.1812 -78.689 -124.745 323 PRESSAVG: 33160 -46.1104 -152.63 33.8576 -136.89 -7.71722 45.9256 -56.9255 -90.3061 117.864 GPRESSAVG: 33160 -47.6909 -141.192 32.0986 -148.532 -5.66409 47.4253 -62.0655 -83.5294 115.979 TIMING: 33160 CPU: 100.026, 0.00287743/step Wall: 100.026, 0.00287743/step, 0.373139 hours remaining, 204.890625 MB of memory in use. ENERGY: 33160 750.0180 2048.8097 2007.8084 105.3575 -205888.5816 17716.5555 128.0128 0.0000 34059.2865 -149072.7332 297.4482 -183132.0197 -148983.7945 297.8419 126.7356 160.6772 556279.9577 21.3456 20.8745 PRESSURE: 33200 -138.062 -20.755 -35.3651 -4.06165 -270.952 -0.883189 49.5654 -89.5065 54.5301 GPRESSURE: 33200 -50.7708 35.0151 40.5981 67.9526 -288.159 86.794 82.2586 -97.6377 97.5423 PRESSAVG: 33200 -92.3304 46.3487 -47.1884 80.339 -148.282 37.9328 -25.5795 -115.332 90.4794 GPRESSAVG: 33200 -87.4129 44.4564 -49.9858 86.6771 -153.733 40.5801 -17.3668 -125.591 90.5472 TIMING: 33200 CPU: 100.143, 0.00291604/step Wall: 100.143, 0.00291604/step, 0.378113 hours remaining, 204.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33200 739.7276 2063.5080 2014.7455 116.5605 -205829.7635 17528.9072 119.8948 0.0000 34298.4723 -148947.9475 299.5371 -183246.4198 -148850.4805 298.9924 -118.1613 -80.4624 556952.4086 -50.0443 -50.1995 PRESSURE: 33240 -107.135 244.701 -1.73708 163.601 -85.0991 16.6523 126.325 53.4355 82.771 GPRESSURE: 33240 -50.6526 249.496 -13.8527 225.331 -46.5102 -21.4361 115.686 42.9822 81.1077 PRESSAVG: 33240 -74.3397 15.728 -134.293 -23.896 -76.4915 23.9356 -5.67604 14.8985 138.396 GPRESSAVG: 33240 -76.4305 18.1324 -130.28 -26.7072 -76.026 17.2767 -16.0448 20.6447 139.594 TIMING: 33240 CPU: 100.26, 0.00292718/step Wall: 100.26, 0.00292718/step, 0.379525 hours remaining, 204.890625 MB of memory in use. ENERGY: 33240 741.6810 2055.2772 1989.8310 105.0379 -205983.2880 17720.4666 126.0180 0.0000 34298.3142 -148946.6621 299.5357 -183244.9762 -148854.3943 299.1559 -36.4877 -5.3517 557516.5883 -4.1449 -4.2875 PRESSURE: 33280 78.3085 255.977 -93.2618 172.664 84.2108 30.8571 -74.4607 72.949 108.453 GPRESSURE: 33280 133.156 381.038 -107.65 80.7666 73.9105 20.6254 4.36402 -11.8086 178.962 PRESSAVG: 33280 13.7163 229.813 31.6791 142.81 -109.464 -82.9944 94.2354 -39.5153 137.125 GPRESSAVG: 33280 11.6784 229.689 16.1338 140.121 -104.653 -81.3136 109.622 -38.7372 134.185 TIMING: 33280 CPU: 100.376, 0.00290416/step Wall: 100.376, 0.00290416/step, 0.376508 hours remaining, 204.890625 MB of memory in use. ENERGY: 33280 705.8731 2075.9655 1977.1370 112.3727 -205949.0330 17810.8386 134.1789 0.0000 34299.2712 -148833.3960 299.5441 -183132.6672 -148733.6311 298.8764 90.3242 128.6759 556869.7745 13.7925 13.7368 PRESSURE: 33320 -291.24 186.076 -38.7273 87.0157 -30.8403 -149.297 35.3696 -137.195 -122.056 GPRESSURE: 33320 -317.396 228.232 -8.40785 27.1194 31.2474 -189.043 49.2403 -74.7836 -75.2918 PRESSAVG: 33320 -176.613 251.346 -80.2088 161.543 220.632 48.7816 -43.2374 85.6223 29.2413 GPRESSAVG: 33320 -177.616 248.279 -68.3719 159.244 219.596 50.4896 -52.0108 98.1441 30.1456 TIMING: 33320 CPU: 100.492, 0.00290368/step Wall: 100.492, 0.00290368/step, 0.376414 hours remaining, 204.890625 MB of memory in use. ENERGY: 33320 749.6122 2089.3101 1978.1202 122.0612 -206007.6523 17681.1070 126.5904 0.0000 34354.0334 -148906.8177 300.0223 -183260.8512 -148805.3672 299.5481 -148.0455 -120.4802 556363.5964 24.4200 24.0421 PRESSURE: 33360 -156.156 95.8769 -27.9823 56.3053 -43.3752 30.3558 44.9656 13.1363 -291.039 GPRESSURE: 33360 -90.8155 65.1945 -30.7175 5.68653 -43.3082 30.3309 64.4159 38.2898 -253.926 PRESSAVG: 33360 7.04865 112.605 -34.2764 34.017 90.8594 -4.66886 39.6357 -2.9745 -44.9886 GPRESSAVG: 33360 6.13351 121.118 -30.9919 33.1188 92.6405 -8.48435 45.9581 -16.8291 -46.0237 TIMING: 33360 CPU: 100.608, 0.00289374/step Wall: 100.608, 0.00289374/step, 0.375093 hours remaining, 205.093750 MB of memory in use. ENERGY: 33360 728.3795 2073.6787 1983.9899 108.1776 -205743.9615 17528.8627 122.9873 0.0000 34377.1317 -148820.7541 300.2240 -183197.8858 -148716.3405 299.7698 -163.5234 -129.3498 555897.6297 17.6398 17.5835 PRESSURE: 33400 -178.484 41.7967 3.86297 23.8396 -275.628 0.574889 8.68108 -10.7772 -54.7989 GPRESSURE: 33400 -115.152 19.9818 64.2488 -56.3981 -233.151 -16.7247 -100.983 -5.26939 -56.2406 PRESSAVG: 33400 -68.5867 72.9181 -229.485 58.5368 12.8215 -67.227 -186.101 -83.1279 -91.91 GPRESSAVG: 33400 -64.2198 60.912 -237.03 67.5157 5.84471 -52.767 -191.83 -88.1438 -88.2912 TIMING: 33400 CPU: 100.725, 0.00290922/step Wall: 100.725, 0.00290922/step, 0.377067 hours remaining, 205.093750 MB of memory in use. ENERGY: 33400 740.2305 2046.2975 2003.4839 131.0974 -205801.5076 17579.0956 120.5004 0.0000 34363.0990 -148817.7035 300.1015 -183180.8025 -148723.7685 299.1657 -169.6372 -134.8480 555856.6193 -49.2251 -48.8888 PRESSURE: 33440 167.529 22.2796 -176.12 -25.854 -101.142 -58.4116 -187.69 -74.8819 155.1 GPRESSURE: 33440 141.996 24.2208 -245.972 46.5748 -29.1048 -121.451 -191.271 37.7912 216.23 PRESSAVG: 33440 16.5255 25.1009 13.2711 -13.9902 -47.3195 16.7064 1.29514 8.43598 150.799 GPRESSAVG: 33440 12.6436 31.8472 0.780593 -20.5163 -41.904 9.75169 9.21052 16.607 148.756 TIMING: 33440 CPU: 100.84, 0.0028789/step Wall: 100.84, 0.0028789/step, 0.373105 hours remaining, 205.093750 MB of memory in use. ENERGY: 33440 729.9513 2046.6496 2016.3065 103.0395 -205647.3643 17668.8664 112.3355 0.0000 34143.6199 -148826.5956 298.1847 -182970.2155 -148736.3271 298.9043 73.8290 109.7072 554933.1282 40.0018 39.8318 PRESSURE: 33480 -42.092 115.217 106.624 78.3864 33.5492 -24.3488 90.9549 17.0583 100.942 GPRESSURE: 33480 26.4518 141.067 -22.2639 89.9545 121.495 -27.4912 127.931 -8.75155 51.508 PRESSAVG: 33480 26.6841 23.556 -91.6759 -29.157 -14.3892 29.4933 -114.053 45.1284 76.1913 GPRESSAVG: 33480 27.4444 19.9185 -74.6792 -31.5044 -17.0581 37.0394 -113.913 40.8567 78.3254 TIMING: 33480 CPU: 100.957, 0.00292192/step Wall: 100.957, 0.00292191/step, 0.378648 hours remaining, 205.093750 MB of memory in use. ENERGY: 33480 726.5233 2076.0499 1977.3724 101.9298 -205698.6041 17619.1563 120.7730 0.0000 34154.5515 -148922.2479 298.2802 -183076.7994 -148826.0800 298.2301 30.7998 66.4848 555426.9643 29.4954 29.5706 PRESSURE: 33520 -348.416 -57.6519 -37.6066 -25.8643 134.72 56.4853 -34.4269 60.3241 -80.6722 GPRESSURE: 33520 -341.853 -12.2707 -99.6158 9.56446 209.165 75.7529 -40.806 42.2003 -50.2765 PRESSAVG: 33520 -153.04 33.4235 -56.5568 41.2117 59.7134 21.3777 -60.9102 43.751 135.428 GPRESSAVG: 33520 -156.188 30.5476 -47.4917 52.6326 60.7912 10.606 -66.3953 50.5593 138.403 TIMING: 33520 CPU: 101.073, 0.00290196/step Wall: 101.073, 0.00290197/step, 0.37603 hours remaining, 205.093750 MB of memory in use. ENERGY: 33520 741.6524 2066.4645 2007.2408 116.0464 -205856.7299 17559.3799 118.4962 0.0000 34381.1405 -148866.3092 300.2591 -183247.4497 -148768.6606 299.2219 -98.1228 -60.9882 556357.8696 14.0340 14.3354 PRESSURE: 33560 -511.65 121.903 168.677 169.864 -285.141 -56.9702 123.877 -84.5932 -71.7657 GPRESSURE: 33560 -397.962 119.729 142.71 154.175 -286.839 -18.2767 150.122 -196.459 -78.5482 PRESSAVG: 33560 -108.212 -45.7801 56.171 -2.39519 14.0481 6.31874 48.0345 -5.93931 175.056 GPRESSAVG: 33560 -105.074 -47.8136 47.407 -3.22866 10.4543 6.27005 49.4301 -6.09185 175.781 TIMING: 33560 CPU: 101.19, 0.00292801/step Wall: 101.19, 0.00292801/step, 0.379372 hours remaining, 205.093750 MB of memory in use. ENERGY: 33560 769.6763 2087.1857 1981.0731 109.9773 -205456.3796 17406.9841 113.3478 0.0000 34143.4853 -148844.6500 298.1835 -182988.1353 -148754.7672 300.2409 -289.5189 -254.4497 556898.3677 26.9643 27.0537 PRESSURE: 33600 -57.5228 -24.6855 119.157 14.638 -81.8438 -12.8559 22.4077 17.118 -25.8583 GPRESSURE: 33600 -46.4355 -31.6553 136.715 22.1731 -10.8079 26.0513 21.7326 8.05604 -4.20607 PRESSAVG: 33600 -107.433 -83.2995 76.8379 -31.3735 -19.2119 -51.6119 -10.1386 -46.0536 72.4696 GPRESSAVG: 33600 -103.297 -71.1201 73.881 -36.9007 -20.0922 -50.0263 -13.9018 -51.5704 68.3273 TIMING: 33600 CPU: 101.305, 0.00287863/step Wall: 101.305, 0.00287863/step, 0.372942 hours remaining, 205.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 33600 740.3584 2008.4590 1987.7868 122.2093 -205885.9492 17723.9210 114.6415 0.0000 34306.4244 -148882.1488 299.6065 -183188.5731 -148780.2830 299.5473 -55.0750 -20.4832 556227.6295 -18.0584 -18.3538 PRESSURE: 33640 -218.325 37.7516 -103.927 -16.9922 -82.7864 44.7918 -213.612 67.6535 29.0563 GPRESSURE: 33640 -158.509 5.90132 -70.6748 59.3848 -57.8522 72.9839 -138.919 -12.7276 52.8726 PRESSAVG: 33640 -4.26437 84.0874 84.1335 70.9189 -1.20005 11.2805 -6.90053 40.6819 105.383 GPRESSAVG: 33640 -7.37862 72.7492 87.2064 72.2201 -3.47921 8.07712 -5.29638 41.4337 110.625 TIMING: 33640 CPU: 101.421, 0.00290249/step Wall: 101.421, 0.00290249/step, 0.376002 hours remaining, 205.093750 MB of memory in use. ENERGY: 33640 714.8501 2017.7715 1990.0870 118.7006 -205995.9295 17725.8782 111.0679 0.0000 34426.9055 -148890.6687 300.6587 -183317.5741 -148797.6570 299.6560 -90.6850 -54.4962 556085.8581 33.3063 33.2556 PRESSURE: 33680 -77.4264 60.5468 53.968 10.8977 20.7169 -228.535 -44.7131 -244.636 -3.78124 GPRESSURE: 33680 -56.1108 62.8903 84.3626 51.5297 33.2472 -252.187 -29.1476 -222.897 58.0918 PRESSAVG: 33680 -98.5983 30.2403 69.2388 -29.0312 -48.283 -94.89 -43.0823 -98.4407 105.585 GPRESSAVG: 33680 -102.092 35.1273 71.9082 -25.3159 -47.2055 -98.2202 -39.6841 -96.7961 106.87 TIMING: 33680 CPU: 101.536, 0.00288234/step Wall: 101.536, 0.00288234/step, 0.373359 hours remaining, 205.093750 MB of memory in use. ENERGY: 33680 781.1411 2062.8139 1984.4406 117.5602 -206008.2352 17663.3380 111.2658 0.0000 34315.3332 -148972.3425 299.6843 -183287.6757 -148871.0250 299.7240 -20.1636 11.7427 555181.6928 -13.7655 -14.1425 PRESSURE: 33720 194.881 175.971 -20.4965 169.827 -269.555 -77.2651 -23.3619 -8.25371 100.696 GPRESSURE: 33720 227.635 150.348 -61.8676 174.531 -218.87 -155.428 -16.9323 48.0453 130.259 PRESSAVG: 33720 -48.1035 79.8302 30.2186 54.0647 -106.82 -43.381 -28.8393 -33.564 139.338 GPRESSAVG: 33720 -46.4639 79.5079 16.5559 56.561 -103.372 -34.066 -27.6004 -34.988 134.714 TIMING: 33720 CPU: 101.652, 0.00289458/step Wall: 101.652, 0.00289458/step, 0.374913 hours remaining, 205.093750 MB of memory in use. ENERGY: 33720 709.3946 2051.5737 1964.7958 115.7246 -205884.4477 17818.2066 120.2709 0.0000 34223.7139 -148880.7676 298.8842 -183104.4815 -148787.2663 299.9735 8.6742 46.3416 555631.2985 -5.1950 -5.0408 PRESSURE: 33760 47.1628 110.958 -251.957 90.2896 -134.671 -123.104 -97.7918 2.80113 -360.408 GPRESSURE: 33760 80.5769 -1.9509 -155.056 169.711 -108.292 -149.843 -133.517 -30.9337 -322.899 PRESSAVG: 33760 -8.01513 28.1437 -151.677 12.3697 60.385 -117.145 -68.1059 -3.86118 -19.737 GPRESSAVG: 33760 -9.82236 28.1708 -144.826 -1.57878 59.8861 -116.537 -63.8641 -8.2068 -18.5338 TIMING: 33760 CPU: 101.769, 0.00291258/step Wall: 101.769, 0.00291258/step, 0.377211 hours remaining, 205.093750 MB of memory in use. ENERGY: 33760 779.7865 1995.7705 1970.7925 127.6564 -205933.6248 17686.3317 112.8090 0.0000 34292.6588 -148967.8193 299.4863 -183260.4782 -148872.3602 299.6179 -149.3053 -116.8715 556009.5382 10.8776 10.5100 PRESSURE: 33800 177.783 69.0521 -152.72 62.123 201.643 -277.947 0.253222 -133.081 316.737 GPRESSURE: 33800 171.602 25.5485 -207.926 100.585 267.529 -205.693 52.8953 -67.8217 362.666 PRESSAVG: 33800 121.28 106.699 -180.131 86.6956 50.8198 -221.588 -11.2003 -89.1886 -58.6138 GPRESSAVG: 33800 120.062 110.721 -185.587 92.7161 53.9441 -225.497 -17.1103 -83.1702 -60.1413 TIMING: 33800 CPU: 101.886, 0.00294436/step Wall: 101.886, 0.00294436/step, 0.381295 hours remaining, 205.093750 MB of memory in use. ENERGY: 33800 735.4630 2053.4683 1952.0852 115.5892 -206336.8852 18078.9826 113.2638 0.0000 34351.4178 -148936.6153 299.9995 -183288.0330 -148836.6217 299.5016 232.0546 267.2656 555570.9844 37.8286 37.9549 PRESSURE: 33840 -69.1948 293.723 -45.4434 281.757 112.6 -44.2488 28.8661 79.2301 -344.497 GPRESSURE: 33840 -32.0803 211.949 -56.0091 325.146 109.659 -53.1713 30.0432 72.8958 -270.096 PRESSAVG: 33840 -3.47063 123.413 -136.746 113.387 71.3563 -114.716 -22.5536 36.4013 -5.26642 GPRESSAVG: 33840 0.573121 117.562 -122.971 115.419 67.8497 -117.532 -28.0273 30.517 -6.43735 TIMING: 33840 CPU: 102.003, 0.00292324/step Wall: 102.003, 0.00292324/step, 0.378527 hours remaining, 205.093750 MB of memory in use. ENERGY: 33840 767.4702 2027.0146 1994.9298 129.1748 -205998.4692 17704.5001 111.0517 0.0000 34351.8718 -148912.4562 300.0034 -183264.3280 -148819.3213 299.8011 -100.3641 -64.1726 555961.8980 20.8731 20.6618 PRESSURE: 33880 -29.543 0.531702 -88.444 6.17413 83.0252 -90.1639 -42.23 -63.1554 -87.7067 GPRESSURE: 33880 23.6612 8.15588 -113.283 57.253 39.9505 12.649 -34.5353 -93.9634 7.19394 PRESSAVG: 33880 -38.4396 122.925 -135.261 118.592 37.8627 -43.1047 -90.8373 20.6268 -11.5543 GPRESSAVG: 33880 -38.8111 125.672 -134.829 116.99 40.5272 -45.7678 -96.3311 19.5765 -12.6239 TIMING: 33880 CPU: 102.12, 0.00292602/step Wall: 102.12, 0.00292602/step, 0.378854 hours remaining, 205.093750 MB of memory in use. ENERGY: 33880 706.5665 2044.4670 1994.0689 98.9774 -206053.6523 17843.7962 120.7984 0.0000 34357.0858 -148887.8920 300.0490 -183244.9778 -148784.2311 299.0550 -11.4082 23.6019 557139.6802 -4.0437 -3.6359 PRESSURE: 33920 -225.73 82.1795 -83.2528 105.396 -41.5253 35.3958 -52.9643 34.952 -144.057 GPRESSURE: 33920 -163.261 79.6652 -129.499 15.833 -20.4581 42.3179 -99.0793 62.3745 -123.164 PRESSAVG: 33920 6.34235 148.82 -158.153 152.7 -92.009 -5.84859 -117.717 5.29237 85.5405 GPRESSAVG: 33920 -1.96861 148.348 -155.552 146.36 -91.7621 3.60468 -121.74 10.2675 94.5726 TIMING: 33920 CPU: 102.238, 0.00293484/step Wall: 102.238, 0.00293484/step, 0.379964 hours remaining, 205.093750 MB of memory in use. ENERGY: 33920 718.5075 2067.2765 1966.8304 113.3301 -205487.3510 17584.4299 122.8717 0.0000 34014.9405 -148899.1644 297.0609 -182914.1049 -148805.7010 299.2748 -137.1039 -102.2942 558226.1625 -0.0421 0.2806 PRESSURE: 33960 -291.699 70.4588 201.921 126.477 -143.295 123.159 112.933 78.6541 -123.628 GPRESSURE: 33960 -256.877 96.8797 282.872 130.238 -140.813 89.6535 109.419 73.9932 -59.6141 PRESSAVG: 33960 -25.3971 56.5285 -0.0687247 106.134 -40.1773 65.9284 -37.0918 38.1169 50.4733 GPRESSAVG: 33960 -17.7189 56.7187 2.02695 114.612 -34.9744 61.079 -41.1072 39.5551 38.2491 TIMING: 33960 CPU: 102.354, 0.00290435/step Wall: 102.354, 0.00290435/step, 0.375985 hours remaining, 205.093750 MB of memory in use. ENERGY: 33960 750.0311 2010.1897 1972.0769 109.8853 -205344.6116 17275.3139 113.3267 0.0000 34179.1217 -148934.6662 298.4948 -183113.7879 -148835.3321 298.8148 -186.2069 -152.4345 557762.9325 -5.0337 -4.8148 PRESSURE: 34000 88.2394 -29.8983 105.831 20.1844 84.0271 86.6779 35.2761 -45.7733 -217.566 GPRESSURE: 34000 84.1501 30.2953 101.435 -73.5958 84.4304 110.873 54.5529 -58.0181 -111.284 PRESSAVG: 34000 -38.3896 -28.1894 116.134 28.6212 100.496 37.4959 33.5497 -61.5601 -94.5961 GPRESSAVG: 34000 -41.1738 -31.7035 104.845 24.1814 95.0659 34.9132 52.1073 -63.2433 -85.5979 TIMING: 34000 CPU: 102.473, 0.00296878/step Wall: 102.473, 0.00296878/step, 0.384292 hours remaining, 205.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34000 727.5117 2028.7791 2000.3530 114.3314 -205653.0390 17728.8576 111.5776 0.0000 34017.1402 -148924.4883 297.0801 -182941.6285 -148824.5321 298.5431 -15.0999 19.0988 557112.5221 -10.8298 -10.5686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34040 -207.716 -183.632 84.2408 -163.869 -157.273 108.193 78.1907 -57.8663 -151.14 GPRESSURE: 34040 -167.174 -213.33 65.6969 -55.7018 -174.642 48.0717 55.797 -72.7271 -75.0872 PRESSAVG: 34040 -44.8821 -113.903 135.333 -67.9374 101.724 31.4368 101.953 -105.827 -12.065 GPRESSAVG: 34040 -44.4094 -111.085 140.516 -67.4453 99.6347 33.8075 92.362 -108.412 -11.4617 TIMING: 34040 CPU: 102.647, 0.00436189/step Wall: 102.647, 0.00436189/step, 0.564574 hours remaining, 205.093750 MB of memory in use. ENERGY: 34040 709.6343 2037.3801 1982.5243 114.4559 -205395.2072 17363.9355 114.9843 0.0000 34132.4442 -148939.8485 298.0871 -183072.2927 -148837.3651 298.1433 -172.0433 -138.9676 557668.3410 14.9257 14.5879 PRESSURE: 34080 83.741 115.289 -349.057 106.608 -43.5351 176.026 -296.902 133.941 -207.195 GPRESSURE: 34080 130.566 70.6162 -343.413 105.373 32.7484 202.571 -250.466 132.075 -233.514 PRESSAVG: 34080 -20.457 -30.8625 -67.1521 -35.0287 -16.0616 85.3014 -47.8814 -33.2011 -2.28585 GPRESSAVG: 34080 -19.0693 -39.1388 -76.0493 -32.7482 -15.6655 85.9891 -40.0785 -25.072 -5.66989 TIMING: 34080 CPU: 102.765, 0.00295353/step Wall: 102.765, 0.00295354/step, 0.382253 hours remaining, 205.093750 MB of memory in use. ENERGY: 34080 752.3066 2019.5961 1968.2305 110.1969 -205696.3994 17654.0731 116.0060 0.0000 34113.3767 -148962.6135 297.9206 -183075.9902 -148868.1747 297.9947 -55.6631 -23.3999 558513.0994 -12.9348 -13.4682 PRESSURE: 34120 -10.0518 305.194 -200.982 329.315 51.6265 -142.056 -171.966 -112.973 -58.5249 GPRESSURE: 34120 13.4081 311.925 -202.291 268.975 69.4924 -186.841 -140.21 -40.1918 -10.9814 PRESSAVG: 34120 20.2026 15.9828 -265.935 27.8549 58.6687 20.4494 -211.235 16.8646 -46.1306 GPRESSAVG: 34120 24.9058 23.2294 -266.143 29.6078 56.5632 17.8401 -216.145 18.9363 -48.4436 TIMING: 34120 CPU: 102.883, 0.00293503/step Wall: 102.883, 0.00293502/step, 0.379825 hours remaining, 205.093750 MB of memory in use. ENERGY: 34120 686.6605 2035.0811 1997.2600 119.1933 -205961.2150 17889.9319 125.0988 0.0000 34087.8313 -149020.1581 297.6975 -183107.9894 -148928.2510 298.5506 -5.6501 23.9730 557579.8269 10.9136 11.0085 PRESSURE: 34160 -68.8034 -133.638 -140.576 -133.187 -101.962 26.1073 -93.2419 25.2071 170.71 GPRESSURE: 34160 -15.7569 -111.903 -159.427 -159.04 -30.7002 68.3318 -82.6534 12.323 143.214 PRESSAVG: 34160 53.6619 32.2377 -67.1905 46.7886 -52.498 -82.0652 -42.2818 -65.3727 40.1987 GPRESSAVG: 34160 46.7192 39.3094 -63.6651 36.71 -45.9467 -75.1661 -33.1566 -74.119 40.44 TIMING: 34160 CPU: 102.999, 0.00290304/step Wall: 102.999, 0.00290304/step, 0.375654 hours remaining, 205.093750 MB of memory in use. ENERGY: 34160 706.6566 2038.7383 1973.0850 117.8303 -206115.7934 17728.0700 120.9459 0.0000 34460.4329 -148970.0345 300.9515 -183430.4673 -148875.3966 298.9178 -0.0185 32.2524 556723.9330 13.7875 13.7375 PRESSURE: 34200 275.863 -110.482 -61.73 -89.6874 31.1257 85.7724 -47.8214 24.6576 -221.518 GPRESSURE: 34200 297.567 -105.736 -33.2509 -38.2857 15.9908 121.758 -56.3432 -42.7951 -114.502 PRESSAVG: 34200 35.252 -76.0121 -129.626 -77.9937 -132.08 41.0216 -96.9509 10.1666 -48.1056 GPRESSAVG: 34200 34.6479 -83.036 -127.135 -71.4943 -132.293 35.2057 -107.131 15.666 -46.3569 TIMING: 34200 CPU: 103.115, 0.00290235/step Wall: 103.115, 0.00290235/step, 0.375532 hours remaining, 205.093750 MB of memory in use. ENERGY: 34200 712.3204 2032.2514 1998.3419 121.1149 -206178.2080 17954.2216 113.2613 0.0000 34339.7170 -148906.9795 299.8973 -183246.6965 -148811.5119 299.2822 28.4903 66.3518 556584.8967 -48.3112 -48.0006 PRESSURE: 34240 139.372 -188.137 -86.4628 -107.733 322.945 -117.556 35.583 -131.957 114.079 GPRESSURE: 34240 140.812 -207.198 -18.6076 -102.569 365.74 -55.5582 -34.4909 -113.438 173.871 PRESSAVG: 34240 -118.856 -101.556 -70.1913 -40.889 87.7451 3.28569 5.15983 -39.5021 93.4254 GPRESSAVG: 34240 -107.995 -104.47 -74.9579 -35.7975 82.6808 12.241 5.35993 -49.6096 89.1921 TIMING: 34240 CPU: 103.23, 0.00288804/step Wall: 103.23, 0.00288804/step, 0.373649 hours remaining, 205.093750 MB of memory in use. ENERGY: 34240 710.6257 2023.5320 2016.5674 99.7026 -206292.8968 18160.6600 114.3851 0.0000 34352.6255 -148814.7985 300.0100 -183167.4240 -148722.5548 299.3630 192.1322 226.8080 556334.2346 20.7715 21.2927 PRESSURE: 34280 -78.3818 56.6539 -250.289 172.4 -218.125 75.9253 -93.7216 38.6654 -65.6397 GPRESSURE: 34280 -92.711 56.7 -308.011 194.041 -138.09 64.9796 -34.3849 5.99246 -34.4373 PRESSAVG: 34280 -27.8137 -146.062 -286.614 -46.2597 -28.4631 -126.403 -143.54 -157.865 10.4975 GPRESSAVG: 34280 -35.2239 -141.775 -290.092 -46.7504 -29.1698 -126.44 -137.09 -152.766 18.0451 TIMING: 34280 CPU: 103.347, 0.00290965/step Wall: 103.347, 0.00290965/step, 0.376411 hours remaining, 205.093750 MB of memory in use. ENERGY: 34280 784.5319 2016.2336 1973.1506 111.3372 -205745.8727 17694.6582 123.6358 0.0000 34136.9255 -148905.3999 298.1263 -183042.3254 -148807.3387 298.9753 -120.7155 -88.4127 557839.1516 -15.2598 -15.4495 PRESSURE: 34320 -60.6989 55.9658 -133.828 102.028 72.946 -44.586 -22.5077 -44.4347 -277.422 GPRESSURE: 34320 10.6618 18.3946 -163.053 107.222 37.3056 -70.1789 -5.2641 13.9399 -222.463 PRESSAVG: 34320 68.0362 -18.4964 -144.927 73.0923 63.1638 -26.9828 -11.1995 -43.5862 -11.2357 GPRESSAVG: 34320 68.7145 -16.7647 -138.379 73.1268 65.0306 -23.8129 -30.3077 -44.2582 -15.295 TIMING: 34320 CPU: 103.463, 0.00290023/step Wall: 103.463, 0.00290023/step, 0.375161 hours remaining, 205.093750 MB of memory in use. ENERGY: 34320 681.4777 2048.5426 1988.8289 112.3331 -205676.2233 17659.2071 123.6025 0.0000 34184.0255 -148878.2059 298.5376 -183062.2314 -148787.7704 298.8624 -88.3915 -58.1650 558188.3279 39.9881 39.4834 PRESSURE: 34360 18.9361 60.7444 65.5752 26.3938 -110.957 -52.317 158.882 64.6293 -213.728 GPRESSURE: 34360 67.4025 103.968 31.1878 -14.9176 -98.8811 -97.7604 284.077 139.384 -176.704 PRESSAVG: 34360 78.5652 75.9299 38.7175 80.5759 44.3395 -75.8238 140.483 -21.2368 -95.8954 GPRESSAVG: 34360 76.777 66.5749 39.0256 84.8473 50.2538 -82.6328 154.833 -18.7912 -102.112 TIMING: 34360 CPU: 103.579, 0.0029119/step Wall: 103.579, 0.0029119/step, 0.376638 hours remaining, 205.093750 MB of memory in use. ENERGY: 34360 698.9978 2107.3291 1994.2739 104.4495 -205836.1605 17579.4306 132.9995 0.0000 34280.0744 -148938.6056 299.3764 -183218.6800 -148846.7664 299.1969 -101.9164 -69.3942 557979.5402 9.0031 8.3061 PRESSURE: 34400 142.343 213.618 87.5116 140.869 -15.8611 -46.3417 99.7662 63.3414 -203.594 GPRESSURE: 34400 136.548 184.916 105.534 126.102 37.4045 -158.23 61.0179 219.901 -153.945 PRESSAVG: 34400 96.7854 147.037 60.7759 84.8157 33.6149 -38.8008 104.548 69.7474 -90.3231 GPRESSAVG: 34400 90.695 147.514 48.6904 80.1089 29.391 -37.8203 112.825 73.0473 -80.1923 TIMING: 34400 CPU: 103.696, 0.00290498/step Wall: 103.696, 0.00290498/step, 0.37571 hours remaining, 205.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34400 713.8737 2036.8565 2006.6287 124.9425 -205914.1475 17744.1084 125.0951 0.0000 34250.2134 -148912.4292 299.1156 -183162.6426 -148815.8361 298.2647 -25.7042 6.6691 557803.1210 13.3591 13.2979 PRESSURE: 34440 -49.1068 -1.67964 -61.9763 -54.8786 -207.072 39.2197 -56.4159 55.4402 -259.505 GPRESSURE: 34440 -40.3085 22.3957 -108.922 -140.4 -172.315 -31.0436 9.1169 91.3123 -210.838 PRESSAVG: 34440 52.7874 55.5138 -90.7824 -7.4314 -47.1048 24.5747 -77.9472 75.9874 -57.0142 GPRESSAVG: 34440 61.1017 59.6034 -80.7819 -9.41175 -48.5566 9.92322 -90.5741 95.161 -64.0651 TIMING: 34440 CPU: 103.812, 0.00291783/step Wall: 103.812, 0.00291783/step, 0.37734 hours remaining, 205.093750 MB of memory in use. ENERGY: 34440 699.0214 2058.7920 1987.2338 110.6587 -205806.7761 17527.7215 121.4392 0.0000 34412.5643 -148889.3452 300.5335 -183301.9095 -148789.4486 298.0799 -171.8947 -141.1539 557854.7636 -17.1105 -17.1733 PRESSURE: 34480 108.227 56.4633 -77.4633 -56.4333 -30.1462 95.812 35.252 51.5269 -245.278 GPRESSURE: 34480 144.962 75.6678 -80.4853 -64.6072 -31.4508 100.629 -4.19463 20.4963 -173.686 PRESSAVG: 34480 120.315 36.6578 -46.1621 -51.1472 -115.376 23.1214 0.275482 13.7437 -25.1652 GPRESSAVG: 34480 114.548 29.4889 -46.3041 -50.6376 -109.664 37.3606 0.383409 1.22745 -25.4605 TIMING: 34480 CPU: 103.927, 0.00287363/step Wall: 103.927, 0.00287363/step, 0.371593 hours remaining, 205.093750 MB of memory in use. ENERGY: 34480 728.8340 1997.1788 1999.5483 116.3213 -205766.1980 17777.3195 116.7963 0.0000 34099.3020 -148930.8978 297.7977 -183030.1998 -148843.6130 299.0089 -55.7322 -20.0582 557099.3318 -6.7418 -6.8589 PRESSURE: 34520 5.89136 3.0321 34.7726 -79.6175 216.934 63.1689 158.449 -14.4075 64.1598 GPRESSURE: 34520 64.7376 -65.4346 -17.3 -59.6857 283.382 28.8554 158.366 -57.0424 37.6008 PRESSAVG: 34520 53.1423 38.8935 -114.95 -55.3668 38.4933 20.9698 29.4191 -46.2185 -51.9944 GPRESSAVG: 34520 60.8489 51.4778 -99.4047 -55.1447 30.508 22.6805 20.7985 -53.558 -51.9043 TIMING: 34520 CPU: 104.043, 0.00288471/step Wall: 104.043, 0.00288471/step, 0.372992 hours remaining, 205.093750 MB of memory in use. ENERGY: 34520 739.8921 2008.6796 1984.6431 115.0088 -206423.2157 18031.3631 116.1665 0.0000 34453.9765 -148973.4860 300.8951 -183427.4625 -148884.2594 300.0066 95.6618 128.5734 556485.1182 13.2137 13.1509 PRESSURE: 34560 136.579 61.7819 19.056 52.4924 360.057 160.906 60.9207 119.592 -21.4943 GPRESSURE: 34560 178.924 18.6284 15.4561 96.6167 372.213 117.964 26.5403 59.0739 31.9181 PRESSAVG: 34560 -44.6346 -60.8341 -36.1629 -110.001 278.231 70.406 51.0725 7.40641 -231.966 GPRESSAVG: 34560 -44.576 -68.09 -51.4363 -111.826 279.679 73.871 67.0569 11.5014 -231.793 TIMING: 34560 CPU: 104.159, 0.00289849/step Wall: 104.159, 0.00289849/step, 0.374742 hours remaining, 205.093750 MB of memory in use. ENERGY: 34560 723.6969 2060.0751 1988.5122 115.2978 -206296.9628 18104.7315 120.8090 0.0000 34227.9071 -148955.9333 298.9208 -183183.8404 -148858.1357 299.4093 158.3805 194.3515 555998.9013 0.5435 1.1030 PRESSURE: 34600 21.5247 133.547 175.631 183.248 353.645 -142.605 125.985 -78.2495 -153.011 GPRESSURE: 34600 24.9984 94.0021 129.761 242.552 455.797 -102.349 127.897 -58.6106 -163.231 PRESSAVG: 34600 -56.4586 29.5955 64.5468 48.0328 356.231 74.7154 63.2257 77.6726 -275.462 GPRESSAVG: 34600 -56.6835 39.5918 69.172 46.5459 354.147 71.0144 55.1528 75.758 -273.289 TIMING: 34600 CPU: 104.275, 0.00290295/step Wall: 104.275, 0.00290295/step, 0.375287 hours remaining, 205.093750 MB of memory in use. ENERGY: 34600 721.6257 2054.7721 1976.4373 110.8360 -206078.6538 17938.7139 122.0390 0.0000 34111.0862 -149043.1437 297.9006 -183154.2299 -148948.6374 299.2583 74.0531 105.8547 556745.7034 8.1035 8.0580 PRESSURE: 34640 -491.262 98.1186 37.2 193.154 -381.114 -78.4916 -98.499 99.6869 -418.759 GPRESSURE: 34640 -436.16 144.111 98.2372 187.791 -350.306 -36.3727 -83.346 124.825 -408.43 PRESSAVG: 34640 -7.71776 49.951 53.3725 124.509 163.136 -64.8291 -52.7799 55.0622 -161.13 GPRESSAVG: 34640 -4.34896 40.7343 50.2587 131.669 168.466 -67.6376 -39.307 52.9524 -170.35 TIMING: 34640 CPU: 104.391, 0.00290895/step Wall: 104.391, 0.00290895/step, 0.376031 hours remaining, 205.093750 MB of memory in use. ENERGY: 34640 708.5920 2021.5336 2000.8136 116.2433 -205421.9976 17163.4981 123.2177 0.0000 34204.2360 -149083.8633 298.7141 -183288.0992 -148981.1042 299.8985 -430.3783 -398.2988 559367.4642 -1.9039 -2.0777 PRESSURE: 34680 -185.815 -108.067 90.9554 -38.6461 6.17426 -233.771 -75.1716 -76.2257 -80.3805 GPRESSURE: 34680 -122.035 -101.495 -12.4276 -42.8621 65.124 -150.055 2.43663 -103.956 -111.448 PRESSAVG: 34680 -23.4048 43.5708 169.018 132.524 -71.742 -140.332 16.5798 60.9617 -80.1782 GPRESSAVG: 34680 -30.3185 35.783 167.117 125.54 -76.5702 -135.895 11.3193 60.1583 -69.3223 TIMING: 34680 CPU: 104.507, 0.00289616/step Wall: 104.507, 0.00289616/step, 0.374345 hours remaining, 205.093750 MB of memory in use. ENERGY: 34680 716.3656 2008.7312 2014.4881 117.9799 -206011.1726 17727.4840 129.9717 0.0000 34225.5456 -149070.6065 298.9002 -183296.1522 -148969.1077 299.7790 -86.6738 -56.1198 557672.5663 -58.4417 -58.7370 PRESSURE: 34720 -108.999 36.9772 -126.63 51.3764 -185.869 -248.108 -201.304 -218.416 -67.4996 GPRESSURE: 34720 -41.0003 26.3842 -52.58 154.202 -174.939 -212.352 -131.218 -229.564 -54.9836 PRESSAVG: 34720 -57.151 -69.8965 13.6416 -32.8494 -38.3048 -174.574 -124.409 -89.8421 93.3911 GPRESSAVG: 34720 -55.497 -60.7729 11.9729 -23.8794 -37.0693 -165.98 -124.722 -93.3697 91.654 TIMING: 34720 CPU: 104.623, 0.00291514/step Wall: 104.623, 0.00291514/step, 0.376766 hours remaining, 205.093750 MB of memory in use. ENERGY: 34720 726.6697 2074.2511 1990.0306 105.5633 -206005.9610 17754.0900 123.7599 0.0000 34226.5779 -149005.0186 298.9092 -183231.5965 -148905.0966 299.4637 -120.7895 -90.3077 557571.7826 -0.6883 -0.3041 PRESSURE: 34760 119.683 96.0844 -146.565 95.163 87.7124 210.343 -113.429 149.951 10.7443 GPRESSURE: 34760 133.24 80.708 -80.7002 107.095 126.148 203.777 -107.045 127.68 62.3909 PRESSAVG: 34760 126.775 100.555 -127.466 96.5482 -27.5872 -77.5642 -126.219 -87.4247 66.2138 GPRESSAVG: 34760 122.07 93.4503 -127.63 105.127 -23.4379 -88.0013 -127.232 -85.4527 66.5985 TIMING: 34760 CPU: 104.739, 0.00288038/step Wall: 104.739, 0.00288038/step, 0.372241 hours remaining, 205.093750 MB of memory in use. ENERGY: 34760 706.9431 2038.5772 1993.7252 115.5384 -206076.7873 17786.9679 119.8586 0.0000 34342.8165 -148972.3603 299.9244 -183315.1768 -148880.0673 299.3298 72.7134 107.2597 557148.7493 55.1339 55.0770 PRESSURE: 34800 99.0461 -103.65 -52.329 -44.2127 -276.293 137.706 -63.2809 21.2834 -249.017 GPRESSURE: 34800 71.6124 12.2624 -22.8179 -96.2665 -235.17 110.702 -12.2723 -8.97311 -168.404 PRESSAVG: 34800 93.0293 92.7947 -54.3825 120.375 -15.4 88.1011 -43.7577 -22.9484 28.6067 GPRESSAVG: 34800 100.787 98.0866 -47.6343 110.096 -23.7572 94.5689 -39.0463 -22.1483 28.086 TIMING: 34800 CPU: 104.853, 0.00286706/step Wall: 104.853, 0.00286706/step, 0.370488 hours remaining, 205.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 34800 711.8722 2050.7945 2021.4831 115.9725 -205863.4342 17515.2027 115.5593 0.0000 34375.2085 -148957.3414 300.2072 -183332.5499 -148855.9502 300.4593 -142.0878 -110.6538 558025.0002 35.4120 35.0385 PRESSURE: 34840 -174.725 -1.94975 -166.474 56.6266 -239.091 74.085 -164.689 -121.019 -345.287 GPRESSURE: 34840 -156.811 -38.3954 -124.493 97.4237 -190.902 88.7844 -212.596 -99.6572 -310.465 PRESSAVG: 34840 26.3475 16.2514 -22.468 84.7922 -22.8361 79.5588 -27.776 -69.6885 -1.10141 GPRESSAVG: 34840 19.9056 22.6594 -29.8028 73.0883 -17.6573 70.3381 -29.1197 -65.6941 1.62656 TIMING: 34840 CPU: 104.969, 0.00289306/step Wall: 104.969, 0.00289306/step, 0.373816 hours remaining, 205.093750 MB of memory in use. ENERGY: 34840 758.0029 2024.7148 1956.4752 98.0751 -205429.1005 17307.3939 109.5359 0.0000 34223.9416 -148950.9610 298.8862 -183174.9027 -148857.2574 299.1436 -253.0342 -219.3929 557289.6542 0.8033 1.2916 PRESSURE: 34880 0.374261 21.9494 -42.9395 21.5404 72.681 -69.0109 -1.95697 -232.087 -84.1134 GPRESSURE: 34880 24.7985 61.7221 -59.5007 -1.04761 52.8779 -49.5403 39.2197 -270.756 6.06587 PRESSAVG: 34880 16.5077 -119.315 -76.0435 -85.4668 65.5886 75.2021 -50.2093 -106.866 -96.7982 GPRESSAVG: 34880 22.874 -122.981 -79.8137 -78.8062 64.8563 88.2016 -46.5709 -117.035 -102.503 TIMING: 34880 CPU: 105.086, 0.00292513/step Wall: 105.086, 0.00292514/step, 0.377928 hours remaining, 205.093750 MB of memory in use. ENERGY: 34880 713.4992 2041.7631 1989.0509 109.7679 -206185.6975 17854.6337 115.6193 0.0000 34358.0512 -149003.3123 300.0574 -183361.3634 -148904.8120 299.2728 -3.6860 27.9141 556774.1378 -4.9006 -4.9241 PRESSURE: 34920 167.432 76.1819 104.925 -10.4279 -188.439 32.4825 156.763 -53.4229 44.744 GPRESSURE: 34920 214.16 38.9414 103.522 17.9316 -143.117 -10.9213 92.2146 22.2435 45.9673 PRESSAVG: 34920 63.7308 18.7816 45.935 -40.4742 18.009 -1.80261 84.2367 -125.684 -59.7894 GPRESSAVG: 34920 59.0252 19.841 51.2029 -38.8073 21.1013 -13.0719 75.9293 -123.541 -57.2809 TIMING: 34920 CPU: 105.203, 0.00291368/step Wall: 105.203, 0.00291368/step, 0.376415 hours remaining, 205.093750 MB of memory in use. ENERGY: 34920 717.0342 1970.7404 1989.9868 120.7030 -206073.6827 17895.6858 123.0259 0.0000 34235.5536 -149020.9529 298.9876 -183256.5065 -148928.8613 299.5740 7.9124 39.0033 557450.3826 7.3168 7.6152 PRESSURE: 34960 -3.34984 -31.9462 12.2219 -105.453 179.246 -76.4612 80.829 -55.4348 -93.6443 GPRESSURE: 34960 32.8953 -61.0284 -1.083 -95.0366 200.901 -19.7684 23.9953 -124.641 -63.5409 PRESSAVG: 34960 71.193 -32.121 -2.23856 -117.099 57.4922 -70.8305 59.2171 -99.4068 -184.731 GPRESSAVG: 34960 72.8021 -36.4392 1.23397 -116.991 54.1545 -73.824 56.4663 -90.0207 -183.729 TIMING: 34960 CPU: 105.319, 0.00290797/step Wall: 105.319, 0.00290797/step, 0.375645 hours remaining, 205.093750 MB of memory in use. ENERGY: 34960 736.8058 2006.7678 1995.0746 119.8443 -206336.8168 17948.5885 116.9428 0.0000 34400.1120 -149012.6811 300.4247 -183412.7930 -148921.1714 299.2963 27.4171 56.7518 557275.3823 -18.6818 -18.9241 PRESSURE: 35000 14.4732 -208.929 96.8946 -263.306 -167.015 -81.0093 87.8768 6.31032 129.453 GPRESSURE: 35000 65.8621 -288.363 65.7618 -224.212 -153.271 -43.0418 -25.1238 2.45392 167.741 PRESSAVG: 35000 66.1855 -104.749 -65.2066 -166.586 -79.4286 -158.67 -32.4711 -102.917 -65.7385 GPRESSAVG: 35000 60.1549 -106.162 -62.0848 -161.849 -74.0742 -165.718 -34.2532 -109.466 -65.0019 TIMING: 35000 CPU: 105.436, 0.00292695/step Wall: 105.436, 0.00292695/step, 0.378064 hours remaining, 205.093750 MB of memory in use. ENERGY: 35000 747.1691 2051.0234 1963.3544 120.8925 -206166.2588 17787.9729 110.6726 0.0000 34359.0757 -149026.0982 300.0664 -183385.1740 -148941.4104 298.8864 -7.6963 26.7773 558338.5990 -26.3272 -26.3070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35040 -130.865 -102.842 -21.1035 -115.358 220.329 65.8916 5.89768 135.936 185.533 GPRESSURE: 35040 -42.0496 -106.866 -56.3917 -109.874 179.224 52.4979 19.3969 228.946 235.611 PRESSAVG: 35040 -20.6189 -80.075 -26.5626 -116.018 -80.2723 -0.683215 -37.1652 81.5166 79.0539 GPRESSAVG: 35040 -14.8401 -75.8234 -31.7122 -121.01 -84.4298 10.1401 -28.1497 82.2122 77.6367 TIMING: 35040 CPU: 105.812, 0.00939512/step Wall: 105.812, 0.00939513/step, 1.21343 hours remaining, 205.093750 MB of memory in use. ENERGY: 35040 699.4201 2053.4237 2005.4280 109.4116 -206201.7865 18051.9438 118.2209 0.0000 34125.2216 -149038.7167 298.0240 -183163.9384 -148941.7741 298.7492 91.6657 124.2616 558483.2382 -7.2791 -7.2110 PRESSURE: 35080 -82.1449 -206.914 -198.165 -141.134 162.603 20.4203 -132.13 53.7332 334.947 GPRESSURE: 35080 -66.0867 -212.348 -192.821 -42.5478 194.365 -4.83442 -62.0534 84.2048 389.689 PRESSAVG: 35080 -186.369 -120.974 -56.025 -90.0908 -3.32266 31.0969 -2.46922 76.2644 187.26 GPRESSAVG: 35080 -185.457 -124.368 -49.762 -91.6885 -2.44696 26.659 -3.59533 77.1421 185.613 TIMING: 35080 CPU: 105.929, 0.00292405/step Wall: 105.929, 0.00292405/step, 0.377625 hours remaining, 205.093750 MB of memory in use. ENERGY: 35080 738.4848 2092.6293 1996.6099 109.9172 -206483.2173 18153.6793 112.9962 0.0000 34218.1438 -149060.7568 298.8356 -183278.9006 -148970.5586 298.4219 138.4681 172.6556 558137.8959 -0.8105 -0.7636 PRESSURE: 35120 -141.612 -64.6311 -106.771 -28.2067 -82.5955 -44.4134 123.721 -58.7747 232.134 GPRESSURE: 35120 -116.774 -73.854 -98.9501 -30.1531 -38.3299 66.7345 75.1201 -85.466 257.37 PRESSAVG: 35120 -92.3418 -56.8331 -120.136 -1.51673 121.801 -16.1115 38.0543 5.58357 41.1723 GPRESSAVG: 35120 -93.3011 -62.3719 -108.288 8.66072 125.111 -9.43579 28.1168 -0.632754 39.1963 TIMING: 35120 CPU: 106.046, 0.00292313/step Wall: 106.046, 0.00292313/step, 0.377473 hours remaining, 205.093750 MB of memory in use. ENERGY: 35120 730.2878 1999.8037 1995.4367 122.3468 -206079.7308 17879.1056 118.9285 0.0000 34216.6608 -149017.1610 298.8226 -183233.8218 -148925.0684 299.4187 2.6423 34.0885 559260.4829 23.5438 23.6689 PRESSURE: 35160 -8.29545 -70.4005 -55.2642 9.447 294.735 224.712 173.456 135.3 389.3 GPRESSURE: 35160 76.481 -76.1412 -96.6351 28.4163 307.416 239.04 225.433 157.826 384.113 PRESSAVG: 35160 -147.356 -53.2095 -96.7378 8.85263 -2.95357 113.551 138.815 66.3581 178.452 GPRESSAVG: 35160 -150.282 -47.5266 -102.66 1.5127 -2.93901 108.428 145.123 72.2071 181.202 TIMING: 35160 CPU: 106.161, 0.00288867/step Wall: 106.161, 0.00288867/step, 0.372992 hours remaining, 205.093750 MB of memory in use. ENERGY: 35160 675.0763 2083.2009 1994.9041 118.2003 -206351.1865 18271.8902 133.6618 0.0000 33995.9769 -149078.2760 296.8953 -183074.2529 -148982.0628 297.8933 225.2465 256.0033 558521.4462 9.3808 9.3271 PRESSURE: 35200 34.5714 -30.9325 -458.346 68.2193 -96.9126 240.642 -237.22 83.4625 -140.538 GPRESSURE: 35200 110.07 -38.6574 -422.082 29.7491 -56.806 269.461 -188.979 64.7975 -152.527 PRESSAVG: 35200 116.453 -93.556 -225.899 -0.890514 -25.5564 133.694 6.16962 14.9712 -40.2257 GPRESSAVG: 35200 118.026 -82.2125 -239.332 -9.7144 -25.1132 134.702 18.3244 19.999 -41.6467 TIMING: 35200 CPU: 106.277, 0.00290378/step Wall: 106.277, 0.00290378/step, 0.37491 hours remaining, 205.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35200 725.4540 2013.7395 2003.3774 122.4339 -206194.3745 17901.9265 133.8401 0.0000 34174.9832 -149118.6200 298.4586 -183293.6032 -149018.1466 298.2445 -67.6263 -33.0875 558036.6616 16.8901 17.0887 PRESSURE: 35240 109.193 184.952 -26.6037 229.315 -6.29525 123.569 101.477 20.9633 51.84 GPRESSURE: 35240 156.917 208.571 18.5869 164.193 31.0119 143.542 126.264 31.3322 61.3881 PRESSAVG: 35240 44.2403 21.0885 -139.726 98.3591 -76.0633 108.789 34.4342 -51.3801 -48.5152 GPRESSAVG: 35240 39.0412 12.7577 -137.761 105.762 -74.1578 105.436 26.6757 -53.5958 -45.5938 TIMING: 35240 CPU: 106.395, 0.00293049/step Wall: 106.395, 0.00293049/step, 0.378326 hours remaining, 205.093750 MB of memory in use. ENERGY: 35240 753.9983 2070.6910 1981.3754 108.1465 -206498.7049 17991.7176 130.1416 0.0000 34384.3227 -149078.3118 300.2868 -183462.6345 -148987.8384 299.3411 51.5793 83.1055 558413.6339 -26.7794 -26.9035 PRESSURE: 35280 346.595 -24.216 52.4821 -31.5986 145.094 3.22665 82.2158 -57.8811 224.732 GPRESSURE: 35280 361.227 11.8383 36.6558 -72.6374 240.248 -49.7705 93.0797 -24.1998 218.859 PRESSAVG: 35280 116.873 63.7412 -21.9158 84.1692 21.1406 31.2773 44.7853 -34.299 111.898 GPRESSAVG: 35280 122.205 68.2815 -22.8555 86.1598 19.4382 40.6667 55.5307 -36.1774 108.583 TIMING: 35280 CPU: 106.511, 0.00289929/step Wall: 106.511, 0.00289929/step, 0.374266 hours remaining, 205.093750 MB of memory in use. ENERGY: 35280 726.1845 1982.4794 1987.5545 101.5037 -206548.8555 18289.5093 111.3327 0.0000 34285.7147 -149064.5767 299.4257 -183350.2913 -148970.0896 300.3190 238.8072 273.4447 557885.6904 83.3037 83.4087 PRESSURE: 35320 -233.606 120.379 -35.0629 109.986 145.337 -0.414156 48.3004 -9.52455 -83.0115 GPRESSURE: 35320 -229.246 77.4948 -67.5366 92.1832 161.554 16.4994 136.987 0.445342 -8.2086 PRESSAVG: 35320 -23.7646 47.2715 -71.377 31.8727 27.4163 -41.3821 -25.7215 -69.5731 -53.8772 GPRESSAVG: 35320 -20.2965 35.1528 -73.0404 35.5801 21.226 -46.1085 -38.7276 -70.9481 -50.2174 TIMING: 35320 CPU: 106.628, 0.00292752/step Wall: 106.628, 0.00292751/step, 0.377877 hours remaining, 205.093750 MB of memory in use. ENERGY: 35320 763.0668 2021.6115 1982.3244 106.2812 -206156.2687 17971.6456 109.1722 0.0000 34152.5932 -149049.5741 298.2631 -183202.1672 -148952.6098 299.0638 -57.0935 -25.3003 559069.1061 -16.7418 -16.4293 PRESSURE: 35360 -259.517 110.657 47.9674 97.6521 -106.04 180.305 115.3 86.6848 -216.951 GPRESSURE: 35360 -207.147 121.248 95.1397 179.911 -102.315 189.876 85.78 72.9782 -177.868 PRESSAVG: 35360 -116.136 15.5687 -50.5432 6.97109 56.0352 97.2133 26.5884 47.3195 -41.0584 GPRESSAVG: 35360 -117.829 24.5514 -41.1519 -1.76279 53.2866 99.6773 27.3125 46.7627 -38.0673 TIMING: 35360 CPU: 106.743, 0.00288258/step Wall: 106.743, 0.00288258/step, 0.372045 hours remaining, 205.093750 MB of memory in use. ENERGY: 35360 747.7406 2075.8391 1990.7530 112.5123 -205915.2538 17618.9481 116.2227 0.0000 34199.6139 -149053.6242 298.6737 -183253.2380 -148960.9179 298.4115 -194.1695 -162.4433 559495.3324 -33.7197 -34.2033 PRESSURE: 35400 -17.2417 -49.8954 114.016 -23.4617 -120.604 177.137 108.777 27.7194 -210.652 GPRESSURE: 35400 34.7448 -72.8623 61.5571 -53.0269 -95.3737 157.619 148.798 6.99066 -196.382 PRESSAVG: 35400 12.2566 -44.824 43.7909 -46.9645 -79.8662 170.36 77.6178 23.618 110.747 GPRESSAVG: 35400 9.3996 -45.376 33.7215 -41.2386 -76.5378 164.107 69.6741 27.3539 109.11 TIMING: 35400 CPU: 106.86, 0.00293412/step Wall: 106.86, 0.00293412/step, 0.378664 hours remaining, 205.093750 MB of memory in use. ENERGY: 35400 701.3052 2043.3625 2001.4068 109.4127 -206056.4520 17691.3806 111.0940 0.0000 34399.7361 -148998.7541 300.4215 -183398.4902 -148903.0405 300.4677 -116.1660 -85.6703 558544.3497 14.3792 13.9907 PRESSURE: 35440 -120.823 -142.84 83.7026 -95.8422 -460.987 -114.958 43.2233 -115.939 -213.494 GPRESSURE: 35440 -128.408 -126.357 100.465 -73.282 -405.742 -172.528 11.7833 -61.7253 -151.896 PRESSAVG: 35440 119.389 -71.2262 68.3721 -27.0696 -146.33 -0.701288 33.8856 -65.0254 -17.0111 GPRESSAVG: 35440 121.352 -71.3319 69.9364 -37.0175 -141.903 -7.88179 47.4008 -49.1701 -23.4337 TIMING: 35440 CPU: 106.976, 0.00290062/step Wall: 106.976, 0.00290062/step, 0.374309 hours remaining, 205.093750 MB of memory in use. ENERGY: 35440 739.3831 2064.0676 2001.4596 110.1614 -205969.2082 17636.1047 118.6772 0.0000 34296.8031 -149002.5516 299.5225 -183299.3547 -148910.8787 300.1784 -265.1011 -228.6820 558342.3623 -14.6508 -14.6618 PRESSURE: 35480 -210.119 -118.578 138.795 -51.8879 -220.193 -77.2377 129.079 25.8098 -223.805 GPRESSURE: 35480 -208.65 -65.5607 255.696 -120.977 -140.098 -72.5345 47.8211 61.2448 -212.985 PRESSAVG: 35480 -64.8632 -196.118 117.53 -134.475 -135.86 -96.0168 92.1532 -37.7624 67.3773 GPRESSAVG: 35480 -67.7593 -202.335 124.61 -131.483 -132.102 -100.369 85.8411 -50.5078 67.5973 TIMING: 35480 CPU: 107.093, 0.00291733/step Wall: 107.093, 0.00291733/step, 0.376432 hours remaining, 205.093750 MB of memory in use. ENERGY: 35480 714.5421 2119.3087 1972.7461 102.3306 -205952.1301 17613.8602 123.1335 0.0000 34297.8461 -149008.3628 299.5316 -183306.2089 -148917.1615 298.9535 -218.0390 -187.2445 558874.6178 -44.4488 -44.0878 PRESSURE: 35520 -58.4295 -71.2813 0.938613 -13.4741 -439.37 -417.685 6.13978 -123.592 -130.093 GPRESSURE: 35520 -59.8502 10.858 73.7147 -106.189 -434.345 -516.306 -66.9583 -8.79605 -28.6372 PRESSAVG: 35520 100.164 -113.884 -34.7535 -47.4481 -107.371 -252.589 -49.1244 -47.4899 38.3258 GPRESSAVG: 35520 101.916 -113.329 -36.3518 -39.3162 -120.347 -245.827 -47.187 -43.2472 48.591 TIMING: 35520 CPU: 107.209, 0.00289552/step Wall: 107.209, 0.00289552/step, 0.373586 hours remaining, 205.093750 MB of memory in use. ENERGY: 35520 717.3308 2055.2963 1990.2224 102.5181 -205537.5879 17401.5466 126.1224 0.0000 34032.8657 -149111.6855 297.2175 -183144.5512 -149023.0885 299.5001 -209.2972 -174.2775 559412.6266 10.3730 10.0532 PRESSURE: 35560 -3.37674 -197.143 -108.121 -180.38 -205.321 -294.887 57.7112 30.2291 -10.4602 GPRESSURE: 35560 -5.03041 -178.815 -71.8785 -180.067 -178.059 -286.643 90.4576 -92.8802 51.8393 PRESSAVG: 35560 167.095 37.978 -103.75 71.0413 -54.4956 -280.116 -10.7092 48.1519 -129.639 GPRESSAVG: 35560 165.034 40.4427 -106.792 61.8109 -53.6094 -278.515 -7.82462 47.7889 -128.946 TIMING: 35560 CPU: 107.325, 0.00290341/step Wall: 107.325, 0.00290341/step, 0.374572 hours remaining, 205.093750 MB of memory in use. ENERGY: 35560 730.6474 2132.2101 1999.0448 113.1292 -205986.1531 17792.6783 122.0042 0.0000 34010.5566 -149085.8826 297.0226 -183096.4392 -148996.0002 298.4508 -73.0526 -43.7500 558120.1671 -5.6799 -5.8404 PRESSURE: 35600 180.996 76.7538 -106.755 68.5337 149.416 -270.007 64.3104 -5.58111 205.098 GPRESSURE: 35600 189.261 123.377 -113.638 42.1917 109.863 -194.91 109.306 -46.942 329.494 PRESSAVG: 35600 45.6055 57.6822 -153.588 53.5754 13.4655 -267.64 32.7337 38.2192 98.5418 GPRESSAVG: 35600 48.0659 52.8648 -153.665 62.2982 14.0646 -265.555 27.3915 42.2053 94.8643 TIMING: 35600 CPU: 107.441, 0.00290216/step Wall: 107.441, 0.00290217/step, 0.374379 hours remaining, 205.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 35600 717.6989 2093.9264 2005.3846 122.7052 -206498.1706 18106.5999 114.3261 0.0000 34282.6384 -149054.8911 299.3988 -183337.5295 -148966.4047 298.9084 178.5035 209.5396 556892.0213 52.5376 52.3316 PRESSURE: 35640 162.664 -5.55878 85.7147 45.9378 -146.93 -22.8125 101.198 116.526 -42.83 GPRESSURE: 35640 149.049 5.12523 19.9866 88.0569 -63.8849 -6.52825 130.806 167.859 -22.8266 PRESSAVG: 35640 143.614 23.9862 -2.46372 46.5224 -80.7059 -72.6115 91.1817 138.11 -84.7281 GPRESSAVG: 35640 145.002 29.1126 -1.98592 54.203 -81.1438 -70.2859 83.608 124.41 -85.3446 TIMING: 35640 CPU: 107.558, 0.00291184/step Wall: 107.558, 0.00291184/step, 0.375595 hours remaining, 205.093750 MB of memory in use. ENERGY: 35640 724.2530 2031.4666 1993.0120 118.1383 -206040.0408 17972.3253 117.6292 0.0000 34031.2531 -149051.9633 297.2034 -183083.2164 -148950.0733 298.4254 -9.0321 20.7791 558161.5543 -7.2733 -7.1622 PRESSURE: 35680 262.714 -131.244 45.7423 -77.5363 154.624 7.84296 -20.0099 38.3012 80.4574 GPRESSURE: 35680 285.888 -91.19 -52.2605 -84.785 162.214 77.8592 54.5763 29.6964 144.089 PRESSAVG: 35680 87.2988 -87.3737 7.06772 -37.1518 -100.916 -36.0409 -12.9119 37.2125 -82.735 GPRESSAVG: 35680 88.5106 -87.5061 7.22182 -43.6638 -99.538 -35.7233 -3.40256 41.4367 -85.5234 TIMING: 35680 CPU: 107.674, 0.00291374/step Wall: 107.674, 0.00291374/step, 0.375808 hours remaining, 205.093750 MB of memory in use. ENERGY: 35680 728.5356 2042.7245 1992.1149 107.7735 -206384.8717 18021.5234 120.5130 0.0000 34322.0724 -149049.6144 299.7432 -183371.6868 -148952.6072 298.7686 165.9319 197.3972 556551.3654 -32.1173 -32.1836 PRESSURE: 35720 -3.4254 -162.939 92.7383 -134.898 272.532 82.956 -54.8334 16.4652 -116.444 GPRESSURE: 35720 30.9108 -160.079 37.5416 -79.4397 321.089 -5.05578 -82.1984 3.95123 -120.934 PRESSAVG: 35720 -85.8255 -0.711457 113.081 47.2017 53.9374 -4.32148 -12.0338 -32.1399 -3.38975 GPRESSAVG: 35720 -90.0209 1.48489 121.126 52.0167 60.709 -8.99262 -10.077 -35.4651 -7.07827 TIMING: 35720 CPU: 107.79, 0.00290462/step Wall: 107.79, 0.00290462/step, 0.374599 hours remaining, 205.093750 MB of memory in use. ENERGY: 35720 738.0977 2055.1857 2006.6792 108.2792 -206265.6098 17824.1533 122.1349 0.0000 34308.8758 -149102.2040 299.6279 -183411.0798 -149009.1999 298.5868 50.8873 77.0219 556816.1060 -11.7593 -12.1301 PRESSURE: 35760 119.026 -98.4615 108.854 -87.9683 -44.4409 446.873 44.3703 279.707 120.305 GPRESSURE: 35760 168.534 -139.13 126.055 -136.789 -11.426 468.541 58.2749 223.828 127.786 PRESSAVG: 35760 56.1233 -110.834 34.1936 -88.6587 53.5632 183.446 -78.5665 55.3162 -80.3806 GPRESSAVG: 35760 59.8672 -114.713 28.7331 -104.293 44.1474 187.743 -76.6504 56.1065 -75.7656 TIMING: 35760 CPU: 107.905, 0.00285959/step Wall: 107.905, 0.00285959/step, 0.36876 hours remaining, 205.093750 MB of memory in use. ENERGY: 35760 743.6868 2024.3982 1997.5508 111.1831 -206480.3261 18077.4910 117.3126 0.0000 34379.7848 -149028.9188 300.2472 -183408.7037 -148939.1981 299.6779 64.9635 94.9644 557085.2707 9.7686 9.4163 PRESSURE: 35800 -43.5529 74.5218 26.9397 67.2182 43.5615 86.6454 -14.8682 -52.0997 194.762 GPRESSURE: 35800 8.72326 42.1268 -15.9258 82.62 89.8109 76.5761 8.54154 -31.8724 202.904 PRESSAVG: 35800 -12.5948 -14.6572 102.521 -12.8467 -80.4858 233.303 48.5179 71.4989 -0.244591 GPRESSAVG: 35800 -12.3084 -10.4476 99.33 -3.3284 -77.7121 237.952 52.0129 63.8709 -3.6418 TIMING: 35800 CPU: 108.021, 0.00290697/step Wall: 108.021, 0.00290697/step, 0.374838 hours remaining, 205.093750 MB of memory in use. ENERGY: 35800 737.2554 2087.2968 1979.1902 138.4737 -206315.3773 18042.4287 124.7696 0.0000 34081.4869 -149124.4762 297.6421 -183205.9631 -149033.5259 299.8983 64.9235 100.4792 557372.2986 -31.1084 -31.2208 PRESSURE: 35840 -38.7911 43.6843 91.7713 41.8711 -108.134 87.3837 117.014 4.30095 149.429 GPRESSURE: 35840 -22.1449 45.0197 167.191 79.3425 -103.981 70.5047 86.9048 2.98773 232.136 PRESSAVG: 35840 0.685056 127.681 -42.4165 116.942 12.1783 211.992 -46.8216 107.46 -12.1965 GPRESSAVG: 35840 -0.719262 115.626 -40.341 121.413 10.8255 204.912 -62.4717 113.684 -10.8572 TIMING: 35840 CPU: 108.138, 0.00291677/step Wall: 108.138, 0.00291676/step, 0.376068 hours remaining, 205.093750 MB of memory in use. ENERGY: 35840 729.9519 2009.6925 1986.5820 116.0354 -206001.0517 17724.4602 112.2680 0.0000 34154.5923 -149167.4695 298.2805 -183322.0618 -149075.9500 299.1079 0.8348 35.3366 556732.8169 0.2223 -0.2503 PRESSURE: 35880 -123.279 -89.1181 23.7007 -120.771 -184.096 23.9445 76.3375 111.19 -253.837 GPRESSURE: 35880 -107.529 -27.6717 -5.31178 -97.3881 -190.921 31.9526 123.468 166.807 -165.02 PRESSAVG: 35880 -73.5237 -110.095 54.8369 -120.848 -107.271 73.1281 95.3719 84.7752 176.211 GPRESSAVG: 35880 -77.404 -105.194 61.9945 -120.965 -108.816 79.4947 105.035 83.7963 182.257 TIMING: 35880 CPU: 108.254, 0.00290063/step Wall: 108.254, 0.00290063/step, 0.373956 hours remaining, 205.093750 MB of memory in use. ENERGY: 35880 759.6734 2035.0270 1978.1757 113.8321 -205864.7206 17505.4894 107.3347 0.0000 34186.0385 -149179.1498 298.5552 -183365.1883 -149088.1183 298.3412 -187.0705 -154.4900 556776.1626 -1.5281 -1.3208 PRESSURE: 35920 -193.637 -39.5875 5.57771 -66.233 -354.199 -29.4923 93.7851 161.309 -91.9641 GPRESSURE: 35920 -195.656 -24.4723 -30.3353 -97.9893 -278.142 37.0209 139.613 103.278 -57.6309 PRESSAVG: 35920 -18.4918 25.1202 -94.4822 -8.55316 -188.042 -14.0873 -20.1913 130.787 230.425 GPRESSAVG: 35920 -13.4788 25.1197 -99.9658 -17.9845 -190.544 -16.0052 -20.2062 130.223 227.933 TIMING: 35920 CPU: 108.371, 0.00292219/step Wall: 108.371, 0.00292219/step, 0.376702 hours remaining, 205.093750 MB of memory in use. ENERGY: 35920 720.3539 2010.1562 1966.5283 113.2157 -205591.5620 17516.2718 116.7707 0.0000 34011.4664 -149136.7991 297.0306 -183148.2655 -149043.3713 298.0057 -213.2668 -177.1432 557221.5385 7.9637 7.9702 PRESSURE: 35960 -496.408 89.438 -22.8489 63.8494 -104.159 -84.9287 100.48 185.431 -524.688 GPRESSURE: 35960 -481.641 164.505 -100.2 6.20673 -73.9573 -123.106 187.86 181.335 -468.065 PRESSAVG: 35960 -116.346 -72.4496 -134.047 -107.289 150.243 -76.3916 -25.5368 157.925 -101.353 GPRESSAVG: 35960 -120.896 -66.8428 -133.483 -109.476 152.875 -81.487 -23.1604 155.527 -98.5112 TIMING: 35960 CPU: 108.486, 0.00289415/step Wall: 108.486, 0.00289415/step, 0.373056 hours remaining, 205.093750 MB of memory in use. ENERGY: 35960 781.8993 2073.9547 1975.5545 125.0007 -205667.6341 17466.6042 117.1569 0.0000 34017.3896 -149110.0744 297.0823 -183127.4640 -149023.7613 298.5530 -375.0851 -341.2211 557133.0876 -22.4857 -22.1775 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES PRESSURE: 36000 -80.0565 -57.9406 -17.2871 -61.7972 -14.7733 174.928 104.513 375.689 -188.681 GPRESSURE: 36000 -68.0131 -78.5834 28.9097 -22.0995 12.2809 159.236 130.565 293.093 -128.991 PRESSAVG: 36000 -31.4091 -26.9627 -34.011 -46.1955 81.4456 -23.617 96.4024 215.162 49.3082 GPRESSAVG: 36000 -27.0189 -29.8335 -41.178 -36.2216 83.6792 -16.4556 104.465 212.777 44.3661 TIMING: 36000 CPU: 108.642, 0.00388369/step Wall: 108.642, 0.00388369/step, 0.500564 hours remaining, 205.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36000 716.6080 1989.0512 2000.6223 118.6209 -206289.3391 17960.6324 125.6498 0.0000 34193.0336 -149185.1210 298.6163 -183378.1546 -149099.7667 297.7492 -94.5035 -61.5744 556710.5115 33.1149 33.6755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36040 -151.407 194.294 1.91269 228.339 -134.512 -234.811 -16.1611 -180.588 -220.114 GPRESSURE: 36040 -128.463 85.922 -29.8248 250.781 -69.2671 -224.414 81.7713 -134.401 -199.675 PRESSAVG: 36040 -93.1076 -32.0679 -62.6339 -11.4249 19.6705 -45.0646 -13.738 74.5585 14.0708 GPRESSAVG: 36040 -87.5178 -37.5566 -51.555 -12.6336 17.2864 -40.9922 -13.2084 73.8526 10.3888 TIMING: 36040 CPU: 108.771, 0.00324314/step Wall: 108.771, 0.00324314/step, 0.417968 hours remaining, 205.152344 MB of memory in use. ENERGY: 36040 705.3711 2047.8499 1996.0896 122.7036 -205832.0089 17547.4215 120.7401 0.0000 34161.3979 -149130.4351 298.3400 -183291.8330 -149031.1191 298.3648 -168.6778 -132.4683 557154.2268 -19.7887 -19.9476 PRESSURE: 36080 -342.997 -53.5985 -9.59327 36.9594 -508.624 -124.301 -69.1978 -156.931 -258.01 GPRESSURE: 36080 -287.663 -96.2489 21.7631 40.3277 -483.73 -78.2206 -51.2676 -227.251 -238.959 PRESSAVG: 36080 -67.7782 90.9231 32.5004 148.992 -77.3741 -202.779 -9.21809 -190.639 -20.1803 GPRESSAVG: 36080 -74.4865 90.4627 26.1694 140.206 -71.6976 -217.76 -16.2181 -185.414 -19.3422 TIMING: 36080 CPU: 108.889, 0.00294138/step Wall: 108.889, 0.00294139/step, 0.379047 hours remaining, 205.152344 MB of memory in use. ENERGY: 36080 771.4918 2047.0718 1976.5289 109.3731 -205619.4710 17223.3821 108.7997 0.0000 34259.2450 -149123.5787 299.1945 -183382.8237 -149024.6005 298.6431 -369.8771 -336.7840 557258.0488 -55.1109 -55.1754 PRESSURE: 36120 -350.134 41.2745 -17.3194 114.868 -43.6925 -96.6211 -76.572 -190.677 194.416 GPRESSURE: 36120 -301.071 -24.673 -26.1885 82.6468 -65.2633 -28.671 -94.3699 -192.881 262.436 PRESSAVG: 36120 -174.381 -103.995 -13.4769 -9.53946 -141.835 -31.7193 -70.2116 -101.2 107.974 GPRESSAVG: 36120 -168.824 -103.248 -17.7682 7.2125 -149.952 -23.2247 -71.9684 -108.119 110.101 TIMING: 36120 CPU: 109.005, 0.00290676/step Wall: 109.005, 0.00290676/step, 0.374552 hours remaining, 205.152344 MB of memory in use. ENERGY: 36120 745.6047 2005.9119 1997.4159 129.8667 -205944.8850 17649.4797 113.8634 0.0000 34174.9959 -149127.7468 298.4587 -183302.7427 -149033.7883 298.8497 -66.4700 -34.6328 555968.6289 -69.4143 -69.5580 PRESSURE: 36160 -99.1236 -234.546 -2.3247 -186.118 -109.448 90.1733 -79.5854 -81.6018 -61.0794 GPRESSURE: 36160 -43.5379 -189.004 -50.5799 -212.714 -77.9382 151.798 -108.462 -89.7 -30.7562 PRESSAVG: 36160 -233.704 -118.205 -24.7569 -59.9158 88.4603 39.8956 -93.1097 -102.693 100.33 GPRESSAVG: 36160 -236.837 -109.201 -24.877 -74.4508 92.0292 45.5272 -87.2131 -96.3932 101.06 TIMING: 36160 CPU: 109.121, 0.00289358/step Wall: 109.121, 0.00289358/step, 0.372821 hours remaining, 205.152344 MB of memory in use. ENERGY: 36160 729.8695 2003.0457 1980.8336 110.0969 -205770.1080 17509.3373 117.3557 0.0000 34192.5578 -149127.0116 298.6121 -183319.5693 -149028.8942 298.3718 -89.8838 -50.7441 556116.3529 -14.9710 -14.5824 PRESSURE: 36200 -206.006 -2.68054 21.8587 75.0643 -72.4539 271.28 2.45196 74.5153 -92.0289 GPRESSURE: 36200 -145.317 -34.0573 -1.15658 26.4369 -42.1304 359.113 86.458 32.3464 -85.8498 PRESSAVG: 36200 -77.2408 -133.453 -5.8607 -78.4576 14.5437 171.207 -51.299 -17.4568 148.265 GPRESSAVG: 36200 -80.5488 -139.568 -4.58352 -69.1571 16.7039 169.815 -57.4994 -21.1121 148.133 TIMING: 36200 CPU: 109.236, 0.00286835/step Wall: 109.236, 0.00286835/step, 0.36954 hours remaining, 205.152344 MB of memory in use. ENERGY: 36200 738.4035 1990.3370 1975.3990 116.3283 -205709.4259 17701.6159 106.2036 0.0000 33956.6686 -149124.4700 296.5520 -183081.1386 -149032.8887 298.2753 -123.4964 -91.0990 556512.1876 28.5225 28.0961 PRESSURE: 36240 -213.388 -196.572 -82.1125 -125.742 -123.297 55.5283 -35.0254 -95.8473 -27.2958 GPRESSURE: 36240 -142.748 -138.009 -163.528 -111.538 -74.2645 38.7799 57.0768 -51.2062 -39.4527 PRESSAVG: 36240 -136.716 -156.917 2.23484 -83.202 -6.24538 167.187 17.6728 -7.82086 113.042 GPRESSAVG: 36240 -137.172 -157.038 -2.34386 -96.5112 -6.80937 169.972 18.6528 -7.17713 114.699 TIMING: 36240 CPU: 109.351, 0.00289217/step Wall: 109.351, 0.00289217/step, 0.372575 hours remaining, 205.152344 MB of memory in use. ENERGY: 36240 736.8502 1994.5558 1999.7258 118.4735 -205915.2467 17677.4075 103.2892 0.0000 34134.8651 -149150.0797 298.1083 -183284.9447 -149053.3076 297.6783 -121.3270 -85.4883 557155.9990 -9.9732 -9.7609 PRESSURE: 36280 -77.232 82.3818 -20.7653 87.3642 123.264 273.421 128.01 126.135 -189.853 GPRESSURE: 36280 -16.3374 37.3728 -75.3486 74.5361 179.42 279.038 118.897 38.9032 -197.208 PRESSAVG: 36280 7.71918 4.48549 -119.977 37.0389 -70.66 205.538 -12.788 60.414 2.01979 GPRESSAVG: 36280 11.0999 6.90732 -111.026 40.3792 -73.7805 201.709 -12.7251 56.5404 0.780392 TIMING: 36280 CPU: 109.47, 0.00295866/step Wall: 109.47, 0.00295866/step, 0.381108 hours remaining, 205.152344 MB of memory in use. ENERGY: 36280 683.1310 2025.3994 2013.1982 109.9557 -206118.7562 17724.5205 116.4050 0.0000 34317.1229 -149129.0233 299.7000 -183446.1463 -149034.4465 298.2215 -47.9406 -11.3751 556827.5624 -20.3070 -20.6334 LDB: ============= START OF LOAD BALANCING ============== 112.879 LDB: ============== END OF LOAD BALANCING =============== 112.879 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 112.881 PRESSURE: 36320 -97.9546 -18.6064 -60.9106 -14.6206 -342.305 124.354 74.258 94.8658 -278.763 GPRESSURE: 36320 -120.579 -7.88196 -46.9984 -38.3464 -314.762 177.405 105.61 23.0387 -182.683 PRESSAVG: 36320 21.8633 -9.80488 -152.754 -10.1643 -61.632 140.972 -4.07566 58.3449 14.0444 GPRESSAVG: 36320 21.9121 -5.71875 -148.85 -13.7383 -61.5354 137.184 -4.96786 62.2424 13.1074 TIMING: 36320 CPU: 109.588, 0.00296166/step Wall: 109.588, 0.00296166/step, 0.381462 hours remaining, 202.421875 MB of memory in use. ENERGY: 36320 777.1518 1992.5162 2003.0501 116.5074 -206103.2883 17736.5211 119.8685 0.0000 34285.0971 -149072.5761 299.4203 -183357.6732 -148976.6104 299.7919 -239.6742 -206.0077 557522.8788 -8.5748 -8.8386 PRESSURE: 36360 151.637 133.331 -387.453 109.526 258.01 -123.89 -195.655 -118.262 -33.6218 GPRESSURE: 36360 215.57 152.533 -424.193 106.683 262.599 -137.071 -108.623 -55.3159 -9.00174 PRESSAVG: 36360 61.9609 138.002 -179.923 126.281 -29.0069 39.3606 -20.6892 26.7847 1.47569 GPRESSAVG: 36360 58.882 133.123 -180.079 134.472 -26.7028 39.8897 -21.3985 38.2461 3.67641 TIMING: 36360 CPU: 109.706, 0.00293252/step Wall: 109.706, 0.00293252/step, 0.377676 hours remaining, 202.421875 MB of memory in use. ENERGY: 36360 755.0199 1973.8829 1986.9846 126.5982 -206006.0956 17813.0793 105.7316 0.0000 34149.0550 -149095.7441 298.2322 -183244.7990 -149002.9069 299.6661 125.3414 156.3890 556549.5165 11.4766 11.9519 LDB: ============= START OF LOAD BALANCING ============== 113.173 LDB: Largest compute 4820 load 0.029036 is 24.9% of average load 0.116715 LDB: Average compute 0.001714 is 1.5% of average load 0.116715 LDB: TIME 113.176 LOAD: AVG 0.116715 MAX 0.161592 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 202.422 MB LDB: TIME 113.176 LOAD: AVG 0.116715 MAX 0.161592 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.426 MB LDB: TIME 113.176 LOAD: AVG 0.116715 MAX 0.161592 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.426 MB LDB: ============== END OF LOAD BALANCING =============== 113.178 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 113.182 PRESSURE: 36400 225.834 5.70747 -235.547 -20.2646 58.3601 -4.35202 -103.874 46.2584 -148.032 GPRESSURE: 36400 243.96 -20.2266 -277.936 -73.4441 66.4369 -38.3964 -6.83651 73.7049 -80.026 PRESSAVG: 36400 93.14 3.00971 -208.197 -21.7541 17.5576 -36.3055 -27.3889 -15.5156 9.25464 GPRESSAVG: 36400 96.6057 -8.18383 -210.38 -16.4194 14.3784 -37.9196 -27.4158 -21.9325 8.31333 TIMING: 36400 CPU: 109.831, 0.00313654/step Wall: 109.831, 0.00313654/step, 0.403917 hours remaining, 204.738281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36400 734.8590 2039.8757 2004.7267 122.5466 -206437.0958 18006.9903 106.7712 0.0000 34356.7180 -149064.6082 300.0458 -183421.3263 -148968.2955 299.3160 45.3873 76.7902 557210.6254 39.9841 39.7658 PRESSURE: 36440 -83.1249 -142.119 -173.51 -182.826 -92.3384 -36.3404 -183.876 14.6698 -109.974 GPRESSURE: 36440 -115.552 -235.162 -257.242 -94.9841 -45.9718 -87.6838 -83.5036 -3.71722 -38.0651 PRESSAVG: 36440 91.0175 28.7347 -176.416 -2.93421 -51.2503 -0.795916 -127.04 46.094 -85.8062 GPRESSAVG: 36440 84.9264 33.7797 -186.634 -12.7792 -50.2545 4.73878 -116.452 49.0542 -81.1947 TIMING: 36440 CPU: 109.949, 0.00294274/step Wall: 109.949, 0.00294275/step, 0.378928 hours remaining, 204.808594 MB of memory in use. ENERGY: 36440 742.3236 2020.1976 1983.5680 109.8817 -206294.7113 17901.0589 116.8266 0.0000 34356.0365 -149064.8184 300.0398 -183420.8549 -148959.5405 299.8071 -95.1456 -66.5297 557563.7141 -15.3463 -15.5076 PRESSURE: 36480 -230.49 181.378 -74.2949 152.261 -304.599 -123.334 -174.702 -72.5205 -132.524 GPRESSURE: 36480 -182.743 210.225 -94.6701 174.52 -326.556 -187.611 -105.063 -34.1314 -59.1198 PRESSAVG: 36480 13.3444 105.236 -96.8439 70.0856 -79.7562 -5.63427 -164.8 46.6925 41.5161 GPRESSAVG: 36480 13.7808 109.692 -93.9849 68.4363 -77.6112 0.428381 -165.197 43.0731 38.8982 TIMING: 36480 CPU: 110.065, 0.00291509/step Wall: 110.065, 0.00291509/step, 0.375334 hours remaining, 204.808594 MB of memory in use. ENERGY: 36480 755.4188 2022.8266 1978.3458 113.7357 -205660.5089 17373.1523 122.8976 0.0000 34333.7395 -148960.3926 299.8451 -183294.1321 -148856.1585 299.7361 -222.5377 -189.4729 557837.5093 -8.2985 -8.3107 PRESSURE: 36520 -61.5047 -25.1762 90.2834 -33.0656 -359.072 -107.926 -48.4189 2.70097 22.9869 GPRESSURE: 36520 -46.7459 -25.299 50.8094 125.865 -339.333 -98.8223 -50.1316 8.49641 86.0592 PRESSAVG: 36520 -22.4225 188.955 89.6868 164.399 -71.9317 -78.1104 -39.2372 -1.07433 34.7621 GPRESSAVG: 36520 -18.2152 188.57 95.3512 165.997 -76.3145 -78.4187 -61.2538 -7.14903 35.0767 TIMING: 36520 CPU: 110.182, 0.00291617/step Wall: 110.182, 0.00291618/step, 0.375442 hours remaining, 204.808594 MB of memory in use. ENERGY: 36520 749.3741 1996.4871 1992.9176 132.8723 -205909.0404 17653.1047 123.4404 0.0000 34327.0574 -148933.7868 299.7867 -183260.8442 -148844.6687 298.9752 -132.5298 -100.0067 557499.2049 -19.8640 -19.8177 PRESSURE: 36560 14.1588 -146.631 67.237 -119.126 -62.906 112.377 15.8349 78.9301 429.679 GPRESSURE: 36560 31.0105 -116.872 92.5191 -153.925 -1.6501 130.719 19.8613 65.5892 449.321 PRESSAVG: 36560 -118.978 80.8641 119.645 90.5444 -37.1729 3.0031 37.5932 45.8813 163.9 GPRESSAVG: 36560 -118.075 86.3651 124.156 83.5739 -35.2509 -6.1216 40.8336 46.5368 162.779 TIMING: 36560 CPU: 110.298, 0.00290435/step Wall: 110.298, 0.00290435/step, 0.373886 hours remaining, 204.808594 MB of memory in use. ENERGY: 36560 719.7550 2021.2532 2007.5913 132.9381 -206157.2763 17953.3390 118.7004 0.0000 34328.5043 -148875.1949 299.7994 -183203.6992 -148768.6301 300.1914 126.9772 159.5605 556712.8500 2.5830 3.1512 PRESSURE: 36600 -50.1573 -116.243 -20.0518 -87.1527 -40.4609 -128.693 -26.7728 -96.7983 24.1672 GPRESSURE: 36600 0.168559 -131.53 -32.7005 -132.875 -20.7245 -143.079 -41.4616 -37.2475 48.9246 PRESSAVG: 36600 4.95198 -120.523 77.1501 -88.5255 -66.9097 44.3649 49.2458 38.2477 126.108 GPRESSAVG: 36600 5.18853 -131.496 81.8184 -74.7493 -70.7846 47.6237 56.9355 42.0556 127.995 TIMING: 36600 CPU: 110.415, 0.00292384/step Wall: 110.415, 0.00292384/step, 0.376364 hours remaining, 204.808594 MB of memory in use. ENERGY: 36600 717.7625 2056.0710 2000.4046 126.4537 -206052.0135 17746.2172 122.6648 0.0000 34489.0247 -148793.4150 301.2012 -183282.4397 -148698.7538 300.0204 -22.1503 9.4562 557073.7784 21.3834 20.7995 PRESSURE: 36640 -357.591 -99.5163 -20.09 -123.555 -287.835 24.3076 1.46253 49.4186 -168.233 GPRESSURE: 36640 -294.517 -155.192 9.13222 -26.0342 -256.53 -1.85997 40.5428 50.5545 -160.129 PRESSAVG: 36640 -16.7513 -103.743 -4.08467 -85.2282 -51.1867 -68.5289 16.748 -30.8524 210.929 GPRESSAVG: 36640 -17.6386 -100.223 -11.3246 -90.1667 -48.876 -69.1613 21.6614 -27.4729 210.159 TIMING: 36640 CPU: 110.531, 0.00290545/step Wall: 110.531, 0.00290545/step, 0.373963 hours remaining, 204.808594 MB of memory in use. ENERGY: 36640 753.0092 2052.2047 2006.3989 114.6155 -205925.2620 17560.3732 115.0520 0.0000 34527.1337 -148796.4748 301.5340 -183323.6085 -148706.8508 300.9189 -271.2197 -237.0586 558314.5243 47.6635 47.8815 PRESSURE: 36680 -171.951 113.545 -123.311 -26.3656 -75.7364 -180.926 -114.444 -172.743 -129.08 GPRESSURE: 36680 -106.062 71.4847 -164.982 -2.0179 -86.4152 -175.184 -112.178 -215.674 -98.6832 PRESSAVG: 36680 -38.3762 15.7557 -28.7799 -77.144 -4.88326 -115.444 -13.3437 -84.8962 11.9057 GPRESSAVG: 36680 -31.7746 11.8062 -33.9879 -71.9985 -6.17234 -125.976 -17.6996 -83.0093 5.3933 TIMING: 36680 CPU: 110.648, 0.0029062/step Wall: 110.648, 0.0029062/step, 0.374028 hours remaining, 204.808594 MB of memory in use. ENERGY: 36680 732.4271 2045.2945 1998.1250 125.5065 -205742.2982 17680.9462 122.2527 0.0000 34300.2858 -148737.4604 299.5529 -183037.7462 -148641.6159 301.3431 -125.5894 -97.0535 558044.4409 -10.4512 -10.8512 PRESSURE: 36720 -237.393 101.029 -212.714 -44.5941 24.9579 93.5359 -205.538 108.372 -381.551 GPRESSURE: 36720 -208.342 115.08 -218.493 -63.484 57.5032 50.092 -202.987 77.7635 -340.626 PRESSAVG: 36720 -13.474 114.306 -138.162 -36.8778 70.7816 -49.8042 -128.624 -45.9168 -69.4281 GPRESSAVG: 36720 -15.8532 114.515 -138.561 -51.671 66.0516 -43.2615 -135.072 -42.9585 -61.7214 TIMING: 36720 CPU: 110.765, 0.00292281/step Wall: 110.765, 0.00292281/step, 0.376134 hours remaining, 204.808594 MB of memory in use. ENERGY: 36720 754.4814 2084.9455 1981.7264 120.4641 -205704.1797 17669.9741 127.7361 0.0000 34161.3254 -148803.5266 298.3394 -182964.8521 -148705.1250 300.0811 -197.9952 -163.8215 557865.7739 -4.0402 -3.8410 PRESSURE: 36760 -160.031 183.345 -153.498 73.6541 122.345 -118.44 -126.239 -42.5094 94.8657 GPRESSURE: 36760 -112.715 196.238 -173.785 95.7244 129.935 -74.2956 -94.4997 -131.143 142.429 PRESSAVG: 36760 43.9838 183.827 -204.563 56.4632 55.6438 -71.3752 -196.765 -38.5402 -51.2141 GPRESSAVG: 36760 41.9394 190.456 -205.566 65.018 60.5303 -67.0261 -191.576 -44.3985 -54.5036 TIMING: 36760 CPU: 110.88, 0.0028785/step Wall: 110.88, 0.0028785/step, 0.3704 hours remaining, 204.808594 MB of memory in use. ENERGY: 36760 742.8282 2049.0839 2000.0920 120.6800 -206000.1418 17953.1902 119.7764 0.0000 34212.8032 -148801.6880 298.7889 -183014.4912 -148707.3511 298.5931 19.0599 53.2161 556724.0501 16.1378 15.9887 PRESSURE: 36800 38.0489 88.2512 53.2434 24.4986 102.541 -82.6846 146.703 132.831 -342.881 GPRESSURE: 36800 82.9168 5.98838 123.494 61.4215 148.274 -103.716 110.748 203.672 -325.787 PRESSAVG: 36800 25.4252 73.6681 11.6291 -9.98939 124.654 -122.676 88.3825 33.4147 -81.8911 GPRESSAVG: 36800 18.8777 67.2863 13.0728 -2.21771 128.34 -118.909 91.8704 25.8946 -79.1262 TIMING: 36800 CPU: 110.996, 0.00291368/step Wall: 110.996, 0.00291368/step, 0.374893 hours remaining, 204.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 36800 732.5336 2076.9172 2013.7217 114.3563 -205947.8376 17785.9979 119.5608 0.0000 34212.0905 -148892.6595 298.7827 -183104.7500 -148794.2952 299.6763 -67.4302 -31.5318 557024.8222 22.7294 22.6970 PRESSURE: 36840 264.528 -0.934074 -33.2348 -25.7119 53.5692 -199.372 92.9527 13.7592 -285.76 GPRESSURE: 36840 268.555 45.9214 -6.60487 52.3976 130.953 -260.689 57.2282 0.0747272 -271.136 PRESSAVG: 36840 89.4685 133.584 -34.0531 94.8951 41.736 -169.995 84.6645 65.0085 -159.79 GPRESSAVG: 36840 92.7168 127.144 -31.4492 98.2436 44.7637 -174.359 82.3328 68.2176 -165.793 TIMING: 36840 CPU: 111.113, 0.0029136/step Wall: 111.113, 0.0029136/step, 0.374851 hours remaining, 204.808594 MB of memory in use. ENERGY: 36840 721.7119 2032.1455 1976.2227 126.8689 -206156.2314 17985.2274 116.2594 0.0000 34345.7558 -148852.0399 299.9500 -183197.7956 -148752.5573 299.8949 10.7791 42.7905 556738.5905 -9.5285 -9.4374 PRESSURE: 36880 -75.2831 97.358 -168.595 127.005 -92.0983 -191.905 -92.6946 -75.9704 -46.5085 GPRESSURE: 36880 -54.9777 56.1144 -207.182 97.35 -64.2606 -256.087 -56.8302 -25.1736 17.6267 PRESSAVG: 36880 117.839 -22.7423 -192.348 -20.6324 -133.904 -208.174 -79.9896 -30.3368 -69.8485 GPRESSAVG: 36880 125.315 -18.8108 -202.742 -30.8098 -144.96 -201.544 -76.548 -31.9283 -66.9579 TIMING: 36880 CPU: 111.229, 0.00290198/step Wall: 111.229, 0.00290197/step, 0.373323 hours remaining, 204.808594 MB of memory in use. ENERGY: 36880 774.4261 2083.5556 2012.8079 111.2968 -205884.3027 17838.9050 118.1483 0.0000 34088.2624 -148856.9006 297.7013 -182945.1630 -148764.1453 298.7984 -71.2966 -33.8705 557120.5268 -28.6377 -28.8675 PRESSURE: 36920 -148.575 -23.2106 -26.1871 52.971 -274.936 -276.208 -60.4059 -219.199 -191.037 GPRESSURE: 36920 -118.832 -15.453 6.50306 68.0274 -233.758 -233.436 5.8093 -222.902 -162.772 PRESSAVG: 36920 -50.1571 -27.0938 46.946 26.8764 -81.9525 -191.859 61.8551 -108.871 -26.0729 GPRESSAVG: 36920 -54.9943 -24.6039 64.3142 39.9527 -75.3673 -199.843 64.2281 -112.814 -27.9871 TIMING: 36920 CPU: 111.345, 0.00289188/step Wall: 111.345, 0.00289188/step, 0.371992 hours remaining, 204.808594 MB of memory in use. ENERGY: 36920 781.9490 2004.4422 2000.9573 122.0885 -205631.4502 17519.8897 128.1983 0.0000 34178.9923 -148894.9329 298.4936 -183073.9252 -148798.2575 299.0477 -204.8495 -171.7872 558223.7678 -52.7275 -52.7829 PRESSURE: 36960 -293.659 -123.196 177.757 -91.8862 -236.409 27.8038 38.8044 -11.7556 -35.5665 GPRESSURE: 36960 -274.162 -66.7665 127.061 -77.761 -216.57 26.9525 -16.0582 -14.8882 15.3122 PRESSAVG: 36960 -128.603 -79.4601 -3.99462 -9.81142 59.2737 -85.5297 -106.969 -85.277 -46.8089 GPRESSAVG: 36960 -132.384 -89.5216 0.72521 -17.3091 62.2334 -81.7186 -111.363 -78.4358 -46.524 TIMING: 36960 CPU: 111.46, 0.00288903/step Wall: 111.46, 0.00288903/step, 0.371593 hours remaining, 204.808594 MB of memory in use. ENERGY: 36960 726.8452 2084.5920 1993.9605 120.7182 -205745.9121 17428.6378 109.3326 0.0000 34290.4799 -148991.3458 299.4673 -183281.8257 -148895.1110 298.6257 -188.5448 -158.4733 557425.2947 -38.7128 -38.8916 PRESSURE: 37000 -50.3461 -7.48691 -62.8646 -53.373 -227.36 81.0842 -148.285 5.70143 -279.187 GPRESSURE: 37000 4.21601 -30.458 -40.5989 -17.8493 -174.584 113.919 -195.06 -2.51703 -294.208 PRESSAVG: 37000 63.1011 -2.23953 99.0682 -13.8676 55.3328 168.861 -21.8638 102.955 -57.4695 GPRESSAVG: 37000 67.724 3.41813 92.4615 -13.7663 49.4547 171.474 -19.2618 93.8908 -57.5954 TIMING: 37000 CPU: 111.578, 0.0029406/step Wall: 111.578, 0.0029406/step, 0.378194 hours remaining, 204.808594 MB of memory in use. ENERGY: 37000 736.6020 2009.8547 1997.3861 123.1258 -205834.5477 17435.3530 116.2186 0.0000 34462.3217 -148953.6857 300.9680 -183416.0074 -148854.6615 299.7727 -185.6311 -154.8586 557393.7544 20.3215 19.8611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE Equilibration.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 -295.558 63.2212 -8.8944 -28.6085 100.427 175.42 27.8389 137.599 -189.232 GPRESSURE: 37040 -277.594 106.634 -31.4268 -66.4198 79.9715 51.8785 -5.83392 291.08 -84.5322 PRESSAVG: 37040 -46.6871 -37.1338 -27.1033 -113.63 96.07 125.291 -47.0665 60.7579 -87.1477 GPRESSAVG: 37040 -43.6225 -32.0993 -34.1556 -113.988 96.4203 121.433 -46.0112 69.3973 -92.3694 TIMING: 37040 CPU: 111.8, 0.00555431/step Wall: 111.8, 0.00555431/step, 0.714284 hours remaining, 204.808594 MB of memory in use. ENERGY: 37040 740.0725 2076.1124 1999.1253 113.0549 -205954.4531 17526.2494 120.2735 0.0000 34353.2698 -149026.2953 300.0156 -183379.5650 -148935.5740 300.4844 -128.1212 -94.0515 556090.1748 -12.5883 -13.1905 PRESSURE: 37080 -363.623 -40.6198 -73.046 -83.611 73.672 -106.534 61.4604 -33.6631 -124.318 GPRESSURE: 37080 -305.718 3.02028 -11.9307 -132.964 80.124 -134.788 -44.7196 -68.2577 -89.9352 PRESSAVG: 37080 -107.487 -84.795 -35.4894 -155.017 160.5 31.5716 67.642 41.4365 38.9878 GPRESSAVG: 37080 -108.491 -83.7049 -32.9169 -163.523 156.335 26.3845 71.1533 48.7738 43.9171 TIMING: 37080 CPU: 111.915, 0.00287062/step Wall: 111.915, 0.00287063/step, 0.369131 hours remaining, 204.808594 MB of memory in use. ENERGY: 37080 720.1276 2034.2590 2013.0215 117.9882 -205786.5606 17579.8912 119.2376 0.0000 34276.0248 -148926.0107 299.3410 -183202.0355 -148831.2865 299.8188 -138.0894 -105.1763 556087.9827 30.6669 30.5870 PRESSURE: 37120 -106.55 87.7644 -194.303 103.097 11.7599 -299.539 -23.3087 -34.4342 -326.464 GPRESSURE: 37120 -152.386 185.278 -96.9228 80.6963 116.753 -377.218 -84.6533 -29.5823 -283.599 PRESSAVG: 37120 -206.506 108.817 -156.431 91.4666 317.983 -228.207 3.19408 -50.3213 -143.47 GPRESSAVG: 37120 -217.023 116.057 -154.16 92.3334 327.481 -218.583 -10.2513 -49.9687 -143.122 TIMING: 37120 CPU: 112.03, 0.00288395/step Wall: 112.03, 0.00288395/step, 0.370812 hours remaining, 204.808594 MB of memory in use. ENERGY: 37120 719.7803 1996.0846 1991.4613 102.8600 -205642.1148 17535.6753 108.1715 0.0000 34225.9736 -148962.1082 298.9039 -183188.0817 -148860.7889 299.4258 -140.4180 -106.4106 555963.6408 -10.6644 -10.8880 PRESSURE: 37160 4.18288 119.854 -100.112 190.448 288.936 -254.292 10.6034 12.1092 -140.003 GPRESSURE: 37160 59.8436 145.493 -35.1297 231.129 291.804 -284.357 12.2881 7.93397 -93.9128 PRESSAVG: 37160 54.5798 52.7458 -168.999 101.732 46.08 -187.571 -9.09046 82.6167 -158.173 GPRESSAVG: 37160 60.0426 48.9594 -170.562 101.493 39.9755 -188.905 3.89086 76.7592 -157.904 TIMING: 37160 CPU: 112.145, 0.00287196/step Wall: 112.145, 0.00287196/step, 0.369239 hours remaining, 204.808594 MB of memory in use. ENERGY: 37160 726.0811 1958.9963 1999.0325 105.2943 -206112.7122 17824.1326 115.3993 0.0000 34452.1083 -148931.6679 300.8788 -183383.7762 -148834.1654 299.4551 51.0387 85.9117 554993.6588 -19.1710 -19.2952 PRESSURE: 37200 119.967 -149.88 85.7424 -26.1541 39.5931 -220.329 87.2173 -35.6685 -249.419 GPRESSURE: 37200 173.755 -91.5647 101.019 -35.0924 29.8065 -203.802 148.506 25.2352 -186.567 PRESSAVG: 37200 86.0248 5.96912 20.218 105.014 0.872994 -304.846 54.3171 -56.5509 -52.9603 GPRESSAVG: 37200 86.2471 -4.72047 17.0786 117.743 2.14603 -310.145 55.81 -50.867 -56.2704 TIMING: 37200 CPU: 112.261, 0.00290616/step Wall: 112.261, 0.00290616/step, 0.373603 hours remaining, 204.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37200 757.9520 2051.7323 1993.6532 109.4618 -205911.7568 17803.0642 120.4950 0.0000 34139.1189 -148936.2793 298.1454 -183075.3982 -148849.2876 299.5636 -29.9530 5.6647 555175.0425 11.3125 10.7076 PRESSURE: 37240 178.827 -303.655 -55.1713 -200.499 181.461 -268.203 12.3274 -263.85 -65.3334 GPRESSURE: 37240 225.834 -315.69 -33.988 -279.694 199.287 -141.349 -4.94053 -415.105 -30.1451 PRESSAVG: 37240 144.048 -222.707 -50.4168 -108.167 56.47 -9.6674 -12.0549 69.9896 -52.7316 GPRESSAVG: 37240 140.916 -224.436 -44.376 -119.38 53.2116 -5.25972 -13.0262 64.4236 -45.5076 TIMING: 37240 CPU: 112.376, 0.00287225/step Wall: 112.376, 0.00287225/step, 0.369211 hours remaining, 204.808594 MB of memory in use. ENERGY: 37240 718.6404 2031.9120 1969.0184 109.0439 -206039.6004 17912.8517 111.3813 0.0000 34204.7518 -148982.0010 298.7186 -183186.7528 -148882.6099 299.4615 98.3180 131.6584 554797.3864 49.2622 49.5400 PRESSURE: 37280 -245.09 -53.5172 -86.1035 -11.5344 -235.067 -68.6048 -35.0433 -144.932 -237.985 GPRESSURE: 37280 -184.702 -84.8309 -97.218 -10.3317 -191.024 -53.3484 -24.1033 -98.0555 -241.436 PRESSAVG: 37280 88.0737 -113.009 -8.71994 -38.531 -42.2906 -49.4984 51.7791 -80.7638 -35.3269 GPRESSAVG: 37280 95.1972 -106.9 -10.06 -43.6718 -40.7031 -51.4894 50.7538 -80.658 -44.7577 TIMING: 37280 CPU: 112.491, 0.00287852/step Wall: 112.491, 0.00287852/step, 0.369985 hours remaining, 204.808594 MB of memory in use. ENERGY: 37280 728.1457 2022.6083 1989.8963 99.0552 -205690.4155 17566.9194 112.1168 0.0000 34066.3093 -149105.3645 297.5096 -183171.6738 -149011.6702 299.0163 -239.3805 -205.7205 556751.2574 3.4854 3.2455 PRESSURE: 37320 -114.083 23.0281 161.734 11.9021 -241.134 -79.9289 134.695 -208.954 -185.059 GPRESSURE: 37320 -56.4558 34.2279 123.239 -22.1286 -229.08 -85.2833 102.682 -129.163 -151.732 PRESSAVG: 37320 -36.2108 -80.5895 -60.4802 -60.1291 -30.0426 -37.15 -51.2865 -150.351 -64.5316 GPRESSAVG: 37320 -38.7097 -79.7787 -64.4196 -54.4853 -24.3373 -43.3706 -52.8127 -149.561 -66.9475 TIMING: 37320 CPU: 112.607, 0.00289578/step Wall: 112.607, 0.00289578/step, 0.372172 hours remaining, 204.808594 MB of memory in use. ENERGY: 37320 721.9170 2069.2639 1993.2105 106.8235 -205640.3629 17520.2193 119.1926 0.0000 33949.3880 -149160.3479 296.4884 -183109.7359 -149064.8647 298.1643 -180.0922 -145.7560 557081.3306 -43.5950 -43.3315 PRESSURE: 37360 398.992 53.2275 -65.1417 15.0891 123.907 196.049 -78.8129 177.393 361.528 GPRESSURE: 37360 423.892 76.1314 -26.1863 -57.192 154.647 170.11 -40.4674 77.6555 401.374 PRESSAVG: 37360 90.4139 -43.7789 125.85 -74.759 -23.2818 102.997 99.2538 15.8043 46.3597 GPRESSAVG: 37360 96.6127 -47.184 124.784 -66.4965 -30.7921 110.401 94.3567 15.1539 48.6392 TIMING: 37360 CPU: 112.723, 0.00290468/step Wall: 112.723, 0.00290468/step, 0.373284 hours remaining, 204.808594 MB of memory in use. ENERGY: 37360 705.5700 2060.4700 1980.0510 101.0100 -206502.0912 18193.1053 123.4106 0.0000 34264.7431 -149073.7312 299.2425 -183338.4744 -148986.2145 298.4194 294.8089 326.6376 555914.0423 37.8306 38.1533 PRESSURE: 37400 -85.2657 -89.2095 136.128 -132.317 126.536 80.7494 108.502 146.675 97.2062 GPRESSURE: 37400 -109.545 -98.8216 136.67 -147.368 211.024 47.0804 70.1201 156.682 133.633 PRESSAVG: 37400 -54.875 -73.0289 52.1338 -121.28 32.7622 57.5993 20.323 89.7361 154.564 GPRESSAVG: 37400 -62.0832 -76.2245 55.2471 -123.753 40.4568 64.3363 27.6329 85.8 153.94 TIMING: 37400 CPU: 112.839, 0.00290038/step Wall: 112.839, 0.00290038/step, 0.372699 hours remaining, 204.808594 MB of memory in use. ENERGY: 37400 739.8857 2054.1626 1989.8430 121.9397 -206176.1675 17889.7807 115.4490 0.0000 34195.0694 -149070.0375 298.6340 -183265.1068 -148979.0981 299.6067 46.1588 78.3708 556465.5045 44.1503 44.1047 PRESSURE: 37440 -154.367 -11.3861 38.8458 -22.7036 -54.1668 17.976 37.4985 176.726 113.312 GPRESSURE: 37440 -80.4425 -21.6047 15.7939 42.6661 -50.3961 84.6798 100.842 99.8559 138.387 PRESSAVG: 37440 -64.2101 18.9617 36.9426 -5.31758 50.2182 -13.5279 36.5091 99.2512 103.894 GPRESSAVG: 37440 -58.9075 20.7281 32.5758 -8.56602 40.5582 -17.7036 29.826 105.103 107.84 TIMING: 37440 CPU: 112.956, 0.00292648/step Wall: 112.956, 0.00292648/step, 0.37602 hours remaining, 204.808594 MB of memory in use. ENERGY: 37440 715.5027 2090.0784 1991.5666 116.5777 -206048.7103 17732.8653 106.1449 0.0000 34228.6764 -149067.2983 298.9275 -183295.9747 -148974.3156 298.9477 -31.7407 2.5162 557006.7154 29.9674 29.8302 PRESSURE: 37480 -347.3 136.118 -18.3309 144.134 -49.4458 -132.071 -57.8518 26.0491 -112.406 GPRESSURE: 37480 -297.937 158.276 1.44733 126.153 -1.63703 -175.982 -86.9753 96.4016 -106.132 PRESSAVG: 37480 -141.52 -45.5611 -1.91764 -39.3771 -27.0127 -136.15 -21.9132 23.0852 24.3497 GPRESSAVG: 37480 -151.015 -46.2898 -1.22689 -45.7598 -17.1782 -138.438 -21.8037 24.3492 23.6077 TIMING: 37480 CPU: 113.072, 0.00289351/step Wall: 113.072, 0.00289351/step, 0.371752 hours remaining, 204.808594 MB of memory in use. ENERGY: 37480 709.6040 2035.4670 1972.1311 130.2591 -205762.5265 17582.9322 113.5446 0.0000 34201.4068 -149017.1817 298.6894 -183218.5885 -148921.7748 298.3060 -169.7172 -135.2353 557612.1187 -48.0610 -48.1952 PRESSURE: 37520 -389.003 123.01 188.308 80.6609 -90.0876 267.672 122.687 289.525 167.858 GPRESSURE: 37520 -311.679 38.3622 191.14 208.261 -103.78 307.677 201.702 194.319 200.542 PRESSAVG: 37520 -96.943 162.138 83.951 150.497 29.5458 51.4624 29.5575 154.103 66.6366 GPRESSAVG: 37520 -91.5788 164.327 90.5745 149.6 26.1444 48.6223 16.3464 153.917 63.9869 TIMING: 37520 CPU: 113.189, 0.0029161/step Wall: 113.189, 0.0029161/step, 0.374622 hours remaining, 204.808594 MB of memory in use. ENERGY: 37520 780.0783 2087.2979 1992.8692 126.8226 -205970.1798 17598.9614 119.8543 0.0000 34246.4769 -149017.8192 299.0830 -183264.2961 -148913.8806 299.0176 -103.7440 -71.6392 556746.1030 -0.2536 -0.4825 PRESSURE: 37560 -230.684 121.751 71.9389 -35.8192 -386.74 29.1129 29.1299 -80.0474 49.2871 GPRESSURE: 37560 -193.256 164.99 49.5981 -69.3926 -350.768 45.269 85.2335 -89.3971 81.85 PRESSAVG: 37560 -50.0594 124.24 88.8351 8.81455 -163.261 104.305 25.6159 49.5742 128.504 GPRESSAVG: 37560 -53.2133 119.682 93.905 27.141 -164.865 107.631 29.1477 40.3372 134.398 TIMING: 37560 CPU: 113.304, 0.00288917/step Wall: 113.304, 0.00288917/step, 0.37113 hours remaining, 204.808594 MB of memory in use. ENERGY: 37560 694.8397 2048.6916 1984.9404 109.6966 -205461.9976 17354.3341 110.6700 0.0000 34141.4543 -149017.3711 298.1658 -183158.8254 -148922.7082 298.3471 -189.3791 -154.0581 557372.8549 -28.2722 -27.8932 PRESSURE: 37600 10.3171 44.005 188.303 -49.6298 26.9502 28.5605 58.3755 -92.8958 -26.0041 GPRESSURE: 37600 8.69865 78.5361 220.381 -31.9608 161.98 -25.9133 23.1253 -108.15 -69.2122 PRESSAVG: 37600 59.048 67.6143 35.7207 -63.0405 -60.2737 89.8943 -42.7958 -41.7835 146.9 GPRESSAVG: 37600 65.2032 70.1893 32.9267 -76.1506 -64.042 89.0882 -42.0292 -35.8361 143.853 TIMING: 37600 CPU: 113.421, 0.00292017/step Wall: 113.421, 0.00292017/step, 0.37508 hours remaining, 204.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 37600 713.7242 2133.0262 2003.9364 111.3738 -205811.9102 17615.8714 121.0582 0.0000 34146.4878 -148966.4322 298.2098 -183112.9200 -148870.2121 298.3825 3.7544 33.8221 556501.4200 48.5581 48.3382 PRESSURE: 37640 205.47 38.2666 74.9293 -16.2554 -125.545 6.87964 -106.953 -2.8767 -193.239 GPRESSURE: 37640 200.382 72.5273 -1.55399 -136.658 -103.037 -65.6332 -46.4158 -7.54438 -108.813 PRESSAVG: 37640 89.237 28.974 158.43 -55.6258 14.39 56.1245 -20.0912 -7.53032 -40.1652 GPRESSAVG: 37640 85.1845 23.7583 160.835 -49.7622 16.4969 59.6384 -11.9735 -3.84557 -36.6831 TIMING: 37640 CPU: 113.538, 0.00291109/step Wall: 113.538, 0.00291109/step, 0.373881 hours remaining, 204.808594 MB of memory in use. ENERGY: 37640 750.4279 2090.6597 2014.1511 113.3347 -205883.6889 17804.9352 122.3498 0.0000 34044.1387 -148943.6919 297.3159 -182987.8306 -148847.5506 298.4365 -37.7711 -3.8223 556566.4521 21.1540 21.6661 PRESSURE: 37680 -64.1403 -56.0096 -21.7489 -42.2488 -175.696 30.3265 -144.343 141.425 -220.659 GPRESSURE: 37680 -30.735 -59.6216 -23.3465 28.8289 -159.838 60.8062 -171.44 140.671 -156.913 PRESSAVG: 37680 88.5358 -40.517 -0.969668 -49.7493 -32.923 -22.1932 -151.301 32.5898 -41.8543 GPRESSAVG: 37680 89.9314 -32.4634 -1.52517 -50.3051 -34.7986 -29.8379 -158.889 29.2428 -40.7155 TIMING: 37680 CPU: 113.653, 0.0028988/step Wall: 113.653, 0.0028988/step, 0.372271 hours remaining, 204.808594 MB of memory in use. ENERGY: 37680 715.1365 2047.1353 2020.7339 118.2961 -205763.1741 17743.0169 123.9620 0.0000 34054.7826 -148940.1107 297.4089 -182994.8934 -148847.7493 299.0015 -153.4986 -115.8287 558124.4334 4.5862 4.8057 PRESSURE: 37720 129.594 50.0806 142.87 163.942 145.056 18.8236 -19.428 89.4352 -109.574 GPRESSURE: 37720 139.165 -30.7771 60.9684 189.342 92.7563 26.408 -4.63939 52.9854 39.1716 PRESSAVG: 37720 23.14 -55.5973 99.2393 3.61321 102.426 -63.3312 -56.8296 36.5074 -102.385 GPRESSAVG: 37720 27.6422 -63.5823 99.1723 -2.23356 102.067 -66.974 -58.2661 38.0115 -106.041 TIMING: 37720 CPU: 113.771, 0.00293946/step Wall: 113.771, 0.00293946/step, 0.37746 hours remaining, 204.808594 MB of memory in use. ENERGY: 37720 701.6620 2043.8095 2008.1064 116.8799 -205856.1230 17777.2655 116.5174 0.0000 34194.0864 -148897.7960 298.6255 -183091.8824 -148800.6167 298.5685 55.0255 90.3644 557342.6381 7.7273 7.8895 PRESSURE: 37760 130.166 -252.289 188.974 -109.375 70.1391 -124.781 123.914 -13.9592 352.347 GPRESSURE: 37760 167.205 -242.044 204.183 -107.704 112.22 -103.556 37.6932 -24.7352 378.923 PRESSAVG: 37760 -110.859 -177.994 63.1988 -43.4967 -39.6395 -30.3296 -50.4737 71.8045 48.7644 GPRESSAVG: 37760 -113.851 -167.051 55.4918 -37.4531 -33.8764 -20.2767 -41.764 69.3688 46.8432 TIMING: 37760 CPU: 113.889, 0.0029453/step Wall: 113.889, 0.0029453/step, 0.378177 hours remaining, 204.808594 MB of memory in use. ENERGY: 37760 711.9925 2067.2628 1980.4959 104.7370 -205904.2291 17908.9242 115.7366 0.0000 34201.6635 -148813.4165 298.6916 -183015.0800 -148718.0418 298.8676 184.2173 219.4497 556618.4838 -33.9115 -33.6279 PRESSURE: 37800 263.874 193.353 -152.079 247.234 145.685 -37.8104 -61.3039 37.2301 116.248 GPRESSURE: 37800 347.468 209.325 -100.027 237.399 156.121 -4.643 -77.5756 -21.1318 131.85 PRESSAVG: 37800 47.5312 -89.8018 -10.2943 12.7988 -9.26134 -28.2681 8.95512 59.0127 164.492 GPRESSAVG: 37800 48.2779 -99.5704 -9.78902 14.7159 -10.2027 -34.4704 6.04442 56.3917 164.322 TIMING: 37800 CPU: 114.007, 0.00294565/step Wall: 114.007, 0.00294566/step, 0.378189 hours remaining, 204.808594 MB of memory in use. ENERGY: 37800 714.7792 2073.0060 1994.8500 103.1361 -206094.5305 17910.2340 115.2131 0.0000 34408.0534 -148775.2586 300.4941 -183183.3120 -148683.5609 300.0170 175.2690 211.8128 556975.2066 67.5872 67.4656 PRESSURE: 37840 -194.959 363.919 -131.81 358.783 160.994 81.662 -28.7924 39.4792 23.6642 GPRESSURE: 37840 -166.225 304.45 -96.0528 355.304 195.186 138.543 -26.9549 89.6659 68.3152 PRESSAVG: 37840 65.3936 135.281 -23.6578 150.439 0.721205 31.4262 87.9455 45.566 -94.2646 GPRESSAVG: 37840 65.9074 137.931 -16.7222 141.047 -1.141 30.0164 96.3993 52.7207 -92.7318 TIMING: 37840 CPU: 114.124, 0.00292302/step Wall: 114.124, 0.00292302/step, 0.37525 hours remaining, 204.808594 MB of memory in use. ENERGY: 37840 732.8378 2044.7875 1996.0122 116.2395 -206104.4146 17901.4269 117.8771 0.0000 34434.0162 -148761.2173 300.7208 -183195.2335 -148663.9682 298.8892 -3.4339 32.4255 557825.4994 -9.3833 -9.3218 PRESSURE: 37880 -150.218 103.513 -12.713 50.5606 -193.223 100.171 20.4223 62.0334 -358.313 GPRESSURE: 37880 -153.231 101.189 -71.5139 88.8248 -144.994 80.0673 44.9385 73.4427 -301.727 PRESSAVG: 37880 -19.5885 144.888 -70.654 116.417 170.681 30.3245 4.74611 -13.9222 -62.0375 GPRESSAVG: 37880 -18.136 155.224 -69.444 113.149 169.946 31.7456 -4.44867 -15.8156 -64.1981 TIMING: 37880 CPU: 114.24, 0.00291465/step Wall: 114.24, 0.00291465/step, 0.374144 hours remaining, 204.808594 MB of memory in use. ENERGY: 37880 704.5363 2083.4967 1981.3423 114.1714 -205799.3413 17530.2606 100.8520 0.0000 34434.5752 -148850.1067 300.7257 -183284.6819 -148747.9454 300.6220 -233.9177 -199.9840 558522.4720 29.6849 29.2041 PRESSURE: 37920 120.643 48.8037 -78.6047 -53.9335 -269.97 179.649 -43.0799 204.326 -99.1528 GPRESSURE: 37920 200.811 -29.0661 -112.032 -19.535 -216.414 78.2246 -99.5739 238.267 -115.727 PRESSAVG: 37920 -35.0509 -0.0692837 -69.5354 -69.2452 -48.8937 129.048 -42.0377 119.135 -40.9862 GPRESSAVG: 37920 -33.015 -14.7997 -77.9064 -63.9579 -49.3848 128.093 -35.1368 125.022 -42.3935 TIMING: 37920 CPU: 114.356, 0.00289893/step Wall: 114.356, 0.00289893/step, 0.372093 hours remaining, 204.808594 MB of memory in use. ENERGY: 37920 732.9677 2074.6934 1996.5668 114.9870 -206188.7096 17850.4932 109.2090 0.0000 34468.3624 -148841.4301 301.0208 -183309.7925 -148748.4609 299.5599 -82.8268 -43.7767 556951.3455 -41.6436 -41.5978 PRESSURE: 37960 109.336 -60.0996 93.7338 -213.07 196.216 -46.7057 117.768 -79.9722 -68.7364 GPRESSURE: 37960 136.091 -51.2272 121.295 -223.782 243.211 -5.38755 43.2269 -181.037 -35.0218 PRESSAVG: 37960 152.787 -5.1939 -129.977 -140.694 -8.52237 -11.6284 -90.5455 -9.4695 -22.1854 GPRESSAVG: 37960 147.04 0.865397 -130.547 -141.177 -8.58709 -6.77072 -92.2005 -30.9976 -15.493 TIMING: 37960 CPU: 114.475, 0.00297424/step Wall: 114.475, 0.00297424/step, 0.381727 hours remaining, 204.808594 MB of memory in use. ENERGY: 37960 710.7838 2032.8008 2010.7014 118.4649 -206146.8452 17889.2158 122.8298 0.0000 34390.9282 -148871.1204 300.3445 -183262.0486 -148779.4772 300.6232 78.9384 114.7600 556828.8121 40.6930 40.9866 PRESSURE: 38000 -147.107 2.61391 48.494 -108.009 154.931 -82.5982 -31.9501 -177.257 9.92181 GPRESSURE: 38000 -83.1589 58.442 126.025 -113.443 143.577 -114.094 -99.3933 -206.668 50.9457 PRESSAVG: 38000 -56.8781 -17.5469 -6.67993 -156.424 -17.0515 28.1101 -37.5558 -36.6744 14.7097 GPRESSAVG: 38000 -54.6345 -21.9316 3.69556 -156.45 -13.5404 17.0871 -40.9878 -19.2687 10.5894 TIMING: 38000 CPU: 114.594, 0.00298086/step Wall: 114.594, 0.00298086/step, 0.382543 hours remaining, 204.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 38000 685.6516 2080.6988 1997.1395 116.4359 -206112.4627 17795.4860 126.9546 0.0000 34472.3321 -148837.7643 301.0555 -183310.0964 -148742.8537 300.1393 5.9153 37.1212 557362.5022 -19.7400 -19.1952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38040 -306.807 -159.492 -155.298 -237.174 -137.837 127.904 -231.191 104.268 -173.328 GPRESSURE: 38040 -288.453 -169.069 -167.422 -212.478 -84.1518 101.179 -159.061 51.1661 -149.555 PRESSAVG: 38040 -18.7465 -92.7894 8.45964 -181.188 102.921 42.4532 -83.5449 -22.9235 -27.9073 GPRESSAVG: 38040 -23.1054 -96.1906 -0.190968 -174.693 103.143 47.9943 -75.1419 -25.1782 -24.3 TIMING: 38040 CPU: 114.729, 0.00337401/step Wall: 114.729, 0.00337401/step, 0.432961 hours remaining, 204.933594 MB of memory in use. ENERGY: 38040 712.0783 2030.9580 1987.0029 107.6581 -205587.6141 17333.7499 109.0346 0.0000 34493.3300 -148813.8024 301.2388 -183307.1324 -148716.5275 300.3119 -205.9907 -174.0532 558249.7899 18.7557 18.5792 PRESSURE: 38080 25.0417 -46.4745 -79.8672 -94.519 56.5384 14.1052 -126.924 13.2614 -177.179 GPRESSURE: 38080 95.0107 -83.8315 -94.5044 -5.43381 66.8646 -46.1758 -160.344 19.3879 -145.531 PRESSAVG: 38080 8.77624 -36.1019 -1.8938 -86.8306 -72.7104 -37.1226 -73.2896 -44.0548 -33.6304 GPRESSAVG: 38080 11.0705 -24.7405 0.276272 -93.9865 -70.7481 -35.462 -81.6713 -50.3743 -38.0396 TIMING: 38080 CPU: 114.847, 0.00293702/step Wall: 114.847, 0.00293702/step, 0.376853 hours remaining, 204.933594 MB of memory in use. ENERGY: 38080 715.7055 2057.7852 2006.1290 101.7686 -205939.7852 17776.5598 111.8137 0.0000 34387.7850 -148782.2386 300.3171 -183170.0235 -148687.1192 299.9558 -31.8662 5.4479 558475.4328 -32.5215 -32.5724 PRESSURE: 38120 173.533 63.3642 83.8178 25.6938 51.0239 136.352 26.5677 105.96 219.965 GPRESSURE: 38120 171.479 12.2017 70.0236 3.14699 116.542 120.991 25.6955 78.8932 248.56 PRESSAVG: 38120 91.4486 88.7403 -89.9327 40.2344 77.2205 52.0795 -116.82 26.4621 -63.6733 GPRESSAVG: 38120 92.1514 79.7729 -87.1371 45.4395 73.9704 61.5929 -120.201 34.2911 -63.0307 TIMING: 38120 CPU: 114.965, 0.00296232/step Wall: 114.965, 0.00296232/step, 0.380065 hours remaining, 204.933594 MB of memory in use. ENERGY: 38120 709.5969 2049.5080 2007.1050 110.5177 -206183.1733 18130.0483 104.9696 0.0000 34318.8238 -148752.6039 299.7148 -183071.4278 -148655.2336 299.5557 148.1740 178.8606 558071.7793 34.9986 34.3637 PRESSURE: 38160 -90.0667 163.472 29.1623 149.166 -123.583 -7.21751 -74.461 24.2888 -23.929 GPRESSURE: 38160 -31.1138 81.9539 52.48 141.542 -111.882 57.6848 -68.3014 77.372 19.3167 PRESSAVG: 38160 94.058 -56.8271 150.544 -81.9143 -163.993 2.48305 45.8558 18.1791 -33.3221 GPRESSAVG: 38160 95.3814 -51.2628 142.225 -91.6945 -167.375 4.88973 45.2571 12.5364 -31.2568 TIMING: 38160 CPU: 115.083, 0.00294437/step Wall: 115.083, 0.00294437/step, 0.37773 hours remaining, 204.933594 MB of memory in use. ENERGY: 38160 703.1031 2053.1682 2001.8002 108.6572 -205979.8557 17734.6105 118.4405 0.0000 34520.5102 -148739.5658 301.4762 -183260.0760 -148643.0530 300.9240 -79.1929 -41.2264 558612.6267 -34.4192 -34.4169 PRESSURE: 38200 -80.2022 35.0455 24.3221 6.48246 -25.1911 -170.335 -6.35568 -148.346 363.405 GPRESSURE: 38200 -22.1138 25.9451 60.6054 26.253 22.7757 -122.408 -107.842 -183.232 343.554 PRESSAVG: 38200 -84.8028 -16.9889 58.0442 -39.6909 -82.6937 -58.6247 0.607397 -29.828 174.998 GPRESSAVG: 38200 -81.4333 -18.62 66.8717 -41.5914 -80.3882 -74.1517 2.4813 -27.0959 168.923 TIMING: 38200 CPU: 115.203, 0.00299566/step Wall: 115.203, 0.00299566/step, 0.384277 hours remaining, 204.933594 MB of memory in use. ENERGY: 38200 721.9897 2040.1158 1969.0737 117.0173 -206004.7363 17773.3139 116.3031 0.0000 34389.9487 -148876.9740 300.3360 -183266.9228 -148777.6955 300.6809 86.0040 114.7386 557055.0304 2.5006 2.3671 PRESSURE: 38240 -353.648 -173.714 63.1317 -140.163 -316.373 -90.4348 19.1847 -133.396 -262.964 GPRESSURE: 38240 -349.328 -188.774 139.879 -41.4862 -253.183 -140.568 30.6858 -133.25 -227.962 PRESSAVG: 38240 -83.3569 -75.4851 70.503 -75.7069 -137.787 -158.716 30.0962 -188.329 140.346 GPRESSAVG: 38240 -86.4553 -70.3563 69.8406 -66.5867 -138.164 -168.562 35.7954 -187.291 145.682 TIMING: 38240 CPU: 115.321, 0.00295534/step Wall: 115.321, 0.00295534/step, 0.379071 hours remaining, 204.933594 MB of memory in use. ENERGY: 38240 720.0409 2031.1259 1982.8125 109.4381 -205419.7652 17341.4465 118.6859 0.0000 34268.5384 -148847.6770 299.2757 -183116.2154 -148745.8855 299.6849 -310.9952 -276.8245 558999.1125 -26.9328 -26.3122 PRESSURE: 38280 -321.797 -154.821 -44.7151 -103.828 -183.739 -28.47 -118.185 -86.5739 -103.131 GPRESSURE: 38280 -353.88 -83.7761 41.4117 -104.536 -89.4468 -52.4053 -242.694 -80.351 -72.4208 PRESSAVG: 38280 -122.664 -136.815 31.6374 -85.6786 37.9689 -83.2787 -35.7026 -128.626 45.0871 GPRESSAVG: 38280 -120.063 -139.859 29.2991 -88.7284 41.9879 -70.2265 -39.6187 -131.143 38.6025 TIMING: 38280 CPU: 115.438, 0.00292202/step Wall: 115.438, 0.00292202/step, 0.374765 hours remaining, 204.933594 MB of memory in use. ENERGY: 38280 687.1870 2092.0889 1993.9878 119.7611 -205554.6267 17390.6227 114.5357 0.0000 34310.4003 -148846.0431 299.6413 -183156.4435 -148746.6014 299.2248 -202.8891 -171.9158 558373.0082 -13.2028 -13.1576 PRESSURE: 38320 -39.0028 102.872 -52.4829 156.206 31.1042 -108.504 -158.429 -122 180.87 GPRESSURE: 38320 22.1547 40.3314 -56.1002 151.571 129.626 -61.1945 -152.042 -143.199 131.23 PRESSAVG: 38320 16.6165 -51.1451 53.3694 1.69828 52.6515 -93.1496 -26.4383 -126.535 -89.5813 GPRESSAVG: 38320 7.59369 -61.367 57.0997 8.87928 50.0162 -87.321 -27.4477 -125.433 -78.1492 TIMING: 38320 CPU: 115.555, 0.00291764/step Wall: 115.555, 0.00291764/step, 0.374171 hours remaining, 204.933594 MB of memory in use. ENERGY: 38320 744.6615 2049.3042 1992.1721 122.2755 -206125.5595 17967.4465 115.6499 0.0000 34247.1928 -148886.8569 299.0893 -183134.0497 -148797.2259 299.3264 57.6570 94.3371 557284.3733 -6.7711 -6.8464 PRESSURE: 38360 0.626628 9.67901 263.397 30.6867 -0.112552 47.4255 164.6 76.5305 -237.811 GPRESSURE: 38360 -24.5879 52.6398 179.751 2.59779 71.8546 67.8106 181.929 120.172 -178.422 PRESSAVG: 38360 -110.128 -124.692 123.287 -88.663 -30.9662 -78.38 2.91917 -68.4038 67.3907 GPRESSAVG: 38360 -100.722 -117.822 120.13 -88.1713 -34.3552 -86.2275 12.1112 -70.9991 62.5744 TIMING: 38360 CPU: 115.67, 0.00288054/step Wall: 115.67, 0.00288054/step, 0.369382 hours remaining, 204.933594 MB of memory in use. ENERGY: 38360 739.5398 2041.7414 1987.1949 111.5432 -205946.2516 17866.8098 112.6146 0.0000 34244.1552 -148842.6528 299.0627 -183086.8080 -148748.5144 299.1751 -79.0990 -43.7185 557211.6050 -24.5678 -24.1675 PRESSURE: 38400 -199.907 -90.858 -71.8645 -99.5083 77.3839 -60.6229 -41.47 64.185 -113.439 GPRESSURE: 38400 -144.07 -152.293 -46.8635 -92.849 90.8702 -8.02949 36.448 -46.2362 -67.6041 PRESSAVG: 38400 -78.9344 21.0968 143.08 32.05 23.0372 -93.0609 116.822 -17.756 -4.66528 GPRESSAVG: 38400 -85.6047 23.2035 132.337 28.7427 26.2672 -108.518 117.061 -12.1569 -2.47698 TIMING: 38400 CPU: 115.785, 0.00288208/step Wall: 115.785, 0.00288208/step, 0.369547 hours remaining, 204.933594 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: 38400 690.6695 1993.3000 1998.6256 111.9434 -205474.4247 17501.6814 118.9461 0.0000 34195.4268 -148863.8319 298.6372 -183059.2587 -148758.3164 298.9156 -78.6540 -40.2679 557309.8120 -20.1875 -20.6048 PRESSURE: 38440 -43.1546 143.223 -56.8762 169.441 -225.542 -126.763 -7.78537 72.5666 -14.3645 GPRESSURE: 38440 38.7681 197.325 -51.3982 125.209 -228.644 -78.4789 -103.648 5.88535 9.20059 PRESSAVG: 38440 -56.6365 -70.6946 -145.646 -68.4148 -57.4189 -35.4886 -113.354 114.171 159.936 GPRESSAVG: 38440 -56.4429 -62.0608 -135.491 -66.228 -53.5312 -16.7795 -116.434 107.814 156.936 TIMING: 38440 CPU: 115.902, 0.00293091/step Wall: 115.902, 0.0029309/step, 0.375775 hours remaining, 204.933594 MB of memory in use. ENERGY: 38440 741.9580 2065.9743 1974.0436 109.1526 -205733.0345 17672.3307 126.7841 0.0000 34146.9221 -148895.8691 298.2136 -183042.7912 -148798.8326 299.7205 -94.3536 -60.2250 557074.5547 15.2934 15.6538 PRESSURE: 38480 176.166 100.516 -77.4171 137.595 -172.742 -38.415 -30.4033 171.209 37.2773 GPRESSURE: 38480 204.975 105.056 -32.4886 51.4155 -153.397 -67.4884 2.5595 147.609 88.2609 PRESSAVG: 38480 -40.8906 60.9019 -58.6873 85.8521 -97.859 -25.2722 -9.20777 191.623 142.674 GPRESSAVG: 38480 -38.7367 51.2265 -49.5984 79.6407 -105.605 -24.5514 -18.2487 193.822 148.539 TIMING: 38480 CPU: 116.02, 0.00294832/step Wall: 116.02, 0.00294832/step, 0.377975 hours remaining, 204.933594 MB of memory in use. ENERGY: 38480 711.7625 2099.9803 1954.0921 99.1310 -206043.0452 17832.9381 128.8580 0.0000 34330.6102 -148885.6731 299.8178 -183216.2832 -148789.1250 299.9703 13.5674 46.6129 555825.7416 1.3083 1.3993 PRESSURE: 38520 -177.798 -48.0463 55.1811 2.94739 13.364 107.697 80.6405 143.16 -205.74 GPRESSURE: 38520 -164.964 91.311 41.0402 -55.6105 65.1727 129.416 101.311 68.5678 -176.37 PRESSAVG: 38520 1.15355 -56.9917 -10.6239 -9.14021 -38.1311 -51.097 18.5687 79.794 25.5219 GPRESSAVG: 38520 3.77468 -52.0457 -15.7383 -6.0274 -29.6973 -48.88 27.582 83.1419 14.6119 TIMING: 38520 CPU: 116.136, 0.00288524/step Wall: 116.136, 0.00288524/step, 0.369856 hours remaining, 204.933594 MB of memory in use. ENERGY: 38520 682.6059 2001.0553 2000.1547 138.4047 -205740.1759 17606.0256 120.4985 0.0000 34276.6631 -148914.7683 299.3466 -183191.4314 -148821.6051 300.2253 -123.3915 -92.0538 557166.5697 -3.8185 -3.7702 PRESSURE: 38560 22.0774 34.9307 -59.1324 138.942 -117.925 96.2671 -112.6 -105.315 133.797 GPRESSURE: 38560 26.3759 119.722 -45.1946 47.9192 -84.2982 148.78 -69.1774 -129.531 192.958 PRESSAVG: 38560 -27.1098 43.9221 -117.693 123.315 -145.782 3.6327 -109.451 -82.994 126.302 GPRESSAVG: 38560 -30.3876 42.9003 -119.801 120.774 -151.811 0.332729 -112.368 -79.594 135.633 TIMING: 38560 CPU: 116.254, 0.00295436/step Wall: 116.254, 0.00295436/step, 0.378684 hours remaining, 204.933594 MB of memory in use. ENERGY: 38560 712.5207 2084.0993 1982.1528 98.7717 -205881.9839 17772.6080 109.3241 0.0000 34229.3064 -148893.2010 298.9330 -183122.5074 -148796.0669 299.2640 12.6498 45.0118 556696.9129 -15.5300 -15.5220 PRESSURE: 38600 1.54104 -77.2893 111.556 -11.89 -110.524 172.812 -3.34182 -133.8 -8.71518 GPRESSURE: 38600 25.1396 -44.7682 65.6231 11.0636 -154.829 92.5133 14.9225 -103.629 115.373 PRESSAVG: 38600 85.1627 36.6514 124.514 128.377 -36.441 187.703 24.2796 -77.4708 46.5061 GPRESSAVG: 38600 88.5211 36.0952 124.487 133.418 -36.9095 181.299 19.417 -73.9708 44.6315 TIMING: 38600 CPU: 116.371, 0.00292812/step Wall: 116.371, 0.00292812/step, 0.375287 hours remaining, 204.933594 MB of memory in use. ENERGY: 38600 694.7697 2065.5508 1986.4644 98.7181 -205897.3556 17669.2172 117.6444 0.0000 34388.5539 -148876.4371 300.3238 -183264.9910 -148776.1204 299.5550 -39.2329 -4.7721 556246.6960 31.7426 32.0810 PRESSURE: 38640 -134.601 31.5885 83.8297 22.4904 -82.3853 266.07 -6.57833 -16.9713 55.5838 GPRESSURE: 38640 -101.084 -70.0546 80.3966 -54.0122 -50.295 313.471 -27.4257 -101.362 74.0617 PRESSAVG: 38640 -50.5953 57.1328 33.5859 75.5561 76.6549 131.752 -81.058 -170.813 5.85429 GPRESSAVG: 38640 -50.7348 54.901 28.2261 64.9047 78.9545 134.358 -72.4875 -177.033 4.1366 TIMING: 38640 CPU: 116.487, 0.00290946/step Wall: 116.487, 0.00290946/step, 0.372863 hours remaining, 204.933594 MB of memory in use. ENERGY: 38640 715.9659 2050.6450 1981.9590 110.8433 -205919.1309 17752.9865 116.7877 0.0000 34280.2458 -148909.6978 299.3779 -183189.9435 -148818.3778 299.3160 -53.8008 -25.7724 555734.6457 10.6380 10.7854 PRESSURE: 38680 69.409 -43.6208 46.7046 -77.1435 -165.858 -75.2222 36.0099 -126.514 -143.919 GPRESSURE: 38680 92.7775 -76.2459 62.2288 -45.4356 -153.553 -44.299 100.126 -122.36 -77.3845 PRESSAVG: 38680 24.3866 73.8658 108.932 55.4059 -32.849 128.952 57.2096 -36.0196 14.4131 GPRESSAVG: 38680 23.5233 76.8804 115.071 62.1101 -38.3044 136.922 54.7657 -42.5184 20.8759 TIMING: 38680 CPU: 116.603, 0.00288806/step Wall: 116.603, 0.00288806/step, 0.370089 hours remaining, 204.933594 MB of memory in use. ENERGY: 38680 683.7107 2080.4482 1994.7149 106.3969 -205798.7610 17665.7945 107.3034 0.0000 34229.9296 -148930.4629 298.9385 -183160.3925 -148836.9449 299.2463 -80.1224 -46.0535 556063.7070 1.9835 2.0316 PRESSURE: 38720 -227.566 -13.735 -64.1071 10.7967 -78.3668 -99.7761 4.30575 -3.5356 -151.786 GPRESSURE: 38720 -190.897 -61.8165 -92.2989 38.7237 -36.872 -56.0631 83.1005 16.6235 -137.871 PRESSAVG: 38720 116.114 21.7746 28.1261 6.76866 47.4016 -123.094 60.6318 -90.578 -151.309 GPRESSAVG: 38720 114.839 16.1588 23.1688 16.8761 49.4083 -131.772 66.5309 -83.3364 -152.709 TIMING: 38720 CPU: 116.721, 0.0029442/step Wall: 116.721, 0.0029442/step, 0.37725 hours remaining, 204.933594 MB of memory in use. ENERGY: 38720 689.6446 2099.1475 2006.9627 101.4803 -205818.2417 17606.8394 110.1521 0.0000 34283.5820 -148920.4330 299.4070 -183204.0150 -148826.1021 300.1781 -152.5730 -121.8801 556679.8826 4.0688 3.8462 PRESSURE: 38760 104.424 -93.3738 -97.6312 -16.9076 189.413 -101.071 15.9891 85.9787 -277.69 GPRESSURE: 38760 72.9555 -37.925 25.3755 -16.7823 253.685 -31.0794 -54.2752 16.2073 -201.28 PRESSAVG: 38760 -37.641 51.0468 -180.585 104.994 28.5152 -78.6666 -81.0389 65.5812 -76.2013 GPRESSAVG: 38760 -39.7471 46.3889 -185.976 100.255 36.707 -73.6962 -87.1896 59.8658 -82.6047 TIMING: 38760 CPU: 116.838, 0.00293019/step Wall: 116.838, 0.00293019/step, 0.375423 hours remaining, 204.933594 MB of memory in use. ENERGY: 38760 671.2926 2015.7391 1993.2726 108.7081 -205983.7562 17850.7517 103.3426 0.0000 34313.0964 -148927.5532 299.6648 -183240.6496 -148835.0140 299.0923 5.3823 41.7868 556672.2073 -28.4424 -28.5483 PRESSURE: 38800 -230.066 -94.534 -143.923 26.6708 68.3581 -59.3809 -110.036 82.1254 114.246 GPRESSURE: 38800 -202.234 -76.8823 -122.318 41.6947 94.2658 -102.645 -56.2867 116.074 153.335 PRESSAVG: 38800 -35.5681 -68.6214 -160.858 36.7784 130.768 -144.478 -88.1829 30.5326 -25.3515 GPRESSAVG: 38800 -34.3732 -59.6638 -153.79 41.6104 123.035 -139.143 -84.2978 30.2822 -18.755 TIMING: 38800 CPU: 116.956, 0.00295218/step Wall: 116.956, 0.00295218/step, 0.378207 hours remaining, 204.933594 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: 38800 705.8005 2028.8233 2009.6641 101.5506 -205754.4700 17779.5760 110.4161 0.0000 34084.7184 -148933.9211 297.6703 -183018.6395 -148837.7424 299.4553 -15.8207 15.1222 558048.5115 23.2828 23.3023 PRESSURE: 38840 -202.504 -21.3003 138.436 95.244 -69.2884 149.182 191.098 109.685 -256.133 GPRESSURE: 38840 -176.131 67.2138 196.895 54.8376 -38.4655 119.209 153.158 107.052 -213.762 PRESSAVG: 38840 -127.783 -130.111 -0.209274 0.103248 28.3042 104.578 32.6551 159.545 46.2707 GPRESSAVG: 38840 -129.667 -128.171 1.01497 -8.68517 34.0336 100.851 25.9719 163.939 41.7122 TIMING: 38840 CPU: 117.073, 0.00291371/step Wall: 117.073, 0.00291371/step, 0.373246 hours remaining, 204.933594 MB of memory in use. ENERGY: 38840 719.1806 2047.2232 2003.7797 114.9036 -206078.6322 17604.6640 118.3064 0.0000 34476.8443 -148993.7305 301.0949 -183470.5747 -148905.2615 299.4171 -175.9751 -142.7860 557591.1374 -17.7362 -17.9737 PRESSURE: 38880 -228.758 146.725 13.2077 139.047 16.8434 34.1951 100.147 1.06408 -328.79 GPRESSURE: 38880 -170.788 169.38 85.0436 163.619 9.20937 1.99421 98.9113 45.6853 -269.321 PRESSAVG: 38880 -188.305 62.4746 21.0945 114.688 91.313 112.819 86.9935 53.9192 58.8367 GPRESSAVG: 38880 -181.754 63.5429 23.0259 131.472 89.635 108.497 90.1576 59.1199 54.8883 TIMING: 38880 CPU: 117.19, 0.00293924/step Wall: 117.19, 0.00293924/step, 0.376484 hours remaining, 204.933594 MB of memory in use. ENERGY: 38880 713.9888 1999.5283 1989.2721 118.5188 -205533.8704 17523.0305 110.2156 0.0000 34133.1207 -148946.1958 298.0930 -183079.3165 -148847.3992 298.8328 -180.2350 -143.6334 557852.7357 -12.7186 -12.4101 PRESSURE: 38920 60.7906 10.7926 -241.303 17.9525 -96.6559 -114.755 -225.315 -33.0612 -67.8463 GPRESSURE: 38920 77.8372 61.7188 -137.851 -41.2671 -73.2455 -15.86 -257.848 -113.891 0.672702 PRESSAVG: 38920 -8.77416 5.2093 -96.4571 -3.10255 91.6362 -39.259 -36.6436 -6.55007 -39.5226 GPRESSAVG: 38920 -8.18147 3.80166 -92.7713 -21.7375 91.075 -34.346 -38.4526 -11.1237 -39.9414 TIMING: 38920 CPU: 117.308, 0.00294024/step Wall: 117.308, 0.00294024/step, 0.37658 hours remaining, 204.933594 MB of memory in use. ENERGY: 38920 709.9794 2064.4762 1982.1383 113.3855 -205795.0536 17612.9194 106.1512 0.0000 34332.6374 -148873.3663 299.8355 -183206.0037 -148786.4729 298.7828 -34.5705 1.7548 556938.7484 14.4465 14.3174 PRESSURE: 38960 -145.863 -27.9606 54.8628 -41.5073 -9.70677 -255.489 -78.8617 -157.283 -305.577 GPRESSURE: 38960 -77.5035 113.161 102.35 -33.9159 2.47895 -227.082 -56.9892 -131.77 -272.615 PRESSAVG: 38960 -98.4633 -76.1782 50.1911 -62.5981 -94.6109 -153.322 -4.8874 -60.6263 40.7014 GPRESSAVG: 38960 -112.056 -75.4312 45.5472 -58.1623 -92.4248 -151.186 -5.3315 -70.7193 53.4578 TIMING: 38960 CPU: 117.425, 0.0029352/step Wall: 117.425, 0.0029352/step, 0.375901 hours remaining, 204.933594 MB of memory in use. ENERGY: 38960 718.9102 1989.7632 1998.1635 116.7924 -205527.2931 17477.4417 113.0064 0.0000 34201.1760 -148912.0396 298.6874 -183113.2156 -148816.6558 298.8963 -153.7155 -115.8798 557590.4300 -50.7909 -50.3411 PRESSURE: 39000 -74.8292 -96.8834 250.723 -113.274 34.0212 -91.7126 91.2324 -78.8348 -301.95 GPRESSURE: 39000 3.42243 -37.8651 195.5 -146.761 62.23 -65.2395 29.2439 -138.188 -309.013 PRESSAVG: 39000 -18.8637 -48.6572 182.283 -69.6736 137.974 -93.053 17.3017 -30.8175 -51.6627 GPRESSAVG: 39000 -11.8349 -49.8032 182.62 -67.6308 135.318 -104.115 13.0413 -19.374 -57.9018 TIMING: 39000 CPU: 117.545, 0.003008/step Wall: 117.545, 0.003008/step, 0.385191 hours remaining, 204.933594 MB of memory in use. ENERGY: 39000 674.4798 2010.0715 1984.2958 121.8245 -205905.3981 17701.2096 112.1582 0.0000 34330.0784 -148971.2802 299.8131 -183301.3586 -148886.1818 299.4434 -114.2525 -81.1201 556299.3589 22.4827 21.8606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 39040 326.696 8.15205 18.9163 -4.33746 118.717 36.7877 26.8101 -17.7915 227.835 GPRESSURE: 39040 385.267 -16.3167 -14.3528 121.071 133.438 57.3949 100.947 -29.297 260.072 PRESSAVG: 39040 115.331 -38.6009 113.008 -57.9835 -130.458 -5.20464 36.3614 -20.9488 -81.47 GPRESSAVG: 39040 118.756 -40.7246 104.788 -63.947 -128.772 -5.66588 45.8988 -23.995 -85.5817 TIMING: 39040 CPU: 117.852, 0.00765595/step Wall: 117.852, 0.00765595/step, 0.980302 hours remaining, 204.933594 MB of memory in use. ENERGY: 39040 713.4626 2033.1500 1995.1288 115.9382 -206426.7527 18134.1496 109.3347 0.0000 34375.6579 -148949.9310 300.2112 -183325.5888 -148851.1207 299.5136 224.4158 259.5922 555505.0407 -32.1992 -31.8658 PRESSURE: 39080 -20.7214 272.586 -177.471 231.76 -30.2364 110.446 -70.1658 11.4984 -234.902 GPRESSURE: 39080 44.6205 198.924 -113.236 213.536 54.8612 53.6064 -98.6539 41.428 -284.373 PRESSAVG: 39080 134.804 52.5347 -43.6084 26.4559 -13.6236 119.408 15.0393 45.5147 -19.613 GPRESSAVG: 39080 131.031 46.2934 -33.4311 25.7773 -13.4833 124.063 9.65596 39.2127 -15.4357 TIMING: 39080 CPU: 117.97, 0.00295288/step Wall: 117.97, 0.00295289/step, 0.378068 hours remaining, 204.933594 MB of memory in use. ENERGY: 39080 740.9667 1987.5669 1985.7163 116.7937 -206034.6376 17744.0833 112.4889 0.0000 34327.7188 -149019.3030 299.7925 -183347.0218 -148918.8398 299.5637 -95.2865 -61.6303 556765.8128 33.8557 34.0372 PRESSURE: 39120 201.758 -13.3504 -36.5714 -67.7573 -42.7297 27.109 111.226 -39.4828 74.7445 GPRESSURE: 39120 197.243 -139.194 -3.73393 51.7224 -6.18091 24.2307 122.208 -0.482797 142.815 PRESSAVG: 39120 36.4006 74.6688 -129.797 28.2558 -34.7784 112.447 -1.16056 6.33887 9.70498 GPRESSAVG: 39120 37.6579 70.0182 -129.853 43.3999 -32.3348 113.036 -7.17482 9.87817 7.09737 TIMING: 39120 CPU: 118.089, 0.00298245/step Wall: 118.089, 0.00298245/step, 0.38182 hours remaining, 204.933594 MB of memory in use. ENERGY: 39120 733.6282 2070.3993 1966.7009 102.3396 -206086.3167 17797.5937 115.5120 0.0000 34314.6785 -148985.4646 299.6786 -183300.1430 -148889.4155 299.2657 77.9242 111.2923 556994.2687 3.7757 4.1402 PRESSURE: 39160 -161.044 65.5768 -159.377 39.4728 105.584 -77.9888 -45.3469 -73.936 114.402 GPRESSURE: 39160 -112.749 98.9914 -124.731 8.40443 115.805 -107.621 -5.7451 -15.9705 168.166 PRESSAVG: 39160 -57.5262 22.7807 -107.717 -10.1355 32.7213 15.5581 24.024 -17.9311 -5.68874 GPRESSAVG: 39160 -57.9586 37.7908 -108 -25.6256 30.308 18.0233 27.3827 -16.2025 -1.71375 TIMING: 39160 CPU: 118.207, 0.00294091/step Wall: 118.207, 0.00294091/step, 0.376469 hours remaining, 204.933594 MB of memory in use. ENERGY: 39160 705.6666 2048.5655 2024.3290 120.4420 -205872.7710 17676.3406 118.9148 0.0000 34198.5740 -148979.9385 298.6647 -183178.5125 -148885.9068 299.5058 19.6473 57.0739 556455.6824 -10.1646 -9.7881 PRESSURE: 39200 8.60444 37.5405 -192.873 34.5674 -31.6445 -187.061 -121.236 -99.8877 325.355 GPRESSURE: 39200 13.0598 43.8436 -91.802 26.9848 -9.65423 -127.857 -122.353 -99.2104 398.732 PRESSAVG: 39200 -12.8539 56.2288 -161.5 35.6741 42.1812 -177.018 -67.6357 -123.946 72.1714 GPRESSAVG: 39200 -21.1692 48.8963 -161.407 32.1688 49.7069 -172.077 -67.6853 -121.103 71.7089 TIMING: 39200 CPU: 118.325, 0.00295047/step Wall: 118.325, 0.00295047/step, 0.37766 hours remaining, 204.933594 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: 39200 738.5107 2054.8255 1976.5834 125.4174 -205797.1454 17672.0726 121.2625 0.0000 34099.8203 -149008.6530 297.8022 -183108.4734 -148914.5990 298.8165 100.7718 134.0459 556709.9771 33.8329 33.4155 PRESSURE: 39240 199.569 55.9736 -10.3781 88.1908 -6.80563 -267.846 1.59113 -157.873 356.611 GPRESSURE: 39240 244.613 124.332 -59.8118 60.1158 33.9249 -229.185 71.4932 -160.301 361.855 PRESSAVG: 39240 77.3761 52.0402 -57.5831 67.691 -154.001 -122.255 -7.48732 -23.1239 160.873 GPRESSAVG: 39240 81.63 56.3354 -56.4047 76.7954 -160.574 -123.943 -10.1392 -30.857 162.185 TIMING: 39240 CPU: 118.442, 0.00292227/step Wall: 118.442, 0.00292226/step, 0.374017 hours remaining, 204.933594 MB of memory in use. ENERGY: 39240 740.5844 2105.8840 1999.8548 125.2620 -205922.0574 17740.3621 125.2731 0.0000 34108.2666 -148976.5703 297.8760 -183084.8369 -148891.0577 299.3199 183.1249 213.4640 555897.0857 28.0826 27.7468 PRESSURE: 39280 -234.872 -1.07859 111.88 64.9973 -275.721 -152.963 61.3524 -110.273 354.788 GPRESSURE: 39280 -172.809 -79.6501 134.477 108.154 -200.223 -117.344 139.818 -110.942 323.908 PRESSAVG: 39280 -191.649 -88.6151 110.631 -32.3871 -62.6404 -235.015 85.6583 -142.732 224.835 GPRESSAVG: 39280 -186.288 -90.6661 102.79 -36.5101 -61.3738 -239.976 93.4063 -138.297 219.122 TIMING: 39280 CPU: 118.56, 0.00295447/step Wall: 118.56, 0.00295447/step, 0.378106 hours remaining, 204.933594 MB of memory in use. ENERGY: 39280 680.2857 2025.5246 2001.4718 128.4233 -205814.1183 17712.2258 117.4621 0.0000 34264.1770 -148884.5480 299.2376 -183148.7249 -148791.1979 299.4031 -51.9348 -16.3748 556849.7829 -9.8181 -9.5133 PRESSURE: 39320 -130.036 -191.181 102.885 -153.162 -182.604 -210.823 59.6204 -219.972 -179.084 GPRESSURE: 39320 -83.8044 -159.484 75.7916 -87.7473 -163.297 -121.893 130.501 -288.982 -154.256 PRESSAVG: 39320 -58.6243 -83.8011 56.5589 -32.2606 -200.937 -110.671 -1.68222 -110.569 169.696 GPRESSAVG: 39320 -61.752 -86.0576 63.4031 -24.2132 -202.696 -115.595 -3.57676 -111.592 172.5 TIMING: 39320 CPU: 118.678, 0.00294953/step Wall: 118.678, 0.00294953/step, 0.377442 hours remaining, 204.933594 MB of memory in use. ENERGY: 39320 745.2443 2030.2079 1997.3827 115.4936 -205725.7018 17603.2102 118.7035 0.0000 34226.8816 -148888.5780 298.9119 -183115.4595 -148795.0942 298.1208 -163.9079 -133.7859 556776.2012 -29.9554 -30.6493 PRESSURE: 39360 -443.355 36.7306 -90.2861 47.9666 18.9358 16.1541 -136.94 -12.0455 10.2851 GPRESSURE: 39360 -400.685 31.607 -154.981 14.0918 56.0451 108.059 -89.1256 -46.5888 28.2212 PRESSAVG: 39360 -78.5598 -82.5429 59.0239 -59.2055 34.0049 -145.656 10.9037 -165.237 69.2926 GPRESSAVG: 39360 -74.3742 -79.2752 48.1736 -67.4648 32.5794 -139.578 11.7038 -167.303 65.9975 TIMING: 39360 CPU: 118.796, 0.00295635/step Wall: 118.796, 0.00295635/step, 0.378282 hours remaining, 204.933594 MB of memory in use. ENERGY: 39360 755.9339 2088.1578 1990.8735 120.4124 -205910.5965 17788.2448 125.9656 0.0000 34156.2694 -148884.7390 298.2952 -183041.0084 -148787.2267 299.9261 -138.0449 -105.4729 556667.8617 8.2459 8.0676 PRESSURE: 39400 136.729 -26.8562 -46.2045 -67.2145 357.844 190.064 -81.9857 123.405 -309.251 GPRESSURE: 39400 226.229 -47.5268 -104.672 -0.3903 326.265 205.844 -81.5641 90.8842 -275.435 PRESSAVG: 39400 -68.2228 -41.9081 75.0482 -59.7097 98.4919 82.0788 31.4051 33.8859 0.707125 GPRESSAVG: 39400 -68.3891 -52.3936 82.5654 -59.723 94.8323 73.8687 36.7633 40.0395 3.60425 TIMING: 39400 CPU: 118.913, 0.00291569/step Wall: 118.913, 0.00291569/step, 0.373046 hours remaining, 204.933594 MB of memory in use. ENERGY: 39400 729.1490 2062.2696 1985.6007 113.1004 -206083.6991 17818.9799 114.0899 0.0000 34388.0659 -148872.4439 300.3195 -183260.5097 -148775.7654 300.1862 61.7737 92.3529 556255.9147 10.3254 10.0158 PRESSURE: 39440 -95.2901 100.377 -3.76579 76.2304 265.096 -9.06008 1.03765 -97.9178 -78.8108 GPRESSURE: 39440 -88.5273 130.152 -62.5509 111.214 293.527 -43.0768 83.3796 -184.384 -8.23469 PRESSAVG: 39440 64.3171 -41.9313 58.0573 -70.3679 189.33 39.8488 44.7807 -43.8645 -186.223 GPRESSAVG: 39440 65.0731 -34.156 55.0465 -56.6271 197.023 41.0321 39.2935 -39.4061 -193.367 TIMING: 39440 CPU: 119.03, 0.00293255/step Wall: 119.03, 0.00293255/step, 0.375171 hours remaining, 204.933594 MB of memory in use. ENERGY: 39440 711.4266 2047.2667 1991.1077 119.2593 -206434.3846 18001.1290 113.8464 0.0000 34541.9280 -148908.4209 301.6632 -183450.3489 -148820.3842 300.9006 30.3317 65.5884 556384.9350 22.4748 22.9097 PRESSURE: 39480 353.494 97.4247 3.93923 42.8653 367.969 -9.87577 65.3116 -57.1758 51.1464 GPRESSURE: 39480 421.797 118.193 24.8863 45.7169 327.734 -59.3173 71.2899 -65.6945 140.373 PRESSAVG: 39480 -26.4312 47.6623 -62.7095 9.57786 101.931 -5.2863 -33.1257 -63.458 -169.981 GPRESSAVG: 39480 -32.4889 47.7106 -63.2252 5.80474 109.196 -0.265029 -33.5235 -63.0851 -169.87 TIMING: 39480 CPU: 119.147, 0.00292279/step Wall: 119.147, 0.00292279/step, 0.37389 hours remaining, 204.933594 MB of memory in use. ENERGY: 39480 747.5231 2032.5638 2007.8608 117.1620 -206657.6370 18404.0088 116.4120 0.0000 34261.4283 -148970.6784 299.2136 -183232.1066 -148877.4699 300.3604 257.5363 296.6344 556167.1119 -31.4935 -31.0542 PRESSURE: 39520 192.986 230.967 13.1821 107.95 130.539 -130.528 97.3374 -84.8977 214.649 GPRESSURE: 39520 195.689 233.172 -13.2523 81.1088 170.578 -122.541 122.748 -38.2948 273.844 PRESSAVG: 39520 11.0681 92.6069 26.5563 5.08483 103.483 -65.5066 109.181 -82.1392 -31.3616 GPRESSAVG: 39520 13.8648 101.223 24.3431 -5.04404 97.3347 -71.0653 105.28 -87.5126 -28.7987 TIMING: 39520 CPU: 119.263, 0.0028931/step Wall: 119.263, 0.0028931/step, 0.37006 hours remaining, 204.933594 MB of memory in use. ENERGY: 39520 719.8054 2045.4595 1972.8064 120.2368 -206390.5890 18029.1872 116.0966 0.0000 34325.6499 -149061.3473 299.7744 -183386.9972 -148966.4005 299.7448 179.3915 213.3700 555613.6525 27.7299 27.4670 PRESSURE: 39560 -90.8638 215.834 161.833 122.586 61.0924 -226.104 210.636 -25.5256 -100.538 GPRESSURE: 39560 -75.5111 167.318 133.375 136.321 139.028 -192.492 166.782 -26.8465 -80.6681 PRESSAVG: 39560 65.4894 158.031 -20.0005 41.6183 -68.2686 -138.645 57.8312 -0.961478 -59.1721 GPRESSAVG: 39560 67.0893 150.498 -16.4814 52.0583 -68.9331 -134.599 66.4667 3.67722 -60.5256 TIMING: 39560 CPU: 119.38, 0.00292202/step Wall: 119.38, 0.00292202/step, 0.373727 hours remaining, 204.933594 MB of memory in use. ENERGY: 39560 734.9890 2078.1431 1982.3331 120.1490 -206333.5497 17933.0025 126.2822 0.0000 34307.4756 -149051.1750 299.6157 -183358.6507 -148957.7111 299.2617 -43.4365 -5.7171 556258.7580 -20.6504 -20.7898 PRESSURE: 39600 460.472 30.1937 -84.1309 -36.8716 403.533 -134.247 -71.9653 97.8713 393.118 GPRESSURE: 39600 428.366 100.115 -63.8362 -93.6401 480.401 -81.8391 -75.3782 40.6838 460.902 PRESSAVG: 39600 -75.5645 107.326 -23.4023 31.1301 80.6584 -150.431 -9.9447 90.1921 7.46186 GPRESSAVG: 39600 -77.8368 117.62 -26.8828 20.1707 75.2289 -146.609 -10.0272 78.3525 14.7923 TIMING: 39600 CPU: 119.498, 0.00295284/step Wall: 119.498, 0.00295284/step, 0.377635 hours remaining, 204.933594 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: 39600 690.4853 2056.4486 2005.7696 123.3499 -206551.1737 18158.8675 120.9119 0.0000 34376.0411 -149019.2998 300.2145 -183395.3409 -148927.5428 299.0243 419.0408 456.5563 555411.1675 4.1852 4.0615 PRESSURE: 39640 -87.8098 54.3007 23.7281 26.7065 -198.141 63.6567 30.0854 214.74 -59.6557 GPRESSURE: 39640 -39.725 13.9479 62.4944 37.9942 -127.834 71.2637 -78.4555 224.633 -84.931 PRESSAVG: 39640 40.0072 93.6888 -9.83653 49.3349 -43.6101 -31.5706 -6.10196 155.046 -82.2078 GPRESSAVG: 39640 42.7447 80.031 -4.77644 63.5872 -43.4993 -27.2029 -8.96488 159.109 -83.8463 TIMING: 39640 CPU: 119.614, 0.00290407/step Wall: 119.614, 0.00290407/step, 0.371366 hours remaining, 204.933594 MB of memory in use. ENERGY: 39640 750.2565 2056.8192 2004.3522 110.9013 -205766.6209 17575.7501 124.0272 0.0000 34163.0657 -148981.4486 298.3546 -183144.5144 -148890.7421 299.4219 -115.2023 -84.1632 556766.6392 -28.6036 -28.2003 PRESSURE: 39680 100.223 -131.151 -10.6464 -144.177 -31.4823 63.2126 -82.3099 63.2832 -188.455 GPRESSURE: 39680 73.3299 -112.459 14.0956 -152.834 4.86601 61.7294 -54.472 66.2705 -97.2446 PRESSAVG: 39680 1.58424 30.6585 -11.0351 6.21762 -25.9248 -12.0246 -26.6728 61.6499 -26.3698 GPRESSAVG: 39680 5.65282 34.6837 -7.01965 -0.291801 -26.4551 -13.0008 -29.1795 60.7155 -29.0103 TIMING: 39680 CPU: 119.732, 0.00296175/step Wall: 119.732, 0.00296175/step, 0.37871 hours remaining, 204.933594 MB of memory in use. ENERGY: 39680 730.1965 2062.1088 1993.7442 120.9692 -205996.7637 17640.9064 113.0487 0.0000 34503.5413 -148832.2486 301.3280 -183335.7899 -148734.6212 300.0417 -39.9045 -6.3496 557147.4947 -16.9035 -16.6042 PRESSURE: 39720 26.8377 62.2774 17.4692 69.5396 91.5654 40.4638 -207.397 24.165 114.011 GPRESSURE: 39720 33.3035 59.2869 103.043 56.2 161.974 -14.4057 -224.472 41.232 138.22 PRESSAVG: 39720 -81.9834 -84.4036 65.5772 -93.8136 59.215 87.5543 -105.591 67.9058 -35.4794 GPRESSAVG: 39720 -84.5614 -89.7195 59.0486 -102.594 60.1094 85.6019 -107.534 70.6629 -34.2503 TIMING: 39720 CPU: 119.849, 0.00292303/step Wall: 119.849, 0.00292303/step, 0.373725 hours remaining, 204.933594 MB of memory in use. ENERGY: 39720 731.1103 2088.6011 1976.7990 106.4895 -206138.5177 17862.6322 120.3954 0.0000 34433.4508 -148819.0394 300.7159 -183252.4902 -148723.4422 301.0780 77.4715 111.1658 557282.3322 -19.4159 -19.5674 PRESSURE: 39760 30.9066 31.6251 239.825 52.1125 300.376 60.6292 65.1502 54.7538 -19.3424 GPRESSURE: 39760 63.7386 95.2991 174.587 20.2632 307.799 41.5159 142.675 32.3772 30.1648 PRESSAVG: 39760 -50.6503 -89.5761 63.2154 -64.1736 113.424 -34.7762 -159.206 -41.8684 -159.057 GPRESSAVG: 39760 -51.3997 -91.3518 68.4726 -50.4665 110.845 -39.0259 -161.497 -43.96 -156.832 TIMING: 39760 CPU: 119.966, 0.00292993/step Wall: 119.966, 0.00292993/step, 0.374575 hours remaining, 204.933594 MB of memory in use. ENERGY: 39760 716.3005 2066.7571 1997.4667 125.7984 -206145.8226 17998.5043 124.9155 0.0000 34306.0688 -148810.0113 299.6034 -183116.0801 -148710.8118 300.4433 103.9799 133.9007 556722.8290 -32.0945 -32.4623 PRESSURE: 39800 -195.949 -28.8658 195.407 7.37184 285.674 97.6762 170.761 132.371 -100.92 GPRESSURE: 39800 -103.903 4.59098 250.785 10.0015 310.693 151.316 115.034 183.981 -103.349 PRESSAVG: 39800 -87.9331 -42.9563 106.756 -24.6743 167.744 32.8024 9.47406 46.9091 -16.7722 GPRESSAVG: 39800 -90.595 -35.5039 104.159 -22.8024 172.37 28.7646 12.0374 45.8747 -16.7493 TIMING: 39800 CPU: 120.082, 0.0028969/step Wall: 120.082, 0.0028969/step, 0.37032 hours remaining, 204.933594 MB of memory in use. ENERGY: 39800 766.3199 2044.2176 1985.9937 122.1773 -206558.3239 18034.1961 126.6716 0.0000 34652.6263 -148826.1215 302.6300 -183478.7478 -148727.4011 301.1220 -3.7315 34.4804 557081.1010 21.0131 21.6751 PRESSURE: 39840 -228.984 -22.2074 -122.363 30.0417 -217.235 -33.2202 -3.79751 32.3263 -281.528 GPRESSURE: 39840 -207.106 -109.011 -182.601 108.335 -188.881 36.3465 72.806 20.0807 -227.561 PRESSAVG: 39840 -110.146 -49.6452 -27.2705 0.5439 152.89 17.443 20.9462 66.315 -49.5609 GPRESSAVG: 39840 -110.222 -44.9962 -35.1368 -9.57955 155.761 17.8855 29.3397 69.9483 -52.0872 TIMING: 39840 CPU: 120.2, 0.00293825/step Wall: 120.2, 0.00293825/step, 0.375574 hours remaining, 204.933594 MB of memory in use. ENERGY: 39840 767.1579 2071.4698 1989.4498 116.6227 -205930.8924 17556.3667 115.9395 0.0000 34473.1361 -148840.7499 301.0625 -183313.8860 -148746.3965 302.0559 -242.5823 -207.8492 558089.4846 -2.2725 -2.1829 PRESSURE: 39880 -45.2425 -61.403 -158.16 -10.9479 -141.427 -96.695 40.94 -2.21013 288.19 GPRESSURE: 39880 24.4564 -77.7314 -169.547 -41.8638 -96.8512 -77.5236 -18.5537 -0.0182061 271.303 PRESSAVG: 39880 15.6874 -127.113 -128.907 -80.0073 58.471 -99.4039 35.8446 -16.5741 -5.97406 GPRESSAVG: 39880 17.421 -128.486 -127.384 -78.1411 54.8599 -94.4134 23.6907 -11.7087 -5.15881 TIMING: 39880 CPU: 120.318, 0.00294942/step Wall: 120.318, 0.00294943/step, 0.376969 hours remaining, 204.933594 MB of memory in use. ENERGY: 39880 750.3022 2118.1412 1995.8202 113.2194 -206202.8162 17922.9806 110.5592 0.0000 34285.5038 -148906.2895 299.4238 -183191.7933 -148805.9802 299.5568 33.8402 66.3029 557259.4327 22.7281 22.3740 PRESSURE: 39920 -248.198 -207.269 -201.109 -176.985 -28.0557 -147.47 0.977225 -138.536 171.303 GPRESSURE: 39920 -246.072 -234.899 -225.18 -127.34 9.40872 -58.0389 -46.6224 -205.061 231.435 PRESSAVG: 39920 -93.2462 17.5302 -241.761 59.7097 -32.126 -38.545 -33.4613 -3.1053 144.932 GPRESSAVG: 39920 -85.4826 5.11876 -238.86 62.5688 -35.1661 -44.141 -28.2749 -8.63205 139.33 TIMING: 39920 CPU: 120.435, 0.00292972/step Wall: 120.435, 0.00292972/step, 0.374418 hours remaining, 204.933594 MB of memory in use. ENERGY: 39920 749.5256 2036.2640 1979.7298 112.9689 -205979.4901 17747.3144 122.1926 0.0000 34278.8312 -148952.6637 299.3656 -183231.4949 -148865.2953 300.1789 -34.9834 -1.7430 557263.2300 6.5199 6.2272 PRESSURE: 39960 75.685 -94.7393 -49.3728 -112.43 -153.906 -128.13 56.4016 -164.191 38.7536 GPRESSURE: 39960 104.258 -56.2201 -74.5476 -162.602 -128.895 -145.425 154.066 -157.777 89.9937 PRESSAVG: 39960 -77.6241 -56.7092 -179.29 -52.5375 -16.062 -88.3731 -33.3647 -94.2348 116.652 GPRESSAVG: 39960 -81.4425 -51.3009 -178.461 -49.2385 -9.84462 -84.529 -35.572 -101.359 113.77 TIMING: 39960 CPU: 120.552, 0.00292675/step Wall: 120.552, 0.00292675/step, 0.374006 hours remaining, 204.933594 MB of memory in use. ENERGY: 39960 752.5463 2042.6162 1996.2723 113.0693 -206081.6318 17846.3712 118.5721 0.0000 34249.5882 -148962.5964 299.1102 -183212.1846 -148866.1952 299.2930 -13.1557 21.7855 557015.3025 7.6554 7.4942 PRESSURE: 40000 -228.309 85.4007 -49.5128 84.05 -66.7208 37.7958 57.9779 -51.7554 -287.981 GPRESSURE: 40000 -203.862 3.04995 -51.435 44.8204 -20.0785 -38.9081 86.1703 33.0214 -262.486 PRESSAVG: 40000 -8.31239 -154.365 -14.4184 -170.613 91.0403 -99.418 94.7905 -179.885 114.71 GPRESSAVG: 40000 -8.02164 -153.602 -10.0051 -176.679 80.0245 -97.0635 101.488 -173.439 125.729 TIMING: 40000 CPU: 120.67, 0.00295954/step Wall: 120.67, 0.00295954/step, 0.378163 hours remaining, 204.933594 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: 40000 765.2083 2011.7522 2014.3288 109.2783 -205858.5440 17548.1515 111.6847 0.0000 34330.1025 -148968.0378 299.8133 -183298.1402 -148867.5130 299.3478 -194.3371 -162.1422 557943.2682 65.8125 65.9108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40040 -54.3972 -95.9347 23.3937 -91.6995 -93.6102 -57.1738 93.3836 -125 -221.13 GPRESSURE: 40040 17.6677 -130.721 66.5999 -38.5618 -99.5791 -15.3973 57.7549 -96.7039 -180.72 PRESSAVG: 40040 -53.6421 36.2144 -8.65292 32.7663 -38.0441 12.6946 78.9279 -60.4401 -143.94 GPRESSAVG: 40040 -56.1255 37.9607 -9.05213 31.1299 -27.2868 8.91785 82.9085 -57.6111 -152.332 TIMING: 40040 CPU: 120.805, 0.00336676/step Wall: 120.805, 0.00336676/step, 0.430159 hours remaining, 204.992188 MB of memory in use. ENERGY: 40040 715.3224 2049.1985 1982.7930 117.9760 -205734.3109 17636.3238 120.3563 0.0000 34153.9910 -148958.3498 298.2753 -183112.3408 -148861.7800 299.4679 -123.0460 -87.5437 557653.4304 -78.5419 -78.5816 PRESSURE: 40080 179.924 -73.9939 11.3831 -52.0416 167.672 98.5381 -5.12291 -23.0443 -9.654 GPRESSURE: 40080 173.594 -128.784 94.7654 11.6553 220.331 205.622 -81.8712 -66.8314 39.5842 PRESSAVG: 40080 213.842 -73.345 -8.19381 -54.9074 87.6688 55.8357 19.86 -37.7288 -126.366 GPRESSAVG: 40080 214.631 -73.9545 -3.48406 -52.6707 82.6057 59.2287 16.9256 -40.0774 -121.3 TIMING: 40080 CPU: 120.921, 0.00290446/step Wall: 120.921, 0.00290446/step, 0.37106 hours remaining, 204.992188 MB of memory in use. ENERGY: 40080 743.6065 2028.5205 1972.4930 111.2345 -206367.1060 18069.3711 120.6991 0.0000 34369.0414 -148952.1398 300.1534 -183321.1813 -148853.9978 299.4811 112.6473 144.5029 556883.4934 58.3816 58.6453 PRESSURE: 40120 208.197 -224 -267.766 -215.43 31.4694 -25.7624 -331.092 -80.8136 2.85066 GPRESSURE: 40120 219.571 -162.671 -293.06 -147.638 127.506 -55.1899 -344.366 -57.1193 5.54613 PRESSAVG: 40120 31.2016 -96.91 -122.785 -75.304 57.1937 20.627 -154.031 -80.6945 -149.001 GPRESSAVG: 40120 23.3313 -101.104 -123.218 -78.5739 61.1516 16.3882 -160.499 -76.4283 -145.464 TIMING: 40120 CPU: 121.037, 0.00288671/step Wall: 121.037, 0.00288671/step, 0.368761 hours remaining, 204.992188 MB of memory in use. ENERGY: 40120 738.0767 2022.4160 1971.5173 119.9309 -206409.9133 18041.7065 110.2343 0.0000 34350.5349 -149055.4967 299.9918 -183406.0316 -148959.3442 299.6206 80.8390 117.5410 556755.3751 -20.2020 -20.3272 PRESSURE: 40160 235.001 36.6993 239.952 7.77991 564.556 73.2547 43.1418 -10.3614 129.225 GPRESSURE: 40160 292.213 -88.1294 209.087 -30.0815 597.697 17.943 128.608 2.63978 149.706 PRESSAVG: 40160 64.3448 -4.31562 -22.4074 -19.8594 134.823 60.5881 -156.58 10.9981 -35.6288 GPRESSAVG: 40160 73.8635 11.1515 -34.1714 -25.871 131.737 46.3618 -153.676 13.9539 -42.5174 TIMING: 40160 CPU: 121.153, 0.00290555/step Wall: 121.153, 0.00290555/step, 0.371136 hours remaining, 204.992188 MB of memory in use. ENERGY: 40160 696.0264 2070.8157 1987.7336 107.9188 -206726.8391 18291.1570 123.8825 0.0000 34440.2062 -149009.0989 300.7749 -183449.3051 -148904.5316 299.6105 309.5940 346.5387 556123.0423 54.5131 54.3612 PRESSURE: 40200 -9.71182 -31.5378 101.953 -86.3604 -16.5694 158.786 -81.8383 -9.20875 54.7197 GPRESSURE: 40200 23.9552 -15.3568 161.3 -57.2379 -2.0222 154.425 -158.891 25.8641 103.066 PRESSAVG: 40200 -35.1363 -77.7232 137.735 -116.258 125.825 157.149 -65.5361 21.8354 -108.668 GPRESSAVG: 40200 -32.5494 -84.3941 149.159 -114.153 124.277 174.384 -64.4985 13.006 -110.619 TIMING: 40200 CPU: 121.27, 0.00293628/step Wall: 121.27, 0.00293628/step, 0.375028 hours remaining, 204.992188 MB of memory in use. ENERGY: 40200 719.5170 2022.3189 1982.0533 122.9257 -206071.0080 17784.0816 126.6866 0.0000 34317.8513 -148995.5736 299.7063 -183313.4249 -148898.1997 299.0952 9.4795 41.6665 556681.4753 -5.9931 -6.2970 PRESSURE: 40240 -161.04 -44.4175 -7.79518 -94.5901 -256.13 158.262 -85.2898 -28.4837 -144.392 GPRESSURE: 40240 -139.764 2.67948 13.703 -61.789 -217.092 106.67 -83.6258 17.3999 -113.362 PRESSAVG: 40240 -74.0275 61.9819 17.522 9.3824 -11.5642 253.141 -128.442 80.7224 20.3869 GPRESSAVG: 40240 -78.68 63.6776 13.5243 13.4223 -10.7429 248.563 -130.954 85.0675 24.716 TIMING: 40240 CPU: 121.388, 0.00293335/step Wall: 121.388, 0.00293335/step, 0.374621 hours remaining, 204.992188 MB of memory in use. ENERGY: 40240 747.9389 2026.6135 2012.1792 111.9406 -205901.7672 17689.2156 127.9230 0.0000 34273.3048 -148912.6517 299.3173 -183185.9565 -148810.7995 299.4437 -187.1875 -156.7395 558014.3845 -21.7349 -21.5690 PRESSURE: 40280 17.0339 47.2936 -62.4594 -3.1606 269.183 244.486 -82.0235 143.675 -119.362 GPRESSURE: 40280 44.7906 47.0982 37.8612 -11.3382 241.832 226.319 -141.208 138.098 -19.1636 PRESSAVG: 40280 -42.1806 5.06004 -22.8 -51.4048 -18.5004 194.236 -75.5342 43.2394 -104.853 GPRESSAVG: 40280 -45.0667 -8.04211 -17.9675 -51.0482 -20.2928 198.071 -71.4933 40.8755 -99.5365 TIMING: 40280 CPU: 121.504, 0.00291616/step Wall: 121.504, 0.00291615/step, 0.372393 hours remaining, 204.992188 MB of memory in use. ENERGY: 40280 735.3654 2058.7406 1983.7708 128.8904 -206210.2929 17909.1570 121.7082 0.0000 34413.3888 -148859.2716 300.5407 -183272.6604 -148757.0207 299.7289 55.6185 89.1531 557479.7701 -55.1778 -54.9653 LDB: ============= START OF LOAD BALANCING ============== 124.915 LDB: ============== END OF LOAD BALANCING =============== 124.915 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 124.916 PRESSURE: 40320 282.608 123.687 14.4374 128.369 145.197 -134.162 9.92064 -75.521 97.3498 GPRESSURE: 40320 309.832 119.522 15.2373 112.504 186.375 -145.319 -29.455 -35.8521 132.993 PRESSAVG: 40320 22.224 118.232 14.3395 91.5937 175.134 -25.8139 10.1619 -52.0114 -69.6122 GPRESSAVG: 40320 20.92 119.557 6.94148 97.0357 180.721 -20.0283 5.90746 -57.6224 -73.1284 TIMING: 40320 CPU: 121.623, 0.00297406/step Wall: 121.623, 0.00297407/step, 0.379755 hours remaining, 203.394531 MB of memory in use. ENERGY: 40320 729.4376 2124.9311 2003.3850 109.3178 -206446.8649 18150.5113 111.1078 0.0000 34374.6574 -148843.5170 300.2024 -183218.1743 -148745.1715 299.7677 175.0517 209.7332 556482.9465 42.5820 42.8374 PRESSURE: 40360 -145.688 -131.577 119.69 -51.0679 17.1201 31.9192 125.11 214.693 -26.1971 GPRESSURE: 40360 -167.155 -166.285 119.116 -0.735613 72.5594 -1.03181 159.076 302.664 37.9224 PRESSAVG: 40360 -21.3583 44.3046 15.6111 91.5384 100.78 -81.5679 8.96217 64.6229 -55.4955 GPRESSAVG: 40360 -19.8129 56.6548 14.8144 80.2416 102.317 -84.127 5.70572 75.1287 -56.9507 TIMING: 40360 CPU: 121.74, 0.00290774/step Wall: 121.74, 0.00290774/step, 0.371254 hours remaining, 203.394531 MB of memory in use. ENERGY: 40360 731.8400 2075.8214 2012.5619 118.3546 -205961.6342 17743.4542 115.0925 0.0000 34350.0753 -148814.4343 299.9878 -183164.5096 -148723.8525 300.3125 -51.5883 -18.8910 556821.9432 7.9753 8.5178 LDB: ============= START OF LOAD BALANCING ============== 125.209 LDB: Largest compute 4820 load 0.028295 is 24.2% of average load 0.116867 LDB: Average compute 0.001710 is 1.5% of average load 0.116867 LDB: TIME 125.212 LOAD: AVG 0.116867 MAX 0.15991 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.395 MB LDB: TIME 125.212 LOAD: AVG 0.116867 MAX 0.15991 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.398 MB LDB: TIME 125.212 LOAD: AVG 0.116867 MAX 0.15991 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 125.214 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 125.218 PRESSURE: 40400 -1.84074 -22.5403 -29.1978 101.523 304.062 -146.162 25.5191 -51.4139 30.81 GPRESSURE: 40400 47.0791 37.4533 -55.2592 93.0812 364.173 -196.443 48.4764 -81.2577 25.2092 PRESSAVG: 40400 -30.2018 -21.5784 77.9709 90.0181 84.3923 -41.2701 107.596 85.5374 -53.6154 GPRESSAVG: 40400 -28.0275 -27.3071 73.9022 96.3943 78.9923 -36.3613 111.898 76.2338 -50.7735 TIMING: 40400 CPU: 121.867, 0.00318418/step Wall: 121.867, 0.00318418/step, 0.406514 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40400 747.4463 2088.6040 1983.5531 111.3177 -206069.1766 17891.7366 117.9314 0.0000 34293.5289 -148835.0586 299.4939 -183128.5875 -148742.6414 300.9768 111.0103 145.4872 556266.0717 0.1917 0.0638 PRESSURE: 40440 20.0104 -72.3235 -54.7896 -3.29598 -85.0674 -167.857 80.9514 -85.9664 142.524 GPRESSURE: 40440 40.1043 -35.3983 3.35234 -3.50262 -76.4847 -262.746 45.1559 -56.8957 229.84 PRESSAVG: 40440 -86.5152 -76.5099 -109.884 22.1024 14.5125 -160.646 6.8938 -67.7618 59.7775 GPRESSAVG: 40440 -90.4847 -77.6484 -102.276 27.7747 16.1817 -174.67 4.50162 -56.287 62.9186 TIMING: 40440 CPU: 121.985, 0.00294029/step Wall: 121.985, 0.00294029/step, 0.375345 hours remaining, 202.496094 MB of memory in use. ENERGY: 40440 743.4830 2063.3240 1983.7368 98.1886 -206071.0375 17936.4541 122.5275 0.0000 34248.3249 -148874.9986 299.0991 -183123.3235 -148775.8772 299.4844 25.8224 64.4865 556561.2824 -4.0751 -3.7948 PRESSURE: 40480 86.8539 -97.2101 122.134 -111.743 143.393 -26.8436 256.35 59.8473 -242.827 GPRESSURE: 40480 144.894 -101.077 56.1755 -100.379 135.452 -130.077 314.046 84.2018 -186.661 PRESSAVG: 40480 18.9955 -24.9748 25.2743 5.49782 -18.3804 -244.127 156.243 -137.939 -96.6197 GPRESSAVG: 40480 23.6171 -25.5154 21.5885 -0.589622 -21.6931 -244.575 157.849 -143.913 -99.3915 TIMING: 40480 CPU: 122.102, 0.0029285/step Wall: 122.102, 0.0029285/step, 0.373807 hours remaining, 202.496094 MB of memory in use. ENERGY: 40480 763.4916 2072.3775 1985.9632 121.3816 -206403.2106 17998.8937 109.5690 0.0000 34383.8623 -148967.6716 300.2828 -183351.5339 -148868.6986 299.6355 -4.1935 31.2285 556419.7881 -32.0015 -32.4892 PRESSURE: 40520 -78.9602 -148.571 -126.858 -210.426 88.3906 78.8597 -32.8625 102.349 -297.851 GPRESSURE: 40520 -8.73082 -44.6874 -52.5112 -269.479 29.7228 120.64 -5.94277 137.973 -210.045 PRESSAVG: 40520 7.26883 40.5994 -24.1054 0.482548 66.3943 25.9105 96.5269 86.7396 -78.0784 GPRESSAVG: 40520 -1.22762 38.8523 -15.0489 -2.83923 74.4537 28.8214 94.4622 89.7484 -76.1591 TIMING: 40520 CPU: 122.219, 0.00292721/step Wall: 122.219, 0.00292721/step, 0.373609 hours remaining, 202.496094 MB of memory in use. ENERGY: 40520 752.5490 2051.7954 1960.0833 120.5467 -206060.1741 17756.3182 109.6771 0.0000 34250.7310 -149058.4734 299.1202 -183309.2044 -148962.6885 299.4468 -96.1402 -63.0176 556682.5989 -1.4717 -0.9777 PRESSURE: 40560 -9.4709 205.198 230.009 119.695 -21.7786 83.5364 233.01 87.6986 -373.816 GPRESSURE: 40560 71.0332 208.294 134.612 69.0968 -20.9632 100.583 210.923 -3.21568 -360.985 PRESSAVG: 40560 11.6419 -28.8501 38.1542 -96.5486 99.7535 25.2332 79.5194 35.1955 -83.6106 GPRESSAVG: 40560 18.1351 -23.9536 29.3141 -92.7324 96.2906 28.2921 85.0291 36.0092 -86.4612 TIMING: 40560 CPU: 122.335, 0.00291056/step Wall: 122.335, 0.00291056/step, 0.371452 hours remaining, 202.496094 MB of memory in use. ENERGY: 40560 707.6994 2045.3172 1970.6541 105.9708 -205989.1986 17665.5320 105.2674 0.0000 34274.3399 -149114.4177 299.3263 -183388.7577 -149015.9826 299.1710 -135.0220 -103.6383 556711.0837 9.2616 9.3215 PRESSURE: 40600 76.8453 54.605 -26.2697 -86.2363 -146.771 49.9416 -16.8443 -43.9295 -66.3881 GPRESSURE: 40600 120.961 95.8729 76.059 -154.016 -142.302 144.178 -53.8145 -95.4551 -24.1118 PRESSAVG: 40600 42.0718 76.3835 -75.8969 -44.8714 -98.5732 45.8763 -83.2879 -12.3923 29.9991 GPRESSAVG: 40600 42.486 73.5281 -70.5891 -36.1445 -99.6173 46.4057 -84.4443 -15.7433 31.0264 TIMING: 40600 CPU: 122.451, 0.00290182/step Wall: 122.451, 0.00290182/step, 0.370305 hours remaining, 202.496094 MB of memory in use. ENERGY: 40600 735.7877 2031.6200 1997.0104 109.0082 -206385.9657 17924.8388 113.7116 0.0000 34344.9441 -149129.0450 299.9429 -183473.9891 -149030.3497 298.7980 -45.4381 -15.1508 555851.6229 -8.8341 -8.7016 PRESSURE: 40640 145.208 52.9415 39.8102 -73.7311 -28.5975 145.808 17.5267 17.332 -104.066 GPRESSURE: 40640 160.267 71.4933 -82.9334 -2.22702 -58.286 73.7991 71.255 50.2944 2.80259 PRESSAVG: 40640 -1.58553 25.4161 -54.2309 -105.425 -88.8444 112.028 -56.7481 -15.8973 -122.607 GPRESSAVG: 40640 -1.41251 26.9128 -53.3932 -116.315 -91.1311 103.364 -68.3928 -12.163 -122.442 TIMING: 40640 CPU: 122.569, 0.00293353/step Wall: 122.569, 0.00293353/step, 0.374319 hours remaining, 202.496094 MB of memory in use. ENERGY: 40640 696.8807 2070.1712 1990.0216 110.1253 -206396.8227 17898.6796 126.4448 0.0000 34323.1425 -149181.3571 299.7525 -183504.4995 -149076.4620 299.1971 4.1816 34.9279 556955.7955 -71.0122 -71.6620 PRESSURE: 40680 -106.205 104.824 -9.36156 58.342 21.623 78.7635 3.12288 -0.64646 303.817 GPRESSURE: 40680 -93.2398 34.2439 -13.7402 111.869 48.1485 88.3414 -26.2996 -20.8896 369.35 PRESSAVG: 40680 6.32998 41.3615 47.2568 -47.017 -69.8236 79.977 28.4835 -19.9031 111.171 GPRESSAVG: 40680 10.0751 36.3305 46.9926 -44.8981 -70.7066 89.6912 33.7175 -29.8441 110.049 TIMING: 40680 CPU: 122.687, 0.0029465/step Wall: 122.687, 0.0029465/step, 0.375941 hours remaining, 202.496094 MB of memory in use. ENERGY: 40680 722.0190 2089.0025 1961.7768 126.3825 -206655.7087 18099.9340 113.5784 0.0000 34337.9212 -149205.0943 299.8816 -183543.0155 -149107.3125 299.3835 73.0783 108.0862 556503.3607 15.8926 16.4724 PRESSURE: 40720 -22.6841 -25.3986 -222.67 -32.6 148.043 -103.064 -185.706 -27.0343 7.6065 GPRESSURE: 40720 -19.8643 -73.1525 -164.775 -7.85583 170.095 -114.712 -166.212 -44.4289 86.9102 PRESSAVG: 40720 -17.576 37.9474 -38.8878 -5.77034 -4.66712 -1.58115 -11.3144 -23.774 -25.0684 GPRESSAVG: 40720 -17.7876 37.0875 -38.6752 -5.35392 -3.71937 -1.03995 -11.4327 -26.9029 -26.5374 TIMING: 40720 CPU: 122.804, 0.00294503/step Wall: 122.804, 0.00294503/step, 0.37572 hours remaining, 202.496094 MB of memory in use. ENERGY: 40720 734.4867 2110.1428 1953.5535 108.3855 -206294.8812 17885.9367 115.4344 0.0000 34109.4656 -149277.4760 297.8864 -183386.9416 -149179.5597 298.5281 44.3217 79.0469 557829.8290 -15.7705 -16.0148 PRESSURE: 40760 -97.5497 -52.6592 -60.2011 -8.78933 17.231 -106.719 -23.6865 63.2369 359.261 GPRESSURE: 40760 -60.69 -32.0301 -66.2398 -61.8574 40.2325 -64.8926 -62.1166 26.0986 416.076 PRESSAVG: 40760 -47.7635 -140.472 -75.1073 -102.001 -55.0864 -116.941 -35.8288 36.9356 129.014 GPRESSAVG: 40760 -49.4935 -129.638 -78.206 -94.1733 -48.9039 -123.008 -32.4601 45.5646 124.682 TIMING: 40760 CPU: 122.921, 0.00291408/step Wall: 122.921, 0.00291408/step, 0.37174 hours remaining, 202.496094 MB of memory in use. ENERGY: 40760 698.5589 2131.1370 1989.0315 125.2012 -206543.6095 17780.3523 111.3229 0.0000 34447.5281 -149260.4776 300.8388 -183708.0057 -149165.7645 298.8879 92.9807 131.8729 556430.2543 8.7215 8.7614 PRESSURE: 40800 -269.705 -129.788 21.8496 -84.9533 -97.9348 -35.2976 78.9602 50.9578 24.2392 GPRESSURE: 40800 -223.964 -181.125 -5.63734 -10.5945 -111.829 -18.8192 90.9489 67.9422 102.856 PRESSAVG: 40800 -27.4094 -18.0582 -50.0692 30.4534 52.9008 -25.362 -8.45136 104.394 46.417 GPRESSAVG: 40800 -28.7245 -27.496 -57.5757 30.0826 50.2009 -28.7359 1.45799 100.066 50.6727 TIMING: 40800 CPU: 123.037, 0.00290363/step Wall: 123.037, 0.00290363/step, 0.370374 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40800 716.5170 2078.2729 1994.6552 113.3866 -205868.9743 17548.5912 113.8790 0.0000 34180.8879 -149122.7846 298.5102 -183303.6726 -149026.5992 299.2507 -114.4668 -77.6458 557345.5575 23.9695 24.0497 PRESSURE: 40840 -195.302 -124.494 118.91 -67.2865 103.595 117.959 164.337 48.5379 9.3987 GPRESSURE: 40840 -129.573 -137.58 133.103 -4.89697 94.1366 111.643 154.917 -10.2531 53.2006 PRESSAVG: 40840 -31.7447 -25.6303 -33.0925 20.7067 90.407 56.975 13.495 67.7151 5.66667 GPRESSAVG: 40840 -32.737 -25.9388 -31.3041 16.9399 89.1777 59.7005 7.46047 78.9921 8.02413 TIMING: 40840 CPU: 123.153, 0.0029099/step Wall: 123.153, 0.0029099/step, 0.371141 hours remaining, 202.496094 MB of memory in use. ENERGY: 40840 745.1529 2109.7397 1988.8859 107.4332 -206271.3029 17758.3211 112.4340 0.0000 34361.8349 -149087.5011 300.0905 -183449.3360 -148991.3498 298.8726 -27.4362 5.9213 557085.1216 21.4430 21.4883 PRESSURE: 40880 -93.334 69.5286 14.1914 134.453 -224.472 -64.2919 -31.964 -177.568 -234.865 GPRESSURE: 40880 -75.5694 162.913 44.1127 78.944 -218.596 -56.614 22.3049 -121.698 -159.311 PRESSAVG: 40880 -101.486 -23.1992 5.72358 44.5124 18.8551 75.8223 21.546 -33.8022 35.7969 GPRESSAVG: 40880 -98.5722 -17.6991 10.2789 32.2149 16.6594 81.7844 25.1834 -41.3467 35.0005 TIMING: 40880 CPU: 123.27, 0.00290645/step Wall: 123.27, 0.00290645/step, 0.370669 hours remaining, 202.496094 MB of memory in use. ENERGY: 40880 785.1663 2067.0298 1962.2225 137.9957 -205969.4216 17615.5163 116.2669 0.0000 34211.6811 -149073.5430 298.7791 -183285.2241 -148980.6698 298.9722 -184.2237 -151.1588 558442.6678 -15.6114 -15.6374 PRESSURE: 40920 -61.7558 188.432 109.119 244.15 128.24 -56.2501 -103.127 -129.787 193.703 GPRESSURE: 40920 -30.4565 132.684 112.861 208.137 180.324 -77.8208 -62.0571 -160.945 203.404 PRESSAVG: 40920 -92.7392 53.6208 38.3054 102.376 16.1262 17.2321 -103.48 -91.1661 38.4895 GPRESSAVG: 40920 -89.6303 49.385 41.3052 108.604 15.9881 11.9148 -101.109 -86.6489 35.7214 TIMING: 40920 CPU: 123.386, 0.00291651/step Wall: 123.386, 0.00291651/step, 0.371919 hours remaining, 202.496094 MB of memory in use. ENERGY: 40920 701.6053 2083.0726 1996.4447 114.3561 -206549.5767 18100.1996 109.3327 0.0000 34381.9547 -149062.6110 300.2662 -183444.5657 -148962.0036 299.0388 86.7291 117.7573 557496.1443 -12.7078 -12.6403 PRESSURE: 40960 240.875 79.8819 351.682 143.382 128.726 -73.2989 150.709 -51.0121 190.464 GPRESSURE: 40960 205.671 58.9704 333.709 158.998 221.556 -82.1403 96.8027 -60.4826 235.064 PRESSAVG: 40960 -98.6506 32.889 218.821 99.7828 96.7457 -50.5261 12.1955 -55.843 -35.6323 GPRESSAVG: 40960 -102.479 24.6324 208.976 113.789 103.152 -47.2441 1.88621 -67.4233 -36.4861 TIMING: 40960 CPU: 123.504, 0.00293219/step Wall: 123.504, 0.00293219/step, 0.373886 hours remaining, 202.496094 MB of memory in use. ENERGY: 40960 718.7144 2088.3500 1998.8509 119.2429 -206389.9303 18046.6486 116.1278 0.0000 34313.1128 -148988.8828 299.6649 -183301.9956 -148889.3673 298.7937 186.6883 220.7636 556861.4990 -12.5124 -11.9378 PRESSURE: 41000 -318.639 -106.948 269.396 -64.4822 -286.756 159.52 142.27 210.509 -40.6219 GPRESSURE: 41000 -289.958 -57.6343 244.297 2.73423 -284.729 153.606 171.26 185.862 21.8554 PRESSAVG: 41000 -14.177 -63.7886 267.531 -9.86324 32.4592 37.5553 99.5394 83.0832 81.0543 GPRESSAVG: 41000 -9.40674 -60.8688 265.922 -15.6648 24.2325 41.3172 110.913 88.6671 84.3341 TIMING: 41000 CPU: 123.621, 0.00294461/step Wall: 123.621, 0.00294461/step, 0.375437 hours remaining, 202.496094 MB of memory in use. ENERGY: 41000 718.6881 2075.1725 1979.9248 112.8793 -205978.3109 17606.1906 120.8429 0.0000 34331.4967 -149033.1159 299.8255 -183364.6127 -148938.1244 299.2616 -215.3388 -184.2771 558044.7080 33.1122 33.0533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41040 130.194 126.687 91.1567 159.041 -32.2859 -161.327 -13.2583 -26.8586 7.14854 GPRESSURE: 41040 156.429 172.342 117.417 164.816 20.9232 -192.258 24.9054 16.7156 25.4349 PRESSAVG: 41040 30.6831 0.917406 115.985 45.3652 -22.933 -21.488 15.0139 67.1493 83.2986 GPRESSAVG: 41040 23.1752 5.30938 122.418 39.0382 -11.9721 -25.5319 11.0475 70.6517 80.2057 TIMING: 41040 CPU: 123.831, 0.00522996/step Wall: 123.831, 0.00522995/step, 0.666761 hours remaining, 202.496094 MB of memory in use. ENERGY: 41040 746.2662 2041.2728 1988.6917 113.6000 -206089.8301 17839.8424 122.7124 0.0000 34198.4188 -149039.0259 298.6633 -183237.4447 -148945.7492 300.1770 35.0190 67.5958 556038.1574 30.3496 30.4696 PRESSURE: 41080 -234.586 -7.28132 -32.5454 -6.05399 -129.347 -150.319 -85.787 -46.8121 227.574 GPRESSURE: 41080 -136.702 -19.3792 -65.3502 -8.25365 -157.492 -198.126 -80.393 -54.1481 258.023 PRESSAVG: 41080 30.2315 -85.5614 26.9862 -71.7826 -131.071 -129.079 -35.825 -9.87192 61.9754 GPRESSAVG: 41080 36.6352 -91.7116 33.3512 -69.4431 -139.431 -131.984 -35.5903 -8.912 63.5158 TIMING: 41080 CPU: 123.949, 0.00295593/step Wall: 123.949, 0.00295593/step, 0.376815 hours remaining, 202.496094 MB of memory in use. ENERGY: 41080 729.5849 1980.9060 1985.5604 118.2581 -206018.0389 17772.6783 114.3415 0.0000 34271.2355 -149045.4742 299.2992 -183316.7097 -148951.9928 298.8960 -45.4533 -12.0571 556269.2083 -12.9547 -13.0935 PRESSURE: 41120 354.796 34.3484 104.289 15.871 103.684 35.9777 56.0656 0.671427 161.465 GPRESSURE: 41120 391.05 33.1872 99.7103 13.8304 125.43 -9.80016 44.4883 22.6384 192.047 PRESSAVG: 41120 108.424 -6.68892 18.8656 -18.4562 -106.317 -93.6178 -47.5209 -65.9183 59.4468 GPRESSAVG: 41120 103.495 -2.96222 24.1228 -16.3984 -100.517 -87.0559 -60.9724 -68.2986 57.8195 TIMING: 41120 CPU: 124.066, 0.00292559/step Wall: 124.066, 0.00292559/step, 0.372916 hours remaining, 202.496094 MB of memory in use. ENERGY: 41120 715.2980 2042.7876 1999.0314 126.2100 -206558.8584 18127.5844 119.7340 0.0000 34297.7018 -149130.5112 299.5304 -183428.2130 -149033.2113 299.5713 206.6482 236.1757 555579.2247 20.5181 20.2661 PRESSURE: 41160 -84.1747 -8.40354 236.262 -61.9023 -40.2458 -4.19193 151.766 -135.27 61.1581 GPRESSURE: 41160 -8.23328 -85.9587 194.395 -58.4149 -62.7068 59.4784 139.793 -61.0957 103.919 PRESSAVG: 41160 89.0359 48.0015 103.57 15.5006 -127.662 71.8124 35.0041 -6.23968 -42.2726 GPRESSAVG: 41160 85.6397 52.4943 97.7258 16.9669 -131.462 68.4385 41.8232 -7.15023 -36.5448 TIMING: 41160 CPU: 124.183, 0.00292294/step Wall: 124.183, 0.00292294/step, 0.372545 hours remaining, 202.496094 MB of memory in use. ENERGY: 41160 701.5115 2056.0883 1971.6928 124.2426 -206317.1166 17873.5136 117.0142 0.0000 34279.3802 -149193.6735 299.3704 -183473.0537 -149097.2888 299.5557 -21.0875 10.9931 556417.0809 -26.9663 -27.4558 PRESSURE: 41200 -73.4663 7.02427 -25.1519 -27.2332 -86.6091 -39.9888 -66.8092 -105.863 74.2987 GPRESSURE: 41200 -10.2983 26.2955 -29.3101 -30.9476 -38.2533 -2.94946 -39.0518 -109.941 61.1905 PRESSAVG: 41200 85.795 -63.7273 84.9116 -112.273 -129.625 -23.9457 26.4964 -126.614 97.6549 GPRESSAVG: 41200 91.4044 -62.4371 80.4165 -124.153 -127.816 -21.3175 31.6271 -131.412 89.8439 TIMING: 41200 CPU: 124.301, 0.00294203/step Wall: 124.301, 0.00294203/step, 0.374945 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41200 740.3753 2073.3496 1988.6486 120.5839 -206268.7271 17722.7740 123.0053 0.0000 34284.7169 -149215.2736 299.4170 -183499.9905 -149120.8007 299.0578 -28.5922 4.2130 556176.1000 17.9415 17.8109 PRESSURE: 41240 -489.525 -110.559 -6.28619 -106.396 -279.993 133.754 7.64542 37.234 -183.063 GPRESSURE: 41240 -443.546 -56.1728 -85.4327 -74.4012 -218.593 132.2 112.818 65.7823 -194.246 PRESSAVG: 41240 -99.4849 0.645147 103.532 -11.8069 118.385 127.701 78.1382 46.5784 35.3136 GPRESSAVG: 41240 -105.876 0.158438 110.846 2.81293 118.886 122.327 69.9236 43.4403 42.4362 TIMING: 41240 CPU: 124.417, 0.0029095/step Wall: 124.417, 0.0029095/step, 0.370768 hours remaining, 202.496094 MB of memory in use. ENERGY: 41240 728.8649 2031.7709 1984.9762 117.5829 -205865.7881 17524.3445 118.8568 0.0000 34131.6307 -149227.7613 298.0800 -183359.3920 -149135.7884 299.3832 -317.5267 -285.4617 556713.2621 18.0712 18.4818 PRESSURE: 41280 -326.377 -172.566 -12.827 -155.212 -113.579 131.259 -25.2167 54.8055 -339.803 GPRESSURE: 41280 -267.141 -123.609 33.2753 -170.444 -81.5125 116.478 41.898 37.5499 -326.984 PRESSAVG: 41280 -147.893 -81.5967 0.281567 -63.3982 102.374 40.3624 1.44394 -51.2006 -0.671483 GPRESSAVG: 41280 -146.792 -75.3614 4.78915 -78.7704 101.059 38.2095 7.20571 -33.479 -0.590057 TIMING: 41280 CPU: 124.536, 0.00297139/step Wall: 124.536, 0.00297139/step, 0.378621 hours remaining, 202.496094 MB of memory in use. ENERGY: 41280 729.6124 2099.9397 1990.2696 101.9214 -205940.0612 17443.6542 108.1929 0.0000 34300.1541 -149166.3169 299.5518 -183466.4710 -149066.8902 299.1297 -259.9198 -225.2125 556175.8170 -15.3971 -15.4410 PRESSURE: 41320 -147.947 -86.9732 -23.2219 -70.0317 -81.4662 -8.80954 32.3094 -20.1981 -382.666 GPRESSURE: 41320 -115.286 -88.8577 -10.3152 -71.7523 -10.9323 -27.2541 22.093 -36.4369 -380.916 PRESSAVG: 41320 140.837 30.988 -103.615 48.8787 13.8652 4.56902 -69.4818 -46.6478 -27.9541 GPRESSAVG: 41320 141.361 29.9955 -120.544 54.2196 13.9216 3.43388 -72.5468 -54.4796 -28.3885 TIMING: 41320 CPU: 124.653, 0.00293799/step Wall: 124.653, 0.00293799/step, 0.374333 hours remaining, 202.496094 MB of memory in use. ENERGY: 41320 785.5534 2043.2445 1982.6784 121.1103 -206321.3455 17782.3498 116.8817 0.0000 34291.4751 -149198.0523 299.4760 -183489.5274 -149104.2330 299.8011 -204.0263 -169.0448 555509.6690 42.2494 42.2980 PRESSURE: 41360 17.431 -78.089 -104.987 -83.156 -310.952 -49.7486 -86.9061 -5.43531 -403.29 GPRESSURE: 41360 -15.6168 -131.02 20.2439 -45.2987 -254.773 -117.817 -118.169 -27.3979 -321.273 PRESSAVG: 41360 61.9205 -53.5182 -24.8045 -48.8913 100.224 -38.6037 3.99792 -24.4532 -158.137 GPRESSAVG: 41360 61.1522 -64.4574 -19.1553 -39.6189 99.3161 -27.9555 7.85313 -26.7228 -157.979 TIMING: 41360 CPU: 124.773, 0.00298562/step Wall: 124.773, 0.00298562/step, 0.380368 hours remaining, 202.496094 MB of memory in use. ENERGY: 41360 710.7980 2037.0718 2005.4382 116.2730 -205852.1109 17499.0379 127.3796 0.0000 34159.5447 -149196.5678 298.3238 -183356.1126 -149094.6009 299.5885 -232.2702 -197.2210 556713.7151 1.3357 0.8298 PRESSURE: 41400 -23.9831 -141.385 -38.5231 -156.661 -159.048 -104.512 2.52029 -65.1655 9.69583 GPRESSURE: 41400 59.0824 -137.236 -85.3678 -56.5589 -128.286 -157.271 52.5359 1.36387 25.4868 PRESSAVG: 41400 12.2448 -30.3487 -96.8697 -50.7248 -72.8057 -122.448 -65.4123 -62.456 -25.0853 GPRESSAVG: 41400 12.5095 -21.5282 -101.96 -57.9759 -69.373 -129.592 -62.2809 -55.0783 -27.7536 TIMING: 41400 CPU: 124.89, 0.00293671/step Wall: 124.89, 0.00293671/step, 0.374105 hours remaining, 202.496094 MB of memory in use. ENERGY: 41400 763.7855 2089.3689 1970.4537 129.2983 -206295.5081 17952.7306 111.2637 0.0000 34120.4699 -149158.1375 297.9825 -183278.6074 -149058.6142 298.7565 -57.7784 -14.5723 555889.9751 -28.5487 -28.2057 PRESSURE: 41440 89.629 112.357 -150.577 72.0323 76.6132 -114.306 -105.021 -143.975 170.128 GPRESSURE: 41440 148.991 80.7297 -174.176 80.4274 114.478 -106.533 -48.7222 -120.118 170.099 PRESSAVG: 41440 27.4086 78.9508 -85.0816 51.0422 -49.4139 -133.918 -34.3316 -135.53 -44.799 GPRESSAVG: 41440 36.4973 83.3693 -83.6656 52.1004 -58.8227 -126.337 -41.2093 -142.632 -44.2444 TIMING: 41440 CPU: 125.007, 0.00291/step Wall: 125.007, 0.00291/step, 0.370669 hours remaining, 202.496094 MB of memory in use. ENERGY: 41440 737.9975 2056.6275 1977.6812 115.9683 -206366.5466 18028.5560 111.1518 0.0000 34235.3035 -149103.2609 298.9854 -183338.5643 -149007.8414 298.6804 112.1234 144.5225 556087.7019 -22.2681 -22.1899 PRESSURE: 41480 -13.7346 -159.688 -72.5128 -240.105 212.055 88.2046 -98.2695 64.2019 252.952 GPRESSURE: 41480 85.952 -310.474 -122.802 -200.379 232.564 60.7771 -80.6133 73.53 236.654 PRESSAVG: 41480 53.1075 5.67001 -12.3577 -58.0304 -90.6797 -4.68484 -15.4046 -36.9099 129.392 GPRESSAVG: 41480 51.2767 -9.54075 -15.2332 -52.938 -88.4672 -7.05008 -16.3793 -30.9587 129.601 TIMING: 41480 CPU: 125.123, 0.00290892/step Wall: 125.123, 0.00290892/step, 0.3705 hours remaining, 202.496094 MB of memory in use. ENERGY: 41480 754.2522 2053.0613 1981.1865 108.4505 -206236.4609 17853.8325 109.6672 0.0000 34291.3863 -149084.6244 299.4752 -183376.0106 -148999.9969 300.1466 150.4242 185.0567 556465.0781 30.6065 30.8036 PRESSURE: 41520 -126.486 24.9343 111.003 -51.1679 -269.852 7.62973 75.2936 40.4745 -394.812 GPRESSURE: 41520 -159.008 23.3058 77.9064 3.08033 -193.09 -56.4193 77.2999 55.6796 -343.658 PRESSAVG: 41520 0.674526 -11.132 -27.107 -98.9775 -101.882 -22.2329 -51.615 -16.478 10.4652 GPRESSAVG: 41520 4.29476 -1.67377 -17.2349 -108.265 -102.755 -21.0988 -50.2727 -23.5878 8.54575 TIMING: 41520 CPU: 125.239, 0.00289867/step Wall: 125.239, 0.00289867/step, 0.369161 hours remaining, 202.496094 MB of memory in use. ENERGY: 41520 745.2781 2024.2925 1992.1403 117.6854 -205810.6889 17574.2956 108.9420 0.0000 34138.8310 -149109.2240 298.1429 -183248.0549 -149009.0620 298.9406 -263.7165 -231.9188 559394.5894 -30.2476 -29.9716 PRESSURE: 41560 -61.6773 -97.9564 42.9594 -37.4933 -27.7349 -133.481 -107.839 -143.563 -12.0146 GPRESSURE: 41560 26.728 -174.966 2.92427 -32.5946 -70.4415 -89.011 -107.88 -21.0634 45.6552 PRESSAVG: 41560 36.8485 -39.2895 82.364 -52.1747 1.32831 -46.4264 -5.17297 -29.7438 -33.8682 GPRESSAVG: 41560 31.7005 -39.8975 70.98 -53.4927 6.66603 -49.5983 14.179 -28.5558 -34.6558 TIMING: 41560 CPU: 125.356, 0.00293877/step Wall: 125.356, 0.00293877/step, 0.374235 hours remaining, 202.496094 MB of memory in use. ENERGY: 41560 765.1743 1985.3778 1983.5892 108.1420 -206211.1001 17913.8717 113.2446 0.0000 34286.2835 -149055.4171 299.4306 -183341.7006 -148963.3460 299.4347 -33.8090 0.6472 557509.2927 1.4362 1.2369 PRESSURE: 41600 253.061 -21.5908 157.597 136.48 252.496 32.217 25.451 68.195 -226.117 GPRESSURE: 41600 316.106 -21.6848 95.9946 65.1412 248.534 19.455 64.6376 72.4064 -186.009 PRESSAVG: 41600 53.3833 -41.2255 155.727 74.1549 44.7542 7.68802 -20.0839 21.9988 -141.601 GPRESSAVG: 41600 55.3349 -45.266 156.193 78.7657 45.0128 15.9338 -36.8778 23.9996 -144.492 TIMING: 41600 CPU: 125.473, 0.00291099/step Wall: 125.473, 0.00291099/step, 0.370666 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41600 721.5862 2057.2079 1978.3024 101.2955 -206565.1029 18152.6772 105.1019 0.0000 34327.9876 -149120.9444 299.7949 -183448.9320 -149018.5725 298.7443 93.1466 126.2103 557133.5152 -14.4877 -14.7147 PRESSURE: 41640 -221.919 21.7767 -53.8217 147.98 -320.515 -129.216 -23.3329 -127.098 -270.613 GPRESSURE: 41640 -186.507 -4.64693 -36.4769 134.866 -276.527 -167.531 29.5138 -91.4492 -244.052 PRESSAVG: 41640 70.6558 -108.118 -39.213 38.3924 -81.5438 -64.6243 -76.1442 -34.7772 -51.1592 GPRESSAVG: 41640 68.6789 -111.109 -40.1846 33.7776 -82.0739 -81.2233 -68.4184 -23.5301 -49.11 TIMING: 41640 CPU: 125.589, 0.00290148/step Wall: 125.589, 0.00290147/step, 0.369422 hours remaining, 202.496094 MB of memory in use. ENERGY: 41640 769.4484 2052.8686 1997.8645 105.6596 -206012.3612 17523.4442 108.1617 0.0000 34306.4505 -149148.4636 299.6068 -183454.9141 -149044.7795 298.7988 -271.0158 -235.6952 558182.6327 -20.6824 -20.8350 PRESSURE: 41680 -228.449 -146.777 -102.057 -74.272 -284.738 6.74692 -75.1255 5.67383 -86.6909 GPRESSURE: 41680 -268.036 -162.052 -114.764 9.78606 -174.956 56.7547 -102.778 -61.3368 -49.4359 PRESSAVG: 41680 34.1314 -139.652 -158.657 -37.298 -101.576 -21.3575 -123.326 -32.4532 49.3318 GPRESSAVG: 41680 30.1244 -131.327 -150.706 -24.7337 -100.337 -11.1679 -135.294 -37.6337 49.9551 TIMING: 41680 CPU: 125.705, 0.00289163/step Wall: 125.705, 0.00289163/step, 0.368136 hours remaining, 202.496094 MB of memory in use. ENERGY: 41680 738.7398 2015.8818 1996.1422 120.0599 -206012.2845 17659.9287 106.3026 0.0000 34189.6659 -149185.5636 298.5869 -183375.2295 -149081.1729 298.8851 -199.9593 -164.1429 558520.4855 -6.0377 -6.7526 PRESSURE: 41720 -262.312 -151.281 107.377 -123.72 -95.8363 -197.309 128.554 -191.922 -235.759 GPRESSURE: 41720 -202.851 -103.58 85.522 -192.564 -74.3743 -117.082 167.675 -241.925 -222.1 PRESSAVG: 41720 -1.7667 -45.8907 10.3059 6.78273 16.8662 -41.3944 21.7521 -38.5501 -75.3151 GPRESSAVG: 41720 -1.51664 -44.6194 10.7025 -1.67077 11.9918 -30.9437 27.8052 -51.9396 -70.7563 TIMING: 41720 CPU: 125.821, 0.00290154/step Wall: 125.821, 0.00290154/step, 0.369366 hours remaining, 202.496094 MB of memory in use. ENERGY: 41720 716.0491 2056.1993 1988.6170 113.6071 -205903.9740 17453.6143 110.4696 0.0000 34314.2193 -149151.1984 299.6746 -183465.4176 -149061.3333 299.0472 -197.9692 -166.4419 557985.6216 -20.0719 -20.0937 PRESSURE: 41760 105.136 -153.188 178.388 -175.16 -144.662 27.3091 122.305 -11.9734 -34.8364 GPRESSURE: 41760 169.868 -127.066 267.231 -190.058 -150.056 54.0774 75.186 -92.0287 -4.62693 PRESSAVG: 41760 87.7003 -157.283 16.5021 -159.026 15.0761 -40.8745 15.9882 -53.8673 17.6738 GPRESSAVG: 41760 89.9174 -160.467 16.9992 -156.642 13.5215 -53.7065 12.0907 -52.0803 17.1373 TIMING: 41760 CPU: 125.937, 0.00290289/step Wall: 125.937, 0.00290289/step, 0.369506 hours remaining, 202.496094 MB of memory in use. ENERGY: 41760 717.4447 2002.1400 1951.7160 116.2329 -206195.3595 17717.4162 107.0089 0.0000 34358.3769 -149225.0240 300.0603 -183583.4009 -149120.8164 299.9164 -24.7876 5.0617 556384.2262 40.1501 40.1921 PRESSURE: 41800 131.717 -70.2278 373.796 -90.9151 -74.9557 121.066 262.821 75.2092 21.531 GPRESSURE: 41800 227.983 -30.7789 382.974 -55.114 -75.6979 111.883 253.085 75.5512 21.9091 PRESSAVG: 41800 -29.7673 -65.198 218.481 -82.8433 -21.1707 76.1213 120.06 34.3111 -73.3046 GPRESSAVG: 41800 -29.4404 -70.6473 221.898 -91.6438 -16.6848 77.1398 129.861 32.8115 -77.6338 TIMING: 41800 CPU: 126.054, 0.00292118/step Wall: 126.054, 0.00292118/step, 0.371801 hours remaining, 202.496094 MB of memory in use. ENERGY: 41800 740.8617 2024.1407 1987.0703 114.7700 -206493.3572 17930.3366 112.9297 0.0000 34403.5615 -149179.6867 300.4549 -183583.2482 -149089.2564 298.6344 26.0975 58.0649 556778.8932 -41.4142 -41.2530 PRESSURE: 41840 68.5598 -18.3297 286.568 -51.6152 -58.4277 212.798 159.098 135.359 -347.373 GPRESSURE: 41840 51.0316 -84.5063 346.873 -9.80584 -17.0039 185.421 175.257 129.164 -269.794 PRESSAVG: 41840 200.835 -72.8089 229.682 -99.1593 -12.2465 177.382 128.854 104.357 -282.167 GPRESSAVG: 41840 203.958 -69.3623 229.681 -87.6122 -18.9284 187.338 124.938 106.938 -279.066 TIMING: 41840 CPU: 126.169, 0.00288117/step Wall: 126.169, 0.00288117/step, 0.366677 hours remaining, 202.496094 MB of memory in use. ENERGY: 41840 734.3970 2086.3949 1980.5284 117.4731 -206285.3962 17812.4120 120.3042 0.0000 34294.7823 -149139.1044 299.5049 -183433.8867 -149047.6743 299.0620 -112.4138 -78.5887 557530.1131 -31.1928 -31.3454 PRESSURE: 41880 171.577 186.881 302.037 137.33 -105.361 -25.7316 40.6211 -39.7681 74.0425 GPRESSURE: 41880 208.554 203.163 265.909 123.544 -122.53 31.805 37.4804 -1.73692 145.075 PRESSAVG: 41880 103.219 31.9479 369.541 -5.11889 -17.758 120.001 164.797 68.396 -49.7541 GPRESSAVG: 41880 97.8449 35.9201 368.511 -17.6278 -17.2546 116.437 156.419 80.3453 -45.793 TIMING: 41880 CPU: 126.284, 0.00287299/step Wall: 126.284, 0.00287299/step, 0.365604 hours remaining, 202.496094 MB of memory in use. ENERGY: 41880 748.2576 2103.8531 1970.7865 124.0917 -206343.4534 17976.9168 114.8939 0.0000 34132.8185 -149171.8353 298.0904 -183304.6537 -149071.5794 299.4930 46.7528 77.0334 556933.1210 11.9022 11.5991 PRESSURE: 41920 21.0866 30.6854 195.527 -8.88257 -180.545 69.4889 -42.3168 122.621 138.155 GPRESSURE: 41920 97.3401 56.0344 189.127 35.6062 -120.416 93.1438 -74.5252 131.165 110.827 PRESSAVG: 41920 158.974 123.757 242.047 71.1836 -131.12 -56.9583 -11.353 -33.8847 2.66099 GPRESSAVG: 41920 162.962 128.625 234.316 70.613 -129.998 -66.3141 -0.226631 -43.697 -1.89958 TIMING: 41920 CPU: 126.398, 0.00285025/step Wall: 126.398, 0.00285025/step, 0.362678 hours remaining, 202.496094 MB of memory in use. ENERGY: 41920 738.3593 2071.1871 1974.9215 101.2576 -206163.9633 17764.3826 107.1756 0.0000 34272.8908 -149133.7887 299.3137 -183406.6795 -149034.2696 298.9103 -7.1011 29.2505 556407.0751 10.1718 10.3547 PRESSURE: 41960 -145.049 166.28 -31.0581 99.4535 -163.484 132.025 -145.206 279.032 204.565 GPRESSURE: 41960 -52.4548 139.072 -11.3758 50.8855 -117.448 102.71 -131.174 209.435 164.613 PRESSAVG: 41960 10.3788 68.9508 145.46 24.5333 -55.3208 -0.201317 -40.1428 107.546 127.092 GPRESSAVG: 41960 15.2334 59.4365 133.747 37.7667 -61.2721 1.5227 -31.7453 99.0871 128.634 TIMING: 41960 CPU: 126.513, 0.00289134/step Wall: 126.513, 0.00289134/step, 0.367875 hours remaining, 202.496094 MB of memory in use. ENERGY: 41960 759.8496 2056.9808 1968.6632 112.6019 -206224.8635 17757.5257 114.4801 0.0000 34269.3929 -149185.3693 299.2831 -183454.7621 -149081.9595 298.7832 -34.6560 -1.7631 556160.1530 27.3832 27.5318 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 42000 -33.2428 49.6091 95.1738 -68.4776 -178.227 -211.868 122.571 -81.9142 40.7694 GPRESSURE: 42000 17.5146 39.7587 25.9433 -61.4017 -121.139 -215.44 88.1576 -78.1254 29.3469 PRESSAVG: 42000 -114.116 77.8855 2.86834 -17.808 -206.302 -162.887 -25.676 -22.647 181.005 GPRESSAVG: 42000 -115.795 72.21 25.7139 -23.943 -202.271 -156.158 -43.3949 -21.6075 178.903 TIMING: 42000 CPU: 126.668, 0.00386972/step Wall: 126.668, 0.00386971/step, 0.492314 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42000 760.8168 2023.3487 2006.5786 113.7026 -205861.1066 17664.5445 125.8347 0.0000 34103.4453 -149062.8354 297.8339 -183166.2807 -148958.0259 298.3863 -56.9000 -24.7591 556765.9621 -46.4711 -46.3877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 PRESSURE: 42040 88.9833 48.0558 -76.4029 -109.787 122.327 -51.029 -59.5019 109.609 -68.6992 GPRESSURE: 42040 113.045 59.3394 -35.579 -98.2753 196.554 -68.4819 -112.371 75.3305 -54.583 PRESSAVG: 42040 197.16 57.5981 -37.106 -77.724 -11.7629 -149.183 -10.5649 3.45355 -94.492 GPRESSAVG: 42040 189.742 61.2175 -39.8709 -75.1765 -5.01292 -154.421 -8.18233 13.8984 -92.0829 TIMING: 42040 CPU: 126.786, 0.0029526/step Wall: 126.786, 0.0029526/step, 0.375604 hours remaining, 202.496094 MB of memory in use. ENERGY: 42040 701.1496 2038.9769 2022.6184 117.7223 -206110.9839 17977.9243 118.3828 0.0000 34103.9856 -149030.2239 297.8386 -183134.2095 -148935.8272 298.9171 47.5369 85.0054 556291.2040 30.3017 30.8820 PRESSURE: 42080 124.981 -117.753 34.3725 -228.538 -49.9874 -130.731 61.8802 6.75429 -256.078 GPRESSURE: 42080 112.413 -93.951 17.6695 -191.96 2.95026 -145.335 2.69237 -47.5903 -195.215 PRESSAVG: 42080 24.3079 120.139 95.9868 -21.0613 92.7858 -165.458 112.806 -12.6257 5.44807 GPRESSAVG: 42080 25.258 124.207 101.369 -23.9888 94.3302 -158.911 111.668 -9.57671 3.56186 TIMING: 42080 CPU: 126.901, 0.00287726/step Wall: 126.901, 0.00287726/step, 0.365987 hours remaining, 202.496094 MB of memory in use. ENERGY: 42080 748.5478 2085.7682 1972.8942 118.4833 -206204.0891 17776.3498 117.5073 0.0000 34393.5263 -148991.0121 300.3672 -183384.5384 -148902.6739 299.8293 -60.3615 -26.6172 556177.5493 40.8473 41.0500 PRESSURE: 42120 156.169 -130.393 -83.8571 -133.848 -140.856 -169.056 2.08912 -82.44 -444.03 GPRESSURE: 42120 152.378 -175.098 -8.40065 -115.066 -117.442 -209.985 10.4612 -25.6719 -349.889 PRESSAVG: 42120 227.822 1.33303 56.1424 -63.7778 -14.4523 -80.4084 103.663 36.132 -243.217 GPRESSAVG: 42120 227.685 -7.67471 60.7857 -57.1323 -12.3717 -77.9066 100.055 29.6224 -243.781 TIMING: 42120 CPU: 127.018, 0.00290694/step Wall: 127.018, 0.00290692/step, 0.369727 hours remaining, 202.496094 MB of memory in use. ENERGY: 42120 744.1393 2100.9367 1990.5463 114.2023 -205956.1402 17640.4478 115.6748 0.0000 34241.1994 -149008.9934 299.0369 -183250.1928 -148918.2415 299.5017 -142.9057 -104.9841 555865.2020 -9.9491 -9.4892 PRESSURE: 42160 -76.9181 41.2146 -237.092 96.1577 215.532 118.676 -91.375 60.5756 -90.6006 GPRESSURE: 42160 57.0929 175.163 -237.936 58.355 215.288 136.769 -76.4541 109.89 -128.898 PRESSAVG: 42160 91.5765 -87.9346 -181.518 -56.8424 31.1636 43.0084 -57.9147 55.1437 -88.8516 GPRESSAVG: 42160 88.0762 -73.4738 -188.722 -64.1789 34.1152 41.8655 -55.1792 48.0727 -87.9349 TIMING: 42160 CPU: 127.134, 0.0029133/step Wall: 127.134, 0.00291333/step, 0.370511 hours remaining, 202.496094 MB of memory in use. ENERGY: 42160 729.9159 2086.9583 1963.0675 114.0812 -206063.1659 17812.0699 104.1388 0.0000 34279.9655 -148972.9688 299.3755 -183252.9343 -148876.5631 300.1961 16.0043 47.8275 554662.0284 11.2962 11.4188 PRESSURE: 42200 65.6595 -104.403 46.3315 -90.986 103.354 -40.415 143.889 -128.759 -246.512 GPRESSURE: 42200 57.3203 -92.4993 79.2351 -69.382 84.6266 48.1114 194.23 -186.309 -120.551 PRESSAVG: 42200 14.2864 -4.11583 -77.5755 31.7906 137.919 43.703 48.1821 -43.0129 -230.446 GPRESSAVG: 42200 16.1709 -4.83189 -84.0846 27.0496 133.303 39.8209 49.9248 -38.9085 -226.668 TIMING: 42200 CPU: 127.252, 0.00294347/step Wall: 127.252, 0.00294347/step, 0.374312 hours remaining, 202.496094 MB of memory in use. ENERGY: 42200 787.3281 2054.6226 1982.2586 114.8388 -206465.6012 17978.8542 110.9711 0.0000 34413.7154 -149023.0125 300.5435 -183436.7278 -148927.5860 299.9720 -25.8330 7.1320 554727.2555 -26.0801 -25.7313 PRESSURE: 42240 50.4718 -43.1849 -164.766 -97.7155 25.8853 132.421 -96.9673 75.1913 -102.916 GPRESSURE: 42240 145.814 31.0099 -192.31 -84.8215 19.168 99.672 -24.5871 60.636 -88.3847 PRESSAVG: 42240 108.958 18.0347 0.0163963 -2.74233 5.18339 144.514 79.6413 76.1614 -67.7214 GPRESSAVG: 42240 110.092 7.67577 9.2175 -2.1305 9.59498 149.957 86.691 76.9685 -73.5611 TIMING: 42240 CPU: 127.368, 0.00289042/step Wall: 127.368, 0.00289042/step, 0.367533 hours remaining, 202.496094 MB of memory in use. ENERGY: 42240 725.9611 2022.1986 1972.5600 101.7204 -206382.4836 17904.2860 117.7948 0.0000 34465.7057 -149072.2569 300.9976 -183537.9626 -148974.9810 300.5067 -8.8529 25.5324 555256.1216 15.4734 15.3754 PRESSURE: 42280 63.0943 98.221 42.5901 -66.6257 -140.01 20.3491 121.067 -11.8834 170.152 GPRESSURE: 42280 55.1378 87.4603 32.783 -218.197 -50.6231 78.3383 127.824 -10.0136 200.279 PRESSAVG: 42280 8.0208 -16.5419 -37.0321 -122.607 39.0182 8.94049 40.8505 -39.8381 19.6542 GPRESSAVG: 42280 5.63527 -14.8596 -44.3013 -126.134 31.9823 2.44185 40.6535 -29.2332 27.9381 TIMING: 42280 CPU: 127.483, 0.00289353/step Wall: 127.483, 0.00289353/step, 0.367897 hours remaining, 202.496094 MB of memory in use. ENERGY: 42280 761.5873 2016.9691 1990.0001 116.5545 -206625.4042 18116.7346 119.4259 0.0000 34388.8040 -149115.3286 300.3260 -183504.1325 -149014.2293 299.3390 31.0788 68.2646 554954.6216 22.2310 21.8519 PRESSURE: 42320 63.4467 -12.8297 52.1941 -202.387 -64.4151 -100.571 144.153 -136.903 -85.8878 GPRESSURE: 42320 123.174 -6.35008 59.9767 -262.263 -38.1172 -154.745 105.912 -167.364 -80.9712 PRESSAVG: 42320 67.0436 68.0923 70.6992 -112.665 -109.414 23.2333 148.897 -13.3635 -7.93684 GPRESSAVG: 42320 68.6069 69.669 62.5476 -107.143 -104.656 15.2262 150.87 -17.7421 -15.3975 TIMING: 42320 CPU: 127.598, 0.00287879/step Wall: 127.598, 0.00287878/step, 0.36599 hours remaining, 202.496094 MB of memory in use. ENERGY: 42320 716.5595 2077.6674 1993.8449 110.5800 -206120.7318 17811.4737 114.5795 0.0000 34230.8396 -149065.1873 298.9464 -183296.0269 -148968.9454 299.8170 -28.9521 1.3618 555839.0705 -16.7692 -17.1488 PRESSURE: 42360 -243.438 165.244 -133.524 32.2005 -455.947 -21.4245 -106.383 -83.1506 100.806 GPRESSURE: 42360 -162.596 134.929 -85.3164 49.6125 -497.419 -48.6755 -96.5389 -58.0354 164.322 PRESSAVG: 42360 -14.1031 44.4102 -62.7197 -133.498 -191.569 30.4273 16.46 -22.2619 166.792 GPRESSAVG: 42360 -16.8764 52.1251 -63.4544 -139.496 -191.39 37.7351 19.4991 -29.4851 169.151 TIMING: 42360 CPU: 127.713, 0.00286387/step Wall: 127.713, 0.00286387/step, 0.364061 hours remaining, 202.496094 MB of memory in use. ENERGY: 42360 764.7089 2028.7092 1974.2892 118.3620 -205946.2166 17515.6159 119.3698 0.0000 34306.9671 -149118.1945 299.6113 -183425.1616 -149011.1141 299.2080 -199.5267 -165.2308 555685.0603 -12.9599 -13.0384 PRESSURE: 42400 -44.0171 -51.3466 104.001 -30.8725 -461.471 69.9032 34.8184 18.1694 222.249 GPRESSURE: 42400 2.54942 -7.01451 35.7908 35.1617 -395.587 72.2764 50.0224 33.8812 210.616 PRESSAVG: 42400 -33.7611 109.015 -71.6428 55.9102 -126.46 20.45 -105.061 -48.9885 162.157 GPRESSAVG: 42400 -29.3901 106.131 -77.6418 56.9114 -133.516 19.7071 -108.566 -46.9619 165.262 TIMING: 42400 CPU: 127.829, 0.00289121/step Wall: 127.829, 0.00289122/step, 0.367506 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42400 705.2411 2064.6726 1963.3746 128.4015 -205664.8890 17519.6972 112.9745 0.0000 34079.5386 -149090.9889 297.6251 -183170.5276 -148993.0879 299.5508 -94.4130 -60.8074 555926.8397 0.6453 0.7853 PRESSURE: 42440 19.4409 -4.7943 98.0247 93.7198 -84.3653 -11.8042 -16.5545 -55.1093 -160.983 GPRESSURE: 42440 55.4132 -51.6752 100.404 79.9223 -70.2839 6.46973 35.6901 -60.9588 -131.035 PRESSAVG: 42440 16.3244 -117.143 128.945 -49.8424 -160.609 11.7044 34.6639 -26.4196 71.6447 GPRESSAVG: 42440 12.6459 -122.353 146.273 -34.937 -155.748 18.106 29.6347 -25.9383 67.7842 TIMING: 42440 CPU: 127.945, 0.00291302/step Wall: 127.945, 0.00291302/step, 0.370245 hours remaining, 202.496094 MB of memory in use. ENERGY: 42440 701.1202 2038.7283 1988.2705 119.0727 -205932.2735 17519.0473 107.9399 0.0000 34402.5199 -149055.5747 300.4458 -183458.0946 -148962.0191 298.7189 -75.3026 -48.6351 555243.4263 -24.2135 -25.1060 PRESSURE: 42480 -115.871 -163.34 4.35066 -2.67183 44.6054 -16.2013 -80.4016 -68.7769 228.311 GPRESSURE: 42480 -58.0866 -128.881 10.4172 15.6897 70.0794 -31.7 -85.7693 -25.6366 235.864 PRESSAVG: 42480 -120.964 -83.5416 30.0544 58.0753 164.854 -18.3098 -69.8515 -69.385 38.7247 GPRESSAVG: 42480 -119.12 -84.7368 26.3386 49.5454 162.083 -25.3221 -71.8654 -67.0783 40.614 TIMING: 42480 CPU: 128.061, 0.0028849/step Wall: 128.061, 0.00288491/step, 0.36664 hours remaining, 202.496094 MB of memory in use. ENERGY: 42480 711.8701 2055.6315 2019.5479 125.9310 -206114.2677 17628.9186 119.1260 0.0000 34356.9059 -149096.3366 300.0474 -183453.2425 -148994.7560 299.5839 52.3484 82.6191 554397.6250 27.5380 27.8588 PRESSURE: 42520 -99.6726 -20.923 2.0249 96.0177 -39.4077 51.8188 -67.7961 16.0457 150.614 GPRESSURE: 42520 -77.5076 -82.993 3.82345 48.6065 -4.64591 -26.6178 -107.576 140.75 199.915 PRESSAVG: 42520 -64.3153 -181.609 8.00165 -31.706 -60.5438 28.1604 -83.9294 -27.3155 44.2447 GPRESSAVG: 42520 -61.1914 -174.442 -0.264014 -38.4594 -58.4147 30.7028 -79.8467 -23.4449 39.016 TIMING: 42520 CPU: 128.176, 0.00288672/step Wall: 128.176, 0.00288672/step, 0.366837 hours remaining, 202.496094 MB of memory in use. ENERGY: 42520 781.3125 2022.1589 1988.8390 120.2891 -206138.4228 17786.2504 114.9993 0.0000 34333.7509 -148990.8228 299.8452 -183324.5737 -148894.1720 300.5133 3.8445 39.2538 555177.9804 -26.8715 -26.8633 PRESSURE: 42560 -40.7365 -260.318 -68.9677 -171.419 266.769 -41.3329 10.8468 -25.8887 -154.17 GPRESSURE: 42560 14.782 -211.036 -39.1953 -81.0622 240.949 -127.979 -25.3101 -23.2136 -81.7563 PRESSAVG: 42560 -77.9626 -164.933 -79.3151 -62.0994 65.0316 -3.8926 -59.9362 -24.2414 -7.0471 GPRESSAVG: 42560 -77.4666 -171.278 -69.9455 -54.5278 61.8344 -8.74958 -59.619 -20.4763 -3.16595 TIMING: 42560 CPU: 128.292, 0.00288633/step Wall: 128.292, 0.00288633/step, 0.366756 hours remaining, 202.496094 MB of memory in use. ENERGY: 42560 716.3199 2035.4522 2003.0921 114.4758 -205995.6173 17760.5125 113.4489 0.0000 34236.3090 -149016.0068 298.9942 -183252.3158 -148919.0940 299.6327 23.9539 57.9917 555010.2272 -6.6594 -6.2661 PRESSURE: 42600 -123.019 -86.3554 -74.8522 -83.7442 -139.759 81.5381 53.4739 102.281 -363.962 GPRESSURE: 42600 -114.044 -118.236 -137.155 -59.7676 -130.577 25.8435 41.8343 129.513 -285.703 PRESSAVG: 42600 82.2258 -58.7725 -62.0017 -11.673 132.359 57.647 54.2357 89.9197 -122.077 GPRESSAVG: 42600 84.5426 -56.8807 -56.3 -11.2238 123.748 60.4897 49.0444 78.446 -116.703 TIMING: 42600 CPU: 128.407, 0.00287478/step Wall: 128.407, 0.00287478/step, 0.365257 hours remaining, 202.496094 MB of memory in use. ENERGY: 42600 743.2010 2098.7228 1967.7219 126.4780 -205680.3339 17420.5586 117.3878 0.0000 34207.6090 -148998.6548 298.7436 -183206.2638 -148902.0886 298.9031 -208.9131 -176.7746 556147.6453 30.8357 30.5291 PRESSURE: 42640 -59.756 144.344 -148.889 65.0799 3.38977 63.5324 5.07112 6.7141 19.0803 GPRESSURE: 42640 -77.7812 169.013 -118.851 70.4572 62.3478 90.2506 -2.75606 19.4649 71.165 PRESSAVG: 42640 -51.6893 121.847 -119.733 70.2118 -31.2536 87.3774 10.7167 57.4851 -53.7433 GPRESSAVG: 42640 -54.9721 122.731 -128.322 68.2229 -23.7308 88.8042 9.34092 64.1856 -57.1273 TIMING: 42640 CPU: 128.522, 0.00288189/step Wall: 128.522, 0.00288189/step, 0.366128 hours remaining, 202.496094 MB of memory in use. ENERGY: 42640 731.4549 2068.2524 1982.0975 117.7523 -205751.0794 17612.2127 111.2462 0.0000 34184.8177 -148943.2456 298.5445 -183128.0632 -148848.2183 298.9999 -12.4287 18.5772 555866.2528 -45.5621 -45.2767 PRESSURE: 42680 -144.024 -105.618 13.5504 -222.353 -101.289 202.879 233.739 132.499 -41.015 GPRESSURE: 42680 -45.2279 -152.086 -7.36219 -214.541 -80.2246 290.893 171.991 93.3063 -65.593 PRESSAVG: 42680 -109.996 -80.0628 -112.109 -183.086 63.0266 88.5178 73.7171 21.3734 150.918 GPRESSAVG: 42680 -107.058 -80.3603 -118.462 -178.359 65.2733 86.4073 72.1267 14.6968 146.092 TIMING: 42680 CPU: 128.638, 0.0028933/step Wall: 128.638, 0.0028933/step, 0.367545 hours remaining, 202.496094 MB of memory in use. ENERGY: 42680 765.5204 2058.2443 1981.5484 121.6525 -205793.3787 17602.6840 123.5816 0.0000 34284.5264 -148855.6211 299.4153 -183140.1475 -148756.8841 299.7725 -95.4425 -63.6818 556084.4102 34.6498 34.7690 PRESSURE: 42720 122.689 6.16125 -126.683 -46.9431 61.3824 193.565 50.0088 174.419 149.745 GPRESSURE: 42720 197.141 -14.3566 -132.063 -103.54 102.81 174.073 3.33883 212.424 130.857 PRESSAVG: 42720 -50.0802 -48.6203 -56.0973 -140.903 -34.9958 193.07 153.009 147.715 29.5525 GPRESSAVG: 42720 -53.7211 -44.1078 -54.2935 -144.058 -34.9868 194.153 152.536 153.714 32.7949 TIMING: 42720 CPU: 128.754, 0.00290707/step Wall: 128.754, 0.00290707/step, 0.369263 hours remaining, 202.496094 MB of memory in use. ENERGY: 42720 708.5531 2034.9264 1962.4392 122.0442 -205997.3454 17850.3459 121.0807 0.0000 34342.3841 -148855.5718 299.9206 -183197.9559 -148760.5954 300.5097 111.2722 143.6027 556279.5790 -18.5079 -18.6377 PRESSURE: 42760 20.9527 93.6072 30.0469 70.1928 -172.57 174.514 76.1979 98.7358 76.1651 GPRESSURE: 42760 50.9647 59.7822 16.0079 4.56484 -116.816 110.307 -62.8454 57.8014 91.672 PRESSAVG: 42760 49.1862 -9.96144 -105.803 -50.1737 -53.1402 118.859 14.1321 75.2545 -124.668 GPRESSAVG: 42760 50.0887 -17.2615 -101.985 -46.7154 -54.2212 120.181 12.8086 67.7623 -125.171 TIMING: 42760 CPU: 128.869, 0.00288637/step Wall: 128.869, 0.00288637/step, 0.366601 hours remaining, 202.496094 MB of memory in use. ENERGY: 42760 718.9752 2062.7250 1967.0111 121.5578 -205847.3331 17660.4843 112.9765 0.0000 34359.9607 -148843.6425 300.0741 -183203.6032 -148747.0181 299.3739 -25.1506 8.6070 556184.0991 -42.8739 -43.1012 PRESSURE: 42800 299.122 -29.78 -171.932 -33.9601 81.9661 101.427 -162.816 49.7265 -79.7239 GPRESSURE: 42800 305.958 -51.4425 -77.9841 13.3523 122.286 76.2208 -115.021 69.2179 -16.2679 PRESSAVG: 42800 2.10486 49.7569 -73.7908 38.4747 -48.8624 103.429 -71.5821 25.7691 4.8102 GPRESSAVG: 42800 -0.407813 48.2316 -81.0805 42.6927 -51.1154 97.2688 -64.308 31.16 9.2615 TIMING: 42800 CPU: 128.985, 0.00289005/step Wall: 128.985, 0.00289005/step, 0.367037 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 42800 758.5821 2081.0719 1974.5420 118.5193 -206046.6386 17771.8122 117.6260 0.0000 34446.2690 -148778.2162 300.8278 -183224.4851 -148689.5760 299.4547 100.4547 137.3254 554187.9325 -13.9825 -14.0872 PRESSURE: 42840 -110.367 69.4871 262.961 113.883 -95.2165 -85.3148 174.532 -42.5864 210.41 GPRESSURE: 42840 -47.2565 67.4387 312.421 54.5737 -61.8058 -40.4647 60.4501 -167.661 217.763 PRESSAVG: 42840 -5.81176 16.2646 48.5882 33.8529 -30.8478 -25.7901 20.5904 -18.8331 167.364 GPRESSAVG: 42840 -0.63393 25.2954 55.7293 24.0151 -29.9752 -30.3949 12.7087 -13.4372 160.496 TIMING: 42840 CPU: 129.101, 0.00289885/step Wall: 129.101, 0.00289885/step, 0.368122 hours remaining, 202.496094 MB of memory in use. ENERGY: 42840 720.9586 2056.3170 1962.2897 136.0242 -206034.7723 17776.8669 119.8937 0.0000 34471.9879 -148790.4343 301.0524 -183262.4222 -148697.9358 300.8493 1.6088 36.2334 554846.5211 43.5683 43.2956 PRESSURE: 42880 50.8435 -112.609 0.023271 0.241339 -12.6931 77.4965 -60.087 121.036 394.802 GPRESSURE: 42880 18.4516 -98.086 -8.77882 -18.8232 40.9103 116.537 70.5376 97.5514 482.87 PRESSAVG: 42880 -35.3502 -66.3773 187.445 17.5167 -74.4129 -34.4003 92.9444 -2.12237 29.3525 GPRESSAVG: 42880 -45.5298 -65.2442 188.997 20.0645 -73.0881 -33.46 92.1866 -8.38374 38.1869 TIMING: 42880 CPU: 129.217, 0.00289359/step Wall: 129.217, 0.00289359/step, 0.367422 hours remaining, 202.496094 MB of memory in use. ENERGY: 42880 722.5285 2013.8991 1948.9958 110.2383 -205989.0571 17773.4048 121.2224 0.0000 34427.5522 -148871.2160 300.6644 -183298.7682 -148765.0672 299.5096 144.3174 180.7441 553730.6466 -26.8035 -26.8103 PRESSURE: 42920 -306.325 -207.925 11.0098 -87.0499 -132.775 -32.2863 -0.643351 54.7643 -43.4364 GPRESSURE: 42920 -269.768 -110.264 -19.9519 -135.044 -48.1466 -27.8562 -25.6989 94.7468 -62.0394 PRESSAVG: 42920 29.076 -43.3791 38.9237 78.5342 17.4965 -40.3979 10.4658 34.6429 84.3781 GPRESSAVG: 42920 36.3533 -49.2124 38.1445 81.9626 17.2478 -36.5604 16.0242 31.0437 77.2867 TIMING: 42920 CPU: 129.334, 0.00293692/step Wall: 129.334, 0.00293692/step, 0.372891 hours remaining, 202.496094 MB of memory in use. ENERGY: 42920 733.9975 2051.5018 1980.5032 101.1766 -205321.2977 17242.1741 128.0449 0.0000 34160.4693 -148923.4303 298.3319 -183083.8995 -148823.9364 299.8118 -160.8452 -126.6513 555780.9882 43.6502 43.6293 PRESSURE: 42960 255.441 -68.6216 -49.9402 -10.9597 -4.76987 27.2189 -42.9514 77.5138 267.774 GPRESSURE: 42960 241.842 -35.6915 -126.124 -61.1371 19.4703 37.7219 -45.2742 117.334 356.082 PRESSAVG: 42960 -47.9913 -57.8003 -19.8581 30.3261 114.883 -6.89028 -21.3051 61.2063 -99.9633 GPRESSAVG: 42960 -48.9662 -56.133 -16.7211 24.636 110.693 -5.62591 -19.2322 70.0818 -95.1736 TIMING: 42960 CPU: 129.45, 0.00290321/step Wall: 129.45, 0.00290321/step, 0.368579 hours remaining, 202.496094 MB of memory in use. ENERGY: 42960 740.6966 2081.2484 1965.7570 125.7891 -206513.6091 18056.7522 111.7315 0.0000 34508.4612 -148923.1730 301.3710 -183431.6342 -148825.4413 300.6093 172.8149 205.7982 554583.0157 -11.0240 -11.1488 PRESSURE: 43000 89.229 7.61366 23.857 -27.8885 -5.82244 13.1865 54.865 -38.3184 -76.7455 GPRESSURE: 43000 152.817 81.3451 44.1085 -37.6611 9.44883 66.265 62.1604 -141.139 -35.7264 PRESSAVG: 43000 61.8447 -169.629 4.13245 -165.527 66.1819 18.449 23.1079 -0.769018 -121.512 GPRESSAVG: 43000 64.0307 -161.182 9.63371 -164.203 69.6022 32.2043 18.8566 -15.6689 -125.798 TIMING: 43000 CPU: 129.568, 0.00294038/step Wall: 129.568, 0.00294038/step, 0.373265 hours remaining, 202.496094 MB of memory in use. ENERGY: 43000 752.5784 2015.2611 1973.9888 121.0593 -206091.5948 17768.3368 100.2627 0.0000 34477.4832 -148882.6246 301.1004 -183360.1078 -148783.2245 300.0244 2.2204 42.1799 555093.7912 2.1716 2.6116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43040 54.4286 80.4981 -36.2201 33.7047 -11.4376 82.5916 -1.548 -7.12338 36.6074 GPRESSURE: 43040 48.2053 101.446 -103.12 125.034 8.4897 124.707 -60.0193 12.6874 121.195 PRESSAVG: 43040 88.7525 56.2573 22.2464 21.6948 8.0417 82.1891 64.7879 16.1414 -80.093 GPRESSAVG: 43040 85.4887 46.1325 18.7071 23.3439 6.90858 72.161 63.0193 25.9477 -76.2599 TIMING: 43040 CPU: 129.776, 0.00520613/step Wall: 129.776, 0.00520613/step, 0.660832 hours remaining, 202.496094 MB of memory in use. ENERGY: 43040 732.2903 2089.2852 1983.1873 117.4443 -206267.6288 17920.9900 107.6472 0.0000 34378.7928 -148937.9917 300.2385 -183316.7845 -148833.9006 300.3791 26.5328 59.2966 555867.9952 5.5671 5.3791 PRESSURE: 43080 129.421 132.434 -29.6199 61.7513 31.9444 75.8847 -81.5503 48.1053 -45.0714 GPRESSURE: 43080 195.398 76.0175 -113.656 100.194 58.9945 70.9666 -35.3479 -27.0523 -25.2093 PRESSAVG: 43080 90.0485 -3.22206 6.01236 -76.8477 -30.5288 -29.4763 3.49007 -93.3871 57.9105 GPRESSAVG: 43080 90.2295 -0.873961 10.869 -76.1678 -29.6032 -34.7967 3.64466 -91.636 55.646 TIMING: 43080 CPU: 129.893, 0.00291205/step Wall: 129.893, 0.00291205/step, 0.369604 hours remaining, 202.496094 MB of memory in use. ENERGY: 43080 677.4810 2026.3987 1982.9910 119.6255 -206214.8715 17838.5933 103.4530 0.0000 34531.9174 -148934.4116 301.5758 -183466.3290 -148836.1357 300.6306 38.7646 76.3946 555653.4533 39.1434 38.7574 PRESSURE: 43120 -170.119 -105.919 160.099 -107.549 73.9954 -81.3571 113.965 -64.7598 164.913 GPRESSURE: 43120 -123.368 -108.288 185.664 -115.153 76.6876 -76.6451 127.581 -42.606 209.54 PRESSAVG: 43120 85.0916 -74.5535 78.9248 -109.777 -74.6038 -34.946 7.02554 -23.2403 -67.4831 GPRESSAVG: 43120 84.8588 -75.1481 75.3405 -109.173 -77.5847 -37.9538 7.00502 -22.2387 -65.9335 TIMING: 43120 CPU: 130.009, 0.00289983/step Wall: 130.009, 0.00289983/step, 0.368021 hours remaining, 202.496094 MB of memory in use. ENERGY: 43120 729.5726 2066.2251 1981.3143 118.2738 -206219.8269 17833.6794 115.9351 0.0000 34413.3348 -148961.4918 300.5402 -183374.8266 -148870.9464 300.3863 22.9300 54.2866 555407.6967 -18.9984 -19.5532 PRESSURE: 43160 142.45 -171.07 -162.043 -143.47 -55.9057 -33.6701 -156.502 5.55618 190.923 GPRESSURE: 43160 147.793 -151.447 -128.096 -121.659 30.7198 13.7132 -201.066 -20.6789 192.627 PRESSAVG: 43160 89.312 -60.6421 -116.104 -41.5866 -17.9885 -103.716 -124.33 -80.1842 99.3651 GPRESSAVG: 43160 92.7245 -57.2967 -125.689 -45.8123 -16.8455 -100.256 -113.249 -84.7609 94.6242 TIMING: 43160 CPU: 130.126, 0.00292932/step Wall: 130.126, 0.00292932/step, 0.37173 hours remaining, 202.496094 MB of memory in use. ENERGY: 43160 717.1391 2044.4106 1967.2206 106.5491 -205639.0128 17603.6353 124.0225 0.0000 34180.0747 -148895.9608 298.5031 -183076.0356 -148796.2872 299.5216 92.4893 123.7130 556059.0387 56.8962 56.8344 PRESSURE: 43200 -237.653 -52.4119 166.799 22.1241 -141.451 -103.629 218.548 -69.1666 124.675 GPRESSURE: 43200 -209.1 -76.1946 194.625 73.9125 -115.785 -13.4324 219.073 -133.681 171.543 PRESSAVG: 43200 -80.3416 -15.3664 -91.7803 31.9206 6.44955 -113.217 -65.0088 -70.4253 49.6382 GPRESSAVG: 43200 -87.3043 -21.5261 -90.4193 32.0028 9.01021 -112.124 -71.6164 -71.9676 54.3631 TIMING: 43200 CPU: 130.242, 0.00290717/step Wall: 130.242, 0.00290717/step, 0.368888 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43200 742.2245 2036.2185 1963.8672 98.0520 -205765.1888 17651.3902 118.0452 0.0000 34216.3635 -148939.0277 298.8200 -183155.3912 -148851.5677 299.5637 -84.8096 -51.1139 556939.2194 -8.0846 -7.9770 PRESSURE: 43240 -15.9877 -48.5845 90.6132 13.1776 -19.7327 -34.9113 91.1442 -6.39079 64.0799 GPRESSURE: 43240 26.5298 -72.5819 110.229 100.943 27.5302 -41.929 58.9338 -98.8746 67.186 PRESSAVG: 43240 -147.072 66.0251 -22.4726 145.103 -13.8608 -52.6713 9.6446 -25.8449 191.636 GPRESSAVG: 43240 -142.186 65.4456 -20.0218 148.948 -15.9988 -51.3519 7.93759 -21.2052 188.297 TIMING: 43240 CPU: 130.359, 0.00292655/step Wall: 130.359, 0.00292654/step, 0.371313 hours remaining, 202.496094 MB of memory in use. ENERGY: 43240 753.5832 2067.4935 1970.4860 113.5298 -205862.3552 17786.7358 110.8879 0.0000 34113.9320 -148945.7070 297.9255 -183059.6390 -148852.3183 299.3738 9.4532 40.4153 556417.6826 10.2344 10.0373 PRESSURE: 43280 64.4714 -131.676 -22.0208 -65.2571 7.457 -114.183 -41.7066 -103.721 -117.556 GPRESSURE: 43280 79.3335 -98.3106 -55.4374 -45.7383 -4.35736 -99.9692 -113.438 -101.849 -29.3933 PRESSAVG: 43280 51.4889 -45.773 -20.4825 17.93 -49.2202 -82.2198 -24.9984 -60.7801 -32.2915 GPRESSAVG: 43280 47.7515 -37.2662 -22.717 22.8455 -47.5227 -80.7971 -32.9849 -63.1593 -28.3607 TIMING: 43280 CPU: 130.475, 0.00290025/step Wall: 130.475, 0.00290025/step, 0.367945 hours remaining, 202.496094 MB of memory in use. ENERGY: 43280 738.0338 2031.4110 1979.7110 123.2876 -205535.0170 17655.2197 107.5614 0.0000 33932.2151 -148967.5772 296.3385 -182899.7923 -148871.4158 297.8082 -15.2091 15.1943 556821.2147 -10.0076 -9.3773 PRESSURE: 43320 -141.815 -23.289 199.286 16.8119 -299.018 137.221 196.252 214.406 -279.221 GPRESSURE: 43320 -134.326 11.4768 149.374 3.06422 -293.76 97.8177 225.666 210.254 -192.81 PRESSAVG: 43320 41.5047 -158.869 85.3545 -100.946 -17.8364 16.6535 70.5562 50.6259 -18.8756 GPRESSAVG: 43320 48.9402 -169.471 83.6504 -98.1238 -23.2703 13.6985 83.0053 48.3039 -20.891 TIMING: 43320 CPU: 130.59, 0.00288621/step Wall: 130.59, 0.00288621/step, 0.366132 hours remaining, 202.496094 MB of memory in use. ENERGY: 43320 741.1713 1981.0251 1967.9504 108.8002 -205392.1231 17224.3766 110.8911 0.0000 34294.2131 -148963.6955 299.4999 -183257.9085 -148864.6656 298.6879 -240.0184 -206.9654 556288.0407 1.5976 1.5930 PRESSURE: 43360 -155.198 31.4806 40.3398 28.977 -8.57144 -117.252 20.0074 47.7785 -20.9388 GPRESSURE: 43360 -103.742 -18.9847 -23.4994 30.9905 -13.7291 -72.7509 -30.0743 18.3213 21.3284 PRESSAVG: 43360 13.0353 95.959 50.167 98.7743 -137.959 65.5369 30.5824 193.385 -6.23744 GPRESSAVG: 43360 9.1215 103.52 56.0849 99.4918 -133.579 67.4428 28.1819 183.354 -7.3561 TIMING: 43360 CPU: 130.706, 0.00288227/step Wall: 130.706, 0.00288227/step, 0.3656 hours remaining, 202.496094 MB of memory in use. ENERGY: 43360 739.0995 2024.5012 1972.0563 115.3171 -205834.4041 17597.3323 120.2135 0.0000 34392.2553 -148873.6290 300.3561 -183265.8843 -148773.4937 298.9988 -61.5693 -32.0475 555385.0575 -43.7205 -43.9379 PRESSURE: 43400 92.4922 95.742 129.902 30.9495 -167.85 -346.411 59.5829 -168.597 -20.3843 GPRESSURE: 43400 147.226 103.771 94.6849 73.8104 -157.557 -264.85 103.741 -225.734 4.4054 PRESSAVG: 43400 29.7577 109.433 94.2516 79.195 -115.757 -139.847 45.8878 24.1201 119.732 GPRESSAVG: 43400 28.3211 113.108 100.915 64.3895 -114.682 -137.774 46.0653 31.179 118.528 TIMING: 43400 CPU: 130.822, 0.00289647/step Wall: 130.822, 0.00289647/step, 0.367369 hours remaining, 202.496094 MB of memory in use. ENERGY: 43400 730.4290 2007.4613 1968.4670 106.4540 -205976.4292 17787.3226 116.0233 0.0000 34321.7750 -148938.4970 299.7406 -183260.2720 -148839.8939 299.3878 -31.9139 -1.9754 555042.5454 11.2445 10.7222 PRESSURE: 43440 -48.7949 -91.134 318.825 -156.061 69.4755 -42.1105 260.407 39.8214 -138.706 GPRESSURE: 43440 3.04535 -102.999 258.665 -178.722 87.8763 -50.7536 222.489 57.8097 -132.332 PRESSAVG: 43440 48.2497 2.20987 73.7398 -63.5419 60.7703 -139.075 21.2946 0.079307 -218.95 GPRESSAVG: 43440 48.5753 4.59773 64.8743 -67.8186 60.2836 -149.7 28.8441 12.8849 -218.758 TIMING: 43440 CPU: 130.937, 0.0028844/step Wall: 130.937, 0.0028844/step, 0.365806 hours remaining, 202.496094 MB of memory in use. ENERGY: 43440 713.8146 2093.8007 1980.1612 104.1564 -205799.1359 17638.0812 118.1082 0.0000 34234.3920 -148916.6216 298.9775 -183151.0136 -148821.3566 299.1682 -39.3417 -13.8034 555109.6365 -36.6434 -36.6330 PRESSURE: 43480 -58.7721 153.611 -27.337 142.632 -278.874 189.246 -173.346 205.138 -441.268 GPRESSURE: 43480 -32.408 135.864 -56.3302 142.932 -269.687 227.802 -153.103 197.737 -381.918 PRESSAVG: 43480 -45.7859 55.7663 67.3554 12.9206 72.4359 0.884987 -41.0831 52.7119 -81.4201 GPRESSAVG: 43480 -50.5813 47.6478 69.0897 30.8412 72.3545 11.4586 -52.2682 48.6491 -75.7241 TIMING: 43480 CPU: 131.053, 0.00289479/step Wall: 131.053, 0.00289479/step, 0.367092 hours remaining, 202.496094 MB of memory in use. ENERGY: 43480 732.9744 2006.9059 1965.1921 106.1489 -205588.7707 17374.3753 119.1245 0.0000 34404.9443 -148879.1052 300.4669 -183284.0496 -148775.1718 299.2492 -259.6379 -228.0043 554899.3357 -18.2567 -17.9836 PRESSURE: 43520 29.2861 -103.382 24.9668 -72.5347 -84.2099 16.7246 -47.3606 6.00179 102.936 GPRESSURE: 43520 27.9903 -170.919 83.8724 -56.2 -1.50061 28.322 -125.362 -9.95775 118.522 PRESSAVG: 43520 25.2845 2.06504 59.2169 16.1746 118.427 162.938 -64.0494 151.27 -15.3075 GPRESSAVG: 43520 33.5575 3.9363 64.0362 19.2709 121.16 163.28 -68.1082 142.481 -24.9983 TIMING: 43520 CPU: 131.167, 0.0028656/step Wall: 131.167, 0.0028656/step, 0.363358 hours remaining, 202.496094 MB of memory in use. ENERGY: 43520 755.9683 2074.8929 1997.9682 125.1270 -206177.1396 17751.3338 116.2076 0.0000 34476.4425 -148879.1992 301.0913 -183355.6418 -148776.0291 300.3643 16.0040 48.3372 554377.4813 42.8012 43.2398 PRESSURE: 43560 -21.4791 -21.5178 -4.46234 -12.453 -68.8517 144.125 57.4228 128.966 -55.8527 GPRESSURE: 43560 -44.6425 -23.4928 -54.4517 -63.545 24.498 60.6651 56.5787 97.1323 -13.7881 PRESSAVG: 43560 -77.6732 19.8636 -20.216 44.9373 -10.044 95.4625 -16.3692 96.4642 27.3509 GPRESSAVG: 43560 -86.4174 23.0255 -24.7893 33.4374 -7.72779 87.289 -2.87602 106.681 33.1659 TIMING: 43560 CPU: 131.283, 0.00288268/step Wall: 131.283, 0.00288268/step, 0.365492 hours remaining, 202.496094 MB of memory in use. ENERGY: 43560 725.1980 2075.4389 1964.2606 117.4327 -205592.0318 17608.5010 111.6675 0.0000 34190.4540 -148799.0792 298.5937 -182989.5332 -148712.3395 300.0124 -48.7279 -11.3109 555909.4434 -20.1221 -20.3264 PRESSURE: 43600 17.5371 236.208 20.1024 208.273 -378.87 -159.039 109.955 -208.879 -320.279 GPRESSURE: 43600 31.2126 203.392 -68.1181 208.194 -356.467 -155.756 64.7944 -236.05 -245.426 PRESSAVG: 43600 75.0481 17.0079 -110.721 1.7883 14.4696 -37.9324 -30.5387 -76.6191 -67.7086 GPRESSAVG: 43600 78.5718 17.1985 -109.307 1.24716 18.3088 -36.4614 -41.2899 -78.9866 -75.2082 TIMING: 43600 CPU: 131.399, 0.00290899/step Wall: 131.399, 0.00290899/step, 0.368795 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 43600 724.8026 2035.7197 1997.2597 116.8804 -205572.2015 17524.7168 127.7022 0.0000 34149.8852 -148895.2349 298.2394 -183045.1202 -148797.0106 299.1760 -227.2040 -190.2269 556612.3948 7.2697 7.2242 PRESSURE: 43640 -183.037 31.0814 7.30533 20.5197 -401.233 -123.958 107.416 -152.576 -394.25 GPRESSURE: 43640 -174.735 122.829 16.7036 10.7922 -345.99 -83.6288 99.0489 -121.406 -340.609 PRESSAVG: 43640 43.6587 154.334 22.45 137.088 -163.167 -61.3204 113.676 -101.581 18.3089 GPRESSAVG: 43640 47.7562 156.243 21.4506 140.507 -173.308 -58.3439 112.281 -98.6477 23.6429 TIMING: 43640 CPU: 131.515, 0.0028977/step Wall: 131.515, 0.0028977/step, 0.367332 hours remaining, 202.496094 MB of memory in use. ENERGY: 43640 715.7917 2049.2331 1972.1602 112.0728 -205617.0280 17528.4337 127.1693 0.0000 34170.2429 -148941.9244 298.4172 -183112.1673 -148845.2688 298.7688 -326.1734 -287.1111 556235.7320 -33.7331 -33.9695 PRESSURE: 43680 128.72 12.7511 -177.575 0.325343 -73.158 -67.7381 -57.8304 -164.97 174.829 GPRESSURE: 43680 220.984 -21.2953 -129.992 -6.55291 -23.0953 -1.34197 -48.8827 -195.039 131.986 PRESSAVG: 43680 122.665 142.701 -32.5909 136.489 7.46015 -118.116 70.796 -184.124 -81.6478 GPRESSAVG: 43680 121.835 132.21 -37.6922 137.843 6.57117 -124.134 77.4325 -185.872 -80.269 TIMING: 43680 CPU: 131.631, 0.00289046/step Wall: 131.631, 0.00289046/step, 0.366381 hours remaining, 202.496094 MB of memory in use. ENERGY: 43680 727.2123 2012.1820 2010.7557 117.8479 -206358.4553 17952.7510 123.8519 0.0000 34475.7490 -148938.1056 301.0853 -183413.8545 -148845.1429 299.6680 76.7970 109.9582 554751.8660 16.1590 16.0457 PRESSURE: 43720 66.358 -12.54 -67.2363 17.6558 -170.658 84.2534 -9.46118 83.155 -49.5496 GPRESSURE: 43720 61.2977 7.33157 12.7333 45.0294 -151.357 165.099 39.9602 -0.0698499 40.0072 PRESSAVG: 43720 79.8456 76.7222 -140.209 73.9192 16.8783 20.7217 -45.108 -37.6583 13.0007 GPRESSAVG: 43720 76.145 81.8529 -139.477 76.6898 21.1789 18.1837 -48.8472 -42.5318 12.0918 TIMING: 43720 CPU: 131.746, 0.0028862/step Wall: 131.746, 0.0028862/step, 0.36581 hours remaining, 202.496094 MB of memory in use. ENERGY: 43720 729.2290 2015.4114 1988.1927 104.1417 -206201.8870 17768.3254 121.7815 0.0000 34455.5331 -149019.2722 300.9087 -183474.8053 -148925.8128 300.4920 -51.2831 -16.6839 555260.8881 36.5749 36.4719 PRESSURE: 43760 -151.822 7.67568 167.553 66.2326 -44.9459 38.675 58.2478 56.9139 161.988 GPRESSURE: 43760 -90.9227 41.1288 194.464 60.4567 -75.9384 18.1619 107.588 42.4511 230.552 PRESSAVG: 43760 48.7761 -75.1266 -18.6647 -13.8821 -129.511 34.7975 -45.1623 55.2858 137.05 GPRESSAVG: 43760 56.8578 -74.6636 -12.9492 -19.0758 -131.277 38.2816 -42.1914 61.2428 130.456 TIMING: 43760 CPU: 131.861, 0.00287881/step Wall: 131.861, 0.00287881/step, 0.364841 hours remaining, 202.496094 MB of memory in use. ENERGY: 43760 745.4537 2002.9883 1971.2848 116.9445 -206001.7588 17816.4246 116.0634 0.0000 34281.4240 -148951.1755 299.3882 -183232.5995 -148859.5776 300.5244 -11.5932 21.2303 555633.9980 18.7717 18.6789 PRESSURE: 43800 10.9793 -150.149 110.523 -127.222 -283.083 105.621 -55.9912 152.622 -61.1279 GPRESSURE: 43800 67.5243 -178.665 126.368 -128.624 -265.22 75.9748 -102.077 256.693 -27.1301 PRESSAVG: 43800 81.5756 -44.2328 88.573 -1.75636 -81.7627 55.1689 -75.096 97.0149 16.8504 GPRESSAVG: 43800 70.9311 -53.8356 82.2468 8.91343 -76.3869 52.9101 -76.5678 97.788 21.1124 TIMING: 43800 CPU: 131.976, 0.00287929/step Wall: 131.976, 0.00287929/step, 0.36487 hours remaining, 202.496094 MB of memory in use. ENERGY: 43800 745.5623 2000.6153 1993.8874 119.3220 -205745.9186 17643.6747 109.1464 0.0000 34157.5768 -148976.1336 298.3066 -183133.7104 -148877.0090 299.2834 -111.0771 -74.9419 555465.2121 5.5544 5.2188 PRESSURE: 43840 118.88 -54.0892 -35.3249 -89.6135 -292.632 68.9826 -75.6538 51.0571 -361.401 GPRESSURE: 43840 140.628 -74.2484 -36.4657 24.3011 -262.269 19.5838 -110.515 -12.8854 -308.027 PRESSAVG: 43840 154.521 -44.8118 29.9396 -50.0118 -50.0104 -14.0247 -68.5381 10.7927 -38.9932 GPRESSAVG: 43840 164.051 -41.4146 33.3695 -57.7825 -59.0448 -17.7647 -72.5224 11.6809 -39.517 TIMING: 43840 CPU: 132.092, 0.00288676/step Wall: 132.092, 0.00288676/step, 0.365785 hours remaining, 202.496094 MB of memory in use. ENERGY: 43840 718.4336 2085.0220 1976.1017 111.3448 -205967.9326 17711.7675 120.8693 0.0000 34274.9925 -148969.4011 299.3320 -183244.3937 -148867.4938 298.7841 -178.3844 -143.2230 556036.6475 21.8391 21.8297 PRESSURE: 43880 -124.228 -31.1592 -175.613 -94.9225 -128.367 213.085 -156.381 127.505 -425.77 GPRESSURE: 43880 -51.0901 57.1235 -135.396 -115.091 -156.137 200.533 -211.922 114.141 -361.241 PRESSAVG: 43880 181.27 15.3519 -77.6237 -42.8478 -10.3407 134.604 -80.4764 71.1833 -161.786 GPRESSAVG: 43880 169.711 17.6524 -70.8266 -48.6055 1.08597 139.909 -76.517 64.8069 -161.144 TIMING: 43880 CPU: 132.207, 0.00287621/step Wall: 132.207, 0.0028762/step, 0.364415 hours remaining, 202.496094 MB of memory in use. ENERGY: 43880 755.3966 2013.9642 1997.6216 111.9039 -205809.8329 17621.6009 121.1357 0.0000 34212.9066 -148975.3033 298.7898 -183188.2099 -148878.4895 299.0246 -226.1217 -189.4892 556887.0689 3.0477 3.2179 PRESSURE: 43920 -91.1572 31.1875 -151.91 -51.6424 -61.6139 -28.9964 -137.227 -70.7673 89.8856 GPRESSURE: 43920 -91.9265 63.5325 -151.054 -114.189 -6.3701 -110.395 -111.82 -88.9253 147.933 PRESSAVG: 43920 40.5118 36.4736 -88.6659 -30.6517 -62.9145 89.9127 -64.9202 20.5034 -104.763 GPRESSAVG: 43920 43.0145 54.0017 -90.6052 -32.8184 -71.9166 86.3289 -71.7089 21.8516 -98.4778 TIMING: 43920 CPU: 132.321, 0.00285998/step Wall: 132.321, 0.00285998/step, 0.362327 hours remaining, 202.496094 MB of memory in use. ENERGY: 43920 769.8273 2022.8707 1991.7792 107.9177 -205975.8501 17909.1994 123.0325 0.0000 34105.6156 -148945.6076 297.8528 -183051.2232 -148846.5845 298.2530 -20.9618 16.5456 556539.1780 -42.3884 -42.4600 PRESSURE: 43960 -29.4183 -6.23558 -91.4084 -36.6338 -129.083 131.523 -22.6681 67.1159 -141.124 GPRESSURE: 43960 -36.0425 59.4654 -55.1239 -32.2317 -55.4858 132.923 6.19111 58.2779 -107.141 PRESSAVG: 43960 15.4677 58.1116 -222.873 -5.26362 44.0365 69.0619 -186.122 13.4203 90.3338 GPRESSAVG: 43960 14.0648 45.078 -225.623 0.104967 42.5358 86.6751 -186.748 7.98691 90.5841 TIMING: 43960 CPU: 132.436, 0.00287601/step Wall: 132.436, 0.00287601/step, 0.364326 hours remaining, 202.496094 MB of memory in use. ENERGY: 43960 719.9958 2019.8812 1983.7796 103.1213 -205776.9013 17730.8846 112.9435 0.0000 34170.5286 -148935.7667 298.4197 -183106.2953 -148842.8081 299.0123 -99.8751 -66.2231 556691.5142 49.9460 49.0616 PRESSURE: 44000 18.1228 112.604 -36.8305 164.491 19.623 -25.4049 19.1458 -92.5112 -6.67904 GPRESSURE: 44000 37.8217 92.1549 -39.1178 152.51 89.625 -15.669 -6.93863 -25.0101 -0.747215 PRESSAVG: 44000 -24.4169 110.703 -53.8985 119.991 157.235 -106.43 5.17067 -161.293 -108.576 GPRESSAVG: 44000 -29.5001 116.29 -54.7776 121.493 163.14 -116.777 8.40172 -153.613 -108.961 TIMING: 44000 CPU: 132.552, 0.0028888/step Wall: 132.552, 0.0028888/step, 0.365915 hours remaining, 202.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44000 716.6947 2000.4151 1971.3681 107.5483 -205618.7810 17550.6167 110.4487 0.0000 34202.6450 -148959.0445 298.7002 -183161.6895 -148861.0347 298.6479 10.3556 42.2331 557527.5379 8.0806 8.2264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44040 -133.576 -65.3911 29.0922 -3.11492 149.898 -20.001 111.326 -122.703 -52.651 GPRESSURE: 44040 -31.3464 -57.7177 51.826 6.23233 191.717 14.4291 55.723 -162.246 -85.3157 PRESSAVG: 44040 -23.1654 33.654 -121.158 101.235 74.6931 83.8023 -40.9849 -2.55274 -74.0018 GPRESSAVG: 44040 -16.2708 38.7444 -127.978 96.0826 75.7192 94.3703 -30.4288 -12.501 -81.3697 TIMING: 44040 CPU: 132.893, 0.00852779/step Wall: 132.893, 0.00852779/step, 1.08009 hours remaining, 202.496094 MB of memory in use. ENERGY: 44040 681.8059 2080.7642 2026.9649 131.7062 -205954.1543 17634.6263 110.0567 0.0000 34466.2159 -148822.0141 301.0020 -183288.2300 -148722.4563 299.5085 -12.1097 25.0183 557177.7797 -7.4914 -7.3071 PRESSURE: 44080 20.0268 -66.1837 170.421 -23.2051 79.7498 -52.7341 146.195 -114.545 -196.735 GPRESSURE: 44080 63.9054 -91.7034 74.5711 55.2066 82.487 -10.6423 172.059 -157.052 -151.491 PRESSAVG: 44080 -45.0378 -0.544552 -12.8231 48.9501 46.5799 -43.5466 23.1061 -113.323 -61.6121 GPRESSAVG: 44080 -42.3406 -16.4035 -12.2656 67.125 38.9959 -46.4681 18.36 -110.736 -58.5263 TIMING: 44080 CPU: 133.009, 0.00288923/step Wall: 133.009, 0.00288923/step, 0.365905 hours remaining, 202.496094 MB of memory in use. ENERGY: 44080 711.6105 2061.9863 1989.9713 111.8351 -205616.7574 17696.4276 108.0544 0.0000 34141.5491 -148795.3231 298.1666 -182936.8722 -148700.0156 299.2309 -32.3196 -1.6994 558210.7314 -20.0233 -20.6237 PRESSURE: 44120 -133.442 -4.69916 361.591 -3.50938 -49.1982 172.963 184.207 72.6134 -82.6863 GPRESSURE: 44120 -133.698 -92.9388 367.578 11.9632 6.40015 113.323 240.305 117.079 -34.0161 PRESSAVG: 44120 3.7546 -42.4118 240.905 -29.2698 -43.2609 10.5644 133.285 -77.842 -32.0043 GPRESSAVG: 44120 2.97343 -29.0492 254.984 -47.1159 -44.6944 -4.83467 124.268 -71.5292 -30.3219 TIMING: 44120 CPU: 133.125, 0.0029204/step Wall: 133.125, 0.0029204/step, 0.36982 hours remaining, 202.496094 MB of memory in use. ENERGY: 44120 741.2578 2102.6873 1981.9967 146.1810 -205634.4526 17626.0022 110.5859 0.0000 34084.1616 -148841.5801 297.6655 -182925.7417 -148738.6650 299.1575 -88.4422 -53.7712 557522.4681 -23.8369 -24.0143 PRESSURE: 44160 67.8357 4.8177 174.307 -10.1877 244.973 55.2592 -5.98584 -93.1974 452.345 GPRESSURE: 44160 116.591 -15.0668 110.451 44.9093 239.279 -0.826809 71.4493 -71.2428 513.389 PRESSAVG: 44160 -90.0823 -46.4782 215.348 -54.532 41.8959 50.5359 33.9792 -64.4449 73.1226 GPRESSAVG: 44160 -89.0187 -51.8368 198.14 -50.127 44.6721 63.1877 51.8136 -75.6461 71.3983 TIMING: 44160 CPU: 133.241, 0.00288685/step Wall: 133.241, 0.00288685/step, 0.36554 hours remaining, 202.496094 MB of memory in use. ENERGY: 44160 737.3752 2079.2769 1987.8530 117.8659 -206114.7013 17914.5029 114.0869 0.0000 34402.7693 -148760.9712 300.4479 -183163.7405 -148670.4356 299.9835 255.0514 289.7529 556200.6194 8.3121 9.0172 PRESSURE: 44200 -116.052 -33.0432 -141.215 -66.3919 -86.1521 82.911 -243.086 81.9193 144.685 GPRESSURE: 44200 -95.0243 -6.83729 -121.988 -136.217 -38.3198 66.145 -159.311 163.844 190.226 PRESSAVG: 44200 -313.308 64.8532 2.54789 42.7521 68.3092 134.854 -144.001 48.0905 257.41 GPRESSAVG: 44200 -314.526 63.4413 7.63157 45.07 72.2135 124.257 -151.111 58.9453 254.625 TIMING: 44200 CPU: 133.358, 0.00291762/step Wall: 133.358, 0.00291762/step, 0.369404 hours remaining, 202.496094 MB of memory in use. ENERGY: 44200 750.1139 2023.2211 1979.5985 105.6024 -205719.2937 17699.3996 114.6413 0.0000 34210.9634 -148835.7534 298.7729 -183046.7168 -148734.4677 299.0411 -19.1730 18.9607 557432.1780 4.1369 4.1042 PRESSURE: 44240 -128.353 95.6764 -149.408 133.253 -46.798 217.802 -250.638 252.635 -114.187 GPRESSURE: 44240 -104.65 89.9414 -129.154 81.7546 15.9539 214.689 -263.115 211.628 -101.799 PRESSAVG: 44240 23.8927 -11.6964 -0.0427848 -10.3973 -175.363 65.9649 -109.256 99.8967 73.0728 GPRESSAVG: 44240 22.1571 -4.53729 9.09828 -6.73979 -176.244 77.6727 -110.419 90.8205 75.3566 TIMING: 44240 CPU: 133.472, 0.00286539/step Wall: 133.472, 0.00286539/step, 0.362758 hours remaining, 202.496094 MB of memory in use. ENERGY: 44240 746.6611 2061.3306 2013.7348 114.4077 -205934.8135 17754.4516 109.2144 0.0000 34299.4238 -148835.5896 299.5454 -183135.0133 -148733.8952 299.3033 -96.4462 -63.4985 557593.1267 -26.1325 -26.2433 PRESSURE: 44280 -14.8789 -65.9971 -199.031 25.4658 91.4623 -156.867 -77.6126 -36.1287 -12.7743 GPRESSURE: 44280 138.629 -13.741 -124.573 69.1253 16.0499 -116.443 -79.7061 -19.4201 5.69828 PRESSAVG: 44280 -50.1707 38.5504 -90.3522 103.271 -64.5311 -42.0307 -83.7456 32.3143 95.5481 GPRESSAVG: 44280 -45.0419 39.204 -89.4799 90.8194 -69.8279 -53.5236 -99.8099 42.2995 94.9005 TIMING: 44280 CPU: 133.588, 0.00289941/step Wall: 133.588, 0.00289941/step, 0.367033 hours remaining, 202.496094 MB of memory in use. ENERGY: 44280 735.4424 2041.2547 2008.2430 113.3203 -205859.6699 17730.9673 111.2546 0.0000 34256.8954 -148862.2923 299.1740 -183119.1877 -148766.9610 299.7663 21.2697 53.4591 557577.5659 -6.3846 -6.6565 LDB: ============= START OF LOAD BALANCING ============== 136.997 LDB: ============== END OF LOAD BALANCING =============== 136.997 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 136.999 PRESSURE: 44320 -125.194 66.6606 -165.357 171.369 -30.7343 -42.2722 -66.2802 129.713 -62.8057 GPRESSURE: 44320 -61.963 -25.3701 -100.431 142.214 1.26844 -66.8795 -159.183 189.32 -65.5835 PRESSAVG: 44320 22.3391 -82.307 -229.869 21.2688 68.5247 -35.9641 -115.295 118.727 -169.386 GPRESSAVG: 44320 23.9842 -80.4287 -233.845 23.1061 71.4242 -27.5743 -105.082 114.447 -173.136 TIMING: 44320 CPU: 133.705, 0.0029271/step Wall: 133.705, 0.0029271/step, 0.370506 hours remaining, 203.972656 MB of memory in use. ENERGY: 44320 723.9913 2085.6801 2012.5618 120.6760 -206088.4843 17890.1683 129.2034 0.0000 34195.4395 -148930.7638 298.6373 -183126.2033 -148827.9106 299.7383 -72.9112 -42.0927 557699.1806 -26.1740 -25.9090 PRESSURE: 44360 -360.032 -223.953 -45.9775 -109.816 23.9342 -102.6 70.3561 110.972 -128.102 GPRESSURE: 44360 -267.837 -192.274 -15.658 -73.5103 25.9487 -68.013 70.4274 84.0641 -126.012 PRESSAVG: 44360 -17.1242 -100.367 -65.0456 9.79543 18.014 -137.925 43.6642 54.1342 -118.609 GPRESSAVG: 44360 -24.8308 -111.448 -56.7003 23.3864 18.5101 -135.283 36.6098 47.136 -113.361 TIMING: 44360 CPU: 133.82, 0.00286587/step Wall: 133.82, 0.00286587/step, 0.362723 hours remaining, 203.972656 MB of memory in use. ENERGY: 44360 753.4479 2070.5330 1995.6434 125.2340 -206126.5686 17926.3273 127.4542 0.0000 34267.7940 -148860.1347 299.2692 -183127.9287 -148763.4195 299.1031 -154.7334 -122.6333 558289.0257 -39.2396 -39.8938 LDB: ============= START OF LOAD BALANCING ============== 137.287 LDB: Largest compute 4820 load 0.028190 is 24.1% of average load 0.116904 LDB: Average compute 0.001712 is 1.5% of average load 0.116904 LDB: TIME 137.29 LOAD: AVG 0.116904 MAX 0.161627 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.973 MB LDB: TIME 137.29 LOAD: AVG 0.116904 MAX 0.161627 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.973 MB LDB: TIME 137.29 LOAD: AVG 0.116904 MAX 0.161627 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 137.292 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 137.296 PRESSURE: 44400 338.096 -229.148 -96.0806 -86.9378 195.98 -271.251 -62.0163 -64.1839 -42.3297 GPRESSURE: 44400 334.087 -195.852 -72.8632 -112.433 215.61 -290.106 -133.345 -26.3406 58.2408 PRESSAVG: 44400 24.7106 -176.206 -13.8403 -51.9424 80.8442 -114.442 67.4595 116.933 -100.549 GPRESSAVG: 44400 27.5665 -171.854 -25.2443 -67.3671 77.5022 -121.232 76.9955 124.85 -99.7441 TIMING: 44400 CPU: 133.945, 0.0031285/step Wall: 133.945, 0.0031285/step, 0.395929 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44400 735.6640 2059.3473 1994.2595 122.2458 -206324.6950 18015.7845 120.4989 0.0000 34425.2612 -148851.6337 300.6444 -183276.8950 -148759.2192 300.3622 163.9155 202.6462 556581.5470 1.6687 1.7749 PRESSURE: 44440 -317.57 -211.249 102.06 -88.869 115.696 -58.8424 107.708 52.1301 267.232 GPRESSURE: 44440 -299.475 -266.366 35.8769 -78.1887 139.928 -101.548 199.288 65.9278 320.416 PRESSAVG: 44440 -126.786 -264.639 42.4354 -119.486 204.724 -172.692 39.4917 -16.5232 73.2812 GPRESSAVG: 44440 -133.55 -270.752 39.2189 -108.178 211.134 -177.767 43.6265 -6.29872 72.2049 TIMING: 44440 CPU: 134.062, 0.0029352/step Wall: 134.062, 0.0029352/step, 0.371433 hours remaining, 205.457031 MB of memory in use. ENERGY: 44440 766.6403 2051.4983 1999.7546 118.4673 -205960.7000 17716.0270 112.3813 0.0000 34342.1686 -148853.7626 299.9187 -183195.9312 -148760.3112 300.2360 21.7861 53.6228 556648.6884 50.4064 49.9298 PRESSURE: 44480 67.8965 -36.0356 -139.704 -6.64817 -98.122 -72.271 -70.1344 -2.89722 -3.15968 GPRESSURE: 44480 29.2396 -137.585 -97.3702 -12.2092 -70.2279 -158.555 -65.606 43.1875 100.686 PRESSAVG: 44480 -140.92 -97.9764 16.9125 -17.5416 2.83344 -19.1994 56.69 52.4317 104.913 GPRESSAVG: 44480 -133.645 -95.5438 22.5839 -22.2289 -4.4 -14.3923 52.2431 43.5641 105.709 TIMING: 44480 CPU: 134.178, 0.00290061/step Wall: 134.178, 0.00290061/step, 0.367024 hours remaining, 205.457031 MB of memory in use. ENERGY: 44480 764.5537 2066.4165 1965.5548 116.0402 -206131.5424 17759.8710 121.3854 0.0000 34410.7118 -148927.0088 300.5173 -183337.7207 -148834.2325 300.4173 -11.1284 19.8994 556625.2365 -11.0577 -10.7787 PRESSURE: 44520 87.3074 -17.9014 -158.25 -65.6202 -129.13 -16.6669 -78.4532 66.3011 182.269 GPRESSURE: 44520 122.018 -5.42101 -62.4759 -42.4371 -101.787 -71.1687 -63.2223 97.6246 212.248 PRESSAVG: 44520 93.7931 -7.82054 -51.8981 -34.3039 22.2344 -65.9022 15.3496 11.9157 46.4972 GPRESSAVG: 44520 92.8091 -0.00782368 -52.7176 -41.7172 26.1568 -63.2164 19.6988 21.6063 42.5541 TIMING: 44520 CPU: 134.295, 0.00291157/step Wall: 134.295, 0.00291157/step, 0.368378 hours remaining, 205.457031 MB of memory in use. ENERGY: 44520 740.8986 2081.5348 1991.3856 120.1095 -206229.5887 17964.9459 127.4908 0.0000 34425.0598 -148778.1637 300.6426 -183203.2235 -148687.2317 300.0862 46.8155 77.4932 556547.4295 54.1749 53.8400 PRESSURE: 44560 -152.898 10.2302 -130.328 -28.2933 -469.085 -158.942 -84.3075 -77.4396 -387.017 GPRESSURE: 44560 -70.303 45.7037 -139.233 -55.7929 -471.701 -202.035 -40.5422 5.16043 -351.726 PRESSAVG: 44560 -14.6186 -16.9216 -161.707 -54.0652 -52.5525 -55.7505 -85.5423 26.6365 68.7995 GPRESSAVG: 44560 -13.7859 -25.8522 -152.21 -47.0758 -50.4569 -44.195 -92.649 20.7448 67.4363 TIMING: 44560 CPU: 134.41, 0.00288152/step Wall: 134.41, 0.00288152/step, 0.364544 hours remaining, 205.457031 MB of memory in use. ENERGY: 44560 723.7321 2036.5553 1999.8855 130.4028 -205526.8394 17381.3209 113.6291 0.0000 34483.6563 -148657.6574 301.1543 -183141.3137 -148565.6382 300.7193 -336.3336 -297.9101 558101.0012 0.5428 1.0645 PRESSURE: 44600 -90.0256 45.391 -169.249 8.13783 233.488 -171.457 -144.682 -92.9841 95.3039 GPRESSURE: 44600 -21.3824 88.1474 -101.614 -17.7457 264.877 -182.958 -198.383 -191.068 96.1543 PRESSAVG: 44600 -47.0979 104.657 -93.352 65.8234 76.203 -118.237 -65.8429 -26.9364 17.5303 GPRESSAVG: 44600 -47.5357 109.161 -108.378 53.7254 77.7404 -125.668 -57.8263 -29.1977 16.1682 TIMING: 44600 CPU: 134.525, 0.00285961/step Wall: 134.525, 0.00285961/step, 0.36174 hours remaining, 205.457031 MB of memory in use. ENERGY: 44600 754.5161 2088.2572 2014.2599 118.8886 -206239.6097 18049.0650 121.2485 0.0000 34476.9169 -148616.4575 301.0955 -183093.3744 -148520.7225 300.9678 79.5886 113.2163 557207.5787 15.5451 15.4576 PRESSURE: 44640 -56.6939 69.9675 -54.3958 32.5344 -79.917 -35.1328 9.17171 2.1224 -109.365 GPRESSURE: 44640 38.0624 6.26659 -34.5221 100.563 -79.5739 16.129 47.2332 18.0679 -95.8458 PRESSAVG: 44640 -26.159 0.485794 -73.6204 -33.7134 123.519 -11.5182 -20.4152 49.7043 -114.013 GPRESSAVG: 44640 -26.7 -5.41675 -68.5606 -16.538 117.099 -18.3155 -15.3097 55.0545 -107.727 TIMING: 44640 CPU: 134.64, 0.00287853/step Wall: 134.64, 0.00287853/step, 0.364102 hours remaining, 205.457031 MB of memory in use. ENERGY: 44640 750.4184 2101.0544 1989.5916 99.0590 -205872.2838 17843.6356 123.0911 0.0000 34295.2761 -148670.1576 299.5092 -182965.4337 -148581.5267 301.0564 -81.9919 -45.7858 557568.4132 -5.5510 -5.7760 PRESSURE: 44680 82.3155 132.596 9.11626 40.6562 -94.9705 95.2061 -16.2144 9.03006 -120.985 GPRESSURE: 44680 176.956 117.853 62.6552 7.18256 -98.4904 136.825 10.8642 -53.7337 -106.134 PRESSAVG: 44680 47.1112 89.5431 8.84596 23.2124 27.7777 76.789 26.9189 53.9114 -4.19563 GPRESSAVG: 44680 51.1677 93.781 8.2244 20.0474 32.1719 73.8563 20.9939 50.9294 -11.6665 TIMING: 44680 CPU: 134.755, 0.00288155/step Wall: 134.755, 0.00288154/step, 0.364451 hours remaining, 205.457031 MB of memory in use. ENERGY: 44680 725.4932 2096.1757 2003.9876 115.4013 -205771.0624 17776.3351 116.3323 0.0000 34263.7279 -148673.6092 299.2337 -182937.3371 -148575.6138 301.0021 -44.5467 -9.2226 557455.0070 23.5644 23.8910 PRESSURE: 44720 -283.518 110.684 181.101 25.6961 -32.1431 324.72 169.413 206.068 -287.82 GPRESSURE: 44720 -231.534 134.77 167.19 -15.3367 -29.0159 351.824 202.274 173.405 -233.124 PRESSAVG: 44720 112.492 32.9204 33.0222 -57.1999 45.0805 57.0227 1.89545 -56.8523 -174.943 GPRESSAVG: 44720 115.704 33.6127 33.0814 -60.0794 42.992 60.8013 -2.73003 -59.0146 -175.732 TIMING: 44720 CPU: 134.87, 0.00287292/step Wall: 134.87, 0.00287292/step, 0.363329 hours remaining, 205.457031 MB of memory in use. ENERGY: 44720 738.0949 2117.9233 2009.5716 125.8428 -205788.7147 17558.8232 116.3083 0.0000 34421.2972 -148700.8536 300.6097 -183122.1508 -148608.1365 299.6759 -201.1603 -164.5583 558063.7798 -5.7901 -5.6787 PRESSURE: 44760 -44.7252 -35.677 -69.266 -78.5537 -24.9298 225.621 -14.8712 143.69 137.216 GPRESSURE: 44760 -32.4018 -88.7935 -50.8853 -1.38592 9.43922 194.988 48.5247 181.916 198.502 PRESSAVG: 44760 20.0262 98.2349 -22.5886 26.8679 125.878 229.757 -3.51941 135.325 -110.811 GPRESSAVG: 44760 13.6979 90.5522 -14.1141 35.3467 128.93 231.021 -5.11859 140.877 -107.653 TIMING: 44760 CPU: 134.985, 0.00286869/step Wall: 134.985, 0.00286869/step, 0.362761 hours remaining, 205.457031 MB of memory in use. ENERGY: 44760 707.4692 2044.8302 1981.8719 108.0813 -206193.8779 17931.7289 111.3533 0.0000 34626.2967 -148682.2465 302.4001 -183308.5432 -148582.2868 300.8185 22.5203 58.5132 558612.5113 11.6977 11.6585 PRESSURE: 44800 -20.9463 -10.0087 -43.9984 7.82412 31.5398 35.9021 -20.293 -25.5229 43.7686 GPRESSURE: 44800 27.2158 26.7294 -86.474 -61.4366 26.7723 -21.6514 40.1834 70.365 106.451 PRESSAVG: 44800 -91.4745 -21.8675 -34.3908 -34.155 -22.7752 83.4223 6.66753 8.43543 21.6757 GPRESSAVG: 44800 -89.4138 -16.205 -32.9978 -45.4166 -22.5123 88.0748 0.979292 -5.80908 19.6513 TIMING: 44800 CPU: 135.1, 0.00288897/step Wall: 135.1, 0.00288897/step, 0.365295 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 44800 745.4714 2060.1126 2019.5336 114.6661 -206200.9014 17951.0363 109.3581 0.0000 34540.0732 -148660.6500 301.6471 -183200.7232 -148564.8561 301.2949 18.1207 53.4798 557627.3596 -30.8580 -30.7583 PRESSURE: 44840 -60.4053 -4.25114 42.7971 59.0107 -146.412 121.749 57.4252 161.41 118.719 GPRESSURE: 44840 -73.0152 -13.3842 62.4317 191.057 -53.1895 204.473 38.5752 114.379 146.792 PRESSAVG: 44840 13.4811 18.5857 37.5959 61.4827 81.8038 109.364 56.4236 102.229 -33.5272 GPRESSAVG: 44840 4.70984 25.748 38.203 70.7894 82.5668 94.5443 59.3738 114.06 -26.7548 TIMING: 44840 CPU: 135.215, 0.00286103/step Wall: 135.215, 0.00286103/step, 0.361729 hours remaining, 205.457031 MB of memory in use. ENERGY: 44840 722.9524 2025.9533 1991.1126 118.0776 -205907.4213 17728.7553 116.9219 0.0000 34478.6144 -148725.0338 301.1103 -183203.6481 -148623.5919 300.2225 -29.3659 6.8623 557702.2533 20.5859 20.1740 PRESSURE: 44880 -126.43 -26.0229 -50.2039 82.1595 220.522 -83.7514 -117.492 -28.5366 2.54615 GPRESSURE: 44880 -30.3068 -70.6122 -92.2249 90.2532 223.773 71.3931 -128.121 -33.8465 1.6245 PRESSAVG: 44880 -94.6145 -43.4923 -73.9136 39.0732 -144.861 56.9582 -112.097 112.527 182.968 GPRESSAVG: 44880 -87.4747 -47.3385 -82.5381 38.2638 -149.917 73.7572 -108.469 116.684 180.316 TIMING: 44880 CPU: 135.331, 0.00290082/step Wall: 135.331, 0.00290082/step, 0.366728 hours remaining, 205.457031 MB of memory in use. ENERGY: 44880 747.0692 2116.5350 1996.6454 103.7050 -206014.8952 17910.0485 115.8657 0.0000 34406.0100 -148619.0163 300.4762 -183025.0263 -148518.6033 300.4286 32.2128 65.0303 557716.0368 -18.8357 -19.0252 PRESSURE: 44920 11.8364 66.2789 101.583 166.109 -129.885 -131.469 85.9276 -162.613 -158.916 GPRESSURE: 44920 25.2426 16.3752 164.772 225.368 -70.5957 -135.767 21.7124 -212.04 -130.288 PRESSAVG: 44920 -45.9027 -28.8797 146.048 88.986 82.5718 -32.9617 105.131 -17.8546 0.354985 GPRESSAVG: 44920 -48.8172 -29.0785 149.295 84.7043 84.7018 -47.9136 101.811 -18.4886 1.59859 TIMING: 44920 CPU: 135.448, 0.00292087/step Wall: 135.448, 0.00292087/step, 0.36923 hours remaining, 205.457031 MB of memory in use. ENERGY: 44920 721.0995 2073.9317 1994.9289 110.0001 -205574.8773 17511.3875 116.5576 0.0000 34331.5449 -148715.4271 299.8259 -183046.9720 -148617.1468 300.1606 -92.3214 -58.5470 558089.0183 12.3414 12.4944 PRESSURE: 44960 334.175 -5.94289 -121.686 52.6634 -11.0439 87.9158 -81.069 -28.6089 227.15 GPRESSURE: 44960 381.484 -14.7895 -193.501 53.7514 51.7986 129.337 2.00857 -5.78207 212.283 PRESSAVG: 44960 224.628 37.0925 -20.6853 123.69 -52.9536 28.1649 4.50139 -37.7169 6.63321 GPRESSAVG: 44960 226.998 36.1903 -19.7082 122.806 -54.3796 27.0977 0.716123 -25.9963 5.17005 TIMING: 44960 CPU: 135.562, 0.00287233/step Wall: 135.562, 0.00287233/step, 0.363063 hours remaining, 205.457031 MB of memory in use. ENERGY: 44960 714.7643 2075.6293 1999.8756 110.4105 -206014.5405 17943.6114 110.5119 0.0000 34318.8423 -148740.8952 299.7150 -183059.7375 -148641.6614 300.0161 183.4270 215.1887 556650.4036 59.4360 59.2629 PRESSURE: 45000 114.163 141.022 -222.444 79.7934 -67.3973 201.188 -141.734 14.7361 64.4506 GPRESSURE: 45000 167.565 163.903 -229.473 87.9881 -43.62 133.991 -126.377 41.667 102.127 PRESSAVG: 45000 107.23 37.8769 -107.416 38.4686 -47.8633 144.76 -32.1109 -17.7697 -84.1371 GPRESSAVG: 45000 111.659 33.4589 -112.442 42.1588 -47.9371 149.113 -29.914 -26.6742 -88.3797 TIMING: 45000 CPU: 135.68, 0.00294853/step Wall: 135.68, 0.00294852/step, 0.372661 hours remaining, 205.457031 MB of memory in use. ENERGY: 45000 722.0492 2071.0432 1964.8194 114.2188 -206266.0453 17932.2171 116.6446 0.0000 34627.3921 -148717.6610 302.4096 -183345.0530 -148622.4026 300.5320 37.0720 75.3576 557286.0030 -8.2567 -8.2193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 45040 71.5756 123.255 27.3577 4.4867 -68.3063 39.1282 122.858 -41.4833 125.269 GPRESSURE: 45040 160.943 69.24 74.5116 -91.5537 -79.9556 25.1323 108.814 24.6254 146.893 PRESSAVG: 45040 68.7834 116.603 -95.6431 12.6137 -49.9017 144.11 -13.0731 13.3155 -46.5019 GPRESSAVG: 45040 61.7131 116.12 -96.8481 10.0164 -45.8028 152.46 -11.0121 13.091 -43.9754 TIMING: 45040 CPU: 135.882, 0.00504116/step Wall: 135.882, 0.00504116/step, 0.63709 hours remaining, 205.457031 MB of memory in use. ENERGY: 45040 726.0843 2030.3048 1995.5038 120.5741 -206046.2251 17933.3632 107.3835 0.0000 34376.2826 -148756.7289 300.2166 -183133.0114 -148658.0384 300.7514 42.8462 75.9603 557129.8744 -9.2067 -9.3550 PRESSURE: 45080 -81.8974 97.956 -46.1821 40.8927 -89.0221 -64.7897 25.6613 -72.401 -150.483 GPRESSURE: 45080 -50.8008 110.743 -49.7255 85.2349 -90.5721 -16.7463 10.7464 -113.35 -79.2844 PRESSAVG: 45080 107.173 126.907 -131.124 29.0165 -65.9485 66.9586 -54.0286 14.7627 -77.371 GPRESSAVG: 45080 109.681 137.111 -129.469 29.1883 -68.6803 58.9824 -46.3606 15.1416 -74.0322 TIMING: 45080 CPU: 135.999, 0.00291544/step Wall: 135.999, 0.00291544/step, 0.368414 hours remaining, 205.457031 MB of memory in use. ENERGY: 45080 746.0467 2018.8731 2004.9128 128.2118 -205690.1106 17598.5123 102.3742 0.0000 34270.8484 -148820.3314 299.2958 -183091.1798 -148726.5202 300.3662 -107.1342 -73.5524 556990.2147 -12.0488 -11.0104 PRESSURE: 45120 208.396 278.045 -133.546 305.995 -128.181 -70.147 -137.991 -81.3443 435.238 GPRESSURE: 45120 228.65 243.112 -97.3639 259.032 -63.9084 -80.0328 -67.5364 -109.989 449.218 PRESSAVG: 45120 43.6377 90.6246 -36.6319 82.2088 -11.5084 21.3918 18.7142 20.3552 60.9819 GPRESSAVG: 45120 50.3752 82.5916 -44.1535 84.2277 -11.0954 24.6231 19.9558 18.1588 54.2545 TIMING: 45120 CPU: 136.114, 0.00287578/step Wall: 136.114, 0.00287578/step, 0.363371 hours remaining, 205.457031 MB of memory in use. ENERGY: 45120 692.7885 2087.8183 1958.8300 112.3509 -206269.1079 17974.7256 110.1767 0.0000 34488.9073 -148843.5107 301.2002 -183332.4181 -148747.9775 300.7080 171.8175 204.6533 556573.4579 31.0371 31.1781 PRESSURE: 45160 38.8622 -153.822 -75.9668 -79.1241 168.342 35.872 -79.8711 4.76495 356.183 GPRESSURE: 45160 99.8537 -121.522 -147.121 9.45942 154.315 21.5678 -2.4846 2.1962 420.843 PRESSAVG: 45160 -122.883 -25.7502 -59.8307 20.3572 35.3607 32.0752 -81.6649 -12.4604 81.3541 GPRESSAVG: 45160 -125.38 -18.2614 -54.9295 26.6415 29.1827 28.5615 -86.2269 -15.4456 91.318 TIMING: 45160 CPU: 136.23, 0.00290323/step Wall: 136.23, 0.00290323/step, 0.366806 hours remaining, 205.457031 MB of memory in use. ENERGY: 45160 706.9922 2075.0446 1973.0260 114.6688 -206220.9463 18096.4547 118.3935 0.0000 34245.6674 -148890.6990 299.0759 -183136.3665 -148793.4900 298.8854 187.7958 225.0038 556845.8083 -2.0559 -1.6264 PRESSURE: 45200 102.673 -110.746 110.789 18.1566 -177.852 99.1161 75.3113 146.554 52.4824 GPRESSURE: 45200 110.245 -154.944 108.803 28.4832 -127.546 38.0549 95.0254 87.7921 102.282 PRESSAVG: 45200 55.782 -2.64406 114.938 105.624 -137.009 -12.1052 99.2063 16.2073 -108.65 GPRESSAVG: 45200 49.3634 -15.3006 126.556 109.906 -125.218 -13.2607 99.8662 18.1126 -114.567 TIMING: 45200 CPU: 136.347, 0.00292748/step Wall: 136.347, 0.00292748/step, 0.369839 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45200 726.6369 2037.1763 2005.8589 109.0185 -205954.5299 17817.4940 125.8930 0.0000 34184.6393 -148947.8130 298.5430 -183132.4523 -148858.9184 299.1506 -7.5654 28.3272 558112.8211 -63.2924 -63.4739 PRESSURE: 45240 205.674 -241.443 157.165 -139.203 -144.805 -79.8679 4.49207 -97.0342 -58.3254 GPRESSURE: 45240 247.582 -303.317 196.734 -89.3016 -118.26 -69.8559 99.1571 -96.4312 -30.032 PRESSAVG: 45240 74.9609 -156.273 51.3951 -31.433 22.3573 -35.1512 -26.7398 -29.9884 -34.5381 GPRESSAVG: 45240 80.6286 -147.136 48.7811 -36.0188 13.8198 -25.1324 -28.6043 -33.0408 -32.4904 TIMING: 45240 CPU: 136.463, 0.00289998/step Wall: 136.463, 0.00289998/step, 0.366332 hours remaining, 205.457031 MB of memory in use. ENERGY: 45240 685.5508 2052.3258 1975.4705 121.0852 -206253.4209 17972.2559 109.4885 0.0000 34353.8897 -148983.3545 300.0211 -183337.2442 -148886.1798 299.8830 0.8477 33.0965 557774.2347 20.9267 20.6527 PRESSURE: 45280 124.585 -64.8465 134.956 18.3112 28.399 -58.6877 -54.1255 -29.396 -70.7321 GPRESSURE: 45280 127.281 -56.3323 83.4648 24.332 88.362 -40.0613 -58.6591 14.1524 -41.9469 PRESSAVG: 45280 106.058 -112.072 187.274 -24.7573 -114.107 58.8567 4.03666 47.8716 -132.153 GPRESSAVG: 45280 101.455 -110.587 181.998 -33.1319 -107.114 57.5506 0.410587 48.38 -132.845 TIMING: 45280 CPU: 136.578, 0.00287374/step Wall: 136.578, 0.00287373/step, 0.362985 hours remaining, 205.457031 MB of memory in use. ENERGY: 45280 735.2318 2065.3680 1992.4161 119.7364 -206194.7701 17915.3431 111.8319 0.0000 34307.7648 -148947.0782 299.6182 -183254.8430 -148857.4245 299.1038 27.4173 57.8988 558530.5385 -46.7342 -46.1676 PRESSURE: 45320 29.7193 -4.74398 158.933 27.5432 -89.5328 4.09425 37.8095 82.9569 -187.855 GPRESSURE: 45320 39.4254 31.8715 146.505 -20.0489 -45.9044 93.0911 13.0584 66.7758 -137.204 PRESSAVG: 45320 19.2564 -54.2139 82.271 11.7696 114.582 -68.3372 -78.626 10.131 -120.21 GPRESSAVG: 45320 16.3979 -53.0988 80.7134 15.2066 115.856 -66.3268 -69.181 7.61869 -120.252 TIMING: 45320 CPU: 136.693, 0.00287757/step Wall: 136.693, 0.00287757/step, 0.363438 hours remaining, 205.457031 MB of memory in use. ENERGY: 45320 719.5296 2000.9077 1984.4457 118.6476 -206106.4000 17916.6323 105.9272 0.0000 34369.5139 -148890.7959 300.1575 -183260.3099 -148794.9175 299.5942 -82.5560 -47.8945 558805.9069 4.5426 4.0008 PRESSURE: 45360 -218.642 -251.654 2.10458 -286.343 45.8237 148.348 12.3105 216.007 -183.712 GPRESSURE: 45360 -169.624 -284.439 -82.6917 -242.454 114.974 -8.62268 124.525 248.702 -208.162 PRESSAVG: 45360 -12.7578 -43.3852 23.051 -50.514 98.4753 -91.0383 -28.7508 -11.4688 24.0515 GPRESSAVG: 45360 2.11712 -47.1316 20.5989 -42.5812 90.7534 -85.9631 -28.9856 -10.7267 17.4287 TIMING: 45360 CPU: 136.809, 0.00289905/step Wall: 136.809, 0.00289905/step, 0.366118 hours remaining, 205.457031 MB of memory in use. ENERGY: 45360 718.2553 2096.5497 2018.2300 101.4184 -205925.9765 17614.7355 100.8604 0.0000 34374.5242 -148901.4029 300.2013 -183275.9272 -148800.4990 299.8517 -118.8432 -87.6042 558746.9761 36.5896 36.7664 PRESSURE: 45400 -206.676 73.4826 39.392 -0.857595 -48.7897 -154.976 98.7481 -153.694 13.4939 GPRESSURE: 45400 -161.537 66.9326 -29.2829 -34.9008 -27.5638 -80.3896 105.863 -146.578 52.3696 PRESSAVG: 45400 -53.4443 41.8791 36.3989 -7.97305 43.73 -8.25833 66.2547 23.7701 -4.15305 GPRESSAVG: 45400 -66.5295 37.1255 38.1227 -21.602 52.2626 -12.1481 52.2797 26.5812 0.458654 TIMING: 45400 CPU: 136.924, 0.00288509/step Wall: 136.924, 0.00288509/step, 0.364323 hours remaining, 205.457031 MB of memory in use. ENERGY: 45400 743.6891 2045.1998 2001.9751 110.6922 -205811.2174 17650.8862 106.3418 0.0000 34210.2710 -148942.1621 298.7668 -183152.4331 -148852.3136 299.3568 -80.6573 -45.5771 558661.0093 -4.6225 -4.6028 PRESSURE: 45440 22.8698 69.7493 -178.337 -35.2674 145.46 -117.863 -151.062 -114.897 -153.384 GPRESSURE: 45440 42.1675 93.4415 -148.693 -103.603 227.007 -114.513 -108.789 -64.0411 -131.295 PRESSAVG: 45440 -69.3688 84.0616 -99.1301 -15.9622 135.218 -10.7089 -36.4503 -32.0157 0.123883 GPRESSAVG: 45440 -59.719 94.4924 -98.4159 -14.2493 130.81 -10.2211 -27.9218 -33.9937 -6.30682 TIMING: 45440 CPU: 137.042, 0.00293307/step Wall: 137.042, 0.00293307/step, 0.370349 hours remaining, 205.457031 MB of memory in use. ENERGY: 45440 715.8674 2034.7377 1981.5624 95.4219 -206041.9423 17938.9529 104.9786 0.0000 34153.4823 -149016.9393 298.2709 -183170.4216 -148916.2371 299.1379 4.9818 45.9596 558251.5772 21.9909 21.5948 PRESSURE: 45480 -163.379 142.59 83.7697 80.5936 -168.171 -293.711 35.1777 -326.722 -178.126 GPRESSURE: 45480 -172.042 115.145 32.5819 19.7779 -111.839 -203.6 46.9765 -301.146 -124.574 PRESSAVG: 45480 -16.8131 71.9852 -32.5919 -12.3482 116.023 -163.555 -34.6987 -154.901 -92.2668 GPRESSAVG: 45480 -16.8571 62.0406 -26.4088 -6.34196 112.317 -167.501 -40.3287 -152.146 -87.6979 TIMING: 45480 CPU: 137.159, 0.00292616/step Wall: 137.159, 0.00292616/step, 0.369444 hours remaining, 205.457031 MB of memory in use. ENERGY: 45480 765.2194 2061.8720 2010.5131 117.5622 -205980.6594 17810.1388 117.2196 0.0000 34035.0530 -149063.0813 297.2366 -183098.1343 -148964.2539 298.7675 -169.8918 -136.1519 558427.1743 2.3145 2.5875 PRESSURE: 45520 -461.742 21.4212 59.8502 22.0701 -338.773 -168.02 -66.1243 -239.299 -304.274 GPRESSURE: 45520 -439.393 157.318 94.011 24.0331 -308.604 -157.222 -34.3624 -220.197 -247.959 PRESSAVG: 45520 17.8988 14.9203 51.3121 -21.3621 -23.0486 -60.619 -32.169 -131.415 -32.1719 GPRESSAVG: 45520 11.8268 13.9456 43.684 -22.0409 -18.5722 -66.7071 -27.7894 -127.533 -30.5044 TIMING: 45520 CPU: 137.275, 0.00290765/step Wall: 137.275, 0.00290765/step, 0.367075 hours remaining, 205.457031 MB of memory in use. ENERGY: 45520 729.2894 2066.7245 1989.7827 107.5307 -205487.8555 17438.3825 125.0040 0.0000 33941.4904 -149089.6513 296.4195 -183031.1416 -148994.4112 298.3855 -368.2631 -331.9853 559235.8787 -12.4406 -12.4166 PRESSURE: 45560 95.4334 -91.2083 -63.5409 -26.8788 -213.933 20.9982 -145.013 -2.80307 -156.645 GPRESSURE: 45560 125.806 -88.5718 -21.6583 -91.5959 -194.158 34.4787 -169.923 90.0484 -87.1392 PRESSAVG: 45560 -5.22972 34.3393 8.81581 74.0775 -96.0388 -154.127 -105.898 -198.72 54.7107 GPRESSAVG: 45560 -5.43441 44.4891 5.77264 62.9096 -95.4784 -154.572 -102.877 -193.311 52.8692 TIMING: 45560 CPU: 137.391, 0.00290612/step Wall: 137.391, 0.00290612/step, 0.366849 hours remaining, 205.457031 MB of memory in use. ENERGY: 45560 736.0760 2066.5121 1999.9153 118.9119 -206164.8690 17884.1530 118.2805 0.0000 34118.0940 -149122.9262 297.9618 -183241.0202 -149027.4820 298.5327 -91.7148 -51.8306 557405.6520 -15.5193 -16.0146 PRESSURE: 45600 -110.731 -127.917 -123.158 -97.6509 -135.695 251.104 -127.783 218.493 -330.106 GPRESSURE: 45600 -54.4446 -151.933 -121.94 18.772 -84.7706 201.48 -186.832 114.131 -342.313 PRESSAVG: 45600 108.846 -117.094 53.6176 -70.0034 47.0465 148.22 10.4738 124.366 -120.754 GPRESSAVG: 45600 114.926 -129.101 59.1699 -58.621 48.0583 162.259 -1.21942 110.473 -127.267 TIMING: 45600 CPU: 137.508, 0.00292417/step Wall: 137.508, 0.00292418/step, 0.369096 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45600 702.3810 2021.5020 2005.3622 119.0723 -205871.4288 17692.6964 117.9434 0.0000 34106.4119 -149106.0595 297.8598 -183212.4714 -149010.9442 298.9343 -192.1773 -160.5095 557890.4387 11.7128 11.9057 PRESSURE: 45640 -85.7439 31.6262 -25.3473 46.7727 -244.803 -48.5849 -6.99493 -43.9113 -50.8464 GPRESSURE: 45640 -56.926 43.3558 -61.5545 60.1194 -227.523 -87.2126 -53.4456 35.4103 18.4885 PRESSAVG: 45640 25.959 9.89435 -47.8098 42.7132 31.4375 95.1645 -38.1556 80.1356 -54.3605 GPRESSAVG: 45640 23.0114 12.088 -43.7712 37.3967 28.0177 90.0066 -40.1963 83.8858 -47.5896 TIMING: 45640 CPU: 137.625, 0.00290929/step Wall: 137.625, 0.00290929/step, 0.367185 hours remaining, 205.457031 MB of memory in use. ENERGY: 45640 737.4803 2069.1707 1976.7277 117.4469 -205918.0467 17626.2178 114.8536 0.0000 34171.2504 -149104.8994 298.4260 -183276.1498 -149004.2752 298.8555 -127.1310 -88.6536 557464.5531 1.0120 1.1465 PRESSURE: 45680 78.1497 -18.8593 -28.5582 -67.0143 5.63464 122.961 37.0049 154.342 167.216 GPRESSURE: 45680 104.825 46.6258 -113.112 -144.07 43.2501 78.0874 92.2304 110.61 191.057 PRESSAVG: 45680 -18.5896 -42.767 -63.1836 -57.1476 -24.0389 85.0516 -11.3152 110.95 97.4858 GPRESSAVG: 45680 -19.2625 -35.558 -73.0276 -60.1299 -23.8518 85.3127 4.1255 105.123 97.7685 TIMING: 45680 CPU: 137.741, 0.00290815/step Wall: 137.741, 0.00290815/step, 0.367009 hours remaining, 205.457031 MB of memory in use. ENERGY: 45680 750.0657 2062.9133 1985.1977 116.8546 -205989.5273 17784.5738 114.2216 0.0000 34052.9761 -149122.7247 297.3931 -183175.7008 -149030.9454 298.5406 83.6669 113.0441 557106.5850 18.2858 18.2180 PRESSURE: 45720 -127.773 -13.6729 68.9668 -46.0509 -238.948 92.8722 65.9798 55.2457 161.045 GPRESSURE: 45720 -63.2129 -29.356 72.5122 -17.307 -201.417 105.726 33.1382 57.4073 153.454 PRESSAVG: 45720 -104.009 17.3355 9.08607 -35.9355 -255.927 125.937 42.8202 121.788 127.337 GPRESSAVG: 45720 -106.445 13.1712 24.0606 -34.8502 -254.52 120.569 38.8932 127.538 128.746 TIMING: 45720 CPU: 137.857, 0.00290985/step Wall: 137.857, 0.00290985/step, 0.367191 hours remaining, 205.457031 MB of memory in use. ENERGY: 45720 746.3777 2010.7180 1966.5398 107.5603 -205977.4129 17717.8687 110.4612 0.0000 34137.6173 -149180.2699 298.1323 -183317.8872 -149083.7855 298.1985 -68.5586 -37.0584 557685.8096 -77.5332 -77.4065 PRESSURE: 45760 3.15055 -211.449 109.505 -186.625 -21.8033 85.1477 110.69 14.0953 173.897 GPRESSURE: 45760 59.4879 -202.204 103.83 -214.835 -45.753 115.265 200.765 60.4568 239.244 PRESSAVG: 45760 39.4276 -65.5483 36.3473 -69.8975 -44.7227 -15.0558 14.9907 -64.5748 155.438 GPRESSAVG: 45760 41.5339 -63.9301 32.3685 -65.5127 -43.4313 -9.41069 15.7998 -61.7928 150.04 TIMING: 45760 CPU: 137.974, 0.00291848/step Wall: 137.974, 0.00291848/step, 0.368248 hours remaining, 205.457031 MB of memory in use. ENERGY: 45760 698.2148 2018.4148 1990.3435 103.6493 -206045.0557 17822.5803 100.1328 0.0000 34128.8903 -149182.8299 298.0561 -183311.7202 -149088.9605 299.1256 51.7481 84.3264 557031.1473 50.0477 49.3807 PRESSURE: 45800 86.8583 -83.5835 -149.893 -25.5053 -66.7271 -64.6512 -145.52 -145.661 217.172 GPRESSURE: 45800 127.202 -118.911 -99.636 -37.5737 -88.669 -111.453 -110.347 -177.18 293.17 PRESSAVG: 45800 -54.3104 -118.394 -58.6557 -65.6116 -40.266 23.3008 -44.7467 -63.2541 20.8461 GPRESSAVG: 45800 -55.402 -121.547 -64.226 -64.1042 -40.7473 15.6767 -36.3262 -65.1657 22.49 TIMING: 45800 CPU: 138.09, 0.00290063/step Wall: 138.09, 0.00290064/step, 0.365964 hours remaining, 205.457031 MB of memory in use. ENERGY: 45800 725.8932 2048.1793 1972.8414 123.8055 -206340.5787 17916.6045 117.7399 0.0000 34260.0084 -149175.5064 299.2012 -183435.5148 -149088.6496 298.6774 79.1009 110.5675 556662.1316 -24.5768 -24.5531 PRESSURE: 45840 -27.0864 -38.12 -55.939 71.7053 -176.658 -5.34359 -74.0679 5.77657 -108.442 GPRESSURE: 45840 -32.678 -90.2125 -93.8497 130.884 -137.151 -56.1751 -167.513 -37.1818 -40.2972 PRESSAVG: 45840 7.84114 -81.2716 -139.517 3.01632 -57.3569 -87.4902 -132.272 -117.936 79.1068 GPRESSAVG: 45840 7.2654 -76.847 -142.135 3.09026 -60.1166 -85.7913 -133.356 -122.701 82.7532 TIMING: 45840 CPU: 138.207, 0.00292559/step Wall: 138.207, 0.00292559/step, 0.369079 hours remaining, 205.457031 MB of memory in use. ENERGY: 45840 742.9306 2036.6907 1989.3377 113.3938 -206021.0469 17592.6595 115.2380 0.0000 34174.2202 -149256.5763 298.4520 -183430.7965 -149171.7533 298.4961 -104.0621 -70.0420 557209.0310 9.8637 9.9673 PRESSURE: 45880 16.6613 25.5852 202.302 128.305 275.15 -2.01188 160.583 -67.5714 17.1142 GPRESSURE: 45880 58.3192 62.0371 271.256 127.364 275.525 30.366 163.952 -106.966 71.0891 PRESSAVG: 45880 49.6962 -90.8028 49.0031 11.3698 -29.7483 36.714 17.8948 16.057 -25.937 GPRESSAVG: 45880 54.9365 -92.2165 42.7987 7.02902 -30.1558 42.7977 8.22875 13.5141 -30.7723 TIMING: 45880 CPU: 138.324, 0.00291358/step Wall: 138.324, 0.00291358/step, 0.367532 hours remaining, 205.457031 MB of memory in use. ENERGY: 45880 752.4611 2051.9499 1976.2466 119.9228 -206552.4005 17972.4694 109.8688 0.0000 34305.9279 -149263.5541 299.6022 -183569.4820 -149162.0782 298.5063 102.9750 134.9779 556238.8609 -1.9964 -1.9972 PRESSURE: 45920 -97.0525 -257.942 60.4287 -140.909 72.5217 152.562 27.1039 18.7133 109.769 GPRESSURE: 45920 -77.9316 -271.948 146.72 -97.084 129.347 232.551 -37.0013 50.4325 131.133 PRESSAVG: 45920 -55.4563 -146.058 77.0092 -26.039 7.30414 87.9696 35.5173 -23.2339 56.0542 GPRESSAVG: 45920 -61.8257 -153.675 83.146 -23.4806 9.3266 78.9726 39.0048 -10.3845 60.0286 TIMING: 45920 CPU: 138.441, 0.00292916/step Wall: 138.441, 0.00292916/step, 0.369464 hours remaining, 205.457031 MB of memory in use. ENERGY: 45920 741.9326 2003.0673 1989.7798 114.0476 -206039.0234 17789.4497 115.7102 0.0000 33965.5918 -149319.4445 296.6300 -183285.0363 -149220.0473 298.5166 28.4128 60.8493 556034.1794 2.6340 2.5098 PRESSURE: 45960 -31.2644 -97.3123 126.735 -46.7855 -65.5799 -8.16423 67.5146 -206.776 -374.668 GPRESSURE: 45960 85.7225 -131.907 142.899 -25.0087 -83.6548 -52.5416 43.586 -225.266 -376.807 PRESSAVG: 45960 20.9916 -124.525 142.695 -30.1338 107.63 151.008 111.89 -24.4892 1.30296 GPRESSAVG: 45960 27.4796 -116.861 136.854 -30.8933 102.644 158.988 112.72 -28.343 -1.14407 TIMING: 45960 CPU: 138.557, 0.00290085/step Wall: 138.557, 0.00290085/step, 0.365862 hours remaining, 205.457031 MB of memory in use. ENERGY: 45960 739.4904 2093.5912 1985.9357 103.9522 -206143.3474 17725.3592 103.0989 0.0000 34137.2653 -149254.6543 298.1292 -183391.9196 -149156.8339 298.5296 -157.1709 -124.9131 556392.8723 43.3082 42.9933 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 82.6537 -63.8236 159.295 -100.677 147.76 44.9668 107.33 -81.8516 346.759 GPRESSURE: 46000 113.844 -38.3656 178.488 -62.9526 124.415 75.2926 82.2254 -29.4911 442.615 PRESSAVG: 46000 -16.7529 -176.586 112.929 -173.799 2.17455 -33.8721 50.5971 -176.359 -45.1466 GPRESSAVG: 46000 -23.5556 -181.402 113.949 -177.007 6.44785 -31.7799 52.8319 -186.436 -42.715 TIMING: 46000 CPU: 138.747, 0.00475412/step Wall: 138.747, 0.00475412/step, 0.599547 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46000 733.8024 2059.1729 1973.6687 107.7817 -206127.7939 17825.6468 107.0412 0.0000 34123.1711 -149197.5091 298.0061 -183320.6802 -149106.4011 297.8109 192.3909 226.9579 555489.7479 -19.9083 -19.9409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 PRESSURE: 46040 -209.234 -62.4021 290.597 -150.385 215.811 133.491 236.771 99.7944 76.3895 GPRESSURE: 46040 -153.178 -70.0552 329.052 -61.181 254.638 191.956 180.399 84.7111 67.8851 PRESSAVG: 46040 -92.8875 4.98168 89.4075 -64.8856 84.1249 194.88 39.3118 103.813 104.867 GPRESSAVG: 46040 -92.7817 3.3442 95.5988 -61.8304 85.2847 181.723 29.8492 118.336 103.626 TIMING: 46040 CPU: 138.88, 0.00333752/step Wall: 138.88, 0.00333752/step, 0.420861 hours remaining, 205.457031 MB of memory in use. ENERGY: 46040 731.5494 2038.5905 1969.1724 126.5382 -206117.2871 17777.0963 114.5801 0.0000 34085.0805 -149274.6796 297.6735 -183359.7602 -149167.0979 298.5600 27.6554 56.4484 555143.9812 32.0348 32.0429 PRESSURE: 46080 118.391 68.9374 -57.3316 6.76525 416.547 216.864 -118.338 105.988 420.708 GPRESSURE: 46080 134.702 36.8262 -30.7768 -34.3467 452.984 174.268 -102.555 139.139 470.567 PRESSAVG: 46080 -144.706 86.6007 55.6842 10.3682 113.038 128.131 -2.0101 67.5753 -9.49574 GPRESSAVG: 46080 -141.839 90.2506 61.6999 7.62846 108.923 126.338 -4.14882 61.5035 -10.1591 TIMING: 46080 CPU: 138.998, 0.00293494/step Wall: 138.998, 0.00293495/step, 0.370064 hours remaining, 205.457031 MB of memory in use. ENERGY: 46080 691.6218 2049.6115 1983.4935 111.7102 -206334.5267 17995.0564 108.4956 0.0000 34065.9812 -149328.5565 297.5067 -183394.5377 -149228.0023 297.5733 318.5489 352.7510 554763.6861 -13.7212 -14.3583 PRESSURE: 46120 76.5763 13.5458 67.4779 -25.9064 144.251 161.575 -29.9875 142.427 -44.9158 GPRESSURE: 46120 94.8992 53.0602 19.9342 -52.0978 189.018 145.487 -6.99247 172.829 -18.2933 PRESSAVG: 46120 -6.67669 1.15695 90.021 -45.4268 -47.7488 147.656 13.0251 67.6015 108.151 GPRESSAVG: 46120 -11.4742 10.8211 76.374 -48.9019 -44.8181 153.833 13.4181 63.8106 109.172 TIMING: 46120 CPU: 139.115, 0.00292314/step Wall: 139.115, 0.00292314/step, 0.368543 hours remaining, 205.457031 MB of memory in use. ENERGY: 46120 736.7334 2141.3188 1988.7383 119.6361 -206436.8859 17866.6239 122.3161 0.0000 34210.6738 -149250.8455 298.7703 -183461.5193 -149158.6541 297.5364 58.6372 88.5414 555182.7403 17.9085 17.6265 PRESSURE: 46160 -240.361 75.5047 61.9191 36.8442 -52.0385 122.586 -43.2916 140.355 -278.686 GPRESSURE: 46160 -251.597 75.5311 17.6746 13.9638 -2.50871 26.0135 -36.2896 146.736 -206.132 PRESSAVG: 46160 -64.9436 -97.6051 -14.2342 -127.766 147.603 77.4523 -137.44 81.858 -15.7301 GPRESSAVG: 46160 -64.1839 -105.123 -0.886626 -121.101 151.918 71.5928 -138.906 92.9281 -19.8504 TIMING: 46160 CPU: 139.233, 0.00295515/step Wall: 139.233, 0.00295515/step, 0.372546 hours remaining, 205.457031 MB of memory in use. ENERGY: 46160 714.0156 2068.9575 2011.9168 111.4256 -205800.0386 17402.8915 117.4384 0.0000 34148.4013 -149224.9919 298.2265 -183373.3932 -149129.2224 298.2970 -190.3620 -153.4126 555541.1284 22.3097 22.6279 PRESSURE: 46200 -121.19 209.531 78.0002 195.852 -101.327 39.5208 -14.4787 107.349 -10.5926 GPRESSURE: 46200 -75.0985 171.186 49.7054 169.889 5.94401 45.3849 -58.2495 138.946 -62.385 PRESSAVG: 46200 -123.648 177.573 -33.3239 150.448 232.018 -57.8978 -122.549 -2.68485 -126.961 GPRESSAVG: 46200 -118.169 182.497 -43.1885 142.883 224.105 -52.2771 -112.178 -9.74962 -124.989 TIMING: 46200 CPU: 139.352, 0.00297327/step Wall: 139.352, 0.00297326/step, 0.374796 hours remaining, 205.457031 MB of memory in use. ENERGY: 46200 718.3151 2033.5680 1995.7970 116.6706 -206096.4655 17568.7050 104.2599 0.0000 34298.0545 -149261.0953 299.5334 -183559.1498 -149165.7489 298.3328 -77.7032 -43.8465 555696.6093 -6.1970 -6.3510 PRESSURE: 46240 -299.647 96.3856 146.272 71.2504 -177.77 156.983 46.0116 171.55 -229.619 GPRESSURE: 46240 -301.737 87.6746 136.774 93.363 -176.723 93.4321 55.1712 191.088 -134.19 PRESSAVG: 46240 -41.5338 -4.81375 148.139 -34.0092 45.3407 33.0285 39.0316 69.2024 27.5371 GPRESSAVG: 46240 -41.1368 -8.18906 139.348 -34.3864 43.784 36.2105 39.2715 65.9421 29.0458 TIMING: 46240 CPU: 139.47, 0.00295511/step Wall: 139.47, 0.00295512/step, 0.372476 hours remaining, 205.457031 MB of memory in use. ENERGY: 46240 756.1039 2000.3454 1995.5002 121.2849 -206136.8042 17523.8444 106.9545 0.0000 34327.3361 -149305.4348 299.7892 -183632.7709 -149209.9851 298.9268 -235.6787 -204.2166 556697.8718 10.4480 10.5643 PRESSURE: 46280 -52.1086 -61.2393 -16.7719 -20.644 12.424 -25.6334 -105.185 -87.5487 192.54 GPRESSURE: 46280 -7.0767 29.0148 -40.3748 -3.54406 47.3669 -35.5952 -57.0241 -91.6304 191.957 PRESSAVG: 46280 -152.298 44.6104 64.2217 49.5481 129.376 71.7135 -37.4364 47.3637 -41.0262 GPRESSAVG: 46280 -153.019 43.5782 71.9356 61.5669 130.066 68.0272 -38.4077 51.6715 -42.2071 TIMING: 46280 CPU: 139.587, 0.00292656/step Wall: 139.587, 0.00292656/step, 0.368844 hours remaining, 205.457031 MB of memory in use. ENERGY: 46280 724.6019 2056.0807 2013.3171 117.9865 -206517.9872 17918.1969 119.1514 0.0000 34213.1171 -149355.5356 298.7917 -183568.6526 -149253.4607 299.1256 50.9519 77.4157 556559.6891 -21.3159 -21.7201 PRESSURE: 46320 -159.687 43.6314 129.188 16.3215 -5.05768 -14.9848 14.0588 -50.7154 16.9359 GPRESSURE: 46320 -166.172 44.7928 92.0759 47.2998 7.71165 -61.578 13.617 -85.9697 105.316 PRESSAVG: 46320 -56.8372 28.3264 101.068 51.4364 105.087 -59.9286 0.00365054 -119.59 59.704 GPRESSAVG: 46320 -61.5799 23.8904 95.0229 51.4207 111.045 -56.516 -0.369468 -125.847 59.3873 TIMING: 46320 CPU: 139.704, 0.00292922/step Wall: 139.704, 0.00292922/step, 0.369147 hours remaining, 205.457031 MB of memory in use. ENERGY: 46320 715.5415 2053.9568 1973.3606 118.2759 -206586.8070 18000.5485 112.9669 0.0000 34241.7463 -149370.4106 299.0417 -183612.1569 -149272.2565 298.6674 -49.2695 -17.7147 557907.4763 35.9848 36.2841 PRESSURE: 46360 -128.933 101.423 62.0961 -16.5728 54.2179 -237.164 57.5998 -208.834 -6.93629 GPRESSURE: 46360 -114.998 124.924 22.2549 -6.61667 63.845 -284.647 77.5854 -184.951 65.6442 PRESSAVG: 46360 -121.975 38.1245 22.6677 -34.3898 -13.3709 -234.94 -34.2959 -229.602 148.372 GPRESSAVG: 46360 -120.751 44.8039 35.384 -42.2112 -21.563 -238.052 -34.5185 -220.094 154.819 TIMING: 46360 CPU: 139.821, 0.00292751/step Wall: 139.821, 0.00292752/step, 0.368899 hours remaining, 205.457031 MB of memory in use. ENERGY: 46360 755.9419 2091.8218 2003.2257 110.9050 -206767.2587 18077.8844 119.5449 0.0000 34189.0232 -149418.9118 298.5812 -183607.9350 -149322.6783 299.0793 -27.2172 4.8304 556869.3280 4.3420 4.1684 PRESSURE: 46400 -25.3731 61.6922 -226.364 -91.2183 148.883 -158.098 -71.9788 -123.138 -160.423 GPRESSURE: 46400 -8.32477 -6.56545 -227.126 -63.759 165.258 -152.026 -100.165 -178.389 -95.6007 PRESSAVG: 46400 -29.0317 218.746 -155.597 74.4124 -102.497 -119.484 -77.993 -92.5278 -11.1563 GPRESSAVG: 46400 -23.3397 213.412 -160.08 74.2219 -102.152 -120.785 -82.5019 -91.2614 -17.4022 TIMING: 46400 CPU: 139.939, 0.00293438/step Wall: 139.939, 0.00293439/step, 0.369733 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46400 701.2213 2019.8004 1996.1507 109.1789 -206469.1717 17799.7313 114.1440 0.0000 34311.2447 -149417.7006 299.6486 -183728.9453 -149321.2293 298.4690 -12.3047 20.4441 557732.3668 -47.5618 -47.6313 PRESSURE: 46440 -8.27417 -40.4321 -73.6738 -131.796 113.904 -28.3399 65.0157 104.985 290.929 GPRESSURE: 46440 20.7518 -103.705 -98.409 -131.49 182.83 -27.2836 147.321 174.372 298.341 PRESSAVG: 46440 -55.638 106.353 -206.78 -18.7466 73.5692 -101.365 -39.0403 -16.2936 14.4109 GPRESSAVG: 46440 -62.0108 108.422 -214.124 -22.2192 79.7655 -93.6907 -29.404 -17.0909 16.7254 TIMING: 46440 CPU: 140.058, 0.00297224/step Wall: 140.058, 0.00297224/step, 0.374469 hours remaining, 205.457031 MB of memory in use. ENERGY: 46440 729.8427 2012.8985 1975.4039 117.1004 -206779.5625 18106.0459 111.0368 0.0000 34296.1839 -149431.0504 299.5171 -183727.2343 -149338.3294 298.2416 132.1864 167.3076 556709.9517 10.7807 11.4934 PRESSURE: 46480 -166.412 73.1164 -49.2015 28.2975 191.062 44.6421 52.3949 148.421 -91.2804 GPRESSURE: 46480 -94.1313 81.6475 -151.947 18.9905 190.409 -2.23064 70.8366 77.9281 -61.0827 PRESSAVG: 46480 -156.594 -14.0256 -96.3606 -79.9129 153.612 70.2168 22.3806 201.82 125.561 GPRESSAVG: 46480 -152.802 -20.5856 -84.8192 -73.1053 151.185 67.6228 9.91067 195.828 123.747 TIMING: 46480 CPU: 140.175, 0.00294357/step Wall: 140.175, 0.00294357/step, 0.370824 hours remaining, 205.457031 MB of memory in use. ENERGY: 46480 786.0395 2066.6183 1973.3705 116.8361 -206660.5653 18022.6719 102.0915 0.0000 34142.3183 -149450.6192 298.1734 -183592.9375 -149352.4398 298.6005 -22.2099 11.7318 556772.4205 40.8597 40.7102 PRESSURE: 46520 -58.8273 6.52548 78.026 -18.0168 144.075 -84.7268 39.5328 -58.365 -51.6469 GPRESSURE: 46520 4.67204 -18.8171 36.3477 -73.8766 170.308 -52.7882 53.0763 -88.5834 -37.6162 PRESSAVG: 46520 10.8815 66.0239 -44.2418 28.1038 -80.0318 -106.305 -17.3653 -41.0279 -5.9886 GPRESSAVG: 46520 9.8423 79.0129 -47.3771 22.9784 -79.9191 -102.728 -10.5237 -46.2582 -5.44248 TIMING: 46520 CPU: 140.292, 0.00291033/step Wall: 140.292, 0.00291033/step, 0.366605 hours remaining, 205.457031 MB of memory in use. ENERGY: 46520 728.2332 2050.1661 2000.6794 119.2021 -206531.4587 17928.0153 112.7821 0.0000 34179.5241 -149412.8565 298.4983 -183592.3806 -149316.2463 298.1286 11.2003 45.7879 557176.3147 -25.0463 -25.1731 PRESSURE: 46560 -38.3911 -25.0157 111.511 -45.9317 -433.314 190.293 37.6464 109.217 -38.7225 GPRESSURE: 46560 8.56022 -27.1905 158.228 -16.4728 -406.84 184.495 -73.3746 41.9925 -16.032 PRESSAVG: 46560 -87.3757 -104.598 35.7497 -105.597 -47.9021 -22.7989 -33.7258 -37.6252 120.657 GPRESSAVG: 46560 -87.7026 -109.005 41.6805 -103.058 -45.0271 -19.8587 -42.4342 -32.5907 118.126 TIMING: 46560 CPU: 140.408, 0.00290946/step Wall: 140.408, 0.00290946/step, 0.366463 hours remaining, 205.457031 MB of memory in use. ENERGY: 46560 717.1248 2072.6606 1993.8204 114.4227 -206321.2872 17697.7327 112.2604 0.0000 34222.9411 -149390.3245 298.8775 -183613.2656 -149293.3803 297.9412 -170.1427 -138.1038 558317.3496 -4.8737 -4.8680 PRESSURE: 46600 -276.477 -20.9424 13.9678 -69.8476 -294.53 -128.288 -84.7323 -237.446 -35.5765 GPRESSURE: 46600 -147.688 -26.1156 2.91101 -95.0421 -308.573 -34.5456 -125.11 -324.723 -47.4068 PRESSAVG: 46600 109.652 8.27968 43.2484 -35.5121 -164.338 3.74857 -13.9394 -107.229 158.848 GPRESSAVG: 46600 111.047 2.99697 32.0982 -27.4884 -170.808 0.814675 -19.4705 -116.484 165.482 TIMING: 46600 CPU: 140.526, 0.00293625/step Wall: 140.526, 0.00293625/step, 0.369805 hours remaining, 205.457031 MB of memory in use. ENERGY: 46600 746.7876 2084.9881 1976.4254 110.0646 -206216.3043 17640.5445 117.1553 0.0000 34136.2363 -149404.1024 298.1202 -183540.3387 -149305.3197 297.9104 -202.1944 -167.8892 558132.2618 34.7208 35.2403 PRESSURE: 46640 140.897 -84.3696 162.487 -126.895 -80.3828 132.498 26.9804 29.1691 56.1719 GPRESSURE: 46640 149.709 -72.5909 205.346 -153.879 -24.5102 179.002 -55.9832 -5.43956 80.8486 PRESSAVG: 46640 -90.8335 73.6332 148.72 19.8304 -90.9035 130.015 4.31247 17.1605 120.698 GPRESSAVG: 46640 -93.273 78.6179 159.566 6.52425 -85.5293 131.451 17.8677 25.1116 117.242 TIMING: 46640 CPU: 140.643, 0.00293511/step Wall: 140.643, 0.00293511/step, 0.369628 hours remaining, 205.457031 MB of memory in use. ENERGY: 46640 713.4593 2107.9252 2006.9495 101.1968 -206318.1887 17791.9515 113.2063 0.0000 34176.1585 -149307.3415 298.4689 -183483.5001 -149206.1993 297.9761 38.8955 68.6826 557766.3465 -20.3463 -20.5202 PRESSURE: 46680 -183.339 -106.378 294.474 -136.208 -15.7435 -119.205 142.359 -187.403 36.0505 GPRESSURE: 46680 -143.586 -120.884 244.528 -120.559 -30.3108 -24.1678 192.392 -205.622 117.272 PRESSAVG: 46680 -45.4538 -19.3301 129.72 -58.5303 -41.7898 18.8041 -8.27911 -56.4488 104.187 GPRESSAVG: 46680 -42.7997 -20.2051 116.108 -48.2394 -44.9383 14.7598 0.27375 -44.3038 105.453 TIMING: 46680 CPU: 140.762, 0.002967/step Wall: 140.762, 0.002967/step, 0.373611 hours remaining, 205.457031 MB of memory in use. ENERGY: 46680 717.5963 2021.1564 1996.0112 107.7328 -206135.9165 17722.9368 108.5494 0.0000 34282.3846 -149179.5490 299.3966 -183461.9336 -149086.0271 298.7244 -54.3441 -18.8751 557563.7221 5.6477 5.9050 PRESSURE: 46720 -121.201 -51.6903 16.1729 -19.6619 100.955 -129.367 -131.07 -115.203 15.4337 GPRESSURE: 46720 -85.8643 -24.8998 55.2488 -93.9701 168.581 -159.814 -184.782 -119.021 -3.82281 PRESSAVG: 46720 -151.388 -125.222 224.53 -119.711 -46.0669 -55.3798 71.0492 -83.4366 196.422 GPRESSAVG: 46720 -147.514 -125.716 239.404 -133.343 -42.2166 -59.6557 60.4677 -86.1293 188.867 TIMING: 46720 CPU: 140.878, 0.00291078/step Wall: 140.878, 0.00291078/step, 0.3665 hours remaining, 205.457031 MB of memory in use. ENERGY: 46720 711.9160 2063.7457 2002.3872 108.7240 -206049.6974 17832.5942 113.1973 0.0000 34041.7396 -149175.3934 297.2950 -183217.1330 -149076.4694 298.0614 -1.6041 26.2980 557713.7642 -0.3442 -0.2879 PRESSURE: 46760 395.792 -69.0429 115.629 -56.7672 18.9453 0.385148 61.7387 46.728 119.034 GPRESSURE: 46760 428.191 -72.8781 153.941 -25.7025 49.537 6.3885 37.3305 56.1994 166.341 PRESSAVG: 46760 31.3719 -77.8539 101.46 -47.6345 14.0976 19.1264 2.23222 58.7316 -38.6563 GPRESSAVG: 46760 25.6789 -66.966 106.43 -44.0308 14.4052 22.6322 -6.93457 53.5703 -33.3744 TIMING: 46760 CPU: 140.995, 0.00291899/step Wall: 140.995, 0.00291899/step, 0.367501 hours remaining, 205.457031 MB of memory in use. ENERGY: 46760 707.8476 2052.8594 2003.8768 119.6211 -206212.7011 18127.7863 113.7601 0.0000 34013.7525 -149073.1974 297.0506 -183086.9499 -148978.2927 297.8644 177.9238 214.6896 556756.5874 2.2711 2.2366 PRESSURE: 46800 17.7419 22.2407 -60.8993 16.689 -139.787 -17.6324 -16.736 -15.3965 -62.5673 GPRESSURE: 46800 54.0123 43.3167 -41.6322 -0.12631 -115.316 -70.9938 -76.9647 -8.97094 -26.3284 PRESSAVG: 46800 113.228 62.7486 81.7221 63.1016 56.1674 -101.953 89.3263 -78.936 4.55558 GPRESSAVG: 46800 115.324 59.5812 77.5027 67.0876 57.5736 -103.805 96.5825 -79.1412 1.60512 TIMING: 46800 CPU: 141.111, 0.0028944/step Wall: 141.111, 0.0028944/step, 0.364373 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 46800 730.8762 2053.0081 1987.6938 111.0849 -206062.7791 17787.4888 110.7019 0.0000 34324.3040 -148957.6213 299.7627 -183281.9254 -148860.7325 298.2979 -61.5374 -29.2108 557374.4525 57.9838 58.1676 PRESSURE: 46840 -89.6312 -86.2911 -51.602 -137.444 -201.774 -16.0957 -10.1146 -56.4087 -337.055 GPRESSURE: 46840 -53.799 -54.7713 9.94199 -143.13 -171.155 0.261237 -32.9728 -77.2625 -320.211 PRESSAVG: 46840 109.252 -1.88431 -48.451 -33.5704 -91.3324 74.9669 -13.693 71.1002 -44.2439 GPRESSAVG: 46840 111.011 -12.5374 -53.6662 -29.3751 -94.3226 80.6686 -8.21873 65.3758 -42.0726 TIMING: 46840 CPU: 141.227, 0.00289497/step Wall: 141.227, 0.00289496/step, 0.364412 hours remaining, 205.457031 MB of memory in use. ENERGY: 46840 725.0844 2127.9936 2009.6243 120.7149 -205941.1126 17505.1099 116.8771 0.0000 34400.2233 -148935.4850 300.4257 -183335.7083 -148845.8371 299.3966 -209.4865 -181.7217 556531.9356 -8.7748 -8.4613 PRESSURE: 46880 57.4564 -85.5882 -155.689 -89.8547 127.8 -13.4248 -123.145 -19.9342 107.941 GPRESSURE: 46880 77.1826 -63.7012 -215.142 -69.5414 124.359 31.0671 -79.1011 -11.6967 178.372 PRESSAVG: 46880 46.9383 -4.53391 -32.6637 -33.3346 -22.7212 -2.84048 5.22734 -42.3007 -103.245 GPRESSAVG: 46880 48.1462 6.29987 -33.3845 -34.2233 -27.4375 -4.23792 -1.77445 -35.2468 -99.9757 TIMING: 46880 CPU: 141.342, 0.00289679/step Wall: 141.342, 0.00289679/step, 0.364609 hours remaining, 205.457031 MB of memory in use. ENERGY: 46880 703.5174 2093.1574 1998.7953 122.4553 -206369.0064 17919.4748 114.3511 0.0000 34528.1782 -148889.0770 301.5432 -183417.2552 -148793.2871 300.1178 97.7323 126.6377 555265.7167 -26.3425 -26.4223 PRESSURE: 46920 176.093 -71.7629 124.178 -41.8184 251.165 -38.6003 130.858 56.6322 45.3051 GPRESSURE: 46920 209.586 -75.1083 79.4554 88.0117 303.865 -130.106 103.946 75.3184 50.1185 PRESSAVG: 46920 137.062 -56.4621 -21.5616 -37.0836 15.7733 -13.4133 -5.91242 41.9918 -124.932 GPRESSAVG: 46920 136.829 -63.6896 -12.3583 -33.7012 21.3457 -9.83901 -7.51665 41.2339 -130.939 TIMING: 46920 CPU: 141.458, 0.00289991/step Wall: 141.458, 0.00289991/step, 0.36497 hours remaining, 205.457031 MB of memory in use. ENERGY: 46920 695.9125 2075.3689 1977.6827 112.2644 -205978.2971 17847.0671 109.7240 0.0000 34310.5609 -148849.7164 299.6427 -183160.2774 -148761.9699 299.8277 157.5211 187.8565 555368.9788 9.3009 9.0785 PRESSURE: 46960 124.355 51.3862 -1.28439 48.1174 -25.7371 -136.908 -19.2535 -22.963 -187.65 GPRESSURE: 46960 155.213 -15.1035 -38.877 113.627 -15.1583 -212.133 -2.29861 5.67023 -118.104 PRESSAVG: 46960 163.367 30.9872 -5.71541 51.4981 112.551 -123.974 2.78854 -8.43118 -121.87 GPRESSAVG: 46960 156.084 32.0203 -15.6407 49.8637 116.391 -128.09 -1.07828 -14.7409 -118.927 TIMING: 46960 CPU: 141.575, 0.00290951/step Wall: 141.575, 0.00290951/step, 0.366146 hours remaining, 205.457031 MB of memory in use. ENERGY: 46960 738.7054 2086.5242 1991.9716 106.1290 -206050.3198 17864.7313 106.7977 0.0000 34266.1107 -148889.3499 299.2545 -183155.4605 -148792.0272 299.7057 -29.6773 7.3169 555047.5188 51.3493 51.1825 PRESSURE: 47000 -16.4787 -166.297 72.665 -230.55 -45.0041 -139.043 42.3057 -41.5109 103.693 GPRESSURE: 47000 51.1797 -226.69 56.7438 -161.646 4.64786 -145.714 61.6387 -77.4032 92.1201 PRESSAVG: 47000 171.801 6.17231 -33.4376 -36.5311 -28.1101 -152.058 -62.0307 -53.7556 -132.944 GPRESSAVG: 47000 178.558 2.71223 -30.5755 -40.0777 -29.8274 -152.375 -48.624 -44.4652 -138.959 TIMING: 47000 CPU: 141.693, 0.00294413/step Wall: 141.693, 0.00294413/step, 0.370469 hours remaining, 205.457031 MB of memory in use. ENERGY: 47000 706.3550 1986.9448 1983.6122 115.1941 -205754.5545 17676.3711 111.9862 0.0000 34282.7717 -148891.3195 299.4000 -183174.0911 -148794.0336 299.7444 14.0700 49.3159 555124.4108 3.5823 3.2573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47040 -199.01 84.3201 27.3274 14.5248 -225.543 -88.8294 -48.4536 -42.9753 -308.086 GPRESSURE: 47040 -137.644 45.666 -23.1588 42.2058 -243.595 -11.1337 -15.0664 -90.9814 -233.153 PRESSAVG: 47040 -77.9532 -11.4636 -4.89035 -79.0779 48.0912 -155.154 -45.2967 -66.5058 28.0871 GPRESSAVG: 47040 -86.0091 -9.46144 -3.89275 -85.0465 47.0767 -152.211 -49.9733 -71.2885 37.6254 TIMING: 47040 CPU: 141.952, 0.00649403/step Wall: 141.952, 0.00649403/step, 0.817094 hours remaining, 205.457031 MB of memory in use. ENERGY: 47040 752.8913 2141.0281 1994.1132 117.6020 -205603.4533 17276.3500 118.8017 0.0000 34335.8232 -148866.8438 299.8633 -183202.6670 -148769.0087 299.1391 -244.2130 -204.7976 554892.5742 -0.5916 -0.4357 PRESSURE: 47080 -58.1374 -129.919 89.5543 -159.267 -24.3856 131.102 -7.54581 140.529 -105.36 GPRESSURE: 47080 -41.7752 -144.119 81.193 -142.428 30.1229 189.442 -0.800763 100.654 -49.4786 PRESSAVG: 47080 117.601 -24.5579 63.7903 -66.123 -33.9541 43.8793 -49.2538 62.2087 2.23102 GPRESSAVG: 47080 121.38 -20.4633 58.5676 -65.8434 -29.1298 46.9223 -46.6625 53.946 -7.07361 TIMING: 47080 CPU: 142.069, 0.00290455/step Wall: 142.069, 0.00290455/step, 0.365425 hours remaining, 205.457031 MB of memory in use. ENERGY: 47080 733.0420 2026.8313 1989.6206 104.1986 -205699.7445 17548.5365 112.2220 0.0000 34218.8152 -148966.4783 298.8414 -183185.2935 -148871.5348 299.4987 -62.6276 -20.3769 554878.2341 28.6260 28.3921 PRESSURE: 47120 -344.364 -81.6463 95.8403 -82.8907 -273.787 215.661 65.8828 190.792 -323.655 GPRESSURE: 47120 -294.987 -40.7979 78.1143 -162.114 -237.991 288.159 52.5572 179.011 -301.148 PRESSAVG: 47120 -18.9361 -165.046 46.7203 -183.774 38.2253 102.001 -8.87809 85.69 4.28427 GPRESSAVG: 47120 -23.3478 -166.176 56.1788 -185.769 32.8423 97.1151 -24.6465 91.3219 12.6355 TIMING: 47120 CPU: 142.185, 0.00290026/step Wall: 142.185, 0.00290026/step, 0.364853 hours remaining, 205.457031 MB of memory in use. ENERGY: 47120 739.7345 2094.5084 1976.6130 125.9817 -205612.7476 17387.1040 109.7848 0.0000 34134.8956 -149044.1256 298.1085 -183179.0212 -148955.5764 299.0308 -313.9353 -278.0420 554999.3800 7.8578 7.3767 PRESSURE: 47160 -2.85507 -130.218 17.8673 -101.929 -85.6381 132.923 44.2038 52.2305 -246.793 GPRESSURE: 47160 53.0569 -157.332 -54.0976 -91.3617 -71.2338 132.122 137.681 -17.9191 -211.867 PRESSAVG: 47160 158.673 -63.2682 -7.1022 -47.6252 83.6219 120.955 -7.63594 50.1382 -173.101 GPRESSAVG: 47160 164.498 -72.9001 -6.10703 -39.3698 85.1518 118.775 2.2775 48.1831 -180.058 TIMING: 47160 CPU: 142.302, 0.00294064/step Wall: 142.302, 0.00294064/step, 0.3699 hours remaining, 205.457031 MB of memory in use. ENERGY: 47160 736.1110 2106.0757 1975.8004 122.1416 -205956.0863 17562.5348 116.7711 0.0000 34279.8239 -149056.8279 299.3742 -183336.6517 -148963.0358 299.8228 -111.7620 -76.6813 555371.5580 23.0648 23.1971 PRESSURE: 47200 -49.914 145.67 -293.486 159.51 -151.602 108.693 -168.923 3.53761 -57.4705 GPRESSURE: 47200 -15.4336 102.477 -270.458 144.947 -143.898 64.3997 -105.111 8.31944 15.3181 PRESSAVG: 47200 56.1709 -75.2312 -172.548 -57.7559 -26.79 72.1356 -98.4415 -11.0385 -108.75 GPRESSAVG: 47200 52.606 -58.8211 -180.213 -63.2178 -24.4288 65.929 -92.6617 -7.68437 -106.551 TIMING: 47200 CPU: 142.419, 0.00292057/step Wall: 142.419, 0.00292057/step, 0.367342 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47200 740.6578 2112.4018 1968.6890 113.0307 -205996.8772 17721.6569 118.1859 0.0000 34115.7954 -149106.4598 297.9417 -183222.2552 -149014.2193 298.8964 -86.3288 -48.0044 555116.9400 -26.4562 -26.1248 PRESSURE: 47240 121.921 -80.4462 -142.499 -38.3366 221.863 257.63 -8.84968 142.691 -32.9726 GPRESSURE: 47240 165.515 -71.5434 -148.449 -24.7436 324.759 209.399 -34.0797 176.447 -79.9341 PRESSAVG: 47240 -12.4144 42.9153 -205.171 71.3013 168.979 99.17 -70.9536 -26.0954 -57.1291 GPRESSAVG: 47240 -13.3671 26.4439 -204.733 76.4397 173.944 102.931 -74.7451 -15.5034 -60.7741 TIMING: 47240 CPU: 142.534, 0.00287837/step Wall: 142.534, 0.00287837/step, 0.362003 hours remaining, 205.457031 MB of memory in use. ENERGY: 47240 732.2857 2071.7474 1991.6659 110.4891 -206077.4293 17698.2044 126.2495 0.0000 34227.7953 -149118.9917 298.9198 -183346.7871 -149018.5975 299.0328 103.6035 136.7798 555091.2692 33.1450 33.2677 PRESSURE: 47280 195.558 5.45093 -169.771 133.413 50.9371 79.168 -71.5059 39.1765 21.5678 GPRESSURE: 47280 223.526 -0.511015 -136.252 165.154 82.835 14.0395 -63.4111 50.8417 60.2813 PRESSAVG: 47280 58.0475 -39.081 -36.5155 45.5159 133.783 111.625 89.9289 33.7175 -50.2386 GPRESSAVG: 47280 67.3174 -30.486 -23.5216 46.4268 121.182 105.598 88.2457 23.5403 -44.6231 TIMING: 47280 CPU: 142.649, 0.00288267/step Wall: 142.649, 0.00288267/step, 0.362511 hours remaining, 205.457031 MB of memory in use. ENERGY: 47280 754.7923 2078.2736 1991.3571 121.4736 -206315.2327 17870.7283 113.3410 0.0000 34232.4156 -149152.8511 298.9602 -183385.2667 -149054.2873 299.5838 89.3544 122.2140 555653.3221 47.1974 47.9588 PRESSURE: 47320 -232.78 -165.521 -59.0181 -11.8474 -22.1597 37.9277 24.2613 14.3077 -122.395 GPRESSURE: 47320 -145.455 -186.335 -6.29319 84.6487 -36.0403 -2.32713 -15.8756 -1.14435 -93.5251 PRESSAVG: 47320 -63.0125 -101.363 -146.081 52.2747 70.3318 123.255 -59.5219 90.7095 23.5231 GPRESSAVG: 47320 -65.1125 -112.561 -157.483 58.1122 78.0468 130.108 -51.3228 96.6886 17.1468 TIMING: 47320 CPU: 142.766, 0.00291457/step Wall: 142.766, 0.00291457/step, 0.366491 hours remaining, 205.457031 MB of memory in use. ENERGY: 47320 711.6005 2081.5840 1991.7718 114.5267 -206107.8796 17483.8003 116.7126 0.0000 34392.9048 -149214.9789 300.3618 -183607.8837 -149110.6362 299.7280 -125.7782 -91.6734 556257.5002 10.2808 10.0270 PRESSURE: 47360 -191.944 106.365 -252.12 127.286 -344.723 -103.477 -120.089 -100.586 -4.21641 GPRESSURE: 47360 -122.638 139.988 -225.968 27.5948 -364.612 -92.2574 -116.36 -74.1322 39.5429 PRESSAVG: 47360 -44.0544 -12.819 -133.421 71.202 -40.8938 -11.4769 -26.2673 -20.2364 8.6892 GPRESSAVG: 47360 -50.2653 -2.31667 -135.102 60.2914 -39.9896 -2.27954 -23.2801 -30.2986 13.4222 TIMING: 47360 CPU: 142.883, 0.00292528/step Wall: 142.883, 0.00292528/step, 0.367805 hours remaining, 205.457031 MB of memory in use. ENERGY: 47360 726.4416 2102.1703 1984.9908 124.8560 -205987.4002 17488.8400 105.6042 0.0000 34215.5791 -149238.9182 298.8132 -183454.4973 -149139.7462 299.5416 -180.2946 -149.2358 556847.3938 -25.4197 -25.6109 PRESSURE: 47400 -151.005 -45.693 -11.2735 -46.8399 -44.5139 -125.043 15.4977 -83.0763 -260.856 GPRESSURE: 47400 -128.304 60.7841 -92.0369 -107.376 10.0356 -130.862 123.5 -122.511 -233.235 PRESSAVG: 47400 -16.7718 -12.4637 -151.661 -0.930172 20.5198 -92.436 -60.4805 -57.3949 67.8573 GPRESSAVG: 47400 -13.1349 -9.88672 -144.787 -1.10938 16.2944 -99.5088 -66.3051 -55.8835 69.823 TIMING: 47400 CPU: 143, 0.00292812/step Wall: 143, 0.00292812/step, 0.36813 hours remaining, 205.457031 MB of memory in use. ENERGY: 47400 754.6224 2102.9531 1945.1336 105.8743 -205724.5246 17493.0654 105.9528 0.0000 33997.9433 -149218.9798 296.9125 -183216.9231 -149127.1062 298.9186 -152.1250 -117.1679 557318.8239 23.8684 24.3275 PRESSURE: 47440 8.06327 227.434 121.252 218.72 25.768 4.953 -1.33746 -9.81161 -149.53 GPRESSURE: 47440 33.5739 217.181 58.8292 188.034 53.0748 -38.1186 -31.9618 -74.1108 -98.0875 PRESSAVG: 47440 -0.172511 11.2833 -8.87164 1.32638 81.5443 -91.6669 -60.2185 -87.6782 -108.973 GPRESSAVG: 47440 -0.465457 12.2324 -16.438 3.84266 80.9504 -98.3473 -60.2025 -84.6499 -107.943 TIMING: 47440 CPU: 143.116, 0.00289957/step Wall: 143.116, 0.00289957/step, 0.364508 hours remaining, 205.457031 MB of memory in use. ENERGY: 47440 708.5701 2074.2755 1970.2796 123.9353 -205841.8563 17570.2790 119.0434 0.0000 34019.8521 -149255.6214 297.1038 -183275.4735 -149160.6906 298.2944 -38.5661 -3.8129 556511.4491 -9.2004 -9.1528 PRESSURE: 47480 -325.852 93.1673 89.431 103.778 58.6946 -7.70512 -34.8365 -85.7545 -16.3545 GPRESSURE: 47480 -231.358 99.6922 10.3794 119.488 81.7401 67.455 74.4337 -70.9571 -36.1659 PRESSAVG: 47480 -42.631 90.647 108.692 85.3569 186.207 3.89596 -27.3055 -39.353 -73.6646 GPRESSAVG: 47480 -38.2717 85.8602 118.093 88.5101 187.329 1.73911 -30.3379 -40.7057 -78.8043 TIMING: 47480 CPU: 143.233, 0.00292391/step Wall: 143.233, 0.00292391/step, 0.367535 hours remaining, 205.457031 MB of memory in use. ENERGY: 47480 750.4349 2045.9408 1992.9689 125.5113 -206159.4132 17708.1835 115.9041 0.0000 34159.5076 -149260.9620 298.3235 -183420.4696 -149156.8036 298.4113 -94.5038 -61.9281 556300.7786 23.3038 23.4175 PRESSURE: 47520 -85.7185 19.3813 159.666 21.294 -214.811 -49.6553 58.0736 -32.2658 129.957 GPRESSURE: 47520 -64.9076 10.2762 205.4 -20.5846 -190.041 68.361 5.25793 -75.9128 192.623 PRESSAVG: 47520 0.405318 -6.10979 68.5714 -4.66406 -14.2488 126.964 -32.7363 94.484 -34.4722 GPRESSAVG: 47520 -0.170823 -4.44883 65.454 -6.85782 -15.2073 140.102 -34.3684 89.684 -31.0203 TIMING: 47520 CPU: 143.349, 0.00290115/step Wall: 143.349, 0.00290115/step, 0.364642 hours remaining, 205.457031 MB of memory in use. ENERGY: 47520 759.4775 2089.6684 1972.3287 114.7957 -206275.3864 17777.8229 113.0772 0.0000 34111.2849 -149336.9312 297.9023 -183448.2161 -149244.1114 297.6642 -56.8574 -20.7751 556197.3888 -16.1052 -15.4662 PRESSURE: 47560 -20.3115 133.775 245.088 149.999 -99.2722 -5.51224 83.2396 64.1624 -174.738 GPRESSURE: 47560 65.5968 118.262 252.017 128.316 -40.873 -4.57726 36.62 103.224 -209.761 PRESSAVG: 47560 -17.3816 49.7959 169.103 65.5817 12.9041 -51.2939 21.7011 0.389343 -34.0264 GPRESSAVG: 47560 -21.9363 49.021 164.497 64.3294 21.9186 -52.5217 29.2821 -0.915386 -39.3641 TIMING: 47560 CPU: 143.465, 0.00289164/step Wall: 143.465, 0.00289164/step, 0.363415 hours remaining, 205.457031 MB of memory in use. ENERGY: 47560 729.6339 2068.5948 1986.3718 127.4088 -206511.7236 17923.9374 116.9608 0.0000 34279.7995 -149279.0169 299.3740 -183558.8163 -149180.5099 297.7840 -98.1073 -61.6791 557112.7779 -12.8346 -13.1272 PRESSURE: 47600 -158.638 -42.8038 229.396 -65.2293 -15.6645 83.5023 161.358 99.3571 -382.276 GPRESSURE: 47600 -132.923 -50.7856 265.603 -29.3387 31.6782 108.308 147.029 -46.4668 -359.716 PRESSAVG: 47600 54.504 21.3614 84.8235 24.4148 106.247 42.218 -23.8108 88.2178 -36.0689 GPRESSAVG: 47600 59.431 26.4623 90.2365 29.21 99.3964 31.846 -23.0368 92.8138 -33.084 TIMING: 47600 CPU: 143.582, 0.00292611/step Wall: 143.582, 0.00292611/step, 0.367715 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 47600 752.6203 2047.1515 1980.9455 108.9276 -206357.9470 17873.2454 120.2168 0.0000 34164.2054 -149310.6345 298.3645 -183474.8399 -149206.0947 299.2304 -185.5265 -153.6535 557216.9653 41.5608 41.9145 PRESSURE: 47640 50.4761 -103.042 -183.42 -129.76 -492.17 -4.84354 -266.915 -72.9703 -289.649 GPRESSURE: 47640 142.89 13.8906 -236.921 -212.715 -465.339 15.8731 -250.903 -135.901 -312.158 PRESSAVG: 47640 37.7654 82.3456 16.4284 55.6241 62.2324 -31.75 -54.5366 -55.2413 -165.181 GPRESSAVG: 47640 39.5058 77.4538 12.6281 54.6871 58.3758 -17.4687 -60.0532 -58.3929 -162.791 TIMING: 47640 CPU: 143.699, 0.00291739/step Wall: 143.699, 0.00291739/step, 0.366586 hours remaining, 205.457031 MB of memory in use. ENERGY: 47640 762.9895 2073.8131 1979.5046 111.2242 -206356.7019 17680.2991 115.1420 0.0000 34304.8070 -149328.9225 299.5924 -183633.7295 -149228.2147 297.9052 -243.7812 -211.5357 557654.1729 -21.7276 -21.6365 PRESSURE: 47680 88.2343 43.1894 43.8392 24.1189 -11.8172 296.025 -20.8439 160.403 110.004 GPRESSURE: 47680 70.3641 45.0538 97.0015 -27.3493 96.6334 314.049 -19.2284 62.3578 115.124 PRESSAVG: 47680 150.48 97.6675 -76.3438 76.3677 -77.0659 6.82988 -155.464 -96.3191 -89.4809 GPRESSAVG: 47680 145.662 105.239 -74.7797 68.6538 -75.1779 1.82564 -163.294 -90.8015 -86.4087 TIMING: 47680 CPU: 143.814, 0.00289633/step Wall: 143.814, 0.00289633/step, 0.363908 hours remaining, 205.457031 MB of memory in use. ENERGY: 47680 751.3905 2070.1295 1974.2687 115.5894 -206450.1522 17915.9706 110.5589 0.0000 34202.4346 -149309.8100 298.6984 -183512.2446 -149221.6614 298.5184 62.1405 94.0404 557000.8295 -5.3556 -5.3083 PRESSURE: 47720 -112.208 -280.183 52.4216 -224.295 -52.4444 44.9282 -36.1828 -136.567 116.895 GPRESSURE: 47720 -29.0346 -277.952 36.768 -185.111 -73.6279 104.665 -71.3256 -94.7937 154.655 PRESSAVG: 47720 1.775 17.3459 65.7283 21.747 14.9209 130.201 0.672332 -41.5042 23.3356 GPRESSAVG: 47720 -4.8807 19.2615 66.1558 22.6548 16.8405 136.971 2.35228 -49.2493 27.1945 TIMING: 47720 CPU: 143.931, 0.00290384/step Wall: 143.931, 0.00290384/step, 0.364819 hours remaining, 205.457031 MB of memory in use. ENERGY: 47720 739.2335 2051.7656 1996.7696 102.8262 -206423.1062 17975.3465 104.3435 0.0000 34173.7287 -149279.0926 298.4477 -183452.8213 -149191.2128 298.3340 -15.9194 17.3309 557479.6791 13.3438 13.0514 PRESSURE: 47760 -141.41 98.4933 210.874 221.444 -20.3811 41.067 98.9421 -122.808 6.55763 GPRESSURE: 47760 -65.582 1.06572 244.167 236.054 41.5731 55.5076 97.1885 -206.458 -21.467 PRESSAVG: 47760 105.861 -122.219 90.1646 -23.9067 -136.374 74.7402 -21.269 -80.9908 38.1226 GPRESSAVG: 47760 119.019 -138.349 92.0698 -18.3605 -137.907 51.8456 -15.9332 -66.2407 27.8846 TIMING: 47760 CPU: 144.047, 0.00291368/step Wall: 144.047, 0.00291368/step, 0.366024 hours remaining, 205.457031 MB of memory in use. ENERGY: 47760 736.8720 2045.8001 1971.2388 111.9947 -206203.5464 17655.3178 112.6919 0.0000 34318.1437 -149251.4873 299.7089 -183569.6310 -149152.4933 298.1275 -51.7446 -15.1587 557580.0102 2.5365 2.9986 PRESSURE: 47800 -59.4729 -21.7518 179.312 75.7862 -17.3161 33.2407 137.028 -144.826 85.5795 GPRESSURE: 47800 12.1343 14.3613 51.1139 39.7637 6.16669 59.8312 190.534 -139.404 102.809 PRESSAVG: 47800 -92.1189 -42.8075 208.992 65.4933 26.035 -0.427356 146.728 -195.142 171.92 GPRESSAVG: 47800 -99.1536 -37.8201 207.218 57.3895 30.2716 5.70531 149.225 -200.335 175.726 TIMING: 47800 CPU: 144.164, 0.00292705/step Wall: 144.164, 0.00292705/step, 0.36767 hours remaining, 205.457031 MB of memory in use. ENERGY: 47800 710.7249 2074.5348 1968.4075 122.3270 -206159.3340 17787.8242 122.0042 0.0000 34158.7861 -149214.7252 298.3172 -183373.5113 -149117.8748 298.9476 2.9302 40.3698 557961.9299 35.2789 35.6145 PRESSURE: 47840 -13.6328 -74.5093 50.6078 -12.1164 -76.5526 36.6626 21.5111 -78.3282 -244.399 GPRESSURE: 47840 -4.95826 -106.093 75.8115 -13.7514 42.2692 87.3114 59.8059 -107.981 -258.788 PRESSAVG: 47840 -6.06592 -59.7629 124.027 31.5449 -41.0682 93.1618 78.5929 -41.1661 -42.6137 GPRESSAVG: 47840 -4.92343 -54.8113 121.544 39.8458 -46.2308 99.4186 76.7011 -46.5037 -39.8466 TIMING: 47840 CPU: 144.279, 0.00287707/step Wall: 144.279, 0.00287706/step, 0.361359 hours remaining, 205.457031 MB of memory in use. ENERGY: 47840 737.4442 2050.4847 1964.7981 120.7199 -206144.6068 17762.6072 117.1463 0.0000 34172.5093 -149218.8971 298.4370 -183391.4064 -149124.5495 299.4531 -111.5280 -73.8258 558100.0750 -29.9160 -30.3336 PRESSURE: 47880 146.717 -126.186 15.3245 -164.785 -19.0288 -123.406 -30.0588 -205.864 -2.17714 GPRESSURE: 47880 170.655 -135.747 69.9834 -216.45 15.813 -69.9694 -41.2213 -294.188 34.5401 PRESSAVG: 47880 86.245 50.4778 72.1344 49.3694 44.9715 63.3352 44.4537 -30.4615 -114.39 GPRESSAVG: 47880 83.8019 40.0213 68.8167 56.4883 46.1862 63.2051 46.5465 -33.1652 -112.974 TIMING: 47880 CPU: 144.396, 0.00291505/step Wall: 144.396, 0.00291505/step, 0.366098 hours remaining, 205.457031 MB of memory in use. ENERGY: 47880 692.3297 2074.7196 1969.5417 120.6864 -205978.4336 17781.2623 108.9661 0.0000 34043.8413 -149187.0865 297.3133 -183230.9278 -149084.8163 297.6885 41.8369 73.6695 557633.3960 5.6089 5.6714 PRESSURE: 47920 -61.0488 -54.5748 11.2133 -91.8965 -406.495 -22.2606 -9.02569 -41.9364 -178.009 GPRESSURE: 47920 -16.1049 -32.4058 59.2807 -113.024 -336.444 98.2945 2.77434 -111.288 -191.283 PRESSAVG: 47920 -76.8709 -86.2938 83.2797 -119.827 -107.126 68.966 58.6628 -5.12763 -52.1768 GPRESSAVG: 47920 -77.3084 -81.1627 81.174 -130.815 -103.12 68.3131 58.7715 -3.34227 -56.0579 TIMING: 47920 CPU: 144.513, 0.00292481/step Wall: 144.513, 0.00292481/step, 0.367291 hours remaining, 205.457031 MB of memory in use. ENERGY: 47920 738.1957 2086.7894 1975.2849 125.7401 -205961.5235 17655.7606 114.6690 0.0000 34072.7818 -149192.3020 297.5661 -183265.0838 -149099.7045 297.7787 -215.1842 -181.2772 557886.6598 -78.7246 -78.8289 PRESSURE: 47960 5.04348 69.4226 90.7676 18.6014 9.46164 62.8018 -13.4558 112.303 -247.605 GPRESSURE: 47960 115.126 24.4649 96.3738 60.0709 28.0356 82.3154 24.778 121.748 -263.179 PRESSAVG: 47960 193.85 -17.3938 117.429 -69.2235 -48.7202 -71.3716 61.7374 -38.049 -134.106 GPRESSAVG: 47960 193.562 -11.3255 113.238 -60.8182 -49.8333 -78.0764 70.8984 -32.7555 -131.151 TIMING: 47960 CPU: 144.629, 0.00290188/step Wall: 144.629, 0.00290188/step, 0.364379 hours remaining, 205.457031 MB of memory in use. ENERGY: 47960 760.8293 2088.1908 1966.9213 108.6329 -206347.6425 17872.7087 126.8740 0.0000 34284.6584 -149138.8269 299.4164 -183423.4853 -149045.3023 299.1064 -77.6999 -40.0058 556813.8018 3.6744 4.1928 PRESSURE: 48000 -116.773 -125.183 146.163 -133.552 -38.9027 -1.79649 7.95277 113.922 -290.278 GPRESSURE: 48000 -111.513 -178.511 71.093 -127.623 38.1514 130.166 -20.4624 76.2169 -256.167 PRESSAVG: 48000 167.17 32.2086 203.601 1.07707 -24.718 -61.5611 74.0987 30.9724 -146.707 GPRESSAVG: 48000 168.009 32.6944 209.174 1.3203 -21.1709 -58.8685 58.4869 38.7496 -151.626 TIMING: 48000 CPU: 144.748, 0.00296583/step Wall: 144.748, 0.00296583/step, 0.372377 hours remaining, 205.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48000 725.4000 2050.7673 1995.0068 132.8300 -205962.8151 17677.5406 120.1650 0.0000 34144.0572 -149117.0483 298.1885 -183261.1055 -149020.0533 299.1690 -148.6513 -109.8429 557187.7659 -1.4183 -1.5958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 48040 -52.4445 -181.919 6.51582 -124.644 -42.096 131.811 -122.172 116.401 -199.2 GPRESSURE: 48040 -51.7342 -144.696 -35.4958 -168.739 -20.8986 129.104 -57.4715 124.588 -120.111 PRESSAVG: 48040 30.1777 -80.7662 55.6595 -62.4225 0.170096 52.7237 -90.707 98.9961 -85.1014 GPRESSAVG: 48040 29.8985 -84.3173 54.0004 -66.9457 -2.64994 49.685 -80.3682 93.2516 -80.4521 TIMING: 48040 CPU: 145.015, 0.00669634/step Wall: 145.015, 0.00669634/step, 0.840689 hours remaining, 205.582031 MB of memory in use. ENERGY: 48040 701.6163 2034.0288 2019.8179 119.9767 -206212.0599 17700.6957 123.4235 0.0000 34461.0809 -149051.4201 300.9572 -183512.5010 -148957.6434 298.8866 -97.9134 -64.2480 556542.0647 -18.2512 -17.7345 PRESSURE: 48080 -130.735 -149.506 -37.2684 -94.8786 167.14 54.0308 -38.3449 -88.694 -243.532 GPRESSURE: 48080 -80.4335 -125.536 -112.281 -159.593 196.327 61.2723 9.38802 -70.1427 -217.07 PRESSAVG: 48080 79.3831 -123.875 -80.8145 -56.1746 132.577 -12.9579 -127.121 -88.265 -64.5915 GPRESSAVG: 48080 82.6986 -129.24 -79.4761 -54.8719 126.066 -11.4549 -124.025 -82.1888 -62.3678 TIMING: 48080 CPU: 145.131, 0.00289651/step Wall: 145.131, 0.00289651/step, 0.363609 hours remaining, 205.582031 MB of memory in use. ENERGY: 48080 753.2542 2043.1102 1988.2523 110.3038 -206108.8162 17645.1756 122.3915 0.0000 34362.8781 -149083.4505 300.0996 -183446.3286 -148980.3292 299.5844 -69.0421 -33.7257 557116.1178 49.1229 48.7989 PRESSURE: 48120 -80.6459 -112.092 -108.113 -71.277 -149.759 140.055 -30.9387 -10.0887 -116.01 GPRESSURE: 48120 -71.6066 -26.9575 -48.9173 -110.269 -78.6837 112.341 14.4202 25.4844 -95.9825 PRESSAVG: 48120 -31.3298 -170.905 -34.4465 -123.139 28.5669 92.0052 16.4173 -56.4604 9.77766 GPRESSAVG: 48120 -34.3622 -161.318 -35.1303 -130.093 29.5766 102.612 12.8821 -61.5129 9.88162 TIMING: 48120 CPU: 145.247, 0.00288852/step Wall: 145.247, 0.00288851/step, 0.362573 hours remaining, 205.582031 MB of memory in use. ENERGY: 48120 702.5554 2018.3993 1992.4535 114.6175 -205891.2622 17630.4254 119.0550 0.0000 34281.7609 -149031.9953 299.3911 -183313.7562 -148934.8740 298.9707 -115.4717 -82.0909 558254.1871 2.3383 1.6987 PRESSURE: 48160 -259.744 109.922 -183.06 132.514 111.931 98.7049 -96.5916 70.1977 -210.285 GPRESSURE: 48160 -245.443 205.146 -169.91 106.422 130.929 138.987 -49.5832 102.438 -139.386 PRESSAVG: 48160 -24.0578 30.7117 -74.7571 60.3111 189.88 131.155 -0.0510936 24.8063 -112.793 GPRESSAVG: 48160 -24.7534 26.5642 -82.296 66.7859 193.244 131.85 0.561551 23.953 -115.695 TIMING: 48160 CPU: 145.363, 0.00289393/step Wall: 145.363, 0.00289393/step, 0.363221 hours remaining, 205.582031 MB of memory in use. ENERGY: 48160 692.4988 2055.8043 1993.9165 116.2213 -205769.8134 17648.5031 110.1668 0.0000 34041.4242 -149111.2784 297.2922 -183152.7026 -149017.2844 298.1217 -119.3658 -84.6333 558019.9440 17.6764 17.5985 PRESSURE: 48200 -188.667 -101.007 -95.8403 -42.688 -97.1914 -121.662 -72.4528 5.26496 -222.554 GPRESSURE: 48200 -159.157 -188.862 -124.625 3.77528 -60.6003 -138.896 -54.7413 -17.2829 -201.43 PRESSAVG: 48200 -77.507 -24.8154 -178.597 13.5279 -61.1332 -38.9271 -119.765 17.5969 -9.15705 GPRESSAVG: 48200 -85.1099 -24.5116 -167.299 13.3503 -53.7504 -46.7616 -128.914 13.1239 -10.6523 TIMING: 48200 CPU: 145.479, 0.00290012/step Wall: 145.479, 0.00290012/step, 0.363965 hours remaining, 205.582031 MB of memory in use. ENERGY: 48200 746.1099 2063.7397 1982.8788 113.8481 -205955.5486 17522.5581 99.8712 0.0000 34262.9426 -149163.6004 299.2268 -183426.5429 -149073.0645 298.1126 -169.4708 -140.3958 558343.7705 -49.2657 -49.8375 PRESSURE: 48240 137.772 94.7597 72.2752 174.746 100.651 -57.4972 3.21356 143.782 -99.2815 GPRESSURE: 48240 116.407 64.7568 165.253 229.974 169.557 -38.0471 -21.926 91.5111 -49.7693 PRESSAVG: 48240 -31.6857 17.3519 23.9047 88.5752 125.877 -47.8251 1.59509 131.301 -141.427 GPRESSAVG: 48240 -28.8623 12.3488 16.3562 91.3521 122.657 -54.3757 0.209965 131.026 -139.024 TIMING: 48240 CPU: 145.595, 0.00291014/step Wall: 145.595, 0.00291014/step, 0.36519 hours remaining, 205.582031 MB of memory in use. ENERGY: 48240 732.7177 2043.2416 1960.1580 102.4546 -206318.2977 17999.2517 113.6166 0.0000 34217.4934 -149149.3641 298.8299 -183366.8575 -149048.6502 298.2879 46.3805 78.7314 557828.3590 -15.7451 -15.0765 PRESSURE: 48280 -103.515 -114.859 144.221 -20.8918 214.608 -128.124 52.413 11.3214 251.389 GPRESSURE: 48280 -59.3999 -126.66 111.58 -6.13717 243.439 -184.511 -23.9921 -44.675 263.754 PRESSAVG: 48280 -105.782 52.1985 59.7531 135.811 103.228 -10.6169 -32.4865 161.607 149.506 GPRESSAVG: 48280 -104.354 50.4922 65.4406 131.7 99.4446 -0.88951 -24.9088 160.498 150.743 TIMING: 48280 CPU: 145.712, 0.00293042/step Wall: 145.712, 0.00293041/step, 0.367702 hours remaining, 205.582031 MB of memory in use. ENERGY: 48280 763.3721 2033.3645 1984.9134 112.4858 -206331.9460 17862.6086 117.2714 0.0000 34329.5048 -149128.4254 299.8081 -183457.9303 -149029.8534 299.8849 120.8274 149.2644 557473.6952 48.9839 48.6111 LDB: ============= START OF LOAD BALANCING ============== 149.122 LDB: ============== END OF LOAD BALANCING =============== 149.122 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 149.123 PRESSURE: 48320 -184.607 -71.548 163.133 -4.77086 173.083 -45.9826 48.4124 21.7432 243.319 GPRESSURE: 48320 -101.471 -118.5 105.805 41.134 175.42 -49.3509 79.2726 55.4931 254.566 PRESSAVG: 48320 -36.0015 -69.2495 33.4139 19.4148 11.3061 -79.963 -77.8434 33.5675 51.0287 GPRESSAVG: 48320 -34.2233 -67.5306 26.6397 16.8076 6.74664 -77.5122 -76.6465 31.8454 54.3111 TIMING: 48320 CPU: 145.831, 0.00297167/step Wall: 145.831, 0.00297168/step, 0.372846 hours remaining, 206.867188 MB of memory in use. ENERGY: 48320 697.1350 2053.4731 1978.7982 123.2500 -206180.7211 17827.8451 108.5250 0.0000 34188.9446 -149202.7502 298.5806 -183391.6948 -149105.9318 298.5588 77.2651 109.5047 557743.0534 8.7778 8.9448 PRESSURE: 48360 -37.6977 160.083 51.9739 199.167 -154.172 -1.72392 -14.9608 12.1403 43.4942 GPRESSURE: 48360 -18.8421 150.884 74.4616 68.3656 -91.8705 138.309 7.10024 -102.103 67.3152 PRESSAVG: 48360 21.2308 -10.0107 116.785 42.8346 -8.12152 -110.34 15.765 -74.4233 24.228 GPRESSAVG: 48360 21.3351 -2.03243 117.868 46.7487 -4.63604 -114.71 14.9959 -66.2453 20.0109 TIMING: 48360 CPU: 145.949, 0.00295439/step Wall: 145.949, 0.00295439/step, 0.370644 hours remaining, 206.937500 MB of memory in use. ENERGY: 48360 716.8490 2011.2218 1997.9043 115.2908 -205885.4634 17733.6935 116.7279 0.0000 33993.9308 -149199.8453 296.8775 -183193.7761 -149106.8909 298.0196 -49.4583 -14.4658 558760.1679 12.4458 12.2367 LDB: ============= START OF LOAD BALANCING ============== 149.417 LDB: Largest compute 4820 load 0.029546 is 25.3% of average load 0.116962 LDB: Average compute 0.001710 is 1.5% of average load 0.116962 LDB: TIME 149.419 LOAD: AVG 0.116962 MAX 0.160289 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.938 MB LDB: TIME 149.42 LOAD: AVG 0.116962 MAX 0.160289 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.938 MB LDB: TIME 149.42 LOAD: AVG 0.116962 MAX 0.160289 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 149.421 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 149.426 PRESSURE: 48400 -276.624 53.1171 33.2474 71.1836 -340.915 -100.456 -41.4341 -135.601 -241.697 GPRESSURE: 48400 -234.613 -10.6429 43.7189 40.0501 -296.477 -50.1501 37.0676 -148.872 -226.986 PRESSAVG: 48400 -80.355 39.4728 25.3235 59.717 -27.0853 -33.1448 -25.2135 -47.5369 14.5711 GPRESSAVG: 48400 -77.3037 23.1787 31.2317 61.7336 -24.2107 -37.7059 -25.1816 -54.398 8.65378 TIMING: 48400 CPU: 146.075, 0.00313425/step Wall: 146.075, 0.00313425/step, 0.393174 hours remaining, 203.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48400 728.7404 2057.9435 1981.0021 113.2523 -205958.5652 17618.2274 123.3589 0.0000 34132.7239 -149203.3167 298.0896 -183336.0406 -149102.9488 298.0365 -286.4120 -252.6918 558955.5888 -30.9564 -30.9535 PRESSURE: 48440 -184.312 44.5793 51.0051 71.2207 -75.5497 61.5845 35.9938 54.2539 -219.809 GPRESSURE: 48440 -124.089 84.8704 66.7724 11.2871 -35.5082 -19.1428 35.9483 71.2312 -222.777 PRESSAVG: 48440 21.6639 -13.2923 70.411 14.2292 -19.891 -72.4265 21.5889 -95.6768 31.4494 GPRESSAVG: 48440 24.9347 5.3166 70.5068 14.8925 -24.6084 -71.2169 17.3006 -89.9922 30.8787 TIMING: 48440 CPU: 146.192, 0.00294046/step Wall: 146.192, 0.00294046/step, 0.368832 hours remaining, 203.726562 MB of memory in use. ENERGY: 48440 758.2723 2037.1320 2002.8639 111.9507 -206357.3981 17783.6967 115.6551 0.0000 34343.6438 -149204.1837 299.9316 -183547.8275 -149105.2718 299.2820 -159.8901 -127.4580 557686.6336 11.0741 10.4017 PRESSURE: 48480 54.6239 113.42 1.07871 101.202 74.5388 -178.09 16.8483 -139.294 129.256 GPRESSURE: 48480 92.1956 54.3358 -44.4654 92.451 146.503 -175.65 30.2355 -173.679 125.117 PRESSAVG: 48480 -31.6815 -38.908 5.96513 -29.1859 34.4629 -81.778 15.8118 -71.2624 -30.4579 GPRESSAVG: 48480 -36.0573 -41.0278 9.15329 -37.8765 31.0292 -82.3615 17.2647 -74.5472 -23.0308 TIMING: 48480 CPU: 146.309, 0.00291884/step Wall: 146.309, 0.00291884/step, 0.366087 hours remaining, 203.726562 MB of memory in use. ENERGY: 48480 707.1345 2019.3347 1981.7882 111.1649 -206262.2029 18077.7566 113.8676 0.0000 34058.3832 -149192.7732 297.4403 -183251.1564 -149099.7437 298.2582 86.1395 121.2720 557113.3132 -9.2255 -9.3530 PRESSURE: 48520 -126.9 140.153 -51.1544 91.5975 -161.855 -14.8649 -50.7833 41.6474 -167.596 GPRESSURE: 48520 -94.6473 150.045 -2.22203 51.8096 -126.856 -20.3724 -99.7173 65.5737 -149.747 PRESSAVG: 48520 -39.7415 35.1752 -83.6289 1.69167 -10.1547 -54.0322 -59.0445 -2.06789 68.524 GPRESSAVG: 48520 -42.3512 41.6269 -88.3154 13.207 -3.89572 -52.8395 -61.4679 7.86369 63.4909 TIMING: 48520 CPU: 146.425, 0.00289944/step Wall: 146.425, 0.00289945/step, 0.363623 hours remaining, 203.726562 MB of memory in use. ENERGY: 48520 711.7035 2069.2540 1995.2892 117.1891 -206014.0746 17702.0799 114.1994 0.0000 34108.5383 -149195.8212 297.8783 -183304.3595 -149105.9953 297.9981 -152.1169 -123.7502 557314.2114 6.2093 5.7480 PRESSURE: 48560 -132.719 -60.1394 -176.219 -98.4575 -50.8331 91.1844 -258.584 126.375 133.961 GPRESSURE: 48560 -197.61 -66.0979 -73.9944 -83.8092 83.6947 44.5246 -314.222 135.957 153.602 PRESSAVG: 48560 -58.7488 75.4695 -80.9749 35.6325 24.0928 -13.3633 -129.245 43.5259 3.86608 GPRESSAVG: 48560 -56.6082 76.0704 -80.6664 21.5042 18.9448 -11.2497 -125.081 35.95 6.21043 TIMING: 48560 CPU: 146.54, 0.00288592/step Wall: 146.54, 0.00288592/step, 0.361894 hours remaining, 203.726562 MB of memory in use. ENERGY: 48560 712.3811 2079.1952 1977.8332 136.4073 -206224.8657 17755.9236 122.0332 0.0000 34221.0567 -149220.0354 298.8610 -183441.0921 -149116.3478 297.5396 -16.5304 13.2288 556962.2836 -10.2633 -10.4843 PRESSURE: 48600 -108.181 47.3886 127.794 11.9699 -126.764 31.8669 23.5855 48.2803 -112.965 GPRESSURE: 48600 -51.848 140.5 74.5303 -6.81873 -117.149 -7.6444 10.7799 114.563 -78.8306 PRESSAVG: 48600 -13.5336 12.2459 43.6577 -26.5843 -8.86323 -18.6445 -51.1425 0.795116 87.0819 GPRESSAVG: 48600 -10.9855 10.0284 36.3448 -20.4651 -7.22335 -25.3724 -47.701 4.08814 83.014 TIMING: 48600 CPU: 146.657, 0.00290587/step Wall: 146.657, 0.00290587/step, 0.364364 hours remaining, 203.726562 MB of memory in use. ENERGY: 48600 705.1299 2024.8474 1992.4404 114.0449 -206016.0747 17651.7198 108.2188 0.0000 34242.6618 -149177.0117 299.0497 -183419.6736 -149079.8005 299.3015 -115.9697 -82.6092 557424.5021 21.5617 21.6017 PRESSURE: 48640 -192.666 -64.1056 -23.9027 -91.121 77.9163 -100.996 -114.706 -70.3187 -60.9127 GPRESSURE: 48640 -130.26 -75.5483 39.2894 -98.1927 103.242 -92.0169 -155.499 -135.387 -40.0268 PRESSAVG: 48640 -103.153 8.12624 93.6574 -30.6226 98.7011 -93.9927 -7.33536 -66.8647 -130.052 GPRESSAVG: 48640 -106.223 12.0375 95.3799 -38.9812 100.098 -91.4727 -8.55238 -68.653 -128.105 TIMING: 48640 CPU: 146.773, 0.0029068/step Wall: 146.773, 0.0029068/step, 0.364448 hours remaining, 203.726562 MB of memory in use. ENERGY: 48640 707.0993 2038.5575 1976.2997 106.4225 -206201.6928 17812.2277 103.8187 0.0000 34360.2319 -149097.0357 300.0765 -183457.2676 -148996.9240 299.5999 -58.5543 -22.3484 556872.4669 -44.8345 -44.7435 PRESSURE: 48680 74.6899 67.9867 150.404 24.2696 26.1383 269.042 149.674 225.555 -52.3278 GPRESSURE: 48680 146.87 102.433 205.156 1.0609 -1.2847 218.207 118.955 146.269 2.40012 PRESSAVG: 48680 16.9797 -25.7683 74.5491 -49.4036 48.7632 41.4242 20.6993 17.4779 1.80646 GPRESSAVG: 48680 11.9633 -37.4512 89.3963 -43.2177 55.2277 48.0024 11.6374 7.29169 0.633513 TIMING: 48680 CPU: 146.888, 0.0028835/step Wall: 146.888, 0.0028835/step, 0.361495 hours remaining, 203.726562 MB of memory in use. ENERGY: 48680 699.4257 2102.3315 1987.3099 125.9919 -206083.0905 17793.1984 116.4521 0.0000 34167.3120 -149091.0691 298.3916 -183258.3811 -148994.7566 299.7400 16.1668 49.3285 556961.0596 22.5165 22.6082 PRESSURE: 48720 23.2538 3.83151 12.2726 -43.7463 80.4344 54.5741 59.3302 56.406 -348.715 GPRESSURE: 48720 58.468 85.1917 17.2761 -28.9675 86.9197 -11.197 100.811 35.6991 -291.571 PRESSAVG: 48720 102.405 89.3926 -49.2922 28.3672 65.2048 114.563 4.30225 97.8493 -125.456 GPRESSAVG: 48720 102.497 90.4256 -67.5811 34.6382 59.0614 107.03 13.2443 110.5 -119.794 TIMING: 48720 CPU: 147.004, 0.00289609/step Wall: 147.004, 0.00289609/step, 0.363041 hours remaining, 203.726562 MB of memory in use. ENERGY: 48720 733.8162 2098.4900 1966.0992 122.4982 -206175.1300 17919.9579 116.6539 0.0000 34081.8723 -149135.7423 297.6455 -183217.6146 -149036.5010 299.0909 -81.6755 -48.7279 557109.4524 14.0512 13.9216 PRESSURE: 48760 -146.522 121.863 56.4449 68.6897 306.146 -59.0968 53.8722 -37.4964 -196.489 GPRESSURE: 48760 -108.385 173.061 51.4188 41.8369 324.687 -19.5258 75.723 -106.728 -150.692 PRESSAVG: 48760 -4.14003 53.039 67.4026 5.99604 133.557 -43.1095 71.6166 -26.049 -237.03 GPRESSAVG: 48760 3.76307 56.7628 67.1591 4.29351 128.684 -35.8724 65.3819 -35.13 -239.389 TIMING: 48760 CPU: 147.12, 0.00290854/step Wall: 147.12, 0.00290854/step, 0.364569 hours remaining, 203.726562 MB of memory in use. ENERGY: 48760 714.1631 2044.5343 1974.3334 106.8555 -205971.5763 17669.2680 119.2070 0.0000 34259.7462 -149083.4689 299.1989 -183343.2151 -148985.1391 299.1157 -12.2882 21.8701 556713.1922 -35.8711 -35.6474 PRESSURE: 48800 -71.5076 63.3691 -16.8518 57.7448 -97.638 59.758 -85.9593 -11.318 -170.288 GPRESSURE: 48800 -71.1735 66.7634 -13.9456 6.17907 -81.0968 21.43 -120.832 -0.0546247 -88.1932 PRESSAVG: 48800 -51.7824 69.814 5.76043 47.4904 226.53 23.054 -33.981 7.62638 -74.3536 GPRESSAVG: 48800 -62.6437 65.9485 20.7916 34.8909 231.647 19.2054 -31.3091 11.7613 -69.2764 TIMING: 48800 CPU: 147.237, 0.00291614/step Wall: 147.237, 0.00291614/step, 0.365489 hours remaining, 203.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 48800 738.1040 2021.1287 1987.4925 111.8151 -205909.3349 17701.9455 128.9188 0.0000 34096.8878 -149123.0425 297.7766 -183219.9304 -149026.3025 298.6169 -113.1445 -80.1545 556272.9041 33.4646 33.2424 PRESSURE: 48840 178.375 61.0808 132.337 76.5938 18.0109 -97.7666 91.0351 -138.984 -110.628 GPRESSURE: 48840 233.6 74.5869 128.804 -47.5362 87.0821 -27.9877 112.227 -178.587 -129.519 PRESSAVG: 48840 10.6907 65.4138 79.0084 63.245 98.0877 -112.112 26.2735 -184.23 -55.2967 GPRESSAVG: 48840 14.3658 71.5877 67.8915 76.7217 98.1123 -109.977 35.3047 -181.975 -58.3657 TIMING: 48840 CPU: 147.353, 0.00290561/step Wall: 147.353, 0.00290561/step, 0.364137 hours remaining, 203.726562 MB of memory in use. ENERGY: 48840 699.5694 2049.3562 1994.0604 113.1772 -205843.7259 17756.8050 112.1093 0.0000 34095.4604 -149023.1880 297.7641 -183118.6484 -148928.3299 298.8197 28.5859 63.7209 556145.3607 17.8272 18.0375 PRESSURE: 48880 70.7278 -116.086 53.5598 -35.9913 37.3609 -229.607 80.651 -118.746 173.449 GPRESSURE: 48880 133.499 -24.3497 67.7267 -72.256 72.262 -211.686 56.9666 -129.266 178.048 PRESSAVG: 48880 191.281 -48.7878 149.777 -8.04471 -57.6105 -114.259 138.13 -79.6027 -107.377 GPRESSAVG: 48880 190.879 -46.3372 151.443 -12.8441 -50.1867 -106.811 126.793 -82.9519 -112.84 TIMING: 48880 CPU: 147.468, 0.00287819/step Wall: 147.468, 0.00287819/step, 0.360669 hours remaining, 203.726562 MB of memory in use. ENERGY: 48880 717.6986 2040.1781 1984.9014 109.4514 -206341.0246 18030.0775 113.8471 0.0000 34340.0619 -149004.8085 299.9003 -183344.8704 -148914.1035 298.8015 93.8460 127.9363 555457.3820 8.7643 9.2842 PRESSURE: 48920 -301.807 106.941 4.55945 267.046 -254.228 -216.2 -18.6916 -63.509 -232.299 GPRESSURE: 48920 -229.069 95.891 -63.7327 294.64 -250.761 -189.002 57.7758 -20.0399 -206.115 PRESSAVG: 48920 -6.32458 -16.5252 15.2858 108.468 73.6909 -200.088 31.9469 -57.1 6.41178 GPRESSAVG: 48920 3.53816 -22.251 14.0079 111.629 63.5795 -219.737 36.6364 -45.6244 5.82294 TIMING: 48920 CPU: 147.584, 0.00289459/step Wall: 147.584, 0.00289459/step, 0.362692 hours remaining, 203.726562 MB of memory in use. ENERGY: 48920 699.1731 2035.3142 1975.3137 121.2436 -205623.2606 17427.3979 117.8801 0.0000 34232.4581 -149014.4800 298.9606 -183246.9381 -148923.0826 299.1597 -262.7781 -228.6482 556402.4675 24.5927 24.3135 PRESSURE: 48960 26.8939 -79.6671 -1.00114 46.0132 -52.083 2.66194 39.8341 142.361 -120.387 GPRESSURE: 48960 24.3639 52.0421 2.08776 -4.22586 -17.2864 -14.1457 -32.0558 142.219 -42.6556 PRESSAVG: 48960 -31.9186 -29.9109 -67.4665 139.948 144.102 -158.547 -62.2508 -1.4453 -20.6676 GPRESSAVG: 48960 -43.3333 -25.1112 -64.4859 138.611 152.551 -145.862 -66.3501 -9.4818 -16.1055 TIMING: 48960 CPU: 147.7, 0.00288715/step Wall: 147.7, 0.00288715/step, 0.361727 hours remaining, 203.726562 MB of memory in use. ENERGY: 48960 721.1880 1993.7129 1992.1418 107.7723 -205819.6491 17659.6981 112.5860 0.0000 34193.2120 -149039.3379 298.6178 -183232.5499 -148942.9167 298.0972 -48.5252 -11.8594 556091.0742 30.5052 31.0374 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49000 -95.2555 98.2099 -44.7222 68.2546 202.017 -124.095 -5.52834 31.2126 -163.62 GPRESSURE: 49000 -83.1369 119.959 -71.8621 -30.054 216.194 -157.25 62.9262 111.601 -86.2096 PRESSAVG: 49000 30.8858 73.1496 -44.107 115.112 -45.9335 -92.7742 -5.34296 45.0892 -48.0251 GPRESSAVG: 49000 33.6404 65.5421 -46.7762 115.687 -50.6983 -97.2215 -2.30682 43.5311 -47.0949 TIMING: 49000 CPU: 147.944, 0.00611403/step Wall: 147.944, 0.00611402/step, 0.765951 hours remaining, 203.726562 MB of memory in use. ENERGY: 49000 720.8510 2017.3376 1999.2874 118.7064 -206044.3234 17715.7034 122.5987 0.0000 34388.1222 -148961.7167 300.3200 -183349.8390 -148860.4290 299.0546 -18.9530 15.6158 555461.5169 -21.0243 -21.3843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49040 -290.821 92.6954 -89.2303 -6.04019 -72.4642 0.255202 -58.3211 147.549 -82.8231 GPRESSURE: 49040 -258.187 133.128 -40.2399 5.70258 -59.712 -21.2225 -57.7914 128.881 -35.8738 PRESSAVG: 49040 -61.6957 138.211 -60.343 70.0726 140.934 -86.4072 -11.4448 69.5356 18.2693 GPRESSAVG: 49040 -58.4046 126.523 -57.6017 68.9735 146.731 -99.5235 -4.78491 68.8952 10.5461 TIMING: 49040 CPU: 148.189, 0.00612502/step Wall: 148.189, 0.00612502/step, 0.767261 hours remaining, 203.726562 MB of memory in use. ENERGY: 49040 749.8813 2043.2123 2006.7176 121.2056 -205695.9815 17466.8633 123.0915 0.0000 34328.5635 -148856.4463 299.7999 -183185.0099 -148752.5174 299.3696 -148.7027 -117.9243 555623.2228 32.5024 32.9576 PRESSURE: 49080 -48.9497 143.347 -50.5674 56.9206 -69.901 -236.649 -37.4294 -146.893 -279.719 GPRESSURE: 49080 -47.3054 144.073 -73.2027 88.8344 -32.0754 -270.952 3.9506 -166.457 -224.246 PRESSAVG: 49080 36.4654 108.5 104.315 4.8348 131.853 -105.725 145.019 6.89321 -291.913 GPRESSAVG: 49080 37.8142 116.377 100.666 5.79734 125.437 -94.139 141.592 7.90943 -286.962 TIMING: 49080 CPU: 148.305, 0.00289247/step Wall: 148.305, 0.00289247/step, 0.362298 hours remaining, 203.726562 MB of memory in use. ENERGY: 49080 728.5162 2057.6946 1960.3265 107.5377 -205529.5372 17361.3549 109.7527 0.0000 34413.9609 -148790.3936 300.5457 -183204.3545 -148692.6887 299.6172 -132.8566 -101.2088 555483.4110 -41.1985 -41.2372 PRESSURE: 49120 -60.196 -19.0504 14.095 -32.9814 -238.751 -34.4592 -42.5891 49.4319 -79.4671 GPRESSURE: 49120 -30.7104 3.58541 20.2862 -15.3053 -196.599 -37.9809 12.5568 73.7804 -40.6784 PRESSAVG: 49120 17.5588 160.651 9.22773 113.808 34.42 -138.615 -17.4754 -52.7558 87.0397 GPRESSAVG: 49120 14.2732 174.008 12.6853 111.039 36.3752 -141.206 -15.4336 -51.7921 88.4465 TIMING: 49120 CPU: 148.421, 0.0028971/step Wall: 148.421, 0.00289709/step, 0.362845 hours remaining, 203.726562 MB of memory in use. ENERGY: 49120 706.8532 2109.9361 1994.1044 120.9340 -205585.1718 17481.6267 117.5453 0.0000 34230.6348 -148823.5373 298.9446 -183054.1721 -148728.6809 300.3679 -126.1380 -89.3292 555564.5025 46.3395 46.3649 PRESSURE: 49160 -135.755 -119.029 -58.3233 -113.834 -71.9399 -59.4342 -150.678 -35.6906 -0.200949 GPRESSURE: 49160 -119.22 -136.62 -92.1168 -55.4624 -4.25465 -70.7802 -172.618 -111.538 19.2827 PRESSAVG: 49160 -1.17359 36.749 35.4898 39.0723 87.8497 -155.635 -46.5072 -116.525 -23.1572 GPRESSAVG: 49160 -0.842093 34.8113 39.0751 42.8783 88.8371 -157.573 -61.6681 -112.008 -23.3563 TIMING: 49160 CPU: 148.537, 0.00289489/step Wall: 148.537, 0.00289489/step, 0.362537 hours remaining, 203.726562 MB of memory in use. ENERGY: 49160 734.0252 2033.2751 1977.8830 124.8855 -205657.0503 17690.3585 115.8889 0.0000 34170.2566 -148810.4775 298.4173 -182980.7341 -148708.7798 299.5781 -69.2988 -34.7306 556411.9922 21.1730 21.5462 PRESSURE: 49200 90.9805 59.9397 149.117 35.0102 -95.2362 -50.3031 41.7444 -9.01493 98.9769 GPRESSURE: 49200 80.6116 11.586 120.552 25.3047 -5.44957 -99.9501 74.0838 26.6955 114.754 PRESSAVG: 49200 -2.52296 51.0879 125.071 42.6668 18.1139 -115.743 33.4842 -81.2861 46.2806 GPRESSAVG: 49200 2.61258 48.4073 113.435 34.0078 19.082 -108.757 52.6672 -90.501 38.2743 TIMING: 49200 CPU: 148.652, 0.00288932/step Wall: 148.652, 0.00288932/step, 0.361807 hours remaining, 203.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49200 750.5550 2078.9100 1990.8716 108.0333 -205888.3906 17947.7183 114.1069 0.0000 34202.4539 -148695.7417 298.6985 -182898.1955 -148606.2555 299.5925 31.5737 63.3055 556463.6623 20.6238 19.9896 PRESSURE: 49240 -225.593 -60.0583 -54.9548 -104.734 75.2112 6.66085 -95.0985 46.4991 -108.838 GPRESSURE: 49240 -180.242 -29.6313 -112.945 -90.2673 149.245 27.3974 -16.728 56.9551 -121.92 PRESSAVG: 49240 38.5947 -6.69637 27.9489 -35.8081 -30.927 -141.665 -54.7283 -81.7506 6.45648 GPRESSAVG: 49240 32.9667 -22.5673 39.3717 -21.2272 -33.6428 -145.977 -64.4761 -76.4658 15.1973 TIMING: 49240 CPU: 148.769, 0.00291819/step Wall: 148.769, 0.00291819/step, 0.36539 hours remaining, 203.726562 MB of memory in use. ENERGY: 49240 730.4804 2028.6852 1988.5024 109.0086 -205751.6034 17628.5753 122.1792 0.0000 34525.0268 -148619.1454 301.5156 -183144.1722 -148522.3984 300.7642 -86.4063 -50.9723 556937.8186 4.7080 4.8404 PRESSURE: 49280 4.54313 -5.2879 260.719 -88.4243 -45.5179 52.55 156.346 81.1829 -233.556 GPRESSURE: 49280 47.3724 -65.4691 355.389 30.6976 -31.3547 0.176812 176.088 150.485 -201.164 PRESSAVG: 49280 18.7739 -52.4926 174.757 -123.979 45.7496 -25.3302 111.621 -2.43234 -119.317 GPRESSAVG: 49280 20.7458 -40.91 165.809 -127.372 46.2163 -17.5791 108.458 -6.07957 -121.7 TIMING: 49280 CPU: 148.884, 0.00287678/step Wall: 148.884, 0.00287677/step, 0.360172 hours remaining, 203.726562 MB of memory in use. ENERGY: 49280 722.1415 2095.2970 1966.3508 119.9280 -205632.4974 17425.2404 118.3100 0.0000 34514.3100 -148670.9197 301.4221 -183185.2297 -148572.3082 300.8072 -91.5104 -61.7153 556346.1414 -18.2644 -18.2459 PRESSURE: 49320 -47.731 -49.2555 180.656 -53.1666 -32.8071 -202.844 113.445 -151.675 -157.02 GPRESSURE: 49320 -31.5217 -43.3928 185.456 -23.341 -34.6626 -237.614 105.949 -32.7898 -71.3907 PRESSAVG: 49320 44.1542 -53.9399 171.736 -103.393 -22.1958 -66.5462 77.5635 -22.4977 57.3076 GPRESSAVG: 49320 43.9754 -57.3351 163.452 -107.056 -24.5901 -70.7297 89.9876 -18.051 60.3177 TIMING: 49320 CPU: 149, 0.00290558/step Wall: 149, 0.00290558/step, 0.363746 hours remaining, 203.726562 MB of memory in use. ENERGY: 49320 725.9433 1991.5784 2016.6710 134.1494 -205721.6515 17530.9930 116.0819 0.0000 34518.3201 -148687.9144 301.4571 -183206.2345 -148586.7282 301.2983 -79.1860 -45.8584 556684.5830 26.4220 26.5677 PRESSURE: 49360 289.525 20.3402 -73.1521 123.774 -47.5294 123.63 -54.2253 139.336 -12.1182 GPRESSURE: 49360 370.671 18.2754 -19.5942 109.89 -9.65542 128.76 -64.4418 119.32 -43.3679 PRESSAVG: 49360 -19.3041 18.4906 123.576 68.5041 154.672 -44.7203 105.03 -12.9552 -175.896 GPRESSAVG: 49360 -22.8756 22.0115 132.356 71.7069 163.153 -43.5489 99.6259 -24.9727 -180.593 TIMING: 49360 CPU: 149.117, 0.00290782/step Wall: 149.117, 0.00290782/step, 0.363995 hours remaining, 203.726562 MB of memory in use. ENERGY: 49360 663.8075 2105.5224 1974.9497 118.4635 -205950.1103 17856.6730 113.8374 0.0000 34405.4753 -148711.3815 300.4716 -183116.8568 -148613.9558 300.9080 76.6259 105.8827 557111.0515 -13.5093 -13.4386 PRESSURE: 49400 -231.222 -142.511 -107.227 -10.4685 -54.1299 153.236 37.8285 110.486 -128.768 GPRESSURE: 49400 -172.392 -209.228 -94.1704 3.81256 -1.50415 179.044 122.365 94.1253 -131.004 PRESSAVG: 49400 69.885 -153.553 -19.8646 -23.7329 -43.7118 19.0441 56.0987 10.0863 -60.9644 GPRESSAVG: 49400 77.9338 -160.662 -26.6435 -29.8109 -51.0057 17.5171 60.8308 27.6293 -60.833 TIMING: 49400 CPU: 149.233, 0.00290855/step Wall: 149.233, 0.00290854/step, 0.364053 hours remaining, 203.726562 MB of memory in use. ENERGY: 49400 756.5199 2044.8106 1966.4366 117.2791 -206041.3075 17824.0587 129.3366 0.0000 34451.8274 -148751.0387 300.8764 -183202.8661 -148655.0633 301.0792 -138.0400 -101.6333 556753.1071 -11.5971 -11.3016 PRESSURE: 49440 -52.5544 59.8253 -260.087 147.897 -198.131 -112.379 -97.671 -185.522 -180.945 GPRESSURE: 49440 -109.152 35.4783 -212.055 186.573 -162.019 2.12433 -118.371 -289.055 -62.2535 PRESSAVG: 49440 35.3075 -52.9362 -209.116 57.9824 -17.1623 57.1416 -42.7542 -5.95956 -150.218 GPRESSAVG: 49440 26.7885 -45.3047 -194.516 65.2734 -18.7475 55.2157 -46.5735 -20.9655 -140.868 TIMING: 49440 CPU: 149.349, 0.00289694/step Wall: 149.349, 0.00289694/step, 0.362568 hours remaining, 203.726562 MB of memory in use. ENERGY: 49440 743.7009 2080.2462 1985.8003 110.1398 -205490.2753 17418.1724 128.5979 0.0000 34306.2297 -148717.3881 299.6048 -183023.6178 -148617.5596 300.0854 -143.8769 -111.1416 557958.5852 -44.0244 -44.2757 PRESSURE: 49480 78.1007 -58.1325 -151.277 -24.3664 -210.493 52.3576 -102.438 -65.6189 -153.986 GPRESSURE: 49480 103.382 -55.8772 -67.4476 -35.0875 -195.932 131.253 -128.764 -89.1282 -98.6151 PRESSAVG: 49480 68.6594 -75.8857 -199.463 -7.64574 -197.394 -6.36087 -87.5903 -105.137 -26.2066 GPRESSAVG: 49480 71.9446 -80.6223 -207.344 -9.97235 -193.972 -1.33223 -87.5369 -101.786 -30.7513 TIMING: 49480 CPU: 149.465, 0.00291589/step Wall: 149.465, 0.00291589/step, 0.364907 hours remaining, 203.726562 MB of memory in use. ENERGY: 49480 755.9655 2129.1808 1971.3404 123.9523 -206019.8718 17829.8612 124.5158 0.0000 34321.2290 -148763.8268 299.7358 -183085.0558 -148664.0823 300.1884 -95.4593 -63.7217 556999.2978 -51.6469 -50.9261 PRESSURE: 49520 -103.975 -58.0116 19.2192 -102.759 208.588 131.827 1.01528 -16.7745 131.963 GPRESSURE: 49520 -57.7372 -2.23475 -31.7396 -105.056 170.133 130.925 14.3494 -69.7691 209.822 PRESSAVG: 49520 56.162 -71.4053 -164.604 -84.8395 50.6676 140.45 -160.503 -0.64405 -77.2509 GPRESSAVG: 49520 58.3489 -74.1228 -155.939 -77.8633 49.4246 124.335 -162.433 9.03068 -78.1421 TIMING: 49520 CPU: 149.582, 0.00291605/step Wall: 149.582, 0.00291605/step, 0.364895 hours remaining, 203.726562 MB of memory in use. ENERGY: 49520 729.4480 2077.4873 1964.8678 110.6729 -205773.3797 17785.5161 115.2221 0.0000 34233.3264 -148756.8389 298.9682 -182990.1654 -148656.6925 300.0218 78.8585 107.4059 556812.5151 9.8596 9.8771 PRESSURE: 49560 13.0899 20.7723 -38.1267 -91.428 183.013 -62.6505 -96.9484 -148.748 28.707 GPRESSURE: 49560 126.219 66.1591 -42.0477 -147.931 172.706 -94.1981 -78.6079 -89.6287 24.1777 PRESSAVG: 49560 23.4414 19.8496 9.20942 -71.7531 -16.9246 12.734 -22.8329 -90.427 40.8708 GPRESSAVG: 49560 23.1976 23.3006 -3.31513 -81.1593 -14.8502 25.8051 -16.6561 -96.2178 37.4041 TIMING: 49560 CPU: 149.7, 0.0029591/step Wall: 149.7, 0.0029591/step, 0.37025 hours remaining, 203.726562 MB of memory in use. ENERGY: 49560 762.0811 2097.1441 1974.8146 118.5410 -205977.7651 17896.4240 115.1591 0.0000 34315.6767 -148697.9246 299.6873 -183013.6013 -148609.8440 300.3766 74.9368 107.7009 556987.4098 15.7959 15.2505 PRESSURE: 49600 61.8345 81.0567 -10.7607 4.88156 -162.034 94.7038 -41.5968 41.7867 -7.23516 GPRESSURE: 49600 16.8661 -46.8864 -85.4866 89.0928 -77.8112 84.3653 -5.79311 61.0472 66.1624 PRESSAVG: 49600 -72.9306 60.7101 -78.3749 -38.6826 33.4415 100.801 -127.312 17.5937 60.9141 GPRESSAVG: 49600 -75.8306 64.0274 -73.4583 -43.9318 31.1901 91.2377 -132.424 17.7134 65.2089 TIMING: 49600 CPU: 149.818, 0.00293161/step Wall: 149.818, 0.00293161/step, 0.366777 hours remaining, 203.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 49600 739.5108 2049.2081 1981.7082 113.7792 -205909.8933 17642.4389 114.3788 0.0000 34471.8606 -148797.0087 301.0513 -183268.8693 -148702.3189 300.7066 -35.8114 1.7391 556875.2069 7.1417 6.8561 PRESSURE: 49640 17.0143 -51.6352 -51.3558 -44.9455 0.656388 39.4177 -72.0179 137.859 -132.437 GPRESSURE: 49640 51.7008 -109.933 -42.0419 -32.8231 83.0089 51.1231 -39.035 115.233 -149.487 PRESSAVG: 49640 96.8679 9.36074 -45.0202 -23.6684 -0.393013 113.779 -68.8968 132.098 -7.9812 GPRESSAVG: 49640 97.3061 5.07874 -49.7352 -14.733 1.90653 125.337 -69.5002 126.661 -11.1112 TIMING: 49640 CPU: 149.936, 0.00295273/step Wall: 149.936, 0.00295273/step, 0.369387 hours remaining, 203.726562 MB of memory in use. ENERGY: 49640 739.5760 2087.4150 1971.2940 110.1790 -205887.4021 17709.2735 116.2876 0.0000 34303.1716 -148850.2054 299.5781 -183153.3771 -148750.9053 300.0870 -38.2553 -4.9259 557317.6650 29.4979 29.3672 PRESSURE: 49680 -140.573 90.4672 -236.385 120.581 -298.993 -54.9479 -196.265 102.306 -108.351 GPRESSURE: 49680 -84.903 85.4529 -253.519 104.879 -249.705 -108.602 -140.184 121.854 -123.009 PRESSAVG: 49680 98.0827 12.1155 -75.7005 36.608 -45.809 29.7216 -63.8456 150.307 -175.43 GPRESSAVG: 49680 98.0324 14.1538 -74.8026 28.9889 -48.7423 21.9157 -55.2409 162.939 -172.245 TIMING: 49680 CPU: 150.052, 0.00290238/step Wall: 150.052, 0.00290238/step, 0.363055 hours remaining, 203.726562 MB of memory in use. ENERGY: 49680 743.4289 2040.1278 1971.2300 113.5209 -205720.2898 17561.2753 125.8660 0.0000 34340.8583 -148823.9827 299.9073 -183164.8410 -148723.1649 298.5613 -182.6388 -152.5389 557376.7757 -41.0521 -40.9851 PRESSURE: 49720 -265.867 97.2308 -150.718 127.496 -192.967 -139.357 -19.9931 15.5326 -183.337 GPRESSURE: 49720 -226.521 61.6869 -121.768 178.589 -141.712 -129.036 45.4041 24.605 -172.322 PRESSAVG: 49720 -29.2223 1.91063 -105.463 31.987 32.4307 -45.0635 -18.6143 142.01 0.00804867 GPRESSAVG: 49720 -27.1556 8.50111 -98.8131 35.0543 32.4589 -41.7591 -27.1137 134.35 -1.00824 TIMING: 49720 CPU: 150.169, 0.00293163/step Wall: 150.169, 0.00293163/step, 0.366682 hours remaining, 203.726562 MB of memory in use. ENERGY: 49720 734.5258 2046.3069 1977.9131 107.5032 -205736.2571 17677.2259 127.0119 0.0000 34276.0221 -148789.7482 299.3410 -183065.7704 -148687.4731 299.8623 -214.0571 -180.1847 557574.2864 1.0722 1.4317 PRESSURE: 49760 -125.306 -96.0563 22.703 -71.3167 -188.689 -83.7409 212.621 -40.4066 -192.077 GPRESSURE: 49760 -129.391 -63.387 3.8367 -10.2299 -150.281 -50.4575 245.422 -57.6405 -134.24 PRESSAVG: 49760 23.1884 98.3723 -117.445 128.159 4.04639 -32.9512 38.3525 65.2286 -32.2223 GPRESSAVG: 49760 26.5314 102.301 -116.623 124.638 2.8975 -31.6603 32.1222 68.5647 -35.1752 TIMING: 49760 CPU: 150.286, 0.0029122/step Wall: 150.286, 0.0029122/step, 0.36422 hours remaining, 203.726562 MB of memory in use. ENERGY: 49760 733.3873 2058.1794 1973.7589 115.3427 -205606.8303 17641.3665 128.8776 0.0000 34139.8635 -148816.0544 298.1519 -182955.9179 -148718.5785 299.4676 -168.6906 -137.9704 558827.9844 -1.6625 -1.9154 PRESSURE: 49800 -66.5118 -105.133 -224.693 -94.0438 513.933 -58.1663 -11.3896 -45.0987 206.997 GPRESSURE: 49800 -33.6748 -166.701 -275.539 -86.2763 536.222 -17.454 1.25249 -89.634 259.652 PRESSAVG: 49800 -123.482 12.6463 -58.4809 17.5208 103.795 -110.856 165.977 -95.8752 15.0859 GPRESSAVG: 49800 -124.326 14.7287 -68.4137 7.17573 103.203 -111.101 175.582 -98.2526 16.1374 TIMING: 49800 CPU: 150.403, 0.00294179/step Wall: 150.403, 0.00294179/step, 0.367887 hours remaining, 203.726562 MB of memory in use. ENERGY: 49800 686.1426 1974.5278 1986.6643 110.8267 -205775.5146 17826.0721 112.9748 0.0000 34148.0180 -148930.2882 298.2231 -183078.3062 -148830.2172 298.5165 218.1395 254.0662 556607.4856 -1.5339 -1.6619 PRESSURE: 49840 1.9766 -89.7249 -121.9 -87.5854 -70.7199 -184.11 24.636 -109.903 -26.2963 GPRESSURE: 49840 65.8879 -98.706 -177.506 -4.30905 -34.1054 -147.331 -72.0991 -70.8107 -16.0199 PRESSAVG: 49840 -98.1961 -139.031 -139.993 -132.252 65.2241 -151.858 39.3549 -91.1279 67.3404 GPRESSAVG: 49840 -103.159 -153.695 -131.177 -115.417 64.0862 -153.667 30.0016 -84.513 74.8794 TIMING: 49840 CPU: 150.521, 0.00294587/step Wall: 150.521, 0.00294587/step, 0.368365 hours remaining, 203.726562 MB of memory in use. ENERGY: 49840 724.7726 2049.8513 1983.4214 109.5961 -206185.0203 17814.2725 108.2184 0.0000 34467.3860 -148927.5020 301.0123 -183394.8880 -148832.7337 299.7680 -31.6799 5.2542 556539.9600 11.4561 11.9356 PRESSURE: 49880 -94.9069 65.1084 6.00057 47.5729 -265.404 -144.076 -8.08669 -76.9625 -196.59 GPRESSURE: 49880 4.69134 1.46395 32.6226 123.03 -256.092 -196.279 -10.7523 -65.998 -205.977 PRESSAVG: 49880 85.0589 -0.695124 -61.4193 -20.9897 -61.7716 -192.612 -0.387304 -137.303 58.4206 GPRESSAVG: 49880 87.287 0.179427 -56.7161 -25.0031 -55.6611 -180.882 11.972 -147.706 50.0835 TIMING: 49880 CPU: 150.637, 0.00290302/step Wall: 150.637, 0.00290302/step, 0.362975 hours remaining, 203.726562 MB of memory in use. ENERGY: 49880 743.8264 2065.1865 1961.0660 110.6405 -205598.1034 17456.6968 122.8349 0.0000 34230.0427 -148907.8097 298.9395 -183137.8524 -148816.5396 300.3248 -185.6335 -152.4592 556843.7714 27.2360 27.2365 PRESSURE: 49920 126.614 76.0541 -106.644 120.578 -375.742 -110.07 -151.363 -70.3654 -247.421 GPRESSURE: 49920 164.444 103.516 -93.1193 102.457 -376.494 -99.6111 -110.425 -60.9695 -174.332 PRESSAVG: 49920 105.912 34.3366 -67.9269 52.6014 -193.421 -66.3544 -95.2076 -2.59115 36.4003 GPRESSAVG: 49920 108.647 36.1757 -78.1005 54.574 -193.476 -84.4305 -95.5434 6.93618 32.6727 TIMING: 49920 CPU: 150.754, 0.00291065/step Wall: 150.754, 0.00291065/step, 0.363896 hours remaining, 203.726562 MB of memory in use. ENERGY: 49920 737.4627 2061.1571 1978.4153 120.1708 -205949.3015 17663.5075 118.8139 0.0000 34303.2353 -148966.5390 299.5787 -183269.7743 -148864.9112 299.4824 -165.5163 -128.7943 556281.9968 -17.0360 -17.3853 PRESSURE: 49960 292.673 14.6988 16.0624 29.1957 -11.3448 -77.5338 -68.5237 -107.3 403.109 GPRESSURE: 49960 350.917 -26.9697 50.1813 99.5613 25.8995 -33.4429 -74.1163 -99.0939 406.906 PRESSAVG: 49960 146.069 69.8822 51.9019 98.7162 -184.668 -91.455 -29.5642 -90.7545 150.065 GPRESSAVG: 49960 135.908 81.7672 52.4553 87.55 -181.173 -77.1543 -27.0891 -103.852 156.457 TIMING: 49960 CPU: 150.871, 0.00292623/step Wall: 150.871, 0.00292623/step, 0.365811 hours remaining, 203.726562 MB of memory in use. ENERGY: 49960 726.6572 2059.9800 1990.5279 120.6065 -206361.6183 18060.1192 109.4642 0.0000 34306.1257 -148988.1377 299.6039 -183294.2634 -148897.8628 299.8172 228.1455 261.2409 555127.6032 37.1552 37.0640 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES PRESSURE: 50000 136.47 171.847 209.156 144.377 132.504 26.5191 92.2825 97.4202 -145.688 GPRESSURE: 50000 213.759 121.477 308.2 140.695 96.2077 12.4004 -6.14107 145.143 -86.2823 PRESSAVG: 50000 77.4622 42.3518 150.089 32.1416 3.88721 28.2153 74.2129 48.189 -18.1207 GPRESSAVG: 50000 89.3886 22.1509 152.152 46.788 -6.83637 21.6113 66.2377 50.8487 -20.6836 TIMING: 50000 CPU: 151.03, 0.00399365/step Wall: 151.03, 0.00399365/step, 0.499206 hours remaining, 203.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 718.5219 2082.4842 1968.1666 110.5746 -205978.6547 17773.3934 121.7675 0.0000 34306.8133 -148896.9330 299.6099 -183203.7464 -148802.7228 298.5993 41.0951 74.5614 556327.5157 21.0762 20.6229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50040 -75.8225 296.465 143.273 219.449 103.054 -99.6663 69.7942 -13.6672 236.973 GPRESSURE: 50040 -74.2554 221.122 173.247 229.077 170.881 -25.5655 38.7713 38.7334 262.989 PRESSAVG: 50040 -11.0557 163.458 67.1399 108.05 39.1707 -39.2641 -37.5635 41.1245 -28.3132 GPRESSAVG: 50040 -18.9062 174.283 77.4755 111.952 46.2697 -38.2514 -42.3417 42.8418 -27.1757 TIMING: 50040 CPU: 151.154, 0.00308676/step Wall: 151.154, 0.00308676/step, 0.385811 hours remaining, 203.726562 MB of memory in use. ENERGY: 50040 743.9478 2022.6325 1983.2737 112.8801 -206147.2109 17901.4633 113.6573 0.0000 34307.7322 -148961.6240 299.6180 -183269.3562 -148864.2864 298.8778 88.0681 119.8717 556192.9628 -0.0660 0.0626 PRESSURE: 50080 -178.726 98.99 259.973 27.226 -149.954 -235.502 159.113 -156.916 4.83292 GPRESSURE: 50080 -114.158 70.6226 177.031 0.65751 -100.875 -207.396 155.992 -129.615 5.44496 PRESSAVG: 50080 -16.1175 90.2203 195.227 14.9289 -31.2287 -120.895 117.502 -34.6496 50.9596 GPRESSAVG: 50080 -16.402 82.9423 180.396 12.311 -36.4503 -123.01 118.342 -28.7803 55.9627 TIMING: 50080 CPU: 151.27, 0.00290505/step Wall: 151.27, 0.00290505/step, 0.363067 hours remaining, 203.726562 MB of memory in use. ENERGY: 50080 707.0211 2059.8699 1978.8123 112.5578 -205697.9886 17588.6156 122.2147 0.0000 34130.6194 -148998.2779 298.0712 -183128.8973 -148896.1291 298.3198 -107.9491 -69.8628 556481.0573 1.2045 1.0368 PRESSURE: 50120 176.37 57.4983 7.1251 84.6559 -18.7755 81.7013 -35.799 80.2845 -77.7935 GPRESSURE: 50120 171.62 110.577 -3.31979 109.191 16.4251 45.7303 21.0978 81.8159 -6.29312 PRESSAVG: 50120 -7.59946 67.4626 208.766 46.1 49.4212 -89.6881 131.986 -40.2122 -88.8117 GPRESSAVG: 50120 -8.19959 76.1827 216.223 40.5361 53.8163 -88.0076 137.195 -47.201 -92.4059 TIMING: 50120 CPU: 151.385, 0.00287284/step Wall: 151.385, 0.00287284/step, 0.35901 hours remaining, 203.726562 MB of memory in use. ENERGY: 50120 707.8164 2060.7526 1990.5683 108.8731 -205918.9467 17796.8530 127.3862 0.0000 34078.1748 -149048.5224 297.6132 -183126.6971 -148956.2638 298.8386 26.6002 60.5840 556022.0681 -15.6633 -15.5964 PRESSURE: 50160 79.3211 -62.0947 69.6358 12.7626 -235.824 -50.1348 64.5775 -104.918 51.6216 GPRESSURE: 50160 121.972 16.9008 115.155 -10.0337 -216.402 51.5642 42.5246 -157.621 89.2032 PRESSAVG: 50160 70.8237 -29.8052 8.76053 23.3869 -76.7939 92.0446 -13.8631 47.7857 -22.3161 GPRESSAVG: 50160 71.0057 -27.0054 11.2041 21.465 -74.4117 85.3492 -22.1804 57.9704 -25.8774 TIMING: 50160 CPU: 151.501, 0.0028979/step Wall: 151.501, 0.0028979/step, 0.362108 hours remaining, 203.726562 MB of memory in use. ENERGY: 50160 704.8497 2041.2300 1985.2491 121.6413 -206120.9311 17738.8085 122.0187 0.0000 34340.2924 -149066.8414 299.9023 -183407.1337 -148962.4910 298.9191 -34.9604 -1.7426 555561.3815 -9.4288 -9.7611 PRESSURE: 50200 178.989 -124.844 10.0131 -26.2951 226.627 -81.8387 52.0376 -33.4108 -8.29671 GPRESSURE: 50200 214.052 -121.381 36.0864 -52.6774 273.615 -72.1526 39.0093 -91.8145 -8.46521 PRESSAVG: 50200 133.809 -101.273 23.7399 -17.2048 -2.53406 11.0809 30.8013 13.2946 -89.2662 GPRESSAVG: 50200 128.343 -106.705 23.0223 -17.4895 0.943728 7.88188 31.925 12.6955 -87.4205 TIMING: 50200 CPU: 151.618, 0.00291633/step Wall: 151.618, 0.00291633/step, 0.36438 hours remaining, 203.726562 MB of memory in use. ENERGY: 50200 734.4230 2051.8438 1975.6669 117.8520 -206297.0511 18010.3065 119.5242 0.0000 34272.4728 -149014.9621 299.3100 -183287.4348 -148918.8117 299.9190 132.4399 159.7339 555727.7972 14.0030 13.9554 PRESSURE: 50240 -272.264 75.3857 -203.544 123.707 -177.843 30.9269 -42.2389 112.412 -279.777 GPRESSURE: 50240 -233.655 57.0112 -201.808 101.224 -113.934 23.0889 -64.5327 66.4714 -283.278 PRESSAVG: 50240 25.6782 -28.5046 -46.1199 45.7725 100.553 60.2093 59.642 110.74 -235.293 GPRESSAVG: 50240 32.486 -29.0546 -54.0886 47.2719 98.3372 70.5264 59.5262 97.8856 -239.373 TIMING: 50240 CPU: 151.734, 0.00291478/step Wall: 151.734, 0.00291478/step, 0.364153 hours remaining, 203.726562 MB of memory in use. ENERGY: 50240 751.0413 2015.9433 1964.3678 112.3941 -205702.7852 17417.7907 117.5346 0.0000 34346.4589 -148977.2546 299.9562 -183323.7134 -148880.0633 299.3050 -243.2946 -210.2889 556948.3548 -36.3541 -36.1833 PRESSURE: 50280 50.8435 119.721 58.4987 166.922 81.9119 -154.889 273.237 -87.1883 -91.8899 GPRESSURE: 50280 62.3164 69.8778 176.37 131.563 142.678 -119.523 187.773 -121.093 -45.8337 PRESSAVG: 50280 0.325978 -8.6844 -171.172 45.9022 16.3932 -39.9461 24.8646 36.2216 -137.56 GPRESSAVG: 50280 2.02473 -5.06888 -160.56 46.8728 13.8845 -46.1209 28.2022 47.1948 -136.416 TIMING: 50280 CPU: 151.849, 0.0028713/step Wall: 151.849, 0.0028713/step, 0.358689 hours remaining, 203.726562 MB of memory in use. ENERGY: 50280 725.8637 2036.3675 1967.4618 110.8408 -205995.3072 17802.1348 122.2215 0.0000 34259.2798 -148971.1374 299.1948 -183230.4172 -148877.1746 299.2536 13.6218 53.0535 556476.4804 -40.2803 -40.1688 PRESSURE: 50320 37.5872 -26.3854 -46.9115 -14.7412 107.037 60.9252 114.151 151.531 10.5125 GPRESSURE: 50320 118.066 -7.49425 -40.8148 -36.7369 115.044 74.8316 156.436 138.688 31.3834 PRESSAVG: 50320 1.77564 -41.4005 -82.1833 -6.27474 87.8681 7.96345 115.039 95.6384 -127.677 GPRESSAVG: 50320 1.55686 -49.6766 -88.3281 -1.44287 89.0333 10.0659 119.28 98.8983 -129.338 TIMING: 50320 CPU: 151.965, 0.00289331/step Wall: 151.965, 0.00289331/step, 0.361407 hours remaining, 203.726562 MB of memory in use. ENERGY: 50320 699.0547 2018.9674 1983.6679 121.1815 -206233.8374 17822.5248 113.2861 0.0000 34414.8058 -149060.3493 300.5531 -183475.1551 -148963.1662 299.2719 51.7122 88.1648 556089.5052 -12.6777 -12.9160 PRESSURE: 50360 96.4727 41.5642 18.8157 1.68438 76.422 36.0131 50.0781 75.2183 165.769 GPRESSURE: 50360 87.5657 66.5251 -24.7032 -49.2225 120.402 -27.4409 111.443 57.0651 229.543 PRESSAVG: 50360 8.53715 2.09474 -33.0345 -15.9006 -10.6494 25.7528 58.3236 87.9647 151.485 GPRESSAVG: 50360 13.6589 7.70305 -31.6182 -12.1441 -14.3454 30.3529 54.8166 77.3787 150.312 TIMING: 50360 CPU: 152.08, 0.00287433/step Wall: 152.08, 0.00287433/step, 0.359004 hours remaining, 203.726562 MB of memory in use. ENERGY: 50360 734.1561 2058.4216 1967.4835 115.0099 -206193.0982 17853.4458 106.6819 0.0000 34276.9176 -149080.9818 299.3488 -183357.8994 -148985.3431 300.2112 112.8879 145.8369 555248.5968 49.7911 49.8753 PRESSURE: 50400 -86.5371 -101.364 124.803 -132.702 -78.1588 -50.9372 25.997 -52.9776 244.22 GPRESSURE: 50400 -43.7328 -42.5113 200.184 -20.3881 -62.7886 -69.8685 50.2692 23.4807 280.683 PRESSAVG: 50400 -45.1318 -47.161 176.421 -86.8979 -89.1027 34.3023 150.424 50.5751 69.4927 GPRESSAVG: 50400 -55.1898 -40.7991 171.507 -97.4175 -88.2841 25.7873 156.126 61.6278 77.7172 TIMING: 50400 CPU: 152.195, 0.0028878/step Wall: 152.195, 0.0028878/step, 0.360654 hours remaining, 203.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50400 715.9894 2054.9155 1969.3588 113.6529 -205813.5593 17660.6109 112.2054 0.0000 34113.0306 -149073.7958 297.9176 -183186.8264 -148982.2060 299.1466 26.5082 58.0539 556478.6744 -21.5806 -21.9189 PRESSURE: 50440 84.2054 150.103 73.7753 113.997 53.9687 50.3975 -136.125 -29.4594 210.656 GPRESSURE: 50440 96.5227 161.392 86.4181 126.491 119.315 77.6948 -151.312 -19.9121 229.364 PRESSAVG: 50440 -24.6631 3.68967 139.348 -27.8446 -68.4045 127.136 -17.6917 84.7159 147.976 GPRESSAVG: 50440 -22.6823 -1.67843 149.015 -15.4055 -69.6139 127.232 -24.8921 86.7679 146.299 TIMING: 50440 CPU: 152.312, 0.002919/step Wall: 152.312, 0.002919/step, 0.364518 hours remaining, 203.726562 MB of memory in use. ENERGY: 50440 750.7607 2021.7270 1959.5513 108.6974 -205946.1420 17772.2832 111.6833 0.0000 34073.5749 -149147.8642 297.5730 -183221.4391 -149053.0289 298.3114 116.2768 148.4007 555985.7193 18.3028 18.0010 PRESSURE: 50480 129.734 -74.6588 218.342 -29.8922 -37.7643 135.374 13.8493 -21.7191 -186.497 GPRESSURE: 50480 149.061 37.0465 248.411 -54.722 -28.1027 228.377 45.4192 42.4605 -110.666 PRESSAVG: 50480 105.719 -33.0331 233.051 -27.0129 86.2113 -12.883 2.60673 -133.514 -82.6497 GPRESSAVG: 50480 106.668 -32.452 216.496 -37.4201 87.5236 -13.8032 22.818 -142.707 -83.9083 TIMING: 50480 CPU: 152.427, 0.00287809/step Wall: 152.427, 0.00287809/step, 0.359378 hours remaining, 203.726562 MB of memory in use. ENERGY: 50480 758.0100 2024.2424 1968.3518 114.2130 -206131.4234 17737.0337 119.0637 0.0000 34230.1095 -149180.3995 298.9401 -183410.5090 -149078.5938 298.2682 -31.5091 3.4307 555816.8955 36.4269 36.7611 PRESSURE: 50520 58.5184 -89.5703 -16.1378 25.4519 281.977 307.705 -93.7057 139.094 108.184 GPRESSURE: 50520 66.4641 -176.937 1.97571 64.7904 326.914 271.759 -69.4034 184.099 159.633 PRESSAVG: 50520 43.4341 -3.8762 141.466 74.7808 24.704 327.541 6.12509 148.055 33.6859 GPRESSAVG: 50520 37.8066 -11.8317 163.677 76.1648 28.5568 325.595 -16.0341 153.518 34.5621 TIMING: 50520 CPU: 152.542, 0.00287396/step Wall: 152.542, 0.00287396/step, 0.35883 hours remaining, 203.726562 MB of memory in use. ENERGY: 50520 721.5470 2033.1900 1985.3548 114.9379 -206194.8989 17873.9854 115.9838 0.0000 34262.8310 -149087.0690 299.2258 -183349.9000 -148994.9378 298.6874 149.5597 184.3373 555054.9219 33.9413 33.6419 PRESSURE: 50560 -8.89606 -89.3566 -150.762 1.7489 -163.895 124.353 -111.403 24.5573 -323.357 GPRESSURE: 50560 49.2763 4.30736 -155.174 -91.719 -135.165 109.801 5.55501 51.021 -301.367 PRESSAVG: 50560 60.7942 -48.0062 65.2657 58.496 40.2272 290.375 31.4621 148.322 -82.6032 GPRESSAVG: 50560 65.3663 -41.1186 47.3875 65.3601 39.7485 292.054 43.4439 156.963 -87.2005 TIMING: 50560 CPU: 152.658, 0.00288703/step Wall: 152.658, 0.00288703/step, 0.360429 hours remaining, 203.726562 MB of memory in use. ENERGY: 50560 732.8243 1992.1601 1987.3300 120.4591 -205772.2495 17519.4359 119.6974 0.0000 34345.6693 -148954.6734 299.9493 -183300.3427 -148859.1763 299.0699 -165.3826 -129.0853 556607.0587 6.1394 5.9714 PRESSURE: 50600 110.372 -126.543 -111.277 -63.7437 16.8388 85.3338 60.0143 46.339 -194.652 GPRESSURE: 50600 144.433 -162.431 99.7041 -133.587 70.8254 56.0092 -65.4761 20.4487 -183.438 PRESSAVG: 50600 62.1814 -163.09 -42.4 -71.8585 -78.4016 53.8358 85.5313 -12.9925 -164.619 GPRESSAVG: 50600 59.4456 -168.907 -32.7085 -73.7613 -79.5397 61.8225 79.9474 -27.9246 -160.489 TIMING: 50600 CPU: 152.772, 0.00287213/step Wall: 152.772, 0.00287214/step, 0.358538 hours remaining, 203.726562 MB of memory in use. ENERGY: 50600 715.1785 2053.1854 1965.3420 109.0805 -206146.6368 17948.8200 123.8764 0.0000 34293.9795 -148937.1745 299.4979 -183231.1540 -148845.7696 299.5887 -22.4805 10.6067 556219.7783 -60.2799 -60.1944 PRESSURE: 50640 73.3058 37.5536 -81.0652 -1.83142 95.4104 205.015 69.6464 130.241 86.7735 GPRESSURE: 50640 144.93 84.6711 -94.8065 27.2075 121.587 265.812 42.9767 177.572 92.1418 PRESSAVG: 50640 -6.23777 -0.941822 -114.61 8.63924 145.013 210.384 62.6074 162.158 1.09605 GPRESSAVG: 50640 -9.09775 3.25449 -117.715 1.89989 149.947 205.017 68.2897 163.469 -1.37447 TIMING: 50640 CPU: 152.888, 0.00288125/step Wall: 152.888, 0.00288125/step, 0.359644 hours remaining, 203.726562 MB of memory in use. ENERGY: 50640 664.9888 2072.1807 1964.3872 109.0684 -206098.9251 17864.0207 124.3826 0.0000 34324.1539 -148975.7428 299.7614 -183299.8967 -148883.5564 299.9086 85.1632 119.5530 557376.3208 46.6237 46.4915 PRESSURE: 50680 -96.7622 215.291 21.4181 140.348 -116.784 -12.3495 76.6686 -87.3085 -249.679 GPRESSURE: 50680 -104.707 192.531 28.6339 142.331 -44.4504 -38.3258 78.357 -23.6158 -201.298 PRESSAVG: 50680 -77.9656 81.2182 -42.9727 11.8245 25.2234 26.8483 48.6602 -59.3514 -58.8648 GPRESSAVG: 50680 -76.1072 77.5168 -43.837 21.9981 16.4892 32.588 41.857 -54.5795 -49.9889 TIMING: 50680 CPU: 153.003, 0.00289122/step Wall: 153.003, 0.00289122/step, 0.360857 hours remaining, 203.726562 MB of memory in use. ENERGY: 50680 754.6720 2062.7806 1979.0662 113.5238 -206178.1343 17652.4817 114.1179 0.0000 34462.3204 -149039.1716 300.9680 -183501.4921 -148938.3943 300.0441 -154.4086 -116.8187 557442.0755 -37.2023 -36.5356 PRESSURE: 50720 24.7043 24.3452 16.1686 -65.0955 91.3329 99.3604 -65.0576 148.627 -49.8989 GPRESSURE: 50720 84.3883 3.80282 12.1637 -97.3816 129.784 138.464 -12.1291 71.5504 -40.3479 PRESSAVG: 50720 -30.1766 37.1934 -43.0045 -42.6405 66.8636 56.2254 -68.8937 41.3219 -166.648 GPRESSAVG: 50720 -29.0796 49.0579 -42.4919 -53.8266 72.665 53.3936 -64.1616 43.9615 -174.191 TIMING: 50720 CPU: 153.119, 0.00290291/step Wall: 153.119, 0.00290291/step, 0.362283 hours remaining, 203.726562 MB of memory in use. ENERGY: 50720 724.8030 2063.0103 1982.1237 121.0709 -206411.5313 17930.7319 114.3093 0.0000 34463.8348 -149011.6474 300.9812 -183475.4822 -148912.7687 300.3897 22.0461 57.9414 556829.1401 -43.3203 -43.5351 PRESSURE: 50760 92.5324 -116.019 62.2066 -206.407 101.99 11.2791 12.2002 127.343 -272.42 GPRESSURE: 50760 109.275 -113.186 67.8922 -169.852 150.04 -48.8248 -22.7297 152.397 -227.288 PRESSAVG: 50760 64.1378 -2.03581 74.5253 -95.6172 -31.6237 61.4325 -9.08307 151.436 -13.8157 GPRESSAVG: 50760 65.0236 -14.1341 68.4233 -82.3539 -32.9666 58.5066 -22.2129 148.438 -11.8328 TIMING: 50760 CPU: 153.236, 0.00290417/step Wall: 153.236, 0.00290417/step, 0.362408 hours remaining, 203.726562 MB of memory in use. ENERGY: 50760 759.3661 2021.1284 2004.4646 111.8621 -206200.7452 17808.7025 124.2332 0.0000 34314.9793 -149056.0091 299.6812 -183370.9884 -148956.7884 299.8313 -25.9658 10.6757 556530.9942 6.2328 6.7414 PRESSURE: 50800 32.5112 88.9665 -65.482 -15.8938 69.5249 -91.5145 -51.2975 75.6034 36.9187 GPRESSURE: 50800 89.9802 124.455 -86.3835 -40.3583 126.342 -57.5591 -34.7884 86.9389 39.3118 PRESSAVG: 50800 -8.31714 89.0989 -61.9435 -11.7643 43.677 5.34973 -74.6532 143.354 17.2194 GPRESSAVG: 50800 -12.9625 102.797 -56.1918 -20.7375 47.8554 10.0703 -64.2105 143.72 18.8368 TIMING: 50800 CPU: 153.353, 0.00292166/step Wall: 153.353, 0.00292166/step, 0.364558 hours remaining, 203.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50800 758.0987 2037.8469 1964.6547 98.2551 -206056.2688 17852.6604 122.3501 0.0000 34233.1873 -148989.2156 298.9669 -183222.4029 -148889.2784 299.4486 46.3183 85.2112 556539.3798 17.5264 17.9099 PRESSURE: 50840 -468.933 95.5533 -70.8057 29.4752 -20.4728 -75.6349 -12.6132 104.642 149.392 GPRESSURE: 50840 -420.231 100.861 -78.8733 -1.13621 -0.893887 -89.2246 54.1778 49.5954 186.096 PRESSAVG: 50840 -109.411 79.9321 39.3303 -2.93757 29.1283 -1.71961 82.4913 171.456 6.40939 GPRESSAVG: 50840 -101.796 79.208 36.6964 -1.60652 22.0757 -0.567584 85.8287 168.885 5.9888 TIMING: 50840 CPU: 153.467, 0.00287142/step Wall: 153.467, 0.00287142/step, 0.358258 hours remaining, 203.726562 MB of memory in use. ENERGY: 50840 740.7962 2026.5036 1958.1673 116.5386 -205872.8413 17614.1877 131.7991 0.0000 34366.7563 -148918.0925 300.1334 -183284.8489 -148817.1267 298.3713 -113.3381 -78.3430 556515.5500 -24.6243 -24.5773 PRESSURE: 50880 -97.8555 -80.8138 169.424 -153.991 -156.44 -14.0035 274.962 63.9796 -57.0349 GPRESSURE: 50880 -51.8076 37.2286 206.126 -113.38 -145.287 -34.5276 183.477 117.001 -7.99567 PRESSAVG: 50880 -98.2081 30.4998 -39.9475 -34.4029 -19.0688 -62.8665 45.0348 80.0981 34.1825 GPRESSAVG: 50880 -102.543 28.8833 -25.9954 -34.4209 -23.3799 -66.1687 39.4036 74.1885 42.7226 TIMING: 50880 CPU: 153.583, 0.00289247/step Wall: 153.583, 0.00289246/step, 0.360851 hours remaining, 203.726562 MB of memory in use. ENERGY: 50880 755.2829 2038.4430 1969.8308 121.9629 -205987.3881 17753.9991 129.8846 0.0000 34321.4141 -148896.5708 299.7374 -183217.9849 -148804.1489 299.9952 -103.7769 -68.3635 557342.0949 -27.6981 -27.7334 PRESSURE: 50920 144.542 103.927 -156.006 59.1652 -142.204 -67.8386 -79.6827 6.77941 -71.4445 GPRESSURE: 50920 116.61 72.4431 -86.0362 58.6323 -68.8717 -161.531 -67.7178 116.732 -20.6872 PRESSAVG: 50920 -90.4789 10.4086 19.6808 -51.3908 -43.713 -24.552 124.893 49.1242 127.473 GPRESSAVG: 50920 -84.1599 0.00425468 10.8059 -54.0253 -42.3914 -24.0793 131.543 56.8256 119.298 TIMING: 50920 CPU: 153.698, 0.00287883/step Wall: 153.698, 0.00287883/step, 0.359118 hours remaining, 203.726562 MB of memory in use. ENERGY: 50920 720.9803 2121.3972 1971.7829 103.1628 -206247.4303 17899.1854 119.8750 0.0000 34444.2255 -148866.8212 300.8100 -183311.0467 -148769.4805 300.2779 -23.0353 9.0171 556737.8902 -2.2395 -2.4178 PRESSURE: 50960 -83.249 -98.0277 43.0936 -75.7702 -232.529 158.876 95.277 78.9306 -110.059 GPRESSURE: 50960 -69.7535 -67.633 -0.957147 -82.0949 -130.056 81.4574 60.9364 75.5861 -138.156 PRESSAVG: 50960 106.968 -86.9621 -17.886 -97.3558 6.2988 -9.70904 31.6857 -1.24297 -32.0858 GPRESSAVG: 50960 104.601 -84.0241 -25.012 -99.6634 5.81808 -16.6856 30.4121 -5.0283 -29.3015 TIMING: 50960 CPU: 153.816, 0.00295318/step Wall: 153.816, 0.00295318/step, 0.36836 hours remaining, 203.726562 MB of memory in use. ENERGY: 50960 700.3042 2091.5465 1978.6884 111.2618 -205905.5424 17639.2382 118.5676 0.0000 34407.5218 -148858.4139 300.4894 -183265.9357 -148762.1577 301.0259 -141.9455 -112.6551 556711.2894 27.0604 27.0391 PRESSURE: 51000 -72.588 -164.318 23.1478 -126.579 -40.5087 164.807 -40.6939 68.1267 3.1241 GPRESSURE: 51000 -23.1895 -176.419 80.4624 -91.7759 -18.6839 129.613 -86.9567 99.7994 18.5267 PRESSAVG: 51000 -67.3839 -56.2962 19.5358 -31.9033 -110.267 151.938 25.681 38.5413 106.513 GPRESSAVG: 51000 -62.4225 -62.9543 11.8182 -25.4472 -107.554 157.44 28.5321 44.3726 99.024 TIMING: 51000 CPU: 153.933, 0.00292011/step Wall: 153.933, 0.00292011/step, 0.364202 hours remaining, 203.726562 MB of memory in use. ENERGY: 51000 718.9010 2086.4863 1964.6250 126.6789 -205901.6851 17619.4217 124.3478 0.0000 34321.9937 -148939.2306 299.7425 -183261.2244 -148843.9753 299.5151 -36.6575 -7.7822 556447.7067 -23.7128 -23.6507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51040 -86.6558 61.3267 145.058 136.324 105.209 38.7275 -17.364 52.9532 -324.339 GPRESSURE: 51040 -18.2179 45.1879 139.912 182.483 92.577 -5.83573 -60.5571 28.9049 -264.726 PRESSAVG: 51040 -172.842 -77.1074 119.316 -26.1269 96.0861 71.0891 -5.58981 28.3552 -7.00658 GPRESSAVG: 51040 -178.041 -65.2369 124.629 -34.1075 102.462 75.0212 -11.3867 34.7114 -7.37719 TIMING: 51040 CPU: 154.126, 0.0048266/step Wall: 154.126, 0.0048266/step, 0.60193 hours remaining, 203.726562 MB of memory in use. ENERGY: 51040 769.6917 2051.7055 1962.6222 130.9340 -205929.7717 17727.8496 124.0834 0.0000 34229.2918 -148933.5934 298.9329 -183162.8852 -148831.9572 299.0088 -101.9288 -63.4558 556777.2992 -27.9209 -27.6520 PRESSURE: 51080 109.785 217.72 210.526 244.629 9.56222 -235.743 -12.198 -103.902 212.53 GPRESSURE: 51080 146.845 195.869 215.079 226.575 -7.61429 -243.927 -25.1321 -79.8115 289.491 PRESSAVG: 51080 -93.9422 45.7132 251.767 111.228 35.5092 -65.9467 57.3864 11.6603 -1.57776 GPRESSAVG: 51080 -94.6273 44.5732 254.698 114.299 32.4743 -73.1399 55.2529 7.2822 2.89261 TIMING: 51080 CPU: 154.242, 0.00290613/step Wall: 154.242, 0.00290613/step, 0.362394 hours remaining, 203.726562 MB of memory in use. ENERGY: 51080 761.9055 2008.0715 1952.9074 114.9784 -205850.0433 17861.9963 119.9310 0.0000 34103.3640 -148926.8892 297.8332 -183030.2532 -148829.2427 299.1032 110.6258 142.9075 557144.4539 -20.0036 -19.7535 PRESSURE: 51120 -76.2765 -16.1411 366.518 -34.436 313.159 -113.378 138.966 67.1045 -223.172 GPRESSURE: 51120 -49.8619 50.1933 385.205 -29.1679 331.948 -39.8886 131.834 109.784 -155.423 PRESSAVG: 51120 67.598 14.2476 231.982 19.541 39.3272 -105.232 11.066 56.0172 -61.0186 GPRESSAVG: 51120 66.6494 3.83547 238.512 27.0246 40.1402 -100.513 10.7428 54.3831 -59.5227 TIMING: 51120 CPU: 154.358, 0.00289741/step Wall: 154.358, 0.00289741/step, 0.361275 hours remaining, 203.726562 MB of memory in use. ENERGY: 51120 722.8367 2031.2260 1981.3653 103.3623 -206168.5366 17793.0766 109.7640 0.0000 34601.9596 -148824.9461 302.1875 -183426.9056 -148734.8881 299.2170 4.5702 42.2213 557458.3252 15.3022 15.7556 PRESSURE: 51160 -213.276 -44.1926 190.455 -67.6965 94.8828 -114.958 54.2734 81.7482 -14.4426 GPRESSURE: 51160 -220.414 -9.82722 227.86 -111.557 154.213 -102.875 4.60564 72.4158 36.6607 PRESSAVG: 51160 -141.675 -39.4527 240.078 -61.8518 53.2394 -196.774 63.4577 6.36351 -5.87323 GPRESSAVG: 51160 -141.422 -34.1393 238.589 -64.2122 51.4665 -194.82 63.7166 -5.84902 -6.2142 TIMING: 51160 CPU: 154.475, 0.00291554/step Wall: 154.475, 0.00291554/step, 0.363503 hours remaining, 203.726562 MB of memory in use. ENERGY: 51160 734.7759 2013.4628 2014.4310 118.2355 -205953.4026 17842.3432 111.6874 0.0000 34258.8750 -148859.5918 299.1913 -183118.4668 -148762.5351 299.1746 -44.2786 -9.8465 556587.6517 -31.4363 -32.0565 PRESSURE: 51200 274.525 -218.892 72.3884 -301.161 343.981 -221.563 -53.4605 -72.6614 15.8291 GPRESSURE: 51200 299.902 -331.487 120.857 -320.553 335.18 -152.987 -91.1351 -72.6746 82.6043 PRESSAVG: 51200 51.3098 -32.5711 124.075 -89.9171 191.284 -172.274 -2.94438 0.688576 -74.3602 GPRESSAVG: 51200 53.398 -34.1768 118.352 -90.6451 187.226 -176.831 6.17752 11.8708 -72.6964 TIMING: 51200 CPU: 154.591, 0.00290342/step Wall: 154.591, 0.00290342/step, 0.36196 hours remaining, 203.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51200 703.9993 2046.2609 1990.8869 126.4960 -206257.6558 18156.1420 114.9091 0.0000 34198.7579 -148920.2037 298.6663 -183118.9616 -148829.4611 298.9662 211.4450 239.2288 556360.6926 56.0780 55.9760 PRESSURE: 51240 -26.942 -139.573 41.5207 -136.853 -66.5624 35.4655 -6.79215 74.3646 -194.273 GPRESSURE: 51240 -25.8751 -170.19 52.931 -139.052 15.089 41.0227 8.20179 33.8476 -171.411 PRESSAVG: 51240 -86.8186 -83.6641 148.252 -126.004 76.6858 -113.705 60.4237 -17.6181 10.1424 GPRESSAVG: 51240 -91.6243 -86.1528 152.431 -126.584 84.9169 -112.082 60.0495 -22.3747 6.47188 TIMING: 51240 CPU: 154.706, 0.00287541/step Wall: 154.706, 0.00287541/step, 0.358436 hours remaining, 203.726562 MB of memory in use. ENERGY: 51240 728.3460 1970.1404 2006.2167 107.5346 -206007.8277 17740.8726 121.5349 0.0000 34322.0015 -149011.1810 299.7426 -183333.1826 -148916.3981 299.1996 -95.9257 -60.7323 556395.1617 0.0032 -0.0785 PRESSURE: 51280 -9.34176 -0.860292 43.7859 93.5115 18.1549 110.107 86.0767 89.2879 -250.19 GPRESSURE: 51280 32.9351 -38.0574 47.8724 203.387 35.1113 46.694 3.59982 155.4 -216.23 PRESSAVG: 51280 -126.975 -45.9209 41.6748 9.88947 38.0527 -15.7812 39.9935 -14.1885 -57.7642 GPRESSAVG: 51280 -117.683 -38.254 33.0233 0.232104 29.7012 -4.92553 38.3153 -21.2269 -57.9574 TIMING: 51280 CPU: 154.823, 0.00291139/step Wall: 154.823, 0.00291139/step, 0.362889 hours remaining, 203.726562 MB of memory in use. ENERGY: 51280 682.7438 2039.2365 2006.6428 104.0087 -206126.9208 17826.5335 113.7955 0.0000 34313.4820 -149040.4781 299.6682 -183353.9601 -148947.2075 299.1006 -80.4590 -49.3947 556989.7854 -48.8955 -48.6464 PRESSURE: 51320 6.93732 -89.2572 -76.4101 29.5193 -175.719 43.9683 -1.03802 -18.3342 -322.473 GPRESSURE: 51320 13.8317 -76.2022 -76.9467 14.847 -67.7178 46.4043 125.498 -103.15 -335.86 PRESSAVG: 51320 180.52 -166.684 40.863 -55.1204 101.717 81.8617 112.973 33.5687 -251.169 GPRESSAVG: 51320 178.5 -167.121 40.3086 -51.6194 98.5666 82.7769 113.364 37.4128 -245.976 TIMING: 51320 CPU: 154.941, 0.00294884/step Wall: 154.941, 0.00294884/step, 0.367524 hours remaining, 203.726562 MB of memory in use. ENERGY: 51320 721.7750 2033.2752 1987.2137 117.7885 -206052.9180 17623.9714 117.2063 0.0000 34360.3915 -149091.2964 300.0778 -183451.6879 -148996.6143 299.2477 -163.7514 -129.9153 557097.4286 10.3558 10.3634 PRESSURE: 51360 -104.005 -19.367 -87.407 24.1348 61.2464 162.746 -27.0961 97.9178 168.977 GPRESSURE: 51360 -7.91243 -93.1745 -110.881 141.076 62.2597 59.4561 -22.0054 144.973 162.582 PRESSAVG: 51360 3.73706 -67.1861 -48.5483 22.929 -86.2501 145.449 22.8118 111.241 -83.0571 GPRESSAVG: 51360 4.67452 -67.6713 -41.3194 28.6713 -81.2487 136.025 20.9056 121.394 -89.9956 TIMING: 51360 CPU: 155.057, 0.00290237/step Wall: 155.057, 0.00290238/step, 0.361701 hours remaining, 203.726562 MB of memory in use. ENERGY: 51360 753.9549 2066.5076 1981.9767 109.8793 -206359.1819 17996.5264 130.9854 0.0000 34192.3009 -149127.0507 298.6099 -183319.3516 -149030.0080 298.9801 42.0727 72.3097 556330.6740 -55.1900 -55.5232 PRESSURE: 51400 134.991 -32.2657 28.7239 -54.3956 -211.059 116.015 106.892 6.81236 267.145 GPRESSURE: 51400 161.929 -96.1138 -85.3496 -54.9512 -162.278 108.134 188.085 -22.783 294.85 PRESSAVG: 51400 77.1393 -62.8033 16.2982 -48.9928 -78.834 221.461 77.2335 108.188 48.3735 GPRESSAVG: 51400 75.474 -66.258 11.7936 -53.2765 -82.8866 223.13 75.0729 110.048 53.617 TIMING: 51400 CPU: 155.173, 0.00289808/step Wall: 155.173, 0.00289808/step, 0.361133 hours remaining, 203.726562 MB of memory in use. ENERGY: 51400 726.4167 2068.6005 1994.8347 133.1030 -206256.2955 17844.3727 113.4552 0.0000 34239.2738 -149136.2391 299.0201 -183375.5128 -149038.9488 298.9160 63.6921 98.1668 556501.9658 15.5596 15.4014 PRESSURE: 51440 -98.3436 26.9603 -101.279 -28.6349 121.41 118.639 57.5615 53.5722 -59.7233 GPRESSURE: 51440 -45.254 77.8853 -162.043 -72.1423 157.996 154.584 81.464 87.7667 -48.0643 PRESSAVG: 51440 42.2744 -8.58176 25.0122 -56.5792 5.32741 86.2023 148.619 6.93772 -94.5449 GPRESSAVG: 51440 43.2129 -7.21422 28.2185 -48.107 9.59839 88.3532 148.152 -8.63589 -99.4331 TIMING: 51440 CPU: 155.288, 0.00289676/step Wall: 155.288, 0.00289676/step, 0.360937 hours remaining, 203.726562 MB of memory in use. ENERGY: 51440 735.2434 2014.1820 1985.3613 114.3191 -205878.1678 17702.1956 109.6535 0.0000 34133.7888 -149083.4241 298.0989 -183217.2129 -148984.4364 298.9271 -12.2189 21.5591 556502.8365 -15.6477 -15.5406 PRESSURE: 51480 308 -87.6954 -144.269 -110.682 34.5074 64.1486 14.9927 25.0671 72.2717 GPRESSURE: 51480 313.725 -38.4484 -202.864 -100.88 73.5719 96.4456 -8.8259 5.15246 123.147 PRESSAVG: 51480 109.513 -4.7199 -171.058 -49.7871 -69.0431 89.9459 -23.6631 24.4553 95.9321 GPRESSAVG: 51480 105.324 -1.56383 -167.584 -55.0047 -70.9488 81.2533 -22.8893 43.9092 101.902 TIMING: 51480 CPU: 155.405, 0.00290183/step Wall: 155.405, 0.00290183/step, 0.361536 hours remaining, 203.726562 MB of memory in use. ENERGY: 51480 725.5100 2038.5747 1970.8361 107.4655 -206214.1371 18106.1510 119.4798 0.0000 34066.0639 -149080.0561 297.5074 -183146.1199 -148982.2063 298.5917 138.2597 170.1480 557070.4151 45.4674 45.4259 PRESSURE: 51520 175.849 -88.7169 189.743 -100.128 -79.4897 -98.0679 304.855 -67.463 -121.116 GPRESSURE: 51520 254.178 -34.1726 198.434 -130.055 -22.8937 -96.2148 244.734 -54.8474 -152.449 PRESSAVG: 51520 115.883 8.27133 17.902 0.660154 -36.5803 -37.392 158.961 -29.923 -187.757 GPRESSAVG: 51520 116.135 7.92844 13.8875 -0.399775 -33.6906 -29.8507 155.112 -43.7536 -190.853 TIMING: 51520 CPU: 155.519, 0.00287186/step Wall: 155.519, 0.00287186/step, 0.35777 hours remaining, 203.726562 MB of memory in use. ENERGY: 51520 745.8794 2034.3157 1965.2514 124.7152 -206185.1608 17878.0668 121.2344 0.0000 34256.1814 -149059.5165 299.1678 -183315.6978 -148960.6407 298.2091 -8.2524 26.2786 558047.7537 -36.1516 -36.1362 PRESSURE: 51560 -153.341 187.895 34.5885 159.047 -65.3166 -152.584 59.2903 -8.90301 191.421 GPRESSURE: 51560 -87.0938 115.5 57.2858 324.204 -16.2141 -186.476 -28.4273 -37.107 175.206 PRESSAVG: 51560 36.1397 111.639 79.6398 86.9056 -27.774 -166.756 168.22 -94.2071 -17.1208 GPRESSAVG: 51560 40.9269 111.754 88.0036 90.6629 -33.8438 -162.767 166.951 -83.6472 -17.9239 TIMING: 51560 CPU: 155.634, 0.00285274/step Wall: 155.634, 0.00285274/step, 0.355356 hours remaining, 203.726562 MB of memory in use. ENERGY: 51560 725.7525 2040.4424 1983.9004 119.1593 -206403.0666 17936.3825 124.0938 0.0000 34396.3121 -149077.0237 300.3915 -183473.3357 -148978.8608 298.8254 -9.0788 23.9662 557485.3518 -2.9184 -3.6136 PRESSURE: 51600 24.6213 107.803 12.7554 49.2872 117.765 -353.224 -83.382 -214.23 -238.091 GPRESSURE: 51600 33.014 141.153 56.3571 83.9242 146.495 -282.473 -39.733 -212.239 -183.069 PRESSAVG: 51600 145.838 179.11 9.70121 134.005 68.5232 -218.043 -33.6817 -59.813 -73.7342 GPRESSAVG: 51600 141.75 181.735 9.82414 128.098 75.4781 -217.581 -30.5064 -70.9754 -76.4397 TIMING: 51600 CPU: 155.751, 0.00293146/step Wall: 155.751, 0.00293146/step, 0.36513 hours remaining, 203.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 51600 721.7438 2090.6462 1996.2211 114.4759 -205941.9128 17696.7981 122.1285 0.0000 34148.4323 -149051.4670 298.2268 -183199.8992 -148947.0699 298.6111 -31.9015 -1.1867 557220.6920 46.8758 46.9295 PRESSURE: 51640 -19.9451 34.9389 242.794 -31.9971 137.42 182.715 94.7523 219.421 -11.5489 GPRESSURE: 51640 75.6626 17.2321 320.819 -41.0055 151.427 146.73 55.3516 110.363 -21.5143 PRESSAVG: 51640 -3.3676 23.283 164.833 -37.8647 88.725 -66.6585 30.1615 27.3935 -133.037 GPRESSAVG: 51640 -2.89081 25.3675 154.439 -35.2319 83.9034 -75.3307 30.5474 35.2915 -127.39 TIMING: 51640 CPU: 155.867, 0.00289967/step Wall: 155.867, 0.00289966/step, 0.361137 hours remaining, 203.726562 MB of memory in use. ENERGY: 51640 730.1367 2030.3251 1961.3211 112.8189 -206228.5982 17837.5714 99.9085 0.0000 34449.0872 -149007.4294 300.8524 -183456.5166 -148910.4584 299.2280 35.3085 68.5250 556983.3398 -15.8931 -15.4592 PRESSURE: 51680 171.354 -115.045 146.702 -150.076 -142.153 71.8021 -12.0399 59.9209 201.04 GPRESSURE: 51680 200.134 -232.217 23.9234 -65.0955 -103.911 58.059 107.441 5.97262 229.575 PRESSAVG: 51680 184.61 62.859 174.238 6.14472 -111.637 154.925 15.8752 156.152 -1.80148 GPRESSAVG: 51680 188.055 50.9545 177.401 10.3476 -111.514 157.145 15.0373 156.305 -5.6948 TIMING: 51680 CPU: 155.982, 0.00287985/step Wall: 155.982, 0.00287985/step, 0.358638 hours remaining, 203.726562 MB of memory in use. ENERGY: 51680 755.5433 2059.9277 1988.3738 113.7844 -206001.4173 17793.9961 108.8340 0.0000 34213.0329 -148967.9252 298.7909 -183180.9580 -148876.3199 299.5722 76.7472 108.5995 557445.1054 23.7240 23.6156 PRESSURE: 51720 -64.1651 51.0346 -57.6297 27.9301 102.752 -64.948 -151.498 -31.2625 179.2 GPRESSURE: 51720 43.1742 6.0538 -111.211 80.2808 91.8095 10.733 -90.6349 -80.3693 178.164 PRESSAVG: 51720 1.86947 -80.288 52.2507 -113.449 -58.0801 -0.982681 -65.0152 14.8401 133.571 GPRESSAVG: 51720 -1.87937 -86.845 54.4949 -102.639 -62.0175 0.337818 -65.9719 12.5336 140.481 TIMING: 51720 CPU: 156.097, 0.00287077/step Wall: 156.097, 0.00287077/step, 0.357474 hours remaining, 203.726562 MB of memory in use. ENERGY: 51720 725.5125 2088.0518 1958.1392 128.9460 -206245.7684 17882.6037 111.0614 0.0000 34398.4538 -148952.9999 300.4103 -183351.4537 -148849.9251 300.1305 72.5956 104.3827 556605.4011 25.7866 25.5281 PRESSURE: 51760 134.885 7.38152 -21.2497 -11.5241 -205.663 -88.0324 -7.92106 -22.4307 -60.9477 GPRESSURE: 51760 162.224 33.128 6.43572 -46.8148 -133.006 -29.9941 -26.9532 -42.8659 -44.0148 PRESSAVG: 51760 75.5204 -36.5557 -47.8444 -47.0847 -86.9601 51.125 -92.0508 103.737 -67.9318 GPRESSAVG: 51760 75.5279 -23.5556 -51.9158 -58.7645 -83.4471 50.5101 -87.9695 106.368 -71.141 TIMING: 51760 CPU: 156.212, 0.00287531/step Wall: 156.212, 0.00287531/step, 0.358008 hours remaining, 203.726562 MB of memory in use. ENERGY: 51760 721.9778 2073.2581 1946.9227 103.6441 -206040.1545 17849.2080 117.4478 0.0000 34237.2445 -148990.4516 299.0024 -183227.6960 -148908.3650 299.8671 -43.9085 -4.9323 557272.3985 -26.4571 -26.3534 PRESSURE: 51800 -22.1711 -80.4858 -212.835 -36.1263 -224.707 -45.0725 -138.724 12.3564 -244.924 GPRESSURE: 51800 -8.62083 -35.8255 -116.333 -52.244 -180.129 -79.3983 -165.231 -7.26754 -209.083 PRESSAVG: 51800 -56.2284 34.9022 -130.522 38.8102 -70.3609 -19.2146 -77.1155 40.1426 35.4545 GPRESSAVG: 51800 -57.3813 38.8729 -130.276 37.9968 -66.2653 -16.7707 -69.107 38.7184 32.5446 TIMING: 51800 CPU: 156.328, 0.00290763/step Wall: 156.328, 0.00290763/step, 0.362 hours remaining, 203.726562 MB of memory in use. ENERGY: 51800 735.9574 2047.1505 1983.3282 120.1595 -206225.3467 17884.5197 112.9921 0.0000 34378.4474 -148962.7920 300.2355 -183341.2394 -148868.0820 299.1236 -163.9339 -132.6111 557044.9504 -30.3783 -30.3673 PRESSURE: 51840 1.33844 137.112 -149.423 166.575 -84.8858 -43.7808 -101.271 -12.082 -121.267 GPRESSURE: 51840 60.2617 168.183 -92.7592 168.253 -49.3418 -93.4317 -129.595 -20.9933 -108.101 PRESSAVG: 51840 97.5097 1.2873 -114.399 34.2687 -33.7801 19.268 -64.9786 67.2666 -130.397 GPRESSAVG: 51840 103.884 -2.82584 -113.693 31.5601 -37.6337 16.4157 -69.4141 69.6596 -133.157 TIMING: 51840 CPU: 156.442, 0.00285842/step Wall: 156.442, 0.00285841/step, 0.355841 hours remaining, 203.726562 MB of memory in use. ENERGY: 51840 721.9156 1967.2661 1987.2608 100.6266 -205901.6118 17690.7207 106.0976 0.0000 34307.0104 -149020.7140 299.6117 -183327.7244 -148922.5591 299.1248 -68.2714 -32.3936 557012.2876 -22.2225 -22.3022 PRESSURE: 51880 -73.3751 -159.614 -97.2996 -121.099 74.3971 -29.5922 -26.8995 -50.8127 81.0796 GPRESSURE: 51880 -85.7182 -191.267 -54.3142 -117.602 135.075 -90.8066 -17.3679 -79.8232 132.333 PRESSAVG: 51880 -32.5941 -23.8535 -52.4023 19.5708 44.1191 -8.32228 0.507909 4.21163 -32.1075 GPRESSAVG: 51880 -38.5608 -31.9592 -55.1887 15.5241 46.6343 -1.38722 5.95945 -10.1866 -29.8976 TIMING: 51880 CPU: 156.559, 0.00290422/step Wall: 156.559, 0.00290422/step, 0.361511 hours remaining, 203.726562 MB of memory in use. ENERGY: 51880 742.8667 2086.3992 1971.7463 104.6956 -206203.2004 17911.6135 105.7009 0.0000 34197.0058 -149083.1724 298.6510 -183280.1781 -148984.0086 298.8785 27.3672 60.5632 555960.9658 -6.8608 -7.2747 PRESSURE: 51920 -75.5468 100.881 -25.3342 60.6101 -246.414 198.674 80.9185 197.892 -43.6117 GPRESSURE: 51920 -22.1617 48.8719 55.5801 27.2476 -221.009 163.615 22.0023 112.104 -16.3704 PRESSAVG: 51920 1.29933 8.61463 -80.8358 12.9359 -41.5005 43.1171 15.6707 30.6527 59.7089 GPRESSAVG: 51920 3.46248 13.7211 -74.3375 10.8729 -44.0089 41.4695 -2.49623 34.7228 60.5506 TIMING: 51920 CPU: 156.674, 0.00288961/step Wall: 156.674, 0.0028896/step, 0.359659 hours remaining, 203.726562 MB of memory in use. ENERGY: 51920 747.1106 2034.0696 1946.4328 108.7240 -205756.4290 17581.7701 111.7674 0.0000 34110.3716 -149116.1829 297.8944 -183226.5545 -149018.9107 298.6622 -121.8574 -86.5136 557193.2555 6.5026 6.6681 PRESSURE: 51960 -188.292 14.378 21.6145 -68.763 -121.29 118.397 61.2677 74.8299 -179.899 GPRESSURE: 51960 -178.664 -33.5969 16.342 -35.9674 -130.481 165.29 79.3359 135.124 -79.3097 PRESSAVG: 51960 43.3047 38.8171 -51.864 -24.4077 -43.5555 -48.7019 26.6369 -72.9181 76.2142 GPRESSAVG: 51960 43.0408 40.043 -54.5126 -16.9753 -43.1439 -53.5793 35.7523 -72.9567 75.7968 TIMING: 51960 CPU: 156.789, 0.00288251/step Wall: 156.789, 0.00288251/step, 0.358744 hours remaining, 203.726562 MB of memory in use. ENERGY: 51960 727.9494 2036.7526 1946.8769 100.2500 -205600.8071 17446.0793 114.6738 0.0000 34044.3191 -149183.9059 297.3175 -183228.2250 -149089.5069 298.4416 -163.1601 -129.4850 557396.4994 25.3211 25.2312 PRESSURE: 52000 -49.843 64.5413 7.9235 -19.4205 65.285 -5.57334 -55.4141 -111.444 176.646 GPRESSURE: 52000 37.5975 97.989 -126.074 -55.7371 31.8732 44.6403 0.589962 -198.228 217.478 PRESSAVG: 52000 -64.2233 28.9883 53.3355 -53.418 -96.155 59.3271 36.9248 -9.05168 51.3705 GPRESSAVG: 52000 -59.0724 27.3614 55.1723 -55.2822 -103.03 66.332 35.5096 -6.10211 50.6432 TIMING: 52000 CPU: 156.906, 0.00292438/step Wall: 156.906, 0.00292437/step, 0.363922 hours remaining, 203.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52000 692.0977 2021.7193 1955.1884 111.1712 -206062.5358 17824.9373 109.9384 0.0000 34158.2062 -149189.2773 298.3121 -183347.4834 -149095.7844 298.5072 64.0293 95.6496 556458.8489 -36.3360 -37.1530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE Equilibration.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 -161.475 -93.6815 128.296 -212.202 30.4543 98.6403 49.8561 8.65119 -21.2949 GPRESSURE: 52040 -95.2235 -48.647 94.8793 -241.262 24.5658 89.8366 164.619 13.0995 17.7652 PRESSAVG: 52040 29.0813 7.80786 46.4916 -95.8382 -81.0638 8.42345 -26.5721 -100.818 -2.9534 GPRESSAVG: 52040 16.3359 3.21539 41.1275 -91.999 -71.7729 3.03302 -21.3092 -99.9322 -0.130998 TIMING: 52040 CPU: 157.193, 0.00715606/step Wall: 157.193, 0.00715607/step, 0.890453 hours remaining, 203.726562 MB of memory in use. ENERGY: 52040 698.3814 2080.3566 1965.5063 100.6997 -206151.3092 17624.1496 108.8299 0.0000 34318.6107 -149254.7750 299.7130 -183573.3857 -149163.8679 299.5873 -50.7717 -17.6308 556868.6760 -18.3120 -18.5227 PRESSURE: 52080 -41.6827 140.147 9.06797 40.9812 -100.016 -48.8654 -69.696 -2.47708 -114.914 GPRESSURE: 52080 -0.327948 97.9071 14.3523 6.15787 -46.6129 -82.4415 -24.923 58.4533 -101.535 PRESSAVG: 52080 -7.8405 40.2338 167.49 -76.7892 -37.0312 -69.51 76.4426 -95.7933 58.1203 GPRESSAVG: 52080 -5.67483 56.7894 177.149 -83.1353 -40.0241 -66.9703 72.49 -97.7233 58.7685 TIMING: 52080 CPU: 157.308, 0.00286992/step Wall: 157.307, 0.00286992/step, 0.357082 hours remaining, 203.726562 MB of memory in use. ENERGY: 52080 680.6385 2066.1916 1965.0647 110.7057 -205969.6519 17699.4265 112.4475 0.0000 34080.9592 -149254.2182 297.6375 -183335.1774 -149159.0294 299.3395 -85.5374 -49.4920 557542.2478 4.4162 4.3565 PRESSURE: 52120 330.488 -110.747 125.994 -162.829 139.511 -326.962 97.0396 -171.164 -112.961 GPRESSURE: 52120 286.576 -193.559 124.847 -97.2644 236.974 -340.156 82.7539 -101.183 -61.4993 PRESSAVG: 52120 -16.2566 -123.169 11.9588 -195.847 142.206 -125.445 -34.9143 -3.77873 -73.8645 GPRESSAVG: 52120 -14.8182 -132.763 10.9981 -202.697 139.843 -129.343 -31.2736 1.04806 -71.8306 TIMING: 52120 CPU: 157.423, 0.00288664/step Wall: 157.423, 0.00288664/step, 0.35913 hours remaining, 203.726562 MB of memory in use. ENERGY: 52120 684.5987 2061.9949 1966.8896 108.3389 -206563.1611 18025.8865 111.2542 0.0000 34380.0744 -149224.1239 300.2497 -183604.1983 -149127.6680 299.3082 119.0127 154.0168 556345.8448 17.3617 17.7312 PRESSURE: 52160 -60.3989 -171.303 -130.306 -133.476 -138.681 59.4891 -154.156 131.619 -19.614 GPRESSURE: 52160 -29.6123 -171.29 -47.5197 -118.88 -144.483 16.07 -130.381 124.528 67.6197 PRESSAVG: 52160 41.0444 -23.0735 -20.9732 -25.9957 -51.0107 -82.6203 -46.3344 21.8562 -76.8794 GPRESSAVG: 52160 47.7558 -27.3132 -28.3132 -13.5811 -54.2429 -83.4683 -47.7406 23.3359 -80.1909 TIMING: 52160 CPU: 157.538, 0.00288786/step Wall: 157.538, 0.00288786/step, 0.35925 hours remaining, 203.726562 MB of memory in use. ENERGY: 52160 715.1156 2016.6209 1980.8356 115.8560 -206111.9610 17678.6371 118.1368 0.0000 34275.0521 -149211.7069 299.3326 -183486.7590 -149112.4040 298.4267 -72.8980 -35.4920 556476.9902 -28.9486 -28.8926 PRESSURE: 52200 15.2779 142.657 -44.008 204.827 98.7553 31.8468 -24.1577 66.8941 130.834 GPRESSURE: 52200 103.848 93.1917 -11.6371 198.108 103.892 -1.48434 -27.3092 -15.4461 149.522 PRESSAVG: 52200 60.0456 -101.763 -113.859 -52.3781 3.95053 39.5311 -125.797 80.6559 49.0043 GPRESSAVG: 52200 58.1518 -109.77 -117.574 -53.2943 12.906 38.3934 -121.273 80.9125 43.117 TIMING: 52200 CPU: 157.655, 0.00290833/step Wall: 157.655, 0.00290833/step, 0.361764 hours remaining, 203.726562 MB of memory in use. ENERGY: 52200 692.9215 2108.1935 1978.2377 119.6948 -206140.2791 17961.1316 107.9206 0.0000 34095.4190 -149076.7604 297.7638 -183172.1794 -148980.8733 298.2330 81.6224 119.0873 556211.7410 37.6668 38.0583 PRESSURE: 52240 -3.81958 -219.948 -16.4935 -211.776 -97.3487 -176.185 117.973 -72.3563 -66.9321 GPRESSURE: 52240 35.2899 -260.006 2.92914 -115.373 -96.1505 -119.238 46.7401 -30.5696 -12.9238 PRESSAVG: 52240 75.7501 -106.851 -117.932 -60.8946 93.0767 -26.9167 -30.228 54.4439 -126.737 GPRESSAVG: 52240 72.1244 -95.6327 -111.032 -52.1943 93.4447 -22.8011 -33.5604 56.1119 -124.767 TIMING: 52240 CPU: 157.771, 0.00290859/step Wall: 157.771, 0.00290859/step, 0.361764 hours remaining, 203.726562 MB of memory in use. ENERGY: 52240 722.3120 2054.3702 1991.3335 100.3350 -205868.6772 17626.9447 118.8642 0.0000 34187.6555 -149066.8622 298.5693 -183254.5177 -148975.0785 298.9154 -56.0334 -24.5948 557400.2177 14.0301 13.6006 PRESSURE: 52280 -305.206 -12.9745 -89.6352 -12.9008 -142.403 -205.757 71.9814 -81.3635 260.099 GPRESSURE: 52280 -239.169 0.783924 -144.363 -19.5808 -27.0415 -239.461 83.81 -7.60144 192.351 PRESSAVG: 52280 -127.248 -53.2753 -66.5198 -51.7474 19.6514 -91.9009 96.5268 12.114 32.1364 GPRESSAVG: 52280 -130.475 -50.8815 -73.9599 -64.7277 17.6354 -93.2913 100.626 12.6797 38.138 TIMING: 52280 CPU: 157.888, 0.00290899/step Wall: 157.888, 0.00290899/step, 0.361782 hours remaining, 203.726562 MB of memory in use. ENERGY: 52280 740.8851 2020.7079 1956.0887 113.2064 -206279.0232 17936.1518 112.6522 0.0000 34205.6888 -149193.6423 298.7268 -183399.3311 -149102.3521 299.5997 -62.5030 -24.6197 556742.6885 -25.1536 -24.9005 LDB: ============= START OF LOAD BALANCING ============== 161.297 LDB: ============== END OF LOAD BALANCING =============== 161.297 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 161.299 PRESSURE: 52320 -128.829 129.314 -176.394 113.883 -80.3862 -116.409 -40.9715 -41.9335 8.07384 GPRESSURE: 52320 -169.204 57.4149 -162.726 98.4229 -46.8451 -96.299 -65.0597 -62.4814 104.94 PRESSAVG: 52320 -78.7854 45.9986 -128.265 30.7439 -44.854 -143.313 20.4135 -32.2177 203.216 GPRESSAVG: 52320 -73.3615 42.9954 -121.706 45.1556 -51.906 -138.827 8.06381 -36.4326 205.101 TIMING: 52320 CPU: 158.006, 0.00295788/step Wall: 158.006, 0.00295788/step, 0.367828 hours remaining, 204.824219 MB of memory in use. ENERGY: 52320 734.5738 1987.4778 1975.8800 106.7963 -206150.0492 17700.8032 107.5451 0.0000 34335.2878 -149201.6851 299.8586 -183536.9730 -149095.5988 299.1446 -67.0471 -37.0361 556574.0398 26.5255 26.6111 PRESSURE: 52360 83.6772 148.262 89.8697 104.457 -33.8716 -79.7145 128.685 37.3375 169.117 GPRESSURE: 52360 169.402 183.295 36.3836 106.399 -63.2482 -24.9873 161.944 -35.585 220.402 PRESSAVG: 52360 -13.68 75.9167 -2.86784 54.565 -184.738 -47.2777 93.0173 42.6309 167.961 GPRESSAVG: 52360 -8.43794 76.7324 -6.178 44.6385 -181.022 -52.0675 99.1942 43.1193 158.985 TIMING: 52360 CPU: 158.121, 0.00289003/step Wall: 158.121, 0.00289003/step, 0.359359 hours remaining, 204.824219 MB of memory in use. ENERGY: 52360 716.6692 2068.7807 1972.5249 104.8511 -206401.1852 17973.5672 118.5489 0.0000 34204.6979 -149241.5454 298.7181 -183446.2433 -149149.6177 299.4453 72.9741 108.8519 556023.2334 -10.1521 -10.1584 LDB: ============= START OF LOAD BALANCING ============== 161.589 LDB: Largest compute 4820 load 0.029757 is 25.4% of average load 0.116998 LDB: Average compute 0.001714 is 1.5% of average load 0.116998 LDB: TIME 161.591 LOAD: AVG 0.116998 MAX 0.160154 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.824 MB LDB: TIME 161.592 LOAD: AVG 0.116998 MAX 0.160154 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: TIME 161.592 LOAD: AVG 0.116998 MAX 0.160154 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 161.594 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 161.598 PRESSURE: 52400 39.9731 23.2064 119.801 -69.6664 52.6786 -149.124 100.02 -24.1894 -324.844 GPRESSURE: 52400 50.6419 20.1154 125.97 -31.864 79.6426 -133.538 155.623 -32.3546 -258.951 PRESSAVG: 52400 -15.2039 84.9299 32.3727 13.2965 63.6312 -117.47 17.792 13.0219 -15.8736 GPRESSAVG: 52400 -23.0826 83.612 39.8655 16.0172 68.688 -118.598 19.7711 14.3522 -11.9942 TIMING: 52400 CPU: 158.247, 0.00313933/step Wall: 158.247, 0.00313933/step, 0.390323 hours remaining, 204.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52400 677.4101 2053.1334 2005.0411 111.9762 -206470.4117 17918.1563 113.2995 0.0000 34316.3013 -149275.0938 299.6928 -183591.3950 -149181.9001 298.5914 -77.3974 -42.8890 556832.0448 10.8512 11.2037 PRESSURE: 52440 236.54 338.452 120.844 225.48 -158.328 -141.694 153.485 -73.4654 -92.8572 GPRESSURE: 52440 207.444 210.531 141.532 288.137 -91.0157 -124.038 206.15 -51.7253 -23.6298 PRESSAVG: 52440 89.2141 192.495 -20.7487 76.2031 115.791 -77.0784 -13.1955 24.9137 -112.79 GPRESSAVG: 52440 91.311 195.922 -28.4094 71.2098 110.855 -67.9252 -18.3684 24.9289 -109.919 TIMING: 52440 CPU: 158.363, 0.00291215/step Wall: 158.363, 0.00291215/step, 0.362045 hours remaining, 204.957031 MB of memory in use. ENERGY: 52440 719.5982 2079.3979 1967.2738 121.9532 -206487.4616 18047.2579 108.6034 0.0000 34138.8574 -149304.5197 298.1431 -183443.3771 -149203.3834 299.3335 -4.8816 30.9328 556271.7436 30.7381 30.7491 PRESSURE: 52480 -11.9784 -135.5 110.292 -160.647 27.7649 29.774 82.6799 19.7682 8.57392 GPRESSURE: 52480 -25.8372 -105.086 82.5033 -114.132 41.3535 25.0932 61.4392 45.8222 101.996 PRESSAVG: 52480 86.5756 147.682 34.7236 78.3548 -65.8384 10.5356 31.9552 34.6339 48.2846 GPRESSAVG: 52480 89.2859 143.038 40.6979 80.0026 -64.5315 5.74307 43.4276 34.4316 44.019 TIMING: 52480 CPU: 158.48, 0.00290725/step Wall: 158.48, 0.00290725/step, 0.361403 hours remaining, 204.957031 MB of memory in use. ENERGY: 52480 718.5210 2067.5246 1976.4216 107.7473 -206232.0946 17775.0827 118.6429 0.0000 34159.1055 -149309.0490 298.3200 -183468.1545 -149205.4505 297.7159 8.1201 39.1708 556462.9992 23.0072 22.9245 PRESSURE: 52520 78.3887 23.0024 184.452 -11.1974 -31.114 79.8354 141.474 68.6298 70.6809 GPRESSURE: 52520 99.1263 106.156 141.024 21.5419 1.40176 55.493 253.041 47.3725 130.058 PRESSAVG: 52520 79.9277 64.0829 97.8882 39.7077 -7.28215 1.17614 60.7384 -7.91214 7.59585 GPRESSAVG: 52520 78.2085 67.3649 78.2542 34.9671 -8.82163 -7.757 49.8757 -9.4367 10.0569 TIMING: 52520 CPU: 158.595, 0.00288891/step Wall: 158.595, 0.00288891/step, 0.359092 hours remaining, 204.957031 MB of memory in use. ENERGY: 52520 732.1614 1995.6428 1970.3940 104.0341 -206298.8382 17925.2763 113.9226 0.0000 34127.8066 -149329.6005 298.0466 -183457.4070 -149232.6746 297.9200 39.3185 76.8620 557217.2800 26.7471 26.4812 PRESSURE: 52560 -134.211 46.922 139.499 -11.8629 -36.4082 26.943 169.192 13.9751 32.5266 GPRESSURE: 52560 -86.6264 48.3069 47.4949 35.4048 -74.2341 43.149 142.567 63.9902 109.334 PRESSAVG: 52560 119 -14.4523 83.9894 -58.3729 25.3411 24.8012 79.0148 12.7423 -73.8529 GPRESSAVG: 52560 116.226 -5.80762 91.2071 -65.1317 29.6644 29.2923 79.9964 10.6835 -75.8835 TIMING: 52560 CPU: 158.711, 0.00289649/step Wall: 158.711, 0.00289649/step, 0.360001 hours remaining, 204.957031 MB of memory in use. ENERGY: 52560 741.8265 2086.4073 1983.9588 114.5110 -206204.3837 17749.7218 116.1670 0.0000 34171.0796 -149240.7118 298.4245 -183411.7914 -149147.4364 298.4087 -46.0309 -17.1755 557922.8497 23.4960 23.3355 PRESSURE: 52600 -14.4533 -109.51 122.396 -154.679 -123.037 154.773 153.201 56.5225 1.96064 GPRESSURE: 52600 -10.056 -148.401 90.5929 -199.709 -82.6152 187.809 113.206 -23.6073 61.8889 PRESSAVG: 52600 -116.716 -38.8172 -30.2285 -105.621 128.546 129.096 13.0415 80.2611 4.9639 GPRESSAVG: 52600 -114.016 -46.7986 -18.439 -100.826 119.629 132.728 11.5051 83.8578 9.45095 TIMING: 52600 CPU: 158.827, 0.00289786/step Wall: 158.827, 0.00289786/step, 0.360139 hours remaining, 204.957031 MB of memory in use. ENERGY: 52600 736.6955 2076.9218 1982.0729 106.6643 -206615.5000 18027.9780 116.9241 0.0000 34351.0770 -149217.1665 299.9965 -183568.2435 -149119.1369 297.5651 -45.1766 -10.2608 558417.8267 5.5978 5.0214 PRESSURE: 52640 109.065 -154.534 37.3571 -199.278 230.716 89.0967 36.6867 -63.9059 338.088 GPRESSURE: 52640 128.463 -97.3166 94.44 -206.868 284.257 80.1737 87.2516 -140.431 370.93 PRESSAVG: 52640 -33.1127 -161.487 61.5321 -194.381 -74.9976 136.966 82.5953 6.17822 103.777 GPRESSAVG: 52640 -31.1871 -168.243 62.873 -185.287 -70.3987 142.85 78.113 -3.72987 97.4398 TIMING: 52640 CPU: 158.944, 0.00292672/step Wall: 158.944, 0.00292672/step, 0.363694 hours remaining, 204.957031 MB of memory in use. ENERGY: 52640 680.9573 2063.3930 1979.3520 122.4633 -206776.3661 18318.8233 118.3290 0.0000 34345.2727 -149147.7753 299.9458 -183493.0481 -149049.8078 298.6852 225.9562 261.2167 557444.0970 -1.4445 -1.3820 PRESSURE: 52680 160.902 -46.584 208.214 -67.4133 12.0826 43.9282 154.014 -26.7928 53.0981 GPRESSURE: 52680 171.256 -69.5131 196.305 -1.48136 48.5449 31.1385 195.8 -30.4978 106.647 PRESSAVG: 52680 26.5809 -7.04115 68.5069 -42.2022 101.714 85.06 29.3865 -32.8645 6.7466 GPRESSAVG: 52680 25.0251 4.62395 69.5698 -47.5545 100.535 83.9502 32.5795 -21.4614 8.66636 TIMING: 52680 CPU: 159.061, 0.00291253/step Wall: 159.061, 0.00291253/step, 0.361898 hours remaining, 204.957031 MB of memory in use. ENERGY: 52680 727.6412 2048.2569 1986.1639 116.8644 -206308.2071 17967.3580 113.1750 0.0000 34189.6101 -149159.1377 298.5864 -183348.7478 -149061.8912 298.4046 75.3609 108.8162 557851.5800 45.0140 44.7421 PRESSURE: 52720 24.8902 226.279 70.9197 147.708 -47.8218 10.5969 1.78698 -126.379 -143.802 GPRESSURE: 52720 53.292 124.856 114.096 251.139 -16.1404 -4.2769 36.5796 -173.937 -80.5123 PRESSAVG: 52720 97.4319 17.6119 91.5083 -30.7505 32.8797 14.0237 30.855 -94.3336 -94.709 GPRESSAVG: 52720 97.5794 13.6245 98.4838 -27.5273 37.5735 12.3245 27.4892 -92.8589 -99.2641 TIMING: 52720 CPU: 159.177, 0.00291861/step Wall: 159.177, 0.00291861/step, 0.362621 hours remaining, 204.957031 MB of memory in use. ENERGY: 52720 711.6802 2033.0209 1967.8991 125.2368 -206037.1297 17742.9919 108.5956 0.0000 34229.8153 -149117.8900 298.9375 -183347.7053 -149024.1659 297.8460 -55.5778 -14.4536 558402.6979 11.8675 11.9629 PRESSURE: 52760 58.3511 93.3919 23.3703 31.5739 -152.171 216.582 48.6296 113.21 102.656 GPRESSURE: 52760 80.8806 182.638 -14.042 -76.7926 -119.572 233.055 28.1266 72.3123 153.996 PRESSAVG: 52760 107.769 50.1463 -17.5278 -15.5539 -150.739 50.6158 -44.943 -56.3449 -6.57317 GPRESSAVG: 52760 105.349 50.6474 -31.2981 -18.9718 -155.114 52.3515 -29.0091 -59.9402 -1.26314 TIMING: 52760 CPU: 159.293, 0.00289521/step Wall: 159.293, 0.00289521/step, 0.359682 hours remaining, 204.957031 MB of memory in use. ENERGY: 52760 746.3452 2027.8644 1974.2425 115.9612 -205964.8073 17747.4453 106.7930 0.0000 34168.5039 -149077.6519 298.4020 -183246.1558 -148979.3459 298.9598 2.9453 38.4348 558082.1005 -16.5144 -17.0092 PRESSURE: 52800 -38.7813 105.519 -39.7278 87.791 36.4327 141.058 55.7382 65.8509 297.959 GPRESSURE: 52800 -47.5138 65.7751 -186.079 120.995 84.8111 185.424 119.399 -30.7068 352.951 PRESSAVG: 52800 -21.732 68.8291 -65.2946 13.4123 -99.1301 74.7173 0.661612 -25.3389 140.954 GPRESSAVG: 52800 -28.4184 60.9933 -73.1777 21.6516 -90.9052 71.2744 -10.2927 -23.8883 140.435 TIMING: 52800 CPU: 159.408, 0.00288004/step Wall: 159.408, 0.00288004/step, 0.357765 hours remaining, 204.957031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 52800 700.2417 2093.9816 1952.5356 115.4543 -206103.1795 17963.7650 111.9825 0.0000 34032.4081 -149132.8107 297.2135 -183165.2188 -149040.3426 298.0214 98.5369 130.0829 558073.8961 6.6972 7.0371 PRESSURE: 52840 21.0102 -21.6661 -196.035 -2.75226 151.087 -152.251 -87.6822 -101.999 151.623 GPRESSURE: 52840 91.8952 4.23337 -174.249 -120.69 171.804 -199.722 -26.515 -59.2018 163.84 PRESSAVG: 52840 -59.8789 6.98848 -238.637 19.726 -101.743 27.0799 -113.878 26.2069 153.851 GPRESSAVG: 52840 -57.3703 13.7837 -227.166 3.54938 -106.223 23.704 -108.255 30.9459 155.525 TIMING: 52840 CPU: 159.524, 0.00288959/step Wall: 159.524, 0.00288959/step, 0.358919 hours remaining, 204.957031 MB of memory in use. ENERGY: 52840 734.5482 2048.8192 1958.2364 99.5201 -206420.8632 18093.0760 115.1123 0.0000 34283.6594 -149087.8915 299.4077 -183371.5509 -148993.7793 299.1081 107.9067 142.5129 558299.6317 -2.5904 -2.6892 PRESSURE: 52880 -130.776 57.7817 -20.283 76.4709 -20.5597 -9.01013 52.407 74.0956 94.9547 GPRESSURE: 52880 -90.6816 10.0926 4.69393 114.015 18.8228 -31.5471 8.19595 61.3057 115.286 PRESSAVG: 52880 0.0958237 21.5736 -114.693 40.8656 41.963 -26.9421 -13.3496 34.5727 82.826 GPRESSAVG: 52880 -2.40753 15.602 -108.68 46.765 43.6595 -35.8966 -28.3731 31.9087 83.4433 TIMING: 52880 CPU: 159.64, 0.00289389/step Wall: 159.64, 0.00289389/step, 0.359422 hours remaining, 205.085938 MB of memory in use. ENERGY: 52880 744.9618 2055.0649 1982.8766 114.2891 -206775.1543 18071.1341 115.1793 0.0000 34520.8662 -149170.7823 301.4793 -183691.6485 -149077.1785 298.6020 -18.7935 14.4756 558242.0510 41.6283 41.5651 PRESSURE: 52920 153.856 84.8771 98.6345 73.1129 279.488 -68.1825 85.0496 -0.149904 -38.9704 GPRESSURE: 52920 193.112 18.5899 -1.41041 24.8837 294.936 -56.2358 -2.95056 19.9439 0.0228043 PRESSAVG: 52920 95.1809 100.477 -54.8609 111.47 36.7624 -53.3672 -21.7699 23.2147 -36.3757 GPRESSAVG: 52920 98.9819 106.19 -57.519 116.106 31.8758 -42.2275 -16.9288 28.8274 -35.6644 TIMING: 52920 CPU: 159.756, 0.00290613/step Wall: 159.756, 0.00290613/step, 0.360909 hours remaining, 205.085938 MB of memory in use. ENERGY: 52920 689.5753 2037.7356 1976.9014 107.2836 -206859.4533 18285.3654 117.4529 0.0000 34482.3368 -149162.8022 301.1428 -183645.1390 -149063.9047 299.7324 131.4578 162.6904 558066.9008 31.8559 31.7311 PRESSURE: 52960 -141.87 -27.7194 -76.1425 -64.931 -297.775 74.3407 -73.1461 69.787 -351.655 GPRESSURE: 52960 -138.339 -118.26 -15.8559 2.20814 -181.371 123.072 -138.202 19.2409 -360.488 PRESSAVG: 52960 30.9 51.85 30.8412 15.0559 18.3934 12.833 13.9827 37.1276 -41.1194 GPRESSAVG: 52960 30.9399 34.0695 24.3455 22.5972 16.11 5.58449 15.6251 37.9155 -39.5515 TIMING: 52960 CPU: 159.872, 0.00288918/step Wall: 159.872, 0.00288918/step, 0.358772 hours remaining, 205.085938 MB of memory in use. ENERGY: 52960 733.4174 2048.6375 1969.8280 118.4247 -206532.7004 17844.0036 116.8650 0.0000 34493.7575 -149207.7667 301.2426 -183701.5242 -149105.8088 299.1684 -263.7666 -226.7328 558876.0009 2.7246 2.4995 WRITING COORDINATES TO DCD FILE Equilibration.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: 53000 300.297 106.631 -93.8949 63.1188 158.337 154.185 -48.4423 112.914 -77.3072 GPRESSURE: 53000 351.725 112.191 -39.8507 9.29064 163.228 117.391 -119.108 177.246 -38.1494 PRESSAVG: 53000 75.8896 25.7705 3.05967 -22.7945 95.6402 -81.0311 28.7816 -103.919 -166.061 GPRESSAVG: 53000 71.3348 43.7183 9.93665 -34.0199 100.968 -75.7646 34.9107 -106.967 -167.147 TIMING: 53000 CPU: 160.236, 0.00912105/step Wall: 160.236, 0.00912106/step, 1.13253 hours remaining, 205.085938 MB of memory in use. ENERGY: 53000 728.0561 2066.2230 1973.9114 101.9135 -206298.2441 18001.5293 110.8043 0.0000 34135.1630 -149180.6435 298.1109 -183315.8065 -149088.1597 299.5391 127.1089 158.9345 557561.1886 1.8230 1.7185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 PRESSURE: 53040 25.6272 -32.2473 -32.1058 -33.6147 -22.4152 -133.453 -8.53346 -76.084 -196.62 GPRESSURE: 53040 30.5592 -24.634 -89.1431 -49.3489 39.9969 -187.255 29.2047 -83.9952 -171.524 PRESSAVG: 53040 3.66677 -45.5024 -14.7377 -66.6958 41.5979 -111.804 18.1589 -98.6569 -4.1024 GPRESSAVG: 53040 6.08233 -48.3549 -33.0036 -70.9439 42.1556 -108.918 20.3298 -102.874 -7.73374 TIMING: 53040 CPU: 160.445, 0.00522119/step Wall: 160.445, 0.00522118/step, 0.648239 hours remaining, 205.085938 MB of memory in use. ENERGY: 53040 698.9639 1986.2012 1974.7773 121.4476 -206052.8871 17760.2932 108.3132 0.0000 34156.8250 -149246.0656 298.3000 -183402.8906 -149150.1884 298.5471 -64.4695 -33.6560 558467.0771 13.7207 13.5014 PRESSURE: 53080 -63.5231 41.0235 45.945 110.133 -71.6098 -19.1017 66.5861 -18.2111 -236.941 GPRESSURE: 53080 15.9299 81.9234 67.4807 62.576 -123.388 -30.6221 64.2427 41.512 -170.364 PRESSAVG: 53080 2.07896 1.49239 -78.5006 46.9797 -106.29 -43.2152 -63.0883 -15.6516 -66.8257 GPRESSAVG: 53080 7.04606 4.78664 -70.08 47.8599 -109.169 -49.7464 -70.0989 -17.5698 -68.0786 TIMING: 53080 CPU: 160.562, 0.00291455/step Wall: 160.562, 0.00291455/step, 0.361825 hours remaining, 205.085938 MB of memory in use. ENERGY: 53080 759.0631 2062.0670 1972.7551 109.9768 -206109.3966 17862.5543 112.9755 0.0000 34006.8757 -149223.1290 296.9905 -183230.0047 -149125.6788 297.8016 -124.0246 -92.6075 558812.8799 -57.0122 -56.7338 PRESSURE: 53120 -426.244 -47.8598 -23.3755 33.1156 -430.679 268.629 -48.7348 220.85 -35.991 GPRESSURE: 53120 -370.372 -36.6935 38.6968 -75.7709 -402.817 199.745 -119.832 209.67 -26.2952 PRESSAVG: 53120 -38.1285 -7.11229 -3.01116 66.9354 -27.5652 -31.7403 0.991939 -58.1233 67.1817 GPRESSAVG: 53120 -30.5276 -15.046 -7.9607 66.5978 -33.0888 -21.9744 6.64894 -56.8237 65.2867 TIMING: 53120 CPU: 160.678, 0.00289749/step Wall: 160.678, 0.00289749/step, 0.359674 hours remaining, 205.085938 MB of memory in use. ENERGY: 53120 742.7144 2036.5529 1990.6497 109.0916 -205711.1075 17567.5747 113.0203 0.0000 33850.9988 -149300.5049 295.6292 -183151.5037 -149200.9419 297.9102 -297.6379 -266.4946 558935.5442 0.4960 0.5568 PRESSURE: 53160 177.49 -251.73 28.8774 -176.051 -202.032 100.81 -34.2857 19.8297 -277.854 GPRESSURE: 53160 217.864 -186.823 158.581 -179.319 -158.599 119.933 -80.6395 36.584 -258.935 PRESSAVG: 53160 -6.99278 -108.93 23.9612 -32.6876 2.32776 152.618 -29.7775 85.1993 -47.3609 GPRESSAVG: 53160 -13.647 -103.726 33.2109 -25.7231 5.54087 147.304 -34.4579 87.2914 -44.032 TIMING: 53160 CPU: 160.794, 0.00290266/step Wall: 160.794, 0.00290266/step, 0.360285 hours remaining, 205.085938 MB of memory in use. ENERGY: 53160 745.0745 2094.7809 1949.2548 116.1308 -206416.9933 17973.5560 118.0386 0.0000 34150.5019 -149269.6558 298.2448 -183420.1577 -149175.6075 298.2967 -100.7985 -66.5567 558254.3076 -17.3420 -17.3794 PRESSURE: 53200 -124.008 -79.3485 1.76866 -46.74 -61.5238 -86.4826 19.1035 -59.3166 -114.664 GPRESSURE: 53200 -63.6037 -58.2681 47.0814 -101.612 -81.9908 -81.8302 -31.1073 -60.8523 -56.3911 PRESSAVG: 53200 23.7061 -19.3319 105.34 36.2069 -64.0667 159.667 60.0573 124.156 -36.7977 GPRESSAVG: 53200 18.3199 -25.2119 110.033 28.2903 -62.172 165.646 53.2209 120.282 -33.4132 TIMING: 53200 CPU: 160.909, 0.00287605/step Wall: 160.909, 0.00287605/step, 0.356949 hours remaining, 205.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 53200 701.5389 2031.2031 1982.8257 113.9202 -205919.2726 17636.0020 111.6712 0.0000 34017.4216 -149324.6899 297.0826 -183342.1115 -149234.7268 299.1527 -100.0650 -67.3285 558848.4084 -25.7194 -25.7551 PRESSURE: 53240 -234.018 58.7918 -359.212 56.6007 -30.3018 -101.623 -203.403 -77.4605 -268.647 GPRESSURE: 53240 -212.477 110.224 -300.926 22.0217 12.6282 -85.8176 -257.88 -82.1768 -244.219 PRESSAVG: 53240 9.55923 -59.6189 -204.04 -55.7533 -67.7927 -82.3699 -98.0308 -43.7393 -22.4024 GPRESSAVG: 53240 9.89309 -53.5165 -214.282 -48.66 -68.537 -83.882 -94.4646 -45.2813 -23.1254 TIMING: 53240 CPU: 161.023, 0.00284462/step Wall: 161.023, 0.00284463/step, 0.353018 hours remaining, 205.085938 MB of memory in use. ENERGY: 53240 713.6891 2078.2157 1978.1627 109.7574 -206032.0640 17694.7580 115.2352 0.0000 34127.2728 -149214.9732 298.0420 -183342.2459 -149121.3925 298.0619 -177.6556 -148.0224 558386.5144 -26.8786 -27.2564 PRESSURE: 53280 -310.361 -6.96275 -119.176 -54.7577 -186.672 -44.9932 101.383 -10.109 -313.394 GPRESSURE: 53280 -253.741 -16.7202 -169.565 14.3945 -202.172 27.1048 155.569 -16.6584 -260.15 PRESSAVG: 53280 11.1531 47.9564 -243.626 21.8232 3.62381 -140.286 -40.043 -109.833 -3.67144 GPRESSAVG: 53280 11.3065 48.3828 -231.729 25.2795 -1.33761 -142.251 -36.3671 -110.076 0.00906989 TIMING: 53280 CPU: 161.138, 0.00287128/step Wall: 161.138, 0.00287128/step, 0.356294 hours remaining, 205.085938 MB of memory in use. ENERGY: 53280 725.2313 2099.0555 1989.5223 114.3383 -206013.3231 17333.8936 103.9567 0.0000 34464.8408 -149182.4846 300.9900 -183647.3254 -149090.7230 298.7872 -270.1423 -238.6879 558403.9088 3.7018 3.3260 PRESSURE: 53320 87.2617 -53.7305 -74.1349 -63.643 31.7454 97.8453 50.7649 126.275 150.94 GPRESSURE: 53320 73.426 41.6027 -113.673 -90.883 105.796 76.106 72.8864 139.811 184.514 PRESSAVG: 53320 -106.634 -9.65146 -224.465 -47.645 -52.4552 4.88298 -41.6355 42.7192 70.6733 GPRESSAVG: 53320 -104.408 -12.479 -233.774 -42.9195 -48.911 -0.712231 -40.5426 46.6999 64.2874 TIMING: 53320 CPU: 161.252, 0.00287026/step Wall: 161.252, 0.00287026/step, 0.356135 hours remaining, 205.085938 MB of memory in use. ENERGY: 53320 735.4330 2083.8086 1979.9177 107.0630 -206013.5074 17779.7452 108.8472 0.0000 34020.0127 -149198.6799 297.1052 -183218.6927 -149108.2919 298.4729 89.9825 121.2453 557822.4012 -29.4719 -29.6773 PRESSURE: 53360 -99.8911 91.7983 -53.8835 102.695 -3.42876 305.343 -51.3159 275.246 -103.029 GPRESSURE: 53360 -96.4734 -28.6329 -8.79686 138.026 -20.529 277.508 -31.3567 309.286 29.817 PRESSAVG: 53360 -22.1614 -18.9665 -31.7219 -18.9677 52.0112 101.085 15.8563 99.3748 54.0222 GPRESSAVG: 53360 -24.2019 -26.4193 -32.0429 -24.2589 51.9443 103.98 20.4769 104.797 56.1871 TIMING: 53360 CPU: 161.367, 0.00287377/step Wall: 161.367, 0.00287377/step, 0.356539 hours remaining, 205.085938 MB of memory in use. ENERGY: 53360 735.6522 2067.8073 1981.2150 114.9319 -206014.7040 17743.4536 116.7563 0.0000 34044.9381 -149209.9498 297.3229 -183254.8878 -149114.0162 298.3410 -68.7831 -29.0618 556328.4873 27.9573 27.9765 PRESSURE: 53400 -4.37816 -149.977 -9.91411 -118.922 183.624 181.787 -93.6431 134.662 110.658 GPRESSURE: 53400 26.2643 -204.381 10.532 -22.0562 172.188 174.645 -81.4124 100.865 193.033 PRESSAVG: 53400 -161.163 -85.3229 48.7378 -56.0263 162.358 129.059 -1.92706 71.0188 16.0387 GPRESSAVG: 53400 -160.989 -65.3362 55.7233 -58.5464 162.845 138.065 1.00014 61.2609 16.8396 TIMING: 53400 CPU: 161.482, 0.00285788/step Wall: 161.482, 0.00285788/step, 0.354536 hours remaining, 205.085938 MB of memory in use. ENERGY: 53400 713.3476 2060.7763 1972.3949 116.9431 -206232.1020 17971.5638 113.4219 0.0000 34137.4381 -149146.2163 298.1307 -183283.6544 -149046.7703 298.1561 96.6347 130.4949 555659.5418 5.7444 6.2317 PRESSURE: 53440 57.5605 -61.9768 64.8445 -95.2647 -82.9243 105.562 -56.8302 173.145 -115.319 GPRESSURE: 53440 85.2628 -73.9335 -20.0081 -163.947 -65.8931 119.814 -46.5806 192.583 -60.4428 PRESSAVG: 53440 34.9771 -46.8175 40.8282 -52.1602 51.501 112.601 -77.58 143.684 -145.37 GPRESSAVG: 53440 36.82 -56.3736 34.0363 -49.4099 53.5984 106.676 -85.51 146.382 -148.46 TIMING: 53440 CPU: 161.596, 0.00287045/step Wall: 161.596, 0.00287045/step, 0.356063 hours remaining, 205.085938 MB of memory in use. ENERGY: 53440 738.4943 2075.3380 1961.8006 109.7083 -206094.0788 17727.7610 115.2101 0.0000 34246.1243 -149119.6422 299.0799 -183365.7665 -149025.1736 298.2887 -46.8942 -13.6910 555456.6253 -19.6306 -19.3473 PRESSURE: 53480 -189.108 -86.6796 -166.933 -113.098 116.71 -61.8206 -258.052 -5.10177 -59.9049 GPRESSURE: 53480 -115.776 -35.486 -104.382 -163.671 125.364 -89.3069 -274.024 -60.667 -47.7178 PRESSAVG: 53480 -83.043 -49.5395 -9.42904 -82.0798 103.768 36.7233 -102.514 103.091 0.109501 GPRESSAVG: 53480 -81.729 -47.7278 7.95384 -87.2827 101.141 31.0583 -111.915 106.971 1.29449 TIMING: 53480 CPU: 161.711, 0.00286193/step Wall: 161.711, 0.00286193/step, 0.354975 hours remaining, 205.085938 MB of memory in use. ENERGY: 53480 723.9197 2037.4601 1994.9554 125.5530 -206206.6590 17917.1996 113.8698 0.0000 34206.8059 -149086.8955 298.7365 -183293.7014 -148985.0642 298.9546 -44.1009 -12.7100 555438.6470 6.9449 6.9021 PRESSURE: 53520 -45.2344 -65.0504 94.2507 -18.3594 -111.283 -61.7796 73.7496 40.4004 -211.964 GPRESSURE: 53520 -22.34 -111.71 35.9697 -46.2766 -90.5168 -40.6723 108.577 4.13334 -147.829 PRESSAVG: 53520 53.6658 -20.3487 -71.5031 -8.91636 107.576 -62.0091 -126.625 5.87474 -146.975 GPRESSAVG: 53520 56.5366 -25.6542 -90.5269 -1.87042 101.307 -47.8366 -121.871 -4.02694 -144.757 TIMING: 53520 CPU: 161.828, 0.00292298/step Wall: 161.828, 0.00292298/step, 0.362515 hours remaining, 205.085938 MB of memory in use. ENERGY: 53520 718.0739 2085.8503 1981.3987 111.2069 -205977.9142 17696.5463 114.9678 0.0000 34212.6500 -149057.2203 298.7876 -183269.8703 -148968.7482 299.5066 -122.8272 -86.8952 555410.3135 4.7556 4.3623 PRESSURE: 53560 10.696 49.5022 -121.441 83.1976 -41.682 -220.308 -146.134 -100.04 -119.871 GPRESSURE: 53560 99.3879 105.432 -99.1215 -17.8017 -17.1363 -147.783 -178.588 -147.257 -127.733 PRESSAVG: 53560 135.173 0.841258 -137.042 46.9499 31.2358 -156.808 -145.17 -41.0307 -141.179 GPRESSAVG: 53560 130.013 -3.52651 -119.244 48.9793 43.198 -161.434 -144.185 -34.9066 -147.518 TIMING: 53560 CPU: 161.944, 0.00289704/step Wall: 161.944, 0.00289704/step, 0.359265 hours remaining, 205.085938 MB of memory in use. ENERGY: 53560 769.6898 2084.4294 1954.6664 118.4022 -206327.8955 17839.9246 108.1993 0.0000 34392.3505 -149060.2333 300.3570 -183452.5838 -148964.0160 299.7853 -50.2855 -15.1604 555062.5206 8.4099 8.5642 PRESSURE: 53600 -166.42 -51.5589 -276.77 -87.4864 -285.525 -16.3825 -285.046 84.0494 52.2126 GPRESSURE: 53600 -90.1058 -73.4507 -262.419 -122.838 -250.445 -18.4243 -355.926 96.596 45.2954 PRESSAVG: 53600 175.334 -12.279 -102.388 -7.14424 -267.596 -72.41 -144.206 36.675 121.173 GPRESSAVG: 53600 178.732 -3.99019 -111.903 -21.0167 -272.126 -86.2828 -139.255 47.3866 123.056 TIMING: 53600 CPU: 162.059, 0.00289014/step Wall: 162.059, 0.00289014/step, 0.358378 hours remaining, 205.320312 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: 53600 719.2975 2071.1933 1950.4386 115.1658 -205912.2312 17555.1415 117.0115 0.0000 34308.0635 -149075.9195 299.6209 -183383.9830 -148981.0418 299.3260 -133.2443 -98.4186 556761.3668 9.6370 9.8875 PRESSURE: 53640 133.042 -95.6669 -85.8689 -207.756 -235.157 54.7184 3.79938 171.498 -51.0216 GPRESSURE: 53640 157.387 24.768 -58.5023 -151.453 -186.769 64.9008 22.6798 146.337 -27.5417 PRESSAVG: 53640 63.2178 69.6439 -138.174 -13.0338 -143.208 23.7199 -84.6256 142.181 21.6604 GPRESSAVG: 53640 61.8226 78.6645 -143.897 -6.3888 -143.055 34.5763 -80.4086 130.973 22.635 TIMING: 53640 CPU: 162.175, 0.00290339/step Wall: 162.175, 0.00290339/step, 0.359988 hours remaining, 205.320312 MB of memory in use. ENERGY: 53640 729.5411 2088.5908 1968.1637 112.5838 -206088.0860 17733.0158 109.5098 0.0000 34251.8111 -149094.8699 299.1296 -183346.6810 -148995.4865 299.6090 -51.0457 -18.9745 556713.3501 -19.4432 -19.5323 PRESSURE: 53680 -19.2312 152.769 82.4343 -33.094 -81.1964 -119.892 148.477 -29.4124 193.784 GPRESSURE: 53680 12.0721 54.0761 86.6465 28.1042 -43.4494 -148.736 81.0275 -102.414 215.757 PRESSAVG: 53680 -13.3486 32.2076 -196.68 -112.52 -159.154 -15.1068 -103.744 90.5649 113.999 GPRESSAVG: 53680 -20.8803 14.8829 -197.688 -114.789 -150.837 -9.61886 -105.167 78.892 113.025 TIMING: 53680 CPU: 162.291, 0.00288831/step Wall: 162.291, 0.00288831/step, 0.358086 hours remaining, 205.320312 MB of memory in use. ENERGY: 53680 773.9371 2088.5445 2003.6891 113.2196 -206012.5653 17727.8638 114.5696 0.0000 34187.7260 -149003.0156 298.5699 -183190.7416 -148917.9537 299.0560 31.1189 61.4600 557119.7998 -19.5012 -19.5643 PRESSURE: 53720 150.274 99.9289 121.944 -72.1841 168.904 -172.32 159.879 -116.5 -10.6289 GPRESSURE: 53720 169.08 98.368 82.1913 -92.4985 192.744 -151.52 142.582 -75.3533 53.4396 PRESSAVG: 53720 79.9775 145.29 -1.13614 -45.4261 1.33577 -116.425 54.2571 -50.6375 41.5512 GPRESSAVG: 53720 97.9086 152.019 5.95873 -45.5706 -15.6718 -127.472 40.9717 -41.0333 41.9232 TIMING: 53720 CPU: 162.407, 0.00288896/step Wall: 162.407, 0.00288896/step, 0.358134 hours remaining, 205.320312 MB of memory in use. ENERGY: 53720 735.3349 2070.5638 1951.8878 111.7063 -206282.5102 18010.7606 118.3403 0.0000 34374.1047 -148909.8118 300.1976 -183283.9165 -148817.2800 300.0946 102.8498 138.4211 557466.8807 40.9548 41.3867 PRESSURE: 53760 -180.334 171.264 -148.88 96.9273 -114.687 -48.8422 -65.9787 8.29978 144.385 GPRESSURE: 53760 -122.877 45.0293 -230.328 240.711 -79.4441 5.61955 -30.534 -79.8479 146.882 PRESSAVG: 53760 -74.4462 119.27 -128.377 -7.09869 -8.57736 26.2517 -70.6825 77.3745 83.8971 GPRESSAVG: 53760 -85.9749 120.004 -134.967 -1.1802 2.49342 28.9571 -56.4731 80.7858 85.3696 TIMING: 53760 CPU: 162.522, 0.00289733/step Wall: 162.522, 0.00289733/step, 0.35914 hours remaining, 205.320312 MB of memory in use. ENERGY: 53760 732.8262 2045.8385 1975.4068 114.3831 -205942.3550 17765.7489 121.5698 0.0000 34298.7045 -148887.8771 299.5391 -183186.5816 -148793.4249 300.3842 -50.2121 -18.4800 557484.8640 0.2912 0.6294 PRESSURE: 53800 -164.968 -43.5393 106.393 -42.0422 11.7392 -65.116 128.656 -20.3789 -274.319 GPRESSURE: 53800 -109.094 -24.7783 172.5 43.3128 44.4589 -31.5697 93.7023 82.2321 -254.496 PRESSAVG: 53800 28.644 0.0504474 8.18009 -41.2867 -72.9096 -103.132 67.0569 -40.8086 -14.513 GPRESSAVG: 53800 29.6152 5.25452 8.4783 -43.554 -75.202 -95.6062 74.3036 -45.1718 -13.0414 TIMING: 53800 CPU: 162.638, 0.00288462/step Wall: 162.638, 0.00288462/step, 0.357533 hours remaining, 205.320312 MB of memory in use. ENERGY: 53800 779.3045 2057.3076 1967.1125 107.9577 -206055.1428 17762.2861 112.6054 0.0000 34337.1538 -148931.4154 299.8749 -183268.5692 -148835.0042 299.4516 -142.5158 -106.3768 557660.9433 -19.5928 -19.5427 PRESSURE: 53840 158.727 34.9195 -311.544 91.6212 -93.6681 -73.9532 -355.036 -80.6954 -355.382 GPRESSURE: 53840 193.579 57.3412 -323.181 69.6751 -104.83 -134.756 -294.757 -54.8119 -271.278 PRESSAVG: 53840 25.7814 60.0701 -112.185 103.971 44.8835 -28.4349 -127.56 -18.1394 -43.6747 GPRESSAVG: 53840 27.1967 53.0876 -114.395 106.193 42.0142 -33.4852 -131.905 -16.5032 -42.2321 TIMING: 53840 CPU: 162.755, 0.00291878/step Wall: 162.755, 0.00291877/step, 0.361733 hours remaining, 205.320312 MB of memory in use. ENERGY: 53840 740.8368 2043.4620 1987.4529 109.7301 -205935.4984 17745.2873 109.8608 0.0000 34318.2264 -148880.6421 299.7096 -183198.8685 -148778.2365 299.8942 -96.7742 -60.8432 557463.3738 8.9967 8.9929 PRESSURE: 53880 -273.497 -28.8111 58.9329 27.557 261.131 145.876 -39.0031 129.457 161.455 GPRESSURE: 53880 -207.405 -75.5374 19.8117 131.401 266.809 91.5118 -90.0163 174.842 202.807 PRESSAVG: 53880 4.26448 -46.7658 -50.7411 10.1962 -88.269 78.5935 -125.566 70.2725 -3.5114 GPRESSAVG: 53880 0.676389 -35.7809 -48.0801 -3.1282 -87.4431 75.9047 -130.047 72.3739 -2.12318 TIMING: 53880 CPU: 162.871, 0.00291462/step Wall: 162.871, 0.00291462/step, 0.361186 hours remaining, 205.320312 MB of memory in use. ENERGY: 53880 726.9325 2078.7025 1988.0777 112.3698 -206257.0814 17910.4554 112.4520 0.0000 34488.8088 -148839.2828 301.1993 -183328.0916 -148738.8766 300.0053 49.6964 87.4038 556915.9332 -29.1720 -29.6300 PRESSURE: 53920 242.358 -145.689 -97.8943 -121.321 166.398 24.7018 -61.2642 -85.5972 49.3845 GPRESSURE: 53920 276.382 -115.981 -97.4881 -37.5335 218.65 -7.93626 -60.6058 -90.3213 74.4134 PRESSAVG: 53920 61.8918 -54.9107 107.516 -20.4177 49.8065 80.205 79.7287 12.6118 17.3337 GPRESSAVG: 53920 66.545 -58.401 117.889 -15.1077 48.9788 79.2894 63.6621 12.7677 13.4793 TIMING: 53920 CPU: 162.988, 0.0029111/step Wall: 162.988, 0.0029111/step, 0.360718 hours remaining, 205.320312 MB of memory in use. ENERGY: 53920 745.3813 2010.1163 1991.5320 112.5315 -206365.8597 18066.6872 103.0433 0.0000 34538.6979 -148797.8701 301.6350 -183336.5681 -148695.1979 300.8819 152.7136 189.8152 556636.3382 43.0106 43.0011 PRESSURE: 53960 -162.884 -76.734 -62.6715 -80.8697 -289.876 185.19 56.1915 59.4904 -164.64 GPRESSURE: 53960 -98.4627 -73.4069 -89.406 -74.2399 -268.069 214.693 125.075 80.6223 -146.958 PRESSAVG: 53960 96.9328 20.9839 -55.5549 31.6366 -40.3019 67.3018 31.3014 -53.0098 13.3918 GPRESSAVG: 53960 97.2576 16.1185 -63.7438 38.4616 -41.7035 73.1104 37.9019 -62.3468 14.4453 TIMING: 53960 CPU: 163.104, 0.0029119/step Wall: 163.104, 0.0029119/step, 0.360784 hours remaining, 205.320312 MB of memory in use. ENERGY: 53960 745.9240 2061.9450 1979.5426 105.7446 -205589.9213 17488.0595 107.6874 0.0000 34241.7702 -148859.2479 299.0419 -183101.0182 -148756.1371 299.7980 -205.7999 -171.1635 557419.3792 23.3409 23.3331 PRESSURE: 54000 113.408 132.115 -43.47 141.65 -113.235 -93.8757 85.1734 -161.417 -148.831 GPRESSURE: 54000 126.471 202.586 -83.7125 168.024 -55.01 -127.775 109.471 -129.853 -124.342 PRESSAVG: 54000 -18.4305 -21.2317 -31.9109 -14.8244 63.7066 72.6315 93.9148 -34.8477 -90.1045 GPRESSAVG: 54000 -22.7895 -23.809 -35.0631 -21.3773 65.5107 72.2175 103.968 -27.9113 -87.6715 TIMING: 54000 CPU: 163.222, 0.00295762/step Wall: 163.222, 0.00295762/step, 0.366416 hours remaining, 205.320312 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: 54000 758.5175 2052.7520 1951.9011 119.9529 -206181.0736 17910.3265 103.6820 0.0000 34412.9369 -148871.0048 300.5367 -183283.9416 -148771.3489 299.4404 -49.5526 -17.6270 556980.5968 -14.9428 -14.9834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 54040 -31.689 63.7637 142.211 70.1465 194.972 4.98188 205.576 50.5941 -36.4374 GPRESSURE: 54040 -25.3389 15.6405 153.832 58.0076 156.321 -3.13553 164.662 75.2153 78.5166 PRESSAVG: 54040 106.838 48.8487 68.8692 70.9091 -67.348 6.50187 159.065 -1.78534 0.469936 GPRESSAVG: 54040 106.194 42.0666 66.5866 77.5993 -62.3396 5.08011 157.267 -3.63804 -2.76717 TIMING: 54040 CPU: 163.53, 0.00768309/step Wall: 163.53, 0.00768308/step, 0.951763 hours remaining, 205.320312 MB of memory in use. ENERGY: 54040 766.0373 2074.9673 1976.8519 107.4408 -206193.1741 17885.6759 114.0002 0.0000 34411.8959 -148856.3048 300.5276 -183268.2007 -148761.8360 299.2826 42.2817 69.8331 557982.0498 13.3200 13.6958 PRESSURE: 54080 -59.1621 -76.4059 -64.3513 -97.7059 165.1 -230.491 -1.09428 -72.5548 133.797 GPRESSURE: 54080 10.6552 -83.206 -140.793 -90.6321 244.594 -295.198 12.6321 4.153 86.6161 PRESSAVG: 54080 -4.04606 -48.2196 -55.2933 -67.0594 20.0027 -17.4664 -1.7606 88.5534 105.729 GPRESSAVG: 54080 1.9235 -38.7127 -46.8173 -74.0995 10.1215 -24.0653 -7.33821 94.7366 111.888 TIMING: 54080 CPU: 163.646, 0.00291154/step Wall: 163.646, 0.00291154/step, 0.360643 hours remaining, 205.320312 MB of memory in use. ENERGY: 54080 743.0149 2097.3050 1995.6912 115.0708 -206295.6041 17958.8121 111.9065 0.0000 34372.1177 -148901.6859 300.1803 -183273.8036 -148802.0650 300.8480 79.9115 113.9551 557197.2947 40.5618 41.3109 PRESSURE: 54120 -269.93 238.078 10.6972 209.561 -29.3367 -167.21 93.3316 -81.7447 -278.363 GPRESSURE: 54120 -263.776 260.628 -48.8852 224.611 13.2298 -153.268 174.204 -91.6582 -232.904 PRESSAVG: 54120 -67.7408 26.8535 11.8664 9.6933 -17.8098 -141.428 98.6464 -9.66667 55.1012 GPRESSAVG: 54120 -68.4558 27.8471 20.2618 6.09958 -8.43071 -137.645 97.6166 -17.1216 47.2225 TIMING: 54120 CPU: 163.763, 0.00290996/step Wall: 163.763, 0.00290996/step, 0.360414 hours remaining, 205.320312 MB of memory in use. ENERGY: 54120 766.2584 2051.1727 1950.5346 124.0773 -205711.3164 17358.7998 103.6938 0.0000 34419.9792 -148936.8007 300.5982 -183356.7798 -148840.1907 299.1776 -192.5435 -161.1501 557654.3591 -10.1498 -9.8880 PRESSURE: 54160 22.6279 -71.6937 185.537 -63.6719 -58.8543 -62.6614 124.879 7.79907 101.269 GPRESSURE: 54160 57.4302 -89.1945 220.743 -101.282 6.00301 -81.5265 131.776 -47.6081 94.6385 PRESSAVG: 54160 -8.46816 -11.5109 70.8142 -21.1113 -63.2714 -104.881 84.5945 -21.9671 38.5436 GPRESSAVG: 54160 -10.2433 -3.27624 69.9163 -25.4195 -65.2909 -105.076 83.3621 -23.21 44.1176 TIMING: 54160 CPU: 163.879, 0.00291775/step Wall: 163.879, 0.00291775/step, 0.361347 hours remaining, 205.320312 MB of memory in use. ENERGY: 54160 708.9093 2076.7625 1971.0047 105.3454 -205874.6124 17762.5530 106.5970 0.0000 34167.5553 -148975.8852 298.3938 -183143.4404 -148874.2507 298.8872 21.6808 52.6905 556756.5542 -11.0653 -10.4722 PRESSURE: 54200 -107.244 -16.6645 196.06 -0.193653 4.54312 -181.218 50.7364 -132.014 -146.659 GPRESSURE: 54200 -63.5279 -93.615 211.788 -0.237762 61.3732 -66.6561 29.4904 -132.72 -158.252 PRESSAVG: 54200 -11.9265 -28.9906 142.645 -28.1362 131.001 -162.413 24.1917 -96.4466 -13.7633 GPRESSAVG: 54200 -5.38537 -38.1195 130.349 -16.3708 133.662 -163.783 30.9465 -86.1308 -23.6471 TIMING: 54200 CPU: 163.997, 0.00294271/step Wall: 163.997, 0.00294271/step, 0.364405 hours remaining, 205.320312 MB of memory in use. ENERGY: 54200 746.0221 2074.9962 1976.4740 110.9689 -206333.0698 17814.2867 107.9668 0.0000 34430.3877 -149071.9675 300.6891 -183502.3552 -148972.2589 298.5805 -83.1198 -53.4689 556858.2773 35.1036 34.8765 PRESSURE: 54240 226.623 -3.06863 166.991 29.1924 -81.1172 -6.49777 68.0864 -111.828 -80.6355 GPRESSURE: 54240 258.293 97.2281 170.975 -20.1761 -29.1344 32.0013 35.562 -155.468 -60.1584 PRESSAVG: 54240 6.97714 -24.1889 157.828 3.98303 -85.8241 -56.6372 28.0525 -86.0816 -29.4493 GPRESSAVG: 54240 -0.0121105 -22.9249 165.948 5.05328 -86.9346 -46.2643 28.9374 -94.5311 -20.6371 TIMING: 54240 CPU: 164.114, 0.00291789/step Wall: 164.114, 0.00291789/step, 0.361299 hours remaining, 205.320312 MB of memory in use. ENERGY: 54240 728.4499 2092.1230 1981.4609 117.0284 -206260.3172 17817.5491 109.5266 0.0000 34268.4049 -149145.7743 299.2745 -183414.1793 -149044.5689 298.8964 21.6233 56.3335 556287.9717 -36.0988 -35.8613 PRESSURE: 54280 -157.28 -66.6977 9.05676 -23.421 28.0003 54.2086 68.0779 -164.406 160.219 GPRESSURE: 54280 -120.981 -87.7704 96.5571 -58.2864 73.7035 60.3803 69.183 -219.785 174.211 PRESSAVG: 54280 -10.599 -70.3385 -6.21701 -31.628 43.1203 -72.2278 -19.4095 -239.541 -49.9146 GPRESSAVG: 54280 -9.29005 -59.057 -8.65209 -45.2618 42.9352 -79.167 -20.8921 -230.501 -52.7265 TIMING: 54280 CPU: 164.23, 0.00291511/step Wall: 164.23, 0.00291512/step, 0.360924 hours remaining, 205.320312 MB of memory in use. ENERGY: 54280 756.7031 2108.3788 1982.3951 135.2320 -206534.8328 17970.0570 108.6570 0.0000 34250.2196 -149223.1902 299.1157 -183473.4098 -149131.5806 299.0628 10.3131 42.3111 555756.3747 -5.7978 -6.3605 PRESSURE: 54320 -54.8165 -53.1424 -113.106 38.1945 20.3081 179.521 -47.0541 -106.553 264.267 GPRESSURE: 54320 -8.77547 -1.01581 -75.6552 73.5349 69.9543 140.855 -99.5026 -46.543 263.344 PRESSAVG: 54320 -133.61 -77.1573 -96.7049 -2.86161 -69.6314 132 -18.9388 -124.177 192.176 GPRESSAVG: 54320 -129.991 -95.4904 -99.5069 4.83819 -71.8676 135.937 -18.4464 -131.036 189.834 TIMING: 54320 CPU: 164.346, 0.00288187/step Wall: 164.346, 0.00288187/step, 0.356775 hours remaining, 205.320312 MB of memory in use. ENERGY: 54320 725.4103 2068.3635 1974.5277 111.6086 -206407.4224 17899.3879 115.1427 0.0000 34291.8892 -149221.0925 299.4796 -183512.9817 -149119.6301 298.5602 76.5862 108.1742 555304.0147 -3.6886 -4.0080 PRESSURE: 54360 67.6836 2.82145 -94.6553 104.387 -72.0094 224.018 -95.4209 -42.3982 350.508 GPRESSURE: 54360 69.6648 -21.9019 -24.0169 145.097 -9.63831 155.131 -101.335 18.0808 392.05 PRESSAVG: 54360 -77.7004 -60.0812 -48.0189 32.8826 -44.2946 180.533 -25.246 -109.088 92.1625 GPRESSAVG: 54360 -88.6687 -48.4243 -53.5603 36.1751 -36.2454 169.74 -19.2767 -105.806 96.4261 TIMING: 54360 CPU: 164.464, 0.00294795/step Wall: 164.464, 0.00294795/step, 0.364924 hours remaining, 205.320312 MB of memory in use. ENERGY: 54360 758.7402 2094.7312 1998.4096 112.1851 -206587.9575 18027.4315 124.3099 0.0000 34256.6416 -149215.5083 299.1718 -183472.1500 -149115.6806 299.1431 115.3941 150.6922 555344.8151 -9.9442 -9.4960 PRESSURE: 54400 152.137 97.6629 -45.5747 147.817 57.9219 82.7818 -99.2545 -90.0011 2.84331 GPRESSURE: 54400 176.798 164.164 44.0291 123.291 114.341 4.13751 -98.4329 -25.5218 23.6098 PRESSAVG: 54400 -44.3583 -71.6743 16.8987 20.8105 62.6079 154.803 -19.7345 -75.946 -27.261 GPRESSAVG: 54400 -39.1101 -76.5019 21.7584 21.9522 57.0277 162.763 -29.2038 -77.4006 -27.0539 TIMING: 54400 CPU: 164.58, 0.0029204/step Wall: 164.58, 0.0029204/step, 0.361481 hours remaining, 205.320312 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: 54400 729.2219 2049.5971 1964.2860 118.7883 -206375.0037 17895.6760 136.1684 0.0000 34188.8210 -149292.4450 298.5795 -183481.2660 -149198.1016 298.6276 70.9675 104.9164 555018.8141 -3.0038 -3.0454 PRESSURE: 54440 19.2169 14.2467 7.61894 15.3258 -107.809 252.594 -71.1654 82.8099 103.913 GPRESSURE: 54440 107.329 72.2089 -5.8609 6.95999 -67.9609 377.44 -84.6962 45.3996 86.5955 PRESSAVG: 54440 33.6562 -22.3462 -26.4794 -4.23549 2.51172 161.929 -97.4482 10.7275 -71.647 GPRESSAVG: 54440 34.2294 -21.5753 -25.7382 -10.1479 -0.0596579 151.058 -98.861 10.5698 -69.847 TIMING: 54440 CPU: 164.697, 0.00291271/step Wall: 164.697, 0.0029127/step, 0.360496 hours remaining, 205.320312 MB of memory in use. ENERGY: 54440 753.8307 2084.3828 1978.4951 105.9474 -206550.5176 18001.2619 121.2363 0.0000 34208.0658 -149297.2976 298.7475 -183505.3634 -149203.2700 298.9209 5.1071 41.9880 554712.7614 -11.8264 -11.8924 PRESSURE: 54480 112.865 -30.6342 -73.7618 0.112767 -341.247 55.1857 -211.305 -70.6811 -108.371 GPRESSURE: 54480 114.516 -37.633 -114.232 46.4455 -248.949 43.1677 -121.457 -100.117 -94.9472 PRESSAVG: 54480 6.75862 -15.3885 49.9771 -7.94162 -144.802 215.421 -61.6139 66.2637 107.725 GPRESSAVG: 54480 7.61922 -7.46049 56.6788 -2.63655 -136.887 220.025 -66.6933 69.2914 99.2756 TIMING: 54480 CPU: 164.813, 0.00289771/step Wall: 164.813, 0.00289771/step, 0.358608 hours remaining, 205.320312 MB of memory in use. ENERGY: 54480 739.9312 2032.8839 1969.5659 111.7895 -206325.9206 17618.6900 117.2677 0.0000 34477.0960 -149258.6963 301.0971 -183735.7924 -149153.7062 299.1189 -112.2508 -76.4599 555735.1154 -10.1062 -9.9973 PRESSURE: 54520 95.3144 -147.724 12.7788 -43.8314 -127.412 234.475 -74.3675 252.677 314.281 GPRESSURE: 54520 82.5478 -182.38 -25.5917 -23.6182 -99.9077 232.662 -39.4507 232.411 394.124 PRESSAVG: 54520 119.436 -60.9181 24.2767 14.0215 -47.3693 51.1326 -98.7891 -2.2388 -64.5779 GPRESSAVG: 54520 117.459 -69.1718 21.3896 13.3868 -53.3075 46.6227 -82.4531 -4.46419 -58.8233 TIMING: 54520 CPU: 164.929, 0.00289508/step Wall: 164.929, 0.00289507/step, 0.358249 hours remaining, 205.320312 MB of memory in use. ENERGY: 54520 752.7048 2033.4535 1982.5518 101.8588 -206377.9957 17797.8693 113.2129 0.0000 34295.9785 -149300.3661 299.5153 -183596.3446 -149212.5295 299.7812 94.0611 125.5880 554337.4925 2.4963 1.7760 PRESSURE: 54560 -120.484 22.195 -128.265 78.3044 82.2566 -113.399 -146.018 -23.8819 -52.6921 GPRESSURE: 54560 -100.558 3.36937 -118.504 186.425 134.41 -42.5333 -137.456 -5.37254 -37.0992 PRESSAVG: 54560 -46.658 -111.478 -80.4766 -29.4448 -9.18515 -21.5022 -121.068 26.3486 128.238 GPRESSAVG: 54560 -43.7435 -115.145 -79.4498 -30.9778 -11.5834 -5.96846 -133.225 18.142 128.417 TIMING: 54560 CPU: 165.044, 0.0028898/step Wall: 165.044, 0.0028898/step, 0.357564 hours remaining, 205.320312 MB of memory in use. ENERGY: 54560 691.2304 2055.1048 1978.5975 102.9437 -206193.0034 17654.8716 116.8265 0.0000 34251.1277 -149342.3013 299.1236 -183593.4290 -149243.2109 298.4695 -30.3066 -1.0826 554486.1270 24.1316 24.3633 PRESSURE: 54600 123.419 14.0387 211.077 52.4066 77.1196 29.0145 220.926 151.112 -87.203 GPRESSURE: 54600 173.907 -54.2777 185.284 114.311 95.783 -26.787 259.194 199.32 -52.1214 PRESSAVG: 54600 77.7297 -26.1618 85.8298 15.1597 44.0838 -8.43739 70.8217 119.989 -104 GPRESSAVG: 54600 74.9674 -30.1532 91.3246 17.71 43.3002 -17.2923 73.7827 126.753 -101.3 TIMING: 54600 CPU: 165.161, 0.00291915/step Wall: 165.161, 0.00291916/step, 0.361164 hours remaining, 205.320312 MB of memory in use. ENERGY: 54600 713.6387 2024.9803 1990.6386 123.7026 -206230.3324 17785.9197 109.1189 0.0000 34185.2760 -149297.0576 298.5485 -183482.3336 -149200.3060 298.1038 37.7785 72.5230 555609.3634 5.9377 5.6558 PRESSURE: 54640 -104.715 -84.3885 -85.331 -83.8896 37.8292 34.5935 -72.4877 129.351 -151.978 GPRESSURE: 54640 -32.508 -13.9594 -100.647 -74.1519 47.537 71.9084 -133.681 81.7972 -130.559 PRESSAVG: 54640 109.499 -35.3532 16.0957 -14.0319 -26.533 -34.857 13.9332 78.9026 -86.2758 GPRESSAVG: 54640 108.377 -23.0487 13.6377 -18.1709 -25.4308 -29.7378 11.2158 74.6755 -85.6489 TIMING: 54640 CPU: 165.277, 0.00290122/step Wall: 165.277, 0.00290122/step, 0.358913 hours remaining, 205.320312 MB of memory in use. ENERGY: 54640 761.8566 2093.0463 1959.3594 105.9807 -206233.9183 17688.8075 107.7497 0.0000 34206.8704 -149310.2479 298.7371 -183517.1183 -149220.2197 298.4372 -72.9547 -38.5100 555573.0723 -1.1033 -0.9008 PRESSURE: 54680 225.572 182.827 -38.8866 192.908 -69.9839 8.10297 -64.3576 12.2936 -251.872 GPRESSURE: 54680 230.809 116.53 -49.8076 232.911 -16.989 -62.8276 -61.7028 54.1666 -212.194 PRESSAVG: 54680 72.3814 87.036 -53.0518 80.4156 111.677 95.8897 -36.9562 143.229 -106.225 GPRESSAVG: 54680 71.2874 82.2423 -57.5026 77.9274 113.257 88.0829 -30.2204 156.518 -107.639 TIMING: 54680 CPU: 165.393, 0.00290734/step Wall: 165.393, 0.00290734/step, 0.359638 hours remaining, 205.320312 MB of memory in use. ENERGY: 54680 716.9638 2036.1437 1999.4130 122.6760 -206079.8578 17690.7519 114.8647 0.0000 34031.4425 -149367.6022 297.2051 -183399.0448 -149268.1877 298.0746 -32.0949 0.5421 555856.6801 25.9445 25.6349 PRESSURE: 54720 -8.93372 25.5209 -44.6333 74.9913 60.0002 1.82648 -83.1817 -46.0422 -421.235 GPRESSURE: 54720 12.9166 62.6935 -67.3852 66.8875 64.4395 75.16 -126.95 -24.163 -344.806 PRESSAVG: 54720 73.7744 -3.13291 -67.9681 28.6342 48.0333 21.9451 -107.495 12.4428 -105.931 GPRESSAVG: 54720 74.3411 -7.31612 -60.3615 33.274 46.4706 41.114 -116.873 -1.65562 -103.588 TIMING: 54720 CPU: 165.51, 0.00291471/step Wall: 165.51, 0.00291471/step, 0.360518 hours remaining, 205.320312 MB of memory in use. ENERGY: 54720 723.8360 2086.9306 2006.2161 104.5424 -206070.5935 17590.0649 116.0766 0.0000 34165.7354 -149277.1915 298.3779 -183442.9269 -149179.8133 297.7635 -123.3893 -89.1498 556405.6504 5.2924 5.7413 PRESSURE: 54760 20.9726 86.882 -50.8172 129.012 -193.143 -4.42811 -43.6676 -93.6353 -251.248 GPRESSURE: 54760 21.7739 -18.8551 -31.816 235.698 -165.741 93.0953 -4.05881 -121.916 -187.905 PRESSAVG: 54760 15.961 92.569 -28.4793 146.462 69.2896 10.0328 -51.3115 -69.2841 -160.959 GPRESSAVG: 54760 14.699 93.7267 -26.23 140.118 70.4936 -0.371122 -42.722 -63.1744 -161.163 TIMING: 54760 CPU: 165.625, 0.0028912/step Wall: 165.625, 0.00289121/step, 0.357578 hours remaining, 205.320312 MB of memory in use. ENERGY: 54760 731.5245 2096.4485 1984.1211 103.4248 -206137.6932 17668.2536 116.6309 0.0000 34216.1884 -149221.1013 298.8185 -183437.2897 -149127.7613 298.0646 -141.1394 -110.6241 556781.2572 -25.2362 -25.3234 PRESSURE: 54800 -32.2489 -19.9266 -134.012 -24.9477 -75.9817 -1.23848 -91.8411 -18.9863 18.4885 GPRESSURE: 54800 3.22256 -31.1786 -168.61 -45.7325 -56.2211 14.5765 -78.4988 -4.56936 62.2893 PRESSAVG: 54800 88.1645 -4.54754 -42.6557 10.2849 -72.8566 -25.6791 -3.32125 -87.0226 1.21274 GPRESSAVG: 54800 87.4939 -4.95177 -54.5503 14.4452 -69.9411 -24.3397 -4.58876 -88.3404 -0.810679 TIMING: 54800 CPU: 165.74, 0.00286423/step Wall: 165.74, 0.00286423/step, 0.35421 hours remaining, 205.320312 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: 54800 714.1663 2078.2764 1993.9919 116.2226 -206361.4822 17809.8831 120.2970 0.0000 34195.2489 -149333.3960 298.6356 -183528.6449 -149233.8349 299.1772 -29.9140 3.0969 556621.6152 5.5069 5.5807 PRESSURE: 54840 -141.365 157.578 -2.44904 82.1706 -223.432 -25.5365 27.9714 24.8646 62.9472 GPRESSURE: 54840 -159.752 203.2 -25.241 32.1347 -130.23 -97.6156 89.8001 68.2837 84.382 PRESSAVG: 54840 -114.337 97.0582 -136.169 47.0885 17.54 -60.9786 -100.909 -41.5968 191.842 GPRESSAVG: 54840 -110 92.0393 -132.574 50.6653 8.18279 -72.5953 -108.581 -33.1052 196.456 TIMING: 54840 CPU: 165.857, 0.0029179/step Wall: 165.857, 0.0029179/step, 0.360815 hours remaining, 205.320312 MB of memory in use. ENERGY: 54840 709.2390 2089.6179 1987.5909 117.6989 -206370.7592 17636.0826 121.6765 0.0000 34385.1875 -149323.6659 300.2944 -183708.8534 -149228.6082 299.0857 -100.6167 -68.5334 556710.0524 31.6819 31.5464 PRESSURE: 54880 -205.85 -102.679 1.20305 -176.606 -257.156 -107.454 3.42618 25.3118 -178.475 GPRESSURE: 54880 -216.101 -155.964 -39.3509 -120.348 -213.364 -163.988 106.16 -5.80157 -107.543 PRESSAVG: 54880 -98.4042 53.7437 -7.25432 -23.5744 -41.7246 -192.294 2.66518 -105.992 101.38 GPRESSAVG: 54880 -102.373 54.9939 -2.39683 -24.2336 -34.3068 -186.891 10.757 -112.666 98.4907 TIMING: 54880 CPU: 165.973, 0.00291331/step Wall: 165.973, 0.00291331/step, 0.360215 hours remaining, 205.320312 MB of memory in use. ENERGY: 54880 726.4496 2100.8089 1990.5091 122.7843 -205932.4811 17434.7275 116.7816 0.0000 34205.6684 -149234.7517 298.7266 -183440.4201 -149139.3751 299.2426 -213.8270 -179.0027 557059.9588 -12.9163 -12.7297 PRESSURE: 54920 17.3134 -151.758 -20.7753 -196.525 -59.5398 -237.555 -107.999 24.9361 -44.9815 GPRESSURE: 54920 24.7843 -108.716 -42.1548 -244.632 -46.8371 -220.032 -55.8044 -38.7394 8.36828 PRESSAVG: 54920 45.9475 -107.857 26.5978 -166.012 -44.8921 -109.488 -23.8529 105.637 -54.4622 GPRESSAVG: 54920 48.2984 -98.1256 14.5202 -172.03 -43.7304 -108.175 -26.9374 105.301 -58.3926 TIMING: 54920 CPU: 166.089, 0.00289915/step Wall: 166.089, 0.00289915/step, 0.358431 hours remaining, 205.320312 MB of memory in use. ENERGY: 54920 714.4761 2047.4531 1972.3566 119.9652 -205876.9321 17660.3301 106.7852 0.0000 34123.3252 -149132.2406 298.0075 -183255.5658 -149034.9989 299.0509 -29.0693 -4.5615 555277.6153 -17.8023 -17.9416 PRESSURE: 54960 -291.358 192.269 231.257 199.81 44.9369 -165.251 102.242 -0.315078 -342.861 GPRESSURE: 54960 -259.167 200.48 332.713 142.868 70.1353 -117.32 71.3167 -18.1119 -303.013 PRESSAVG: 54960 63.1489 36.7106 91.7017 24.2623 26.1584 -220.11 -13.662 13.9007 -37.7858 GPRESSAVG: 54960 64.0909 37.6187 93.6104 26.4542 25.85 -221.093 -10.6248 14.3828 -39.3805 TIMING: 54960 CPU: 166.206, 0.00291079/step Wall: 166.206, 0.00291079/step, 0.359838 hours remaining, 205.320312 MB of memory in use. ENERGY: 54960 732.1371 2026.3350 1993.7444 112.5420 -206010.2920 17590.9972 117.6143 0.0000 34301.8930 -149135.0289 299.5670 -183436.9219 -149031.8544 298.9938 -196.4276 -164.0150 556578.9751 17.1738 16.8535 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55000 245.26 -186.585 153.772 -114.414 289.109 -205.076 66.9605 -148.472 -41.0376 GPRESSURE: 55000 262.901 -177.292 200.086 -110.765 357.044 -148.613 0.836375 -132.399 -40.3306 PRESSAVG: 55000 18.3734 -26.5509 187.33 14.4479 156.413 -195.993 82.4745 -69.5803 -145.33 GPRESSAVG: 55000 17.5463 -32.1982 188.953 14.7064 157.646 -189.144 83.9222 -78.7955 -146.153 TIMING: 55000 CPU: 166.34, 0.00336064/step Wall: 166.34, 0.00336064/step, 0.415412 hours remaining, 205.320312 MB of memory in use. ENERGY: 55000 773.8223 2091.5466 1968.8563 102.1932 -206326.0956 18104.1448 112.3805 0.0000 34061.9864 -149111.1655 297.4718 -183173.1520 -149016.1608 298.4082 164.4436 193.2051 555714.0127 9.8186 9.6796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 PRESSURE: 55040 -73.2588 -61.4848 -44.4887 45.6947 -50.4406 -111.891 -29.9068 -185.023 -146.518 GPRESSURE: 55040 -30.8987 -93.6977 -24.7362 10.3058 -16.0373 -73.4162 -21.6155 -170.222 -117.065 PRESSAVG: 55040 -64.8004 -52.6885 114.312 38.3594 194.173 51.7254 78.0802 16.4686 -62.485 GPRESSAVG: 55040 -61.7256 -48.6306 121.086 27.93 195.274 52.2119 74.2292 20.0532 -66.9857 TIMING: 55040 CPU: 166.458, 0.00295054/step Wall: 166.458, 0.00295054/step, 0.364687 hours remaining, 205.320312 MB of memory in use. ENERGY: 55040 706.3299 2086.4998 1982.8992 122.2146 -205902.3270 17633.8829 113.1175 0.0000 34103.0741 -149154.3088 297.8306 -183257.3829 -149058.7153 297.9489 -90.0726 -54.6672 556019.9877 22.2959 22.1877 PRESSURE: 55080 -347.063 -141.416 -15.8 -77.0183 307.88 314.832 84.8144 196.619 131.002 GPRESSURE: 55080 -282.698 -172.369 -4.38669 -7.26765 370.549 356.777 101.68 116.382 102.48 PRESSAVG: 55080 -80.3418 -54.5929 54.6048 39.0284 136.118 90.0776 125.38 -9.99951 28.4979 GPRESSAVG: 55080 -84.8996 -58.8671 46.258 46.4681 132.432 90.3452 136.67 -13.6928 35.77 TIMING: 55080 CPU: 166.574, 0.00290394/step Wall: 166.574, 0.00290395/step, 0.358895 hours remaining, 205.320312 MB of memory in use. ENERGY: 55080 699.3811 2133.2055 1952.9313 114.4117 -205923.0458 17680.2347 113.5497 0.0000 34038.0861 -149191.2456 297.2631 -183229.3317 -149093.4952 298.1012 30.6064 63.4439 556368.0412 28.0915 27.7675 PRESSURE: 55120 30.6843 -151.657 -94.8672 -138.975 -104.243 224.133 -2.71689 118.972 -266.955 GPRESSURE: 55120 31.4319 -224.771 -117.963 -256.764 -75.7663 202.401 62.3167 149.62 -209.044 PRESSAVG: 55120 -13.621 -100.216 -142.885 -62.2118 64.076 174.463 -42.2131 82.0733 -13.3102 GPRESSAVG: 55120 -18.8755 -99.7278 -144.168 -60.3196 65.6463 176.33 -48.7528 83.3139 -9.6526 TIMING: 55120 CPU: 166.689, 0.00287353/step Wall: 166.689, 0.00287353/step, 0.355104 hours remaining, 205.320312 MB of memory in use. ENERGY: 55120 719.4338 2118.2167 1992.5800 110.0531 -206188.9372 17572.8880 114.2520 0.0000 34456.4987 -149105.0149 300.9172 -183561.5136 -149007.1032 298.3720 -113.5044 -84.4596 556353.1896 12.3816 12.3727 PRESSURE: 55160 -92.0554 -30.7227 -40.9297 -90.0868 128.3 90.9983 -3.15434 31.7333 -267.659 GPRESSURE: 55160 -83.4185 -85.2279 16.5836 -12.2667 150.814 66.7011 -12.1702 126.418 -206.266 PRESSAVG: 55160 -4.25243 -55.9409 -120.465 -74.7867 30.0055 296.042 -58.6493 214.395 -161.735 GPRESSAVG: 55160 4.54476 -53.1213 -116.89 -73.0773 29.4632 286.349 -61.3561 213.709 -170.84 TIMING: 55160 CPU: 166.805, 0.00289158/step Wall: 166.805, 0.00289158/step, 0.357303 hours remaining, 205.320312 MB of memory in use. ENERGY: 55160 719.4447 2098.8613 1992.5290 124.6230 -205967.1328 17675.0949 122.7532 0.0000 34180.7064 -149053.1202 298.5086 -183233.8266 -148960.3307 299.0192 -77.1380 -46.2902 555742.3176 -45.3274 -45.6108 PRESSURE: 55200 -44.9292 -102.428 48.5006 -180.603 -244.017 121.445 61.7181 124.6 -114.572 GPRESSURE: 55200 -63.3751 -146.872 13.6759 -132.977 -161.402 153.126 134.271 145.857 -80.6602 PRESSAVG: 55200 48.5412 -80.0606 -2.94203 -158.919 35.5486 98.5365 18.2606 61.2403 -8.06178 GPRESSAVG: 55200 49.9194 -83.3373 -3.33111 -160.938 35.2683 108.647 25.296 57.9083 -9.76561 TIMING: 55200 CPU: 166.921, 0.00290946/step Wall: 166.921, 0.00290946/step, 0.35948 hours remaining, 205.320312 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: 55200 737.9324 2097.2212 1974.1998 121.8944 -206037.6830 17606.2349 129.6276 0.0000 34353.5024 -149017.0703 300.0177 -183370.5728 -148926.2716 299.8631 -134.5061 -101.8125 556439.9809 25.3427 25.1407 PRESSURE: 55240 -202.911 264.005 157.782 181.935 242.78 -174.553 64.5685 -65.0193 -321.932 GPRESSURE: 55240 -190.779 218.821 171.044 181.398 237.322 -257.327 13.5619 16.3818 -230.647 PRESSAVG: 55240 -29.7195 139.732 53.2699 54.7496 41.7004 82.8481 6.33024 129.412 26.7725 GPRESSAVG: 55240 -38.8209 140.947 56.6208 53.1998 45.4008 76.2908 0.0680727 140.564 33.1469 TIMING: 55240 CPU: 167.037, 0.00289907/step Wall: 167.037, 0.00289907/step, 0.358164 hours remaining, 205.320312 MB of memory in use. ENERGY: 55240 757.0572 2104.9350 2025.6804 117.0269 -205895.9486 17668.7787 121.6081 0.0000 34111.9178 -148988.9444 297.9079 -183100.8622 -148894.9591 298.9156 -94.0207 -61.3678 556621.5905 12.9178 13.2423 PRESSURE: 55280 109.764 76.2218 -52.7525 33.1092 -288.95 -63.6948 -158.932 61.1318 -140.393 GPRESSURE: 55280 206.138 71.0435 -25.5866 40.838 -283.484 -88.1979 -129.931 72.8138 -131.517 PRESSAVG: 55280 25.5785 60.6682 108.798 -5.60182 -27.544 -162.095 6.11022 -33.0412 -64.0045 GPRESSAVG: 55280 33.4193 62.8727 110.053 -3.31254 -34.7692 -163.4 3.74859 -37.9673 -66.3668 TIMING: 55280 CPU: 167.153, 0.00289643/step Wall: 167.153, 0.00289643/step, 0.357805 hours remaining, 205.320312 MB of memory in use. ENERGY: 55280 732.0410 2135.0771 1980.4924 108.1809 -206276.1061 17878.2877 116.0738 0.0000 34364.8028 -148961.1504 300.1164 -183325.9531 -148864.3626 300.2766 -106.5264 -69.6208 556095.3730 -21.9900 -22.5722 PRESSURE: 55320 -35.4831 -152.109 68.4644 -164.59 24.8705 42.569 9.20089 142.295 76.1655 GPRESSURE: 55320 -0.65428 -124.638 137.227 -114.833 79.6805 9.52012 -44.659 147.452 85.0842 PRESSAVG: 55320 59.6393 -23.133 117.945 -44.3689 -1.12483 -91.4359 31.2201 26.1072 48.5076 GPRESSAVG: 55320 59.0048 -27.4429 121.865 -43.9062 0.522758 -85.8692 27.9427 28.7595 48.3334 TIMING: 55320 CPU: 167.269, 0.00288747/step Wall: 167.269, 0.00288747/step, 0.356667 hours remaining, 205.320312 MB of memory in use. ENERGY: 55320 701.1956 2064.5939 1981.8563 120.4297 -206163.6510 17809.2779 116.4288 0.0000 34404.6436 -148965.2252 300.4643 -183369.8688 -148868.0450 300.8921 21.8510 54.7035 556077.6664 35.6740 35.9537 PRESSURE: 55360 60.7562 97.6561 72.9979 174.488 -38.6491 -23.6431 57.896 7.99529 390.362 GPRESSURE: 55360 141.69 37.7925 61.3101 81.0555 -43.8758 -84.828 23.6022 27.856 418.877 PRESSAVG: 55360 -17.2833 47.5847 11.341 78.6264 -28.8524 -26.1644 -25.1249 40.5988 69.2502 GPRESSAVG: 55360 -19.4972 45.4891 5.41216 75.0403 -25.672 -29.8582 -20.5527 45.0376 68.1641 TIMING: 55360 CPU: 167.385, 0.00291702/step Wall: 167.385, 0.00291702/step, 0.360284 hours remaining, 205.320312 MB of memory in use. ENERGY: 55360 727.7821 2083.2190 1999.6589 132.2647 -206045.0443 17755.9614 110.9295 0.0000 34248.0240 -148987.2046 299.0965 -183235.2286 -148894.6210 299.0565 137.4897 172.2305 556049.0433 7.7048 7.6650 PRESSURE: 55400 81.8303 -30.932 -149.941 77.0433 121.983 157.839 -40.2988 134.092 253.877 GPRESSURE: 55400 175.536 103.601 -47.6208 27.0211 147.923 237.377 -101.603 56.2459 237.763 PRESSAVG: 55400 -55.56 -161.514 -49.3042 -60.3206 50.0065 11.3108 3.00104 18.5456 61.3159 GPRESSAVG: 55400 -52.893 -159.015 -47.9237 -58.1231 49.2234 9.53285 -2.19443 9.88433 60.0747 TIMING: 55400 CPU: 167.501, 0.00288853/step Wall: 167.501, 0.00288853/step, 0.356733 hours remaining, 205.320312 MB of memory in use. ENERGY: 55400 720.2941 2102.7410 1974.2642 136.8095 -206093.3228 17737.0153 103.1513 0.0000 34453.7786 -148865.2688 300.8934 -183319.0474 -148764.4366 300.3713 152.5634 187.0739 556137.9109 18.5875 18.8017 PRESSURE: 55440 -54.9809 -102.847 55.7624 -54.7456 29.5496 121.507 100.305 4.20124 154.585 GPRESSURE: 55440 -12.9819 -45.6466 66.3485 -148.137 80.5702 131.276 67.2184 -1.60423 161.543 PRESSAVG: 55440 -0.987662 19.2022 -31.7849 90.4101 55.1273 119.349 57.9986 48.9678 -42.7412 GPRESSAVG: 55440 -4.71384 27.0007 -33.5161 91.2256 53.7739 127.324 63.63 44.7129 -38.1264 TIMING: 55440 CPU: 167.616, 0.00288045/step Wall: 167.616, 0.00288045/step, 0.355703 hours remaining, 205.320312 MB of memory in use. ENERGY: 55440 739.8804 2077.2234 1975.7256 112.0619 -206024.8179 17844.5234 100.6900 0.0000 34205.7100 -148969.0033 298.7270 -183174.7133 -148872.7746 300.4982 43.0511 76.3771 557337.5282 3.7995 3.6445 PRESSURE: 55480 6.55855 57.9254 82.7052 17.7949 174.599 -78.9918 5.15976 -172.347 -239.351 GPRESSURE: 55480 1.08632 122.208 135.82 43.0929 239.879 -24.1089 -72.807 -181.229 -193.116 PRESSAVG: 55480 -152.766 -73.1868 44.072 -66.8034 24.3821 -2.48341 21.8364 -121.753 43.6795 GPRESSAVG: 55480 -151.712 -73.7893 44.7613 -67.9208 26.1791 -2.8849 20.247 -114.659 41.3291 TIMING: 55480 CPU: 167.733, 0.00291998/step Wall: 167.733, 0.00291998/step, 0.360553 hours remaining, 205.320312 MB of memory in use. ENERGY: 55480 728.2655 2060.1827 2010.4610 107.3103 -206084.2219 17908.1747 101.2374 0.0000 34139.2310 -149029.3594 298.1464 -183168.5904 -148931.5316 298.7346 -19.3978 15.9498 557246.1502 -28.2347 -28.0679 PRESSURE: 55520 -35.0854 136.282 208.108 87.9446 -30.1572 -267.646 106.558 -255.125 -396.926 GPRESSURE: 55520 -53.4782 156.179 178.287 35.1697 -22.5769 -237.177 97.9485 -294.917 -283.61 PRESSAVG: 55520 -59.2048 110.254 111.789 57.6833 104.558 -32.3083 11.7606 -61.2536 -109.006 GPRESSAVG: 55520 -58.5161 107.262 113.605 63.1185 103.424 -37.4527 13.7258 -60.2788 -108.78 TIMING: 55520 CPU: 167.848, 0.00288193/step Wall: 167.848, 0.00288193/step, 0.355823 hours remaining, 205.320312 MB of memory in use. ENERGY: 55520 775.0964 2087.3259 2007.7315 117.8613 -206189.9484 17739.2977 102.0646 0.0000 34389.8197 -148970.7514 300.3348 -183360.5710 -148880.8313 299.3620 -154.0563 -119.8885 556641.2241 -21.2175 -21.2909 PRESSURE: 55560 -197.531 -41.1123 260.037 -105.3 -133.74 -37.2452 196.892 11.1301 -100.304 GPRESSURE: 55560 -190.796 -104.906 200.605 -33.7781 -63.24 -54.7931 258.061 6.60589 -70.0947 PRESSAVG: 55560 -181.957 67.9967 128.622 -1.65814 31.9165 -204.852 50.0565 -171.977 45.6485 GPRESSAVG: 55560 -175.024 58.571 144.66 -2.52441 26.6246 -211.469 46.2823 -182.325 43.9765 TIMING: 55560 CPU: 167.964, 0.00290092/step Wall: 167.964, 0.00290092/step, 0.358134 hours remaining, 205.320312 MB of memory in use. ENERGY: 55560 782.3310 2027.1280 1965.9617 124.2237 -206200.9678 17708.2856 109.7268 0.0000 34557.4937 -148925.8173 301.7992 -183483.3110 -148821.3143 300.7681 -143.8581 -108.0434 556810.1443 -34.7972 -34.8077 PRESSURE: 55600 197.88 60.4272 -13.8847 39.6919 238.948 -135.89 -79.213 -60.6236 42.5051 GPRESSURE: 55600 249.733 100.636 -4.93613 55.5835 248.551 -119.742 8.35649 -27.1185 94.1532 PRESSAVG: 55600 38.0612 28.5084 131.231 -7.56139 23.1869 -77.2197 54.4994 2.43931 -36.0328 GPRESSAVG: 55600 33.0127 36.4255 118.846 -3.12899 26.4265 -64.9906 62.3874 8.90612 -34.514 TIMING: 55600 CPU: 168.08, 0.00290779/step Wall: 168.08, 0.00290779/step, 0.35895 hours remaining, 205.320312 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: 55600 705.2501 2145.5930 1984.5851 128.1216 -206352.9809 18007.2422 119.4525 0.0000 34361.9354 -148900.8010 300.0913 -183262.7364 -148815.1343 300.1051 159.7774 197.4790 555760.6726 8.4051 8.3084 PRESSURE: 55640 -270.246 86.3764 51.5494 66.6053 119.832 -2.97848 41.2217 70.4701 -60.955 GPRESSURE: 55640 -212.882 75.5047 66.3498 -14.4293 153.47 -42.9795 91.1723 69.046 -47.9366 PRESSAVG: 55640 -62.2253 24.4234 45.3184 8.97531 24.5192 -15.4429 6.09397 53.1965 47.2125 GPRESSAVG: 55640 -66.4012 27.3483 40.3467 -4.1046 27.2509 -6.091 10.8653 47.4018 48.953 TIMING: 55640 CPU: 168.196, 0.0029005/step Wall: 168.196, 0.0029005/step, 0.358018 hours remaining, 205.320312 MB of memory in use. ENERGY: 55640 721.8900 2100.2947 1999.3616 114.8698 -205926.2958 17566.5596 116.4474 0.0000 34393.5857 -148913.2868 300.3677 -183306.8725 -148809.1179 299.2155 -70.4564 -35.7830 556618.2164 3.1688 3.2676 PRESSURE: 55680 -9.00591 3.79906 261.238 -30.8783 -207.735 -8.92238 351.26 10.7706 -315.22 GPRESSURE: 55680 90.2947 -33.0599 180.308 -13.1084 -253.324 -69.493 379.084 52.0703 -260.314 PRESSAVG: 55680 -62.3029 69.9229 18.1748 46.9874 145.693 -89.264 66.2358 -34.1824 -97.7724 GPRESSAVG: 55680 -62.967 63.1718 20.0651 61.2791 148.183 -101.98 57.9268 -27.9453 -97.7247 TIMING: 55680 CPU: 168.312, 0.0028952/step Wall: 168.312, 0.00289519/step, 0.357331 hours remaining, 205.320312 MB of memory in use. ENERGY: 55680 762.9573 2083.6454 1983.0668 134.5906 -205920.1313 17528.9788 107.4984 0.0000 34396.4132 -148922.9809 300.3924 -183319.3941 -148825.7041 300.0947 -177.3203 -141.1144 556694.3162 -4.7942 -4.1696 PRESSURE: 55720 -281.865 -93.4499 -27.6152 -88.2635 -233.284 -155.821 80.4444 -125.306 -452.301 GPRESSURE: 55720 -255.332 -113.516 68.4193 -43.3187 -146.594 -202.144 65.1802 -110.907 -461.695 PRESSAVG: 55720 -57.0395 74.7124 98.4528 60.467 -66.752 -38.0972 206.295 -13.2386 23.893 GPRESSAVG: 55720 -52.3208 76.6694 101.008 57.1049 -72.0798 -43.7889 207.651 -5.02348 23.0915 TIMING: 55720 CPU: 168.429, 0.00291097/step Wall: 168.429, 0.00291097/step, 0.359246 hours remaining, 205.320312 MB of memory in use. ENERGY: 55720 779.5041 2066.4058 1982.3503 123.7282 -205423.0878 17226.4088 111.4529 0.0000 34225.1927 -148908.0450 298.8971 -183133.2377 -148804.4629 299.4011 -322.4833 -287.8735 556676.8046 -33.2995 -33.7697 PRESSURE: 55760 -1.46884 108.025 -167.314 122.604 -190.324 -170.912 -39.5964 -117.928 -135.408 GPRESSURE: 55760 -20.9191 162.759 -147.595 52.8735 -136.514 -188.745 -29.0009 -110.714 -66.6654 PRESSAVG: 55760 102.161 -35.7518 -33.7041 -21.5304 -64.8342 -109.083 84.0612 -66.5231 -2.27101 GPRESSAVG: 55760 97.595 -38.8355 -43.8643 -16.0611 -59.4662 -113.246 85.9627 -58.3675 -3.30197 TIMING: 55760 CPU: 168.547, 0.00294834/step Wall: 168.547, 0.00294834/step, 0.363825 hours remaining, 205.320312 MB of memory in use. ENERGY: 55760 748.5584 2116.9111 1982.5639 99.9866 -205695.8747 17584.7781 115.3269 0.0000 34133.9764 -148913.7733 298.1005 -183047.7497 -148821.9091 299.2401 -109.0672 -74.6996 556562.4902 11.6851 11.6089 PRESSURE: 55800 -211.195 -46.112 -46.6553 -50.7824 -267.915 32.8659 -1.44717 86.2852 -18.6064 GPRESSURE: 55800 -163.867 -72.1337 -15.8889 -106.806 -260.086 -2.98059 -15.0016 31.4607 38.7737 PRESSAVG: 55800 -116.337 55.2736 -41.4577 64.4175 -33.5397 -146.916 47.9814 -93.2734 159.154 GPRESSAVG: 55800 -109.298 54.6961 -38.1785 72.457 -38.3124 -148.067 45.5571 -98.4308 156.163 TIMING: 55800 CPU: 168.664, 0.00293751/step Wall: 168.664, 0.00293751/step, 0.362456 hours remaining, 205.320312 MB of memory in use. ENERGY: 55800 718.6758 2155.6780 1961.6924 129.5207 -205751.3650 17462.0547 114.9327 0.0000 34254.1777 -148954.6329 299.1503 -183208.8107 -148855.7803 299.3960 -165.9055 -128.3931 556423.4338 3.0923 2.8509 PRESSURE: 55840 55.7201 -89.4277 143.397 -99.8409 135.46 211.32 138.81 173.837 227.022 GPRESSURE: 55840 73.6578 -86.9212 186.992 -94.46 172.51 201.005 93.0741 162.703 266.087 PRESSAVG: 55840 -10.6244 -70.3147 25.679 -81.2602 -115.533 4.59126 43.218 3.54315 88.7827 GPRESSAVG: 55840 -9.09915 -65.1997 33.118 -103.543 -117.46 11.21 35.9549 -2.72986 89.1049 TIMING: 55840 CPU: 168.781, 0.00291791/step Wall: 168.781, 0.00291791/step, 0.360005 hours remaining, 205.320312 MB of memory in use. ENERGY: 55840 724.1208 2133.5959 1963.3945 113.3859 -206270.1989 17901.4371 104.7864 0.0000 34355.6264 -148973.8520 300.0362 -183329.4784 -148877.8490 300.5070 139.4005 170.7514 555303.0691 -12.4584 -12.4848 PRESSURE: 55880 -70.8022 -79.462 56.9826 -48.2028 210.792 -9.20614 -10.4493 -117.936 120.552 GPRESSURE: 55880 -33.9614 -20.8505 23.5891 -115.25 228.233 21.1443 30.1213 -147.251 161.752 PRESSAVG: 55880 -80.8672 -20.9831 0.383945 -20.9651 128.794 87.7469 -31.9481 24.254 34.7978 GPRESSAVG: 55880 -87.12 -29.268 -2.4861 -8.68932 134.106 93.4396 -33.0795 18.1592 33.8675 TIMING: 55880 CPU: 168.897, 0.00290569/step Wall: 168.897, 0.00290569/step, 0.358466 hours remaining, 205.320312 MB of memory in use. ENERGY: 55880 723.0957 2107.0720 1961.8306 123.2902 -205931.8416 17858.0942 101.6005 0.0000 34175.9765 -148880.8819 298.4673 -183056.8584 -148782.2919 299.1441 86.8474 118.6745 555597.4581 27.5747 26.9510 PRESSURE: 55920 -73.0975 55.6223 81.8744 114.953 -76.6644 27.2804 28.7777 -29.0005 -357.638 GPRESSURE: 55920 -56.6154 55.0676 92.6511 165.186 -66.821 -6.90684 -0.0778238 26.1449 -283.629 PRESSAVG: 55920 -9.93664 -64.1587 44.1893 -13.1072 53.6484 87.9143 -36.7107 -7.47399 -4.26025 GPRESSAVG: 55920 -9.07553 -61.4936 38.7781 -15.8262 52.8766 91.1319 -23.911 -5.67788 -6.27933 TIMING: 55920 CPU: 169.013, 0.00288521/step Wall: 169.013, 0.00288521/step, 0.355906 hours remaining, 205.320312 MB of memory in use. ENERGY: 55920 724.1624 2075.5402 1989.6274 124.7001 -205812.1871 17609.5788 114.8477 0.0000 34301.0359 -148872.6946 299.5595 -183173.7305 -148774.2968 299.0862 -169.1334 -135.6885 555580.6917 13.1505 12.5072 PRESSURE: 55960 -112.235 -67.6007 -238.75 -25.8293 -435.055 18.551 -197.037 27.696 -498.942 GPRESSURE: 55960 -122.286 -94.2472 -205.371 -25.6402 -354.145 -28.8399 -172.968 73.1737 -462.72 PRESSAVG: 55960 89.0321 -76.145 -56.9932 -18.5266 -37.1262 66.5002 -59.0331 54.0163 -61.4402 GPRESSAVG: 55960 87.1301 -73.5967 -54.1096 -20.8836 -36.8226 60.727 -69.1416 53.9034 -59.8283 TIMING: 55960 CPU: 169.13, 0.00293207/step Wall: 169.13, 0.00293207/step, 0.361654 hours remaining, 205.320312 MB of memory in use. ENERGY: 55960 746.0328 2096.2929 1966.8566 117.9361 -205883.2315 17567.1873 123.9255 0.0000 34440.4785 -148824.5219 300.7773 -183265.0003 -148725.3028 300.1859 -348.7442 -313.0504 557275.2048 -3.1781 -3.1736 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES PRESSURE: 56000 -31.4145 79.6439 -171.062 101.531 79.9555 92.6393 -86.2388 155.759 -148.151 GPRESSURE: 56000 -4.33001 63.7539 -144.53 93.996 78.3735 82.7741 -77.7007 76.9455 -76.9726 PRESSAVG: 56000 57.2549 -26.2208 -171.745 5.64448 1.64854 -62.8937 -93.3097 -37.1937 -152.584 GPRESSAVG: 56000 56.8476 -26.902 -167.211 13.2521 -4.56974 -63.6163 -83.1722 -35.787 -144.95 TIMING: 56000 CPU: 169.286, 0.00390114/step Wall: 169.286, 0.00390113/step, 0.48114 hours remaining, 205.320312 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: 56000 723.5069 2082.9964 1991.9088 137.9583 -206051.6789 17897.9919 113.9757 0.0000 34289.6733 -148813.6678 299.4602 -183103.3411 -148724.1700 301.1160 -33.2034 -0.9764 557313.0474 -31.2269 -30.8906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56040 5.23127 87.8487 33.728 138.974 -42.0326 -172.29 35.5894 -26.6876 -174.22 GPRESSURE: 56040 79.3066 79.7161 -46.9464 153.755 -37.019 -211.464 65.2055 -81.6547 -148.622 PRESSAVG: 56040 123.996 -54.1709 -130.913 -13.5214 10.4842 -87.1695 -86.3999 31.2577 -95.4649 GPRESSAVG: 56040 127.166 -44.0049 -138.792 -13.4546 18.4492 -85.4368 -88.0228 33.6626 -106.528 TIMING: 56040 CPU: 169.408, 0.0030611/step Wall: 169.408, 0.0030611/step, 0.377501 hours remaining, 205.320312 MB of memory in use. ENERGY: 56040 723.0842 2123.7327 1964.4534 106.1236 -205883.9509 17786.9596 104.7192 0.0000 34299.6753 -148775.2030 299.5476 -183074.8783 -148685.1409 299.8768 -70.3406 -35.4447 557330.0991 13.0052 13.0291 PRESSURE: 56080 7.5391 57.9444 23.4106 39.0035 167.331 -167.196 68.382 -93.2766 197.318 GPRESSURE: 56080 30.6494 105.189 4.64033 50.8701 241.13 -132.539 118.774 -106.668 218.555 PRESSAVG: 56080 -44.7177 -0.594801 81.3963 19.5937 69.3654 -200.152 84.8294 -81.5248 2.72976 GPRESSAVG: 56080 -46.356 5.03676 81.9937 9.58485 65.5514 -199.556 85.0935 -80.5237 9.80603 TIMING: 56080 CPU: 169.524, 0.00289327/step Wall: 169.524, 0.00289326/step, 0.356772 hours remaining, 205.320312 MB of memory in use. ENERGY: 56080 734.6619 2092.1593 1978.6312 109.9388 -205939.3657 17933.7008 108.6313 0.0000 34284.7311 -148696.9113 299.4171 -182981.6424 -148600.8767 299.3824 124.0627 163.4450 557311.5218 9.1258 9.6671 PRESSURE: 56120 -53.091 -130.405 -137.995 -213.603 -135.734 -285.096 24.9154 -297.013 16.5523 GPRESSURE: 56120 -70.629 -64.2698 -70.8146 -238.167 -87.7194 -189.743 -9.0788 -305.396 81.9735 PRESSAVG: 56120 -119.996 73.8381 -53.1222 19.9385 7.45138 -157.215 78.8404 -107.691 43.632 GPRESSAVG: 56120 -124.249 64.4616 -50.7605 21.5871 6.32779 -155.577 74.068 -99.6228 48.2051 TIMING: 56120 CPU: 169.641, 0.0029128/step Wall: 169.641, 0.0029128/step, 0.359148 hours remaining, 205.320312 MB of memory in use. ENERGY: 56120 746.3979 2072.2854 1959.3282 124.4961 -205562.9882 17692.0787 109.7531 0.0000 34203.0394 -148655.6094 298.7037 -182858.6488 -148557.7549 300.2334 -57.4244 -25.4583 558506.9020 -22.9709 -23.2387 PRESSURE: 56160 -221.632 72.7598 -189.714 -44.2357 85.9429 52.6757 -13.3685 -81.6082 101.429 GPRESSURE: 56160 -230.563 184.16 -272.559 -139.12 159.509 77.0631 12.7908 -71.1384 121.308 PRESSAVG: 56160 -108.858 -33.9403 -166.519 -131.989 92.9661 -45.53 1.92219 -126.126 38.7954 GPRESSAVG: 56160 -109.947 -42.1592 -172.292 -125.246 90.4921 -42.2864 6.61787 -138.533 41.9677 TIMING: 56160 CPU: 169.757, 0.00291622/step Wall: 169.757, 0.00291622/step, 0.359538 hours remaining, 205.320312 MB of memory in use. ENERGY: 56160 740.1030 2049.9271 1963.3636 124.5841 -205991.2068 17754.4769 113.3209 0.0000 34662.3807 -148583.0504 302.7152 -183245.4311 -148491.1142 300.9807 -11.4202 16.7511 558360.2125 7.6343 7.5042 PRESSURE: 56200 -171.987 -15.3703 -87.7568 -89.0899 117.844 -145.216 9.53968 -215.062 -51.4892 GPRESSURE: 56200 -158.138 43.3453 -50.7491 -214.65 132.742 -135.606 58.722 -173.85 21.3692 PRESSAVG: 56200 -105.832 46.5081 -107.596 -58.0662 92.9101 5.34064 31.6174 -123.535 -3.33032 GPRESSAVG: 56200 -101.59 54.6992 -95.819 -66.927 97.3808 7.91305 21.0193 -123.028 -13.3497 TIMING: 56200 CPU: 169.873, 0.00289132/step Wall: 169.873, 0.00289132/step, 0.356435 hours remaining, 205.320312 MB of memory in use. ENERGY: 56200 775.6974 2158.5823 1985.5421 106.9159 -206103.9803 17925.1749 110.0238 0.0000 34435.8020 -148606.2420 300.7364 -183042.0439 -148505.3601 300.6425 -35.2107 -1.3423 557262.8380 -5.4172 -5.8529 PRESSURE: 56240 -142.613 -23.4982 79.9099 -20.1884 -262.068 -78.4504 92.0161 -36.5037 76.1573 GPRESSURE: 56240 -106.114 45.8958 81.4797 45.4107 -215.708 -3.02676 114.06 -43.5471 103.294 PRESSAVG: 56240 -50.1379 -146.482 -32.9821 -176.345 -24.9694 -5.78469 18.6197 -14.537 99.4246 GPRESSAVG: 56240 -46.9763 -145.752 -42.9074 -162.122 -22.0543 -12.8303 32.6521 -7.78973 93.5797 TIMING: 56240 CPU: 169.989, 0.00290394/step Wall: 169.989, 0.00290394/step, 0.357959 hours remaining, 205.320312 MB of memory in use. ENERGY: 56240 765.5735 2082.1246 1981.3259 115.2466 -205701.6372 17708.9789 111.5029 0.0000 34334.3984 -148602.4865 299.8508 -182936.8849 -148498.4003 300.9190 -109.5078 -72.8426 558585.5568 8.1058 8.1830 PRESSURE: 56280 -247.029 -27.7174 -80.9634 -42.6814 29.2704 -101.435 -80.9917 14.5278 -164.317 GPRESSURE: 56280 -217.39 -100.418 -84.8512 17.1547 31.3914 -73.4668 -8.92694 -33.9027 -94.6831 PRESSAVG: 56280 -104.079 22.5966 35.6083 26.5168 -4.79995 -206.834 40.5058 -121.934 -56.0357 GPRESSAVG: 56280 -107.034 17.5447 41.3136 21.9867 -5.79757 -204.874 30.769 -123.01 -50.9982 TIMING: 56280 CPU: 170.104, 0.00286549/step Wall: 170.104, 0.00286549/step, 0.353188 hours remaining, 205.320312 MB of memory in use. ENERGY: 56280 733.0114 2121.0432 1991.0817 115.8668 -205773.8735 17671.4789 109.1899 0.0000 34360.2652 -148671.9364 300.0767 -183032.2016 -148579.2712 300.5501 -127.3585 -93.5606 558294.7395 -54.9717 -54.6098 LDB: ============= START OF LOAD BALANCING ============== 173.512 LDB: ============== END OF LOAD BALANCING =============== 173.512 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 173.514 PRESSURE: 56320 207.665 -12.7492 98.1759 -45.7866 99.5182 -164.623 68.1256 -49.4354 151.88 GPRESSURE: 56320 240.027 -60.3542 62.4798 -3.71743 226.603 -239.421 87.5168 -55.7889 112.692 PRESSAVG: 56320 55.8173 3.78234 -3.1307 -38.0699 100.022 -71.1918 -17.4586 47.4593 -100.078 GPRESSAVG: 56320 59.6138 -2.76023 1.09123 -39.9372 98.9626 -63.3635 -15.9149 31.1469 -102.615 TIMING: 56320 CPU: 170.221, 0.00293697/step Wall: 170.221, 0.00293697/step, 0.361965 hours remaining, 205.105469 MB of memory in use. ENERGY: 56320 687.9296 2113.0008 1975.1977 103.1388 -206164.4705 18050.0674 111.2006 0.0000 34429.1407 -148694.7949 300.6782 -183123.9356 -148598.4907 300.6511 153.0208 193.1073 557100.1287 18.5870 18.6537 PRESSURE: 56360 -2.56503 -21.5967 245.666 -40.8763 289.168 -101.51 161.233 -29.6176 -244.102 GPRESSURE: 56360 -48.6469 34.9044 194.643 -102.481 368.982 -109.753 174.312 -28.3775 -165.784 PRESSAVG: 56360 -196.02 34.0281 69.8767 7.38678 160.029 -71.954 12.4636 40.684 -19.5977 GPRESSAVG: 56360 -202.344 43.1389 66.4045 9.8306 164.388 -83.3615 9.45992 62.8427 -19.8349 TIMING: 56360 CPU: 170.338, 0.00291676/step Wall: 170.338, 0.00291676/step, 0.359442 hours remaining, 205.308594 MB of memory in use. ENERGY: 56360 734.1385 2102.9063 1967.2240 115.4480 -206044.5262 17786.2931 107.8832 0.0000 34491.2666 -148739.3664 301.2208 -183230.6330 -148645.5215 300.3950 14.1668 51.5168 557618.9272 -18.5294 -19.2638 LDB: ============= START OF LOAD BALANCING ============== 173.806 LDB: Largest compute 4827 load 0.028753 is 24.6% of average load 0.117058 LDB: Average compute 0.001716 is 1.5% of average load 0.117058 LDB: TIME 173.808 LOAD: AVG 0.117058 MAX 0.160589 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.309 MB LDB: TIME 173.809 LOAD: AVG 0.117058 MAX 0.160589 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.402 MB LDB: TIME 173.809 LOAD: AVG 0.117058 MAX 0.160589 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 173.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 173.814 PRESSURE: 56400 -23.5115 86.4404 24.0185 103.858 -10.2878 -139.485 -98.3096 -118.359 165.175 GPRESSURE: 56400 8.24462 168.201 28.6044 63.1042 85.1476 -193.209 -108.777 -216.804 152.039 PRESSAVG: 56400 -36.9105 -31.5825 174.332 -26.3717 145.386 -162.659 57.359 -120.734 8.04118 GPRESSAVG: 56400 -35.316 -28.8872 172.772 -44.2811 142.221 -163.882 60.7545 -121.927 11.0855 TIMING: 56400 CPU: 170.463, 0.00313936/step Wall: 170.463, 0.00313936/step, 0.386839 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: 56400 717.8188 2058.5962 1989.8563 116.6957 -205966.6793 17967.2390 116.2060 0.0000 34299.2957 -148700.9716 299.5443 -183000.2673 -148600.0004 300.5317 43.7920 81.8103 557210.3936 38.8388 39.3300 PRESSURE: 56440 324.375 33.6423 91.6608 16.1366 -81.9982 -195.749 -30.0377 -163.757 -33.9851 GPRESSURE: 56440 284.513 -10.1124 57.9568 -14.3517 7.54903 -169.444 -4.71122 -188.922 14.6296 PRESSAVG: 56440 85.1659 130.579 48.2001 136.978 15.6704 -76.3548 -64.8808 -59.703 -13.9383 GPRESSAVG: 56440 85.387 137.953 45.8321 142.999 11.3097 -69.3427 -67.018 -63.2573 -12.404 TIMING: 56440 CPU: 170.58, 0.00290998/step Wall: 170.58, 0.00290998/step, 0.358542 hours remaining, 204.175781 MB of memory in use. ENERGY: 56440 739.3547 2073.7272 1952.0294 116.7972 -205883.1383 17849.9108 121.0635 0.0000 34263.9555 -148766.3000 299.2356 -183030.2555 -148665.8687 299.7093 69.4638 102.2304 557759.6832 28.9660 28.0975 PRESSURE: 56480 -171.67 132.69 -31.8304 57.3312 113.396 -79.7117 -126.655 8.77072 33.9271 GPRESSURE: 56480 -77.0016 9.41178 -86.9462 102.043 160.837 11.6235 -121.365 -127.395 10.5964 PRESSAVG: 56480 17.6247 18.1046 21.4927 -36.9558 -101.859 -75.9102 -80.5525 5.09274 82.7889 GPRESSAVG: 56480 22.972 3.7312 21.9482 -34.7702 -106.294 -74.6172 -79.3707 -3.02578 81.1824 TIMING: 56480 CPU: 170.697, 0.0029213/step Wall: 170.697, 0.0029213/step, 0.359905 hours remaining, 204.175781 MB of memory in use. ENERGY: 56480 734.4494 2111.8230 1984.1651 116.3392 -205801.3055 17821.7346 108.6825 0.0000 34201.4633 -148722.6483 298.6899 -182924.1117 -148629.9841 299.2808 -8.1157 31.4772 557574.5283 -0.4817 -0.7131 PRESSURE: 56520 -194.91 -21.0566 159.569 -76.9917 -306.124 -87.383 42.4925 -76.964 142.186 GPRESSURE: 56520 -163.566 -2.96396 171.14 -116.291 -265.914 -67.6812 83.1831 -119.177 157.52 PRESSAVG: 56520 11.7525 12.6093 81.7381 -62.2448 -73.7113 -80.51 -18.168 -34.2994 131.914 GPRESSAVG: 56520 6.30273 22.6641 85.9865 -68.906 -71.3578 -87.7738 -13.4468 -15.6942 133.896 TIMING: 56520 CPU: 170.814, 0.00292777/step Wall: 170.814, 0.00292777/step, 0.360668 hours remaining, 204.175781 MB of memory in use. ENERGY: 56520 747.7804 2012.9869 1972.4829 114.5226 -205707.2201 17619.4549 106.3359 0.0000 34365.2043 -148768.4523 300.1199 -183133.6565 -148667.2535 299.4951 -119.6159 -90.6534 557606.9334 23.3185 22.9470 PRESSURE: 56560 224.19 21.1522 8.17459 -4.34873 -140.644 111.853 -15.5414 1.3905 -259.191 GPRESSURE: 56560 306.692 29.0355 -42.2269 -47.6173 -99.98 32.1143 89.4876 4.30326 -271.512 PRESSAVG: 56560 70.5855 -22.7124 162.615 -60.917 -101.798 -9.1055 86.0736 -60.6452 -39.6297 GPRESSAVG: 56560 71.7283 -19.2211 161.174 -66.8714 -100.146 1.05724 84.9707 -73.5592 -42.6109 TIMING: 56560 CPU: 170.93, 0.00291772/step Wall: 170.93, 0.00291772/step, 0.359399 hours remaining, 204.175781 MB of memory in use. ENERGY: 56560 704.2204 2097.6690 1970.7065 96.4410 -205540.6307 17641.9075 108.8746 0.0000 34131.7212 -148789.0906 298.0808 -182920.8117 -148692.2256 298.8068 -58.5483 -21.5999 557306.5867 -23.6142 -23.6763 PRESSURE: 56600 -383.972 -60.2072 -101.217 -72.7023 -8.85009 234.782 -57.7366 23.543 -75.9324 GPRESSURE: 56600 -282.937 -86.9706 -108.247 78.9805 41.902 232.142 -40.434 19.6476 -126.874 PRESSAVG: 56600 -27.7974 -33.2051 -78.8142 -50.259 31.8247 44.8445 -72.0816 -122.55 11.9358 GPRESSAVG: 56600 -31.4937 -43.5497 -91.1162 -37.7122 32.5498 32.5252 -67.6204 -109.98 14.4388 TIMING: 56600 CPU: 171.046, 0.00290057/step Wall: 171.046, 0.00290056/step, 0.357253 hours remaining, 204.175781 MB of memory in use. ENERGY: 56600 767.1779 2018.8164 1957.5840 93.0324 -205520.4441 17548.1410 114.6478 0.0000 34301.6829 -148719.3618 299.5651 -183021.0447 -148618.3288 299.2854 -156.2514 -122.6364 557094.2685 5.3210 5.1650 PRESSURE: 56640 95.8584 156.415 -98.5847 182.441 -2.12526 137.362 -46.1736 -50.4721 -85.3989 GPRESSURE: 56640 183.379 118.758 -203.264 178.093 21.5578 100.925 -48.2609 -63.9685 -92.2927 PRESSAVG: 56640 84.5696 55.5447 -144.504 61.4185 29.9899 187.209 -81.7974 -8.50827 -206.238 GPRESSAVG: 56640 83.7682 62.0481 -136.514 59.9149 29.7491 194.965 -87.7325 -13.8455 -204.271 TIMING: 56640 CPU: 171.162, 0.00289228/step Wall: 171.162, 0.00289228/step, 0.3562 hours remaining, 204.175781 MB of memory in use. ENERGY: 56640 712.5135 2060.4733 1982.9188 120.8127 -206179.3748 17940.9290 123.4252 0.0000 34584.5274 -148653.7749 302.0353 -183238.3023 -148550.1276 300.2848 2.7781 37.5481 556731.6197 -30.5596 -30.2514 PRESSURE: 56680 -33.7561 -104.018 -96.3474 -16.8229 199.435 96.6701 -89.3977 -51.708 -400.531 GPRESSURE: 56680 -6.56948 -13.42 -126.661 14.4608 273.075 173.808 -64.5626 29.3053 -393.989 PRESSAVG: 56680 -35.9378 22.5767 -16.9672 73.3267 139.669 182.977 12.737 21.4775 -164.813 GPRESSAVG: 56680 -36.3831 16.081 -12.9403 79.5665 139.623 185.748 4.42579 19.3232 -166.09 TIMING: 56680 CPU: 171.278, 0.00290423/step Wall: 171.278, 0.00290423/step, 0.357639 hours remaining, 204.175781 MB of memory in use. ENERGY: 56680 733.5688 2091.9126 1937.2322 113.1468 -206231.8359 18043.2637 115.8948 0.0000 34517.3902 -148679.4268 301.4490 -183196.8170 -148584.0847 300.9200 -78.2843 -42.4944 557182.2136 -20.3606 -20.9497 PRESSURE: 56720 54.2982 -14.9285 8.17125 55.5006 196.747 23.1061 30.2791 -46.7735 15.2461 GPRESSURE: 56720 131.384 -16.0933 77.719 37.5507 171.669 -24.4919 12.5075 -59.6157 68.1834 PRESSAVG: 56720 18.4253 131.806 -22.1588 217.533 245.855 34.6301 -0.730595 -85.6824 -209.966 GPRESSAVG: 56720 19.2625 136.345 -16.8512 210.524 248.216 28.2073 3.72245 -89.7619 -214.644 TIMING: 56720 CPU: 171.395, 0.00291079/step Wall: 171.395, 0.00291079/step, 0.358415 hours remaining, 204.175781 MB of memory in use. ENERGY: 56720 734.5034 2048.9663 1952.5815 116.0343 -206238.3707 18116.6608 102.9576 0.0000 34419.5605 -148747.1064 300.5946 -183166.6669 -148657.9026 299.9043 88.7639 123.7456 557029.4350 18.1047 17.6116 PRESSURE: 56760 171.792 -131.258 56.8107 -100.807 -21.1051 -136.794 93.7621 -55.035 51.2297 GPRESSURE: 56760 190.074 -166.557 20.8065 -122.872 19.3518 -40.5369 43.0413 -129.841 96.245 PRESSAVG: 56760 -9.89845 -106.144 1.46462 -64.5217 118.253 -94.54 32.0115 -76.4207 -36.7723 GPRESSAVG: 56760 -13.2287 -97.4496 -2.03267 -72.4155 120.495 -85.2113 28.5417 -75.1704 -35.8373 TIMING: 56760 CPU: 171.511, 0.00291769/step Wall: 171.511, 0.00291769/step, 0.359232 hours remaining, 204.175781 MB of memory in use. ENERGY: 56760 725.9078 2062.3528 1951.5894 104.9345 -206027.0869 17940.5929 118.7003 0.0000 34317.9577 -148805.0515 299.7073 -183123.0092 -148721.6656 299.9109 67.3055 101.8901 557909.3786 23.8607 23.8098 PRESSURE: 56800 -48.394 112.971 -100.286 125.033 -117.839 -221.915 -39.9512 -30.3641 -200.08 GPRESSURE: 56800 -2.96397 154.024 -44.6178 135.158 -69.1344 -191.968 -121.802 -169.408 -191.74 PRESSAVG: 56800 37.9462 -77.167 -44.6198 -51.3675 -43.464 -121.427 -0.014127 8.28939 -109.306 GPRESSAVG: 56800 38.509 -91.0067 -47.8619 -46.7549 -40.6009 -126.662 5.53285 4.95476 -112.181 TIMING: 56800 CPU: 171.629, 0.00294046/step Wall: 171.629, 0.00294046/step, 0.362004 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: 56800 761.4955 1999.8957 1968.5697 100.6621 -205542.3415 17544.5236 121.6029 0.0000 34122.5419 -148923.0501 298.0006 -183045.5920 -148825.6364 299.5635 -122.1044 -87.9461 558582.6497 -38.2745 -38.0911 PRESSURE: 56840 115.346 -80.5204 -7.10474 -116.346 -10.2804 -238.851 24.5219 -83.2058 -123.746 GPRESSURE: 56840 199.998 22.9402 -23.755 -201.276 43.0486 -224.309 37.0299 -112.473 -147.512 PRESSAVG: 56840 27.7832 -14.7913 -72.8865 -20.7552 164.131 -177.486 -32.6215 -1.81184 -96.8391 GPRESSAVG: 56840 22.1285 -11.2375 -69.7605 -17.0592 164.368 -176.922 -38.5021 1.74572 -91.099 TIMING: 56840 CPU: 171.745, 0.00289833/step Wall: 171.745, 0.00289833/step, 0.356785 hours remaining, 204.175781 MB of memory in use. ENERGY: 56840 736.6336 2065.0074 1992.7771 113.1140 -206378.4723 18070.3728 126.4473 0.0000 34430.3920 -148843.7283 300.6892 -183274.1202 -148753.2974 299.1358 -6.2270 31.8450 557524.8386 31.6917 31.7993 PRESSURE: 56880 84.9773 42.4713 102.511 -72.9147 106.069 -126.561 142.192 -6.93768 -298.161 GPRESSURE: 56880 98.8036 56.2111 66.1127 -65.9199 139.684 -123.689 89.6788 8.56217 -236.932 PRESSAVG: 56880 83.0212 -22.1075 49.9151 -108.27 54.8645 -263.505 89.1664 -118.458 -83.7408 GPRESSAVG: 56880 88.928 -21.2629 39.8042 -112.555 52.3216 -252.401 97.1041 -125.991 -86.4085 TIMING: 56880 CPU: 171.862, 0.00292434/step Wall: 171.862, 0.00292433/step, 0.359953 hours remaining, 204.175781 MB of memory in use. ENERGY: 56880 732.1889 2077.3900 1949.4060 108.8527 -205922.1347 17847.3673 120.5207 0.0000 34308.7597 -148777.6495 299.6269 -183086.4091 -148679.9788 299.5469 -35.7049 0.5186 557769.9000 18.0483 18.2804 PRESSURE: 56920 23.6161 88.9846 -104.335 -24.0809 -21.2665 -50.6379 -93.3776 1.56186 -313.305 GPRESSURE: 56920 13.5238 103.318 -121.672 -10.8296 -2.42391 -64.3291 -50.174 13.5644 -224.874 PRESSAVG: 56920 128.702 126.124 35.2196 1.00835 80.6965 -70.4779 58.7133 22.7388 -191.863 GPRESSAVG: 56920 127.539 123.751 40.7428 3.8291 80.405 -78.62 61.8353 35.0486 -191.653 TIMING: 56920 CPU: 171.978, 0.00290477/step Wall: 171.978, 0.00290477/step, 0.357513 hours remaining, 204.175781 MB of memory in use. ENERGY: 56920 711.5850 2092.0734 1997.2845 113.1454 -205888.8190 17572.2786 116.0718 0.0000 34484.8892 -148801.4911 301.1651 -183286.3803 -148710.5918 299.8713 -103.6518 -71.2582 557616.2223 5.8453 5.4306 PRESSURE: 56960 -133.842 -18.3241 -57.64 -24.5921 -110.901 -96.4937 -44.3345 -165.95 -131.016 GPRESSURE: 56960 -75.8625 80.0537 -65.368 -93.6951 -148.157 -109.063 -30.0925 -185.192 -47.7195 PRESSAVG: 56960 44.4514 76.6461 -0.218352 14.7079 -122.184 -75.2233 20.6682 -81.6006 -68.8326 GPRESSAVG: 56960 46.0849 78.2189 0.542978 15.4658 -125.696 -72.9514 21.2469 -91.3387 -66.7074 TIMING: 56960 CPU: 172.095, 0.00291156/step Wall: 172.095, 0.00291156/step, 0.358316 hours remaining, 204.175781 MB of memory in use. ENERGY: 56960 733.3430 2081.0119 1977.3264 114.6413 -205778.6635 17640.7400 113.4972 0.0000 34292.4698 -148825.6338 299.4847 -183118.1036 -148733.4623 299.9008 -125.2528 -90.5798 557208.2144 -48.8550 -48.7728 PRESSURE: 57000 296.966 -46.0808 -40.7111 -6.79481 108.965 36.2733 -1.11857 39.1432 -66.5232 GPRESSURE: 57000 322.026 50.6714 -45.8025 -62.38 165.039 -119.604 11.3938 3.2235 -50.6836 PRESSAVG: 57000 94.5058 -46.4461 -75.091 -28.4891 70.327 -49.311 -69.2346 -85.1465 -24.7179 GPRESSAVG: 57000 94.3366 -47.5725 -75.5851 -27.5807 71.1506 -56.2143 -76.5179 -79.1479 -25.0726 TIMING: 57000 CPU: 172.212, 0.00292876/step Wall: 172.212, 0.00292876/step, 0.3604 hours remaining, 204.175781 MB of memory in use. ENERGY: 57000 707.3309 2033.6953 1969.6033 99.8212 -205779.5337 17721.8920 99.3603 0.0000 34286.6532 -148861.1775 299.4339 -183147.8307 -148759.1385 299.3053 113.1360 145.4605 556132.6444 46.7049 46.8049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES PRESSURE: 57040 35.3281 -157.006 -168.415 -150.189 121.005 252.211 -95.2072 150.375 248.478 GPRESSURE: 57040 3.17218 -160.919 -122.252 -101.277 195.976 206.726 -115.97 97.4302 308.852 PRESSAVG: 57040 -13.2148 -24.8983 25.2371 5.6032 45.6443 80.1677 103.909 46.3313 55.8155 GPRESSAVG: 57040 -12.9729 -18.6499 33.2627 3.40985 46.9684 86.4271 104.915 45.475 53.0959 TIMING: 57040 CPU: 172.493, 0.00702675/step Wall: 172.493, 0.00702674/step, 0.864601 hours remaining, 204.175781 MB of memory in use. ENERGY: 57040 725.9337 2040.4960 1992.4797 126.9955 -206037.4510 17741.6835 101.2501 0.0000 34351.0523 -148957.5602 299.9963 -183308.6125 -148867.2721 298.9827 134.9370 169.3332 555476.7556 29.4150 29.0304 PRESSURE: 57080 -65.2206 -20.2134 77.0193 -49.1928 -197.555 8.59709 49.5804 -60.2418 325.779 GPRESSURE: 57080 4.00074 -33.5132 78.1922 -50.627 -234.123 26.2974 32.0182 -59.7824 401.495 PRESSAVG: 57080 34.8091 -79.8021 -9.29167 -97.9248 -205.25 97.2761 15.1117 -2.46741 146.7 GPRESSAVG: 57080 36.4629 -81.175 -25.6481 -100.1 -205.498 85.0191 13.5945 0.486757 145.465 TIMING: 57080 CPU: 172.609, 0.00290773/step Wall: 172.609, 0.00290773/step, 0.357748 hours remaining, 204.175781 MB of memory in use. ENERGY: 57080 714.0326 2063.6504 1973.7847 123.4505 -205746.0038 17736.6826 111.3564 0.0000 34077.8690 -148945.1775 297.6105 -183023.0465 -148851.8727 299.2802 21.0011 57.1242 556618.4263 -7.9137 -7.8566 PRESSURE: 57120 171.557 -16.9083 247.979 -2.25297 250.247 136.683 122.391 89.8511 60.1057 GPRESSURE: 57120 244.506 -97.2993 257.446 3.58406 305.712 99.8746 74.9164 163.807 16.6799 PRESSAVG: 57120 3.53268 -49.5276 46.0919 -59.1308 36.8927 26.1714 -25.3706 -19.779 -118.166 GPRESSAVG: 57120 8.94142 -53.9505 55.4208 -43.0205 32.1426 28.7764 -26.0074 -17.5273 -117.467 TIMING: 57120 CPU: 172.725, 0.00289238/step Wall: 172.725, 0.00289238/step, 0.355827 hours remaining, 204.175781 MB of memory in use. ENERGY: 57120 681.4519 2094.1119 1997.7925 112.5848 -206209.6114 17902.9026 103.9073 0.0000 34286.0957 -149030.7648 299.4290 -183316.8605 -148938.4294 298.5017 160.6365 188.9662 556695.4563 -25.9134 -25.4610 PRESSURE: 57160 -223.319 -5.05566 -107.934 44.3242 -65.2231 29.8822 -226.002 -15.4022 -74.7789 GPRESSURE: 57160 -151.787 -66.6477 -166.887 64.7081 -72.2707 43.7328 -86.2064 -5.54734 -33.2805 PRESSAVG: 57160 97.3523 -38.8953 101.201 0.950903 -51.3338 -10.598 -26.2356 -72.9471 12.9127 GPRESSAVG: 57160 89.922 -41.8094 94.1236 -15.7706 -54.4973 3.1169 -14.1169 -86.159 21.6261 TIMING: 57160 CPU: 172.841, 0.00289201/step Wall: 172.841, 0.00289202/step, 0.35575 hours remaining, 204.175781 MB of memory in use. ENERGY: 57160 750.4201 2026.7366 1994.5609 109.2802 -205995.8168 17859.8126 108.3770 0.0000 34096.5849 -149050.0444 297.7740 -183146.6293 -148953.7480 299.1789 -121.1070 -85.7793 557822.6496 19.6437 19.0169 PRESSURE: 57200 14.154 -46.593 -49.2249 42.5123 92.1237 13.2173 -93.9527 -45.369 -81.2177 GPRESSURE: 57200 -22.4756 -93.577 -90.0861 50.6452 159.906 20.077 -95.3891 20.2702 -13.538 PRESSAVG: 57200 -9.19942 -71.5235 -12.5902 -3.28797 83.0219 83.2076 -97.8805 39.3224 7.43657 GPRESSAVG: 57200 -8.53461 -74.5167 -2.78044 -0.261624 90.135 76.1241 -115.995 46.4495 2.01082 TIMING: 57200 CPU: 172.957, 0.00290403/step Wall: 172.957, 0.00290403/step, 0.357195 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: 57200 706.6178 2038.5931 1979.5269 113.8072 -205979.6294 17814.0015 121.9940 0.0000 34210.9003 -148994.1887 298.7723 -183205.0890 -148889.3876 299.1449 8.3533 41.2974 557936.1365 27.0863 27.8704 PRESSURE: 57240 -206.813 -34.8562 -69.5461 43.2659 -162.626 -24.9209 -127.852 -38.449 -196.72 GPRESSURE: 57240 -173.526 -67.7658 -4.00973 50.9806 -148.952 -30.2486 -172.223 -91.6374 -127.656 PRESSAVG: 57240 52.8315 -104.521 -31.4569 -16.8642 26.1136 -104.233 -81.5024 -143.515 -96.9311 GPRESSAVG: 57240 45.0331 -98.6795 -30.0908 -16.4552 32.6307 -109.346 -71.9471 -144.668 -94.7333 TIMING: 57240 CPU: 173.072, 0.00289453/step Wall: 173.072, 0.00289453/step, 0.355995 hours remaining, 204.175781 MB of memory in use. ENERGY: 57240 731.7120 2030.8152 1970.0570 117.2337 -206007.2876 17724.6396 117.6684 0.0000 34186.5881 -149128.5736 298.5600 -183315.1617 -149038.1398 298.3733 -188.7199 -150.0448 558562.0550 -5.9953 -5.6898 PRESSURE: 57280 -363.952 -116.384 91.7419 -7.84664 165.78 -67.8623 35.1807 -80.2813 -101.003 GPRESSURE: 57280 -316.812 -98.8159 108.204 -0.847069 196.15 -84.2557 -22.611 -110.762 -87.8507 PRESSAVG: 57280 -83.4914 -73.5515 -6.43642 26.7491 123.357 -50.7479 -68.0853 -54.1013 -121.203 GPRESSAVG: 57280 -80.7306 -76.6518 -13.6314 32.8874 117.446 -51.619 -71.822 -46.8916 -118.094 TIMING: 57280 CPU: 173.187, 0.00287229/step Wall: 173.187, 0.00287229/step, 0.353227 hours remaining, 204.175781 MB of memory in use. ENERGY: 57280 751.0346 2078.7807 1981.7631 110.8965 -206153.7704 17896.5846 113.0284 0.0000 34112.5848 -149109.0977 297.9137 -183221.6825 -149018.4140 297.8548 -99.7251 -69.5042 558279.5511 -27.1125 -27.1263 PRESSURE: 57320 -118.81 -83.469 75.7759 -3.55834 -22.1007 -104.373 -5.2179 -103.953 -178.037 GPRESSURE: 57320 -41.3333 -58.7532 29.4348 -55.1245 -56.5167 -79.5259 36.9017 -160.883 -125.559 PRESSAVG: 57320 -88.9835 -59.5324 33.6218 31.0526 137.802 -86.3246 -37.872 -100.888 -68.1762 GPRESSAVG: 57320 -82.1432 -61.0089 37.2169 26.2285 134.013 -76.5811 -36.5585 -108.538 -71.5849 TIMING: 57320 CPU: 173.304, 0.00290804/step Wall: 173.304, 0.00290804/step, 0.357592 hours remaining, 204.175781 MB of memory in use. ENERGY: 57320 702.9414 2087.8670 1966.3547 112.5635 -206049.9054 17773.4358 111.4293 0.0000 34157.3305 -149137.9832 298.3045 -183295.3137 -149048.2133 297.9832 -106.3157 -74.4697 557813.9147 -6.4524 -6.5716 PRESSURE: 57360 -134.531 55.0934 56.7094 31.5155 -279.819 -181.175 -55.588 -165.589 -24.7892 GPRESSURE: 57360 -146.432 40.2366 34.6634 30.8391 -238.192 -101.734 -55.0774 -118.854 29.7005 PRESSAVG: 57360 -43.4073 -75.3296 134.961 -52.8818 -65.224 -9.03747 47.5773 5.02323 54.0354 GPRESSAVG: 57360 -50.8606 -67.0713 146.538 -50.7874 -58.972 -9.02257 37.6755 7.59515 55.0141 TIMING: 57360 CPU: 173.42, 0.00290022/step Wall: 173.42, 0.00290022/step, 0.356598 hours remaining, 204.175781 MB of memory in use. ENERGY: 57360 710.9399 2048.0254 1979.8815 118.0317 -205854.1364 17562.9107 109.1882 0.0000 34158.5846 -149166.5745 298.3154 -183325.1591 -149073.0628 297.9016 -146.3798 -118.3081 557600.1063 -18.1987 -18.2729 PRESSURE: 57400 -7.75651 88.39 205.891 -20.4577 -154.126 -54.715 73.4334 -67.6957 94.5882 GPRESSURE: 57400 -4.56014 111.197 209.014 -66.7387 -113.891 -67.1863 79.681 -95.7141 150.158 PRESSAVG: 57400 -112.44 145.993 159.809 85.7064 -65.1948 -105.026 17.3353 -111.358 139.222 GPRESSAVG: 57400 -112.734 139.682 151.264 77.5142 -64.4535 -108.978 34.7836 -115.762 140.385 TIMING: 57400 CPU: 173.535, 0.0028765/step Wall: 173.535, 0.0028765/step, 0.353649 hours remaining, 204.175781 MB of memory in use. ENERGY: 57400 738.1631 2031.9437 1985.1948 104.7201 -206404.5913 17935.7659 107.0818 0.0000 34284.8590 -149216.8629 299.4182 -183501.7219 -149122.7842 298.4348 -22.4313 10.5691 556784.3200 -12.8043 -12.2676 PRESSURE: 57440 88.5359 63.5976 -5.27934 -17.0594 458.382 8.65671 12.4559 65.018 294.752 GPRESSURE: 57440 91.515 63.9301 -27.9404 81.8534 535.847 40.3911 42.3983 70.153 312.508 PRESSAVG: 57440 -30.7643 83.9807 133.188 -28.1342 -48.2602 -35.2616 77.103 -13.4999 -35.7538 GPRESSAVG: 57440 -26.4898 84.0024 142.952 -22.8951 -49.1785 -37.5411 62.0648 -6.41164 -38.9087 TIMING: 57440 CPU: 173.651, 0.00290655/step Wall: 173.651, 0.00290655/step, 0.357311 hours remaining, 204.175781 MB of memory in use. ENERGY: 57440 728.7814 2079.4539 1993.4017 111.7791 -206697.8529 18300.2086 103.2631 0.0000 34159.4919 -149221.4731 298.3233 -183380.9651 -149128.9645 299.1488 280.5568 313.2898 556500.7938 -38.2594 -38.1923 PRESSURE: 57480 -12.3471 151.084 -21.2384 113.825 67.1489 -5.22602 1.7054 -47.0078 194.696 GPRESSURE: 57480 49.5567 103.6 -93.263 148.421 21.3842 -38.0773 52.8702 1.12057 270.659 PRESSAVG: 57480 1.75412 66.8314 -10.6945 10.024 101.925 -65.569 13.9879 -58.1056 32.687 GPRESSAVG: 57480 4.55743 73.1621 -22.9095 8.20594 98.974 -61.1996 18.4168 -69.3774 31.7846 TIMING: 57480 CPU: 173.768, 0.00291582/step Wall: 173.768, 0.00291582/step, 0.358419 hours remaining, 204.175781 MB of memory in use. ENERGY: 57480 692.6380 2042.0509 2021.4492 119.7300 -206459.0220 17881.8835 106.4216 0.0000 34404.0227 -149190.8261 300.4589 -183594.8488 -149096.2416 299.3049 83.1659 113.8667 556848.7501 45.4553 45.1054 PRESSURE: 57520 -12.8862 -13.2671 191.298 -5.57213 301.296 255.789 214.964 76.4005 50.2048 GPRESSURE: 57520 42.4323 -56.844 137.379 62.3648 358.618 223.583 256.08 8.719 39.7639 PRESSAVG: 57520 61.5478 80.9525 -11.4591 61.8326 -35.3906 127.625 20.3126 12.8284 -43.4308 GPRESSAVG: 57520 62.2839 71.276 -16.1706 68.1429 -36.0906 122.994 28.5574 33.7761 -44.7983 TIMING: 57520 CPU: 173.885, 0.00294234/step Wall: 173.885, 0.00294234/step, 0.361646 hours remaining, 204.175781 MB of memory in use. ENERGY: 57520 725.9154 2074.6902 1991.1681 120.5729 -206153.0238 17940.7317 106.9152 0.0000 33962.9955 -149230.0348 296.6073 -183193.0302 -149139.4787 298.5757 112.8715 146.9380 557216.3472 -5.7578 -6.2017 PRESSURE: 57560 -68.9016 5.08608 51.092 27.0917 137.243 176.013 80.0713 -6.87261 -66.673 GPRESSURE: 57560 -21.3661 18.6801 27.1844 20.1562 163.328 156.296 144.584 51.9266 -21.2004 PRESSAVG: 57560 -151.63 -96.0185 36.8345 -77.6076 139.576 94.2442 61.8703 -110.025 37.2702 GPRESSAVG: 57560 -155.58 -85.9181 32.2993 -86.3574 143.435 101.602 62.6079 -116.742 37.3602 TIMING: 57560 CPU: 174.003, 0.00294434/step Wall: 174.003, 0.00294433/step, 0.361859 hours remaining, 204.175781 MB of memory in use. ENERGY: 57560 705.9564 2100.2745 1984.2766 107.7984 -205985.8601 17680.0296 102.1527 0.0000 34111.5750 -149193.7969 297.9049 -183305.3719 -149101.8362 298.1686 0.5561 40.2538 557159.4710 8.4055 8.4053 PRESSURE: 57600 -216.676 56.8386 -208.771 2.62008 -225.462 -60.3102 -233.146 -141.451 119.307 GPRESSURE: 57600 -161.646 63.0583 -127.757 28.2775 -163.667 -21.3525 -214.075 -122.702 108.156 PRESSAVG: 57600 -35.0292 7.89176 -53.2399 -9.24945 -58.1234 131.089 -53.1182 10.9153 26.4 GPRESSAVG: 57600 -35.8045 8.8024 -45.3919 -3.56118 -57.1258 129.019 -57.4685 6.50667 27.0644 TIMING: 57600 CPU: 174.121, 0.00295311/step Wall: 174.121, 0.00295312/step, 0.362905 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: 57600 689.8890 2027.0642 1995.4927 120.7811 -206113.2923 17834.2442 106.9640 0.0000 34184.0399 -149154.8171 298.5377 -183338.8571 -149058.8154 298.7436 -107.6104 -72.3856 557898.4587 -22.2509 -21.9553 PRESSURE: 57640 160.916 145.028 -232.8 114.247 205.898 148.244 -147.944 163.203 48.3699 GPRESSURE: 57640 160.08 152.654 -288.258 108.906 251.25 76.4398 -74.6902 197.902 96.1894 PRESSAVG: 57640 17.3644 75.8038 -112.924 39.1381 -70.1131 88.7284 -87.076 40.9112 35.0379 GPRESSAVG: 57640 18.9808 76.7493 -115.339 38.2871 -72.6267 93.1742 -85.4651 36.6505 35.8306 TIMING: 57640 CPU: 174.241, 0.00298309/step Wall: 174.241, 0.00298309/step, 0.366555 hours remaining, 204.175781 MB of memory in use. ENERGY: 57640 722.1838 2050.1238 1993.7906 117.5399 -206190.2268 17968.6071 112.5507 0.0000 34097.5321 -149127.8989 297.7822 -183225.4310 -149039.1440 297.6300 138.3945 169.1730 557885.6772 -5.9036 -5.9384 PRESSURE: 57680 172.623 120.788 -313.827 82.0744 161.182 80.569 -172.286 229.797 -106.932 GPRESSURE: 57680 195.088 163.329 -269.253 2.3372 159.574 69.5289 -144.141 224.782 -23.9362 PRESSAVG: 57680 70.1075 -5.49464 -201.557 -37.5693 -24.2001 -51.6317 -80.8588 31.9381 88.3928 GPRESSAVG: 57680 70.0475 -8.09301 -203.657 -36.0726 -25.0821 -57.4466 -82.011 37.3937 89.8707 TIMING: 57680 CPU: 174.357, 0.00291922/step Wall: 174.357, 0.00291922/step, 0.358674 hours remaining, 204.175781 MB of memory in use. ENERGY: 57680 765.6787 2005.3976 2006.6558 110.3175 -205937.2745 17870.5004 107.3917 0.0000 33997.5952 -149073.7375 296.9095 -183071.3327 -148981.6407 298.1773 75.6244 110.2416 557497.4521 44.7667 44.9454 PRESSURE: 57720 -69.7628 45.0014 -107.12 -7.53907 -241.809 -15.1678 -67.9783 223.893 3.45854 GPRESSURE: 57720 -36.0786 22.4679 -145.185 70.1239 -158.192 -74.0829 -11.965 205.742 -5.29091 PRESSAVG: 57720 26.8897 149.85 -168.438 100.508 -91.2724 -4.1853 -64.6185 207.414 -43.1787 GPRESSAVG: 57720 31.3528 135.749 -160.92 107.678 -89.3258 -3.73225 -68.8796 203.527 -47.9149 TIMING: 57720 CPU: 174.473, 0.0028928/step Wall: 174.473, 0.0028928/step, 0.355396 hours remaining, 204.175781 MB of memory in use. ENERGY: 57720 713.1178 2091.8253 1999.9389 119.0281 -205743.0399 17605.8426 111.4773 0.0000 34009.2493 -149092.5607 297.0112 -183101.8099 -148994.3424 297.6163 -102.7045 -66.5204 557412.5936 -35.8538 -35.2960 PRESSURE: 57760 22.6823 89.1973 96.8535 54.7839 -144.384 -87.1247 11.7814 1.75768 14.0174 GPRESSURE: 57760 91.041 96.242 117.179 86.5272 -148.956 -107.246 -0.974632 -44.7236 49.5073 PRESSAVG: 57760 103.329 81.402 48.831 45.2155 -142.467 -115.024 20.3556 62.5478 39.0388 GPRESSAVG: 57760 101.545 87.8331 37.5921 38.7095 -146.095 -105.722 32.9296 56.3201 43.4703 TIMING: 57760 CPU: 174.589, 0.00290767/step Wall: 174.589, 0.00290767/step, 0.357191 hours remaining, 204.175781 MB of memory in use. ENERGY: 57760 747.2431 2017.8848 1976.7796 125.1410 -205904.7749 17607.3741 105.1788 0.0000 34112.1988 -149212.9747 297.9103 -183325.1735 -149118.4319 297.2628 -35.8948 -2.8027 557058.0694 -0.0331 -0.3602 PRESSURE: 57800 -93.0884 -73.6644 265.218 -22.7774 -18.3237 -24.8472 94.4553 -51.2492 134.41 GPRESSURE: 57800 -81.0158 14.2194 314.658 -41.3687 62.5902 -11.9105 21.0858 -102.622 134.41 PRESSAVG: 57800 -66.1604 -34.0072 104.54 -23.652 -134.245 -96.0854 -24.7394 -82.3934 173.796 GPRESSAVG: 57800 -67.6545 -22.4101 106.541 -24.1899 -132.274 -106.673 -29.7029 -73.2098 171.813 TIMING: 57800 CPU: 174.705, 0.00289745/step Wall: 174.705, 0.00289745/step, 0.355904 hours remaining, 204.175781 MB of memory in use. ENERGY: 57800 744.0362 2094.9535 2001.9685 107.5056 -206243.8118 17756.5689 120.2363 0.0000 34221.9135 -149196.6294 298.8685 -183418.5429 -149103.1269 297.5097 7.6659 38.6614 556303.0031 -8.8699 -9.3718 PRESSURE: 57840 92.1334 -88.7514 365.86 -18.0528 13.7026 -137.254 167.74 -218.044 321.433 GPRESSURE: 57840 177.241 -155.305 460.321 -36.6036 25.2526 -119.758 60.6421 -219.791 314.023 PRESSAVG: 57840 19.715 -21.1626 180.325 28.4871 -92.7139 -99.6267 -8.65478 -171.162 103.301 GPRESSAVG: 57840 23.4976 -29.5164 189.533 33.2858 -96.8025 -87.1236 -18.2914 -177.502 102.177 TIMING: 57840 CPU: 174.821, 0.00288823/step Wall: 174.821, 0.00288823/step, 0.354738 hours remaining, 204.175781 MB of memory in use. ENERGY: 57840 731.2853 2047.5872 1968.2762 121.9004 -206436.9424 18053.4476 126.8376 0.0000 34163.1294 -149224.4789 298.3551 -183387.6082 -149128.7060 298.7494 142.4229 172.1720 555518.3015 10.1006 9.6239 PRESSURE: 57880 -143.98 -121.11 44.7753 -56.1072 75.7075 80.3806 -125.788 -64.221 -118.026 GPRESSURE: 57880 -111.469 -35.6778 31.0436 44.0761 95.1158 129.911 -28.6477 -138.753 -72.3929 PRESSAVG: 57880 30.3413 -66.9797 202.744 3.19873 55.796 -15.086 6.20971 -129.728 -18.8122 GPRESSAVG: 57880 23.8296 -66.5349 207.771 -2.33056 62.3386 -30.0008 9.19929 -125.906 -17.391 TIMING: 57880 CPU: 174.936, 0.00288164/step Wall: 174.936, 0.00288164/step, 0.353897 hours remaining, 204.175781 MB of memory in use. ENERGY: 57880 738.7177 2033.5975 1975.7103 100.8271 -206521.1479 17947.1839 119.3132 0.0000 34270.6384 -149335.1598 299.2940 -183605.7982 -149238.2731 298.5905 -62.0996 -29.5819 555054.2921 22.4417 22.9257 PRESSURE: 57920 242.187 57.8558 110.347 74.506 121.906 -58.6513 31.8576 -64.3465 -52.0616 GPRESSURE: 57920 268.258 28.2895 107.508 62.8465 175.931 -56.6577 -12.1695 -40.4132 -25.0709 PRESSAVG: 57920 36.6999 -66.6592 160.255 -21.7086 -57.1881 -10.6295 38.2869 -99.3746 -41.1196 GPRESSAVG: 57920 40.5946 -61.6002 151.151 -22.3162 -60.4433 -14.1868 39.5351 -94.9299 -42.3109 TIMING: 57920 CPU: 175.052, 0.00289758/step Wall: 175.052, 0.00289759/step, 0.355823 hours remaining, 204.175781 MB of memory in use. ENERGY: 57920 709.7013 2091.6710 1975.6636 100.9358 -206376.2869 18004.6099 112.7496 0.0000 34091.6174 -149289.3384 297.7306 -183380.9559 -149199.5904 298.6416 104.0106 139.7062 554495.6041 -20.5360 -20.7198 PRESSURE: 57960 63.4888 131.047 -31.9118 121.201 -205.829 -41.6034 -11.4864 61.8737 -61.9111 GPRESSURE: 57960 102.528 166.893 -103.723 106.715 -159.92 -126.631 68.9324 128.599 -38.2172 PRESSAVG: 57960 122.94 98.4743 25.6447 99.0546 -29.6598 0.314004 -0.780734 57.9785 -171.685 GPRESSAVG: 57960 117.319 96.503 18.8814 94.9198 -27.0172 -1.5547 3.40558 59.144 -167.755 TIMING: 57960 CPU: 175.169, 0.00291478/step Wall: 175.169, 0.00291478/step, 0.357903 hours remaining, 204.175781 MB of memory in use. ENERGY: 57960 761.5198 2069.4975 1978.7724 125.2190 -206562.1331 17982.5375 108.1133 0.0000 34301.5732 -149234.9006 299.5642 -183536.4737 -149137.4933 298.9651 -68.0837 -31.8696 554616.8405 -26.1349 -25.8178 WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES PRESSURE: 58000 20.0357 -99.6545 -83.8621 -171.325 -64.5423 -93.5831 13.6586 48.4565 -64.1998 GPRESSURE: 58000 88.0614 1.8089 -88.2546 -212.468 -55.563 -141.646 53.4789 134.856 -36.7465 PRESSAVG: 58000 107.966 45.0899 -0.519297 -3.47711 -66.9607 -136.746 51.3904 7.77372 -17.3979 GPRESSAVG: 58000 111.188 55.7813 9.59921 -7.65579 -65.2119 -138.036 53.8488 12.9517 -23.583 TIMING: 58000 CPU: 175.363, 0.00487433/step Wall: 175.363, 0.00487433/step, 0.598459 hours remaining, 204.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 58000 761.1652 2069.4539 1939.7322 101.9310 -206504.4981 17833.6641 112.2921 0.0000 34398.2505 -149288.0090 300.4085 -183686.2595 -149190.0353 299.2004 -36.2355 -1.4160 555576.8910 7.8691 7.4643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 PRESSURE: 58040 35.9192 100.705 -224.401 11.3906 39.865 -114.36 -108.164 46.4984 -4.0093 GPRESSURE: 58040 114.276 133.188 -309.262 -14.6968 47.7319 -43.0789 -71.6639 -19.3518 26.6289 PRESSAVG: 58040 110.756 83.4203 -154.98 3.56184 33.2133 -126.275 -41.3726 21.597 -63.9204 GPRESSAVG: 58040 107.662 71.4006 -162.564 11.3186 28.37 -116.859 -52.5801 19.7153 -56.7565 TIMING: 58040 CPU: 175.483, 0.00297734/step Wall: 175.483, 0.00297734/step, 0.365518 hours remaining, 204.300781 MB of memory in use. ENERGY: 58040 709.5100 2082.2924 1983.9166 126.5436 -206373.6771 17885.8229 111.5464 0.0000 34205.6259 -149268.4194 298.7262 -183474.0452 -149167.0230 299.1812 23.9250 62.8789 555653.6369 26.6830 26.4252 PRESSURE: 58080 8.12565 -94.5279 -72.1173 -117.888 131.243 -213.678 -48.8568 -156.157 -118.029 GPRESSURE: 58080 66.5725 -46.8632 -172.267 14.6982 142.381 -252.884 3.81429 -122.293 -83.3922 PRESSAVG: 58080 47.8761 24.4133 -175.602 -44.7625 -57.333 -157.43 -105.284 -60.2841 -89.4866 GPRESSAVG: 58080 52.4015 20.5146 -172.794 -42.8649 -56.8172 -165.565 -89.8149 -66.8575 -95.2453 TIMING: 58080 CPU: 175.598, 0.00288895/step Wall: 175.598, 0.00288895/step, 0.354635 hours remaining, 204.300781 MB of memory in use. ENERGY: 58080 725.8927 2089.5014 1957.6698 115.5619 -206250.4789 17755.9581 112.0561 0.0000 34308.1004 -149185.7383 299.6212 -183493.8387 -149085.1508 299.0652 7.1133 41.8537 555953.1581 -32.9812 -33.2204 PRESSURE: 58120 -420.055 -127.124 38.4356 -104.061 246.181 -106.529 25.6644 -96.4018 222.459 GPRESSURE: 58120 -334.838 -109.125 104.465 -51.3623 234.688 -112.656 34.8058 -89.5821 240.81 PRESSAVG: 58120 -136.594 -18.9579 72.9632 -13.921 126.782 -28.2507 78.4213 8.75029 -74.4249 GPRESSAVG: 58120 -139.256 -21.9227 75.1191 -12.3007 121.305 -16.1506 69.1024 2.92186 -68.8356 TIMING: 58120 CPU: 175.714, 0.00289844/step Wall: 175.714, 0.00289844/step, 0.355767 hours remaining, 204.300781 MB of memory in use. ENERGY: 58120 686.2930 2104.7073 1959.1574 117.9780 -206274.1829 17822.0659 111.5033 0.0000 34298.7365 -149173.7415 299.5394 -183472.4781 -149085.4173 298.4616 16.1949 46.8870 555152.7819 -28.0788 -28.9289 PRESSURE: 58160 -128.168 103.55 158.745 122.395 -59.8703 -66.35 158.753 -156.702 145.709 GPRESSURE: 58160 -74.8678 141.285 259.429 198.505 -7.66432 -46.7209 130.527 -189.151 138.203 PRESSAVG: 58160 -101.632 138.65 -12.704 154.987 55.3702 -31.3638 -25.088 -82.9332 185.428 GPRESSAVG: 58160 -98.9013 140.784 -11.2475 151.508 62.3314 -30.3525 -26.946 -71.0054 175.056 TIMING: 58160 CPU: 175.829, 0.00286232/step Wall: 175.829, 0.00286232/step, 0.351301 hours remaining, 204.300781 MB of memory in use. ENERGY: 58160 727.4043 2144.0389 1983.1212 107.6824 -206276.9122 17892.9557 109.7959 0.0000 34130.8339 -149181.0798 298.0731 -183311.9137 -149079.9986 298.8887 -14.1098 18.5569 556012.8084 46.3886 46.1621 PRESSURE: 58200 22.0799 200.758 17.9452 174.461 -171.674 40.8306 54.7936 -29.1922 -142.132 GPRESSURE: 58200 0.159558 129.274 -15.5879 159.147 -110.647 81.8827 63.8006 -49.1309 -87.0262 PRESSAVG: 58200 -35.1599 162.363 -4.91003 161.223 -120.48 24.5208 17.9567 -57.069 63.91 GPRESSAVG: 58200 -39.8539 163.381 -0.854008 168.498 -122.777 20.1823 13.4084 -56.2416 71.7362 TIMING: 58200 CPU: 175.943, 0.00285071/step Wall: 175.943, 0.00285072/step, 0.349846 hours remaining, 204.300781 MB of memory in use. ENERGY: 58200 739.6956 2097.1788 1991.2509 112.2475 -206176.5495 17732.5723 112.7759 0.0000 34210.0939 -149180.7346 298.7653 -183390.8285 -149095.5293 298.8461 -97.2421 -65.8378 555758.1550 -30.5767 -30.2981 PRESSURE: 58240 206.019 232.693 -180.562 223.122 -8.57694 147.747 -173.717 47.8907 397.358 GPRESSURE: 58240 241.578 205.983 -189.745 192.128 89.487 108.535 -152.33 -17.0696 362.084 PRESSAVG: 58240 22.6217 108.586 -66.0371 77.2068 -85.1055 120.573 -45.8092 29.4338 52.9943 GPRESSAVG: 58240 26.6045 110.532 -72.155 71.372 -83.9069 121.976 -39.4563 14.7119 48.2922 TIMING: 58240 CPU: 176.058, 0.00287965/step Wall: 176.058, 0.00287965/step, 0.353365 hours remaining, 204.300781 MB of memory in use. ENERGY: 58240 725.6819 2100.9544 1997.5198 114.8971 -206411.3494 18115.7472 116.2493 0.0000 34099.0351 -149141.2646 297.7954 -183240.2996 -149046.4981 299.3084 198.2664 231.0496 554850.4801 -3.1632 -3.0034 PRESSURE: 58280 120.306 66.0802 2.01523 93.9591 96.5221 -2.92113 -13.2565 -110.806 81.8757 GPRESSURE: 58280 88.4506 133.075 -56.9063 73.3803 177.705 0.859543 29.2373 -111.068 138.389 PRESSAVG: 58280 91.6568 19.5705 -31.0884 35.9541 -38.767 61.9508 -36.8292 -40.8025 137.244 GPRESSAVG: 58280 90.4234 35.4221 -29.2553 35.3469 -39.9035 55.9063 -48.5 -32.1799 139.691 TIMING: 58280 CPU: 176.174, 0.00291762/step Wall: 176.174, 0.00291762/step, 0.357992 hours remaining, 204.300781 MB of memory in use. ENERGY: 58280 726.3978 2105.4107 1961.5141 120.6517 -206398.2578 17969.6208 107.0319 0.0000 34265.0074 -149142.6233 299.2448 -183407.6307 -149045.2657 299.4090 99.5680 134.8482 554943.1914 63.3780 63.4038 PRESSURE: 58320 -226.341 -13.0384 -23.648 42.538 -311.169 -95.9222 -75.4371 -170.254 -282.661 GPRESSURE: 58320 -175.864 0.0658327 -29.5544 69.0022 -331.684 -106.846 11.2218 -102.94 -207.34 PRESSAVG: 58320 -51.5605 -26.1744 -11.634 12.9528 -42.4659 -59.5838 -41.4088 -151.807 10.1277 GPRESSAVG: 58320 -50.0726 -33.9323 -3.47367 10.0352 -46.0502 -63.6663 -37.3016 -147.312 12.0935 TIMING: 58320 CPU: 176.29, 0.00288772/step Wall: 176.29, 0.00288772/step, 0.354292 hours remaining, 204.300781 MB of memory in use. ENERGY: 58320 732.9257 2123.3751 1997.5167 106.2131 -205811.1692 17420.3189 105.8028 0.0000 34209.3513 -149115.6655 298.7588 -183325.0168 -149028.8323 298.3711 -273.3903 -238.2960 556965.5927 -27.9662 -28.0098 PRESSURE: 58360 -295.776 -96.1536 -21.6402 -73.0262 -5.86085 -18.0208 -14.239 11.438 -269.824 GPRESSURE: 58360 -302.153 -102.404 -37.3427 -130.201 10.6165 51.3113 -88.9826 59.3604 -173.794 PRESSAVG: 58360 -88.2011 -97.0208 78.5181 -51.2225 -39.1979 -91.5933 44.8836 -119.582 75.5545 GPRESSAVG: 58360 -85.3824 -111.945 65.4387 -54.8664 -35.2499 -75.8855 47.3427 -128.885 67.565 TIMING: 58360 CPU: 176.407, 0.00291423/step Wall: 176.407, 0.00291423/step, 0.357512 hours remaining, 204.300781 MB of memory in use. ENERGY: 58360 748.5027 2066.6610 2003.7274 124.1235 -205911.6358 17648.4264 110.3762 0.0000 34068.1630 -149141.6559 297.5257 -183209.8188 -149044.0159 298.2243 -190.4870 -155.1101 556369.3136 -17.2815 -17.6891 PRESSURE: 58400 -294.383 65.3021 -105.128 72.3355 164.051 127.862 32.3407 135.694 -61.1801 GPRESSURE: 58400 -200.453 36.063 -112.638 117.544 177.071 60.2055 64.1552 163.225 -67.8209 PRESSAVG: 58400 -16.9851 -99.2479 -120.259 -100.314 95.5252 109.278 -48.3286 132.637 62.3932 GPRESSAVG: 58400 -17.3849 -90.1539 -111.384 -91.8109 94.1571 100.32 -54.0452 126.642 65.269 TIMING: 58400 CPU: 176.522, 0.00289433/step Wall: 176.522, 0.00289433/step, 0.355038 hours remaining, 204.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 58400 731.4333 2112.4089 1970.9300 123.4544 -205936.4911 17630.5073 114.3998 0.0000 34057.6805 -149195.6769 297.4342 -183253.3574 -149095.1410 297.5748 -63.8373 -30.4012 556035.9813 46.9778 47.3470 PRESSURE: 58440 -93.3806 -10.0314 -26.1875 41.8659 -3.05457 105.086 135.338 186.702 -47.4951 GPRESSURE: 58440 -75.3915 78.3724 -58.6069 4.91676 68.3457 18.3967 187.014 100.602 -28.1185 PRESSAVG: 58440 -88.3014 -53.7091 -84.8255 -13.3256 -65.7984 71.5513 87.0641 98.6028 -11.3205 GPRESSAVG: 58440 -95.3549 -59.3226 -88.5133 -20.5548 -56.2949 70.0908 99.7813 103.511 -14.6926 TIMING: 58440 CPU: 176.639, 0.00292092/step Wall: 176.639, 0.00292092/step, 0.358267 hours remaining, 204.300781 MB of memory in use. ENERGY: 58440 755.5533 2097.5061 1964.8725 104.1695 -206291.8070 17794.8786 114.3743 0.0000 34354.5933 -149105.8594 300.0272 -183460.4527 -149012.9651 298.6987 -47.9768 -11.7214 555559.4251 -55.1401 -55.4475 PRESSURE: 58480 -223.745 -1.47737 -196.131 51.5204 308.395 116.494 -88.7405 181.159 -132.6 GPRESSURE: 58480 -140.678 -0.291014 -95.9118 20.6628 270.862 44.7688 -101.38 196.566 -90.0874 PRESSAVG: 58480 29.7151 9.03014 -147.724 62.7807 152.096 -2.38205 -12.175 90.1208 -213.526 GPRESSAVG: 58480 30.7072 6.87914 -152.703 69.5137 141.581 -4.01591 -7.24765 93.5432 -203.704 TIMING: 58480 CPU: 176.755, 0.0029038/step Wall: 176.755, 0.0029038/step, 0.356135 hours remaining, 204.300781 MB of memory in use. ENERGY: 58480 709.7733 2035.7890 1987.1019 114.6008 -206270.6326 17798.8194 114.9630 0.0000 34370.6971 -149138.8881 300.1678 -183509.5852 -149039.8306 298.9448 -15.9836 13.3655 555833.0087 -10.5713 -10.4720 PRESSURE: 58520 -31.4293 -168.621 39.4347 -91.1192 184.562 48.6561 -0.846786 68.1294 -29.8154 GPRESSURE: 58520 -20.9634 -253.818 -33.2236 -37.0837 287.191 -90.4937 8.38275 91.7608 -50.2504 PRESSAVG: 58520 -230.325 -81.0048 8.93476 -17.3251 185.375 32.3553 58.1322 80.6186 24.9495 GPRESSAVG: 58520 -233.523 -80.9554 8.19108 -22.1842 190.75 32.6832 54.4233 85.3891 23.1097 TIMING: 58520 CPU: 176.871, 0.00288953/step Wall: 176.871, 0.00288953/step, 0.354353 hours remaining, 204.300781 MB of memory in use. ENERGY: 58520 727.1464 2039.8385 1981.1713 122.6061 -206294.0650 18000.2785 118.7514 0.0000 34150.1241 -149154.1487 298.2415 -183304.2729 -149050.7945 298.5550 41.1059 71.9923 555813.8551 -6.6668 -6.5543 PRESSURE: 58560 156.535 -104.43 81.9011 -55.2968 281.515 124.936 2.25183 88.5284 92.5395 GPRESSURE: 58560 212.003 -31.8005 122.651 -43.5139 290.152 133.05 -6.73104 104.455 140.093 PRESSAVG: 58560 15.188 -57.7347 61.0267 16.8601 97.1353 14.0742 -7.9809 14.2138 -17.1291 GPRESSAVG: 58560 22.4298 -48.9401 69.4567 13.4374 90.4094 20.3565 -16.8826 11.538 -16.53 TIMING: 58560 CPU: 176.99, 0.0029825/step Wall: 176.99, 0.0029825/step, 0.36572 hours remaining, 204.300781 MB of memory in use. ENERGY: 58560 678.1628 2082.9519 1978.7285 115.7532 -206326.7611 18060.6009 108.3860 0.0000 34211.7210 -149090.4568 298.7795 -183302.1777 -148997.4076 298.4503 176.8630 214.0827 555341.0873 31.7314 32.1031 PRESSURE: 58600 52.0337 -19.1976 -21.3946 -33.7371 -78.5719 73.1403 -29.276 -54.8438 -18.6896 GPRESSURE: 58600 91.8492 -96.2775 -41.5642 -47.0923 18.8146 73.2013 -26.5112 -41.8674 -42.6211 PRESSAVG: 58600 36.3425 -68.5908 -63.2642 -56.2691 -26.8403 43.4574 -100.435 -55.5905 37.2414 GPRESSAVG: 58600 30.8488 -80.8756 -56.1724 -56.8889 -16.2413 41.4365 -102.335 -61.9301 32.767 TIMING: 58600 CPU: 177.109, 0.00297156/step Wall: 177.109, 0.00297156/step, 0.364347 hours remaining, 204.300781 MB of memory in use. ENERGY: 58600 734.4912 2071.2036 1971.3650 106.8016 -206190.8436 17827.2416 117.2604 0.0000 34304.0998 -149058.3805 299.5862 -183362.4803 -148967.9193 299.4859 -15.0759 22.6809 555520.6674 15.5812 15.7915 PRESSURE: 58640 -75.9476 -12.8228 211.077 -118.186 52.1028 124.698 206.612 -11.0544 72.9084 GPRESSURE: 58640 -30.0682 50.1468 178.304 -71.2617 77.5718 215.834 254.358 -19.437 111.579 PRESSAVG: 58640 -13.3122 -81.4087 119.894 -138.177 -28.2137 131.294 105.397 4.13091 35.2968 GPRESSAVG: 58640 -11.0391 -76.2597 107.393 -133.369 -36.3779 131.75 111.674 8.7805 40.7145 TIMING: 58640 CPU: 177.229, 0.00300463/step Wall: 177.229, 0.00300463/step, 0.368367 hours remaining, 204.300781 MB of memory in use. ENERGY: 58640 728.6079 2080.4586 1978.2685 118.2748 -206108.9170 17746.5264 122.7581 0.0000 34227.9334 -149106.0893 298.9211 -183334.0227 -149010.6209 299.6739 16.3545 53.0277 554916.6594 -2.0763 -2.2342 PRESSURE: 58680 -314.203 -6.22537 -75.5036 -108.034 45.3173 101.219 -33.6999 -37.5283 -55.9108 GPRESSURE: 58680 -230.08 -16.9763 -52.9077 -109.46 32.4273 37.0307 -54.5777 -7.94767 -18.1659 PRESSAVG: 58680 -57.1935 56.3454 95.8958 -65.5748 7.13568 -3.36009 127.144 -145.283 83.6144 GPRESSAVG: 58680 -55.0981 68.7734 95.6765 -69.1403 4.64968 0.33071 133.87 -146.945 84.5206 TIMING: 58680 CPU: 177.345, 0.00290574/step Wall: 177.345, 0.00290574/step, 0.356212 hours remaining, 204.300781 MB of memory in use. ENERGY: 58680 740.1313 2059.5188 1992.0254 107.4118 -206124.3301 17683.1995 113.6365 0.0000 34349.6974 -149078.7095 299.9845 -183428.4069 -148983.4226 299.6867 -108.2653 -71.9396 555664.9091 11.1855 11.3574 PRESSURE: 58720 -135.525 -2.85441 -30.7176 -75.3133 -108.534 -57.5446 19.5911 -86.9236 -341.166 GPRESSURE: 58720 -123.844 -20.4838 46.8029 -127.293 -101.08 19.5238 5.89743 -138.372 -261.762 PRESSAVG: 58720 -49.9829 39.8274 -63.8085 -43.2018 124.066 50.1504 -15.2523 -52.015 -76.7377 GPRESSAVG: 58720 -56.1477 25.7306 -63.3132 -34.8551 129.923 32.7287 -13.8443 -41.1275 -76.5711 TIMING: 58720 CPU: 177.462, 0.00291361/step Wall: 177.462, 0.00291362/step, 0.357144 hours remaining, 204.300781 MB of memory in use. ENERGY: 58720 748.2345 2090.1541 1977.7389 113.2349 -206029.2750 17537.1898 109.1258 0.0000 34371.2115 -149082.3857 300.1723 -183453.5971 -148982.3318 299.1495 -195.0750 -162.2289 555243.8874 -0.8848 -0.9318 PRESSURE: 58760 -13.721 -118.194 -193.684 -150.249 10.9569 -35.3643 -110.061 24.8138 -182.55 GPRESSURE: 58760 30.337 -106.485 -191.883 -142.181 72.9186 -19.8916 -127.169 26.8323 -187.47 PRESSAVG: 58760 -40.617 -86.3871 -100.759 -136.356 12.8691 -52.0183 -22.333 -17.1704 -28.9534 GPRESSAVG: 58760 -35.1453 -71.1482 -103.203 -142.501 13.3124 -38.1119 -25.0562 -23.9479 -33.7615 TIMING: 58760 CPU: 177.579, 0.00292979/step Wall: 177.579, 0.00292979/step, 0.359095 hours remaining, 204.300781 MB of memory in use. ENERGY: 58760 750.9350 2048.8239 1978.5676 122.9768 -205931.7561 17526.3540 111.2674 0.0000 34277.2214 -149115.6100 299.3515 -183392.8314 -149015.5908 300.0129 -61.7713 -28.0715 555296.6884 -18.9004 -18.5315 PRESSURE: 58800 8.61555 36.0299 -109.143 71.8431 41.4216 -31.93 -59.578 16.689 10.5319 GPRESSURE: 58800 80.5966 -34.2147 -193.607 77.6826 109.237 30.2849 16.2277 9.64811 -21.4448 PRESSAVG: 58800 -26.9341 -117.93 -192.663 -124.851 64.6535 44.0666 -124.148 86.3004 39.1831 GPRESSAVG: 58800 -31.0944 -120.859 -183.518 -123.31 60.1955 49.8799 -126.11 73.4576 46.9136 TIMING: 58800 CPU: 177.695, 0.00289756/step Wall: 177.695, 0.00289756/step, 0.355112 hours remaining, 204.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 58800 746.4997 2105.9245 1976.9640 114.9662 -206153.9794 17721.2189 114.5205 0.0000 34251.2251 -149122.6603 299.1245 -183373.8855 -149021.2802 298.9268 20.1897 56.1295 555286.2768 25.6342 25.3382 PRESSURE: 58840 -43.1955 -137.148 -158.428 -91.3976 7.37732 -239.815 -132.95 -198.242 -16.5602 GPRESSURE: 58840 15.2121 -79.0413 -154.028 -88.9798 51.766 -254.15 -102.611 -140.307 -12.3228 PRESSAVG: 58840 15.1183 9.20972 -155.75 70.2079 -39.508 -136.279 -125.98 -93.5404 1.15565 GPRESSAVG: 58840 16.5317 0.644055 -154.932 72.97 -34.2765 -138.007 -143.051 -86.7283 -6.18011 TIMING: 58840 CPU: 177.812, 0.00293288/step Wall: 177.812, 0.00293288/step, 0.359408 hours remaining, 204.300781 MB of memory in use. ENERGY: 58840 724.9293 1977.0921 1981.9598 116.7032 -206015.1747 17755.9132 116.8529 0.0000 34287.0084 -149054.7158 299.4370 -183341.7242 -148956.3162 298.8559 -17.4595 18.2184 555432.0086 -7.7447 -7.9750 PRESSURE: 58880 162.496 149.141 -97.4223 160.296 -145.283 9.93598 -42.1459 26.9318 64.7575 GPRESSURE: 58880 245.171 123.897 -141.397 160.47 -174.382 -14.6781 -24.1602 100.648 110.507 PRESSAVG: 58880 87.6843 -4.09499 -124.259 17.3637 -24.4238 -83.1795 -93.5136 -64.2342 -92.1044 GPRESSAVG: 58880 89.6377 -1.60017 -124.764 16.2322 -27.2144 -89.9272 -82.5566 -53.0885 -91.1192 TIMING: 58880 CPU: 177.93, 0.00292703/step Wall: 177.93, 0.00292703/step, 0.358658 hours remaining, 204.300781 MB of memory in use. ENERGY: 58880 710.6691 2062.9794 2001.6840 128.7431 -206541.4506 18001.5845 105.7974 0.0000 34416.1149 -149113.8781 300.5645 -183529.9930 -149023.3047 299.2638 27.3236 60.4317 556035.0468 -9.6147 -9.5653 PRESSURE: 58920 163.653 -70.4409 -240.309 -124.548 -85.4009 164.018 -216.69 54.6083 205.889 GPRESSURE: 58920 225.038 -83.7451 -233.976 -190.818 -69.1988 79.9585 -123.805 110.962 223.092 PRESSAVG: 58920 53.7042 -14.0547 -199.281 -24.7196 -65.5132 48.8051 -155.468 28.1295 120.622 GPRESSAVG: 58920 53.8738 -12.5454 -199.159 -27.8878 -65.5459 46.3322 -143.393 23.409 119.951 TIMING: 58920 CPU: 178.047, 0.00294021/step Wall: 178.047, 0.00294021/step, 0.360242 hours remaining, 204.300781 MB of memory in use. ENERGY: 58920 733.4492 2054.6147 1972.9893 114.6070 -206430.7977 17925.3814 105.9836 0.0000 34352.6295 -149171.1430 300.0101 -183523.7725 -149083.2510 299.7216 94.7139 126.3106 555557.6531 36.2710 36.0930 PRESSURE: 58960 -28.2827 -119.845 -0.29666 -224.652 -82.0544 87.2616 11.3792 -123.981 63.1468 GPRESSURE: 58960 -21.1177 -89.0301 15.784 -210.605 -21.067 31.5242 -33.8828 -168.981 98.917 PRESSAVG: 58960 -71.7534 20.322 -6.27542 -68.6559 -84.0354 165.99 21.7817 -3.95187 22.1784 GPRESSAVG: 58960 -78.5012 26.6072 -12.8938 -70.5781 -86.0623 167.683 9.34039 -9.72951 29.6345 TIMING: 58960 CPU: 178.165, 0.00294137/step Wall: 178.165, 0.00294137/step, 0.360351 hours remaining, 204.300781 MB of memory in use. ENERGY: 58960 735.6562 2054.7321 1981.1146 111.7804 -205983.0550 17706.5829 110.8540 0.0000 34062.2648 -149220.0699 297.4742 -183282.3347 -149121.9369 298.3223 -15.7301 18.9108 556564.0021 -44.5368 -44.9763 PRESSURE: 59000 129.878 -149.357 2.83355 -174.051 306.431 99.2424 -31.6734 -84.8221 -111.697 GPRESSURE: 59000 189.108 -80.1511 -10.2865 -206.716 288.861 91.6484 -4.40222 -57.9543 -61.8953 PRESSAVG: 59000 56.4155 -90.5213 30.3998 -153.788 -33.2372 191.553 5.0509 -28.0144 -20.9707 GPRESSAVG: 59000 59.689 -95.3015 38.1582 -150.758 -36.3614 201.324 -5.07553 -25.0406 -20.5578 TIMING: 59000 CPU: 178.283, 0.00295184/step Wall: 178.283, 0.00295184/step, 0.3616 hours remaining, 204.300781 MB of memory in use. ENERGY: 59000 727.4449 2045.8634 1968.4825 113.0652 -206310.9187 17884.5210 121.8993 0.0000 34239.3819 -149210.2604 299.0210 -183449.6423 -149105.2015 298.0295 108.2039 138.6912 556007.1785 0.7359 0.9233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE Equilibration.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 -149.52 -146.134 22.7489 -79.1039 191.937 -128.472 48.6437 -172.972 -73.5973 GPRESSURE: 59040 -115.467 -227.103 -12.68 -82.8184 166.846 -98.3565 47.9943 -109.052 26.9088 PRESSAVG: 59040 -54.8744 -189.782 34.7878 -176.306 134.585 -42.7666 31.0685 -156.678 96.0028 GPRESSAVG: 59040 -58.8154 -181.338 23.3372 -181.49 142.028 -54.2783 49.1713 -156.804 92.0861 TIMING: 59040 CPU: 178.567, 0.00710968/step Wall: 178.567, 0.00710968/step, 0.870857 hours remaining, 204.300781 MB of memory in use. ENERGY: 59040 772.8495 2061.8141 2005.3309 124.3036 -206500.4551 18027.5893 110.4975 0.0000 34187.8375 -149210.2328 298.5709 -183398.0703 -149116.0279 299.0952 -10.3935 26.0960 556882.6798 58.5710 58.4331 PRESSURE: 59080 72.8556 -14.4461 -104.473 93.5233 69.6596 -138.535 -90.7473 -19.6647 264.19 GPRESSURE: 59080 142.265 -18.9385 -110.772 51.2597 85.1519 -201.121 -110.989 -54.6442 292.183 PRESSAVG: 59080 -68.656 -52.204 -10.043 41.416 5.16668 -23.0508 13.9791 13.927 -50.5184 GPRESSAVG: 59080 -65.6177 -60.5052 -1.03534 47.6629 1.30434 -25.5973 6.55809 20.5434 -50.2901 TIMING: 59080 CPU: 178.684, 0.00292438/step Wall: 178.684, 0.00292438/step, 0.358172 hours remaining, 204.300781 MB of memory in use. ENERGY: 59080 726.2532 1990.7840 1957.5292 121.3250 -206550.1115 18094.6785 106.2987 0.0000 34300.0653 -149253.1778 299.5510 -183553.2431 -149152.5568 298.6421 135.5684 173.1999 557300.7991 -38.0026 -38.2012 PRESSURE: 59120 69.9973 -81.8166 -67.5471 79.4588 8.71807 2.53975 -16.4202 250.087 -34.7992 GPRESSURE: 59120 107.278 -98.5618 -79.5765 89.2187 71.3542 77.9681 -102.845 162.677 -24.9344 PRESSAVG: 59120 15.3381 -83.6277 -81.2408 57.8663 149.037 -123.521 -49.7172 75.3666 37.9075 GPRESSAVG: 59120 16.6434 -87.4069 -86.844 53.503 147.746 -113.678 -44.0068 70.2031 36.807 TIMING: 59120 CPU: 178.801, 0.00291327/step Wall: 178.801, 0.00291328/step, 0.356779 hours remaining, 204.300781 MB of memory in use. ENERGY: 59120 727.3603 2032.9228 1961.9881 116.0850 -206425.8578 17979.3255 114.2424 0.0000 34302.5379 -149191.3959 299.5726 -183493.9338 -149090.3137 300.0490 14.6387 51.2327 557576.3543 67.4276 67.0656 PRESSURE: 59160 -216.08 -135.395 55.553 -50.3756 -107.611 -125.901 58.7866 75.9153 -111.724 GPRESSURE: 59160 -214.528 -92.0883 104.3 -170.97 -50.4533 -116.35 67.7046 60.8856 -56.6183 PRESSAVG: 59160 -60.9419 -158.431 21.8861 -33.9105 64.8 -86.4778 58.1473 141.155 -70.2765 GPRESSAVG: 59160 -57.4568 -150.496 28.2367 -34.1586 61.1593 -85.3502 50.8422 141.861 -69.0307 TIMING: 59160 CPU: 178.917, 0.00290855/step Wall: 178.917, 0.00290855/step, 0.356168 hours remaining, 204.300781 MB of memory in use. ENERGY: 59160 739.7372 2045.4406 1987.3391 133.4523 -206456.7734 17939.5643 113.5286 0.0000 34357.0895 -149140.6218 300.0490 -183497.7113 -149051.5018 299.9511 -145.1384 -107.1997 557602.7549 -22.1395 -21.7761 PRESSURE: 59200 150.878 -231.309 115.366 -235.729 144.446 -110.415 24.2473 -42.6046 126.046 GPRESSURE: 59200 197.255 -113.467 97.5272 -264.293 160.57 -132.26 21.8758 29.5185 171.373 PRESSAVG: 59200 54.2812 -128.917 17.2904 -96.3624 -4.94692 -108.785 -37.6079 23.6605 7.6684 GPRESSAVG: 59200 49.7741 -129.917 9.28073 -89.9525 1.17854 -118.382 -33.8017 20.8189 7.0653 TIMING: 59200 CPU: 179.033, 0.00288706/step Wall: 179.033, 0.00288706/step, 0.353505 hours remaining, 204.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 59200 739.1701 2059.3508 1974.4609 110.3728 -206338.5238 18146.4565 122.6449 0.0000 34085.9461 -149100.1218 297.6810 -183186.0679 -149001.8842 299.0511 140.4567 176.3992 557290.3492 19.0009 19.3393 PRESSURE: 59240 -223.252 54.9003 30.1718 21.936 -395.165 52.9616 -101.176 -3.48431 -273.98 GPRESSURE: 59240 -149.49 12.6001 -35.2255 -3.9679 -400.115 47.9031 -9.93192 111.983 -249.477 PRESSAVG: 59240 17.424 -98.6435 -2.76687 -124.61 -26.5256 -78.6953 -111.075 -72.799 -96.0924 GPRESSAVG: 59240 21.8393 -100.804 1.79088 -129.037 -32.7506 -72.3648 -110.198 -73.6385 -92.9149 TIMING: 59240 CPU: 179.149, 0.00290897/step Wall: 179.149, 0.00290897/step, 0.356155 hours remaining, 204.300781 MB of memory in use. ENERGY: 59240 729.7850 1989.3304 1997.8898 119.4160 -205775.7313 17554.3637 124.3854 0.0000 34125.2376 -149135.3235 298.0242 -183260.5611 -149043.4608 298.6055 -297.4659 -266.3608 558531.4314 -35.0646 -34.6088 PRESSURE: 59280 -363.324 -60.0667 98.8344 17.919 -336.659 89.3687 -62.5791 -21.0374 -93.8816 GPRESSURE: 59280 -279.075 -31.5223 115.597 60.5158 -406.061 130.705 -113.36 -25.3767 -10.0954 PRESSAVG: 59280 8.03713 -73.6507 53.2536 -50.0427 -45.2174 82.3549 -95.4528 -10.5266 14.1768 GPRESSAVG: 59280 6.56106 -85.1707 59.2553 -39.2484 -38.9796 90.5033 -100.144 -8.43054 10.1166 TIMING: 59280 CPU: 179.265, 0.00288943/step Wall: 179.265, 0.00288943/step, 0.353731 hours remaining, 204.300781 MB of memory in use. ENERGY: 59280 767.4847 2017.0841 1994.9426 115.1515 -205916.9552 17471.6058 121.5969 0.0000 34351.7061 -149077.3836 300.0020 -183429.0897 -148990.4637 299.2290 -264.6216 -231.7438 557562.5473 -7.6678 -7.4340 PRESSURE: 59320 31.5286 -151.093 137.01 -51.1795 38.3071 65.324 -23.6843 -53.2421 -42.8975 GPRESSURE: 59320 74.1858 -140.133 99.6967 -76.5285 75.1425 163.57 15.2069 -42.3062 -17.5956 PRESSAVG: 59320 -56.6556 -67.6806 108.428 20.12 -68.4758 167.571 -66.4802 62.8034 211.656 GPRESSAVG: 59320 -60.7652 -57.4957 107.984 20.0474 -65.4253 162.114 -66.2067 56.3344 212.128 TIMING: 59320 CPU: 179.381, 0.00290343/step Wall: 179.381, 0.00290343/step, 0.355412 hours remaining, 204.300781 MB of memory in use. ENERGY: 59320 715.7174 2056.3503 1980.3249 115.8269 -205860.3549 17709.6488 109.0825 0.0000 34158.7306 -149014.6737 298.3167 -183173.4042 -148918.6486 299.1270 8.9794 43.9109 557563.2778 28.8416 28.6458 PRESSURE: 59360 -62.8183 -361.368 -113.601 -238.543 -227.906 114.088 -189.115 21.1727 -139.299 GPRESSURE: 59360 -93.6026 -341.908 -71.8185 -139.594 -236.927 168.586 -249.605 -27.7795 -10.2759 PRESSAVG: 59360 35.9397 -103.176 -42.2043 10.4293 29.8204 65.7809 -157.567 -58.026 -57.7112 GPRESSAVG: 59360 34.1501 -110.865 -54.0816 6.58463 24.0788 62.4286 -152.979 -52.7584 -50.6679 TIMING: 59360 CPU: 179.497, 0.00291838/step Wall: 179.497, 0.00291838/step, 0.35721 hours remaining, 204.300781 MB of memory in use. ENERGY: 59360 747.2095 2028.2162 1978.3654 112.3620 -206013.2792 17709.7335 109.8631 0.0000 34339.7612 -148987.7680 299.8977 -183327.5293 -148892.2408 299.6710 -143.3412 -113.6019 557969.0679 2.6830 2.5203 PRESSURE: 59400 -45.8517 -24.8033 72.0277 18.0943 130.519 -75.2358 90.7505 -43.8029 440.385 GPRESSURE: 59400 5.74654 -37.302 64.9663 97.1774 209.232 -62.3477 -35.1642 -8.97537 410.884 PRESSAVG: 59400 -106.33 -117.952 53.8044 -24.1481 -132.618 -61.3334 27.447 -75.403 95.2451 GPRESSAVG: 59400 -101.094 -115.579 53.0589 -23.2687 -127.758 -65.2313 30.8399 -63.5967 86.4942 TIMING: 59400 CPU: 179.614, 0.0029102/step Wall: 179.614, 0.00291021/step, 0.356177 hours remaining, 204.300781 MB of memory in use. ENERGY: 59400 717.1705 2101.9535 1992.1418 118.9922 -206374.0398 18022.2378 114.5290 0.0000 34411.8263 -148895.1886 300.5270 -183307.0149 -148804.6435 300.8338 175.0173 208.6209 556979.4480 -47.9011 -47.4526 PRESSURE: 59440 59.6051 -31.4451 -91.2596 -34.4183 -51.9057 17.3243 38.2908 147.621 124.805 GPRESSURE: 59440 67.8602 20.2454 -92.0394 -51.5594 -17.2362 -24.8788 10.4452 153.357 188.865 PRESSAVG: 59440 57.4187 60.2503 -105.383 68.6155 -140.15 20.2396 -12.0919 101.777 77.6491 GPRESSAVG: 59440 57.7869 58.5614 -97.1357 62.8651 -142.974 25.4777 -13.7371 93.1357 81.4851 TIMING: 59440 CPU: 179.731, 0.00293045/step Wall: 179.731, 0.00293045/step, 0.358622 hours remaining, 204.300781 MB of memory in use. ENERGY: 59440 744.7711 2032.2423 1990.4438 111.5050 -206512.6619 18072.0022 108.4185 0.0000 34471.8749 -148981.4040 301.0515 -183453.2789 -148887.7359 299.6858 44.1681 79.8295 556897.4084 -1.6940 -1.2340 PRESSURE: 59480 94.1716 45.7341 -101.822 0.646459 -173.374 -174.233 -9.48452 -63.651 137.588 GPRESSURE: 59480 166.005 63.3976 -55.9289 8.98764 -137.86 -190.181 19.7555 -66.0718 125.759 PRESSAVG: 59480 58.0284 35.463 -35.7065 15.393 -144.144 -236.104 83.5869 -104.725 128.67 GPRESSAVG: 59480 60.589 43.6444 -48.3283 14.6102 -148.17 -230.184 88.7327 -101.648 129.392 TIMING: 59480 CPU: 179.847, 0.00289485/step Wall: 179.847, 0.00289485/step, 0.354233 hours remaining, 204.300781 MB of memory in use. ENERGY: 59480 735.8732 2017.5739 1989.1669 124.2671 -206344.6939 18116.1372 114.2650 0.0000 34195.3627 -149052.0478 298.6366 -183247.4105 -148959.2826 300.4821 19.4619 51.3013 557591.6596 14.1848 13.9372 PRESSURE: 59520 -41.5175 43.213 69.0357 -15.4979 36.2462 -46.1348 111.143 -9.49452 397.341 GPRESSURE: 59520 -34.5555 55.0837 94.5055 -3.45877 72.2607 -120.585 129.974 41.3722 442.539 PRESSAVG: 59520 -13.303 31.4848 104.207 -18.6117 -160.201 -159.478 164.564 -81.0844 209.201 GPRESSAVG: 59520 -16.4268 34.2587 107.473 -16.7185 -154.107 -173.963 159.117 -81.2298 206.157 TIMING: 59520 CPU: 179.964, 0.00293347/step Wall: 179.964, 0.00293347/step, 0.358927 hours remaining, 204.300781 MB of memory in use. ENERGY: 59520 739.4843 2043.6841 1989.7437 113.7871 -206437.1112 18002.3505 115.7808 0.0000 34453.9247 -148978.3559 300.8947 -183432.2806 -148886.3613 299.5627 130.6897 160.0813 557279.8942 11.8989 11.8746 PRESSURE: 59560 173.668 -87.5618 -65.0611 -145.385 -34.2497 -10.8949 -57.6888 -63.2244 86.42 GPRESSURE: 59560 197.821 -86.7055 -41.8847 -134.532 24.1793 10.8903 -40.7931 -93.7986 111 PRESSAVG: 59560 -30.172 11.5907 22.7053 -51.6914 -177.057 -50.2902 61.7205 -57.168 185.287 GPRESSAVG: 59560 -25.1924 9.33551 23.0079 -50.6122 -183.283 -42.0981 65.1888 -62.2781 187.281 TIMING: 59560 CPU: 180.08, 0.00289462/step Wall: 180.08, 0.00289462/step, 0.354141 hours remaining, 204.300781 MB of memory in use. ENERGY: 59560 734.4919 1990.3127 1971.4034 114.1649 -206160.4463 18024.8702 111.8968 0.0000 34202.8241 -149010.4824 298.7018 -183213.3065 -148914.5482 299.5686 75.2793 111.0001 558153.9008 -7.3142 -7.0647 PRESSURE: 59600 -127.792 27.3501 95.1788 -45.7496 -214.453 33.8329 29.3054 -120.955 -109.398 GPRESSURE: 59600 -89.7392 44.3249 163.356 -116.175 -163.473 46.1387 58.6627 -100.491 -115.002 PRESSAVG: 59600 -45.622 10.313 85.947 -59.5743 15.5559 52.5678 44.4292 -61.4586 -26.1911 GPRESSAVG: 59600 -47.5945 11.5362 89.1724 -61.546 23.7728 50.4094 44.6751 -55.0648 -33.0153 TIMING: 59600 CPU: 180.199, 0.00298743/step Wall: 180.199, 0.00298743/step, 0.365463 hours remaining, 204.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 59600 753.5487 2024.7977 1980.0186 114.9462 -206336.0632 17917.2650 114.7970 0.0000 34534.5094 -148896.1805 301.5985 -183430.6899 -148793.9008 300.0668 -150.5476 -122.7378 558067.5008 -18.7524 -18.9457 PRESSURE: 59640 -126.006 -85.3025 206.868 -108.429 121.598 69.5729 58.0556 -113.19 -77.3656 GPRESSURE: 59640 -122.727 -83.3888 187.962 -11.1128 211.328 102.924 11.2562 -125.989 -70.6561 PRESSAVG: 59640 -34.6193 33.7426 77.5142 -22.9324 72.07 39.165 -29.4692 -144.699 -46.4139 GPRESSAVG: 59640 -35.2794 36.336 78.9026 -27.0576 71.8988 42.6095 -28.0863 -157.32 -44.6023 TIMING: 59640 CPU: 180.318, 0.00296635/step Wall: 180.318, 0.00296635/step, 0.362851 hours remaining, 204.300781 MB of memory in use. ENERGY: 59640 713.7071 2033.5004 1985.6772 111.5186 -205984.5771 17790.7864 127.2873 0.0000 34384.3427 -148837.7573 300.2870 -183222.1000 -148737.0690 300.4682 -27.2580 5.9816 557693.3681 -2.9877 -2.6610 PRESSURE: 59680 10.4737 -37.4087 -74.671 32.6388 159.615 8.03906 -132.983 -66.5387 -199.528 GPRESSURE: 59680 51.9347 -59.5132 -99.0397 -10.4987 202.907 -15.6471 -94.3954 53.5733 -204.255 PRESSAVG: 59680 18.6236 -40.6021 102.289 -17.2125 224.945 150.228 -13.5045 27.1704 -253.556 GPRESSAVG: 59680 14.6591 -50.679 104.453 -17.6663 221.785 145.575 -16.9988 35.433 -249.082 TIMING: 59680 CPU: 180.437, 0.0029702/step Wall: 180.437, 0.0029702/step, 0.363289 hours remaining, 204.300781 MB of memory in use. ENERGY: 59680 737.9733 2056.2490 1973.5087 121.9168 -205921.8163 17697.6931 109.4604 0.0000 34390.6315 -148834.3835 300.3419 -183225.0150 -148739.9941 299.8967 -9.8132 16.8622 557354.8394 -3.3292 -4.2125 PRESSURE: 59720 -72.0971 -256.649 -142.93 -103.707 72.7842 6.27655 -96.4742 17.5838 -180.022 GPRESSURE: 59720 -41.8861 -235.218 -213.118 -23.1894 112.865 7.23293 -84.7347 39.3301 -155.138 PRESSAVG: 59720 -32.8975 -108.445 -150.955 15.0656 87.0582 -1.30203 -156.023 -35.4944 -38.432 GPRESSAVG: 59720 -32.6203 -110.986 -153.323 28.3741 86.3086 5.00687 -157.074 -44.3292 -36.9324 TIMING: 59720 CPU: 180.555, 0.00296346/step Wall: 180.555, 0.00296346/step, 0.362432 hours remaining, 204.300781 MB of memory in use. ENERGY: 59720 769.5865 2059.2792 1988.7587 111.0438 -205871.4328 17830.8343 106.3104 0.0000 34214.7989 -148790.8211 298.8063 -183005.6199 -148694.8031 300.2658 -59.7781 -28.0531 558364.4023 5.2429 5.5853 PRESSURE: 59760 199.489 98.4701 -151.207 225.568 95.7406 -39.7418 -107.444 47.8471 -43.3242 GPRESSURE: 59760 237.51 97.4328 -127.385 101.92 102.31 -138.072 -71.2223 117.487 14.8896 PRESSAVG: 59760 37.1221 -112.069 -15.9952 38.7577 50.5686 43.5628 25.5493 88.5589 -15.0426 GPRESSAVG: 59760 42.6524 -108.784 -5.23452 32.3308 46.2228 28.9475 21.8719 95.0299 -16.6939 TIMING: 59760 CPU: 180.673, 0.00293171/step Wall: 180.673, 0.00293171/step, 0.358515 hours remaining, 204.300781 MB of memory in use. ENERGY: 59760 690.5515 1995.7219 1979.0743 100.0556 -205897.3757 17799.6760 111.5518 0.0000 34388.2166 -148832.5280 300.3208 -183220.7446 -148734.2090 299.8599 83.9685 118.2365 558497.5234 24.2160 24.0605 PRESSURE: 59800 71.2279 -119.369 -81.9256 -68.0751 -152.557 9.65454 -31.8209 135.337 -107.488 GPRESSURE: 59800 126.796 -127.273 -133.845 15.3166 -129.989 -36.9565 37.8623 269.421 -73.1801 PRESSAVG: 59800 22.2205 -46.1511 -30.9507 37.2142 -49.5996 11.4939 16.9739 128.347 -54.3536 GPRESSAVG: 59800 19.6327 -40.0712 -37.5632 36.7614 -47.8824 10.5439 12.6409 139.002 -52.3644 TIMING: 59800 CPU: 180.79, 0.00292046/step Wall: 180.79, 0.00292046/step, 0.357107 hours remaining, 204.300781 MB of memory in use. ENERGY: 59800 736.5308 2030.5668 1978.6553 107.7684 -206198.9909 17889.4133 124.1780 0.0000 34490.8434 -148841.0349 301.2171 -183331.8783 -148743.5821 299.0792 -62.9391 -25.4576 558595.4690 -27.2442 -26.8714 PRESSURE: 59840 -40.5022 -167.888 -26.4297 -195.722 51.7659 175.42 44.2016 242.424 -231.299 GPRESSURE: 59840 16.2499 -141.578 6.01632 -152.307 71.4672 110.623 17.4424 222.056 -214.41 PRESSAVG: 59840 39.4289 -144.128 -134.417 -134.034 17.8689 28.2648 -54.313 127.407 68.6738 GPRESSAVG: 59840 43.0725 -148.046 -145.557 -134.184 14.3524 32.1785 -42.3391 115.165 68.2545 TIMING: 59840 CPU: 180.905, 0.00289563/step Wall: 180.905, 0.00289563/step, 0.35404 hours remaining, 204.300781 MB of memory in use. ENERGY: 59840 713.2704 2040.1558 1970.0920 118.8949 -205717.8319 17641.3385 123.5810 0.0000 34370.4382 -148740.0612 300.1656 -183110.4993 -148639.0947 300.4629 -73.3451 -42.2311 558075.2313 41.9905 41.8931 PRESSURE: 59880 -181.664 25.5877 -69.7649 -43.9076 -198.136 -169.77 -48.8731 -150.807 118.577 GPRESSURE: 59880 -120.368 -4.01719 30.7392 -59.077 -175.364 -142.53 -40.2879 -131.098 145.573 PRESSAVG: 59880 -41.2853 1.43421 -97.854 -44.4379 -99.8327 -20.0181 -69.4817 20.7252 134.894 GPRESSAVG: 59880 -40.5246 -0.665974 -88.9664 -51.4257 -96.573 -10.7922 -78.8236 20.9445 129.859 TIMING: 59880 CPU: 181.021, 0.00288562/step Wall: 181.021, 0.00288562/step, 0.352783 hours remaining, 204.300781 MB of memory in use. ENERGY: 59880 747.5106 2077.1196 1963.8633 104.8936 -205816.2438 17615.2787 114.7590 0.0000 34393.2472 -148799.5719 300.3648 -183192.8191 -148704.0428 299.4135 -87.0743 -50.0530 557861.8556 -2.0746 -2.4130 PRESSURE: 59920 -204.991 231.82 -93.2855 118.357 -118.7 138.473 -154.495 29.3856 -103.837 GPRESSURE: 59920 -158.553 302.295 -122.051 102.625 -126.74 115.36 -86.1319 -63.0882 -34.8698 PRESSAVG: 59920 -118.243 48.4141 18.2663 -48.2964 -16.3756 -15.8651 0.898419 -60.4204 47.7636 GPRESSAVG: 59920 -126.05 53.1643 12.9891 -42.4285 -16.1637 -14.086 8.49481 -58.7123 55.3104 TIMING: 59920 CPU: 181.138, 0.00293572/step Wall: 181.138, 0.00293572/step, 0.358876 hours remaining, 204.300781 MB of memory in use. ENERGY: 59920 723.9142 2013.9863 2014.7077 117.0835 -205447.8267 17470.1060 117.1335 0.0000 34190.9171 -148799.9783 298.5978 -182990.8954 -148705.7317 299.3360 -142.5093 -106.7211 558575.3206 -28.9515 -28.9679 PRESSURE: 59960 34.9827 -19.5551 278.619 -91.8795 187.545 -27.685 172.795 -148.415 -217.123 GPRESSURE: 59960 73.0586 -27.4058 252.914 -98.1058 216.118 -2.13851 217.498 -171.01 -187.03 PRESSAVG: 59960 -67.1875 22.4426 77.5296 -73.1252 76.5016 0.947583 -4.78928 -123.21 90.3531 GPRESSAVG: 59960 -68.8875 18.1389 72.0766 -72.0337 79.5859 -3.47009 0.91461 -126.703 87.6736 TIMING: 59960 CPU: 181.255, 0.00291958/step Wall: 181.255, 0.00291958/step, 0.35687 hours remaining, 204.300781 MB of memory in use. ENERGY: 59960 749.2292 2100.1582 1995.5377 106.4090 -206047.7967 17968.1494 112.5251 0.0000 34206.1113 -148809.6768 298.7305 -183015.7881 -148707.6891 299.6490 1.8016 34.0491 557835.2030 33.2224 32.7906 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 60000 -35.5188 96.9054 215.518 94.9842 172.55 80.8935 89.5647 -21.9849 -324.901 GPRESSURE: 60000 48.122 80.2796 158.124 39.7847 187.052 62.833 126.632 -51.0566 -313.331 PRESSAVG: 60000 15.6317 44.77 217.623 4.82461 42.9138 -40.3319 97.2907 -151.862 22.5436 GPRESSAVG: 60000 18.5326 43.0705 226.034 7.81369 41.3224 -40.1763 91.5966 -146.636 21.9829 TIMING: 60000 CPU: 181.666, 0.0102647/step Wall: 181.666, 0.0102647/step, 1.25458 hours remaining, 204.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 761.9888 2063.0316 1989.4153 114.8580 -206097.7038 17955.5962 124.3703 0.0000 34332.7290 -148755.7147 299.8363 -183088.4437 -148666.1646 299.6999 -62.6234 -26.0520 558403.1277 27.0297 27.2793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 PRESSURE: 60040 -378.043 -80.1474 77.5446 -52.1281 -302.97 38.6105 53.3374 -54.1546 -101.401 GPRESSURE: 60040 -306.631 -59.4796 -38.1218 9.88643 -242.445 66.4642 40.6027 -164.635 -125.967 PRESSAVG: 60040 -3.33925 -52.2912 200.475 -34.1216 26.49 -18.5456 113.882 -128.553 -107.149 GPRESSAVG: 60040 -0.111586 -46.2597 199.222 -34.6865 25.2056 -19.869 107.444 -127.489 -109.603 TIMING: 60040 CPU: 181.868, 0.00507159/step Wall: 181.868, 0.00507159/step, 0.619804 hours remaining, 204.300781 MB of memory in use. ENERGY: 60040 781.1577 2054.2970 2003.0966 112.4218 -205725.7124 17598.7835 118.5069 0.0000 34255.0028 -148802.4462 299.1575 -183057.4490 -148707.0944 299.8559 -260.8047 -225.0147 559062.7192 -27.9995 -28.1696 PRESSURE: 60080 -122.095 63.8684 -179.511 99.6125 236.102 45.5405 -86.9497 -2.71393 -43.0377 GPRESSURE: 60080 -72.2523 -41.5924 -181.601 92.2696 253.004 32.0295 -48.1421 10.9622 -2.65017 PRESSAVG: 60080 -211.579 -64.7948 11.6491 -29.047 48.8397 69.8099 52.198 6.00052 209.383 GPRESSAVG: 60080 -211.235 -69.1065 5.10511 -30.1023 45.6784 82.6993 59.9918 4.69254 211.234 TIMING: 60080 CPU: 181.986, 0.00294649/step Wall: 181.986, 0.00294649/step, 0.360061 hours remaining, 204.300781 MB of memory in use. ENERGY: 60080 743.5768 2036.9498 1989.7510 119.2464 -206173.9716 18010.8273 108.4854 0.0000 34336.2245 -148828.9104 299.8668 -183165.1349 -148732.0163 300.3477 23.6565 59.3672 557636.9680 15.5478 15.2257 PRESSURE: 60120 -118.585 -115.734 -37.2643 -102.124 -200.935 127.236 81.2952 73.8822 -208.939 GPRESSURE: 60120 -69.5729 -156.967 -37.7428 -3.44898 -171.109 113.184 135.511 15.7727 -186.018 PRESSAVG: 60120 52.2512 9.78831 -63.8015 22.458 -10.8926 131.169 64.9233 70.0985 -74.6319 GPRESSAVG: 60120 50.5416 13.8902 -51.0901 18.6677 -8.44758 119.368 58.2642 63.3172 -74.7856 TIMING: 60120 CPU: 182.103, 0.00292593/step Wall: 182.103, 0.00292593/step, 0.357517 hours remaining, 204.300781 MB of memory in use. ENERGY: 60120 762.9899 2066.2989 1996.9586 106.5092 -205694.9218 17516.2020 95.9411 0.0000 34288.2478 -148861.7743 299.4478 -183150.0221 -148774.0356 299.8651 -176.1531 -142.2335 558340.5353 -11.0911 -10.8972 PRESSURE: 60160 -7.10791 0.894355 -30.1632 19.4922 -201.064 6.68738 53.6073 25.7037 50.809 GPRESSURE: 60160 29.0331 47.8261 21.5252 5.96782 -170.683 21.2985 -18.9969 114.176 85.0116 PRESSAVG: 60160 -15.5036 -12.6367 -117.783 6.76474 -14.2224 90.3007 -15.4182 67.9606 57.5871 GPRESSAVG: 60160 -10.7064 -16.9453 -123.964 18.8866 -20.1102 89.8395 -15.3791 68.1156 58.225 TIMING: 60160 CPU: 182.221, 0.00294215/step Wall: 182.221, 0.00294215/step, 0.359465 hours remaining, 204.300781 MB of memory in use. ENERGY: 60160 720.8584 2051.8819 1989.7230 111.8085 -205956.1998 17858.2122 107.8864 0.0000 34337.8981 -148777.9314 299.8814 -183115.8294 -148678.1770 299.4810 -52.4541 -18.8794 558506.0512 9.2870 9.1361 PRESSURE: 60200 17.3605 -202.312 103.443 -177.005 -386.997 16.7654 89.9693 39.6148 123.993 GPRESSURE: 60200 50.486 -250.223 132.304 -89.8682 -338.32 14.4652 111.472 4.743 146.512 PRESSAVG: 60200 -40.8785 -35.9435 0.452857 -22.907 -45.5074 -20.8941 36.6007 -6.3653 84.8029 GPRESSAVG: 60200 -45.7861 -32.7579 -1.17671 -29.6821 -39.3007 -24.4222 43.3449 -6.50854 83.4893 TIMING: 60200 CPU: 182.337, 0.00290025/step Wall: 182.337, 0.00290025/step, 0.354314 hours remaining, 204.300781 MB of memory in use. ENERGY: 60200 723.8366 2057.0713 1978.5010 114.4682 -206097.8809 17731.1732 115.8676 0.0000 34585.0066 -148791.9564 302.0395 -183376.9630 -148700.5528 300.5980 -81.8810 -47.1074 558788.0047 -0.5277 -0.5325 PRESSURE: 60240 -170.576 39.725 157.505 69.7381 -106.075 -86.8825 66.6359 -30.2168 227.607 GPRESSURE: 60240 -125.736 14.3659 185.532 62.6374 -68.8208 -95.816 81.99 -7.97667 241.629 PRESSAVG: 60240 87.3765 -106.759 78.1467 -70.8299 -198.425 8.38035 23.3741 63.9653 97.4831 GPRESSAVG: 60240 96.0882 -115.492 80.6632 -64.1324 -202.01 10.5214 9.64275 69.9295 92.235 TIMING: 60240 CPU: 182.455, 0.00296123/step Wall: 182.455, 0.00296122/step, 0.36173 hours remaining, 204.300781 MB of memory in use. ENERGY: 60240 719.4077 2116.9296 1963.0862 111.2870 -206337.6763 17953.5580 112.6959 0.0000 34597.7593 -148762.9525 302.1508 -183360.7118 -148668.3578 299.9045 -16.3481 15.6905 558139.2870 -4.5220 -4.5622 PRESSURE: 60280 -95.1585 183.661 34.7496 212.328 20.486 188.794 -129.997 231.924 -16.1739 GPRESSURE: 60280 -52.9531 121.758 -7.82861 187.64 44.2835 180.641 -96.7462 153.203 7.39275 PRESSAVG: 60280 -32.208 103.802 191.79 127.405 24.8447 -71.2998 56.8694 -20.1951 -50.3584 GPRESSAVG: 60280 -36.6707 113.39 186.662 112.276 26.5027 -59.0749 68.5911 -24.3391 -47.3028 TIMING: 60280 CPU: 182.574, 0.00295792/step Wall: 182.574, 0.00295792/step, 0.361294 hours remaining, 204.300781 MB of memory in use. ENERGY: 60280 740.8891 2069.8508 1974.7562 111.8300 -205927.3784 17809.0791 107.6801 0.0000 34322.0522 -148791.2410 299.7430 -183113.2932 -148702.0455 300.9443 -30.2821 -0.4256 558543.6069 -19.2405 -19.1570 LDB: ============= START OF LOAD BALANCING ============== 185.983 LDB: ============== END OF LOAD BALANCING =============== 185.983 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 185.985 PRESSURE: 60320 -4.25598 180.884 121.997 152.674 191.184 86.8596 -43.7032 38.8562 -51.7085 GPRESSURE: 60320 66.2438 190.998 44.1568 174.234 142.924 162.232 -38.9184 -15.2193 20.5163 PRESSAVG: 60320 43.7038 30.2359 125.68 43.853 -51.2282 69.3708 -56.2647 49.1004 17.8043 GPRESSAVG: 60320 39.83 20.2339 133.184 54.7313 -50.5808 54.9416 -50.6909 51.1196 22.0363 TIMING: 60320 CPU: 182.693, 0.0029757/step Wall: 182.693, 0.0029757/step, 0.363432 hours remaining, 203.203125 MB of memory in use. ENERGY: 60320 726.6391 2068.6846 1957.4128 130.4397 -206210.7553 17959.0870 106.4506 0.0000 34529.9126 -148732.1288 301.5583 -183262.0414 -148638.3854 300.7408 45.0731 76.5614 558610.7776 3.4266 3.7618 PRESSURE: 60360 69.7775 143.072 5.31991 137.573 -142.735 78.8993 -127.715 79.6134 242.534 GPRESSURE: 60360 79.8572 110.289 44.8038 168.969 -62.7819 80.101 -173.922 81.9683 241.131 PRESSAVG: 60360 116.874 162.032 103.042 141.047 -10.8252 81.6419 -33.3817 55.5205 38.8175 GPRESSAVG: 60360 113.711 165.387 99.0849 140.136 -12.0208 92.8921 -38.26 53.7171 42.9607 TIMING: 60360 CPU: 182.81, 0.00294068/step Wall: 182.81, 0.00294069/step, 0.359123 hours remaining, 203.203125 MB of memory in use. ENERGY: 60360 738.3333 2125.7798 1982.8373 123.9015 -206238.1899 17974.7833 110.7540 0.0000 34454.9034 -148726.8974 300.9032 -183181.8008 -148623.5830 301.4701 56.5254 86.0687 558627.9402 48.2889 48.2170 LDB: ============= START OF LOAD BALANCING ============== 186.28 LDB: Largest compute 4820 load 0.029613 is 25.3% of average load 0.117028 LDB: Average compute 0.001717 is 1.5% of average load 0.117028 LDB: TIME 186.283 LOAD: AVG 0.117028 MAX 0.161321 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.203 MB LDB: TIME 186.283 LOAD: AVG 0.117028 MAX 0.161321 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.207 MB LDB: TIME 186.283 LOAD: AVG 0.117028 MAX 0.161321 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.207 MB LDB: ============== END OF LOAD BALANCING =============== 186.285 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 186.289 PRESSURE: 60400 -131.83 73.4436 0.0114778 74.9234 -161.661 -110.068 -115.916 -119.249 198.253 GPRESSURE: 60400 -57.9818 16.1785 -5.6008 138.435 -150.563 -116.936 -189.965 -144.685 216.969 PRESSAVG: 60400 -115.051 66.5733 91.9763 57.3792 -49.9617 -17.9323 -37.5459 -21.6332 7.56211 GPRESSAVG: 60400 -113.464 66.4556 91.3851 62.9142 -47.8339 -19.1663 -39.7271 -23.5171 4.25638 TIMING: 60400 CPU: 182.938, 0.00319029/step Wall: 182.938, 0.00319029/step, 0.389569 hours remaining, 204.683594 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: 60400 722.0189 2096.2754 2000.1784 112.5655 -206077.1506 17727.0272 121.6021 0.0000 34544.1607 -148753.3223 301.6827 -183297.4830 -148649.6836 300.0679 -31.7458 2.8083 557865.6554 -52.4836 -52.3473 PRESSURE: 60440 -291.96 1.39295 -18.8377 56.7379 -268.124 -159.779 -27.4524 -116.418 14.6717 GPRESSURE: 60440 -349.011 93.7427 10.5191 -1.96673 -164.941 -151.15 23.4125 -101.272 51.3721 PRESSAVG: 60440 -61.1825 60.6874 6.2999 90.2432 -59.9453 -30.7812 -55.8707 1.77696 -32.5595 GPRESSAVG: 60440 -67.1479 66.6457 4.37118 82.1831 -59.1264 -37.0499 -48.4467 3.69081 -28.7699 TIMING: 60440 CPU: 183.055, 0.00291928/step Wall: 183.055, 0.00291928/step, 0.356444 hours remaining, 204.886719 MB of memory in use. ENERGY: 60440 731.7167 2083.9396 2006.7498 130.2356 -205687.0009 17551.4493 112.7539 0.0000 34314.8014 -148755.3547 299.6797 -183070.1561 -148658.3099 300.7347 -181.8039 -154.1933 558042.0115 -51.2291 -51.6814 PRESSURE: 60480 -365.552 -9.30514 -1.46479 38.32 -67.5691 250.307 67.6681 222.043 232.809 GPRESSURE: 60480 -328.493 -5.23423 -0.155168 11.2108 -97.9112 180.657 8.2463 207.071 320.352 PRESSAVG: 60480 -208.087 -51.181 32.0879 6.12444 46.2326 -35.1661 77.4884 -20.365 231.179 GPRESSAVG: 60480 -200.682 -43.2636 37.0574 1.21223 44.2482 -22.8777 75.2677 -24.4045 226.57 TIMING: 60480 CPU: 183.172, 0.00293007/step Wall: 183.172, 0.00293007/step, 0.357729 hours remaining, 204.886719 MB of memory in use. ENERGY: 60480 707.4898 2081.0364 1996.1167 124.1426 -205969.5297 17759.8195 118.0282 0.0000 34409.4028 -148773.4937 300.5059 -183182.8965 -148676.9418 300.2577 -66.7707 -35.3505 557844.4224 23.1085 23.3787 PRESSURE: 60520 -83.1746 -17.9021 -50.231 45.373 -246.848 -34.4426 -68.0267 -71.3141 249.912 GPRESSURE: 60520 -69.0604 -98.7471 -130.399 155.839 -201.579 -64.751 -64.5577 -47.7351 290.696 PRESSAVG: 60520 -89.6867 -11.6404 -51.9236 40.4708 -90.7898 91.6341 -22.7014 50.7886 103.815 GPRESSAVG: 60520 -88.7173 -26.9517 -47.9924 46.4362 -90.9606 81.8332 -26.5752 54.6385 103.755 TIMING: 60520 CPU: 183.288, 0.00289891/step Wall: 183.288, 0.00289891/step, 0.353892 hours remaining, 204.886719 MB of memory in use. ENERGY: 60520 708.4082 2033.9646 1952.9887 119.2141 -205953.2800 17666.1686 117.3122 0.0000 34486.8344 -148868.3892 301.1821 -183355.2236 -148776.6845 300.3618 -26.7038 6.6856 556839.8970 -25.5539 -25.3075 PRESSURE: 60560 -54.225 -107.069 145.206 -86.8638 14.0157 -56.3828 76.0614 -63.2888 234.679 GPRESSURE: 60560 27.3769 -100.552 168.286 34.6241 39.6608 -7.60593 134.107 -27.3862 221.163 PRESSAVG: 60560 -11.6581 -45.0068 64.2664 -0.42724 -163.834 -94.7287 18.5849 -126.349 237.78 GPRESSAVG: 60560 -5.683 -34.6384 63.6869 0.822909 -165.567 -96.6888 20.3961 -122.921 234.177 TIMING: 60560 CPU: 183.406, 0.00293878/step Wall: 183.406, 0.00293878/step, 0.358727 hours remaining, 204.886719 MB of memory in use. ENERGY: 60560 689.4943 2116.1559 1975.5449 118.1104 -205967.5688 17791.2100 114.0940 0.0000 34318.2862 -148844.6732 299.7101 -183162.9594 -148744.3856 300.0183 64.8231 96.0668 555545.6828 20.7628 20.9756 PRESSURE: 60600 -38.5782 46.2111 7.70927 51.8502 150.968 99.7334 -77.4435 135.508 -24.557 GPRESSURE: 60600 -31.2426 21.6743 59.9699 12.4769 127.489 50.5996 -146.311 191.485 86.39 PRESSAVG: 60600 3.95364 101.392 95.86 117.617 46.9393 -24.3831 20.0706 -3.64121 -84.6159 GPRESSAVG: 60600 -0.0960321 98.4913 85.7908 114.031 51.4079 -29.5817 16.8242 -8.6705 -85.64 TIMING: 60600 CPU: 183.523, 0.00294459/step Wall: 183.523, 0.00294459/step, 0.359404 hours remaining, 204.886719 MB of memory in use. ENERGY: 60600 749.3548 2075.5959 1967.1879 106.5203 -205947.7811 17877.5874 115.0441 0.0000 34313.6353 -148742.8554 299.6695 -183056.4906 -148644.1833 299.6476 29.2776 60.8788 556273.0753 -11.2410 -11.4427 PRESSURE: 60640 -76.4666 53.8383 182.521 -0.247032 39.2402 -74.9789 68.5332 16.7376 -179.401 GPRESSURE: 60640 -21.7585 138.268 155.666 -10.1774 51.5389 -151.113 131.415 15.3983 -140.99 PRESSAVG: 60640 -34.0672 16.3627 -13.5497 -13.1838 125.647 -54.6244 -109.879 0.630885 -98.2637 GPRESSAVG: 60640 -34.1822 20.7654 -9.49467 -12.3521 122.431 -51.713 -104.901 0.375034 -95.2239 TIMING: 60640 CPU: 183.64, 0.00291986/step Wall: 183.64, 0.00291986/step, 0.356353 hours remaining, 204.886719 MB of memory in use. ENERGY: 60640 722.6773 2010.2681 1970.5953 123.4445 -205740.7171 17594.2141 110.6381 0.0000 34335.1237 -148873.7560 299.8572 -183208.8797 -148780.0384 299.6091 -72.2091 -37.0698 556493.9088 -2.2280 -2.3252 PRESSURE: 60680 -64.093 79.9585 50.3829 -18.8411 139.909 -193.271 -10.0813 -46.105 105.182 GPRESSURE: 60680 -15.6417 67.5373 45.8835 -38.9712 182.721 -106.939 -13.2485 -77.2235 119.379 PRESSAVG: 60680 -42.1684 115.092 63.3172 38.2806 68.7473 -160.87 -34.3062 -36.2639 7.57754 GPRESSAVG: 60680 -47.4887 97.8434 63.9335 44.123 78.0805 -154.629 -37.6729 -40.9972 3.50134 TIMING: 60680 CPU: 183.756, 0.00290837/step Wall: 183.756, 0.00290837/step, 0.354918 hours remaining, 204.886719 MB of memory in use. ENERGY: 60680 728.9146 2057.7506 1981.0179 103.7184 -206122.8544 17779.7908 107.8914 0.0000 34425.0752 -148938.6956 300.6427 -183363.7707 -148840.2461 300.0035 60.3327 95.4861 555881.4226 11.3855 11.3644 PRESSURE: 60720 39.3188 201.269 -25.4856 95.7305 52.111 -172.443 -34.9394 -56.9319 -25.5691 GPRESSURE: 60720 67.4899 170.013 -56.6963 70.9478 78.2473 -249.096 -28.589 -53.0448 30.282 PRESSAVG: 60720 -2.9383 233.236 78.0541 125.14 41.3185 -152.961 57.5581 -3.85596 26.241 GPRESSAVG: 60720 6.51789 239.684 82.2887 118.329 31.1357 -156.803 41.8319 2.47947 28.2869 TIMING: 60720 CPU: 183.873, 0.00291552/step Wall: 183.873, 0.00291552/step, 0.355758 hours remaining, 204.886719 MB of memory in use. ENERGY: 60720 747.8687 2086.9422 1977.7581 106.3825 -206058.1139 17731.0674 110.7029 0.0000 34385.4476 -148911.9446 300.2967 -183297.3922 -148820.9600 299.9348 21.9536 58.6730 556356.1472 21.5404 21.9801 PRESSURE: 60760 176.292 0.408323 21.2562 -40.752 -97.8783 324.813 25.8055 367.454 346.806 GPRESSURE: 60760 145.95 -6.49518 -20.6175 27.9186 12.9886 306.163 -4.17774 335.135 364.81 PRESSAVG: 60760 32.9547 120.392 -18.3728 39.3688 -60.8413 3.72639 -24.4639 87.1209 76.9153 GPRESSAVG: 60760 26.1234 124.253 -20.9386 41.6686 -53.9324 0.274584 -7.34288 88.1573 75.1459 TIMING: 60760 CPU: 183.991, 0.00295161/step Wall: 183.991, 0.00295161/step, 0.360129 hours remaining, 204.886719 MB of memory in use. ENERGY: 60760 719.9980 2055.4681 1992.5632 112.0058 -206251.4699 17834.1696 109.1742 0.0000 34501.6656 -148926.4254 301.3116 -183428.0911 -148833.3069 300.1634 141.7398 174.5827 555492.7963 16.3429 15.7789 PRESSURE: 60800 215.902 60.5779 152.194 133.532 16.466 0.441628 122.381 24.4346 451.897 GPRESSURE: 60800 262.161 -14.7304 83.3806 123.248 23.583 13.5095 96.9854 37.1396 493.947 PRESSAVG: 60800 0.967606 21.5055 -6.49829 42.3374 -190.03 85.3936 -12.19 109.812 316.704 GPRESSAVG: 60800 1.6781 20.2393 4.52908 40.1543 -196.142 89.925 -21.8874 109.835 322.655 TIMING: 60800 CPU: 184.108, 0.00293132/step Wall: 184.108, 0.00293132/step, 0.357622 hours remaining, 204.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60800 704.5490 2047.1953 2002.9739 104.0568 -206246.3267 17843.4765 111.0347 0.0000 34575.7137 -148857.3268 301.9583 -183433.0405 -148761.5715 299.8144 228.0882 259.8969 554836.6746 42.5473 42.7303 PRESSURE: 60840 2.18828 -23.1603 28.029 96.2538 -359.325 218.256 -0.61014 222.659 -62.8974 GPRESSURE: 60840 62.1118 -1.94294 24.4137 130.333 -345.975 206.777 -3.18421 152.683 -24.4232 PRESSAVG: 60840 -24.2654 -49.1418 54.4473 44.7759 -108.203 193.968 27.9756 203.676 88.129 GPRESSAVG: 60840 -24.2848 -43.3112 50.1179 46.7768 -109.936 196.492 31.1294 198.448 89.2335 TIMING: 60840 CPU: 184.227, 0.00297225/step Wall: 184.227, 0.00297225/step, 0.362582 hours remaining, 204.886719 MB of memory in use. ENERGY: 60840 732.7224 2067.0944 1967.6573 120.7023 -206078.9284 17637.4326 124.6038 0.0000 34546.6409 -148882.0749 301.7044 -183428.7158 -148792.6746 301.1885 -140.0115 -102.7621 556018.3063 -14.7799 -14.9959 PRESSURE: 60880 64.2494 20.3497 91.5118 136.615 -28.2899 324.69 12.1782 261.367 235.865 GPRESSURE: 60880 62.3221 99.98 115.882 34.7712 18.967 340.419 -57.8079 292.838 294.888 PRESSAVG: 60880 89.9018 -123.225 54.7674 5.97771 -214.732 231.835 -4.39195 198.089 86.2771 GPRESSAVG: 60880 95.1224 -124.017 45.4802 7.27438 -216.31 228.758 -2.18539 209.129 82.4835 TIMING: 60880 CPU: 184.345, 0.00293409/step Wall: 184.345, 0.00293409/step, 0.357893 hours remaining, 204.886719 MB of memory in use. ENERGY: 60880 725.8841 2088.8356 1994.3162 107.9410 -206015.1703 17865.0919 114.4348 0.0000 34238.4329 -148880.2337 299.0128 -183118.6667 -148785.4664 299.9941 90.6081 125.3925 555171.0238 -12.8509 -12.9015 PRESSURE: 60920 -281.46 -261.574 105.103 -149.333 -222.546 56.0363 123.586 48.6128 51.0388 GPRESSURE: 60920 -239.381 -261.906 161.224 -76.502 -197.457 -55.0713 82.9664 71.5287 85.2658 PRESSAVG: 60920 -22.3313 -202.66 95.4883 -80.1745 -84 124.352 63.5261 66.8227 202.164 GPRESSAVG: 60920 -27.9291 -202.514 105.969 -82.8301 -79.7553 117.653 62.1261 59.9399 204.526 TIMING: 60920 CPU: 184.462, 0.00293794/step Wall: 184.462, 0.00293794/step, 0.358331 hours remaining, 204.886719 MB of memory in use. ENERGY: 60920 741.5542 2070.6425 1976.9219 117.3099 -205850.4908 17523.8155 103.8440 0.0000 34399.3244 -148917.0785 300.4179 -183316.4029 -148816.7731 299.9492 -150.9890 -117.1907 555738.4914 31.9443 32.2804 PRESSURE: 60960 275.034 64.8645 -111.196 145.584 146.272 36.7795 -16.2267 130.518 -7.16278 GPRESSURE: 60960 274.85 -49.4261 -50.2519 118.141 175.286 34.5746 -94.7708 193.89 67.4493 PRESSAVG: 60960 -79.8749 -202.812 -18.408 -105.631 7.8945 -23.9524 32.9906 34.8478 -77.465 GPRESSAVG: 60960 -80.2939 -211.81 -29.5462 -101.245 9.25124 -21.137 38.995 44.9829 -78.1784 TIMING: 60960 CPU: 184.579, 0.00293142/step Wall: 184.579, 0.00293142/step, 0.357503 hours remaining, 204.886719 MB of memory in use. ENERGY: 60960 732.0990 2062.0409 1965.9309 114.9595 -206150.6245 17980.6035 103.9491 0.0000 34329.7058 -148861.3357 299.8099 -183191.0415 -148761.2366 299.4925 138.0478 172.5286 555877.3881 -49.8152 -49.7404 PRESSURE: 61000 298.983 110.563 -212.554 98.6598 571.348 28.6196 -80.5688 212.289 210.236 GPRESSURE: 61000 319.807 111.123 -266.39 128.54 597.863 -25.9867 -73.2188 247.847 268.683 PRESSAVG: 61000 95.8218 -23.7182 -119.668 -2.49288 52.7802 -28.04 0.273583 100.244 -33.3583 GPRESSAVG: 61000 95.1786 -10.2349 -132.475 -5.16529 54.0834 -21.6534 5.66918 85.2436 -34.1375 TIMING: 61000 CPU: 184.698, 0.00295824/step Wall: 184.698, 0.00295824/step, 0.360741 hours remaining, 204.886719 MB of memory in use. ENERGY: 61000 768.8024 2081.2671 1992.5680 106.9231 -206526.3770 18341.0101 107.5720 0.0000 34290.2216 -148838.0128 299.4650 -183128.2344 -148743.9744 299.7669 360.1888 395.4510 555791.5990 38.4146 38.3748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE Equilibration.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 -108.957 85.2574 -91.5667 38.3935 83.3713 -311.147 23.2082 -91.5056 434.042 GPRESSURE: 61040 -11.3101 56.8897 -68.5619 14.7888 105.4 -301.738 25.2772 -67.3321 412.369 PRESSAVG: 61040 -52.7479 106.23 -126.989 75.0025 -87.4029 -116.183 13.7939 88.0704 160.922 GPRESSAVG: 61040 -59.3339 101.121 -106.686 70.1733 -82.642 -132.99 2.37462 98.3149 161.718 TIMING: 61040 CPU: 184.875, 0.00444041/step Wall: 184.875, 0.00444041/step, 0.541434 hours remaining, 204.886719 MB of memory in use. ENERGY: 61040 741.9069 2092.3523 1994.5357 113.8860 -206178.4964 17998.2975 110.9383 0.0000 34284.5951 -148841.9845 299.4159 -183126.5796 -148745.8504 299.6669 136.1522 168.8195 555350.4243 6.9236 6.5807 PRESSURE: 61080 -398.854 154.275 160.45 179.836 -322.017 -166.077 103.219 14.2572 263.633 GPRESSURE: 61080 -320.618 141.043 90.0443 171.947 -279.482 -154.212 97.1615 -20.0566 240.046 PRESSAVG: 61080 -178.933 46.4738 36.6844 33.4638 29.6465 -250.813 67.0391 -33.3245 88.657 GPRESSAVG: 61080 -174.594 40.5353 32.768 35.6394 24.8971 -241.312 69.5774 -39.8942 89.0154 TIMING: 61080 CPU: 184.993, 0.00295323/step Wall: 184.993, 0.00295323/step, 0.360064 hours remaining, 204.886719 MB of memory in use. ENERGY: 61080 748.7754 2101.0827 1995.3635 103.7980 -205504.4019 17493.5654 114.9420 0.0000 34149.8405 -148797.0345 298.2391 -182946.8750 -148700.9794 299.4358 -152.4129 -120.0180 557562.2281 -20.2099 -20.2273 PRESSURE: 61120 -470.404 -26.2071 -36.1812 40.5969 -186.886 91.6353 -148.902 62.421 -4.7373 GPRESSURE: 61120 -424.88 -8.67641 -36.2381 73.3559 -142.064 57.984 -195.453 54.289 -0.26285 PRESSAVG: 61120 -181.38 79.5156 25.6543 123.548 -58.4229 -13.1831 -77.8437 57.2726 192.416 GPRESSAVG: 61120 -174.461 83.5352 18.8021 126.321 -62.8202 -17.937 -70.8672 63.0481 190.406 TIMING: 61120 CPU: 185.111, 0.00293398/step Wall: 185.111, 0.00293398/step, 0.357684 hours remaining, 204.886719 MB of memory in use. ENERGY: 61120 758.3382 2062.5561 1978.4391 126.7793 -205476.7524 17465.2052 116.0242 0.0000 34132.1013 -148837.3089 298.0841 -182969.4103 -148742.2590 299.4119 -220.6758 -189.0689 557663.2888 -15.7955 -15.6251 PRESSURE: 61160 73.7447 -39.1823 -141.923 13.1966 -211.73 43.1758 -153.314 11.143 304.898 GPRESSURE: 61160 100.001 -57.9784 -93.7345 -10.9864 -205.805 80.0857 -241.955 73.9764 375.887 PRESSAVG: 61160 -116.668 -4.67228 -25.9303 56.6126 -88.7747 13.3583 -111.294 -18.6256 186.876 GPRESSAVG: 61160 -120.534 -7.14892 -26.7255 51.425 -87.6701 17.8898 -112.804 -28.6695 189.169 TIMING: 61160 CPU: 185.228, 0.00292688/step Wall: 185.228, 0.00292688/step, 0.356786 hours remaining, 204.886719 MB of memory in use. ENERGY: 61160 742.3982 2082.9172 2002.7625 108.0452 -206097.0423 17896.5910 113.4129 0.0000 34251.2593 -148899.6559 299.1248 -183150.9152 -148807.5943 299.1095 55.6375 90.0275 556852.3723 -6.1888 -6.3447 PRESSURE: 61200 -217.575 -150.36 41.6733 -97.7699 -334.823 54.1074 27.8616 -1.80527 -303.186 GPRESSURE: 61200 -201.47 -192.206 83.1977 -33.0926 -308.825 6.22673 -11.6389 92.7925 -231.703 PRESSAVG: 61200 97.8207 -57.2078 24.5371 5.53036 -143.881 87.118 22.4454 42.1305 135.77 GPRESSAVG: 61200 95.7186 -62.4491 36.8247 8.88673 -143.349 88.0137 21.9916 51.9456 138.742 TIMING: 61200 CPU: 185.344, 0.00290716/step Wall: 185.344, 0.00290716/step, 0.354351 hours remaining, 204.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61200 737.1499 2110.4393 1962.5769 97.4160 -205942.8737 17503.6652 117.5660 0.0000 34546.2640 -148867.7963 301.7011 -183414.0603 -148764.2795 300.0951 -285.1945 -247.3330 557442.5418 29.9032 30.3703 PRESSURE: 61240 126.54 48.9072 -107.389 41.7793 -195.085 215.752 -113.562 83.3 110.972 GPRESSURE: 61240 108.727 62.4972 -48.1735 69.7124 -155.462 261.165 -198.519 34.5875 198.755 PRESSAVG: 61240 -47.4729 35.1269 12.4897 48.6773 -143.668 99.3239 -4.35782 11.6714 113.33 GPRESSAVG: 61240 -48.5392 35.511 9.53612 51.4928 -139.642 104.806 -13.8339 5.68833 110.086 TIMING: 61240 CPU: 185.461, 0.00291563/step Wall: 185.461, 0.00291562/step, 0.35535 hours remaining, 204.886719 MB of memory in use. ENERGY: 61240 775.4199 2059.8155 1965.8506 102.4342 -206239.4036 18035.3573 111.6663 0.0000 34295.6434 -148893.2163 299.5124 -183188.8596 -148801.8804 299.2053 14.1423 50.6732 557120.1187 -25.9370 -26.0317 PRESSURE: 61280 -199.255 62.0237 -8.29242 -15.7472 -81.0156 216.42 15.6452 114.074 22.5805 GPRESSURE: 61280 -122.45 75.6964 -38.4978 -47.821 -81.5443 169.074 109.178 95.8053 55.097 PRESSAVG: 61280 -183.091 40.3836 109.427 -0.760434 91.3919 149.379 118.354 20.1279 166.173 GPRESSAVG: 61280 -183.407 38.7097 108.586 1.74272 90.8322 146.068 123.713 27.6646 166.101 TIMING: 61280 CPU: 185.577, 0.0029007/step Wall: 185.577, 0.0029007/step, 0.353499 hours remaining, 204.886719 MB of memory in use. ENERGY: 61280 758.5711 2068.5954 2000.6928 112.6076 -206047.2363 17683.3813 117.7364 0.0000 34472.9742 -148832.6774 301.0611 -183305.6517 -148739.7039 299.4977 -85.8966 -49.6326 556607.7515 24.8248 24.5087 PRESSURE: 61320 -153.399 21.411 94.2764 -74.6836 71.1106 80.2602 181.645 -5.26341 390.464 GPRESSURE: 61320 -126.729 17.0496 45.3695 -9.66229 137.078 93.0501 104.149 95.9697 395.409 PRESSAVG: 61320 -43.2109 134.003 43.9173 45.5418 29.1291 115.156 102.106 24.9973 71.2428 GPRESSAVG: 61320 -41.0953 132.448 40.1362 43.9366 23.986 105.344 104.136 25.4861 73.8945 TIMING: 61320 CPU: 185.693, 0.0028923/step Wall: 185.693, 0.0028923/step, 0.352443 hours remaining, 204.886719 MB of memory in use. ENERGY: 61320 714.7207 2042.0465 1992.7791 124.9901 -206008.7545 17919.8326 102.7132 0.0000 34173.4562 -148938.2161 298.4453 -183111.6723 -148846.1578 299.4916 102.7253 135.2526 555699.7899 19.0536 18.9284 PRESSURE: 61360 -264.742 -113.39 -125.766 -108.465 -70.4536 -83.1134 17.9225 -29.4428 -211.297 GPRESSURE: 61360 -185.187 -161.163 -177.913 -83.3629 -47.2908 -104.723 78.9471 -11.5541 -202.195 PRESSAVG: 61360 -4.04493 -1.83978 -58.7894 -49.6813 -28.9745 6.10442 57.1953 -21.8645 18.8009 GPRESSAVG: 61360 -0.581532 3.08029 -55.3691 -45.5907 -31.6484 10.9873 58.0512 -14.4691 18.7498 TIMING: 61360 CPU: 185.809, 0.00291821/step Wall: 185.809, 0.00291821/step, 0.355567 hours remaining, 204.886719 MB of memory in use. ENERGY: 61360 775.9549 2057.2969 1989.1557 114.9283 -205867.7697 17564.6038 107.5443 0.0000 34304.4360 -148953.8499 299.5892 -183258.2859 -148858.7568 298.6116 -182.1641 -144.8910 556972.1037 -4.7395 -4.4934 PRESSURE: 61400 -8.24053 -61.8963 -133.135 15.0361 -167.528 -6.19747 -33.4387 58.6773 -157.087 GPRESSURE: 61400 2.20195 -99.3153 -129.622 -32.9541 -124.867 -75.2346 10.8152 42.212 -110.867 PRESSAVG: 61400 -107.701 -64.6444 -63.1512 -22.2821 163.133 -47.6969 67.8347 24.2408 -32.7114 GPRESSAVG: 61400 -113.675 -65.8871 -66.927 -25.3442 167.527 -48.6441 66.0651 12.1192 -31.8557 TIMING: 61400 CPU: 185.926, 0.00291116/step Wall: 185.926, 0.00291116/step, 0.354676 hours remaining, 204.886719 MB of memory in use. ENERGY: 61400 711.2299 2100.0601 1980.5052 116.5555 -205867.7064 17553.1909 115.7286 0.0000 34266.5775 -149023.8588 299.2585 -183290.4363 -148928.5423 299.3293 -110.9520 -77.8442 557162.4954 7.5734 7.3322 PRESSURE: 61440 -284.946 69.7447 -179.137 177.555 -291.304 47.9214 -102.809 -18.4829 106.057 GPRESSURE: 61440 -274.187 127.675 -144.848 68.3232 -292.831 51.4029 -149.736 61.0558 210.437 PRESSAVG: 61440 -0.0207409 26.9304 28.5592 122.769 -76.2968 -48.7209 108.274 -56.086 96.8333 GPRESSAVG: 61440 3.87725 33.3021 44.8576 106.797 -74.3463 -50.0992 105.168 -52.9964 92.6277 TIMING: 61440 CPU: 186.043, 0.00294087/step Wall: 186.043, 0.00294087/step, 0.358263 hours remaining, 204.886719 MB of memory in use. ENERGY: 61440 733.7133 2055.1752 1982.7991 115.8649 -206286.2398 17748.1957 108.4355 0.0000 34537.1831 -149004.8729 301.6218 -183542.0560 -148915.6642 300.0773 -156.7314 -118.8602 557300.5792 6.8386 7.3862 PRESSURE: 61480 381.626 -19.9536 212.196 60.5694 -51.1302 105.302 234.133 23.7256 145.169 GPRESSURE: 61480 385.38 -24.1481 280.947 69.8473 -27.0599 118.777 212.258 49.3319 202.604 PRESSAVG: 61480 80.6003 -78.9832 -40.0931 24.6907 -88.5127 38.2179 2.46866 -20.9737 124.447 GPRESSAVG: 61480 79.0601 -85.8938 -57.6597 39.1288 -85.0597 42.5563 -2.01701 -21.7888 122.014 TIMING: 61480 CPU: 186.16, 0.00292798/step Wall: 186.16, 0.00292798/step, 0.35666 hours remaining, 204.886719 MB of memory in use. ENERGY: 61480 744.2826 2050.6152 1994.5810 129.2819 -206204.4614 18003.2024 105.2145 0.0000 34150.0368 -149027.2470 298.2408 -183177.2837 -148928.2970 298.8703 158.5551 186.9748 556808.0464 38.8447 38.6716 PRESSURE: 61520 92.8232 125.203 225.288 131.834 -90.8614 -22.9808 193.948 -69.7223 178.377 GPRESSURE: 61520 171.071 97.7132 144.735 179.632 -44.2892 -57.1662 171.492 -87.6797 175.672 PRESSAVG: 61520 -9.84592 -7.89956 143.199 49.1236 -50.3848 -22.3557 141.864 -108.585 65.8963 GPRESSAVG: 61520 -10.1773 -5.72491 150.597 45.0887 -56.0455 -9.46869 153.398 -122.025 71.8332 TIMING: 61520 CPU: 186.278, 0.00294921/step Wall: 186.278, 0.00294921/step, 0.359214 hours remaining, 204.886719 MB of memory in use. ENERGY: 61520 768.1534 2066.3865 1963.9942 122.1990 -206328.6724 17910.7125 110.1654 0.0000 34276.2946 -149110.7669 299.3434 -183387.0615 -149013.7559 298.2658 60.1130 100.8180 555870.8414 1.8885 1.8701 PRESSURE: 61560 -95.6767 202.273 118.571 63.2419 -16.0792 96.0573 37.3003 91.2875 -207.443 GPRESSURE: 61560 -31.3475 231.038 55.4396 113.689 32.1353 174.57 99.4864 -6.53351 -222.398 PRESSAVG: 61560 -2.50779 82.4904 157.937 16.6686 -123.812 0.114844 91.6323 -13.9526 -6.09101 GPRESSAVG: 61560 4.73792 82.605 160.728 20.9443 -123.026 -7.44875 91.3716 -8.9469 -14.0564 TIMING: 61560 CPU: 186.396, 0.00293919/step Wall: 186.396, 0.00293919/step, 0.357961 hours remaining, 204.886719 MB of memory in use. ENERGY: 61560 701.0757 2059.1509 1995.6772 127.0952 -205946.3194 17516.0038 111.4473 0.0000 34308.9759 -149126.8934 299.6288 -183435.8693 -149034.1070 299.0845 -106.3997 -73.8702 556487.6384 -44.1369 -44.1149 PRESSURE: 61600 86.3553 -7.16937 90.0421 -186.879 -144.436 41.7311 56.4649 -137.54 -323.039 GPRESSURE: 61600 83.3043 -44.5109 35.6582 -149.144 -90.3504 96.9695 59.0818 -136.2 -273.792 PRESSAVG: 61600 112.314 128.885 -3.15195 -55.8623 7.6613 50.6105 -56.5436 -34.6796 -161.894 GPRESSAVG: 61600 108.11 134.687 -2.44243 -46.7418 5.43301 48.3598 -61.8988 -27.1942 -155.471 TIMING: 61600 CPU: 186.512, 0.00288945/step Wall: 186.512, 0.00288945/step, 0.35187 hours remaining, 204.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 61600 732.1693 2092.4361 1997.2429 103.8919 -206310.0692 17832.0125 114.4781 0.0000 34351.1460 -149086.6922 299.9971 -183437.8382 -148992.1423 299.4886 -127.0399 -93.6127 556722.1798 -13.9728 -13.9760 PRESSURE: 61640 -222.18 268.685 27.4043 193.287 -244.287 189.088 -14.8945 14.9732 -405.843 GPRESSURE: 61640 -199.033 241.315 123.671 238.666 -218.322 196.173 49.0354 14.0372 -354.738 PRESSAVG: 61640 30.5738 152.625 33.9199 27.4137 51.4038 229.387 3.52704 20.9411 -293.41 GPRESSAVG: 61640 30.5024 144.738 27.3939 16.6952 52.3741 234.184 9.37464 19.3226 -294.416 TIMING: 61640 CPU: 186.629, 0.0029445/step Wall: 186.629, 0.0029445/step, 0.358542 hours remaining, 204.886719 MB of memory in use. ENERGY: 61640 747.8864 2103.0596 1974.3326 106.4140 -205851.3285 17496.0579 120.1527 0.0000 34140.9488 -149162.4765 298.1614 -183303.4252 -149062.1672 299.5051 -290.7701 -257.3645 558335.9166 -70.4776 -70.5132 PRESSURE: 61680 -104.8 -116.955 56.3908 -68.1601 21.8016 70.3974 21.0298 20.2499 -109.34 GPRESSURE: 61680 -2.60085 -196.739 77.5732 50.4505 41.5249 46.7785 -20.2861 70.7272 -123.007 PRESSAVG: 61680 102.749 40.8336 81.5738 23.0675 21.501 133.433 41.1167 18.9627 -70.5431 GPRESSAVG: 61680 103.71 45.5069 80.8656 22.7459 21.7782 140.389 37.0274 14.4619 -71.1832 TIMING: 61680 CPU: 186.748, 0.00295349/step Wall: 186.748, 0.00295349/step, 0.359604 hours remaining, 204.886719 MB of memory in use. ENERGY: 61680 771.1856 2106.0782 1987.2470 120.1480 -206447.5639 17984.5124 119.5115 0.0000 34201.1384 -149157.7427 298.6870 -183358.8811 -149064.8938 299.1725 -64.1129 -28.0275 557542.7893 17.9022 18.1017 PRESSURE: 61720 -184.957 -108.484 -118.163 25.7483 -59.8687 -217.314 -163.424 -155.743 -165.791 GPRESSURE: 61720 -162.587 -87.4495 -146.711 24.8358 -50.7537 -165.437 -140.71 -234.233 -104.686 PRESSAVG: 61720 -141.424 27.8764 -33.8346 121.773 263.902 -83.9546 -74.1398 -84.1387 -72.3379 GPRESSAVG: 61720 -144.804 26.7975 -26.9815 122.009 269.827 -95.4764 -75.4571 -75.0233 -75.3623 TIMING: 61720 CPU: 186.866, 0.00294994/step Wall: 186.866, 0.00294994/step, 0.359138 hours remaining, 204.886719 MB of memory in use. ENERGY: 61720 729.6391 2070.8717 1960.7048 118.3919 -206090.3513 17669.5576 118.7865 0.0000 34226.6842 -149195.7154 298.9101 -183422.3996 -149109.4145 299.1453 -136.8721 -106.0090 557793.2495 16.7133 16.5536 PRESSURE: 61760 130.858 -24.744 111.865 117.775 -107.962 40.2519 63.4139 176.729 103.468 GPRESSURE: 61760 160.907 -66.5564 -3.00729 83.9067 -65.7661 80.8224 133.205 197.636 122.947 PRESSAVG: 61760 -2.35016 -112.579 -4.78076 33.6146 -97.6705 -33.5366 -62.3112 89.5781 63.9293 GPRESSAVG: 61760 5.40271 -103.685 -11.0977 27.6992 -106.575 -30.1025 -66.4062 85.5422 65.4514 TIMING: 61760 CPU: 186.984, 0.00295762/step Wall: 186.984, 0.00295762/step, 0.360041 hours remaining, 204.886719 MB of memory in use. ENERGY: 61760 785.9850 2057.2181 1973.6053 114.9678 -206393.0284 17945.0174 119.8354 0.0000 34244.9324 -149151.4671 299.0695 -183396.3995 -149052.5787 299.0010 42.1216 72.6958 556817.5495 -12.0304 -11.9071 PRESSURE: 61800 -84.7037 -52.8148 -12.4969 -18.0366 -72.7078 -40.6977 -24.878 81.8078 -219.531 GPRESSURE: 61800 -103.784 29.6352 -24.6812 0.31257 -4.5618 -35.7511 74.2795 15.5595 -168.942 PRESSAVG: 61800 18.2817 -37.2514 15.1851 55.1688 5.41478 58.6718 -3.15769 189.244 -55.7389 GPRESSAVG: 61800 13.6363 -34.7551 16.9792 57.152 6.92037 62.8279 6.4213 184.309 -52.7319 TIMING: 61800 CPU: 187.103, 0.00297884/step Wall: 187.103, 0.00297884/step, 0.362591 hours remaining, 204.886719 MB of memory in use. ENERGY: 61800 732.0692 2096.6799 1979.1780 119.3568 -206210.5896 17687.5301 123.0780 0.0000 34258.3558 -149214.3419 299.1867 -183472.6977 -149120.3389 298.7883 -125.6473 -92.4296 557068.3392 -10.6808 -10.7251 PRESSURE: 61840 317.095 251.445 -38.2852 205.464 -274.394 -210.839 -56.6277 -104.346 -9.19599 GPRESSURE: 61840 328.17 203.384 -60.628 164.589 -258.305 -271.335 -25.9323 -111.428 53.5633 PRESSAVG: 61840 92.9772 83.2433 -83.2465 77.2014 -76.4076 -86.724 -99.4429 18.1689 -79.5643 GPRESSAVG: 61840 94.9046 76.9206 -73.3706 80.4649 -78.7582 -89.0663 -103.32 13.5963 -78.7732 TIMING: 61840 CPU: 187.22, 0.00291638/step Wall: 187.22, 0.00291638/step, 0.354956 hours remaining, 204.886719 MB of memory in use. ENERGY: 61840 756.6051 2104.5488 1995.5015 115.9400 -206562.5278 17960.1194 120.4912 0.0000 34279.6582 -149229.6636 299.3728 -183509.3217 -149145.7409 298.1714 11.1685 41.1428 555935.4527 -20.9983 -20.8756 PRESSURE: 61880 -26.161 112.657 -119.698 -14.3049 -42.5297 -204.402 -87.3908 -59.163 411.11 GPRESSURE: 61880 -26.5934 211.41 -98.6674 -20.2935 26.3112 -154.764 -68.832 -131.79 447.33 PRESSAVG: 61880 62.0526 121.796 -50.3797 32.8463 -169.553 -252.27 -34.9983 -116.052 64.4515 GPRESSAVG: 61880 58.4356 122.77 -66.455 22.7933 -168.561 -247.762 -33.3262 -111.691 67.4229 TIMING: 61880 CPU: 187.336, 0.00290153/step Wall: 187.336, 0.00290154/step, 0.353117 hours remaining, 204.886719 MB of memory in use. ENERGY: 61880 716.6585 2073.1489 1979.4900 114.4553 -206284.4688 17769.6650 120.0078 0.0000 34220.5122 -149290.5310 298.8562 -183511.0432 -149193.8412 299.4624 114.1397 149.0161 555792.4845 -14.3495 -14.2343 PRESSURE: 61920 114.609 138.64 -17.6821 65.0549 -88.138 -40.978 82.9261 91.4648 43.7715 GPRESSURE: 61920 160.009 67.8404 15.3736 68.6837 -128.167 -92.2678 128.379 100.291 147.809 PRESSAVG: 61920 139.637 146.511 -70.3058 33.5209 -270.875 -243.907 -0.101492 -107.359 42.5243 GPRESSAVG: 61920 138.157 146.113 -64.6386 42.0665 -269.371 -245.214 -1.33192 -110.649 41.8607 TIMING: 61920 CPU: 187.453, 0.0029228/step Wall: 187.453, 0.0029228/step, 0.355672 hours remaining, 204.886719 MB of memory in use. ENERGY: 61920 696.8329 2133.5126 1970.5128 118.5685 -206395.1994 17753.2655 120.3508 0.0000 34303.1060 -149299.0503 299.5776 -183602.1563 -149199.3110 299.0940 23.4143 59.8836 556155.9510 -29.5711 -29.7846 PRESSURE: 61960 128.767 79.9728 -90.3058 82.6822 134.209 -75.2107 -82.563 -69.6218 129.795 GPRESSURE: 61960 164.978 0.285665 21.0645 138.723 82.3456 -90.2764 -23.421 -47.3066 237.792 PRESSAVG: 61960 -3.11955 32.308 -153.369 11.3272 -62.4849 -104.259 -104.772 -18.732 161.321 GPRESSAVG: 61960 -0.867987 38.0338 -144.984 3.02858 -60.3757 -115.138 -105.399 -9.59366 157.257 TIMING: 61960 CPU: 187.569, 0.00291231/step Wall: 187.569, 0.00291231/step, 0.354364 hours remaining, 204.886719 MB of memory in use. ENERGY: 61960 715.1840 2165.4613 1977.6726 123.6232 -206540.2029 17891.4077 113.9100 0.0000 34220.8598 -149332.0843 298.8593 -183552.9440 -149236.9028 299.0462 130.9235 161.7053 555836.4012 31.9055 32.0044 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62000 -88.9841 -93.891 27.4632 -47.3936 -176.649 192.913 23.5683 122.127 100.96 GPRESSURE: 62000 -82.21 -139.512 -11.0229 -60.5125 -135.607 93.7517 -39.1532 111.383 146.947 PRESSAVG: 62000 -56.7414 95.6454 -40.3656 109.275 -9.074 31.9425 -31.9656 -22.4814 106.602 GPRESSAVG: 62000 -56.2301 87.4471 -51.3191 114.952 -13.6941 21.3306 -39.6869 -25.1628 110.265 TIMING: 62000 CPU: 187.723, 0.0038423/step Wall: 187.723, 0.0038423/step, 0.46748 hours remaining, 205.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62000 742.0538 2107.8514 1994.6010 116.0207 -206223.2721 17675.9462 107.9545 0.0000 34124.0051 -149354.8395 298.0134 -183478.8446 -149265.5328 298.9752 -54.8908 -23.6236 555649.2887 13.5956 13.4469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 PRESSURE: 62040 -130.812 -63.8586 38.4539 7.83676 -308.489 74.8096 54.1273 10.5533 -170.031 GPRESSURE: 62040 -165.989 -53.371 23.0011 -14.8841 -281.352 79.9154 93.3335 -33.9902 -41.3044 PRESSAVG: 62040 -59.0412 -149.799 -76.3055 -70.4877 -121.755 20.1658 -65.4829 -36.6655 156.504 GPRESSAVG: 62040 -61.5424 -149.562 -69.9111 -70.4024 -114.004 31.5783 -55.5623 -29.5576 152.635 TIMING: 62040 CPU: 187.845, 0.00304502/step Wall: 187.845, 0.00304502/step, 0.370444 hours remaining, 205.011719 MB of memory in use. ENERGY: 62040 737.7960 2061.3738 1980.5459 118.8002 -206063.2202 17489.0282 110.7140 0.0000 34186.0431 -149378.9190 298.5552 -183564.9621 -149278.5941 299.2890 -203.1108 -162.8820 556469.8244 -8.0974 -7.6370 PRESSURE: 62080 222.732 -38.675 119.651 -17.0597 -73.3261 3.64735 167.627 -66.5207 149.159 GPRESSURE: 62080 191.095 -53.3499 99.3083 -69.5856 -14.6426 -74.6709 151.207 -79.4079 227.111 PRESSAVG: 62080 -54.8305 18.2315 -11.2133 58.5227 1.00491 88.6747 17.3511 10.9975 52.1367 GPRESSAVG: 62080 -56.7791 12.3803 -14.6647 70.4015 -3.45286 84.5023 12.3843 16.3869 55.4576 TIMING: 62080 CPU: 187.961, 0.00290608/step Wall: 187.961, 0.00290608/step, 0.353509 hours remaining, 205.011719 MB of memory in use. ENERGY: 62080 731.3243 2075.9885 1992.4266 111.7708 -206504.8405 17877.3326 105.8902 0.0000 34237.9677 -149372.1398 299.0087 -183610.1075 -149273.8381 298.3492 99.5216 134.5212 555424.8734 -0.5630 -1.5915 PRESSURE: 62120 75.6107 -47.5657 -72.0096 -59.5169 -214.872 2.50089 -4.08041 -27.1221 77.2532 GPRESSURE: 62120 64.4315 -126.286 -124.244 -30.5956 -122.494 -8.85637 -12.8389 -35.476 97.4002 PRESSAVG: 62120 9.98997 -33.9873 -23.2698 -35.1111 -57.5735 127.525 38.4814 84.9069 -12.6719 GPRESSAVG: 62120 13.9924 -27.9853 -24.1331 -41.3694 -56.0582 133.151 32.3246 84.6348 -17.4123 TIMING: 62120 CPU: 188.078, 0.00293978/step Wall: 188.078, 0.00293978/step, 0.357575 hours remaining, 205.011719 MB of memory in use. ENERGY: 62120 720.4845 2089.2219 1974.3348 112.5329 -206315.4088 17740.2807 108.5633 0.0000 34209.9113 -149360.0792 298.7637 -183569.9906 -149255.1201 298.4800 -20.6692 13.1125 555942.8161 -20.0851 -19.8260 PRESSURE: 62160 -171.762 2.43337 18.1231 8.11628 -86.9483 4.12841 65.6155 120.813 -138.048 GPRESSURE: 62160 -136.844 23.0907 23.5573 -24.8642 -35.4695 -5.14502 39.1429 177.804 -111.7 PRESSAVG: 62160 -5.41013 4.05131 -22.4634 -2.96327 -81.7643 -44.1016 37.647 -18.2299 59.8926 GPRESSAVG: 62160 -9.52152 7.19654 -14.5674 -3.28918 -80.784 -40.6567 49.5782 -26.0143 63.6399 TIMING: 62160 CPU: 188.196, 0.00293935/step Wall: 188.196, 0.00293935/step, 0.35749 hours remaining, 205.011719 MB of memory in use. ENERGY: 62160 742.7059 2101.3862 1971.1044 114.7290 -206043.7497 17621.6145 110.7552 0.0000 34083.5722 -149297.8823 297.6603 -183381.4545 -149197.8675 298.1442 -132.2530 -94.6710 555408.9509 -9.0939 -8.8886 PRESSURE: 62200 183.059 30.7179 -97.0929 47.1254 -44.7853 -8.81849 -2.82034 166.921 228.699 GPRESSURE: 62200 228.214 5.34456 -93.3118 -31.3221 -16.708 -9.93908 13.0765 50.4472 256.493 PRESSAVG: 62200 -21.0625 92.6652 -13.351 105.59 32.8055 -42.0369 48.5468 110.187 99.2807 GPRESSAVG: 62200 -13.7307 95.9345 -24.206 101.624 29.3678 -35.133 57.0309 103.876 95.5667 TIMING: 62200 CPU: 188.312, 0.00290467/step Wall: 188.312, 0.00290467/step, 0.35324 hours remaining, 205.011719 MB of memory in use. ENERGY: 62200 724.1956 2063.2642 1998.0235 109.7209 -206431.1963 17932.4049 108.3119 0.0000 34136.6597 -149358.6156 298.1239 -183495.2753 -149270.8229 298.9016 122.3243 155.9994 555137.3918 37.0079 37.0679 PRESSURE: 62240 51.0135 -11.9637 -107.548 44.4309 106.426 -35.7528 18.8812 179.112 225.173 GPRESSURE: 62240 109.205 -15.3186 -127.372 63.3895 127.963 -26.3831 44.9394 111.502 252.681 PRESSAVG: 62240 129.794 -0.569041 -68.7079 39.4117 7.87542 -49.4317 59.5381 146.428 -57.5329 GPRESSAVG: 62240 127.316 -7.41831 -67.1673 36.7565 5.80319 -57.9777 47.9516 148.6 -52.5639 TIMING: 62240 CPU: 188.43, 0.00293529/step Wall: 188.43, 0.00293529/step, 0.356931 hours remaining, 205.011719 MB of memory in use. ENERGY: 62240 738.4349 2073.9724 1984.9268 108.1628 -206426.4793 18031.1103 115.0198 0.0000 34161.0259 -149213.8265 298.3367 -183374.8524 -149112.0286 298.8051 127.5376 163.2832 555351.1684 26.7122 26.8518 PRESSURE: 62280 24.864 -131.287 -40.1148 -82.2842 207.207 -113.702 36.7527 12.7011 12.6216 GPRESSURE: 62280 92.2499 -91.716 9.65573 -135.226 206.12 -199.902 53.5893 97.8668 55.0045 PRESSAVG: 62280 -46.5355 -84.3013 17.1288 -35.476 71.5856 -94.1264 118.809 82.0703 -81.4277 GPRESSAVG: 62280 -44.7154 -80.1335 23.0011 -23.0073 78.9633 -93.2597 115.944 83.6928 -90.296 TIMING: 62280 CPU: 188.547, 0.00294111/step Wall: 188.547, 0.00294111/step, 0.357606 hours remaining, 205.011719 MB of memory in use. ENERGY: 62280 722.5705 2074.6938 1977.0301 119.0977 -206336.6345 17884.6053 120.4481 0.0000 34201.7977 -149236.3912 298.6928 -183438.1890 -149139.9676 298.5520 81.5641 117.7913 555675.4461 -18.7925 -18.6827 PRESSURE: 62320 -229.609 121.845 -290.466 153.893 -61.2329 -249.342 -135.579 -158.446 120.83 GPRESSURE: 62320 -214.641 139.071 -279.689 89.1796 16.1646 -213.297 -162.399 -126.163 128.464 PRESSAVG: 62320 -56.2569 -79.6256 -157.472 -41.3675 41.8453 -169.809 -38.0687 -52.0864 -44.3805 GPRESSAVG: 62320 -60.7461 -79.5796 -166.866 -49.6183 44.6758 -172.517 -32.9819 -40.2126 -42.8607 TIMING: 62320 CPU: 188.664, 0.00292591/step Wall: 188.664, 0.00292591/step, 0.355726 hours remaining, 205.011719 MB of memory in use. ENERGY: 62320 710.3462 2133.2413 1986.9184 120.3479 -206169.7823 17623.4366 111.6619 0.0000 34242.9590 -149240.8710 299.0523 -183483.8300 -149148.4905 299.1916 -56.6706 -23.3378 555638.7917 -19.5974 -19.6437 PRESSURE: 62360 -466.278 20.5143 -161.849 41.7851 -267.182 98.972 -16.6529 89.3763 5.62695 GPRESSURE: 62360 -390.619 72.7649 -39.5789 77.2989 -215.021 129.019 -67.1943 106.737 -14.1361 PRESSAVG: 62360 -211.217 29.5983 -161.037 67.1903 2.65505 -9.45907 -3.38295 13.9614 180.63 GPRESSAVG: 62360 -206 19.8872 -152.975 75.3094 -5.91801 4.93925 -8.772 -1.86723 184.985 TIMING: 62360 CPU: 188.78, 0.00290557/step Wall: 188.78, 0.00290557/step, 0.35322 hours remaining, 205.011719 MB of memory in use. ENERGY: 62360 763.4710 2113.3080 2009.8507 131.6322 -205976.2134 17521.5235 104.7776 0.0000 34116.0402 -149215.6102 297.9439 -183331.6503 -149126.0345 298.6111 -242.6112 -206.5920 556852.4311 -9.3107 -8.9778 PRESSURE: 62400 -45.8965 239.549 19.2084 244.975 -138.096 146.79 111.626 -10.0546 -107.482 GPRESSURE: 62400 -38.0867 214.776 12.6515 157.208 -116.218 173.885 62.6652 -59.2336 -36.8398 PRESSAVG: 62400 -65.6137 76.0442 53.9669 76.3731 -19.953 111.114 187.433 35.4095 8.11436 GPRESSAVG: 62400 -68.1746 71.4439 57.1432 69.8657 -17.0341 100.002 180.163 34.6404 8.11433 TIMING: 62400 CPU: 188.898, 0.00294849/step Wall: 188.898, 0.0029485/step, 0.358406 hours remaining, 205.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62400 755.1280 2054.4433 2002.2171 113.2751 -206219.4400 17748.4908 102.3598 0.0000 34326.8789 -149116.6470 299.7852 -183443.5259 -149019.1016 298.9076 -97.1581 -63.7150 557407.3028 -25.8174 -25.6981 PRESSURE: 62440 -473.214 79.8545 121.505 111.341 10.8102 134.022 128.48 -74.4611 -327.456 GPRESSURE: 62440 -367.007 102.15 96.3242 86.0592 54.3699 83.1328 144.087 -91.9416 -362.819 PRESSAVG: 62440 -116.85 23.0116 74.0005 42.1919 -51.1688 177.138 110.674 -15.1268 36.0801 GPRESSAVG: 62440 -115.458 38.8936 64.0968 44.1151 -48.5371 177.22 133.319 -13.2955 33.5812 TIMING: 62440 CPU: 189.015, 0.00291657/step Wall: 189.015, 0.00291657/step, 0.354492 hours remaining, 205.011719 MB of memory in use. ENERGY: 62440 742.4139 2057.3953 2005.1277 128.8295 -205859.2892 17716.6181 119.8086 0.0000 34089.9917 -148999.1044 297.7164 -183089.0962 -148898.2312 298.7504 -263.2867 -225.1518 558835.8238 -43.9796 -43.4715 PRESSURE: 62480 -164.172 -167.136 86.4897 -118.554 32.3085 23.939 26.3247 -110.631 -24.0738 GPRESSURE: 62480 -88.5686 -186.625 104.388 -153.434 30.2256 -13.1471 55.2577 -106.013 1.36639 PRESSAVG: 62480 -85.5417 -3.38105 171.477 46.5771 141.779 127.671 137.885 -34.2824 -13.3165 GPRESSAVG: 62480 -89.8036 -9.26481 178.694 50.3763 143.987 123.217 119.885 -29.7349 -11.6702 TIMING: 62480 CPU: 189.132, 0.00293366/step Wall: 189.132, 0.00293366/step, 0.356537 hours remaining, 205.011719 MB of memory in use. ENERGY: 62480 763.4689 2057.5910 1988.1122 126.4325 -206270.5465 17958.3300 120.3225 0.0000 34235.9150 -149020.3743 298.9908 -183256.2894 -148919.1925 298.5299 -51.9789 -18.9922 557360.4687 14.3070 14.1710 PRESSURE: 62520 76.8487 74.5423 136.857 91.607 462.009 -139.79 82.4051 -246.052 283.248 GPRESSURE: 62520 194.605 165.336 204.049 81.9429 457.159 -190.564 63.1508 -134.679 271.682 PRESSAVG: 62520 -20.7108 -48.9967 157.745 -18.708 119.116 56.4786 100.346 -60.9499 25.1686 GPRESSAVG: 62520 -13.7276 -49.5357 153.22 -21.0517 114.262 65.4554 106.736 -59.6184 21.7451 TIMING: 62520 CPU: 189.249, 0.00292469/step Wall: 189.249, 0.00292469/step, 0.355415 hours remaining, 205.011719 MB of memory in use. ENERGY: 62520 708.4074 2066.1706 1980.2780 118.8063 -206586.3142 18163.8065 124.5218 0.0000 34318.8941 -149105.4296 299.7154 -183424.3236 -149014.7404 298.3783 274.0354 307.8153 556063.1948 41.1914 40.7598 PRESSURE: 62560 49.4817 -100.259 -54.1225 -86.8494 61.9129 1.40367 -70.9712 -7.87743 157.415 GPRESSURE: 62560 87.1707 -120.921 -19.1718 -84.3341 97.1586 -74.029 -22.0765 -53.7644 183.065 PRESSAVG: 62560 18.3167 -46.0012 92.0311 -39.0184 -76.6326 -84.9816 66.4316 -148.536 132.483 GPRESSAVG: 62560 12.4255 -46.5951 94.5031 -43.8406 -70.1585 -89.2536 65.8655 -146.239 131.624 TIMING: 62560 CPU: 189.366, 0.0029064/step Wall: 189.366, 0.0029064/step, 0.35316 hours remaining, 205.011719 MB of memory in use. ENERGY: 62560 752.9564 2108.3109 1992.4848 130.0837 -206341.6848 17950.9168 118.1814 0.0000 34251.1554 -149037.5954 299.1239 -183288.7508 -148946.9041 299.4515 89.6033 122.4646 556575.6992 24.7224 24.6303 PRESSURE: 62600 -106.169 -164.181 -51.5771 -159.445 38.6329 7.46075 -56.5167 96.4877 5.58892 GPRESSURE: 62600 -49.3012 -82.1401 23.4913 -132.937 51.4155 72.4668 -63.7471 95.7487 41.0498 PRESSAVG: 62600 -41.7621 -7.72708 -52.4791 3.74637 90.4589 52.8339 -66.3974 85.451 -2.82079 GPRESSAVG: 62600 -42.4495 -16.9563 -57.6528 17.6441 88.2877 61.1369 -63.687 75.5904 0.971397 TIMING: 62600 CPU: 189.483, 0.0029422/step Wall: 189.483, 0.0029422/step, 0.357478 hours remaining, 205.011719 MB of memory in use. ENERGY: 62600 735.8460 2055.7972 1974.7868 123.8458 -205923.8104 17716.2369 115.4016 0.0000 34217.7114 -148984.1848 298.8318 -183201.8961 -148885.0516 298.9599 -20.6489 14.3880 556811.1135 15.2920 15.6032 PRESSURE: 62640 -139.621 -37.1834 154.38 19.169 -162.514 -133.913 224.458 42.8887 -158.859 GPRESSURE: 62640 -62.4165 -13.8648 178.527 66.4046 -151.626 -57.9741 239.14 63.4835 -150.134 PRESSAVG: 62640 -25.7635 -105.645 67.4172 -65.2231 27.7787 -95.3932 99.9108 41.3091 -36.8322 GPRESSAVG: 62640 -26.8106 -84.8466 71.2276 -82.3209 28.274 -104.814 91.6452 46.7274 -37.1643 TIMING: 62640 CPU: 189.601, 0.00294094/step Wall: 189.601, 0.00294094/step, 0.357292 hours remaining, 205.011719 MB of memory in use. ENERGY: 62640 766.6707 2054.4373 1978.4704 115.3646 -206061.3265 17672.1288 116.0753 0.0000 34370.3487 -148987.8307 300.1648 -183358.1793 -148889.2197 299.1444 -153.6643 -121.3920 555364.9737 -11.6057 -11.9003 PRESSURE: 62680 -257.145 -51.2774 -71.2631 -48.9351 -110.667 -177.429 -21.5625 -14.2851 15.5183 GPRESSURE: 62680 -124.733 0.61648 -76.9138 -90.3213 -54.8659 -201.992 -49.378 97.117 -58.1302 PRESSAVG: 62680 -60.6865 25.5649 -3.57704 59.1375 51.0228 -168.581 51.6029 -10.0038 37.6943 GPRESSAVG: 62680 -61.2375 25.6095 -10.2934 55.9741 53.9627 -162.95 52.0519 -9.03849 35.4197 TIMING: 62680 CPU: 189.718, 0.00292094/step Wall: 189.718, 0.00292093/step, 0.354829 hours remaining, 205.011719 MB of memory in use. ENERGY: 62680 741.8586 2117.4801 1986.2586 120.0301 -205789.7195 17527.1682 115.8956 0.0000 34257.0270 -148924.0014 299.1751 -183181.0284 -148821.2448 299.6801 -117.4315 -79.2431 555772.9716 9.3436 9.3816 PRESSURE: 62720 -167.623 -25.8786 -188.809 -54.3906 -313.249 -60.8187 -53.068 132.433 -367.333 GPRESSURE: 62720 -103.898 55.3013 -209.665 -24.0947 -315.715 -142.45 3.37111 118.415 -330.165 PRESSAVG: 62720 16.561 179.511 -125.115 150.268 0.589351 -154.28 -28.5885 35.0738 5.96967 GPRESSAVG: 62720 19.882 170.852 -116.762 164.616 -5.53862 -164.712 -21.7329 44.2435 8.64483 TIMING: 62720 CPU: 189.835, 0.0029357/step Wall: 189.835, 0.0029357/step, 0.35659 hours remaining, 205.011719 MB of memory in use. ENERGY: 62720 742.1000 2085.1742 2004.0163 137.4857 -205654.6763 17455.3429 130.5900 0.0000 34192.8360 -148907.1312 298.6145 -183099.9672 -148818.6628 299.6966 -282.7351 -249.9261 556600.7642 7.7067 7.6627 PRESSURE: 62760 50.469 189.957 161.805 173.568 -107.014 63.0969 239.909 253.361 177.955 GPRESSURE: 62760 98.8558 151.892 111.821 231.367 -71.5317 127.525 238.786 132.975 201.937 PRESSAVG: 62760 -6.52192 112.021 -2.50506 90.1967 -139.102 -41.7525 103.864 134.11 32.092 GPRESSAVG: 62760 -7.02643 111.508 -5.13475 92.6246 -143.196 -34.9141 106.185 129.996 36.8367 TIMING: 62760 CPU: 189.953, 0.00294432/step Wall: 189.953, 0.00294432/step, 0.357605 hours remaining, 205.011719 MB of memory in use. ENERGY: 62760 727.3231 2143.5842 1987.2844 100.7498 -206302.6167 17835.1938 123.2794 0.0000 34449.0207 -148936.1813 300.8519 -183385.2020 -148844.2913 300.0487 40.4699 76.4205 556187.4518 -37.8441 -37.7952 PRESSURE: 62800 -106.33 -75.6544 -28.3332 -63.8115 -71.6966 -48.8928 47.3325 74.0264 -76.0788 GPRESSURE: 62800 -68.0892 -57.8742 -132.634 -70.5791 -54.8031 -163.199 150.156 54.3572 -39.2498 PRESSAVG: 62800 111.556 36.9825 5.53235 28.3945 -71.5729 39.1364 79.9099 206.209 94.2975 GPRESSAVG: 62800 111.405 28.5008 6.50443 26.5269 -66.4116 32.7045 76.4301 205.896 90.2673 TIMING: 62800 CPU: 190.071, 0.00294876/step Wall: 190.071, 0.00294876/step, 0.358111 hours remaining, 205.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 62800 742.1834 2092.5749 1998.1966 126.1109 -206090.5263 17908.7766 127.7388 0.0000 34093.9050 -149001.0401 297.7506 -183094.9451 -148907.7973 299.7830 -84.7019 -54.0474 557620.4825 44.7601 45.0868 PRESSURE: 62840 -63.1426 -84.4676 -154.542 -68.3473 -263.953 -7.82926 -27.2345 -46.3478 320.932 GPRESSURE: 62840 0.560966 -90.0798 -251.981 -50.4932 -208.589 83.3759 18.8541 14.4315 316.872 PRESSAVG: 62840 39.1497 -60.3951 -65.7443 -43.5265 -163.912 -3.49716 24.8574 39.0927 83.2121 GPRESSAVG: 62840 36.6793 -57.3077 -72.0616 -52.9725 -162.787 10.3617 27.1379 33.7412 83.9201 TIMING: 62840 CPU: 190.187, 0.00290009/step Wall: 190.187, 0.00290009/step, 0.352168 hours remaining, 205.011719 MB of memory in use. ENERGY: 62840 748.8329 2112.5188 1984.8873 120.5528 -206126.0685 17865.7339 106.0688 0.0000 34148.9144 -149038.5596 298.2310 -183187.4740 -148947.9645 298.8476 -2.0546 36.2812 557102.1373 -13.8502 -14.0624 PRESSURE: 62880 -161.511 154.033 5.38597 200.362 5.84634 159.954 152.114 10.9286 -12.3759 GPRESSURE: 62880 -155.831 140.318 1.96098 160.926 79.1841 177.444 152.468 114.027 17.6211 PRESSAVG: 62880 34.1706 -32.8529 -72.5576 3.15426 -47.2554 101.915 71.2461 -0.701178 142.989 GPRESSAVG: 62880 30.1284 -28.3486 -61.6836 16.8175 -43.1596 106.443 66.0479 0.215215 144.142 TIMING: 62880 CPU: 190.304, 0.00291507/step Wall: 190.304, 0.00291507/step, 0.353955 hours remaining, 205.011719 MB of memory in use. ENERGY: 62880 748.5495 2070.1092 1973.5984 121.3186 -205877.6323 17704.8903 102.9567 0.0000 34130.2365 -149025.9731 298.0678 -183156.2096 -148932.0993 298.5339 -56.0136 -19.6753 557260.2990 43.3013 43.7035 PRESSURE: 62920 378.777 73.7841 -90.6505 119.089 -96.9281 -80.9456 115.615 -161.723 167.676 GPRESSURE: 62920 454.702 69.4626 -28.7569 172.23 -53.0282 -90.4686 78.0956 -46.9976 156.445 PRESSAVG: 62920 0.777656 72.1427 -143.412 120.756 -78.6707 54.5615 34.8632 -66.658 25.2999 GPRESSAVG: 62920 7.54704 68.8603 -133.152 119.012 -82.5467 32.5849 30.796 -51.4223 22.8712 TIMING: 62920 CPU: 190.42, 0.00290002/step Wall: 190.42, 0.00290002/step, 0.352094 hours remaining, 205.011719 MB of memory in use. ENERGY: 62920 751.5833 2041.1069 1976.2617 106.5495 -206383.2357 18113.7394 115.1043 0.0000 34311.1743 -148967.7162 299.6480 -183278.8905 -148873.8217 299.3807 149.8418 186.0396 556990.3974 -17.5311 -17.3762 PRESSURE: 62960 -1.30755 56.6668 -30.0647 71.2118 -177.424 105.413 116.346 45.6197 37.3448 GPRESSURE: 62960 1.41489 -42.3071 -152.857 84.7795 -165.014 23.131 225.015 46.0218 122.916 PRESSAVG: 62960 -27.0657 19.052 -87.596 42.2501 -95.0931 36.0497 107.61 -31.8773 29.2607 GPRESSAVG: 62960 -26.1883 26.0513 -102.993 30.87 -99.8708 47.5232 117.695 -47.2423 33.4348 TIMING: 62960 CPU: 190.537, 0.00293937/step Wall: 190.537, 0.00293937/step, 0.356839 hours remaining, 205.011719 MB of memory in use. ENERGY: 62960 725.6012 2067.6552 1986.4253 109.1046 -206166.1677 17808.0196 120.1275 0.0000 34382.4659 -148966.7683 300.2706 -183349.2342 -148864.0956 298.9639 -47.1289 -13.5609 557473.1788 -30.9660 -30.8748 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 63000 -179.251 86.3341 -10.3966 93.8243 180.712 -15.3339 101.001 -23.3911 197.987 GPRESSURE: 63000 -164.673 81.888 -16.0048 136.077 172.151 -59.307 66.9578 28.0362 287.016 PRESSAVG: 63000 -122.808 11.0843 10.6685 20.3506 -16.1926 -58.0373 121.423 -83.4592 216.513 GPRESSAVG: 63000 -125.264 7.00799 16.0979 32.9422 -16.2611 -59.7785 120.384 -86.9971 219.351 TIMING: 63000 CPU: 190.67, 0.00331155/step Wall: 190.67, 0.00331155/step, 0.401985 hours remaining, 205.011719 MB of memory in use. ENERGY: 63000 734.1479 2052.0114 1992.0031 112.5546 -206323.8103 17998.4108 110.9691 0.0000 34341.0766 -148982.6368 299.9092 -183323.7134 -148892.8216 299.4544 66.4827 98.1648 557235.7447 25.8374 25.9420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 PRESSURE: 63040 -11.8737 -10.4586 -153.619 0.868159 -130.063 -55.4941 -95.4769 14.5606 -67.1497 GPRESSURE: 63040 43.4317 -36.4184 -157.153 50.6036 -102.979 -73.7457 -86.6377 76.8477 -41.2597 PRESSAVG: 63040 -172.133 9.69833 -113.167 12.9813 33.6878 3.93642 -17.7454 28.4575 120.188 GPRESSAVG: 63040 -169.624 12.291 -127.817 7.01736 41.2779 0.821205 -15.1229 40.14 111.363 TIMING: 63040 CPU: 190.789, 0.00298535/step Wall: 190.789, 0.00298534/step, 0.362354 hours remaining, 205.011719 MB of memory in use. ENERGY: 63040 744.9962 2090.1741 1987.6045 103.5746 -206285.7700 17986.8955 108.9979 0.0000 34292.1084 -148971.4187 299.4815 -183263.5271 -148882.1833 300.3808 -69.6954 -33.6022 558487.6470 -6.0856 -5.6608 PRESSURE: 63080 -138.337 35.0644 202.03 21.6254 26.4828 -86.1087 135.034 38.645 -157.799 GPRESSURE: 63080 -66.543 23.6259 179.941 31.1858 -0.979657 -38.1058 148.981 -7.56894 -99.4521 PRESSAVG: 63080 110.033 -43.5921 13.6496 -26.5121 -64.9351 -68.0802 10.772 26.6293 -95.7594 GPRESSAVG: 63080 112.049 -56.2652 34.2873 -17.0694 -72.0576 -57.6276 4.81489 10.8952 -89.9694 TIMING: 63080 CPU: 190.906, 0.00291431/step Wall: 190.906, 0.00291431/step, 0.353701 hours remaining, 205.011719 MB of memory in use. ENERGY: 63080 736.6144 2109.2197 1976.8660 109.5315 -206210.6005 17958.2976 115.6876 0.0000 34210.9839 -148993.3997 298.7730 -183204.3836 -148897.4604 299.8510 -89.8844 -55.6582 557898.0934 -16.8870 -16.6594 PRESSURE: 63120 126.442 128.983 96.6034 57.009 101.995 -26.5208 14.7387 5.37534 164.074 GPRESSURE: 63120 155.865 31.0831 122.003 114.789 164.671 17.3435 29.522 28.3797 159.747 PRESSAVG: 63120 40.2183 78.1558 137.376 19.8586 20.3062 -68.9747 35.2257 29.3282 -30.9402 GPRESSAVG: 63120 35.6097 90.0118 136.256 8.55958 24.8977 -70.8591 34.3545 40.3636 -31.1444 TIMING: 63120 CPU: 191.022, 0.00289775/step Wall: 191.022, 0.00289775/step, 0.351658 hours remaining, 205.011719 MB of memory in use. ENERGY: 63120 723.8638 2088.9768 2003.9860 113.7156 -206524.8144 18129.6081 111.4625 0.0000 34273.7658 -149079.4356 299.3213 -183353.2014 -148987.9777 299.3522 130.8370 160.0944 556845.4137 9.8614 9.7877 PRESSURE: 63160 115.634 68.7628 -166.267 -14.6098 -155.68 126.736 -158.774 62.4571 38.11 GPRESSURE: 63160 147.877 124.524 -124.879 -45.2439 -65.0431 147.769 -144.807 -7.40111 10.4099 PRESSAVG: 63160 127.508 25.6931 66.9749 -40.8745 96.0738 95.6955 23.7541 82.771 -133.465 GPRESSAVG: 63160 133.091 20.1605 58.6092 -40.0934 97.7536 92.6924 35.8606 76.5076 -140.141 TIMING: 63160 CPU: 191.137, 0.00289118/step Wall: 191.137, 0.00289118/step, 0.350829 hours remaining, 205.011719 MB of memory in use. ENERGY: 63160 732.6414 2071.1371 2004.8515 107.9981 -206028.1042 17817.8771 108.1775 0.0000 34063.4445 -149121.9769 297.4845 -183185.4214 -149027.5550 298.9972 -0.6451 31.0812 557973.9822 30.0389 30.2345 PRESSURE: 63200 301.353 166.819 6.88972 83.7927 416.914 13.7387 43.5642 -97.1827 317.225 GPRESSURE: 63200 306.169 -15.2839 -53.3064 109.466 390.719 12.1925 0.25362 -150.579 440.921 PRESSAVG: 63200 -16.4661 51.1875 -99.9793 -36.1642 -66.1651 -53.5675 -61.7812 -145.725 37.9591 GPRESSAVG: 63200 -19.1277 47.1659 -106.439 -28.5729 -72.3904 -55.7195 -64.0445 -137.643 47.4213 TIMING: 63200 CPU: 191.254, 0.00291258/step Wall: 191.254, 0.00291258/step, 0.353393 hours remaining, 205.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63200 693.3313 2057.1835 1993.8356 118.6698 -206662.6082 18251.4756 110.2362 0.0000 34337.8850 -149099.9912 299.8813 -183437.8762 -149003.0371 298.9818 345.1639 379.2697 556351.2788 -14.8907 -14.6990 PRESSURE: 63240 -74.7986 136.661 7.77198 32.0304 61.2645 39.2127 72.881 -93.7799 427.216 GPRESSURE: 63240 -56.07 105.131 25.6665 -79.6766 78.3066 -15.5235 74.8325 -147.59 477.122 PRESSAVG: 63240 -28.6254 153.653 15.6045 54.008 24.5974 47.5635 57.0419 -83.8173 149.046 GPRESSAVG: 63240 -21.4291 164.75 20.2493 44.2959 25.0183 57.9133 59.8216 -93.044 141.451 TIMING: 63240 CPU: 191.37, 0.00291675/step Wall: 191.37, 0.00291675/step, 0.353867 hours remaining, 205.011719 MB of memory in use. ENERGY: 63240 722.4724 2035.0540 1997.9447 116.9435 -206350.3825 17982.6080 104.9008 0.0000 34307.2048 -149083.2543 299.6134 -183390.4592 -148987.3907 298.2599 137.8939 166.4528 557356.2415 48.3392 48.3466 PRESSURE: 63280 3.21323 222.727 25.3164 198.737 208.882 93.1643 66.6421 36.0318 27.765 GPRESSURE: 63280 -1.99734 246.406 3.89972 168.725 254.82 52.0871 133.52 51.2848 86.4112 PRESSAVG: 63280 -24.6845 116.432 22.7924 48.2877 -40.3895 0.351238 82.8986 -95.2626 61.1053 GPRESSAVG: 63280 -31.9477 112.786 24.0815 52.9531 -37.1947 -9.45058 75.0081 -87.9132 65.3054 TIMING: 63280 CPU: 191.486, 0.00288974/step Wall: 191.486, 0.00288974/step, 0.350558 hours remaining, 205.011719 MB of memory in use. ENERGY: 63280 745.4335 2067.7579 1990.3771 116.4625 -206155.2912 17880.9902 110.4304 0.0000 34307.4124 -148936.4272 299.6152 -183243.8396 -148831.6317 299.4100 79.9532 113.0779 557991.3956 -1.3229 -1.2790 PRESSURE: 63320 -160.881 -77.5055 79.7096 10.3355 -195.455 -39.4186 20.1367 -21.5859 -142.184 GPRESSURE: 63320 -82.2204 -17.4922 111.287 -21.1993 -138.787 -43.9815 41.804 -88.0028 -187.162 PRESSAVG: 63320 23.5575 91.8862 59.29 122.683 9.8188 -15.5704 51.2857 -36.3627 -26.4958 GPRESSAVG: 63320 17.8187 93.9886 67.8499 119.105 12.0101 -17.6931 47.4782 -35.6467 -24.2328 TIMING: 63320 CPU: 191.604, 0.00294187/step Wall: 191.604, 0.00294187/step, 0.356849 hours remaining, 205.011719 MB of memory in use. ENERGY: 63320 739.7016 2069.4698 1978.0842 106.0587 -206090.2488 17779.5248 120.2479 0.0000 34348.7079 -148948.4538 299.9758 -183297.1617 -148866.3333 299.6599 -166.1736 -136.0564 558368.5706 2.2935 1.8653 PRESSURE: 63360 190.237 -17.5028 144.575 69.7907 -47.3797 188.956 90.1966 89.9091 328.972 GPRESSURE: 63360 201.605 -7.01471 205.056 106.098 0.0483373 207.899 37.2591 42.353 362.12 PRESSAVG: 63360 -65.1957 -127.056 103.997 -35.8993 20.8327 44.9967 42.8586 11.9763 24.818 GPRESSAVG: 63360 -60.8151 -131.271 90.1993 -36.3272 20.0607 50.4883 47.8955 7.06881 22.1841 TIMING: 63360 CPU: 191.721, 0.00292489/step Wall: 191.721, 0.00292489/step, 0.354757 hours remaining, 205.011719 MB of memory in use. ENERGY: 63360 730.8041 2069.6752 1984.9820 121.2148 -206606.9602 18207.3693 113.7198 0.0000 34366.7459 -149012.4490 300.1333 -183379.1950 -148909.1663 299.7506 157.2765 187.9246 557692.0406 -6.5150 -6.1901 PRESSURE: 63400 -229.903 -110.355 170.265 -53.1189 29.5793 236.661 127.242 116.887 334.973 GPRESSURE: 63400 -131.174 -108.32 168.305 -78.4269 22.1298 320.952 166.248 98.8702 341.025 PRESSAVG: 63400 -66.0582 -80.755 142.331 0.371956 -23.7694 13.8466 97.9559 -106.916 155.054 GPRESSAVG: 63400 -61.744 -80.2583 148.229 -2.27975 -24.8256 11.0978 97.4627 -106.271 152.057 TIMING: 63400 CPU: 191.837, 0.00291589/step Wall: 191.837, 0.00291589/step, 0.353632 hours remaining, 205.011719 MB of memory in use. ENERGY: 63400 757.7107 2100.0104 2006.8678 111.2429 -206144.9362 17923.9862 114.4947 0.0000 34050.9511 -149079.6723 297.3754 -183130.6234 -148981.6154 298.6210 44.8830 77.3269 556938.2790 21.7421 21.8292 PRESSURE: 63440 -81.1687 17.2103 -31.8781 84.9358 -209.95 161.728 -19.205 43.1026 175.407 GPRESSURE: 63440 -18.3712 55.3206 -81.7019 117.647 -132.431 155.409 -33.6524 81.625 136.454 PRESSAVG: 63440 -50.7681 8.84259 37.1429 61.7933 -125.519 158.697 19.1484 43.2043 208.256 GPRESSAVG: 63440 -53.0379 9.8148 41.6151 66.53 -120.846 147.386 15.8447 54.223 205.313 TIMING: 63440 CPU: 191.953, 0.0028883/step Wall: 191.953, 0.0028883/step, 0.350255 hours remaining, 205.011719 MB of memory in use. ENERGY: 63440 761.4879 2023.5462 1989.4628 131.4890 -205892.0181 17637.4161 116.3342 0.0000 34133.5553 -149098.7265 298.0968 -183232.2817 -149000.5298 298.3508 -38.5705 -4.7827 557061.9004 10.6564 10.4765 PRESSURE: 63480 24.012 -107.831 -122.266 17.0585 148.486 -6.54468 -109.563 -45.4351 546.238 GPRESSURE: 63480 62.8752 -73.6086 -44.2207 -124.479 158.866 3.07228 -165.357 -91.9766 586.943 PRESSAVG: 63480 -94.2979 -92.0475 -26.1248 13.3606 -113.441 207.036 -13.4391 125.548 178.598 GPRESSAVG: 63480 -95.3239 -91.841 -25.3792 10.2907 -115.047 216.513 -11.5774 119.41 181.151 TIMING: 63480 CPU: 192.069, 0.00290531/step Wall: 192.069, 0.00290531/step, 0.352285 hours remaining, 205.011719 MB of memory in use. ENERGY: 63480 735.4277 2016.2619 1983.9816 120.1222 -206147.8923 17977.7553 114.3115 0.0000 34170.7997 -149029.2324 298.4221 -183200.0321 -148928.9447 298.0012 239.5786 269.5615 555670.5667 -9.7134 -9.7398 PRESSURE: 63520 276.48 -242.455 34.4696 -104.298 211.689 4.09137 109.203 50.0063 337.471 GPRESSURE: 63520 331.764 -97.6525 -22.965 -135.451 254.08 34.2089 103.939 40.5583 341.161 PRESSAVG: 63520 -46.6967 -125.57 -16.3164 14.4866 -40.7561 33.8857 31.2986 36.3 89.6599 GPRESSAVG: 63520 -49.2187 -119.563 -20.3189 22.6916 -40.2222 41.2528 26.5397 34.6075 91.1816 TIMING: 63520 CPU: 192.187, 0.00294289/step Wall: 192.187, 0.00294289/step, 0.356809 hours remaining, 205.011719 MB of memory in use. ENERGY: 63520 737.4950 2084.4996 1972.2482 126.1710 -206452.3676 18178.2544 111.9735 0.0000 34156.7390 -149084.9870 298.2993 -183241.7259 -148994.7588 299.0551 275.2133 309.0015 554909.3588 0.7357 0.5802 PRESSURE: 63560 65.3265 118.631 -276.193 205.544 23.1868 -129.221 -223.209 -67.5353 414.813 GPRESSURE: 63560 63.2163 92.8539 -275.63 169.568 112.279 -133.507 -229.433 -76.6216 430.023 PRESSAVG: 63560 -84.602 -12.4554 -31.85 102.139 -14.3711 -92.3763 45.4518 -27.6616 233.266 GPRESSAVG: 63560 -81.6593 -19.9383 -33.278 96.7902 -18.1587 -93.7339 44.1438 -35.2063 233.981 TIMING: 63560 CPU: 192.304, 0.00293619/step Wall: 192.304, 0.00293619/step, 0.355964 hours remaining, 205.011719 MB of memory in use. ENERGY: 63560 746.9477 2037.8702 1993.9352 108.7304 -206489.8753 18044.3398 111.7719 0.0000 34334.4478 -149111.8323 299.8513 -183446.2801 -149017.2280 299.3831 167.7755 201.8393 556075.0421 44.7643 44.7209 PRESSURE: 63600 -193.283 -139.523 -51.7087 -123.116 91.8274 -87.5217 -0.800023 -81.9363 107.633 GPRESSURE: 63600 -177.706 -153.99 -44.0026 -132.59 131.917 -72.2841 -28.6227 -61.3044 158.486 PRESSAVG: 63600 -126.993 -14.0145 -40.2432 34.6538 70.1928 -77.3213 -0.427458 -41.0219 28.1869 GPRESSAVG: 63600 -125.971 -10.5551 -38.0814 29.2059 73.7087 -85.7092 4.69822 -35.7702 22.8819 TIMING: 63600 CPU: 192.421, 0.00293079/step Wall: 192.421, 0.00293079/step, 0.355277 hours remaining, 205.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 63600 740.3435 2065.6105 2001.0664 107.0829 -206126.1680 17840.1639 107.3618 0.0000 34131.0169 -149133.5220 298.0747 -183264.5389 -149035.2033 298.5694 2.0592 37.5659 557072.2124 -9.5377 -9.7936 PRESSURE: 63640 -59.1207 59.0804 41.3789 56.2824 87.0154 -38.7165 109.4 -102.251 10.4113 GPRESSURE: 63640 -24.7551 131.605 97.758 88.545 157.922 -21.6224 102.229 -66.4558 11.4661 PRESSAVG: 63640 -23.4703 41.7335 -48.0114 41.0033 -13.9667 46.9108 22.8215 16.7142 5.06625 GPRESSAVG: 63640 -22.395 50.1348 -45.2837 33.5085 -17.0401 52.2142 21.9471 16.6211 7.66646 TIMING: 63640 CPU: 192.539, 0.00294231/step Wall: 192.539, 0.00294231/step, 0.35664 hours remaining, 205.011719 MB of memory in use. ENERGY: 63640 711.8201 2072.8067 1953.0467 127.3472 -206017.1771 17793.2170 104.1031 0.0000 34184.0081 -149070.8283 298.5374 -183254.8363 -148969.6649 297.7484 12.7687 48.2111 557471.5062 -10.7903 -10.5895 PRESSURE: 63680 -34.4575 -43.8066 -154.161 -28.586 -8.94548 -97.7682 -75.7874 -171.379 143.638 GPRESSURE: 63680 46.2211 -30.8595 -194.062 -76.4133 68.1456 -155.465 -129.762 -120.615 95.9669 PRESSAVG: 63680 -154.5 -16.4835 -47.9703 -7.58765 86.9082 9.5086 27.9397 -73.2506 -3.96784 GPRESSAVG: 63680 -156.726 -18.3408 -41.5533 0.264971 93.9738 6.70976 26.9837 -75.5512 -8.38619 TIMING: 63680 CPU: 192.656, 0.0029251/step Wall: 192.656, 0.0029251/step, 0.354522 hours remaining, 205.011719 MB of memory in use. ENERGY: 63680 763.4155 2079.7272 1980.9984 115.9558 -206350.2039 17835.9638 103.2740 0.0000 34384.3627 -149086.5066 300.2872 -183470.8693 -148989.6398 299.0222 33.4116 70.1112 557102.5948 -23.8532 -23.7127 PRESSURE: 63720 -14.4075 8.03278 -25.0955 -5.22383 133.522 -5.28091 -38.4969 2.0808 19.6266 GPRESSURE: 63720 28.2299 -64.5316 -61.597 34.0727 177.55 16.35 -28.7063 22.0639 25.8855 PRESSAVG: 63720 33.9106 54.4147 -76.6892 53.0376 70.2169 -33.1176 -41.4328 -75.1583 -65.5898 GPRESSAVG: 63720 31.225 39.2067 -83.8415 55.7738 64.7277 -24.4447 -43.21 -73.9374 -59.5945 TIMING: 63720 CPU: 192.772, 0.0029002/step Wall: 192.772, 0.0029002/step, 0.351472 hours remaining, 205.011719 MB of memory in use. ENERGY: 63720 767.1603 2094.9296 1973.0258 119.9887 -206428.6685 17961.2829 117.7954 0.0000 34320.4576 -149074.0283 299.7291 -183394.4859 -148978.9469 300.1412 46.2469 77.2218 557055.7872 12.8459 12.1194 PRESSURE: 63760 28.2203 15.8297 116.058 20.39 -33.3575 -145.201 46.0412 17.1889 185.414 GPRESSURE: 63760 85.2687 45.8137 39.2914 -23.7207 3.75188 -172.026 49.5043 7.13118 189.35 PRESSAVG: 63760 -14.6722 -37.6911 71.2352 -38.6098 3.63307 -65.4588 26.0937 36.1976 106.713 GPRESSAVG: 63760 -12.7071 -25.9219 70.8312 -37.0139 1.24604 -72.747 24.0569 40.563 106.998 TIMING: 63760 CPU: 192.889, 0.00293328/step Wall: 192.889, 0.00293328/step, 0.355448 hours remaining, 205.011719 MB of memory in use. ENERGY: 63760 730.8412 2113.1957 1953.3621 120.8087 -206143.8715 17865.1429 124.0432 0.0000 34125.4833 -149110.9945 298.0263 -183236.4778 -149017.0911 298.8608 60.0922 92.7901 556473.3055 31.8913 31.8457 PRESSURE: 63800 -128.112 -53.5238 23.8562 -43.777 -227.717 -176.076 1.32393 84.9178 -116.263 GPRESSURE: 63800 -113.1 -139.121 58.8734 -77.6467 -176.819 -259.481 -39.359 155.531 -63.1543 PRESSAVG: 63800 -95.7785 51.36 37.8028 51.4213 -86.446 -158.227 -18.883 55.5774 90.3719 GPRESSAVG: 63800 -95.0804 58.1493 35.0455 41.2319 -88.4869 -156.044 -11.9422 53.6984 93.5561 TIMING: 63800 CPU: 193.006, 0.00290829/step Wall: 193.006, 0.00290829/step, 0.352387 hours remaining, 205.011719 MB of memory in use. ENERGY: 63800 778.1667 2033.9108 1973.2149 106.7140 -206201.6400 17714.9085 120.5840 0.0000 34329.7360 -149144.4051 299.8101 -183474.1411 -149042.3901 299.1506 -157.3637 -117.6912 556477.2224 -30.6175 -30.0037 PRESSURE: 63840 -273.949 -54.3182 226.748 -46.3179 7.66973 -330.065 173.839 -128.098 -130.313 GPRESSURE: 63840 -237.073 -42.8399 258.662 -37.3762 47.1139 -365.21 142.962 -111.572 -102.425 PRESSAVG: 63840 15.7123 -101.058 40.0594 -87.4415 19.6454 -193.621 13.6284 55.4452 88.9517 GPRESSAVG: 63840 9.88345 -111.439 44.5134 -77.9087 28.6602 -192.919 10.9402 57.1441 86.0352 TIMING: 63840 CPU: 193.122, 0.00289732/step Wall: 193.122, 0.00289732/step, 0.351026 hours remaining, 205.011719 MB of memory in use. ENERGY: 63840 741.6008 2071.3985 2002.7560 106.5281 -206171.5235 17634.4122 114.3187 0.0000 34263.6340 -149236.8751 299.2328 -183500.5091 -149137.6292 299.3085 -132.1974 -97.4615 555931.0841 41.4365 41.5263 PRESSURE: 63880 -108.902 -115.707 -6.56829 -144.501 -92.5784 -36.2691 31.8235 -14.4675 -457.552 GPRESSURE: 63880 -63.8679 -66.2506 36.931 -178.726 -87.7556 10.7066 -68.6271 -31.8596 -405.3 PRESSAVG: 63880 7.26204 15.318 72.3889 4.32017 67.6105 -91.7198 66.1453 24.6344 -104.189 GPRESSAVG: 63880 11.5528 18.9241 68.2227 2.776 63.5606 -87.1232 72.3174 21.1993 -105.145 TIMING: 63880 CPU: 193.237, 0.00287148/step Wall: 193.237, 0.00287148/step, 0.347863 hours remaining, 205.011719 MB of memory in use. ENERGY: 63880 742.3347 1995.1190 1974.2751 113.1873 -205843.6808 17488.1978 117.1866 0.0000 34202.3046 -149211.0755 298.6972 -183413.3802 -149103.5347 299.0967 -219.6774 -185.6413 556281.2776 -9.7723 -10.0107 PRESSURE: 63920 -122.382 90.7393 -196.821 65.3848 -190.093 -4.33988 -154.632 -117.044 -189.393 GPRESSURE: 63920 -41.9554 139.728 -208.346 -30.3899 -198.812 -61.0904 -148.945 -129.194 -143.133 PRESSAVG: 63920 90.4221 -72.1316 -82.14 -99.6765 -15.4028 4.51547 -21.6955 -52.5998 -135.251 GPRESSAVG: 63920 84.3028 -81.615 -81.1952 -87.7503 -14.8016 2.96167 -30.41 -48.0343 -129.062 TIMING: 63920 CPU: 193.352, 0.00289631/step Wall: 193.352, 0.00289631/step, 0.35084 hours remaining, 205.011719 MB of memory in use. ENERGY: 63920 721.9368 2047.4608 2000.7854 113.9781 -206367.7636 17762.1886 118.9739 0.0000 34406.3078 -149196.1322 300.4788 -183602.4400 -149092.0208 298.2981 -167.2894 -127.9670 556805.1663 -20.0772 -19.8535 PRESSURE: 63960 19.0061 -35.2842 35.0602 -53.3861 26.6802 228.726 80.0475 75.7642 -69.1928 GPRESSURE: 63960 54.3618 -18.8494 95.3135 -101.636 96.1558 230.81 72.9571 56.7146 -80.3219 PRESSAVG: 63960 172.08 -10.5173 -111.292 -44.4889 -43.9459 91.6909 -69.6596 -56.6272 -37.7274 GPRESSAVG: 63960 177.296 -4.99385 -113.644 -48.2295 -45.5024 89.8269 -55.3943 -58.4818 -42.1424 TIMING: 63960 CPU: 193.468, 0.00289773/step Wall: 193.468, 0.00289773/step, 0.350979 hours remaining, 205.011719 MB of memory in use. ENERGY: 63960 708.0701 2082.4581 1988.5362 110.8556 -206472.8076 17846.5820 121.5550 0.0000 34360.6314 -149254.1192 300.0799 -183614.7506 -149153.6958 299.0057 -7.8355 23.3985 556498.9668 30.1355 29.8838 WRITING COORDINATES TO DCD FILE Equilibration.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 141.885 40.3682 -2.589 62.6458 -92.9997 -35.5077 -7.71342 -29.7478 -11.2347 GPRESSURE: 64000 187.547 162.093 3.40571 -61.6008 -80.3754 -42.8724 -13.0311 -24.0343 31.0507 PRESSAVG: 64000 61.8276 -47.1782 -79.3982 -36.5741 -147.381 -25.8907 -69.9226 -100.613 -97.2107 GPRESSAVG: 64000 57.0282 -41.983 -76.7441 -45.8943 -143.504 -32.3422 -82.9197 -104.884 -96.4251 TIMING: 64000 CPU: 193.626, 0.00394856/step Wall: 193.626, 0.00394856/step, 0.478214 hours remaining, 205.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64000 694.3392 2103.8596 1993.3032 114.8736 -206518.4415 18019.4254 116.6003 0.0000 34233.4475 -149242.5928 298.9692 -183476.0403 -149153.6186 298.7818 12.5503 46.0741 556173.0293 -60.9215 -60.9670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 PRESSURE: 64040 43.205 77.6258 -126.33 92.6986 -221.554 -240.075 -128.619 -116.279 -247.022 GPRESSURE: 64040 39.4589 92.1577 -120.061 106.397 -206.971 -120.808 -87.4636 -116.751 -167.469 PRESSAVG: 64040 58.1574 -33.0272 -147.132 -5.69668 -56.9161 -104.52 -133.124 -34.1433 101.189 GPRESSAVG: 64040 57.6095 -37.2257 -141.667 -4.65139 -57.9357 -102.551 -130.204 -28.6729 103.57 TIMING: 64040 CPU: 193.746, 0.00300457/step Wall: 193.746, 0.00300457/step, 0.363854 hours remaining, 205.214844 MB of memory in use. ENERGY: 64040 764.7072 2096.5786 1978.6033 118.3169 -206218.2663 17706.8713 116.7922 0.0000 34249.6980 -149186.6989 299.1111 -183436.3969 -149092.9951 299.7039 -141.7904 -111.6601 556478.8219 34.1433 34.4147 PRESSURE: 64080 -335.478 -104.544 -37.6284 -119.766 -162.897 -82.5676 -62.3415 55.5718 -344.904 GPRESSURE: 64080 -366.183 -39.5311 -74.6463 -150.598 -125.495 -42.4623 -124.938 52.3365 -250.91 PRESSAVG: 64080 43.6703 66.1529 -7.15367 59.2995 -90.6428 -180.677 -41.5377 -37.9049 9.60482 GPRESSAVG: 64080 48.8967 64.2442 -6.75505 59.9862 -90.6395 -183.576 -45.2155 -44.3632 4.87428 TIMING: 64080 CPU: 193.864, 0.00295077/step Wall: 193.864, 0.00295077/step, 0.357305 hours remaining, 205.214844 MB of memory in use. ENERGY: 64080 765.8480 2046.1814 1975.3461 116.0782 -205745.4217 17411.1094 115.7980 0.0000 34193.7268 -149121.3338 298.6223 -183315.0606 -149026.2153 299.4909 -281.0928 -247.5292 557463.8609 -12.4559 -12.2895 PRESSURE: 64120 80.1946 94.7952 -222.44 49.976 191.963 -140.059 -248.579 -61.6874 -258.754 GPRESSURE: 64120 184.679 141.992 -165.394 62.0384 181.983 -123.778 -138.058 30.6359 -258.479 PRESSAVG: 64120 24.4848 13.2953 -56.5502 -16.5134 -26.2607 -110.226 -70.9868 -7.26738 -82.5142 GPRESSAVG: 64120 23.3671 12.8396 -63.0881 -12.116 -32.2598 -105.81 -53.7601 -7.40429 -74.7077 TIMING: 64120 CPU: 193.982, 0.00294151/step Wall: 193.982, 0.00294151/step, 0.356151 hours remaining, 205.410156 MB of memory in use. ENERGY: 64120 715.5505 2127.9233 1977.3615 109.7024 -206400.8787 17959.6242 112.7559 0.0000 34164.0472 -149233.9136 298.3631 -183397.9608 -149139.2099 298.2735 4.4680 36.0611 555827.9364 -28.0967 -27.8668 PRESSURE: 64160 -114.634 -25.7676 54.5113 -23.0439 -64.0385 148.189 -2.6397 223.243 -205.026 GPRESSURE: 64160 -86.116 -130.659 114.365 -52.3421 -38.0569 155.505 -6.66708 152.592 -151.255 PRESSAVG: 64160 -65.2166 22.6335 19.8834 -7.55994 187.443 30.155 -46.2251 104.482 13.8327 GPRESSAVG: 64160 -64.8175 16.8465 30.4922 -9.21439 188.435 27.6027 -58.1445 106.797 12.6651 TIMING: 64160 CPU: 194.101, 0.0029621/step Wall: 194.101, 0.0029621/step, 0.358612 hours remaining, 205.410156 MB of memory in use. ENERGY: 64160 766.7485 2065.7573 2001.6719 123.6437 -206533.0446 17856.7558 121.4716 0.0000 34459.1989 -149137.7967 300.9408 -183596.9956 -149037.0540 299.1185 -127.8997 -91.8093 556285.3442 45.3532 45.4276 PRESSURE: 64200 252.157 -67.0419 -244.321 -50.495 191.794 63.4979 -177.105 82.0347 -267.1 GPRESSURE: 64200 227.526 -25.2071 -187.174 -101.36 251.406 76.0561 -129.198 128.485 -202.267 PRESSAVG: 64200 -7.32371 -30.8679 5.19809 -17.569 113 54.4553 17.6881 94.7308 -194.791 GPRESSAVG: 64200 -8.1354 -29.4932 -3.37443 -18.4438 121.501 57.168 23.3379 98.734 -201.503 TIMING: 64200 CPU: 194.217, 0.0029005/step Wall: 194.217, 0.0029005/step, 0.351122 hours remaining, 205.410156 MB of memory in use. ENERGY: 64200 691.3702 2074.7888 1986.4532 117.4010 -206544.6919 17954.5293 113.6491 0.0000 34467.4225 -149139.0779 301.0126 -183606.5004 -149035.1417 299.5209 58.9501 92.2218 556033.8774 -29.7048 -29.3790 PRESSURE: 64240 -53.1655 -51.8689 -100.498 -40.3418 72.7734 127.03 5.93046 94.7676 -154.261 GPRESSURE: 64240 -6.35947 -11.0436 -123.913 -16.5566 97.8433 103.433 22.8497 128.808 -122.763 PRESSAVG: 64240 86.6086 -51.7256 -156.257 -33.302 163.174 79.4682 -67.7929 75.9595 -114.759 GPRESSAVG: 64240 94.3522 -47.9394 -156.951 -29.7942 156.231 73.0546 -75.2146 77.8889 -115.808 TIMING: 64240 CPU: 194.333, 0.0028984/step Wall: 194.333, 0.0028984/step, 0.350835 hours remaining, 205.410156 MB of memory in use. ENERGY: 64240 699.8478 2101.7699 1979.7018 132.3077 -206418.1794 17935.4603 115.5925 0.0000 34347.6130 -149105.8865 299.9662 -183453.4995 -149007.5082 299.6187 -44.8843 -10.4263 556390.9887 45.0076 44.9251 PRESSURE: 64280 -229.691 -59.2634 25.6669 -76.4833 -495.786 24.5867 97.9453 -37.7521 18.0254 GPRESSURE: 64280 -181.903 4.01796 19.9847 -131.108 -442.843 93.3014 138.252 -8.17787 39.5477 PRESSAVG: 64280 0.208723 85.5488 -44.8552 79.2388 -140.107 52.5157 51.2595 15.9567 25.8236 GPRESSAVG: 64280 -7.25852 88.1522 -40.0946 76.862 -134.7 60.8426 45.4876 3.90798 27.7184 TIMING: 64280 CPU: 194.45, 0.00293347/step Wall: 194.45, 0.00293347/step, 0.355047 hours remaining, 205.410156 MB of memory in use. ENERGY: 64280 754.4897 2097.0815 1975.3021 109.9233 -206008.4037 17562.8925 115.6423 0.0000 34219.3648 -149173.7074 298.8462 -183393.0723 -149082.3794 299.9403 -235.8173 -195.0660 557116.2836 -38.0249 -38.0799 LDB: ============= START OF LOAD BALANCING ============== 197.86 LDB: ============== END OF LOAD BALANCING =============== 197.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 197.861 PRESSURE: 64320 -91.9888 22.8119 216.455 -34.8128 -109.594 -78.4989 285.698 -158.617 198.651 GPRESSURE: 64320 -49.8038 -3.43326 255.056 -15.2567 -72.0466 -81.7235 268.728 -81.1909 228.442 PRESSAVG: 64320 -32.9261 -7.29466 12.8996 -33.1848 -138.626 74.9595 95.9685 -24.5103 198.586 GPRESSAVG: 64320 -28.3866 -5.44056 2.81791 -45.46 -145.752 68.6753 101.252 -18.1922 201.685 TIMING: 64320 CPU: 194.569, 0.0029748/step Wall: 194.569, 0.0029748/step, 0.360017 hours remaining, 203.269531 MB of memory in use. ENERGY: 64320 774.8925 2060.6914 1989.8235 128.3157 -206440.1210 17876.8693 122.7728 0.0000 34210.7047 -149276.0512 298.7706 -183486.7558 -149181.4930 299.3727 -0.9771 35.5306 555732.3712 9.0112 9.1822 PRESSURE: 64360 161.8 -7.50861 116.204 -78.0894 209.136 134.325 97.302 85.2661 199.074 GPRESSURE: 64360 180.532 9.43996 123.064 -97.3557 238.275 20.5928 77.4939 124.399 241.809 PRESSAVG: 64360 83.0821 10.3774 67.5872 -58.607 -91.4709 114.954 90.0197 62.407 55.6555 GPRESSAVG: 64360 81.4283 11.9504 69.5956 -44.7073 -89.5854 127.48 88.1149 58.4783 55.5912 TIMING: 64360 CPU: 194.686, 0.00292037/step Wall: 194.686, 0.00292037/step, 0.353398 hours remaining, 203.730469 MB of memory in use. ENERGY: 64360 760.1184 2047.3736 1978.0509 114.3296 -206329.9009 17963.5612 122.3421 0.0000 34087.8523 -149256.2726 297.6977 -183344.1250 -149162.5961 299.1371 190.0031 220.2051 555897.9370 15.7556 15.8114 LDB: ============= START OF LOAD BALANCING ============== 198.155 LDB: Largest compute 4820 load 0.029364 is 25.1% of average load 0.117159 LDB: Average compute 0.001712 is 1.5% of average load 0.117159 LDB: TIME 198.157 LOAD: AVG 0.117159 MAX 0.160221 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 203.73 MB LDB: TIME 198.157 LOAD: AVG 0.117159 MAX 0.160221 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.789 MB LDB: TIME 198.158 LOAD: AVG 0.117159 MAX 0.160221 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 198.159 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 198.163 PRESSURE: 64400 207.077 109.893 -140.345 31.0928 234.277 135.129 -162.173 75.6587 454.782 GPRESSURE: 64400 274.233 146.534 -110.49 45.4122 283.979 128.853 -141.802 84.3665 438.034 PRESSAVG: 64400 -48.4582 10.0822 68.6077 -72.6054 174.979 208.361 29.8143 158.94 -33.8757 GPRESSAVG: 64400 -46.2815 8.41996 75.2409 -69.9234 171.672 196.49 40.1739 168.261 -33.0243 TIMING: 64400 CPU: 194.813, 0.00317098/step Wall: 194.813, 0.00317098/step, 0.383689 hours remaining, 205.097656 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: 64400 747.8510 2065.8218 1993.4730 111.6285 -206438.9542 18081.4749 126.2657 0.0000 34111.2569 -149201.1825 297.9021 -183312.4394 -149100.2728 298.6925 298.7117 332.0821 556155.2103 30.8818 30.7889 PRESSURE: 64440 -244.819 -130.78 -26.8193 -157.62 -15.3114 116.531 44.2289 82.972 -26.4131 GPRESSURE: 64440 -211.974 -127.731 -80.9161 -172.258 -14.2766 62.7384 26.9691 96.4566 47.4195 PRESSAVG: 64440 -44.5423 7.16767 -102.484 -39.9472 25.6756 149.6 -80.0445 98.8043 64.0434 GPRESSAVG: 64440 -46.5223 -0.644129 -86.0961 -38.4889 29.5413 153.032 -98.9177 85.7442 62.4721 TIMING: 64440 CPU: 194.928, 0.00289792/step Wall: 194.928, 0.00289792/step, 0.350616 hours remaining, 205.300781 MB of memory in use. ENERGY: 64440 756.2941 2030.4547 1991.3614 132.9298 -206260.0539 17722.9542 112.1521 0.0000 34261.0325 -149252.8750 299.2101 -183513.9075 -149157.1246 299.3881 -95.5144 -59.6104 557561.9629 15.0589 15.1637 PRESSURE: 64480 -152.904 -59.5926 -76.9357 -15.135 -157.882 131.308 -37.638 125.606 -19.1166 GPRESSURE: 64480 -101.032 -16.515 -38.4025 -6.77977 -110.304 82.316 -39.0546 175.202 -23.6744 PRESSAVG: 64480 -93.579 52.5126 -55.274 61.2719 -44.2782 105.809 18.9996 90.9941 -26.1767 GPRESSAVG: 64480 -94.7871 46.968 -81.1419 68.8585 -47.9675 100.919 36.0667 108.4 -21.0404 TIMING: 64480 CPU: 195.045, 0.00291861/step Wall: 195.045, 0.00291861/step, 0.353087 hours remaining, 205.300781 MB of memory in use. ENERGY: 64480 749.8349 2072.6285 1996.4772 105.7555 -206482.9669 17955.2851 114.1586 0.0000 34295.6460 -149193.1811 299.5124 -183488.8271 -149101.3672 299.3325 -109.9674 -78.3369 558392.4011 -54.6780 -54.5983 PRESSURE: 64520 156.243 9.08187 121.247 136.823 14.4619 150.874 103.967 161.879 69.3086 GPRESSURE: 64520 179.719 23.9362 146.915 179.148 39.5557 81.4175 73.3456 144.455 131.229 PRESSAVG: 64520 -77.1833 -101.246 -33.2522 -17.3698 54.1634 130.729 -26.3152 125.546 105.435 GPRESSAVG: 64520 -68.5599 -85.0766 -25.7572 -32.2436 52.7067 146.813 -22.6108 100.667 99.0801 TIMING: 64520 CPU: 195.161, 0.00290011/step Wall: 195.161, 0.00290011/step, 0.350817 hours remaining, 205.300781 MB of memory in use. ENERGY: 64520 724.0285 2054.5337 1992.0784 120.6636 -206292.0078 17999.5596 111.2446 0.0000 34083.9732 -149205.9263 297.6638 -183289.8995 -149109.0876 298.9710 80.0046 116.8343 558186.1165 27.4716 27.7423 PRESSURE: 64560 -303.42 -3.01144 -108.184 112.285 -87.7192 -151.6 -113.009 -40.2087 166.548 GPRESSURE: 64560 -234.361 -30.3073 -80.8614 150.395 -49.8646 -207.094 -142.472 -42.01 158.974 PRESSAVG: 64560 -245.782 -45.1089 -63.4831 93.1882 -109.504 -24.4552 -85.4533 47.6342 282.675 GPRESSAVG: 64560 -251.355 -49.5823 -67.5621 93.5182 -105.002 -32.751 -98.4141 66.5406 283.068 TIMING: 64560 CPU: 195.278, 0.00293018/step Wall: 195.278, 0.00293018/step, 0.354421 hours remaining, 205.300781 MB of memory in use. ENERGY: 64560 792.4058 2055.8845 1996.3184 115.2939 -206450.0224 17948.8030 122.9718 0.0000 34193.0612 -149225.2839 298.6165 -183418.3451 -149126.8774 297.7719 -74.8637 -41.7506 557911.7614 -24.2038 -24.4297 PRESSURE: 64600 -52.6717 4.17488 -48.0059 74.7423 1.59476 -253.058 -50.2131 -80.8398 111.162 GPRESSURE: 64600 -60.0419 65.4809 -39.0422 39.7244 78.9594 -244.082 -52.9702 -134.69 153.16 PRESSAVG: 64600 -275.435 -68.3767 -77.7389 24.3333 50.6532 -112.281 -76.2127 21.7717 171.848 GPRESSAVG: 64600 -272.629 -81.0751 -68.3663 33.7203 48.2344 -114.382 -70.0641 14.676 172.623 TIMING: 64600 CPU: 195.398, 0.00298318/step Wall: 195.398, 0.00298319/step, 0.3608 hours remaining, 205.300781 MB of memory in use. ENERGY: 64600 752.6244 2028.0373 1993.6012 126.1157 -206395.1428 17891.3639 112.8759 0.0000 34239.5286 -149250.9958 299.0223 -183490.5244 -149153.6621 298.6625 20.0285 57.3593 557542.7273 -17.6445 -17.2570 PRESSURE: 64640 -176.641 -24.67 109.785 -83.461 -50.0803 -9.94366 77.1419 80.6061 174.088 GPRESSURE: 64640 -143.156 -69.8491 100.408 -36.4608 -8.05957 12.3698 57.857 47.6946 194.8 PRESSAVG: 64640 -85.1171 58.0721 43.7389 57.9607 -109.851 -161.876 15.6973 -24.7038 160.311 GPRESSAVG: 64640 -88.3046 71.4381 36.4084 50.0922 -103.702 -160.952 15.3843 -24.7431 158.418 TIMING: 64640 CPU: 195.514, 0.00290666/step Wall: 195.514, 0.00290665/step, 0.351511 hours remaining, 205.300781 MB of memory in use. ENERGY: 64640 726.9417 2021.1461 2001.6836 111.8362 -205956.3777 17657.1779 111.4296 0.0000 34171.4898 -149154.6727 298.4281 -183326.1625 -149059.2622 298.2823 -17.5444 14.5282 557562.1722 -11.5524 -11.1962 PRESSURE: 64680 -131.062 -44.4963 99.5896 -121.54 -209.662 -67.1152 66.3719 -33.207 -40.8502 GPRESSURE: 64680 -128.87 -27.8377 79.6807 -145.109 -203.781 -71.4992 104.488 -18.8193 59.5575 PRESSAVG: 64680 -157.213 -49.9491 29.5982 -122.556 -87.1921 -51.1559 1.13843 14.254 211.519 GPRESSAVG: 64680 -154.935 -49.9163 37.1262 -121.801 -91.5073 -40.2205 -7.13315 7.58796 212.564 TIMING: 64680 CPU: 195.629, 0.00288776/step Wall: 195.629, 0.00288776/step, 0.349195 hours remaining, 205.300781 MB of memory in use. ENERGY: 64680 723.5820 2072.8104 1995.9473 112.9903 -206015.2687 17686.0370 119.9202 0.0000 34163.5617 -149140.4199 298.3589 -183303.9816 -149044.5145 298.3919 -127.1914 -91.0313 557441.5290 -10.9623 -11.2929 PRESSURE: 64720 25.0319 48.5113 31.2216 -66.0635 -39.6023 -34.7118 -18.4287 -118.293 2.18106 GPRESSURE: 64720 17.3509 53.2393 66.2396 -106.471 -11.0462 -18.5079 -61.4637 -116.403 70.7417 PRESSAVG: 64720 120.142 55.6806 37.1651 -33.5451 -138.491 102.865 -3.61521 52.7207 -67.149 GPRESSAVG: 64720 111.193 53.1155 35.7266 -32.0687 -129.544 95.6644 -3.87229 64.7168 -68.3809 TIMING: 64720 CPU: 195.745, 0.00288978/step Wall: 195.745, 0.00288978/step, 0.349407 hours remaining, 205.300781 MB of memory in use. ENERGY: 64720 704.4886 2068.0686 1977.1225 112.0076 -206118.8501 17849.2848 114.1020 0.0000 34190.6519 -149103.1241 298.5955 -183293.7760 -149011.1177 298.4089 -4.1298 25.6822 557637.5164 -28.4995 -28.9107 PRESSURE: 64760 204.461 -37.8564 64.369 -192.33 -74.6282 187.078 23.2651 96.2004 -193.797 GPRESSURE: 64760 225.408 -49.218 114.48 -203.897 -59.8256 134.517 -19.6627 61.4896 -123.082 PRESSAVG: 64760 134.871 16.2908 66.6352 -121.489 -121.354 139.439 7.41779 56.8856 41.1126 GPRESSAVG: 64760 140.858 7.17624 75.8093 -121.901 -127.773 133.064 2.99778 57.0332 41.1321 TIMING: 64760 CPU: 195.86, 0.0028803/step Wall: 195.86, 0.0028803/step, 0.348228 hours remaining, 205.300781 MB of memory in use. ENERGY: 64760 727.8442 1994.7900 1998.8004 111.9744 -206119.4442 17959.7373 116.9612 0.0000 34178.5331 -149030.8035 298.4896 -183209.3367 -148936.4486 299.2464 -21.3215 14.1666 557033.9505 18.2099 18.0723 PRESSURE: 64800 139.33 150.836 94.6424 -0.960658 127.964 -51.8701 69.9558 -102.397 -243.502 GPRESSURE: 64800 163.505 124.116 49.6001 -33.2727 136.377 -49.3638 99.9128 -30.4897 -179.808 PRESSAVG: 64800 137.972 78.9478 41.8616 -78.4346 93.372 70.2356 6.2466 7.5759 -249.021 GPRESSAVG: 64800 140.31 88.0394 35.4567 -78.8512 90.6409 64.7485 13.4065 10.9351 -249.418 TIMING: 64800 CPU: 195.977, 0.00292733/step Wall: 195.977, 0.00292733/step, 0.353882 hours remaining, 205.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 64800 698.7375 2025.5396 1985.2310 116.2781 -206016.5333 17790.5083 122.1997 0.0000 34352.6321 -148925.4070 300.0101 -183278.0391 -148820.7661 299.3479 7.9308 40.0245 556483.4570 -5.8922 -6.1556 PRESSURE: 64840 205.527 10.3003 -96.3993 -50.5966 332.888 26.3266 -57.303 23.5932 159.859 GPRESSURE: 64840 239.514 9.39601 -88.1892 -69.9447 367.698 25.4485 -117.248 -2.37827 179.529 PRESSAVG: 64840 77.3701 46.6672 -54.5748 -67.8974 11.2585 62.8484 -35.9331 15.802 -71.5996 GPRESSAVG: 64840 82.3894 50.8797 -59.9487 -70.1746 12.032 77.8871 -30.0904 7.01009 -76.1726 TIMING: 64840 CPU: 196.095, 0.00293281/step Wall: 196.095, 0.00293281/step, 0.354512 hours remaining, 205.406250 MB of memory in use. ENERGY: 64840 710.0310 2012.2268 1973.2842 114.8374 -206459.8468 18179.0874 117.5173 0.0000 34337.1384 -149015.7242 299.8748 -183352.8626 -148918.7337 299.5966 232.7581 262.2472 555673.6704 5.6763 6.0829 PRESSURE: 64880 -198.672 -2.9486 1.41826 37.1872 66.1649 33.6627 -24.4974 20.8808 -127.669 GPRESSURE: 64880 -118.58 -63.478 -69.2956 19.3672 59.1702 100.191 -7.34011 48.6755 -98.4555 PRESSAVG: 64880 -24.4022 8.47886 -3.40428 7.74469 204.509 -5.76742 -6.29356 10.4354 -175.628 GPRESSAVG: 64880 -32.4508 0.260031 -5.29037 13.0712 204.279 -5.29881 -1.94738 12.9848 -166.941 TIMING: 64880 CPU: 196.211, 0.00291355/step Wall: 196.211, 0.00291355/step, 0.352152 hours remaining, 205.406250 MB of memory in use. ENERGY: 64880 707.1133 2095.6225 2003.2757 111.1968 -205764.8823 17554.7178 114.7453 0.0000 34065.4751 -149112.7358 297.5023 -183178.2108 -149024.1698 298.8764 -86.7252 -52.6217 557244.3249 1.4931 1.6289 PRESSURE: 64920 -21.8114 105.161 -210.999 172.343 -32.6869 53.6858 -210.072 37.2927 105.652 GPRESSURE: 64920 24.2913 161.194 -217.781 177.536 8.64917 7.52008 -175.216 39.7522 109.885 PRESSAVG: 64920 -34.0842 26.3191 -77.3783 78.5323 49.2531 -40.4285 -87.2751 -55.8812 -19.5791 GPRESSAVG: 64920 -30.5068 32.9846 -64.2542 72.4336 52.8181 -49.8293 -98.7005 -52.9736 -27.1368 TIMING: 64920 CPU: 196.328, 0.00291809/step Wall: 196.328, 0.00291809/step, 0.352668 hours remaining, 205.406250 MB of memory in use. ENERGY: 64920 753.6180 2049.5234 1979.1992 109.9169 -206271.1203 17846.3333 117.5356 0.0000 34337.2077 -149077.7861 299.8754 -183414.9938 -148972.5848 298.6577 17.0513 47.6085 556462.8587 -1.4701 -1.6085 PRESSURE: 64960 73.1443 -115.756 -64.5214 2.72208 84.5776 -11.4159 -119.57 -98.421 227.979 GPRESSURE: 64960 106.159 -147.931 -74.5539 49.8727 150.811 -88.0866 -84.6307 -144.532 246.563 PRESSAVG: 64960 63.0143 -71.6885 -91.5804 28.1871 -52.8883 -137.257 -112.025 -193.894 36.5458 GPRESSAVG: 64960 65.2262 -70.7365 -99.2748 32.4281 -54.6584 -130.165 -99.5449 -194.017 37.3351 TIMING: 64960 CPU: 196.444, 0.00289959/step Wall: 196.444, 0.00289959/step, 0.350399 hours remaining, 205.406250 MB of memory in use. ENERGY: 64960 732.3113 2071.4043 1972.8490 120.8884 -205984.8303 17874.3538 124.2808 0.0000 34030.6797 -149058.0631 297.1984 -183088.7427 -148965.3357 298.9165 128.5670 167.8445 557156.8410 15.5573 15.9676 PRESSURE: 65000 102.541 -32.514 -151.631 59.3293 -89.8636 104.106 -179.389 11.9583 -40.1306 GPRESSURE: 65000 162.525 -45.7417 -143.306 26.7305 -81.7178 145.949 -122.74 -24.8179 -9.21812 PRESSAVG: 65000 25.4691 -13.2068 -12.0458 92.2062 -26.9017 82.7412 -43.5857 -14.7379 10.7403 GPRESSAVG: 65000 21.468 -18.6021 -16.9229 87.8264 -28.4857 66.6805 -45.4553 -14.709 17.3642 TIMING: 65000 CPU: 196.561, 0.00292753/step Wall: 196.561, 0.00292753/step, 0.353744 hours remaining, 205.406250 MB of memory in use. ENERGY: 65000 713.5993 2001.2143 1989.4813 118.2984 -205906.0740 17899.8688 114.2386 0.0000 33974.6414 -149094.7319 296.7090 -183069.3733 -149005.8114 298.1591 -9.1509 23.8631 558592.0363 3.1026 3.4489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE Equilibration.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: 65040 81.6775 -126.144 -57.155 -35.5864 60.1216 -5.35871 -94.4564 -58.2598 -11.1316 GPRESSURE: 65040 143.337 -100.942 -72.5738 -107.052 65.4309 3.74322 -60.4538 -55.0104 27.3062 PRESSAVG: 65040 22.1442 -115.08 -51.8618 -21.4243 -75.8155 -65.4408 -83.9553 -155.639 23.9493 GPRESSAVG: 65040 22.2087 -116.131 -45.5662 -16.4808 -74.5971 -58.2486 -92.413 -159.637 21.3244 TIMING: 65040 CPU: 196.815, 0.00635754/step Wall: 196.815, 0.00635754/step, 0.768132 hours remaining, 205.464844 MB of memory in use. ENERGY: 65040 722.8576 2090.1726 1972.5085 102.5286 -206329.7274 17933.7292 109.6041 0.0000 34208.8876 -149189.4391 298.7547 -183398.3267 -149088.6785 298.2421 43.5558 78.6914 557409.1602 -9.9073 -10.3547 PRESSURE: 65080 119.469 -37.9313 49.5626 41.8721 -234.585 78.5161 33.969 83.2218 -92.4076 GPRESSURE: 65080 189.667 32.4689 109.619 49.7165 -173.71 67.5665 -77.6168 125.403 -113.827 PRESSAVG: 65080 59.1083 -127.198 -24.1454 -54.3848 37.3253 68.9195 -53.2153 59.3869 -34.2245 GPRESSAVG: 65080 63.3721 -121.022 -24.6448 -44.1653 34.5029 73.7176 -61.0317 60.9831 -34.963 TIMING: 65080 CPU: 196.932, 0.00290449/step Wall: 196.932, 0.00290449/step, 0.350895 hours remaining, 205.464844 MB of memory in use. ENERGY: 65080 733.0448 2058.7183 1990.6928 112.7809 -205938.8935 17731.7621 107.9578 0.0000 34006.1978 -149197.7390 296.9846 -183203.9367 -149105.2738 298.3427 -69.1745 -32.6230 558053.0959 20.7364 20.9707 PRESSURE: 65120 -181.361 -108.439 198.52 -78.8989 -58.2082 148.456 94.1295 219.746 -139.251 GPRESSURE: 65120 -76.3835 -136.962 151.246 -77.2867 -78.9879 162.669 148.955 232.764 -111.333 PRESSAVG: 65120 -13.617 -39.132 -43.1044 18.2559 37.0597 45.4537 -98.9054 91.9497 -83.931 GPRESSAVG: 65120 -19.6474 -39.5378 -38.6258 -1.95876 38.2649 38.6256 -85.7035 100.461 -80.2555 TIMING: 65120 CPU: 197.047, 0.00288047/step Wall: 197.047, 0.00288046/step, 0.34796 hours remaining, 205.464844 MB of memory in use. ENERGY: 65120 700.0581 2057.7788 1996.4506 106.5062 -205677.5470 17386.3728 106.6725 0.0000 34093.5325 -149230.1754 297.7473 -183323.7080 -149133.1795 297.6648 -126.2734 -88.9014 557514.3280 -20.1628 -20.5460 PRESSURE: 65160 -75.3202 -100.825 134.853 -120.165 -16.499 52.1186 75.9289 105.234 25.5691 GPRESSURE: 65160 -31.1036 -124.936 52.7906 -180.072 45.1374 -15.015 68.653 99.7826 21.142 PRESSAVG: 65160 13.4569 -27.524 161.785 -22.8097 51.8612 46.261 59.0422 110.122 35.66 GPRESSAVG: 65160 16.8692 -27.6403 143.994 -20.472 53.6915 51.3214 59.841 106.065 30.5578 TIMING: 65160 CPU: 197.163, 0.00289432/step Wall: 197.163, 0.00289433/step, 0.349602 hours remaining, 205.464844 MB of memory in use. ENERGY: 65160 715.8842 2025.6682 1971.5174 118.5744 -206201.3749 17842.1154 112.3671 0.0000 34185.3516 -149229.8966 298.5492 -183415.2482 -149141.2548 298.5809 -22.0834 11.7253 557479.7120 33.6594 33.7062 PRESSURE: 65200 -29.7958 123.645 -236.537 89.8642 -361.933 65.6629 -171.722 74.3447 167.225 GPRESSURE: 65200 21.2342 68.619 -242.62 94.2758 -363.65 25.8475 -67.4453 73.6821 211.507 PRESSAVG: 65200 116.702 49.6283 10.3774 14.3808 -37.2168 -20.3678 13.1968 7.25241 99.23 GPRESSAVG: 65200 116.512 43.2075 30.2026 24.0066 -38.7832 -3.4673 2.31351 0.334976 101.155 TIMING: 65200 CPU: 197.278, 0.00289767/step Wall: 197.278, 0.00289767/step, 0.349975 hours remaining, 205.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65200 732.7369 2002.0568 2002.9886 112.4383 -206193.1536 17724.4384 111.3836 0.0000 34349.6912 -149157.4197 299.9844 -183507.1109 -149063.1658 299.6636 -74.8345 -43.6365 557396.8990 59.5718 59.6282 PRESSURE: 65240 -113.87 79.2811 -114.597 65.3303 53.2359 -17.1707 31.9545 15.6994 177.039 GPRESSURE: 65240 -119.55 78.2675 -147.202 151.928 165.667 -80.6814 58.4956 37.6498 181.072 PRESSAVG: 65240 -54.3877 82.0652 -154.179 53.2289 28.7638 -44.644 -44.9518 -23.3145 143.192 GPRESSAVG: 65240 -52.3563 88.9549 -155.964 33.0829 28.7778 -57.0657 -40.9944 -18.5182 140.73 TIMING: 65240 CPU: 197.394, 0.00289257/step Wall: 197.394, 0.00289257/step, 0.349326 hours remaining, 205.464844 MB of memory in use. ENERGY: 65240 734.3076 2019.8957 1990.2302 107.2677 -206211.8746 17921.4707 105.7585 0.0000 34229.1563 -149103.7878 298.9317 -183332.9442 -149007.3243 299.3862 38.8014 75.7299 556954.7764 39.1895 39.0506 PRESSURE: 65280 75.8925 123.778 -101.502 71.6974 61.636 7.67409 3.32717 66.5614 69.5197 GPRESSURE: 65280 121.951 104.547 -129.451 25.6451 79.3277 -9.01415 17.0367 58.9185 100.207 PRESSAVG: 65280 -41.9589 61.7034 -127.075 33.2688 138.19 -19.8467 14.0986 39.4525 72.1725 GPRESSAVG: 65280 -41.0286 59.6938 -136.858 44.4941 136.076 -22.6566 18.465 35.3362 72.008 TIMING: 65280 CPU: 197.511, 0.00291497/step Wall: 197.511, 0.00291497/step, 0.351998 hours remaining, 205.464844 MB of memory in use. ENERGY: 65280 694.2442 2058.9049 1995.8884 99.8258 -205967.9859 17851.9018 112.7111 0.0000 34063.8143 -149090.6953 297.4878 -183154.5096 -149000.1628 298.2176 69.0161 100.4951 557205.9729 56.1346 55.6851 PRESSURE: 65320 -267.052 1.88616 -82.0149 -38.6859 -48.5575 3.54333 -85.9653 -3.96076 -88.5723 GPRESSURE: 65320 -182.816 1.7849 -49.825 53.3197 21.6637 -50.9381 -93.0069 30.0261 -141.092 PRESSAVG: 65320 41.6936 61.3117 -43.8026 14.3672 21.2516 -88.5047 22.1789 -61.7584 -23.6871 GPRESSAVG: 65320 46.2784 63.2248 -35.6379 22.1101 24.1737 -94.9557 16.9291 -54.4056 -30.3809 TIMING: 65320 CPU: 197.628, 0.00292272/step Wall: 197.628, 0.00292272/step, 0.352902 hours remaining, 205.464844 MB of memory in use. ENERGY: 65320 768.1867 2027.3919 1969.6680 121.7566 -206297.9097 17896.8258 117.6638 0.0000 34274.5163 -149121.9006 299.3279 -183396.4169 -149029.9644 297.9528 -134.7272 -100.7481 557607.5375 13.0860 13.3570 PRESSURE: 65360 -305.825 97.2169 88.3544 117.485 -267.821 -45.9164 -74.3877 -58.6537 -111.996 GPRESSURE: 65360 -255.057 41.1754 88.4595 138.571 -216.023 -28.9255 -70.2035 -52.102 -119.891 PRESSAVG: 65360 -179.932 68.769 -12.3999 50.3774 -28.7434 42.8149 -112.919 21.7383 155.039 GPRESSAVG: 65360 -186.289 69.4003 -18.5128 44.3529 -27.9142 45.9924 -108.892 26.7351 161.273 TIMING: 65360 CPU: 197.745, 0.00292661/step Wall: 197.745, 0.00292661/step, 0.353339 hours remaining, 205.464844 MB of memory in use. ENERGY: 65360 738.6837 2029.8929 1971.2273 109.0718 -206023.7024 17695.3300 112.3588 0.0000 34283.5961 -149083.5418 299.4072 -183367.1379 -148987.7124 298.9053 -228.5472 -196.9903 557636.9937 -17.8788 -17.6434 PRESSURE: 65400 -56.0772 160.755 106.28 191.146 -241.609 -251.117 -40.4666 -154.999 -301.994 GPRESSURE: 65400 -46.7458 192.312 107.882 131.37 -177.533 -246.363 -23.5615 -132.498 -268.905 PRESSAVG: 65400 19.6807 -31.5375 141.581 -10.0742 32.6159 -99.4669 -20.2107 -56.0014 -39.4743 GPRESSAVG: 65400 15.6828 -29.4038 144.318 -16.8246 30.7159 -96.8745 -16.1814 -58.0441 -33.0418 TIMING: 65400 CPU: 197.861, 0.00289674/step Wall: 197.861, 0.00289674/step, 0.349701 hours remaining, 205.464844 MB of memory in use. ENERGY: 65400 731.4736 2010.0670 2004.7299 116.4620 -206176.1294 17601.9911 120.8101 0.0000 34452.8397 -149137.7559 300.8852 -183590.5956 -149037.2933 299.7874 -199.8936 -164.3947 556231.8946 4.2741 4.4523 PRESSURE: 65440 -465.067 -201.199 74.0272 -162.576 -330.687 16.6448 -39.4819 28.5766 -276.242 GPRESSURE: 65440 -447.281 -85.7785 155.581 -154.264 -263.116 -50.2364 -144.173 26.4619 -261.69 PRESSAVG: 65440 -40.9142 1.03625 50.11 43.2839 -4.43667 -47.3457 -73.8222 12.4881 -32.8929 GPRESSAVG: 65440 -40.3527 -2.5794 48.8822 52.7864 0.93999 -57.0302 -82.2441 18.1506 -39.7551 TIMING: 65440 CPU: 197.977, 0.00291401/step Wall: 197.977, 0.00291401/step, 0.351753 hours remaining, 205.464844 MB of memory in use. ENERGY: 65440 754.0677 2005.0120 1978.8775 115.7685 -205808.3356 17369.7736 114.8043 0.0000 34353.1697 -149116.8624 300.0148 -183470.0321 -149019.8711 299.2989 -357.3320 -324.0291 557382.9616 -26.0813 -26.3893 PRESSURE: 65480 152.39 -71.5522 -6.05898 -15.399 184.111 263.558 -35.0086 214.925 75.0358 GPRESSURE: 65480 143.009 -74.4701 -51.3739 31.4455 231.291 310.711 22.8075 231.873 130.806 PRESSAVG: 65480 -40.7555 -22.5783 -37.464 21.5963 70.7884 110.551 -111.251 83.5869 -43.2624 GPRESSAVG: 65480 -40.6387 -14.7021 -32.6218 4.20183 71.0592 122.968 -117.269 74.9111 -42.4014 TIMING: 65480 CPU: 198.094, 0.00291876/step Wall: 198.094, 0.00291875/step, 0.352294 hours remaining, 205.464844 MB of memory in use. ENERGY: 65480 772.2604 2000.0699 1988.5254 112.8276 -206646.6777 18245.1124 108.5398 0.0000 34313.0100 -149106.3322 299.6641 -183419.3422 -149006.1891 299.2948 137.1789 168.3684 555798.9586 -4.4098 -3.9936 PRESSURE: 65520 168.527 124.341 -128.761 141.367 182.095 220.157 -153.33 197.911 498.046 GPRESSURE: 65520 251.621 161.528 -102.799 174.221 193.596 64.7842 -92.2877 184.354 501.385 PRESSAVG: 65520 -0.823635 -21.0509 85.9195 34.8249 -30.8319 98.8466 66.4608 62.0146 66.834 GPRESSAVG: 65520 0.420955 -29.9667 76.7642 46.8191 -31.0102 91.1113 75.347 64.3453 64.6741 TIMING: 65520 CPU: 198.21, 0.00291458/step Wall: 198.21, 0.00291459/step, 0.351758 hours remaining, 205.464844 MB of memory in use. ENERGY: 65520 705.2313 1997.5889 2000.8930 108.9854 -206442.8098 18205.5783 108.5629 0.0000 34272.6090 -149043.3612 299.3112 -183315.9701 -148945.3234 298.3024 282.8893 315.5338 555938.0542 11.7262 11.3616 PRESSURE: 65560 137.285 40.5796 144.135 66.3687 363.732 42.0067 62.7748 11.0895 -29.3002 GPRESSURE: 65560 138.267 85.2358 104.569 131.725 390.732 72.4236 72.091 51.4937 42.9432 PRESSAVG: 65560 -107.299 17.0967 20.9402 30.3698 56.5992 141.37 -16.8093 112.021 103.356 GPRESSAVG: 65560 -107.763 17.0641 26.4005 30.9624 55.3094 139.597 -15.4954 114.214 106.162 TIMING: 65560 CPU: 198.326, 0.002899/step Wall: 198.326, 0.002899/step, 0.349845 hours remaining, 205.464844 MB of memory in use. ENERGY: 65560 712.3255 2061.5197 1993.0721 110.2495 -206298.4770 18089.7521 111.9598 0.0000 34166.1136 -149053.4845 298.3812 -183219.5981 -148963.1156 298.5143 157.2392 190.6476 557032.2462 17.5522 17.9027 PRESSURE: 65600 -113.278 24.6529 305.346 5.21356 -129.012 47.4854 160.825 27.8818 189.871 GPRESSURE: 65600 -63.3845 -15.0195 281.113 36.2846 -72.5579 -13.4639 159.802 81.899 176.696 PRESSAVG: 65600 -4.29548 -58.424 260.353 -52.9576 73.1059 56.1459 146.971 36.5369 -112.282 GPRESSAVG: 65600 -1.64502 -58.2888 255.413 -48.7333 72.5738 48.2061 152.042 35.45 -113.961 TIMING: 65600 CPU: 198.441, 0.00287423/step Wall: 198.441, 0.00287423/step, 0.346824 hours remaining, 205.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 65600 714.7444 2043.3669 1967.8291 118.5268 -205881.2417 17662.9222 117.7071 0.0000 34196.4996 -149059.6456 298.6465 -183256.1453 -148972.2512 298.3375 -17.4731 13.5846 557311.2931 -14.4905 -14.3441 PRESSURE: 65640 201.236 -207.997 170.607 -176.268 -52.4496 -97.8924 9.86783 -112.372 -25.0244 GPRESSURE: 65640 222.234 -182.58 115.785 -190.508 -31.5215 -109.66 117.557 -81.715 29.5374 PRESSAVG: 65640 90.4517 -8.44005 316.512 -11.2536 -42.5903 -41.4049 160.789 -61.4817 -14.0161 GPRESSAVG: 65640 84.5047 -13.6677 312.391 -8.33444 -40.2934 -34.7319 156.504 -55.5891 -10.3161 TIMING: 65640 CPU: 198.558, 0.00292692/step Wall: 198.558, 0.00292692/step, 0.353149 hours remaining, 205.464844 MB of memory in use. ENERGY: 65640 750.4981 2123.8368 1987.4511 121.3038 -206101.2499 17828.8737 124.5693 0.0000 34137.7784 -149026.9388 298.1337 -183164.7172 -148924.0270 297.9686 41.2540 73.4165 556029.8584 11.2818 11.2984 PRESSURE: 65680 -67.9913 -114.919 270.692 -100.564 131.986 153.74 134.589 3.45641 368.495 GPRESSURE: 65680 -27.6635 -121.481 167.416 -58.9617 205.044 150.314 138.34 -5.15608 370.527 PRESSAVG: 65680 22.5963 -40.7154 104.024 -13.4587 -68.4479 72.2504 -42.7988 -3.15016 -12.4286 GPRESSAVG: 65680 26.3283 -30.7365 107.263 -24.9307 -70.0664 78.9081 -45.2172 -12.443 -14.3892 TIMING: 65680 CPU: 198.675, 0.00291167/step Wall: 198.675, 0.00291167/step, 0.351277 hours remaining, 205.464844 MB of memory in use. ENERGY: 65680 722.9970 2042.1683 1974.3104 107.6439 -205818.4220 17826.9218 120.7872 0.0000 34017.8689 -149005.7245 297.0865 -183023.5934 -148911.0222 299.7558 144.1632 182.6359 556511.7619 -19.4267 -19.3757 PRESSURE: 65720 403.685 -131.118 263.16 -89.3537 -5.43602 -102.869 133.787 -152.724 313.356 GPRESSURE: 65720 473.173 -221.648 271.555 -71.0217 -9.15413 -81.0702 182.912 -116.747 346.875 PRESSAVG: 65720 76.7274 -119.849 140.164 -94.3604 -88.9987 21.3097 -0.887776 -92.1436 141.726 GPRESSAVG: 65720 78.8896 -132.829 145.528 -73.1925 -90.1751 24.0343 5.40307 -92.3337 142.041 TIMING: 65720 CPU: 198.79, 0.0028795/step Wall: 198.79, 0.0028795/step, 0.347364 hours remaining, 205.464844 MB of memory in use. ENERGY: 65720 731.1092 2047.4340 1984.9960 114.2752 -206305.0152 18091.1194 108.9037 0.0000 34119.7005 -149107.4771 297.9758 -183227.1777 -149013.5568 298.9885 237.2019 270.2981 556589.8136 43.1517 43.5850 PRESSURE: 65760 -23.425 -165.371 -12.7818 -84.9873 -123.934 -1.99977 -76.2675 -28.1991 -36.6674 GPRESSURE: 65760 -53.9406 -157.123 -20.2043 -87.9695 -20.7796 12.0695 -67.6905 -53.5063 5.31804 PRESSAVG: 65760 130.771 -126.29 75.5452 -51.1438 -117.54 56.2425 -14.6478 9.39046 -81.1483 GPRESSAVG: 65760 130.396 -120.091 86.2399 -65.0723 -120.179 50.1912 -30.3763 0.32285 -76.8312 TIMING: 65760 CPU: 198.907, 0.00291997/step Wall: 198.907, 0.00291997/step, 0.352213 hours remaining, 205.464844 MB of memory in use. ENERGY: 65760 754.9418 2087.8655 1983.0252 111.0318 -206133.4195 17828.4450 111.9884 0.0000 34200.1952 -149055.9265 298.6788 -183256.1217 -148967.5805 298.5082 -61.3422 -23.1340 557265.9444 -22.6390 -22.2049 PRESSURE: 65800 332.81 -10.0621 -38.4219 73.1133 220.611 26.0589 -102.568 83.1163 30.3539 GPRESSURE: 65800 370.21 43.4611 -50.64 26.6543 253.706 -82.223 -55.021 141.29 69.0805 PRESSAVG: 65800 126.222 -35.9027 125.633 39.9883 -48.2339 -23.4999 71.7489 7.00774 -11.1474 GPRESSAVG: 65800 127.494 -24.2271 116.661 39.4275 -49.1933 -23.0594 86.2464 10.539 -12.452 TIMING: 65800 CPU: 199.024, 0.00292343/step Wall: 199.024, 0.00292343/step, 0.352598 hours remaining, 205.464844 MB of memory in use. ENERGY: 65800 755.7308 2058.8300 1994.1471 114.1991 -206520.6276 18286.6356 113.7099 0.0000 34250.5634 -148946.8117 299.1187 -183197.3751 -148847.3211 298.9097 194.5919 230.9987 555805.2125 22.2803 21.9496 PRESSURE: 65840 194.155 -73.911 227.35 -33.3253 324.903 -182.19 123.187 -81.2766 93.2118 GPRESSURE: 65840 228.926 -119.234 236.844 -68.1829 385.239 -231.133 144.656 29.1266 111.032 PRESSAVG: 65840 130.044 -62.2847 135.442 5.93496 89.9862 -22.4349 59.0575 47.4756 -76.8171 GPRESSAVG: 65840 131.287 -64.4992 142.074 6.82157 89.6967 -28.7386 45.8561 55.6641 -77.7772 TIMING: 65840 CPU: 199.14, 0.00291093/step Wall: 199.14, 0.00291093/step, 0.351058 hours remaining, 205.464844 MB of memory in use. ENERGY: 65840 717.5606 1996.5011 2012.3397 108.2310 -206628.5997 18209.8022 118.3003 0.0000 34482.6024 -148983.2624 301.1451 -183465.8648 -148889.7418 299.6116 204.0901 241.7320 554984.2206 47.7376 47.7355 PRESSURE: 65880 184.042 153.117 157.616 259.431 102.495 -138.967 -13.1052 -6.87797 214.035 GPRESSURE: 65880 231.385 170.86 0.727397 206.322 129.966 -100.49 44.4134 -73.7325 239.552 PRESSAVG: 65880 38.3344 22.4168 160.421 95.9249 76.1444 -200.672 35.2211 -65.1371 -127.344 GPRESSAVG: 65880 38.0319 18.5742 154.458 96.494 83.1956 -190.594 39.6793 -70.8047 -133.656 TIMING: 65880 CPU: 199.256, 0.00288954/step Wall: 199.256, 0.00288954/step, 0.348447 hours remaining, 205.464844 MB of memory in use. ENERGY: 65880 736.5094 2057.9896 1990.0183 113.8420 -206618.6708 18150.2778 119.1133 0.0000 34401.1858 -149049.7345 300.4341 -183450.9204 -148949.6023 299.4769 166.8572 200.3010 555515.2860 -4.2883 -4.1427 PRESSURE: 65920 -78.5474 -206.625 -120.527 -121.148 163.79 -122.756 -301.163 -2.12255 150.851 GPRESSURE: 65920 -40.0803 -198.783 -31.1561 -10.0534 201.129 -49.3272 -302.349 -54.0846 175.178 PRESSAVG: 65920 6.30775 -65.5037 100.287 36.4178 22.4522 -50.4016 -87.7561 64.6283 -28.2757 GPRESSAVG: 65920 5.31034 -68.6704 96.2546 41.8235 21.6809 -46.1682 -82.9594 61.081 -27.5323 TIMING: 65920 CPU: 199.372, 0.00289573/step Wall: 199.372, 0.00289573/step, 0.349161 hours remaining, 205.464844 MB of memory in use. ENERGY: 65920 700.7705 2029.7555 1990.2883 100.7872 -206179.4344 17821.6336 113.0833 0.0000 34352.7963 -149070.3196 300.0115 -183423.1159 -148970.4579 300.1510 78.6977 112.0755 556022.0876 0.1614 -0.1804 PRESSURE: 65960 -396.472 -32.1018 29.0008 -55.7505 -270.554 63.2311 -31.9798 97.2972 156.378 GPRESSURE: 65960 -312.84 -89.9072 155.919 -68.6951 -209.144 85.2055 -34.895 100.582 121.248 PRESSAVG: 65960 -73.7795 -58.3713 74.8831 -24.8634 11.922 -89.4336 -57.2631 5.178 6.07581 GPRESSAVG: 65960 -68.5992 -52.9255 70.9607 -38.9361 9.20742 -88.9577 -48.5882 -4.02529 2.45077 TIMING: 65960 CPU: 199.487, 0.00288291/step Wall: 199.487, 0.00288291/step, 0.347583 hours remaining, 205.464844 MB of memory in use. ENERGY: 65960 761.4231 2001.1618 1985.2082 105.2933 -205977.8841 17653.8436 112.8975 0.0000 34239.9333 -149118.1232 299.0259 -183358.0566 -149021.1707 300.0440 -170.2159 -133.5786 557898.0928 -18.5939 -18.9803 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 66000 -222.525 -66.1696 -20.2635 -120.428 -107.429 -154.888 -48.6378 -193.836 192.334 GPRESSURE: 66000 -111.763 -18.3673 -22.1179 -123.929 -62.7516 -98.7557 -85.4122 -137.46 143.443 PRESSAVG: 66000 -195.711 -3.38228 71.35 -57.396 -50.1342 5.52559 35.5928 -17.2398 165.881 GPRESSAVG: 66000 -194.644 0.818371 71.1275 -55.3075 -49.0172 4.02003 32.5072 -8.72958 163.768 TIMING: 66000 CPU: 199.621, 0.0033481/step Wall: 199.621, 0.00334809/step, 0.403631 hours remaining, 205.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66000 720.2004 2099.2748 1981.4034 114.0887 -205990.8617 17807.0361 124.5637 0.0000 33955.5307 -149188.7637 296.5421 -183144.2944 -149096.5306 298.6892 -45.8734 -10.3571 558078.6168 -26.6547 -26.6312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 PRESSURE: 66040 -12.6819 -114.669 -76.7865 -108.96 -301.564 -103.246 -15.8786 -161.992 305.365 GPRESSURE: 66040 24.8525 -109.113 -59.8901 -149.877 -299.429 -176.257 20.7258 -152.168 367.445 PRESSAVG: 66040 17.5225 -87.3693 -14.2135 -106.987 -188.597 -84.0969 2.43723 -122.821 233.661 GPRESSAVG: 66040 9.96953 -100.488 -17.5217 -95.7259 -190.457 -78.0925 3.87202 -122.185 242.897 TIMING: 66040 CPU: 199.744, 0.00306543/step Wall: 199.744, 0.00306542/step, 0.36952 hours remaining, 205.464844 MB of memory in use. ENERGY: 66040 790.6432 2066.3277 1993.6831 101.5488 -206293.4474 17892.0111 121.3560 0.0000 34239.3277 -149088.5498 299.0206 -183327.8775 -148995.7341 299.3568 -2.9604 30.9559 558040.2072 20.8622 20.8030 PRESSURE: 66080 101.164 78.6336 -91.285 132.061 -147.51 -179.009 -42.4597 -153.163 313.117 GPRESSURE: 66080 128.871 34.0857 -155.516 182.633 -79.4968 -180.011 -0.723702 -169.112 318.658 PRESSAVG: 66080 -24.0339 -34.4398 -7.19173 -1.7253 -217.483 -127.239 54.8221 -157.724 320.872 GPRESSAVG: 66080 -27.5866 -34.8532 4.23357 -7.96719 -211.177 -132.722 44.0774 -154.389 319.625 TIMING: 66080 CPU: 199.861, 0.00293469/step Wall: 199.861, 0.00293469/step, 0.353729 hours remaining, 205.464844 MB of memory in use. ENERGY: 66080 751.6062 1980.9068 1999.8338 111.8739 -206151.5545 17866.0274 115.8801 0.0000 34230.2544 -149095.1719 298.9413 -183325.4262 -148998.3543 298.9218 88.9238 122.6773 557112.0468 26.4515 26.9541 PRESSURE: 66120 -106.73 -44.7815 -180.379 3.92214 -271.991 -211.629 -156.752 -142.045 -406.069 GPRESSURE: 66120 -58.5577 -111.349 -196.475 -0.67422 -261.505 -110.057 -136.896 -131.299 -380.854 PRESSAVG: 66120 52.1941 17.9977 -126.401 75.5266 -51.1751 -115.914 -88.5201 -54.268 52.7656 GPRESSAVG: 66120 57.1079 24.8215 -129.55 69.7309 -51.7375 -121.538 -80.9847 -52.5149 46.996 TIMING: 66120 CPU: 199.977, 0.00291285/step Wall: 199.977, 0.00291285/step, 0.351063 hours remaining, 205.464844 MB of memory in use. ENERGY: 66120 709.7369 2030.6534 2004.9184 107.1718 -206198.2770 17698.7147 119.2534 0.0000 34330.2039 -149197.6245 299.8142 -183527.8284 -149093.4565 299.6528 -261.5966 -233.6392 558274.5783 17.9282 17.4555 PRESSURE: 66160 65.2166 151.539 85.496 164 -135.56 -147.721 25.7119 -38.2343 -121.394 GPRESSURE: 66160 81.1298 191.281 115.503 142.994 -81.7793 -134.214 86.8037 -29.7123 -95.1145 PRESSAVG: 66160 -7.67505 -4.01145 0.718417 21.4484 28.636 -94.3002 -12.8593 -21.3285 -92.0896 GPRESSAVG: 66160 -5.59698 -4.37015 -4.84296 23.9392 23.5315 -93.184 -13.1741 -27.3681 -88.3607 TIMING: 66160 CPU: 200.093, 0.0028764/step Wall: 200.093, 0.0028764/step, 0.346638 hours remaining, 205.464844 MB of memory in use. ENERGY: 66160 747.2541 2008.3433 2025.8155 123.2125 -206687.6559 17973.9796 114.7354 0.0000 34421.8004 -149272.5151 300.6141 -183694.3155 -149175.1305 299.8175 -63.9125 -31.9214 556733.2877 -23.7095 -23.4754 PRESSURE: 66200 216.111 13.4628 -57.7576 37.3363 64.0937 1.74858 -169.091 121.639 72.3995 GPRESSURE: 66200 238.677 79.9299 15.0249 49.6587 63.9281 19.8094 -253.382 114.569 166.668 PRESSAVG: 66200 118.037 10.9911 86.1753 29.3495 -125.893 -53.1698 -14.4035 70.3645 -51.7531 GPRESSAVG: 66200 115.87 0.122871 87.2385 38.799 -123.888 -53.0093 -17.0836 72.0545 -50.9976 TIMING: 66200 CPU: 200.207, 0.00287109/step Wall: 200.207, 0.00287109/step, 0.345967 hours remaining, 205.464844 MB of memory in use. ENERGY: 66200 750.8507 2072.8512 1999.8859 116.4977 -206531.9801 17972.4027 108.3066 0.0000 34091.1189 -149420.0664 297.7262 -183511.1853 -149327.3460 299.7275 117.5347 156.4242 556268.1001 -19.8697 -19.6718 PRESSURE: 66240 -17.6717 59.8039 181.415 60.0136 -25.4176 49.9553 43.2693 115.066 -184.118 GPRESSURE: 66240 62.4182 68.9391 208.559 40.8471 -0.401156 17.5231 -24.5219 80.9163 -191.953 PRESSAVG: 66240 81.6715 -40.4993 39.5031 -35.1717 63.6703 17.5517 -78.0858 116.175 -62.5088 GPRESSAVG: 66240 85.2322 -33.7269 44.4452 -39.2764 64.9314 25.851 -89.2128 114.197 -66.768 TIMING: 66240 CPU: 200.324, 0.00290452/step Wall: 200.324, 0.00290452/step, 0.349962 hours remaining, 205.464844 MB of memory in use. ENERGY: 66240 749.9539 2078.9980 2009.7978 116.2067 -206220.9353 17684.2178 118.4706 0.0000 34191.1343 -149272.1563 298.5997 -183463.2906 -149179.7377 298.2936 -75.7356 -43.3119 556728.8331 27.6110 27.7985 PRESSURE: 66280 6.02284 104.262 36.7693 49.7348 -115.722 162.741 -110.948 173.121 -202.572 GPRESSURE: 66280 44.6317 59.0386 -4.05354 136.289 -112.226 125.217 -36.4279 233.94 -130.739 PRESSAVG: 66280 176.626 70.6593 100.197 42.2714 31.7141 103.541 -41.9684 138.934 -160.043 GPRESSAVG: 66280 172.628 65.8577 98.733 44.4694 32.0262 92.8979 -24.3161 152.963 -155.242 TIMING: 66280 CPU: 200.439, 0.00289171/step Wall: 200.439, 0.0028917/step, 0.348386 hours remaining, 205.464844 MB of memory in use. ENERGY: 66280 757.9075 1983.7767 1992.8707 113.9765 -205882.5920 17646.9555 122.3691 0.0000 33976.4022 -149288.3338 296.7244 -183264.7360 -149191.0437 297.9295 -104.0902 -66.1111 557601.1414 16.0990 16.4709 PRESSURE: 66320 -23.061 -39.1046 275.81 -96.6943 -162.982 62.8529 252.351 64.6791 -9.01699 GPRESSURE: 66320 15.9174 -99.2474 338.127 -85.5079 -144.459 41.0391 201.824 -76.2066 50.7049 PRESSAVG: 66320 90.2621 59.531 107.464 13.873 -13.4677 88.8065 13.8331 89.9205 -37.7602 GPRESSAVG: 66320 91.1283 63.9033 100.118 11.4142 -10.6056 102.516 18.3859 73.7721 -41.3336 TIMING: 66320 CPU: 200.556, 0.00291512/step Wall: 200.556, 0.00291512/step, 0.351175 hours remaining, 205.464844 MB of memory in use. ENERGY: 66320 780.4555 2074.0739 1993.9550 120.8049 -206292.7912 17775.3124 119.8149 0.0000 34193.0377 -149235.3369 298.6163 -183428.3745 -149139.9404 298.0501 -65.0201 -25.9456 557084.9381 13.0114 13.0631 PRESSURE: 66360 26.3611 -64.4146 -224.689 -84.4207 -87.7201 49.9086 -166.015 99.9049 -99.2925 GPRESSURE: 66360 75.5703 -91.3388 -240.561 -61.9508 -108.8 37.8427 -256.419 91.9167 -22.4639 PRESSAVG: 66360 47.2725 32.5673 -69.8437 -19.8805 -86.8563 7.20405 -54.7437 26.7883 126.7 GPRESSAVG: 66360 42.433 43.7949 -62.9633 -20.2538 -86.1538 3.06315 -71.0607 29.5187 131.681 TIMING: 66360 CPU: 200.673, 0.00292663/step Wall: 200.673, 0.00292663/step, 0.352529 hours remaining, 205.464844 MB of memory in use. ENERGY: 66360 737.3575 2076.5232 1980.8704 105.1031 -205988.4113 17672.9137 109.5450 0.0000 34004.5102 -149301.5881 296.9698 -183306.0983 -149204.0140 298.6923 -53.5505 -18.5644 557426.8019 29.0388 29.3200 PRESSURE: 66400 21.0865 49.2294 -245.147 97.1292 -238.677 -186.889 -115.391 -140.672 38.1221 GPRESSURE: 66400 3.54371 31.4634 -280.677 93.1048 -177.652 -153.444 -72.283 -181.61 102.502 PRESSAVG: 66400 -2.92339 -98.1185 -224.58 -79.6335 -32.1159 -84.743 -133.409 -34.4782 -0.179081 GPRESSAVG: 66400 0.518283 -103.893 -218.872 -79.8723 -32.8928 -83.9186 -131.695 -40.6077 -3.08762 TIMING: 66400 CPU: 200.789, 0.00289326/step Wall: 200.789, 0.00289326/step, 0.348477 hours remaining, 205.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66400 715.1507 2040.5690 1997.1653 122.0395 -205607.8015 17692.8933 111.0964 0.0000 33815.4738 -149113.4135 295.3189 -182928.8873 -149016.5577 297.3083 -59.8228 -23.8688 557852.6098 -11.7395 -11.8207 PRESSURE: 66440 -175.788 -13.4718 -89.1342 85.1078 -123.202 -15.2193 46.8662 50.0618 157.878 GPRESSURE: 66440 -137.859 6.64629 -40.9769 147.121 -80.639 14.6915 54.0365 48.7335 178.168 PRESSAVG: 66440 -19.9688 -64.578 -136.649 6.39687 -120.045 -120.677 6.9104 -62.283 190.029 GPRESSAVG: 66440 -20.689 -74.4927 -144.903 12.113 -113.786 -130.756 14.405 -55.8087 185.791 TIMING: 66440 CPU: 200.908, 0.00299643/step Wall: 200.908, 0.00299643/step, 0.36087 hours remaining, 205.500000 MB of memory in use. ENERGY: 66440 764.4281 2082.9103 1964.4696 122.6038 -206429.3462 18006.3537 109.6385 0.0000 34194.9624 -149183.9799 298.6331 -183378.9423 -149084.8287 297.0015 -47.0372 -13.4435 557635.7231 16.6719 17.1055 PRESSURE: 66480 103.05 -69.4745 -127.786 7.43528 81.0375 -179.434 19.015 -74.5933 262.4 GPRESSURE: 66480 166.879 -16.4023 -125.132 3.92746 81.4203 -142.329 -64.0894 -67.523 307.52 PRESSAVG: 66480 -20.8333 29.0328 -73.1848 125.913 -71.0391 -83.0064 56.8008 6.56784 225.202 GPRESSAVG: 66480 -18.9837 38.0525 -72.9346 121.461 -80.3632 -80.703 56.2537 17.3503 232.448 TIMING: 66480 CPU: 201.026, 0.00294743/step Wall: 201.026, 0.00294743/step, 0.354936 hours remaining, 205.500000 MB of memory in use. ENERGY: 66480 724.6435 2067.8487 1986.5372 129.7949 -206220.8286 18038.9282 111.1084 0.0000 34028.0789 -149133.8888 297.1757 -183161.9677 -149044.1513 298.2683 148.8293 185.2730 556561.7292 44.4431 44.3671 PRESSURE: 66520 -134.73 -186.7 -170.906 -197.804 -190.132 -111.717 -37.7626 -43.3096 185.515 GPRESSURE: 66520 -56.2068 -220.169 -153.251 -154.442 -143.642 -83.8099 -20.8656 -81.8673 164.713 PRESSAVG: 66520 77.0002 -84.6866 -222.941 -44.8092 -144.245 -178.39 -68.2764 -90.9678 -62.5849 GPRESSAVG: 66520 77.1142 -84.1896 -216.681 -43.75 -141.043 -181.526 -62.6171 -93.6375 -64.3684 TIMING: 66520 CPU: 201.144, 0.00294219/step Wall: 201.144, 0.00294219/step, 0.354272 hours remaining, 205.500000 MB of memory in use. ENERGY: 66520 744.3694 2056.3118 1976.8012 109.7137 -206346.5313 17917.9201 109.3744 0.0000 34292.3682 -149139.6726 299.4838 -183432.0408 -149047.5625 298.1918 -46.4491 -11.7121 556784.5087 -43.2764 -42.7659 PRESSURE: 66560 271.894 -7.86609 227.686 -42.708 -136.963 -172.49 227.517 -209.004 -137.017 GPRESSURE: 66560 276.558 -84.2677 219.463 34.0603 -86.3421 -243.552 277.505 -128.188 -99.854 PRESSAVG: 66560 -3.61101 -26.4747 11.9077 -61.6275 -56.5011 -137.716 86.5911 -117.077 6.5587 GPRESSAVG: 66560 -7.78221 -28.3448 6.31998 -66.5255 -51.5984 -128.438 82.3161 -121.569 3.71463 TIMING: 66560 CPU: 201.261, 0.00293561/step Wall: 201.261, 0.00293561/step, 0.353448 hours remaining, 205.500000 MB of memory in use. ENERGY: 66560 728.7191 2039.8516 2001.7910 112.7884 -206376.7659 17957.3211 110.1898 0.0000 34245.2782 -149180.8268 299.0725 -183426.1050 -149089.1116 299.7721 -0.6955 30.1205 556578.1569 -17.8511 -18.5553 PRESSURE: 66600 102.738 -61.378 406.117 -22.4313 56.8944 -60.6281 355.104 -144.342 288.589 GPRESSURE: 66600 156.822 -65.041 423.442 -46.3184 88.5655 -128.612 403.663 -76.6101 288.622 PRESSAVG: 66600 4.383 4.2786 186.541 7.73351 -127.666 -139.099 155.003 -196.882 71.6023 GPRESSAVG: 66600 -0.478079 -1.51749 187.414 6.85743 -126.732 -155.194 160.034 -184.365 77.3832 TIMING: 66600 CPU: 201.379, 0.0029287/step Wall: 201.379, 0.0029287/step, 0.352583 hours remaining, 205.500000 MB of memory in use. ENERGY: 66600 759.7033 2020.4941 2010.8551 109.5277 -206510.5719 18206.0962 108.0872 0.0000 34125.7704 -149170.0379 298.0288 -183295.8082 -149080.7166 299.2090 149.4070 178.0029 556422.9108 -17.2270 -16.6090 PRESSURE: 66640 179.557 -18.5415 -123.478 20.2432 -92.6314 -18.7415 -128.075 -175.063 142.996 GPRESSURE: 66640 271.872 -46.9784 -211.262 42.7016 -100.416 63.5189 -70.3958 -209.295 165.407 PRESSAVG: 66640 90.2954 -54.0612 98.8577 -1.37552 -61.5969 6.81436 59.1123 -130.569 16.1615 GPRESSAVG: 66640 98.5771 -52.391 109.727 1.21753 -67.6666 27.7445 42.7084 -146.93 14.8519 TIMING: 66640 CPU: 201.496, 0.00293358/step Wall: 201.496, 0.00293358/step, 0.353138 hours remaining, 205.500000 MB of memory in use. ENERGY: 66640 737.3674 2065.7805 1968.4296 118.4147 -206318.6542 17961.6627 114.0534 0.0000 34116.5795 -149236.3664 297.9486 -183352.9459 -149141.9775 298.3725 76.6406 112.2874 556710.8798 14.9533 15.2542 PRESSURE: 66680 19.1095 61.3732 5.0403 32.6281 37.6757 -198.343 23.5925 -205.01 -181.202 GPRESSURE: 66680 29.2826 42.0514 41.383 -4.04466 86.7302 -137.289 -38.7731 -173.794 -132.317 PRESSAVG: 66680 0.526166 47.8276 -75.9804 51.0346 -111.842 39.3537 -58.442 -50.4564 91.0796 GPRESSAVG: 66680 -0.367708 53.0862 -78.9214 51.5285 -114.373 35.9101 -48.373 -44.587 93.7369 TIMING: 66680 CPU: 201.614, 0.00293872/step Wall: 201.614, 0.00293872/step, 0.353724 hours remaining, 205.500000 MB of memory in use. ENERGY: 66680 713.2615 2024.4994 1969.4294 115.1224 -206276.0944 17765.0041 112.4459 0.0000 34326.3721 -149249.9596 299.7807 -183576.3317 -149156.1483 298.6799 -41.4722 -5.4348 556823.8139 -6.7455 -7.0012 PRESSURE: 66720 -335.997 51.2743 -38.9595 -31.4646 -155.534 -35.7045 -0.081022 -8.77681 -263.263 GPRESSURE: 66720 -276.4 31.1422 5.20125 -57.9255 -143.487 64.9835 -46.6967 20.987 -233.663 PRESSAVG: 66720 -138.412 -32.5557 52.1474 -84.556 92.8906 -13.4659 86.0374 10.4462 -108.721 GPRESSAVG: 66720 -137.119 -31.4346 38.9797 -92.283 92.5073 -16.8946 91.4843 11.9983 -109.364 TIMING: 66720 CPU: 201.73, 0.00290099/step Wall: 201.73, 0.00290099/step, 0.34915 hours remaining, 205.500000 MB of memory in use. ENERGY: 66720 718.7040 2103.8597 1966.2707 108.4901 -205978.5689 17634.2868 121.9011 0.0000 34013.6642 -149311.3924 297.0498 -183325.0566 -149206.5822 299.2357 -251.5980 -217.8503 557957.4833 -51.4143 -51.3250 PRESSURE: 66760 -203.533 -114.488 -105.532 -130.793 -146.492 2.73819 -31.9743 51.1996 -292.509 GPRESSURE: 66760 -200.973 -100.406 -139.184 -92.8961 -127.76 23.0437 -103.573 -23.9186 -211.131 PRESSAVG: 66760 -38.3219 -5.36761 -51.9428 -54.8567 89.1028 53.8908 16.3426 78.8916 -16.2029 GPRESSAVG: 66760 -42.9404 -3.43195 -38.7886 -51.899 89.3376 56.8931 5.37877 73.2361 -11.7993 TIMING: 66760 CPU: 201.846, 0.00291674/step Wall: 201.846, 0.00291674/step, 0.351013 hours remaining, 205.500000 MB of memory in use. ENERGY: 66760 741.3309 2069.0480 2002.3776 124.4520 -205939.2029 17437.5868 119.5263 0.0000 34174.0659 -149270.8154 298.4506 -183444.8813 -149176.9933 299.2795 -214.1781 -179.9546 557424.7259 11.5260 11.5326 PRESSURE: 66800 -94.929 72.3467 -11.6046 114.589 -201.444 18.5904 -14.137 -26.3776 134.829 GPRESSURE: 66800 -105.559 121.956 33.9101 98.5373 -126.704 53.3605 -40.7181 -69.0044 171.254 PRESSAVG: 66800 -52.4303 29.1485 -49.2248 43.4886 38.7543 21.4422 -18.5743 37.6307 86.5836 GPRESSAVG: 66800 -49.7712 22.6915 -57.7714 47.296 41.7508 18.423 -13.7304 34.7971 80.5943 TIMING: 66800 CPU: 201.963, 0.00292906/step Wall: 201.963, 0.00292906/step, 0.352463 hours remaining, 205.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 66800 728.4333 2025.5178 1977.7136 118.1026 -206244.9613 17695.6199 117.7749 0.0000 34276.3118 -149305.4874 299.3436 -183581.7991 -149210.4913 299.3743 -53.8479 -20.3364 556876.8946 24.3025 24.1913 PRESSURE: 66840 -48.7642 -63.8679 161.595 5.64226 111.294 -10.8133 124.703 -22.0975 -295.97 GPRESSURE: 66840 -12.0253 -153.681 172.366 1.78293 102.015 42.789 100.334 -25.3743 -232.101 PRESSAVG: 66840 -102.608 47.7225 5.97001 98.9341 71.7508 -73.2092 -15.7526 -109.398 -24.0164 GPRESSAVG: 66840 -101.152 49.541 13.3943 91.0043 69.7896 -72.8254 -16.3459 -103.581 -21.8949 TIMING: 66840 CPU: 202.081, 0.00292909/step Wall: 202.081, 0.00292908/step, 0.352434 hours remaining, 205.500000 MB of memory in use. ENERGY: 66840 715.4534 2086.9894 1980.6776 133.1401 -206347.3866 17662.1484 118.4644 0.0000 34217.7533 -149432.7601 298.8321 -183650.5134 -149337.2450 298.6845 -77.8136 -47.3705 556707.2616 -18.2911 -17.7526 PRESSURE: 66880 -257.566 64.9618 -29.5882 186.026 -165.913 -69.196 -113.237 19.1372 -27.8485 GPRESSURE: 66880 -168.916 73.4905 -78.8054 125.977 -121.691 -75.6352 -90.7271 -17.6599 -53.9638 PRESSAVG: 66880 -94.0824 -73.2559 51.4777 23.405 123.38 -47.1463 -10.0152 10.276 -84.7631 GPRESSAVG: 66880 -94.3827 -75.9756 49.6935 32.8562 121.071 -51.4859 -12.3003 11.6501 -83.6266 TIMING: 66880 CPU: 202.198, 0.00294233/step Wall: 202.198, 0.00294233/step, 0.353995 hours remaining, 205.500000 MB of memory in use. ENERGY: 66880 762.6341 2020.9616 1982.1851 108.1302 -205978.1496 17538.6734 111.9478 0.0000 34147.9919 -149305.6255 298.2229 -183453.6174 -149210.4256 298.7524 -150.4424 -114.8567 556799.7786 -18.4886 -18.9793 PRESSURE: 66920 -158.91 -123.923 300.362 56.1767 -104.514 -28.9195 210.503 18.1637 -76.0709 GPRESSURE: 66920 -139.701 -74.0586 309.01 -12.5194 -93.9209 -3.69942 101.152 14.3654 -3.59074 PRESSAVG: 66920 -50.0506 -23.7617 79.8534 126.444 19.547 1.32413 -15.5808 73.1552 23.546 GPRESSAVG: 66920 -52.8967 -15.9466 69.4443 129.899 25.9239 7.29013 -12.3654 70.7639 19.172 TIMING: 66920 CPU: 202.315, 0.00292418/step Wall: 202.315, 0.00292418/step, 0.351779 hours remaining, 205.500000 MB of memory in use. ENERGY: 66920 728.8059 2057.9629 1962.3882 120.3481 -206077.1414 17684.8938 111.0500 0.0000 34101.2501 -149310.4423 297.8147 -183411.6924 -149219.0038 298.2387 -113.1650 -79.0710 556590.9067 -2.3192 -2.6003 PRESSURE: 66960 -76.8989 -105.074 90.2865 63.479 120.229 -52.9884 62.8518 -52.7345 -327.724 GPRESSURE: 66960 -78.1659 -110.808 67.0245 71.3535 129.901 12.7496 75.4891 -80.2373 -237.912 PRESSAVG: 66960 -15.7398 -114.039 112.346 67.0647 161.314 -56.0255 50.6087 -16.2315 -157.782 GPRESSAVG: 66960 -12.3082 -121.351 107.028 65.2841 159.687 -55.3988 51.0494 -12.817 -160.4 TIMING: 66960 CPU: 202.432, 0.00290752/step Wall: 202.432, 0.00290752/step, 0.349742 hours remaining, 205.500000 MB of memory in use. ENERGY: 66960 699.2643 2029.1738 1970.8445 110.3968 -206056.0544 17807.2172 115.9936 0.0000 34005.5263 -149317.6379 296.9787 -183323.1642 -149218.2701 298.2871 -94.7979 -62.0588 556961.5639 -4.0692 -4.3406 PRESSURE: 67000 -166.623 -137.774 -99.4263 -43.3764 -51.9728 -115.725 -51.7385 -53.8898 -325.79 GPRESSURE: 67000 -89.9475 -128.433 -46.5094 43.3381 -31.8438 -174.435 -146.925 -27.9315 -316.738 PRESSAVG: 67000 63.133 -93.9404 -49.8155 37.0423 111.762 -55.1672 -34.3969 -39.6385 -156.024 GPRESSAVG: 67000 60.9895 -98.8712 -44.5304 35.5203 111.477 -64.1769 -34.034 -40.2082 -152.615 TIMING: 67000 CPU: 202.549, 0.00294408/step Wall: 202.549, 0.00294408/step, 0.354107 hours remaining, 205.500000 MB of memory in use. ENERGY: 67000 745.0132 2041.4276 1999.8263 117.5511 -206149.9876 17724.4148 108.7204 0.0000 34079.1852 -149333.8489 297.6220 -183413.0341 -149239.4555 297.4059 -181.4618 -146.1765 556883.4894 6.2904 6.6175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE Equilibration.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 194.014 -83.7586 -317.868 -106.96 -119.601 -95.8407 -141.047 12.5891 -62.2903 GPRESSURE: 67040 162.383 -65.6522 -288.784 -113.65 -70.486 -162.668 -110.709 33.3879 20.7056 PRESSAVG: 67040 127.565 -99.2389 -214.246 -69.8145 -0.708497 -129.255 -96.1908 -38.7111 -89.2247 GPRESSAVG: 67040 128.503 -83.7978 -211.458 -75.9507 0.330948 -126.021 -91.4989 -38.611 -91.1537 TIMING: 67040 CPU: 202.931, 0.00955472/step Wall: 202.931, 0.00955472/step, 1.14911 hours remaining, 205.500000 MB of memory in use. ENERGY: 67040 717.3566 2068.7859 1961.5928 111.4521 -206254.8838 17825.3628 125.6390 0.0000 34150.2617 -149294.4329 298.2427 -183444.6946 -149198.7966 298.3287 4.0410 37.5343 556981.5866 12.5439 12.5600 PRESSURE: 67080 -252.2 -138.112 -152.365 -215.637 -291.746 -53.5193 -17.9992 -5.45657 -68.1814 GPRESSURE: 67080 -204.294 -74.5528 -223.862 -263.829 -203.575 -176.805 36.1644 85.3109 -95.9624 PRESSAVG: 67080 49.2272 6.30973 -160.145 -41.3319 -79.9403 -184.949 -4.19881 -111.135 -58.5236 GPRESSAVG: 67080 45.7893 -3.68987 -164.993 -37.7698 -75.6489 -177.453 -4.91546 -115.741 -58.4024 TIMING: 67080 CPU: 203.048, 0.00290985/step Wall: 203.048, 0.00290985/step, 0.349925 hours remaining, 205.500000 MB of memory in use. ENERGY: 67080 720.5246 2067.3489 1978.3645 117.3195 -206063.9133 17541.8981 128.8198 0.0000 34309.4060 -149200.2320 299.6326 -183509.6380 -149102.1981 298.3205 -204.0424 -167.9439 556425.4109 -29.7455 -29.4207 PRESSURE: 67120 -71.5521 64.6033 1.36226 -39.4473 25.4542 -59.4376 67.4525 -59.3334 138.942 GPRESSURE: 67120 41.8867 28.6163 -4.74143 50.405 8.57966 -2.25845 119.317 -82.4201 152.11 PRESSAVG: 67120 -30.3546 34.5183 -126.258 -62.1372 -93.6853 -3.90281 -20.7302 27.5144 63.4413 GPRESSAVG: 67120 -23.2468 42.5739 -131.156 -65.0202 -100.3 -3.474 -17.9614 29.4549 61.0414 TIMING: 67120 CPU: 203.165, 0.00292635/step Wall: 203.165, 0.00292635/step, 0.351877 hours remaining, 205.500000 MB of memory in use. ENERGY: 67120 750.7585 2061.5200 1976.8973 116.8140 -206090.2008 17826.1150 114.1501 0.0000 34138.4268 -149105.5193 298.1394 -183243.9461 -149009.8549 298.7661 30.9481 67.5254 556262.5866 -20.1995 -20.8353 PRESSURE: 67160 -21.6791 8.42343 75.7226 -79.2319 -114.03 10.5065 26.3333 4.40702 220.504 GPRESSURE: 67160 47.8679 11.9096 27.899 -20.075 -93.3672 -22.3907 64.6733 24.9079 231.02 PRESSAVG: 67160 15.5052 -17.7609 40.9773 -118.275 -87.721 -85.0761 42.9414 -84.3809 56.4285 GPRESSAVG: 67160 11.1149 -22.5054 51.0065 -113.742 -88.9281 -84.4695 42.7707 -89.9966 62.959 TIMING: 67160 CPU: 203.281, 0.00290557/step Wall: 203.281, 0.00290557/step, 0.349346 hours remaining, 205.500000 MB of memory in use. ENERGY: 67160 766.8737 2063.8384 1959.5701 114.0666 -206426.3671 17993.5350 119.8082 0.0000 34248.2655 -149160.4097 299.0986 -183408.6752 -149062.2746 299.1006 28.2652 61.8402 555958.8818 -5.2624 -4.9514 PRESSURE: 67200 137.123 182.081 266.812 199.033 -94.1117 -179.599 185.752 -198.381 179.155 GPRESSURE: 67200 192.318 225.873 280.513 227.9 -82.5204 -205.643 225.346 -161.486 221.926 PRESSAVG: 67200 115.009 17.5155 70.6922 -17.2973 -77.982 -5.53006 7.88422 -13.5716 27.7521 GPRESSAVG: 67200 115.963 12.8089 68.5395 -19.0838 -77.9407 -3.14267 11.119 -10.3768 26.9351 TIMING: 67200 CPU: 203.397, 0.00290189/step Wall: 203.397, 0.0029019/step, 0.348872 hours remaining, 205.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67200 717.0438 2041.8108 1976.9095 121.0931 -206293.1341 17947.5256 111.0253 0.0000 34143.1086 -149234.6174 298.1803 -183377.7260 -149147.9160 299.6572 74.0555 110.5746 556395.2412 21.5930 21.6525 PRESSURE: 67240 190.468 -26.6923 144.588 24.9751 40.804 -102.434 72.9019 -116.307 67.2946 GPRESSURE: 67240 218.094 -156.01 172.369 152.325 54.766 -161.69 31.4041 -64.2112 128.38 PRESSAVG: 67240 67.6267 -16.882 2.1951 17.3469 -39.0157 -46.4532 -78.3772 -65.5481 -13.6871 GPRESSAVG: 67240 61.3224 -20.0769 -1.05274 19.2867 -36.5831 -52.1418 -89.7673 -66.091 -9.64627 TIMING: 67240 CPU: 203.513, 0.00288892/step Wall: 203.513, 0.00288892/step, 0.34728 hours remaining, 205.500000 MB of memory in use. ENERGY: 67240 739.9416 2073.9374 1980.8012 108.5745 -206633.1308 18114.2805 113.7661 0.0000 34273.7557 -149228.0738 299.3212 -183501.8295 -149124.1300 299.2649 99.5223 133.7465 556056.2450 4.9746 5.0310 PRESSURE: 67280 81.5594 -153.703 49.1159 -93.2069 68.1187 -81.5269 -1.16221 -23.1066 -111.815 GPRESSURE: 67280 107.633 -64.5939 31.1944 -105.283 80.0764 36.6543 13.9098 -95.8164 -59.5025 PRESSAVG: 67280 -39.5615 -63.2214 -26.0511 -8.93523 -96.5486 -43.5703 -94.4216 -27.2427 73.9472 GPRESSAVG: 67280 -35.9818 -58.2213 -22.3247 -6.93931 -99.7142 -51.582 -86.4286 -25.309 71.7631 TIMING: 67280 CPU: 203.63, 0.00291976/step Wall: 203.63, 0.00291976/step, 0.350955 hours remaining, 205.500000 MB of memory in use. ENERGY: 67280 734.5933 2061.1713 1970.9446 120.8004 -206472.2225 17905.2669 121.8993 0.0000 34334.2781 -149223.2686 299.8498 -183557.5467 -149126.4150 299.3962 12.6210 42.7358 557026.6254 -20.7210 -21.3110 PRESSURE: 67320 21.5504 -293.871 -45.2426 -258.039 295.512 -182.81 -112.664 -139.165 153.173 GPRESSURE: 67320 52.532 -279.635 -78.2218 -282.404 317.003 -113.153 -114.071 -99.1998 206.588 PRESSAVG: 67320 -41.1575 -173.912 26.3504 -123.377 111.221 -51.4903 -32.6683 -4.5588 -33.0496 GPRESSAVG: 67320 -43.5023 -173.948 24.4805 -122.021 115.833 -44.4288 -31.0536 -5.69808 -35.2908 TIMING: 67320 CPU: 203.747, 0.00292552/step Wall: 203.747, 0.00292553/step, 0.351616 hours remaining, 205.500000 MB of memory in use. ENERGY: 67320 735.0505 2073.4111 1967.3473 114.0509 -206542.2950 18095.1280 121.2401 0.0000 34359.3067 -149076.7604 300.0684 -183436.0670 -148979.5967 299.1440 156.7452 192.0410 555754.4335 12.3379 12.3466 PRESSURE: 67360 167.131 -3.83728 11.9961 42.5174 -188.461 -108.558 -40.3098 -5.02652 235.844 GPRESSURE: 67360 163.63 -30.0364 75.6452 111.554 -134.117 -93.3444 12.9538 -46.5288 281.103 PRESSAVG: 67360 5.79296 -174.22 70.425 -132.229 -54.0288 -16.4308 6.25923 62.1272 61.73 GPRESSAVG: 67360 6.55378 -176.164 79.7895 -131.467 -56.378 -16.8502 -7.94901 68.8114 62.408 TIMING: 67360 CPU: 203.862, 0.00289728/step Wall: 203.862, 0.00289728/step, 0.348188 hours remaining, 205.500000 MB of memory in use. ENERGY: 67360 726.5662 2075.2187 1985.8609 106.1603 -206050.2915 17730.7485 111.3967 0.0000 34249.7512 -149064.5890 299.1116 -183314.3401 -148971.0568 299.0773 71.5049 103.5385 556077.1327 4.4980 4.1946 PRESSURE: 67400 -314.802 -242.291 134.516 -184.751 -139.379 -55.6242 113.689 7.27322 132.593 GPRESSURE: 67400 -257.647 -158.509 213.673 -278.092 -58.9258 -29.2495 31.4447 4.33927 96.6869 PRESSAVG: 67400 -41.822 -137.822 -54.3376 -94.5931 -51.7813 -38.9629 -84.7286 52.7078 90.5522 GPRESSAVG: 67400 -40.7716 -137.563 -65.3997 -91.8245 -49.4068 -42.2035 -77.4297 49.5747 85.6372 TIMING: 67400 CPU: 203.98, 0.00294468/step Wall: 203.98, 0.00294468/step, 0.353853 hours remaining, 205.500000 MB of memory in use. ENERGY: 67400 726.4951 2040.1449 1982.5796 123.9698 -205744.5115 17595.5757 115.7164 0.0000 34087.3044 -149072.7258 297.6929 -183160.0301 -148970.5892 298.9433 -107.1962 -73.2951 556840.0758 -1.0170 -1.5137 PRESSURE: 67440 -172.432 1.25528 117.402 40.5069 -308.586 43.8044 95.7933 22.7583 -482.916 GPRESSURE: 67440 -116.623 37.3377 108.064 106.314 -246.124 5.37951 125.969 63.3602 -497.886 PRESSAVG: 67440 -26.8274 -57.1348 41.2165 -6.84708 -99.9963 -28.2585 21.6195 0.222702 28.9825 GPRESSAVG: 67440 -29.2377 -48.3627 44.5738 -19.5177 -102.017 -26.3597 21.7564 1.71211 34.3717 TIMING: 67440 CPU: 204.099, 0.00297341/step Wall: 204.099, 0.00297341/step, 0.357272 hours remaining, 205.500000 MB of memory in use. ENERGY: 67440 721.5093 2084.7778 1998.1076 118.2579 -205683.0121 17371.5070 116.0220 0.0000 34205.5941 -149067.2363 298.7260 -183272.8304 -148972.2144 298.4560 -321.3113 -286.8773 556916.0539 -32.6138 -32.2945 PRESSURE: 67480 -8.5067 -103.741 52.7921 -109.19 7.24114 -115.623 46.6265 -105.249 59.1894 GPRESSURE: 67480 64.678 -55.0266 6.58291 -190.001 52.7348 -48.0406 -32.3682 -121.425 53.8274 PRESSAVG: 67480 -9.69674 -21.7299 39.5919 -1.16037 28.3945 -79.3846 20.0747 -93.6726 -36.3325 GPRESSAVG: 67480 -1.11765 -28.0686 50.2027 -0.319492 26.3729 -83.4536 20.3372 -86.891 -42.3393 TIMING: 67480 CPU: 204.218, 0.00297946/step Wall: 204.218, 0.00297945/step, 0.357965 hours remaining, 205.500000 MB of memory in use. ENERGY: 67480 683.0139 2033.9537 1983.5704 103.3083 -205976.9232 17634.4560 110.8470 0.0000 34271.3728 -149156.4011 299.3004 -183427.7739 -149065.2039 298.9938 19.3080 57.0801 555826.0745 -5.8783 -5.6947 PRESSURE: 67520 57.2691 -66.7531 130.497 -94.5183 -22.874 93.6076 137.414 32.7093 -73.1334 GPRESSURE: 67520 67.7239 -75.0614 139.072 -107.527 82.8239 87.2763 80.8809 36.9929 -99.3036 PRESSAVG: 67520 51.6353 -65.7947 15.9404 -85.721 -0.680693 70.4183 26.3124 34.8279 -75.8651 GPRESSAVG: 67520 41.4525 -66.7648 2.02374 -84.7854 2.04887 73.8927 32.6926 22.0692 -69.1109 TIMING: 67520 CPU: 204.336, 0.0029338/step Wall: 204.336, 0.0029338/step, 0.352447 hours remaining, 205.500000 MB of memory in use. ENERGY: 67520 749.9140 1991.3419 1975.0170 116.7332 -206201.5101 17752.8127 117.4482 0.0000 34325.7761 -149172.4671 299.7755 -183498.2432 -149069.7592 298.5757 -12.9127 17.0814 555602.8005 -8.3035 -8.5365 PRESSURE: 67560 118.036 299.655 45.8243 270.75 -109.189 120.553 82.0285 46.6631 -336.105 GPRESSURE: 67560 199.642 277.618 87.8248 211.69 -137.222 64.3295 29.776 38.6867 -280.295 PRESSAVG: 67560 75.1894 27.7827 136.304 2.22985 58.1457 154.091 154.244 78.8054 -111.422 GPRESSAVG: 67560 82.2499 25.5372 147.819 2.74365 56.7991 151.375 148.949 84.8077 -118.022 TIMING: 67560 CPU: 204.452, 0.0029186/step Wall: 204.452, 0.0029186/step, 0.350589 hours remaining, 205.500000 MB of memory in use. ENERGY: 67560 747.2836 2050.7821 1984.8796 122.8034 -206159.0059 17846.8625 115.0898 0.0000 34218.3780 -149072.9270 298.8376 -183291.3050 -148982.0807 299.3455 -109.0861 -72.6251 556488.6946 7.3043 7.0091 PRESSURE: 67600 -100.285 111.846 -53.4981 72.4149 -168.62 170.501 -69.5722 40.64 47.6063 GPRESSURE: 67600 -68.2148 91.4303 -58.1853 18.8663 -133.381 159.585 -114.391 62.2373 68.8011 PRESSAVG: 67600 151.303 176.021 -66.9708 142.853 -143.109 129.257 -49.6661 31.7158 -30.3317 GPRESSAVG: 67600 144.052 171.704 -60.1255 147.901 -139.35 125.417 -60.6924 29.6887 -26.4298 TIMING: 67600 CPU: 204.569, 0.00291435/step Wall: 204.569, 0.00291435/step, 0.350046 hours remaining, 205.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 67600 744.4306 2008.0293 1991.2959 96.2323 -206128.6628 17825.6420 113.1254 0.0000 34271.7387 -149078.1686 299.3036 -183349.9073 -148981.3059 299.7337 -73.7662 -44.2651 556788.6754 -7.3793 -7.2428 PRESSURE: 67640 106.667 57.0456 39.713 75.4651 98.7983 226.025 27.4974 28.2108 73.7022 GPRESSURE: 67640 83.3261 42.2236 68.7025 150.336 151.618 288.261 -7.65551 -22.5975 148.359 PRESSAVG: 67640 -64.3642 40.2581 -23.3969 24.5619 25.4934 115.798 -53.0649 -46.8037 38.7856 GPRESSAVG: 67640 -65.7188 37.6557 -38.5414 29.921 30.2823 126.621 -39.1804 -56.8398 35.7908 TIMING: 67640 CPU: 204.686, 0.00291196/step Wall: 204.686, 0.00291196/step, 0.349726 hours remaining, 205.500000 MB of memory in use. ENERGY: 67640 714.5801 2070.4053 1994.0665 119.0093 -206233.1349 17904.7076 105.4936 0.0000 34203.6834 -149121.1891 298.7093 -183324.8725 -149021.6811 298.4813 93.0559 127.7678 556097.7219 -0.0284 0.1181 PRESSURE: 67680 355.807 13.756 -196.318 34.2996 -4.40676 199.887 -223.826 71.8008 190.358 GPRESSURE: 67680 363.902 -7.82561 -111.789 29.484 48.9392 197.013 -301.182 -0.699058 236.897 PRESSAVG: 67680 41.1767 40.4814 -158.831 69.8866 -97.0065 241.719 -173.732 71.1712 0.643324 GPRESSAVG: 67680 46.4859 57.814 -156.446 63.4112 -104.578 240.6 -178.021 82.5462 3.95499 TIMING: 67680 CPU: 204.802, 0.00291923/step Wall: 204.802, 0.00291923/step, 0.350567 hours remaining, 205.500000 MB of memory in use. ENERGY: 67680 748.8153 2054.9421 1972.6941 115.1687 -206319.4674 18050.7584 101.4175 0.0000 34278.0532 -148997.6183 299.3588 -183275.6715 -148901.6294 298.9722 180.5863 216.5793 555948.0475 -18.3955 -18.0457 PRESSURE: 67720 300.815 -92.4038 37.7709 -61.7762 125.397 91.438 42.8966 98.868 -34.5548 GPRESSURE: 67720 302.914 -137.177 118.007 -26.7114 149.33 129.29 -47.7677 31.1365 35.0833 PRESSAVG: 67720 139.942 -59.5252 -184.168 -33.3569 16.8218 59.5648 -201.309 -7.1453 94.2903 GPRESSAVG: 67720 135.535 -62.6944 -185.536 -36.8806 20.3847 58.3667 -200.925 -9.75593 94.9556 TIMING: 67720 CPU: 204.918, 0.00288929/step Wall: 204.918, 0.0028893/step, 0.34694 hours remaining, 205.503906 MB of memory in use. ENERGY: 67720 720.1256 2084.9764 1963.5594 112.4122 -206326.5546 17938.7945 116.5784 0.0000 34314.4604 -149075.6476 299.6767 -183390.1080 -148981.0801 299.1795 130.5524 162.4425 556373.4467 83.6849 83.6251 PRESSURE: 67760 -135.254 -67.7135 -191.323 4.21153 -51.5333 61.8867 -70.6519 124.836 -40.846 GPRESSURE: 67760 -83.017 -20.0758 -189.397 -51.5603 -38.1944 98.3029 -113.221 64.0422 10.6301 PRESSAVG: 67760 -8.84594 -32.8418 -84.1673 12.0206 -72.5412 -0.77874 -23.9083 42.1899 -34.1643 GPRESSAVG: 67760 -6.83871 -40.1352 -84.0116 20.9084 -74.263 5.56719 -30.5784 42.6756 -34.7088 TIMING: 67760 CPU: 205.035, 0.00291959/step Wall: 205.035, 0.00291959/step, 0.350545 hours remaining, 205.503906 MB of memory in use. ENERGY: 67760 761.5061 2061.4295 1971.4136 100.4724 -206336.7069 17874.4183 117.3078 0.0000 34371.7095 -149078.4497 300.1767 -183450.1592 -148974.6585 299.7192 -75.8779 -36.8604 556053.7749 -38.5172 -38.6035 PRESSURE: 67800 352.163 -99.8479 -161.817 -0.863614 67.1435 -3.14242 -82.3809 11.572 413.792 GPRESSURE: 67800 406.036 -90.707 -128.947 36.9104 95.4182 10.244 -142.098 37.1239 440.665 PRESSAVG: 67800 98.5178 -84.7158 -211.204 2.86609 -31.8324 -104.143 -100.498 -59.6014 12.7171 GPRESSAVG: 67800 100.79 -81.6202 -207.414 0.333796 -36.1954 -106.403 -98.887 -63.2554 14.9272 TIMING: 67800 CPU: 205.152, 0.00292899/step Wall: 205.152, 0.00292899/step, 0.351642 hours remaining, 205.503906 MB of memory in use. ENERGY: 67800 732.3787 2039.3477 1989.1226 108.4991 -206475.9812 18061.3156 122.8486 0.0000 34275.1414 -149147.3274 299.3333 -183422.4688 -149050.5783 299.4381 277.6995 314.0396 554890.4445 26.4675 26.5074 PRESSURE: 67840 377.143 -61.6059 264.72 -0.309829 59.0489 9.76543 215.169 11.0579 151.875 GPRESSURE: 67840 401.461 -8.82565 286.876 30.8083 76.6785 -31.2273 213.728 -15.0041 215.8 PRESSAVG: 67840 97.4825 -16.1363 -23.2865 75.4765 21.5208 -37.3459 -3.52154 -42.3234 51.9339 GPRESSAVG: 67840 99.0772 -14.1987 -31.7967 71.889 22.8291 -40.0588 8.90834 -32.5115 50.393 TIMING: 67840 CPU: 205.27, 0.00294621/step Wall: 205.27, 0.0029462/step, 0.353676 hours remaining, 205.503906 MB of memory in use. ENERGY: 67840 723.6548 2067.5141 1973.8626 121.7001 -206358.6735 17997.6809 116.4321 0.0000 34189.4845 -149168.3442 298.5853 -183357.8287 -149071.0856 299.5642 196.0223 231.3130 555730.0860 56.9791 57.4331 PRESSURE: 67880 -70.5985 176.612 224.777 174.505 -215.936 -195.544 113.241 -125.839 -378.874 GPRESSURE: 67880 -62.4885 130.406 264.205 183.067 -134.207 -183.697 183.888 -106.152 -376.031 PRESSAVG: 67880 62.9498 -62.8808 278.646 -32.6904 -63.948 -93.5503 189.373 -71.2427 57.0498 GPRESSAVG: 67880 58.4553 -65.1807 289.967 -27.5339 -60.4461 -91.3391 183.485 -77.6083 56.9282 TIMING: 67880 CPU: 205.386, 0.0029193/step Wall: 205.386, 0.0029193/step, 0.350413 hours remaining, 205.503906 MB of memory in use. ENERGY: 67880 715.6488 2049.4742 1983.6814 125.8839 -206138.1656 17682.3298 106.6961 0.0000 34248.4873 -149225.9642 299.1006 -183474.4515 -149123.5421 299.7990 -221.8029 -190.9089 557418.3612 18.6839 18.3125 PRESSURE: 67920 -112.605 -100.888 140.033 -117.286 -28.5012 131.214 37.125 131.727 -90.3891 GPRESSURE: 67920 -125.907 -114.892 81.1349 -76.7227 -14.7623 68.0752 114.291 139.833 15.0049 PRESSAVG: 67920 102.499 51.1724 191.418 33.0404 -64.3264 29.6796 80.2755 84.188 -166.612 GPRESSAVG: 67920 101.663 61.1911 187.844 31.7663 -60.144 24.9389 80.1982 83.4066 -169.389 TIMING: 67920 CPU: 205.503, 0.00291989/step Wall: 205.503, 0.00291989/step, 0.350451 hours remaining, 205.503906 MB of memory in use. ENERGY: 67920 713.5463 2030.9683 1982.0617 118.9606 -206190.8256 17824.1497 117.4495 0.0000 34193.6319 -149210.0576 298.6215 -183403.6894 -149119.6349 298.8027 -77.1650 -41.8880 557034.5202 -42.8131 -42.6234 PRESSURE: 67960 -332.996 -73.5111 91.0019 -69.2939 -144.713 99.7318 42.4715 -12.0055 -49.9056 GPRESSURE: 67960 -291.264 -68.268 98.2868 -93.6601 -117.082 53.9404 18.5197 34.1067 -22.3906 PRESSAVG: 67960 -128.466 -31.2855 141.775 -40.7718 36.2561 74.1128 70.4368 5.49577 118.443 GPRESSAVG: 67960 -122.902 -40.5761 148.539 -39.8986 28.6231 71.0435 64.7678 3.46953 119.306 TIMING: 67960 CPU: 205.621, 0.00293701/step Wall: 205.621, 0.00293701/step, 0.352474 hours remaining, 205.503906 MB of memory in use. ENERGY: 67960 734.2077 2089.7042 1996.9656 121.9447 -206157.3197 17744.5445 125.9941 0.0000 34131.0858 -149212.8730 298.0753 -183343.9589 -149113.2800 299.5440 -175.8718 -143.5788 557645.0705 8.7446 8.3424 WRITING COORDINATES TO DCD FILE Equilibration.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 253.137 -19.2006 -97.489 -72.4591 -199.114 358.717 -147.205 230.783 -5.3483 GPRESSURE: 68000 267.511 62.8636 24.7106 -93.8688 -168.71 304.865 -185.536 232.401 58.0747 PRESSAVG: 68000 -27.6443 -95.6181 73.7173 -119.835 -98.9084 182.249 13.7358 70.9355 56.6742 GPRESSAVG: 68000 -32.437 -97.3258 68.2272 -122.436 -96.0976 189.65 23.0602 69.926 58.5409 TIMING: 68000 CPU: 205.918, 0.00742954/step Wall: 205.918, 0.00742954/step, 0.891545 hours remaining, 205.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68000 700.1100 1984.5322 1995.2523 133.1427 -206113.1534 17818.5291 114.8706 0.0000 34097.3975 -149269.3190 297.7811 -183366.7165 -149175.0395 298.4431 16.2250 52.2918 556773.9919 -23.2929 -23.3312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 PRESSURE: 68040 229.447 106.256 -121.636 48.2147 214.487 252.831 -136.968 112.906 510.905 GPRESSURE: 68040 250.409 64.6561 -136.699 66.8183 301.031 253.468 -120.842 122.428 500.666 PRESSAVG: 68040 95.5066 124.512 -47.6814 58.7156 -116.678 248.536 -69.1313 121.018 66.144 GPRESSAVG: 68040 96.6367 123.775 -56.459 71.1972 -116.119 245.799 -67.4579 126.204 65.1118 TIMING: 68040 CPU: 206.067, 0.00372715/step Wall: 206.067, 0.00372715/step, 0.447217 hours remaining, 205.628906 MB of memory in use. ENERGY: 68040 733.1556 2022.3905 2005.4000 132.2259 -206766.5952 18257.3403 118.1813 0.0000 34218.4741 -149279.4275 298.8384 -183497.9016 -149185.0081 298.8272 318.2798 350.7022 554963.0469 14.9908 15.2097 PRESSURE: 68080 -64.5015 60.4937 13.8539 52.9892 -84.322 57.2773 73.5237 7.79635 169.859 GPRESSURE: 68080 -11.5847 -38.3107 -12.776 32.3064 -117.451 24.4266 121.951 50.2428 260.414 PRESSAVG: 68080 45.3911 46.3189 -72.2973 22.2903 -117.817 140.674 -41.9545 34.9246 125.563 GPRESSAVG: 68080 44.4418 50.7586 -65.8563 10.7323 -113.786 135.352 -45.0122 39.8834 122.789 TIMING: 68080 CPU: 206.182, 0.00288703/step Wall: 206.182, 0.00288703/step, 0.34638 hours remaining, 205.628906 MB of memory in use. ENERGY: 68080 756.0657 2091.7476 1987.2017 116.4334 -206303.8603 17881.5107 115.0439 0.0000 34120.2567 -149235.6006 297.9807 -183355.8573 -149147.0933 298.9166 7.0117 43.7929 555937.4245 17.7121 17.8149 PRESSURE: 68120 -309.202 -145.106 -23.7872 -143.68 -208.513 -51.5089 -8.36317 -63.0238 -236.698 GPRESSURE: 68120 -260.001 -119.516 75.736 -198.205 -194.051 14.7577 -40.9031 -132.493 -173.555 PRESSAVG: 68120 38.2861 17.1747 -42.5564 9.52826 -9.0004 80.1334 -8.48585 64.6528 47.9406 GPRESSAVG: 68120 37.9208 13.8213 -46.1268 -0.235466 -8.22533 78.9706 -3.32365 57.1883 47.6872 TIMING: 68120 CPU: 206.3, 0.00292691/step Wall: 206.3, 0.00292691/step, 0.351132 hours remaining, 205.628906 MB of memory in use. ENERGY: 68120 732.2737 2070.3289 1983.7737 109.5818 -206111.8623 17527.3303 113.1358 0.0000 34234.5553 -149340.8829 298.9789 -183575.4382 -149239.2224 298.5280 -251.4710 -209.2023 555462.2356 25.7421 25.7942 PRESSURE: 68160 -190.175 -66.303 -15.8152 4.85675 -152.682 -26.0899 35.5844 -0.917852 -303.83 GPRESSURE: 68160 -154.592 -88.6286 3.73276 -69.9 -145.474 13.7602 38.0071 -28.353 -250.426 PRESSAVG: 68160 -60.7248 -171.271 -62.3234 -134.22 -41.3201 -33.8075 -23.2482 -26.8713 -18.2889 GPRESSAVG: 68160 -59.6355 -169.243 -52.9217 -124.474 -43.8047 -27.5742 -38.0121 -23.1772 -17.2815 TIMING: 68160 CPU: 206.416, 0.00290321/step Wall: 206.416, 0.00290321/step, 0.348256 hours remaining, 205.628906 MB of memory in use. ENERGY: 68160 726.8133 2017.8224 1989.7339 118.3823 -205983.0160 17534.2857 110.7115 0.0000 34147.3093 -149337.9577 298.2169 -183485.2670 -149234.9417 298.6374 -215.5626 -183.4977 555761.9640 -40.1113 -40.2406 PRESSURE: 68200 4.68677 -0.55149 -26.7291 91.0882 -155.437 -33.7346 10.4227 34.2193 -229.861 GPRESSURE: 68200 -7.61175 15.7053 -57.7423 45.5666 -90.2468 -115.236 48.2273 66.9945 -186.57 PRESSAVG: 68200 64.2036 -107.517 21.6488 -23.9192 37.624 -12.6264 66.391 51.9208 -69.9324 GPRESSAVG: 68200 61.741 -111.848 23.2636 -17.4232 42.4186 -14.9552 79.4633 55.6436 -71.1163 TIMING: 68200 CPU: 206.533, 0.00293806/step Wall: 206.533, 0.00293806/step, 0.352404 hours remaining, 205.628906 MB of memory in use. ENERGY: 68200 743.9113 2044.1290 1983.9894 110.3265 -206107.2089 17667.1349 113.7686 0.0000 34127.2489 -149316.7003 298.0418 -183443.9492 -149220.9006 298.5408 -126.8703 -94.8094 555504.2337 10.6317 11.0144 PRESSURE: 68240 -18.9517 -5.81669 -145.062 88.3073 -81.5187 -28.5695 -121.296 -44.3501 44.8109 GPRESSURE: 68240 16.8714 -15.3135 -193.582 91.0582 -120.778 -63.6508 -144.098 -34.1776 149.031 PRESSAVG: 68240 68.0617 -67.3716 -61.9479 21.8341 -128.44 -13.554 -30.7496 24.0533 116.058 GPRESSAVG: 68240 71.4387 -68.3588 -66.5102 21.8473 -129.691 -5.80317 -42.9437 19.8767 113.8 TIMING: 68240 CPU: 206.65, 0.00292372/step Wall: 206.65, 0.00292371/step, 0.350651 hours remaining, 205.628906 MB of memory in use. ENERGY: 68240 710.0332 2067.9099 1979.8138 116.1606 -206190.7040 17780.7604 113.0044 0.0000 34047.0481 -149375.9735 297.3413 -183423.0216 -149277.3242 298.5556 -18.5532 15.0413 555385.8828 18.5601 18.5162 PRESSURE: 68280 -114.019 -212.558 18.1414 -159.798 -222.712 -110.637 10.646 -151.53 2.14164 GPRESSURE: 68280 -26.4241 -222.625 13.5516 -66.4508 -222.279 -136.725 14.8189 -214.449 22.9816 PRESSAVG: 68280 -82.1997 -166.84 20.7084 -85.5462 12.8678 -91.1749 16.75 -109.625 92.9107 GPRESSAVG: 68280 -85.839 -176.74 17.1055 -80.7089 13.2379 -87.9364 22.1365 -116.227 96.3106 TIMING: 68280 CPU: 206.765, 0.00287251/step Wall: 206.765, 0.00287252/step, 0.344478 hours remaining, 205.628906 MB of memory in use. ENERGY: 68280 699.8636 2041.2921 1995.4101 127.7718 -205968.9986 17612.0346 118.9706 0.0000 34003.5633 -149370.0927 296.9616 -183373.6559 -149273.4278 297.6133 -111.5298 -75.2404 555893.4911 7.8596 7.9032 LDB: ============= START OF LOAD BALANCING ============== 210.175 LDB: ============== END OF LOAD BALANCING =============== 210.175 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.177 PRESSURE: 68320 131.956 -60.6258 -121.847 -5.78697 -21.9013 212.185 -66.7886 144.386 249.265 GPRESSURE: 68320 184.448 -132.125 -58.6361 36.6784 28.0221 253.144 -39.9508 119.888 255.36 PRESSAVG: 68320 -72.3826 -81.4994 -61.8573 -27.4196 -87.1536 129.653 -32.6529 49.3745 128.457 GPRESSAVG: 68320 -71.6969 -66.6302 -65.5787 -31.1394 -91.1442 125.589 -29.8953 54.9994 131.611 TIMING: 68320 CPU: 206.883, 0.00294397/step Wall: 206.883, 0.00294397/step, 0.353014 hours remaining, 206.035156 MB of memory in use. ENERGY: 68320 734.9958 2034.5010 1994.5407 122.5028 -206163.3272 17802.8401 115.8129 0.0000 33999.8481 -149358.2859 296.9291 -183358.1340 -149261.5126 297.5397 119.7731 155.9433 555022.8880 -10.3597 -10.4102 PRESSURE: 68360 -22.4419 -275.133 198.235 -210.82 98.5015 125.219 184.542 132.573 348.218 GPRESSURE: 68360 29.859 -259.464 188.473 -211.141 159.534 70.7795 104.302 53.5233 345.656 PRESSAVG: 68360 -62.5329 -218.589 36.7179 -158.906 -130.401 127.06 67.3285 99.4479 149.501 GPRESSAVG: 68360 -61.6454 -220.088 42.3787 -161.246 -127.477 126.919 63.2273 105.915 146.087 TIMING: 68360 CPU: 206.999, 0.00289913/step Wall: 206.999, 0.00289913/step, 0.347606 hours remaining, 206.035156 MB of memory in use. ENERGY: 68360 729.4232 1983.5214 2005.1157 111.9815 -206297.7408 17879.0919 129.7961 0.0000 34131.1414 -149327.6696 298.0757 -183458.8110 -149230.4835 297.4481 141.4260 178.3497 553948.8354 -14.4777 -14.3450 LDB: ============= START OF LOAD BALANCING ============== 210.465 LDB: Largest compute 4820 load 0.028754 is 24.5% of average load 0.117144 LDB: Average compute 0.001717 is 1.5% of average load 0.117144 LDB: TIME 210.467 LOAD: AVG 0.117144 MAX 0.159012 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.035 MB LDB: TIME 210.468 LOAD: AVG 0.117144 MAX 0.159012 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.035 MB LDB: TIME 210.468 LOAD: AVG 0.117144 MAX 0.159012 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 210.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.474 PRESSURE: 68400 33.1907 -6.47633 1.12532 50.1079 329.185 -159.158 -77.4181 32.3223 256.173 GPRESSURE: 68400 135.981 -62.666 40.5164 18.8586 319.826 -139.931 -47.1046 91.7412 260.528 PRESSAVG: 68400 -120.778 -87.8261 100.625 -26.705 104.92 54.8938 46.4418 155.442 -17.8487 GPRESSAVG: 68400 -119.915 -91.2787 105.034 -18.093 99.6893 59.4497 48.8744 146.018 -14.7509 TIMING: 68400 CPU: 207.123, 0.00309781/step Wall: 207.123, 0.00309781/step, 0.371393 hours remaining, 203.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68400 677.1600 2074.8190 1991.8565 108.1336 -206363.6497 17953.5126 119.2559 0.0000 34209.3248 -149229.5873 298.7585 -183438.9121 -149131.2791 298.0605 206.1826 238.7784 554680.9457 -11.2356 -11.6588 PRESSURE: 68440 54.0903 4.23449 -106.121 -35.9659 -24.3344 -38.7035 -177.55 247.828 -188.823 GPRESSURE: 68440 115.061 28.7907 -114.539 -67.6299 15.1574 17.1556 -127.185 222.888 -196.991 PRESSAVG: 68440 -21.1659 31.0653 -14.1513 37.6627 109.158 45.7042 -106.628 286.147 54.3711 GPRESSAVG: 68440 -20.0505 30.753 -18.0762 17.1213 111.347 26.0919 -111.297 288.982 50.4301 TIMING: 68440 CPU: 207.239, 0.0029042/step Wall: 207.239, 0.0029042/step, 0.348149 hours remaining, 204.003906 MB of memory in use. ENERGY: 68440 765.7157 2029.5596 2016.3531 113.6969 -205925.0210 17619.3778 106.8827 0.0000 34059.9233 -149213.5119 297.4538 -183273.4352 -149115.2732 298.6479 -53.0225 -22.2576 554804.1839 47.4545 47.2423 PRESSURE: 68480 -171.908 -19.3781 61.1061 -92.1966 96.3406 -260.424 32.4826 4.90166 237.667 GPRESSURE: 68480 -93.3085 -56.2108 6.98103 -69.5007 147.294 -111.901 81.97 -78.4133 214.682 PRESSAVG: 68480 72.1479 44.661 33.1009 -11.4655 -20.9002 -202.74 1.39664 66.7577 23.2064 GPRESSAVG: 68480 75.2082 50.4367 37.1067 4.76446 -19.7054 -191.276 3.36596 59.5441 19.2609 TIMING: 68480 CPU: 207.355, 0.00290384/step Wall: 207.355, 0.00290384/step, 0.348074 hours remaining, 204.003906 MB of memory in use. ENERGY: 68480 736.1823 2049.3360 1997.5843 113.8246 -206277.6728 17764.6414 109.3309 0.0000 34163.2363 -149343.5370 298.3560 -183506.7733 -149244.4287 297.5075 54.0333 89.5557 554404.1321 24.8180 24.9212 PRESSURE: 68520 -143.452 -54.7491 148.404 -111.164 -152.391 -216.837 146.057 24.3099 -201.045 GPRESSURE: 68520 -159.918 -32.5227 155.041 -25.7665 -117.739 -289.922 158.847 47.7444 -120.169 PRESSAVG: 68520 -126.256 -18.67 89.631 -89.1084 75.7402 -104.581 60.2961 174.079 96.7195 GPRESSAVG: 68520 -131.241 -26.9216 95.1561 -93.4003 76.3415 -103.661 48.076 177.732 102.807 TIMING: 68520 CPU: 207.47, 0.00287029/step Wall: 207.47, 0.00287029/step, 0.34402 hours remaining, 204.003906 MB of memory in use. ENERGY: 68520 761.9153 2036.7800 1992.4119 121.6405 -206025.7619 17551.8141 120.4094 0.0000 34087.2164 -149353.5743 297.6921 -183440.7907 -149265.8745 297.8673 -165.6292 -132.6088 554558.2481 15.4013 15.9690 PRESSURE: 68560 -217.202 92.4445 -75.2158 41.7145 -259.499 26.7718 -121.792 103.91 31.0173 GPRESSURE: 68560 -144.518 91.0823 -18.7461 17.1724 -241.418 86.4542 -115.836 129.293 49.8845 PRESSAVG: 68560 2.76107 100.524 22.2674 50.092 -102.145 -62.563 -0.641924 100.041 -35.9978 GPRESSAVG: 68560 -0.693342 107.764 12.561 49.708 -103.475 -60.021 17.6594 105.013 -31.0358 TIMING: 68560 CPU: 207.586, 0.00290257/step Wall: 207.586, 0.00290257/step, 0.347857 hours remaining, 204.003906 MB of memory in use. ENERGY: 68560 769.3183 2058.3075 1980.5635 115.3696 -206159.4286 17749.5823 121.4658 0.0000 34018.2108 -149346.6110 297.0895 -183364.8217 -149253.8763 298.2186 -148.5612 -112.0172 554529.4987 -45.1272 -45.0680 PRESSURE: 68600 -118.978 -277.084 68.5399 -322.166 -273.099 18.0698 0.461439 7.57176 -45.9678 GPRESSURE: 68600 -87.7782 -208.801 8.14178 -371.631 -209.145 -16.7499 -14.5418 24.0252 -45.7819 PRESSAVG: 68600 -30.6061 -40.1061 -49.2036 -94.7454 -27.9312 50.7337 -97.7744 66.7573 168.601 GPRESSAVG: 68600 -25.1748 -33.0181 -48.1255 -104.161 -32.0376 56.9425 -102.044 64.7312 167.489 TIMING: 68600 CPU: 207.701, 0.00287842/step Wall: 207.701, 0.00287842/step, 0.344931 hours remaining, 204.003906 MB of memory in use. ENERGY: 68600 735.9537 2029.5684 1986.8413 121.7436 -206092.5846 17654.7999 120.8123 0.0000 34115.3813 -149327.4841 297.9381 -183442.8654 -149233.4898 298.6108 -146.0150 -114.2352 555090.0958 36.6879 36.7589 PRESSURE: 68640 -57.9498 -169.155 -253.364 -158.014 -423.148 71.5523 -297.854 -141.656 -194.158 GPRESSURE: 68640 -47.5885 -144.529 -257.578 -119.26 -373.276 86.7812 -161.127 -147.866 -152.696 PRESSAVG: 68640 -16.1557 -122.838 -8.97058 -139.69 -96.9026 135.947 -77.6801 38.691 127.896 GPRESSAVG: 68640 -17.4856 -131.001 -14.7913 -127.992 -97.506 115.401 -75.9069 45.6415 127.631 TIMING: 68640 CPU: 207.818, 0.00291465/step Wall: 207.818, 0.00291465/step, 0.349239 hours remaining, 204.003906 MB of memory in use. ENERGY: 68640 788.2137 2081.0446 1986.9484 125.4659 -205996.0657 17609.9408 122.0731 0.0000 34044.9161 -149237.4631 297.3227 -183282.3792 -149149.6462 298.6036 -225.0852 -191.1867 555500.1559 4.9459 4.2131 PRESSURE: 68680 -387.176 78.7109 -149.278 92.0974 -120.169 433.194 -126.646 125.741 9.50263 GPRESSURE: 68680 -351.421 -32.9316 -92.3854 65.4383 -114.246 588.918 -86.5706 94.071 71.5291 PRESSAVG: 68680 26.0828 49.2122 -198.429 57.8671 -57.4974 215.58 -208.308 -67.1305 113.92 GPRESSAVG: 68680 28.4295 54.3774 -184.987 48.5597 -55.1788 221.058 -211.802 -69.536 109.159 TIMING: 68680 CPU: 207.933, 0.00288067/step Wall: 207.933, 0.00288067/step, 0.345136 hours remaining, 204.003906 MB of memory in use. ENERGY: 68680 725.9463 2073.7227 1999.5261 115.2202 -205915.0620 17498.8674 125.4775 0.0000 34101.3789 -149274.9228 297.8158 -183376.3017 -149174.9520 297.6379 -165.9475 -131.3793 555437.8453 27.5019 27.4698 PRESSURE: 68720 -139.284 0.429554 -209.311 17.4431 41.5996 390.361 -188.519 88.2928 42.1907 GPRESSURE: 68720 -72.3591 -59.7861 -225.006 95.7724 58.035 464.922 -189.273 -65.6521 46.2706 PRESSAVG: 68720 -145.996 -13.7904 -76.6797 9.49556 45.9483 281.204 -58.0225 -26.4141 88.7657 GPRESSAVG: 68720 -143.867 -17.161 -74.7951 20.1012 43.4452 282.455 -62.782 -28.8025 89.2475 TIMING: 68720 CPU: 208.049, 0.00290092/step Wall: 208.049, 0.00290092/step, 0.34753 hours remaining, 204.003906 MB of memory in use. ENERGY: 68720 708.5620 2059.6602 1965.9564 119.7086 -206417.1352 17930.7380 123.1610 0.0000 34170.1965 -149339.1524 298.4168 -183509.3489 -149246.5648 297.8411 -18.4977 10.6488 554980.3550 -3.7608 -3.7246 PRESSURE: 68760 166.37 149.145 -59.2825 187.487 56.8372 -12.9866 -38.0913 -103.577 223.816 GPRESSURE: 68760 204.358 102.925 -75.7228 244.055 135.71 73.1718 0.326675 -131.802 216.047 PRESSAVG: 68760 -5.64468 -23.4329 -68.8592 2.16277 89.2677 240.338 -39.5278 43.1824 39.8865 GPRESSAVG: 68760 -7.51817 -23.8244 -80.0782 -6.6257 95.2301 245.768 -35.0417 37.229 36.0416 TIMING: 68760 CPU: 208.166, 0.00291875/step Wall: 208.166, 0.00291875/step, 0.349633 hours remaining, 204.003906 MB of memory in use. ENERGY: 68760 712.8687 2051.2830 1968.5647 109.2291 -206307.4990 17838.7108 111.2838 0.0000 34153.1105 -149362.4484 298.2676 -183515.5588 -149254.6695 298.8253 149.0078 185.3719 554246.5620 41.1698 41.2512 PRESSURE: 68800 63.8105 -63.1806 253.981 -49.1896 192.646 -24.4942 242.495 -66.5486 7.32909 GPRESSURE: 68800 94.4508 -78.3814 230.496 23.9983 227.979 -14.7094 235.229 -116.403 30.9023 PRESSAVG: 68800 72.5963 54.8502 40.0012 78.7347 97.1852 1.74766 47.6712 -62.9813 -178.954 GPRESSAVG: 68800 74.8756 66.8618 39.4872 74.7599 88.1176 -7.71406 49.7881 -57.2912 -172.63 TIMING: 68800 CPU: 208.283, 0.0029269/step Wall: 208.283, 0.0029269/step, 0.350578 hours remaining, 204.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 68800 724.3106 2051.3027 1991.9131 125.0118 -206600.4092 17986.8868 117.3527 0.0000 34163.9805 -149439.6510 298.3625 -183603.6315 -149339.1926 298.4843 87.9285 117.7773 555283.8582 -3.0576 -3.2122 PRESSURE: 68840 -13.7432 93.2683 23.4069 83.777 371.682 49.1605 -17.0974 68.7919 210.62 GPRESSURE: 68840 41.8046 93.1595 -2.80571 129.009 407.292 6.08142 -17.4439 27.3484 217.839 PRESSAVG: 68840 -79.6285 -41.4468 100.742 -38.1578 217.671 -6.92612 63.4053 -30.238 -95.8962 GPRESSAVG: 68840 -81.6401 -51.0911 100.798 -33.2577 223.997 -3.9056 61.9587 -32.6993 -99.9778 TIMING: 68840 CPU: 208.399, 0.00291441/step Wall: 208.399, 0.0029144/step, 0.349048 hours remaining, 204.003906 MB of memory in use. ENERGY: 68840 707.5860 2041.1924 1983.5194 119.5279 -206654.8514 18111.9320 122.2433 0.0000 34098.6955 -149470.1550 297.7924 -183568.8505 -149374.8953 297.4906 189.5197 222.3118 554534.7387 14.0486 14.1262 PRESSURE: 68880 -100.883 -200.943 -9.68839 -262.057 219.996 -23.9952 -47.177 111.681 -282.265 GPRESSURE: 68880 -91.8533 -199.788 -18.0107 -293.086 286.704 -3.02549 -107.313 133.08 -239.573 PRESSAVG: 68880 -30.1054 -74.2566 137.996 -105.686 80.9106 70.2101 93.7425 159.575 -13.5991 GPRESSAVG: 68880 -29.3968 -81.7037 138.242 -101.257 78.5071 69.1984 92.4833 160.914 -10.0489 TIMING: 68880 CPU: 208.516, 0.00291591/step Wall: 208.516, 0.00291591/step, 0.349197 hours remaining, 204.003906 MB of memory in use. ENERGY: 68880 700.2101 2045.3362 1992.9561 114.3189 -205941.5978 17645.3497 125.5502 0.0000 33945.9720 -149371.9048 296.4586 -183317.8768 -149273.4791 297.3689 -54.3841 -14.9075 557397.0244 12.4020 13.0205 PRESSURE: 68920 14.4606 171.891 120.924 74.9188 -361.59 84.1542 33.5488 274.4 233 GPRESSURE: 68920 47.4669 124.397 115.808 74.7281 -327.565 78.2279 -19.0212 224.491 259.922 PRESSAVG: 68920 -5.16786 23.7394 111.832 -61.6809 27.4611 -43.7249 50.6953 112.767 -136.636 GPRESSAVG: 68920 -8.23957 29.3281 113.082 -60.2238 24.1798 -37.4494 42.1164 114.577 -129.056 TIMING: 68920 CPU: 208.634, 0.00294716/step Wall: 208.634, 0.00294716/step, 0.352906 hours remaining, 204.003906 MB of memory in use. ENERGY: 68920 722.2462 2076.4781 1990.1903 123.7448 -206407.1153 17805.2969 122.0101 0.0000 34155.1018 -149412.0471 298.2850 -183567.1489 -149317.2495 297.3704 -38.0432 -6.7253 556976.4141 -38.1142 -37.7054 PRESSURE: 68960 407.416 118.096 200.878 3.67747 100.287 -47.2719 31.52 40.9457 14.8338 GPRESSURE: 68960 401.7 89.1886 268.72 30.6961 148.826 -59.4213 14.6702 99.2552 73.2368 PRESSAVG: 68960 133.328 170.672 140.904 62.35 -58.9971 -96.0919 10.1584 59.9248 -65.0659 GPRESSAVG: 68960 137.605 168.841 139.212 48.967 -56.9333 -100.888 20.8046 65.5882 -69.9548 TIMING: 68960 CPU: 208.75, 0.00291336/step Wall: 208.75, 0.00291336/step, 0.348826 hours remaining, 204.003906 MB of memory in use. ENERGY: 68960 692.3201 2001.3059 1994.3001 105.8538 -206508.6737 18151.9055 124.1651 0.0000 34042.1362 -149396.6871 297.2984 -183438.8233 -149287.9714 297.6887 174.1790 207.9210 556593.4179 3.0884 3.5724 PRESSURE: 69000 34.5422 -63.7368 160.166 -169.683 8.10537 -31.4 39.8412 27.7587 -273.33 GPRESSURE: 69000 64.0722 -72.3423 69.7041 -189.761 21.6303 21.099 80.6394 -73.6181 -222.109 PRESSAVG: 69000 134.023 117.819 156.893 7.19286 -79.7764 -95.4251 21.9111 -18.9815 -146.174 GPRESSAVG: 69000 129.196 119.088 154.786 7.26027 -76.1205 -99.6067 25.527 -28.6948 -144.356 TIMING: 69000 CPU: 208.868, 0.00294404/step Wall: 208.868, 0.00294404/step, 0.352467 hours remaining, 204.003906 MB of memory in use. ENERGY: 69000 723.2709 2024.0374 1980.5851 117.6413 -206391.8344 17867.4772 124.4177 0.0000 34085.9018 -149468.5030 297.6807 -183554.4048 -149374.6411 297.0087 -76.8940 -45.4690 557713.0045 -30.6424 -30.4270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 69040 -58.9462 85.1035 -52.179 38.0352 -427.562 -53.5282 -44.3004 -82.3855 -195.345 GPRESSURE: 69040 -56.8108 40.6507 -66.2201 6.62143 -377.701 -68.1545 -15.0096 -34.2694 -146.978 PRESSAVG: 69040 18.3008 -3.60877 36.8883 -82.4256 -9.20709 -56.683 -38.9367 -53.1768 -95.2396 GPRESSAVG: 69040 23.2283 -2.21159 40.5831 -76.7406 -7.22934 -55.7635 -38.0229 -58.9718 -101.98 TIMING: 69040 CPU: 209.004, 0.0034023/step Wall: 209.004, 0.0034023/step, 0.407293 hours remaining, 204.128906 MB of memory in use. ENERGY: 69040 729.2869 2049.1545 1989.9402 104.5748 -206210.0899 17620.6814 106.2728 0.0000 34132.7516 -149477.4278 298.0898 -183610.1794 -149374.7996 297.9583 -227.2844 -193.8298 558270.8683 -28.7153 -28.6604 PRESSURE: 69080 41.089 23.4937 -136.113 10.8402 -190.113 138.39 -121.559 43.4259 -224.663 GPRESSURE: 69080 109.053 -35.0203 -179.552 72.8632 -147.429 79.462 -60.4157 79.3482 -236.509 PRESSAVG: 69080 255.095 -18.6504 3.41187 -48.1764 -81.5274 75.4985 17.2082 7.64834 -68.5392 GPRESSAVG: 69080 254.386 -26.5267 8.58425 -42.7895 -80.1155 78.6709 13.1453 9.32241 -68.1698 TIMING: 69080 CPU: 209.121, 0.00290767/step Wall: 209.121, 0.00290767/step, 0.348048 hours remaining, 204.128906 MB of memory in use. ENERGY: 69080 747.4008 2059.5317 1992.0150 118.5833 -206558.5823 18035.6869 116.3946 0.0000 34030.3131 -149458.6569 297.1952 -183488.9699 -149361.9341 298.2346 -124.5624 -91.6282 557640.4581 35.0094 35.3670 PRESSURE: 69120 29.7408 -98.2418 5.77494 -109.093 -267.525 140.119 45.6076 73.0183 -315.657 GPRESSURE: 69120 13.7129 -61.1161 -58.4745 -175.199 -161.754 183.192 33.1948 -78.2762 -297.5 PRESSAVG: 69120 53.4272 -23.7033 -91.6361 -30.9524 -111.166 41.0712 -57.8042 -35.8767 -156.8 GPRESSAVG: 69120 47.7936 -21.4609 -93.4489 -19.874 -112.514 47.2383 -67.8002 -32.4446 -149.879 TIMING: 69120 CPU: 209.237, 0.00290473/step Wall: 209.237, 0.00290473/step, 0.347664 hours remaining, 204.128906 MB of memory in use. ENERGY: 69120 716.7079 2042.5749 1972.0074 110.6710 -206245.6836 17749.2662 106.7231 0.0000 34084.3547 -149463.3783 297.6671 -183547.7330 -149362.8429 297.2066 -184.4804 -148.5137 558405.5354 -71.5128 -71.5331 PRESSURE: 69160 73.9029 117.531 16.4797 90.7661 -133.58 19.241 -79.1275 -59.7803 296.898 GPRESSURE: 69160 118.255 148.706 -44.2437 37.5906 -118.424 -0.0557374 -8.51083 -31.2556 338.09 PRESSAVG: 69160 -48.7333 -51.0876 37.4735 -71.3624 61.3872 24.0886 4.58669 -40.1984 -5.98682 GPRESSAVG: 69160 -37.206 -46.5017 32.0694 -84.7403 58.301 23.6448 19.5406 -47.2696 -13.9512 TIMING: 69160 CPU: 209.354, 0.00292276/step Wall: 209.354, 0.00292276/step, 0.349789 hours remaining, 204.128906 MB of memory in use. ENERGY: 69160 732.7170 2025.3606 1991.6706 102.2587 -206704.7351 18220.7659 105.2239 0.0000 34090.7918 -149435.9465 297.7234 -183526.7383 -149343.7443 297.6823 79.0735 112.6403 556681.2629 2.2224 2.3813 PRESSURE: 69200 58.6832 115.259 289.949 106.561 -121.565 121.239 91.945 46.6984 -47.3054 GPRESSURE: 69200 86.126 119.178 167.349 108.743 -106.063 168.121 109.181 16.1339 13.3608 PRESSAVG: 69200 -3.23327 90.1396 67.0011 64.7204 -30.2233 132.113 -77.1414 53.8018 131.958 GPRESSAVG: 69200 -6.62647 94.3578 68.3549 60.03 -34.354 123.289 -89.9005 60.3062 139.825 TIMING: 69200 CPU: 209.471, 0.00292924/step Wall: 209.471, 0.00292924/step, 0.350532 hours remaining, 204.128906 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: 69200 737.5888 1992.5037 2009.6378 114.5019 -206473.0827 17852.0718 106.1585 0.0000 34192.5427 -149468.0775 298.6120 -183660.6202 -149375.2289 297.5411 -36.7290 -2.1921 556763.3799 32.8337 32.9482 PRESSURE: 69240 132.307 36.3955 120.439 17.1737 44.8754 258.199 -58.9114 156.131 232.81 GPRESSURE: 69240 159.116 2.37502 106.337 12.2359 49.8829 267.745 -7.1494 191.015 285.56 PRESSAVG: 69240 10.4468 49.9221 212.55 34.137 -79.1363 59.7793 6.8138 -32.4397 68.2152 GPRESSAVG: 69240 8.92893 49.9645 210.332 39.3205 -71.4738 68.5505 14.1561 -29.9001 62.5409 TIMING: 69240 CPU: 209.587, 0.00291686/step Wall: 209.587, 0.00291686/step, 0.349018 hours remaining, 204.128906 MB of memory in use. ENERGY: 69240 765.7841 2042.5789 1981.8686 117.7731 -206605.5275 18208.7912 118.9006 0.0000 33939.8657 -149429.9653 296.4053 -183369.8310 -149343.5458 298.6913 136.6642 164.8528 556063.1474 -0.1581 -0.0013 PRESSURE: 69280 99.8891 49.5729 105.61 42.9785 -164.408 351.588 -42.9425 310.78 -205.073 GPRESSURE: 69280 114.303 73.8372 82.3543 -25.0853 -128.881 315.956 93.8774 311.394 -164.851 PRESSAVG: 69280 92.1713 -59.1913 140.878 -77.0065 -12.3613 206.92 -18.6956 145.313 -55.4955 GPRESSAVG: 69280 92.9608 -71.4077 140.872 -85.7129 -13.7302 205.448 -16.0486 132.104 -55.7979 TIMING: 69280 CPU: 209.705, 0.0029485/step Wall: 209.705, 0.0029485/step, 0.352772 hours remaining, 204.128906 MB of memory in use. ENERGY: 69280 704.9205 1998.6767 2001.8286 107.6572 -206238.6562 17780.7265 122.6167 0.0000 34010.3478 -149511.8822 297.0208 -183522.2300 -149412.2340 297.2223 -89.8637 -59.8097 556021.2981 8.1048 7.8109 PRESSURE: 69320 -170.966 -127.109 47.1983 -123.909 -82.9898 23.7938 -38.3091 -40.0368 -205.324 GPRESSURE: 69320 -111.463 -120.152 86.4957 -158.826 -59.5363 10.5105 -138.574 22.1983 -191.357 PRESSAVG: 69320 17.6878 -35.7186 173.908 -34.221 22.617 150.048 53.3544 91.1776 -210.747 GPRESSAVG: 69320 16.8935 -37.3751 176.263 -27.2169 25.3367 146.153 46.6477 111.155 -213.373 TIMING: 69320 CPU: 209.821, 0.00288449/step Wall: 209.821, 0.00288449/step, 0.345081 hours remaining, 204.128906 MB of memory in use. ENERGY: 69320 732.1706 2105.7481 1988.5053 115.5168 -206425.9196 17889.9451 122.1331 0.0000 33984.4682 -149487.4324 296.7948 -183471.9007 -149402.9810 296.5477 -153.0933 -120.7856 556513.4129 -56.8140 -57.0476 PRESSURE: 69360 -67.3866 -60.5296 131.853 -88.5162 118.51 105.745 105.897 73.3422 -88.3019 GPRESSURE: 69360 -22.1269 -10.4279 182.581 -181.68 157.103 150.116 110.828 56.4422 -73.9424 PRESSAVG: 69360 -7.47001 -176.1 11.6122 -181.762 -39.3857 76.0046 -54.5049 15.5673 239.81 GPRESSAVG: 69360 -8.29521 -168.204 -0.0372394 -180.105 -45.8811 76.8297 -44.1923 -1.40194 246.689 TIMING: 69360 CPU: 209.937, 0.00290941/step Wall: 209.937, 0.00290941/step, 0.34803 hours remaining, 204.128906 MB of memory in use. ENERGY: 69360 746.7933 2049.7250 1971.1462 113.2249 -206398.0526 17942.6740 130.0204 0.0000 33988.3686 -149456.1002 296.8289 -183444.4688 -149364.3300 297.9160 -12.3930 20.3446 556318.7981 64.3181 64.1708 PRESSURE: 69400 -226.16 98.705 -63.8819 32.0128 25.8545 -131.5 52.6219 -113.83 -123.939 GPRESSURE: 69400 -204.577 59.017 -2.32387 104.12 88.0382 -154.555 3.13206 -152.786 -107.572 PRESSAVG: 69400 -68.6904 59.6991 11.7367 12.1842 118.963 43.9175 66.3199 48.2538 -158.842 GPRESSAVG: 69400 -73.8347 49.2313 22.1599 23.5423 127.331 45.934 59.748 55.5287 -163.025 TIMING: 69400 CPU: 210.053, 0.00289465/step Wall: 210.053, 0.00289465/step, 0.346233 hours remaining, 204.128906 MB of memory in use. ENERGY: 69400 736.0977 2040.8966 2002.4551 115.2805 -206136.0559 17710.8911 113.8878 0.0000 33905.0946 -149511.4525 296.1016 -183416.5471 -149415.9752 296.5238 -108.0815 -74.7036 556859.6195 -36.1898 -36.5094 PRESSURE: 69440 93.5844 138.276 -80.6073 53.8083 -132.774 -27.3419 92.4808 -61.7051 -208.721 GPRESSURE: 69440 90.9297 104.293 -36.3867 134.126 -72.8496 -68.0387 48.5428 -31.4413 -161.322 PRESSAVG: 69440 -25.1636 100.111 -174.926 18.2557 -65.2973 -76.0145 -17.8802 -82.7694 -30.1025 GPRESSAVG: 69440 -20.8481 110.705 -171.519 12.6858 -74.8473 -80.4904 -11.7409 -77.7817 -24.0345 TIMING: 69440 CPU: 210.171, 0.00294435/step Wall: 210.171, 0.00294435/step, 0.352144 hours remaining, 204.128906 MB of memory in use. ENERGY: 69440 789.7127 2047.9901 1986.3698 117.5841 -206375.6934 17815.7025 109.6668 0.0000 34099.5704 -149409.0969 297.8000 -183508.6673 -149311.9084 297.5669 -82.6368 -47.7472 556561.4000 -40.1878 -39.9100 PRESSURE: 69480 -187.39 151.447 -407.388 28.241 -32.7555 79.7069 -136.878 29.2872 -79.347 GPRESSURE: 69480 -76.5112 44.2775 -369.516 36.4844 -38.3526 75.5578 -211.969 12.7023 -70.4234 PRESSAVG: 69480 16.5949 68.2227 -241.419 -32.45 78.8887 115.846 -26.0418 73.0518 8.67078 GPRESSAVG: 69480 22.1273 60.9236 -235.662 -30.2125 75.946 106.515 -42.6962 71.5428 5.58774 TIMING: 69480 CPU: 210.288, 0.0029228/step Wall: 210.288, 0.0029228/step, 0.349535 hours remaining, 204.128906 MB of memory in use. ENERGY: 69480 762.2347 2007.0945 1994.1885 112.2628 -206202.0263 17667.3065 115.1842 0.0000 34081.5415 -149462.2135 297.6426 -183543.7550 -149371.0977 297.2874 -99.8309 -61.7624 556565.5272 34.7181 34.5537 PRESSURE: 69520 -371.929 256.037 -151.276 112.164 -294.063 45.7174 77.5941 -40.7092 -139.779 GPRESSURE: 69520 -285.859 205.255 -95.8729 125.877 -282.507 -26.0729 37.5822 23.9752 -123.455 PRESSAVG: 69520 55.3646 213.509 -273.703 84.6458 -49.2682 85.8327 -8.83538 12.4445 70.9489 GPRESSAVG: 69520 55.1243 220.579 -273.449 82.6032 -48.5417 91.5841 -2.72502 13.8684 71.4707 TIMING: 69520 CPU: 210.403, 0.00288862/step Wall: 210.403, 0.00288862/step, 0.345415 hours remaining, 204.128906 MB of memory in use. ENERGY: 69520 761.0571 2070.5556 1977.4933 112.0588 -205752.2258 17151.9810 119.8391 0.0000 34110.7725 -149448.4684 297.8979 -183559.2409 -149358.5122 298.3056 -268.5905 -230.6071 556110.5483 25.6818 26.0178 PRESSURE: 69560 -86.728 177.975 -236.941 40.7903 9.34163 189.015 -70.7681 115.187 -184.879 GPRESSURE: 69560 -65.9743 200.109 -237.862 -6.18542 13.5771 253.78 -76.1041 74.5361 -107.323 PRESSAVG: 69560 -99.8227 290.278 -185.882 142.406 -89.9777 41.3659 9.81547 -28.1772 49.1826 GPRESSAVG: 69560 -104.851 289.588 -198.989 141.494 -86.8237 53.4541 15.0124 -35.6858 50.7865 TIMING: 69560 CPU: 210.518, 0.00287936/step Wall: 210.518, 0.00287936/step, 0.344276 hours remaining, 204.128906 MB of memory in use. ENERGY: 69560 720.6151 2039.9820 2005.0968 115.9056 -206161.0966 17664.8540 118.2616 0.0000 34113.4532 -149382.9282 297.9213 -183496.3814 -149285.5515 297.6712 -87.4217 -53.2399 555946.7785 -46.8726 -46.9626 PRESSURE: 69600 213.985 -70.83 -307.105 -110.418 -154.186 -46.5379 -181.075 -105.332 353.313 GPRESSURE: 69600 223.637 -36.5222 -262.309 -161.143 -150.533 44.5078 -238.016 -57.2412 422.501 PRESSAVG: 69600 30.1121 134.293 -164.82 42.5489 -149.066 136.47 -6.07855 64.4816 261.073 GPRESSAVG: 69600 30.8541 119.527 -166.768 48.5671 -148.963 136.652 -6.71844 70.4033 258.846 TIMING: 69600 CPU: 210.635, 0.00291324/step Wall: 210.635, 0.00291324/step, 0.348294 hours remaining, 204.128906 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: 69600 722.2127 2074.4653 1998.6932 100.6093 -206727.9152 18103.7464 116.2338 0.0000 34197.5185 -149414.4361 298.6554 -183611.9546 -149323.8431 297.6923 137.7040 165.2019 555074.9450 47.3730 46.9122 PRESSURE: 69640 -388.85 93.418 25.1427 111.316 -192.512 138.209 -22.3818 82.7019 108.23 GPRESSURE: 69640 -336.748 60.0538 -10.6201 206.032 -167.181 3.51844 -26.5597 29.0379 121.666 PRESSAVG: 69640 -6.56343 75.1739 -90.0609 68.8862 -228.479 80.6677 -51.4975 17.9856 217.038 GPRESSAVG: 69640 -8.69692 92.0351 -84.1752 60.5626 -229.039 71.6358 -53.2794 16.4099 219.974 TIMING: 69640 CPU: 210.75, 0.00288944/step Wall: 210.75, 0.00288944/step, 0.345417 hours remaining, 204.128906 MB of memory in use. ENERGY: 69640 728.0770 2039.2951 1993.8552 105.6989 -205994.5977 17630.9567 113.8791 0.0000 33980.7698 -149402.0660 296.7625 -183382.8358 -149318.3743 297.8294 -157.7106 -127.4211 556201.0938 -6.0014 -5.9205 PRESSURE: 69680 -134.672 12.1115 70.8696 114.532 -414.799 184.183 7.44502 243.587 27.7677 GPRESSURE: 69680 -113.835 -91.4786 115.154 175.17 -376.899 215.608 -44.4946 205.782 70.0455 PRESSAVG: 69680 77.9676 2.34788 44.4976 61.0747 -142.97 75.3909 -19.0924 78.2153 98.8597 GPRESSAVG: 69680 77.4329 -3.83794 43.734 70.6898 -144.462 74.5844 -21.2847 78.4435 98.1133 TIMING: 69680 CPU: 210.866, 0.00289505/step Wall: 210.866, 0.00289504/step, 0.346054 hours remaining, 204.128906 MB of memory in use. ENERGY: 69680 752.1065 2084.4311 1969.8207 108.0295 -206389.0190 17728.3846 119.3205 0.0000 34183.0283 -149443.8978 298.5289 -183626.9261 -149337.4951 298.3718 -173.9010 -140.2296 556494.3188 11.2859 10.3613 PRESSURE: 69720 -27.9316 -170.566 80.6593 -44.2927 -224.049 -190.85 51.8128 -88.3359 -274.313 GPRESSURE: 69720 24.928 -219.562 97.9629 3.98668 -209.116 -194.364 35.9787 -61.3058 -242.247 PRESSAVG: 69720 51.5363 -84.0588 36.5527 26.3694 -52.8421 -34.1908 -9.50068 48.1552 -49.2169 GPRESSAVG: 69720 50.3882 -75.457 42.1146 24.4333 -52.5642 -39.9161 -8.50719 48.4689 -48.2645 TIMING: 69720 CPU: 210.984, 0.00294834/step Wall: 210.984, 0.00294834/step, 0.352392 hours remaining, 204.128906 MB of memory in use. ENERGY: 69720 751.8379 2006.2200 1976.3091 116.1361 -205813.8232 17510.3757 117.5357 0.0000 33906.7652 -149428.6437 296.1162 -183335.4088 -149334.0862 298.2030 -175.4312 -142.1451 557663.2370 -16.8409 -16.8135 PRESSURE: 69760 277.572 -76.6345 -8.71635 68.183 -15.6679 21.5516 -15.7573 110.536 134.423 GPRESSURE: 69760 308.177 -86.487 72.7378 93.0312 -26.4253 -21.5249 -58.4509 89.1493 206.216 PRESSAVG: 69760 104.462 -111.741 44.4684 41.2496 -83.8917 -89.9654 36.0117 28.5832 -137.992 GPRESSAVG: 69760 107.356 -115.722 41.0471 31.7058 -85.0357 -90.112 36.8609 31.061 -140.847 TIMING: 69760 CPU: 211.101, 0.00291174/step Wall: 211.101, 0.00291174/step, 0.347986 hours remaining, 204.128906 MB of memory in use. ENERGY: 69760 732.8228 2055.5976 1994.3354 118.0453 -206271.1740 18031.1199 121.9969 0.0000 33775.4425 -149441.8136 294.9693 -183217.2561 -149353.2163 297.5830 132.1091 162.6558 556557.7114 -39.1408 -39.5086 PRESSURE: 69800 167.37 39.1085 -141.299 120.718 174.334 -145.08 -175.296 -207.878 -122.886 GPRESSURE: 69800 187.713 24.514 -171.887 82.3837 202.286 -89.6383 -154.555 -201.731 -73.7416 PRESSAVG: 69800 117.45 -126.941 -39.5632 -16.0405 -75.9584 25.276 -52.9174 42.3289 103.588 GPRESSAVG: 69800 116.885 -137.778 -39.3724 -10.0698 -73.2726 30.2251 -53.2883 46.9124 101.418 TIMING: 69800 CPU: 211.217, 0.002904/step Wall: 211.217, 0.002904/step, 0.347028 hours remaining, 204.128906 MB of memory in use. ENERGY: 69800 736.6630 1965.4893 1997.4014 108.7530 -206046.8594 17680.9292 107.5708 0.0000 33898.3009 -149551.7520 296.0423 -183450.0528 -149460.6177 296.5388 72.9393 105.4193 556578.8163 48.3597 48.3436 PRESSURE: 69840 -81.9717 -27.9801 -28.2811 16.2023 -113.205 -211.752 24.252 -310.323 -204.729 GPRESSURE: 69840 -83.9034 -27.5432 -7.50882 26.6727 -14.1093 -246.181 -0.184579 -271.223 -200.753 PRESSAVG: 69840 32.4509 22.7764 -12.8212 82.4851 -31.3989 -96.5178 -11.5162 -200.272 131.25 GPRESSAVG: 69840 30.2818 31.5988 -11.5492 78.9942 -34.653 -86.9222 -5.93491 -215.052 136.535 TIMING: 69840 CPU: 211.333, 0.00290123/step Wall: 211.333, 0.00290124/step, 0.346665 hours remaining, 204.128906 MB of memory in use. ENERGY: 69840 729.3740 2061.0201 1978.8841 106.6635 -206222.6097 17627.8572 110.8108 0.0000 34079.0646 -149528.9353 297.6209 -183607.9999 -149434.4969 296.8918 -133.3019 -99.5886 556752.1278 44.1008 44.0545 PRESSURE: 69880 -225.007 -130.629 36.5876 -157.435 -127.364 -19.5899 181.188 -84.0991 -241.635 GPRESSURE: 69880 -178.757 -107.61 17.4551 -185.22 -138.19 -48.2843 170.312 -97.0585 -181.536 PRESSAVG: 69880 -11.639 -14.0496 -28.9785 0.69013 61.7357 -55.3531 90.2529 -126.796 -169.242 GPRESSAVG: 69880 -13.0718 -13.1821 -25.0987 3.62359 63.4357 -60.185 90.6678 -121.669 -168.98 TIMING: 69880 CPU: 211.448, 0.00288741/step Wall: 211.448, 0.00288741/step, 0.344982 hours remaining, 204.128906 MB of memory in use. ENERGY: 69880 697.6834 2022.6617 1995.6244 122.2116 -206128.2621 17466.4540 117.9634 0.0000 34173.6725 -149531.9912 298.4472 -183705.6637 -149425.3975 297.1887 -198.0019 -166.1610 557123.9266 -39.7151 -39.5387 PRESSURE: 69920 60.0545 -14.9469 -216.393 -70.851 -309.45 4.53845 -78.6668 -32.872 12.3747 GPRESSURE: 69920 59.6204 -58.4535 -275.075 -126.435 -237.163 -61.7856 4.90516 -5.84204 42.159 PRESSAVG: 69920 -20.1641 -27.0782 -0.843869 -83.2002 -96.8288 69.7138 134.206 3.9283 33.515 GPRESSAVG: 69920 -13.874 -23.3557 -1.07572 -88.9303 -97.3891 70.1232 122.788 7.51189 28.3053 TIMING: 69920 CPU: 211.566, 0.00293516/step Wall: 211.566, 0.00293516/step, 0.350654 hours remaining, 204.128906 MB of memory in use. ENERGY: 69920 746.1852 2025.5914 2000.3059 109.4949 -206602.2066 17751.0060 117.6753 0.0000 34254.7288 -149597.2190 299.1551 -183851.9478 -149500.0051 298.2155 -79.0069 -45.1278 556448.2691 -27.8260 -27.6526 PRESSURE: 69960 -183.218 229.54 -36.2661 149.933 -83.4255 -186.36 45.3288 -145.666 34.5426 GPRESSURE: 69960 -149.723 225.446 -37.0717 79.0071 -42.2635 -164.764 105.361 -108.36 52.1807 PRESSAVG: 69960 -27.6154 94.3789 -64.3516 26.4189 -113.021 -66.3472 49.7702 -44.1014 182.94 GPRESSAVG: 69960 -35.591 96.9323 -72.8756 25.475 -112.13 -61.4936 60.9056 -54.8797 189.099 TIMING: 69960 CPU: 211.681, 0.00288344/step Wall: 211.681, 0.00288343/step, 0.344442 hours remaining, 204.128906 MB of memory in use. ENERGY: 69960 720.0960 2034.8976 1973.5221 111.9671 -206178.1109 17649.8315 120.8047 0.0000 33983.2973 -149583.6946 296.7846 -183566.9920 -149488.5266 297.8544 -77.3671 -46.6020 556579.1655 14.1012 13.7927 PRESSURE: 70000 84.8408 187.496 9.15626 93.9739 133.474 -84.2766 56.021 -41.6549 -87.9415 GPRESSURE: 70000 166.793 144.986 -25.9846 25.9415 191.71 -107.147 59.4669 31.7666 -123.735 PRESSAVG: 70000 -62.3521 81.3308 -73.64 -15.2696 16.7368 15.4281 -7.68878 43.2556 19.0948 GPRESSAVG: 70000 -54.8121 75.262 -77.127 -19.0099 14.2805 1.90218 -4.62329 57.7731 14.5557 TIMING: 70000 CPU: 211.799, 0.00294677/step Wall: 211.799, 0.00294677/step, 0.351976 hours remaining, 204.128906 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: 70000 723.7429 2015.2960 1968.3353 113.9241 -206714.0709 18049.5810 127.5607 0.0000 34138.0995 -149577.5314 298.1365 -183715.6309 -149489.4305 296.5958 43.4578 78.2560 556728.2610 -8.8401 -8.6586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE Equilibration.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 -255.713 45.9009 125.054 19.1408 -218.884 -116.622 93.0431 -119.53 -204.68 GPRESSURE: 70040 -246.669 131.403 155.883 9.46775 -178.911 -176.316 156.811 -58.0864 -160.86 PRESSAVG: 70040 -80.438 100.867 34.4568 55.0747 34.7126 -102.135 38.548 -76.4947 -67.1733 GPRESSAVG: 70040 -87.5965 96.8695 34.3368 69.9127 37.3236 -107.669 39.1206 -83.2178 -64.4419 TIMING: 70040 CPU: 212.237, 0.0109534/step Wall: 212.237, 0.0109534/step, 1.3082 hours remaining, 204.128906 MB of memory in use. ENERGY: 70040 731.6081 2017.7316 1969.4034 123.4955 -206210.6419 17562.0941 123.1197 0.0000 34111.7006 -149571.4888 297.9060 -183683.1894 -149461.3822 298.0150 -226.4259 -195.4800 557240.3622 -37.6329 -38.2382 PRESSURE: 70080 155.506 -29.5992 11.0954 -25.4158 114.201 -34.0595 -68.8786 -2.82104 389.516 GPRESSURE: 70080 210.794 -37.5328 -15.9123 -26.2239 184.023 -20.1753 -13.4707 -31.5635 375.355 PRESSAVG: 70080 32.9517 66.2939 -12.2787 45.2532 -33.1739 3.86164 -73.394 26.4828 -100.716 GPRESSAVG: 70080 36.8543 66.2038 -10.033 36.6885 -32.4268 11.881 -77.4675 31.6918 -104.642 TIMING: 70080 CPU: 212.354, 0.00292021/step Wall: 212.354, 0.00292021/step, 0.348738 hours remaining, 204.128906 MB of memory in use. ENERGY: 70080 703.9947 2003.9318 2005.3953 109.3330 -206753.3507 18132.1188 116.8823 0.0000 34146.5186 -149535.1762 298.2100 -183681.6949 -149443.2552 298.1436 219.7412 256.7239 555703.8189 -33.6461 -33.4048 PRESSURE: 70120 17.6667 99.0357 91.6164 134.847 23.2512 -56.0041 -67.6781 -42.7895 38.0857 GPRESSURE: 70120 45.4553 93.5786 67.0308 143.771 60.5745 -52.6223 -67.6475 18.4125 66.1583 PRESSAVG: 70120 20.1866 -28.1634 114.031 -2.82737 0.195523 -26.6562 3.57738 -12.3867 83.7789 GPRESSAVG: 70120 21.3553 -15.3611 107.674 -4.97079 -2.44614 -28.8239 5.371 -10.7854 84.2096 TIMING: 70120 CPU: 212.471, 0.00291773/step Wall: 212.471, 0.00291773/step, 0.348409 hours remaining, 204.128906 MB of memory in use. ENERGY: 70120 736.8233 2028.8085 1982.5351 110.9750 -206633.0097 18067.5283 116.6134 0.0000 34041.8059 -149547.9200 297.2956 -183589.7259 -149453.4596 297.7414 26.3345 57.3960 556382.9377 34.7204 34.3729 PRESSURE: 70160 163.134 -51.8146 27.1444 8.33154 126.344 -18.7313 -65.7122 -43.5037 39.4759 GPRESSURE: 70160 225.409 -157.43 115.001 87.3602 158.881 45.8158 -114.244 25.4315 41.6102 PRESSAVG: 70160 -25.6585 34.4298 125.049 83.6498 141.57 -10.9279 -10.4814 -3.5494 -41.7084 GPRESSAVG: 70160 -23.8821 28.2961 128.008 89.9493 142.497 -4.78783 -22.9191 -12.0387 -43.1871 TIMING: 70160 CPU: 212.589, 0.00295814/step Wall: 212.589, 0.00295814/step, 0.353202 hours remaining, 204.128906 MB of memory in use. ENERGY: 70160 746.1940 1984.8675 2033.3222 109.5674 -206733.4000 18063.3367 118.8753 0.0000 34137.3464 -149539.8905 298.1299 -183677.2369 -149451.7775 298.3411 109.6512 141.9668 555608.3149 24.7345 25.1427 PRESSURE: 70200 64.0055 41.0417 65.9334 80.2905 -174.052 257.26 81.1768 214.73 -161.023 GPRESSURE: 70200 62.5564 37.0205 70.1846 117.596 -130.011 239.29 78.3904 258.404 -99.4947 PRESSAVG: 70200 60.3641 9.52449 76.8551 67.1528 128.903 125.471 28.8952 80.5652 -93.9375 GPRESSAVG: 70200 56.4203 -0.345767 87.9498 72.5536 128.788 123.242 25.9623 77.4103 -89.4433 TIMING: 70200 CPU: 212.705, 0.00291077/step Wall: 212.705, 0.00291077/step, 0.347513 hours remaining, 204.128906 MB of memory in use. ENERGY: 70200 738.8491 2031.1033 1995.3375 110.0435 -206530.6635 17771.2836 121.8302 0.0000 34180.8002 -149581.4161 298.5094 -183762.2163 -149485.8241 297.7590 -90.3565 -55.6497 555513.4003 31.7764 31.9218 PRESSURE: 70240 -133.609 24.5865 5.43117 8.44724 -198.77 212.474 132.194 119.573 -162.662 GPRESSURE: 70240 -103.347 91.6583 63.4823 6.47323 -132.298 164.807 126.323 163.973 -146.683 PRESSAVG: 70240 34.1037 32.2776 -4.08002 39.5514 -114.034 159.203 85.7803 90.4704 -110.44 GPRESSAVG: 70240 30.8511 48.2903 -10.3362 27.4926 -113.345 155.585 101.465 97.2729 -107.314 TIMING: 70240 CPU: 212.822, 0.00290489/step Wall: 212.822, 0.00290489/step, 0.346779 hours remaining, 204.128906 MB of memory in use. ENERGY: 70240 724.4287 2121.9130 1986.8202 114.9803 -206374.1418 17745.7415 128.6840 0.0000 33980.4888 -149571.0851 296.7601 -183551.5739 -149481.3913 297.8155 -165.0137 -127.4426 555831.3827 -63.4566 -63.2691 PRESSURE: 70280 110.43 77.2838 -64.3109 61.6374 48.8253 59.3321 19.0261 -16.9868 256.727 GPRESSURE: 70280 118.312 59.2093 -114.288 17.6539 61.7618 10.4462 28.8769 66.6471 340.272 PRESSAVG: 70280 30.0903 55.6676 -76.0326 35.0734 76.9829 -74.1578 38.7926 -148.826 27.6497 GPRESSAVG: 70280 31.2496 49.8493 -80.6315 36.6668 77.957 -70.4574 42.2745 -150.117 25.4003 TIMING: 70280 CPU: 212.939, 0.00292921/step Wall: 212.939, 0.00292921/step, 0.349649 hours remaining, 204.128906 MB of memory in use. ENERGY: 70280 712.6636 2033.8478 1999.5278 122.7709 -206821.0679 18130.1454 116.2782 0.0000 34148.6983 -149557.1358 298.2291 -183705.8341 -149455.3781 298.4397 138.6609 173.4488 555014.2235 44.9076 44.8690 PRESSURE: 70320 -23.1929 23.0799 58.8008 -47.6572 -166.642 -104.955 29.5077 -208.787 -107.587 GPRESSURE: 70320 41.6276 92.5253 72.438 -15.9844 -154.877 -170.017 29.0172 -99.5777 -79.2526 PRESSAVG: 70320 111.735 -7.76623 -38.2261 -58.302 -133.161 25.428 -11.9146 -77.1064 8.74455 GPRESSAVG: 70320 115.133 2.65596 -22.8577 -63.5678 -130.627 25.862 -32.724 -79.7581 4.39879 TIMING: 70320 CPU: 213.055, 0.00290584/step Wall: 213.055, 0.00290584/step, 0.346828 hours remaining, 204.128906 MB of memory in use. ENERGY: 70320 713.8404 2045.6537 1969.5091 123.1480 -206267.5746 17756.9169 123.0610 0.0000 33970.8914 -149564.5542 296.6762 -183535.4455 -149470.9654 297.7783 -99.1407 -64.1672 556046.1991 -4.2272 -3.6984 PRESSURE: 70360 175.071 105.147 30.2464 54.0917 -73.701 -21.5298 -45.1257 -150.49 72.2127 GPRESSURE: 70360 213.825 154.466 37.6087 1.68785 -25.8716 17.8751 11.0147 -90.7412 88.2809 PRESSAVG: 70360 -32.5721 165.211 97.0237 93.778 11.3063 18.2546 36.5289 -83.6562 106.484 GPRESSAVG: 70360 -32.7457 145.444 86.9904 107.245 8.28978 18.3932 49.0819 -86.6403 109.223 TIMING: 70360 CPU: 213.171, 0.00289769/step Wall: 213.171, 0.00289769/step, 0.345823 hours remaining, 204.128906 MB of memory in use. ENERGY: 70360 741.9340 1934.3178 1998.1199 117.8265 -206568.4005 18024.7847 115.2526 0.0000 34088.3241 -149547.8409 297.7018 -183636.1650 -149446.4558 297.9559 57.8609 92.0781 556061.5825 28.4059 28.2558 PRESSURE: 70400 -179.904 -57.2763 143.339 -79.8851 -158.952 -110.275 98.009 -240.636 -110.776 GPRESSURE: 70400 -135.477 -41.1661 93.3898 -36.8699 -67.0064 -163.316 98.4013 -157.897 -150.588 PRESSAVG: 70400 40.7725 -23.8974 0.412646 -47.0024 32.1592 -8.10919 -71.8689 -145.028 -139.086 GPRESSAVG: 70400 37.1303 -17.1772 -2.34623 -53.8103 38.0691 -8.07802 -73.1042 -141.073 -141.498 TIMING: 70400 CPU: 213.288, 0.00291904/step Wall: 213.288, 0.00291904/step, 0.348338 hours remaining, 204.128906 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: 70400 760.1098 1995.2744 1965.9896 108.4866 -206506.2236 17786.3896 125.7122 0.0000 34176.4480 -149587.8134 298.4714 -183764.2613 -149487.4892 297.1239 -149.8774 -117.6903 556650.3476 -22.0513 -22.0994 PRESSURE: 70440 -137.191 166.376 -222.974 136.492 106.368 160.066 -204.476 6.04655 -70.2833 GPRESSURE: 70440 -139.577 229.931 -254.407 104.659 115.365 201.989 -103.711 -36.394 25.0327 PRESSAVG: 70440 -105.959 53.0176 3.28182 24.3069 58.0927 123.173 8.97518 -7.16909 -46.1762 GPRESSAVG: 70440 -107.974 47.2116 10.9458 31.7328 52.866 120.526 9.48732 0.0682515 -37.8385 TIMING: 70440 CPU: 213.403, 0.0028926/step Wall: 213.403, 0.0028926/step, 0.345151 hours remaining, 204.128906 MB of memory in use. ENERGY: 70440 747.1793 2023.2225 1995.3869 115.7197 -206685.1956 17888.8218 122.0001 0.0000 34113.7441 -149679.1212 297.9238 -183792.8653 -149585.2769 296.6036 -33.7018 0.2736 555975.4778 -31.3474 -30.9822 PRESSURE: 70480 -229.099 -46.0734 -99.2349 -18.9237 44.9238 55.5624 -44.1863 -88.3565 -193.635 GPRESSURE: 70480 -156.089 -64.1055 -213.835 42.039 69.0726 90.9663 -30.2578 -82.0341 -194.74 PRESSAVG: 70480 -22.5151 47.3569 -112.23 42.3978 -62.1102 197.846 -95.1013 39.181 134.231 GPRESSAVG: 70480 -18.1089 49.6655 -112.704 39.056 -59.9954 193.314 -101.485 34.6773 127.586 TIMING: 70480 CPU: 213.519, 0.00289325/step Wall: 213.519, 0.00289325/step, 0.345197 hours remaining, 204.343750 MB of memory in use. ENERGY: 70480 755.2724 2085.5601 1989.9466 116.7492 -206468.4193 17834.4344 109.4047 0.0000 33863.3670 -149713.6848 295.7372 -183577.0518 -149625.8807 296.5623 -125.9367 -93.9188 556285.4899 16.5351 16.4939 PRESSURE: 70520 -259.332 -186.073 -188.356 -113.387 -41.7221 62.6655 -64.1827 -50.7396 141.965 GPRESSURE: 70520 -212.705 -237.594 -269.507 -40.9489 -20.6403 82.7922 27.5276 -42.0644 168.916 PRESSAVG: 70520 -32.6081 -68.53 -157.867 -7.32225 0.103114 -27.8302 -57.0617 -153.375 24.5623 GPRESSAVG: 70520 -28.3636 -71.3122 -163.296 -22.3149 -0.311666 -22.8152 -45.1042 -151.424 21.2747 TIMING: 70520 CPU: 213.634, 0.00287388/step Wall: 213.634, 0.00287387/step, 0.342853 hours remaining, 204.343750 MB of memory in use. ENERGY: 70520 739.7014 2050.4234 1965.5145 109.2728 -206583.4284 17847.9447 115.0046 0.0000 34027.6913 -149727.8757 297.1723 -183755.5670 -149630.5958 296.7878 -53.0298 -21.4766 556458.2705 -2.6476 -2.4668 PRESSURE: 70560 -85.7086 5.59419 78.1309 75.8062 -198.049 35.1236 185.772 -124.988 226.873 GPRESSURE: 70560 -78.3879 6.32974 67.2215 47.5484 -152.317 57.2091 151.707 -129.02 268.481 PRESSAVG: 70560 -44.6471 -96.0059 -22.2244 -14.6171 -127.376 141.106 105.258 8.90832 217.297 GPRESSAVG: 70560 -54.4631 -90.228 -19.4674 -7.24771 -126.41 134.333 98.0324 7.72554 224.383 TIMING: 70560 CPU: 213.749, 0.00288426/step Wall: 213.749, 0.00288426/step, 0.34406 hours remaining, 204.343750 MB of memory in use. ENERGY: 70560 745.5602 2010.8253 1991.3560 112.9597 -206500.5878 17837.8036 113.3499 0.0000 33952.2049 -149736.5281 296.5131 -183688.7331 -149640.6623 296.7005 -18.9615 12.5921 555614.6868 15.0912 14.5032 PRESSURE: 70600 120.213 106.659 -118.058 188.695 22.1339 105.867 -16.513 -23.0715 228.798 GPRESSURE: 70600 148.01 184.091 -72.0194 158.542 42.3132 140.571 -22.0151 -56.2699 282.264 PRESSAVG: 70600 -63.7833 13.6292 -24.6813 84.0208 20.7415 99.652 76.509 -58.0379 -24.6548 GPRESSAVG: 70600 -55.7473 27.7618 -18.2461 78.7304 17.1723 107.263 87.2174 -60.9953 -28.0366 TIMING: 70600 CPU: 213.865, 0.00290031/step Wall: 213.865, 0.00290031/step, 0.345942 hours remaining, 204.343750 MB of memory in use. ENERGY: 70600 724.8241 2069.1024 1987.5175 113.5624 -206845.3476 18054.0421 121.4767 0.0000 34142.5420 -149632.2803 298.1753 -183774.8224 -149537.5204 296.3724 123.7150 157.5291 554580.8763 -22.5655 -22.2038 PRESSURE: 70640 202.584 -41.6187 15.5935 25.6782 -24.6515 -38.1224 73.7491 -125.935 192.317 GPRESSURE: 70640 166.661 -39.8461 58.9895 -34.245 54.5399 -12.5353 74.6091 -144.246 246.497 PRESSAVG: 70640 44.1611 43.8061 -24.9237 128.79 -150.361 57.4319 67.597 -64.8242 149.612 GPRESSAVG: 70640 34.4914 29.0435 -34.1161 143.767 -145.864 51.5464 60.062 -56.451 153.624 TIMING: 70640 CPU: 213.981, 0.00289243/step Wall: 213.981, 0.00289243/step, 0.34497 hours remaining, 204.343750 MB of memory in use. ENERGY: 70640 742.3964 2108.3716 1961.5802 122.0147 -206680.8498 17988.6364 112.6019 0.0000 34116.0368 -149529.2118 297.9438 -183645.2486 -149437.0259 297.2036 123.4165 155.8993 554993.0055 14.4708 14.0837 PRESSURE: 70680 -106.691 19.2006 106.154 25.2038 36.8227 56.927 -44.3159 -72.362 193.346 GPRESSURE: 70680 -108.812 15.4545 177.184 89.4832 30.7517 38.63 -61.9724 -56.8712 301.412 PRESSAVG: 70680 -84.5265 -72.7078 65.4957 -35.9425 44.0205 13.5152 4.40985 -87.8035 122.117 GPRESSAVG: 70680 -78.1552 -66.9253 69.8991 -44.3297 39.1864 16.6313 -11.9232 -87.2502 121.352 TIMING: 70680 CPU: 214.097, 0.00290186/step Wall: 214.097, 0.00290186/step, 0.346063 hours remaining, 204.343750 MB of memory in use. ENERGY: 70680 781.1105 2017.6435 1969.6692 117.7773 -206704.1015 18024.8690 116.8450 0.0000 34117.3418 -149558.8452 297.9552 -183676.1870 -149452.0799 296.9987 41.1591 74.4507 555488.6143 27.2037 27.4611 PRESSURE: 70720 -183.462 62.8706 -14.1879 45.4314 -27.8064 8.21812 -141.167 -146.902 -116.003 GPRESSURE: 70720 -153.638 78.3121 -10.2489 113.576 8.15043 -44.9105 -134.022 2.68991 -90.026 PRESSAVG: 70720 -172.383 15.1946 98.7694 -2.81995 56.2541 87.1174 -53.6081 -51.2944 71.6854 GPRESSAVG: 70720 -171.301 9.98537 105.794 -1.10303 58.8299 91.6082 -46.5604 -58.5407 69.6941 TIMING: 70720 CPU: 214.214, 0.00291323/step Wall: 214.214, 0.00291323/step, 0.347386 hours remaining, 204.343750 MB of memory in use. ENERGY: 70720 767.2453 2002.3168 1981.2233 125.7780 -206923.6613 18009.8077 111.6392 0.0000 34371.1828 -149554.4683 300.1721 -183925.6511 -149452.6831 298.5056 -109.0905 -78.5046 556128.7291 -14.8143 -14.2591 PRESSURE: 70760 -147.356 83.8448 64.6784 110.283 176.213 188.375 22.1314 86.0703 -237.907 GPRESSURE: 70760 -132.719 -48.3232 116.492 44.629 193.45 82.4851 -65.9743 102.779 -188.873 PRESSAVG: 70760 -71.5321 -21.6995 39.0265 -18.6374 -62.2395 146.176 -33.7949 10.7312 45.1963 GPRESSAVG: 70760 -70.7845 -16.143 31.5759 -25.5047 -65.9443 136.913 -23.5839 16.2932 48.5018 TIMING: 70760 CPU: 214.331, 0.00293056/step Wall: 214.331, 0.00293056/step, 0.34942 hours remaining, 204.343750 MB of memory in use. ENERGY: 70760 748.0530 2051.7226 1975.8436 122.4457 -206600.2339 17836.8050 115.7592 0.0000 34230.3724 -149519.2325 298.9424 -183749.6049 -149419.4400 298.5341 -69.6836 -42.7137 556747.6086 -29.5251 -29.4090 PRESSURE: 70800 77.1859 9.97796 -33.3338 47.7091 51.8644 47.582 -60.3103 -26.4817 -226.124 GPRESSURE: 70800 49.2531 78.6228 19.8565 25.9002 75.6078 -1.87488 -59.2824 59.3128 -115.412 PRESSAVG: 70800 36.7681 -123.522 69.3329 -85.0191 90.5091 153.785 25.912 67.1322 -93.4358 GPRESSAVG: 70800 35.2117 -129.931 69.936 -74.2607 97.5695 160.556 29.5633 56.195 -98.6154 TIMING: 70800 CPU: 214.447, 0.002905/step Wall: 214.447, 0.00290501/step, 0.346341 hours remaining, 204.343750 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: 70800 700.2313 2019.7113 1985.2710 118.9086 -206403.6471 17754.4558 110.3095 0.0000 34225.6268 -149489.1328 298.9009 -183714.7595 -149395.8027 298.3057 -32.3580 3.1496 555614.9587 11.2805 11.3886 PRESSURE: 70840 198.224 -39.116 -33.3169 -24.0712 75.4381 135.535 -8.43544 182.368 -55.5384 GPRESSURE: 70840 266.955 -83.3569 -102.735 -44.2122 57.1472 146.773 18.3124 94.6926 -23.8345 PRESSAVG: 70840 72.2355 -47.5282 -23.9664 -18.507 44.1273 32.4748 -11.4368 22.7882 -149.113 GPRESSAVG: 70840 72.9715 -49.7304 -27.1893 -19.105 38.8615 34.1966 -23.5504 29.2759 -146.22 TIMING: 70840 CPU: 214.562, 0.00287483/step Wall: 214.562, 0.00287483/step, 0.342712 hours remaining, 204.343750 MB of memory in use. ENERGY: 70840 697.4380 2066.7532 1982.7258 107.8474 -206348.8697 17946.2392 108.9310 0.0000 33997.1825 -149441.7526 296.9059 -183438.9351 -149347.6556 297.9736 72.7078 100.0893 555805.7748 -10.9168 -11.4623 PRESSURE: 70880 88.4973 175.592 158.415 161.887 -61.6818 -59.8323 135.937 32.3914 27.6012 GPRESSURE: 70880 73.7348 211.915 149.407 171.471 -12.8513 -68.0009 166.607 68.5078 114.917 PRESSAVG: 70880 53.4178 -1.77242 -15.2775 -12.2139 78.0607 -59.0767 -16.3934 19.2277 26.852 GPRESSAVG: 70880 58.1593 0.638924 -19.211 -7.50681 78.1559 -55.8424 -6.62285 20.5977 25.0836 TIMING: 70880 CPU: 214.678, 0.0028965/step Wall: 214.678, 0.0028965/step, 0.345263 hours remaining, 204.343750 MB of memory in use. ENERGY: 70880 741.3197 2034.2999 1959.3407 119.5207 -206322.8657 17807.8300 116.1883 0.0000 34069.2144 -149475.1521 297.5349 -183544.3665 -149383.7037 297.8826 18.1389 58.6000 555010.0186 52.7768 53.7996 PRESSURE: 70920 -114.071 149.067 75.7733 106.515 -96.6502 -120.851 71.4811 -69.3965 1.6029 GPRESSURE: 70920 -99.2391 73.124 52.6036 153.805 -64.4065 -106.981 117.656 83.5764 47.5617 PRESSAVG: 70920 -21.555 10.3915 89.229 -7.65422 -49.7672 -69.9146 83.5725 7.35454 60.4273 GPRESSAVG: 70920 -23.5256 10.0534 94.8299 -10.1409 -50.8169 -79.1073 78.9875 9.3725 63.1396 TIMING: 70920 CPU: 214.794, 0.00289827/step Wall: 214.794, 0.00289827/step, 0.345442 hours remaining, 204.343750 MB of memory in use. ENERGY: 70920 701.1278 2019.4469 1979.0209 119.6221 -206130.3156 17731.0111 118.0546 0.0000 34024.0890 -149437.9432 297.1408 -183462.0323 -149342.4996 297.4154 -69.7062 -38.6946 555066.6171 -3.6317 -3.7343 PRESSURE: 70960 -32.3887 236.902 -100.016 164.314 8.24866 119.422 -137.064 26.3779 -69.0178 GPRESSURE: 70960 -5.68084 281.526 -64.581 79.8139 74.1161 135.697 -178.126 48.0092 -51.9865 PRESSAVG: 70960 101.116 143.611 -52.6754 91.9567 -57.0904 38.926 -80.133 21.074 121.209 GPRESSAVG: 70960 97.6703 132.176 -49.984 91.6286 -51.8784 46.1069 -78.8451 14.7134 119.198 TIMING: 70960 CPU: 214.911, 0.00292285/step Wall: 214.911, 0.00292285/step, 0.348339 hours remaining, 204.343750 MB of memory in use. ENERGY: 70960 721.6043 1989.6215 1974.4188 119.4246 -206250.7072 17745.0789 111.2354 0.0000 34156.2698 -149433.0539 298.2952 -183589.3237 -149343.4299 298.0498 -31.0526 5.4829 554380.7019 55.0780 54.9965 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71000 -273.009 79.679 -15.0383 22.765 -215.763 30.3328 3.42435 -93.0259 6.52913 GPRESSURE: 71000 -223.903 20.5091 103.645 -2.21375 -179.34 134.977 7.5695 -61.6063 27.0952 PRESSAVG: 71000 46.5189 153.941 -93.3193 74.7457 23.0502 222.987 -101.714 97.9892 -8.89826 GPRESSAVG: 71000 48.4124 164.506 -85.1331 74.5965 24.8951 225.042 -118.015 101.342 -12.6795 TIMING: 71000 CPU: 215.046, 0.00338592/step Wall: 215.046, 0.00338592/step, 0.403488 hours remaining, 204.343750 MB of memory in use. ENERGY: 71000 732.8136 2007.9175 1979.2392 118.5205 -206262.8710 17621.8894 113.3403 0.0000 34189.4784 -149499.6721 298.5852 -183689.1505 -149402.5829 297.6973 -160.7478 -125.3827 555186.5702 20.2236 20.2093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 PRESSURE: 71040 21.9711 -36.467 147.955 -58.4637 -132.087 105.462 124.999 120.819 -377.886 GPRESSURE: 71040 10.2587 42.0676 112.903 -28.2784 -55.5285 45.3437 113.893 191.289 -342.495 PRESSAVG: 71040 61.4725 22.9286 -24.3745 -23.8634 -41.8143 106.934 -20.7847 45.7991 -141.362 GPRESSAVG: 71040 64.2168 15.7807 -30.9476 -17.8073 -47.445 99.7221 -1.45826 53.0272 -139.999 TIMING: 71040 CPU: 215.166, 0.00298827/step Wall: 215.166, 0.00298827/step, 0.35607 hours remaining, 204.343750 MB of memory in use. ENERGY: 71040 693.8704 2064.7979 2003.5132 112.6898 -206115.1731 17444.5030 120.0742 0.0000 34171.4081 -149504.3165 298.4274 -183675.7246 -149406.7365 297.4202 -162.6673 -129.2551 555376.2809 -40.5679 -41.0756 PRESSURE: 71080 -67.3557 -27.708 -101.915 -25.5836 145.706 -104.894 -167.684 95.654 -159.579 GPRESSURE: 71080 -50.3658 28.7735 -97.3332 26.3833 144.217 -117.888 -37.9551 88.9035 -77.1068 PRESSAVG: 71080 118.96 76.5508 -5.96828 68.1228 -39.9262 -77.4383 -65.9634 21.7132 -74.1767 GPRESSAVG: 71080 109.428 94.3039 -12.0518 53.8033 -34.1535 -64.7569 -69.0063 8.7508 -69.8897 TIMING: 71080 CPU: 215.282, 0.00291358/step Wall: 215.282, 0.00291358/step, 0.347137 hours remaining, 204.343750 MB of memory in use. ENERGY: 71080 732.2544 2090.6062 1988.0516 118.2668 -206129.3734 17696.1100 116.6866 0.0000 33920.4473 -149466.9505 296.2357 -183387.3978 -149370.6493 297.0448 -27.0760 5.5813 556005.3073 1.6190 1.7950 PRESSURE: 71120 45.7512 -12.8067 20.6948 8.5117 -39.7377 -321.63 -132.345 -29.6457 97.8493 GPRESSURE: 71120 115.176 -47.1768 -23.7418 -31.5173 -99.7453 -288.571 -135.721 -34.703 184.16 PRESSAVG: 71120 -38.7616 -50.6379 -11.3556 -29.5492 -21.9915 -195.844 -124.849 58.1195 -25.4298 GPRESSAVG: 71120 -37.9075 -58.9625 -0.987146 -29.5852 -26.6603 -204.511 -127.394 69.4298 -22.1596 TIMING: 71120 CPU: 215.4, 0.00292952/step Wall: 215.4, 0.00292951/step, 0.349003 hours remaining, 204.343750 MB of memory in use. ENERGY: 71120 723.2689 2029.9071 1996.9807 108.8436 -206287.3689 17836.1619 106.7379 0.0000 34080.4698 -149404.9991 297.6332 -183485.4689 -149313.9676 297.7569 34.6209 66.5303 556173.7708 -28.7277 -28.9091 PRESSURE: 71160 27.5863 56.9596 50.1711 15.9159 -228.016 -33.1407 -49.4222 199.82 254.35 GPRESSURE: 71160 35.4346 74.1685 -1.14274 62.9551 -130.066 -57.2235 45.5423 247.618 260.467 PRESSAVG: 71160 -19.5191 28.6214 125.235 16.2195 -167.827 -86.519 4.65797 185.745 84.7868 GPRESSAVG: 71160 -13.5029 29.0979 117.259 27.5548 -165.855 -79.4505 8.52789 179.032 77.7282 TIMING: 71160 CPU: 215.517, 0.00294152/step Wall: 215.517, 0.00294152/step, 0.3504 hours remaining, 204.343750 MB of memory in use. ENERGY: 71160 776.6501 2005.7240 2012.6934 113.7928 -206341.9629 17847.8332 113.0807 0.0000 34120.3550 -149351.8337 297.9815 -183472.1887 -149262.9922 297.5923 17.9734 55.2787 555769.2248 -34.1864 -33.8767 PRESSURE: 71200 -2.33652 173.141 70.4872 132.196 -62.8035 -8.21676 27.8429 25.3469 -55.3106 GPRESSURE: 71200 -11.6456 153.667 16.4956 91.1866 -12.4877 94.2648 73.8284 20.3238 13.6594 PRESSAVG: 71200 7.51304 23.5931 59.0881 -22.1278 -42.4964 87.6628 -25.7079 227.199 248.24 GPRESSAVG: 71200 10.2556 19.623 57.8868 -28.5091 -44.5919 94.5757 -27.9488 235.715 247.041 TIMING: 71200 CPU: 215.634, 0.00291821/step Wall: 215.634, 0.00291821/step, 0.347591 hours remaining, 204.343750 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: 71200 719.1389 2066.9576 1993.2738 120.6463 -206134.0836 17684.2972 111.0059 0.0000 34135.5651 -149303.1986 298.1144 -183438.7637 -149214.5407 298.2728 -40.1502 -3.4913 556098.4101 71.0857 70.9016 PRESSURE: 71240 145.238 182.923 -156.197 178.261 39.8327 72.0926 -38.5797 -5.5746 124.073 GPRESSURE: 71240 201.509 189.557 -111.765 120.35 2.8407 75.1622 -60.2804 -36.4197 200.616 PRESSAVG: 71240 51.4298 20.0515 -80.1956 -6.67329 -120.272 86.5445 -38.5417 53.7954 60.7782 GPRESSAVG: 71240 54.9697 25.0541 -75.0272 -7.07334 -122.215 73.8842 -41.4561 45.6278 59.891 TIMING: 71240 CPU: 215.751, 0.00292391/step Wall: 215.751, 0.00292391/step, 0.348237 hours remaining, 204.343750 MB of memory in use. ENERGY: 71240 702.8412 2031.3483 1966.7885 117.2616 -206429.6855 18057.1510 110.2599 0.0000 34082.1047 -149361.9303 297.6475 -183444.0350 -149267.1853 297.7252 103.0479 134.9887 556347.1217 -2.6880 -2.4516 PRESSURE: 71280 61.7605 70.9521 -101.765 54.1951 -10.631 94.842 60.5853 40.2433 -46.3453 GPRESSURE: 71280 123.957 71.1596 -103.02 89.1596 8.91305 113.708 61.6979 14.1976 -28.9854 PRESSAVG: 71280 28.463 173.76 -116.05 162.35 73.8724 64.7317 26.7947 -18.9265 19.3922 GPRESSAVG: 71280 16.2776 167.582 -120.745 164.479 81.7724 64.523 28.9521 -16.2999 23.2733 TIMING: 71280 CPU: 215.869, 0.00294783/step Wall: 215.869, 0.00294783/step, 0.351054 hours remaining, 204.343750 MB of memory in use. ENERGY: 71280 710.8675 2044.6479 1988.5244 119.9516 -206254.6238 17961.1863 115.5453 0.0000 34020.3701 -149293.5308 297.1084 -183313.9010 -149200.1151 297.7555 1.5947 34.6283 557233.1169 40.5759 40.4411 PRESSURE: 71320 -208.851 33.7218 37.476 40.2513 -143.209 -87.4968 149.168 -71.8356 35.2042 GPRESSURE: 71320 -177.837 67.9874 -58.0032 -6.39502 -61.3375 -139.094 193.67 -102.832 24.2729 PRESSAVG: 71320 -98.0084 -60.4754 -90.7781 -66.7849 -28.569 -61.4275 58.0951 -74.2128 -142.898 GPRESSAVG: 71320 -94.004 -58.1673 -82.3755 -66.0104 -34.6027 -54.8243 56.1038 -65.7954 -142.598 TIMING: 71320 CPU: 215.986, 0.00292817/step Wall: 215.986, 0.00292817/step, 0.34868 hours remaining, 204.343750 MB of memory in use. ENERGY: 71320 721.2939 2060.8145 1953.2996 113.3265 -206080.8526 17768.1636 120.5200 0.0000 34150.7386 -149192.6959 298.2469 -183343.4345 -149097.9924 297.6510 -105.6187 -71.6338 558003.7607 -89.8251 -90.4015 PRESSURE: 71360 41.2866 -5.05736 39.6697 31.8855 27.2398 -234.635 104.273 -136.418 -168.595 GPRESSURE: 71360 29.8439 -47.7627 69.2761 -6.56232 97.239 -217.431 121.008 -92.6558 -131.145 PRESSAVG: 71360 -32.9602 -76.0336 11.6333 -43.3652 105.166 -140.533 109.467 -79.6609 47.256 GPRESSAVG: 71360 -35.1911 -76.7711 6.49483 -39.3196 105.208 -137.48 116.657 -93.6642 48.4185 TIMING: 71360 CPU: 216.103, 0.00291771/step Wall: 216.103, 0.00291771/step, 0.347402 hours remaining, 204.343750 MB of memory in use. ENERGY: 71360 716.7909 2046.0323 1964.4825 103.9461 -206067.2457 17872.1513 106.0469 0.0000 34163.1375 -149094.6582 298.3552 -183257.7957 -149004.6105 298.6773 -33.3563 -1.3540 558187.0925 39.8207 39.4784 PRESSURE: 71400 -356.469 -50.1736 -10.6194 -33.4121 -3.04522 -304.159 -18.2509 -163.213 -300.084 GPRESSURE: 71400 -304.095 -7.58985 -104.664 -44.2615 33.7706 -286.998 -49.2742 -209.292 -296.973 PRESSAVG: 71400 23.0232 -7.43501 8.99851 22.9527 67.1696 -202.929 43.9097 -82.1961 -120.004 GPRESSAVG: 71400 26.4773 -1.22884 9.31254 22.9281 60.6167 -216.994 41.4218 -75.6325 -115.757 TIMING: 71400 CPU: 216.22, 0.00293238/step Wall: 216.22, 0.00293239/step, 0.349117 hours remaining, 204.343750 MB of memory in use. ENERGY: 71400 731.6021 2044.9895 2001.1010 117.7874 -205862.1781 17550.4006 115.7684 0.0000 34211.2898 -149089.2393 298.7757 -183300.5291 -148996.8277 298.7226 -219.8658 -189.0994 558458.5929 -9.9371 -9.5543 PRESSURE: 71440 -221.925 -155.949 255.979 -127.355 -264.42 -232.281 151.064 -77.8911 -330.587 GPRESSURE: 71440 -181.816 -158.451 274.575 -126.833 -243.376 -214.759 86.6467 -51.759 -306.783 PRESSAVG: 71440 -83.0423 -88.7873 20.3991 -65.9421 -54.9722 -219.749 -45.4458 -76.8325 95.7587 GPRESSAVG: 71440 -80.9198 -104.707 22.6343 -63.5338 -54.907 -214.58 -56.4995 -76.405 93.7354 TIMING: 71440 CPU: 216.337, 0.00292248/step Wall: 216.337, 0.00292247/step, 0.347904 hours remaining, 204.343750 MB of memory in use. ENERGY: 71440 762.4971 2009.7885 2021.5442 118.7828 -205678.7729 17547.5427 102.7962 0.0000 33902.5227 -149213.2987 296.0792 -183115.8214 -149118.6258 298.2067 -272.3108 -243.9915 558318.4669 -14.0853 -14.0304 PRESSURE: 71480 105.12 -27.4872 95.3059 32.1179 192.96 -190.895 -60.9616 -6.8216 33.6826 GPRESSURE: 71480 135.131 -16.5217 172.195 31.9813 194.034 -186.231 -102.309 29.9708 94.8445 PRESSAVG: 71480 76.8632 -120.308 167.953 -76.7718 14.7222 -213.344 35.1235 -21.2172 -75.5426 GPRESSAVG: 71480 70.5082 -116.733 167.195 -76.4452 18.1993 -212.366 39.5125 -27.154 -73.588 TIMING: 71480 CPU: 216.453, 0.00290263/step Wall: 216.453, 0.00290264/step, 0.345511 hours remaining, 204.343750 MB of memory in use. ENERGY: 71480 692.9999 2012.5674 1983.8352 123.3797 -206411.2027 18160.1933 111.4745 0.0000 34157.3324 -149169.4203 298.3045 -183326.7527 -149077.3745 297.5161 110.5876 141.3365 557174.3790 5.3476 5.0398 PRESSURE: 71520 180.573 263.586 130.351 319.783 8.215 -237.876 29.2296 -87.6397 242.677 GPRESSURE: 71520 186.783 281.581 110.337 280.449 106.766 -292.292 27.6625 2.12274 231.96 PRESSAVG: 71520 50.4598 66.5832 176.858 123.376 -32.1671 -141.999 33.8315 22.2392 12.5137 GPRESSAVG: 71520 52.2981 69.3697 178.012 112.661 -30.8161 -150.796 50.3854 30.2794 9.81147 TIMING: 71520 CPU: 216.569, 0.00289397/step Wall: 216.569, 0.00289397/step, 0.344447 hours remaining, 204.343750 MB of memory in use. ENERGY: 71520 747.1255 2033.9149 1974.0272 127.2736 -206486.4615 18157.2808 109.6308 0.0000 34140.6092 -149196.5995 298.1584 -183337.2088 -149104.8804 298.7623 143.8217 175.1698 557453.5970 10.2688 10.4312 PRESSURE: 71560 161.155 -47.0067 -80.9261 -57.2385 -280.453 -46.5633 -156.294 49.2674 178.023 GPRESSURE: 71560 194.312 -85.8125 -92.4091 -98.5084 -261.318 -36.4987 -157.756 12.1758 227.178 PRESSAVG: 71560 -60.461 -72.4367 70.2141 -54.1688 -145.611 -104.381 -10.3529 15.3236 162.404 GPRESSAVG: 71560 -60.923 -65.921 62.0092 -43.4129 -146.287 -100.652 -16.5196 4.97338 164.555 TIMING: 71560 CPU: 216.686, 0.00292639/step Wall: 216.686, 0.00292639/step, 0.348272 hours remaining, 204.343750 MB of memory in use. ENERGY: 71560 707.5175 2076.8508 1966.8225 125.2024 -206239.1340 17830.6859 111.2177 0.0000 34302.1432 -149118.6938 299.5691 -183420.8371 -149025.6013 299.0913 19.5748 53.3907 557729.8158 -14.5563 -14.2182 PRESSURE: 71600 321.148 -113.016 56.7629 -144.426 341.158 -70.5811 34.4076 -6.05502 -106.17 GPRESSURE: 71600 404.575 -166.945 75.4794 -81.8408 358.452 -157.355 -7.60117 -6.13786 -115.905 PRESSAVG: 71600 129.563 17.8563 -33.6712 1.7712 -102.646 -119.384 -83.9273 -32.7931 -2.53024 GPRESSAVG: 71600 135.841 17.5216 -27.974 -6.53863 -105.705 -113.989 -90.3783 -30.2125 -4.84963 TIMING: 71600 CPU: 216.803, 0.00292138/step Wall: 216.803, 0.00292138/step, 0.347644 hours remaining, 204.343750 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: 71600 739.0691 2029.9668 1976.3172 102.0305 -206529.5669 18197.7496 102.2759 0.0000 34201.6712 -149180.4868 298.6917 -183382.1579 -149089.3256 298.9536 185.3784 215.7074 556935.0453 8.1290 8.4288 PRESSURE: 71640 110.906 99.3146 -33.7797 50.1447 44.3826 -116.535 29.0823 -28.0986 153.649 GPRESSURE: 71640 115.659 83.7245 33.4587 69.571 103.107 -221.068 -4.08497 39.4631 188.136 PRESSAVG: 71640 36.4126 64.7526 20.1634 15.4888 4.63042 -23.2736 39.1686 50.9442 -34.1237 GPRESSAVG: 71640 31.1786 58.1075 11.8306 9.95718 8.48558 -20.3677 42.4074 41.9665 -34.9696 TIMING: 71640 CPU: 216.921, 0.00296254/step Wall: 216.921, 0.00296254/step, 0.35251 hours remaining, 204.343750 MB of memory in use. ENERGY: 71640 751.4399 2020.6964 1967.8961 116.2830 -206747.5536 18267.8954 106.1262 0.0000 34275.4966 -149241.7200 299.3364 -183517.2166 -149148.3176 298.6862 102.9792 135.6340 557043.5675 2.3064 1.5649 PRESSURE: 71680 -228.119 107.988 -29.8478 127.865 -82.8615 30.3658 41.5468 84.8703 49.0984 GPRESSURE: 71680 -156.129 101.725 -32.9989 193.919 -110.848 -53.0078 63.7917 54.9349 105.732 PRESSAVG: 71680 -97.0843 148.485 -12.7087 136.742 94.2121 -159.69 60.5796 -86.0148 -66.2348 GPRESSAVG: 71680 -92.652 150.146 -7.27977 142.473 92.3547 -168.505 60.3211 -74.19 -68.2041 TIMING: 71680 CPU: 217.039, 0.00295595/step Wall: 217.039, 0.00295595/step, 0.351692 hours remaining, 204.343750 MB of memory in use. ENERGY: 71680 702.0651 2047.0249 1981.0434 109.7409 -206148.6526 17744.0286 105.5580 0.0000 34195.7946 -149263.3970 298.6404 -183459.1916 -149164.0663 298.6216 -87.2939 -53.7483 557716.2439 -23.0357 -22.8338 PRESSURE: 71720 242.145 20.8719 -83.343 47.2053 -23.6431 -105.072 -10.7807 -87.8303 -93.6166 GPRESSURE: 71720 239.793 38.8742 -28.9953 105.279 65.6241 -128.907 9.86865 -27.7672 -66.3887 PRESSAVG: 71720 -22.8039 17.8057 -106 39.3905 85.6968 -4.08765 -43.8439 26.8945 61.628 GPRESSAVG: 71720 -23.4024 17.8763 -106.846 51.9439 86.0863 -6.13801 -47.2327 20.2131 62.3943 TIMING: 71720 CPU: 217.157, 0.00294258/step Wall: 217.157, 0.00294258/step, 0.350069 hours remaining, 204.343750 MB of memory in use. ENERGY: 71720 756.0231 2038.0229 1994.8756 94.3757 -206169.9864 17913.3480 107.3484 0.0000 34044.9314 -149221.0613 297.3229 -183265.9927 -149123.0004 298.9883 41.6284 79.6761 556880.5220 41.5070 41.6928 PRESSURE: 71760 -187.493 33.228 -24.0905 67.8749 -191.728 -7.01384 -0.733105 -52.3939 -136.671 GPRESSURE: 71760 -103.961 -11.1565 -34.4969 68.5654 -193.478 -48.3892 -8.8381 -5.40307 -108.818 PRESSAVG: 71760 -60.8121 114.894 -50.2761 141.689 -1.72362 11.1486 -1.74965 -3.77483 16.8812 GPRESSAVG: 71760 -60.7639 110.265 -48.7535 137.755 -0.889594 29.1705 -0.0840303 -6.86742 17.2986 TIMING: 71760 CPU: 217.275, 0.00293907/step Wall: 217.275, 0.00293907/step, 0.349618 hours remaining, 204.343750 MB of memory in use. ENERGY: 71760 756.6006 2094.7848 1992.3201 135.7410 -206332.5440 17830.1514 117.3833 0.0000 34215.4626 -149190.1003 298.8121 -183405.5629 -149094.4059 298.8340 -171.9640 -135.4190 556918.9431 -15.2182 -14.7850 PRESSURE: 71800 112.739 -89.6123 -65.9216 -79.6679 75.4416 28.2898 -67.7694 -66.2329 -202.372 GPRESSURE: 71800 163.447 -56.5423 -88.5208 -67.3511 59.8707 -40.1969 -72.3112 -70.1559 -142.246 PRESSAVG: 71800 2.18666 0.3955 -127.029 23.7641 -22.3694 35.8333 -115.769 -47.7117 -19.2665 GPRESSAVG: 71800 -3.36886 11.9668 -117.021 16.6668 -20.2951 21.396 -119.299 -38.0358 -16.3362 TIMING: 71800 CPU: 217.39, 0.00287761/step Wall: 217.39, 0.00287761/step, 0.342276 hours remaining, 204.343750 MB of memory in use. ENERGY: 71800 718.8840 2046.5917 1970.1659 115.9661 -206373.2915 17851.2430 118.7975 0.0000 34316.6760 -149234.9674 299.6961 -183551.6434 -149139.3197 298.8421 -4.7305 27.0239 556465.6655 -13.1497 -13.3334 PRESSURE: 71840 -299.844 67.8431 -93.9749 76.7852 -146.708 162.306 -129.629 116.851 9.98585 GPRESSURE: 71840 -247.11 63.4216 -5.62925 52.7422 -92.4851 195.739 -146.21 92.0863 12.8614 PRESSAVG: 71840 113.283 -34.4468 -13.5376 -26.7812 54.356 -40.2272 -31.3661 -111.262 -95.8569 GPRESSAVG: 71840 114.522 -43.9796 -13.5802 -22.726 52.937 -49.0087 -26.9573 -107.686 -93.8322 TIMING: 71840 CPU: 217.506, 0.00289503/step Wall: 217.506, 0.00289503/step, 0.344315 hours remaining, 204.343750 MB of memory in use. ENERGY: 71840 711.8814 2015.4655 1985.8908 117.2885 -206278.7075 17687.5526 118.5624 0.0000 34365.4238 -149276.6425 300.1218 -183642.0663 -149183.0391 299.6748 -145.5221 -108.9111 556606.6474 23.9274 24.5421 PRESSURE: 71880 220.751 -6.2976 -98.9768 14.3358 48.4054 -134.079 -101.793 -36.8367 64.2082 GPRESSURE: 71880 257.557 -32.8718 -113.545 33.6743 92.6059 -161.621 -74.9151 -64.0695 93.9981 PRESSAVG: 71880 98.2763 142.124 -68.1627 156.218 -140.086 0.923735 -88.3708 30.6824 -24.3026 GPRESSAVG: 71880 97.818 140.816 -79.739 157.713 -135.965 14.4438 -79.9319 28.4833 -26.9699 TIMING: 71880 CPU: 217.621, 0.00289561/step Wall: 217.621, 0.00289561/step, 0.344352 hours remaining, 204.343750 MB of memory in use. ENERGY: 71880 721.8350 1969.4894 2017.1144 113.2448 -206699.8396 18294.7521 118.2666 0.0000 34113.9581 -149351.1793 297.9257 -183465.1374 -149258.2858 298.7551 111.1216 148.0536 555381.1327 -22.0375 -21.7058 PRESSURE: 71920 -186.482 80.5838 202.046 99.0286 -361.82 118.745 181.019 292.522 -77.2805 GPRESSURE: 71920 -126.573 54.8495 181.286 82.2254 -299.099 75.1364 209.181 215.019 -100.874 PRESSAVG: 71920 36.3065 33.9566 58.8537 46.9068 -36.0525 -162.214 60.1776 -22.084 -24.741 GPRESSAVG: 71920 40.4507 42.7243 53.017 37.8449 -38.4878 -165.312 61.2279 -24.1163 -25.6787 TIMING: 71920 CPU: 217.739, 0.00294976/step Wall: 217.739, 0.00294976/step, 0.35076 hours remaining, 204.343750 MB of memory in use. ENERGY: 71920 737.7975 2019.3019 1997.2348 110.8519 -205988.2021 17509.9826 121.6142 0.0000 34159.6860 -149331.7331 298.3250 -183491.4191 -149233.6590 296.8743 -208.5273 -175.5154 556784.9465 -8.1623 -7.9052 PRESSURE: 71960 -111.902 60.9797 -32.5115 83.3005 99.6767 -252.372 -52.6625 -128.291 -239.312 GPRESSURE: 71960 -46.2999 34.3186 76.6869 111.14 78.8904 -315.995 -126.694 -92.4581 -179.352 PRESSAVG: 71960 34.8486 44.4765 128.913 57.6572 -7.05409 -132.904 93.3298 29.306 -75.2421 GPRESSAVG: 71960 39.0505 40.805 150.248 63.9216 -7.40076 -137.857 73.9909 32.4029 -78.7699 TIMING: 71960 CPU: 217.855, 0.0028858/step Wall: 217.855, 0.0028858/step, 0.343121 hours remaining, 204.343750 MB of memory in use. ENERGY: 71960 698.2601 2043.0846 2014.3739 116.5066 -206265.5158 17764.3648 128.1251 0.0000 34284.5398 -149216.2609 299.4154 -183500.8008 -149119.3941 298.5118 -83.8456 -48.9204 556695.7485 -15.8158 -15.7067 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES PRESSURE: 72000 -50.2721 -175.885 -120.023 -120.125 -85.7458 -48.4344 -150.961 27.6338 -83.8736 GPRESSURE: 72000 11.5786 -182.417 -72.9788 -150.662 -63.0933 -29.7706 -207.952 10.3893 -59.4856 PRESSAVG: 72000 -22.3231 -73.9211 -23.9075 -25.7955 -8.943 -151.608 -41.9788 -59.8653 -36.6209 GPRESSAVG: 72000 -33.4844 -72.5761 -29.2969 -26.6171 -4.6785 -145.723 -31.9937 -70.2636 -29.8473 TIMING: 72000 CPU: 218.048, 0.00482842/step Wall: 218.048, 0.00482841/step, 0.574045 hours remaining, 204.343750 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: 72000 760.4688 2048.9632 2001.2182 112.3337 -206084.5397 17776.8922 127.2636 0.0000 34088.6571 -149168.7429 297.7047 -183257.4000 -149077.6177 298.4249 -73.2971 -37.0001 556889.7296 -22.6290 -22.6701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 72040 31.6494 -143.313 46.7007 -75.7453 200.32 -58.6991 16.0222 -35.4701 -382.201 GPRESSURE: 72040 49.1591 -195.959 -27.9946 9.00791 232.2 -27.907 50.4006 -65.088 -349.334 PRESSAVG: 72040 -4.40195 -88.7021 66.644 -38.9883 77.1659 -106.374 30.9137 -48.6733 -56.7067 GPRESSAVG: 72040 4.18863 -86.4782 57.2983 -39.293 69.6005 -109.881 32.6325 -40.454 -59.954 TIMING: 72040 CPU: 218.171, 0.00308718/step Wall: 218.171, 0.00308719/step, 0.366998 hours remaining, 204.343750 MB of memory in use. ENERGY: 72040 750.7275 2057.1878 1998.3227 120.0362 -205916.6898 17725.7237 114.7681 0.0000 33983.1143 -149166.8095 296.7830 -183149.9238 -149075.5571 299.5462 -50.0771 -22.6584 557314.0422 5.3524 4.6117 PRESSURE: 72080 -109.19 -38.3389 77.9318 -37.1987 45.9942 -141.119 62.3148 -156.415 20.4312 GPRESSURE: 72080 -81.402 -25.5427 77.3987 -20.5657 107.763 -153.713 27.5942 -182.173 27.44 PRESSAVG: 72080 20.5463 14.2569 73.9367 58.3619 83.3707 24.9648 66.6847 35.2715 -190.327 GPRESSAVG: 72080 20.4286 20.7974 78.5385 38.2769 90.9081 32.4277 69.8848 31.696 -196.046 TIMING: 72080 CPU: 218.288, 0.00292677/step Wall: 218.288, 0.00292677/step, 0.347895 hours remaining, 204.343750 MB of memory in use. ENERGY: 72080 754.9285 2051.2090 1986.3634 118.4154 -206202.8672 17886.4092 111.1244 0.0000 34174.1237 -149120.2935 298.4511 -183294.4172 -149021.2268 299.2375 -14.2547 17.9336 556087.6605 -28.8032 -28.2363 PRESSURE: 72120 -114.625 29.951 1.6684 -20.172 150.078 77.1165 -114.675 3.43933 -91.8051 GPRESSURE: 72120 -68.2856 7.22438 35.6322 4.85235 128.523 128.088 -126.179 -12.9667 -35.3787 PRESSAVG: 72120 37.3609 16.5311 -31.5827 -12.667 51.3573 -22.296 -86.4846 -70.348 -24.4102 GPRESSAVG: 72120 38.1068 4.01172 -34.7953 6.21388 50.6872 -23.4453 -89.3635 -74.7773 -25.0053 TIMING: 72120 CPU: 218.406, 0.00292621/step Wall: 218.406, 0.00292621/step, 0.347796 hours remaining, 204.343750 MB of memory in use. ENERGY: 72120 742.5551 2078.2063 2002.6823 115.6509 -206313.5834 17889.3559 108.3986 0.0000 34174.9056 -149201.8288 298.4580 -183376.7344 -149105.5220 299.4322 -18.7839 8.2862 555702.2055 21.4360 21.2629 PRESSURE: 72160 16.8081 68.1898 175.469 4.88844 125.507 111.692 22.9812 67.5367 -262.349 GPRESSURE: 72160 68.9505 5.28266 126.513 32.1001 104.638 126.031 -12.6128 53.3741 -200.599 PRESSAVG: 72160 31.3109 -55.7903 141.685 -121.247 66.0248 162 -6.26638 96.2738 2.17772 GPRESSAVG: 72160 28.3216 -55.6979 144.004 -124.169 63.2136 173.171 -6.61724 89.3638 7.20382 TIMING: 72160 CPU: 218.522, 0.00290778/step Wall: 218.522, 0.00290778/step, 0.345574 hours remaining, 204.343750 MB of memory in use. ENERGY: 72160 733.6611 2034.3359 1986.6080 100.4834 -206041.3888 17751.6920 110.4713 0.0000 34200.8463 -149123.2907 298.6845 -183324.1370 -149027.7712 299.6753 -40.0112 -9.0036 556875.7108 33.1711 32.9130 PRESSURE: 72200 -5.51816 74.7197 278.5 53.5448 -323.675 177.084 118.737 123.075 -139 GPRESSURE: 72200 36.8592 91.3211 323.899 4.52698 -317.44 94.7446 129.929 162.422 -89.8588 PRESSAVG: 72200 4.96934 98.527 145.153 62.198 -13.3529 50.0232 -17.0477 0.861293 -82.1344 GPRESSAVG: 72200 6.80862 109.961 147.689 63.4035 -14.4918 36.9419 -11.9888 10.1828 -83.4354 TIMING: 72200 CPU: 218.638, 0.00290731/step Wall: 218.638, 0.00290731/step, 0.345485 hours remaining, 204.343750 MB of memory in use. ENERGY: 72200 735.7920 2022.8477 1993.7396 111.2672 -206085.7216 17682.8375 108.8144 0.0000 34288.1703 -149142.2529 299.4471 -183430.4231 -149041.7364 298.7849 -156.0645 -123.4798 557503.4702 -30.1726 -30.3729 PRESSURE: 72240 -133.296 100.557 8.0767 100.576 28.6735 126.642 -54.4884 46.8735 -46.4283 GPRESSURE: 72240 -119.659 -27.6073 -43.441 100.866 41.5967 82.5766 14.5791 2.18649 29.9165 PRESSAVG: 72240 -136.739 28.0681 111.617 30.6079 -3.75267 98.2994 1.62835 42.8279 165.95 GPRESSAVG: 72240 -142.098 25.0918 108.954 23.0807 1.44206 95.6516 -11.3582 43.2039 166.996 TIMING: 72240 CPU: 218.755, 0.00291003/step Wall: 218.755, 0.00291003/step, 0.345776 hours remaining, 204.343750 MB of memory in use. ENERGY: 72240 753.0881 2025.5886 1988.5027 112.0495 -206027.4813 17744.7516 109.8745 0.0000 34209.2766 -149084.3496 298.7581 -183293.6262 -148987.3382 298.8063 -50.3503 -16.0487 557175.4846 8.4860 8.7800 PRESSURE: 72280 1.52101 -81.2062 -59.281 -69.8477 -158.917 -139.066 -58.0704 -197.339 88.2308 GPRESSURE: 72280 45.0997 -80.4615 -116.177 -115.111 -103.708 -177.074 7.94425 -135.223 92.1795 PRESSAVG: 72280 25.8277 -4.803 -14.8419 -14.9486 65.1784 0.516099 -27.2822 -75.8257 -102.059 GPRESSAVG: 72280 23.84 -13.9974 -17.9659 -8.86441 64.0743 2.95148 -15.211 -76.2891 -97.5875 TIMING: 72280 CPU: 218.871, 0.00291894/step Wall: 218.871, 0.00291894/step, 0.346803 hours remaining, 204.343750 MB of memory in use. ENERGY: 72280 713.4529 2016.7114 1997.3546 132.4029 -206148.6046 17813.8294 116.1941 0.0000 34293.9944 -149064.6648 299.4980 -183358.6592 -148975.3111 299.5780 -23.0552 11.1902 557480.3174 -3.6844 -3.2244 LDB: ============= START OF LOAD BALANCING ============== 222.281 LDB: ============== END OF LOAD BALANCING =============== 222.281 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 222.282 PRESSURE: 72320 12.8325 -45.7139 31.0449 -18.144 -70.0559 -109.722 20.1342 -120.914 -40.6907 GPRESSURE: 72320 37.2772 -28.3976 10.0142 -45.3564 -77.5284 -180.868 -9.0518 -32.8871 34.7358 PRESSAVG: 72320 64.1892 -55.8127 86.1364 -27.3267 -132.925 -17.6724 86.8201 -50.0525 141.163 GPRESSAVG: 72320 72.6503 -52.1613 81.2259 -28.9649 -132.393 -22.4504 83.5137 -47.1227 132.82 TIMING: 72320 CPU: 218.989, 0.00293715/step Wall: 218.989, 0.00293715/step, 0.348934 hours remaining, 204.332031 MB of memory in use. ENERGY: 72320 702.7031 2014.0583 1969.5716 128.9724 -205926.2340 17686.1771 115.8420 0.0000 34263.4467 -149045.4628 299.2312 -183308.9096 -148943.8119 299.9393 -32.6380 -1.8385 557783.4857 24.1425 24.3590 PRESSURE: 72360 -226.305 -34.116 22.6971 1.96531 -186.02 -76.7021 -25.5175 -108.177 -215.293 GPRESSURE: 72360 -184.23 -68.2961 124.942 61.6475 -155.928 -24.6824 -94.8488 -51.3367 -190.739 PRESSAVG: 72360 -50.4625 -54.0418 -24.9329 -18.295 -63.7462 -125.93 -54.4119 -142.931 109.863 GPRESSAVG: 72360 -49.8543 -55.138 -16.5792 -14.9244 -66.1311 -124.648 -52.5395 -138.591 110.705 TIMING: 72360 CPU: 219.106, 0.00292244/step Wall: 219.106, 0.00292244/step, 0.347153 hours remaining, 204.332031 MB of memory in use. ENERGY: 72360 730.6277 2080.1458 1959.7763 113.4545 -205888.7635 17639.8742 113.8408 0.0000 34256.2328 -148994.8115 299.1682 -183251.0442 -148896.3694 299.4041 -209.2060 -176.9656 559146.0508 -1.4485 -1.7602 LDB: ============= START OF LOAD BALANCING ============== 222.575 LDB: Largest compute 4827 load 0.028644 is 24.5% of average load 0.117151 LDB: Average compute 0.001717 is 1.5% of average load 0.117151 LDB: TIME 222.577 LOAD: AVG 0.117151 MAX 0.162597 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.332 MB LDB: TIME 222.577 LOAD: AVG 0.117151 MAX 0.162597 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.332 MB LDB: TIME 222.577 LOAD: AVG 0.117151 MAX 0.162597 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.332 MB LDB: ============== END OF LOAD BALANCING =============== 222.579 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 222.583 PRESSURE: 72400 93.9483 -3.46833 -70.0138 18.4165 84.4482 37.2448 -127.951 -0.877882 204.868 GPRESSURE: 72400 127.306 -63.45 81.7437 110.408 130.568 84.7246 -223.886 -92.8504 235.963 PRESSAVG: 72400 -58.454 10.3224 -33.6738 48.7679 -15.6121 -2.17973 -91.1939 -39.9172 141.677 GPRESSAVG: 72400 -62.003 2.46639 -38.1488 67.7073 -15.558 -2.9449 -96.8497 -44.5359 144.522 TIMING: 72400 CPU: 219.232, 0.00316358/step Wall: 219.232, 0.00316358/step, 0.375763 hours remaining, 204.308594 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: 72400 746.1315 2090.0528 1976.3982 109.7048 -206625.0086 18312.1828 113.8432 0.0000 34351.4414 -148925.2538 299.9997 -183276.6952 -148835.2002 299.4035 127.7550 164.6123 557743.2956 22.5369 22.3203 PRESSURE: 72440 -291.949 20.7 -121.113 -5.55134 -145.424 8.37001 -167.625 -98.6307 -391.547 GPRESSURE: 72440 -328.78 62.0928 -70.102 -37.8104 -48.3821 3.91761 -245.381 -45.6464 -355.039 PRESSAVG: 72440 -25.7308 -34.9072 35.0314 -41.408 -43.4194 17.3906 -19.127 -59.8043 8.03272 GPRESSAVG: 72440 -33.9235 -28.1137 49.1875 -63.2997 -36.2263 13.4113 -23.093 -47.5577 7.62133 TIMING: 72440 CPU: 219.35, 0.00293685/step Wall: 219.35, 0.00293685/step, 0.348799 hours remaining, 204.437500 MB of memory in use. ENERGY: 72440 763.3461 2046.6406 1972.4034 95.2106 -205810.6767 17536.4982 115.4702 0.0000 34351.1796 -148929.9280 299.9974 -183281.1076 -148827.9162 300.3121 -276.3065 -244.0669 559459.0177 -20.3725 -20.8428 PRESSURE: 72480 24.8191 -9.90306 166.782 -52.4767 -172.609 146.348 85.3573 -5.28851 -132.741 GPRESSURE: 72480 87.0708 -59.6197 271.069 -20.2748 -122.379 134.922 108.762 -43.5202 -132.217 PRESSAVG: 72480 -86.7553 -39.1452 31.7028 -84.8031 10.3786 82.0259 -27.3018 -59.6953 -16.3896 GPRESSAVG: 72480 -84.1475 -38.6325 30.6812 -84.5514 1.85703 96.2494 -28.3645 -79.044 -10.116 TIMING: 72480 CPU: 219.466, 0.00291743/step Wall: 219.466, 0.00291743/step, 0.346461 hours remaining, 204.437500 MB of memory in use. ENERGY: 72480 740.5026 1986.5536 1972.4806 105.6600 -205823.1166 17741.9643 114.0584 0.0000 34159.8154 -149002.0816 298.3262 -183161.8970 -148911.0085 299.0813 -93.5101 -55.8419 559404.6466 -30.9221 -30.8022 PRESSURE: 72520 -36.292 17.0071 116.394 -49.1884 77.0026 276.396 54.9373 155.01 -398.901 GPRESSURE: 72520 -72.4489 48.1284 9.80242 -58.912 113.934 242.858 52.1358 145.38 -274.697 PRESSAVG: 72520 105.841 -14.7267 87.8419 -61.0559 -21.8574 164.147 19.934 29.0858 -117.223 GPRESSAVG: 72520 106.985 -10.4025 79.7135 -59.7962 -15.0322 169.778 22.1321 38.4895 -124.511 TIMING: 72520 CPU: 219.583, 0.00292274/step Wall: 219.583, 0.00292274/step, 0.34706 hours remaining, 204.437500 MB of memory in use. ENERGY: 72520 723.3913 2089.9481 1959.7713 117.0328 -206025.0554 17751.5357 107.4101 0.0000 34270.4971 -149005.4690 299.2928 -183275.9661 -148912.8646 298.6875 -119.3968 -77.7374 558329.8137 -11.0796 -10.8527 PRESSURE: 72560 -201.856 -55.5342 -39.7238 -122.844 -319.595 1.1647 -61.5505 -9.48617 -168.401 GPRESSURE: 72560 -166.872 -32.4127 -1.0351 -138.06 -281.159 -7.84666 -98.5768 -40.2208 -140.672 PRESSAVG: 72560 96.135 42.1957 30.7902 -31.1036 53.9272 95.8926 -4.43757 38.9317 17.6252 GPRESSAVG: 72560 91.4613 37.8717 25.4085 -32.0044 51.7339 81.9362 0.584877 38.9453 24.5186 TIMING: 72560 CPU: 219.702, 0.00295716/step Wall: 219.702, 0.00295716/step, 0.351113 hours remaining, 204.437500 MB of memory in use. ENERGY: 72560 704.8327 2002.8361 1970.0964 122.9058 -205654.4627 17409.7344 115.6630 0.0000 34295.5172 -149032.8771 299.5113 -183328.3943 -148928.6486 299.2562 -229.9509 -196.2344 558662.0773 55.8958 55.9046 PRESSURE: 72600 -158.434 29.2304 82.9072 -11.6376 -61.9338 52.4262 74.314 2.24438 -130.35 GPRESSURE: 72600 -168.026 3.68519 39.2045 -9.63965 -10.3932 23.0538 78.6062 39.1049 -64.5288 PRESSAVG: 72600 -72.0369 64.383 6.08215 3.08845 168.003 18.264 -13.3242 -5.29892 -181.532 GPRESSAVG: 72600 -66.4311 59.2923 1.10847 5.04455 164.786 17.5516 -6.35453 -0.833071 -182.877 TIMING: 72600 CPU: 219.819, 0.00293063/step Wall: 219.819, 0.00293064/step, 0.347932 hours remaining, 204.437500 MB of memory in use. ENERGY: 72600 733.1322 2043.7181 1966.5701 101.3810 -205617.9366 17461.2859 118.2715 0.0000 34117.3281 -149076.2497 297.9551 -183193.5778 -148977.8558 299.4403 -116.9059 -80.9826 557830.9141 -28.5219 -28.1739 PRESSURE: 72640 183.431 133.981 30.7416 76.218 57.5019 300.784 72.6905 271.484 203.572 GPRESSURE: 72640 260.788 99.1067 97.7871 51.2564 87.8187 219.853 93.8636 272.539 199.466 PRESSAVG: 72640 -11.8977 9.33603 54.2107 -45.1941 31.0872 59.8488 68.7977 7.19014 19.4265 GPRESSAVG: 72640 -14.6921 6.98117 64.7808 -51.5927 38.52 70.5807 57.0159 -1.58067 14.3977 TIMING: 72640 CPU: 219.936, 0.00293262/step Wall: 219.936, 0.00293261/step, 0.348134 hours remaining, 204.437500 MB of memory in use. ENERGY: 72640 717.0379 2015.7138 1991.3146 112.1537 -206093.0631 17829.7379 115.1111 0.0000 34243.2629 -149068.7313 299.0549 -183311.9942 -148973.9615 298.9937 148.1681 182.6909 556058.8837 12.8720 12.7419 PRESSURE: 72680 -61.7935 -11.8043 -13.2502 -52.477 -130.58 23.1787 10.8152 63.8923 25.3895 GPRESSURE: 72680 -0.944163 -86.0666 58.6659 -95.4509 -60.2585 103.322 -23.0409 49.0475 0.885634 PRESSAVG: 72680 -41.8414 -2.41121 -25.6223 -46.092 105.807 61.2858 16.2574 78.474 -11.3712 GPRESSAVG: 72680 -37.1071 0.160906 -25.6661 -26.5327 101.157 54.477 16.8435 84.4139 -10.6359 TIMING: 72680 CPU: 220.053, 0.00291537/step Wall: 220.053, 0.00291537/step, 0.346054 hours remaining, 204.437500 MB of memory in use. ENERGY: 72680 745.3574 2079.9582 1988.6791 113.2870 -205991.7596 17792.6109 111.5208 0.0000 34180.2750 -148980.0712 298.5048 -183160.3462 -148875.6832 298.4958 -55.6613 -20.1057 556511.5821 17.5313 17.8047 PRESSURE: 72720 -76.235 53.4902 80.0345 21.1302 -284.371 105.332 67.3796 147.071 -78.3514 GPRESSURE: 72720 -32.8192 85.8009 95.5094 94.7361 -181.507 125.778 74.0277 149.003 -112.895 PRESSAVG: 72720 -57.573 -8.81211 41.4027 -37.6812 44.9103 -24.7414 37.0367 18.5358 -32.8743 GPRESSAVG: 72720 -59.1957 8.96584 38.2018 -55.8427 48.7807 -18.6254 32.0122 21.4379 -35.3774 TIMING: 72720 CPU: 220.171, 0.00295666/step Wall: 220.171, 0.00295666/step, 0.350923 hours remaining, 204.437500 MB of memory in use. ENERGY: 72720 737.8574 2037.4800 1996.1859 128.7350 -205671.5533 17541.6912 117.5114 0.0000 34084.8914 -149027.2009 297.6718 -183112.0923 -148932.7645 298.4902 -146.3192 -109.0740 556412.9766 -15.1790 -15.2641 PRESSURE: 72760 -18.5165 -6.24354 4.20744 -68.162 -114.771 104.168 -55.4329 86.5662 54.3477 GPRESSURE: 72760 29.6727 56.9781 3.07018 -98.2675 -86.4221 150.801 -49.0383 -16.299 83.5092 PRESSAVG: 72760 26.2853 172.924 28.1646 118.309 -133.299 108.397 2.07851 132.175 4.67595 GPRESSAVG: 72760 25.7368 166.321 27.604 115.99 -137.035 105.558 12.2094 132.075 9.67138 TIMING: 72760 CPU: 220.29, 0.00296631/step Wall: 220.29, 0.00296631/step, 0.352036 hours remaining, 204.437500 MB of memory in use. ENERGY: 72760 718.4162 2046.7444 1981.5926 109.5421 -206210.0577 17932.8638 116.3663 0.0000 34382.4345 -148922.0978 300.2704 -183304.5323 -148822.2229 299.3910 -26.3132 8.9199 557277.5910 -34.1125 -33.8755 PRESSURE: 72800 347.415 -180.107 30.7789 -215.688 -55.1071 -4.87467 -35.8673 -7.11887 34.0451 GPRESSURE: 72800 388.273 -87.363 56.0021 -163.515 -26.0819 72.415 -102.834 -104.528 56.9926 PRESSAVG: 72800 169.626 -11.313 -2.95544 -70.9846 -136.003 73.8633 -68.0287 45.4377 24.8573 GPRESSAVG: 72800 167.506 -21.5052 -6.83983 -57.5605 -135.07 79.6783 -63.9764 27.3815 23.8779 TIMING: 72800 CPU: 220.407, 0.00293908/step Wall: 220.407, 0.00293908/step, 0.348771 hours remaining, 204.437500 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: 72800 745.2029 2049.7665 2014.6364 98.2567 -205932.3445 18019.7444 120.2637 0.0000 33984.7736 -148899.7003 296.7975 -182884.4739 -148805.7348 298.9640 108.7843 139.7280 557626.1517 19.4935 18.7713 PRESSURE: 72840 148.818 -97.3222 52.4425 -64.5419 -101.921 -94.8156 -1.98122 -70.5705 40.7994 GPRESSURE: 72840 133.061 -147.588 50.8057 -38.9113 -70.8391 -58.3967 -88.0267 -129.23 126.191 PRESSAVG: 72840 172.208 -23.7464 57.0218 -24.003 -0.693977 -83.1904 -5.97187 -62.3446 12.3719 GPRESSAVG: 72840 179.733 -12.5321 61.5566 -34.0973 -5.8859 -86.871 -9.42066 -53.6515 11.4145 TIMING: 72840 CPU: 220.524, 0.0029078/step Wall: 220.524, 0.0029078/step, 0.345027 hours remaining, 204.476562 MB of memory in use. ENERGY: 72840 732.8957 2064.9550 1973.3970 120.0676 -205871.7654 17742.6198 113.3778 0.0000 34224.6500 -148899.8025 298.8924 -183124.4525 -148809.6042 299.6666 29.2323 62.8041 556957.6832 61.2952 61.7539 PRESSURE: 72880 213.6 -34.1094 -88.0104 57.4143 36.5336 227.641 -122.342 306.375 7.20101 GPRESSURE: 72880 263.642 -6.19386 -29.6657 15.971 68.6972 208.741 -169.969 312.28 17.0136 PRESSAVG: 72880 165.409 -33.5636 -2.53603 26.2424 -5.43379 84.0913 -47.9926 148.532 -52.0248 GPRESSAVG: 72880 161.242 -45.1303 -0.980523 28.3701 -3.99613 88.6312 -52.6365 142.908 -49.856 TIMING: 72880 CPU: 220.641, 0.00294523/step Wall: 220.641, 0.00294523/step, 0.349435 hours remaining, 204.476562 MB of memory in use. ENERGY: 72880 742.9038 2045.7447 2014.6840 118.2846 -206172.4513 17971.9761 123.6503 0.0000 34269.1322 -148886.0756 299.2809 -183155.2079 -148789.5864 299.9192 85.7781 116.4509 557168.0003 35.9835 35.7966 PRESSURE: 72920 -159.205 102.902 47.2897 174.125 139.516 141.07 36.4078 172.036 -236.501 GPRESSURE: 72920 -157.937 79.309 62.8547 240.305 155.094 198.928 -2.93884 167.466 -165.684 PRESSAVG: 72920 -23.2797 31.0096 -2.83837 127.127 -56.7549 87.4057 -29.686 143.509 46.8385 GPRESSAVG: 72920 -18.5643 37.0161 -8.00979 131.084 -55.1128 77.1436 -30.2722 155.092 40.2799 TIMING: 72920 CPU: 220.759, 0.00293431/step Wall: 220.759, 0.00293431/step, 0.348107 hours remaining, 204.476562 MB of memory in use. ENERGY: 72920 755.8129 2022.8046 1991.9148 114.4512 -205806.3652 17567.9874 124.3948 0.0000 34406.1371 -148822.8623 300.4774 -183228.9994 -148725.9023 299.9681 -85.3970 -56.1757 557884.7796 -11.0654 -11.1324 PRESSURE: 72960 41.3356 -82.1643 123.777 -69.5055 -66.5286 -6.27639 121.657 -18.317 260.937 GPRESSURE: 72960 120.732 -34.1546 90.9506 -41.1062 -39.8622 -34.8275 152.155 33.3194 242.931 PRESSAVG: 72960 -54.6464 45.9125 137.836 84.5149 39.4561 47.2312 141.607 54.0382 -67.8856 GPRESSAVG: 72960 -60.5192 34.0698 143.314 85.5457 44.29 60.2461 140.883 50.5566 -66.0357 TIMING: 72960 CPU: 220.875, 0.00290976/step Wall: 220.875, 0.00290976/step, 0.345162 hours remaining, 204.476562 MB of memory in use. ENERGY: 72960 721.3414 2031.7175 1979.7468 114.4815 -205639.1861 17766.4578 121.4816 0.0000 34104.1540 -148799.8055 297.8401 -182903.9595 -148701.5460 298.5222 78.5813 107.9337 557261.7241 -27.6920 -27.4216 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES PRESSURE: 73000 169.041 81.9029 73.6063 14.7365 -52.1362 -42.2324 4.95438 -127.569 -265.62 GPRESSURE: 73000 212.057 80.2464 121.403 54.2995 -55.9096 -17.5671 48.3576 -136.994 -210.472 PRESSAVG: 73000 135.289 42.609 33.7865 17.853 -55.9116 51.996 -15.2821 -1.85404 53.0111 GPRESSAVG: 73000 134.231 50.4896 30.3261 16.7663 -62.2806 36.4616 -6.78832 2.55315 60.2014 TIMING: 73000 CPU: 221.084, 0.00521604/step Wall: 221.084, 0.00521604/step, 0.61868 hours remaining, 204.601562 MB of memory in use. ENERGY: 73000 735.1728 2017.2095 1994.1520 125.5842 -205734.2977 17635.5676 123.3145 0.0000 34277.7703 -148825.5268 299.3563 -183103.2971 -148739.0577 298.9748 -49.5718 -18.1081 557481.3930 44.1293 44.0504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73040 306.655 -51.8513 -3.24681 -144.402 -139.537 132.266 -69.0586 59.5481 120.772 GPRESSURE: 73040 354.488 53.349 75.8166 -230.978 -191.697 169.345 -87.6111 6.26587 215.926 PRESSAVG: 73040 167.563 24.8787 38.3131 -52.1223 -147.766 22.8715 -26.1674 -54.3071 -91.2611 GPRESSAVG: 73040 174.032 38.8002 40.3247 -64.3995 -147.557 29.0665 -30.0703 -62.0435 -96.9208 TIMING: 73040 CPU: 221.254, 0.00425849/step Wall: 221.254, 0.00425849/step, 0.505057 hours remaining, 204.601562 MB of memory in use. ENERGY: 73040 719.4427 2043.1537 1989.7383 126.4730 -205958.0772 17863.6552 113.4382 0.0000 34267.4082 -148834.7679 299.2658 -183102.1762 -148729.2171 298.5613 95.9636 126.2388 557193.6192 -23.8216 -23.4819 PRESSURE: 73080 246.244 28.9723 142.1 -45.414 -76.481 33.5041 112.545 5.77276 -89.3711 GPRESSURE: 73080 237.836 43.3495 156.006 -11.6252 -67.5655 88.6221 5.50743 -43.0035 -11.257 PRESSAVG: 73080 128.308 37.4966 80.4481 -55.0318 -7.09041 37.5832 17.5621 -23.3462 -52.5687 GPRESSAVG: 73080 125.656 26.978 82.5237 -45.1121 -6.1935 39.9878 12.6629 -17.7525 -52.3595 TIMING: 73080 CPU: 221.37, 0.00288752/step Wall: 221.37, 0.00288752/step, 0.342428 hours remaining, 204.601562 MB of memory in use. ENERGY: 73080 720.0563 2053.5346 2004.3422 117.3283 -205942.9345 17733.2989 118.7288 0.0000 34235.2895 -148960.3559 298.9853 -183195.6454 -148865.4945 299.4117 26.7974 53.0045 556774.0516 22.8829 22.3678 PRESSURE: 73120 63.3285 -14.4265 71.8249 -81.1874 -124.121 104.176 46.8017 92.1424 -15.0977 GPRESSURE: 73120 94.5275 -84.8871 84.4129 -81.4509 -74.0502 43.8563 -4.99713 174.08 13.4161 PRESSAVG: 73120 131.468 -28.6702 93.4293 -94.1684 -113.089 9.9272 58.4741 7.10405 -31.4903 GPRESSAVG: 73120 127.429 -27.5299 86.3399 -99.5371 -116.397 1.07627 59.1735 7.57865 -25.5714 TIMING: 73120 CPU: 221.487, 0.0029455/step Wall: 221.487, 0.0029455/step, 0.349271 hours remaining, 204.601562 MB of memory in use. ENERGY: 73120 773.4349 2019.4941 1983.9136 122.2892 -206253.2478 17808.2138 125.1725 0.0000 34404.8962 -149015.8335 300.4665 -183420.7297 -148922.0124 299.5314 -25.2967 11.2978 556973.8749 -4.3704 -4.8464 PRESSURE: 73160 123.585 -15.817 42.6753 -27.5393 -287.707 101.848 64.1827 159.792 306.516 GPRESSURE: 73160 179.735 55.8224 138.937 -32.3764 -200.749 24.0666 -38.3949 104.897 263.738 PRESSAVG: 73160 239.313 -24.6984 9.36495 -65.6588 -113.465 52.5353 6.82593 59.2093 25.1702 GPRESSAVG: 73160 242.231 -27.2435 10.7063 -67.1241 -106.379 49.7424 -3.42915 61.1654 16.8419 TIMING: 73160 CPU: 221.604, 0.00292776/step Wall: 221.604, 0.00292776/step, 0.347134 hours remaining, 204.601562 MB of memory in use. ENERGY: 73160 740.7290 2043.7188 1997.6294 107.3812 -206253.4663 17846.6980 121.7957 0.0000 34363.2709 -149032.2431 300.1030 -183395.5140 -148937.2713 299.9836 47.4648 80.9078 555868.9194 50.3392 50.8979 PRESSURE: 73200 -238.951 205.959 -1.91886 196.912 -142.242 -99.5662 28.0076 -58.4925 -275.887 GPRESSURE: 73200 -207.483 238.626 -0.235442 102.794 -60.6551 -127.656 -18.9589 -10.7426 -280.535 PRESSAVG: 73200 63.4726 12.9573 53.2153 3.0461 90.9505 -113.257 76.9782 -56.3119 -3.21326 GPRESSAVG: 73200 65.9604 14.7212 57.3541 15.8386 85.8737 -100.287 85.8636 -65.497 -0.994559 TIMING: 73200 CPU: 221.722, 0.00292557/step Wall: 221.722, 0.00292558/step, 0.346844 hours remaining, 204.601562 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: 73200 741.7351 1989.9075 1998.7745 111.2611 -205907.3204 17493.0818 127.3213 0.0000 34426.3052 -149018.9339 300.6535 -183445.2391 -148913.7804 299.5042 -219.0267 -182.8910 556939.4705 50.4033 50.2799 PRESSURE: 73240 -190.199 -38.5459 40.8998 -47.4518 -63.213 -59.9337 95.5344 -37.6874 -367.865 GPRESSURE: 73240 -168.586 -82.4009 -53.8786 17.8551 -79.4382 -136.919 150.494 56.5082 -275.572 PRESSAVG: 73240 -25.9183 -13.9771 46.9405 -25.3461 4.38264 -58.1801 84.4689 -25.687 -71.8668 GPRESSAVG: 73240 -24.9107 -7.46118 43.4387 -43.1173 3.80293 -65.2512 84.9123 -13.2826 -73.1744 TIMING: 73240 CPU: 221.838, 0.00290965/step Wall: 221.838, 0.00290965/step, 0.344923 hours remaining, 204.601562 MB of memory in use. ENERGY: 73240 772.4151 2061.5052 2014.2833 120.9405 -206191.8661 17614.1114 118.7280 0.0000 34462.7745 -149027.1081 300.9720 -183489.8826 -148931.8436 298.7980 -207.0926 -174.5321 557041.8192 -31.1342 -31.4274 PRESSURE: 73280 61.1708 88.9785 -217.352 131.862 -242.318 49.5874 -132.308 129.053 122.427 GPRESSURE: 73280 105.956 147.829 -199.36 101.825 -223.255 0.308068 -48.8305 158.552 165.412 PRESSAVG: 73280 89.1873 58.1667 -111.293 75.3827 -2.26154 -65.8939 -36.1729 -15.0588 -78.1914 GPRESSAVG: 73280 89.416 46.6071 -114.456 92.2157 -4.65611 -61.9676 -27.7927 -30.5448 -73.7719 TIMING: 73280 CPU: 221.954, 0.00290599/step Wall: 221.954, 0.00290599/step, 0.344457 hours remaining, 204.601562 MB of memory in use. ENERGY: 73280 724.3276 2048.2857 1992.4024 110.9320 -206126.9766 17793.4851 121.0659 0.0000 34286.2271 -149050.2508 299.4301 -183336.4779 -148957.7153 299.4306 -19.5732 16.0378 557528.2755 2.9115 3.6627 PRESSURE: 73320 116.338 117.728 -77.833 136.543 274.865 -22.8114 -10.6891 64.0102 -256.816 GPRESSURE: 73320 132.422 147.064 -173.275 87.9166 315.537 -86.8627 62.3295 94.6803 -214.729 PRESSAVG: 73320 71.4123 -18.8027 -142.268 20.5883 9.16331 -12.4154 -59.5995 66.7911 5.22068 GPRESSAVG: 73320 73.4765 -17.1034 -140.052 20.4291 11.0076 -17.3078 -74.3949 72.2973 2.18933 TIMING: 73320 CPU: 222.072, 0.00295027/step Wall: 222.072, 0.00295027/step, 0.349673 hours remaining, 204.601562 MB of memory in use. ENERGY: 73320 715.4914 2001.3368 1979.0194 115.4154 -205875.4807 17665.8611 115.6962 0.0000 34215.1491 -149067.5113 298.8094 -183282.6604 -148971.4366 298.4578 44.7957 77.7433 557396.5568 28.5988 28.8912 PRESSURE: 73360 296.671 -40.3659 257.722 -31.7523 80.1815 17.9908 211.974 67.0052 -203.023 GPRESSURE: 73360 341.551 8.57785 233.268 -133.267 71.0672 49.8373 199.19 40.4568 -129.991 PRESSAVG: 73360 73.3246 7.33163 5.57682 18.6216 -0.882045 -20.6043 10.6506 69.1913 -59.2028 GPRESSAVG: 73360 73.7821 5.59127 8.85886 16.2935 5.6314 -25.0132 20.385 70.6248 -66.3194 TIMING: 73360 CPU: 222.191, 0.00297151/step Wall: 222.191, 0.00297151/step, 0.352157 hours remaining, 204.601562 MB of memory in use. ENERGY: 73360 725.4781 2018.7859 1968.0230 128.8777 -206244.6900 17851.1038 121.8937 0.0000 34419.7246 -149010.8032 300.5960 -183430.5278 -148908.6777 299.0548 57.9432 94.2090 556656.5948 4.4133 4.3647 PRESSURE: 73400 24.3584 74.9617 146.698 25.7119 -40.9782 78.6834 123.105 3.32263 145.16 GPRESSURE: 73400 105.71 33.9332 107.359 115.229 -9.72393 74.1365 149.592 -39.6539 135.439 PRESSAVG: 73400 14.0154 15.3354 109.556 -12.0445 8.65468 81.4882 64.8414 64.1057 -54.8371 GPRESSAVG: 73400 8.28265 22.4568 106.45 -17.418 5.13019 84.3483 64.9025 63.5024 -47.0374 TIMING: 73400 CPU: 222.308, 0.0029354/step Wall: 222.308, 0.0029354/step, 0.347845 hours remaining, 204.601562 MB of memory in use. ENERGY: 73400 747.9752 2005.6552 2000.6420 127.5264 -205900.7228 17871.6884 131.4317 0.0000 34122.0135 -148893.7905 297.9960 -183015.8040 -148797.2689 299.0282 42.8468 77.1419 557440.4294 -10.7224 -11.2082 PRESSURE: 73440 -202.514 145.841 -137.601 58.1573 161.308 126.216 -104.995 19.3434 -126.909 GPRESSURE: 73440 -118.622 126.813 -253.786 40.0008 163.85 77.7009 -16.0741 -64.2144 -113.596 PRESSAVG: 73440 26.5283 144.983 -34.0836 75.1063 -10.0756 88.1686 -20.0852 2.31888 -115.054 GPRESSAVG: 73440 31.1068 141.051 -37.7621 75.3135 -11.8939 89.5446 -23.8061 2.71902 -116.743 TIMING: 73440 CPU: 222.425, 0.00290835/step Wall: 222.425, 0.00290835/step, 0.344607 hours remaining, 204.601562 MB of memory in use. ENERGY: 73440 716.9453 2019.2032 2023.7380 107.1650 -206135.8827 17887.9700 124.9956 0.0000 34380.7150 -148875.1505 300.2553 -183255.8655 -148776.7032 299.6601 -56.0383 -22.7893 557421.4868 -32.8671 -32.5100 PRESSURE: 73480 -74.991 12.8901 120.184 -70.2745 127.151 12.6521 122.865 -122.855 -79.6385 GPRESSURE: 73480 -57.5441 -5.12898 86.1546 -44.8335 194.044 88.0425 134.9 -224.495 -64.7141 PRESSAVG: 73480 18.7146 35.3133 6.73327 -48.8117 42.6721 -2.00157 30.9239 -139.934 21.6591 GPRESSAVG: 73480 12.3465 43.8791 13.8339 -54.6098 48.5459 -1.24275 31.4246 -139.452 23.1161 TIMING: 73480 CPU: 222.541, 0.00289454/step Wall: 222.541, 0.00289454/step, 0.342938 hours remaining, 204.601562 MB of memory in use. ENERGY: 73480 771.0029 2024.2208 2007.3670 106.1561 -205990.5547 17793.7537 117.7985 0.0000 34288.6404 -148881.6153 299.4512 -183170.2557 -148791.2876 299.5932 -9.1597 23.9287 556829.9003 27.6820 28.0029 PRESSURE: 73520 108.493 164.103 -168.433 74.3601 15.2018 -144.422 -65.3331 -247.971 -92.663 GPRESSURE: 73520 136.544 97.0721 -102.786 87.1624 39.2277 -191.931 -62.8786 -200.815 -24.6964 PRESSAVG: 73520 38.6197 54.0839 -53.9411 -28.4809 -52.7877 -84.7258 -16.1432 -207.618 -169.67 GPRESSAVG: 73520 37.5509 44.2543 -45.0401 -21.5259 -50.6751 -81.0339 -23.1332 -204.442 -170.643 TIMING: 73520 CPU: 222.658, 0.00293056/step Wall: 222.658, 0.00293056/step, 0.347174 hours remaining, 204.601562 MB of memory in use. ENERGY: 73520 751.0202 2020.5734 2010.1486 113.6732 -206369.2005 17930.6356 120.2889 0.0000 34506.7352 -148916.1255 301.3559 -183422.8607 -148819.1942 299.6334 10.3439 50.3584 556988.3671 -61.2793 -61.2556 PRESSURE: 73560 -105.595 191.126 -122.429 147.83 277.539 -205.454 33.9125 -153.862 -109.481 GPRESSURE: 73560 -67.5992 143.613 -67.9995 201.952 271.738 -241.652 -82.8657 -219.418 -29.5174 PRESSAVG: 73560 -48.6357 207.086 -196.604 131.376 92.5136 -128.02 -55.6929 -164.285 80.6641 GPRESSAVG: 73560 -42.5323 212.094 -199.606 133.667 84.6718 -120.493 -48.3278 -172.647 81.9611 TIMING: 73560 CPU: 222.775, 0.00294094/step Wall: 222.775, 0.00294093/step, 0.34837 hours remaining, 204.601562 MB of memory in use. ENERGY: 73560 721.6702 2024.4155 1991.3595 116.9153 -205983.3692 17774.9985 130.6884 0.0000 34228.1263 -148995.1956 298.9227 -183223.3219 -148892.7543 299.1086 20.8209 58.2071 557046.0736 41.5140 41.3669 PRESSURE: 73600 -66.0328 199.31 50.4783 198.699 -412.665 -76.698 185.474 55.7822 -285.604 GPRESSURE: 73600 0.787642 152.746 -1.83631 271.407 -362.858 -157.493 126.631 95.6077 -295.795 PRESSAVG: 73600 93.4447 91.0479 -117.969 72.7279 -62.1778 -107.316 35.7268 18.2107 -93.8178 GPRESSAVG: 73600 94.382 97.1053 -120.238 65.8287 -60.9427 -120.865 33.3629 26.5817 -95.9504 TIMING: 73600 CPU: 222.893, 0.00294046/step Wall: 222.893, 0.00294046/step, 0.348282 hours remaining, 204.601562 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: 73600 757.2935 2000.7279 1977.0595 113.5958 -205629.9332 17483.2232 126.3038 0.0000 34159.6537 -149012.0758 298.3248 -183171.7295 -148913.7847 298.6929 -254.7672 -219.2884 558197.3888 -20.8503 -20.8371 PRESSURE: 73640 58.9664 -157.745 -27.5453 -87.9657 -121.749 -160.759 -19.5452 -1.09164 -140.797 GPRESSURE: 73640 48.7431 -179.762 -4.29115 -48.2367 -51.6952 -64.4237 -114.625 -32.6515 -89.581 PRESSAVG: 73640 -8.45713 17.8578 -89.8612 60.9884 -2.31385 -123.67 -30.8795 12.937 -92.1598 GPRESSAVG: 73640 -11.3034 7.90994 -93.0994 63.054 -4.70678 -123.074 -27.1723 4.18408 -87.0191 TIMING: 73640 CPU: 223.01, 0.0029369/step Wall: 223.01, 0.0029369/step, 0.347826 hours remaining, 204.601562 MB of memory in use. ENERGY: 73640 697.1204 2093.7341 1987.3931 132.2864 -205781.1088 17601.6806 127.3590 0.0000 34169.1548 -148972.3803 298.4077 -183141.5352 -148869.4534 298.2878 -67.8600 -30.8444 557604.2295 -34.3103 -34.3431 PRESSURE: 73680 -193.333 42.0659 -44.1042 101.563 -349.097 -121.31 -80.3712 38.01 -263.058 GPRESSURE: 73680 -146.35 -0.485542 -36.9858 131.488 -337.439 -47.5033 -81.4269 -20.3254 -226.094 PRESSAVG: 73680 69.862 27.2822 -88.6286 98.1177 -53.1401 -159.784 -106.268 10.0828 -17.6621 GPRESSAVG: 73680 76.9324 19.4171 -88.9513 101.78 -54.591 -157.391 -116.301 11.328 -24.1999 TIMING: 73680 CPU: 223.127, 0.0029133/step Wall: 223.127, 0.0029133/step, 0.344999 hours remaining, 204.601562 MB of memory in use. ENERGY: 73680 758.2907 2058.0618 1964.2530 127.9699 -205780.0431 17482.5956 124.1353 0.0000 34254.4768 -149010.2600 299.1529 -183264.7368 -148923.1025 298.5272 -268.4962 -236.6276 557299.0629 -0.3134 -0.6195 PRESSURE: 73720 -200.491 -54.195 31.715 -28.032 -153.797 -53.1605 -1.8616 -29.5027 -56.8615 GPRESSURE: 73720 -139.204 -107.008 12.4643 43.7744 -125.935 39.4773 21.9803 -102.542 -40.5529 PRESSAVG: 73720 -195.588 -71.6908 103.033 -31.8211 -77.3012 -178.141 67.0402 -77.9171 109.027 GPRESSAVG: 73720 -198.092 -69.0127 106.036 -32.7816 -76.1564 -188.179 76.0853 -73.1229 112.057 TIMING: 73720 CPU: 223.244, 0.00291492/step Wall: 223.244, 0.00291492/step, 0.345159 hours remaining, 204.601562 MB of memory in use. ENERGY: 73720 778.5350 2049.7375 1988.2793 112.4625 -205974.2333 17737.8473 127.0342 0.0000 34155.5912 -149024.7463 298.2893 -183180.3375 -148927.6853 298.8924 -137.0501 -101.8974 557105.7790 -54.6205 -54.0636 PRESSURE: 73760 -53.3027 150.416 196.145 131.392 -110.275 18.348 164.262 1.34714 89.8692 GPRESSURE: 73760 43.1073 230.733 279.677 37.477 -80.045 -9.7902 147.782 12.0923 51.5261 PRESSAVG: 73760 98.7346 22.3079 180.173 22.0811 18.9216 -174.867 152.216 -190.33 47.37 GPRESSAVG: 73760 101.931 45.7913 173.79 16.8693 15.188 -157.513 155.651 -196.061 47.2619 TIMING: 73760 CPU: 223.36, 0.00291879/step Wall: 223.36, 0.00291879/step, 0.345584 hours remaining, 204.601562 MB of memory in use. ENERGY: 73760 773.1956 2031.3358 1976.8453 118.3536 -206229.9035 17910.4178 125.0146 0.0000 34299.7425 -148994.9983 299.5482 -183294.7409 -148904.7356 299.0178 -24.5696 4.8628 556646.6247 55.0088 54.7936 PRESSURE: 73800 -253.964 63.2117 -77.5026 -7.78692 -118.754 -113.236 -106.768 -204.236 -208.158 GPRESSURE: 73800 -229.163 81.7827 -62.1767 -36.206 -85.4715 -126.925 -94.0309 -161.334 -171.169 PRESSAVG: 73800 -15.6234 103.463 68.7505 42.9272 45.8736 -44.5666 47.8596 -90.9212 -67.8172 GPRESSAVG: 73800 -25.2189 96.1491 79.8454 34.1896 57.8539 -46.5406 42.2324 -83.5331 -69.6735 TIMING: 73800 CPU: 223.477, 0.0029094/step Wall: 223.477, 0.0029094/step, 0.34444 hours remaining, 204.601562 MB of memory in use. ENERGY: 73800 750.6715 2047.5806 1992.1889 110.3814 -205902.6428 17729.3003 118.9096 0.0000 34252.6221 -148900.9883 299.1367 -183153.6104 -148802.2130 299.0123 -193.6253 -161.9344 557853.1973 -12.5223 -12.3462 PRESSURE: 73840 52.4472 66.7603 82.0314 67.4955 -91.2306 115.45 14.7203 51.0237 -18.9971 GPRESSURE: 73840 55.6345 64.6164 56.9664 50.7717 -9.64341 85.8439 49.6359 105.763 1.44455 PRESSAVG: 73840 53.3088 -54.4104 79.705 -80.8448 35.9283 -0.8418 38.5859 -88.5032 -96.0261 GPRESSAVG: 73840 58.131 -61.7999 72.0395 -73.5329 36.8046 -8.75284 35.2451 -86.6157 -102.314 TIMING: 73840 CPU: 223.593, 0.0028957/step Wall: 223.593, 0.0028957/step, 0.342786 hours remaining, 204.601562 MB of memory in use. ENERGY: 73840 728.5799 2052.8427 1974.0024 109.0641 -206081.4476 17705.9904 117.0864 0.0000 34395.5804 -148998.3013 300.3852 -183393.8817 -148898.5573 299.4444 -19.2602 15.8119 558000.6476 -2.2630 -2.4596 PRESSURE: 73880 -199.328 -64.8603 239.17 -77.4693 -391.725 59.536 94.4626 12.0575 -25.1254 GPRESSURE: 73880 -220.914 -89.3808 237.726 -85.3864 -346.42 83.7677 74.9491 61.4001 30.3246 PRESSAVG: 73880 25.6188 72.6058 137.192 70.1889 -92.1637 93.9019 26.0878 40.3914 -26.8483 GPRESSAVG: 73880 21.8317 79.3198 129.726 69.7312 -92.8763 98.3718 41.8751 35.8472 -23.3412 TIMING: 73880 CPU: 223.711, 0.00295806/step Wall: 223.711, 0.00295806/step, 0.350136 hours remaining, 204.652344 MB of memory in use. ENERGY: 73880 765.4196 2060.4797 1991.8245 115.7681 -205878.9599 17565.3956 117.8344 0.0000 34248.7977 -149013.4403 299.1033 -183262.2380 -148927.3746 300.0934 -205.3931 -179.0033 558492.8346 -31.1311 -31.4620 PRESSURE: 73920 2.80977 150.683 14.2116 149.171 -372.851 -59.0983 -64.3791 -19.9474 -338.149 GPRESSURE: 73920 3.13273 20.7931 104.461 250.648 -300.972 -81.3639 -103.909 -63.7698 -299.495 PRESSAVG: 73920 -16.0547 -23.5004 157.558 -25.8837 -176.068 46.4383 31.1958 41.4482 97.1826 GPRESSAVG: 73920 -11.4196 -32.4873 154.12 -12.8495 -180.382 37.8525 25.9307 43.5887 96.9585 TIMING: 73920 CPU: 223.828, 0.00292427/step Wall: 223.828, 0.00292427/step, 0.346104 hours remaining, 204.652344 MB of memory in use. ENERGY: 73920 726.4337 2066.2666 1991.0031 113.4043 -205984.7702 17682.4192 111.5219 0.0000 34256.1882 -149037.5333 299.1678 -183293.7215 -148941.0707 299.3802 -236.0632 -199.1114 558822.0956 -31.6469 -31.6143 PRESSURE: 73960 162.813 106.659 -194.721 104.929 -315.364 116.527 -171.118 174.509 -93.1566 GPRESSURE: 73960 202.893 73.9161 -203.171 160.589 -336.331 122.684 -120.629 206.186 -9.89432 PRESSAVG: 73960 134.727 101.174 -26.0742 99.3089 -98.6142 89.4349 -53.7647 143.827 -34.1693 GPRESSAVG: 73960 133.04 111.219 -15.7576 87.9802 -99.3757 90.6274 -50.5708 148.029 -33.0239 TIMING: 73960 CPU: 223.946, 0.00294298/step Wall: 223.946, 0.00294298/step, 0.348285 hours remaining, 204.652344 MB of memory in use. ENERGY: 73960 711.8812 2040.5622 1999.9331 118.8725 -205932.3561 17855.0044 127.1726 0.0000 33967.6024 -149111.3278 296.6475 -183078.9301 -149018.6629 298.3981 -81.9023 -47.7776 557845.1085 0.6477 0.2133 PRESSURE: 74000 -9.74776 -99.9066 90.1177 -63.9819 -383.35 70.9284 230.147 164.497 -6.04956 GPRESSURE: 74000 11.7806 -122.749 28.6231 48.5062 -350.792 128.309 247.88 173.887 33.2982 PRESSAVG: 74000 139.149 -99.562 -7.77278 -90.1086 -151.136 28.1583 77.5404 112.899 -40.523 GPRESSAVG: 74000 144.187 -111.068 -6.41861 -80.6749 -152.558 34.8903 75.6934 113.617 -43.8881 TIMING: 74000 CPU: 224.064, 0.00296899/step Wall: 224.064, 0.00296899/step, 0.35133 hours remaining, 204.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74000 729.4511 2060.0178 1984.7604 109.7912 -206091.1650 17664.3312 131.0119 0.0000 34292.8609 -149118.9404 299.4881 -183411.8013 -149032.3115 298.2350 -133.0492 -101.9044 556526.0337 -17.5036 -17.4197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE Equilibration.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 161.795 -9.03241 -109.608 3.95469 -50.9505 -52.6902 49.2994 52.0572 53.2186 GPRESSURE: 74040 228.135 -9.57942 -168.389 -0.337069 -30.3399 -61.516 111.073 9.92392 75.7242 PRESSAVG: 74040 130.63 -46.3959 -29.0595 -17.6783 -178.604 34.2331 128.617 117.234 140.753 GPRESSAVG: 74040 122.983 -35.3159 -27.4264 -33.1879 -173.661 31.1735 117.05 103.906 144.875 TIMING: 74040 CPU: 224.521, 0.0114276/step Wall: 224.521, 0.0114276/step, 1.35213 hours remaining, 204.652344 MB of memory in use. ENERGY: 74040 689.4664 2084.8108 1988.1216 110.2589 -206379.2757 18009.2225 116.2535 0.0000 34206.7948 -149174.3471 298.7364 -183381.1419 -149081.7723 299.2789 54.6878 91.1730 555798.6966 30.9261 31.3992 PRESSURE: 74080 400.859 4.55311 21.5319 17.2215 202.71 -52.4605 75.237 41.4827 158.82 GPRESSURE: 74080 449.107 -21.6177 20.9904 50.1075 269.535 -82.8709 122.604 19.0912 151.005 PRESSAVG: 74080 256.168 -62.8999 -89.3859 -53.4032 45.4954 -92.1352 26.1293 1.94652 -87.4015 GPRESSAVG: 74080 256.678 -65.0159 -89.3289 -49.2615 42.6799 -91.5046 35.2494 5.86554 -85.4296 TIMING: 74080 CPU: 224.637, 0.00289917/step Wall: 224.637, 0.00289917/step, 0.343004 hours remaining, 204.652344 MB of memory in use. ENERGY: 74080 723.8214 2002.7279 1986.8561 114.8639 -206884.3014 18416.7900 105.7358 0.0000 34240.4442 -149293.0620 299.0303 -183533.5062 -149197.1706 299.5075 254.1296 289.8822 555653.4439 71.4206 71.3095 PRESSURE: 74120 -123.031 -105.819 74.6006 -66.9146 105.539 30.6023 18.669 66.6551 192.491 GPRESSURE: 74120 -49.7372 -73.5498 75.9832 -63.1445 127.586 18.4736 12.3145 130.08 195.855 PRESSAVG: 74120 24.192 -19.5732 48.4518 17.3975 -85.8488 39.4322 42.2249 120.535 51.7976 GPRESSAVG: 74120 22.6478 -24.3353 42.864 25.7684 -80.7794 33.1177 35.0537 123.287 49.0875 TIMING: 74120 CPU: 224.755, 0.00293796/step Wall: 224.755, 0.00293796/step, 0.34756 hours remaining, 204.652344 MB of memory in use. ENERGY: 74120 787.4416 2010.4231 1990.3938 99.8517 -206732.1506 18109.7735 113.7123 0.0000 34358.6295 -149261.9251 300.0625 -183620.5547 -149172.4768 299.2253 58.3330 91.2346 556435.6346 -3.2864 -3.0147 PRESSURE: 74160 68.84 8.23577 17.0765 16.6411 -204.793 -64.041 -34.3518 -60.0873 21.6181 GPRESSURE: 74160 109.706 40.2366 14.786 44.2447 -180.938 -37.7331 -99.8513 -143.19 49.0755 PRESSAVG: 74160 74.4912 19.6769 108.857 39.7203 5.38635 -4.93085 55.034 1.58511 33.9452 GPRESSAVG: 74160 80.7469 23.2303 108.188 39.4448 1.80703 5.57661 64.5728 -8.7554 32.2113 TIMING: 74160 CPU: 224.872, 0.00291876/step Wall: 224.872, 0.00291876/step, 0.345257 hours remaining, 204.652344 MB of memory in use. ENERGY: 74160 742.8943 2008.9950 2013.7804 103.8385 -205990.5975 17759.5883 114.0283 0.0000 33903.6780 -149343.7948 296.0893 -183247.4727 -149249.1725 298.5685 -38.1116 -7.3857 557593.7271 37.9409 38.2551 PRESSURE: 74200 -121.179 30.5555 40.651 48.952 -121.218 115.98 -2.84847 174.372 15.0887 GPRESSURE: 74200 -92.2971 -45.5496 83.6118 78.1729 -102.362 173.623 4.179 133.405 53.6452 PRESSAVG: 74200 14.3052 -79.741 41.1427 -62.9169 -132.922 41.2796 -5.25138 75.3593 76.459 GPRESSAVG: 74200 16.8672 -90.7035 34.2112 -62.6949 -135.769 50.6876 -8.52136 72.2016 75.7083 TIMING: 74200 CPU: 224.989, 0.0029352/step Wall: 224.989, 0.0029352/step, 0.347169 hours remaining, 204.652344 MB of memory in use. ENERGY: 74200 701.4090 1935.6770 1986.0435 113.5408 -206003.9251 17595.0733 111.9423 0.0000 34234.0600 -149326.1793 298.9746 -183560.2393 -149229.4693 297.2978 -75.7692 -47.0047 556727.9646 -14.0526 -14.3979 PRESSURE: 74240 -94.4857 57.4284 -217.169 92.6427 -13.6603 217.779 -196.018 247.876 -427.65 GPRESSURE: 74240 -42.2248 15.8394 -269.293 177.216 37.0093 239.108 -213.472 286.593 -425.981 PRESSAVG: 74240 -43.1632 16.1429 -84.3768 42.4153 27.8679 128.574 -96.9865 163.734 -110.805 GPRESSAVG: 74240 -46.7981 27.3866 -70.9302 47.303 32.7539 113.264 -100.389 172.276 -112.299 TIMING: 74240 CPU: 225.106, 0.00292328/step Wall: 225.106, 0.00292328/step, 0.345727 hours remaining, 204.652344 MB of memory in use. ENERGY: 74240 741.4838 2048.4657 2002.2742 116.7081 -206053.3761 17650.7333 114.8900 0.0000 34112.1843 -149266.6368 297.9102 -183378.8210 -149172.0828 298.0917 -178.5988 -143.7322 557058.9118 -42.0333 -42.1143 PRESSURE: 74280 9.29476 81.5345 114.415 143.185 209.093 68.0736 94.5103 52.0556 27.5896 GPRESSURE: 74280 67.4271 49.7562 130.498 97.0685 185.557 40.8705 146.103 71.5135 89.03 PRESSAVG: 74280 94.5731 124.46 -4.5462 170.314 -11.4878 76.2374 -2.58809 88.5391 -161.784 GPRESSAVG: 74280 88.9444 121.033 -11.4314 169.098 -11.0002 72.9325 -1.42239 84.6862 -155.576 TIMING: 74280 CPU: 225.223, 0.00293638/step Wall: 225.223, 0.00293638/step, 0.347243 hours remaining, 204.652344 MB of memory in use. ENERGY: 74280 704.8724 2050.0127 2006.0368 109.7659 -206456.6931 18005.4189 114.6443 0.0000 34262.4748 -149203.4674 299.2227 -183465.9422 -149113.0800 299.1920 81.9925 114.0048 556319.1438 -26.2330 -25.8774 PRESSURE: 74320 54.1531 -40.2096 -16.467 14.1246 -55.434 -94.1729 -46.9133 -97.4154 9.69104 GPRESSURE: 74320 137.623 6.92354 -149.316 43.6909 22.7474 -120.93 -53.8232 -30.9169 -49.4535 PRESSAVG: 74320 32.261 12.8026 70.4977 62.5888 47.9783 -24.2718 49.0891 -29.391 -48.0982 GPRESSAVG: 74320 37.5112 18.9269 75.3216 58.4601 39.0033 -20.1264 52.622 -16.7145 -44.2185 TIMING: 74320 CPU: 225.34, 0.00290224/step Wall: 225.34, 0.00290224/step, 0.343173 hours remaining, 204.652344 MB of memory in use. ENERGY: 74320 725.3595 2041.5367 1985.6343 120.2851 -206258.3974 17853.0606 111.4899 0.0000 34284.6918 -149136.3394 299.4167 -183421.0312 -149039.2452 299.4573 2.8034 36.9721 556177.5552 10.7137 10.7653 PRESSURE: 74360 199.132 14.3262 -15.5584 61.6966 296.15 -126.443 -9.31929 -166.717 365.92 GPRESSURE: 74360 297.447 70.583 34.513 71.0926 293.01 -68.4803 38.3725 -163.984 378.144 PRESSAVG: 74360 -68.4383 105.955 -81.0299 164.302 55.5903 -57.9763 -101.037 -71.2026 -89.816 GPRESSAVG: 74360 -71.4468 104.763 -81.9532 154.516 67.5286 -68.9864 -100.679 -80.8475 -98.2753 TIMING: 74360 CPU: 225.455, 0.00288585/step Wall: 225.455, 0.00288585/step, 0.341204 hours remaining, 204.652344 MB of memory in use. ENERGY: 74360 727.4686 2044.8125 1962.7618 111.5537 -206453.9328 18144.8234 107.5455 0.0000 34250.0532 -149104.9141 299.1142 -183354.9673 -149007.8163 298.4204 287.0672 322.8667 555358.8597 -34.2213 -34.0645 PRESSURE: 74400 95.9688 85.0268 -193.382 85.1374 155.758 153.101 -56.3874 82.5499 247.963 GPRESSURE: 74400 178.326 65.53 -244.63 69.5149 149.022 140.265 -38.7779 148.706 271.441 PRESSAVG: 74400 -2.55282 -30.4522 -10.4325 -7.36893 -40.0005 46.4621 61.7898 -11.151 44.4936 GPRESSAVG: 74400 -2.13033 -32.8279 -5.5859 2.60456 -48.0738 55.6942 54.2546 -10.7999 52.2265 TIMING: 74400 CPU: 225.572, 0.00291308/step Wall: 225.572, 0.00291308/step, 0.344391 hours remaining, 204.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74400 755.6007 2037.9854 1980.0147 124.5932 -206483.5792 18112.1683 116.0528 0.0000 34350.4856 -149006.6786 299.9913 -183357.1642 -148918.6743 298.7955 166.5632 199.5964 556110.2153 0.6468 0.6741 PRESSURE: 74440 -171.104 64.6734 18.1224 64.8599 12.292 -51.9269 210.69 -75.6983 -66.3964 GPRESSURE: 74440 -155.372 114.248 51.5814 -1.322 44.9073 -10.7603 180.251 -126.305 -3.1493 PRESSAVG: 74440 -18.4082 54.2022 -107.725 53.978 -71.2836 28.8046 62.8945 -28.5666 102.35 GPRESSAVG: 74440 -14.9052 53.485 -109.394 50.7026 -70.0187 33.0549 57.6612 -26.4296 96.1496 TIMING: 74440 CPU: 225.686, 0.00287356/step Wall: 225.686, 0.00287356/step, 0.339687 hours remaining, 204.652344 MB of memory in use. ENERGY: 74440 743.1166 1975.8770 1972.6871 107.4819 -205942.9058 17651.2251 112.7006 0.0000 34348.9173 -149030.9002 299.9776 -183379.8175 -148928.8542 299.7711 -75.0694 -37.8715 555674.4353 4.2195 3.7419 PRESSURE: 74480 -98.6208 -115.781 -94.9754 -148.465 -274.933 147.035 111.575 120.157 -146.411 GPRESSURE: 74480 -42.6884 -93.0291 -152.552 -150.349 -261.383 160.55 127.251 133.259 -112.851 PRESSAVG: 74480 4.74088 -116.99 -77.661 -144.519 -74.3408 5.0929 136.526 -21.9589 53.2568 GPRESSAVG: 74480 7.67906 -116.12 -70.9531 -146.733 -76.6796 1.33912 138.593 -19.2086 53.0931 TIMING: 74480 CPU: 225.803, 0.00292131/step Wall: 225.803, 0.00292131/step, 0.345299 hours remaining, 204.652344 MB of memory in use. ENERGY: 74480 754.4700 2017.9937 1984.6244 112.3086 -205902.5262 17562.0170 120.4191 0.0000 34361.6989 -148988.9946 300.0893 -183350.6935 -148895.9979 299.1724 -173.3217 -138.9743 556188.2519 -5.4477 -5.3025 PRESSURE: 74520 -286.954 -104.044 -232.118 -124.602 -159.925 28.1728 -77.8553 17.5077 35.351 GPRESSURE: 74520 -305.253 -127.457 -246.704 -122.477 -93.7019 9.88822 -158.19 -20.4744 88.2901 PRESSAVG: 74520 -66.2579 -108.209 -214.243 -131.016 3.2825 126.681 -23.4387 114.118 141.717 GPRESSAVG: 74520 -67.4316 -113.706 -223.573 -124.384 4.31731 133.013 -20.6512 109.776 141.048 TIMING: 74520 CPU: 225.92, 0.00292071/step Wall: 225.92, 0.00292072/step, 0.345196 hours remaining, 204.652344 MB of memory in use. ENERGY: 74520 752.5966 2042.0780 1944.8434 117.5276 -205554.7779 17558.4404 123.1104 0.0000 34096.7967 -148919.3849 297.7758 -183016.1816 -148827.9225 299.2855 -137.1760 -103.5549 556384.8771 26.2471 25.9780 PRESSURE: 74560 -3.90045 -53.7929 -146.499 -105.985 79.8422 61.5058 -26.6126 -1.1626 -13.8519 GPRESSURE: 74560 97.9561 -45.2732 -147.712 -92.6066 109.076 69.8376 -38.0371 40.2419 -38.6977 PRESSAVG: 74560 -15.7297 -45.4865 -126.231 -81.3664 0.528855 110.707 7.69784 67.4276 -50.0278 GPRESSAVG: 74560 -19.4406 -36.3811 -122.161 -94.0961 8.98246 108.475 9.3995 61.9806 -55.2259 TIMING: 74560 CPU: 226.036, 0.00290277/step Wall: 226.036, 0.00290277/step, 0.343043 hours remaining, 204.652344 MB of memory in use. ENERGY: 74560 697.5006 2068.8492 1983.3489 114.0821 -205694.8385 17557.5714 114.8774 0.0000 34115.5866 -149043.0224 297.9399 -183158.6090 -148945.2901 298.5047 20.6966 56.1114 556161.4101 -21.7429 -21.8947 PRESSURE: 74600 136.946 -122.903 73.8607 -116.754 196.47 -21.237 118.358 -9.65281 -71.7126 GPRESSURE: 74600 85.0437 -61.629 124.349 -59.3984 322.682 48.1545 98.9787 80.3835 -52.6848 PRESSAVG: 74600 20.8774 -22.2284 30.5425 -47.6373 122.462 50.3993 98.2828 16.4994 -6.41803 GPRESSAVG: 74600 17.3451 -34.1875 25.057 -20.8221 121.899 50.0525 96.3673 17.0524 -3.42411 TIMING: 74600 CPU: 226.152, 0.00289265/step Wall: 226.152, 0.00289265/step, 0.341815 hours remaining, 204.652344 MB of memory in use. ENERGY: 74600 684.2690 2059.2898 2000.9340 114.7061 -206311.6173 17867.8608 109.1666 0.0000 34427.1218 -149048.2693 300.6606 -183475.3910 -148957.2338 299.3517 87.2343 118.3471 554932.3347 45.6404 45.2733 PRESSURE: 74640 -111.987 -59.9409 34.7692 -3.65977 8.85561 -23.8545 56.1712 -5.47535 -83.5209 GPRESSURE: 74640 -61.9696 -71.7362 31.7253 48.4748 44.3213 -71.1152 -20.2201 16.729 -62.8421 PRESSAVG: 74640 104.478 -123.438 -31.8625 -85.8934 -18.2323 43.4633 0.593438 71.6098 -181.433 GPRESSAVG: 74640 108.88 -110.999 -32.8382 -95.7453 -23.6906 38.1613 -2.07882 72.3619 -180.5 TIMING: 74640 CPU: 226.268, 0.00290208/step Wall: 226.268, 0.00290208/step, 0.342897 hours remaining, 204.652344 MB of memory in use. ENERGY: 74640 731.5321 2086.1180 1976.5254 107.8522 -206029.9706 17638.3886 112.1582 0.0000 34359.8448 -149017.5512 300.0731 -183377.3961 -148926.3340 299.4943 -62.2174 -26.8301 555104.0620 -31.7290 -31.7702 PRESSURE: 74680 16.8993 226.1 -38.5491 258.991 23.5707 -56.466 -37.8096 -55.0647 -159.333 GPRESSURE: 74680 -21.0301 258.67 -16.8088 255.078 101.274 -81.1927 -22.5227 -82.0522 -101.445 PRESSAVG: 74680 -31.0777 120.587 -64.7571 161.16 129.578 -60.4265 -46.3438 -57.4463 -124.45 GPRESSAVG: 74680 -25.2727 117.978 -64.3736 152.421 125.757 -60.2281 -36.197 -49.8438 -124.788 TIMING: 74680 CPU: 226.383, 0.0028824/step Wall: 226.383, 0.0028824/step, 0.34054 hours remaining, 204.652344 MB of memory in use. ENERGY: 74680 715.2718 2032.5070 1970.9373 117.4348 -206136.3135 17708.6227 103.2111 0.0000 34371.2279 -149117.1008 300.1725 -183488.3287 -149025.5489 299.0999 -39.6211 -7.0669 555640.6411 -8.6498 -8.1012 PRESSURE: 74720 -7.34346 -79.5265 26.5212 -42.1026 13.4324 27.7821 -2.31488 9.28222 45.9037 GPRESSURE: 74720 75.319 -20.4321 20.7623 -28.1474 38.1009 37.7286 97.7304 -11.3279 28.332 PRESSAVG: 74720 27.076 92.8772 -38.4148 131.186 -12.4317 96.4079 -52.4293 83.4417 12.81 GPRESSAVG: 74720 23.551 92.1733 -39.7723 139.826 -13.5509 106.6 -54.2333 76.6925 16.3499 TIMING: 74720 CPU: 226.499, 0.00289825/step Wall: 226.499, 0.00289825/step, 0.34238 hours remaining, 204.652344 MB of memory in use. ENERGY: 74720 752.7679 2073.1900 1968.6365 115.6464 -206194.4522 17820.8667 121.0073 0.0000 34267.8296 -149074.5080 299.2695 -183342.3376 -148981.7131 300.0064 17.3309 47.2506 555398.1928 9.1514 8.7833 PRESSURE: 74760 -148.112 -136.962 39.4314 -131.835 -91.4188 -21.3439 -23.4743 -48.6399 37.5864 GPRESSURE: 74760 -107.456 -181.059 80.6217 -79.5023 -87.3889 -62.6754 -21.0861 18.8521 98.4036 PRESSAVG: 74760 -80.3502 18.0081 3.84737 48.2471 70.3047 81.6198 -42.5546 54.0192 6.37834 GPRESSAVG: 74760 -83.0419 15.1536 7.03813 43.4657 70.2781 73.8687 -47.3937 57.1367 9.97907 TIMING: 74760 CPU: 226.615, 0.00289711/step Wall: 226.615, 0.00289711/step, 0.342213 hours remaining, 204.652344 MB of memory in use. ENERGY: 74760 743.5646 2084.7708 2001.8460 102.4030 -206409.5617 17886.1016 124.4264 0.0000 34379.5622 -149086.8870 300.2453 -183466.4492 -148986.2677 299.1255 -67.3148 -32.1470 555429.0104 -1.2224 -0.9282 PRESSURE: 74800 256.795 156.339 198.035 112.291 -341.174 29.048 26.4679 110.779 260.36 GPRESSURE: 74800 295.087 171.512 248.203 160.018 -242.453 75.4257 20.7565 99.0107 207.688 PRESSAVG: 74800 59.739 81.0341 191.532 64.4811 -188.31 36.4749 87.2733 65.5909 188.812 GPRESSAVG: 74800 64.3254 82.9956 183.261 56.1891 -187.715 32.9306 92.1271 70.7573 184.438 TIMING: 74800 CPU: 226.733, 0.00294441/step Wall: 226.733, 0.00294442/step, 0.347768 hours remaining, 204.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 74800 687.8907 2086.2514 1978.2872 100.6735 -206211.5603 17780.7383 131.4273 0.0000 34432.5964 -149013.6956 300.7084 -183446.2920 -148929.6279 300.5396 58.6600 86.7738 556249.5453 20.0803 20.3496 PRESSURE: 74840 63.9853 100.605 119.635 59.4295 -95.0556 -107.758 -97.3963 13.7994 -164.617 GPRESSURE: 74840 69.9567 73.8901 113.615 75.9075 -39.0634 -75.6451 -79.4935 89.5925 -130.519 PRESSAVG: 74840 35.1912 112.681 187.864 64.67 -125.286 -15.9242 -19.9674 79.8873 -135.438 GPRESSAVG: 74840 28.651 105.665 196.274 78.8638 -121.274 -13.5927 -24.6874 75.9798 -132.261 TIMING: 74840 CPU: 226.85, 0.00292288/step Wall: 226.85, 0.00292288/step, 0.345192 hours remaining, 204.652344 MB of memory in use. ENERGY: 74840 734.5675 2050.7705 1994.4663 127.6801 -206118.3729 17725.0712 123.7141 0.0000 34354.6426 -149007.4607 300.0276 -183362.1033 -148920.1319 299.9860 -65.2290 -33.2085 557041.5488 -75.1777 -74.9612 PRESSURE: 74880 404.128 109.608 312.637 78.2402 254.503 103.585 173.689 159.869 197.981 GPRESSURE: 74880 373.925 121.127 300.936 76.5211 320.792 59.2699 236.191 128.532 255.635 PRESSAVG: 74880 106.995 92.3101 157.062 55.8126 63.9424 -177.694 -13.2894 -72.5872 -26.5587 GPRESSAVG: 74880 108.035 90.4637 144.495 56.496 60.8764 -172.652 0.811228 -65.7277 -24.3623 TIMING: 74880 CPU: 226.967, 0.00293752/step Wall: 226.967, 0.00293753/step, 0.346889 hours remaining, 204.652344 MB of memory in use. ENERGY: 74880 681.8314 2060.9516 2011.0788 113.9838 -206350.4916 18057.4775 120.2835 0.0000 34323.4619 -148981.4230 299.7553 -183304.8849 -148879.4696 299.9485 285.5374 316.7837 556280.3255 48.1263 48.1830 PRESSURE: 74920 200.765 45.8275 189.189 28.5083 172.491 -139.483 91.3198 -177.556 58.7867 GPRESSURE: 74920 230.069 97.1105 232.618 -13.6475 196.423 -167.081 67.8507 -159.616 101.251 PRESSAVG: 74920 -79.3366 111.268 184.878 78.9083 60.4831 -61.0952 62.7553 -55.9829 135.473 GPRESSAVG: 74920 -78.899 121.526 195.176 67.7175 64.6535 -63.2123 57.9294 -61.8016 130.637 TIMING: 74920 CPU: 227.084, 0.00290693/step Wall: 227.084, 0.00290693/step, 0.343244 hours remaining, 204.652344 MB of memory in use. ENERGY: 74920 673.9464 2064.6832 1989.8151 99.5779 -205994.3228 17660.8820 102.9513 0.0000 34444.5609 -148957.9059 300.8129 -183402.4668 -148863.7707 300.0385 144.0144 175.9143 556575.4878 38.8730 38.7971 PRESSURE: 74960 143.655 75.8229 27.4567 122.285 -0.421187 -28.4002 35.3847 -84.3693 -64.9168 GPRESSURE: 74960 175.592 78.2345 40.3901 113.081 -6.52491 -95.8638 2.54839 -25.6206 13.8459 PRESSAVG: 74960 117.667 37.5808 33.6639 62.9879 23.6034 -62.9859 6.72664 -117.182 -68.6776 GPRESSAVG: 74960 120.74 34.4407 32.4271 62.0625 18.654 -67.4741 3.63816 -120 -67.5761 TIMING: 74960 CPU: 227.202, 0.00296407/step Wall: 227.202, 0.00296407/step, 0.349958 hours remaining, 204.652344 MB of memory in use. ENERGY: 74960 734.0088 2059.0627 1997.7240 123.4046 -205923.3318 17837.0833 108.4198 0.0000 34186.9223 -148876.7064 298.5629 -183063.6287 -148788.4234 299.4887 26.1058 60.9710 557464.3185 24.1976 23.9395 PRESSURE: 75000 -246.334 -75.3405 -73.707 -29.065 176.319 -76.7482 -90.3355 -100.529 176.602 GPRESSURE: 75000 -253.517 -116.354 -56.4041 28.87 266.091 -85.6675 -122.002 -33.6131 190.056 PRESSAVG: 75000 31.5589 57.2531 -38.8797 106.364 39.1522 -49.7723 -45.971 -83.455 -62.4682 GPRESSAVG: 75000 29.7949 56.1861 -30.8703 107.676 46.7382 -50.3954 -47.7083 -76.0245 -68.7516 TIMING: 75000 CPU: 227.32, 0.00294291/step Wall: 227.32, 0.00294291/step, 0.347427 hours remaining, 204.652344 MB of memory in use. ENERGY: 75000 713.6040 2081.4985 1978.8722 106.1324 -206099.9579 17799.6211 119.5116 0.0000 34393.6947 -148907.0234 300.3687 -183300.7181 -148815.2414 299.7224 35.5289 67.5432 557081.4624 2.7476 2.5938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75040 -121.954 98.5036 -134.477 128.783 -104.058 57.2281 -183.971 86.3945 -179.875 GPRESSURE: 75040 -110.024 102.908 -143.224 89.2216 -96.8085 89.9442 -228.481 85.5999 -107.917 PRESSAVG: 75040 -58.3451 -22.377 -45.4893 25.1923 214.246 -63.9734 -69.8557 -54.4369 -99.0049 GPRESSAVG: 75040 -64.919 -19.7165 -58.9243 23.5662 209.78 -69.0258 -60.3685 -44.199 -89.6345 TIMING: 75040 CPU: 227.716, 0.00991097/step Wall: 227.716, 0.00991097/step, 1.16994 hours remaining, 204.652344 MB of memory in use. ENERGY: 75040 712.1386 2008.7886 2000.9860 110.6017 -205958.9994 17719.3809 124.1694 0.0000 34287.9745 -148994.9595 299.4454 -183282.9340 -148904.2543 299.3199 -135.2956 -104.9162 556914.9500 18.9652 18.4087 PRESSURE: 75080 141.482 -127.94 -23.3324 -164.577 194.159 -63.8153 -18.7544 -45.9679 -324.407 GPRESSURE: 75080 134.672 -157.175 27.6494 -178.586 267.65 -47.8701 -40.5218 -102.251 -286.221 PRESSAVG: 75080 0.561245 -38.1454 -5.97838 -41.816 5.52191 -20.2746 -39.2666 20.3057 -20.3377 GPRESSAVG: 75080 7.43624 -41.2104 -9.45341 -33.7497 7.95678 -12.3048 -45.3654 7.45242 -29.3077 TIMING: 75080 CPU: 227.832, 0.00288848/step Wall: 227.832, 0.00288848/step, 0.340937 hours remaining, 204.652344 MB of memory in use. ENERGY: 75080 729.7432 2060.7317 1997.5395 100.1384 -206161.0579 17817.1276 119.9128 0.0000 34359.3238 -148976.5410 300.0685 -183335.8647 -148880.9649 299.7579 3.7447 38.7003 556701.6532 -4.7515 -4.6382 PRESSURE: 75120 -70.0031 64.3412 -42.7132 25.4082 -142.931 38.8213 -10.4006 4.09822 -21.6352 GPRESSURE: 75120 -22.092 -61.3332 -10.0843 134.138 -94.8841 -76.737 -7.23011 96.3605 -25.7374 PRESSAVG: 75120 25.8456 79.6936 17.1005 34.1291 17.943 -26.4243 50.3865 -52.8565 49.8107 GPRESSAVG: 75120 18.5052 75.2337 21.5368 32.7594 21.2467 -29.6697 46.9471 -57.105 54.74 TIMING: 75120 CPU: 227.949, 0.00292166/step Wall: 227.949, 0.00292166/step, 0.344821 hours remaining, 204.652344 MB of memory in use. ENERGY: 75120 711.1352 2056.2963 1993.8312 106.0693 -206040.6282 17851.9679 132.5357 0.0000 34230.7023 -148958.0903 298.9452 -183188.7926 -148856.2965 299.7599 -78.1898 -47.5712 557115.4511 31.1998 31.4973 PRESSURE: 75160 106.42 136.662 129.193 121.337 -270.315 -107.648 114.556 -150.672 30.522 GPRESSURE: 75160 149.269 258.176 173.485 68.9207 -232.138 -158.633 138.35 -113.675 57.1436 PRESSAVG: 75160 -57.0782 -90.0921 -59.3306 -108.394 5.78805 -80.3072 -50.8797 -116.393 102.36 GPRESSAVG: 75160 -46.2548 -82.4278 -48.318 -107.592 -5.57251 -80.8658 -55.1993 -107.836 103.605 TIMING: 75160 CPU: 228.066, 0.00292759/step Wall: 228.066, 0.00292759/step, 0.345488 hours remaining, 204.652344 MB of memory in use. ENERGY: 75160 756.5644 1989.9087 2004.1305 103.8970 -206054.2539 17835.5955 125.0922 0.0000 34326.4603 -148912.6054 299.7815 -183239.0657 -148810.5623 299.5168 -44.4576 -8.5751 557280.8976 17.0232 17.2594 PRESSURE: 75200 -199.079 65.1019 116.69 69.6344 -51.8205 130.17 62.6278 27.1873 -176.882 GPRESSURE: 75200 -173.729 18.8782 71.1586 96.3466 23.0281 137.352 58.2232 -3.15863 -182.999 PRESSAVG: 75200 96.2007 115.869 69.2483 100.358 -51.6014 -30.3072 39.3334 -112.012 -104.964 GPRESSAVG: 75200 92.334 116.906 54.9797 100.063 -49.8955 -28.4071 42.7767 -109.922 -102.725 TIMING: 75200 CPU: 228.182, 0.0029007/step Wall: 228.182, 0.00290069/step, 0.342282 hours remaining, 204.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75200 732.1470 2087.5729 1970.3377 107.4272 -205926.5781 17552.1519 122.6475 0.0000 34577.2117 -148777.0821 301.9714 -183354.2938 -148680.4750 300.1996 -142.5937 -111.2335 557128.1326 -20.1217 -20.0954 PRESSURE: 75240 -82.1596 -60.7363 72.433 -58.4468 -153.637 -50.3489 48.7127 -84.567 120.581 GPRESSURE: 75240 31.6969 -70.6893 73.6889 -20.6599 -130.14 -58.8518 61.1133 -112.943 82.8562 PRESSAVG: 75240 -62.6626 -98.4448 64.974 -86.6347 6.01153 -22.118 5.47831 -97.9575 0.276686 GPRESSAVG: 75240 -60.6599 -108.399 74.2454 -86.7171 12.0651 -14.9729 4.18334 -109.798 -6.49015 TIMING: 75240 CPU: 228.299, 0.00293239/step Wall: 228.299, 0.0029324/step, 0.34599 hours remaining, 204.652344 MB of memory in use. ENERGY: 75240 735.3553 2053.2182 1983.2799 108.6355 -205965.5440 17732.5625 114.4527 0.0000 34425.2737 -148812.7661 300.6445 -183238.0398 -148718.6578 300.0697 -38.4052 -5.1955 557023.9298 -18.7914 -18.3616 PRESSURE: 75280 127.649 -122.623 -64.7121 -143.468 125.254 99.4428 -73.9047 49.0451 -146.73 GPRESSURE: 75280 174.279 -76.4594 -24.9351 -90.0023 139.366 129.95 -37.6488 -28.5538 -106.073 PRESSAVG: 75280 21.8672 -37.5981 -46.0406 -42.5054 93.4019 -5.53154 -54.9448 -51.7474 -36.1092 GPRESSAVG: 75280 15.7591 -26.7395 -41.2129 -36.9072 96.0198 -9.55628 -45.5597 -45.5104 -34.7949 TIMING: 75280 CPU: 228.417, 0.00294902/step Wall: 228.417, 0.00294902/step, 0.347919 hours remaining, 204.652344 MB of memory in use. ENERGY: 75280 755.7932 2081.2441 1990.7055 114.9882 -206045.1489 17802.4636 108.6097 0.0000 34464.2080 -148727.1365 300.9845 -183191.3446 -148633.4147 299.7111 35.3908 69.1907 555890.6158 26.3866 25.6613 PRESSURE: 75320 -351.883 8.99816 56.7659 16.7356 -293.949 28.8024 6.09514 -6.29307 -93.9971 GPRESSURE: 75320 -313.681 -49.4226 33.4787 8.23541 -186.116 149.137 48.1617 -95.8414 -150.913 PRESSAVG: 75320 -68.2717 -73.6179 15.9114 -83.6037 -56.0015 53.1609 -3.52784 6.5602 50.7955 GPRESSAVG: 75320 -64.9006 -78.251 11.5146 -83.1855 -59.2864 50.243 -9.61741 2.53358 50.5378 TIMING: 75320 CPU: 228.534, 0.00291284/step Wall: 228.534, 0.00291284/step, 0.343618 hours remaining, 204.652344 MB of memory in use. ENERGY: 75320 753.1190 2062.9464 1976.7064 121.0413 -205618.7676 17453.3582 108.7854 0.0000 34362.8528 -148779.9582 300.0993 -183142.8109 -148682.5231 300.7252 -246.6100 -216.9031 557094.7527 -24.4926 -24.5497 PRESSURE: 75360 51.5567 49.8852 103.229 44.9474 -359.018 -76.664 86.5228 -117.413 -329.606 GPRESSURE: 75360 89.045 31.1037 86.4177 64.3619 -379.128 -127.049 84.9318 -105.539 -249.182 PRESSAVG: 75360 102.444 -43.8677 83.9121 -33.5241 -97.7616 29.7461 49.3838 0.484068 -27.3486 GPRESSAVG: 75360 100.074 -43.0879 91.9517 -30.1798 -97.7658 29.3291 51.4176 2.45788 -25.6313 TIMING: 75360 CPU: 228.651, 0.00293892/step Wall: 228.651, 0.00293892/step, 0.346662 hours remaining, 204.652344 MB of memory in use. ENERGY: 75360 729.0288 2066.0152 1998.3921 122.9471 -205647.9481 17527.8370 113.7821 0.0000 34282.9995 -148806.9463 299.4020 -183089.9458 -148704.8336 300.1784 -212.3556 -179.7548 557226.2928 -7.5554 -7.7743 PRESSURE: 75400 171.524 -46.1011 -42.0134 -84.3441 -146.218 2.67556 -73.4199 14.1404 -342.054 GPRESSURE: 75400 221.069 -106.392 -89.8479 -9.78402 -91.5355 60.9079 67.5758 -1.58564 -347.783 PRESSAVG: 75400 236.197 124.406 19.5997 101.501 -56.5891 34.1177 6.94192 25.8314 -92.1194 GPRESSAVG: 75400 233.703 126.565 9.97097 95.9506 -53.7344 46.8798 4.44676 18.5125 -92.7329 TIMING: 75400 CPU: 228.769, 0.00294669/step Wall: 228.769, 0.00294669/step, 0.347546 hours remaining, 204.652344 MB of memory in use. ENERGY: 75400 729.2244 2061.1260 1970.3595 119.8924 -205671.1987 17435.5683 113.3013 0.0000 34365.2897 -148876.4371 300.1206 -183241.7267 -148774.3472 300.4035 -105.5824 -72.7499 557109.8362 29.1627 29.0785 PRESSURE: 75440 0.132734 -75.1547 81.7171 -124.918 40.14 -90.2074 65.99 -162.09 -149.209 GPRESSURE: 75440 3.43008 -48.0641 44.5031 -78.6442 79.9325 5.33451 119.408 -241.582 -91.2154 PRESSAVG: 75440 51.6226 10.0632 44.3236 -40.3201 53.7303 20.3689 31.8963 -16.4316 -84.6779 GPRESSAVG: 75440 55.48 17.057 44.7949 -45.6914 57.8321 6.57387 38.8632 -5.70287 -93.4154 TIMING: 75440 CPU: 228.886, 0.0029201/step Wall: 228.886, 0.00292011/step, 0.344378 hours remaining, 204.652344 MB of memory in use. ENERGY: 75440 733.5817 2085.7595 1964.4076 120.2870 -205824.3723 17735.2629 121.9090 0.0000 34221.2075 -148841.9572 298.8623 -183063.1647 -148748.5437 300.2204 -36.3122 -2.6176 557574.8718 6.8916 6.6322 PRESSURE: 75480 4.84722 -170.808 34.9257 -174.154 -78.6141 -64.1496 34.5803 -229.516 -192.296 GPRESSURE: 75480 55.916 -171.417 -8.04477 -142.982 -43.0374 -78.4549 73.6203 -194.068 -190.275 PRESSAVG: 75480 -51.5447 -65.4384 71.649 -94.4758 41.8527 -17.2166 44.0081 -134.515 -129.479 GPRESSAVG: 75480 -48.4437 -66.3447 67.6003 -84.9916 34.3342 -8.08448 38.8256 -142.45 -125.377 TIMING: 75480 CPU: 229.003, 0.00292345/step Wall: 229.003, 0.00292345/step, 0.34474 hours remaining, 204.652344 MB of memory in use. ENERGY: 75480 701.7761 2058.3361 1985.9751 102.0322 -205520.6655 17594.7559 118.0699 0.0000 34187.8637 -148771.8565 298.5711 -182959.7202 -148671.8395 299.0487 -88.6876 -59.1321 557170.1444 -46.3903 -46.4955 PRESSURE: 75520 102.657 -105.249 50.2622 -57.0548 -0.32127 88.7337 56.638 -55.9373 -148.203 GPRESSURE: 75520 165.701 -223.647 99.6106 7.63623 -7.59569 40.2198 -72.4659 11.9533 -122.133 PRESSAVG: 75520 116.402 -65.2453 -10.3032 -36.0908 6.70692 72.8999 8.36225 -84.5388 27.179 GPRESSAVG: 75520 116.352 -74.8467 -4.99947 -44.2024 4.35358 64.5377 5.98203 -70.4347 28.7436 TIMING: 75520 CPU: 229.12, 0.00291772/step Wall: 229.12, 0.00291772/step, 0.344032 hours remaining, 204.652344 MB of memory in use. ENERGY: 75520 697.7020 2071.0043 1989.0242 98.1517 -205936.8966 17737.6492 118.3231 0.0000 34413.7167 -148811.3255 300.5435 -183225.0422 -148708.8644 299.3198 -15.2891 11.9910 556302.6371 50.0959 49.8164 PRESSURE: 75560 -106.098 -97.3532 -83.0866 -39.1227 -161.554 14.9963 -70.0342 15.1652 -340.245 GPRESSURE: 75560 -102.436 -88.0941 -115.113 12.1924 -109.884 -57.8574 -55.6722 -12.0074 -296.224 PRESSAVG: 75560 -9.25991 -190.126 -3.47643 -133.518 87.3901 -76.1757 -7.66238 -148.468 -11.5497 GPRESSAVG: 75560 -12.8516 -187.497 -13.4386 -131.999 91.3343 -77.2656 2.52626 -156.74 -11.4524 TIMING: 75560 CPU: 229.237, 0.00293361/step Wall: 229.237, 0.00293361/step, 0.345873 hours remaining, 204.652344 MB of memory in use. ENERGY: 75560 711.5789 2023.8702 1986.3560 114.3316 -205748.0154 17572.2417 124.0327 0.0000 34310.8337 -148904.7706 299.6450 -183215.6043 -148795.0859 300.0190 -202.6324 -169.5146 557670.1081 22.1935 22.3434 PRESSURE: 75600 -26.4927 -11.3723 86.3404 60.5943 82.023 90.4425 133.694 109.774 135.466 GPRESSURE: 75600 -28.7093 -61.923 141.443 58.4094 99.1076 29.2752 110.421 217.926 212.238 PRESSAVG: 75600 42.4944 -41.3453 -21.1641 8.46198 80.789 -26.614 10.8139 -16.5197 -72.4378 GPRESSAVG: 75600 44.7867 -45.0419 -18.3266 0.555631 82.3665 -33.5941 2.96796 -14.7013 -76.7654 TIMING: 75600 CPU: 229.354, 0.00293188/step Wall: 229.354, 0.00293189/step, 0.345637 hours remaining, 204.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 75600 714.8277 2020.0013 1960.6427 99.0135 -206011.4741 17821.0334 115.0573 0.0000 34406.5737 -148874.3245 300.4812 -183280.8982 -148780.6607 299.4281 63.6656 94.2120 556411.7908 16.9486 16.7959 PRESSURE: 75640 -72.9803 -19.3697 -68.1771 0.115962 -131.6 0.221463 8.93399 126.42 -121.947 GPRESSURE: 75640 -75.0047 -15.445 10.921 -28.2615 -74.2345 -23.7735 -37.7322 107.516 -65.9292 PRESSAVG: 75640 -51.0173 43.0759 -107.936 94.7393 43.2471 -50.6599 -46.9983 23.5812 6.00862 GPRESSAVG: 75640 -53.1354 42.0612 -100.658 105.309 44.7306 -44.4563 -54.3936 28.8083 7.32774 TIMING: 75640 CPU: 229.47, 0.00290803/step Wall: 229.47, 0.00290803/step, 0.342793 hours remaining, 204.652344 MB of memory in use. ENERGY: 75640 739.6183 2023.4436 1996.7016 103.3026 -205628.7785 17411.9809 120.9146 0.0000 34267.1764 -148965.6405 299.2638 -183232.8169 -148869.2339 299.4546 -108.8423 -71.7228 556602.6177 -0.5872 -0.3590 PRESSURE: 75680 -181.066 -43.6515 -86.0196 -21.5684 -93.5526 56.793 -17.5909 177.216 -122.668 GPRESSURE: 75680 -152.127 22.7104 -110.821 -43.7948 -71.9018 42.8734 52.3944 313.379 -68.5842 PRESSAVG: 75680 67.7107 -24.3324 -188.697 -0.450991 -68.1834 44.1838 -109.777 171.659 -4.13321 GPRESSAVG: 75680 70.5974 -17.3671 -187.665 2.22935 -68.6365 47.337 -105.217 165.311 -7.71565 TIMING: 75680 CPU: 229.587, 0.00292552/step Wall: 229.587, 0.00292552/step, 0.344821 hours remaining, 204.652344 MB of memory in use. ENERGY: 75680 712.4243 2045.6999 1965.9669 115.4360 -205899.3614 17621.5308 117.1866 0.0000 34388.6373 -148932.4796 300.3245 -183321.1169 -148843.8004 300.3642 -132.4289 -97.5375 557137.8494 -1.5353 -1.9182 PRESSURE: 75720 -209.495 64.5357 -205.11 65.0693 -114.607 -11.7212 -120.644 76.6588 -204.587 GPRESSURE: 75720 -163.16 46.0046 -266.04 107.391 -93.4022 -3.16747 -3.03911 77.8131 -172.241 PRESSAVG: 75720 6.2569 71.0279 -138.868 90.3853 -3.73486 8.51691 -43.421 119.196 -91.8031 GPRESSAVG: 75720 5.55811 70.7356 -139.008 82.4219 -8.27067 -3.65126 -37.2231 118.471 -87.4596 TIMING: 75720 CPU: 229.704, 0.00292452/step Wall: 229.704, 0.00292452/step, 0.344671 hours remaining, 204.652344 MB of memory in use. ENERGY: 75720 762.1087 2045.2373 1961.5132 111.2434 -205472.6399 17334.3640 112.2514 0.0000 34194.5195 -148951.4025 298.6292 -183145.9220 -148858.6050 299.7002 -176.2295 -142.9343 556860.7851 -29.7603 -30.0574 PRESSURE: 75760 -276.745 108.316 -28.8613 108.595 -5.66233 -320.585 -40.7348 -282.435 -79.4536 GPRESSURE: 75760 -254.713 163.188 -4.88572 102.07 5.46567 -401.903 23.8982 -169.082 -6.87307 PRESSAVG: 75760 45.1628 160.455 -131.832 146.212 43.428 -137.957 -96.5706 -84.7576 24.7612 GPRESSAVG: 75760 46.6343 156.292 -131.558 158.197 42.4945 -134 -92.1534 -80.2593 24.6363 TIMING: 75760 CPU: 229.821, 0.00292022/step Wall: 229.821, 0.00292022/step, 0.344132 hours remaining, 204.652344 MB of memory in use. ENERGY: 75760 724.6754 2021.7613 1948.2056 111.6412 -205278.1752 17222.6681 118.8708 0.0000 34146.0272 -148984.3256 298.2057 -183130.3528 -148886.6352 298.8146 -120.6202 -85.3735 557008.0382 37.7840 37.9217 PRESSURE: 75800 -292.75 -39.8202 14.8351 -11.888 -159.705 -159.122 -32.7487 -146.407 180.66 GPRESSURE: 75800 -227.071 -110.14 3.40765 67.6286 -142.007 -216.304 -32.4391 -205.914 187.679 PRESSAVG: 75800 -175.695 60.1695 -34.6303 81.8703 17.9674 -120.879 -68.7201 -112.084 134.73 GPRESSAVG: 75800 -174.226 71.177 -36.5315 71.6937 14.8703 -119.417 -79.0357 -117.378 136.999 TIMING: 75800 CPU: 229.938, 0.00293015/step Wall: 229.938, 0.00293015/step, 0.34527 hours remaining, 204.652344 MB of memory in use. ENERGY: 75800 723.3258 2076.5827 1990.4933 111.4003 -205892.8900 17757.8803 114.8935 0.0000 34222.1515 -148896.1625 298.8706 -183118.3140 -148800.8718 298.8844 -90.5985 -60.4661 557640.5278 -7.6661 -7.4522 PRESSURE: 75840 -147.815 -176.225 -1.57769 -105.275 -122.911 106.873 5.49852 96.0881 -81.206 GPRESSURE: 75840 -120.694 -151.343 -118.684 -26.8943 -105.515 63.0523 102.467 83.4347 -29.3281 PRESSAVG: 75840 -36.4499 -58.0366 50.0225 -8.60651 -32.0348 -50.8797 33.5426 -58.8099 3.75728 GPRESSAVG: 75840 -40.7556 -64.6578 48.9684 0.973451 -26.328 -44.7199 34.7991 -51.9201 2.94013 TIMING: 75840 CPU: 230.054, 0.00289293/step Wall: 230.054, 0.00289293/step, 0.340851 hours remaining, 204.652344 MB of memory in use. ENERGY: 75840 776.0174 1996.4527 1979.4858 118.6054 -206012.4507 17767.0814 110.5129 0.0000 34401.9347 -148862.3604 300.4407 -183264.2952 -148769.2990 299.5716 -117.3105 -85.1791 557583.6206 -21.5758 -21.3811 PRESSURE: 75880 -284.584 -204.608 70.5041 -202.339 -189.935 -157.433 78.6418 -140.625 -176.338 GPRESSURE: 75880 -255.261 -207.443 163.772 -198.132 -121.048 -97.6333 66.3391 -128.594 -173.391 PRESSAVG: 75880 -15.6106 -144.396 2.99628 -98.0029 16.539 -19.7025 12.5607 -22.8594 47.1608 GPRESSAVG: 75880 -9.5163 -149.149 4.68321 -97.9455 12.9249 -11.577 18.4058 -14.6957 44.6559 TIMING: 75880 CPU: 230.172, 0.00293258/step Wall: 230.172, 0.00293258/step, 0.345491 hours remaining, 204.652344 MB of memory in use. ENERGY: 75880 734.4281 2051.7017 1959.8965 119.8093 -205687.0002 17667.3037 116.7474 0.0000 34076.7307 -148960.3828 297.6006 -183037.1135 -148863.4199 298.7244 -216.9524 -183.2335 558275.8492 16.0297 16.0215 PRESSURE: 75920 58.4536 34.931 -122.058 -9.81388 -28.2295 -69.11 -67.6304 9.41975 -361.057 GPRESSURE: 75920 56.7983 36.4068 -75.5807 -27.1107 14.555 -75.7558 -89.9979 -11.9418 -299.388 PRESSAVG: 75920 19.4738 -76.5448 -36.6107 -116.013 -9.05883 -54.9629 -4.73632 3.0118 26.886 GPRESSAVG: 75920 10.748 -77.9373 -26.5412 -119.677 -0.580239 -62.5323 -16.0332 -12.8599 27.0601 TIMING: 75920 CPU: 230.289, 0.00294316/step Wall: 230.289, 0.00294316/step, 0.346705 hours remaining, 204.652344 MB of memory in use. ENERGY: 75920 741.4692 2009.3150 1984.0312 112.3664 -205846.8134 17784.1328 114.4016 0.0000 34111.7911 -148989.3061 297.9068 -183101.0971 -148893.6698 299.0623 -110.2777 -76.0115 558322.8943 12.4336 12.4093 PRESSURE: 75960 91.2598 274.426 -69.2985 231.403 147.084 -300.365 -8.96479 -149.966 -17.5184 GPRESSURE: 75960 137.471 242.235 -122.11 197.884 165.315 -206.03 10.3601 -200.44 20.9753 PRESSAVG: 75960 16.5351 19.6869 -55.4197 -28.9122 93.1442 -127.212 1.32434 -19.0581 -164.254 GPRESSAVG: 75960 19.7745 16.7122 -66.7519 -29.8533 90.9573 -122.963 10.4957 -18.0584 -165.261 TIMING: 75960 CPU: 230.405, 0.00290258/step Wall: 230.405, 0.00290258/step, 0.341892 hours remaining, 204.652344 MB of memory in use. ENERGY: 75960 727.1635 2089.6275 1983.4516 107.8238 -206483.7995 18041.7356 112.6076 0.0000 34464.5695 -148956.8204 300.9877 -183421.3899 -148862.3182 299.3725 73.6086 107.9203 557062.2843 -18.1917 -18.1765 PRESSURE: 76000 29.5074 31.6484 20.2054 93.3686 124.486 5.92981 55.3484 75.5365 -37.0699 GPRESSURE: 76000 51.519 -38.9837 -62.6305 204.294 123.973 -23.999 33.3754 38.9791 37.5814 PRESSAVG: 76000 105.304 51.6011 -116.889 64.9655 29.5643 -177.729 -74.6739 -48.4737 40.2711 GPRESSAVG: 76000 104.043 57.0129 -116.16 57.0843 25.4537 -183.064 -72.2145 -48.4771 45.5448 TIMING: 76000 CPU: 230.523, 0.00293945/step Wall: 230.523, 0.00293945/step, 0.346202 hours remaining, 204.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76000 694.5880 2050.7712 1967.6027 130.6461 -205918.5710 17907.2613 117.8679 0.0000 34120.2405 -148929.5933 297.9805 -183049.8338 -148837.4975 299.9651 38.9745 71.0246 557836.8729 58.3797 58.3470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES PRESSURE: 76040 -147.833 -239.183 -41.4821 -38.7422 -277.372 -183.675 -20.6919 -39.2487 -85.1371 GPRESSURE: 76040 -160.601 -224.93 -7.90018 -92.6445 -180.54 -209.511 -78.7016 -16.7091 -74.3592 PRESSAVG: 76040 31.2145 -79.1035 -42.4179 39.9225 -0.859561 -65.3564 -10.9019 36.6145 32.2902 GPRESSAVG: 76040 34.2191 -84.0513 -42.6229 43.6954 1.16016 -63.2988 -12.6072 42.5175 28.9815 TIMING: 76040 CPU: 230.694, 0.00427139/step Wall: 230.694, 0.00427139/step, 0.503027 hours remaining, 204.652344 MB of memory in use. ENERGY: 76040 731.3809 2081.6663 1989.1469 100.6453 -205877.9710 17631.0610 130.4422 0.0000 34275.7285 -148937.9000 299.3385 -183213.6285 -148840.9123 299.1296 -170.1141 -138.5001 558495.5333 20.8817 21.4536 PRESSURE: 76080 -81.8354 -132.893 49.2296 80.8169 -36.4618 -79.1179 -32.4396 33.6885 -0.898733 GPRESSURE: 76080 -40.082 -136.383 70.2674 66.5772 25.8328 -40.3169 -35.1915 -37.8946 -0.916487 PRESSAVG: 76080 -15.3622 -132.542 -25.6495 88.7056 -69.6891 -108.142 -58.5295 17.0247 -121.982 GPRESSAVG: 76080 -15.2033 -129.892 -20.0055 87.698 -62.9364 -109.878 -54.9326 21.0853 -129.124 TIMING: 76080 CPU: 230.81, 0.00291333/step Wall: 230.81, 0.00291333/step, 0.343061 hours remaining, 204.652344 MB of memory in use. ENERGY: 76080 737.5613 2014.5162 1979.9970 114.7433 -205981.1458 17803.3009 127.4725 0.0000 34281.0120 -148922.5426 299.3846 -183203.5546 -148819.9471 298.8810 -39.7320 -5.0552 558425.7880 -69.0110 -69.0880 PRESSURE: 76120 40.367 -219.495 -93.1384 -42.3041 -247.722 -52.2135 -112.007 -63.9101 59.8454 GPRESSURE: 76120 43.439 -230.606 -40.9404 -83.0223 -142.798 -12.1771 -121.1 -103.738 44.7955 PRESSAVG: 76120 52.5742 -120.596 60.347 72.9326 12.095 41.1545 6.20498 94.297 -48.8224 GPRESSAVG: 76120 51.3221 -115.851 49.3666 64.1589 4.85063 48.2646 11.9615 82.3423 -39.2011 TIMING: 76120 CPU: 230.926, 0.00289766/step Wall: 230.926, 0.00289766/step, 0.341183 hours remaining, 204.652344 MB of memory in use. ENERGY: 76120 744.4371 2005.0897 1977.1806 108.4687 -206210.0153 17863.0115 118.3179 0.0000 34440.8763 -148952.6335 300.7807 -183393.5098 -148863.1273 299.7426 -49.1699 -18.1879 556975.6913 5.2823 5.6572 PRESSURE: 76160 89.2154 -40.7158 -28.8851 81.8151 -252.582 2.39383 91.6641 -56.5605 192.676 GPRESSURE: 76160 152.691 -87.9664 -45.6818 34.6172 -164.224 -79.6118 122.151 -79.1902 150.145 PRESSAVG: 76160 71.2819 -279.7 -51.803 -129.963 -122.039 43.9932 -1.53431 10.0676 181.255 GPRESSAVG: 76160 68.9207 -284.192 -50.3314 -119.728 -116.856 33.5864 -1.90582 9.90705 178.307 TIMING: 76160 CPU: 231.042, 0.00289954/step Wall: 231.042, 0.00289954/step, 0.341373 hours remaining, 204.652344 MB of memory in use. ENERGY: 76160 734.2874 2044.2705 2000.9566 104.0869 -206288.7522 18019.9365 112.1607 0.0000 34280.5433 -148992.5103 299.3805 -183273.0536 -148890.4028 299.0314 9.7698 46.2039 556444.5717 43.4995 43.4574 PRESSURE: 76200 -25.2173 -160.962 133.069 -132.633 -20.6944 63.5401 244.629 42.0535 15.1438 GPRESSURE: 76200 30.3682 -183.517 50.0047 71.2186 -34.8044 113.908 289.34 -0.167075 66.6539 PRESSAVG: 76200 44.3822 -95.1501 -69.4919 -27.9496 -132.892 59.9767 62.8951 4.05222 159.398 GPRESSAVG: 76200 49.7075 -92.0105 -58.6774 -28.6119 -136.155 62.0244 59.3231 3.15671 158.583 TIMING: 76200 CPU: 231.158, 0.00290061/step Wall: 231.158, 0.00290061/step, 0.341466 hours remaining, 204.652344 MB of memory in use. ENERGY: 76200 699.0936 2070.3403 1963.7634 111.0964 -206080.7970 17825.6097 113.5884 0.0000 34222.3795 -149074.9257 298.8726 -183297.3052 -148972.4179 298.4356 -10.2560 20.7392 556935.1140 23.6292 24.0451 PRESSURE: 76240 105.935 253.71 125.754 179.703 -76.0174 -24.0648 134.165 39.6387 4.62712 GPRESSURE: 76240 171.141 208.413 152.702 191.277 -52.8352 -40.8011 123.584 -7.79414 20.4008 PRESSAVG: 76240 -28.0851 -3.7533 37.2888 -35.1629 -97.2763 149.781 98.1612 159.545 94.2942 GPRESSAVG: 76240 -24.6914 1.00596 26.7368 -37.3682 -98.5926 157.593 101.535 166.08 92.4704 TIMING: 76240 CPU: 231.274, 0.00289216/step Wall: 231.274, 0.00289216/step, 0.340439 hours remaining, 204.652344 MB of memory in use. ENERGY: 76240 693.6247 2101.0471 1995.8397 110.3329 -205818.3710 17682.4634 114.6646 0.0000 34086.0235 -149034.3750 297.6817 -183120.3985 -148939.5453 297.6752 11.5151 46.2354 556491.9338 -10.3557 -10.2712 PRESSURE: 76280 -198.992 15.6329 229.232 -37.1713 -59.6497 -16.848 121.584 125.674 -99.2793 GPRESSURE: 76280 -181.831 64.3374 240.284 -15.0777 10.0298 16.2663 51.5647 162.069 -71.5026 PRESSAVG: 76280 -43.9724 98.1271 109.162 26.8775 28.1229 -105.53 63.4741 4.57271 -45.4642 GPRESSAVG: 76280 -49.0826 98.1612 107.764 29.5504 30.0403 -114.477 48.4343 -0.0622979 -42.7105 TIMING: 76280 CPU: 231.391, 0.00292321/step Wall: 231.391, 0.00292321/step, 0.344062 hours remaining, 204.652344 MB of memory in use. ENERGY: 76280 704.6085 2125.2752 1986.3566 108.0023 -205946.0192 17556.0828 113.9171 0.0000 34267.4577 -149084.3190 299.2662 -183351.7767 -148983.2563 299.4564 -119.3070 -81.1014 557353.3293 -20.4379 -20.5843 LDB: ============= START OF LOAD BALANCING ============== 234.801 LDB: ============== END OF LOAD BALANCING =============== 234.801 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 234.803 PRESSURE: 76320 -128.288 -117.059 334.234 -116.655 -85.5654 -2.48021 121.645 204.778 72.8675 GPRESSURE: 76320 -59.4696 -111.75 355.674 -154.77 -42.798 -45.1398 140.267 143.564 64.7847 PRESSAVG: 76320 -89.9367 58.74 231.265 33.5302 -94.0117 -74.7426 69.5409 99.8029 -10.2059 GPRESSAVG: 76320 -90.5683 53.4189 240.915 35.0915 -93.2777 -74.9912 71.3199 102.684 -10.8562 TIMING: 76320 CPU: 231.51, 0.00297777/step Wall: 231.51, 0.00297777/step, 0.35045 hours remaining, 204.328125 MB of memory in use. ENERGY: 76320 744.3435 2057.7945 1973.9298 115.7816 -206153.2153 17732.2357 123.2049 0.0000 34255.6495 -149150.2756 299.1631 -183405.9251 -149057.5179 299.0264 -46.9955 -12.4943 556552.8190 -64.7181 -64.9007 PRESSURE: 76360 -132.154 145.526 355.455 183.074 297.187 10.3619 76.217 281.246 294.841 GPRESSURE: 76360 -85.2509 104.507 360.271 193.089 335.861 9.02635 43.3701 243.979 317.181 PRESSAVG: 76360 -118.455 47.6655 201.789 77.7626 88.5726 -128.15 -57.6737 98.5132 81.8906 GPRESSAVG: 76360 -118.067 48.7003 200.771 76.9756 91.8718 -121.462 -63.049 91.5551 77.6248 TIMING: 76360 CPU: 231.626, 0.0029046/step Wall: 231.626, 0.0029046/step, 0.341806 hours remaining, 204.328125 MB of memory in use. ENERGY: 76360 733.7548 2076.3093 1960.5567 107.1096 -206503.7964 18137.1749 117.4387 0.0000 34233.4734 -149137.9790 298.9694 -183371.4523 -149038.8007 299.1569 153.2915 189.2639 555778.7017 17.3360 17.1433 LDB: ============= START OF LOAD BALANCING ============== 235.093 LDB: Largest compute 4827 load 0.029056 is 24.8% of average load 0.117244 LDB: Average compute 0.001717 is 1.5% of average load 0.117244 LDB: TIME 235.096 LOAD: AVG 0.117244 MAX 0.160253 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.328 MB LDB: TIME 235.096 LOAD: AVG 0.117244 MAX 0.160253 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.398 MB LDB: TIME 235.096 LOAD: AVG 0.117244 MAX 0.160253 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.398 MB LDB: ============== END OF LOAD BALANCING =============== 235.098 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 235.102 PRESSURE: 76400 -213.848 13.4883 286.992 9.14936 -44.1065 -192.293 63.9464 58.4134 -387.711 GPRESSURE: 76400 -107.834 65.043 263.754 -78.3912 -70.325 -250.542 23.8625 133.056 -368.033 PRESSAVG: 76400 39.4927 13.4913 350.567 17.9058 2.97433 -177.29 96.0133 99.5349 23.4913 GPRESSAVG: 76400 36.1983 14.1716 351.355 11.6502 -0.57661 -176.176 105.485 100.413 31.6107 TIMING: 76400 CPU: 231.751, 0.00311735/step Wall: 231.751, 0.00311736/step, 0.366809 hours remaining, 203.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76400 714.2303 2017.4991 1961.4362 116.4315 -206102.9979 17568.4839 118.6703 0.0000 34516.2901 -149089.9564 301.4393 -183606.2465 -148994.1058 298.8554 -215.2217 -182.0638 556602.6670 21.9861 22.4108 PRESSURE: 76440 9.51961 5.3915 -54.0684 -2.77424 -197.274 -92.2184 -173.653 70.7773 -355.642 GPRESSURE: 76440 -33.4207 72.8844 75.8849 28.189 -116.544 -90.8736 -301.269 66.6644 -290.913 PRESSAVG: 76440 -51.1537 -54.7459 107.005 -52.124 99.9901 -139.516 -73.7315 73.4365 -120.805 GPRESSAVG: 76440 -40.159 -62.6924 102.425 -42.7661 96.8349 -152.812 -77.9513 79.0676 -129.675 TIMING: 76440 CPU: 231.871, 0.00301423/step Wall: 231.871, 0.00301423/step, 0.354641 hours remaining, 203.613281 MB of memory in use. ENERGY: 76440 750.7172 2006.5143 1968.6022 121.7672 -205777.6197 17484.4939 126.0666 0.0000 34288.1235 -149031.3348 299.4467 -183319.4583 -148938.3194 299.2195 -181.1323 -146.9592 556560.8730 -23.9895 -24.3330 PRESSURE: 76480 4.20689 -66.8024 -4.19106 -89.3393 -148.113 -75.061 82.1035 -72.4747 -20.0898 GPRESSURE: 76480 30.0333 -46.7802 45.6859 -42.7327 -120.96 -53.3992 91.6801 -89.1801 7.55686 PRESSAVG: 76480 5.68315 114.071 49.5071 93.1735 21.5708 -62.1738 26.5899 26.6707 11.6401 GPRESSAVG: 76480 -2.62587 130.087 49.1595 82.7454 26.5176 -61.8084 36.6672 37.004 14.6798 TIMING: 76480 CPU: 231.989, 0.00294213/step Wall: 231.989, 0.00294213/step, 0.346126 hours remaining, 203.613281 MB of memory in use. ENERGY: 76480 717.3200 2080.0103 1994.4633 106.7518 -206101.1584 17600.7170 125.5761 0.0000 34412.3023 -149064.0175 300.5312 -183476.3199 -148962.6432 299.8205 -54.6654 -27.7898 556524.0568 12.9647 12.8572 PRESSURE: 76520 -309.324 -45.3071 -216.378 -79.7073 -107.097 150.084 -68.6414 27.6772 -163.161 GPRESSURE: 76520 -220.64 -29.8369 -159.259 -144.709 -60.5998 157.971 -146.867 30.412 -192.649 PRESSAVG: 76520 50.9458 -31.6265 -108.502 -62.5684 69.3822 114.895 23.6043 37.9349 -119.892 GPRESSAVG: 76520 53.232 -36.7224 -100.302 -57.7558 61.7204 117.264 10.0285 31.0542 -115.114 TIMING: 76520 CPU: 232.106, 0.00292397/step Wall: 232.106, 0.00292397/step, 0.343957 hours remaining, 203.613281 MB of memory in use. ENERGY: 76520 766.6369 2100.9568 1971.4659 103.9440 -205946.5597 17473.6685 114.4539 0.0000 34400.7711 -149014.6626 300.4305 -183415.4337 -148920.6383 300.0560 -193.1941 -157.9631 557534.4875 0.1454 -0.0539 PRESSURE: 76560 -194.897 212.001 -133.887 161.762 -154.461 -10.9338 -48.2888 -119.259 -87.1326 GPRESSURE: 76560 -139.81 176.902 -143.191 176.724 -151.298 50.4589 -80.1882 -225.828 -44.5356 PRESSAVG: 76560 -92.6093 123.211 -189.486 90.3071 -1.81248 31.049 -59.9777 -84.1206 1.8666 GPRESSAVG: 76560 -89.7482 122.468 -199.304 89.1764 2.17952 32.6437 -51.3935 -91.79 -4.5633 TIMING: 76560 CPU: 232.223, 0.00293201/step Wall: 232.223, 0.00293201/step, 0.34487 hours remaining, 203.613281 MB of memory in use. ENERGY: 76560 722.1017 2055.6973 1977.7084 114.9044 -205713.8912 17470.9442 109.1936 0.0000 34245.2030 -149018.1386 299.0719 -183263.3416 -148920.3923 299.4273 -145.4967 -111.8811 558588.7028 -30.8517 -30.7107 PRESSURE: 76600 -246.82 242.118 22.3168 164.458 66.8613 -56.3604 -15.4824 -79.6221 -243.202 GPRESSURE: 76600 -239.229 325.785 -27.823 88.8468 53.7739 12.5488 23.1213 -123.86 -134.793 PRESSAVG: 76600 -126.457 202.727 -101.012 130.223 12.2633 -135.058 -75.0269 -195.161 103.946 GPRESSAVG: 76600 -133.918 194.505 -99.6029 137.148 13.5392 -130.907 -69.4593 -202.494 109.932 TIMING: 76600 CPU: 232.341, 0.00293024/step Wall: 232.341, 0.00293024/step, 0.344629 hours remaining, 203.613281 MB of memory in use. ENERGY: 76600 707.8555 2073.9566 1969.5250 112.0017 -205788.4184 17606.9979 114.5980 0.0000 34179.0282 -149024.4555 298.4940 -183203.4837 -148928.9948 297.9920 -141.0535 -106.7494 558272.8994 -3.4159 -3.4825 PRESSURE: 76640 38.7884 -164.741 211.376 -190.572 -24.9658 88.1399 40.9117 19.1755 -121.372 GPRESSURE: 76640 108.652 -173.001 257.539 -70.4216 42.5151 188.521 -41.005 -43.4376 -160.435 PRESSAVG: 76640 87.6286 55.1638 247.426 4.94067 -43.6605 130.059 135.868 82.2146 -2.02548 GPRESSAVG: 76640 89.948 64.6408 246.132 -0.972547 -40.9265 129.852 122.439 94.098 -7.77317 TIMING: 76640 CPU: 232.457, 0.00290616/step Wall: 232.457, 0.00290616/step, 0.341764 hours remaining, 203.613281 MB of memory in use. ENERGY: 76640 703.6630 2052.0546 1988.5173 117.4204 -206055.7105 17764.7520 116.9579 0.0000 34270.8052 -149041.5402 299.2955 -183312.3454 -148944.0690 299.4325 -35.8499 -3.0895 556949.1729 13.9809 13.7494 PRESSURE: 76680 307.714 151.391 86.5399 192.01 7.90287 -50.7751 -128.964 -52.4583 175.26 GPRESSURE: 76680 372.556 106.928 21.4092 145.228 32.8426 -30.2493 -41.1908 -40.9893 184.864 PRESSAVG: 76680 13.0374 -2.75916 202 7.86574 -1.93751 16.5466 -1.52558 -16.643 17.8377 GPRESSAVG: 76680 14.1752 -5.63955 210.069 5.4889 -2.88953 21.2794 9.30625 -24.0646 17.7715 TIMING: 76680 CPU: 232.574, 0.00293905/step Wall: 232.574, 0.00293905/step, 0.345599 hours remaining, 203.613281 MB of memory in use. ENERGY: 76680 754.1025 2071.5524 1992.7788 110.0876 -206695.7255 18168.7588 113.3424 0.0000 34557.7556 -148927.3472 301.8015 -183485.1029 -148826.2930 300.0469 163.6256 196.7543 555298.4053 9.6459 9.6857 PRESSURE: 76720 116.479 -137.231 93.8668 -100.284 -275.519 -80.125 -18.5491 -67.3441 -91.6334 GPRESSURE: 76720 185.057 -131.029 211.32 -41.2192 -288.764 -118.549 -21.8885 5.69609 -59.4692 PRESSAVG: 76720 180.839 -38.1816 140.538 3.54162 -103.416 -50.8704 -37.7961 -48.7892 -23.0395 GPRESSAVG: 76720 180.804 -37.1049 139.971 8.94612 -106.221 -53.7867 -38.4357 -46.6648 -20.3128 TIMING: 76720 CPU: 232.691, 0.00291292/step Wall: 232.691, 0.00291292/step, 0.342495 hours remaining, 203.613281 MB of memory in use. ENERGY: 76720 738.9401 2015.2639 1980.9587 121.9830 -206057.3971 17882.1434 121.5685 0.0000 34209.8187 -148986.7208 298.7629 -183196.5395 -148891.9873 300.4854 -83.5577 -54.3919 556736.5718 18.1279 18.0902 PRESSURE: 76760 9.10112 -20.5938 -174.155 6.78407 15.0788 -32.6989 -203.291 26.7445 25.4304 GPRESSURE: 76760 93.7151 -66.7499 -119.194 -40.522 -0.772952 -58.5288 -142.138 18.2288 66.8176 PRESSAVG: 76760 -12.9611 -55.754 47.1293 -31.2736 23.0792 -58.3669 -10.1149 -16.9674 -34.4231 GPRESSAVG: 76760 -15.78 -62.2649 51.3765 -22.4677 24.2988 -62.447 -11.8965 -14.4339 -32.3322 TIMING: 76760 CPU: 232.806, 0.00286637/step Wall: 232.806, 0.00286637/step, 0.336989 hours remaining, 203.613281 MB of memory in use. ENERGY: 76760 761.0371 2035.6499 1945.7471 109.4595 -205957.6761 17825.5125 118.7139 0.0000 34264.7025 -148896.8537 299.2422 -183161.5562 -148797.8848 299.1065 16.5368 53.2532 555999.4917 -8.1017 -7.9378 PRESSURE: 76800 -29.2321 -188.986 12.9684 -172.558 43.7589 -109.713 -26.1086 -102.007 -108.216 GPRESSURE: 76800 17.1872 -291.62 -59.8861 -32.3322 68.2678 -67.2027 78.0865 -135.094 -79.4295 PRESSAVG: 76800 -8.55599 -141.087 6.73891 -118.203 -70.5629 -33.4393 -40.5401 3.96626 20.3877 GPRESSAVG: 76800 -5.51951 -142.752 4.03535 -118.498 -72.9179 -36.3109 -38.6627 4.27577 19.4817 TIMING: 76800 CPU: 232.922, 0.00291872/step Wall: 232.922, 0.00291873/step, 0.343112 hours remaining, 203.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 76800 703.0109 2013.4014 1984.4317 118.0952 -205935.3343 17718.4455 122.1651 0.0000 34315.1437 -148960.6408 299.6827 -183275.7845 -148864.2020 299.8309 -31.2298 2.0085 556500.1228 -19.5771 -19.6519 PRESSURE: 76840 -227.633 31.7702 -51.1134 59.1826 -265.618 100.661 -40.799 56.3003 -59.5396 GPRESSURE: 76840 -203.323 5.77276 -150.45 43.7707 -202.228 89.1361 -24.3221 -100.704 -38.8838 PRESSAVG: 76840 54.0844 -84.5589 24.3963 -59.51 -69.2091 5.02759 1.66616 -10.4722 26.2458 GPRESSAVG: 76840 47.6801 -80.91 27.2275 -72.0258 -70.4306 14.2465 -0.0248031 -11.5082 33.2717 TIMING: 76840 CPU: 233.039, 0.00292847/step Wall: 233.039, 0.00292847/step, 0.344225 hours remaining, 203.613281 MB of memory in use. ENERGY: 76840 720.7587 1967.9818 1962.6568 107.7317 -205722.7977 17535.3498 122.0340 0.0000 34278.2110 -149028.0738 299.3601 -183306.2848 -148926.5944 299.0431 -184.2635 -148.1448 556942.7808 3.7070 3.5070 PRESSURE: 76880 201.454 74.023 -10.7309 97.8815 66.039 -61.5083 54.9008 -120.146 -77.9588 GPRESSURE: 76880 186.091 131.192 -7.58452 116.919 123.473 -81.0765 120.867 -109.001 -19.3427 PRESSAVG: 76880 -42.2601 -83.238 -134.541 -52.7817 57.4755 -15.6083 -87.3138 -70.0106 63.119 GPRESSAVG: 76880 -36.1918 -78.7081 -144.373 -49.903 59.0648 -26.3451 -80.961 -71.1398 55.3178 TIMING: 76880 CPU: 233.156, 0.00290608/step Wall: 233.156, 0.00290608/step, 0.341561 hours remaining, 203.613281 MB of memory in use. ENERGY: 76880 744.4166 2089.8133 1981.4952 103.8879 -206437.6581 17995.4984 118.1969 0.0000 34289.4913 -149114.8586 299.4587 -183404.3499 -149012.2099 298.8505 63.1782 96.7403 556826.4027 26.1115 26.0636 PRESSURE: 76920 20.7684 147.766 -190.688 129.728 -10.8902 205.773 -100.52 37.038 -49.2422 GPRESSURE: 76920 16.039 184.825 -131.377 80.9381 23.9195 206.458 -100.391 31.9482 30.588 PRESSAVG: 76920 39.8594 109.642 -3.23265 111.647 -67.1215 133.159 81.0149 22.4578 16.2053 GPRESSAVG: 76920 34.8937 107.119 13.9281 104.51 -60.8964 134.914 64.9832 30.9673 14.9477 TIMING: 76920 CPU: 233.273, 0.00292395/step Wall: 233.273, 0.00292395/step, 0.343629 hours remaining, 203.613281 MB of memory in use. ENERGY: 76920 732.6795 1989.6030 1955.9012 118.9743 -206432.4796 17966.2959 109.6713 0.0000 34483.1368 -149076.2177 301.1498 -183559.3545 -148976.2849 299.8256 -13.1213 23.5155 558012.5977 -3.6856 -3.6850 PRESSURE: 76960 -118.831 260.382 -80.4785 210.669 -95.4945 186.527 -33.8878 129.339 48.9419 GPRESSURE: 76960 -143.232 317.772 31.4827 213.47 -0.714736 211.97 -39.4696 109.807 67.5543 PRESSAVG: 76960 33.9408 94.9539 -146.991 53.3857 -26.7048 154.733 -78.0327 29.3193 -41.4661 GPRESSAVG: 76960 31.4369 93.5882 -160.648 69.3072 -27.5914 155.249 -66.701 29.9446 -38.4599 TIMING: 76960 CPU: 233.39, 0.00292309/step Wall: 233.39, 0.00292309/step, 0.343495 hours remaining, 203.613281 MB of memory in use. ENERGY: 76960 719.8467 2060.4461 1982.1136 100.7086 -206323.0825 17864.5891 117.1158 0.0000 34349.8037 -149128.4589 299.9854 -183478.2626 -149027.1549 299.5951 -55.1277 -25.4642 558339.5363 -11.4100 -11.5382 PRESSURE: 77000 136.567 154.707 -74.7797 113.95 -140.011 -61.7063 -36.8 63.4404 -219.399 GPRESSURE: 77000 80.7419 226.024 -33.7255 85.4063 -97.7381 -87.4831 -47.1176 22.9498 -109.532 PRESSAVG: 77000 -46.1643 159.647 21.1925 111.643 61.0594 95.5071 58.6588 124.308 49.6243 GPRESSAVG: 77000 -37.7581 161.578 20.0191 105.436 60.2729 101.306 63.434 116.774 42.9949 TIMING: 77000 CPU: 233.508, 0.00295207/step Wall: 233.508, 0.00295206/step, 0.346867 hours remaining, 203.613281 MB of memory in use. ENERGY: 77000 751.5184 2063.6667 1980.3987 124.8016 -206325.4599 17896.3548 114.9106 0.0000 34382.9993 -149010.8099 300.2753 -183393.8091 -148915.5862 299.4787 -74.2807 -42.1762 557747.4047 21.5065 21.8366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE Equilibration.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 152.893 14.2895 133.02 -3.78931 88.468 60.2505 180.167 327.607 152.238 GPRESSURE: 77040 246.658 31.5072 90.0522 -5.93962 101.317 52.5708 209.953 311.809 135.71 PRESSAVG: 77040 145.145 35.1772 -93.6723 10.6721 -35.442 45.014 -42.3676 273.25 25.8776 GPRESSAVG: 77040 145.172 39.7641 -91.9849 7.84973 -38.7989 44.749 -56.0523 274.887 28.8156 TIMING: 77040 CPU: 233.906, 0.00995108/step Wall: 233.906, 0.00995109/step, 1.16914 hours remaining, 203.613281 MB of memory in use. ENERGY: 77040 744.1522 2031.9276 1967.7396 99.8417 -206317.3849 18084.5662 115.9957 0.0000 34122.1845 -149150.9772 297.9975 -183273.1617 -149057.1464 298.7956 131.1999 161.2284 557062.2108 45.1935 45.0629 PRESSURE: 77080 -180.056 34.9922 173.546 36.6877 -172.434 -60.1849 96.164 160.131 -160.204 GPRESSURE: 77080 -190.759 64.5262 146.934 132.031 -115.299 -98.7557 86.8066 244.765 -118.491 PRESSAVG: 77080 25.271 106.67 105.72 94.1414 -63.7361 -51.927 98.413 199.266 70.1806 GPRESSAVG: 77080 22.9465 101.308 96.8563 94.391 -62.6509 -51.2184 112.208 196.736 70.8034 TIMING: 77080 CPU: 234.022, 0.00291059/step Wall: 234.022, 0.0029106/step, 0.341931 hours remaining, 203.613281 MB of memory in use. ENERGY: 77080 711.3488 2042.5016 2006.1155 102.1210 -205851.8434 17543.1620 124.3093 0.0000 34173.7042 -149148.5810 298.4475 -183322.2852 -149051.4279 298.0788 -170.8981 -141.5160 556997.7615 10.5718 10.3664 PRESSURE: 77120 -35.4032 12.7991 76.739 61.0572 -80.5675 -129.612 -44.2072 34.2298 -22.2639 GPRESSURE: 77120 15.684 43.9917 82.2429 30.6539 -41.3766 -102.378 -46.7868 45.1649 -5.29808 PRESSAVG: 77120 -75.7839 10.565 63.9674 43.1164 72.2371 -151.853 -33.0042 42.9266 57.932 GPRESSAVG: 77120 -78.3498 15.2754 74.9066 33.0895 74.5056 -143.92 -42.1028 36.8926 59.5699 TIMING: 77120 CPU: 234.139, 0.00292935/step Wall: 234.139, 0.00292935/step, 0.344101 hours remaining, 203.613281 MB of memory in use. ENERGY: 77120 727.9066 2090.9901 1959.3331 105.4592 -206090.3495 17762.4409 123.7519 0.0000 34246.5653 -149073.9026 299.0838 -183320.4678 -148974.4280 298.5126 -46.0782 -10.3302 556579.3598 18.1284 18.5752 PRESSURE: 77160 -72.0685 -101.742 -51.0402 -52.9755 57.1859 51.4216 -123.226 75.505 119.583 GPRESSURE: 77160 -76.2276 -42.5672 -100.431 1.22482 108.645 46.3577 -68.4767 80.7209 174.237 PRESSAVG: 77160 -77.6846 -31.2435 24.0283 12.3181 147.489 -94.8583 -89.1105 -2.55869 -34.7306 GPRESSAVG: 77160 -77.2877 -35.6776 15.0212 16.6502 142.998 -100.413 -85.5425 6.13818 -32.2987 TIMING: 77160 CPU: 234.256, 0.00291399/step Wall: 234.256, 0.00291399/step, 0.342265 hours remaining, 203.613281 MB of memory in use. ENERGY: 77160 734.3449 2006.7696 2000.8461 102.2413 -206193.4130 17928.8264 113.6690 0.0000 34201.4235 -149105.2922 298.6895 -183306.7157 -149006.0496 300.3007 34.9003 68.8848 557135.7376 11.6912 11.1373 PRESSURE: 77200 73.6496 227.547 -30.2075 278.096 -182.552 270.039 -42.869 178.845 -119.334 GPRESSURE: 77200 46.6713 243.668 -40.8979 308.488 -87.9612 176.409 -36.0449 215.095 -91.0191 PRESSAVG: 77200 139.608 -17.8459 -92.402 29.6406 -82.3995 137.296 -134.128 85.2092 -49.14 GPRESSAVG: 77200 139.396 -20.9664 -93.4628 30.9887 -78.1251 129.141 -137.855 88.1984 -52.795 TIMING: 77200 CPU: 234.373, 0.00293107/step Wall: 234.373, 0.00293107/step, 0.344237 hours remaining, 203.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77200 707.2681 2086.2375 1973.0783 109.0713 -206136.8708 17751.1316 105.2390 0.0000 34264.9608 -149139.8841 299.2444 -183404.8449 -149044.9423 299.1287 -76.0789 -44.1030 556860.9522 2.6896 2.8254 PRESSURE: 77240 -60.0571 73.5998 -83.5303 97.8083 4.16608 163.861 -89.3457 83.7417 -51.4661 GPRESSURE: 77240 -74.191 76.8554 -85.5008 126.828 49.7066 206.483 -96.4598 95.713 26.2041 PRESSAVG: 77240 -22.9328 24.6898 40.3271 65.5113 -70.5123 107.94 39.435 20.1561 56.8945 GPRESSAVG: 77240 -23.6621 38.4198 45.1178 59.0225 -70.1629 121.391 36.0308 4.97879 56.9413 TIMING: 77240 CPU: 234.489, 0.00290966/step Wall: 234.489, 0.00290966/step, 0.341691 hours remaining, 203.613281 MB of memory in use. ENERGY: 77240 741.4359 2098.9867 1952.1077 123.5979 -206231.2430 17725.4030 107.7990 0.0000 34295.0128 -149186.9001 299.5069 -183481.9129 -149093.3422 298.8634 -35.7857 0.5732 556694.6927 -12.1836 -12.2946 PRESSURE: 77280 38.9526 54.7767 109.708 72.2235 -25.8406 62.9017 132.697 -59.9399 98.6791 GPRESSURE: 77280 44.0722 68.8929 148.231 113.373 -9.04007 84.861 132.774 -102.335 180.713 PRESSAVG: 77280 30.4729 91.1347 -17.888 107.553 -107.221 123.808 -4.24519 27.461 45.3261 GPRESSAVG: 77280 30.8024 87.3444 -9.59547 110.203 -114.296 112.262 -7.66012 31.8572 51.5852 TIMING: 77280 CPU: 234.605, 0.00289304/step Wall: 234.605, 0.00289304/step, 0.339707 hours remaining, 203.613281 MB of memory in use. ENERGY: 77280 707.5335 2078.5261 1995.1441 105.6990 -206227.6589 17829.3457 110.1656 0.0000 34208.9666 -149192.2784 298.7554 -183401.2450 -149092.4557 298.1644 37.2637 71.9152 556560.7721 -10.4741 -10.6362 PRESSURE: 77320 239.07 -48.7746 -0.431133 -58.1162 -12.785 45.9425 -20.6542 -37.8165 23.6869 GPRESSURE: 77320 242.79 -76.9933 -77.2761 -30.5148 39.1924 95.6635 -14.4043 -46.3006 87.392 PRESSAVG: 77320 119.801 142.931 50.4747 153.832 -58.7085 125.281 55.4324 13.9726 37.2082 GPRESSAVG: 77320 126.724 147.071 42.059 149.956 -61.5325 128.31 65.2914 23.2481 33.264 TIMING: 77320 CPU: 234.721, 0.00290299/step Wall: 234.721, 0.00290299/step, 0.340844 hours remaining, 203.613281 MB of memory in use. ENERGY: 77320 754.0228 2031.9814 1965.3861 112.1081 -206422.7992 18066.2652 109.2007 0.0000 34184.1967 -149199.6383 298.5391 -183383.8350 -149107.6594 298.7269 83.3238 123.1247 556315.9467 32.7671 32.8187 PRESSURE: 77360 -26.1178 -126.238 -17.6289 -200.042 -251.664 -35.2874 -100.117 -147.668 -37.8463 GPRESSURE: 77360 -47.8443 -89.019 2.62488 -329.114 -195.079 -34.7683 -36.959 -141.022 25.6404 PRESSAVG: 77360 84.4786 2.12781 17.5346 -41.4422 -137.568 66.649 -37.4372 -2.34837 36.63 GPRESSAVG: 77360 81.9603 -13.1599 21.835 -34.0921 -136.25 57.94 -33.2582 -3.8388 38.0498 TIMING: 77360 CPU: 234.839, 0.00293533/step Wall: 234.839, 0.00293533/step, 0.344608 hours remaining, 203.613281 MB of memory in use. ENERGY: 77360 778.0312 2028.6563 1950.5682 95.9496 -206073.9916 17802.1538 109.4305 0.0000 34117.2538 -149191.9482 297.9545 -183309.2020 -149096.2688 298.7511 -105.2094 -72.4275 556808.7675 -5.4864 -5.4132 PRESSURE: 77400 86.3119 147 179.966 30.2531 250.976 -71.1364 35.9934 -153.689 304.981 GPRESSURE: 77400 125.681 158.812 186.704 34.7561 298.505 -48.9229 47.3274 -208.156 326.073 PRESSAVG: 77400 78.1107 21.0552 212.945 -78.4832 -32.5289 144.097 84.0784 43.3416 -27.7658 GPRESSAVG: 77400 74.5241 22.4501 213.459 -72.3587 -28.4109 149.882 75.364 41.2784 -28.8195 TIMING: 77400 CPU: 234.957, 0.00294622/step Wall: 234.957, 0.00294622/step, 0.345854 hours remaining, 203.613281 MB of memory in use. ENERGY: 77400 747.7933 2042.8033 1985.7701 115.4499 -206550.8505 18054.8606 112.9108 0.0000 34411.3890 -149079.8735 300.5232 -183491.2625 -148975.2804 299.2114 214.0896 250.0867 555295.2774 5.9387 5.7646 PRESSURE: 77440 173.063 -7.49519 27.7225 -131.42 314.036 -101.038 -36.0351 -234.675 -89.0188 GPRESSURE: 77440 183.963 18.6014 128.685 -232.315 317.164 -168.26 -41.3065 -97.5562 -0.255551 PRESSAVG: 77440 50.5095 120.287 121.659 -11.0752 189.529 -80.7947 6.93088 -190.104 -139.61 GPRESSAVG: 77440 52.3426 120.174 118.19 -12.5293 186.344 -84.0996 5.95082 -189.122 -137.649 TIMING: 77440 CPU: 235.074, 0.00293276/step Wall: 235.074, 0.00293276/step, 0.344241 hours remaining, 203.730469 MB of memory in use. ENERGY: 77440 709.9634 2097.0201 1970.9188 123.9268 -206362.1417 18089.3609 109.2578 0.0000 34169.0457 -149092.6482 298.4068 -183261.6939 -149001.2899 299.2757 132.6935 166.9573 556670.6593 33.4765 33.6792 PRESSURE: 77480 -66.908 150.93 67.0556 72.1731 -217.418 -51.0393 91.2468 -164.146 -74.8877 GPRESSURE: 77480 -18.0743 142.852 55.6229 55.7108 -207.235 -6.69099 91.2754 -180.848 -37.4401 PRESSAVG: 77480 48.6492 69.8193 39.0479 -21.0996 39.0757 -27.4274 37.3224 -145.054 -178.213 GPRESSAVG: 77480 39.6065 67.4178 32.2821 -12.6041 43.5291 -24.4573 50.7777 -144.698 -174.216 TIMING: 77480 CPU: 235.191, 0.00293377/step Wall: 235.191, 0.00293377/step, 0.344327 hours remaining, 203.730469 MB of memory in use. ENERGY: 77480 725.6187 2037.8116 1971.0730 105.1043 -206240.5712 17737.2321 110.5909 0.0000 34358.8672 -149194.2735 300.0645 -183553.1408 -149096.4940 299.2416 -119.7379 -87.5830 557657.7095 -30.1628 -30.3601 PRESSURE: 77520 -422.253 -45.8028 -82.0535 -100.04 -23.6483 -125.811 47.6076 -191.584 -185.327 GPRESSURE: 77520 -377.98 62.4904 -202.525 -264.688 -34.4859 -106.448 60.8999 -139.52 -123.265 PRESSAVG: 77520 -23.9884 19.6094 -42.4532 -53.8855 84.7137 -50.909 23.0819 -168.542 -114.135 GPRESSAVG: 77520 -21.144 31.9909 -35.7245 -73.984 82.6349 -53.2288 16.3338 -165.256 -115.261 TIMING: 77520 CPU: 235.308, 0.00292279/step Wall: 235.308, 0.00292279/step, 0.343006 hours remaining, 203.730469 MB of memory in use. ENERGY: 77520 775.7316 2110.1402 1991.7266 111.3431 -206204.9758 17688.3096 123.4155 0.0000 34280.4870 -149123.8222 299.3800 -183404.3092 -149038.5937 299.5617 -210.4095 -178.5767 557050.9873 -17.8032 -17.9232 PRESSURE: 77560 -15.164 -21.8059 -189.021 26.3256 -306.243 -14.253 -54.0441 51.5405 -116.867 GPRESSURE: 77560 58.7151 69.9175 -223.711 -26.0198 -283.626 -67.9418 -57.7838 39.0532 -110.783 PRESSAVG: 77560 149.04 19.2274 -134.839 14.236 -115.533 -99.5178 10.4654 -88.4619 5.5292 GPRESSAVG: 77560 149.636 18.7467 -132.13 10.4951 -112.529 -98.4447 8.11933 -90.7418 3.23331 TIMING: 77560 CPU: 235.424, 0.00290668/step Wall: 235.424, 0.00290668/step, 0.341082 hours remaining, 203.730469 MB of memory in use. ENERGY: 77560 744.9046 2019.5168 1979.9588 107.9735 -205968.6702 17721.4017 124.7872 0.0000 34119.5396 -149150.5881 297.9744 -183270.1276 -149045.4791 299.0839 -146.0912 -111.8979 556735.1770 13.0120 13.4468 PRESSURE: 77600 -81.8671 -74.974 -37.3151 42.6528 -293.077 -33.8451 53.0042 68.9724 -26.1818 GPRESSURE: 77600 -15.0107 -100.404 11.7528 159.876 -289.211 -32.3863 10.519 110.242 19.6907 PRESSAVG: 77600 16.1751 -0.500934 -24.1514 96.1451 -98.8571 -65.2555 79.5706 37.2173 28.9374 GPRESSAVG: 77600 24.4985 -4.49338 -38.5269 105.091 -96.3904 -60.8787 83.4282 29.1961 19.0833 TIMING: 77600 CPU: 235.541, 0.00291601/step Wall: 235.541, 0.00291601/step, 0.342145 hours remaining, 203.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 77600 717.7828 2074.1837 1984.6526 118.2975 -205945.3484 17619.2443 116.7554 0.0000 34176.2064 -149138.2258 298.4693 -183314.4322 -149040.6001 298.4751 -133.7085 -94.8438 557385.3072 -17.9149 -17.6029 PRESSURE: 77640 39.8417 39.049 5.07576 98.0977 -71.9157 -164.904 68.6394 -132.494 -101.538 GPRESSURE: 77640 69.7643 50.4156 34.7599 105.541 -33.5503 -185.013 188.116 -166.183 -71.7219 PRESSAVG: 77640 170.635 -127.829 -23.232 -28.7012 -127.906 -236.428 67.6826 -168.649 -37.6172 GPRESSAVG: 77640 163.051 -128.61 -17.7905 -27.017 -131.064 -244.315 66.0272 -156.376 -26.518 TIMING: 77640 CPU: 235.658, 0.0029367/step Wall: 235.658, 0.0029367/step, 0.34454 hours remaining, 203.730469 MB of memory in use. ENERGY: 77640 697.4666 2109.0771 1976.3282 109.3751 -205869.4155 17484.9597 107.5958 0.0000 34235.2091 -149149.4039 298.9846 -183384.6130 -149050.7383 299.2840 -44.5374 -11.8360 556741.2746 1.7038 1.8232 PRESSURE: 77680 139.417 11.1461 -138.217 47.1356 -55.3563 52.6386 -134.281 -57.3589 -272.051 GPRESSURE: 77680 182.22 -29.8796 -29.4416 100.393 -64.1012 97.9663 -137.854 -71.6909 -201.698 PRESSAVG: 77680 172.148 5.40782 -16.3679 31.9759 -54.6366 19.2776 15.6235 -35.4613 -137.911 GPRESSAVG: 77680 173.902 12.8649 -19.0637 32.5119 -51.9672 16.4938 24.5969 -31.1169 -142.523 TIMING: 77680 CPU: 235.775, 0.0029219/step Wall: 235.775, 0.00292191/step, 0.342772 hours remaining, 203.730469 MB of memory in use. ENERGY: 77680 720.6371 2057.8668 1986.3755 105.1908 -205723.5039 17528.0218 104.3893 0.0000 34034.8058 -149186.2167 297.2344 -183221.0226 -149092.4249 297.7404 -62.6634 -27.8597 557543.7547 -6.7999 -6.8627 PRESSURE: 77720 -138.794 -94.037 140.87 -9.36496 -119.465 87.6303 74.4053 -17.1908 -75.9422 GPRESSURE: 77720 -110.509 -37.7135 75.9443 -42.1391 -91.5858 116.723 118.074 -126.25 -35.6389 PRESSAVG: 77720 136.042 -48.4032 103.781 26.013 -148.168 116.784 69.6932 11.5884 -79.8952 GPRESSAVG: 77720 139.75 -51.5478 113.866 21.3141 -148.979 122.856 54.6023 0.0623546 -82.9391 TIMING: 77720 CPU: 235.892, 0.00291396/step Wall: 235.892, 0.00291396/step, 0.341808 hours remaining, 203.730469 MB of memory in use. ENERGY: 77720 713.3093 2062.1674 1994.2682 121.8146 -205937.8413 17644.4974 113.2670 0.0000 34102.0417 -149186.4758 297.8216 -183288.5174 -149098.3449 297.8944 -111.4003 -79.2447 556997.2535 -30.6737 -30.7224 PRESSURE: 77760 -193.245 24.659 22.8466 96.5788 131.745 198.125 -51.6728 137.542 -12.2897 GPRESSURE: 77760 -155.265 -32.2864 33.7602 142.491 122.794 121.245 -9.37515 66.9381 70.3837 PRESSAVG: 77760 -112.992 -55.1156 51.0297 18.8433 184.457 127.374 -13.4793 40.4389 -130.517 GPRESSAVG: 77760 -106.259 -62.6995 43.3795 24.5645 180.259 121.418 -4.77298 45.3027 -132.981 TIMING: 77760 CPU: 236.01, 0.00293978/step Wall: 236.01, 0.00293978/step, 0.344804 hours remaining, 203.730469 MB of memory in use. ENERGY: 77760 732.5146 2071.6825 2010.7564 99.6711 -206065.9958 17671.2812 110.7238 0.0000 34268.7253 -149100.6409 299.2773 -183369.3663 -149017.7363 298.7430 -24.5968 12.6373 555953.8976 -19.6843 -19.6605 PRESSURE: 77800 -180.949 70.5706 67.1155 106.379 -242.216 -98.7856 -6.75451 -15.328 344.262 GPRESSURE: 77800 -134.546 31.4215 83.7624 108.778 -210.321 41.5673 35.1489 -178.015 360.264 PRESSAVG: 77800 -114.131 -6.33243 51.1247 43.7682 -87.8683 -89.0901 -33.6653 -72.2447 216.697 GPRESSAVG: 77800 -119.082 3.87638 58.4098 41.4494 -84.5196 -84.4276 -45.6511 -73.7597 219.168 TIMING: 77800 CPU: 236.126, 0.00290832/step Wall: 236.126, 0.00290832/step, 0.341081 hours remaining, 203.730469 MB of memory in use. ENERGY: 77800 753.4359 2117.3125 1981.3003 100.3250 -205872.7802 17619.5239 121.1947 0.0000 34010.4288 -149169.2592 297.0215 -183179.6879 -149063.5969 298.5013 -26.3010 5.1323 555601.1023 4.8992 5.1887 PRESSURE: 77840 -150.439 -48.7961 162.019 -57.8106 2.8319 116.75 158.064 134.435 102.265 GPRESSURE: 77840 -117.911 -24.0883 48.8877 -81.7046 81.9715 61.3167 171.833 77.1813 96.925 PRESSAVG: 77840 -59.1566 -46.9747 82.4338 -22.7307 5.39648 -12.0407 39.0323 35.4995 106.61 GPRESSAVG: 77840 -66.5446 -55.4198 73.3268 -17.5141 10.9899 -11.683 51.8725 33.3297 107.077 TIMING: 77840 CPU: 236.243, 0.0029406/step Wall: 236.243, 0.0029406/step, 0.344834 hours remaining, 203.730469 MB of memory in use. ENERGY: 77840 726.4192 2062.2702 1986.9221 92.3424 -205931.7642 17627.9533 111.9095 0.0000 34076.4165 -149247.5309 297.5978 -183323.9474 -149148.0823 296.9457 -15.1142 20.3286 555945.5581 17.6167 17.1740 PRESSURE: 77880 -78.5116 98.1521 -21.3713 56.7091 -157.187 35.0427 26.9709 97.2154 280.039 GPRESSURE: 77880 -7.45532 91.4232 -88.6802 3.71298 -93.5214 40.0776 47.609 -20.8131 250.857 PRESSAVG: 77880 -74.1344 29.4178 5.24848 -4.4673 -7.75088 48.273 31.128 79.547 155.523 GPRESSAVG: 77880 -72.9919 37.0153 13.484 -11.7033 -14.0606 42.3968 25.1188 84.868 159.678 TIMING: 77880 CPU: 236.36, 0.00291305/step Wall: 236.36, 0.00291305/step, 0.341572 hours remaining, 203.730469 MB of memory in use. ENERGY: 77880 723.1792 2076.5592 1999.0731 102.6794 -206433.1697 17826.5301 111.0987 0.0000 34381.1606 -149212.8894 300.2592 -183594.0500 -149119.4570 298.7578 14.7801 49.9602 556034.3173 24.5459 24.2086 PRESSURE: 77920 232.053 20.0737 -45.169 -28.1964 79.0562 -62.2116 86.4891 26.1443 28.699 GPRESSURE: 77920 313.629 -37.1966 -54.5225 -41.6155 125.753 -113.401 43.2381 75.3104 -1.4612 PRESSAVG: 77920 34.8973 16.5879 -21.8471 -38.6968 -145.686 -12.5038 61.0046 80.7325 89.162 GPRESSAVG: 77920 35.9644 12.3432 -17.9985 -39.9948 -136.31 -3.60422 51.6255 71.5557 78.3997 TIMING: 77920 CPU: 236.478, 0.00295435/step Wall: 236.478, 0.00295434/step, 0.34638 hours remaining, 203.730469 MB of memory in use. ENERGY: 77920 699.5489 2129.5178 2002.3818 113.6786 -206410.6700 17937.6760 118.3526 0.0000 34219.7133 -149189.8009 298.8493 -183409.5142 -149088.5104 299.0779 113.2692 145.9738 556527.3367 -7.2090 -7.3153 PRESSURE: 77960 -204.427 -77.4132 -217.924 -49.9821 14.7322 -170.924 -115.258 -114.189 82.2092 GPRESSURE: 77960 -209.151 -57.74 -250.329 13.194 55.2842 -200.064 -96.2839 -94.2914 151.688 PRESSAVG: 77960 -77.4223 -39.1762 -80.3929 -42.5511 84.5899 44.9239 52.7128 104.769 26.4153 GPRESSAVG: 77960 -69.6987 -36.8236 -84.0517 -41.8393 73.4734 40.0657 57.5215 117.023 31.784 TIMING: 77960 CPU: 236.595, 0.00292013/step Wall: 236.595, 0.00292014/step, 0.342337 hours remaining, 203.730469 MB of memory in use. ENERGY: 77960 754.6690 2111.7929 1975.2398 114.0279 -206203.4875 17743.5976 118.8875 0.0000 34166.2120 -149219.0608 298.3820 -183385.2729 -149124.3940 299.1324 -35.8284 -0.7263 556789.3181 11.1943 11.8529 PRESSURE: 78000 -187.987 -50.0698 -42.233 35.0422 203.576 -79.1888 7.34977 -27.5985 243.766 GPRESSURE: 78000 -144.066 -32.9347 -27.0494 -18.4268 216.897 -60.9654 -68.4287 31.2087 278.742 PRESSAVG: 78000 -132.991 -100.67 -63.2292 -56.0265 117.465 -129.044 6.92734 -89.1911 30.3542 GPRESSAVG: 78000 -138.768 -95.7602 -72.9473 -50.9869 125.114 -122.028 20.3955 -93.4591 27.503 TIMING: 78000 CPU: 236.715, 0.00300581/step Wall: 236.715, 0.0030058/step, 0.352347 hours remaining, 203.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78000 694.5344 2066.3695 1990.1917 113.1296 -206390.2502 18005.8010 116.3888 0.0000 34103.8809 -149299.9543 297.8377 -183403.8352 -149201.4669 298.0636 86.4515 117.1910 557327.3765 4.9430 4.6164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 78040 38.5262 -53.502 -115.312 72.3627 87.257 -54.0138 -35.7709 11.5984 -119.017 GPRESSURE: 78040 119.205 -82.8755 -141.39 62.7752 42.9587 84.296 -97.6431 -37.7368 -46.5408 PRESSAVG: 78040 -30.6458 -44.2578 -98.5681 54.9623 109.258 -117.962 -37.1066 -39.1222 -10.0902 GPRESSAVG: 78040 -30.4369 -50.3852 -88.5425 54.9049 104.137 -119.091 -52.3906 -42.2503 -5.84423 TIMING: 78040 CPU: 236.879, 0.00409634/step Wall: 236.879, 0.00409634/step, 0.480136 hours remaining, 203.730469 MB of memory in use. ENERGY: 78040 710.7497 2089.5569 1999.8954 121.9526 -206525.0496 17830.1065 107.3647 0.0000 34260.0061 -149405.4177 299.2012 -183665.4238 -149312.2324 298.7904 2.2553 38.5411 556959.5018 22.8406 22.6186 PRESSURE: 78080 109.446 -24.1834 -38.5065 104.191 492.177 -138.8 -110.716 -134.749 564.715 GPRESSURE: 78080 141.668 -13.3853 -71.6175 19.7678 577.783 -39.2834 -43.1516 -122.7 538.223 PRESSAVG: 78080 -28.9653 -62.4287 -158.631 85.872 194.563 -141.606 -152.789 -106.174 -63.4885 GPRESSAVG: 78080 -27.4244 -69.0975 -163.748 76.3785 191.967 -137.455 -141.206 -106.103 -63.4705 TIMING: 78080 CPU: 236.997, 0.00294896/step Wall: 236.997, 0.00294896/step, 0.345618 hours remaining, 203.730469 MB of memory in use. ENERGY: 78080 681.2289 2079.8617 1994.9629 113.5887 -207157.1595 18430.4646 100.5690 0.0000 34281.4725 -149475.0111 299.3886 -183756.4836 -149367.4360 297.7524 388.7793 419.2244 555602.4589 34.0365 33.6906 PRESSURE: 78120 18.4144 32.2185 -26.2535 25.6847 193.026 -334.392 -81.6684 -365.693 -21.045 GPRESSURE: 78120 47.94 75.8835 -12.0268 34.9869 223.889 -263.012 -158.396 -340.831 35.3729 PRESSAVG: 78120 43.9702 -23.2433 18.304 36.3243 67.4685 -145.953 -53.3258 -157.37 -101.617 GPRESSAVG: 78120 44.1805 -12.276 13.3236 37.9273 70.9653 -148.775 -53.2876 -155.726 -103.937 TIMING: 78120 CPU: 237.116, 0.00296219/step Wall: 237.115, 0.00296219/step, 0.347136 hours remaining, 203.730469 MB of memory in use. ENERGY: 78120 765.3685 2026.5041 1992.9073 103.6453 -206648.6165 17957.6113 115.9090 0.0000 34192.6474 -149494.0236 298.6129 -183686.6711 -149405.6106 297.9181 63.4653 102.4006 557022.4325 3.2739 3.7364 PRESSURE: 78160 -234.729 11.8361 -65.3926 -23.1353 40.3432 -38.3686 -56.4365 -84.1929 -25.3663 GPRESSURE: 78160 -215.639 39.4984 48.337 -47.7027 99.8725 -75.1075 -102.032 -46.1741 -1.2601 PRESSAVG: 78160 -175.372 0.771411 -40.4262 -25.7177 79.0786 -171.758 -74.2489 -225.701 8.39842 GPRESSAVG: 78160 -179.278 -1.3787 -34.5718 -28.2894 81.2444 -177.593 -77.9119 -221.271 8.82322 TIMING: 78160 CPU: 237.233, 0.00292907/step Wall: 237.233, 0.00292907/step, 0.343222 hours remaining, 203.730469 MB of memory in use. ENERGY: 78160 727.0819 2092.3358 1958.6736 109.1283 -206356.4475 17768.6520 112.7811 0.0000 34046.1035 -149541.6913 297.3331 -183587.7948 -149448.8385 297.7067 -73.2507 -39.0090 557064.3791 -29.2985 -29.7367 PRESSURE: 78200 -60.2629 8.65798 -110.684 -42.5607 -46.2585 -123.611 -78.219 -68.6951 -12.7323 GPRESSURE: 78200 -54.5991 41.9339 -88.7713 -3.01926 3.80312 -25.4793 -150.433 -90.1594 25.0694 PRESSAVG: 78200 -35.5076 39.8667 -68.4762 -6.02055 67.3709 -18.6687 -40.9268 -4.40406 -11.9867 GPRESSAVG: 78200 -36.6605 35.4605 -75.02 -1.38024 62.8335 -23.6672 -33.6274 -1.11612 -5.65989 TIMING: 78200 CPU: 237.35, 0.0029292/step Wall: 237.35, 0.0029292/step, 0.343205 hours remaining, 203.730469 MB of memory in use. ENERGY: 78200 693.7181 2020.2127 1957.0575 117.3976 -206495.6553 17803.2994 113.4215 0.0000 34207.4610 -149583.0876 298.7423 -183790.5486 -149485.5960 296.8445 -39.7512 -8.5756 556639.9953 6.6255 6.8377 PRESSURE: 78240 -318.476 -63.1869 -48.076 -82.7741 -154.371 -259.803 -105.531 -174.847 -190.98 GPRESSURE: 78240 -312.461 -67.1769 -0.38446 -77.7227 -95.1289 -237.464 -112.228 -232.503 -164.085 PRESSAVG: 78240 -127.822 3.21959 -5.71704 -31.6767 -1.92346 -226.539 -3.17738 -157.871 7.29073 GPRESSAVG: 78240 -126.725 2.03742 -1.15883 -27.3404 -0.920951 -222.736 -9.95943 -162.134 5.01814 TIMING: 78240 CPU: 237.467, 0.00293798/step Wall: 237.467, 0.00293798/step, 0.344201 hours remaining, 203.730469 MB of memory in use. ENERGY: 78240 774.9163 2111.9777 1986.3428 112.1776 -206582.6090 17795.4531 102.4110 0.0000 34096.3546 -149602.9759 297.7719 -183699.3305 -149515.2808 297.6930 -221.2759 -190.5584 557017.4798 -40.8183 -40.8760 PRESSURE: 78280 -274.906 95.4994 8.69938 127.035 75.2811 -273.538 -96.6287 -201.307 113.745 GPRESSURE: 78280 -174.13 67.0057 -37.8814 107.899 39.0536 -223.493 -121.722 -164.743 138.801 PRESSAVG: 78280 -93.8609 2.59274 30.5635 12.6198 8.92408 -109.484 -72.4541 -17.1596 239.936 GPRESSAVG: 78280 -93.8937 9.24268 30.535 7.3596 12.4534 -103.671 -75.8873 -22.7092 237.043 TIMING: 78280 CPU: 237.585, 0.00293204/step Wall: 237.585, 0.00293204/step, 0.343472 hours remaining, 203.730469 MB of memory in use. ENERGY: 78280 731.9364 2027.9102 1981.2212 110.8532 -206740.6942 17843.5331 115.0148 0.0000 34383.0475 -149547.1779 300.2757 -183930.2254 -149452.2011 299.9071 -28.6265 1.2413 556417.6193 51.6664 51.8677 PRESSURE: 78320 -113.109 119.055 132.459 109.62 -443.433 -64.0261 78.4001 -8.88192 -249.934 GPRESSURE: 78320 -101.471 107.804 103.489 49.4158 -369.341 -63.3666 73.5482 16.0719 -230.08 PRESSAVG: 78320 -55.1765 40.343 20.8321 52.9512 -146.169 -189.957 -50.625 -123.561 73.2846 GPRESSAVG: 78320 -50.9035 29.8096 21.8594 58.5325 -149.645 -189.646 -55.741 -127.812 72.5762 TIMING: 78320 CPU: 237.703, 0.00294746/step Wall: 237.703, 0.00294746/step, 0.345246 hours remaining, 203.730469 MB of memory in use. ENERGY: 78320 744.6255 2024.7041 1965.8417 98.5155 -206250.8595 17648.3030 115.8977 0.0000 34126.3119 -149526.6601 298.0336 -183652.9721 -149431.5504 298.5973 -268.8253 -233.6305 557282.4981 -42.6871 -42.6574 PRESSURE: 78360 242.139 -78.4264 -14.8047 -107.035 143.952 55.6366 -102.486 92.5103 283.665 GPRESSURE: 78360 309.894 -67.5733 -23.3674 -135.072 215.536 95.8539 -108.626 16.6093 245.621 PRESSAVG: 78360 80.322 -82.6483 14.342 -106.284 -87.4619 -3.60459 -58.8562 38.2951 81.429 GPRESSAVG: 78360 75.9709 -77.158 8.99503 -106.923 -87.1437 -2.07049 -58.2271 33.0592 85.1539 TIMING: 78360 CPU: 237.819, 0.00290767/step Wall: 237.819, 0.00290766/step, 0.340552 hours remaining, 203.730469 MB of memory in use. ENERGY: 78360 709.0630 2067.6776 1957.5618 105.5399 -206537.6831 18118.8336 118.0109 0.0000 33981.5831 -149479.4131 296.7696 -183460.9963 -149385.4070 296.9012 223.2521 257.0169 555570.7334 24.7630 24.6604 PRESSURE: 78400 9.28207 168.882 -99.8038 128.764 -68.5941 84.0997 -103.553 98.8642 -85.3892 GPRESSURE: 78400 30.1576 101.433 -37.0934 102.635 -46.1606 97.4595 -62.7144 13.5019 -12.9401 PRESSAVG: 78400 -20.9808 21.6188 -85.9011 -8.21201 -3.279 -3.3734 -136.771 22.0206 65.559 GPRESSAVG: 78400 -19.1479 35.2789 -85.6776 -20.9308 -4.45387 -1.11726 -129.081 29.8349 65.5571 TIMING: 78400 CPU: 237.937, 0.00294341/step Wall: 237.937, 0.00294341/step, 0.344706 hours remaining, 203.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78400 733.4934 2074.5461 1957.2240 127.5831 -206255.8900 17758.2203 105.0837 0.0000 34109.7079 -149390.0314 297.8886 -183499.7394 -149285.7562 298.0277 -48.2337 -9.6477 556461.7547 13.7664 13.9851 PRESSURE: 78440 -212.592 56.4035 24.6287 9.00043 122.108 54.2048 30.0977 -27.1634 -44.6881 GPRESSURE: 78440 -137.504 52.5128 48.2372 -24.4674 182.363 44.4959 -54.0815 -54.8166 -87.9968 PRESSAVG: 78440 58.635 128.187 -13.0095 87.756 -79.9863 111.716 -25.5683 75.7194 -29.5286 GPRESSAVG: 78440 55.6252 115.34 -7.50603 94.3322 -75.1012 101.749 -29.2473 82.1003 -31.307 TIMING: 78440 CPU: 238.055, 0.00295025/step Wall: 238.055, 0.00295025/step, 0.345474 hours remaining, 203.730469 MB of memory in use. ENERGY: 78440 737.2080 2038.9926 1979.3396 112.9295 -206289.9647 17638.9256 101.4073 0.0000 34342.9226 -149338.2395 299.9253 -183681.1621 -149251.8716 298.7929 -45.0574 -14.3792 556008.4762 -16.9600 -16.9277 PRESSURE: 78480 -34.2768 -40.8191 -38.2278 -118.759 339.581 202.732 70.6948 106.105 -283.762 GPRESSURE: 78480 -3.6397 -21.2922 -98.5216 -94.2483 358.807 264.636 77.4506 32.2402 -219.755 PRESSAVG: 78480 -95.8677 85.9124 -62.7821 22.7003 211.141 86.7175 5.00274 -12.6185 13.9783 GPRESSAVG: 78480 -95.8258 87.0743 -76.9009 28.865 214.347 81.4726 15.0441 -9.44319 10.7642 TIMING: 78480 CPU: 238.172, 0.00293164/step Wall: 238.172, 0.00293164/step, 0.343263 hours remaining, 203.730469 MB of memory in use. ENERGY: 78480 753.4929 2079.6428 1990.1257 107.8469 -206326.1819 17931.4340 112.2067 0.0000 34017.3909 -149334.0420 297.0823 -183351.4329 -149244.1191 299.2672 7.1808 45.1373 556682.3646 43.0839 43.0953 PRESSURE: 78520 -440.109 -42.954 -141.241 -55.3593 -273.539 142.042 -42.879 18.031 -76.2888 GPRESSURE: 78520 -414.379 -33.8703 -127.839 -20.5733 -205.489 136.048 -93.5542 45.3182 -76.1978 PRESSAVG: 78520 -69.4059 -31.2233 -88.4078 -73.9221 171.547 51.6685 24.7675 -58.9675 -150.552 GPRESSAVG: 78520 -59.4256 -42.9205 -64.5462 -66.9294 163.88 65.0631 8.47409 -68.6134 -153.513 TIMING: 78520 CPU: 238.289, 0.00291918/step Wall: 238.289, 0.00291918/step, 0.341772 hours remaining, 203.730469 MB of memory in use. ENERGY: 78520 750.6429 2057.8783 2003.1355 120.6947 -206009.9041 17468.5387 116.3369 0.0000 34196.4057 -149296.2714 298.6457 -183492.6771 -149194.1433 298.9724 -263.3124 -232.0220 556959.8275 -16.1369 -16.3529 PRESSURE: 78560 -200.168 -35.0853 83.3729 -66.6735 -62.5574 215.362 142.046 -20.5284 -300.675 GPRESSURE: 78560 -236.391 9.69222 -51.427 -74.4291 15.6009 162.219 213.352 -5.17374 -240.115 PRESSAVG: 78560 -169.768 -14.9027 -81.4316 -41.2688 112.289 109.143 -3.0428 -73.2887 -74.1937 GPRESSAVG: 78560 -173.517 5.95724 -89.3229 -52.8091 111.798 105.079 7.88357 -71.3105 -70.5951 TIMING: 78560 CPU: 238.408, 0.00297558/step Wall: 238.408, 0.00297558/step, 0.348341 hours remaining, 203.730469 MB of memory in use. ENERGY: 78560 754.6480 2107.8280 1958.3076 114.1814 -205844.2240 17600.2662 116.2002 0.0000 33912.3306 -149280.4618 296.1648 -183192.7925 -149189.7049 298.2921 -187.8002 -153.6349 556757.6739 -43.8909 -44.1047 PRESSURE: 78600 -293.938 -128.336 -331.212 -133.389 -428.661 100.896 -242.63 -23.351 -140.78 GPRESSURE: 78600 -212.737 -100.754 -344.678 -124.642 -416.855 182.641 -230.762 -105.01 -136.041 PRESSAVG: 78600 -112.98 -85.7622 -10.1046 -98.9927 82.37 107.711 52.6635 -79.3717 -0.603859 GPRESSAVG: 78600 -116.468 -96.0713 -12.1856 -97.8708 76.27 101.315 49.108 -78.3617 9.25275 TIMING: 78600 CPU: 238.525, 0.00292587/step Wall: 238.525, 0.00292587/step, 0.34249 hours remaining, 203.730469 MB of memory in use. ENERGY: 78600 755.2667 2088.2318 1977.1873 105.2611 -205906.6178 17467.9621 117.5742 0.0000 34189.0012 -149206.1333 298.5811 -183395.1345 -149105.2610 297.6490 -287.7931 -255.2107 555956.7256 -10.4046 -10.3152 PRESSURE: 78640 254.352 7.89856 -102.208 -13.5544 96.2288 219.39 51.8671 106.821 147.366 GPRESSURE: 78640 274.652 -12.5775 -77.4639 -55.2903 172.564 178.576 95.6495 142.66 161.708 PRESSAVG: 78640 -21.5755 -15.4139 -136.051 -25.7308 -41.5823 137.619 -5.10073 47.9463 75.0352 GPRESSAVG: 78640 -21.1077 -13.7355 -132.048 -25.7 -37.2154 148.514 -5.13738 48.6941 70.9097 TIMING: 78640 CPU: 238.642, 0.00294095/step Wall: 238.642, 0.00294095/step, 0.344222 hours remaining, 203.730469 MB of memory in use. ENERGY: 78640 746.7269 2070.2628 1976.2049 102.7442 -206411.2413 17994.1371 106.2382 0.0000 34245.5374 -149169.3898 299.0748 -183414.9272 -149067.5077 298.6962 165.9823 202.9747 555150.2398 3.9592 4.1956 PRESSURE: 78680 -94.6668 -35.2401 -57.2171 -37.3964 -86.4739 121.034 82.4474 15.6548 9.78202 GPRESSURE: 78680 -63.1545 -10.7759 11.3578 -0.360435 -69.707 113.306 38.2006 -11.456 61.0314 PRESSAVG: 78680 85.8244 -7.50588 -110.223 -24.9827 -104.906 77.5657 41.2433 -55.5373 115.297 GPRESSAVG: 78680 86.4266 -7.43372 -119.562 -32.8945 -103.018 82.8669 39.4161 -55.9613 112.426 TIMING: 78680 CPU: 238.76, 0.0029344/step Wall: 238.76, 0.00293439/step, 0.343422 hours remaining, 203.730469 MB of memory in use. ENERGY: 78680 745.2770 2084.8650 1957.2870 122.0319 -206271.1450 17794.4108 105.2970 0.0000 34357.1830 -149104.7934 300.0498 -183461.9764 -149007.8242 299.2312 -57.1196 -23.9434 555383.3236 32.0720 31.9447 PRESSURE: 78720 -54.5448 -154.427 59.9588 -162.087 12.0494 6.42291 62.9891 6.61016 -196.031 GPRESSURE: 78720 -17.6292 -186.022 55.9679 -204.842 24.188 66.7674 105.625 15.4 -129.336 PRESSAVG: 78720 -131.86 -73.8995 -17.8939 -75.9673 45.1962 67.29 47.0395 1.56463 108.736 GPRESSAVG: 78720 -132.582 -78.0227 -14.6025 -66.0194 42.067 56.9604 54.2568 0.1015 112.554 TIMING: 78720 CPU: 238.879, 0.00298694/step Wall: 238.879, 0.00298694/step, 0.349539 hours remaining, 203.734375 MB of memory in use. ENERGY: 78720 726.8765 2090.5679 1974.0356 113.3669 -206051.1763 17597.7092 114.0719 0.0000 34371.4289 -149063.1194 300.1742 -183434.5482 -148970.6895 298.6569 -79.5088 -40.9256 556741.4493 7.3573 7.3462 PRESSURE: 78760 90.5868 6.84848 154.275 -24.4934 7.19316 -227.568 118.443 -30.2723 158.463 GPRESSURE: 78760 119.188 73.6282 142.224 -79.6583 26.7053 -209.797 107.319 -2.3857 214.131 PRESSAVG: 78760 80.8418 -25.8297 82.6613 -50.5987 -26.1489 -128.109 63.1867 -18.9577 -42.6427 GPRESSAVG: 78760 77.675 -20.9242 80.5648 -50.8742 -19.2439 -117.265 60.3722 -19.5863 -46.7475 TIMING: 78760 CPU: 238.997, 0.00294005/step Wall: 238.997, 0.00294005/step, 0.344019 hours remaining, 203.734375 MB of memory in use. ENERGY: 78760 729.8526 2074.4715 1961.3353 119.2961 -206144.0861 17942.8400 113.8968 0.0000 34108.1590 -149094.2349 297.8750 -183202.3939 -149006.8960 298.7772 85.4142 120.0082 557483.0204 4.0168 3.8945 PRESSURE: 78800 216.299 -149.045 21.2908 -117.346 49.3629 -460.545 -85.0191 -265.354 356.397 GPRESSURE: 78800 282.037 -98.3722 102.631 -145.389 113.132 -369.461 -25.0381 -267.743 324.422 PRESSAVG: 78800 -79.3909 1.86134 148.416 8.39131 30.7772 -138.015 72.2591 85.3122 70.5999 GPRESSAVG: 78800 -69.8309 -2.78031 160.102 0.19256 25.5532 -144.477 71.053 78.0236 66.0745 TIMING: 78800 CPU: 239.114, 0.00292224/step Wall: 239.114, 0.00292224/step, 0.341902 hours remaining, 203.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 78800 719.5030 1995.8953 2000.6109 132.5021 -206382.2062 18057.7484 116.0522 0.0000 34285.5057 -149074.3887 299.4238 -183359.8944 -148985.3091 299.3951 207.3530 239.8639 557413.4936 7.3287 7.2656 PRESSURE: 78840 -227.93 -21.4458 -135.798 40.4383 -150.43 -63.5525 -118.354 13.059 -58.8263 GPRESSURE: 78840 -237.659 20.2881 -149.32 -39.2862 -117.919 -37.9994 -107.874 66.1899 21.5632 PRESSAVG: 78840 9.53855 -50.4578 -8.96397 1.23259 53.1601 -190.12 -63.0672 -61.9135 22.2746 GPRESSAVG: 78840 11.5431 -51.3402 -14.0893 12.1229 50.7011 -193.493 -62.6663 -58.757 24.5389 TIMING: 78840 CPU: 239.231, 0.00292835/step Wall: 239.231, 0.00292835/step, 0.342585 hours remaining, 203.734375 MB of memory in use. ENERGY: 78840 743.2813 2048.8646 1952.5029 107.2399 -206121.1788 17573.8648 126.1538 0.0000 34430.2076 -149139.0639 300.6876 -183569.2716 -149036.2636 300.2208 -145.7289 -111.3384 557161.6743 28.3244 28.9277 PRESSURE: 78880 -87.7965 -133.101 -22.8391 -98.5699 -228.177 -123.451 22.2737 21.217 -59.0113 GPRESSURE: 78880 -90.7311 -161.943 -42.3902 -103.5 -207.417 -3.39706 26.492 -49.6724 24.2248 PRESSAVG: 78880 -76.4532 -63.9274 -122.661 -13.536 -62.3245 -85.194 -62.2662 28.1268 99.5853 GPRESSAVG: 78880 -83.4011 -58.2212 -119.119 -12.5161 -61.1323 -72.378 -62.6898 21.5534 103.425 TIMING: 78880 CPU: 239.348, 0.0029301/step Wall: 239.348, 0.0029301/step, 0.342756 hours remaining, 203.734375 MB of memory in use. ENERGY: 78880 741.7429 2047.1226 1982.5597 121.0997 -205951.4177 17646.4314 128.9569 0.0000 34174.1690 -149109.3355 298.4515 -183283.5045 -149017.7709 298.8100 -124.9950 -91.3076 557057.0906 -13.0641 -13.7028 PRESSURE: 78920 96.6933 -71.563 270.858 -84.2544 -4.2618 -181.029 293.171 -64.9423 131.923 GPRESSURE: 78920 149.59 -53.2336 332.235 -84.8206 50.8726 -191.583 269.481 -53.3599 135.455 PRESSAVG: 78920 -14.0458 -14.4295 30.3699 -5.08498 -77.2173 -187.989 58.6575 -58.1644 43.6496 GPRESSAVG: 78920 -12.2697 -11.1036 37.8292 -14.2832 -72.65 -208.042 47.1117 -50.1625 39.4063 TIMING: 78920 CPU: 239.466, 0.0029466/step Wall: 239.466, 0.0029466/step, 0.344654 hours remaining, 203.734375 MB of memory in use. ENERGY: 78920 734.4284 2087.4765 1960.5065 111.1659 -206140.8277 17786.0903 108.5241 0.0000 34231.8884 -149120.7476 298.9556 -183352.6360 -149017.4891 299.4357 74.7850 111.9727 554892.1319 -15.8712 -15.1711 PRESSURE: 78960 -143.24 -109.129 -150.243 -143.311 -342.531 -0.257215 -151.389 5.38669 119.643 GPRESSURE: 78960 -117.619 -67.391 -132.047 -229.094 -264.284 75.9453 -198.88 17.0703 123.608 PRESSAVG: 78960 89.5436 -40.264 -26.9926 -66.5811 -49.7647 -63.8717 -29.9744 -11.604 178.904 GPRESSAVG: 78960 91.8478 -50.8267 -31.5532 -67.1319 -48.936 -53.1472 -24.8507 -16.7972 174.876 TIMING: 78960 CPU: 239.582, 0.00290113/step Wall: 239.582, 0.00290113/step, 0.339303 hours remaining, 203.734375 MB of memory in use. ENERGY: 78960 713.0681 2080.1214 1961.8767 109.0979 -205866.5805 17619.6485 110.6016 0.0000 34156.9884 -149115.1779 298.3015 -183272.1663 -149027.3815 299.1369 -122.0424 -86.0981 555952.7656 72.8943 72.5961 PRESSURE: 79000 57.9221 62.2607 49.7032 51.8221 62.7477 8.33574 91.8731 -35.6191 -59.2363 GPRESSURE: 79000 113.309 38.7054 60.4134 22.93 100.357 -0.903532 53.5547 -70.1746 -56.5513 PRESSAVG: 79000 -39.612 -36.2171 -60.9848 -60.1907 -90.8096 22.7895 -32.1429 4.67532 9.88009 GPRESSAVG: 79000 -41.6706 -30.6055 -65.6801 -59.8272 -90.884 32.1178 -33.4775 9.47821 12.0067 TIMING: 79000 CPU: 239.7, 0.0029493/step Wall: 239.7, 0.0029493/step, 0.344905 hours remaining, 203.734375 MB of memory in use. ENERGY: 79000 741.5133 2081.8363 1995.0849 106.1619 -205971.3606 17774.5322 123.0652 0.0000 34087.6208 -149061.5459 297.6957 -183149.1667 -148971.4851 297.6420 20.4778 52.3717 556135.2136 -40.1805 -40.1827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE Equilibration.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 83.5005 -3.32622 -85.0569 -3.7608 -188.449 116.853 1.48026 47.4519 326.38 GPRESSURE: 79040 102.269 -22.6341 -10.4784 47.4244 -152.492 34.3301 -14.9295 80.7996 381.307 PRESSAVG: 79040 78.521 -150.565 -55.1566 -155.758 -108.493 66.0799 19.0985 -8.17088 69.8895 GPRESSAVG: 79040 77.9972 -142.429 -55.2488 -155.686 -111.003 60.8917 24.4804 -14.2954 73.1416 TIMING: 79040 CPU: 239.996, 0.00740629/step Wall: 239.996, 0.00740628/step, 0.866041 hours remaining, 203.734375 MB of memory in use. ENERGY: 79040 753.9673 2107.4143 1969.1529 109.6322 -206567.2326 18105.0467 115.0148 0.0000 34294.8853 -149112.1191 299.5058 -183407.0044 -149019.6645 299.0153 73.8106 110.3611 555296.2540 13.3060 13.3787 PRESSURE: 79080 -76.6674 -82.5739 105.25 -18.6753 -154.402 -107.114 178.811 -85.5096 -216.386 GPRESSURE: 79080 8.05906 -128.506 39.8571 28.7892 -126.542 -151.606 165.622 -29.7971 -221.844 PRESSAVG: 79080 9.32484 -6.88396 -70.8039 19.9946 -24.069 -18.5052 6.23716 -47.2981 52.1783 GPRESSAVG: 79080 4.56297 -9.04799 -75.8151 23.1425 -21.666 -27.5913 7.38901 -41.2105 54.3404 TIMING: 79080 CPU: 240.114, 0.00293642/step Wall: 240.114, 0.00293642/step, 0.343333 hours remaining, 203.734375 MB of memory in use. ENERGY: 79080 722.4007 2051.0094 1978.8485 116.8541 -206159.8288 17778.5506 115.1789 0.0000 34272.2272 -149124.7594 299.3079 -183396.9866 -149030.7868 299.2021 -149.1520 -113.4424 556847.4287 12.4781 12.4124 PRESSURE: 79120 -20.2028 -10.9661 -82.0391 88.0007 -83.4724 -153.172 1.68857 -45.0002 -132.782 GPRESSURE: 79120 27.1127 -26.2281 -28.7624 90.9876 -73.0873 -262.605 -110.65 -13.8615 -76.9174 PRESSAVG: 79120 104.333 -110.233 13.6406 -19.1498 -80.0877 -173.8 89.5284 -100.562 46.6105 GPRESSAVG: 79120 107.05 -120.496 21.6662 -12.7958 -81.5917 -174.069 85.431 -101.677 44.4643 TIMING: 79120 CPU: 240.23, 0.00291529/step Wall: 240.23, 0.00291529/step, 0.34083 hours remaining, 203.734375 MB of memory in use. ENERGY: 79120 747.6463 2071.7099 1999.8243 117.6871 -206094.6115 17668.0838 115.7610 0.0000 34283.2640 -149090.6350 299.4043 -183373.8991 -148993.4430 299.6734 -78.8190 -40.9640 557570.4484 23.6186 23.3074 PRESSURE: 79160 -196.596 51.3493 -157.44 103.439 -235.717 -161.766 -8.95831 -52.2204 99.733 GPRESSURE: 79160 -166.16 -19.8471 -150.096 108.107 -172.697 -207.195 23.1062 7.96597 115.256 PRESSAVG: 79160 -16.5217 -40.9898 -95.1197 42.2075 -92.5632 -158.688 18.6546 -48.1386 88.9039 GPRESSAVG: 79160 -15.231 -35.4618 -93.133 43.614 -96.1608 -158.222 18.3676 -32.8565 90.3423 TIMING: 79160 CPU: 240.347, 0.00290814/step Wall: 240.347, 0.00290814/step, 0.339962 hours remaining, 203.734375 MB of memory in use. ENERGY: 79160 743.0258 2056.3924 1985.7795 109.4050 -205930.5813 17601.9967 114.2611 0.0000 34194.0268 -149125.6941 298.6249 -183319.7209 -149027.8801 298.8004 -110.8600 -74.5339 557349.3215 -6.7270 -7.0165 PRESSURE: 79200 381.735 129.616 0.758463 130.024 -29.879 -37.5969 49.2542 30.0985 -288.473 GPRESSURE: 79200 409.667 109.273 -49.7578 130.447 -7.74066 -36.6551 58.1053 -6.92355 -235.889 PRESSAVG: 79200 176.514 -104.356 -75.0879 -74.5023 -176.991 -76.9216 38.9563 10.7879 -62.8208 GPRESSAVG: 79200 173.201 -105.107 -72.7862 -79.0836 -175.767 -75.3689 37.2259 -3.16825 -61.0083 TIMING: 79200 CPU: 240.462, 0.002887/step Wall: 240.462, 0.002887/step, 0.337459 hours remaining, 203.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79200 710.8356 2086.2552 1992.4010 110.5753 -206073.7647 17870.9094 112.0347 0.0000 34175.3090 -149015.4444 298.4615 -183190.7534 -148920.8140 298.8735 21.1276 55.3457 557216.4261 -21.0995 -21.1916 PRESSURE: 79240 180.057 12.2109 -67.4088 -85.6683 25.7443 22.5445 -42.0125 2.687 292.078 GPRESSURE: 79240 236.132 20.6649 -78.1481 -69.0732 81.9631 22.5126 19.4008 -53.7584 281.617 PRESSAVG: 79240 98.3089 67.4451 31.4933 0.873552 -123.594 -62.9316 53.2254 -27.2982 77.3109 GPRESSAVG: 79240 103.894 70.5069 25.9881 0.489624 -126.878 -55.5758 55.842 -32.279 74.053 TIMING: 79240 CPU: 240.578, 0.00290651/step Wall: 240.578, 0.00290651/step, 0.339706 hours remaining, 203.734375 MB of memory in use. ENERGY: 79240 697.3140 2079.4264 1970.9719 110.2538 -206221.3949 18096.0869 112.0394 0.0000 34150.3367 -149004.9659 298.2434 -183155.3026 -148908.6819 298.6464 165.9595 199.9039 556656.5600 17.3419 17.0232 PRESSURE: 79280 -104.445 23.1266 45.8154 -123.359 -395.625 153.458 57.4343 12.6646 74.5402 GPRESSURE: 79280 -95.1452 -7.73023 120.954 -85.1686 -337.016 165.55 76.1015 -47.9439 110.786 PRESSAVG: 79280 135.052 83.0747 46.8026 -31.8296 -131.596 2.57386 75.8829 -86.8719 106.731 GPRESSAVG: 79280 130.918 81.0217 39.1036 -24.3175 -129.537 -2.98689 82.7624 -71.5456 109.468 TIMING: 79280 CPU: 240.696, 0.00293472/step Wall: 240.696, 0.00293472/step, 0.342971 hours remaining, 203.734375 MB of memory in use. ENERGY: 79280 720.7337 2071.1013 1993.7836 126.3519 -205835.9727 17584.6016 115.0336 0.0000 34225.4534 -148998.9137 298.8994 -183224.3671 -148898.6368 298.2285 -141.8435 -107.1250 557470.6371 36.7287 36.9495 PRESSURE: 79320 -292.171 108.935 51.4992 -42.1321 -525.427 19.9789 -15.8191 -83.1204 -195.843 GPRESSURE: 79320 -339.369 115.581 52.0458 -83.6372 -441.237 101.541 51.4334 -149.845 -145.626 PRESSAVG: 79320 -80.8117 81.3643 -17.591 -76.623 -159.838 96.1923 -50.9236 -40.5568 209.706 GPRESSAVG: 79320 -85.3491 75.9228 -14.6471 -83.7782 -157.358 99.5331 -54.5326 -55.3307 210.817 TIMING: 79320 CPU: 240.813, 0.00292373/step Wall: 240.813, 0.00292373/step, 0.341655 hours remaining, 203.734375 MB of memory in use. ENERGY: 79320 720.6253 2072.7167 1984.5117 111.0882 -205562.2915 17309.3476 121.4674 0.0000 34266.5973 -148975.9374 299.2587 -183242.5347 -148883.9841 298.6409 -337.8134 -308.7438 558346.1566 -10.3147 -10.6300 PRESSURE: 79360 265.129 -14.5461 156.261 -94.0771 29.7353 -29.0165 0.278157 -26.6623 217.936 GPRESSURE: 79360 272.641 25.8396 123.54 -51.149 57.6293 83.6115 43.5116 25.4635 287.181 PRESSAVG: 79360 27.6585 19.2562 177.941 -98.7593 -123.037 114.038 67.1008 65.5636 119.422 GPRESSAVG: 79360 24.6804 19.3111 174.569 -104.607 -116.786 117.852 60.527 66.0269 116.611 TIMING: 79360 CPU: 240.929, 0.00291136/step Wall: 240.929, 0.00291136/step, 0.340177 hours remaining, 203.734375 MB of memory in use. ENERGY: 79360 722.8282 2090.1807 1968.6803 116.5547 -206179.3929 17778.6194 111.7390 0.0000 34361.3299 -149029.4609 300.0860 -183390.7908 -148935.3638 299.5798 170.9332 205.8169 556783.9753 8.0146 8.1684 PRESSURE: 79400 238.487 131.553 372.658 83.7297 90.0173 -31.4048 157.165 47.1324 228.797 GPRESSURE: 79400 315.171 120.569 343.486 102.739 67.0885 40.5145 213.363 71.2552 268.084 PRESSAVG: 79400 38.4618 113.713 240.415 55.5472 -19.7969 -13.3693 49.2193 33.7767 21.2832 GPRESSAVG: 79400 48.608 114.107 244.056 63.3919 -32.5641 -24.0415 53.3428 36.9946 24.6717 TIMING: 79400 CPU: 241.047, 0.00295937/step Wall: 241.047, 0.00295937/step, 0.345753 hours remaining, 203.734375 MB of memory in use. ENERGY: 79400 726.1260 2075.0077 1994.0481 118.0965 -206431.6735 18125.0852 120.3481 0.0000 34300.6150 -148972.3468 299.5558 -183272.9619 -148876.5058 298.6026 185.7672 216.7813 557227.3288 13.3160 13.5719 PRESSURE: 79440 138.088 128.823 88.1664 130.989 147.18 28.8678 -9.78477 65.8644 54.869 GPRESSURE: 79440 182.776 45.8296 79.653 183.682 145.84 60.8809 -24.9329 95.2926 104.404 PRESSAVG: 79440 131.464 32.1291 141.417 23.4253 -133.238 2.57959 -29.2789 75.5035 75.4598 GPRESSAVG: 79440 129.032 35.8231 150.84 20.6983 -129.636 4.56976 -31.4312 81.6127 74.5888 TIMING: 79440 CPU: 241.164, 0.00291102/step Wall: 241.164, 0.00291102/step, 0.340071 hours remaining, 203.734375 MB of memory in use. ENERGY: 79440 770.8294 2108.9202 1972.2027 111.7693 -206380.8137 18104.3683 117.2632 0.0000 34206.6031 -148988.8573 298.7348 -183195.4605 -148890.6646 299.0648 113.3792 144.3400 557421.9663 24.5620 24.6616 PRESSURE: 79480 -232.041 -52.0592 -14.8178 -45.4403 -210.544 148.346 40.8855 97.551 107.183 GPRESSURE: 79480 -188.197 11.3479 63.4044 -41.9026 -196.181 169.988 -32.498 98.9774 159.177 PRESSAVG: 79480 35.3981 9.75984 37.4253 9.02233 -137.978 9.86717 17.6857 -2.97746 -39.855 GPRESSAVG: 79480 35.8245 16.496 29.6183 15.4222 -136.394 27.3122 23.7612 -14.3596 -40.5836 TIMING: 79480 CPU: 241.281, 0.00292097/step Wall: 241.281, 0.00292097/step, 0.341201 hours remaining, 203.734375 MB of memory in use. ENERGY: 79480 710.4632 2088.5707 1969.8490 113.8864 -206274.9372 17894.5452 120.8654 0.0000 34351.9736 -149024.7838 300.0043 -183376.7574 -148927.3506 299.2999 -111.8010 -75.0669 557864.1133 -47.4781 -47.0511 PRESSURE: 79520 96.2303 22.9718 46.5769 -0.505099 -161.095 35.6863 187.378 31.8263 -1.50932 GPRESSURE: 79520 141.931 18.7783 68.1932 -61.7748 -113.433 24.3064 196.457 34.7516 15.936 PRESSAVG: 79520 -24.1732 -43.5922 -28.3122 -47.7247 -5.47553 48.2661 81.5483 14.0253 35.8548 GPRESSAVG: 79520 -13.861 -54.0708 -17.0006 -44.2102 -10.8328 31.9753 63.2958 16.9641 31.2959 TIMING: 79520 CPU: 241.397, 0.00289567/step Wall: 241.397, 0.00289567/step, 0.338214 hours remaining, 203.734375 MB of memory in use. ENERGY: 79520 728.6696 2060.1268 1995.4184 126.7376 -206381.4587 18029.6013 130.6948 0.0000 34255.5060 -149054.7044 299.1619 -183310.2104 -148956.5290 300.2827 -22.1248 14.8112 557708.3358 2.0687 2.2007 PRESSURE: 79560 267.451 -165.698 42.1493 -143.424 26.047 -17.6954 211.161 17.1648 145.394 GPRESSURE: 79560 264.215 -88.0682 18.6078 -200.363 102.461 -124.154 158.362 131.423 167.466 PRESSAVG: 79560 88.6584 -79.912 5.84327 -90.0827 -103.631 -81.459 155.007 -81.6151 -35.5694 GPRESSAVG: 79560 80.0428 -67.6988 -5.35251 -102.617 -100.888 -80.2095 168.097 -77.067 -30.6136 TIMING: 79560 CPU: 241.514, 0.00292535/step Wall: 241.514, 0.00292535/step, 0.341649 hours remaining, 203.734375 MB of memory in use. ENERGY: 79560 715.8524 2083.9291 1981.6405 100.3865 -206781.8051 18279.6001 124.7864 0.0000 34436.8738 -149058.7363 300.7458 -183495.6101 -148957.4134 299.5318 146.2976 178.0474 556866.3869 -16.8472 -17.1530 PRESSURE: 79600 225.596 -29.339 -90.8733 -31.7929 83.9413 11.5879 33.4445 -40.6687 -85.2278 GPRESSURE: 79600 177.481 -33.1223 -106.139 -56.0347 118.566 27.76 -41.5401 -12.5294 26.5468 PRESSAVG: 79600 30.799 -95.8202 -100.217 -69.903 16.1265 22.0489 58.8437 18.8337 64.7929 GPRESSAVG: 79600 29.8319 -102.304 -98.0594 -68.9081 16.424 19.943 57.829 21.2422 65.1662 TIMING: 79600 CPU: 241.629, 0.00289017/step Wall: 241.629, 0.00289018/step, 0.337508 hours remaining, 203.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 79600 748.7388 2049.7518 1956.7761 114.6602 -206044.0743 17853.8392 110.5688 0.0000 34133.8691 -149075.8702 298.0996 -183209.7394 -148983.7896 299.3097 74.7699 107.5313 556960.3445 37.2395 37.1407 PRESSURE: 79640 -93.9625 3.21805 77.4178 -38.1142 -17.8807 129.217 48.2514 10.882 26.8845 GPRESSURE: 79640 -60.3662 58.4416 129.706 -51.043 11.6157 17.5086 -56.8899 77.333 55.8372 PRESSAVG: 79640 30.2737 -25.2336 67.2224 -50.8469 -59.7731 -8.38701 109.9 -109.577 49.8604 GPRESSAVG: 79640 29.7629 -27.5897 71.9852 -48.2693 -58.9632 0.318187 113.412 -108.307 47.5796 TIMING: 79640 CPU: 241.746, 0.00293038/step Wall: 241.746, 0.00293038/step, 0.342171 hours remaining, 203.734375 MB of memory in use. ENERGY: 79640 726.3321 2070.2761 1956.8679 117.0342 -205996.8033 17641.3437 109.4605 0.0000 34255.3157 -149120.1731 299.1602 -183375.4887 -149022.5769 298.5372 -28.3195 2.3622 556335.4215 6.7870 6.1264 PRESSURE: 79680 -302.012 -14.6104 -59.6434 -116.382 -201.933 49.6496 -76.047 -53.3933 -16.0098 GPRESSURE: 79680 -230.793 -56.4751 -51.3135 -39.1719 -200.581 156.643 -59.687 -93.9997 11.097 PRESSAVG: 79680 -67.8178 139.761 -10.0969 76.5786 -64.5525 61.2064 -48.0901 -42.5788 -0.98291 GPRESSAVG: 79680 -67.1269 138.257 -9.96939 78.4885 -62.3712 63.7951 -47.1669 -39.6912 -3.42989 TIMING: 79680 CPU: 241.864, 0.00294099/step Wall: 241.864, 0.00294099/step, 0.343377 hours remaining, 203.734375 MB of memory in use. ENERGY: 79680 712.5171 2046.0003 1969.5397 104.2223 -205785.1359 17423.4359 116.8987 0.0000 34286.6449 -149125.8770 299.4338 -183412.5219 -149022.4790 299.4393 -173.3181 -140.0922 557021.3493 -44.4511 -44.3093 PRESSURE: 79720 346.825 70.5825 29.9555 -102.843 -160.515 83.9647 17.5977 16.8488 -46.6534 GPRESSURE: 79720 363.009 69.3728 51.6079 -91.0557 -154.846 10.739 90.8541 23.0834 48.2076 PRESSAVG: 79720 1.63734 87.3867 87.4056 -59.6594 -130.723 75.0914 82.9244 -11.6499 30.1304 GPRESSAVG: 79720 3.23608 87.7594 80.4608 -66.2912 -140.211 73.9538 86.9071 -19.5262 38.5974 TIMING: 79720 CPU: 241.982, 0.00294262/step Wall: 241.982, 0.00294262/step, 0.343534 hours remaining, 203.734375 MB of memory in use. ENERGY: 79720 689.1326 2063.9935 1986.1123 117.1657 -206084.6121 17881.9284 123.8336 0.0000 34158.8763 -149063.5697 298.3180 -183222.4459 -148968.8118 298.1377 46.5523 85.4568 556626.3364 -32.9850 -32.7925 PRESSURE: 79760 -170.368 124.743 57.3032 -6.22654 133.083 259.175 15.6641 220.157 74.1787 GPRESSURE: 79760 -112.383 197.41 97.9664 104.122 145.238 279.904 23.3659 172.547 109.173 PRESSAVG: 79760 115.413 133.881 94.529 -29.302 -36.8985 157.724 57.804 95.4964 -9.59219 GPRESSAVG: 79760 116.107 138.666 91.4334 -14.7683 -28.9202 155.464 56.0501 95.2394 -18.4561 TIMING: 79760 CPU: 242.098, 0.00291042/step Wall: 242.098, 0.00291042/step, 0.339743 hours remaining, 203.734375 MB of memory in use. ENERGY: 79760 732.0463 2104.7993 1962.5173 106.4543 -206053.7170 17800.5881 116.2231 0.0000 34179.1868 -149051.9019 298.4953 -183231.0887 -148960.8375 299.2178 12.2981 47.3428 555978.7405 22.9742 22.9103 PRESSURE: 79800 63.6066 159.083 -14.5607 66.5639 52.3041 -9.98971 -52.2609 -17.8967 -185.534 GPRESSURE: 79800 58.131 109.185 -33.5732 89.3445 73.3318 -45.2541 -112.966 78.4582 -111.01 PRESSAVG: 79800 125.91 130.316 -87.5685 27.6925 -63.6911 81.0284 -124.634 65.3222 -4.10411 GPRESSAVG: 79800 124.943 120.693 -80.7068 21.7379 -64.0242 78.1999 -128.678 72.5507 -2.54555 TIMING: 79800 CPU: 242.215, 0.0029105/step Wall: 242.215, 0.0029105/step, 0.33972 hours remaining, 203.734375 MB of memory in use. ENERGY: 79800 725.3152 2031.0163 1979.4842 110.9462 -206066.4216 17831.5367 116.6386 0.0000 34118.7394 -149152.7450 297.9674 -183271.4844 -149052.7656 299.2438 -23.2078 6.8177 555964.2962 19.3718 19.4579 PRESSURE: 79840 60.2858 85.4594 -0.857431 67.5141 29.9506 -46.9527 12.0553 -68.6795 -80.6382 GPRESSURE: 79840 96.1087 62.4453 -121.853 39.1592 63.0165 -98.3786 134.873 -47.7283 -51.6351 PRESSAVG: 79840 -65.3042 101.899 54.8741 38.388 82.3851 -13.0949 32.5573 -18.1544 -80.8759 GPRESSAVG: 79840 -67.2259 112.522 50.0234 35.8629 83.6512 -10.2883 37.7124 -23.6007 -81.3718 TIMING: 79840 CPU: 242.33, 0.00288281/step Wall: 242.33, 0.00288281/step, 0.336456 hours remaining, 203.734375 MB of memory in use. ENERGY: 79840 739.3357 2065.6458 1992.5795 124.5558 -206632.7189 18029.3202 118.4996 0.0000 34459.2309 -149103.5514 300.9410 -183562.7823 -149013.1028 298.8625 3.1994 35.8301 555430.4760 -21.2650 -21.6488 PRESSURE: 79880 98.56 -9.55509 -57.0416 32.1045 165.875 160.005 -27.8579 76.8035 -149.752 GPRESSURE: 79880 124.476 59.4293 -10.5057 -82.3968 203.924 135.495 -47.3804 138.154 -107.713 PRESSAVG: 79880 23.9592 72.6652 13.5927 90.7947 107.682 26.9935 50.2233 -28.0125 -120.888 GPRESSAVG: 79880 28.1172 64.3907 8.55014 98.0123 106.548 24.6197 50.1783 -31.8905 -122.684 TIMING: 79880 CPU: 242.446, 0.00291308/step Wall: 242.446, 0.00291308/step, 0.339957 hours remaining, 203.734375 MB of memory in use. ENERGY: 79880 750.8454 2035.2146 1987.9217 122.8190 -206727.6059 18079.2259 117.5152 0.0000 34503.5298 -149130.5343 301.3279 -183634.0641 -149030.1994 300.6456 38.2275 73.5621 555546.5306 3.5842 3.9939 PRESSURE: 79920 -159.138 3.1921 57.5244 111.59 164.444 -40.4359 77.2409 -69.9747 -179.203 GPRESSURE: 79920 -161.054 16.6194 -54.886 90.7833 234.344 -1.24369 106.706 -123.334 -142.693 PRESSAVG: 79920 -0.464507 -37.8272 14.4674 36.1454 188.487 84.1428 36.5626 30.5778 -141.533 GPRESSAVG: 79920 -0.9374 -23.3764 20.6652 25.8813 183.822 94.7243 35.1982 25.7825 -137.861 TIMING: 79920 CPU: 242.563, 0.00292403/step Wall: 242.563, 0.00292403/step, 0.341202 hours remaining, 203.734375 MB of memory in use. ENERGY: 79920 691.2578 2056.7933 1986.2042 110.9539 -206357.6371 17860.6744 112.3131 0.0000 34401.5629 -149137.8775 300.4374 -183539.4404 -149034.8416 299.2348 -57.9655 -23.1342 555435.9069 15.4967 15.0081 PRESSURE: 79960 42.4647 -44.181 -11.1264 63.8951 -174.526 -1.57162 37.2277 -60.7071 -393.947 GPRESSURE: 79960 66.4311 6.76623 65.4086 78.0316 -145.113 -60.5241 -25.5808 -40.2291 -343.345 PRESSAVG: 79960 91.5224 93.2799 11.2048 212.937 49.3708 32.2159 30.6437 -8.80803 -110.507 GPRESSAVG: 79960 88.9547 88.475 12.0451 215.546 51.3041 19.0439 16.9133 3.1728 -108.896 TIMING: 79960 CPU: 242.68, 0.0029271/step Wall: 242.68, 0.0029271/step, 0.341527 hours remaining, 203.734375 MB of memory in use. ENERGY: 79960 700.8326 2056.3114 1967.7550 103.0942 -205727.6436 17596.6543 105.3022 0.0000 34098.8823 -149098.8116 297.7940 -183197.6939 -148996.6467 298.9617 -175.3360 -140.6758 556782.1896 10.1287 10.4542 PRESSURE: 80000 -215.041 -16.6232 -65.1836 39.1925 -162.129 135.316 -51.3685 143.299 -72.7931 GPRESSURE: 80000 -157.845 18.4975 18.8475 -4.61984 -136.487 45.9612 -50.1648 190.429 -62.9377 PRESSAVG: 80000 12.9976 -41.0147 8.3513 39.1391 16.3836 -39.9253 60.5242 -77.8136 -24.999 GPRESSAVG: 80000 17.8128 -44.0104 12.412 39.9061 13.9609 -36.854 71.7223 -76.2426 -27.0834 TIMING: 80000 CPU: 242.799, 0.00296731/step Wall: 242.799, 0.00296731/step, 0.346186 hours remaining, 203.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 731.9489 2087.4856 1971.7811 118.5748 -205870.8077 17583.3162 113.9496 0.0000 34095.4020 -149168.3495 297.7636 -183263.7515 -149071.6031 298.1797 -149.9877 -119.0897 556225.7564 1.4607 1.5634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE Equilibration.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 -45.9425 -22.8164 12.5061 -66.8412 -217.142 -122.522 -37.632 -13.3499 83.083 GPRESSURE: 80040 -67.8029 -52.5506 36.7783 -85.1307 -157.894 -204.514 -65.1455 -19.639 142.38 PRESSAVG: 80040 113.698 56.1488 66.9294 66.7231 -110.62 -19.452 33.9978 42.3211 23.1552 GPRESSAVG: 80040 112.71 67.6288 66.1232 47.6513 -108.241 -18.0683 37.834 31.6044 23.6031 TIMING: 80040 CPU: 242.937, 0.00343477/step Wall: 242.937, 0.00343477/step, 0.400685 hours remaining, 203.742188 MB of memory in use. ENERGY: 80040 708.6182 2065.5266 1985.7254 107.0596 -206073.1808 17723.7398 115.3540 0.0000 34190.1504 -149177.0068 298.5911 -183367.1572 -149083.2404 298.8168 -60.0007 -27.7722 556183.7394 8.7444 9.3573 PRESSURE: 80080 -278.212 121.86 41.5286 -15.7968 -193.092 14.7453 -11.4602 147.838 -201.076 GPRESSURE: 80080 -265.703 4.28273 148.569 2.71542 -141.145 11.5127 -122.358 191.676 -172.215 PRESSAVG: 80080 -12.737 -4.43148 74.379 -105.058 -10.2968 -53.1099 31.3794 79.9925 62.1288 GPRESSAVG: 80080 -20.1802 -12.0509 80.059 -89.5104 -8.74787 -47.4049 24.546 84.7871 67.1328 TIMING: 80080 CPU: 243.053, 0.00292227/step Wall: 243.053, 0.00292227/step, 0.340867 hours remaining, 203.742188 MB of memory in use. ENERGY: 80080 709.5043 1987.8015 1990.0423 116.0158 -205804.7378 17564.6062 122.9320 0.0000 34157.5593 -149156.2765 298.3065 -183313.8358 -149054.8266 298.6427 -224.1265 -193.0210 556737.5981 13.0317 12.7349 PRESSURE: 80120 45.4926 30.0447 39.1388 -127.738 88.8966 -137.982 7.72208 -38.9991 -133.143 GPRESSURE: 80120 95.3031 29.2224 28.2306 -172.725 87.7394 -189.107 -51.0998 -80.5084 -91.6763 PRESSAVG: 80120 -2.05549 75.9519 24.7693 -79.1223 -15.8581 9.93368 -19.5033 130.441 -49.1344 GPRESSAVG: 80120 -2.78422 66.3944 15.8999 -76.2868 -16.0417 4.90459 -20.0502 136.187 -46.4037 TIMING: 80120 CPU: 243.17, 0.00292218/step Wall: 243.17, 0.00292218/step, 0.340824 hours remaining, 203.742188 MB of memory in use. ENERGY: 80120 681.7025 2041.6036 1994.4361 109.0187 -206408.1407 17946.8395 118.1824 0.0000 34512.2645 -149004.0935 301.4042 -183516.3580 -148912.3189 299.1528 0.4155 30.4554 556465.4976 -22.3493 -21.7432 PRESSURE: 80160 -138.231 22.4527 71.0057 -79.9222 -43.1609 81.5225 42.1396 -3.43655 -159.158 GPRESSURE: 80160 -143.881 45.0505 62.2388 -108.275 -8.89558 75.2739 49.6589 31.5551 -79.3044 PRESSAVG: 80160 -70.6472 -13.6292 25.5813 -144.757 -67.8607 -52.0298 2.25945 -58.6443 91.6239 GPRESSAVG: 80160 -66.5394 -10.4926 20.6845 -151.446 -70.0068 -53.3001 4.59966 -59.3254 88.7331 TIMING: 80160 CPU: 243.287, 0.00291671/step Wall: 243.287, 0.00291671/step, 0.340153 hours remaining, 203.742188 MB of memory in use. ENERGY: 80160 730.6182 2029.5688 1986.8221 106.2002 -206139.4826 17715.4717 115.1245 0.0000 34455.0103 -149000.6669 300.9042 -183455.6771 -148909.0113 300.1656 -113.5164 -77.3602 556298.9299 -15.6280 -15.9377 PRESSURE: 80200 36.0296 -13.0263 -15.3284 -83.8758 243.322 89.5181 -63.7967 -44.4882 -42.4038 GPRESSURE: 80200 99.1532 -5.57008 10.7713 -83.5624 234.311 44.5124 -25.1632 -4.24401 2.25551 PRESSAVG: 80200 -104.186 58.4566 15.6413 -38.921 56.8418 124.474 -26.2214 9.00657 39.6345 GPRESSAVG: 80200 -94.3209 58.5728 12.405 -35.9673 59.4483 119.196 -30.2834 7.60751 27.9777 TIMING: 80200 CPU: 243.404, 0.00292231/step Wall: 243.404, 0.00292232/step, 0.340775 hours remaining, 203.742188 MB of memory in use. ENERGY: 80200 738.9501 2010.0696 1982.0611 107.5419 -205992.3158 17864.4111 117.5693 0.0000 34163.4993 -149008.2132 298.3583 -183171.7125 -148907.7993 298.7199 78.9825 111.9065 556036.5357 -2.5701 -2.2983 PRESSURE: 80240 87.9204 27.9151 285.743 33.9238 -16.9041 -33.9287 166.469 -110.47 55.445 GPRESSURE: 80240 59.476 59.8071 327.997 -11.6158 38.8084 -25.6988 140.469 -110.901 130.454 PRESSAVG: 80240 109.316 -103.823 141.094 -121.11 -22.7779 -4.37829 50.5474 -113.282 86.6193 GPRESSAVG: 80240 103.417 -109.362 158.414 -121.526 -21.5463 13.6356 48.26 -121.555 91.6087 TIMING: 80240 CPU: 243.522, 0.00295488/step Wall: 243.522, 0.00295488/step, 0.344539 hours remaining, 203.742188 MB of memory in use. ENERGY: 80240 718.2911 2065.4944 1980.6182 101.5834 -206460.9622 18008.7415 113.1061 0.0000 34399.9581 -149073.1693 300.4234 -183473.1274 -148973.0682 299.1782 42.1538 76.2463 555991.2480 57.7191 57.8265 PRESSURE: 80280 -120.954 123.311 165.804 129.643 18.1272 -86.8495 75.2421 -92.43 -98.0044 GPRESSURE: 80280 -93.2425 191.273 259.597 98.2893 58.9928 -135.347 26.3365 -5.67348 -63.3167 PRESSAVG: 80280 -74.767 -21.7434 134.723 -15.713 106.429 -0.523011 33.7265 -22.6716 19.021 GPRESSAVG: 80280 -77.7186 -10.6366 121.115 -13.8097 100.381 -1.26014 46.0778 -20.6415 26.6192 TIMING: 80280 CPU: 243.639, 0.00293291/step Wall: 243.639, 0.0029329/step, 0.341944 hours remaining, 203.742188 MB of memory in use. ENERGY: 80280 713.4702 2012.2487 1987.6773 111.7129 -206110.2950 17751.0736 108.8819 0.0000 34329.9163 -149095.3140 299.8117 -183425.2304 -149000.1582 299.7643 -66.9436 -32.5221 556925.1192 16.8945 16.4271 LDB: ============= START OF LOAD BALANCING ============== 247.049 LDB: ============== END OF LOAD BALANCING =============== 247.049 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 247.051 PRESSURE: 80320 -129.132 174.35 -99.2669 195.453 -462.436 -47.7817 -115.396 -110.357 -44.4588 GPRESSURE: 80320 -92.6481 187.726 -56.8734 213.027 -379.699 -80.7003 -118.934 -68.863 -55.3406 PRESSAVG: 80320 -15.7723 52.8659 -11.832 71.2436 7.86843 -15.0209 -60.728 -49.8093 67.6971 GPRESSAVG: 80320 -18.4184 40.1309 -19.1649 77.242 13.6888 -26.6401 -47.9745 -42.1082 65.0384 TIMING: 80320 CPU: 243.758, 0.00296984/step Wall: 243.758, 0.00296984/step, 0.346217 hours remaining, 204.253906 MB of memory in use. ENERGY: 80320 766.3033 2117.2268 1971.8211 129.8143 -205995.1845 17619.5835 120.5599 0.0000 34147.8911 -149121.9844 298.2220 -183269.8755 -149023.4059 299.2228 -212.0089 -175.8957 556764.1290 19.9311 20.1029 PRESSURE: 80360 -44.5541 7.99845 -103.566 -39.5957 -161.944 -41.4954 -72.3008 -174.8 90.9583 GPRESSURE: 80360 75.9001 64.0149 -115.286 -63.8675 -168.854 45.5122 -112.777 -136.034 90.0952 PRESSAVG: 80360 -33.1184 57.9894 -122.73 46.357 -130.648 55.9209 -121.245 -36.6223 71.7252 GPRESSAVG: 80360 -27.0258 55.1774 -108.158 39.4145 -132.149 58.4084 -140.622 -37.018 68.022 TIMING: 80360 CPU: 243.876, 0.0029405/step Wall: 243.876, 0.0029405/step, 0.342764 hours remaining, 204.285156 MB of memory in use. ENERGY: 80360 722.8753 2051.7743 1977.1042 111.8411 -206258.8437 17812.0879 128.0948 0.0000 34245.9342 -149209.1319 299.0783 -183455.0661 -149111.9211 298.6357 -38.5132 -0.9528 555376.9076 -30.6806 -30.3842 LDB: ============= START OF LOAD BALANCING ============== 247.344 LDB: Largest compute 4827 load 0.028994 is 24.7% of average load 0.117239 LDB: Average compute 0.001713 is 1.5% of average load 0.117239 LDB: TIME 247.347 LOAD: AVG 0.117239 MAX 0.161621 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.285 MB LDB: TIME 247.347 LOAD: AVG 0.117239 MAX 0.161621 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.289 MB LDB: TIME 247.347 LOAD: AVG 0.117239 MAX 0.161621 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.289 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 247.349 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 247.353 PRESSURE: 80400 -226.383 173.678 -254.909 111.795 -427.616 103.881 -112.617 30.3129 10.6711 GPRESSURE: 80400 -253.533 205.606 -249.25 70.3669 -368.698 137.433 -9.93101 -7.87412 66.8359 PRESSAVG: 80400 83.4146 -39.8506 -95.6544 -101.742 -79.0793 85.4316 -2.59527 -21.1859 -23.3294 GPRESSAVG: 80400 77.2375 -35.7722 -94.7326 -98.0565 -79.9751 79.7944 -2.21772 -28.3741 -14.2626 TIMING: 80400 CPU: 244.002, 0.00314755/step Wall: 244.002, 0.00314755/step, 0.366865 hours remaining, 203.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80400 731.6035 2013.3068 1982.8447 117.4314 -205669.0158 17417.8774 111.1837 0.0000 34061.8870 -149232.8812 297.4709 -183294.7683 -149141.2334 298.0025 -214.4426 -185.1316 555540.4790 -6.3314 -5.6667 PRESSURE: 80440 -44.5555 62.5904 -121.18 22.1595 -96.9173 192.933 44.8148 56.9081 -169.989 GPRESSURE: 80440 -20.3743 100.611 -59.6821 -17.9581 -96.9422 172.318 -8.02482 78.9452 -97.816 PRESSAVG: 80440 -79.0806 77.0398 -167.639 29.9935 -100.164 168.852 2.79746 54.0215 95.1 GPRESSAVG: 80440 -73.3949 84.7105 -171.199 26.1806 -96.5692 179.69 15.6818 56.1249 86.9114 TIMING: 80440 CPU: 244.118, 0.00291088/step Wall: 244.118, 0.00291088/step, 0.339246 hours remaining, 203.777344 MB of memory in use. ENERGY: 80440 755.8849 2073.2294 1990.9757 107.3945 -206037.9321 17584.9900 109.2257 0.0000 34217.2508 -149198.9808 298.8278 -183416.2316 -149103.7416 298.2201 -103.8206 -71.7108 555488.7991 -28.0483 -27.6842 PRESSURE: 80480 21.0788 20.0223 18.1353 -21.7694 2.05739 122.684 94.0206 53.3708 -54.9329 GPRESSURE: 80480 13.9593 63.4038 24.1187 -93.2343 54.6121 146.916 73.1205 24.9923 1.06869 PRESSAVG: 80480 44.3092 44.7742 -55.8769 0.927959 4.09429 206.409 66.2844 95.0781 51.9871 GPRESSAVG: 80480 43.985 54.7977 -52.5534 1.82341 0.0757212 198.46 50.2803 96.1335 56.7556 TIMING: 80480 CPU: 244.234, 0.00289733/step Wall: 244.234, 0.00289733/step, 0.337636 hours remaining, 203.777344 MB of memory in use. ENERGY: 80480 718.7249 2057.8172 1956.4560 108.1303 -206041.8528 17661.8823 111.7060 0.0000 34211.0744 -149216.0618 298.7738 -183427.1362 -149122.8855 298.1825 -10.5989 23.2134 555692.9563 33.4635 33.6054 PRESSURE: 80520 190.986 9.16148 -153.925 -35.0296 21.766 55.8579 -133.155 42.3754 74.1318 GPRESSURE: 80520 240.452 106.515 -163.337 -83.8 46.6324 58.4794 -30.5623 34.2622 96.5534 PRESSAVG: 80520 3.01404 -37.5072 -103.499 -85.8571 -73.2583 106.599 -68.642 70.46 109.954 GPRESSAVG: 80520 -3.24818 -39.3709 -107.759 -93.4743 -68.3987 108.049 -68.2597 66.6478 111.213 TIMING: 80520 CPU: 244.351, 0.00292331/step Wall: 244.351, 0.00292331/step, 0.340631 hours remaining, 203.777344 MB of memory in use. ENERGY: 80520 722.2124 2052.0810 1985.6640 101.1962 -206417.7585 17991.4080 111.4848 0.0000 34273.9267 -149179.7853 299.3227 -183453.7121 -149082.6251 297.9128 95.6279 127.8792 555674.7380 13.2367 13.1887 PRESSURE: 80560 -53.5474 37.5303 19.6417 -1.88195 41.1033 81.0851 6.77736 84.9647 -258.682 GPRESSURE: 80560 22.7753 51.2599 -29.9721 78.018 47.134 107.992 18.5872 28.3819 -244.388 PRESSAVG: 80560 163.875 -27.599 -63.9645 -71.8309 -46.066 51.5212 -63.1827 54.8943 -124.646 GPRESSAVG: 80560 165.875 -29.7231 -57.0158 -64.0731 -44.8109 51.0089 -69.7103 53.3399 -127.425 TIMING: 80560 CPU: 244.468, 0.00292358/step Wall: 244.468, 0.00292358/step, 0.340629 hours remaining, 203.777344 MB of memory in use. ENERGY: 80560 722.5466 2059.1970 1998.4414 114.0908 -206121.1769 17723.0420 113.3423 0.0000 34222.8989 -149167.6180 298.8771 -183390.5169 -149065.1813 298.4117 -90.3755 -58.1595 556364.0781 -2.2789 -2.1201 PRESSURE: 80600 361.504 189.139 -10.6026 186.784 17.8183 -146.421 8.66726 -120.901 161.958 GPRESSURE: 80600 400.117 168.456 -72.0248 197.101 64.1754 -98.1856 44.4993 -88.655 193.142 PRESSAVG: 80600 61.7837 111.995 25.7571 87.5048 -119.614 -88.4425 36.6434 -79.5456 -5.76856 GPRESSAVG: 80600 65.6342 104.325 20.5515 85.8015 -127.461 -94.3334 44.7058 -66.6741 -1.92567 TIMING: 80600 CPU: 244.586, 0.00295043/step Wall: 244.586, 0.00295043/step, 0.343725 hours remaining, 203.777344 MB of memory in use. ENERGY: 80600 699.7484 2059.0952 1992.7041 109.3764 -206350.9077 18003.6927 111.8449 0.0000 34188.4632 -149185.9826 298.5764 -183374.4458 -149086.9350 297.8747 180.4266 219.1449 554982.9298 -21.1996 -21.2508 PRESSURE: 80640 61.3761 -154.294 104.857 -159.082 -76.666 -26.2298 79.7831 -18.6913 136.377 GPRESSURE: 80640 126.305 -177.43 54.0279 -51.0116 -20.0544 68.1058 92.0728 9.41078 119.731 PRESSAVG: 80640 246.963 38.8795 38.9309 38.6298 15.9306 -72.8115 43.1598 -52.0584 23.6383 GPRESSAVG: 80640 247.755 34.5908 55.2022 47.9945 21.6854 -63.7767 33.6492 -63.909 16.3827 TIMING: 80640 CPU: 244.703, 0.00293312/step Wall: 244.703, 0.00293312/step, 0.341676 hours remaining, 203.777344 MB of memory in use. ENERGY: 80640 725.8419 2066.0725 1975.3413 117.2945 -206169.6583 17785.8722 102.4213 0.0000 34199.8329 -149196.9816 298.6756 -183396.8145 -149102.8485 298.3313 40.3624 75.3273 555700.6720 95.5105 95.2743 PRESSURE: 80680 -23.1243 63.0741 115.211 66.2607 -193.608 27.5616 42.0379 6.84392 10.1047 GPRESSURE: 80680 32.0477 80.6197 157.11 39.7986 -182.749 -13.7838 49.6084 7.50805 52.9055 PRESSAVG: 80680 52.9056 27.3596 117.874 25.1758 -148.975 -123.122 63.9911 -127.838 -7.64825 GPRESSAVG: 80680 52.2866 28.5601 104.928 25.6376 -148.642 -118.571 68.599 -126.43 -7.07326 TIMING: 80680 CPU: 244.819, 0.00289959/step Wall: 244.819, 0.00289959/step, 0.337738 hours remaining, 203.777344 MB of memory in use. ENERGY: 80680 719.2016 2026.8229 1997.3646 113.3622 -206244.2443 17800.2792 101.4718 0.0000 34314.2411 -149171.5007 299.6748 -183485.7419 -149072.2410 299.0057 -68.8759 -32.5987 556514.1349 -34.5726 -34.4763 PRESSURE: 80720 -182.928 199.713 29.3893 210.988 -307.946 17.0625 28.0222 -37.3973 116.618 GPRESSURE: 80720 -184.511 227.086 139.507 264.718 -298.065 84.0955 -105.936 -67.7909 201.009 PRESSAVG: 80720 37.9137 96.4033 41.1341 99.8482 -177.473 118.473 8.55798 79.6538 92.205 GPRESSAVG: 80720 33.6105 96.9583 49.1408 94.2898 -180.059 110.157 16.0335 76.2218 99.7157 TIMING: 80720 CPU: 244.935, 0.00289823/step Wall: 244.935, 0.00289823/step, 0.337548 hours remaining, 203.777344 MB of memory in use. ENERGY: 80720 704.5383 2010.7322 1975.8918 119.8174 -206177.1965 17679.5863 107.4969 0.0000 34291.3332 -149287.8003 299.4747 -183579.1336 -149188.6883 298.9273 -124.7521 -93.8557 556323.4879 -15.7848 -15.5775 PRESSURE: 80760 246.046 40.2041 144.441 7.15167 -72.0229 62.6484 130.846 4.89474 3.09151 GPRESSURE: 80760 221.139 115.928 133.42 -0.96993 -57.7754 110.704 154.653 13.2191 106.313 PRESSAVG: 80760 -1.36117 84.3854 49.8579 75.9329 -129.674 151.642 46.2553 89.3606 59.537 GPRESSAVG: 80760 1.11121 78.3266 31.9406 88.9069 -130.711 156.064 50.2434 89.7422 59.7359 TIMING: 80760 CPU: 245.052, 0.00290947/step Wall: 245.052, 0.00290947/step, 0.338824 hours remaining, 203.777344 MB of memory in use. ENERGY: 80760 703.4255 2020.1654 1984.0951 92.2578 -206365.1845 18017.1852 109.5364 0.0000 34184.7890 -149253.7301 298.5443 -183438.5191 -149156.3325 298.5663 59.0382 89.8925 555871.0087 -23.8329 -23.2880 PRESSURE: 80800 49.3375 -83.333 -6.82387 -162.1 -52.3223 87.2703 -3.0529 52.3034 -35.5813 GPRESSURE: 80800 39.6866 -59.3471 0.0778867 -120.827 -8.04507 62.0446 -48.4803 82.1105 37.1601 PRESSAVG: 80800 63.5082 -1.3442 133.809 -66.6648 -91.906 10.1264 130.767 -30.9325 -29.3596 GPRESSAVG: 80800 63.7758 3.7756 147.104 -78.4933 -92.8132 -3.22599 126.312 -30.3464 -29.0784 TIMING: 80800 CPU: 245.168, 0.00290196/step Wall: 245.168, 0.00290196/step, 0.337917 hours remaining, 203.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80800 736.3685 2052.0184 1976.3885 111.7050 -206293.2201 17824.6171 107.4351 0.0000 34222.8935 -149261.7940 298.8770 -183484.6875 -149171.1671 298.6123 -12.8553 22.9339 555799.4967 -19.2525 -19.3719 PRESSURE: 80840 131.928 179.254 252.333 137.135 -53.3596 -65.1023 243.779 -75.1872 -34.9957 GPRESSURE: 80840 179.955 196.043 253.924 124.189 14.1747 6.42859 247.634 -45.5947 -40.8761 PRESSAVG: 80840 51.0709 125.668 -8.88116 64.2485 85.9526 6.93558 -6.20446 -20.5209 -84.3307 GPRESSAVG: 80840 58.1504 129.692 -15.1793 57.2698 85.2895 25.1387 -6.86942 -20.2016 -89.8177 TIMING: 80840 CPU: 245.283, 0.00289404/step Wall: 245.283, 0.00289403/step, 0.336962 hours remaining, 203.777344 MB of memory in use. ENERGY: 80840 706.2068 2026.9232 2007.9950 117.0769 -206121.4681 17758.9902 119.6478 0.0000 34063.4318 -149321.1964 297.4844 -183384.6282 -149223.8042 297.3631 14.5244 51.0845 555687.3064 17.5642 17.8741 PRESSURE: 80880 -111.095 -147.148 -5.35605 -142.03 -172.36 48.2132 -18.3678 64.4019 -84.6147 GPRESSURE: 80880 -70.847 -193.532 -41.4022 -155.567 -116.527 71.6524 -36.3409 109.122 -85.9609 PRESSAVG: 80880 66.9537 -0.893396 181.244 -15.0665 -11.5308 -86.6099 160.68 -96.2746 -28.2684 GPRESSAVG: 80880 60.0997 -8.93504 182.982 -8.42007 -7.848 -92.633 163.705 -100.447 -25.3587 TIMING: 80880 CPU: 245.4, 0.00290923/step Wall: 245.4, 0.00290923/step, 0.338698 hours remaining, 203.777344 MB of memory in use. ENERGY: 80880 743.1507 2029.9459 1962.0313 110.5887 -205999.0432 17726.3206 106.7746 0.0000 34138.1542 -149182.0772 298.1370 -183320.2314 -149085.2968 297.9556 -122.6898 -91.1115 556047.2886 9.0515 8.9643 PRESSURE: 80920 125.42 40.464 79.3626 10.2855 82.2288 -118.881 105.564 -48.1362 -74.9646 GPRESSURE: 80920 161.12 75.8268 35.2212 -56.8296 113.055 -147.056 166.613 -32.9976 -39.0221 PRESSAVG: 80920 145.437 -112.936 75.3259 -125.706 -5.17783 -70.6084 89.0669 -11.9406 -101.777 GPRESSAVG: 80920 145.706 -105.207 79.869 -121.788 -8.46278 -64.2202 86.0824 -8.78854 -101.553 TIMING: 80920 CPU: 245.517, 0.00292334/step Wall: 245.517, 0.00292334/step, 0.340309 hours remaining, 203.777344 MB of memory in use. ENERGY: 80920 697.4022 2058.1740 1960.0773 113.3971 -206238.4577 17902.6012 102.7705 0.0000 34216.6764 -149187.3590 298.8227 -183404.0354 -149096.6748 298.6805 44.2281 78.3843 556497.8277 12.8275 11.8966 PRESSURE: 80960 -37.0932 30.8948 -232.97 14.2301 -231.912 -34.9784 -74.5502 157.664 118.89 GPRESSURE: 80960 20.1663 -47.3049 -235.605 74.3042 -176.391 -66.8466 -38.519 207.295 108.851 PRESSAVG: 80960 48.2736 28.1211 -115.653 2.37561 85.2922 -109.135 -34.172 13.0853 -28.8033 GPRESSAVG: 80960 51.4309 28.6764 -116.412 -1.8753 88.5608 -116.342 -33.0207 21.8378 -34.1654 TIMING: 80960 CPU: 245.636, 0.00298357/step Wall: 245.636, 0.00298357/step, 0.347288 hours remaining, 203.777344 MB of memory in use. ENERGY: 80960 717.8847 2029.3711 1975.0971 96.5918 -206200.0383 17876.6687 114.5373 0.0000 34179.5691 -149210.3184 298.4987 -183389.8875 -149113.1823 299.2306 -50.0383 -15.7912 555863.6402 34.9209 35.2755 PRESSURE: 81000 -71.6476 286.196 -52.4328 247.931 -200.849 69.1174 52.2028 155.619 -227.774 GPRESSURE: 81000 -3.02134 230.286 102.933 305.178 -166.98 -35.7375 -83.7196 154.512 -223.692 PRESSAVG: 81000 154.055 -21.5294 -94.3764 -49.7465 -134.957 -100.828 57.8023 53.2803 -46.9103 GPRESSAVG: 81000 154.127 -23.3859 -99.67 -48.0521 -137.188 -110.996 58.3411 51.3671 -45.0175 TIMING: 81000 CPU: 245.754, 0.00294448/step Wall: 245.754, 0.00294448/step, 0.342705 hours remaining, 203.777344 MB of memory in use. ENERGY: 81000 729.3945 2042.4549 1999.7931 102.5834 -206128.3896 17705.6657 107.8367 0.0000 34214.2374 -149226.4238 298.8014 -183440.6612 -149128.2444 298.0220 -166.7565 -131.2312 555683.2191 -9.2707 -9.3594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 81040 -112.926 61.607 -70.8415 56.8405 -102.429 -123.089 -89.125 -165.329 -399.948 GPRESSURE: 81040 -112.873 14.1725 -33.663 72.5128 -27.2456 -154.567 -103.512 -137.7 -376.313 PRESSAVG: 81040 48.4519 191.38 -98.628 169.362 68.1434 -67.4958 -59.7146 -49.8762 -176.807 GPRESSAVG: 81040 42.868 191.502 -104.137 157.312 69.0171 -55.8737 -59.4807 -51.3311 -173.094 TIMING: 81040 CPU: 246.005, 0.00627058/step Wall: 246.005, 0.00627058/step, 0.729756 hours remaining, 203.820312 MB of memory in use. ENERGY: 81040 727.2706 2076.6608 1981.9995 109.6389 -205848.9627 17533.9052 108.0161 0.0000 34086.0184 -149225.4532 297.6817 -183311.4715 -149129.5313 297.7241 -205.1012 -172.1438 556561.2592 -20.0704 -20.4029 PRESSURE: 81080 -169.27 54.7289 -19.0089 45.3619 25.5449 158.685 -86.9114 53.879 -192.178 GPRESSURE: 81080 -149.722 -0.357464 12.9485 168.323 58.3848 161.905 -70.5767 -8.77086 -136.279 PRESSAVG: 81080 -30.8108 106.601 50.1157 94.735 188.224 49.5456 1.3988 -42.7621 -117.471 GPRESSAVG: 81080 -29.0108 100.846 52.8573 102.349 187.19 40.6269 2.15273 -44.1653 -118.425 TIMING: 81080 CPU: 246.123, 0.00295752/step Wall: 246.123, 0.00295752/step, 0.344157 hours remaining, 203.820312 MB of memory in use. ENERGY: 81080 753.6968 2077.1343 1956.0255 114.6879 -205975.4784 17529.5352 112.9631 0.0000 34265.7213 -149165.7144 299.2511 -183431.4356 -149068.1075 298.8311 -111.9674 -75.8721 556267.1819 13.3139 13.2516 PRESSURE: 81120 -512.427 -4.92676 203.579 -10.6887 -146.778 -34.1415 71.1134 -132.065 -282.711 GPRESSURE: 81120 -497.723 25.2152 185.295 -63.4223 -67.4882 -44.0903 17.1687 -39.1261 -285.459 PRESSAVG: 81120 -20.7917 17.1735 123.936 3.34666 -48.8046 80.3934 12.892 -11.7416 94.3458 GPRESSAVG: 81120 -20.2096 28.5349 129.842 -4.96765 -49.5608 87.9622 7.96585 -7.71394 95.3596 TIMING: 81120 CPU: 246.243, 0.00301203/step Wall: 246.243, 0.00301203/step, 0.350466 hours remaining, 203.820312 MB of memory in use. ENERGY: 81120 758.5970 2072.7218 1980.6894 127.9989 -206139.1085 17634.2877 116.6765 0.0000 34198.6528 -149249.4845 298.6653 -183448.1373 -149150.5177 298.5462 -313.9718 -283.5567 557566.8945 8.2499 8.5298 PRESSURE: 81160 196.304 242.135 -71.8173 256.274 182.326 99.4225 -160.09 34.5626 -85.2179 GPRESSURE: 81160 226.874 261.566 -32.5325 158.301 223.655 165.98 -198.367 -22.3005 -50.8706 PRESSAVG: 81160 -67.5425 97.1371 39.7892 108.136 169.803 -3.88533 -83.5107 -80.2693 -112.598 GPRESSAVG: 81160 -64.0524 88.8297 48.6002 118.637 170.11 -16.9807 -83.3549 -80.1722 -115.768 TIMING: 81160 CPU: 246.362, 0.00297059/step Wall: 246.362, 0.00297059/step, 0.345612 hours remaining, 203.820312 MB of memory in use. ENERGY: 81160 749.1244 2062.3568 1980.4027 129.4469 -206565.1471 18011.0258 121.1985 0.0000 34226.6774 -149284.9146 298.9101 -183511.5920 -149185.9746 298.4806 97.8040 133.2196 556862.1463 -3.4459 -3.2368 PRESSURE: 81200 -96.8792 -39.835 -89.6705 -61.9969 -146.543 100.232 -102.459 55.1695 -321.224 GPRESSURE: 81200 -57.844 -56.3902 -10.7046 1.4735 -124.432 79.1965 -91.7631 39.8009 -288.549 PRESSAVG: 81200 19.3863 -3.24954 -49.1636 -8.20753 46.6296 48.4567 -97.0565 -6.47542 -59.0584 GPRESSAVG: 81200 15.7913 1.01413 -59.767 -7.21134 45.3422 60.0117 -90.2558 -11.417 -53.6587 TIMING: 81200 CPU: 246.479, 0.00292823/step Wall: 246.479, 0.00292823/step, 0.340651 hours remaining, 203.820312 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: 81200 747.3686 2076.4729 1951.4112 110.1790 -206132.9498 17651.4024 120.1553 0.0000 34116.3962 -149359.5643 297.9470 -183475.9605 -149260.2502 298.8173 -188.2152 -156.9416 557314.0649 2.3192 2.4916 PRESSURE: 81240 14.1715 101.52 -27.576 75.384 -212.469 32.4708 20.4981 26.7949 76.5384 GPRESSURE: 81240 -3.62987 111.595 47.7098 107.68 -139.16 48.0922 -87.3855 60.8245 127.263 PRESSAVG: 81240 -35.1386 134.578 -18.3971 124.805 -47.2698 -31.283 1.67785 -47.7054 7.35464 GPRESSAVG: 81240 -32.1161 136.276 -30.3612 126.225 -42.4418 -30.8829 -2.73957 -39.4007 -0.0650537 TIMING: 81240 CPU: 246.596, 0.00291878/step Wall: 246.596, 0.00291878/step, 0.339519 hours remaining, 203.820312 MB of memory in use. ENERGY: 81240 738.6443 2010.5821 1978.7033 98.1013 -206429.5836 17936.8224 124.1160 0.0000 34173.8397 -149368.7746 298.4486 -183542.6143 -149269.3172 298.8763 -40.5863 -5.1757 556682.1266 -25.0179 -24.8743 PRESSURE: 81280 6.85786 -0.942644 -75.984 -58.4817 -73.503 -5.0982 11.9855 -22.7907 -83.1668 GPRESSURE: 81280 21.1269 56.1092 -35.6823 -62.4745 -4.15608 -58.394 -29.4759 -4.95219 -60.4666 PRESSAVG: 81280 50.5858 142.257 -89.1446 98.5827 -26.7457 -56.4263 -21.1811 -80.1532 134.828 GPRESSAVG: 81280 49.6898 135.216 -75.5497 95.6993 -34.3244 -54.5959 -14.2697 -88.4786 143.076 TIMING: 81280 CPU: 246.715, 0.00296428/step Wall: 246.715, 0.00296428/step, 0.344779 hours remaining, 203.820312 MB of memory in use. ENERGY: 81280 696.1584 1988.8963 1978.0985 122.2353 -206158.6035 17835.5109 117.7296 0.0000 34030.3437 -149389.6307 297.1955 -183419.9744 -149296.2054 297.8471 -49.9373 -14.4986 557258.4251 52.8893 52.8137 PRESSURE: 81320 -195.063 48.1459 -55.1422 -37.587 -140.472 10.1542 36.833 56.0128 66.3794 GPRESSURE: 81320 -160.655 20.4608 -80.9421 -72.0735 -91.2974 34.8158 95.1481 11.8531 94.5925 PRESSAVG: 81320 63.4272 66.3253 -130.225 -7.64681 -51.431 59.513 -22.1956 82.022 -42.4647 GPRESSAVG: 81320 62.0763 71.189 -134.317 -11.5424 -50.0728 64.9287 -24.6587 75.6481 -41.5474 TIMING: 81320 CPU: 246.832, 0.00294576/step Wall: 246.832, 0.00294576/step, 0.342592 hours remaining, 203.820312 MB of memory in use. ENERGY: 81320 717.6559 2055.0347 1996.4801 118.9543 -206236.0287 17708.1620 116.8035 0.0000 34159.0547 -149363.8835 298.3195 -183522.9382 -149263.2462 297.8058 -89.7186 -52.4533 557065.8381 -10.1562 -9.8480 PRESSURE: 81360 325.28 167.892 113.653 97.8668 296.317 51.5006 197.56 171.118 49.8945 GPRESSURE: 81360 360.966 207.242 130.063 88.6058 318.612 134.6 104.709 136.722 86.9803 PRESSAVG: 81360 16.5649 18.2169 92.3614 -70.4499 -5.70431 -75.1196 152.214 8.04136 24.6183 GPRESSAVG: 81360 18.1464 12.7577 95.9026 -64.9152 -2.53945 -75.4533 147.039 11.5483 19.7594 TIMING: 81360 CPU: 246.95, 0.00293353/step Wall: 246.95, 0.00293353/step, 0.341137 hours remaining, 203.820312 MB of memory in use. ENERGY: 81360 706.8782 2062.8576 1983.8570 120.4556 -206520.2504 18027.3698 112.3361 0.0000 34159.0288 -149347.4673 298.3193 -183506.4960 -149246.7410 297.3479 223.8305 255.5195 556729.0753 11.8263 11.7888 PRESSURE: 81400 244.477 -9.5987 -11.1515 -56.7908 114.745 -108.819 81.7033 31.5956 -66.6946 GPRESSURE: 81400 345.972 61.0103 -44.9658 -44.8286 124.247 -147.873 149.741 5.52584 -71.7401 PRESSAVG: 81400 95.8272 63.1999 -86.2891 9.64618 -58.7862 -102.541 17.1483 33.5462 -102.257 GPRESSAVG: 81400 104.404 64.6269 -79.2573 13.0186 -59.5538 -116.264 9.63491 36.2902 -110.07 TIMING: 81400 CPU: 247.067, 0.00293461/step Wall: 247.067, 0.00293461/step, 0.34123 hours remaining, 203.820312 MB of memory in use. ENERGY: 81400 719.6363 2062.3213 1987.7418 103.9186 -206572.6813 18063.4869 109.3733 0.0000 34091.6525 -149434.5504 297.7309 -183526.2030 -149342.5379 296.7221 97.5091 132.8263 556446.9714 -21.7388 -21.7402 PRESSURE: 81440 114.539 135.349 -199.88 161.453 -105.194 9.55244 -32.9566 69.1148 -401.56 GPRESSURE: 81440 129.83 204.534 -156.95 157.812 -60.8028 22.4118 -28.543 25.436 -354.745 PRESSAVG: 81440 65.8699 66.2254 -93.8048 53.3915 119.745 -17.2666 14.4271 93.582 -222.654 GPRESSAVG: 81440 58.4205 68.8486 -105.035 49.4123 120.469 -13.8451 20.2411 94.8145 -216.491 TIMING: 81440 CPU: 247.184, 0.0029298/step Wall: 247.184, 0.0029298/step, 0.340638 hours remaining, 203.820312 MB of memory in use. ENERGY: 81440 731.1732 2044.7374 1961.3942 112.5995 -206144.3305 17813.0669 117.6673 0.0000 33900.3914 -149463.3006 296.0605 -183363.6920 -149363.8418 296.4229 -130.7385 -95.2393 556917.6445 -12.3465 -12.5336 PRESSURE: 81480 -65.87 -32.0872 -176.076 45.8496 34.4926 -1.94057 25.6276 -68.0048 21.8911 GPRESSURE: 81480 2.00371 -50.5992 -213.878 56.9712 51.6335 -66.4023 14.8981 -39.5043 39.3526 PRESSAVG: 81480 57.9515 37.0112 -205.514 82.8444 -36.3987 44.7318 -1.59314 35.4432 -18.3769 GPRESSAVG: 81480 56.9528 36.0014 -200.995 83.7046 -31.7236 46.1351 -2.71874 36.3287 -21.7999 TIMING: 81480 CPU: 247.3, 0.00289598/step Wall: 247.3, 0.00289598/step, 0.336674 hours remaining, 203.820312 MB of memory in use. ENERGY: 81480 729.9321 2051.5308 1997.1403 115.2306 -206769.6430 18081.6243 130.3158 0.0000 34220.8193 -149443.0498 298.8589 -183663.8692 -149345.8429 298.3185 -3.1621 30.9966 556095.7122 1.0587 1.1431 PRESSURE: 81520 173.069 87.446 -179.642 174.958 125.201 10.93 -50.5187 -68.5016 -220.749 GPRESSURE: 81520 152.044 27.3652 -219.193 150.921 203.941 95.784 -41.1676 -92.9692 -166.15 PRESSAVG: 81520 112.427 -32.8846 -190.176 61.0245 114.053 71.0959 -22.2556 8.27915 -189.326 GPRESSAVG: 81520 113.815 -38.7313 -193.16 71.2557 107.424 85.1959 -26.3992 -0.971832 -183.8 TIMING: 81520 CPU: 247.417, 0.00291389/step Wall: 247.417, 0.00291388/step, 0.338723 hours remaining, 203.820312 MB of memory in use. ENERGY: 81520 738.1040 2049.2308 2001.5181 114.6347 -206506.6588 18007.9853 119.0218 0.0000 34097.3019 -149378.8622 297.7802 -183476.1641 -149280.7146 298.1398 25.8405 63.2781 556291.0748 12.3844 12.4799 PRESSURE: 81560 83.8586 -64.6699 21.9752 -14.7502 128.23 116.586 69.5224 15.1513 50.9595 GPRESSURE: 81560 98.9078 -99.8207 31.5391 -8.41502 220.914 140.663 148.529 -86.7802 46.1201 PRESSAVG: 81560 -11.9828 57.0128 -50.5595 129.508 53.4945 138.749 44.8334 18.8219 -42.478 GPRESSAVG: 81560 -14.9277 74.1767 -50.4786 118.402 60.2868 130.463 60.2894 26.9483 -46.2567 TIMING: 81560 CPU: 247.534, 0.00293249/step Wall: 247.534, 0.00293249/step, 0.340853 hours remaining, 203.820312 MB of memory in use. ENERGY: 81560 702.0653 2029.3134 1994.6725 101.1378 -206488.7370 17998.1130 126.1388 0.0000 34071.5303 -149465.7660 297.5551 -183537.2963 -149372.2680 297.4567 87.6827 121.9805 556023.8391 -0.3221 -0.2992 PRESSURE: 81600 16.977 39.2307 46.2794 46.0289 -148.39 106.757 -25.8427 12.4395 -44.5584 GPRESSURE: 81600 -25.1249 15.1163 36.6335 15.1246 -113.275 97.4315 -45.9302 54.5278 54.032 PRESSAVG: 81600 -46.0269 -58.7848 -32.4877 -36.5057 31.0343 48.0591 -50.0171 -45.1967 -131.775 GPRESSAVG: 81600 -42.8639 -62.1278 -37.6816 -42.4432 22.6459 45.5442 -52.7636 -51.2934 -127.255 TIMING: 81600 CPU: 247.65, 0.00289362/step Wall: 247.65, 0.00289363/step, 0.336304 hours remaining, 203.820312 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: 81600 764.0550 2044.8004 1983.1103 103.4569 -206582.0626 17785.6880 120.0574 0.0000 34284.3334 -149496.5612 299.4136 -183780.8947 -149401.5866 297.9956 -58.6570 -28.1225 555590.7910 -48.9225 -49.1578 PRESSURE: 81640 265.411 -164.125 159.669 -153.854 38.7158 46.0334 35.5616 -8.07451 236.561 GPRESSURE: 81640 267.815 -141.03 181.183 -130.797 79.5283 35.0507 28.2074 -14.9204 294.705 PRESSAVG: 81640 77.3742 -76.0336 182.231 -68.901 83.7854 10.3619 72.1296 -62.811 52.1089 GPRESSAVG: 81640 73.3757 -74.9667 186.491 -64.0282 90.506 10.9848 63.222 -66.0345 49.4687 TIMING: 81640 CPU: 247.765, 0.00287558/step Wall: 247.765, 0.00287558/step, 0.334174 hours remaining, 203.820312 MB of memory in use. ENERGY: 81640 756.3093 2045.7435 1990.5321 103.1507 -206509.7029 17980.9633 115.4822 0.0000 34109.3976 -149408.1243 297.8859 -183517.5218 -149316.4649 298.3632 180.2292 214.0161 554918.6807 71.0895 71.1168 PRESSURE: 81680 -11.1393 -55.4866 201.427 -29.3078 -53.7103 -323.415 125.558 -336.829 21.5423 GPRESSURE: 81680 10.8311 -37.1533 158.036 -6.19647 -21.7418 -277.277 57.5218 -396.74 63.8496 PRESSAVG: 81680 10.5123 -114.467 190.832 -93.198 34.3628 -57.2233 83.3236 -99.1995 -67.3224 GPRESSAVG: 81680 15.3586 -117.504 191.575 -87.2812 25.2798 -58.5243 86.228 -104.048 -63.7962 TIMING: 81680 CPU: 247.88, 0.00289005/step Wall: 247.88, 0.00289006/step, 0.335824 hours remaining, 203.820312 MB of memory in use. ENERGY: 81680 752.7624 2046.2252 1979.5526 114.4154 -206358.5577 17842.6271 107.9377 0.0000 34004.7590 -149510.2784 296.9720 -183515.0374 -149420.4804 298.2488 -14.4357 17.6463 555553.4911 -7.4824 -7.7193 PRESSURE: 81720 -307.217 -195.583 -77.7806 -136.801 -185.381 14.8167 -71.7913 38.1567 -265.733 GPRESSURE: 81720 -201.781 -93.6269 -50.2629 -101.93 -197.134 1.78999 -5.66553 -0.391139 -258.811 PRESSAVG: 81720 2.99935 -92.1088 17.7619 -56.6896 -112.977 -104.364 -11.6652 -113.841 62.8316 GPRESSAVG: 81720 -4.04795 -97.5052 22.628 -61.9047 -102.338 -113.378 -10.2243 -99.3712 58.4279 TIMING: 81720 CPU: 247.997, 0.00290331/step Wall: 247.997, 0.00290331/step, 0.337332 hours remaining, 203.820312 MB of memory in use. ENERGY: 81720 782.8851 2063.8239 1976.1096 129.1692 -205978.8215 17396.9693 103.0428 0.0000 33982.8033 -149544.0184 296.7803 -183526.8217 -149452.7837 296.7983 -252.7769 -219.2419 556179.3965 -15.7154 -15.9860 PRESSURE: 81760 8.15397 -129.804 -90.3758 -38.242 0.717079 -97.8502 -94.1169 -46.6003 164.283 GPRESSURE: 81760 87.3112 -117.059 -128.28 -61.9222 67.0249 -55.1647 -168.673 38.8653 119.853 PRESSAVG: 81760 40.464 -204.59 -13.9694 -112.015 -110.314 -40.1052 -13.6408 1.94784 -48.573 GPRESSAVG: 81760 46.4714 -200.003 -10.0292 -113.608 -112.678 -28.385 -13.9849 4.79708 -51.3985 TIMING: 81760 CPU: 248.113, 0.0029069/step Wall: 248.113, 0.0029069/step, 0.337717 hours remaining, 203.820312 MB of memory in use. ENERGY: 81760 718.4109 2103.4111 1993.4347 132.8080 -206584.0074 17947.0603 109.5424 0.0000 34006.9774 -149572.3626 296.9914 -183579.3400 -149472.9517 297.0694 57.7180 91.3964 554748.7751 -39.4744 -39.2018 PRESSURE: 81800 35.5101 41.2159 31.078 20.1533 176.518 -205.958 -56.264 -162.356 -96.0219 GPRESSURE: 81800 132.655 110.308 14.5826 37.622 141.525 -157.444 -13.7484 -225.213 -44.7264 PRESSAVG: 81800 83.7561 -79.3576 7.35393 -46.4507 59.7976 -55.7856 -31.781 7.87588 -40.0644 GPRESSAVG: 81800 83.4605 -83.6969 7.64643 -40.7169 56.3458 -57.6272 -48.1829 2.17783 -36.5529 TIMING: 81800 CPU: 248.229, 0.00290851/step Wall: 248.229, 0.00290851/step, 0.337872 hours remaining, 203.820312 MB of memory in use. ENERGY: 81800 694.2976 2110.1601 1999.1874 104.7807 -206391.6943 17763.0938 113.7876 0.0000 34053.6298 -149552.7573 297.3988 -183606.3871 -149453.8056 297.4638 38.6688 76.4843 555398.5842 34.4964 34.4178 PRESSURE: 81840 278.619 5.03768 -38.4254 -43.8218 319.025 -26.0073 -72.4703 42.5936 248.417 GPRESSURE: 81840 312.673 -14.2077 60.441 28.2617 370.086 44.1299 -83.8585 47.4054 260.854 PRESSAVG: 81840 -24.1 37.6289 27.9444 2.70581 96.1418 -36.4744 -36.4678 16.7913 -109.308 GPRESSAVG: 81840 -26.281 39.4244 19.9027 -5.14133 94.7206 -34.7133 -25.2315 13.369 -107.003 TIMING: 81840 CPU: 248.345, 0.00289569/step Wall: 248.345, 0.00289569/step, 0.33635 hours remaining, 203.820312 MB of memory in use. ENERGY: 81840 713.7203 2040.5580 1960.5774 110.0790 -206915.0828 18294.0101 115.4468 0.0000 34185.2466 -149495.4446 298.5483 -183680.6912 -149404.3237 297.0385 282.0203 314.5379 554765.8212 -12.4219 -12.8545 PRESSURE: 81880 13.4096 -61.4524 151.368 -152.092 107.22 -204.157 106.682 -104.536 -169.066 GPRESSURE: 81880 60.891 -48.5413 154.605 -12.4512 76.2428 -236.24 59.951 -81.0405 -82.5944 PRESSAVG: 81880 -2.78418 23.8828 54.1078 -41.2834 204.022 -72.4686 11.5602 13.8028 -2.03341 GPRESSAVG: 81880 -3.57276 22.8762 59.5083 -37.5703 205.004 -68.8273 7.72619 8.88204 -2.1525 TIMING: 81880 CPU: 248.462, 0.00292082/step Wall: 248.462, 0.00292081/step, 0.339236 hours remaining, 203.820312 MB of memory in use. ENERGY: 81880 722.2085 2043.5717 1994.9285 119.7217 -206222.0062 17780.6385 119.7097 0.0000 33925.2127 -149516.0149 296.2773 -183441.2276 -149425.9297 297.2653 -16.1453 18.1798 556385.0966 66.4015 66.4262 PRESSURE: 81920 -264.501 -53.1733 -163.285 -141.788 -201.258 -34.2138 -165.519 56.0897 -278.713 GPRESSURE: 81920 -232.376 -106.409 -166.118 -121.898 -193.814 -67.4885 -112.509 32.1252 -216.493 PRESSAVG: 81920 -144.543 27.5424 -41.9237 -65.3897 46.9825 -128.124 -62.2435 -28.2276 -33.2045 GPRESSAVG: 81920 -143.765 16.8233 -50.32 -63.7191 45.7381 -140.117 -55.4067 -15.6357 -32.3259 TIMING: 81920 CPU: 248.578, 0.0028945/step Wall: 248.578, 0.0028945/step, 0.336148 hours remaining, 203.820312 MB of memory in use. ENERGY: 81920 711.2233 2037.4109 1979.9738 122.9421 -206265.2055 17658.1021 122.2056 0.0000 34079.9855 -149553.3622 297.6290 -183633.3477 -149457.0782 296.8288 -248.1576 -214.2275 557695.4333 -43.5884 -43.4510 PRESSURE: 81960 48.2727 -55.4982 -189.816 -76.2274 212.253 -171.146 -127.312 -189.29 69.9263 GPRESSURE: 81960 101.86 -12.239 -176.068 -36.1696 203.192 -128.613 -202.696 -254.322 117.676 PRESSAVG: 81960 -113.659 -134.372 -50.899 -192.256 59.1825 -45.7424 -22.3536 -21.5833 -1.30181 GPRESSAVG: 81960 -113.454 -123.174 -53.1561 -191.916 58.1402 -35.2725 -22.9819 -31.6811 -0.574487 TIMING: 81960 CPU: 248.694, 0.00291094/step Wall: 248.694, 0.00291094/step, 0.338024 hours remaining, 203.820312 MB of memory in use. ENERGY: 81960 733.5899 2022.0955 2000.7712 120.6073 -206729.0375 18145.8340 108.2745 0.0000 33991.1160 -149606.7490 296.8529 -183597.8650 -149513.0079 296.8986 110.1508 140.9093 556491.8590 -18.5927 -18.6295 WRITING COORDINATES TO DCD FILE Equilibration.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: 82000 -40.1036 -188.05 -3.39524 -109.356 236.866 -25.7468 66.2846 -47.1337 217.174 GPRESSURE: 82000 52.446 -226.548 -3.59312 -107.831 230.684 -18.2566 71.2168 -23.6264 220.922 PRESSAVG: 82000 -9.20333 -31.2981 -97.3653 -3.82049 6.28662 -82.5159 -28.547 -106.433 99.0124 GPRESSAVG: 82000 -12.0566 -30.424 -89.7539 -8.36266 13.2705 -84.1555 -34.5537 -109.111 93.9821 TIMING: 82000 CPU: 248.831, 0.00342436/step Wall: 248.831, 0.00342436/step, 0.397606 hours remaining, 203.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82000 773.7787 2010.0505 1982.2520 125.3736 -206576.5796 18060.6938 104.7065 0.0000 33968.5031 -149551.2214 296.6554 -183519.7245 -149455.4782 296.4687 137.9787 168.0171 556206.3500 32.0319 31.7320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 PRESSURE: 82040 -183.04 -76.2734 -16.1907 25.4727 103.647 144.684 12.5949 123.453 -226.438 GPRESSURE: 82040 -169.944 -112.878 -115.656 8.48957 102.4 151.264 100.294 108.156 -140.591 PRESSAVG: 82040 -87.7739 -111.441 41.4192 -8.6904 88.1344 119.747 84.7423 89.2309 79.6399 GPRESSAVG: 82040 -88.7524 -113.565 46.4539 -10.7714 78.1809 112.833 87.1071 103.133 90.6824 TIMING: 82040 CPU: 248.987, 0.00389819/step Wall: 248.987, 0.00389819/step, 0.452579 hours remaining, 203.945312 MB of memory in use. ENERGY: 82040 725.1810 2053.6136 2006.1521 119.8871 -206012.9459 17682.8001 109.6573 0.0000 33740.6519 -149575.0028 294.6655 -183315.6547 -149474.2717 296.6616 -101.9439 -69.3781 557027.4334 26.6668 26.7036 PRESSURE: 82080 88.9903 2.17925 -188.051 56.7334 -13.0943 127.479 -162.897 82.4923 297.233 GPRESSURE: 82080 97.2873 -24.5381 -170.061 54.5928 13.2199 180.608 -198.311 76.5122 367.37 PRESSAVG: 82080 -179.873 -114.261 -33.0135 -35.0938 -30.1064 7.16408 -1.21564 -15.9741 139.492 GPRESSAVG: 82080 -173.919 -104.877 -42.1679 -31.9983 -23.5548 6.10223 0.445206 -19.6496 128.296 TIMING: 82080 CPU: 249.103, 0.00290205/step Wall: 249.103, 0.00290205/step, 0.336896 hours remaining, 203.945312 MB of memory in use. ENERGY: 82080 720.4610 2042.8736 2006.5178 111.4742 -206565.4684 18060.3250 113.6317 0.0000 33936.6750 -149573.5102 296.3774 -183510.1851 -149474.1465 296.2505 124.3764 159.2923 556844.4040 -23.4961 -23.0594 PRESSURE: 82120 -315.977 40.3133 54.4462 33.8851 -315.537 -69.7985 37.1927 -124.135 -140.033 GPRESSURE: 82120 -224.216 24.7155 5.33451 -5.78953 -367.927 -81.078 68.7472 -79.7332 -72.7409 PRESSAVG: 82120 16.4038 -4.78292 -16.0047 27.7493 -58.6777 55.9405 -25.6655 -5.56362 153.002 GPRESSAVG: 82120 15.3782 -11.071 -15.5407 29.1869 -55.9908 61.5028 -22.2209 -12.3216 152.323 TIMING: 82120 CPU: 249.218, 0.0028604/step Wall: 249.218, 0.0028604/step, 0.332029 hours remaining, 203.945312 MB of memory in use. ENERGY: 82120 732.3042 2009.0288 1974.7125 111.4594 -206065.6618 17607.2513 111.0172 0.0000 34004.8172 -149515.0713 296.9725 -183519.8886 -149412.2608 296.5118 -257.1826 -221.6280 557517.5286 36.9093 37.2369 PRESSURE: 82160 -79.9107 -16.2388 -70.9617 -22.862 -276.789 62.7994 -45.7849 29.7236 52.6163 GPRESSURE: 82160 1.45694 8.2316 -138.898 -43.2661 -296.907 -15.9691 16.3065 34.2917 97.6835 PRESSAVG: 82160 -5.33736 74.5603 -17.5556 61.284 -121.961 2.53408 -16.5324 -39.8316 6.31723 GPRESSAVG: 82160 -8.77554 77.0237 -16.8777 64.3741 -123.258 5.93681 -19.9302 -40.6441 11.6823 TIMING: 82160 CPU: 249.332, 0.0028683/step Wall: 249.332, 0.0028683/step, 0.332914 hours remaining, 203.945312 MB of memory in use. ENERGY: 82160 705.3143 2071.3536 1989.4994 104.7633 -205976.3254 17705.8306 116.9437 0.0000 33790.7300 -149491.8904 295.1028 -183282.6204 -149398.7543 296.8976 -101.3612 -65.9220 557444.7500 -40.3270 -40.1172 PRESSURE: 82200 -68.6726 35.1106 -61.3041 85.1771 191.937 9.50646 30.3603 -5.75131 481.418 GPRESSURE: 82200 -22.0827 117.241 10.8498 -47.4028 160.846 -53.9282 -2.20606 83.7282 564.966 PRESSAVG: 82200 -83.6923 -11.0413 -117.365 10.8056 -159.482 -33.2777 -53.8755 -43.2816 330.627 GPRESSAVG: 82200 -83.9266 -17.6543 -116.523 12.2484 -161.204 -34.1818 -53.395 -40.2331 332.689 TIMING: 82200 CPU: 249.447, 0.00287125/step Wall: 249.447, 0.00287125/step, 0.333224 hours remaining, 203.945312 MB of memory in use. ENERGY: 82200 700.3384 2088.8412 2010.7598 130.1097 -206667.3916 18105.1814 115.1523 0.0000 34014.9181 -149502.0907 297.0607 -183517.0088 -149406.4355 297.3069 201.5609 234.5766 556432.1990 29.1510 29.1860 PRESSURE: 82240 -300.462 -67.6493 -8.80064 -65.3448 -34.1531 21.9273 33.2009 -6.26316 345.015 GPRESSURE: 82240 -261.516 -89.4629 80.0556 -18.6637 26.9468 39.9324 -144.244 -41.3792 334.018 PRESSAVG: 82240 -88.9572 -32.7759 -23.5379 -1.20998 -30.3291 -17.8391 57.6346 -35.9 211.873 GPRESSAVG: 82240 -87.509 -34.4188 -24.3344 1.75584 -25.1541 -24.2032 53.3984 -33.1996 204.667 TIMING: 82240 CPU: 249.563, 0.00290687/step Wall: 249.563, 0.00290687/step, 0.337326 hours remaining, 203.945312 MB of memory in use. ENERGY: 82240 680.8500 2065.6636 2007.0442 116.8056 -206413.5609 17708.7796 115.2007 0.0000 34191.5637 -149527.6535 298.6034 -183719.2172 -149431.8487 298.5276 3.4666 33.1497 556642.4413 30.8622 30.6678 PRESSURE: 82280 52.5376 -110.787 -182.654 -152.274 -55.5976 160.09 -176.9 9.15092 22.947 GPRESSURE: 82280 90.9241 -154.847 -211.802 -146.451 -37.5937 128.085 -142.241 24.0515 70.9335 PRESSAVG: 82280 -145.865 -37.4506 -133.232 -66.4942 -97.9164 52.4664 -121.027 -36.2166 195.116 GPRESSAVG: 82280 -147.026 -35.8826 -134.012 -70.2771 -100.398 46.0695 -113.88 -31.7425 198.51 TIMING: 82280 CPU: 249.678, 0.00286529/step Wall: 249.678, 0.00286529/step, 0.332469 hours remaining, 203.945312 MB of memory in use. ENERGY: 82280 729.8767 2038.6108 1982.7125 118.5756 -206492.9363 17909.7936 120.1174 0.0000 34027.7923 -149565.4573 297.1732 -183593.2496 -149463.8742 298.1778 6.6290 41.4213 557138.3251 -16.2216 -16.3045 PRESSURE: 82320 -41.6215 -76.4626 195.967 -133.252 163.657 210.951 160.674 35.1627 130.576 GPRESSURE: 82320 36.6947 -206.698 182.345 19.4733 199.069 224.974 223.199 -53.4145 122.186 PRESSAVG: 82320 -70.3419 62.2747 -30.3327 13.9092 52.5049 166.237 -54.1701 -26.4076 129.172 GPRESSAVG: 82320 -74.54 70.5304 -25.0013 5.3728 56.7677 168.326 -64.0151 -29.4874 127.599 TIMING: 82320 CPU: 249.794, 0.00290874/step Wall: 249.794, 0.00290874/step, 0.337478 hours remaining, 203.945312 MB of memory in use. ENERGY: 82320 771.8938 2026.9250 1991.7492 117.8016 -206925.5105 18231.8813 110.9849 0.0000 34164.9391 -149509.3357 298.3709 -183674.2748 -149413.8287 297.6518 84.2037 119.3165 557163.1263 37.1118 36.6088 PRESSURE: 82360 156.351 98.3143 25.8241 -2.57604 138.52 62.0132 -24.3454 -53.8911 -49.152 GPRESSURE: 82360 176.21 11.8299 148.902 -26.5884 104.846 20.1733 -83.1249 -27.2007 76.5377 PRESSAVG: 82360 -10.9044 20.2066 143.88 -53.576 -41.6271 79.8446 104.646 -65.7902 -55.6882 GPRESSAVG: 82360 -7.41809 10.268 148.731 -42.9555 -46.9799 82.7372 107.046 -57.8641 -52.6698 TIMING: 82360 CPU: 249.91, 0.00289269/step Wall: 249.91, 0.00289269/step, 0.335584 hours remaining, 203.945312 MB of memory in use. ENERGY: 82360 711.3201 1999.6886 2012.2451 118.4556 -206627.4394 18101.1389 111.1611 0.0000 34063.3343 -149510.0958 297.4836 -183573.4300 -149408.5582 298.0598 81.9065 119.1978 557465.2553 -36.0732 -35.6893 PRESSURE: 82400 206.558 160.099 33.6345 68.0369 209.489 43.1237 -36.6218 -79.9123 189.045 GPRESSURE: 82400 267.552 196.748 84.8088 70.1428 192.907 40.7259 -50.0727 -20.0861 246.806 PRESSAVG: 82400 -13.8614 84.2682 128.195 -24.1868 34.6115 104.284 59.8172 -5.43285 -21.2681 GPRESSAVG: 82400 -14.0775 91.9447 123.265 -35.9463 35.9646 110.879 59.0354 -18.9115 -23.4969 TIMING: 82400 CPU: 250.025, 0.00287485/step Wall: 250.025, 0.00287485/step, 0.333482 hours remaining, 203.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82400 704.1129 2107.3392 2000.4075 113.8580 -206902.6561 18194.7032 110.0826 0.0000 34154.0346 -149518.1180 298.2757 -183672.1526 -149417.5107 297.7390 201.6973 235.7549 556304.6822 -0.1727 -0.5366 PRESSURE: 82440 52.4763 -63.1379 -15.455 -61.4618 196.493 178.137 7.60304 23.567 -371.581 GPRESSURE: 82440 75.5572 -35.0407 -54.2418 -71.7652 198.66 159.903 9.61154 32.6783 -295.038 PRESSAVG: 82440 77.955 1.14698 38.1356 -49.7909 -23.5082 93.8518 13.2456 -26.4274 -133.409 GPRESSAVG: 82440 82.576 5.8252 37.1902 -44.5238 -26.25 90.6785 21.09 -22.1786 -135.721 TIMING: 82440 CPU: 250.14, 0.00288351/step Wall: 250.14, 0.00288351/step, 0.334455 hours remaining, 203.945312 MB of memory in use. ENERGY: 82440 734.4769 2054.6445 1974.5134 111.0333 -206552.9792 17974.6066 119.4038 0.0000 34042.1374 -149542.1632 297.2985 -183584.3006 -149444.1819 297.5834 -40.8709 -6.9402 556634.3117 -26.3206 -26.4649 PRESSURE: 82480 108.539 -208.729 173.622 -144.512 -55.4059 249.906 121.45 47.2153 -50.1066 GPRESSURE: 82480 141.212 -223.737 170.499 -152.303 89.6593 194.941 144.294 63.1271 -136.012 PRESSAVG: 82480 21.3019 -87.7466 73.6276 -38.0012 113.85 92.3871 61.8346 -101.387 -131.142 GPRESSAVG: 82480 17.5941 -86.625 69.7461 -29.6131 116.511 89.3539 53.4755 -88.6674 -130.006 TIMING: 82480 CPU: 250.254, 0.00285237/step Wall: 250.254, 0.00285237/step, 0.330811 hours remaining, 203.945312 MB of memory in use. ENERGY: 82480 728.6543 2144.1013 1982.6317 126.7173 -206736.9120 18021.6479 116.9881 0.0000 34099.2777 -149516.8937 297.7975 -183616.1714 -149430.3489 298.1755 1.0088 31.6199 556008.0429 1.3365 1.3663 PRESSURE: 82520 -38.5593 -90.0118 -79.7992 -36.9285 -67.1878 122.144 -63.939 21.7998 -70.3198 GPRESSURE: 82520 37.2789 22.9345 -28.9628 -85.8246 -48.0794 70.218 -119.617 61.8463 -70.6162 PRESSAVG: 82520 -4.52853 -155.94 -21.8639 -91.9092 105.872 161.477 -43.4345 0.804335 -141.46 GPRESSAVG: 82520 -2.38313 -165.804 -25.0767 -96.0919 102.188 158.082 -43.3367 -8.59462 -140.601 TIMING: 82520 CPU: 250.37, 0.00288952/step Wall: 250.37, 0.00288952/step, 0.335088 hours remaining, 203.945312 MB of memory in use. ENERGY: 82520 746.7132 2062.8716 1989.5368 104.9256 -206348.9691 17749.1916 114.0918 0.0000 34063.5120 -149518.1264 297.4851 -183581.6384 -149422.5788 298.5216 -58.6889 -27.1389 556557.1632 -13.3721 -13.5987 PRESSURE: 82560 -82.7585 0.721461 -227.519 -0.0150023 1.74382 14.1051 -199.302 69.9192 176.589 GPRESSURE: 82560 -18.0711 -23.106 -176.422 -53.0022 48.1826 27.7475 -267.971 -28.5849 156.277 PRESSAVG: 82560 12.0088 -92.6238 -44.7761 -68.7678 -39.7028 52.2604 -22.876 35.8244 -44.7181 GPRESSAVG: 82560 17.2352 -92.8703 -37.7637 -71.6062 -36.8088 59.6766 -17.9461 35.2791 -53.295 TIMING: 82560 CPU: 250.486, 0.0028937/step Wall: 250.486, 0.0028937/step, 0.33554 hours remaining, 203.945312 MB of memory in use. ENERGY: 82560 737.0787 2070.5815 1993.9945 91.3732 -206794.4737 18109.4760 114.6483 0.0000 34263.3116 -149414.0098 299.2300 -183677.3214 -149319.8172 297.9533 31.8583 62.1296 557244.9467 -24.1373 -24.2895 PRESSURE: 82600 223.219 -151.384 -79.8383 -174.604 9.68129 -112.104 -25.9233 -31.0591 -72.4461 GPRESSURE: 82600 210.702 -123.501 -66.1404 -134.406 18.4531 -172.921 -43.2159 56.7683 19.3382 PRESSAVG: 82600 -29.5211 -85.0358 -82.24 -99.5477 44.0985 -28.3641 -33.5253 47.1805 81.3058 GPRESSAVG: 82600 -33.6192 -74.2641 -74.6813 -105.58 40.0889 -24.4348 -32.3922 48.8582 88.8428 TIMING: 82600 CPU: 250.604, 0.00294774/step Wall: 250.604, 0.00294774/step, 0.341774 hours remaining, 203.945312 MB of memory in use. ENERGY: 82600 745.4341 2050.4333 1979.1685 116.5422 -206833.4886 18313.7760 113.7860 0.0000 34135.3296 -149379.0189 298.1123 -183514.3485 -149287.7955 298.4148 53.4848 82.8310 557641.2593 31.9611 31.7708 PRESSURE: 82640 27.199 -134.042 -62.0901 -141.861 -254.82 -15.1532 -14.7574 126.039 187.488 GPRESSURE: 82640 101.729 -151.695 -44.9483 -130.395 -227.903 -56.1961 -57.7367 142.343 175.769 PRESSAVG: 82640 -2.64022 -105.261 -17.1064 -122.324 -36.4626 -160.421 30.6547 -51.0577 10.1693 GPRESSAVG: 82640 -5.77333 -116.1 -28.3787 -116.705 -33.5145 -163.441 41.1398 -50.9848 11.711 TIMING: 82640 CPU: 250.722, 0.00295962/step Wall: 250.722, 0.00295962/step, 0.343118 hours remaining, 203.945312 MB of memory in use. ENERGY: 82640 728.0840 2100.9056 1988.7755 113.4581 -206526.7832 17879.2563 107.7465 0.0000 34200.6341 -149407.9231 298.6826 -183608.5572 -149308.2842 298.4815 -13.3777 16.5318 557577.5318 -9.6445 -9.1923 PRESSURE: 82680 -142.878 36.4468 60.5788 79.4117 -348.32 107.372 17.2916 181.327 178.192 GPRESSURE: 82680 -80.0753 50.0777 38.787 -34.5619 -350.562 221.139 0.746705 168.561 215.355 PRESSAVG: 82680 12.6158 -39.3666 21.4124 -18.9093 -81.622 -23.1734 18.1587 109.371 182.395 GPRESSAVG: 82680 13.1489 -37.8247 37.2116 -17.5528 -80.8999 -27.378 4.63591 98.3268 180.927 TIMING: 82680 CPU: 250.84, 0.00294393/step Wall: 250.84, 0.00294393/step, 0.341267 hours remaining, 203.945312 MB of memory in use. ENERGY: 82680 730.2383 2018.6538 2000.5806 114.8293 -206286.6478 17721.7969 107.2751 0.0000 34244.2380 -149349.0357 299.0634 -183593.2737 -149251.4812 298.7802 -104.3354 -71.7608 558074.1474 37.7961 37.7253 PRESSURE: 82720 -143.37 -70.5618 43.1708 10.4345 39.9169 51.5516 39.7047 2.90509 -250.956 GPRESSURE: 82720 -77.2453 -58.7288 46.9106 30.7043 34.649 112.747 177.613 15.9992 -208.987 PRESSAVG: 82720 0.380636 -26.8015 10.3193 39.0967 -29.9491 107.305 -26.9168 110.594 30.0374 GPRESSAVG: 82720 1.13748 -37.2239 -7.3417 44.8427 -34.6149 109.804 -18.0587 118.341 33.9362 TIMING: 82720 CPU: 250.958, 0.00295174/step Wall: 250.958, 0.00295174/step, 0.34214 hours remaining, 203.945312 MB of memory in use. ENERGY: 82720 749.3476 2028.5464 1965.4845 132.8787 -206189.0898 17821.5299 106.3036 0.0000 34094.9675 -149290.0317 297.7598 -183384.9992 -149196.2768 297.9717 -118.1366 -83.8610 558239.3273 0.1563 0.1529 PRESSURE: 82760 164.476 -55.5756 117.475 19.5429 -150.895 222.398 144.717 111.147 11.3202 GPRESSURE: 82760 242.402 -107.549 140.875 -12.1933 -125.101 257.69 76.7176 118.562 26.3711 PRESSAVG: 82760 28.6291 3.5856 39.1404 74.9423 -35.0694 220.498 57.9873 123.3 22.5696 GPRESSAVG: 82760 29.8669 11.2229 42.265 64.0658 -35.4632 223.313 59.6258 122.296 20.3788 TIMING: 82760 CPU: 251.075, 0.00291486/step Wall: 251.075, 0.00291486/step, 0.337832 hours remaining, 203.945312 MB of memory in use. ENERGY: 82760 721.2009 2097.1273 1975.6857 107.6856 -206512.3858 17932.2726 111.5703 0.0000 34272.0332 -149294.8102 299.3062 -183566.8433 -149198.5774 298.9047 8.3002 47.8909 557498.4967 5.3764 4.9275 PRESSURE: 82800 -5.13218 -92.3013 43.9511 -42.4328 206.793 -88.1534 20.5668 -113.669 -20.5939 GPRESSURE: 82800 13.8501 -32.1351 153.758 -65.9667 251.947 -71.9266 -5.79778 -51.4307 17.1817 PRESSAVG: 82800 99.5324 -152.019 58.1833 -75.7146 90.712 26.8907 70.6283 -32.9944 -159.651 GPRESSAVG: 82800 95.1038 -151.161 67.0961 -79.8373 92.3374 19.3284 63.4588 -32.969 -155.173 TIMING: 82800 CPU: 251.192, 0.00294801/step Wall: 251.192, 0.00294802/step, 0.341642 hours remaining, 203.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 82800 730.6382 2102.5894 1998.6085 104.3817 -206537.1789 18124.9445 110.8125 0.0000 34116.7306 -149248.4736 297.9499 -183365.2041 -149149.4661 299.2225 60.3555 94.3262 557712.5787 10.1976 10.7562 PRESSURE: 82840 -39.292 50.3587 -26.236 80.6488 114.032 71.8559 -44.1453 165.101 -446.429 GPRESSURE: 82840 -95.5222 55.7001 -23.836 8.43617 123.584 51.2608 -119.094 239.498 -311.683 PRESSAVG: 82840 -132.333 -43.9021 88.2582 -3.7356 92.1115 -38.4313 57.6247 3.03504 -110.038 GPRESSAVG: 82840 -132.639 -45.4155 83.8945 -1.97623 97.3059 -29.5617 59.1172 0.177262 -116.665 TIMING: 82840 CPU: 251.309, 0.00290608/step Wall: 251.309, 0.00290607/step, 0.336749 hours remaining, 203.945312 MB of memory in use. ENERGY: 82840 713.0814 2074.9785 1985.6263 108.8876 -206046.3969 17674.6131 109.0786 0.0000 34099.3411 -149280.7902 297.7980 -183380.1314 -149191.0420 298.4973 -123.8961 -94.5404 558578.1462 -50.0863 -50.6661 PRESSURE: 82880 -19.9118 -71.3356 -126.425 -65.8399 99.7893 -201.524 -198.292 -93.6797 26.382 GPRESSURE: 82880 -5.24923 -15.1294 -102.62 -75.6691 181.869 -236.727 -128.055 -107.962 54.02 PRESSAVG: 82880 39.2677 -42.4671 24.192 -36.8764 127.297 -92.8573 -30.2883 14.8787 -185.299 GPRESSAVG: 82880 39.6814 -36.5912 26.4027 -37.7618 122.331 -100.165 -35.231 11.2821 -178.933 TIMING: 82880 CPU: 251.425, 0.00289756/step Wall: 251.425, 0.00289756/step, 0.33573 hours remaining, 203.945312 MB of memory in use. ENERGY: 82880 760.0358 2081.2806 1942.1535 107.5933 -206677.3061 18142.6588 109.0215 0.0000 34097.6184 -149436.9442 297.7830 -183534.5625 -149345.7805 298.6779 35.4198 76.8799 557883.2183 -6.2448 -5.6400 PRESSURE: 82920 238.429 -45.2695 -49.9744 -45.0082 110.274 73.0476 -113.369 139.267 45.7203 GPRESSURE: 82920 261.868 -71.0933 -126.491 -82.6219 87.0571 77.5396 -166.621 142.948 140.362 PRESSAVG: 82920 -59.3109 -86.4492 -4.17199 -75.5125 -6.2325 -137.773 -71.3879 -46.2646 -22.2088 GPRESSAVG: 82920 -51.9077 -101.441 -10.9309 -69.0928 -10.6244 -132.695 -70.8547 -33.0492 -27.284 TIMING: 82920 CPU: 251.541, 0.00290325/step Wall: 251.541, 0.00290325/step, 0.336358 hours remaining, 203.945312 MB of memory in use. ENERGY: 82920 737.9901 2026.0685 1979.7012 113.4805 -206913.0421 18129.0937 104.1576 0.0000 34382.9026 -149439.6479 300.2744 -183822.5505 -149340.5891 297.2685 131.4745 163.0959 557721.3664 -29.2507 -29.9387 PRESSURE: 82960 134.373 170.338 -36.218 177.282 -39.9128 48.584 -64.8121 53.7554 0.00650278 GPRESSURE: 82960 132.767 147.629 4.01439 295.421 70.432 84.3418 -72.2423 45.9742 -3.18539 PRESSAVG: 82960 74.2912 49.3183 -46.606 46.372 77.2328 0.204291 -87.4794 37.9023 -55.0459 GPRESSAVG: 82960 67.7846 57.8276 -42.7362 41.2595 86.5792 0.518705 -90.9469 29.0491 -57.3746 TIMING: 82960 CPU: 251.656, 0.00288241/step Wall: 251.656, 0.00288241/step, 0.333911 hours remaining, 203.945312 MB of memory in use. ENERGY: 82960 746.4530 2092.3726 1956.4516 108.8942 -206767.5605 18230.1794 107.2625 0.0000 34101.2495 -149424.6977 297.8147 -183525.9472 -149323.2414 297.4912 31.4890 66.6711 558418.6803 32.1594 32.3298 PRESSURE: 83000 -206.123 -54.4178 -65.9771 -49.0359 126.65 -41.0611 -81.3627 -126.553 6.23656 GPRESSURE: 83000 -167.6 -96.3367 -70.1696 -84.622 116.278 -64.8622 -90.3488 -143.469 71.9663 PRESSAVG: 83000 14.0366 -36.3984 8.61129 -23.5815 80.8377 55.2764 -12.7477 3.11997 -23.3837 GPRESSAVG: 83000 11.5452 -37.3555 5.29665 -18.6696 79.9899 37.4488 -2.70081 17.3226 -20.6419 TIMING: 83000 CPU: 251.772, 0.00291243/step Wall: 251.772, 0.00291243/step, 0.337357 hours remaining, 203.945312 MB of memory in use. ENERGY: 83000 715.8724 2059.6465 1983.0603 112.6395 -206329.5489 17883.3255 112.2462 0.0000 33995.8809 -149466.8775 296.8945 -183462.7584 -149368.7549 298.0401 -24.4120 6.8814 559124.6008 23.8302 23.6311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83040 83.5007 -94.7489 -124.711 -141.243 -315.966 101.969 -136.264 49.6884 104.227 GPRESSURE: 83040 39.1299 -23.1813 -115.512 -159.382 -212.258 71.5568 -191.894 69.445 137.619 PRESSAVG: 83040 -65.9105 66.009 3.19823 44.5012 -103.26 -6.33276 -9.06578 -79.2787 139.943 GPRESSAVG: 83040 -67.1924 68.4019 -2.24686 43.0724 -106.596 9.25517 -1.81484 -82.7237 145.114 TIMING: 83040 CPU: 251.973, 0.00501972/step Wall: 251.973, 0.00501972/step, 0.581395 hours remaining, 203.945312 MB of memory in use. ENERGY: 83040 706.9523 2058.6143 1966.5121 115.5758 -206403.2687 17952.1793 118.9330 0.0000 34058.6636 -149425.8384 297.4428 -183484.5020 -149333.9225 297.8365 -42.7464 -11.8365 559388.3848 -9.7425 -9.5581 PRESSURE: 83080 288.205 72.8969 -43.1109 34.3862 56.9859 -15.1921 -114.091 -17.7298 184.207 GPRESSURE: 83080 286.03 43.2477 -78.9172 -0.727823 128.816 -32.5592 -23.6515 33.6996 218.193 PRESSAVG: 83080 -70.7605 -67.4446 22.4088 -116.952 -43.9605 11.0018 -28.5974 -0.573992 88.7057 GPRESSAVG: 83080 -63.4225 -55.9915 32.2623 -123.788 -48.4724 11.5338 -39.0537 -9.59374 84.8863 TIMING: 83080 CPU: 252.09, 0.00292869/step Wall: 252.09, 0.00292869/step, 0.339175 hours remaining, 203.945312 MB of memory in use. ENERGY: 83080 752.4573 2044.4717 1965.6725 109.0118 -206931.8099 18375.4307 116.2258 0.0000 34121.8693 -149446.6709 297.9948 -183568.5401 -149354.5902 297.0253 176.4660 211.0128 559067.3731 -8.6718 -9.0029 PRESSURE: 83120 34.6985 -177.741 65.5455 -115.506 312.138 45.638 -40.086 24.7763 405.683 GPRESSURE: 83120 15.8462 -159.971 32.9217 -190.441 320.916 62.2184 -53.3703 34.0412 522.27 PRESSAVG: 83120 -43.1607 -53.9553 -32.0947 -53.1458 -79.2522 78.5271 -110.118 52.603 104.941 GPRESSAVG: 83120 -46.646 -65.1419 -32.7372 -52.1372 -76.3542 73.6399 -105.424 55.3831 105.861 TIMING: 83120 CPU: 252.207, 0.00292499/step Wall: 252.207, 0.00292499/step, 0.338714 hours remaining, 203.945312 MB of memory in use. ENERGY: 83120 746.5658 2034.6220 1987.0031 123.9370 -206893.6532 18382.0746 116.1986 0.0000 34009.6105 -149493.6416 297.0144 -183503.2521 -149397.0397 297.5273 250.8398 286.3440 559028.5853 -5.8241 -5.7131 PRESSURE: 83160 147.08 -290.676 38.2888 -189.47 23.364 52.525 -60.5995 55.2188 76.2536 GPRESSURE: 83160 136.539 -200.794 17.3071 -179.936 88.3212 136.952 -49.2181 -26.3378 137.517 PRESSAVG: 83160 10.8245 -167.041 23.812 -71.3446 -17.1529 49.5694 -96.5804 43.4943 161.122 GPRESSAVG: 83160 13.2694 -159.427 22.8713 -63.0476 -20.6227 45.0595 -103.613 56.5111 161.445 TIMING: 83160 CPU: 252.324, 0.0029201/step Wall: 252.324, 0.00292009/step, 0.338115 hours remaining, 203.945312 MB of memory in use. ENERGY: 83160 762.3450 2079.2844 1988.0315 118.1278 -206537.4950 18095.8981 112.3132 0.0000 33937.0995 -149444.3955 296.3811 -183381.4950 -149348.3052 297.3475 82.2327 120.7922 558788.7701 51.5979 51.3640 PRESSURE: 83200 -177.592 123.807 -122.621 184.013 53.1834 86.024 -104.94 112.143 -146.044 GPRESSURE: 83200 -125.236 88.4057 -83.3999 159.114 65.0792 80.045 -57.7014 182.225 -101.833 PRESSAVG: 83200 -2.7836 -88.7722 -47.8225 -4.88534 40.3416 26.9346 -87.6144 41.6358 -14.2029 GPRESSAVG: 83200 -4.13837 -97.1731 -41.3082 -6.08915 42.3128 29.5131 -87.9301 32.6011 -14.3273 TIMING: 83200 CPU: 252.44, 0.00289151/step Wall: 252.44, 0.00289151/step, 0.334773 hours remaining, 203.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 83200 722.8107 2070.1878 1992.1475 99.6749 -206830.6178 18066.9285 117.8872 0.0000 34403.2640 -149357.7171 300.4523 -183760.9812 -149252.9614 297.6267 -90.1509 -53.9969 559052.4805 7.7850 7.9491 PRESSURE: 83240 15.4046 -84.3526 -447.11 -58.9526 -22.3145 63.1088 -349.005 101.361 -158.219 GPRESSURE: 83240 42.4817 -137.001 -408.395 -21.0995 10.9043 26.5273 -305.619 82.3762 -110.825 PRESSAVG: 83240 -59.3325 39.5677 -227.104 73.9164 94.2751 83.2057 -166.422 113.4 -137.154 GPRESSAVG: 83240 -57.3754 37.5459 -236.165 68.3871 97.7036 90.0837 -162.884 108.194 -142.635 TIMING: 83240 CPU: 252.556, 0.00289426/step Wall: 252.556, 0.00289426/step, 0.335058 hours remaining, 203.945312 MB of memory in use. ENERGY: 83240 763.3605 2030.4245 1956.6785 106.2143 -206914.7643 18167.1088 111.4511 0.0000 34392.4972 -149387.0294 300.3582 -183779.5266 -149291.3698 299.2220 -55.0430 -19.1463 558815.3172 -34.0704 -34.1021 PRESSURE: 83280 269.093 -11.5033 -287.59 -30.0948 -17.2962 -91.5736 -222.05 -105.439 -5.22706 GPRESSURE: 83280 243.497 30.311 -218.682 -26.6167 60.6206 -69.054 -215.011 -145.762 23.0049 PRESSAVG: 83280 -36.672 -32.2267 -267.02 -25.7728 20.2583 51.1883 -164.025 74.213 -34.7217 GPRESSAVG: 83280 -34.4138 -35.7868 -254.207 -24.3897 19.824 48.8528 -166.974 78.7416 -36.9915 TIMING: 83280 CPU: 252.673, 0.00292974/step Wall: 252.673, 0.00292974/step, 0.339134 hours remaining, 203.945312 MB of memory in use. ENERGY: 83280 723.2566 2068.5057 1959.3131 126.6345 -206513.9995 18122.1594 116.4894 0.0000 34026.7861 -149370.8549 297.1644 -183397.6409 -149276.8793 297.8468 82.1900 109.0410 558638.0660 -17.0451 -17.1938 PRESSURE: 83320 58.4485 -88.1272 -30.3896 -147.19 185.437 39.2109 -24.113 45.4032 51.6089 GPRESSURE: 83320 91.9248 -139.568 10.3618 -121.136 149.513 -22.7342 -36.889 39.0427 152.169 PRESSAVG: 83320 33.1623 -17.1072 -99.3484 -54.7221 -27.6028 -108.091 -85.0526 -112.756 -103.489 GPRESSAVG: 83320 33.2282 -13.4146 -115.513 -55.6056 -30.5834 -109.856 -80.2107 -117.665 -99.3967 TIMING: 83320 CPU: 252.791, 0.00295952/step Wall: 252.791, 0.00295952/step, 0.342548 hours remaining, 203.945312 MB of memory in use. ENERGY: 83320 700.3432 2146.7932 1966.8365 108.2511 -206647.8450 18189.8549 121.6748 0.0000 34060.7849 -149353.3065 297.4613 -183414.0914 -149264.0440 297.9577 98.4981 131.2020 558936.7863 -32.6431 -32.2506 PRESSURE: 83360 17.515 -65.5455 144.815 -73.1601 4.4535 114.757 67.9325 111.768 -83.2184 GPRESSURE: 83360 16.1192 -50.1379 83.6035 14.4499 35.5189 170.097 99.3553 104.721 -22.7241 PRESSAVG: 83360 -13.2633 -44.8467 120.001 -85.1429 95.9476 22.0399 92.6104 27.2522 -24.9712 GPRESSAVG: 83360 -18.0461 -37.0961 130.931 -70.5851 98.5072 25.0347 84.6954 32.0236 -22.5985 TIMING: 83360 CPU: 252.907, 0.00290115/step Wall: 252.907, 0.00290115/step, 0.33576 hours remaining, 203.945312 MB of memory in use. ENERGY: 83360 743.2955 2122.2778 1979.7138 110.4060 -206576.7347 18127.7504 114.5128 0.0000 34016.1756 -149362.6028 297.0717 -183378.7784 -149263.6963 298.2345 -20.4166 9.6380 558887.4658 19.2377 19.2875 PRESSURE: 83400 32.3122 -96.7453 156.475 -45.4127 63.4865 -18.997 46.8461 -9.33396 199.275 GPRESSURE: 83400 101.606 -141.492 173.827 -68.5512 79.5771 -31.512 13.6292 -44.6254 221.466 PRESSAVG: 83400 97.1083 -136.477 -15.8944 -111.984 47.8668 64.0069 -119.474 58.4126 -83.6326 GPRESSAVG: 83400 92.7337 -135.388 -24.7315 -125.25 50.1048 50.5316 -113.53 49.4585 -81.5594 TIMING: 83400 CPU: 253.024, 0.00291171/step Wall: 253.024, 0.00291171/step, 0.33695 hours remaining, 203.945312 MB of memory in use. ENERGY: 83400 710.5264 2033.1222 2013.3124 114.4840 -206465.2099 18056.6613 115.0915 0.0000 33989.5220 -149432.4901 296.8389 -183422.0121 -149340.5107 297.2924 98.3579 134.2163 558352.7554 20.4475 20.4264 PRESSURE: 83440 65.6123 3.09976 233.783 96.1264 92.1753 132.515 38.8624 169.587 56.7215 GPRESSURE: 83440 128.771 -39.0999 282.127 108.072 69.4723 95.1232 30.3625 162.134 123.982 PRESSAVG: 83440 100.652 -197.705 123.947 -125.744 -37.7403 -23.0606 -7.409 8.26924 -16.1943 GPRESSAVG: 83440 106.651 -214.291 122.569 -114.89 -37.1368 -10.2124 -3.46902 5.6327 -22.5537 TIMING: 83440 CPU: 253.14, 0.00290912/step Wall: 253.14, 0.00290912/step, 0.336618 hours remaining, 203.945312 MB of memory in use. ENERGY: 83440 718.9309 2069.9155 1986.9055 113.0808 -206695.2077 18118.1969 104.6363 0.0000 34217.5337 -149366.0081 298.8302 -183583.5417 -149269.6869 297.8224 71.5030 107.4083 557654.9468 15.5725 15.6536 PRESSURE: 83480 -9.41507 7.95513 260.821 106.844 -33.744 52.7615 9.37917 103.652 369.054 GPRESSURE: 83480 76.3355 -31.0961 338.142 83.1537 -36.5703 56.3272 19.5789 104.276 391.159 PRESSAVG: 83480 -44.4361 -73.8769 249.769 21.7148 34.8813 3.06661 7.35164 39.1748 121.709 GPRESSAVG: 83480 -41.0759 -59.0375 269.937 9.20095 32.6781 -0.73753 -8.26025 48.5324 120.622 TIMING: 83480 CPU: 253.258, 0.0029403/step Wall: 253.258, 0.0029403/step, 0.340193 hours remaining, 203.945312 MB of memory in use. ENERGY: 83480 760.8384 2048.3184 1965.4914 107.1327 -206787.3868 18178.8763 117.8533 0.0000 34209.6252 -149399.2511 298.7612 -183608.8764 -149309.2636 297.9730 108.6315 143.6414 557618.4002 37.3848 37.4081 PRESSURE: 83520 -87.5786 -50.8432 100.183 -2.84447 -71.209 78.9959 -24.4227 99.1263 -173.188 GPRESSURE: 83520 -55.1063 15.0946 107.813 -150.976 -14.2229 53.9201 -26.7915 80.3655 -170.067 PRESSAVG: 83520 -35.7314 -123.206 216.072 -42.0088 -49.1104 44.9779 28.8464 104.11 29.4163 GPRESSAVG: 83520 -37.0768 -123.921 208.576 -37.0713 -49.7177 51.5447 38.9629 104.934 30.3877 TIMING: 83520 CPU: 253.377, 0.00296944/step Wall: 253.377, 0.00296944/step, 0.343532 hours remaining, 203.945312 MB of memory in use. ENERGY: 83520 741.4381 2059.0210 1989.4862 109.7240 -206653.8650 17861.4555 117.7452 0.0000 34353.4380 -149421.5571 300.0171 -183774.9950 -149326.0238 298.4759 -110.6585 -79.7986 557848.1626 -18.4752 -18.8023 PRESSURE: 83560 -217.307 158.148 174.897 183.357 -34.1106 -79.6125 112.925 -206.235 -244.592 GPRESSURE: 83560 -137.855 124.037 166.669 119.388 -74.1519 -87.5553 70.8942 -165.795 -175.886 PRESSAVG: 83560 51.4673 36.0785 85.1895 62.7555 11.5262 1.96483 -9.06103 -54.4107 76.2578 GPRESSAVG: 83560 48.6609 25.3535 82.1298 70.1783 13.6316 -0.426286 -1.19962 -57.6151 77.774 TIMING: 83560 CPU: 253.495, 0.0029506/step Wall: 253.495, 0.0029506/step, 0.341319 hours remaining, 203.945312 MB of memory in use. ENERGY: 83560 728.8274 2081.4322 1974.9123 110.5771 -206291.6416 17808.4491 111.1772 0.0000 34089.0631 -149387.2031 297.7083 -183476.2662 -149286.8091 298.0448 -165.3367 -129.2977 558615.5876 46.4171 46.6888 PRESSURE: 83600 -105.711 -164.302 -0.0467703 -118.15 90.7844 -43.438 48.7624 -135.927 -343.252 GPRESSURE: 83600 -30.5134 -87.353 -34.0675 -157.083 145.577 -8.97467 69.526 -96.763 -370.479 PRESSAVG: 83600 -28.6199 -127.771 -35.9021 -79.752 -27.5035 -2.01601 -32.1508 -130.174 4.1389 GPRESSAVG: 83600 -26.9496 -123.311 -36.153 -90.9558 -34.6081 4.35508 -30.1363 -128.136 8.89295 TIMING: 83600 CPU: 253.612, 0.00293256/step Wall: 253.612, 0.00293256/step, 0.339199 hours remaining, 203.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 83600 744.9236 2086.9653 1983.6181 109.9960 -206369.0568 17804.3028 107.5459 0.0000 34170.3556 -149361.3497 298.4182 -183531.7052 -149265.4002 297.6567 -119.3930 -85.1384 557791.8045 -17.3282 -17.5549 PRESSURE: 83640 22.278 163.514 -256.627 186.829 11.2118 -133.396 -207.662 4.48524 -41.8267 GPRESSURE: 83640 41.8274 279.491 -256.259 165.811 33.7532 -191.681 -320.797 5.63037 18.1113 PRESSAVG: 83640 -3.21127 -37.6833 -105.679 -10.3575 148.24 -56.2619 -55.1791 -37.4329 -93.4865 GPRESSAVG: 83640 -5.04 -29.4811 -107.05 -13.3761 152.905 -77.3315 -68.8709 -29.6026 -96.608 TIMING: 83640 CPU: 253.728, 0.00289286/step Wall: 253.728, 0.00289286/step, 0.334575 hours remaining, 203.945312 MB of memory in use. ENERGY: 83640 717.0961 2106.5869 1986.6361 99.8936 -206279.0434 17815.6452 115.2289 0.0000 34134.8952 -149303.0614 298.1085 -183437.9566 -149213.5959 298.1676 -2.7790 31.2307 557888.6020 17.1808 17.0856 PRESSURE: 83680 -50.0951 43.0242 -40.4557 84.2208 51.1266 -163.54 -21.2494 12.3398 -0.269378 GPRESSURE: 83680 40.8874 40.0986 -11.0935 107.19 69.528 -199.108 0.164853 32.8729 0.154046 PRESSAVG: 83680 55.2678 106.601 -142.717 132.456 -8.71955 -111.956 -102.127 54.9447 -80.9858 GPRESSAVG: 83680 56.8498 98.6301 -149.586 140.009 -8.8877 -94.9079 -84.3156 44.4279 -80.9681 TIMING: 83680 CPU: 253.844, 0.00291174/step Wall: 253.844, 0.00291174/step, 0.336727 hours remaining, 203.945312 MB of memory in use. ENERGY: 83680 731.3675 2051.8286 1976.6499 111.9141 -206784.4015 18189.3204 111.7478 0.0000 34258.6932 -149352.8800 299.1897 -183611.5732 -149252.2401 297.5724 0.2540 36.8565 557656.7218 -11.4792 -11.0020 PRESSURE: 83720 -58.742 -15.8048 -28.8703 -19.6239 523.977 -179.911 -61.6921 -6.89425 42.1553 GPRESSURE: 83720 -17.4974 -6.43702 24.7125 57.0612 501.522 -176.619 -62.2886 -49.73 125.335 PRESSAVG: 83720 -88.2429 68.1728 -70.3551 87.5399 81.0313 -194.988 -80.1825 -12.9539 -36.7036 GPRESSAVG: 83720 -93.0516 76.3239 -64.2416 87.2297 81.5299 -191.107 -92.395 -20.7856 -33.0706 TIMING: 83720 CPU: 253.961, 0.00291246/step Wall: 253.961, 0.00291246/step, 0.336777 hours remaining, 203.945312 MB of memory in use. ENERGY: 83720 718.2795 2084.2058 2012.7862 109.3919 -206862.1267 18186.5530 107.7633 0.0000 34261.0390 -149382.1079 299.2102 -183643.1469 -149289.8686 298.9994 169.1300 203.1200 557204.9736 -14.6384 -14.8641 PRESSURE: 83760 117.893 122.327 -99.1243 100.42 23.6043 -56.9477 -74.6468 -57.9001 158.221 GPRESSURE: 83760 154.769 191.822 -82.392 31.4894 46.7567 -74.1218 -20.3332 -11.7744 206.77 PRESSAVG: 83760 -0.132211 56.2098 39.767 51.5251 89.2623 -128.139 40.5681 -26.0461 13.2943 GPRESSAVG: 83760 6.72915 43.4397 44.3556 54.968 88.7304 -129.664 38.9631 -25.7096 6.91329 TIMING: 83760 CPU: 254.078, 0.0029448/step Wall: 254.078, 0.0029448/step, 0.340484 hours remaining, 203.945312 MB of memory in use. ENERGY: 83760 709.9774 2060.9586 2016.6635 106.4868 -206515.9775 18015.7939 110.5216 0.0000 34117.1661 -149378.4097 297.9537 -183495.5758 -149279.3494 299.2045 99.9061 136.0987 557365.9176 34.1415 34.1243 PRESSURE: 83800 -98.0447 17.8983 -183.672 -39.0921 194.553 59.4831 -43.149 -63.986 -225.059 GPRESSURE: 83800 -76.2028 -22.7257 -173.085 7.60533 258.006 117.863 -68.5921 -140.776 -209.862 PRESSAVG: 83800 71.2261 110.752 -125.98 73.9086 41.194 65.5098 -37.498 -24.973 -80.7234 GPRESSAVG: 83800 66.5408 117.224 -121.254 73.3324 44.3851 62.0775 -38.2024 -23.6358 -79.5187 TIMING: 83800 CPU: 254.196, 0.00293992/step Wall: 254.196, 0.00293992/step, 0.339887 hours remaining, 203.945312 MB of memory in use. ENERGY: 83800 707.7551 2048.8366 2003.8575 106.5404 -206475.0050 17833.4289 109.6259 0.0000 34262.3491 -149402.6116 299.2216 -183664.9607 -149296.8950 297.9943 -42.8504 -9.3527 557247.2729 10.5656 10.4691 PRESSURE: 83840 128.761 108.353 -171.812 48.1223 0.307343 57.7528 5.02181 -124.468 110.287 GPRESSURE: 83840 164.305 129.022 -111.562 75.0963 70.9398 3.4094 -33.9596 -51.6033 97.4385 PRESSAVG: 83840 -17.5454 10.0512 -131.241 -64.6665 111.118 124.057 20.2647 -35.1322 -50.749 GPRESSAVG: 83840 -14.1562 9.75891 -140.623 -64.2078 110.627 126.175 30.1317 -31.0546 -52.544 TIMING: 83840 CPU: 254.312, 0.00289337/step Wall: 254.312, 0.00289336/step, 0.334473 hours remaining, 203.945312 MB of memory in use. ENERGY: 83840 708.5012 2091.5155 1981.7514 131.4176 -206482.8229 18038.2257 109.3343 0.0000 34072.6322 -149349.4451 297.5648 -183422.0773 -149252.5196 298.3695 79.7849 110.8945 557519.4007 14.2746 14.6424 PRESSURE: 83880 -122.295 21.6368 -133.584 61.3905 -170.211 212.206 -27.8485 99.5342 29.9527 GPRESSURE: 83880 -161.551 46.9434 -105.174 78.8542 -85.0145 145.552 -0.119909 167.772 83.1569 PRESSAVG: 83880 -71.1139 55.5964 -156.49 40.7146 44.1059 58.6693 -11.6247 -95.3648 -18.4038 GPRESSAVG: 83880 -75.305 60.8821 -155.145 28.3355 43.7323 40.603 -19.7449 -94.3343 -13.4338 TIMING: 83880 CPU: 254.428, 0.00289697/step Wall: 254.428, 0.00289698/step, 0.334858 hours remaining, 203.945312 MB of memory in use. ENERGY: 83880 720.2856 2076.3655 1973.2796 116.8940 -206360.0693 17735.8584 109.3622 0.0000 34232.3510 -149395.6731 298.9596 -183628.0241 -149302.3640 298.3493 -87.5176 -54.4695 557922.9712 -15.1373 -15.0022 PRESSURE: 83920 -209.885 80.581 112.298 136.477 -3.09329 171.527 180.978 160.706 -318.249 GPRESSURE: 83920 -211.023 22.9422 136.931 168.068 10.6428 153.97 158.083 141.765 -237.447 PRESSAVG: 83920 -116.172 41.3843 -45.7507 102.984 58.1166 151.168 31.6329 96.199 -12.0262 GPRESSAVG: 83920 -114.383 34.3018 -48.575 117.197 55.4608 167.278 32.1787 91.5047 -12.3581 TIMING: 83920 CPU: 254.545, 0.00292498/step Wall: 254.545, 0.00292498/step, 0.338063 hours remaining, 203.945312 MB of memory in use. ENERGY: 83920 715.7781 2142.5705 1993.5807 109.6977 -206231.9766 17639.5907 116.3790 0.0000 34150.3067 -149364.0733 298.2431 -183514.3799 -149275.5748 298.1840 -177.0757 -145.9425 557804.6017 -23.3604 -23.7602 PRESSURE: 83960 -64.0886 76.5971 -170.054 97.3682 -3.43743 -173.615 -150.535 -125.186 -42.4926 GPRESSURE: 83960 -14.4136 48.16 -192.136 77.1131 29.0062 -183.621 -143.242 -23.5325 -9.661 PRESSAVG: 83960 -1.90078 50.1734 -30.8335 79.3219 58.3746 -39.1025 4.68016 -27.0928 0.767676 GPRESSAVG: 83960 -4.25634 51.2077 -30.2746 76.2109 60.0056 -43.5043 3.38388 -29.0865 2.18871 TIMING: 83960 CPU: 254.661, 0.0029037/step Wall: 254.661, 0.0029037/step, 0.335571 hours remaining, 203.945312 MB of memory in use. ENERGY: 83960 750.9595 2079.2543 2012.5371 126.2042 -206595.2544 17924.7701 120.5425 0.0000 34321.2350 -149259.7518 299.7359 -183580.9868 -149169.2205 298.1640 -36.6729 1.6438 556784.5992 19.0805 19.3127 PRESSURE: 84000 -147.811 -89.1149 -164.277 -62.0806 -184.441 23.1397 -93.4992 90.4875 162.785 GPRESSURE: 84000 -93.8399 -77.9663 -231.108 -80.8405 -198.643 -69.0526 -70.4288 132.783 211.21 PRESSAVG: 84000 -36.5552 -19.0147 -101.312 9.24858 -90.1342 -165.869 -57.7182 -110.248 63.2937 GPRESSAVG: 84000 -35.9344 -27.7677 -97.5493 8.61835 -87.8784 -167.889 -60.995 -107.015 60.0955 TIMING: 84000 CPU: 254.779, 0.00296146/step Wall: 254.779, 0.00296147/step, 0.342214 hours remaining, 203.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84000 754.1295 2089.2161 2011.3461 115.8035 -206478.9222 17902.1499 118.1607 0.0000 34269.3492 -149218.7672 299.2828 -183488.1164 -149129.9398 299.0067 -56.4893 -27.0910 557563.0187 -21.1319 -21.2391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 84040 -164.228 -14.6056 -284.955 41.9882 -45.567 -120.787 -227.114 -39.2355 -111.816 GPRESSURE: 84040 -146.226 85.2584 -296.241 6.19314 0.635976 -147.271 -272.902 -35.9993 -71.2524 PRESSAVG: 84040 -12.8162 90.2079 -293.922 126.609 12.3324 -174.438 -223.378 -84.5614 81.9869 GPRESSAVG: 84040 -12.1184 103.684 -298.089 122.818 8.47302 -170.153 -213.579 -81.295 85.1071 TIMING: 84040 CPU: 254.956, 0.00442797/step Wall: 254.956, 0.00442797/step, 0.511628 hours remaining, 203.945312 MB of memory in use. ENERGY: 84040 718.9895 2107.1481 1988.9232 102.3212 -206128.3493 17827.5421 113.3563 0.0000 34022.6713 -149247.3975 297.1285 -183270.0688 -149149.6874 298.5775 -107.2035 -72.2808 558177.9115 27.1677 27.1539 PRESSURE: 84080 -1.53818 -13.5908 -305.124 54.2136 97.345 -256.797 -241.342 -189.529 110.378 GPRESSURE: 84080 43.6355 28.7037 -287.231 35.4582 134.419 -289.072 -208.56 -130.272 120.888 PRESSAVG: 84080 -43.5789 -55.1734 -232.157 17.1866 -45.735 -200.134 -159.38 -132.657 83.2064 GPRESSAVG: 84080 -44.7744 -67.9711 -229.396 21.2048 -42.2967 -199.238 -175.542 -137.31 79.912 TIMING: 84080 CPU: 255.075, 0.00296971/step Wall: 255.075, 0.00296971/step, 0.343101 hours remaining, 203.945312 MB of memory in use. ENERGY: 84080 734.1152 2117.9175 1993.8123 111.3685 -206833.1698 18131.8649 109.3710 0.0000 34390.9137 -149243.8068 300.3444 -183634.7205 -149151.0231 298.3941 68.7282 99.6474 556737.4287 -2.0358 -2.3863 PRESSURE: 84120 -65.0758 -61.6787 72.1722 -43.0735 5.5311 -157.881 81.0797 -73.6108 -161.924 GPRESSURE: 84120 -20.0798 -183.02 122.065 28.0793 9.20594 -176.881 23.1311 -59.5613 -113.411 PRESSAVG: 84120 20.2404 50.0712 -54.9644 86.9947 23.6039 -160.177 -19.6602 -80.8201 23.0429 GPRESSAVG: 84120 19.7033 64.85 -61.3682 86.1119 19.0618 -164.95 -7.88509 -76.2614 26.8811 TIMING: 84120 CPU: 255.193, 0.00294272/step Wall: 255.193, 0.00294272/step, 0.339949 hours remaining, 203.945312 MB of memory in use. ENERGY: 84120 688.0860 2080.7086 2016.5572 116.8787 -206183.3623 17842.1795 114.1116 0.0000 34128.0792 -149196.7614 298.0490 -183324.8406 -149096.3536 298.7502 -73.8228 -41.4284 557785.7991 22.2958 21.8821 PRESSURE: 84160 135.526 -96.194 191.821 -97.0974 77.0902 -89.7421 176.853 -41.455 110.152 GPRESSURE: 84160 167.622 -114.004 85.3292 -82.8321 103.84 -152.155 176.977 -124.88 154.3 PRESSAVG: 84160 -33.253 -87.6726 11.4168 -82.2821 -21.2291 -149.752 1.14731 -74.9047 48.9241 GPRESSAVG: 84160 -30.17 -86.0609 8.89622 -89.0496 -19.8669 -151.5 0.718112 -76.2139 44.9556 TIMING: 84160 CPU: 255.31, 0.00292508/step Wall: 255.31, 0.00292508/step, 0.337879 hours remaining, 203.945312 MB of memory in use. ENERGY: 84160 727.0022 2086.3412 1986.4083 121.8848 -206609.0322 18197.3747 116.3484 0.0000 34125.5543 -149248.1183 298.0270 -183373.6727 -149159.3487 298.5937 107.5895 141.9209 556691.9796 -1.8527 -1.6938 PRESSURE: 84200 -55.9507 228.785 -91.639 256.635 -35.235 -158.56 -103.486 -99.0879 167.968 GPRESSURE: 84200 4.22284 291.572 -138.26 275.299 72.2567 -228.539 -42.7657 -66.7281 93.6152 PRESSAVG: 84200 -9.2653 83.2819 68.3329 97.4931 -12.6083 -120.068 64.399 -64.5816 94.5043 GPRESSAVG: 84200 -17.7991 73.1255 80.9669 108.924 -9.37508 -108.167 55.889 -64.3443 98.8406 TIMING: 84200 CPU: 255.427, 0.00292728/step Wall: 255.427, 0.00292728/step, 0.338101 hours remaining, 203.945312 MB of memory in use. ENERGY: 84200 705.3112 2111.3240 1992.7395 116.0404 -206242.4059 17832.4180 118.9507 0.0000 34148.3726 -149217.2495 298.2262 -183365.6221 -149118.5096 298.8415 25.5942 56.6983 557241.5165 24.2102 23.8888 PRESSURE: 84240 23.4771 52.6951 -23.5456 61.3804 -295.295 32.3769 -57.6913 46.7544 38.5176 GPRESSURE: 84240 84.1041 43.0013 -57.8641 43.6857 -237.037 27.4939 -95.5556 47.6562 21.9704 PRESSAVG: 84240 30.2458 8.17026 -17.9882 28.9868 -135.235 -109.605 -27.3355 -66.6923 -95.2574 GPRESSAVG: 84240 38.2137 14.9453 -20.0612 25.1606 -136.759 -115.521 -20.4075 -70.8087 -100.354 TIMING: 84240 CPU: 255.543, 0.0029159/step Wall: 255.543, 0.0029159/step, 0.336754 hours remaining, 203.945312 MB of memory in use. ENERGY: 84240 740.4758 2061.6416 2008.2868 105.5135 -206274.3088 17694.8246 114.5188 0.0000 34262.8483 -149286.1993 299.2260 -183549.0477 -149189.1464 299.0810 -77.7667 -43.6542 556927.0365 -66.7489 -66.2998 PRESSURE: 84280 -24.1518 21.5873 98.4205 14.2404 108.23 32.7028 60.1359 20.22 -135.028 GPRESSURE: 84280 5.32279 -21.8327 162.219 49.1183 178.961 62.2049 97.3027 41.4104 -134.278 PRESSAVG: 84280 74.8859 -3.28517 -37.0004 -0.477516 -24.6913 -14.3319 -82.3357 -30.8126 -16.1649 GPRESSAVG: 84280 66.8276 -6.11904 -46.3194 -1.24034 -24.7093 -17.7592 -73.0204 -24.5748 -8.54993 TIMING: 84280 CPU: 255.661, 0.00292605/step Wall: 255.661, 0.00292606/step, 0.337894 hours remaining, 203.945312 MB of memory in use. ENERGY: 84280 733.7181 2053.2514 2012.5290 111.0039 -206470.3774 17980.5005 130.9315 0.0000 34240.5287 -149207.9143 299.0311 -183448.4430 -149115.5403 299.3478 -16.9834 16.6686 557493.7112 11.3432 11.1895 LDB: ============= START OF LOAD BALANCING ============== 259.071 LDB: ============== END OF LOAD BALANCING =============== 259.071 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 259.072 PRESSURE: 84320 50.5466 -31.6916 88.4742 -47.865 33.2166 -61.2494 38.6439 -34.5373 -8.4329 GPRESSURE: 84320 117.017 -25.2413 111.16 -85.2871 49.1021 -7.6095 32.3052 -17.7628 14.8599 PRESSAVG: 84320 129.217 43.0447 96.7633 28.1812 -61.7151 64.9378 45.2303 75.08 -23.7505 GPRESSAVG: 84320 143.91 44.8132 91.1219 26.8086 -64.7664 73.5304 46.4188 73.5442 -35.1187 TIMING: 84320 CPU: 255.78, 0.00297638/step Wall: 255.78, 0.00297638/step, 0.343673 hours remaining, 205.062500 MB of memory in use. ENERGY: 84320 752.3974 2025.6128 1990.7595 108.8021 -206570.2479 18048.9238 126.1068 0.0000 34228.2913 -149289.3541 298.9242 -183517.6454 -149197.2691 298.6133 25.1101 60.3262 556522.7146 14.5838 14.6748 PRESSURE: 84360 53.5684 34.6081 -26.1032 19.4092 143.547 49.961 41.0751 85.3589 245.704 GPRESSURE: 84360 81.1321 105.53 109.308 59.033 171.593 6.13835 -39.6166 69.7051 276.448 PRESSAVG: 84360 9.67118 -70.8884 19.1501 -93.0946 21.7356 -130.235 18.9963 -105.394 -81.9724 GPRESSAVG: 84360 0.612661 -74.5336 37.4824 -91.1961 25.5367 -142.88 2.05843 -96.4265 -76.0241 TIMING: 84360 CPU: 255.898, 0.00296707/step Wall: 255.898, 0.00296707/step, 0.342565 hours remaining, 205.269531 MB of memory in use. ENERGY: 84360 751.9873 2067.7647 1976.9646 112.0123 -206701.7155 18163.8590 117.9721 0.0000 34256.7644 -149254.3912 299.1728 -183511.1556 -149161.5926 297.8420 147.6065 176.3911 556200.4213 -16.8552 -16.6249 LDB: ============= START OF LOAD BALANCING ============== 259.367 LDB: Largest compute 4820 load 0.028014 is 23.9% of average load 0.117276 LDB: Average compute 0.001715 is 1.5% of average load 0.117276 LDB: TIME 259.369 LOAD: AVG 0.117276 MAX 0.161321 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.27 MB LDB: TIME 259.369 LOAD: AVG 0.117276 MAX 0.161321 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.273 MB LDB: TIME 259.369 LOAD: AVG 0.117276 MAX 0.161321 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.273 MB LDB: ============== END OF LOAD BALANCING =============== 259.371 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 259.375 PRESSURE: 84400 105.711 -87.8813 -22.0782 -48.764 308.365 -161.427 95.0181 -130.083 198.634 GPRESSURE: 84400 174.815 -111.864 -77.3225 -37.7512 341.032 -108.478 119.089 -147.052 202.238 PRESSAVG: 84400 -16.813 -59.3912 -51.1153 -41.8306 55.5407 -98.176 55.9164 -57.3866 95.648 GPRESSAVG: 84400 -16.5079 -56.2498 -60.7847 -44.8075 55.7736 -89.1076 57.6576 -71.0769 93.7173 TIMING: 84400 CPU: 256.024, 0.00315451/step Wall: 256.024, 0.00315451/step, 0.364171 hours remaining, 205.320312 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: 84400 691.7416 2099.7392 1997.6083 108.5611 -206731.8940 18123.2511 111.2023 0.0000 34325.7457 -149274.0447 299.7753 -183599.7904 -149176.4833 298.7712 204.2365 239.3615 555807.8196 44.7919 44.3277 PRESSURE: 84440 218.592 -48.1 -109.497 -26.5378 74.5846 -101.711 -23.4461 -96.0028 139.003 GPRESSURE: 84440 201.534 6.2513 -93.8921 3.44663 129.057 -140.362 -17.4497 56.8009 191.696 PRESSAVG: 84440 -95.1179 -22.0001 -89.2227 10.7965 -63.952 -19.4626 25.9792 1.23393 101.159 GPRESSAVG: 84440 -95.9455 -28.0864 -92.5113 11.9346 -65.8136 -27.6587 31.7579 7.16994 105.723 TIMING: 84440 CPU: 256.141, 0.00291229/step Wall: 256.141, 0.00291229/step, 0.336175 hours remaining, 205.320312 MB of memory in use. ENERGY: 84440 727.0298 2117.1138 1974.7579 102.7891 -206433.1301 17870.0773 111.6176 0.0000 34223.7823 -149305.9624 298.8848 -183529.7447 -149212.1619 299.4458 144.0598 174.0958 555470.4491 -19.3037 -18.6788 PRESSURE: 84480 57.211 -119.914 -136.904 -80.7291 61.6929 -128.939 -180.31 -66.5716 9.66767 GPRESSURE: 84480 151.763 -151.994 -153.189 11.4503 75.1945 -158.981 -177.437 -94.6687 16.2486 PRESSAVG: 84480 111.987 -88.2863 -63.8307 -64.8004 -2.03418 -88.9762 -37.1433 -68.8271 -18.903 GPRESSAVG: 84480 109.57 -78.9945 -58.886 -67.5414 -2.77896 -83.933 -38.1022 -72.2597 -16.0856 TIMING: 84480 CPU: 256.257, 0.00291158/step Wall: 256.257, 0.00291158/step, 0.336061 hours remaining, 205.320312 MB of memory in use. ENERGY: 84480 749.8518 2076.3190 1992.3890 107.1548 -206444.8564 17863.0814 116.3189 0.0000 34321.7179 -149218.0236 299.7401 -183539.7415 -149122.6995 298.8572 42.8572 81.0688 555643.1850 30.3500 30.2353 PRESSURE: 84520 -138.679 -156.235 44.5904 -91.8636 -83.7543 -48.4078 -62.5898 61.9025 -135.321 GPRESSURE: 84520 -143.744 -106.628 65.1113 -121.465 -71.0313 -54.2923 -115.237 52.8741 -55.6082 PRESSAVG: 84520 106.104 -55.9815 56.855 -3.79867 -58.2455 -32.6642 -30.9301 74.1157 11.5854 GPRESSAVG: 84520 102.34 -65.8655 62.278 11.5602 -54.7779 -31.6456 -30.3471 68.6223 14.5121 TIMING: 84520 CPU: 256.373, 0.00290184/step Wall: 256.373, 0.00290184/step, 0.334905 hours remaining, 205.320312 MB of memory in use. ENERGY: 84520 715.6175 2067.7392 1988.1835 97.9996 -206143.0461 17786.4199 114.7929 0.0000 34105.5411 -149266.7523 297.8522 -183372.2934 -149171.4983 299.2587 -119.2516 -90.1280 556730.3074 19.8146 20.6914 PRESSURE: 84560 -38.1393 -41.1357 -43.9801 38.8344 -358.831 134.565 -72.9681 147.073 -15.2113 GPRESSURE: 84560 11.5346 -104.689 -27.2902 52.163 -299.251 66.4138 -25.6897 62.5382 -31.4839 PRESSAVG: 84560 -179.707 -151.962 8.88179 -84.915 119.457 54.5446 -73.0292 108.451 69.6558 GPRESSAVG: 84560 -178.083 -145.957 2.10285 -94.4914 121.927 53.5834 -68.5306 117.476 64.6897 TIMING: 84560 CPU: 256.491, 0.00293036/step Wall: 256.491, 0.00293036/step, 0.338164 hours remaining, 205.578125 MB of memory in use. ENERGY: 84560 721.3899 2020.3761 2009.4993 103.8892 -206420.7724 17816.6622 114.3700 0.0000 34298.3324 -149336.2532 299.5359 -183634.5856 -149240.5960 298.4016 -137.3939 -106.4001 556954.4483 3.1354 2.8446 PRESSURE: 84600 -178.027 -27.5119 -28.1655 15.0846 -65.383 83.1815 -116.116 119.844 -345.663 GPRESSURE: 84600 -179.619 -53.9413 9.81475 -10.2897 -14.227 55.8698 -118.171 195.772 -303.012 PRESSAVG: 84600 -86.8722 -38.8121 -21.2564 26.8536 -1.87323 81.8783 -73.6249 87.796 -39.9914 GPRESSAVG: 84600 -77.8812 -44.9607 -18.5264 30.0607 -6.08246 80.1991 -77.5408 89.0524 -44.5736 TIMING: 84600 CPU: 256.607, 0.00290887/step Wall: 256.607, 0.00290888/step, 0.335652 hours remaining, 205.578125 MB of memory in use. ENERGY: 84600 757.9931 2075.2608 1998.9523 109.4236 -206126.7685 17622.8047 120.9960 0.0000 34256.5675 -149184.7706 299.1711 -183441.3381 -149099.1439 298.2700 -196.3578 -165.6194 557222.3957 -42.9123 -42.8458 PRESSURE: 84640 -209.142 -30.7478 23.3784 -39.0493 100.842 105.041 -15.0806 107.592 -90.5219 GPRESSURE: 84640 -117.218 -55.925 39.4301 -49.8595 93.9698 19.8937 41.4104 140.851 -85.3708 PRESSAVG: 84640 -91.124 -33.6349 100.842 -19.4061 120.169 5.31646 34.224 35.8076 5.23595 GPRESSAVG: 84640 -100.132 -40.1996 98.1376 -22.4187 123.896 13.1934 28.9156 32.2227 11.1063 TIMING: 84640 CPU: 256.725, 0.00293916/step Wall: 256.725, 0.00293916/step, 0.339114 hours remaining, 205.578125 MB of memory in use. ENERGY: 84640 698.3558 2044.9406 1990.3449 112.3187 -206022.3806 17654.9111 122.2918 0.0000 34095.7136 -149303.5041 297.7663 -183399.2177 -149210.3546 298.9325 -66.2741 -36.2065 557660.8260 11.4269 11.6233 PRESSURE: 84680 18.8321 72.4576 -9.85819 62.9027 -66.9179 -242.873 4.50382 -212.497 -125.816 GPRESSURE: 84680 101.745 106.483 -83.7983 23.1899 -66.6051 -195.159 -0.382799 -205.3 -101.271 PRESSAVG: 84680 57.9893 34.5988 -26.3265 24.8958 -0.441082 33.024 -25.377 32.6335 -8.32156 GPRESSAVG: 84680 60.0434 55.6366 -17.6679 22.3985 -2.97577 28.1803 -29.5769 30.9544 -7.77941 TIMING: 84680 CPU: 256.842, 0.00293061/step Wall: 256.842, 0.00293061/step, 0.338095 hours remaining, 205.578125 MB of memory in use. ENERGY: 84680 718.6519 2110.6047 2012.5598 113.5980 -206334.3653 17723.7964 117.7469 0.0000 34247.7409 -149289.6667 299.0940 -183537.4076 -149193.9826 298.9115 -57.9674 -22.0437 556229.7489 16.4089 16.4294 PRESSURE: 84720 181.787 -88.4132 -188.481 -101.538 412.567 117.477 -143.26 135.559 -41.0913 GPRESSURE: 84720 230.365 -62.1886 -232.217 -155.195 404.586 44.1844 -176.544 145.531 22.7916 PRESSAVG: 84720 29.5519 -27.3513 -3.02406 -33.6016 61.2535 -46.1572 21.1863 -13.5491 -117.707 GPRESSAVG: 84720 28.4222 -36.6139 -12.4113 -38.9953 56.415 -44.3281 26.4317 -13.5342 -112.197 TIMING: 84720 CPU: 256.959, 0.00292253/step Wall: 256.959, 0.00292253/step, 0.33713 hours remaining, 205.578125 MB of memory in use. ENERGY: 84720 724.5882 2052.8214 1973.3192 107.9606 -206355.7162 18108.6182 115.8783 0.0000 34020.3833 -149252.1469 297.1085 -183272.5302 -149159.9419 298.2698 184.4208 219.2477 557049.4751 -8.9672 -9.1200 PRESSURE: 84760 55.7271 -7.35192 -27.5027 6.68901 142.606 136.855 -32.7776 70.722 -284.812 GPRESSURE: 84760 108.181 -7.12002 -68.4912 9.03765 200.782 95.4334 -113.959 135.375 -295.85 PRESSAVG: 84760 44.1866 -74.8594 -117.109 -76.5854 118.649 20.7878 -87.3027 -0.752801 -76.3628 GPRESSAVG: 84760 48.0369 -77.3717 -102.994 -75.7985 126.258 22.4612 -87.8898 -2.03335 -87.4723 TIMING: 84760 CPU: 257.077, 0.00294464/step Wall: 257.077, 0.00294464/step, 0.339648 hours remaining, 205.578125 MB of memory in use. ENERGY: 84760 697.6621 2042.2112 2008.6141 114.4675 -206306.6895 17840.9854 113.9975 0.0000 34285.0814 -149203.6703 299.4201 -183488.7516 -149107.3217 298.2377 -28.8263 4.3709 556300.6533 28.8244 28.9408 PRESSURE: 84800 95.9821 -59.5867 105.29 -73.0139 36.355 174.676 65.6517 101.914 281.08 GPRESSURE: 84800 97.9459 -78.7097 118.845 -144.767 88.2064 86.1453 77.336 119.031 320.893 PRESSAVG: 84800 89.3298 -176.676 41.4389 -172.835 -74.2905 187.042 17.5433 115.156 -52.4944 GPRESSAVG: 84800 87.2372 -179.502 28.6969 -166.434 -78.5049 178.594 24.9394 115.31 -45.8373 TIMING: 84800 CPU: 257.193, 0.00290958/step Wall: 257.193, 0.00290959/step, 0.335572 hours remaining, 205.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 84800 714.4925 2018.6291 1989.1929 120.5350 -206256.9249 17907.6306 115.2928 0.0000 34162.0569 -149229.0952 298.3457 -183391.1520 -149137.4458 298.7118 137.8056 169.0152 556597.8703 -12.4850 -12.3683 PRESSURE: 84840 -26.8752 -75.308 29.1107 -86.2039 -214.884 -82.0358 -49.2533 -136.232 -4.4999 GPRESSURE: 84840 43.7597 -154.701 40.3549 23.9836 -193.696 -199.823 18.0429 -84.2687 -5.26377 PRESSAVG: 84840 70.7337 -164.499 60.4806 -185.77 -80.0589 59.1836 5.14661 -9.94263 89.1956 GPRESSAVG: 84840 74.7164 -159.508 61.0174 -187.843 -81.0713 59.1439 11.9116 -6.11052 85.979 TIMING: 84840 CPU: 257.31, 0.00293721/step Wall: 257.31, 0.00293721/step, 0.338725 hours remaining, 205.578125 MB of memory in use. ENERGY: 84840 733.0654 2084.7267 1989.9602 99.7669 -206052.5183 17739.7758 115.3209 0.0000 34170.5552 -149119.3470 298.4200 -183289.9023 -149018.2714 298.6366 -82.0864 -51.7334 557306.5778 26.6235 26.5414 PRESSURE: 84880 -75.8917 -23.0255 -5.82366 49.3045 -147.045 -133.249 -45.1596 -56.9309 -72.5005 GPRESSURE: 84880 -79.2889 -73.5459 12.6189 105.728 -151.696 -145.365 1.30833 -63.7443 41.7879 PRESSAVG: 84880 -17.8341 -26.6543 136.2 14.2063 -58.005 -99.543 79.1284 -95.8982 28.0211 GPRESSAVG: 84880 -15.5304 -18.8572 148.709 17.0541 -58.5345 -94.5379 60.4271 -93.7053 27.6839 TIMING: 84880 CPU: 257.426, 0.00290137/step Wall: 257.426, 0.00290137/step, 0.33456 hours remaining, 205.578125 MB of memory in use. ENERGY: 84880 744.8016 2065.8786 2005.6304 133.7910 -206118.1209 17778.4588 114.8671 0.0000 34149.3538 -149125.3396 298.2348 -183274.6934 -149035.0600 298.2318 -98.4791 -63.0658 556425.0925 -15.9393 -15.4603 PRESSURE: 84920 -80.0815 -62.1067 -180.897 13.3689 -79.8293 -185.876 -216.428 -23.7919 164.463 GPRESSURE: 84920 -111.854 -108.156 -266.627 69.7656 -26.9392 -122.653 -95.1446 1.16241 228.199 PRESSAVG: 84920 -23.268 -48.6949 -95.9069 25.6846 3.24042 -99.6385 -131.722 38.5373 224.129 GPRESSAVG: 84920 -23.9941 -59.3929 -108.876 19.4327 1.53402 -97.2689 -118.526 32.9313 227.352 TIMING: 84920 CPU: 257.542, 0.00289589/step Wall: 257.542, 0.00289589/step, 0.333896 hours remaining, 205.578125 MB of memory in use. ENERGY: 84920 733.8513 2064.2643 2019.6092 92.4123 -206189.9755 17753.4502 110.8893 0.0000 34247.6426 -149167.8563 299.0932 -183415.4989 -149071.5857 299.3054 1.5174 29.8020 556937.4556 68.0339 68.2972 PRESSURE: 84960 -248.195 45.1359 138.687 61.6426 -154.385 109.132 96.9954 219.31 -64.4815 GPRESSURE: 84960 -225.363 7.16255 76.5362 95.8938 -115.309 59.4018 86.9497 212.19 -21.8422 PRESSAVG: 84960 -80.637 51.6449 -12.595 96.5068 -19.4075 -119.695 -61.1606 24.1916 124.324 GPRESSAVG: 84960 -82.98 57.9922 -14.1421 101.966 -10.6808 -118.472 -62.7041 26.537 118.982 TIMING: 84960 CPU: 257.658, 0.00289362/step Wall: 257.658, 0.00289362/step, 0.333602 hours remaining, 205.578125 MB of memory in use. ENERGY: 84960 713.3912 2058.7606 1984.7821 115.3343 -205766.6752 17520.7105 106.4859 0.0000 34141.9289 -149125.2818 298.1700 -183267.2107 -149031.6118 298.2536 -155.6873 -120.8383 557538.0447 8.0931 8.4403 PRESSURE: 85000 125.946 56.3453 21.409 44.909 -50.6469 -52.3843 40.5043 37.5722 140.376 GPRESSURE: 85000 185.553 36.2506 -53.3021 103.901 -36.2155 -83.9386 74.7607 77.4996 163.011 PRESSAVG: 85000 -1.17516 45.2761 75.5147 50.0799 -125.049 -31.787 72.9945 71.0691 59.5396 GPRESSAVG: 85000 -0.538621 45.838 69.7645 48.0528 -128.679 -33.9319 73.7123 68.2054 63.8012 TIMING: 85000 CPU: 257.775, 0.00292031/step Wall: 257.775, 0.00292031/step, 0.336647 hours remaining, 205.578125 MB of memory in use. ENERGY: 85000 713.3360 2049.7949 1996.8912 107.4609 -206371.5396 18042.3260 112.6943 0.0000 34303.1016 -149045.9349 299.5775 -183349.0365 -148950.3408 298.4200 71.8919 104.1161 556247.6272 -22.2282 -21.8054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85040 -138.745 -26.1264 176.438 -11.5392 -92.9273 -70.34 190.45 28.1051 -132.745 GPRESSURE: 85040 -158.007 -88.0595 70.418 -43.7414 -44.327 -34.0945 232.785 55.6084 -67.8492 PRESSAVG: 85040 -22.3033 -27.5863 -5.93174 -29.043 -14.4502 -68.538 11.6137 15.5755 5.74267 GPRESSAVG: 85040 -24.6765 -31.731 -3.49192 -38.1176 -15.0291 -60.3207 12.6536 16.3055 7.91693 TIMING: 85040 CPU: 257.946, 0.00429018/step Wall: 257.946, 0.00429018/step, 0.494514 hours remaining, 205.703125 MB of memory in use. ENERGY: 85040 698.3162 1981.5131 2010.3272 107.0002 -205854.2204 17482.7780 116.4097 0.0000 34361.3103 -149096.5656 300.0859 -183457.8759 -148994.9998 298.7868 -121.4724 -90.0609 557279.8650 -10.3370 -10.5962 PRESSURE: 85080 72.0816 -126.343 113.935 -83.0284 24.0881 -172.334 62.995 -93.8966 206.456 GPRESSURE: 85080 108.667 -99.7635 217.521 -96.4536 45.7728 -119.687 -18.1066 -29.8645 242.301 PRESSAVG: 85080 30.5877 -130.177 -30.7767 -101.88 -75.0089 -106.55 -48.0406 -10.31 90.7088 GPRESSAVG: 85080 23.7735 -133.204 -26.779 -86.3787 -72.9662 -116.484 -51.8901 -8.48293 95.062 TIMING: 85080 CPU: 258.062, 0.00289953/step Wall: 258.062, 0.00289953/step, 0.334187 hours remaining, 205.703125 MB of memory in use. ENERGY: 85080 747.3727 2073.0755 1989.3074 112.6653 -206244.8899 17938.3668 111.1987 0.0000 34216.0710 -149056.8324 298.8175 -183272.9034 -148958.8583 299.3334 100.8754 132.2468 556293.0870 15.4292 15.2898 PRESSURE: 85120 55.4701 10.8073 158.405 73.451 -223.082 -148.532 -49.563 -181.216 262.471 GPRESSURE: 85120 68.6664 -43.6676 145.526 148.741 -155.175 -106.92 10.2565 -182.477 297.327 PRESSAVG: 85120 -30.3965 -31.0234 129.321 17.1146 -128.724 -52.8103 22.3725 -17.8755 152.659 GPRESSAVG: 85120 -21.976 -23.4247 129.63 13.2056 -129.618 -49.145 25.9033 -20.9317 146.521 TIMING: 85120 CPU: 258.178, 0.00289067/step Wall: 258.178, 0.00289067/step, 0.333134 hours remaining, 205.703125 MB of memory in use. ENERGY: 85120 735.8686 2056.3417 1985.5694 125.5049 -206178.0682 17804.0609 110.9673 0.0000 34244.7023 -149115.0529 299.0675 -183359.7553 -149017.1956 298.8328 31.6196 70.2730 556616.2235 -2.1538 -1.6911 PRESSURE: 85160 -254.559 92.2934 182.303 123.771 -11.5395 47.249 -69.1675 -120.903 97.6076 GPRESSURE: 85160 -227.208 62.5103 272.092 70.1859 13.837 76.6844 -77.8549 -150.421 146.716 PRESSAVG: 85160 -74.054 -27.1941 168.874 37.1633 -44.8743 -32.2544 -81.3782 -150.608 85.1758 GPRESSAVG: 85160 -78.9183 -32.8148 173.817 33.8064 -43.4794 -36.2839 -86.7122 -146.137 88.5664 TIMING: 85160 CPU: 258.293, 0.00286596/step Wall: 258.293, 0.00286596/step, 0.330255 hours remaining, 205.703125 MB of memory in use. ENERGY: 85160 690.0038 2024.2935 1983.4395 115.0130 -205803.8697 17590.2117 112.4203 0.0000 34128.9744 -149159.5135 298.0568 -183288.4879 -149062.1117 298.4549 -56.1637 -22.2182 557001.1852 -11.2508 -11.2771 PRESSURE: 85200 -281.041 -38.2308 149.052 -37.2773 -175.422 144.142 -9.79182 -69.0936 178.704 GPRESSURE: 85200 -211.17 -77.6768 147.272 -46.3041 -182.745 150.216 -0.818524 -27.442 222.49 PRESSAVG: 85200 -101.058 -9.67151 163.657 -3.13688 -24.8347 143.744 -51.9989 -61.5265 108.237 GPRESSAVG: 85200 -95.0772 -7.51877 157.136 -1.56766 -27.6727 139.208 -47.9087 -60.3407 104.986 TIMING: 85200 CPU: 258.408, 0.00287089/step Wall: 258.408, 0.00287089/step, 0.330791 hours remaining, 205.703125 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: 85200 747.9691 2027.4826 2001.4350 109.1446 -206055.2561 17659.9686 114.1100 0.0000 34325.9005 -149069.2457 299.7766 -183395.1462 -148970.3147 298.4830 -92.5862 -57.1416 556420.6548 -5.8851 -5.9212 PRESSURE: 85240 -14.3427 32.7378 184.124 -16.9349 162.136 70.4104 124.376 -96.3341 147.949 GPRESSURE: 85240 11.9425 7.58164 153.914 -76.54 211.264 63.8027 179.12 -130.955 165.518 PRESSAVG: 85240 -102.346 6.76545 144.548 -21.3331 -10.1186 150.725 43.3488 -36.2292 194.655 GPRESSAVG: 85240 -103.447 1.46298 139.983 -11.2763 -7.39635 159.463 42.5338 -39.6501 191.776 TIMING: 85240 CPU: 258.523, 0.0028862/step Wall: 258.523, 0.0028862/step, 0.332522 hours remaining, 205.703125 MB of memory in use. ENERGY: 85240 739.6016 2086.3576 2017.8434 117.6653 -206012.4393 17798.8620 115.7402 0.0000 34111.8129 -149024.5563 297.9069 -183136.3692 -148930.0332 298.9378 98.5808 129.5749 555724.0892 27.3967 26.9776 PRESSURE: 85280 43.3104 262.728 -118.526 178.191 249.364 140.971 -81.0292 20.2074 118.86 GPRESSURE: 85280 90.4869 246.825 -77.8603 141.684 315.105 197.82 -143.456 24.0037 120.478 PRESSAVG: 85280 -57.0421 141.409 -14.5221 68.3974 112.424 25.253 -19.0396 -113.939 -82.3432 GPRESSAVG: 85280 -53.8707 144.454 -9.19623 69.4248 114.021 27.0688 -20.1741 -123.502 -85.5371 TIMING: 85280 CPU: 258.64, 0.00291426/step Wall: 258.64, 0.00291426/step, 0.335723 hours remaining, 205.703125 MB of memory in use. ENERGY: 85280 727.2480 2079.9225 1991.5766 116.9542 -206241.7711 17866.6338 120.9352 0.0000 34352.0803 -148986.4205 300.0053 -183338.5008 -148904.2618 299.0461 137.1782 175.3566 555175.3320 -8.9872 -8.4624 PRESSURE: 85320 195.995 -13.0409 55.76 -76.2871 220.216 6.08816 179.098 -117.762 -100.948 GPRESSURE: 85320 246.165 -5.49838 48.8273 -40.9623 229.753 96.0754 142.062 -106.475 -78.3887 PRESSAVG: 85320 -43.6919 64.8866 -140.313 -9.10082 236.141 53.6986 -53.12 -60.3009 -95.1775 GPRESSAVG: 85320 -49.1059 60.3017 -140.914 -18.2316 237.374 48.6255 -56.6858 -51.0507 -90.6027 TIMING: 85320 CPU: 258.756, 0.00292129/step Wall: 258.756, 0.00292129/step, 0.336501 hours remaining, 205.703125 MB of memory in use. ENERGY: 85320 708.4989 2061.7845 1997.3201 99.8133 -206329.5584 18016.5655 113.7194 0.0000 34356.4791 -148975.3776 300.0437 -183331.8567 -148873.8877 300.5069 105.0874 132.5097 555190.9202 32.4238 32.5550 PRESSURE: 85360 -136.647 7.19134 -163.854 -46.3573 -92.3091 114.303 25.4923 24.7201 162.756 GPRESSURE: 85360 -82.1189 -5.79946 -99.6954 38.591 -22.7095 65.5151 -44.288 89.9163 154.447 PRESSAVG: 85360 -13.4189 38.4948 -150.866 -8.37769 9.08794 78.3012 16.7525 -39.4294 -46.3601 GPRESSAVG: 85360 -13.2034 46.2714 -140.963 -18.9925 9.99107 80.0294 24.2356 -37.3381 -46.6248 TIMING: 85360 CPU: 258.875, 0.00295889/step Wall: 258.875, 0.00295889/step, 0.340799 hours remaining, 205.703125 MB of memory in use. ENERGY: 85360 759.7810 2050.0977 1992.2787 117.6899 -206475.4955 17946.4563 104.7849 0.0000 34491.0553 -149013.3515 301.2190 -183504.4068 -148915.7015 299.9185 -22.0667 16.5394 554670.9963 -16.8970 -16.6124 PRESSURE: 85400 43.4694 121.468 -192.812 22.4861 238.047 -144.195 -60.2929 -217.483 -38.7663 GPRESSURE: 85400 157.27 132.409 -188.529 97.675 198.963 -165.015 -49.447 -237.276 -22.8547 PRESSAVG: 85400 -60.0163 23.5931 -166.874 -51.2069 -49.4148 43.0478 -7.73934 -45.027 -5.71293 GPRESSAVG: 85400 -54.5519 28.0181 -173.904 -44.4437 -51.9666 48.0146 -14.7929 -57.3079 -9.15233 TIMING: 85400 CPU: 258.992, 0.00293371/step Wall: 258.992, 0.00293371/step, 0.337865 hours remaining, 205.703125 MB of memory in use. ENERGY: 85400 712.9364 2030.7235 1983.6956 116.5052 -205817.7051 17709.8533 113.9196 0.0000 34189.2997 -148960.7717 298.5837 -183150.0714 -148865.6044 298.7005 80.9167 111.1261 555830.0809 -38.3813 -38.5569 PRESSURE: 85440 57.9198 174.22 -198.89 35.3393 -48.08 -117.276 -127.19 -64.0208 240.657 GPRESSURE: 85440 141.642 95.7689 -116.607 7.10283 -59.1122 -152.772 -223.599 -8.38397 267.343 PRESSAVG: 85440 -36.1435 193.866 -139.308 69.0799 37.6349 -28.6151 -27.6669 -34.2002 -42.2766 GPRESSAVG: 85440 -40.7378 183.454 -141.751 76.2559 37.6246 -37.0213 -22.3614 -35.3383 -37.8781 TIMING: 85440 CPU: 259.108, 0.00290359/step Wall: 259.108, 0.00290359/step, 0.334365 hours remaining, 205.703125 MB of memory in use. ENERGY: 85440 749.4760 2078.6455 1991.2511 109.7495 -206051.6147 17882.4237 113.0120 0.0000 34214.6361 -148912.4208 298.8049 -183127.0569 -148821.1906 299.4105 83.4990 116.6245 555401.8097 -13.5951 -13.6638 PRESSURE: 85480 -45.6604 -90.6309 -125.375 -144.027 -254.904 20.7684 -183.246 149.542 -112.695 GPRESSURE: 85480 3.13096 -127.688 -150.488 -90.1384 -197.759 31.7517 -163.008 177.647 -143.733 PRESSAVG: 85480 11.6278 75.0617 -169.562 -28.1585 -71.4959 22.3232 -169.878 123.084 -3.2382 GPRESSAVG: 85480 11.2025 72.2297 -179.245 -25.7979 -70.178 24.718 -174.096 120.64 -3.85879 TIMING: 85480 CPU: 259.225, 0.00290909/step Wall: 259.225, 0.00290909/step, 0.334965 hours remaining, 205.703125 MB of memory in use. ENERGY: 85480 725.4568 2055.5691 2009.0898 122.0523 -205828.9503 17621.9492 114.1707 0.0000 34225.9641 -148954.6983 298.9039 -183180.6624 -148864.3541 298.9074 -137.7528 -112.7873 556141.4136 -21.0355 -20.9448 PRESSURE: 85520 -18.3213 -112.377 191.145 -45.9149 9.05871 66.4553 65.6971 199.587 -351.26 GPRESSURE: 85520 19.7682 -35.3852 201.703 -66.5945 32.3564 29.6135 -4.95361 254.701 -318.271 PRESSAVG: 85520 125.094 -58.3112 41.7923 -42.1642 88.1164 -50.3171 -38.8808 87.2354 -147.18 GPRESSAVG: 85520 121.517 -57.5733 51.6163 -45.3488 87.7092 -51.6035 -38.2525 95.1948 -143.807 TIMING: 85520 CPU: 259.341, 0.0029041/step Wall: 259.341, 0.0029041/step, 0.334358 hours remaining, 205.703125 MB of memory in use. ENERGY: 85520 751.9005 2020.6986 1992.2558 111.8830 -205763.9659 17560.5010 110.9757 0.0000 34213.6843 -149002.0671 298.7966 -183215.7514 -148911.1388 299.2960 -120.1742 -88.7154 556507.2340 22.0101 21.8062 PRESSURE: 85560 -97.1423 52.9754 247.502 105.188 205.563 -302.252 163.606 -192.491 -274.753 GPRESSURE: 85560 -31.2749 75.6647 262.033 113.894 191.2 -294.891 55.0154 -172.465 -253.172 PRESSAVG: 85560 77.0254 -5.419 135.364 59.1725 104.398 0.760017 7.96212 123.506 -246.004 GPRESSAVG: 85560 78.4218 -9.68532 131.682 57.3448 100.498 6.80059 1.18936 125.097 -244.079 TIMING: 85560 CPU: 259.458, 0.00294258/step Wall: 259.458, 0.00294258/step, 0.338757 hours remaining, 205.703125 MB of memory in use. ENERGY: 85560 754.1615 2114.8889 1965.7381 127.0438 -206204.8922 17658.1722 110.7723 0.0000 34445.4967 -149028.6189 300.8211 -183474.1155 -148935.4307 300.2334 -55.4442 -31.0826 555718.6728 -21.5270 -21.7199 PRESSURE: 85600 -158.985 16.7767 5.93528 11.9216 130.254 -160.862 9.754 -73.7847 89.1635 GPRESSURE: 85600 -107.098 -48.0195 -21.9858 104.075 125.942 -85.1061 7.53529 -144.78 141.709 PRESSAVG: 85600 -64.969 60.6399 118.865 86.4062 148.311 -229.909 79.0055 -123.781 -19.742 GPRESSAVG: 85600 -57.0884 63.762 130.918 90.5362 147.236 -226.329 89.0372 -132.71 -26.4961 TIMING: 85600 CPU: 259.576, 0.00293867/step Wall: 259.576, 0.00293867/step, 0.338274 hours remaining, 205.703125 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: 85600 749.9223 2049.9369 1975.2346 126.4874 -206287.7875 17942.1140 115.8108 0.0000 34287.0311 -149041.2505 299.4372 -183328.2815 -148942.2158 299.7501 20.1441 53.5179 555453.5269 21.2001 21.2173 PRESSURE: 85640 203.277 87.8604 19.2832 75.7869 73.2995 14.7955 62.5903 -42.9639 -53.5308 GPRESSURE: 85640 229.601 126.759 -67.1354 148.908 90.0184 22.6946 171.01 -83.2208 -3.86023 PRESSAVG: 85640 25.8259 31.2602 32.4186 14.8221 -72.6462 -189.431 57.3144 -176.868 103.668 GPRESSAVG: 85640 21.0769 32.6581 27.3117 15.5859 -65.5488 -203.591 60.4485 -168.19 100.474 TIMING: 85640 CPU: 259.692, 0.0029009/step Wall: 259.692, 0.0029009/step, 0.333893 hours remaining, 205.703125 MB of memory in use. ENERGY: 85640 722.4531 2116.6604 1975.8207 119.8213 -206259.9727 17994.9398 107.1097 0.0000 34232.9867 -148990.1811 298.9652 -183223.1677 -148895.4530 299.4398 74.3484 105.2531 556279.9858 18.9493 18.6674 PRESSURE: 85680 184.515 53.047 -164.082 30.0551 118.568 118.122 -36.9841 33.0112 341.333 GPRESSURE: 85680 217.268 40.7316 -211.096 54.4806 184.519 -32.0977 -112.265 133.309 348.014 PRESSAVG: 85680 15.9527 132.723 -74.7195 116.061 114.363 92.3251 10.3974 -5.9972 -109.351 GPRESSAVG: 85680 8.66964 141.647 -77.3654 108.276 114.134 95.558 2.80799 -6.60405 -101.934 TIMING: 85680 CPU: 259.81, 0.0029499/step Wall: 259.81, 0.0029499/step, 0.339501 hours remaining, 205.703125 MB of memory in use. ENERGY: 85680 699.9873 2078.6505 1999.4114 118.7871 -206133.1744 18049.6618 106.4299 0.0000 34055.5024 -149024.7441 297.4152 -183080.2465 -148933.7741 298.5415 214.8055 249.9339 556239.8710 6.9883 6.9566 PRESSURE: 85720 -68.8309 171.02 -203.315 188.921 -173.241 187.489 -28.3208 118.601 -135.45 GPRESSURE: 85720 -64.9806 164.443 -224.693 236.99 -98.7729 187.993 -27.5216 161.931 -114.888 PRESSAVG: 85720 -21.8747 97.0335 -183.988 85.2306 -102.204 88.7431 -30.3853 16.8403 20.4261 GPRESSAVG: 85720 -19.7551 92.5228 -182.836 86.7093 -106.417 97.2147 -24.4229 15.8114 20.9742 TIMING: 85720 CPU: 259.927, 0.00292124/step Wall: 259.927, 0.00292124/step, 0.336169 hours remaining, 205.703125 MB of memory in use. ENERGY: 85720 749.3621 2099.2282 1997.2350 116.8061 -206122.6626 17748.8959 106.5566 0.0000 34306.1766 -148998.4020 299.6044 -183304.5787 -148908.7504 299.2517 -125.8405 -92.8805 557356.8865 -34.5509 -35.0659 PRESSURE: 85760 -21.2693 -88.8694 -64.9492 -37.7679 -152.134 -128.45 43.7632 -135.684 -106.63 GPRESSURE: 85760 0.0484864 -168.483 -64.8621 44.2243 -113.193 -117.313 91.8852 -98.5644 -72.9301 PRESSAVG: 85760 30.3662 -14.2256 -179.898 25.7641 -92.8151 79.2892 -18.5607 37.8946 -72.0121 GPRESSAVG: 85760 31.0127 -20.7255 -183.978 29.496 -92.2136 72.7824 -20.584 43.4903 -71.8203 TIMING: 85760 CPU: 260.043, 0.00291281/step Wall: 260.043, 0.00291281/step, 0.335167 hours remaining, 205.703125 MB of memory in use. ENERGY: 85760 728.1039 2083.5484 2001.7831 111.9913 -205836.5880 17517.5020 110.3813 0.0000 34240.2601 -149043.0179 299.0287 -183283.2780 -148950.8333 299.7001 -93.3446 -62.0249 556902.2787 -44.8204 -44.3404 PRESSURE: 85800 93.8976 -76.341 -50.5271 -62.5631 -24.0386 166.136 -39.4186 179.66 24.7131 GPRESSURE: 85800 127.591 -166.644 -97.2623 -31.8713 4.52316 130.007 15.5069 244.034 70.4051 PRESSAVG: 85800 15.823 -58.9772 -161.454 -11.131 -120.509 -49.0416 -117.606 -41.6231 89.9932 GPRESSAVG: 85800 22.0905 -62.7109 -158.475 -7.95366 -119.908 -44.8594 -121.231 -46.9147 84.3908 TIMING: 85800 CPU: 260.161, 0.00294075/step Wall: 260.161, 0.00294075/step, 0.33835 hours remaining, 205.703125 MB of memory in use. ENERGY: 85800 728.8672 2085.0992 2000.7953 119.5138 -206318.5028 17926.8421 114.1021 0.0000 34274.3953 -149068.8877 299.3268 -183343.2830 -148963.7723 298.8951 31.5240 67.5065 555810.0669 -4.8977 -4.4756 PRESSURE: 85840 114.684 108.331 40.7591 93.7251 318.414 -37.0925 5.71789 7.42758 -49.0148 GPRESSURE: 85840 151.833 82.8406 96.9693 99.9445 374.033 -49.7408 10.8194 -32.1564 -39.5954 PRESSAVG: 85840 176.3 -8.11539 102.161 -23.2421 -8.60042 30.7674 91.1104 52.5782 -71.3962 GPRESSAVG: 85840 173.624 -11.1171 100.669 -20.8407 -6.6945 30.7747 83.7697 55.9884 -71.7552 TIMING: 85840 CPU: 260.276, 0.00287853/step Wall: 260.276, 0.00287853/step, 0.331159 hours remaining, 205.703125 MB of memory in use. ENERGY: 85840 732.5650 2039.0354 2000.9338 95.9740 -206321.4804 18026.0178 119.1681 0.0000 34349.7991 -148957.9873 299.9853 -183307.7864 -148866.7235 299.9547 128.0276 162.0901 555429.3523 32.1011 31.7249 PRESSURE: 85880 249.138 -40.1 317.689 -34.5533 112.582 -244.33 236.13 -187.356 -63.9409 GPRESSURE: 85880 297.879 8.03619 242.904 4.33317 135.441 -246.615 252.484 -188.484 -32.9771 PRESSAVG: 85880 -15.6515 30.8305 108.92 26.3494 63.5134 -43.2073 57.8931 -3.47228 -107.018 GPRESSAVG: 85880 -20.1356 42.2548 103.749 16.0065 63.6205 -55.7848 70.1175 1.50111 -102.836 TIMING: 85880 CPU: 260.393, 0.00290904/step Wall: 260.393, 0.00290904/step, 0.334636 hours remaining, 205.703125 MB of memory in use. ENERGY: 85880 692.2891 2101.9897 2007.6825 122.7782 -206360.7121 18081.3580 122.5591 0.0000 34394.8706 -148837.1850 300.3790 -183232.0556 -148740.4187 299.7680 99.2597 133.4475 555855.5619 -19.7188 -19.7837 PRESSURE: 85920 -96.1662 -195.961 269.904 -107.131 40.9924 -50.5758 174.629 9.7213 -79.9924 GPRESSURE: 85920 -29.848 -174.545 281.297 -144.978 68.4015 -57.7413 207.528 118.93 -89.5743 PRESSAVG: 85920 2.59185 -230.773 213.92 -175.409 7.05071 -118.546 107.564 -62.1589 -121.342 GPRESSAVG: 85920 8.82253 -234.725 220.14 -166.487 -1.31337 -106.907 102.545 -68.019 -120.136 TIMING: 85920 CPU: 260.509, 0.00291875/step Wall: 260.509, 0.00291875/step, 0.335721 hours remaining, 205.703125 MB of memory in use. ENERGY: 85920 746.7259 2059.8142 2002.6107 111.5151 -206173.8529 17837.9005 122.4545 0.0000 34442.2994 -148850.5326 300.7932 -183292.8320 -148753.9699 300.2353 -45.0554 -17.0069 556366.9551 -37.2332 -37.5422 PRESSURE: 85960 -123.819 -16.4897 119.995 67.5232 448.717 -147.799 74.198 -11.0186 50.9404 GPRESSURE: 85960 -46.5033 17.8436 150.458 -27.3729 442.273 -89.5193 47.9326 -57.7337 93.5718 PRESSAVG: 85960 -93.7247 24.1516 83.6342 104.604 159.227 -106.964 15.8695 -21.0573 -57.1301 GPRESSAVG: 85960 -95.0419 27.2158 85.0603 94.0712 166.388 -105.889 13.5449 -23.3308 -62.0601 TIMING: 85960 CPU: 260.625, 0.00290111/step Wall: 260.625, 0.00290111/step, 0.33366 hours remaining, 205.703125 MB of memory in use. ENERGY: 85960 728.7370 2019.8144 2022.8983 98.0670 -206055.4910 17897.4832 109.1092 0.0000 34390.4622 -148788.9199 300.3405 -183179.3821 -148694.3406 299.9919 125.2797 163.1138 556317.8553 2.7907 3.0954 WRITING COORDINATES TO DCD FILE Equilibration.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: 86000 102.529 -18.1901 -49.6166 47.0117 -109.981 -204.85 -20.2308 -53.3657 -75.0991 GPRESSURE: 86000 110.783 -44.0925 -39.2014 61.2756 -112.667 -189.16 -70.0559 60.5461 9.47994 PRESSAVG: 86000 -11.3682 -50.3506 62.2681 28.1976 118.179 -119.228 32.9521 30.937 -34.628 GPRESSAVG: 86000 -8.6156 -52.386 59.8456 32.0988 116.493 -124.301 41.5374 39.7395 -35.2503 TIMING: 86000 CPU: 260.918, 0.0073066/step Wall: 260.918, 0.0073066/step, 0.840259 hours remaining, 205.703125 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: 86000 720.9026 2114.5266 1992.8160 104.5426 -205771.6911 17697.6164 107.6789 0.0000 34270.4429 -148763.1652 299.2923 -183033.6081 -148662.4810 299.6699 -27.5169 2.5321 557405.8748 24.0610 24.2091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 PRESSURE: 86040 -200.986 149.07 13.4063 130.365 -16.74 -193.674 12.4713 -130.014 321.219 GPRESSURE: 86040 -156.585 96.2488 17.9499 210.465 -7.55663 -129.833 -1.90351 -185.301 374.266 PRESSAVG: 86040 -43.6377 28.9198 11.4197 60.1665 -105.204 -83.8644 42.5694 42.9608 150.09 GPRESSAVG: 86040 -45.8514 39.4501 17.1802 53.7982 -100.804 -81.0019 39.6804 45.3101 147.607 TIMING: 86040 CPU: 261.068, 0.00375257/step Wall: 261.068, 0.00375257/step, 0.431503 hours remaining, 205.703125 MB of memory in use. ENERGY: 86040 713.4450 2050.6040 1990.7621 116.5195 -205947.2157 17726.8956 101.3967 0.0000 34429.1054 -148818.4873 300.6779 -183247.5927 -148722.7131 299.4318 34.4977 70.0415 557437.8865 0.4160 0.3169 PRESSURE: 86080 -218.685 99.9826 40.5277 56.9646 -137.118 -177.82 42.9914 -200.454 -190.112 GPRESSURE: 86080 -204.091 92.8556 58.9353 49.8533 -108.523 -211.035 70.6065 -132.57 -127.778 PRESSAVG: 86080 -164.408 133.694 43.9209 83.5438 9.84194 -84.6412 46.5986 -71.7819 146.388 GPRESSAVG: 86080 -165.147 139.019 38.2078 85.1769 2.47428 -93.7476 47.4525 -89.1856 155.029 TIMING: 86080 CPU: 261.184, 0.00289951/step Wall: 261.184, 0.00289952/step, 0.33338 hours remaining, 205.703125 MB of memory in use. ENERGY: 86080 709.6374 2069.2235 2001.8038 130.6164 -205427.5620 17495.2724 123.1431 0.0000 34052.9469 -148844.9184 297.3929 -182897.8654 -148754.9083 299.3217 -181.9718 -146.7975 558598.2052 -2.7261 -2.5478 PRESSURE: 86120 -121.482 -107.964 -77.5999 -116.563 -298.712 220.816 -132.101 162.595 -243.83 GPRESSURE: 86120 -53.7473 -85.599 -74.5233 -18.3798 -269.23 187.739 -159.946 228.449 -243.095 PRESSAVG: 86120 90.4533 -31.8034 15.9504 -43.9572 -4.30356 57.8216 -1.72037 11.8265 -96.7083 GPRESSAVG: 86120 86.6667 -47.3523 12.9999 -41.8051 1.5248 69.4994 -3.52284 20.3474 -99.6035 TIMING: 86120 CPU: 261.301, 0.00292456/step Wall: 261.301, 0.00292456/step, 0.336227 hours remaining, 205.703125 MB of memory in use. ENERGY: 86120 756.5111 2075.7640 1968.3516 108.9605 -205532.4860 17504.3268 117.2623 0.0000 34166.9547 -148834.3549 298.3885 -183001.3096 -148741.4735 298.8951 -221.3411 -188.6905 558736.6210 -3.5195 -3.8040 PRESSURE: 86160 -66.2995 3.70142 206.345 3.66578 -85.9213 103.669 56.498 16.1137 -308.422 GPRESSURE: 86160 -14.2217 24.7048 249.918 86.4877 -111.427 163.517 0.939119 50.3112 -252.896 PRESSAVG: 86160 88.4652 16.8692 172.73 9.39004 -134.655 131.386 63.4396 55.7246 -30.718 GPRESSAVG: 86160 87.0144 16.9213 169.994 17.8542 -134.317 128.871 65.1386 52.3934 -27.89 TIMING: 86160 CPU: 261.416, 0.00288648/step Wall: 261.416, 0.00288648/step, 0.331817 hours remaining, 205.703125 MB of memory in use. ENERGY: 86160 734.6367 2108.0901 1971.8410 106.6297 -205850.1141 17504.1275 111.1723 0.0000 34412.8441 -148900.7727 300.5359 -183313.6168 -148794.8763 300.2134 -153.5477 -126.1816 557172.6030 -25.6360 -25.0641 PRESSURE: 86200 93.5484 47.1548 128.377 3.26306 -46.9869 55.4751 85.0765 83.2735 -2.03996 GPRESSURE: 86200 112.12 102.489 105.177 -33.578 -0.0559929 75.1366 47.6124 96.9876 14.5118 PRESSAVG: 86200 62.3199 49.1309 85.9648 32.3335 9.13147 159.355 -15.4894 108.09 21.8252 GPRESSAVG: 86200 65.6422 55.1393 85.8679 32.1266 6.68728 168.596 -13.4449 104.201 20.6195 TIMING: 86200 CPU: 261.532, 0.0028964/step Wall: 261.532, 0.0028964/step, 0.332925 hours remaining, 205.703125 MB of memory in use. ENERGY: 86200 725.6734 2109.5231 2011.9728 117.3406 -206085.3415 17872.4346 107.5793 0.0000 34191.9597 -148948.8580 298.6069 -183140.8177 -148856.2578 300.3516 14.8405 42.1920 557102.4344 31.0922 30.9830 PRESSURE: 86240 -103.624 3.61206 -33.8588 4.46722 68.1676 -49.5145 -24.0554 38.1287 -115.991 GPRESSURE: 86240 -55.8209 57.1923 21.4854 -78.9404 152.426 -14.635 -83.4593 52.3165 -149.011 PRESSAVG: 86240 71.4811 -12.4205 46.2671 -44.7437 97.526 -2.06468 48.3682 70.6083 -220.802 GPRESSAVG: 86240 75.8525 -9.38863 58.6598 -57.4874 96.0196 -6.05201 35.5276 66.3416 -223.815 TIMING: 86240 CPU: 261.647, 0.00288149/step Wall: 261.647, 0.00288149/step, 0.331179 hours remaining, 205.703125 MB of memory in use. ENERGY: 86240 722.1219 1974.5562 1998.6788 112.4916 -206098.6525 17921.6825 112.8093 0.0000 34280.1516 -148976.1606 299.3771 -183256.3122 -148878.7797 298.8837 -50.4825 -17.4688 557369.7741 -17.2649 -17.3142 PRESSURE: 86280 417.273 -40.5553 -90.7714 -72.937 349.678 -22.6734 -76.8764 -9.44025 40.7631 GPRESSURE: 86280 436.588 -12.452 -11.539 -87.4272 384.694 -22.3266 -136.26 -6.63056 70.6723 PRESSAVG: 86280 79.0866 58.0413 -164.413 50.2092 173.448 -46.1603 -148.361 4.62296 -92.7566 GPRESSAVG: 86280 70.7062 42.6225 -167.001 54.0137 178.358 -46.677 -147.46 10.6782 -90.4366 TIMING: 86280 CPU: 261.764, 0.00291478/step Wall: 261.764, 0.00291478/step, 0.334973 hours remaining, 205.703125 MB of memory in use. ENERGY: 86280 725.4965 2015.4846 1981.1420 114.3052 -206367.4254 18174.7216 115.2011 0.0000 34284.0054 -148957.0690 299.4107 -183241.0744 -148858.8840 298.5592 269.2381 297.3182 556294.0129 53.2592 52.8758 PRESSURE: 86320 -220.901 51.8654 -192.779 71.3876 -304.051 68.1802 -227.307 139.765 -123.65 GPRESSURE: 86320 -127.526 36.2388 -168.134 29.4036 -276.98 34.9566 -237.238 202.049 -128.305 PRESSAVG: 86320 18.37 -23.947 -58.8091 -30.6301 -12.4518 93.9685 -70.3159 146.971 -28.1451 GPRESSAVG: 86320 17.314 -18.1365 -59.4539 -28.4524 -7.77748 89.9159 -65.3164 145.783 -31.7191 TIMING: 86320 CPU: 261.881, 0.00291879/step Wall: 261.881, 0.00291879/step, 0.335401 hours remaining, 205.703125 MB of memory in use. ENERGY: 86320 764.1230 2024.0194 2015.2457 115.7297 -205916.8470 17600.3965 118.3713 0.0000 34338.1182 -148940.8430 299.8833 -183278.9613 -148846.7798 299.7686 -216.2008 -177.6037 557106.9627 -7.4090 -7.3942 PRESSURE: 86360 0.0762845 -74.7213 -60.6852 -44.0954 -1.40951 -124.379 -75.4777 -76.7642 -98.1615 GPRESSURE: 86360 33.6517 -26.1045 -87.5703 3.14392 13.8692 -175.112 -60.0128 3.75621 -36.0272 PRESSAVG: 86360 -108.479 -46.3273 -132.833 -18.981 0.942563 -32.6531 -147.604 14.6955 -82.8748 GPRESSAVG: 86360 -111.895 -39.02 -134.513 -23.5484 -5.97173 -33.6811 -151.744 20.1101 -72.8271 TIMING: 86360 CPU: 261.997, 0.00290709/step Wall: 261.997, 0.00290709/step, 0.334025 hours remaining, 205.703125 MB of memory in use. ENERGY: 86360 716.1598 2012.6219 2007.5324 103.2455 -206107.4706 17775.2939 108.2219 0.0000 34476.1055 -148908.2897 301.0884 -183384.3952 -148809.4376 299.4402 -33.1649 3.8312 556654.9737 -63.4705 -63.5645 PRESSURE: 86400 128.341 70.6721 19.0482 121.568 -30.6698 -4.40393 -42.8064 112.797 31.5156 GPRESSURE: 86400 160.616 7.04051 -23.4582 144.07 -20.4743 -21.8669 -20.1738 138.452 86.2707 PRESSAVG: 86400 13.9822 -47.2901 65.9626 -11.4757 -43.0336 -82.8742 32.2274 -8.35488 -20.5722 GPRESSAVG: 86400 21.1976 -51.2214 67.1255 -12.5032 -44.5458 -77.8233 36.2457 -7.9597 -25.5313 TIMING: 86400 CPU: 262.113, 0.00290043/step Wall: 262.113, 0.00290043/step, 0.333227 hours remaining, 205.703125 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: 86400 731.1479 2077.1576 1971.3368 102.9553 -205886.9142 17720.6737 114.5118 0.0000 34326.4240 -148842.7072 299.7812 -183169.1312 -148747.4108 300.2204 43.0623 75.4708 557846.5086 -16.5412 -16.2932 PRESSURE: 86440 10.9609 126.661 48.3318 146.84 145.73 -93.66 15.2177 15.8775 -10.4156 GPRESSURE: 86440 16.8234 164.276 121.882 151.431 190.607 -89.078 84.8526 42.3082 32.5474 PRESSAVG: 86440 -6.81819 115.526 94.5514 157.731 -8.63116 -127.375 23.5746 -1.07613 12.544 GPRESSAVG: 86440 -3.51971 125.831 96.3796 163.881 -9.18999 -126.844 23.401 -6.80814 10.3171 TIMING: 86440 CPU: 262.229, 0.00290194/step Wall: 262.229, 0.00290194/step, 0.333368 hours remaining, 205.703125 MB of memory in use. ENERGY: 86440 733.9354 2042.1376 1983.0161 113.9694 -205931.5343 17906.7809 123.4919 0.0000 34180.9499 -148847.2531 298.5107 -183028.2030 -148758.0313 298.8998 48.7586 79.9927 557993.0957 -0.9685 -0.7975 PRESSURE: 86480 50.9044 229.168 7.09979 201.647 -48.7098 114.286 3.52117 118.555 161.206 GPRESSURE: 86480 82.3224 207.11 -4.4715 231.656 16.809 119.932 59.5246 174.329 163.801 PRESSAVG: 86480 13.4612 70.0986 -17.8761 54.2264 38.2247 59.0349 -13.0479 100.423 27.5128 GPRESSAVG: 86480 7.53506 69.9413 -15.1565 53.1476 47.0679 53.6886 -11.0725 108.924 23.8093 TIMING: 86480 CPU: 262.343, 0.00286356/step Wall: 262.343, 0.00286356/step, 0.328927 hours remaining, 205.703125 MB of memory in use. ENERGY: 86480 700.9596 2020.6539 2001.2807 122.2373 -205837.5925 17890.9360 121.9395 0.0000 34177.7179 -148801.8677 298.4825 -182979.5856 -148711.3290 299.0788 54.4670 87.6440 558288.7717 26.3996 26.1374 PRESSURE: 86520 -158.625 50.6568 166.764 3.56279 86.759 -7.5584 207.176 -119.924 -139.517 GPRESSURE: 86520 -175.374 -3.07253 208.89 -28.8695 161.184 32.7211 235.282 -100.352 -92.8006 PRESSAVG: 86520 -18.8044 107.56 37.8998 74.624 -22.1095 79.0812 40.785 30.4957 -86.1305 GPRESSAVG: 86520 -18.4119 93.254 23.2161 73.2066 -26.5789 80.6505 44.9299 19.4146 -82.1042 TIMING: 86520 CPU: 262.459, 0.00289849/step Wall: 262.459, 0.00289849/step, 0.332908 hours remaining, 205.703125 MB of memory in use. ENERGY: 86520 768.0264 2070.4966 1978.0168 121.4866 -205978.7877 17685.8715 115.0499 0.0000 34491.8060 -148748.0340 301.2255 -183239.8399 -148663.5957 300.1999 -70.4610 -35.6637 558126.5448 -42.3481 -42.3650 PRESSURE: 86560 -56.5723 62.9768 -269.142 10.4208 186.04 -45.0265 -147.236 -196.88 -105.367 GPRESSURE: 86560 14.9 52.1312 -271.128 91.8649 198.122 -9.8922 -51.7132 -148.167 -93.4616 PRESSAVG: 86560 -50.5434 113.133 -33.8256 65.3524 137.696 26.2645 46.1327 -115.694 51.192 GPRESSAVG: 86560 -43.0727 112.204 -24.1871 77.0133 133.28 18.8239 36.1713 -108.031 46.9644 TIMING: 86560 CPU: 262.577, 0.00292936/step Wall: 262.577, 0.00292936/step, 0.33642 hours remaining, 205.703125 MB of memory in use. ENERGY: 86560 707.2302 2085.6862 2001.4291 108.6992 -205936.6227 17631.3747 116.2452 0.0000 34463.2785 -148822.6796 300.9764 -183285.9581 -148722.7277 300.3983 8.0334 39.8534 557534.1077 46.1149 45.7239 PRESSURE: 86600 -284.511 -16.4539 -141.725 -79.1326 40.5976 -19.5159 -20.6529 -101.968 -140.891 GPRESSURE: 86600 -250.475 10.7281 -111.761 14.7304 5.98844 -44.9956 -25.8486 -110.62 -33.4508 PRESSAVG: 86600 -105.333 124.064 -195.847 65.0509 50.3604 -39.8828 -59.2077 -149.109 25.5928 GPRESSAVG: 86600 -111.206 129.087 -197.441 57.3038 48.0157 -33.999 -52.0978 -158.45 32.641 TIMING: 86600 CPU: 262.693, 0.0029061/step Wall: 262.693, 0.0029061/step, 0.333717 hours remaining, 205.703125 MB of memory in use. ENERGY: 86600 741.6846 2051.3242 2008.1591 109.2121 -205734.2237 17588.6298 105.8792 0.0000 34283.9822 -148845.3525 299.4105 -183129.3347 -148743.6763 299.2816 -128.2682 -92.6459 558556.8259 -9.7933 -10.1831 PRESSURE: 86640 -77.39 -59.6594 -80.014 -61.8303 -51.2846 101.945 -37.6996 -0.417668 131.487 GPRESSURE: 86640 -28.7121 -119.226 -59.6253 49.3122 -23.495 119.981 -12.2026 23.024 170.681 PRESSAVG: 86640 -8.55079 -41.1402 -53.1201 -82.3591 -168.24 -2.29708 29.5643 -100.783 96.2172 GPRESSAVG: 86640 -4.80152 -39.3973 -51.2825 -95.0637 -170.874 -1.80112 33.3311 -96.5102 94.2457 TIMING: 86640 CPU: 262.809, 0.00289609/step Wall: 262.809, 0.00289609/step, 0.332535 hours remaining, 205.703125 MB of memory in use. ENERGY: 86640 738.5592 2052.3003 1977.9220 110.6034 -205634.5104 17706.3129 106.5462 0.0000 34108.5912 -148833.6752 297.8788 -182942.2664 -148738.2996 298.6420 0.9374 39.4914 558175.5625 -26.8578 -27.1433 PRESSURE: 86680 -88.1915 76.6598 -5.2513 88.9067 -257.792 65.4245 -87.8999 -118.228 -223.432 GPRESSURE: 86680 -12.3129 57.5287 19.7215 101.675 -250.419 108.37 -21.6743 -176.765 -202.551 PRESSAVG: 86680 28.0222 -19.356 -2.67649 -14.3546 -31.4965 119.198 -31.9794 -22.7009 107.549 GPRESSAVG: 86680 22.2483 -23.7582 -12.3176 3.35268 -24.8031 126.847 -34.2282 -29.0855 107.576 TIMING: 86680 CPU: 262.926, 0.0029293/step Wall: 262.926, 0.0029293/step, 0.336316 hours remaining, 205.703125 MB of memory in use. ENERGY: 86680 759.5986 2053.3836 2008.5849 108.0373 -205832.9820 17575.3494 124.6524 0.0000 34331.4006 -148871.9752 299.8247 -183203.3758 -148780.0563 299.8716 -189.8050 -155.0942 557844.2611 34.6914 35.0070 PRESSURE: 86720 179.043 -187.905 126.437 -184.409 -43.713 166.134 41.6652 78.9599 -155.047 GPRESSURE: 86720 201.026 -190.732 151 -180.497 -9.74305 151.107 13.6954 75.1598 -110.971 PRESSAVG: 86720 72.0206 -62.9226 30.0023 -60.9515 -52.8582 4.48445 -55.5532 -128.441 -81.8549 GPRESSAVG: 86720 79.9498 -63.4872 30.3028 -69.9537 -57.4883 -5.64191 -51.3218 -116.91 -85.8214 TIMING: 86720 CPU: 263.043, 0.00292078/step Wall: 263.043, 0.00292078/step, 0.335306 hours remaining, 205.703125 MB of memory in use. ENERGY: 86720 738.1751 2060.8699 1958.6250 105.3359 -206016.0166 17916.8946 126.4632 0.0000 34191.5158 -148918.1371 298.6030 -183109.6529 -148823.1132 299.2121 -6.5724 26.7708 557569.1995 -20.8975 -21.1200 PRESSURE: 86760 -111.52 29.7658 205.562 14.0181 54.2262 -137.238 174.048 -142.052 34.2155 GPRESSURE: 86760 -124.102 75.4458 169.174 -64.2132 83.1648 -146.001 209.169 -145.114 98.3383 PRESSAVG: 86760 86.3493 -44.1582 95.2678 -39.3496 -20.1818 -18.0537 34.6314 -74.1725 -5.73232 GPRESSAVG: 86760 76.9423 -46.9136 95.3668 -43.5043 -13.6633 -13.3609 24.0309 -80.1127 -3.04367 TIMING: 86760 CPU: 263.16, 0.00292207/step Wall: 263.16, 0.00292207/step, 0.335421 hours remaining, 205.703125 MB of memory in use. ENERGY: 86760 714.7386 2132.4051 2007.8612 113.5783 -206417.8061 17999.0949 127.1603 0.0000 34371.8563 -148951.1113 300.1780 -183322.9676 -148854.5995 299.8759 -7.6926 19.1335 557632.9006 20.1451 20.0784 PRESSURE: 86800 212.426 -9.19969 79.1543 -29.1811 53.4791 -82.0468 69.8822 -61.8365 -181.159 GPRESSURE: 86800 277.703 -17.6361 68.0389 0.939131 81.2348 -206.325 124.921 30.4142 -157.75 PRESSAVG: 86800 -48.5334 -55.64 21.276 -73.6213 98.1587 -135.359 10.093 -119.19 -9.78253 GPRESSAVG: 86800 -44.5691 -45.3478 29.3309 -62.7151 96.9597 -139.223 18.6594 -114.268 -12.1841 TIMING: 86800 CPU: 263.275, 0.0028772/step Wall: 263.275, 0.0028772/step, 0.330239 hours remaining, 205.703125 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: 86800 684.1699 2040.8687 1994.3061 126.3938 -206217.2512 17847.6711 123.7512 0.0000 34370.4245 -149029.6660 300.1655 -183400.0904 -148932.7408 299.6905 28.2487 67.0626 557292.1703 13.2809 13.4022 PRESSURE: 86840 -218.762 259.164 10.0091 203.615 -294.314 -212.459 37.6824 -160.067 9.06493 GPRESSURE: 86840 -170.469 215.883 -0.0779694 198.851 -254.491 -213.277 61.5277 -92.8375 8.80249 PRESSAVG: 86840 175.526 102.795 -2.17203 50.8346 -91.3284 -122.984 12.2555 -91.6592 -47.0861 GPRESSAVG: 86840 174.656 104.238 -1.06085 43.242 -92.9545 -120.536 0.0837784 -92.2789 -44.5421 TIMING: 86840 CPU: 263.39, 0.00287521/step Wall: 263.39, 0.00287521/step, 0.329979 hours remaining, 205.703125 MB of memory in use. ENERGY: 86840 753.2234 2129.1176 1980.3891 102.6906 -205762.2729 17555.1255 107.0345 0.0000 34186.8565 -148947.8358 298.5623 -183134.6923 -148849.2725 298.7049 -168.0038 -138.7191 556881.4356 12.3704 12.3864 PRESSURE: 86880 133.339 -69.6534 108.247 -104.214 59.5283 155.428 139.137 176.21 49.1591 GPRESSURE: 86880 208.617 -82.4387 229.323 -98.9789 84.5504 157.398 76.7022 100.41 47.9352 PRESSAVG: 86880 -22.7187 156.96 38.1012 112.155 -66.9975 -22.9354 65.7006 24.387 -36.1388 GPRESSAVG: 86880 -20.8992 137.531 42.582 123.537 -68.1264 -15.2378 70.9031 18.0574 -37.7305 TIMING: 86880 CPU: 263.506, 0.0029152/step Wall: 263.506, 0.0029152/step, 0.334535 hours remaining, 205.703125 MB of memory in use. ENERGY: 86880 704.7584 2097.4553 1991.5991 115.9403 -205693.1744 17663.0888 101.9351 0.0000 34150.0805 -148868.3169 298.2411 -183018.3974 -148780.6618 298.4959 80.6756 113.7008 557328.4691 -41.9517 -42.2520 PRESSURE: 86920 -222.55 -93.3373 -50.731 -31.5294 -114.954 88.3124 8.77191 39.7376 -97.7644 GPRESSURE: 86920 -223.178 -51.9508 -73.7598 -51.1436 -114.794 182.051 -18.3568 46.4751 -12.341 PRESSAVG: 86920 -67.4729 -94.2158 -57.8701 -71.9534 -75.6767 139.835 -16.6939 136.606 74.337 GPRESSAVG: 86920 -73.6644 -84.4424 -64.1098 -82.7566 -72.3071 129.708 -10.9564 148.211 77.7528 TIMING: 86920 CPU: 263.622, 0.00288137/step Wall: 263.622, 0.00288137/step, 0.330621 hours remaining, 205.703125 MB of memory in use. ENERGY: 86920 739.4160 2096.9124 2015.9505 112.2122 -205727.4588 17482.1015 112.5424 0.0000 34334.1927 -148834.1310 299.8490 -183168.3237 -148736.8504 298.9806 -145.0892 -116.7710 557636.9114 -22.9375 -22.7396 PRESSURE: 86960 102.734 -91.8489 -109.077 -28.5141 143.605 -22.4744 -29.7058 -51.1978 18.4225 GPRESSURE: 86960 178.498 -184.138 -59.3131 -6.70033 142.365 -10.1438 -83.3231 -37.0071 36.9045 PRESSAVG: 86960 26.7625 -57.4487 -95.9738 6.41998 -60.1447 70.5013 -30.5704 21.9995 -18.983 GPRESSAVG: 86960 36.1717 -48.6183 -96.1657 5.59723 -60.1554 77.0446 -38.9548 13.04 -28.6564 TIMING: 86960 CPU: 263.738, 0.00289992/step Wall: 263.738, 0.00289992/step, 0.332718 hours remaining, 205.703125 MB of memory in use. ENERGY: 86960 708.4365 2070.6407 2023.0077 105.2639 -205766.4259 17769.6377 120.5613 0.0000 34182.2864 -148786.5917 298.5224 -182968.8781 -148696.8052 299.1652 88.2536 119.2556 556584.9282 -17.4551 -17.5467 PRESSURE: 87000 -116.042 -87.881 85.0694 -49.2046 286.472 60.8019 111.22 -9.67784 63.7136 GPRESSURE: 87000 -64.0634 -68.1545 76.6824 -32.9913 304.127 157.155 52.9411 -74.0042 97.9979 PRESSAVG: 87000 66.3082 -123.059 -36.8534 -63.0628 69.3255 -48.8531 24.3054 -94.2946 -67.6102 GPRESSAVG: 87000 65.4808 -126.749 -29.334 -68.2641 65.5941 -47.3475 26.4277 -99.9405 -62.5125 TIMING: 87000 CPU: 263.854, 0.00292324/step Wall: 263.854, 0.00292324/step, 0.335361 hours remaining, 205.703125 MB of memory in use. ENERGY: 87000 706.2277 2051.1913 2020.6405 107.9243 -205806.3287 17887.0459 122.4314 0.0000 34090.3621 -148820.5056 297.7196 -182910.8677 -148726.0191 298.5472 78.0479 112.6873 556369.7202 22.6745 22.8541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 87040 83.0205 -10.5556 -5.87985 73.1226 169.066 -18.4032 33.1463 -59.6682 -414.034 GPRESSURE: 87040 82.125 56.1326 7.96989 98.4932 186.16 -48.2275 75.2599 -33.6039 -338.781 PRESSAVG: 87040 107.708 -114.417 7.97842 -55.0222 213.048 -57.9081 41.5691 -117.178 -108.177 GPRESSAVG: 87040 113.128 -125.821 3.3196 -39.498 209.105 -67.3241 41.047 -108.33 -109.268 TIMING: 87040 CPU: 264.033, 0.00447056/step Wall: 264.033, 0.00447056/step, 0.512823 hours remaining, 205.703125 MB of memory in use. ENERGY: 87040 746.3530 2070.2064 1965.3581 116.0901 -206159.4082 17840.7780 115.8683 0.0000 34467.6061 -148837.1482 301.0142 -183304.7543 -148739.1935 300.0687 -53.9823 -23.4987 556243.6527 70.8595 70.9882 PRESSURE: 87080 55.7126 3.49792 -103.45 61.4253 385.457 -21.3237 -116.266 -59.9723 -12.0842 GPRESSURE: 87080 112.41 3.04193 -84.8225 -8.38676 403.658 12.845 -116.209 -66.2169 19.8261 PRESSAVG: 87080 43.6728 -64.6197 -129.937 2.04897 208.776 3.49868 -109.555 -47.8618 -180.501 GPRESSAVG: 87080 37.2349 -56.3363 -133.185 -11.0387 213.44 15.7921 -105.235 -57.4563 -179.233 TIMING: 87080 CPU: 264.15, 0.00291527/step Wall: 264.15, 0.00291527/step, 0.334381 hours remaining, 205.703125 MB of memory in use. ENERGY: 87080 727.8461 2110.5235 1966.9099 110.5395 -206066.2854 17972.3467 124.3329 0.0000 34165.5614 -148888.2254 298.3763 -183053.7868 -148799.5674 299.0214 143.0283 178.6312 556241.3643 23.9829 23.8140 PRESSURE: 87120 127.255 25.1747 158.659 108.697 112.376 -168.794 108.891 -55.3613 -351.221 GPRESSURE: 87120 195.095 -7.53096 75.5821 161.406 73.763 -122.122 75.5259 -86.4639 -283.789 PRESSAVG: 87120 82.4231 -57.9902 101.931 14.5409 65.9752 -85.4936 73.6559 -41.5836 -140.701 GPRESSAVG: 87120 81.146 -70.6045 95.6046 23.6338 66.571 -95.8781 80.3085 -36.2833 -140.247 TIMING: 87120 CPU: 264.268, 0.00295188/step Wall: 264.268, 0.00295188/step, 0.338548 hours remaining, 205.703125 MB of memory in use. ENERGY: 87120 747.3843 2042.6428 1956.0882 115.8599 -206242.9253 17903.2586 118.9027 0.0000 34430.7620 -148928.0268 300.6924 -183358.7887 -148825.0689 299.4535 -37.1968 -4.9769 556602.7478 2.5658 2.4899 PRESSURE: 87160 -113.547 30.1522 -98.3184 61.9234 -223.012 -60.0938 -125.562 138.396 -223.408 GPRESSURE: 87160 -11.3834 -34.6569 -197.997 13.2827 -207.422 -153.558 -50.7857 177.121 -232.054 PRESSAVG: 87160 143.02 -48.2012 22.1346 10.4213 -76.0606 -85.0455 -33.2422 73.8147 -95.7405 GPRESSAVG: 87160 139.643 -44.8765 24.9604 9.72708 -76.2442 -81.5096 -34.7868 72.512 -93.1675 TIMING: 87160 CPU: 264.384, 0.00290211/step Wall: 264.384, 0.00290211/step, 0.332807 hours remaining, 205.703125 MB of memory in use. ENERGY: 87160 728.6618 2073.0770 1971.9476 113.0520 -205798.5026 17623.2665 112.7698 0.0000 34228.1360 -148947.5920 298.9228 -183175.7280 -148852.4403 299.8647 -186.6557 -150.2866 557539.7463 -9.5937 -9.9228 PRESSURE: 87200 -297.022 -154.441 63.1646 -104.219 -355.102 -289.636 72.1632 -30.2198 -113.903 GPRESSURE: 87200 -231.593 -110.484 82.7582 -83.3934 -345.114 -286.44 135.42 15.9715 -73.793 PRESSAVG: 87200 -73.6234 -113.56 -51.5508 -81.937 -37.497 -126.026 -54.8141 113.103 103.214 GPRESSAVG: 87200 -71.3309 -109.584 -51.7303 -78.5929 -37.4872 -125.077 -57.6159 117.891 102.058 TIMING: 87200 CPU: 264.502, 0.00294406/step Wall: 264.502, 0.00294406/step, 0.337585 hours remaining, 205.703125 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: 87200 718.2341 2135.8398 1969.6624 115.5116 -205736.4057 17426.1511 118.1909 0.0000 34238.4672 -149014.3487 299.0130 -183252.8159 -148921.9811 299.1615 -255.3424 -216.8333 559010.2347 -2.6353 -2.2533 PRESSURE: 87240 -460.51 -183.505 -193.175 -128.204 -243.36 -142.014 -191.985 26.1672 -180.062 GPRESSURE: 87240 -378.257 -169.466 -81.5715 -65.3946 -191.516 -151.912 -196.588 48.7026 -199.666 PRESSAVG: 87240 -64.1414 -65.2606 46.6539 -17.471 -33.5013 -211.923 58.3237 9.36954 41.1326 GPRESSAVG: 87240 -66.2326 -74.0294 50.1244 -19.7798 -34.1166 -217.491 59.3487 8.47669 43.2471 TIMING: 87240 CPU: 264.617, 0.00288787/step Wall: 264.617, 0.00288787/step, 0.331111 hours remaining, 205.703125 MB of memory in use. ENERGY: 87240 747.8547 2135.9890 1962.9531 111.1827 -205669.3303 17453.6614 121.6734 0.0000 34175.4039 -148960.6121 298.4623 -183136.0160 -148863.4584 300.5276 -294.6439 -256.4794 558935.6283 -18.8367 -19.0340 PRESSURE: 87280 -49.366 -238.877 156.691 -163.809 -30.3671 9.0724 85.6553 -0.0952941 -17.6623 GPRESSURE: 87280 60.1832 -159.35 95.4843 -142.457 -50.904 6.04597 53.9668 -67.1155 -2.17908 PRESSAVG: 87280 -7.84955 -139.914 -68.9999 -73.8451 10.9427 -61.9979 -110.21 9.3544 -13.0139 GPRESSAVG: 87280 -5.43249 -131.159 -72.4055 -72.1742 8.89105 -53.8778 -105.568 5.30345 -14.082 TIMING: 87280 CPU: 264.735, 0.00293481/step Wall: 264.735, 0.00293481/step, 0.33646 hours remaining, 205.703125 MB of memory in use. ENERGY: 87280 729.4356 2093.0213 1980.8629 101.9574 -205857.3094 17647.3446 111.5257 0.0000 34249.1257 -148944.0363 299.1061 -183193.1620 -148858.2081 299.2061 -32.4652 2.3667 558099.0496 -3.3069 -3.5412 PRESSURE: 87320 -328.822 93.1508 180.968 137.825 -234.257 85.413 70.7507 -26.0104 -339.416 GPRESSURE: 87320 -270.43 129.373 214.534 126.077 -164.723 83.7168 44.7321 -18.7384 -353.973 PRESSAVG: 87320 -64.0151 7.61281 99.8146 71.0563 65.6518 34.863 2.14007 -34.5879 155.423 GPRESSAVG: 87320 -61.3019 0.0509592 99.4182 64.9764 70.2551 28.4743 2.05646 -30.2126 148.022 TIMING: 87320 CPU: 264.851, 0.00289826/step Wall: 264.851, 0.00289826/step, 0.332237 hours remaining, 205.703125 MB of memory in use. ENERGY: 87320 775.4367 2048.7567 1998.9013 104.3096 -205845.7932 17505.6796 110.7682 0.0000 34338.3538 -148963.5874 299.8854 -183301.9412 -148857.6614 299.0245 -300.8317 -263.0421 558040.8082 52.3534 52.3250 PRESSURE: 87360 164.691 -64.253 220.703 -19.8247 58.8734 66.1878 119.052 23.1993 -322.37 GPRESSURE: 87360 288.166 -120.344 180.931 -78.7038 13.9594 -11.853 154.466 -0.754785 -292.968 PRESSAVG: 87360 114.172 -21.7324 177.724 23.4809 81.0867 130.801 79.4505 46.178 -196.403 GPRESSAVG: 87360 113.128 -16.5193 180.102 31.2547 74.7039 117.015 73.7918 52.3388 -189.191 TIMING: 87360 CPU: 264.967, 0.00289601/step Wall: 264.967, 0.00289601/step, 0.331947 hours remaining, 205.703125 MB of memory in use. ENERGY: 87360 733.1745 2090.6591 1984.1660 107.8434 -205925.6686 17827.6612 113.8315 0.0000 34119.5802 -148948.7525 297.9748 -183068.3328 -148857.5750 299.3273 -32.9352 3.0524 557782.7731 -0.3813 -0.4531 PRESSURE: 87400 232.938 -101.298 132.591 -86.7421 -196.547 128.249 50.5055 72.8969 21.2898 GPRESSURE: 87400 253.958 -37.8193 93.6281 -114.4 -110.092 139.792 56.7135 70.4114 13.2718 PRESSAVG: 87400 223.686 -131.715 143.493 -108.516 72.9441 10.9643 30.6298 -25.7581 -65.6992 GPRESSAVG: 87400 225.856 -138.177 152.086 -110.521 69.348 32.6716 26.3609 -30.9696 -63.6501 TIMING: 87400 CPU: 265.082, 0.00289297/step Wall: 265.082, 0.00289297/step, 0.331567 hours remaining, 205.703125 MB of memory in use. ENERGY: 87400 711.4125 2038.2445 1974.9318 118.7368 -205980.0520 17858.5694 121.6103 0.0000 34284.3785 -148872.1682 299.4140 -183156.5467 -148773.5578 299.2871 19.2272 52.3792 557793.3641 76.9771 77.1848 PRESSURE: 87440 -152.17 55.0479 146.432 61.7743 31.6542 -55.4766 79.7024 -24.3071 103.348 GPRESSURE: 87440 -87.0202 128.628 176.114 31.5125 65.8415 -124.693 -9.36216 55.2786 101.479 PRESSAVG: 87440 84.9882 -7.71973 44.7356 10.181 -60.6389 -1.02248 -19.0568 -9.64481 7.23671 GPRESSAVG: 87440 75.9479 0.601632 29.2123 2.14205 -54.1404 -12.5417 -7.03313 -8.5809 9.62468 TIMING: 87440 CPU: 265.199, 0.00291415/step Wall: 265.199, 0.00291414/step, 0.333961 hours remaining, 205.703125 MB of memory in use. ENERGY: 87440 755.3139 2081.9952 1982.3543 112.9568 -206299.0199 18035.3919 117.0739 0.0000 34268.4991 -148945.4348 299.2753 -183213.9339 -148846.1735 299.0297 -5.7227 26.7669 557390.6142 10.5287 10.4774 PRESSURE: 87480 154.587 -53.4387 -16.4547 -93.8252 321.202 -126.19 -30.6115 -72.3748 544.167 GPRESSURE: 87480 184.633 -73.5936 -46.7514 -97.3949 373.899 -124.722 -14.7598 -61.0915 548.98 PRESSAVG: 87480 -145.605 -4.45481 101.203 -28.2928 -66.7891 -9.37421 60.203 35.6176 173.825 GPRESSAVG: 87480 -142.614 1.14581 112.382 -33.9508 -63.412 -7.42931 43.2573 34.4634 166.74 TIMING: 87480 CPU: 265.316, 0.00291939/step Wall: 265.316, 0.00291939/step, 0.334529 hours remaining, 205.703125 MB of memory in use. ENERGY: 87480 733.8110 2110.3284 2006.0558 111.8793 -206245.9693 18246.8880 118.2553 0.0000 33989.6240 -148929.1276 296.8398 -182918.7516 -148830.3545 298.3638 339.9853 369.1704 556385.0602 -12.8562 -13.0952 PRESSURE: 87520 -275.267 126.428 31.8689 117.877 -210.14 -18.0346 101.727 16.1184 165.653 GPRESSURE: 87520 -276.007 25.315 79.6401 113.856 -154.642 46.4931 89.172 -54.9688 207.391 PRESSAVG: 87520 -208.267 51.5935 -4.10263 26.9655 56.6923 -74.1489 22.2665 -23.8577 169.564 GPRESSAVG: 87520 -201.825 44.0977 -3.86318 37.7746 52.8616 -67.9975 30.7016 -32.1357 167.901 TIMING: 87520 CPU: 265.431, 0.00288636/step Wall: 265.431, 0.00288636/step, 0.330713 hours remaining, 205.703125 MB of memory in use. ENERGY: 87520 741.6823 2077.0340 1984.9541 121.3699 -206077.3739 17785.3462 122.3532 0.0000 34285.9918 -148958.6423 299.4281 -183244.6341 -148863.5943 299.3267 -106.5846 -74.4193 557779.6413 5.9963 6.3126 PRESSURE: 87560 -263.203 42.2637 -3.50574 30.008 -80.8847 212.639 134.087 251.001 -108.423 GPRESSURE: 87560 -288.069 114.96 28.5045 75.7186 -36.4479 166.125 84.9781 320.21 -24.9143 PRESSAVG: 87560 -79.1724 90.2962 -41.2302 79.4096 -14.5303 66.448 64.0956 92.226 191.643 GPRESSAVG: 87560 -84.0693 92.3654 -44.2683 83.9023 -10.6478 62.8399 69.2267 103.379 193.472 TIMING: 87560 CPU: 265.546, 0.00288413/step Wall: 265.546, 0.00288413/step, 0.330425 hours remaining, 205.703125 MB of memory in use. ENERGY: 87560 778.9278 2115.6576 1974.1295 108.2312 -206071.3042 17691.1584 115.5154 0.0000 34247.0739 -149040.6105 299.0882 -183287.6844 -148950.7009 299.3079 -150.8369 -116.4770 557845.5168 32.6467 32.9183 PRESSURE: 87600 -338.259 29.5837 110.315 28.6682 -371.449 -80.0907 190.459 -82.884 -152.926 GPRESSURE: 87600 -218.069 36.2039 114.243 85.3551 -360.266 -65.7488 199.322 -115.874 -177.804 PRESSAVG: 87600 -94.7862 60.7289 18.3104 59.7289 7.31528 -8.73788 134.276 7.62779 20.5521 GPRESSAVG: 87600 -96.043 58.6583 11.3945 56.4253 3.03359 -8.88016 132.756 12.3222 26.0671 TIMING: 87600 CPU: 265.663, 0.00291045/step Wall: 265.663, 0.00291046/step, 0.333409 hours remaining, 205.703125 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: 87600 711.6047 2067.1584 1998.5469 117.8477 -205729.1963 17379.9271 121.1609 0.0000 34284.2751 -149048.6755 299.4131 -183332.9506 -148953.1007 299.0717 -287.5448 -252.0461 558223.4986 -22.3063 -22.3141 PRESSURE: 87640 -183.83 226.939 -71.9966 238.852 -49.5518 195.575 -7.10626 191.474 -260.456 GPRESSURE: 87640 -178.102 248.995 -110.967 169.085 -65.6073 94.7444 -16.4728 215.332 -156.078 PRESSAVG: 87640 50.1911 46.0469 -77.1346 40.5423 7.62534 90.0693 -3.44526 89.8824 -190.24 GPRESSAVG: 87640 53.4315 48.6377 -75.0959 40.3728 5.68582 81.9968 -6.34542 92.8262 -190.85 TIMING: 87640 CPU: 265.778, 0.00287655/step Wall: 265.778, 0.00287655/step, 0.329492 hours remaining, 205.703125 MB of memory in use. ENERGY: 87640 760.4890 2026.4451 2022.1391 111.2280 -206124.4238 17753.6433 113.5374 0.0000 34354.1094 -148982.8324 300.0230 -183336.9418 -148887.4386 299.1711 -164.6129 -133.2626 557399.6218 -44.1411 -43.9109 PRESSURE: 87680 -225.558 -119.33 132.159 -35.4898 36.1819 -151.153 155.669 -48.1417 -342.449 GPRESSURE: 87680 -168.869 -141.167 128.532 50.8901 3.47231 -92.0967 93.8755 -10.6637 -275.869 PRESSAVG: 87680 80.828 68.4159 30.8724 117.16 182.73 85.5244 68.3293 123.075 -134.203 GPRESSAVG: 87680 83.0482 63.7637 32.8549 120.081 184.028 91.337 58.4542 124.521 -136.946 TIMING: 87680 CPU: 265.894, 0.0028929/step Wall: 265.894, 0.0028929/step, 0.331333 hours remaining, 205.703125 MB of memory in use. ENERGY: 87680 745.0046 2022.7263 2021.4683 107.4316 -206029.1679 17654.9972 108.5034 0.0000 34386.8190 -148982.2176 300.3086 -183369.0366 -148883.3264 299.2824 -177.2751 -147.0885 558777.9435 43.1183 43.3768 PRESSURE: 87720 12.9108 -7.51996 126.867 104.786 17.7782 64.0564 39.0929 176.605 -379.525 GPRESSURE: 87720 34.9824 -34.6847 119.675 28.4578 24.5393 86.8752 30.0786 88.9655 -324.293 PRESSAVG: 87720 63.0809 -17.8505 80.1318 83.8602 -34.2498 -71.6916 49.2918 60.6943 -67.4236 GPRESSAVG: 87720 66.4841 -12.7002 80.2664 81.026 -32.0635 -74.6814 53.1764 53.7243 -71.9642 TIMING: 87720 CPU: 266.009, 0.00289581/step Wall: 266.009, 0.00289581/step, 0.331635 hours remaining, 205.703125 MB of memory in use. ENERGY: 87720 749.7478 2096.5045 2022.4041 104.0875 -205945.4098 17683.0903 115.4972 0.0000 34264.3269 -148909.7514 299.2389 -183174.0783 -148822.1139 299.5853 -116.2787 -88.2572 558559.9856 -12.8642 -12.5145 PRESSURE: 87760 -437.232 -162.707 -35.616 -148.893 -89.596 -48.1002 -195.442 -52.4092 98.6428 GPRESSURE: 87760 -387.621 -88.6149 18.2759 -156.901 -72.1815 26.4288 -271.366 -56.3224 118.039 PRESSAVG: 87760 -195.724 -136.205 81.6117 -63.1106 130.372 -105.263 -62.5945 -58.5891 62.421 GPRESSAVG: 87760 -200.724 -148.491 78.1809 -54.8048 131.997 -99.0013 -62.8342 -52.1544 64.0865 TIMING: 87760 CPU: 266.126, 0.00290458/step Wall: 266.126, 0.00290458/step, 0.332606 hours remaining, 205.703125 MB of memory in use. ENERGY: 87760 719.0046 2056.9528 2008.4613 120.1674 -205845.6087 17722.8739 116.4128 0.0000 34116.9450 -148984.7909 297.9518 -183101.7359 -148895.5967 299.3408 -142.7283 -113.9212 558644.6746 -0.9772 -1.5466 PRESSURE: 87800 52.9803 86.2733 87.1558 38.1845 227.463 58.2958 -4.78002 20.699 194.221 GPRESSURE: 87800 32.148 189.348 48.3181 79.1479 253.406 68.469 91.1773 13.4185 280.525 PRESSAVG: 87800 -126.226 68.4715 75.5512 46.8054 -115.037 79.2935 -40.4709 58.8346 223.454 GPRESSAVG: 87800 -126.777 78.836 89.8592 38.1333 -118.258 75.8029 -36.7966 50.1046 228.935 TIMING: 87800 CPU: 266.243, 0.00293834/step Wall: 266.243, 0.00293834/step, 0.33644 hours remaining, 205.703125 MB of memory in use. ENERGY: 87800 761.3121 2036.5993 1996.3340 122.4586 -206509.5299 18191.8625 113.2958 0.0000 34369.5112 -148918.1564 300.1575 -183287.6676 -148825.2761 298.7363 158.2215 188.6930 557877.0548 -5.9360 -5.3668 PRESSURE: 87840 -97.4966 67.6855 136.961 16.7409 -86.8754 -71.5417 84.4978 -82.4995 128.69 GPRESSURE: 87840 -84.4036 -10.7025 85.8707 18.723 -75.8746 -50.0922 93.9688 -139.967 209.729 PRESSAVG: 87840 -6.9822 5.22275 147.21 -47.3752 -60.2956 -35.1441 84.609 -73.2643 177.985 GPRESSAVG: 87840 -2.94514 10.4335 136.175 -52.5351 -58.1973 -36.9979 87.2866 -73.1024 173.533 TIMING: 87840 CPU: 266.361, 0.00293734/step Wall: 266.361, 0.00293734/step, 0.336293 hours remaining, 205.703125 MB of memory in use. ENERGY: 87840 721.1897 2085.0779 1981.9304 96.0861 -206150.1700 17887.0717 116.9647 0.0000 34343.9078 -148917.9418 299.9339 -183261.8496 -148827.1251 299.2421 -18.5607 16.4835 558854.6476 36.9024 37.4634 PRESSURE: 87880 -44.5846 -9.70558 107.015 -56.2173 -209.707 -80.6606 10.1075 -104.13 -202.921 GPRESSURE: 87880 -63.4925 46.5929 35.1228 -62.5197 -123.035 -82.6745 67.2434 -91.5357 -168.747 PRESSAVG: 87880 3.37466 56.5564 -18.7657 7.57615 -77.994 37.3563 -85.567 26.1114 -35.511 GPRESSAVG: 87880 6.43886 44.7853 -17.9912 18.3303 -74.9418 37.7708 -88.7219 24.4599 -41.7148 TIMING: 87880 CPU: 266.479, 0.00295548/step Wall: 266.479, 0.00295548/step, 0.338337 hours remaining, 205.703125 MB of memory in use. ENERGY: 87880 722.6438 2051.9373 1999.6101 106.3698 -206140.8323 17891.9542 116.0713 0.0000 34321.0833 -148931.1625 299.7346 -183252.2458 -148841.1845 299.0002 -152.4042 -118.4249 559065.9367 -36.7101 -36.7392 PRESSURE: 87920 -35.9054 125.671 70.1991 30.8732 -150.373 69.1523 -26.2755 56.0302 -177.199 GPRESSURE: 87920 -46.299 161.387 98.2619 27.4731 -139.874 -24.8484 -24.7535 90.2449 -74.2611 PRESSAVG: 87920 -108.669 61.2831 107.001 -5.19722 27.6254 -51.4453 -5.30265 -61.4532 35.4618 GPRESSAVG: 87920 -107.279 64.1108 113.969 -13.5099 26.7462 -47.2633 -7.90474 -64.2724 34.6241 TIMING: 87920 CPU: 266.595, 0.00291544/step Wall: 266.595, 0.00291544/step, 0.33372 hours remaining, 205.703125 MB of memory in use. ENERGY: 87920 722.7807 2042.8998 2002.9453 93.9157 -206149.6921 17911.0848 107.8987 0.0000 34271.8183 -148996.3488 299.3043 -183268.1671 -148906.0233 299.7187 -121.1591 -86.8114 559389.4911 -15.1940 -15.3031 PRESSURE: 87960 -47.6647 141.421 110.595 43.2661 -231.31 106.541 81.9 15.4789 -162.151 GPRESSURE: 87960 -14.9624 131.863 152.606 67.7174 -167.442 67.6806 14.3184 -3.83658 -147.593 PRESSAVG: 87960 24.2781 139.698 125.513 32.0707 -42.4145 35.7251 60.9303 -21.8108 -98.6314 GPRESSAVG: 87960 23.4813 140.762 115.85 26.614 -42.7082 37.7725 71.625 -13.673 -96.9629 TIMING: 87960 CPU: 266.711, 0.00289794/step Wall: 266.711, 0.00289794/step, 0.331685 hours remaining, 205.703125 MB of memory in use. ENERGY: 87960 698.9578 2088.6496 1987.8614 122.2869 -206290.6671 17739.5619 111.4759 0.0000 34560.2865 -148981.5871 301.8236 -183541.8736 -148890.0498 299.8253 -147.0417 -109.9993 558506.0200 -38.9226 -38.7299 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88000 -6.67998 103.432 214.078 80.4201 125.252 254.57 145.45 182.139 209.751 GPRESSURE: 88000 57.7856 112.225 225.461 148.259 175.101 245.689 109.86 159.144 195.789 PRESSAVG: 88000 -1.09945 60.7615 110.517 -0.775343 -170.994 172.69 73.1639 84.6642 -29.2518 GPRESSAVG: 88000 -6.45315 57.5012 103.751 9.14611 -169.526 173.914 63.0792 69.6434 -23.8674 TIMING: 88000 CPU: 266.873, 0.00404284/step Wall: 266.873, 0.00404284/step, 0.46268 hours remaining, 205.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88000 707.2892 2055.5684 1995.7720 126.5379 -206364.2611 18179.7772 105.9953 0.0000 34220.0579 -148973.2631 298.8523 -183193.3210 -148873.9914 299.2172 109.4408 142.8921 557652.0020 -67.1150 -66.6156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 PRESSURE: 88040 127.504 -14.3643 35.3266 35.8765 -37.5819 45.4752 -3.30586 66.5659 -45.7498 GPRESSURE: 88040 190.476 5.08791 48.5619 30.3373 5.60222 -26.2615 -9.53906 90.8475 -56.5697 PRESSAVG: 88040 -27.3944 96.7807 114.097 107.897 20.4217 140.464 58.3936 102.917 30.0237 GPRESSAVG: 88040 -28.5908 99.7712 134.229 96.2668 27.0321 140.41 55.2256 110.562 24.2975 TIMING: 88040 CPU: 266.99, 0.00293419/step Wall: 266.99, 0.00293419/step, 0.335769 hours remaining, 205.765625 MB of memory in use. ENERGY: 88040 769.7615 2091.2613 1984.8459 105.6883 -206088.8745 18049.7928 107.4809 0.0000 34042.0630 -148937.9808 297.2978 -182980.0438 -148839.5337 298.9356 14.7242 46.5029 558835.5093 7.6837 7.5796 PRESSURE: 88080 -265.826 -175.294 51.991 -109.739 -212.723 54.0411 5.13294 136.874 -279.83 GPRESSURE: 88080 -190.037 -205.75 109.118 -87.8993 -149.802 31.8851 21.1438 41.0944 -314.446 PRESSAVG: 88080 -66.4746 -113.902 53.2818 -45.9111 32.2085 -16.7344 18.2752 42.9942 -151.924 GPRESSAVG: 88080 -60.6887 -114.185 40.1533 -40.6509 21.5426 -24.7051 27.6029 38.0909 -146.607 TIMING: 88080 CPU: 267.107, 0.00290865/step Wall: 267.107, 0.00290865/step, 0.332814 hours remaining, 205.765625 MB of memory in use. ENERGY: 88080 742.0055 2111.4798 1975.2321 130.4373 -205771.1667 17497.6492 117.6104 0.0000 34229.3305 -148967.4220 298.9333 -183196.7525 -148869.5533 299.4036 -252.7934 -218.0949 558993.9303 -62.0635 -61.9177 PRESSURE: 88120 8.94068 -319.642 -62.2871 -207.827 75.2667 197.781 -46.7387 240.689 -443.496 GPRESSURE: 88120 78.6453 -395.836 -125.009 -130.663 60.8483 219.875 -59.6567 225.138 -387.421 PRESSAVG: 88120 82.2676 -222.162 86.5322 -143.538 15.5528 72.9639 52.9979 129.86 -29.8703 GPRESSAVG: 88120 75.2377 -221.485 89.0024 -137.52 16.2549 76.5926 42.4476 138.495 -22.702 TIMING: 88120 CPU: 267.222, 0.00288993/step Wall: 267.222, 0.00288993/step, 0.33064 hours remaining, 205.765625 MB of memory in use. ENERGY: 88120 711.2315 2093.3573 1986.9845 117.1521 -205782.4693 17808.5037 124.3611 0.0000 34044.4171 -148896.4620 297.3184 -182940.8791 -148794.1259 298.4036 -119.7628 -82.6426 558939.5567 22.6501 22.9302 PRESSURE: 88160 -77.4569 -18.3527 200.778 123.517 -76.4376 -129.289 245.089 -106.222 95.7309 GPRESSURE: 88160 0.240736 -31.5659 305.779 47.0123 -17.649 -103.737 147.855 -137.401 60.6142 PRESSAVG: 88160 55.5361 -128.726 4.68473 -0.443843 63.3731 76.9789 51.3907 124.192 -170.596 GPRESSAVG: 88160 57.3209 -127.044 3.50335 1.6693 60.1647 76.9179 58.5992 128.665 -169.836 TIMING: 88160 CPU: 267.338, 0.0028807/step Wall: 267.338, 0.0028807/step, 0.329552 hours remaining, 205.765625 MB of memory in use. ENERGY: 88160 722.1552 2106.2644 2008.3242 133.0302 -206352.7558 18169.8261 115.6884 0.0000 34241.0047 -148856.4625 299.0352 -183097.4672 -148757.4260 299.4252 -19.3878 14.4020 557880.6482 -17.2289 -17.4502 PRESSURE: 88200 -15.6693 -91.4113 90.0117 -12.1014 6.06631 119.401 35.8666 118.065 -263.889 GPRESSURE: 88200 25.3624 -127.788 -14.9651 15.5119 85.9823 64.4611 56.8775 142.725 -288.487 PRESSAVG: 88200 81.4076 -132.558 15.4655 -9.55759 156.641 18.7671 13.5254 11.9611 -161.839 GPRESSAVG: 88200 84.3807 -133.001 7.32465 -11.2512 160.796 20.2993 24.7414 4.45216 -169.542 TIMING: 88200 CPU: 267.453, 0.00289115/step Wall: 267.453, 0.00289116/step, 0.330716 hours remaining, 205.765625 MB of memory in use. ENERGY: 88200 694.5524 2099.6847 1998.2175 112.9338 -206012.8443 17880.7590 121.5396 0.0000 34243.4219 -148861.7355 299.0563 -183105.1574 -148766.5650 299.4692 -91.1640 -59.0473 558364.9934 25.4032 25.2116 PRESSURE: 88240 36.618 -114.55 99.7454 -86.3248 -59.2715 -9.5037 29.6629 13.9153 219.633 GPRESSURE: 88240 93.2073 -43.4124 50.6987 -42.6653 -2.55799 -75.5161 59.4136 16.4626 217.506 PRESSAVG: 88240 -78.1609 -22.6472 161.11 31.8033 -14.2457 -26.662 90.2206 -9.64659 -106.169 GPRESSAVG: 88240 -71.0185 -17.0691 169.094 31.0796 -17.0262 -25.2516 74.4577 -7.18325 -109.904 TIMING: 88240 CPU: 267.569, 0.00288126/step Wall: 267.569, 0.00288125/step, 0.329552 hours remaining, 205.765625 MB of memory in use. ENERGY: 88240 700.1087 2072.7879 1989.4851 125.4383 -206288.2674 17996.9292 119.1850 0.0000 34403.5312 -148880.8020 300.4546 -183284.3332 -148787.9355 300.0215 65.6599 102.7186 557670.1221 -66.1917 -65.9830 PRESSURE: 88280 114.033 -186.33 -36.7689 -163.957 50.4346 53.0146 -16.9206 69.6631 74.2823 GPRESSURE: 88280 143.974 -289.27 -113.52 -176.747 124.452 37.2191 2.31969 78.3037 61.9925 PRESSAVG: 88280 117.461 -100.687 96.9276 -77.9296 42.1358 -18.4642 64.739 14.9895 -34.9208 GPRESSAVG: 88280 107.023 -109.483 105.937 -85.1572 43.3062 -12.9252 70.9203 10.3958 -25.4245 TIMING: 88280 CPU: 267.683, 0.00287401/step Wall: 267.683, 0.00287401/step, 0.328691 hours remaining, 205.765625 MB of memory in use. ENERGY: 88280 726.2960 2119.1339 2008.6117 106.5325 -206279.4770 17964.6892 118.6540 0.0000 34328.3761 -148907.1836 299.7982 -183235.5597 -148810.5954 299.9438 79.5833 110.1396 557352.7756 41.5587 41.6350 LDB: ============= START OF LOAD BALANCING ============== 271.093 LDB: ============== END OF LOAD BALANCING =============== 271.093 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 271.095 PRESSURE: 88320 -238.274 -82.7517 47.6288 -85.9792 -154.52 113.794 117.406 56.328 -119.19 GPRESSURE: 88320 -254.964 -112.833 42.1787 13.6081 -143.949 82.4343 77.6484 65.5743 -16.404 PRESSAVG: 88320 44.695 -140.523 -49.1387 -118.833 33.4316 143.526 -0.219634 124.607 -100.109 GPRESSAVG: 88320 47.9041 -141.95 -53.8502 -104.444 34.1899 141.163 -3.86439 128.609 -104.313 TIMING: 88320 CPU: 267.801, 0.00294151/step Wall: 267.801, 0.00294151/step, 0.336378 hours remaining, 206.347656 MB of memory in use. ENERGY: 88320 772.9054 2058.6068 1995.3685 115.4830 -205894.4913 17544.7062 106.5571 0.0000 34460.9507 -148839.9137 300.9561 -183300.8643 -148744.8201 299.4413 -170.6612 -138.4391 558212.0666 -7.3276 -7.4063 PRESSURE: 88360 -109.95 -3.53291 -37.3433 -9.80904 -92.0281 152.585 -5.74308 -31.0452 -19.5344 GPRESSURE: 88360 -57.0698 -3.76215 81.8109 4.56243 -74.472 91.3116 -1.32024 -4.41687 12.0417 PRESSAVG: 88360 -88.5806 88.8059 32.3692 72.9134 61.4929 92.1939 109.623 -31.4959 6.21424 GPRESSAVG: 88360 -84.4123 96.9303 40.6256 60.6286 57.8116 91.8724 96.3484 -34.8908 6.12143 TIMING: 88360 CPU: 267.917, 0.00290868/step Wall: 267.917, 0.00290868/step, 0.332591 hours remaining, 206.347656 MB of memory in use. ENERGY: 88360 748.1351 2119.8295 1979.1326 106.7387 -206017.6341 17851.3372 126.6753 0.0000 34214.3673 -148871.4184 298.8026 -183085.7857 -148784.8706 299.5591 -73.8373 -39.8334 557577.6015 -6.9578 -6.8264 LDB: ============= START OF LOAD BALANCING ============== 271.385 LDB: Largest compute 4827 load 0.028609 is 24.4% of average load 0.117306 LDB: Average compute 0.001714 is 1.5% of average load 0.117306 LDB: TIME 271.387 LOAD: AVG 0.117306 MAX 0.159383 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.348 MB LDB: TIME 271.387 LOAD: AVG 0.117306 MAX 0.159383 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.348 MB LDB: TIME 271.387 LOAD: AVG 0.117306 MAX 0.159383 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 271.389 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 271.393 PRESSURE: 88400 -5.16799 -114.204 -19.8334 -145.41 -122.33 111.493 9.41789 -90.6584 -54.6131 GPRESSURE: 88400 38.2427 -147.733 75.5181 -100.982 -69.0369 81.921 -28.815 -83.7051 -42.0475 PRESSAVG: 88400 62.7266 -71.2083 -7.39242 -86.5643 -45.9804 91.3392 11.7919 -102.36 23.5827 GPRESSAVG: 88400 58.9237 -83.0819 -18.0054 -84.4374 -45.0111 89.7799 28.5315 -102.635 26.9676 TIMING: 88400 CPU: 268.042, 0.00312019/step Wall: 268.042, 0.00312019/step, 0.356742 hours remaining, 204.863281 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: 88400 735.0707 2101.3317 1980.5207 126.2298 -206084.9357 17855.4648 107.2063 0.0000 34243.7781 -148935.3337 299.0594 -183179.1118 -148841.6328 299.0615 -60.7037 -24.2805 557679.3559 13.4430 13.6268 PRESSURE: 88440 235.553 -124.059 -104.231 -197.78 -100.113 95.4518 -89.1027 -33.3649 70.1074 GPRESSURE: 88440 281.986 -166.443 -123.526 -186.684 -75.0913 50.5778 -0.56993 -53.3292 107.877 PRESSAVG: 88440 30.567 -90.2769 -17.2827 -145.171 -127.81 103.763 10.335 -67.4044 165.269 GPRESSAVG: 88440 25.8265 -71.1603 -21.3851 -149.071 -119.212 97.3137 7.11929 -56.0703 159.812 TIMING: 88440 CPU: 268.159, 0.00290769/step Wall: 268.159, 0.00290769/step, 0.332414 hours remaining, 205.066406 MB of memory in use. ENERGY: 88440 707.6565 2092.0678 1981.1300 124.9964 -206164.8957 18011.5396 111.7462 0.0000 34290.9090 -148844.8502 299.4710 -183135.7592 -148755.4631 300.0602 68.5157 104.9239 558327.2925 22.6752 22.1423 PRESSURE: 88480 -241.75 68.1851 233.069 34.4538 -81.5456 -91.3354 162.847 -92.2471 -510.984 GPRESSURE: 88480 -188.938 42.9828 220.072 59.3759 -82.8121 -44.7102 185.09 -147.957 -464.745 PRESSAVG: 88480 67.1598 62.8793 7.00274 1.15089 -46.125 59.0783 -17.7717 -9.03868 4.67485 GPRESSAVG: 88480 73.2309 55.0731 7.24957 -4.56539 -53.7754 63.7775 -10.3367 -17.7959 5.7412 TIMING: 88480 CPU: 268.274, 0.00288125/step Wall: 268.274, 0.00288126/step, 0.32936 hours remaining, 205.066406 MB of memory in use. ENERGY: 88480 771.9597 2043.4996 1993.2582 103.5926 -205580.8011 17415.6180 117.8578 0.0000 34346.7434 -148788.2719 299.9587 -183135.0152 -148701.1486 300.2054 -278.0933 -245.4982 558688.9870 8.5699 8.3989 PRESSURE: 88520 -158.245 23.7124 216.928 -13.8988 -314.901 -169.931 158.56 -50.8023 -193.589 GPRESSURE: 88520 -156.364 -37.8245 280.625 -37.4411 -268.038 -171.626 83.2688 -47.1157 -155.301 PRESSAVG: 88520 118.508 -68.9649 68.8373 -102.077 -65.0181 -125.386 -8.41571 -69.3181 -39.7872 GPRESSAVG: 88520 113.44 -83.415 74.6189 -93.5018 -57.3914 -122.722 -12.7667 -65.7322 -42.2651 TIMING: 88520 CPU: 268.389, 0.00287788/step Wall: 268.389, 0.00287788/step, 0.328941 hours remaining, 205.066406 MB of memory in use. ENERGY: 88520 733.7661 2104.0858 1999.2498 101.0680 -205528.8948 17434.9521 112.6216 0.0000 34287.8802 -148755.2711 299.4446 -183043.1513 -148657.4352 299.5637 -222.2450 -193.2343 558649.2629 4.5674 4.5944 PRESSURE: 88560 -17.671 -33.5747 -62.8865 -80.5127 -62.2065 -18.1767 -74.1752 101.089 -178.613 GPRESSURE: 88560 -37.6 76.2558 -30.9993 -161.543 -40.9231 9.08642 -70.9747 134.524 -85.9824 PRESSAVG: 88560 93.2095 25.0159 45.8488 -17.8751 -53.1308 -17.9931 28.0146 115.289 -34.2952 GPRESSAVG: 88560 94.4948 33.4402 44.8895 -17.1377 -54.3854 -15.9779 20.836 109.952 -33.9907 TIMING: 88560 CPU: 268.506, 0.00291466/step Wall: 268.506, 0.00291466/step, 0.333113 hours remaining, 205.066406 MB of memory in use. ENERGY: 88560 711.3882 2042.5284 1991.1019 122.8615 -205924.7318 17762.9726 115.5276 0.0000 34404.4478 -148773.9039 300.4626 -183178.3517 -148677.7260 299.2272 -86.1637 -54.8352 558827.3486 1.9278 2.0396 PRESSURE: 88600 -118.348 153.969 -33.7875 139.489 -229.567 61.5822 -27.4744 176.351 -23.6739 GPRESSURE: 88600 -94.8142 107.781 -47.832 155.513 -136.195 128.243 -79.0254 111.482 -45.2242 PRESSAVG: 88600 -28.3505 68.6324 0.590855 41.4247 7.85901 6.38552 -11.9689 124.997 -71.1977 GPRESSAVG: 88600 -26.5633 69.4405 -4.90934 41.9423 8.92286 7.8425 -11.3275 121.358 -75.2902 TIMING: 88600 CPU: 268.621, 0.00288701/step Wall: 268.621, 0.00288701/step, 0.329921 hours remaining, 205.066406 MB of memory in use. ENERGY: 88600 736.9551 2067.0311 2000.8012 120.6503 -205663.4295 17665.0999 115.3618 0.0000 34281.5432 -148675.9869 299.3892 -182957.5301 -148574.3846 299.2255 -123.8628 -92.0778 559090.4313 -30.5631 -30.9769 PRESSURE: 88640 119.902 -41.932 -182.352 -52.5279 31.8691 16.2001 -139.902 22.3091 -78.6207 GPRESSURE: 88640 189.145 2.49777 -261.553 -29.8458 46.7739 49.9075 -82.6191 15.5429 -56.9903 PRESSAVG: 88640 86.238 -1.53934 -81.3992 -9.56326 -139.696 58.089 -58.1822 120.964 -26.1358 GPRESSAVG: 88640 96.2761 1.47588 -78.8529 -4.18015 -149.224 44.7167 -56.5845 130.658 -26.6677 TIMING: 88640 CPU: 268.737, 0.00288912/step Wall: 268.737, 0.00288912/step, 0.33013 hours remaining, 205.066406 MB of memory in use. ENERGY: 88640 715.7697 2113.0413 1988.6674 119.7960 -205843.3944 17783.4119 106.3545 0.0000 34296.9143 -148719.4393 299.5235 -183016.3536 -148627.3979 299.8131 24.3835 59.6430 558024.7246 -26.5314 -26.5387 PRESSURE: 88680 -91.0131 69.4303 -228.6 137.393 -169.092 40.0788 -162.7 -11.4493 39.8144 GPRESSURE: 88680 -47.1518 -6.56789 -303.761 145.546 -93.6119 -10.4293 -9.87503 -13.464 16.3214 PRESSAVG: 88680 63.5889 75.1223 -50.0061 99.9249 -62.582 -60.0198 2.47421 -89.3888 57.5136 GPRESSAVG: 88680 61.2895 66.4992 -42.939 99.8377 -57.6115 -53.6975 10.8168 -93.7537 56.7342 TIMING: 88680 CPU: 268.852, 0.00289009/step Wall: 268.852, 0.00289009/step, 0.330209 hours remaining, 205.066406 MB of memory in use. ENERGY: 88680 708.8267 2096.1226 1995.6414 112.4418 -206073.1953 17946.9015 109.1780 0.0000 34296.2770 -148807.8063 299.5179 -183104.0833 -148706.6971 300.0143 -73.4302 -41.4808 559100.2320 19.5068 20.1374 PRESSURE: 88720 -29.5609 -132.937 -1.03617 -30.1795 157.894 4.62079 -8.0219 -82.928 -4.92532 GPRESSURE: 88720 27.364 -95.6905 -37.1813 87.5084 177.283 21.6401 -14.5095 -60.1817 15.8518 PRESSAVG: 88720 -112.382 -114.34 -31.0504 -18.0907 130.461 14.2264 -8.64469 -62.594 -47.9708 GPRESSAVG: 88720 -113.946 -112.432 -37.0033 -11.9314 122.038 8.10415 -16.246 -68.1384 -39.3063 TIMING: 88720 CPU: 268.968, 0.00288395/step Wall: 268.968, 0.00288395/step, 0.329475 hours remaining, 205.066406 MB of memory in use. ENERGY: 88720 710.3324 2108.0517 1986.5557 109.5772 -206228.5575 18097.7803 112.2786 0.0000 34345.5597 -148758.4220 299.9483 -183103.9817 -148664.6391 299.8734 41.1360 73.4994 558235.6037 -9.9641 -10.4047 PRESSURE: 88760 271.583 232.379 71.5072 271.874 -0.473628 -123.481 58.1955 -112.755 318.946 GPRESSURE: 88760 359.618 175.409 56.2192 305.554 6.64303 -159.227 3.90267 -136.27 325.781 PRESSAVG: 88760 17.6754 110.824 -40.6306 191.373 -9.07078 -55.4425 -40.1636 -97.5533 -5.49341 GPRESSAVG: 88760 14.7846 112.343 -42.1988 187.039 -2.59496 -51.4793 -39.0969 -91.2225 -8.2813 TIMING: 88760 CPU: 269.085, 0.0029242/step Wall: 269.085, 0.0029242/step, 0.334041 hours remaining, 205.066406 MB of memory in use. ENERGY: 88760 701.3847 2053.7636 1975.8047 107.3396 -206198.6596 18032.5469 118.1508 0.0000 34469.1633 -148740.5062 301.0278 -183209.6695 -148641.1174 299.8473 196.6850 230.6810 556919.2660 1.0371 1.3028 PRESSURE: 88800 -42.3304 -15.21 -144.428 -45.8073 73.8865 -19.8149 -134.956 -6.75732 -83.1636 GPRESSURE: 88800 49.9553 84.491 -146.069 -25.4108 44.2012 29.5908 -134.84 62.3708 -56.0857 PRESSAVG: 88800 10.6993 99.7953 16.5478 102.354 -52.3143 -53.3285 -1.11901 -27.1332 -13.1559 GPRESSAVG: 88800 10.3603 106.404 23.6968 101.994 -50.5583 -56.8216 -4.69193 -25.8653 -13.9153 TIMING: 88800 CPU: 269.203, 0.00297103/step Wall: 269.203, 0.00297104/step, 0.339358 hours remaining, 205.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 88800 714.7260 2054.0777 1979.6293 119.4822 -206072.8111 17863.0134 112.9778 0.0000 34477.8242 -148751.0804 301.1034 -183228.9047 -148662.6067 299.7009 -17.2025 12.6903 557434.1013 -18.2570 -18.0378 PRESSURE: 88840 -78.3496 155.484 -47.6862 83.202 211.975 57.9123 -10.2947 25.7254 -343.821 GPRESSURE: 88840 -38.6539 82.8537 -159.783 96.481 206.401 13.5704 -9.57999 38.5182 -287.622 PRESSAVG: 88840 -93.5233 99.1154 -139.272 39.63 110.449 16.343 -106.144 20.3274 -27.9407 GPRESSAVG: 88840 -97.2309 91.4623 -147.894 39.1946 110.119 16.6934 -104.887 22.7282 -23.8776 TIMING: 88840 CPU: 269.32, 0.00292099/step Wall: 269.32, 0.00292099/step, 0.333609 hours remaining, 205.066406 MB of memory in use. ENERGY: 88840 698.0166 2109.2962 1982.3829 117.1288 -205895.9883 17792.6385 115.1085 0.0000 34227.9028 -148853.5139 298.9208 -183081.4168 -148752.6637 299.7021 -70.0651 -39.9582 557552.9199 -3.6718 -3.6632 PRESSURE: 88880 -187.361 156.385 -118.843 65.4638 -172.038 -13.4589 -58.4614 -123.87 -47.857 GPRESSURE: 88880 -114.269 140.308 -62.0611 130.716 -175.24 55.5364 -48.0051 -116.947 -26.1961 PRESSAVG: 88880 -94.2806 54.3525 -96.7408 -13.7915 79.2991 52.2668 -43.8269 -16.5389 -39.5518 GPRESSAVG: 88880 -88.3501 50.4379 -95.2508 -20.7338 84.2321 49.1633 -40.4743 -15.322 -51.4434 TIMING: 88880 CPU: 269.435, 0.00287528/step Wall: 269.435, 0.00287529/step, 0.328358 hours remaining, 205.066406 MB of memory in use. ENERGY: 88880 740.3785 2111.2285 1992.8508 124.4504 -205895.6943 17623.8054 108.0887 0.0000 34269.2624 -148925.6298 299.2820 -183194.8922 -148826.8276 299.4324 -135.7518 -105.2351 557510.3570 -18.1778 -18.5205 PRESSURE: 88920 -140.548 220.046 -35.3992 132.625 -37.5427 140.44 -37.967 -57.9736 -141.976 GPRESSURE: 88920 -137.935 132.105 -53.4471 159.293 0.114522 221.443 23.8647 -142.976 -91.3429 PRESSAVG: 88920 -37.3797 95.8133 -9.53322 -5.22931 23.3932 64.5882 29.3652 -97.0371 83.7273 GPRESSAVG: 88920 -35.2095 94.5987 -10.1302 1.67705 11.0978 78.1569 31.6867 -103.966 93.3237 TIMING: 88920 CPU: 269.552, 0.00291369/step Wall: 269.552, 0.00291369/step, 0.332711 hours remaining, 205.066406 MB of memory in use. ENERGY: 88920 749.2111 2112.4867 1987.4880 113.4910 -205873.0042 17621.5191 109.6880 0.0000 34222.9428 -148956.1775 298.8775 -183179.1204 -148860.2988 299.3592 -106.6888 -76.3876 557732.5120 23.2469 23.0706 PRESSURE: 88960 -501.006 -47.0793 23.889 -45.3517 -234.53 96.6383 -76.6577 -114.851 103.809 GPRESSURE: 88960 -467.956 -34.5488 70.4602 53.2725 -182.961 124.172 -74.216 -76.5182 126.262 PRESSAVG: 88960 -103.836 92.6911 -9.62924 52.1526 124.634 125.306 -72.2038 -86.9332 12.9645 GPRESSAVG: 88960 -105.391 105.214 -0.60036 45.7419 129.139 117.985 -74.3127 -81.7374 9.96427 TIMING: 88960 CPU: 269.667, 0.00287354/step Wall: 269.667, 0.00287354/step, 0.328094 hours remaining, 205.066406 MB of memory in use. ENERGY: 88960 742.5846 2084.6659 1984.0570 109.7423 -205665.7884 17527.2389 109.2630 0.0000 34091.7391 -149016.4978 297.7316 -183108.2368 -148911.4134 298.7088 -210.5760 -174.8852 557967.1216 11.2541 11.2375 PRESSURE: 89000 -322.264 -296.064 -21.3089 -199.686 -60.8135 -131.085 -69.0114 -216.626 -32.398 GPRESSURE: 89000 -263.933 -317.323 -54.802 -114.562 -43.7256 -128.012 -75.6793 -297.684 -10.2686 PRESSAVG: 89000 -153.472 -28.4095 91.8188 24.4033 41.6635 -16.3711 11.9762 -176.153 95.532 GPRESSAVG: 89000 -152.251 -22.848 71.091 25.7386 37.2993 -20.5015 16.4471 -173.309 98.1797 TIMING: 89000 CPU: 269.784, 0.00293554/step Wall: 269.784, 0.00293554/step, 0.335141 hours remaining, 205.066406 MB of memory in use. ENERGY: 89000 738.1768 2086.8706 1974.0353 124.4914 -205764.9399 17516.9794 106.5716 0.0000 34136.7315 -149081.0834 298.1246 -183217.8148 -148992.8859 297.6323 -138.4919 -105.9756 557545.8511 -5.4256 -5.5905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE Equilibration.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: 89040 49.1864 147.74 92.3325 254.783 -75.6548 -124.272 75.4859 -64.9762 169.969 GPRESSURE: 89040 52.8548 170.515 125.759 261.667 29.9629 -158.546 66.8286 -134.778 168.932 PRESSAVG: 89040 -124.973 -41.888 4.16443 72.6269 53.6304 -82.9701 -31.3606 -69.8231 47.6615 GPRESSAVG: 89040 -126.747 -49.1019 22.2798 74.1351 62.8455 -81.8507 -45.3698 -75.0333 41.0097 TIMING: 89040 CPU: 269.975, 0.00476578/step Wall: 269.975, 0.00476578/step, 0.54404 hours remaining, 205.066406 MB of memory in use. ENERGY: 89040 688.8458 2071.9073 1984.3726 107.2270 -206212.9466 17854.3309 114.0008 0.0000 34210.6971 -149181.5652 298.7705 -183392.2623 -149087.0827 298.2671 47.8334 83.9167 556711.3005 -7.8938 -7.6305 PRESSURE: 89080 -122.136 -61.2893 -107.927 24.8824 59.1484 -47.8682 -40.5389 -67.8879 135.27 GPRESSURE: 89080 -89.042 -20.2395 -82.6651 -11.2389 97.4443 -83.3889 -114.426 -5.239 165.697 PRESSAVG: 89080 -40.9253 16.1942 -23.0955 113.572 -25.5278 -98.8667 7.93492 -75.5473 124.65 GPRESSAVG: 89080 -44.4263 11.9408 -25.3065 98.208 -27.0457 -96.9667 10.6718 -71.5856 129.679 TIMING: 89080 CPU: 270.09, 0.00288233/step Wall: 270.09, 0.00288233/step, 0.329002 hours remaining, 205.066406 MB of memory in use. ENERGY: 89080 745.8232 2064.1453 1979.7008 122.9245 -206278.3989 17800.7605 120.5647 0.0000 34265.4252 -149179.0548 299.2485 -183444.4800 -149080.9454 298.5556 24.0944 58.0332 555978.1704 19.3989 19.4023 PRESSURE: 89120 -94.6627 63.3535 -130.976 118.446 -111.531 -11.6993 -26.3448 -121.172 -7.57749 GPRESSURE: 89120 0.347084 71.4364 -179.105 103.737 -126.749 -25.4988 -29.8161 -69.9569 0.841002 PRESSAVG: 89120 -14.9425 -60.1466 -156.18 7.44605 40.4499 68.266 -58.8158 8.17184 38.2249 GPRESSAVG: 89120 -13.3691 -59.2683 -163.403 15.4741 31.6259 70.1541 -51.1061 -2.30087 44.7671 TIMING: 89120 CPU: 270.208, 0.00293966/step Wall: 270.208, 0.00293966/step, 0.335513 hours remaining, 205.066406 MB of memory in use. ENERGY: 89120 760.3202 2044.7794 1982.7909 127.1796 -206323.8491 17785.0673 123.1183 0.0000 34421.7684 -149078.8251 300.6139 -183500.5935 -148977.1561 299.4327 -71.2571 -41.8538 556586.4255 21.2441 21.0080 PRESSURE: 89160 -44.8216 -64.7556 60.8211 -63.4081 -329.454 68.406 77.3826 -83.0812 -311.864 GPRESSURE: 89160 -19.5628 -110.795 72.8624 -130.317 -310.031 97.0266 129.162 -73.9749 -265.105 PRESSAVG: 89160 44.1604 63.1083 -11.3844 98.3461 -34.2474 98.7379 57.0863 -57.9724 -12.7158 GPRESSAVG: 89160 41.0087 64.4842 -10.329 103.756 -23.6891 99.5564 62.3712 -57.9995 -21.2624 TIMING: 89160 CPU: 270.323, 0.00289104/step Wall: 270.323, 0.00289104/step, 0.329932 hours remaining, 205.066406 MB of memory in use. ENERGY: 89160 756.5997 2051.4154 1970.2927 116.8602 -205761.1949 17684.9177 111.7082 0.0000 34126.2280 -148943.1730 298.0328 -183069.4010 -148854.6507 299.6374 -228.7133 -198.2329 557913.1169 -0.9343 -1.3143 PRESSURE: 89200 -32.9722 -112.509 64.7134 -106.37 275.672 127.054 65.6512 13.6457 61.7597 GPRESSURE: 89200 14.4945 -109.696 105.832 -115.127 290.663 150.423 36.3996 -27.7913 97.2745 PRESSAVG: 89200 -34.9229 -28.0171 64.0752 -35.9837 -35.6244 163.006 53.6711 36.4812 -54.7037 GPRESSAVG: 89200 -32.6482 -32.5486 64.4994 -35.8594 -39.1122 160.24 45.6913 39.8432 -53.4582 TIMING: 89200 CPU: 270.439, 0.00289235/step Wall: 270.439, 0.00289235/step, 0.33005 hours remaining, 205.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 89200 748.7284 2101.0256 1992.9491 104.5927 -206394.4885 18197.1635 111.0975 0.0000 34187.1299 -148951.8017 298.5647 -183138.9316 -148863.8934 298.9124 101.4866 134.1440 557074.4576 -41.7503 -41.7395 PRESSURE: 89240 -159.868 169.638 36.0593 191.62 -151.878 112.652 52.4383 26.5592 -193.114 GPRESSURE: 89240 -204.021 137.288 -3.74348 185.319 -51.0531 159.982 142.152 12.1339 -162.872 PRESSAVG: 89240 118.74 18.9787 83.6466 37.071 47.4791 97.9371 93.8546 -0.419098 -3.94833 GPRESSAVG: 89240 118.116 14.9252 73.7131 34.6521 46.5779 99.8767 110.585 8.77985 -1.16654 TIMING: 89240 CPU: 270.554, 0.00288484/step Wall: 270.554, 0.00288483/step, 0.32916 hours remaining, 205.066406 MB of memory in use. ENERGY: 89240 767.2231 2086.1656 1977.6952 122.3844 -206021.2105 17773.2813 109.5338 0.0000 34187.9967 -148996.9302 298.5723 -183184.9270 -148899.6085 299.1620 -168.2867 -139.3154 557018.9388 54.0903 54.5092 PRESSURE: 89280 -139.709 -289.918 -98.8838 -325.858 -67.7548 33.4259 -90.6707 -22.4808 -194.798 GPRESSURE: 89280 -63.1745 -253.527 -132.535 -260.204 -35.0456 164.768 -59.5628 -88.7273 -210.228 PRESSAVG: 89280 -58.3335 15.6145 -54.3443 3.73692 96.6618 198.317 -33.6066 142.37 -124.772 GPRESSAVG: 89280 -52.456 28.0084 -44.8994 8.50604 95.8678 194.532 -46.5146 139.222 -130.385 TIMING: 89280 CPU: 270.671, 0.00290942/step Wall: 270.671, 0.00290942/step, 0.331932 hours remaining, 205.066406 MB of memory in use. ENERGY: 89280 760.3699 2069.6644 2008.8681 110.5781 -205734.5065 17623.5100 114.1808 0.0000 34041.6461 -149005.6892 297.2942 -183047.3353 -148901.9759 299.0381 -134.0873 -102.8160 557029.0349 -28.8144 -28.9910 PRESSURE: 89320 27.694 -21.4295 66.0301 -112.201 85.3905 63.1018 56.5462 6.67913 62.5173 GPRESSURE: 89320 93.1672 -82.3101 124.755 -127.991 119.662 -23.2581 38.6979 109.269 60.5308 PRESSAVG: 89320 61.5842 -15.4567 41.6432 -78.8256 52.3533 130.132 30.8989 64.3856 -86.9215 GPRESSAVG: 89320 53.1482 -25.8924 51.5334 -79.8389 59.4283 130.931 26.4594 64.0767 -83.9588 TIMING: 89320 CPU: 270.788, 0.00293377/step Wall: 270.788, 0.00293377/step, 0.334678 hours remaining, 205.066406 MB of memory in use. ENERGY: 89320 713.3566 2123.1072 1964.4110 104.7218 -206090.0848 17926.7400 110.6563 0.0000 34207.6959 -148939.3961 298.7443 -183147.0920 -148848.9055 298.4117 58.5339 91.1200 556302.0176 9.0053 9.5392 PRESSURE: 89360 -48.138 -55.7139 43.449 -96.3565 -250.843 130.416 -9.3566 -15.1066 -39.041 GPRESSURE: 89360 -63.277 -57.5978 75.077 -24.9613 -208.261 99.6614 -35.6639 -13.4449 23.4367 PRESSAVG: 89360 25.5452 -129.603 -58.0456 -192.657 -78.6825 22.4383 -80.5819 -76.9364 92.5665 GPRESSAVG: 89360 30.5914 -125.251 -63.2379 -193.018 -81.0237 27.4136 -82.7771 -77.3783 91.0475 TIMING: 89360 CPU: 270.905, 0.00292847/step Wall: 270.905, 0.00292847/step, 0.33404 hours remaining, 205.066406 MB of memory in use. ENERGY: 89360 737.2407 2104.4021 1950.4711 112.0009 -205785.9338 17578.9756 112.2258 0.0000 34198.8065 -148991.8112 298.6667 -183190.6177 -148893.5654 298.7167 -112.6741 -82.7003 557011.0080 13.1431 13.5384 PRESSURE: 89400 -22.8676 -45.1249 55.4704 -78.3701 -108.394 -1.60866 -54.1514 -94.2143 -0.951984 GPRESSURE: 89400 12.0069 -84.4635 91.3231 -22.7835 -66.7481 -18.096 9.36767 -22.3672 9.50397 PRESSAVG: 89400 -119.392 31.0208 105.325 -8.43286 -63.5538 69.7226 21.6895 -61.5214 93.9589 GPRESSAVG: 89400 -118.683 36.5535 108.679 -9.47484 -67.8093 69.4471 20.7054 -69.1264 97.3271 TIMING: 89400 CPU: 271.021, 0.00290037/step Wall: 271.021, 0.00290037/step, 0.330804 hours remaining, 205.066406 MB of memory in use. ENERGY: 89400 749.6058 2085.0169 1996.4058 114.3802 -205827.0746 17635.3559 106.1542 0.0000 34124.5913 -149015.5646 298.0185 -183140.1559 -148921.6412 298.5731 -44.0713 -15.0791 556947.3058 -29.6623 -29.7216 PRESSURE: 89440 -119.65 -47.1263 54.5275 -36.3277 18.1551 13.0596 -98.6676 39.3292 242.841 GPRESSURE: 89440 -27.4573 -49.6844 35.9902 20.1739 12.1003 91.602 -101.33 -33.2509 258.884 PRESSAVG: 89440 -34.8988 -155.018 191.077 -167.413 -95.1255 -9.54753 58.4555 -28.2634 42.4485 GPRESSAVG: 89440 -35.7699 -158.762 195.031 -172.197 -88.8138 -5.79978 62.9662 -25.4903 37.9189 TIMING: 89440 CPU: 271.137, 0.00289845/step Wall: 271.137, 0.00289845/step, 0.330552 hours remaining, 205.066406 MB of memory in use. ENERGY: 89440 760.6194 2051.3161 1966.2903 128.4201 -206246.7319 17915.0158 111.5032 0.0000 34247.2440 -149066.3230 299.0897 -183313.5670 -148971.5291 299.1739 47.1151 81.1757 555470.6148 -29.1919 -28.8883 PRESSURE: 89480 300.242 -162.702 397.668 -114.56 159.204 114.978 244.318 193.909 446.71 GPRESSURE: 89480 304.982 -79.6351 401.604 -137.587 231.051 175.664 299.65 77.1324 469.437 PRESSAVG: 89480 78.1031 -113.554 93.3834 -79.2849 -123.583 12.5256 -64.293 56.449 224.47 GPRESSAVG: 89480 77.9347 -103.913 86.264 -76.0214 -119.476 2.78418 -65.4464 63.5385 221.117 TIMING: 89480 CPU: 271.255, 0.00293412/step Wall: 271.255, 0.00293413/step, 0.334588 hours remaining, 205.066406 MB of memory in use. ENERGY: 89480 717.5644 2067.8687 1983.1184 111.3395 -206323.1235 18186.0612 109.4755 0.0000 34086.5643 -149061.1315 297.6864 -183147.6958 -148970.3043 298.7177 302.0521 335.1567 555256.0020 59.6633 59.8585 PRESSURE: 89520 -32.8754 133.866 54.6425 205.628 -166.268 -125.005 -69.8077 -48.2744 -227.035 GPRESSURE: 89520 -32.4109 115.311 -18.5916 180.877 -89.9522 -135.576 -23.7432 -42.2566 -191.565 PRESSAVG: 89520 81.6381 -38.8021 146.576 18.0758 31.1384 -41.1454 4.24443 44.2645 -109.175 GPRESSAVG: 89520 83.1972 -37.1191 141.542 8.56886 25.2079 -38.2387 1.59022 36.18 -104.504 TIMING: 89520 CPU: 271.372, 0.002946/step Wall: 271.372, 0.002946/step, 0.33591 hours remaining, 205.066406 MB of memory in use. ENERGY: 89520 730.1238 2059.5802 1985.7706 121.1234 -206104.0464 17688.9483 110.5803 0.0000 34297.2304 -149110.6894 299.5262 -183407.9198 -149010.1655 298.6879 -142.0593 -104.6426 557638.0094 1.2005 1.3004 PRESSURE: 89560 135.756 -142.152 224.771 -58.2347 270.061 -41.5762 168.091 -43.6689 118.793 GPRESSURE: 89560 152.697 -157.306 214.478 14.7741 335.843 -48.4023 220.52 -34.055 131.621 PRESSAVG: 89560 -68.9863 0.690512 150.819 86.4725 122.796 -147.366 73.6947 -111.698 -121.367 GPRESSAVG: 89560 -66.6612 0.171913 147.866 93.2171 116.132 -152.281 78.6433 -105.965 -117.935 TIMING: 89560 CPU: 271.491, 0.00295288/step Wall: 271.491, 0.00295288/step, 0.336661 hours remaining, 205.066406 MB of memory in use. ENERGY: 89560 722.1131 2053.8847 1968.5621 103.9570 -206343.8794 18018.3649 101.5585 0.0000 34320.2215 -149055.2176 299.7270 -183375.4391 -148966.9174 299.7118 174.8698 206.7205 556187.6952 -22.5190 -22.8215 PRESSURE: 89600 4.09268 40.0489 150.344 56.9108 -291.372 37.5299 141.333 -0.209973 -125.392 GPRESSURE: 89600 3.17443 26.8479 224.74 83.9225 -254.149 45.7963 135.313 -12.716 -59.0829 PRESSAVG: 89600 74.9672 19.6454 111.526 63.7518 -35.8971 77.5077 75.6433 62.8547 -18.1561 GPRESSAVG: 89600 67.9342 9.91029 118.203 63.531 -28.8484 68.9202 71.8789 80.1906 -18.2446 TIMING: 89600 CPU: 271.609, 0.00295226/step Wall: 271.609, 0.00295226/step, 0.336558 hours remaining, 205.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 89600 757.2660 2073.2181 1965.8919 118.3281 -205628.5860 17565.1413 106.2787 0.0000 33990.4686 -149051.9932 296.8472 -183042.4619 -148960.3871 298.4103 -137.5573 -103.3526 557350.6801 6.9714 6.9471 PRESSURE: 89640 -256.706 73.258 -191.166 68.481 -117.88 -37.4395 -167.058 -137.247 -173.145 GPRESSURE: 89640 -193.614 117.34 -133.479 2.10313 -109.701 -121.507 -90.9005 -70.3793 -158.108 PRESSAVG: 89640 49.6303 -27.2305 -55.2622 -23.6818 -128.515 79.3196 -53.8018 2.48597 -35.8748 GPRESSAVG: 89640 50.6054 -19.9531 -52.5312 -16.462 -134.155 84.9372 -54.9658 -7.2721 -32.266 TIMING: 89640 CPU: 271.726, 0.00294693/step Wall: 271.726, 0.00294693/step, 0.335918 hours remaining, 205.066406 MB of memory in use. ENERGY: 89640 762.8056 2043.6760 1975.4897 119.7008 -205865.7658 17615.7298 107.2814 0.0000 34249.0484 -148992.0343 299.1055 -183241.0827 -148899.6850 298.0799 -182.5769 -153.8076 557379.7310 -38.2531 -38.6053 PRESSURE: 89680 -281.839 5.36838 -225.462 -17.7207 -240.407 114.272 -170.665 87.8084 -13.2998 GPRESSURE: 89680 -294.176 49.0625 -241.082 -86.0086 -183.886 91.1109 -241.328 29.8756 42.42 PRESSAVG: 89680 86.6238 119.274 -148.67 105.927 30.6762 115.154 -99.3999 55.3076 -89.6586 GPRESSAVG: 89680 90.3166 111.486 -157.018 109.286 34.4859 120.127 -93.8462 45.4891 -97.6757 TIMING: 89680 CPU: 271.844, 0.002945/step Wall: 271.844, 0.002945/step, 0.335664 hours remaining, 205.066406 MB of memory in use. ENERGY: 89680 679.4999 2110.4202 1980.8682 117.3934 -205414.3993 17298.4687 115.2783 0.0000 34107.4659 -149005.0046 297.8690 -183112.4705 -148908.9592 298.3747 -178.5151 -145.2139 558122.5608 9.2138 9.0423 PRESSURE: 89720 -362.562 107.758 37.2013 47.1055 -110.027 -5.32789 119.925 64.2833 -152.381 GPRESSURE: 89720 -294.272 93.6227 99.4316 71.5385 -75.3942 3.902 139.356 30.8459 -149.316 PRESSAVG: 89720 -263.884 17.8598 -56.9457 -26.6351 59.7988 18.7542 5.46676 49.2009 106.929 GPRESSAVG: 89720 -269.723 26.0329 -42.8093 -33.9378 60.3923 19.802 3.21375 46.7276 111.258 TIMING: 89720 CPU: 271.962, 0.0029513/step Wall: 271.962, 0.0029513/step, 0.336349 hours remaining, 205.066406 MB of memory in use. ENERGY: 89720 736.5211 2106.7588 1975.3532 114.0604 -205676.4875 17435.2584 117.5284 0.0000 34187.8287 -149003.1785 298.5708 -183191.0073 -148906.2575 298.9285 -208.3234 -172.9939 557484.4505 -32.3852 -32.6910 PRESSURE: 89760 -33.8876 201.732 -97.2941 97.418 283.516 -149.496 20.736 -112.626 -111.619 GPRESSURE: 89760 -46.1596 213.56 -211.721 48.9377 390.538 -192.793 -61.7039 -161.255 -103.706 PRESSAVG: 89760 -142.332 180.019 -30.6379 100.165 167.916 -93.7642 82.4768 -34.7257 -80.9781 GPRESSAVG: 89760 -139.556 184.121 -37.485 98.9497 167.753 -88.8752 75.7738 -37.0902 -83.0856 TIMING: 89760 CPU: 272.078, 0.00288281/step Wall: 272.078, 0.00288281/step, 0.328512 hours remaining, 205.066406 MB of memory in use. ENERGY: 89760 721.0453 2073.3661 2009.4833 97.1640 -206185.8995 17909.7026 115.7022 0.0000 34256.4103 -149003.0259 299.1698 -183259.4362 -148914.7248 299.6398 46.0033 80.2241 557182.0562 -18.4647 -18.2964 PRESSURE: 89800 -13.9062 119.302 -155.532 20.9615 33.5192 68.0494 -170.832 62.0149 41.5262 GPRESSURE: 89800 102.886 98.9666 -144.086 25.8134 55.186 5.74008 -196.293 71.5415 14.6191 PRESSAVG: 89800 -17.6577 92.4556 -11.954 -15.7208 171.046 46.8016 44.3354 80.6838 -113.435 GPRESSAVG: 89800 -12.7951 81.0602 -19.3325 -15.6984 170.053 38.7215 59.1725 91.677 -115.758 TIMING: 89800 CPU: 272.194, 0.0029145/step Wall: 272.194, 0.0029145/step, 0.332092 hours remaining, 205.066406 MB of memory in use. ENERGY: 89800 735.8721 2067.7934 2008.0773 111.2269 -206478.4942 18033.8637 117.7676 0.0000 34350.4926 -149053.4006 299.9914 -183403.8932 -148953.4581 299.5695 20.3797 57.5638 557600.3908 13.3177 13.8334 PRESSURE: 89840 -216.186 24.2619 8.53461 -23.5076 -192.539 31.7967 -38.8847 -89.7912 -331.161 GPRESSURE: 89840 -157.463 92.2623 -34.0544 -79.5853 -167.391 51.702 -76.5551 -146.122 -304.026 PRESSAVG: 89840 43.1543 101.614 -21.3764 35.0728 -41.3588 -37.7286 -68.3568 -110.516 -55.3859 GPRESSAVG: 89840 39.3978 110.847 -25.1922 35.1303 -40.9161 -26.8283 -75.6556 -124.783 -52.4472 TIMING: 89840 CPU: 272.313, 0.00296967/step Wall: 272.313, 0.00296967/step, 0.338344 hours remaining, 205.066406 MB of memory in use. ENERGY: 89840 738.6414 2055.2948 1976.0519 114.6580 -205979.5126 17684.7192 117.3985 0.0000 34152.1255 -149140.6233 298.2590 -183292.7488 -149039.5985 299.2329 -246.6285 -209.6267 560056.4255 -17.8635 -17.9885 PRESSURE: 89880 -315.873 -105.48 110.721 -74.0672 156.604 39.5139 76.3589 -55.3378 177.588 GPRESSURE: 89880 -211.344 -158.37 78.1999 -74.0694 163.717 44.9452 122.175 -54.6953 163.685 PRESSAVG: 89880 -109.312 -11.0064 74.5369 -19.4281 -80.6432 55.2831 35.3433 -81.6425 21.6204 GPRESSAVG: 89880 -108.509 -22.7249 81.8217 -10.4022 -77.6619 53.7789 34.4086 -73.0098 17.6082 TIMING: 89880 CPU: 272.431, 0.00295557/step Wall: 272.431, 0.00295558/step, 0.336706 hours remaining, 205.066406 MB of memory in use. ENERGY: 89880 727.8079 2103.4579 1974.2001 107.2698 -206249.6291 18107.5795 114.8292 0.0000 33997.9788 -149116.5059 296.9128 -183114.4847 -149017.5841 297.4146 6.1066 38.6859 559280.0788 -56.1116 -56.1875 PRESSURE: 89920 -10.6004 186.151 31.5645 199.679 -97.5236 63.3467 118.522 -0.102902 57.7572 GPRESSURE: 89920 -17.6753 162.783 -0.29254 274.972 -65.7141 23.7572 174.226 -30.6323 123.697 PRESSAVG: 89920 -53.7276 82.2811 10.4484 110.981 80.1404 47.9152 29.6831 -21.2245 113.7 GPRESSAVG: 89920 -56.2737 82.2984 11.0251 107.955 79.302 34.959 32.354 -15.8446 116.798 TIMING: 89920 CPU: 272.55, 0.00295958/step Wall: 272.55, 0.00295958/step, 0.337129 hours remaining, 205.066406 MB of memory in use. ENERGY: 89920 747.4822 2122.0156 1985.9403 114.7141 -205928.4936 17824.0469 110.8108 0.0000 33973.1818 -149050.3018 296.6962 -183023.4836 -148961.1037 298.7787 -16.7889 13.4360 559706.1603 46.7042 46.6087 PRESSURE: 89960 51.5866 0.673052 85.7569 37.3517 191.698 162.969 85.0939 120.037 48.8096 GPRESSURE: 89960 97.8737 -79.0003 123.764 97.3538 180.357 264.23 30.8344 10.9556 102.295 PRESSAVG: 89960 -73.16 -16.9619 59.4521 8.76907 -92.7781 127.573 114.176 68.3143 37.7722 GPRESSAVG: 89960 -76.6286 -10.7729 58.7079 1.36627 -89.0117 137.121 113.915 63.3779 37.7735 TIMING: 89960 CPU: 272.667, 0.00293339/step Wall: 272.667, 0.00293339/step, 0.334113 hours remaining, 205.066406 MB of memory in use. ENERGY: 89960 747.5704 2081.1396 1992.3515 120.7137 -206526.3521 18124.1037 112.3520 0.0000 34294.1092 -149054.0120 299.4990 -183348.1212 -148959.8396 298.8957 97.3647 126.8419 558599.1915 -42.7220 -42.6223 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90000 64.0602 -72.8318 84.6537 6.39141 65.3998 5.17739 60.6523 -22.0255 -153.959 GPRESSURE: 90000 72.7684 -56.3334 123.444 -1.18561 66.3355 24.4458 32.8293 -69.7701 -75.6635 PRESSAVG: 90000 -111.285 -101.787 21.8012 -45.3241 94.5483 33.5168 11.5737 3.91617 36.8162 GPRESSAVG: 90000 -104.489 -104.458 29.3465 -35.2625 84.9888 33.8199 3.65733 8.35166 40.2047 TIMING: 90000 CPU: 272.893, 0.00565495/step Wall: 272.893, 0.00565495/step, 0.644036 hours remaining, 205.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 684.2653 2083.0691 1988.4520 116.8896 -206294.4134 17879.8584 114.5932 0.0000 34443.9862 -148983.2997 300.8079 -183427.2859 -148888.2874 299.9849 -8.1664 21.1468 558862.4319 6.6932 6.9016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 PRESSURE: 90040 -417.619 -29.1532 -4.20517 18.7463 -223.702 -2.71762 -34.0433 10.2899 -62.931 GPRESSURE: 90040 -364.921 -75.1496 -21.4892 111.355 -254.254 -7.45302 -69.8979 37.6581 7.03829 PRESSAVG: 90040 -35.9327 -66.0526 113.471 -4.98993 -98.781 -10.394 93.6544 -11.0347 57.2127 GPRESSAVG: 90040 -37.217 -68.0826 103.782 -5.19874 -94.0444 -18.7527 94.889 -16.7756 53.4636 TIMING: 90040 CPU: 273.05, 0.00391082/step Wall: 273.05, 0.00391082/step, 0.445355 hours remaining, 205.125000 MB of memory in use. ENERGY: 90040 732.7235 2105.6757 2007.7840 131.3867 -205994.7379 17674.0576 111.6184 0.0000 34327.2395 -148904.2525 299.7883 -183231.4920 -148808.8045 299.3756 -234.7507 -204.0455 559263.2518 -25.8336 -25.9326 PRESSURE: 90080 -87.8024 36.8236 40.686 26.1764 -164.648 21.5934 -129.483 -11.9337 30.0715 GPRESSURE: 90080 -72.3625 95.7502 34.1023 -45.6669 -123.952 42.6657 -54.0738 -22.4418 65.8286 PRESSAVG: 90080 -38.795 33.5729 59.379 57.257 -171.847 -49.6759 -47.7201 -58.2016 159.527 GPRESSAVG: 90080 -40.4134 40.6918 66.1563 54.189 -171.129 -43.7551 -45.7222 -54.8257 160.87 TIMING: 90080 CPU: 273.167, 0.00294571/step Wall: 273.167, 0.00294571/step, 0.335418 hours remaining, 205.125000 MB of memory in use. ENERGY: 90080 661.8425 2093.2266 1996.0448 114.4678 -205883.6711 17689.4996 119.2431 0.0000 34414.0057 -148795.3409 300.5461 -183209.3467 -148692.3087 299.2737 -74.1264 -43.4954 559129.2455 -17.0384 -16.8909 PRESSURE: 90120 110.099 198.866 158.971 131.563 -119.655 -9.44669 8.27803 -69.7972 17.2509 GPRESSURE: 90120 147.836 200.353 127.418 114.904 -93.506 -4.78634 7.72635 -7.66654 41.3654 PRESSAVG: 90120 -63.2325 40.2566 83.8697 -6.59966 -91.218 12.1738 -94.7429 -32.909 60.4018 GPRESSAVG: 90120 -58.2794 30.8742 74.7702 -4.60303 -92.5335 8.17608 -82.7451 -29.6403 55.9102 TIMING: 90120 CPU: 273.285, 0.00293312/step Wall: 273.285, 0.00293313/step, 0.333953 hours remaining, 205.125000 MB of memory in use. ENERGY: 90120 745.3457 2061.3621 2008.7739 111.0464 -206063.8351 17922.1348 136.4681 0.0000 34325.6639 -148753.0403 299.7746 -183078.7042 -148652.6317 299.0050 2.5651 31.8985 558245.8307 -31.3496 -31.6343 PRESSURE: 90160 35.9895 -107.365 111.303 -173.24 -358.996 205.251 118.964 92.4389 247.335 GPRESSURE: 90160 109.867 -65.9703 150.77 -167.889 -347.407 237.623 61.7855 72.4831 256.443 PRESSAVG: 90160 87.3605 38.0723 91.1606 -34.7481 -208.462 11.2796 18.2982 -73.7378 151.87 GPRESSAVG: 90160 93.2817 41.2148 100.551 -41.3204 -215.204 9.61561 6.58747 -83.2124 151.469 TIMING: 90160 CPU: 273.401, 0.00290171/step Wall: 273.401, 0.00290171/step, 0.330343 hours remaining, 205.125000 MB of memory in use. ENERGY: 90160 719.4880 2049.2375 2017.6477 104.0529 -206021.5223 17871.9484 140.6703 0.0000 34378.3208 -148740.1567 300.2344 -183118.4775 -148643.2190 299.3900 -25.2238 6.3012 558802.0725 10.2563 9.8492 PRESSURE: 90200 -103.442 -201.342 1.81692 -235.042 -170.718 200.388 166.781 64.7788 206.88 GPRESSURE: 90200 -114.744 -182.821 18.7768 -175.399 -95.6784 58.8221 82.6026 171.321 243.332 PRESSAVG: 90200 23.4136 -64.0162 -98.6451 -116.174 -141.861 159.989 8.61198 27.3516 181.757 GPRESSAVG: 90200 13.0589 -64.767 -111.661 -111.454 -136.001 155.993 11.4425 34.6491 186.54 TIMING: 90200 CPU: 273.518, 0.00293073/step Wall: 273.518, 0.00293074/step, 0.333615 hours remaining, 205.125000 MB of memory in use. ENERGY: 90200 763.2426 2037.4146 1999.7208 121.1196 -205797.6928 17705.8643 125.0206 0.0000 34314.6181 -148730.6921 299.6781 -183045.3101 -148630.8655 299.4558 -22.4265 10.9702 559332.3565 21.1031 21.1991 PRESSURE: 90240 -100.737 -69.1917 -380.092 -46.0348 26.3429 65.4622 -148.351 -3.56352 -97.6138 GPRESSURE: 90240 -57.2263 -141.474 -451.549 15.4346 25.4082 16.2233 -101.641 79.685 -44.1814 PRESSAVG: 90240 -12.3636 52.6072 -270.285 42.645 94.4891 186.692 -58.42 78.3777 -45.4315 GPRESSAVG: 90240 -13.9842 48.5452 -258.139 43.2273 96.2854 196.907 -54.1113 84.13 -46.0677 TIMING: 90240 CPU: 273.636, 0.00294205/step Wall: 273.636, 0.00294205/step, 0.334871 hours remaining, 205.125000 MB of memory in use. ENERGY: 90240 720.1922 2083.5569 1978.2162 106.7788 -205774.9627 17669.6337 114.9313 0.0000 34314.2415 -148787.4119 299.6748 -183101.6534 -148690.3954 299.4593 -57.3361 -25.3332 558441.5229 12.2313 12.0779 PRESSURE: 90280 20.7825 -48.6089 -150.386 -28.1191 123.551 82.2492 -21.6459 137.584 105.752 GPRESSURE: 90280 -0.315004 -62.0217 -161.844 51.593 146.244 143.22 59.6205 131.71 204.47 PRESSAVG: 90280 -56.5626 -18.5773 -174.898 14.6211 -65.1605 204.277 8.27978 195.927 61.9985 GPRESSAVG: 90280 -53.6838 -8.01617 -182.303 18.6501 -71.9982 194.952 4.36984 193.396 64.9763 TIMING: 90280 CPU: 273.753, 0.00292525/step Wall: 273.753, 0.00292525/step, 0.332926 hours remaining, 205.125000 MB of memory in use. ENERGY: 90280 722.3743 2065.9598 1971.0436 115.0042 -205955.7107 17717.6573 108.8314 0.0000 34339.5770 -148915.2631 299.8961 -183254.8401 -148818.1810 299.2047 83.3618 116.7997 558142.0002 -19.9082 -20.2352 PRESSURE: 90320 -34.397 108.659 100.638 106.058 -5.28851 -60.7798 82.0694 15.8026 -22.8177 GPRESSURE: 90320 -7.72523 23.7127 124.485 160.845 -13.131 -91.8068 48.3522 24.5927 48.5936 PRESSAVG: 90320 -21.6509 62.0962 -66.6595 70.0802 10.2436 -22.3148 -9.91893 54.0482 -6.21824 GPRESSAVG: 90320 -21.1976 53.3983 -65.0129 73.5143 12.9069 -13.1405 -6.19323 47.4267 -10.8832 TIMING: 90320 CPU: 273.869, 0.00291777/step Wall: 273.869, 0.00291777/step, 0.332042 hours remaining, 205.125000 MB of memory in use. ENERGY: 90320 698.6118 2094.2633 1973.0768 119.6533 -205784.5147 17671.3146 111.3649 0.0000 34209.6667 -148906.5632 298.7615 -183116.2299 -148806.0465 298.8143 -20.8344 9.2458 558365.1217 -5.8752 -6.3913 PRESSURE: 90360 -107.123 -93.7346 203.771 -91.5024 -76.6477 -45.7614 23.6541 16.2654 -166.607 GPRESSURE: 90360 -99.0705 -102.712 201.256 -42.0205 -82.7862 -54.1592 39.6442 90.3036 -67.7518 PRESSAVG: 90360 -57.2406 32.0268 174.096 37.1968 -2.95055 -135.387 52.3967 -60.7285 16.2032 GPRESSAVG: 90360 -51.7905 35.8348 181.733 26.5107 -2.38775 -134.767 52.1928 -57.1509 11.7982 TIMING: 90360 CPU: 273.986, 0.00292259/step Wall: 273.986, 0.00292259/step, 0.332559 hours remaining, 205.125000 MB of memory in use. ENERGY: 90360 697.7661 2101.8268 1979.1345 126.5308 -206221.0755 17696.7747 119.1304 0.0000 34590.9904 -148908.9216 302.0917 -183499.9121 -148801.6350 299.3633 -116.7927 -83.2029 557580.0312 -14.6627 -14.1267 PRESSURE: 90400 -46.7042 22.0292 126.085 24.3462 -207.859 -54.36 -32.1923 -87.6166 -262.558 GPRESSURE: 90400 -35.7593 17.046 210.533 52.4348 -196.894 -144.203 -103.626 -80.18 -184.29 PRESSAVG: 90400 5.07235 39.5653 159.767 33.8999 21.1697 -42.0403 -13.2524 -32.1738 -111.734 GPRESSAVG: 90400 -0.923095 33.7615 163.241 40.5357 22.029 -46.1998 -23.1976 -21.4684 -104.952 TIMING: 90400 CPU: 274.103, 0.0029282/step Wall: 274.103, 0.0029282/step, 0.333164 hours remaining, 205.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90400 739.2693 2070.0007 2003.5795 101.1868 -206149.3261 17797.6097 117.3948 0.0000 34439.0440 -148881.2414 300.7647 -183320.2854 -148779.7309 299.2627 -172.3738 -138.9810 557726.4081 -28.4974 -27.9486 PRESSURE: 90440 -5.10095 -14.1751 163.851 39.9959 -116.114 158.571 79.8473 94.8876 -223.053 GPRESSURE: 90440 -11.2803 -38.789 252.634 10.3061 -91.6662 146.852 18.566 174.206 -135.624 PRESSAVG: 90440 -5.32852 136.169 94.4566 170.641 44.4329 76.3511 -27.5781 15.9245 49.2647 GPRESSAVG: 90440 -1.64568 153.395 89.3863 164.197 43.828 73.6059 -24.8841 10.386 45.7365 TIMING: 90440 CPU: 274.219, 0.00288766/step Wall: 274.219, 0.00288766/step, 0.328519 hours remaining, 205.125000 MB of memory in use. ENERGY: 90440 762.3942 2024.3928 1996.5097 112.6412 -206045.5593 17789.7390 113.7008 0.0000 34443.7210 -148802.4605 300.8056 -183246.1815 -148706.9922 300.4436 -114.7559 -79.5234 556917.8435 29.4564 29.3063 PRESSURE: 90480 288.726 280.044 -104.638 323.742 -83.0194 68.4023 -101.57 42.0765 36.3686 GPRESSURE: 90480 273.08 334.642 -122.605 264.211 -65.4965 38.6702 -105.748 59.8624 120.135 PRESSAVG: 90480 63.7645 -2.24784 11.3552 42.4482 21.2514 164.055 -23.4246 127.133 -36.247 GPRESSAVG: 90480 61.8431 -8.86305 13.9679 43.9679 19.1006 168.414 -20.7764 125.123 -33.5194 TIMING: 90480 CPU: 274.335, 0.00289312/step Wall: 274.335, 0.00289312/step, 0.329109 hours remaining, 205.125000 MB of memory in use. ENERGY: 90480 749.8846 2061.1853 1999.5461 115.4957 -206116.0302 17991.4256 124.5983 0.0000 34215.4442 -148858.4505 298.8120 -183073.8947 -148766.6431 300.3857 80.6918 109.2394 556286.1465 16.2563 15.8081 PRESSURE: 90520 271.884 -235.932 33.3788 -155.876 -93.8405 -74.5484 17.051 -66.7987 -57.6916 GPRESSURE: 90520 253.736 -137.816 2.53591 -105.811 -35.3682 -119.954 -13.3358 -131.282 2.35583 PRESSAVG: 90520 120.65 80.2904 -9.18964 144.258 -63.984 30.0169 -7.77608 20.3005 32.9011 GPRESSAVG: 90520 122.58 73.6728 -14.8361 154.221 -65.3782 35.1674 -8.10327 12.6839 31.231 TIMING: 90520 CPU: 274.451, 0.00290408/step Wall: 274.451, 0.00290408/step, 0.330323 hours remaining, 205.125000 MB of memory in use. ENERGY: 90520 721.5984 2123.8237 1988.6222 103.2575 -206125.5969 17922.6688 124.4932 0.0000 34235.2801 -148905.8530 298.9852 -183141.1331 -148815.1010 300.4197 40.1172 73.5745 556938.7708 29.8558 29.4778 PRESSURE: 90560 -232.485 -144.441 161.508 -94.842 -14.388 -24.4077 189.301 -66.0759 -52.9791 GPRESSURE: 90560 -146.44 -73.5758 196.937 -182.273 -27.4225 72.6479 140.319 -75.6657 -18.2326 PRESSAVG: 90560 46.9853 -104.576 55.3776 -39.3801 -45.4901 1.8328 64.9406 -12.011 -13.1613 GPRESSAVG: 90560 42.2496 -94.4234 64.2781 -45.2 -46.5885 4.33381 63.968 -13.2409 -7.1869 TIMING: 90560 CPU: 274.567, 0.00291459/step Wall: 274.567, 0.00291459/step, 0.331486 hours remaining, 205.125000 MB of memory in use. ENERGY: 90560 741.9220 2076.6618 1986.5357 105.8133 -205754.3098 17570.3553 119.5116 0.0000 34336.5519 -148816.9584 299.8696 -183153.5103 -148715.8203 300.1854 -99.9506 -64.0318 556460.3863 -3.8887 -3.8419 PRESSURE: 90600 7.22581 157.873 186.963 156.277 142.038 108.612 179.73 69.9992 -262.109 GPRESSURE: 90600 35.9774 132.345 249.344 180.698 204.829 90.7339 130.768 -17.8985 -256.326 PRESSAVG: 90600 37.124 -55.0177 110.352 -35.924 122.463 71.9217 118.445 30.5998 -211.863 GPRESSAVG: 90600 39.0034 -68.7556 98.4041 -32.1451 129.016 73.833 125.099 28.7976 -220.45 TIMING: 90600 CPU: 274.683, 0.00289078/step Wall: 274.683, 0.00289078/step, 0.328746 hours remaining, 205.125000 MB of memory in use. ENERGY: 90600 743.4945 2082.4166 1983.4847 119.5827 -205894.0658 17708.8054 123.6128 0.0000 34361.0242 -148771.6449 300.0834 -183132.6692 -148675.2948 299.2596 -37.6148 -5.1731 556534.7186 -17.4253 -17.4768 PRESSURE: 90640 34.8465 -124.309 89.0575 -127.591 198.842 56.6155 95.5823 -30.5912 12.4647 GPRESSURE: 90640 40.0666 -82.3508 138.472 -109.295 204.17 33.4401 75.3708 62.2202 95.0978 PRESSAVG: 90640 73.5315 9.05945 77.3453 7.48667 67.3832 55.5785 75.7438 -13.7237 -106.705 GPRESSAVG: 90640 72.9296 12.5884 81.5145 6.63132 61.8216 43.8206 72.3788 -7.49552 -100.779 TIMING: 90640 CPU: 274.8, 0.00291639/step Wall: 274.8, 0.00291639/step, 0.331626 hours remaining, 205.125000 MB of memory in use. ENERGY: 90640 694.0878 2049.5461 1990.5442 114.4427 -205843.0202 17840.4286 119.4208 0.0000 34202.8186 -148831.7313 298.7017 -183034.5499 -148727.0977 299.5394 82.0509 113.1116 556764.8315 11.4031 11.3241 PRESSURE: 90680 -185.632 135.969 -203.17 120.045 213.464 35.7986 -210.674 -39.7878 -287.551 GPRESSURE: 90680 -157.367 142.392 -189.155 80.2957 244.087 -66.4329 -151.794 2.60116 -253.192 PRESSAVG: 90680 0.985177 -20.465 -4.65631 -29.0935 216.235 88.1768 1.2675 5.77406 -194.108 GPRESSAVG: 90680 3.3958 -17.306 -3.50185 -50.1847 216.244 91.6064 -2.40489 1.67879 -197.453 TIMING: 90680 CPU: 274.916, 0.00291656/step Wall: 274.916, 0.00291656/step, 0.331613 hours remaining, 205.125000 MB of memory in use. ENERGY: 90680 756.8271 2082.2193 1980.7495 120.9986 -205683.2391 17597.0656 108.4589 0.0000 34224.6566 -148812.2635 298.8924 -183036.9201 -148722.2873 299.1153 -86.5728 -55.4907 557141.0485 7.7040 7.3956 PRESSURE: 90720 188.51 -96.568 -99.0657 -77.6693 83.8064 80.8798 -76.1853 71.8078 -131.248 GPRESSURE: 90720 237.426 -18.6201 -20.9356 -106.712 29.7792 169.675 -108.756 129.869 -11.0134 PRESSAVG: 90720 40.7857 37.5696 -138.066 39.6313 73.0595 58.5916 -131.812 12.1789 -180.601 GPRESSAVG: 90720 37.1883 34.9983 -139.703 55.4419 74.2401 57.1844 -126.039 18.2723 -178.84 TIMING: 90720 CPU: 275.032, 0.00288959/step Wall: 275.032, 0.00288959/step, 0.328514 hours remaining, 205.125000 MB of memory in use. ENERGY: 90720 726.2359 2074.4415 1960.1017 129.1136 -206014.7598 17884.7423 120.3059 0.0000 34296.4050 -148823.4141 299.5190 -183119.8191 -148732.6378 299.8373 47.0227 85.3972 557307.9299 -22.2519 -22.4706 PRESSURE: 90760 -9.54454 46.7984 -71.0973 84.8545 -159.289 15.892 35.3247 34.2608 -103.138 GPRESSURE: 90760 6.10896 72.7285 -138.097 78.1058 -80.9544 -69.7761 62.1184 133.101 -91.647 PRESSAVG: 90760 119.654 -27.2247 -49.1918 2.01428 6.91772 139.986 22.8098 137.305 50.7459 GPRESSAVG: 90760 121.162 -18.2902 -46.2349 -11.0062 11.8007 138.281 13.6104 137.321 44.0245 TIMING: 90760 CPU: 275.148, 0.00290941/step Wall: 275.148, 0.00290941/step, 0.330735 hours remaining, 205.125000 MB of memory in use. ENERGY: 90760 757.7741 2078.6169 1985.2223 93.4111 -205965.4581 17766.6120 118.7879 0.0000 34294.9895 -148870.0441 299.5067 -183165.0337 -148774.0801 300.1937 -90.6571 -55.4975 557540.4879 59.1060 58.9958 PRESSURE: 90800 201.52 85.96 -57.0549 93.8828 158.138 187.276 11.7701 230.705 -241.447 GPRESSURE: 90800 240.038 90.0925 -62.2178 124.114 135.912 171.706 59.4884 167.573 -160.007 PRESSAVG: 90800 40.9567 2.6023 -46.6035 24.7357 -66.4671 41.9695 34.8369 89.4059 -33.6776 GPRESSAVG: 90800 44.0689 0.315035 -46.9153 42.4758 -67.4556 39.0511 46.4059 89.73 -35.8261 TIMING: 90800 CPU: 275.265, 0.00291714/step Wall: 275.265, 0.00291714/step, 0.331581 hours remaining, 205.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90800 765.3011 2088.9608 2001.2323 116.7096 -206158.2840 18002.9723 112.1421 0.0000 34259.4500 -148811.5160 299.1963 -183070.9660 -148716.5717 299.8996 39.4035 71.9809 556352.8204 -19.7293 -19.7376 PRESSURE: 90840 3.75751 -11.3764 -99.5361 33.1319 -72.144 73.4097 -48.4457 56.1733 84.6942 GPRESSURE: 90840 54.3421 -87.9477 -102.941 146.657 -52.8871 8.31189 -87.7816 85.5506 125.176 PRESSAVG: 90840 87.5982 18.6132 -39.2796 34.9907 -74.368 0.683623 15.523 1.2477 27.8903 GPRESSAVG: 90840 81.8739 21.9809 -35.0989 22.0758 -76.4715 9.40075 5.38853 -7.51037 35.5935 TIMING: 90840 CPU: 275.383, 0.00294697/step Wall: 275.383, 0.00294697/step, 0.33494 hours remaining, 205.125000 MB of memory in use. ENERGY: 90840 710.2257 2099.2397 1961.0415 120.7398 -206132.6113 17910.1501 118.4404 0.0000 34341.4271 -148871.3470 299.9122 -183212.7741 -148783.7172 299.8989 5.4359 42.2102 556139.2742 13.7068 13.6653 PRESSURE: 90880 -82.372 24.071 9.07118 49.5263 -156.048 90.8431 65.9365 38.3886 -19.7033 GPRESSURE: 90880 -63.2706 -10.9996 -8.35281 72.1496 -143.914 76.8549 104.24 -21.7014 45.5413 PRESSAVG: 90880 145.701 -47.7892 -71.1079 -5.62788 -57.1966 105.681 -15.2321 92.6265 -43.891 GPRESSAVG: 90880 154.916 -50.7384 -66.5703 -4.67012 -57.4298 99.2576 -20.7219 93.7941 -54.3739 TIMING: 90880 CPU: 275.5, 0.00291547/step Wall: 275.5, 0.00291547/step, 0.331327 hours remaining, 205.125000 MB of memory in use. ENERGY: 90880 731.1918 2090.5137 1966.3660 106.1951 -206056.8388 17803.9177 126.7488 0.0000 34373.6976 -148858.2081 300.1941 -183231.9057 -148760.5090 299.0273 -86.0412 -53.8811 557577.7861 14.8712 14.3707 PRESSURE: 90920 217.453 -68.6808 -143.624 -78.0355 169.555 111.229 -38.8369 -21.3053 -146.025 GPRESSURE: 90920 268.651 -122.714 -129.263 -146.315 190.679 151.336 23.0349 -40.062 -108.411 PRESSAVG: 90920 44.7017 41.2367 -102.838 48.1654 126.193 24.7287 -27.8451 -70.2837 -77.4095 GPRESSAVG: 90920 35.9145 42.8404 -105.15 45.004 129.117 30.889 -16.9973 -68.7062 -70.6778 TIMING: 90920 CPU: 275.617, 0.00292551/step Wall: 275.617, 0.00292551/step, 0.332436 hours remaining, 205.125000 MB of memory in use. ENERGY: 90920 773.6691 2139.3273 1981.1715 119.5654 -206416.2755 18144.8216 119.8763 0.0000 34178.4163 -148959.4280 298.4886 -183137.8443 -148865.9211 299.6001 80.3275 116.9728 556903.7599 31.1617 31.4514 PRESSURE: 90960 40.6956 21.47 -295.156 -26.6841 29.9934 -14.6169 -197.468 -176.02 -94.5266 GPRESSURE: 90960 68.4565 13.8713 -305.342 18.6822 45.3145 -19.2979 -130.028 -141.836 -40.924 PRESSAVG: 90960 -12.3695 37.4914 -210.013 3.13842 84.6646 104.472 -94.5651 -40.2951 -127.846 GPRESSAVG: 90960 -10.6983 40.8116 -213.842 9.70844 82.201 103.77 -102.272 -39.8229 -126.877 TIMING: 90960 CPU: 275.734, 0.00293055/step Wall: 275.734, 0.00293055/step, 0.332975 hours remaining, 205.125000 MB of memory in use. ENERGY: 90960 736.3049 2101.3590 1979.5218 108.9735 -206273.0756 17821.6773 109.4686 0.0000 34514.2254 -148901.5449 301.4213 -183415.7703 -148805.2593 299.4054 -7.9458 24.2823 556310.9473 -18.5170 -18.4582 PRESSURE: 91000 4.52029 -56.2689 210.014 -108.54 315.613 107.179 185.102 -50.0485 50.8437 GPRESSURE: 91000 66.6693 11.9819 230.56 -144.756 325.717 168.705 176.762 -48.9312 90.1879 PRESSAVG: 91000 -44.8844 -27.2345 -30.5605 -71.9082 136.694 67.0476 12.1103 -101.546 -102.076 GPRESSAVG: 91000 -43.9216 -45.2682 -30.2072 -55.8135 133.409 67.5701 13.7825 -100.136 -98.7961 TIMING: 91000 CPU: 275.851, 0.00293191/step Wall: 275.851, 0.00293191/step, 0.333097 hours remaining, 205.125000 MB of memory in use. ENERGY: 91000 715.6986 2045.5673 1991.7293 129.4103 -206326.5202 18016.2052 113.3497 0.0000 34430.8981 -148883.6616 300.6936 -183314.5597 -148793.2177 300.0865 123.6588 160.8582 555778.3429 -3.4220 -3.1029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE Equilibration.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 133.255 83.7941 -3.47329 36.2132 40.4296 129.582 -132.54 -76.6947 370.127 GPRESSURE: 91040 62.3548 186.692 21.9956 -54.0361 76.3735 276.413 -240.306 -78.204 498.09 PRESSAVG: 91040 18.3967 127.633 122.055 75.8291 -37.2592 118.291 40.3696 -64.2159 17.524 GPRESSAVG: 91040 17.0047 133.741 113.905 66.8481 -34.8379 119.03 39.915 -58.8917 15.4672 TIMING: 91040 CPU: 276.022, 0.0042679/step Wall: 276.022, 0.0042679/step, 0.484833 hours remaining, 205.125000 MB of memory in use. ENERGY: 91040 744.3749 2074.9810 2010.9202 115.8156 -206449.2426 18049.1123 119.5862 0.0000 34471.0440 -148863.4083 301.0442 -183334.4524 -148762.2766 300.7702 181.2705 212.2728 555772.2543 -0.4462 -0.7886 PRESSURE: 91080 -16.664 -19.5392 -14.6359 -47.1248 -35.8407 -45.1637 -95.158 -177.916 -11.1457 GPRESSURE: 91080 25.3109 -55.091 -26.4899 -109.139 38.2253 14.2605 -7.27586 -195.536 -14.4991 PRESSAVG: 91080 -8.31586 -16.107 1.75942 -57.762 114.747 93.6988 -101.277 -70.3603 112.168 GPRESSAVG: 91080 -2.35062 -14.3976 5.73288 -66.4412 114.941 78.2824 -100.845 -63.4453 106.898 TIMING: 91080 CPU: 276.139, 0.00292541/step Wall: 276.139, 0.00292541/step, 0.332294 hours remaining, 205.125000 MB of memory in use. ENERGY: 91080 721.2740 2091.4270 1978.6345 121.9981 -206048.7234 17604.1318 113.5021 0.0000 34449.4429 -148968.3130 300.8556 -183417.7559 -148860.9027 300.7412 -21.2168 16.3457 556710.3763 72.8666 73.1628 PRESSURE: 91120 -298.381 -97.1294 140.062 -118.1 -236.568 153.228 32.6246 114.885 -484.476 GPRESSURE: 91120 -263.034 -68.4618 140.747 -31.9845 -180.465 218.814 39.985 80.9562 -478.68 PRESSAVG: 91120 2.15486 -86.7087 14.229 -114.389 28.0221 124.388 -85.5906 26.0451 5.59016 GPRESSAVG: 91120 -0.209934 -85.5425 9.9867 -107.568 29.122 133.812 -80.4098 13.3176 5.67514 TIMING: 91120 CPU: 276.256, 0.0029382/step Wall: 276.256, 0.0029382/step, 0.333714 hours remaining, 205.125000 MB of memory in use. ENERGY: 91120 726.8509 2109.8359 2000.4910 107.6050 -205539.4917 17196.9476 114.2354 0.0000 34308.1020 -148975.4240 299.6212 -183283.5260 -148877.0947 300.6057 -339.8085 -307.3929 557067.5451 11.9224 11.5291 PRESSURE: 91160 -224.494 186.344 85.3907 157.027 1.38278 -85.5751 -8.10375 -111.948 -356.703 GPRESSURE: 91160 -173.473 152.027 28.5893 106.434 -31.6145 -107.76 -67.346 -59.1717 -273.397 PRESSAVG: 91160 1.8741 -0.905806 149.377 -16.0907 -24.4448 82.7029 41.0939 74.25 -84.7945 GPRESSAVG: 91160 5.46221 -6.16999 152.654 -19.1951 -30.0548 79.9416 39.2585 72.9791 -82.4219 TIMING: 91160 CPU: 276.374, 0.0029396/step Wall: 276.374, 0.00293961/step, 0.333841 hours remaining, 205.125000 MB of memory in use. ENERGY: 91160 686.0071 2041.8508 1970.7035 114.2255 -205749.6199 17557.4532 126.3599 0.0000 34356.6599 -148896.3600 300.0453 -183253.0199 -148797.2342 299.1482 -193.2713 -159.4950 556817.3975 -35.7884 -35.6715 PRESSURE: 91200 -47.7832 -93.3442 210.503 -114.48 -129.039 165.264 158.247 101.563 171.537 GPRESSURE: 91200 -30.9641 -108.189 207.53 -81.2108 -41.3087 187.538 137.928 70.1633 159.716 PRESSAVG: 91200 32.763 62.3094 169.999 34.8273 -44.0538 73.5294 79.6454 8.44129 34.3076 GPRESSAVG: 91200 29.665 61.9687 177.791 40.4892 -42.5296 81.4109 69.4624 0.94459 35.8458 TIMING: 91200 CPU: 276.49, 0.0028976/step Wall: 276.49, 0.0028976/step, 0.329039 hours remaining, 205.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91200 745.6671 2067.8688 1979.1575 107.7274 -206467.2589 18021.9923 126.5728 0.0000 34487.1009 -148931.1720 301.1844 -183418.2730 -148837.1683 300.3098 -1.7618 29.1478 555552.9421 7.6723 7.6604 PRESSURE: 91240 41.0836 -14.9194 143.921 -3.92777 46.2641 92.1663 137.629 53.0319 -198.725 GPRESSURE: 91240 32.0654 -23.7419 105.102 86.4977 88.682 61.5453 159.18 57.3153 -134.475 PRESSAVG: 91240 23.9694 -92.6603 79.3615 -99.1122 -1.22508 56.7691 78.1304 20.4453 91.6976 GPRESSAVG: 91240 16.6031 -95.7769 76.1068 -102.158 2.95043 41.2371 92.4325 34.9264 95.3688 TIMING: 91240 CPU: 276.605, 0.00288253/step Wall: 276.605, 0.00288253/step, 0.327295 hours remaining, 205.125000 MB of memory in use. ENERGY: 91240 705.5842 2026.3317 2010.5801 108.7015 -205995.0644 17636.7297 117.6522 0.0000 34409.6710 -148979.8140 300.5082 -183389.4850 -148884.9614 300.6672 -37.1259 -4.5760 555359.4490 38.1473 38.3074 PRESSURE: 91280 59.0952 -178.783 28.3836 -118.018 -74.4518 14.1161 14.8985 -10.7549 -40.2258 GPRESSURE: 91280 126.978 -228.458 17.5453 -117.027 -17.851 -42.6761 34.0054 25.7352 -60.792 PRESSAVG: 91280 142.573 -6.04071 16.0328 28.4121 -101.879 90.6071 -8.22039 49.7799 39.5146 GPRESSAVG: 91280 147.634 -6.63204 13.4775 30.6851 -102.614 100.795 -6.24993 43.5205 35.6695 TIMING: 91280 CPU: 276.721, 0.00289614/step Wall: 276.721, 0.00289614/step, 0.328808 hours remaining, 205.125000 MB of memory in use. ENERGY: 91280 731.0891 2045.9237 2017.8894 130.9797 -206164.6312 17717.1001 115.6795 0.0000 34422.7758 -148983.1940 300.6227 -183405.9698 -148889.0329 301.0050 -18.5275 16.1116 555373.0943 26.7362 26.8965 PRESSURE: 91320 189.201 -68.8631 -39.3067 -51.7237 17.9844 -47.5465 -20.7365 -40.1332 135.484 GPRESSURE: 91320 211.059 -94.3621 -32.2978 68.8457 45.0004 11.0782 -30.1584 -132.589 177.541 PRESSAVG: 91320 42.6454 -96.9983 19.8737 -55.0487 8.05557 -103.089 25.5726 -118.312 24.3154 GPRESSAVG: 91320 46.0154 -70.9645 20.7637 -67.7051 9.19856 -102.149 18.7619 -120.186 19.9066 TIMING: 91320 CPU: 276.838, 0.00291533/step Wall: 276.838, 0.00291533/step, 0.330954 hours remaining, 205.125000 MB of memory in use. ENERGY: 91320 699.5421 2033.4993 2006.1536 126.2032 -205829.8680 17681.8998 113.6798 0.0000 34207.0775 -148961.8128 298.7389 -183168.8903 -148868.1273 299.5549 114.2231 144.5333 554796.8395 25.0055 25.0402 PRESSURE: 91360 328.001 110.666 -226.981 60.1036 -271.489 18.8547 -141.913 -25.933 -199.521 GPRESSURE: 91360 309.212 171.462 -181.126 -3.10831 -196.127 36.6599 -131.475 -37.4192 -165.663 PRESSAVG: 91360 110.715 -32.9411 -86.1583 -42.2429 -115.201 40.5477 -35.87 47.3105 -43.3693 GPRESSAVG: 91360 111.782 -43.2454 -92.0569 -26.615 -115.823 35.2182 -37.2092 59.2328 -43.7483 TIMING: 91360 CPU: 276.954, 0.00291867/step Wall: 276.954, 0.00291867/step, 0.331302 hours remaining, 205.125000 MB of memory in use. ENERGY: 91360 739.1667 2006.4088 1992.2832 114.1560 -205867.0875 17535.8885 113.2753 0.0000 34375.0491 -148990.8597 300.2059 -183365.9089 -148891.9934 299.4240 -47.6694 -17.5260 554939.6312 -15.9517 -15.9300 PRESSURE: 91400 126.654 113.358 -152.231 33.3818 176.866 291.734 -102.821 122.005 -21.1073 GPRESSURE: 91400 143.292 133.24 -133.446 33.9433 188.071 291.173 -102.995 9.17289 57.8205 PRESSAVG: 91400 154.916 212.311 -101.604 148.106 -41.421 130.29 -21.66 22.5443 -40.5112 GPRESSAVG: 91400 153.293 210.198 -91.2275 133.473 -41.2901 127.449 -24.6955 13.4203 -38.886 TIMING: 91400 CPU: 277.071, 0.00292706/step Wall: 277.071, 0.00292706/step, 0.332222 hours remaining, 205.125000 MB of memory in use. ENERGY: 91400 717.1541 2079.8813 1988.9492 125.1952 -206226.1039 17938.3207 122.8792 0.0000 34373.1467 -148880.5775 300.1892 -183253.7242 -148771.2632 300.1735 94.1373 129.7279 554931.3286 24.3279 24.3723 PRESSURE: 91440 48.3159 152.961 -12.2743 49.132 -113.518 243.368 -88.9955 194.597 -468.217 GPRESSURE: 91440 96.9633 171.42 -18.8054 5.5846 -76.4718 199.478 -90.4702 244.889 -453.441 PRESSAVG: 91440 46.2212 21.6615 7.7719 -64.8243 100.882 232.366 16.7111 90.5878 -81.0839 GPRESSAVG: 91440 44.5716 22.3615 -2.95947 -58.932 101.248 241.441 20.0019 87.5943 -80.3968 TIMING: 91440 CPU: 277.187, 0.00288203/step Wall: 277.187, 0.00288203/step, 0.327078 hours remaining, 205.125000 MB of memory in use. ENERGY: 91440 750.5097 2084.2306 1976.7906 115.1975 -205665.7094 17387.4623 122.3464 0.0000 34498.5756 -148730.5966 301.2846 -183229.1722 -148631.1331 300.7882 -177.8064 -144.3166 555411.8239 22.0064 21.8074 PRESSURE: 91480 -274.015 106.199 264.812 34.5645 -209.745 23.4594 98.5064 138.719 -442.688 GPRESSURE: 91480 -243.241 114.928 196.958 35.2397 -135.777 34.6238 104.348 68.5397 -457.602 PRESSAVG: 91480 52.2911 234.135 80.243 136.024 57.0739 95.5181 -74.0147 154.432 -128.347 GPRESSAVG: 91480 52.1091 229.472 87.8596 138.761 56.4678 94.6024 -79.6574 160.661 -128.059 TIMING: 91480 CPU: 277.302, 0.00287894/step Wall: 277.302, 0.00287894/step, 0.326696 hours remaining, 205.125000 MB of memory in use. ENERGY: 91480 744.9940 2097.1263 2013.0066 118.4843 -205581.5451 17494.3438 127.6106 0.0000 34273.8909 -148712.0885 299.3224 -182985.9795 -148617.6335 300.2680 -308.8160 -278.8734 556287.4375 -6.3272 -6.4940 PRESSURE: 91520 -24.5927 -45.8169 214.077 -51.6092 306.899 -38.7887 12.5732 6.51025 -206.465 GPRESSURE: 91520 13.7769 18.1646 223.672 -39.2626 316.007 -42.158 3.67819 -29.9373 -165.314 PRESSAVG: 91520 8.19768 -24.1916 208.79 -57.9048 166.948 -12.7172 22.5013 67.6988 -214.857 GPRESSAVG: 91520 6.6481 -20.7893 218.758 -50.2052 167.172 -20.6446 27.1234 62.991 -214.437 TIMING: 91520 CPU: 277.418, 0.00290903/step Wall: 277.418, 0.00290903/step, 0.330078 hours remaining, 205.125000 MB of memory in use. ENERGY: 91520 742.3940 2130.7848 1995.6106 117.0806 -205954.2440 17849.0723 120.1073 0.0000 34196.0480 -148803.1464 298.6426 -182999.1944 -148704.7824 300.3613 25.2804 54.8231 556597.1537 -13.2371 -13.5389 PRESSURE: 91560 -142.112 -188.13 -92.5793 -108.558 -112.826 -116.848 -115.292 -130.434 -359.936 GPRESSURE: 91560 -113.351 -204.172 -104.121 -106.245 -53.719 -125.453 -98.9351 -138.608 -340.074 PRESSAVG: 91560 43.8965 -22.6862 69.7023 13.8384 41.6135 -122.228 -43.9497 -96.8579 -73.6624 GPRESSAVG: 91560 45.5795 -27.2146 57.3475 8.48082 38.9602 -118.081 -40.1451 -87.4062 -73.9181 TIMING: 91560 CPU: 277.533, 0.00287312/step Wall: 277.533, 0.00287312/step, 0.325972 hours remaining, 205.125000 MB of memory in use. ENERGY: 91560 759.0902 2052.7635 1967.6965 100.5388 -205755.2369 17527.8005 108.8417 0.0000 34470.7265 -148767.7792 301.0414 -183238.5057 -148671.5713 300.1523 -204.9583 -169.0479 558184.0835 3.9492 3.5405 PRESSURE: 91600 -315.638 -95.095 -179.684 0.886189 -243.002 -155.336 -152.688 -223.268 -446.891 GPRESSURE: 91600 -281.78 8.17749 -123.105 -65.0972 -153.384 -69.0788 -195.679 -333.858 -459.771 PRESSAVG: 91600 7.55157 -104.924 -73.758 -10.7774 20.3697 -88.998 -65.0756 -142.539 6.92188 GPRESSAVG: 91600 8.88137 -94.2369 -62.7535 -14.8647 19.3593 -84.0825 -71.4423 -154.796 7.31906 TIMING: 91600 CPU: 277.65, 0.00291419/step Wall: 277.65, 0.00291419/step, 0.330598 hours remaining, 205.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 91600 702.0623 2112.0523 1983.5951 106.5973 -205474.6050 17470.7309 118.2630 0.0000 34267.5656 -148713.7386 299.2672 -182981.3041 -148613.5735 300.4608 -335.1772 -298.3117 559082.7237 11.6144 11.8532 PRESSURE: 91640 155.914 -167.257 -94.5349 -88.2023 282.821 21.0732 -93.7846 14.4457 -263.989 GPRESSURE: 91640 178.287 -243.039 57.6034 -15.6491 303.841 42.7562 -171.302 -68.9433 -208.275 PRESSAVG: 91640 36.6821 -36.5367 -72.3696 44.3423 118.237 -100.746 -63.2659 -136.498 -165.89 GPRESSAVG: 91640 31.19 -47.5822 -80.028 48.3002 127.001 -92.9056 -59.4844 -128.962 -169.282 TIMING: 91640 CPU: 277.767, 0.00292329/step Wall: 277.767, 0.00292329/step, 0.331598 hours remaining, 205.125000 MB of memory in use. ENERGY: 91640 707.3232 2064.0854 1982.7302 118.3558 -205953.4913 17959.4838 113.6264 0.0000 34204.5621 -148803.3244 298.7169 -183007.8865 -148710.7164 300.5885 58.2488 91.2842 557662.0936 -3.6570 -3.6971 PRESSURE: 91680 46.3498 -76.7228 -44.9096 8.02201 128.24 -47.4226 -70.7273 -27.3323 0.838562 GPRESSURE: 91680 64.3231 -126.663 22.867 138.419 106.938 3.04228 -36.4498 -95.5081 105.668 PRESSAVG: 91680 65.6752 -95.3544 60.0071 -4.14972 83.0003 46.1786 36.2013 37.1786 -62.473 GPRESSAVG: 91680 72.4669 -88.9902 64.664 -13.8468 71.7989 39.4693 33.8331 29.8178 -57.7725 TIMING: 91680 CPU: 277.884, 0.00293431/step Wall: 277.884, 0.00293431/step, 0.332816 hours remaining, 205.125000 MB of memory in use. ENERGY: 91680 737.5938 2044.1155 1984.9421 116.7625 -205963.7755 17962.6927 113.5318 0.0000 34220.5011 -148783.6359 298.8561 -183004.1370 -148680.6468 299.5551 58.4761 92.3098 557849.4469 28.7342 28.8311 PRESSURE: 91720 -63.1587 45.8435 149.491 102.243 -75.4044 -116.008 193.246 -29.3922 -129.491 GPRESSURE: 91720 -31.6685 13.5355 149.959 124.427 -83.181 -161.429 191.976 -4.28771 -49.3854 PRESSAVG: 91720 -1.29524 -115.827 60.5383 -42.0539 169.796 74.5322 66.4585 138.075 -25.635 GPRESSAVG: 91720 -14.4683 -121.245 59.8957 -33.3634 180.024 60.5182 54.6373 139.437 -22.591 TIMING: 91720 CPU: 278.001, 0.00293408/step Wall: 278.001, 0.00293408/step, 0.332758 hours remaining, 205.125000 MB of memory in use. ENERGY: 91720 740.4514 2044.0076 1982.2908 118.5491 -206186.9374 17912.7712 125.5119 0.0000 34419.6805 -148843.6748 300.5956 -183263.3553 -148741.1244 299.7492 -89.3515 -54.7450 558352.2861 47.6218 47.6551 PRESSURE: 91760 29.0989 -107.902 50.2796 -83.6832 80.4123 -97.3437 89.5701 -18.8472 0.549784 GPRESSURE: 91760 83.8486 -216.249 -51.4138 -103.009 82.5116 -58.2734 127.42 -59.9951 62.9832 PRESSAVG: 91760 108.197 -47.943 31.2459 -19.3342 -92.0057 -16.2634 103.498 74.0831 -102.809 GPRESSAVG: 91760 116.238 -58.132 27.7155 -23.839 -98.2978 -1.95315 110.314 75.1927 -102.825 TIMING: 91760 CPU: 278.118, 0.00290914/step Wall: 278.118, 0.00290914/step, 0.329897 hours remaining, 205.125000 MB of memory in use. ENERGY: 91760 716.3458 2095.1216 1973.0876 104.0182 -206184.7021 17944.0210 112.5047 0.0000 34418.7396 -148820.8635 300.5874 -183239.6030 -148724.5550 299.2374 36.6870 76.4478 558069.7999 -28.8725 -28.2951 PRESSURE: 91800 -29.4581 -116.281 35.2544 -146.3 -133.559 15.1879 -5.6142 106.909 -24.7705 GPRESSURE: 91800 -18.8512 -100.315 2.6615 -46.4577 -95.5824 -6.05113 -21.5307 80.4577 45.2072 PRESSAVG: 91800 11.9311 -46.6293 93.8256 -48.4505 31.521 -91.0228 73.6376 -13.6207 -2.97574 GPRESSAVG: 91800 21.1209 -39.4165 84.2682 -47.4464 32.951 -90.851 75.8063 -10.1097 -12.5082 TIMING: 91800 CPU: 278.234, 0.00291219/step Wall: 278.234, 0.00291219/step, 0.33021 hours remaining, 205.125000 MB of memory in use. ENERGY: 91800 792.0867 2048.3955 2000.4885 118.8778 -205780.7954 17827.8044 102.1026 0.0000 34071.6835 -148819.3564 297.5565 -182891.0399 -148720.9094 298.6427 -62.5958 -23.0755 558067.7256 13.4921 13.8546 PRESSURE: 91840 140.667 -65.7848 -73.7468 -73.2401 210.323 -79.8237 -200.84 -58.264 71.0576 GPRESSURE: 91840 143.785 -158.683 -171.51 6.86172 284.842 -60.1426 -114.165 -69.0764 105.197 PRESSAVG: 91840 -26.126 -46.3134 94.4152 -60.9013 -41.7362 -50.1142 7.96289 6.71622 -2.86099 GPRESSAVG: 91840 -30.219 -41.6297 102.444 -59.4923 -41.9916 -52.0941 8.80068 7.17306 1.51006 TIMING: 91840 CPU: 278.352, 0.00293427/step Wall: 278.352, 0.00293427/step, 0.332681 hours remaining, 205.125000 MB of memory in use. ENERGY: 91840 732.6456 2044.9071 1983.2670 120.1106 -206144.7418 18032.3265 113.6228 0.0000 34345.2464 -148772.6158 299.9456 -183117.8622 -148669.2665 298.5259 140.6825 177.9411 557775.8270 -23.5744 -23.5669 PRESSURE: 91880 38.3911 97.4525 96.0342 85.9602 -234.244 -100.73 -48.244 -102.624 154.732 GPRESSURE: 91880 42.5755 30.0148 47.0033 150.383 -213.038 -106.01 -11.9384 -128.475 240.431 PRESSAVG: 91880 17.3877 -20.0057 72.6847 -27.4911 14.1603 -137.144 -64.7658 -126.665 -27.4918 GPRESSAVG: 91880 14.0671 -0.70079 65.2488 -42.2275 13.6102 -135.958 -60.7654 -134.856 -23.1269 TIMING: 91880 CPU: 278.468, 0.00290107/step Wall: 278.468, 0.00290107/step, 0.328884 hours remaining, 205.125000 MB of memory in use. ENERGY: 91880 746.5895 2075.1802 1999.6666 110.6687 -205934.3137 17775.9246 118.2102 0.0000 34361.0557 -148747.0182 300.0836 -183108.0739 -148656.7291 299.5748 -13.7070 23.3227 559603.8339 1.3521 1.5168 PRESSURE: 91920 -97.5131 110.298 176.543 82.7826 3.06191 -211.146 19.4903 -273.381 34.4209 GPRESSURE: 91920 -74.0043 80.3848 133.909 177.766 43.3661 -237.643 63.9361 -286.445 54.3772 PRESSAVG: 91920 26.9962 49.7769 82.7327 30.7694 -127.851 -124.273 -62.7637 -169.909 120.807 GPRESSAVG: 91920 29.9074 34.0357 86.5428 36.4301 -128.055 -121.241 -67.1413 -161.666 116.984 TIMING: 91920 CPU: 278.584, 0.00290525/step Wall: 278.584, 0.00290525/step, 0.329326 hours remaining, 205.125000 MB of memory in use. ENERGY: 91920 771.0342 2057.3890 1994.3144 119.4344 -206209.9390 18063.1665 118.9390 0.0000 34308.9385 -148776.7230 299.6285 -183085.6615 -148680.4926 300.1663 -20.0101 7.9130 559576.2195 6.6505 6.2785 PRESSURE: 91960 13.9937 -181.483 -54.9029 -247.756 -320.553 -215.449 -136.919 -229.1 -165.041 GPRESSURE: 91960 41.3634 -119.929 -47.1551 -173.613 -320.734 -218.455 -156.326 -200.056 -84.5105 PRESSAVG: 91960 -9.40763 80.2515 128.287 27.9019 -54.349 -183.188 -10.4442 -214.015 8.53478 GPRESSAVG: 91960 -11.8892 76.0061 136.545 38.8349 -53.2188 -189.879 -8.32729 -216.569 9.80357 TIMING: 91960 CPU: 278.701, 0.00291881/step Wall: 278.701, 0.00291881/step, 0.33083 hours remaining, 205.125000 MB of memory in use. ENERGY: 91960 743.1302 2029.7375 1984.0954 113.3166 -206130.7799 17853.8124 118.2509 0.0000 34528.9016 -148759.5353 301.5495 -183288.4370 -148668.7850 300.3834 -157.2002 -121.2938 560185.9031 -18.4073 -18.4348 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92000 -139.997 146.999 167.114 45.1411 -295.79 -156.058 112.023 -142.184 -47.4709 GPRESSURE: 92000 -157.109 134.988 199.541 31.3134 -223.007 -105.889 61.3795 -138.298 -7.23059 PRESSAVG: 92000 16.8627 30.6694 10.1912 -67.6741 -158.073 -111.942 -45.6214 -115.456 95.9956 GPRESSAVG: 92000 9.49664 36.7531 -2.43628 -75.7147 -157.748 -106.116 -46.7442 -109.766 103.09 TIMING: 92000 CPU: 278.833, 0.00331877/step Wall: 278.833, 0.00331877/step, 0.376127 hours remaining, 205.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92000 755.9889 2119.3703 2024.2188 110.8697 -205987.6461 17922.8140 130.6556 0.0000 34196.3555 -148727.3732 298.6453 -182923.7287 -148632.2983 300.4622 -161.0858 -129.1155 560855.9674 -15.0716 -15.0539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 PRESSURE: 92040 -92.408 59.2286 -41.5341 13.6053 -252.412 39.0026 -65.3391 -9.93095 -121.226 GPRESSURE: 92040 -73.7479 24.831 63.7009 18.4008 -202.549 118.024 -108.02 1.80975 -74.7475 PRESSAVG: 92040 -7.74637 110.591 149.342 41.5361 -50.3807 -82.3206 110.176 -89.2498 43.3783 GPRESSAVG: 92040 2.13105 96.1712 156.658 43.0412 -52.588 -81.3121 110.418 -103.08 36.9162 TIMING: 92040 CPU: 278.95, 0.00292793/step Wall: 278.95, 0.00292793/step, 0.3318 hours remaining, 205.125000 MB of memory in use. ENERGY: 92040 768.2446 2131.2710 1977.9600 123.7051 -206284.2808 17823.9269 111.5837 0.0000 34574.1745 -148773.4150 301.9449 -183347.5894 -148672.0896 300.9763 -155.3488 -117.0148 559628.6828 -4.9163 -4.5136 PRESSURE: 92080 206.207 98.318 -41.1914 79.2067 -4.64365 -144.775 15.8482 -172.288 443.649 GPRESSURE: 92080 269.609 56.7863 -22.6216 138.982 4.99638 -248.661 -59.9266 -114.428 460.539 PRESSAVG: 92080 34.6064 83.5095 -60.5734 47.45 -90.5256 -67.4811 -54.1367 -125.474 147.553 GPRESSAVG: 92080 33.9167 90.9076 -56.68 47.7956 -93.2039 -75.8204 -52.2693 -113.206 150.117 TIMING: 92080 CPU: 279.067, 0.00290407/step Wall: 279.067, 0.00290407/step, 0.329063 hours remaining, 205.125000 MB of memory in use. ENERGY: 92080 799.5346 2118.3363 1984.5810 114.8792 -206467.5900 18247.0461 102.7390 0.0000 34368.1886 -148732.2853 300.1459 -183100.4739 -148640.3309 300.8130 215.0706 245.0482 558758.8010 30.5445 30.2768 PRESSURE: 92120 -86.6739 34.4136 -127.138 26.5105 -30.9103 -62.3924 -26.0572 -103.238 -103.476 GPRESSURE: 92120 -60.6128 -31.4497 -139.779 -6.83711 -16.9914 44.5693 -84.6397 -125.865 -29.5708 PRESSAVG: 92120 35.915 -118.878 -155.662 -126.408 28.4815 -11.7889 -61.6908 -49.0893 20.8091 GPRESSAVG: 92120 36.7571 -120.981 -158.602 -125.456 32.841 1.1971 -67.8216 -65.1316 16.4859 TIMING: 92120 CPU: 279.184, 0.00292598/step Wall: 279.184, 0.00292598/step, 0.331513 hours remaining, 205.125000 MB of memory in use. ENERGY: 92120 715.4871 2094.0671 2012.9678 112.8711 -205752.1541 17661.3551 111.2147 0.0000 34240.8162 -148803.3751 299.0336 -183044.1912 -148699.2413 299.4070 -73.6867 -35.7250 559129.8732 28.4019 28.6947 PRESSURE: 92160 -340.522 -6.71413 126.079 22.7713 -111.402 -49.2716 130.766 -104.821 -168.976 GPRESSURE: 92160 -269.353 25.0227 164.161 27.2005 -80.7993 -62.0264 84.9414 -109.503 -164.89 PRESSAVG: 92160 -227.326 -14.3757 11.2764 3.16719 14.8978 -45.7955 71.9713 -93.2373 159.305 GPRESSAVG: 92160 -229.315 -10.4667 12.7734 5.67752 14.9537 -59.6662 70.9575 -79.8702 162.364 TIMING: 92160 CPU: 279.301, 0.00293762/step Wall: 279.301, 0.00293762/step, 0.332799 hours remaining, 205.125000 MB of memory in use. ENERGY: 92160 770.4850 2077.4663 1989.9592 125.1746 -205442.3120 17535.4853 112.2486 0.0000 34065.5281 -148765.9650 297.5027 -182831.4931 -148668.6808 298.8929 -206.9666 -171.6808 559064.1143 -17.7077 -17.3326 PRESSURE: 92200 -15.8542 74.4799 63.8711 104.078 -112.66 44.5443 -106.547 -15.459 25.2826 GPRESSURE: 92200 7.95789 62.5109 98.7547 158.05 -74.2817 26.3569 -109.026 28.9436 66.2775 PRESSAVG: 92200 -8.90537 -57.2774 68.014 -33.8075 19.4577 23.5764 -23.6274 -54.564 20.8183 GPRESSAVG: 92200 -7.0467 -61.4943 71.6449 -29.7154 20.0218 21.0965 -16.1789 -44.3341 17.8567 TIMING: 92200 CPU: 279.418, 0.0029175/step Wall: 279.418, 0.0029175/step, 0.330488 hours remaining, 205.125000 MB of memory in use. ENERGY: 92200 724.9287 2115.9998 1996.6454 108.8088 -205690.1166 17648.4351 117.8458 0.0000 34180.7729 -148796.6802 298.5092 -182977.4530 -148695.4602 299.2814 -34.4104 -0.0154 557841.9265 10.4569 10.2773 PRESSURE: 92240 -274.663 58.2403 310.026 82.554 -147.028 62.9056 87.7012 67.3073 16.4219 GPRESSURE: 92240 -257.377 38.414 262.196 101.616 -119.707 55.1914 43.7307 15.7045 74.828 PRESSAVG: 92240 -53.6485 22.1767 244.019 53.0014 45.4541 56.0472 46.5465 25.5444 88.7399 GPRESSAVG: 92240 -56.6444 30.8528 241.05 50.8882 46.985 56.0343 30.7603 15.2674 90.6596 TIMING: 92240 CPU: 279.534, 0.00289671/step Wall: 279.534, 0.00289671/step, 0.328101 hours remaining, 205.125000 MB of memory in use. ENERGY: 92240 768.1840 2089.0010 2005.4907 123.8354 -205811.2231 17626.8149 122.9412 0.0000 34238.3813 -148836.5746 299.0123 -183074.9558 -148739.1471 299.6847 -135.0894 -100.7521 557549.8804 26.8485 27.0001 PRESSURE: 92280 -307.749 -9.28463 290.926 -1.99956 -121.618 -247.706 49.1106 -109.231 -254.225 GPRESSURE: 92280 -259.093 -6.48102 281.041 55.5341 -110.707 -265.631 -7.21276 -2.28815 -222.775 PRESSAVG: 92280 -105.105 -16.8153 307.364 4.25232 -5.59287 -86.3089 70.1412 4.3601 47.1858 GPRESSAVG: 92280 -104.101 -16.8024 301.208 0.402856 -8.74074 -73.8438 77.71 9.5228 48.9469 TIMING: 92280 CPU: 279.651, 0.00293916/step Wall: 279.651, 0.00293916/step, 0.332876 hours remaining, 205.125000 MB of memory in use. ENERGY: 92280 726.6386 2079.8995 1985.2511 116.9355 -205352.5120 17264.8142 115.8789 0.0000 34203.7841 -148859.3100 298.7102 -183063.0940 -148752.4625 298.7780 -227.8640 -197.5252 558279.8273 -21.1706 -21.2982 LDB: ============= START OF LOAD BALANCING ============== 283.06 LDB: ============== END OF LOAD BALANCING =============== 283.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 283.062 PRESSURE: 92320 24.2971 100.445 273.348 110.418 -152.81 -94.9558 52.4943 38.3727 96.8676 GPRESSURE: 92320 38.8062 21.2302 326.379 135.071 -125.771 -140.23 49.6701 62.6497 153.456 PRESSAVG: 92320 -42.2704 121.335 276.191 126.643 53.1366 -215.742 40.3101 -78.1041 0.678122 GPRESSAVG: 92320 -42.5313 117.503 277.556 140.849 59.2706 -222.732 43.9471 -79.5347 -3.57562 TIMING: 92320 CPU: 279.768, 0.00292623/step Wall: 279.768, 0.00292623/step, 0.33138 hours remaining, 205.628906 MB of memory in use. ENERGY: 92320 726.8459 2049.8996 1978.7961 103.7673 -205713.5629 17530.6287 114.6745 0.0000 34325.8700 -148883.0808 299.7764 -183208.9508 -148791.5499 300.0587 -10.5485 22.1636 557327.4686 3.8481 4.3879 PRESSURE: 92360 -324.114 64.3293 41.9851 67.7737 129.17 86.8332 -71.9538 191.545 16.0916 GPRESSURE: 92360 -251.952 114.731 78.1229 30.0519 126.435 86.1341 -47.2038 172.883 32.5093 PRESSAVG: 92360 -33.1605 96.759 200.326 106.346 41.7159 38.0678 44.6273 166.985 57.4389 GPRESSAVG: 92360 -26.1869 98.3687 208.118 94.1189 36.1976 50.7026 42.655 165.205 55.9921 TIMING: 92360 CPU: 279.886, 0.00293588/step Wall: 279.886, 0.00293588/step, 0.332439 hours remaining, 205.628906 MB of memory in use. ENERGY: 92360 727.5948 2105.1615 1963.6563 120.9532 -205873.1202 17769.8911 119.1736 0.0000 34237.4178 -148829.2719 299.0039 -183066.6897 -148730.8234 298.8983 -59.6175 -31.0028 557388.8749 21.9981 22.0009 LDB: ============= START OF LOAD BALANCING ============== 283.354 LDB: Largest compute 4820 load 0.028437 is 24.2% of average load 0.117367 LDB: Average compute 0.001715 is 1.5% of average load 0.117367 LDB: TIME 283.356 LOAD: AVG 0.117367 MAX 0.161115 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.629 MB LDB: TIME 283.357 LOAD: AVG 0.117367 MAX 0.161115 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: TIME 283.357 LOAD: AVG 0.117367 MAX 0.161115 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 283.359 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 283.363 PRESSURE: 92400 -192.196 68.5651 252.045 71.2006 5.93458 -30.2058 246.511 40.9147 -293.326 GPRESSURE: 92400 -127.649 61.0259 206.821 112.721 -38.5534 9.47543 184.753 -30.3752 -225.114 PRESSAVG: 92400 -210.817 -23.1098 174.005 -26.7981 92.7334 6.47429 89.718 85.5532 27.9506 GPRESSAVG: 92400 -216.393 -34.9728 169.535 -19.7702 94.3727 -3.6668 86.8059 85.5281 31.1571 TIMING: 92400 CPU: 280.012, 0.00314721/step Wall: 280.012, 0.00314721/step, 0.356334 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: 92400 745.8935 2117.1881 1972.1393 115.8029 -205773.9391 17633.3561 103.3064 0.0000 34252.9708 -148833.2822 299.1397 -183086.2529 -148731.6197 298.8797 -159.8625 -130.4387 557551.8803 -30.0444 -30.2878 PRESSURE: 92440 121.993 28.8111 -161.31 37.0392 -98.0335 197.153 -7.18847 224.6 -159.524 GPRESSURE: 92440 54.9705 94.0174 -216.955 -49.3963 16.9846 197.41 5.61111 116.522 -113.268 PRESSAVG: 92440 69.1884 44.4015 -114.207 55.0715 -38.1957 47.2167 -25.6152 90.5581 27.5281 GPRESSAVG: 92440 71.0904 46.0083 -116.242 49.6964 -41.5309 55.4188 -15.8112 93.2198 28.5509 TIMING: 92440 CPU: 280.129, 0.00293773/step Wall: 280.129, 0.00293773/step, 0.332584 hours remaining, 206.851562 MB of memory in use. ENERGY: 92440 734.7352 2042.5921 1979.8494 116.6179 -206320.8302 17956.9520 111.3827 0.0000 34639.6520 -148739.0490 302.5167 -183378.7010 -148642.6621 300.2393 -45.1881 -13.7711 557072.9308 19.5070 19.3702 PRESSURE: 92480 235.52 331.858 -154.591 320.322 -66.5507 -45.0898 -85.8528 -53.0436 -172.662 GPRESSURE: 92480 210.2 305.416 -193.079 269.727 23.6844 -28.5586 -2.61225 -79.156 -134.48 PRESSAVG: 92480 96.3707 77.1856 -142.384 73.8976 -87.0658 68.7317 -11.9663 95.1273 10.558 GPRESSAVG: 92480 96.932 82.8246 -141.6 69.6058 -85.4488 56.1989 -13.1758 101.278 8.1474 TIMING: 92480 CPU: 280.244, 0.00287777/step Wall: 280.244, 0.00287777/step, 0.325764 hours remaining, 206.851562 MB of memory in use. ENERGY: 92480 704.5727 2083.6799 1998.5507 120.1855 -205967.0773 17845.6058 119.3284 0.0000 34407.1774 -148687.9769 300.4864 -183095.1543 -148600.9421 300.8173 -1.2308 33.1349 556138.8948 6.6210 6.5435 PRESSURE: 92520 -250.702 -47.6217 -86.7613 13.8647 -397.406 -91.7341 -52.5692 -85.5545 -590.953 GPRESSURE: 92520 -226.989 -71.4723 -183.768 1.62445 -339.101 -154.63 -6.81188 -30.3885 -569.866 PRESSAVG: 92520 224.981 81.6761 -35.6433 103.933 -171.27 -36.9341 5.22499 -47.4218 -99.841 GPRESSAVG: 92520 224.381 80.4762 -47.7856 102.163 -169.602 -42.1965 6.20994 -49.9169 -99.5169 TIMING: 92520 CPU: 280.359, 0.00287513/step Wall: 280.359, 0.00287513/step, 0.325433 hours remaining, 206.851562 MB of memory in use. ENERGY: 92520 737.5480 2090.2763 1984.0780 114.9370 -205740.0449 17433.5144 114.3245 0.0000 34467.0927 -148798.2740 301.0097 -183265.3667 -148704.2163 300.5800 -413.0201 -378.6522 557165.6737 -15.3765 -14.9127 PRESSURE: 92560 -32.7876 62.9028 45.5977 79.8563 20.4994 11.3005 97.0796 44.1203 -65.7503 GPRESSURE: 92560 37.0322 96.8152 33.6566 80.429 40.6462 95.1068 79.8088 -4.66693 -46.2164 PRESSAVG: 92560 110.674 -41.369 -26.7199 3.40516 -3.88606 -16.3147 4.67761 3.36823 -140.953 GPRESSAVG: 92560 105.426 -48.6671 -20.4385 8.67764 -1.03466 -5.34736 0.688934 3.62363 -139.325 TIMING: 92560 CPU: 280.477, 0.0029301/step Wall: 280.476, 0.0029301/step, 0.331623 hours remaining, 206.851562 MB of memory in use. ENERGY: 92560 695.5309 2040.5013 1982.9029 111.0549 -205828.9420 17702.4161 116.7590 0.0000 34434.4754 -148745.3016 300.7248 -183179.7769 -148650.5707 299.7486 -26.0128 10.4873 556493.9033 -11.3884 -11.6447 PRESSURE: 92600 -93.1206 -4.08172 -184.715 -77.6435 81.9816 -141.461 -29.1901 -111.84 -220.527 GPRESSURE: 92600 -96.5272 20.8471 -131.981 -37.8936 86.0002 -167.215 -46.0611 -85.6572 -135.223 PRESSAVG: 92600 -102.666 -42.2757 -110.774 -78.1948 90.7363 -59.9041 -20.5225 -19.2403 41.9213 GPRESSAVG: 92600 -100.409 -28.9125 -105.688 -94.9242 90.4773 -62.7622 -17.849 -26.2654 39.9861 TIMING: 92600 CPU: 280.593, 0.0029008/step Wall: 280.593, 0.0029008/step, 0.328274 hours remaining, 206.851562 MB of memory in use. ENERGY: 92600 739.8223 2063.8008 1984.4744 123.5145 -205651.0502 17710.0963 113.8985 0.0000 34104.1699 -148811.2733 297.8402 -182915.4432 -148716.2002 299.4843 -77.2220 -48.5833 557046.1059 9.9973 10.0180 PRESSURE: 92640 342.773 257.407 -133.67 172.074 163.188 -68.6631 90.5126 -94.0986 228.52 GPRESSURE: 92640 413.679 225.53 -150.585 108.391 163.311 -45.103 168.514 -86.5143 255.369 PRESSAVG: 92640 -81.9608 92.7498 -79.7776 17.4663 169.024 8.88201 119.801 4.8067 -77.9079 GPRESSAVG: 92640 -78.8123 87.6791 -69.2005 30.0474 169.768 5.6769 102.732 1.26666 -81.7424 TIMING: 92640 CPU: 280.71, 0.00293183/step Wall: 280.71, 0.00293183/step, 0.331752 hours remaining, 206.851562 MB of memory in use. ENERGY: 92640 697.2034 2022.1187 1984.5532 100.6279 -206048.5606 17927.9386 107.9135 0.0000 34470.8295 -148737.3759 301.0423 -183208.2054 -148641.1231 299.6607 244.8271 277.4530 556225.6366 3.0517 3.0711 PRESSURE: 92680 175.262 80.7613 -63.6467 -9.00564 423.483 -33.0238 129.667 -168.122 269.831 GPRESSURE: 92680 221.203 28.6862 -63.05 -26.7839 426.927 -21.1678 175.856 -97.1109 318.983 PRESSAVG: 92680 65.8464 18.7986 -66.0808 -73.584 36.0039 -44.6405 149.04 -115.41 -34.0231 GPRESSAVG: 92680 62.1896 19.092 -79.6288 -79.7814 34.415 -46.4462 165.349 -107.518 -28.8536 TIMING: 92680 CPU: 280.827, 0.00293323/step Wall: 280.827, 0.00293323/step, 0.331879 hours remaining, 206.851562 MB of memory in use. ENERGY: 92680 693.2772 2061.6786 2006.9923 120.6412 -206245.3770 18172.5439 101.4652 0.0000 34304.4159 -148784.3627 299.5890 -183088.7786 -148688.2088 299.4871 289.5251 322.3709 555995.8002 22.6091 22.5836 PRESSURE: 92720 218.998 141.081 -72.756 98.0654 78.8301 91.8375 72.5482 -14.5635 -165.854 GPRESSURE: 92720 201.821 177.529 -139.625 99.578 136.111 86.7112 88.34 -17.0105 -109.994 PRESSAVG: 92720 -37.1248 88.94 -29.6591 26.5868 175.358 153.246 141.543 25.0822 -106.694 GPRESSAVG: 92720 -32.6651 104.194 -31.5455 31.494 173.15 156.338 140.714 25.6012 -108.234 TIMING: 92720 CPU: 280.944, 0.00291882/step Wall: 280.944, 0.00291882/step, 0.330216 hours remaining, 206.851562 MB of memory in use. ENERGY: 92720 734.7378 2090.0381 1997.8967 120.5404 -206117.6700 17905.7057 99.6965 0.0000 34397.1667 -148771.8881 300.3990 -183169.0548 -148673.1172 298.7589 43.9916 75.9790 556656.5177 10.5132 10.7504 PRESSURE: 92760 -292.818 12.4348 -109.27 -0.637131 -11.1824 155.514 -83.1142 157.777 58.4836 GPRESSURE: 92760 -265.826 -25.8059 -78.0616 27.0764 -9.52364 165.399 -26.3929 130.72 125.906 PRESSAVG: 92760 24.1229 44.0486 -150.398 12.0345 54.2388 108.223 -51.5199 37.3214 11.998 GPRESSAVG: 92760 24.8683 27.2956 -152.977 23.3697 50.4744 113.418 -57.4373 40.6633 15.002 TIMING: 92760 CPU: 281.061, 0.00292022/step Wall: 281.061, 0.00292022/step, 0.330341 hours remaining, 206.851562 MB of memory in use. ENERGY: 92760 724.4716 2075.5724 1964.7205 117.6871 -205493.4485 17449.6883 106.6951 0.0000 34267.1161 -148787.4972 299.2632 -183054.6133 -148695.0076 299.5925 -81.8389 -49.8145 557640.2257 30.1199 30.1149 PRESSURE: 92800 -91.2037 13.6059 51.0102 8.01633 91.5534 26.443 -70.9556 136.436 -16.6696 GPRESSURE: 92800 -106.585 47.8463 17.364 -22.5237 188.738 -23.0824 -59.6336 149.281 -3.0662 PRESSAVG: 92800 -160.244 30.3564 -75.723 24.52 99.1641 53.6727 -142.4 118.571 46.9936 GPRESSAVG: 92800 -161.777 21.9065 -72.5366 15.4822 102.299 50.976 -139.681 115.892 44.2169 TIMING: 92800 CPU: 281.178, 0.00293369/step Wall: 281.178, 0.00293369/step, 0.331832 hours remaining, 206.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 92800 726.7908 2009.6828 1993.9042 126.5562 -205951.4586 17935.2015 116.8342 0.0000 34209.1469 -148833.3420 298.7570 -183042.4889 -148732.2256 300.3311 -5.4399 26.3623 557260.0488 -4.6954 -5.0871 PRESSURE: 92840 -86.9904 77.6395 132.092 101.453 -291.089 14.3022 -87.6995 171.884 195.316 GPRESSURE: 92840 -64.1689 122.844 104.027 39.3789 -233.701 -74.531 -37.387 178.701 207.598 PRESSAVG: 92840 10.2489 60.1191 120.006 67.0001 -81.6022 -15.9547 -56.7629 129.668 13.5314 GPRESSAVG: 92840 12.7393 70.8959 120.675 73.0616 -76.9404 -21.3204 -46.5859 128.304 6.80514 TIMING: 92840 CPU: 281.294, 0.00290953/step Wall: 281.294, 0.00290953/step, 0.329068 hours remaining, 206.988281 MB of memory in use. ENERGY: 92840 734.6279 2066.4670 1993.4192 117.9745 -205604.1442 17641.8328 123.9897 0.0000 34164.4328 -148761.4002 298.3665 -182925.8330 -148661.6710 300.0494 -60.9212 -30.0907 557843.5714 -19.2740 -19.1320 PRESSURE: 92880 -138.666 18.4215 310.937 67.9255 -180.975 -186.731 139.461 -44.7048 -210.332 GPRESSURE: 92880 -89.6745 26.0766 326.506 78.5634 -162.526 -189.352 58.4932 -17.5786 -181.814 PRESSAVG: 92880 76.2379 -0.323867 245.312 29.2983 11.9659 -39.5265 42.185 132.036 -34.2316 GPRESSAVG: 92880 68.0953 -5.39513 246.903 23.3308 11.9556 -43.9728 38.7991 132.007 -26.6809 TIMING: 92880 CPU: 281.41, 0.00289256/step Wall: 281.41, 0.00289257/step, 0.327117 hours remaining, 206.988281 MB of memory in use. ENERGY: 92880 705.8165 2037.7785 1973.3017 118.5785 -205732.0795 17624.3738 111.0879 0.0000 34339.9490 -148821.1935 299.8993 -183161.1425 -148725.2292 299.8939 -176.6575 -144.6716 558787.2767 17.9907 17.7900 PRESSURE: 92920 -510.721 -105.906 14.1469 64.9124 -164.326 143.553 -53.2963 184.628 -92.1225 GPRESSURE: 92920 -432.879 -123.291 80.6474 59.6606 -154.466 72.9249 -144.386 273.719 -79.868 PRESSAVG: 92920 35.439 -60.8192 67.0445 53.4524 -5.99447 -91.6731 -46.3536 9.83125 -19.7002 GPRESSAVG: 92920 41.158 -45.4008 71.0553 45.2076 -12.9906 -93.4162 -47.8928 13.615 -18.853 TIMING: 92920 CPU: 281.526, 0.00289456/step Wall: 281.526, 0.00289456/step, 0.32731 hours remaining, 206.988281 MB of memory in use. ENERGY: 92920 763.8107 2040.8010 1983.4859 115.6714 -205731.1095 17545.0205 115.0353 0.0000 34320.6002 -148846.6844 299.7303 -183167.2847 -148747.4126 299.8401 -255.7234 -222.4044 558067.2655 3.2481 3.1048 PRESSURE: 92960 -34.6544 -243.989 -75.9959 -12.3162 -150.042 124.38 -87.2048 47.2174 16.5714 GPRESSURE: 92960 -43.2163 -272.087 -70.05 3.36796 -80.8889 101.138 -134.524 58.3091 66.6069 PRESSAVG: 92960 -42.5688 -216.653 -23.8458 -9.04694 75.8166 44.4785 -59.9252 13.7126 21.7157 GPRESSAVG: 92960 -41.2909 -219.901 -29.4889 -1.62906 75.2207 46.7007 -59.2935 16.4474 22.4327 TIMING: 92960 CPU: 281.642, 0.00289558/step Wall: 281.642, 0.00289558/step, 0.327394 hours remaining, 206.988281 MB of memory in use. ENERGY: 92960 726.6543 2078.6243 1979.9907 128.2754 -205726.5049 17667.5316 123.9445 0.0000 34162.8059 -148858.6782 298.3523 -183021.4841 -148764.8903 300.0563 -56.0418 -19.1661 558332.9398 18.3212 18.7875 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 93000 34.382 -135.617 -120.965 45.9191 -249.586 113.002 -154.288 46.2316 -310.237 GPRESSURE: 93000 75.3828 -60.2309 -116.012 73.7537 -249.745 29.0157 -125.092 60.4819 -244.624 PRESSAVG: 93000 -1.16526 -102.142 -172.485 120.306 19.6871 115.163 -190.403 42.8247 48.0537 GPRESSAVG: 93000 -3.58124 -100.176 -166.916 122.297 21.5213 115.601 -192.818 37.6298 47.2896 TIMING: 93000 CPU: 281.801, 0.00398783/step Wall: 281.801, 0.00398782/step, 0.450846 hours remaining, 206.988281 MB of memory in use. ENERGY: 93000 763.5928 2106.3211 1992.3515 117.0860 -206180.3824 17894.5537 113.9380 0.0000 34322.6045 -148869.9347 299.7478 -183192.5392 -148770.4255 299.9048 -175.1470 -139.6622 558243.2358 22.1918 21.7432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 PRESSURE: 93040 100.36 -109.573 138.513 -9.67451 -35.7352 -58.4293 113.413 -9.63003 -275.204 GPRESSURE: 93040 155.923 -126.339 95.8466 -58.972 25.6157 24.5279 79.5675 9.09851 -283.291 PRESSAVG: 93040 141.214 -113.491 62.1551 21.8488 34.621 63.9686 34.0572 62.1876 -137.02 GPRESSAVG: 93040 138.562 -119.876 67.8643 23.4202 34.4773 76.7399 26.7077 61.921 -133.588 TIMING: 93040 CPU: 281.919, 0.00293301/step Wall: 281.919, 0.00293301/step, 0.331561 hours remaining, 206.988281 MB of memory in use. ENERGY: 93040 746.6505 2004.3699 2013.4768 114.3702 -206140.2837 17939.9813 114.3945 0.0000 34304.8876 -148902.1528 299.5931 -183207.0404 -148799.6840 299.0647 -70.1933 -33.9173 558499.8402 12.9384 13.1503 PRESSURE: 93080 183.345 -227.175 83.1125 -185.456 59.4736 -42.9163 42.6784 75.6018 -29.4735 GPRESSURE: 93080 234.44 -215.693 48.2006 -167.273 109.638 -2.97381 81.7979 89.9763 -26.8912 PRESSAVG: 93080 97.8866 -142.452 111.935 -81.3803 14.2399 38.6526 96.6619 139.59 -130.184 GPRESSAVG: 93080 97.0577 -136.308 107.841 -84.9482 15.3293 25.8391 100.303 140.962 -132.001 TIMING: 93080 CPU: 282.035, 0.00290149/step Wall: 282.035, 0.00290149/step, 0.327965 hours remaining, 206.988281 MB of memory in use. ENERGY: 93080 701.0289 2064.0528 1994.7465 118.2651 -206221.2972 18069.6003 117.8727 0.0000 34218.6676 -148937.0633 298.8401 -183155.7309 -148840.9865 298.9527 71.1151 105.7290 558906.9188 -6.0192 -6.5379 PRESSURE: 93120 -186.951 -21.8999 196.02 -38.3303 -111.462 72.7125 24.5472 89.5493 -34.7938 GPRESSURE: 93120 -114.985 16.3375 163.259 -42.2288 -135.02 137.308 113.273 87.5202 4.68393 PRESSAVG: 93120 57.2401 -81.7396 140.409 -67.317 -31.2066 -49.4403 23.0196 6.82978 -42.8095 GPRESSAVG: 93120 57.2179 -86.918 140.216 -62.5139 -30.3868 -48.0739 28.6698 11.1233 -43.276 TIMING: 93120 CPU: 282.151, 0.00290089/step Wall: 282.151, 0.00290089/step, 0.327865 hours remaining, 206.988281 MB of memory in use. ENERGY: 93120 751.3595 2103.9757 1963.6073 109.5661 -206305.7504 17893.2427 114.4249 0.0000 34521.8819 -148847.6923 301.4882 -183369.5741 -148747.7525 300.5204 -111.0689 -81.7736 558593.1837 -5.5920 -5.4816 PRESSURE: 93160 304.422 233.896 162.074 178 253.247 306.767 1.19888 220.656 502.401 GPRESSURE: 93160 377.971 287.365 161.749 166.414 229.367 248.243 93.613 259.295 530.707 PRESSAVG: 93160 -36.9042 39.3846 186.847 0.376307 -21.5326 146.205 4.4768 108.891 121.325 GPRESSAVG: 93160 -35.2708 29.9021 179.786 10.9713 -18.2938 150.159 4.20999 105.678 117.205 TIMING: 93160 CPU: 282.268, 0.00293149/step Wall: 282.268, 0.00293149/step, 0.331291 hours remaining, 206.988281 MB of memory in use. ENERGY: 93160 737.0746 2098.5111 1965.5831 117.5849 -206660.2198 18292.7449 112.6151 0.0000 34462.7701 -148873.3361 300.9719 -183336.1061 -148775.1024 300.1964 353.3567 379.3479 557130.8142 20.9627 21.2136 PRESSURE: 93200 322.428 77.379 -53.6602 24.6203 107.392 230.374 -21.1544 153.632 78.2871 GPRESSURE: 93200 400.064 46.55 13.8149 -33.8072 134.181 206.325 -50.2139 128.704 77.9997 PRESSAVG: 93200 111.044 84.5502 149.726 32.9185 -55.332 222.245 72.8119 137.184 74.5431 GPRESSAVG: 93200 113.669 89.6166 152.253 12.7459 -62.079 216.784 72.8611 135.568 78.0007 TIMING: 93200 CPU: 282.384, 0.00291311/step Wall: 282.384, 0.00291311/step, 0.329181 hours remaining, 206.988281 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: 93200 723.9536 2036.2032 1989.2799 122.4701 -206361.4573 18040.4008 113.3472 0.0000 34519.5019 -148816.3007 301.4674 -183335.8026 -148718.1214 299.8570 169.3687 204.0818 558333.7926 43.4182 43.1970 PRESSURE: 93240 -98.6903 137.075 -170.475 19.4212 -59.1988 -38.8976 6.35734 -90.1156 58.3028 GPRESSURE: 93240 -44.5745 224.462 -112.107 -33.7367 -69.217 -64.0682 -15.6718 -111.22 107.294 PRESSAVG: 93240 -2.1321 153.304 -138.621 63.8078 -61.1059 78.2228 -24.3674 14.2938 -4.93647 GPRESSAVG: 93240 -2.0631 158.601 -139.814 64.6038 -56.438 87.5533 -22.3017 13.1455 -9.70979 TIMING: 93240 CPU: 282.501, 0.00292577/step Wall: 282.501, 0.00292577/step, 0.330579 hours remaining, 206.988281 MB of memory in use. ENERGY: 93240 732.7598 2073.4603 1988.4734 112.4914 -205976.3447 17855.1897 114.2570 0.0000 34347.3387 -148752.3745 299.9639 -183099.7131 -148654.0097 299.9812 -33.1955 -2.1660 558175.3664 -22.7248 -22.7370 PRESSURE: 93280 27.9404 154.327 -93.9575 80.2013 279.945 -113.998 64.6974 -63.0395 -60.5852 GPRESSURE: 93280 135.293 174.223 -59.7051 -21.8365 296.539 -53.632 25.8882 -126.769 -61.2349 PRESSAVG: 93280 -96.8315 96.0075 -80.3351 -1.82963 101.162 -36.549 116.983 -21.9854 -85.1425 GPRESSAVG: 93280 -100.039 89.6559 -74.8385 3.11814 97.2581 -37.2544 105.275 -19.9151 -78.4715 TIMING: 93280 CPU: 282.619, 0.00293643/step Wall: 282.619, 0.00293643/step, 0.331751 hours remaining, 206.988281 MB of memory in use. ENERGY: 93280 722.6513 2032.1794 1965.4960 127.8553 -206248.1691 17955.6043 120.2153 0.0000 34590.6778 -148733.4897 302.0890 -183324.1675 -148639.4393 299.9682 82.4333 123.5322 557480.5521 -26.9372 -27.0840 PRESSURE: 93320 152.885 45.3934 -51.9984 -36.2829 412.029 -65.3269 38.4634 -29.2346 267.345 GPRESSURE: 93320 217.724 34.9205 -11.3579 -26.8966 377.663 -62.418 81.1835 -25.8819 345.338 PRESSAVG: 93320 -76.2089 -67.9257 -75.2822 -148.376 245.315 -51.0608 61.1959 -7.41247 -96.7565 GPRESSAVG: 93320 -75.1582 -67.866 -79.5372 -143.869 246.039 -42.4378 75.3534 -22.0515 -98.7175 TIMING: 93320 CPU: 282.736, 0.00293741/step Wall: 282.736, 0.00293742/step, 0.33183 hours remaining, 206.988281 MB of memory in use. ENERGY: 93320 744.0948 2036.7271 1996.5337 119.6870 -206565.1576 18401.0738 112.4033 0.0000 34504.8330 -148649.8051 301.3393 -183154.6380 -148552.9600 300.1660 277.4193 313.5751 555768.7014 24.1165 24.0544 PRESSURE: 93360 -44.879 121.469 14.2685 109.678 219.985 -39.6923 -36.6107 48.9141 46.1896 GPRESSURE: 93360 -10.4279 57.5337 33.9743 111.656 248.897 -30.106 -42.3594 57.7948 78.6454 PRESSAVG: 93360 28.4109 111.719 30.6451 53.4545 71.2506 -77.0802 54.118 -12.9168 -112.3 GPRESSAVG: 93360 21.0281 118.743 37.0172 38.9241 78.0898 -91.4301 47.6971 5.38088 -111.017 TIMING: 93360 CPU: 282.855, 0.00296439/step Wall: 282.855, 0.00296439/step, 0.334844 hours remaining, 206.988281 MB of memory in use. ENERGY: 93360 710.7312 2097.0412 1974.9318 110.3479 -205864.2878 17842.4252 114.4102 0.0000 34454.5162 -148559.8840 300.8999 -183014.4002 -148459.0392 300.1685 73.7650 105.7047 557089.4653 -4.2127 -3.9664 PRESSURE: 93400 270.022 -0.136654 168.584 27.679 161.647 -30.8412 7.5615 81.3754 168.061 GPRESSURE: 93400 335.15 -14.0975 192.359 69.6548 116.78 -3.31783 6.21868 61.859 237.579 PRESSAVG: 93400 74.3165 34.3585 151.118 46.3733 50.9223 -38.8626 28.1626 70.1913 -28.7526 GPRESSAVG: 93400 78.2325 29.2828 153.56 67.329 48.8747 -40.3013 29.0094 62.1698 -30.8401 TIMING: 93400 CPU: 282.972, 0.00293708/step Wall: 282.972, 0.00293708/step, 0.331727 hours remaining, 206.988281 MB of memory in use. ENERGY: 93400 692.1394 2114.4654 1987.5426 119.7304 -206111.4889 17967.6508 117.5492 0.0000 34549.1201 -148563.2911 301.7261 -183112.4112 -148462.9085 301.4202 199.9100 229.8365 556914.2986 32.1621 32.0891 PRESSURE: 93440 -81.8454 -53.1439 180.967 -30.4629 -100.562 -88.6416 51.043 4.84307 -34.1101 GPRESSURE: 93440 -50.5452 -13.2406 157.115 -108.742 -23.3951 -116.867 77.196 -6.78412 -52.4404 PRESSAVG: 93440 73.4202 8.89461 76.4323 34.8728 0.199956 -101.3 -67.1831 -10.8124 -23.8522 GPRESSAVG: 93440 71.1474 8.36384 69.7702 27.0181 1.57893 -95.8033 -75.3667 -6.57919 -23.6164 TIMING: 93440 CPU: 283.089, 0.00290163/step Wall: 283.089, 0.00290163/step, 0.327691 hours remaining, 206.988281 MB of memory in use. ENERGY: 93440 760.1268 2082.5097 1978.9168 110.3665 -205864.5351 17787.6906 103.8800 0.0000 34472.2099 -148568.8348 301.0544 -183041.0447 -148473.0115 300.8337 -72.1727 -42.1269 557457.9249 16.5893 16.3700 PRESSURE: 93480 114.428 -19.7573 -51.0098 -15.6523 152.677 -42.7358 -126.878 30.801 97.8774 GPRESSURE: 93480 137.094 51.9482 5.95803 7.85875 138.334 -67.084 -66.8586 25.483 182.855 PRESSAVG: 93480 -114.603 104.259 78.1388 116.617 100.789 -125.168 -37.0596 -32.3454 -30.8913 GPRESSAVG: 93480 -109.707 103.764 78.6738 116.307 101.797 -125.227 -28.5536 -29.3674 -36.5862 TIMING: 93480 CPU: 283.207, 0.00295544/step Wall: 283.207, 0.00295544/step, 0.333735 hours remaining, 206.988281 MB of memory in use. ENERGY: 93480 733.9041 2040.1601 2003.3106 130.1673 -206265.1187 18062.2310 103.0036 0.0000 34558.5890 -148633.7531 301.8088 -183192.3421 -148539.4496 300.4131 121.6609 152.7613 557333.3200 -14.9019 -14.8321 PRESSURE: 93520 -298.607 -291.461 60.53 -310.641 -251.431 155.017 107.513 169.561 -46.263 GPRESSURE: 93520 -261.884 -229.42 -47.7518 -345.404 -208.124 160.22 175.443 156.453 -24.6385 PRESSAVG: 93520 -29.4711 -154.065 -5.71529 -161.122 -16.4437 84.2703 -12.4583 125.955 138.502 GPRESSAVG: 93520 -32.1865 -157.727 -18.8364 -159.676 -18.5941 70.4406 -6.40875 125.162 144.494 TIMING: 93520 CPU: 283.325, 0.00295301/step Wall: 283.325, 0.00295301/step, 0.333428 hours remaining, 206.988281 MB of memory in use. ENERGY: 93520 787.5292 2078.9257 2009.4143 115.2204 -205699.8631 17595.2890 113.5716 0.0000 34397.6473 -148602.2655 300.4032 -182999.9128 -148510.0953 300.7835 -198.7669 -164.8822 557793.8416 30.8624 31.2378 PRESSURE: 93560 41.9464 -57.1397 63.4056 -53.0343 -3.52254 -74.8227 75.8889 -26.401 -85.3438 GPRESSURE: 93560 95.0103 30.4648 68.7992 -74.6548 -32.8705 17.4177 109.745 -97.8549 -22.1716 PRESSAVG: 93560 -110.316 -103.736 -40.2143 -121.379 -17.745 34.6491 13.9293 63.2763 65.5809 GPRESSAVG: 93560 -107.994 -96.8585 -32.8991 -123.617 -20.226 46.901 12.9273 57.7979 65.5769 TIMING: 93560 CPU: 283.443, 0.00294631/step Wall: 283.443, 0.00294631/step, 0.332638 hours remaining, 206.988281 MB of memory in use. ENERGY: 93560 764.4380 2081.1392 1987.2075 113.3737 -206034.4243 17808.2068 119.9707 0.0000 34441.7954 -148718.2931 300.7888 -183160.0885 -148625.7901 300.3732 -15.6400 13.3227 557238.2811 -20.8266 -20.8809 PRESSURE: 93600 -73.179 -33.4703 -167.046 -41.172 -105.045 8.80115 -132.316 94.1561 55.4429 GPRESSURE: 93600 -70.0858 5.28273 -173.616 6.28183 -37.8655 -7.10895 -15.2641 62.3525 93.5124 PRESSAVG: 93600 43.783 -27.5343 66.0355 -18.5521 -8.01591 -29.3561 68.1131 42.7987 -2.84694 GPRESSAVG: 93600 38.9294 -16.2048 73.3555 -26.0106 -4.94957 -23.1165 51.6549 44.5675 -1.1599 TIMING: 93600 CPU: 283.562, 0.00297483/step Wall: 283.562, 0.00297483/step, 0.335826 hours remaining, 206.988281 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: 93600 727.1381 2054.0656 1987.4058 128.9966 -205990.7957 17767.1814 113.3512 0.0000 34415.6261 -148797.0310 300.5602 -183212.6571 -148695.5830 299.5801 -40.9270 -4.8130 557610.1692 10.9734 10.9400 PRESSURE: 93640 -223.339 72.2221 73.519 40.7045 88.6162 65.24 115.592 142.735 -79.4087 GPRESSURE: 93640 -164.92 65.5519 54.4835 9.50933 80.5847 110.918 172.421 132.136 -29.0523 PRESSAVG: 93640 36.1771 -28.4415 -83.7379 -46.3962 44.2899 -52.5072 -36.4804 30.4159 -30.8826 GPRESSAVG: 93640 35.7577 -43.7954 -82.7215 -35.4119 40.4749 -44.5147 -25.0566 25.9842 -28.7717 TIMING: 93640 CPU: 283.68, 0.00294457/step Wall: 283.68, 0.00294457/step, 0.332376 hours remaining, 206.988281 MB of memory in use. ENERGY: 93640 747.0805 2039.6438 2000.3682 118.1028 -205873.9557 17718.3468 110.6323 0.0000 34321.2002 -148818.5811 299.7356 -183139.7813 -148721.2201 299.5014 -71.3772 -37.7959 557817.1900 16.5281 15.8203 PRESSURE: 93680 20.4543 171.057 61.6131 164.042 156.801 -75.427 112.057 40.9482 234.301 GPRESSURE: 93680 100.914 194.928 -21.884 149.591 172.967 -55.6963 65.0188 -17.9454 243.567 PRESSAVG: 93680 -29.8229 124.428 75.6436 105.053 -41.3338 -101.535 116.371 -2.9681 -56.0327 GPRESSAVG: 93680 -26.7184 127.906 71.9142 93.5853 -34.4397 -106.553 104.085 -3.82237 -65.7172 TIMING: 93680 CPU: 283.796, 0.00292372/step Wall: 283.796, 0.00292372/step, 0.32999 hours remaining, 206.988281 MB of memory in use. ENERGY: 93680 750.7546 2085.8621 1961.6580 114.5750 -205967.1522 17776.0352 116.5992 0.0000 34302.8034 -148858.8646 299.5749 -183161.6680 -148774.3549 299.4348 137.1857 172.4827 557105.2469 -42.3965 -42.2918 PRESSURE: 93720 51.9941 -33.4811 17.4887 -14.1105 -16.7892 -16.5202 24.9632 89.6153 -39.0431 GPRESSURE: 93720 126.529 32.1248 58.7 -98.142 -24.1375 -161.822 1.68024 176.177 -8.90813 PRESSAVG: 93720 138.169 69.2452 60.6787 78.3811 38.0411 -86.1573 107.506 30.4983 -15.4435 GPRESSAVG: 93720 141.819 65.3376 52.4438 91.9946 30.5221 -94.1945 118.97 30.7932 -11.0489 TIMING: 93720 CPU: 283.914, 0.0029286/step Wall: 283.914, 0.0029286/step, 0.330509 hours remaining, 206.988281 MB of memory in use. ENERGY: 93720 724.4850 2093.9779 1971.3204 123.8559 -206032.0026 17803.3621 111.1395 0.0000 34314.8656 -148888.9963 299.6803 -183203.8619 -148795.9554 298.8228 -1.2794 31.1611 557011.1541 53.5889 53.7640 PRESSURE: 93760 37.9582 -49.5574 -9.84057 19.3276 -79.4023 -240.333 1.71909 -108.711 -308.18 GPRESSURE: 93760 9.8781 -79.7661 -102.836 -58.2152 -70.9779 -346.858 -42.6823 33.7367 -202.033 PRESSAVG: 93760 85.9198 -52.9892 -50.8008 4.78128 -62.1609 -138.79 -52.9826 -14.2478 -36.0026 GPRESSAVG: 93760 84.5424 -53.7133 -40.8215 2.58684 -61.2896 -136.993 -50.8432 -3.41438 -37.1278 TIMING: 93760 CPU: 284.031, 0.00294194/step Wall: 284.031, 0.00294194/step, 0.331982 hours remaining, 206.988281 MB of memory in use. ENERGY: 93760 712.5928 2089.6223 1950.1005 116.0287 -205929.1606 17742.4045 116.5863 0.0000 34326.4646 -148875.3610 299.7816 -183201.8256 -148784.7013 300.2324 -116.5413 -87.7110 557447.2418 -4.0813 -4.6250 PRESSURE: 93800 100.473 -199.931 173.958 -108.626 1.17041 -170.419 199.94 -71.3837 -292.845 GPRESSURE: 93800 150.569 -279.192 160.92 -111.665 -5.53791 -157.604 197.329 -168.954 -237.142 PRESSAVG: 93800 50.1863 -242.085 -99.6476 -166.759 52.8574 -155.968 -79.131 -51.8833 -167.386 GPRESSAVG: 93800 52.9437 -247.983 -101.715 -168.682 50.1477 -160.059 -88.6349 -55.7515 -168.825 TIMING: 93800 CPU: 284.148, 0.00292163/step Wall: 284.148, 0.00292163/step, 0.329657 hours remaining, 206.988281 MB of memory in use. ENERGY: 93800 710.1687 2102.8930 1989.7517 109.3211 -205817.8994 17725.9348 122.0503 0.0000 34203.1946 -148854.5851 298.7050 -183057.7797 -148762.8588 299.6963 -63.7339 -30.7037 557986.2558 -21.4473 -21.9111 PRESSURE: 93840 -156.549 -49.3413 -52.971 -21.0294 60.9015 18.2876 16.0046 52.3076 -426.56 GPRESSURE: 93840 -128.58 40.967 31.9406 -113.806 20.4116 108.074 16.3156 25.6011 -310.406 PRESSAVG: 93840 102.558 -143.883 60.3625 -86.2446 155.173 12.3856 109.331 82.3118 -146.12 GPRESSAVG: 93840 103.485 -135.464 66.1762 -79.686 156.716 22.4395 102.977 72.1334 -148.891 TIMING: 93840 CPU: 284.264, 0.00288727/step Wall: 284.264, 0.00288726/step, 0.325748 hours remaining, 206.988281 MB of memory in use. ENERGY: 93840 739.7954 2037.1843 1975.3762 111.1184 -205820.5012 17645.0279 125.1567 0.0000 34312.6464 -148874.1959 299.6609 -183186.8423 -148769.0066 299.1773 -174.0693 -139.5248 558055.9276 37.2037 37.1033 PRESSURE: 93880 -277.013 5.75345 -8.79497 -27.0308 -85.6175 68.946 -4.46973 60.5369 -330.278 GPRESSURE: 93880 -248.419 55.8106 22.5357 -10.1343 -115.977 86.2787 -9.43961 99.7323 -235.256 PRESSAVG: 93880 -128.645 5.56729 -41.141 2.80117 108.23 -71.0603 4.68231 -59.9764 24.0155 GPRESSAVG: 93880 -130.175 15.2374 -47.8609 -7.0047 108.175 -83.8202 12.4357 -43.6639 25.5504 TIMING: 93880 CPU: 284.379, 0.00288183/step Wall: 284.379, 0.00288183/step, 0.325103 hours remaining, 206.988281 MB of memory in use. ENERGY: 93880 727.4367 2094.0138 1962.1975 113.1560 -205809.5179 17460.4040 117.0723 0.0000 34503.1353 -148832.1022 301.3245 -183335.2375 -148733.8608 300.2627 -230.9693 -199.8841 557861.2738 1.2001 1.1836 PRESSURE: 93920 -215.986 15.9431 27.8598 -15.9754 -267.56 122.826 -37.8032 23.388 120.546 GPRESSURE: 93920 -199.15 22.7678 24.6854 -57.8313 -218.843 107.419 -72.6137 95.3742 153.945 PRESSAVG: 93920 -133.146 -110.176 -51.7819 -146.669 17.627 105.361 -85.3663 42.6028 17.4834 GPRESSAVG: 93920 -135.823 -122.099 -49.7837 -143.562 21.2677 112.137 -89.9693 32.5482 17.5685 TIMING: 93920 CPU: 284.496, 0.00292892/step Wall: 284.496, 0.00292892/step, 0.330382 hours remaining, 206.988281 MB of memory in use. ENERGY: 93920 768.3041 2059.6881 2005.7639 113.3808 -205803.7030 17569.3599 123.3591 0.0000 34328.3337 -148835.5134 299.7979 -183163.8471 -148736.0246 299.6619 -121.0001 -88.0160 558085.5538 -32.6785 -32.3291 PRESSURE: 93960 -284.043 121.38 -2.51882 95.1994 32.1377 149.679 -72.7675 -3.26749 -93.0255 GPRESSURE: 93960 -244.639 96.1658 43.0862 46.8728 42.3008 167.466 -121.362 -62.0751 -45.7234 PRESSAVG: 93960 -131.358 77.0839 64.1504 42.4047 -27.3295 165.671 -8.18548 47.8864 72.4974 GPRESSAVG: 93960 -133.397 80.3615 61.9854 41.6965 -28.0212 164.977 -3.01737 49.2296 74.729 TIMING: 93960 CPU: 284.613, 0.00291966/step Wall: 284.613, 0.00291966/step, 0.329305 hours remaining, 206.988281 MB of memory in use. ENERGY: 93960 724.4839 2105.7720 1980.0384 111.8672 -205909.4833 17817.2883 117.4038 0.0000 34286.7270 -148765.9026 299.4345 -183052.6296 -148666.3947 299.8948 -114.9771 -82.6873 558723.9928 -28.7301 -28.8965 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94000 167.082 -102.14 -18.3147 -127.759 22.6018 358.214 -8.31554 148.885 139.113 GPRESSURE: 94000 223.649 -114.13 -46.5591 -101.114 44.9397 299.226 -57.6996 148.162 163.222 PRESSAVG: 94000 -57.3578 -0.0172794 -31.2743 -24.9516 8.11934 273.812 -74.8387 78.7172 76.2851 GPRESSAVG: 94000 -59.031 2.55536 -29.2084 -26.4921 4.71238 263.23 -78.3075 82.9778 79.7395 TIMING: 94000 CPU: 284.906, 0.00731926/step Wall: 284.906, 0.00731926/step, 0.82545 hours remaining, 206.988281 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: 94000 688.2943 2121.8104 2017.4532 111.5708 -206061.8844 17924.5093 115.4992 0.0000 34231.2095 -148851.5377 298.9497 -183082.7471 -148755.9024 300.4243 109.5990 143.9367 557675.6257 9.0155 8.4737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 PRESSURE: 94040 -136.469 78.6117 -15.831 82.6479 -82.7242 202.614 83.481 -6.70595 -316.245 GPRESSURE: 94040 -61.6583 84.6929 -9.18584 68.198 -79.5167 202.065 73.7687 -68.2729 -298.278 PRESSAVG: 94040 37.1986 -20.9141 -147.458 -25.5195 43.0212 137.076 -66.243 -56.2826 -121.217 GPRESSAVG: 94040 38.6215 -28.7616 -144.975 -23.3961 48.2363 145.199 -66.0659 -63.5698 -128.787 TIMING: 94040 CPU: 285.104, 0.00497/step Wall: 285.104, 0.00496999/step, 0.56045 hours remaining, 206.988281 MB of memory in use. ENERGY: 94040 736.4969 2087.5493 1981.0774 111.7116 -205988.4340 17741.1091 127.5843 0.0000 34331.0465 -148871.8589 299.8216 -183202.9054 -148765.8693 299.1334 -178.4793 -146.4843 557608.0594 -13.6659 -13.9765 PRESSURE: 94080 -363.112 132.716 -42.2296 97.4867 -104.404 197.609 78.9328 -81.2883 -421.124 GPRESSURE: 94080 -353.661 125.542 20.6893 42.0156 -38.2521 148.413 10.9379 -17.9067 -400.064 PRESSAVG: 94080 154.341 25.2209 -198.242 10.3381 222.905 237.358 -98.5168 -20.1397 -278.633 GPRESSAVG: 94080 154.225 34.8533 -188.631 0.875538 218.37 237.143 -101.09 -14.3986 -273.644 TIMING: 94080 CPU: 285.222, 0.00292831/step Wall: 285.222, 0.00292831/step, 0.330183 hours remaining, 206.988281 MB of memory in use. ENERGY: 94080 705.4447 2018.0322 1973.8965 114.4720 -205748.8212 17456.0951 129.6849 0.0000 34452.3287 -148898.8671 300.8808 -183351.1958 -148799.5044 300.3230 -296.2136 -263.9925 557936.1014 32.8711 32.9834 PRESSURE: 94120 50.3796 226.999 1.72583 137.776 100.388 321.776 79.1359 118.878 170.575 GPRESSURE: 94120 48.7588 324.632 26.8346 34.0198 111.47 230.941 19.2548 220.54 258.993 PRESSAVG: 94120 14.549 169.11 16.9457 96.9345 45.5727 333.206 120.185 62.5245 -152.46 GPRESSAVG: 94120 14.9287 171.493 7.59297 105.672 47.0315 327.36 121.087 75.4207 -153.08 TIMING: 94120 CPU: 285.338, 0.00291208/step Wall: 285.338, 0.00291209/step, 0.328322 hours remaining, 206.988281 MB of memory in use. ENERGY: 94120 743.0922 2059.1590 2003.3614 116.1216 -206270.5774 17942.5634 120.8883 0.0000 34354.2784 -148931.1131 300.0245 -183285.3915 -148837.0695 300.1506 107.1140 139.7407 555861.0096 -30.7796 -30.3734 PRESSURE: 94160 -27.5792 223.779 -138.489 165.971 116.234 94.301 -59.3103 105.02 45.2515 GPRESSURE: 94160 -3.53431 255.314 -197.783 142.439 167.536 93.5535 -89.2639 115.041 76.9061 PRESSAVG: 94160 -82.5951 156.007 -95.0425 81.1776 -10.46 98.9346 -11.944 22.3983 50.1085 GPRESSAVG: 94160 -87.0403 148.754 -97.8243 76.4207 -7.50181 112.418 -13.3957 7.99483 51.9243 TIMING: 94160 CPU: 285.455, 0.00291812/step Wall: 285.455, 0.00291812/step, 0.328969 hours remaining, 206.988281 MB of memory in use. ENERGY: 94160 681.3754 2027.1793 2013.8495 95.6198 -205909.5467 17701.7143 113.5151 0.0000 34349.2647 -148927.0286 299.9807 -183276.2933 -148831.9750 300.4145 44.6355 80.3027 556070.9202 -14.3155 -14.2059 PRESSURE: 94200 79.2963 -96.8054 -201.351 -92.2928 -89.1337 -63.8785 -0.479775 -33.7708 -235.889 GPRESSURE: 94200 136.906 -55.5591 -98.0732 -204.682 -116.04 -97.511 -8.74106 88.9173 -181.744 PRESSAVG: 94200 -77.0655 81.3811 -98.4107 55.0113 94.1847 5.34977 31.2659 42.3401 -43.7434 GPRESSAVG: 94200 -67.7195 78.9748 -100.989 51.3215 90.1312 -2.24381 37.2018 40.7214 -50.0982 TIMING: 94200 CPU: 285.57, 0.00288451/step Wall: 285.57, 0.00288451/step, 0.325149 hours remaining, 206.988281 MB of memory in use. ENERGY: 94200 683.5845 2147.5156 1984.6268 117.5923 -205930.9831 17633.1417 117.9799 0.0000 34286.2942 -148960.2481 299.4307 -183246.5423 -148871.4447 300.4849 -81.9088 -53.6259 556538.5624 -8.8747 -9.2288 PRESSURE: 94240 -197.183 -131.144 -165.768 -139.27 -178.923 -40.3718 64.0416 -21.2514 -297.871 GPRESSURE: 94240 -178.891 -41.0848 -134.983 -181.581 -104.493 -161.075 121.298 10.4964 -283.754 PRESSAVG: 94240 138.139 -91.4449 -184.578 -87.9757 -74.9752 -109.327 45.773 -82.9132 -131.01 GPRESSAVG: 94240 136.779 -89.9372 -177.45 -80.2559 -73.1548 -104.6 48.1636 -88.3822 -131.191 TIMING: 94240 CPU: 285.685, 0.0028804/step Wall: 285.685, 0.0028804/step, 0.324653 hours remaining, 206.988281 MB of memory in use. ENERGY: 94240 757.9691 2079.3217 1981.4228 106.6279 -205679.9578 17459.4060 115.9392 0.0000 34159.4814 -149019.7896 298.3232 -183179.2710 -148927.7728 299.3876 -224.6591 -189.0462 556243.6833 -22.6154 -22.5222 PRESSURE: 94280 78.4375 63.6636 -129.347 -20.4383 7.11936 124.965 -40.3021 89.0117 -126.297 GPRESSURE: 94280 141.221 1.31668 -133.552 27.7515 28.6414 149.722 -18.9912 66.5051 -117.874 PRESSAVG: 94280 -95.1743 -74.8508 -67.185 -123.565 38.9411 69.9531 94.4337 57.8389 -64.3762 GPRESSAVG: 94280 -103.197 -81.7132 -70.857 -115.787 41.9512 56.5396 89.791 65.147 -58.4093 TIMING: 94280 CPU: 285.802, 0.00291817/step Wall: 285.802, 0.00291817/step, 0.328878 hours remaining, 206.988281 MB of memory in use. ENERGY: 94280 709.3800 2067.2625 1983.8947 126.3171 -206297.5030 17963.7844 121.8919 0.0000 34359.7494 -148965.2231 300.0722 -183324.9725 -148867.6683 300.2269 -13.5800 17.3293 556111.4643 -40.2031 -39.8849 PRESSURE: 94320 -90.6486 198.779 -68.6302 96.076 -138.14 -49.5592 -98.9939 -108.44 -20.5186 GPRESSURE: 94320 -51.3297 170.982 -55.2312 72.0395 -128.565 -85.0813 -39.6723 -119.199 29.8493 PRESSAVG: 94320 143.684 148.111 -41.9298 53.5214 -49.9527 4.04501 -8.00737 -36.0072 3.64122 GPRESSAVG: 94320 148.078 147.329 -42.039 48.4137 -58.1916 9.70839 -5.52011 -31.8695 8.12483 TIMING: 94320 CPU: 285.918, 0.00290242/step Wall: 285.918, 0.00290242/step, 0.32707 hours remaining, 206.988281 MB of memory in use. ENERGY: 94320 745.2398 2054.8815 1976.9919 119.4846 -206373.7784 17779.9946 114.7249 0.0000 34519.8545 -149062.6066 301.4705 -183582.4611 -148975.7557 301.1634 -83.1026 -50.0152 555722.8653 32.4574 32.6703 PRESSURE: 94360 -24.2489 -30.6533 145.494 -136.912 122.682 -22.7666 130.445 -123.373 29.6558 GPRESSURE: 94360 -8.60166 -51.1626 110.88 -172.966 166.978 114.106 99.1592 -125.865 67.0994 PRESSAVG: 94360 -26.8919 115.532 113.838 13.6814 -74.901 13.1521 77.1978 -59.379 52.4689 GPRESSAVG: 94360 -29.3794 118.592 117.946 18.1351 -67.4453 18.2676 70.3166 -64.5641 47.6269 TIMING: 94360 CPU: 286.035, 0.00293165/step Wall: 286.035, 0.00293165/step, 0.330331 hours remaining, 206.988281 MB of memory in use. ENERGY: 94360 746.5364 2061.3521 1988.6698 111.6288 -206150.9286 17942.9519 108.8606 0.0000 34227.0457 -148963.8832 298.9133 -183190.9289 -148867.5264 300.2809 42.6962 75.1586 555439.3472 -16.4413 -16.3993 PRESSURE: 94400 -217.606 270.714 -21.6536 197.291 -287.078 95.2587 -2.49499 -23.3832 -334.521 GPRESSURE: 94400 -177.87 371.874 -81.2069 179.526 -276.041 93.5888 41.4956 -16.683 -281.799 PRESSAVG: 94400 66.5434 104.34 -48.9093 8.9094 -54.4096 66.6632 -47.8372 -51.0294 66.5842 GPRESSAVG: 94400 71.1808 105.805 -54.4579 -4.47648 -59.3058 61.4912 -38.3179 -52.0762 66.3528 TIMING: 94400 CPU: 286.15, 0.00287445/step Wall: 286.15, 0.00287446/step, 0.323855 hours remaining, 206.988281 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: 94400 727.2585 2087.9738 1960.7426 102.3509 -205934.8238 17448.4022 112.6981 0.0000 34468.9197 -149026.4781 301.0256 -183495.3978 -148934.0445 300.8307 -279.7352 -245.2366 556365.8296 26.2393 26.0759 PRESSURE: 94440 179.151 8.75449 -127.135 -18.0309 -205.735 48.2819 -96.6814 -8.22764 -177.776 GPRESSURE: 94440 226.731 60.9961 -147.224 -55.2674 -166.411 43.6257 -73.7077 -6.20432 -174.868 PRESSAVG: 94440 116.37 66.6218 -90.2136 18.7156 -180.257 30.2844 -61.8234 -59.439 -23.5623 GPRESSAVG: 94440 114.06 74.6796 -91.056 19.2864 -179.115 27.7581 -66.5423 -59.1102 -22.8021 TIMING: 94440 CPU: 286.266, 0.0028793/step Wall: 286.266, 0.0028793/step, 0.32437 hours remaining, 206.988281 MB of memory in use. ENERGY: 94440 725.9507 2040.6322 1984.0150 111.2388 -205854.5098 17597.0256 115.8437 0.0000 34290.2497 -148989.5541 299.4653 -183279.8039 -148899.4764 299.9036 -68.1199 -38.1826 556171.0275 -29.1497 -29.2858 PRESSURE: 94480 -300.713 -184.212 22.9445 -204.784 37.4812 -58.7558 33.7568 -196.628 138.129 GPRESSURE: 94480 -290.198 -152.457 -11.0996 -229.947 102.483 -147.285 130.756 -105.915 161.131 PRESSAVG: 94480 107.806 -56.0773 -37.8622 -77.8801 -118.318 9.18587 -33.1197 -68.6964 110.077 GPRESSAVG: 94480 104.208 -60.879 -41.5788 -66.3542 -115.446 -2.14386 -37.2068 -56.6517 111.358 TIMING: 94480 CPU: 286.381, 0.00287734/step Wall: 286.381, 0.00287734/step, 0.324117 hours remaining, 206.988281 MB of memory in use. ENERGY: 94480 762.2590 2066.0605 1968.0145 125.3637 -205833.7898 17698.9595 109.8716 0.0000 34099.6768 -149003.5843 297.8010 -183103.2611 -148901.3953 298.9681 -41.7009 -8.8613 555684.1531 33.1882 33.3733 PRESSURE: 94520 63.9837 69.2123 38.2089 48.657 33.8868 126.203 90.2074 -3.06784 224.147 GPRESSURE: 94520 103.447 44.6456 -81.0792 10.8371 28.369 138.319 174.193 -54.294 273.717 PRESSAVG: 94520 -22.6866 -129.891 -3.5464 -145.308 -47.4074 72.0312 30.1966 -69.9344 172.584 GPRESSAVG: 94520 -16.9562 -140.744 0.357589 -144.014 -49.2692 91.7745 36.2482 -88.6071 168.889 TIMING: 94520 CPU: 286.497, 0.0029011/step Wall: 286.497, 0.0029011/step, 0.32676 hours remaining, 206.988281 MB of memory in use. ENERGY: 94520 711.8728 2049.1728 1977.8379 117.8148 -206104.6097 17891.1659 108.7323 0.0000 34270.7770 -148977.2361 299.2952 -183248.0131 -148887.3896 299.4638 107.3392 135.1774 556460.6502 34.1632 34.2212 PRESSURE: 94560 -105.062 -32.6311 -7.06957 -52.1699 -237.369 -36.094 -39.5665 -190.333 -45.5014 GPRESSURE: 94560 -38.752 2.6103 -26.6175 -73.5014 -247.415 -31.6674 65.8801 -160.251 -4.39676 PRESSAVG: 94560 61.6278 6.52935 3.70129 -19.0163 -66.5187 61.9538 19.7443 -89.7674 -53.5005 GPRESSAVG: 94560 71.1127 17.103 6.12828 -20.6987 -74.0122 58.7745 27.3738 -86.1053 -53.8079 TIMING: 94560 CPU: 286.613, 0.0029185/step Wall: 286.613, 0.0029185/step, 0.328689 hours remaining, 206.988281 MB of memory in use. ENERGY: 94560 744.4519 2018.2108 1983.5898 126.5919 -206143.6005 17810.2346 122.7022 0.0000 34378.6096 -148959.2097 300.2369 -183337.8193 -148865.9600 299.6642 -129.3109 -96.8545 557174.5070 -19.4638 -18.9025 PRESSURE: 94600 71.2805 34.9489 144.48 7.57419 -1.04257 76.7719 67.9013 51.2205 -151.825 GPRESSURE: 94600 95.2934 2.37608 160.73 25.2303 3.37953 -36.0352 60.7848 141.202 -65.9307 PRESSAVG: 94600 28.7036 13.7676 66.5077 -14.6196 -50.7721 67.8479 -0.192758 -22.6719 -37.6541 GPRESSAVG: 94600 14.3617 17.0426 73.3408 -20.6482 -40.3644 59.2668 -10.2828 -9.73159 -34.1969 TIMING: 94600 CPU: 286.729, 0.00288868/step Wall: 286.729, 0.00288868/step, 0.325298 hours remaining, 207.093750 MB of memory in use. ENERGY: 94600 713.7665 2069.5889 1974.5064 97.9823 -206011.2878 17831.9287 125.9666 0.0000 34240.5623 -148956.9861 299.0313 -183197.5484 -148853.2402 299.2070 -27.1957 10.9141 556065.8638 -19.9075 -20.0665 PRESSURE: 94640 -327.24 21.2915 -31.5892 15.6986 99.6624 -200.866 -31.7679 -122.814 103.549 GPRESSURE: 94640 -252.73 -46.7093 -42.6571 54.7822 88.7271 -221.706 -71.8331 -167.657 137.699 PRESSAVG: 94640 -98.0726 65.3101 33.4292 50.6182 14.3956 -13.1223 -6.42801 18.4013 85.6177 GPRESSAVG: 94640 -92.017 64.966 32.3517 49.0821 11.6249 -5.57179 -8.16691 12.0564 82.0808 TIMING: 94640 CPU: 286.844, 0.00288226/step Wall: 286.844, 0.00288226/step, 0.324543 hours remaining, 207.093750 MB of memory in use. ENERGY: 94640 716.2986 2096.1810 1982.4318 120.6549 -205991.8393 17674.9375 107.1947 0.0000 34352.1920 -148941.9489 300.0062 -183294.1409 -148835.1538 298.8312 -41.3428 -8.7680 555185.8714 0.6469 0.5629 PRESSURE: 94680 -321.512 138.832 67.0214 102.38 -86.0147 -211.592 42.219 -149.48 -546.411 GPRESSURE: 94680 -337.682 150.817 7.05203 72.3785 -25.901 -112.504 -45.0901 -197.651 -481.917 PRESSAVG: 94680 -114.112 -40.7122 28.4406 -56.5163 -11.4175 -89.2677 31.1573 -13.6153 -42.2304 GPRESSAVG: 94680 -118.058 -43.3763 16.8847 -47.4991 -6.83785 -94.0268 38.4058 -17.4236 -42.2453 TIMING: 94680 CPU: 286.962, 0.00293278/step Wall: 286.962, 0.00293278/step, 0.330198 hours remaining, 207.093750 MB of memory in use. ENERGY: 94680 773.9486 2088.0559 1995.4404 110.0513 -205719.9739 17494.3081 98.7695 0.0000 34238.9334 -148920.4668 299.0171 -183159.4001 -148819.9944 299.2492 -317.9793 -281.8333 557289.9797 -55.9201 -55.7137 PRESSURE: 94720 -57.8186 135.099 -83.3296 103.289 -138.768 -146.423 -101.581 -80.9869 139.118 GPRESSURE: 94720 10.1371 170.795 -18.8574 65.7377 -124.966 -111.536 -210.351 -82.9996 157.329 PRESSAVG: 94720 11.5803 36.8371 -68.9006 -0.927978 25.3765 -18.391 -92.4865 38.02 -81.063 GPRESSAVG: 94720 13.0096 54.5465 -55.0089 -11.9783 25.3448 -9.05172 -93.0416 30.5571 -81.223 TIMING: 94720 CPU: 287.079, 0.00292876/step Wall: 287.079, 0.00292877/step, 0.329714 hours remaining, 207.093750 MB of memory in use. ENERGY: 94720 726.5476 2077.8911 1981.0982 117.6833 -205763.1215 17515.6702 106.5391 0.0000 34267.2423 -148970.4497 299.2643 -183237.6920 -148868.1086 299.6681 -19.1562 14.1668 556707.5290 -14.7021 -14.2895 PRESSURE: 94760 7.68315 -91.456 101.04 -89.1349 25.0386 -110.416 90.3929 -9.02468 64.5348 GPRESSURE: 94760 45.9513 -105.556 66.0596 -31.1606 36.9355 -60.2724 125.37 6.08397 115.336 PRESSAVG: 94760 -42.6647 98.1876 14.1905 68.8232 -64.915 -84.4626 4.71065 -2.7633 38.3965 GPRESSAVG: 94760 -43.677 86.1913 7.93529 71.734 -69.9532 -80.3766 2.78751 4.31544 44.2306 TIMING: 94760 CPU: 287.195, 0.0028949/step Wall: 287.195, 0.0028949/step, 0.325869 hours remaining, 207.093750 MB of memory in use. ENERGY: 94760 728.5081 2061.8424 1991.7138 121.5481 -206013.4966 17739.6001 112.7233 0.0000 34301.3087 -148956.2521 299.5619 -183257.5608 -148855.5416 298.6738 32.4188 66.0742 557032.2906 -23.0611 -23.1332 PRESSURE: 94800 -21.192 -134.81 -151.586 -15.8234 195.593 -129.231 -137.117 -20.8069 140.249 GPRESSURE: 94800 41.9414 -142.777 -186.029 42.0727 235.777 -200.901 -35.5216 49.1582 137.167 PRESSAVG: 94800 25.7633 -42.6629 35.6747 20.2527 -107.554 -80.0196 36.6328 36.8353 86.9704 GPRESSAVG: 94800 27.943 -44.6189 26.3932 18.2755 -108.449 -84.4241 45.0825 36.7526 86.4591 TIMING: 94800 CPU: 287.311, 0.00291062/step Wall: 287.311, 0.00291062/step, 0.327607 hours remaining, 207.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 94800 730.1945 2050.1142 1983.8379 122.9707 -206421.3072 17977.6810 117.8014 0.0000 34484.0762 -148954.6313 301.1580 -183438.7075 -148858.7360 300.3070 104.8833 138.2951 556599.2187 1.7264 1.9844 PRESSURE: 94840 -11.0339 -111.189 -26.5308 17.0286 175.925 38.7906 -91.9898 -47.7273 356.402 GPRESSURE: 94840 35.324 -184.827 -36.8738 -4.91462 233.493 -24.5296 -34.3814 -57.3321 360.274 PRESSAVG: 94840 2.59851 -135.658 37.8027 2.45784 105.571 -76.6226 16.331 -63.5612 1.25637 GPRESSAVG: 94840 -0.353592 -144.82 50.5704 7.53418 110.989 -79.7577 6.2014 -61.9442 -0.703316 TIMING: 94840 CPU: 287.427, 0.00290063/step Wall: 287.427, 0.00290063/step, 0.32645 hours remaining, 207.093750 MB of memory in use. ENERGY: 94840 743.0828 2083.5027 1998.8121 113.9885 -206182.4824 17966.9346 123.0687 0.0000 34307.1600 -148845.9330 299.6130 -183153.0930 -148753.5695 301.3367 173.7645 209.6969 556561.0793 36.4755 36.6440 PRESSURE: 94880 -236.118 -197.705 -64.5071 -171.777 -206.233 102.754 -67.0736 -80.8483 -95.3286 GPRESSURE: 94880 -238.298 -192.855 -1.87699 -108.252 -145.993 54.7938 -44.4643 -130.726 -51.9204 PRESSAVG: 94880 -18.53 -12.4649 24.5246 61.6528 -73.2206 65.4348 -16.41 -78.3591 218.054 GPRESSAVG: 94880 -17.5806 -1.53012 19.0868 65.7312 -81.7351 60.3697 -10.9597 -78.591 225.163 TIMING: 94880 CPU: 287.542, 0.00287464/step Wall: 287.542, 0.00287464/step, 0.323493 hours remaining, 207.093750 MB of memory in use. ENERGY: 94880 739.4560 2076.9009 1998.5035 120.6282 -205961.9828 17682.6464 114.8955 0.0000 34374.6229 -148854.3295 300.2021 -183228.9523 -148758.6962 300.9434 -179.2268 -145.4036 558205.7024 42.1010 41.9491 PRESSURE: 94920 10.1467 60.3675 -114.333 28.8624 52.1006 123.663 -28.26 -101.76 20.894 GPRESSURE: 94920 27.334 79.957 -52.839 90.2292 84.8347 117.054 -28.985 -82.2021 83.5318 PRESSAVG: 94920 -83.1948 10.536 -121.338 -0.297686 -63.4949 8.02767 -50.4694 -212.444 67.1945 GPRESSAVG: 94920 -80.7286 1.57684 -120.067 3.86725 -58.0826 18.0378 -51.5051 -211.943 58.7586 TIMING: 94920 CPU: 287.657, 0.00287539/step Wall: 287.657, 0.00287539/step, 0.323545 hours remaining, 207.093750 MB of memory in use. ENERGY: 94920 749.3911 2024.9879 1975.1763 109.8919 -205999.2163 17972.9279 115.0652 0.0000 34266.7544 -148785.0216 299.2601 -183051.7761 -148685.6864 300.7800 27.7138 65.2335 557935.8925 -26.4984 -26.6842 PRESSURE: 94960 -41.3038 25.9992 -119.103 28.6075 4.26128 185.152 -43.499 21.0602 -207.087 GPRESSURE: 94960 7.93654 22.7535 -206.3 12.7032 57.4851 155.417 -15.2627 -24.0353 -209.964 PRESSAVG: 94960 120.717 60.3099 -126.34 38.0762 -131.271 109.306 -41.7188 -84.3713 -51.7097 GPRESSAVG: 94960 118.928 70.8631 -132.115 27.3517 -134.263 101.286 -46.7754 -84.2489 -47.1667 TIMING: 94960 CPU: 287.772, 0.0028712/step Wall: 287.772, 0.0028712/step, 0.323042 hours remaining, 207.093750 MB of memory in use. ENERGY: 94960 723.8095 2056.1878 1987.2825 113.6781 -206058.3828 17795.0371 120.2674 0.0000 34404.6060 -148857.5144 300.4640 -183262.1205 -148758.4662 299.7229 -81.3764 -48.1807 556820.0175 -20.7546 -20.8339 WRITING COORDINATES TO DCD FILE Equilibration.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 274.171 -136.92 -21.3349 -153.953 -133.218 -90.8496 -9.61701 -104.734 -411.416 GPRESSURE: 95000 258.362 -126.009 -142.013 -166.794 -131.426 -53.5095 33.8234 -74.9736 -299.159 PRESSAVG: 95000 77.5195 -63.5339 -132.919 -66.1628 -1.97481 120.502 -87.028 19.9541 -57.6445 GPRESSAVG: 95000 78.831 -78.4867 -122.69 -65.7322 2.62929 125.991 -84.179 15.5568 -64.7965 TIMING: 95000 CPU: 287.951, 0.00447176/step Wall: 287.951, 0.00447176/step, 0.503073 hours remaining, 207.093750 MB of memory in use. ENERGY: 95000 737.0499 2082.4625 1984.2697 110.7221 -206169.3555 17857.3577 122.5966 0.0000 34379.6729 -148895.2240 300.2462 -183274.8969 -148793.8297 300.2871 -90.1541 -57.4078 556786.1891 5.9667 5.5546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 PRESSURE: 95040 -7.60077 107.97 0.837733 60.5488 68.8644 -143.104 -18.0028 20.2478 -62.1303 GPRESSURE: 95040 84.2328 98.8565 -109.573 9.27565 92.4424 -136.899 -5.91736 62.5036 -64.3625 PRESSAVG: 95040 120.181 23.6924 4.9852 -3.0807 -114.846 -152.483 -23.9529 -62.2613 24.0919 GPRESSAVG: 95040 117.573 33.6754 8.46077 -6.62021 -113.637 -144.621 -26.162 -59.6999 25.6945 TIMING: 95040 CPU: 288.069, 0.00295807/step Wall: 288.069, 0.00295807/step, 0.33275 hours remaining, 207.093750 MB of memory in use. ENERGY: 95040 712.2187 2102.8516 1989.7171 127.6348 -206039.1454 17806.5527 115.7050 0.0000 34293.7443 -148890.7212 299.4958 -183184.4655 -148796.4544 299.9005 -0.2889 37.4375 556021.0391 9.8091 9.8768 PRESSURE: 95080 -186.623 38.7018 -66.1199 23.1385 76.4842 47.6731 46.6292 268.073 64.8543 GPRESSURE: 95080 -111.479 -9.03257 -71.0413 22.6617 125.69 88.9186 67.8282 203.818 31.7039 PRESSAVG: 95080 43.32 48.3828 -35.886 10.1248 174.225 -80.4691 17.1923 135.057 -127.498 GPRESSAVG: 95080 44.3648 41.8971 -37.8622 8.54628 168.388 -86.2595 13.0242 142.316 -124.208 TIMING: 95080 CPU: 288.185, 0.00290992/step Wall: 288.185, 0.00290992/step, 0.327302 hours remaining, 207.093750 MB of memory in use. ENERGY: 95080 679.0492 2058.4911 2010.0358 121.0539 -205688.9018 17476.3074 113.9332 0.0000 34371.0481 -148858.9833 300.1709 -183230.0314 -148760.3683 299.6414 -15.0950 15.3051 556269.0657 30.0155 29.5149 PRESSURE: 95120 -195.798 -34.9495 -98.5132 0.225502 -125.916 138.679 101.728 240.991 -307.32 GPRESSURE: 95120 -156.316 -79.0688 -90.6437 123.954 -62.7115 181.749 102.049 180.505 -300.435 PRESSAVG: 95120 -112.286 -57.5285 -147.736 -35.1354 58.7352 79.5351 15.076 241.589 -22.83 GPRESSAVG: 95120 -109.597 -57.8195 -153.621 -26.6522 57.92 71.6321 20.5977 243.032 -25.7939 TIMING: 95120 CPU: 288.301, 0.00289456/step Wall: 288.301, 0.00289456/step, 0.325542 hours remaining, 207.093750 MB of memory in use. ENERGY: 95120 732.8058 2073.9883 1990.9312 107.5617 -205607.6514 17443.4519 116.6869 0.0000 34291.1696 -148851.0560 299.4733 -183142.2256 -148744.3448 299.8507 -209.6779 -173.1542 556472.7535 -25.4602 -25.8237 PRESSURE: 95160 -70.9798 -63.1254 -277.858 -7.01754 -39.3253 -8.25917 -68.4101 75.3744 -66.053 GPRESSURE: 95160 -15.0096 20.7492 -240.738 7.88954 -28.315 11.6226 2.09113 39.0109 -46.9522 PRESSAVG: 95160 51.3904 24.6839 -141.408 63.707 -71.1544 -53.8461 62.8904 24.9197 17.5411 GPRESSAVG: 95160 49.1625 24.0217 -144.763 64.9586 -65.4328 -47.2547 68.5929 14.9665 14.1617 TIMING: 95160 CPU: 288.418, 0.00291494/step Wall: 288.418, 0.00291494/step, 0.327802 hours remaining, 207.093750 MB of memory in use. ENERGY: 95160 756.5491 2078.7325 1981.1222 121.5801 -205649.5520 17472.5020 120.8274 0.0000 34187.1690 -148931.0698 298.5650 -183118.2388 -148834.9197 300.4488 -58.7860 -30.0923 556111.2301 -0.7410 -0.7029 PRESSURE: 95200 -268.582 114.505 -205.741 220.376 -50.3806 30.9786 7.24219 58.2801 -197.171 GPRESSURE: 95200 -204.119 159.005 -192.287 238.894 -10.2642 -8.25582 14.4044 139.121 -200.044 PRESSAVG: 95200 -59.8661 93.1482 -172.26 178.211 32.9369 81.6221 54.7904 151.899 6.88634 GPRESSAVG: 95200 -58.1737 106.618 -168.488 157.872 32.0003 82.6652 51.0993 152.468 7.16387 TIMING: 95200 CPU: 288.534, 0.00290503/step Wall: 288.534, 0.00290502/step, 0.326654 hours remaining, 207.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95200 744.2516 2079.8967 1970.2013 115.9699 -205742.8528 17502.8816 125.1263 0.0000 34327.7771 -148876.7484 299.7930 -183204.5255 -148777.4870 299.6703 -172.0445 -138.1423 556561.1739 -6.6809 -6.3365 PRESSURE: 95240 -128.404 168.023 -161.13 268.025 -5.81123 -141.624 79.251 -183.895 19.9583 GPRESSURE: 95240 -80.443 211.744 -123.099 250.705 51.3345 -65.5055 215.397 -253.762 13.4285 PRESSAVG: 95240 -142.333 -39.8774 -123.793 67.0792 106.533 -21.8479 97.1071 -34.7459 1.6474 GPRESSAVG: 95240 -142.998 -48.225 -135.379 82.3838 102.211 -18.1394 96.33 -31.2466 7.74467 TIMING: 95240 CPU: 288.651, 0.00291546/step Wall: 288.651, 0.00291546/step, 0.327795 hours remaining, 207.093750 MB of memory in use. ENERGY: 95240 780.7630 2026.9029 2015.7746 114.1802 -206221.4201 17875.2377 119.5339 0.0000 34359.4657 -148929.5621 300.0698 -183289.0278 -148836.4890 299.4691 -38.0855 -5.2267 556202.2477 -11.3841 -11.0141 PRESSURE: 95280 -184.93 36.7708 4.58933 107.417 118.662 24.9595 121.96 41.9497 39.0762 GPRESSURE: 95280 -159.457 63.2563 61.1399 82.6902 139.049 27.5832 63.6918 -22.7589 94.6233 PRESSAVG: 95280 -9.5266 -49.6207 -120.469 32.8167 92.0344 -35.0448 52.8518 -65.6751 -54.9977 GPRESSAVG: 95280 -11.5211 -42.0726 -103.76 28.7206 92.775 -43.5822 40.2844 -71.9175 -53.5922 TIMING: 95280 CPU: 288.768, 0.00292428/step Wall: 288.768, 0.00292427/step, 0.328753 hours remaining, 207.093750 MB of memory in use. ENERGY: 95280 730.4741 2007.0636 2003.5513 104.5035 -206181.4108 17877.8410 119.4540 0.0000 34338.5637 -148999.9596 299.8872 -183338.5233 -148903.8632 299.9884 -9.0640 24.7385 555842.5846 9.1700 9.2206 PRESSURE: 95320 -158.616 -187.509 83.971 -143.556 254.251 -193.003 62.5117 -112.887 -187.789 GPRESSURE: 95320 -136.714 -213.562 12.6912 -96.8019 295.007 -106.465 13.75 -63.0417 -145.209 PRESSAVG: 95320 -28.7452 63.473 -4.61952 122.696 203.784 -188.455 56.0668 -140.668 -148.672 GPRESSAVG: 95320 -29.3697 63.1586 -10.6438 128.783 200.079 -184.514 69.0046 -138.074 -145.234 TIMING: 95320 CPU: 288.885, 0.00293989/step Wall: 288.885, 0.00293989/step, 0.330476 hours remaining, 207.093750 MB of memory in use. ENERGY: 95320 717.8158 2059.7098 2006.0557 121.6282 -206369.1315 17970.8881 124.4660 0.0000 34419.1565 -148949.4114 300.5911 -183368.5679 -148852.3114 299.6200 -30.7182 4.3614 556064.8974 8.7889 8.4918 PRESSURE: 95360 -7.90253 69.267 -41.3264 95.118 -7.27537 -6.33659 -170.657 85.8328 -31.1458 GPRESSURE: 95360 10.234 69.8698 -20.0561 90.4956 35.3298 35.8925 -178.144 -19.8926 18.1348 PRESSAVG: 95360 -55.9735 74.3321 108.188 105.789 175.655 -104.023 17.0298 3.08786 -90.2823 GPRESSAVG: 95360 -50.7753 59.7218 114.093 112.377 173.745 -102.386 10.3992 2.62961 -92.2009 TIMING: 95360 CPU: 289.002, 0.00290688/step Wall: 289.002, 0.00290688/step, 0.326733 hours remaining, 207.093750 MB of memory in use. ENERGY: 95360 730.1313 2063.8348 1982.3370 109.2200 -206177.7964 17772.6286 123.6998 0.0000 34414.6987 -148981.2461 300.5521 -183395.9448 -148873.8097 299.4964 -15.4412 21.2329 556310.3207 9.7998 10.2562 PRESSURE: 95400 -344.996 46.5514 22.2997 83.0963 -203.072 -56.306 -49.9057 -10.2678 -200.359 GPRESSURE: 95400 -295.151 27.6631 -16.8193 66.2379 -158.626 -91.8393 -53.9182 41.8516 -196.879 PRESSAVG: 95400 -29.9782 -18.0552 17.4004 16.3168 -8.06867 -52.1724 -89.7733 -2.7536 -5.53808 GPRESSAVG: 95400 -35.0318 -8.62368 12.6938 2.68805 -5.58312 -58.7155 -88.5648 2.13265 -1.72083 TIMING: 95400 CPU: 289.118, 0.00290908/step Wall: 289.118, 0.00290908/step, 0.326948 hours remaining, 207.093750 MB of memory in use. ENERGY: 95400 714.2947 2030.0418 1971.6021 121.0786 -205719.6399 17431.4134 114.0493 0.0000 34314.1010 -149023.0589 299.6736 -183337.1600 -148924.9270 299.5938 -249.4757 -216.8853 557376.0992 -14.5283 -14.1119 PRESSURE: 95440 -30.8085 25.2212 122.469 7.63458 -4.03415 294.928 78.3447 329.086 43.826 GPRESSURE: 95440 40.4141 68.7445 138.864 35.3178 -1.24773 210.914 156.366 376.539 80.4224 PRESSAVG: 95440 -75.4902 59.2976 -7.5358 73.6431 44.8019 62.4505 -58.0908 104.992 -0.895515 GPRESSAVG: 95440 -74.9303 54.7181 -11.3878 88.9518 45.558 64.7058 -53.0455 92.3801 -2.9997 TIMING: 95440 CPU: 289.234, 0.00290261/step Wall: 289.234, 0.00290261/step, 0.326189 hours remaining, 207.093750 MB of memory in use. ENERGY: 95440 730.3976 2066.8170 1968.5655 121.4614 -206190.2517 17831.8638 116.3578 0.0000 34423.6016 -148931.1871 300.6299 -183354.7886 -148832.7918 299.4954 2.9944 39.8629 556257.6597 -10.5279 -10.7907 PRESSURE: 95480 -143.127 98.0539 -63.6529 42.6833 -171.086 86.5094 -139.741 61.3083 -13.142 GPRESSURE: 95480 -54.7319 7.9985 -55.7176 60.63 -174.474 134.156 -132.437 104.89 -11.2219 PRESSAVG: 95480 54.8119 108.877 87.8837 76.0579 -96.8624 64.2955 23.9117 70.5579 11.6677 GPRESSAVG: 95480 50.473 112.059 94.495 64.5842 -90.3446 55.4603 14.1091 87.1802 8.7265 TIMING: 95480 CPU: 289.35, 0.0029045/step Wall: 289.35, 0.0029045/step, 0.326369 hours remaining, 207.093750 MB of memory in use. ENERGY: 95480 707.4574 2111.9691 1992.7018 117.6177 -205576.1299 17473.7182 107.4460 0.0000 34112.3675 -148952.8522 297.9118 -183065.2197 -148860.1326 299.8888 -109.1184 -80.1427 557221.8246 -10.1276 -10.3817 PRESSURE: 95520 64.6969 -68.1276 -14.2943 -143.762 46.5343 -12.8025 -10.405 -58.3345 101.516 GPRESSURE: 95520 101.25 -101.1 17.3772 -96.9894 47.0539 41.5315 -42.1183 -78.0917 160.795 PRESSAVG: 95520 -6.24115 101.581 -84.359 26.5806 0.440156 116.129 -130.85 90.8241 30.8628 GPRESSAVG: 95520 -9.76369 105.905 -82.6079 18.2722 -1.47057 125.232 -126.566 74.7429 36.706 TIMING: 95520 CPU: 289.468, 0.00294019/step Wall: 289.468, 0.00294019/step, 0.330346 hours remaining, 207.093750 MB of memory in use. ENERGY: 95520 751.1417 2127.5644 1972.8896 114.6758 -206052.2710 17890.4030 112.5602 0.0000 34085.9118 -148997.1245 297.6807 -183083.0363 -148902.0564 298.2399 70.9158 103.0331 556367.3653 8.3540 8.4906 PRESSURE: 95560 -197.839 119.731 -36.4156 48.6556 392.226 -113.584 31.2517 -101.853 -129.239 GPRESSURE: 95560 -129.385 92.5855 -13.1012 5.54055 407.813 -70.7792 -26.7037 21.5186 -109.731 PRESSAVG: 95560 -59.4048 64.3039 -49.4329 -6.28026 160.282 -101.238 -6.95557 -127.907 -41.0591 GPRESSAVG: 95560 -52.4624 64.1927 -41.6796 0.0687431 158.622 -95.9146 -13.1466 -119.874 -46.3852 TIMING: 95560 CPU: 289.583, 0.00289207/step Wall: 289.583, 0.00289207/step, 0.324908 hours remaining, 207.093750 MB of memory in use. ENERGY: 95560 746.7348 2049.2352 1980.1720 109.3269 -206400.5343 17895.8863 123.6945 0.0000 34495.5222 -148999.9624 301.2580 -183495.4846 -148901.3198 300.0363 21.7157 56.2322 556041.5338 19.9393 19.9248 PRESSURE: 95600 -180.506 52.4204 -87.1031 21.1904 154.329 -93.6111 -29.8064 -39.0339 -465.751 GPRESSURE: 95600 -156.072 -16.9132 -142.504 40.3271 181.537 -157.321 -29.3733 12.4851 -414.235 PRESSAVG: 95600 88.5297 80.2926 -21.6767 37.9686 171.44 -65.3793 39.2197 -57.2466 -252.257 GPRESSAVG: 95600 89.4108 74.1006 -37.6978 43.9409 168.784 -70.336 48.2951 -57.721 -250.488 TIMING: 95600 CPU: 289.7, 0.00290372/step Wall: 289.7, 0.00290372/step, 0.326184 hours remaining, 207.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 95600 778.3112 2077.0437 1999.1212 132.6538 -206299.2835 17779.0452 115.0925 0.0000 34409.2077 -149008.8083 300.5042 -183418.0160 -148913.8623 299.9301 -163.9760 -129.5902 556850.6875 2.5710 2.5687 PRESSURE: 95640 -3.77221 48.854 6.5396 62.5865 262.369 -209.857 97.699 -44.7814 -195.985 GPRESSURE: 95640 23.0299 59.6806 -3.851 29.878 216.078 -235.822 44.5556 -111.921 -81.3444 PRESSAVG: 95640 8.76921 53.4477 -86.3007 36.8498 63.4207 -113.571 -3.81008 7.72154 -73.5367 GPRESSAVG: 95640 7.82321 60.0694 -76.647 33.8256 71.2743 -121.989 -7.90579 11.1292 -79.3715 TIMING: 95640 CPU: 289.815, 0.00288758/step Wall: 289.815, 0.00288758/step, 0.324339 hours remaining, 207.093750 MB of memory in use. ENERGY: 95640 744.9113 2074.4744 1965.3118 113.7445 -206202.2372 17950.8614 111.3579 0.0000 34249.7015 -148991.8743 299.1112 -183241.5759 -148895.0725 299.7958 20.8706 52.5880 556190.0470 -0.4489 -0.0913 PRESSURE: 95680 57.7152 -83.7938 158.74 -44.2613 -265.507 -151.914 172.457 86.1518 76.5844 GPRESSURE: 95680 51.5128 -57.2686 112.459 -59.8332 -170.011 -225.446 205.405 124.467 84.4196 PRESSAVG: 95680 -13.3818 42.2864 48.3547 72.2356 146.572 -299.884 86.5962 -80.3167 -110.2 GPRESSAVG: 95680 -11.5135 46.9543 41.7957 71.8292 143.509 -303.699 92.012 -85.8011 -108.332 TIMING: 95680 CPU: 289.932, 0.0029236/step Wall: 289.932, 0.0029236/step, 0.328353 hours remaining, 207.093750 MB of memory in use. ENERGY: 95680 714.4862 2111.9074 1965.9058 113.2086 -206014.6849 17732.5333 105.7881 0.0000 34304.1953 -148966.6602 299.5871 -183270.8555 -148874.0419 299.7588 -43.7358 -11.3596 556977.0268 7.6636 7.8878 PRESSURE: 95720 14.0549 155.719 -105.596 148.398 -7.12286 -294.47 -23.0191 -210.093 284.302 GPRESSURE: 95720 42.2802 145.416 -147.08 87.1937 16.1688 -273.598 61.0426 -255.531 344.203 PRESSAVG: 95720 -26.2483 94.2477 17.1867 113.701 -10.4749 -271.724 74.2094 -104.477 164.367 GPRESSAVG: 95720 -28.3446 84.1705 18.5533 105.605 -7.48424 -266.986 61.2753 -98.8188 165.869 TIMING: 95720 CPU: 290.048, 0.00289592/step Wall: 290.048, 0.00289593/step, 0.325212 hours remaining, 207.093750 MB of memory in use. ENERGY: 95720 748.5336 2073.2709 2017.5829 120.5257 -206179.2399 17922.1732 113.8972 0.0000 34225.7078 -148957.5486 298.9016 -183183.2564 -148861.2209 299.8914 97.0779 134.2175 556826.7594 42.5480 43.3467 PRESSURE: 95760 206.21 211.359 -86.1363 201.664 -228.051 -52.022 -9.43506 -98.0883 -24.4037 GPRESSURE: 95760 207.839 243.416 -156.794 131.946 -165.337 -84.8012 -8.97861 -117.04 15.8203 PRESSAVG: 95760 -34.4566 122.666 -42.7497 115.572 -112.339 -88.2151 45.313 -84.1673 86.8212 GPRESSAVG: 95760 -28.6628 119.127 -49.0164 127.97 -113.785 -78.3121 55.3623 -91.9944 82.5602 TIMING: 95760 CPU: 290.165, 0.00292244/step Wall: 290.165, 0.00292244/step, 0.328157 hours remaining, 207.093750 MB of memory in use. ENERGY: 95760 735.0412 2052.4602 1979.2047 106.6880 -206087.1289 17852.6757 116.5407 0.0000 34350.6319 -148893.8863 299.9926 -183244.5183 -148801.2777 299.4406 -15.4150 19.4405 557003.5915 -19.9915 -19.9626 PRESSURE: 95800 6.34409 76.9991 -242.286 57.1612 -164.403 -12.9888 -239.916 -177.634 212.85 GPRESSURE: 95800 23.0358 162.537 -253.297 -26.8844 -128.045 21.1416 -220.848 -94.6086 254.376 PRESSAVG: 95800 -31.6809 147.157 -107.475 132.053 -121.075 -58.6172 -65.7423 -163.9 146.57 GPRESSAVG: 95800 -39.0414 161.677 -105.105 123.161 -126.58 -60.1789 -63.3645 -158.677 157.906 TIMING: 95800 CPU: 290.282, 0.00292201/step Wall: 290.282, 0.00292201/step, 0.328077 hours remaining, 207.093750 MB of memory in use. ENERGY: 95800 744.7337 2125.0197 1987.8677 128.7472 -205751.0199 17625.9050 113.6891 0.0000 34189.0425 -148836.0150 298.5814 -183025.0575 -148744.3185 299.2548 18.2635 49.7889 557155.5832 -2.0620 -2.5717 PRESSURE: 95840 25.3422 -52.5423 18.5951 -26.0865 131.07 78.0198 16.6897 -62.6786 -37.5345 GPRESSURE: 95840 6.47254 -22.7367 -60.9121 35.8179 204.487 157.175 95.5782 -77.3274 -6.44164 PRESSAVG: 95840 8.82578 54.4722 -101.015 44.855 25.7162 127.539 -113.211 -43.5798 -11.7058 GPRESSAVG: 95840 8.02803 46.459 -92.0764 48.1458 30.7801 124.844 -124.516 -44.802 -14.9333 TIMING: 95840 CPU: 290.398, 0.00289846/step Wall: 290.398, 0.00289846/step, 0.3254 hours remaining, 207.093750 MB of memory in use. ENERGY: 95840 712.4463 2091.6318 2010.7524 122.4434 -206140.9769 17840.0302 117.1953 0.0000 34453.9388 -148792.5387 300.8948 -183246.4775 -148706.8709 299.7128 39.6259 68.1726 556825.5009 7.6120 7.9583 PRESSURE: 95880 -1.78596 -56.6207 -138.042 50.8342 114.792 -57.4644 -118.03 -117.644 -222.058 GPRESSURE: 95880 91.6561 -45.6045 -106.948 16.9351 84.4018 0.323899 -87.218 -55.0821 -166.18 PRESSAVG: 95880 70.2484 -89.5383 -74.1721 -24.5011 54.6927 52.1648 -64.0003 -33.6361 -95.5359 GPRESSAVG: 95880 75.7016 -96.5622 -80.7881 -26.9581 49.3991 57.5189 -54.2668 -37.4604 -95.1719 TIMING: 95880 CPU: 290.514, 0.00291863/step Wall: 290.514, 0.00291863/step, 0.327633 hours remaining, 207.093750 MB of memory in use. ENERGY: 95880 747.9981 2090.3090 1997.6254 119.0904 -205861.1304 17767.7931 117.9764 0.0000 34255.7926 -148764.5452 299.1644 -183020.3379 -148668.5707 300.3729 -36.3506 3.2926 557527.4506 9.8017 9.9762 PRESSURE: 95920 155.534 -43.9409 -162.96 124.008 116.359 -18.1653 -82.3867 -15.241 -160.008 GPRESSURE: 95920 206.685 5.99674 -108.803 66.6794 132.056 -168.575 -90.1173 7.64677 -135.397 PRESSAVG: 95920 156.062 -129.671 -66.2981 4.18175 69.9878 -30.6539 -20.9873 -52.8551 -121.308 GPRESSAVG: 95920 152.778 -129.796 -76.4918 15.7176 75.3433 -33.9364 -18.9774 -58.4043 -123.127 TIMING: 95920 CPU: 290.63, 0.00290312/step Wall: 290.63, 0.00290312/step, 0.325859 hours remaining, 207.093750 MB of memory in use. ENERGY: 95920 717.4904 2099.6062 1967.8240 132.8641 -206087.7589 17915.2826 121.8513 0.0000 34388.4209 -148744.4193 300.3226 -183132.8403 -148655.8809 300.0261 37.2950 67.7814 556924.7635 34.9139 34.9983 PRESSURE: 95960 -216.049 -29.2426 -135.892 135.347 83.1437 -55.3313 94.7212 -83.3344 -453.825 GPRESSURE: 95960 -197.789 -73.3477 -147.949 111.908 87.2692 -12.7594 98.6682 -39.6447 -367.861 PRESSAVG: 95960 -105.244 -45.1347 -229.114 128.163 39.2918 -59.1387 -69.6898 -65.5771 -51.872 GPRESSAVG: 95960 -109.22 -45.4343 -223.876 122.697 38.8006 -62.1394 -66.0962 -53.5587 -47.4128 TIMING: 95960 CPU: 290.747, 0.00291453/step Wall: 290.747, 0.00291453/step, 0.327108 hours remaining, 207.093750 MB of memory in use. ENERGY: 95960 728.3917 2070.4000 1978.4250 116.5203 -205630.9556 17480.8101 117.3654 0.0000 34392.6602 -148746.3829 300.3597 -183139.0432 -148657.9774 300.4344 -195.5769 -159.4604 557538.5474 -39.2748 -39.2775 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96000 -25.1722 -106.71 -83.0052 -4.17881 -391.506 -82.4663 18.2636 -69.392 27.5043 GPRESSURE: 96000 8.17756 -99.0019 -168.249 -11.7926 -331.34 -62.2195 104.577 -100.81 30.625 PRESSAVG: 96000 -89.9237 -50.641 -99.3668 81.5106 22.2258 -86.8863 101.994 -110.149 -12.545 GPRESSAVG: 96000 -89.3309 -43.6683 -98.1298 81.4532 28.6016 -84.6176 95.0873 -120.893 -20.983 TIMING: 96000 CPU: 290.893, 0.00364442/step Wall: 290.893, 0.00364442/step, 0.408985 hours remaining, 207.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96000 740.6595 2097.3477 1993.5173 127.0799 -205931.1914 17627.7448 116.3731 0.0000 34451.1997 -148777.2694 300.8709 -183228.4691 -148677.1058 300.8053 -129.7247 -97.5125 556454.9404 -26.7476 -27.2374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 PRESSURE: 96040 -197.316 17.0682 137.091 101.22 -329.689 158.456 60.8701 148.619 -114.764 GPRESSURE: 96040 -256.037 71.5557 109.832 88.2437 -266.739 232.245 93.6944 163.856 -29.9167 PRESSAVG: 96040 60.7298 -80.1401 83.7453 19.5871 -114.121 33.5864 72.2611 43.6108 54.678 GPRESSAVG: 96040 60.1699 -79.715 87.3372 19.2979 -119.389 34.7006 76.1102 58.8153 62.0152 TIMING: 96040 CPU: 291.011, 0.00296338/step Wall: 291.011, 0.00296338/step, 0.332524 hours remaining, 207.093750 MB of memory in use. ENERGY: 96040 729.8533 2157.7303 1981.4324 120.8356 -205464.2966 17417.0431 135.6059 0.0000 34133.5190 -148788.2770 298.0965 -182921.7961 -148696.0542 299.8032 -213.9231 -184.2310 557671.2915 0.4288 0.9321 PRESSURE: 96080 -136.726 -58.3069 159.514 26.3396 -47.2032 -53.073 12.5028 -67.254 222.726 GPRESSURE: 96080 -90.1537 -16.9489 178.953 -25.6913 30.8023 -21.949 73.26 -52.7643 204.505 PRESSAVG: 96080 -50.631 -61.2837 206.677 22.2987 -158.596 7.12882 81.8494 0.178254 107.67 GPRESSAVG: 96080 -48.16 -62.6942 204.393 26.2329 -154.697 4.26756 80.8682 -14.9633 103.354 TIMING: 96080 CPU: 291.128, 0.00291304/step Wall: 291.128, 0.00291304/step, 0.326843 hours remaining, 207.093750 MB of memory in use. ENERGY: 96080 746.1981 2103.7583 1969.7671 110.3025 -205757.9770 17666.0084 124.1668 0.0000 34273.7673 -148764.0085 299.3213 -183037.7758 -148676.3914 299.7432 12.9325 48.3846 556782.3360 -33.8522 -33.1677 PRESSURE: 96120 277.845 -40.9327 195.594 32.3149 134.979 -171.25 59.0633 -144.253 -70.8548 GPRESSURE: 96120 285.294 -76.8272 170.972 13.5493 152.904 -91.877 56.1423 -69.8933 2.00042 PRESSAVG: 96120 6.27325 -15.2963 204.424 67.7666 26.7443 -45.1014 53.2368 -35.377 34.2324 GPRESSAVG: 96120 9.30423 -18.8442 209.972 67.061 17.9177 -53.94 49.5553 -18.6518 37.8908 TIMING: 96120 CPU: 291.245, 0.00293531/step Wall: 291.245, 0.00293531/step, 0.32931 hours remaining, 207.093750 MB of memory in use. ENERGY: 96120 710.5002 2144.1782 2005.4863 126.0828 -206640.9748 18047.1072 111.1648 0.0000 34811.8108 -148684.6446 304.0202 -183496.4553 -148592.4824 301.0110 113.9897 146.7328 556729.4289 22.4167 21.7042 PRESSURE: 96160 198.644 71.3017 48.08 112.339 64.9229 175.912 -41.1743 167.966 126.999 GPRESSURE: 96160 242.1 85.046 -1.69598 135.409 101.68 209.257 -74.6315 60.2891 133.547 PRESSAVG: 96160 129.911 41.9724 132.187 97.7063 38.0722 70.9466 17.8857 74.8526 -75.3923 GPRESSAVG: 96160 123.335 45.1092 123.714 85.2072 40.7675 78.8944 22.0261 50.8175 -71.3147 TIMING: 96160 CPU: 291.361, 0.00288994/step Wall: 291.361, 0.00288994/step, 0.324187 hours remaining, 207.093750 MB of memory in use. ENERGY: 96160 688.6986 2105.7186 2024.3945 115.0927 -206145.1900 18014.0067 110.0090 0.0000 34412.1436 -148675.1261 300.5298 -183087.2698 -148579.2826 301.3865 130.1886 159.1086 557707.4943 30.8635 30.9293 PRESSURE: 96200 101.352 41.1137 -42.4684 52.6026 -22.2405 -41.9712 -127.055 20.841 -193.532 GPRESSURE: 96200 118.469 70.4934 -67.2155 31.5053 -40.1833 16.1087 -73.3005 -12.6212 -91.1523 PRESSAVG: 96200 132.823 -47.9442 27.4122 -23.8251 -36.8011 -68.8075 -66.5434 -53.7599 -23.0293 GPRESSAVG: 96200 135.417 -42.0374 34.7717 -15.6227 -35.2043 -71.1097 -70.7788 -46.01 -27.4143 TIMING: 96200 CPU: 291.477, 0.00289176/step Wall: 291.477, 0.00289176/step, 0.324359 hours remaining, 207.093750 MB of memory in use. ENERGY: 96200 725.9693 2106.7526 2008.5059 124.2362 -205633.0140 17666.6152 114.4748 0.0000 34177.1931 -148709.2668 298.4779 -182886.4599 -148611.3232 300.7614 -38.1401 -4.2890 558074.5380 24.3309 24.2660 PRESSURE: 96240 -216.72 -28.8435 -67.9966 -77.508 -231.097 20.438 -78.018 46.0269 -313.864 GPRESSURE: 96240 -208.295 -47.7035 -61.3593 -3.04377 -171.254 8.91022 -82.3697 -42.6698 -280.788 PRESSAVG: 96240 39.7536 -54.7378 12.1436 -76.7049 -31.9466 -58.1732 -37.4188 4.44852 -48.6651 GPRESSAVG: 96240 36.8126 -69.6029 5.45249 -74.362 -28.4954 -55.3889 -25.8064 7.96432 -49.5684 TIMING: 96240 CPU: 291.595, 0.00295558/step Wall: 291.595, 0.00295558/step, 0.331485 hours remaining, 207.093750 MB of memory in use. ENERGY: 96240 730.5430 2080.3480 1989.6379 112.1749 -205295.5475 17321.6113 111.2160 0.0000 34252.4643 -148697.5522 299.1353 -182950.0164 -148596.7223 299.7301 -253.8937 -220.1126 558123.4490 -13.6194 -13.7504 PRESSURE: 96280 43.5963 73.4186 -42.3885 31.1236 -7.70616 -25.8296 40.1196 -23.4008 28.9913 GPRESSURE: 96280 -5.91177 121.11 -93.6982 25.6605 49.2331 -8.07733 62.1645 46.5949 114.097 PRESSAVG: 96280 -16.0455 153.756 -61.0008 100.538 -54.7105 94.9202 -4.76115 105.167 -20.9128 GPRESSAVG: 96280 -12.5811 155.057 -65.5685 91.8918 -60.1208 91.3288 -15.0734 113.055 -18.552 TIMING: 96280 CPU: 291.712, 0.0029211/step Wall: 291.712, 0.0029211/step, 0.327586 hours remaining, 207.093750 MB of memory in use. ENERGY: 96280 738.1488 2110.8438 1984.1224 128.8119 -205822.5312 17807.1333 113.6257 0.0000 34272.4430 -148667.4023 299.3098 -182939.8453 -148574.0907 300.8231 21.6271 52.4729 557244.2660 -30.5563 -30.4179 LDB: ============= START OF LOAD BALANCING ============== 295.12 LDB: ============== END OF LOAD BALANCING =============== 295.121 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 295.122 PRESSURE: 96320 -113.396 -31.4152 -48.7215 -69.477 -86.7397 296.499 -63.39 186.702 272.177 GPRESSURE: 96320 -18.6894 16.9808 -80.2456 -117.66 -38.8541 250.496 -45.0141 148.81 224.639 PRESSAVG: 96320 -74.3687 -23.7187 101.738 -62.4642 -89.0951 35.0153 129.125 -4.36765 110.905 GPRESSAVG: 96320 -71.962 -14.8808 107.233 -71.1261 -86.2794 36.9555 123.526 -7.51541 105.269 TIMING: 96320 CPU: 291.829, 0.0029458/step Wall: 291.829, 0.0029458/step, 0.330323 hours remaining, 206.347656 MB of memory in use. ENERGY: 96320 746.8437 2095.4793 2005.0213 130.0491 -206091.0472 17922.0173 118.0614 0.0000 34306.0684 -148767.5067 299.6034 -183073.5751 -148672.7607 300.6279 24.0139 55.6986 557372.0141 -17.5195 -17.6573 PRESSURE: 96360 -169.364 129.778 -11.3167 132.961 321.112 134.302 -74.2562 32.75 354.824 GPRESSURE: 96360 -69.6545 189.785 -35.377 117.407 306.364 92.2539 -67.0464 25.5494 369.429 PRESSAVG: 96360 -166.873 106.675 -71.7672 96.5248 72.7759 34.7103 -118.175 -104.898 80.8145 GPRESSAVG: 96360 -166.011 93.5792 -67.469 121.561 68.5235 31.1951 -112.866 -111.498 84.1707 TIMING: 96360 CPU: 291.944, 0.00287471/step Wall: 291.944, 0.0028747/step, 0.322318 hours remaining, 206.351562 MB of memory in use. ENERGY: 96360 752.3564 2055.2449 1978.4545 116.0832 -206050.0448 17941.0294 108.8000 0.0000 34317.5888 -148780.4875 299.7040 -183098.0763 -148681.9062 299.6890 168.8574 202.0462 556666.6731 -4.4275 -4.4388 LDB: ============= START OF LOAD BALANCING ============== 295.41 LDB: Largest compute 4820 load 0.028055 is 23.9% of average load 0.117249 LDB: Average compute 0.001712 is 1.5% of average load 0.117249 LDB: TIME 295.413 LOAD: AVG 0.117249 MAX 0.161259 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.352 MB LDB: TIME 295.413 LOAD: AVG 0.117249 MAX 0.161259 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.352 MB LDB: TIME 295.413 LOAD: AVG 0.117249 MAX 0.161259 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 295.415 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 295.419 PRESSURE: 96400 -88.464 -45.2047 193.312 8.7511 -200.404 -179.397 186.126 -216.98 -76.6999 GPRESSURE: 96400 -121.347 27.0222 235.172 18.8055 -140.162 -193.3 169.664 -159.652 -5.76283 PRESSAVG: 96400 -157.547 70.4829 58.2224 94.8632 -48.6752 96.2819 19.6463 35.775 108.889 GPRESSAVG: 96400 -162.102 85.0415 63.0761 76.0349 -42.5736 102.61 17.6893 43.3529 107.195 TIMING: 96400 CPU: 292.068, 0.00309115/step Wall: 292.068, 0.00309115/step, 0.346552 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96400 782.2544 2104.6602 1982.9695 117.5129 -205640.1277 17605.4920 113.0478 0.0000 34207.8741 -148726.3167 298.7459 -182934.1909 -148628.3664 299.3787 -121.8559 -89.0907 557334.1473 -32.4444 -32.4936 PRESSURE: 96440 -270.407 -156.74 -125.509 -85.479 102.604 -0.804232 -129.233 -29.9052 -184.563 GPRESSURE: 96440 -231.636 -222.553 -168.167 -49.8482 152.471 -83.9563 -145.42 -3.88589 -179.181 PRESSAVG: 96440 58.7802 -5.14099 1.87111 62.3517 20.0439 -18.2291 8.15457 -51.8842 -62.7192 GPRESSAVG: 96440 64.0947 -11.7046 -2.20071 68.1374 14.1288 -14.8173 -1.97395 -51.338 -62.0967 TIMING: 96440 CPU: 292.184, 0.00289835/step Wall: 292.184, 0.00289836/step, 0.324906 hours remaining, 204.726562 MB of memory in use. ENERGY: 96440 722.3797 2066.9896 2012.8957 111.5890 -205443.2148 17484.0681 110.1239 0.0000 34247.0362 -148688.1325 299.0879 -182935.1687 -148598.4141 300.5011 -117.4552 -86.1153 556987.4122 5.3683 5.3756 PRESSURE: 96480 34.3036 -98.5742 103.449 -68.7987 -263.074 74.3662 94.5289 60.1454 121.349 GPRESSURE: 96480 27.2878 -6.34182 163.199 -81.0031 -208.353 47.7178 126.834 2.61166 164.042 PRESSAVG: 96480 -19.9862 -83.9458 -79.2333 -33.6777 -11.0548 -1.06416 -76.2929 -31.5275 16.6206 GPRESSAVG: 96480 -19.2065 -86.415 -81.9606 -33.3549 -11.6788 1.99596 -60.0442 -40.9965 15.4507 TIMING: 96480 CPU: 292.3, 0.00290702/step Wall: 292.3, 0.00290702/step, 0.325845 hours remaining, 204.726562 MB of memory in use. ENERGY: 96480 738.6913 2125.7459 1964.3485 129.1961 -205830.1178 17631.3240 111.8805 0.0000 34457.5505 -148671.3809 300.9264 -183128.9314 -148573.3099 300.1616 -35.8070 -5.6746 557166.4794 -4.8068 -5.1448 PRESSURE: 96520 226.366 87.8745 190.734 49.0049 294.468 -217.091 105.521 -73.7483 -49.5671 GPRESSURE: 96520 295.719 116.421 102.914 -25.7329 306.996 -163.898 155.898 -66.6532 -24.6861 PRESSAVG: 96520 83.407 15.8813 49.2476 17.5728 -36.6335 5.87848 -7.31611 59.4076 -50.5673 GPRESSAVG: 96520 83.9618 14.1485 47.9729 16.4292 -34.3337 5.07239 -4.16488 68.615 -54.3444 TIMING: 96520 CPU: 292.416, 0.00288555/step Wall: 292.416, 0.00288555/step, 0.323406 hours remaining, 204.726562 MB of memory in use. ENERGY: 96520 756.4849 2075.3063 1986.5441 110.7454 -205808.1861 17840.9542 118.9349 0.0000 34282.2272 -148636.9890 299.3952 -182919.2162 -148542.5512 300.5146 157.0891 192.6762 556549.9896 -1.2646 -1.5721 PRESSURE: 96560 163.129 1.38146 39.7118 -95.2111 184.562 -277.552 -19.724 -51.8758 -95.457 GPRESSURE: 96560 170.206 -24.5707 82.5755 -200.307 162.167 -324.219 -117.719 16.212 11.3625 PRESSAVG: 96560 142.666 86.3616 110.853 -1.10324 120.424 -194.662 40.9508 4.07067 -134.698 GPRESSAVG: 96560 143.275 88.3648 116.518 9.93141 115.02 -196.828 32.6144 0.981379 -129.847 TIMING: 96560 CPU: 292.53, 0.00285663/step Wall: 292.53, 0.00285663/step, 0.320133 hours remaining, 204.726562 MB of memory in use. ENERGY: 96560 748.1493 2084.6301 1994.6660 125.5819 -206212.1721 17952.6604 119.3447 0.0000 34574.4341 -148612.7057 301.9471 -183187.1398 -148516.8128 300.9439 84.0780 114.5783 556686.2718 42.7973 42.8160 PRESSURE: 96600 73.4494 46.4537 -20.4831 3.58633 316.48 -222.227 -31.3385 1.80422 349.709 GPRESSURE: 96600 122.18 72.1455 -3.60577 -26.2402 370.109 -172.729 -108.162 14.1417 344.111 PRESSAVG: 96600 85.51 41.618 -18.9587 -25.6764 131.202 -185.659 -59.8414 56.3275 -136.221 GPRESSAVG: 96600 81.4305 54.3884 -14.7207 -45.8904 135.427 -191.729 -60.2394 51.5521 -136.348 TIMING: 96600 CPU: 292.645, 0.00287784/step Wall: 292.645, 0.00287784/step, 0.322478 hours remaining, 204.726562 MB of memory in use. ENERGY: 96600 719.0487 2086.1205 1983.9702 123.9015 -206274.8414 18213.6581 122.8598 0.0000 34362.3633 -148662.9193 300.0951 -183025.2826 -148568.3687 300.8852 246.5458 278.8002 557201.6981 26.8305 26.8365 PRESSURE: 96640 160.971 47.9134 -9.75262 9.68172 -359.343 11.3854 69.3394 212.406 -383.401 GPRESSURE: 96640 197.157 -16.0825 62.8244 39.2373 -356.343 -102.797 -86.8098 228.397 -332.695 PRESSAVG: 96640 96.4434 -5.70635 7.94644 -45.6304 -175.23 -61.3611 35.6687 151.511 -31.3032 GPRESSAVG: 96640 93.5628 -17.593 -3.85493 -23.769 -167.269 -59.6591 38.0915 156.498 -35.6348 TIMING: 96640 CPU: 292.761, 0.00288524/step Wall: 292.761, 0.00288524/step, 0.323275 hours remaining, 204.726562 MB of memory in use. ENERGY: 96640 786.1725 2095.5365 1997.0590 112.5036 -206122.4011 17848.6906 124.3965 0.0000 34422.2105 -148735.8319 300.6177 -183158.0424 -148627.8764 299.9873 -193.9243 -163.9603 558285.1451 -36.6966 -36.4469 PRESSURE: 96680 -160.517 67.0814 -92.1171 52.7007 -16.7962 -163.406 -51.2912 -62.7365 -224.407 GPRESSURE: 96680 -72.8769 91.0393 -66.8862 70.6376 -0.123831 -155.274 -25.5069 10.8031 -220.846 PRESSAVG: 96680 32.8845 58.7754 -87.2032 46.8994 -41.1071 -77.5379 -14.7242 69.2141 -102.636 GPRESSAVG: 96680 40.1773 57.8596 -82.1019 48.8827 -50.2049 -72.5218 -8.57622 71.1976 -101.194 TIMING: 96680 CPU: 292.877, 0.00291195/step Wall: 292.877, 0.00291195/step, 0.326236 hours remaining, 204.726562 MB of memory in use. ENERGY: 96680 744.7521 2108.2989 2001.7367 120.9204 -206081.5992 17732.6582 115.0133 0.0000 34513.4551 -148744.7646 301.4146 -183258.2197 -148649.8545 300.7664 -133.9069 -97.9490 557386.4992 -36.9527 -37.0737 PRESSURE: 96720 -20.9239 64.1871 -134.993 108.272 -0.823031 -43.9885 -148.946 -27.4636 118.358 GPRESSURE: 96720 49.8672 -20.1057 -24.9433 86.0945 -17.3402 -75.7055 -173.806 103.064 165.788 PRESSAVG: 96720 38.0042 68.5242 17.8368 78.5288 -14.8685 64.2992 14.591 109.229 21.0104 GPRESSAVG: 96720 33.1966 65.1171 10.1917 60.0702 -8.51522 56.637 16.4114 108.78 20.0047 TIMING: 96720 CPU: 292.994, 0.0029195/step Wall: 292.994, 0.0029195/step, 0.327049 hours remaining, 204.726562 MB of memory in use. ENERGY: 96720 739.2326 2112.5125 2002.4444 118.0075 -206202.7495 17908.6574 114.5353 0.0000 34465.3337 -148742.0261 300.9943 -183207.3598 -148646.5591 301.1404 32.2036 66.1050 556703.8750 14.7154 14.8954 PRESSURE: 96760 -150.511 -32.5871 2.27478 29.1271 -165.959 63.4431 -63.7163 -14.2165 -175.69 GPRESSURE: 96760 -171.337 -32.7049 -26.1832 55.8847 -116.767 69.3758 -51.0908 33.329 -106.364 PRESSAVG: 96760 -69.8011 -178.712 16.5035 -118.335 -0.580344 22.887 -9.58602 4.14131 65.1427 GPRESSAVG: 96760 -67.9289 -171.885 14.2357 -111.038 -7.53973 23.0513 -9.96189 -1.83757 70.1754 TIMING: 96760 CPU: 293.109, 0.00288188/step Wall: 293.109, 0.00288188/step, 0.322803 hours remaining, 204.726562 MB of memory in use. ENERGY: 96760 746.6718 2104.3527 2011.3996 119.0631 -205715.4226 17545.3801 112.7046 0.0000 34377.1326 -148698.7181 300.2240 -183075.8507 -148605.1549 300.3663 -164.0533 -131.4892 557416.5095 -1.7463 -1.7644 PRESSURE: 96800 24.6123 -66.8501 -27.4435 -31.3121 76.5061 104.878 -75.7718 -13.7013 182.216 GPRESSURE: 96800 -9.20894 -124.272 -101.864 -56.5297 163.776 101.374 -93.6055 43.9967 232.298 PRESSAVG: 96800 7.439 -70.4158 -21.6782 -19.8225 -66.3793 139.65 -100.691 37.3801 157.23 GPRESSAVG: 96800 7.24001 -66.9393 -14.2726 -18.7027 -56.0708 144.232 -110.176 36.4434 147.552 TIMING: 96800 CPU: 293.226, 0.00292992/step Wall: 293.226, 0.00292992/step, 0.328151 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 96800 716.0671 2090.0384 1969.3233 114.7254 -205739.7271 17749.8047 115.4666 0.0000 34442.2032 -148542.0984 300.7923 -182984.3016 -148447.0546 300.5731 94.4449 128.9550 556704.7415 32.7633 32.9071 PRESSURE: 96840 -109.067 21.8134 65.7584 -69.4552 -224.647 397.881 62.5681 263.787 24.372 GPRESSURE: 96840 -119.264 54.6082 70.0438 -65.9866 -152.748 420.917 50.4388 221.974 68.9274 PRESSAVG: 96840 -52.2946 51.4169 1.66436 26.8802 54.0215 221.588 -19.6934 76.6019 134.468 GPRESSAVG: 96840 -56.5338 51.9196 -7.9448 25.8509 49.1925 227.168 -7.46794 76.309 143.161 TIMING: 96840 CPU: 293.343, 0.00291816/step Wall: 293.343, 0.00291816/step, 0.326802 hours remaining, 204.726562 MB of memory in use. ENERGY: 96840 724.9366 2085.0958 2018.4428 135.2169 -205368.7214 17426.4886 118.9352 0.0000 34207.7150 -148651.8905 298.7445 -182859.6055 -148553.9366 299.9032 -103.1139 -67.6949 557219.0816 45.3984 45.2733 PRESSURE: 96880 -188.934 348.259 -88.0449 214.94 -171.408 129.802 -54.9075 109.967 43.8875 GPRESSURE: 96880 -148.105 345.763 -74.831 156.258 -145.516 202.877 -100.356 57.1168 83.4779 PRESSAVG: 96880 -12.2659 124.872 3.01562 7.17495 -119.058 205.984 21.8831 149.722 140.779 GPRESSAVG: 96880 -8.32837 121.093 10.1827 0.640259 -115.556 195.795 21.4866 149.472 132.732 TIMING: 96880 CPU: 293.46, 0.00292564/step Wall: 293.46, 0.00292564/step, 0.327607 hours remaining, 204.726562 MB of memory in use. ENERGY: 96880 766.9724 2092.1618 1985.1323 114.5775 -205555.5745 17486.6611 114.9056 0.0000 34367.5061 -148627.6576 300.1400 -182995.1638 -148529.6914 300.4606 -105.4849 -70.0476 557430.3796 3.1519 2.9492 PRESSURE: 96920 -154.099 212.724 -9.20184 74.5773 90.8792 -63.3947 7.97782 -57.9221 142.171 GPRESSURE: 96920 -81.9682 217.616 26.4384 103.775 108.679 -67.2329 -34.1053 -71.8627 147.964 PRESSAVG: 96920 -26.5939 123.25 19.3846 -15.1002 -53.4876 52.6551 44.1176 57.7256 167.132 GPRESSAVG: 96920 -25.3054 125.584 14.4636 -2.74497 -59.8451 50.8427 41.3717 55.5456 171.801 TIMING: 96920 CPU: 293.576, 0.00291087/step Wall: 293.576, 0.00291087/step, 0.32592 hours remaining, 204.726562 MB of memory in use. ENERGY: 96920 775.3345 2017.3585 1988.2860 104.7623 -205902.6585 17865.3432 115.9063 0.0000 34418.8705 -148616.7971 300.5886 -183035.6676 -148517.4331 299.7169 26.3171 58.2248 557110.2787 29.0169 28.8835 PRESSURE: 96960 -179.411 165.006 -184 108.319 -11.1743 -47.4285 -165.812 -30.3886 9.53179 GPRESSURE: 96960 -141.585 158.42 -145.686 91.9527 -33.1344 -66.355 -130.653 14.989 94.9011 PRESSAVG: 96960 -141.332 112.708 -33.0486 19.2041 54.4565 34.8576 -17.0105 42.1325 103.604 GPRESSAVG: 96960 -146.461 108.174 -32.9402 16.6999 58.0582 36.9508 -19.3046 52.7354 105.724 TIMING: 96960 CPU: 293.693, 0.00291832/step Wall: 293.693, 0.00291832/step, 0.326722 hours remaining, 204.726562 MB of memory in use. ENERGY: 96960 770.3231 2043.5595 1993.5455 132.0688 -205980.1978 17924.2309 112.5781 0.0000 34286.7385 -148717.1534 299.4346 -183003.8920 -148624.1084 299.3354 -60.3513 -26.6062 557283.2580 5.5763 5.7738 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES PRESSURE: 97000 -2.63377 -103.622 -124.243 -109.967 -4.58444 124.631 -102.458 156.236 85.9666 GPRESSURE: 97000 58.3339 -80.6806 -32.1257 -131.833 60.2757 180.738 -175.131 95.9814 62.9197 PRESSAVG: 97000 26.5651 24.4849 -99.362 -8.53007 -3.28837 48.9394 -73.4443 73.8524 -42.0038 GPRESSAVG: 97000 34.0839 30.9059 -90.9396 -8.45305 0.194902 52.0201 -70.3839 64.1888 -53.1567 TIMING: 97000 CPU: 293.84, 0.00366656/step Wall: 293.84, 0.00366656/step, 0.410451 hours remaining, 204.726562 MB of memory in use. ENERGY: 97000 745.1653 2079.6807 1992.1420 115.7220 -206110.9355 17937.1627 100.8657 0.0000 34429.8648 -148710.3324 300.6846 -183140.1972 -148620.1678 300.0580 26.2495 60.5098 557522.0095 -6.2424 -6.2926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97040 -394.348 -49.1072 123.105 -39.6603 -132.707 64.0203 69.2442 91.6004 -169.731 GPRESSURE: 97040 -307.166 -109.745 60.7474 -38.0759 -130.242 75.3149 102.272 56.1988 -159.986 PRESSAVG: 97040 65.059 -120.237 -2.34567 -117.824 -98.8941 106.749 -16.7391 139.778 -58.1388 GPRESSAVG: 97040 62.9578 -112.789 -9.43138 -121.299 -102.251 107.522 -24.8915 140.999 -52.9731 TIMING: 97040 CPU: 293.964, 0.00309934/step Wall: 293.964, 0.00309934/step, 0.34692 hours remaining, 204.726562 MB of memory in use. ENERGY: 97040 720.2639 2074.1484 2001.7809 125.1137 -205841.2365 17544.6286 112.0579 0.0000 34562.2923 -148700.9508 301.8411 -183263.2431 -148598.8091 300.0082 -232.2619 -199.1311 557444.9749 -30.6580 -30.7556 PRESSURE: 97080 185.631 -32.1804 -51.9343 -68.0468 340.576 -62.2613 -58.0708 -62.7936 140.681 GPRESSURE: 97080 280.373 5.97086 -1.72696 -29.4538 316.984 -27.0334 -60.3029 -129.904 178.455 PRESSAVG: 97080 -132.027 -49.3168 106.734 -58.2747 71.9668 56.5307 70.0005 70.407 31.5201 GPRESSAVG: 97080 -136.247 -56.6325 117.711 -51.292 71.3341 50.8807 58.9905 76.1652 36.0653 TIMING: 97080 CPU: 294.08, 0.002911/step Wall: 294.08, 0.002911/step, 0.325806 hours remaining, 204.726562 MB of memory in use. ENERGY: 97080 729.8093 2081.0216 1977.0124 98.4480 -206102.4968 18075.7980 114.7895 0.0000 34255.0928 -148770.5253 299.1582 -183025.6181 -148668.7942 299.3256 222.2958 258.6042 556033.1604 -9.5135 -9.6158 PRESSURE: 97120 -186.918 39.2543 16.4887 5.51466 -199.815 -17.1808 -49.0816 -51.9429 -69.4854 GPRESSURE: 97120 -85.0347 63.9073 18.8339 -102.572 -195.862 -20.7192 -58.2095 -31.9055 -75.8062 PRESSAVG: 97120 119.038 -19.3474 -60.229 -54.2789 -12.7244 -23.891 -81.3653 -58.6989 -76.9694 GPRESSAVG: 97120 121.806 -15.3921 -62.9915 -64.0129 -14.7547 -26.1274 -66.955 -59.876 -76.6896 TIMING: 97120 CPU: 294.197, 0.00293035/step Wall: 294.197, 0.00293035/step, 0.327939 hours remaining, 204.726562 MB of memory in use. ENERGY: 97120 699.7777 2070.2694 1984.9352 133.7789 -205531.2579 17449.7928 115.7240 0.0000 34315.5869 -148761.3930 299.6866 -183076.9799 -148669.3545 299.6972 -152.0730 -118.9010 557194.9264 9.7815 10.1207 PRESSURE: 97160 -136.904 150.259 35.7604 78.8802 -59.0625 -103.337 -4.94945 -111.624 -74.4278 GPRESSURE: 97160 -99.919 136.291 47.0963 50.9378 7.87892 -105.76 -80.2358 -87.2481 -80.2919 PRESSAVG: 97160 -71.446 -18.0024 23.1222 -68.1396 -3.57237 -14.9985 -48.9819 -38.0631 -10.6362 GPRESSAVG: 97160 -71.605 -30.0961 23.0872 -68.1772 -1.54701 -18.8147 -55.041 -35.3214 -10.6353 TIMING: 97160 CPU: 294.314, 0.00290139/step Wall: 294.314, 0.00290139/step, 0.324665 hours remaining, 204.726562 MB of memory in use. ENERGY: 97160 742.9902 2068.9607 2007.8509 132.4320 -206063.4199 17732.9196 119.4950 0.0000 34379.3310 -148879.4406 300.2432 -183258.7715 -148783.6426 299.7752 -90.1316 -57.4440 556739.7492 -28.5515 -27.9291 PRESSURE: 97200 -196.333 111.984 -58.8838 71.0966 147.731 40.6559 28.9809 102.402 -26.8279 GPRESSURE: 97200 -134.035 61.6909 -130.923 137.904 194.462 82.5681 44.9987 37.9131 -34.2143 PRESSAVG: 97200 -158.766 95.3201 90.7606 31.4596 67.0771 -18.2066 113.649 3.41363 18.3339 GPRESSAVG: 97200 -158.874 99.0877 89.1541 38.9205 64.939 -11.6491 118.308 2.12945 19.5093 TIMING: 97200 CPU: 294.432, 0.00295665/step Wall: 294.432, 0.00295665/step, 0.330816 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97200 746.0807 2076.8713 1994.4965 125.3695 -205837.3213 17702.8724 107.8243 0.0000 34309.1974 -148774.6092 299.6308 -183083.8066 -148673.9286 299.8700 -25.1431 8.7376 556860.3508 -24.4518 -24.8087 PRESSURE: 97240 53.0566 186.615 -468.078 176.472 224.536 39.2686 -377.887 235.624 232.832 GPRESSURE: 97240 109.537 232.112 -448.906 113.879 257.392 -22.6403 -391.288 300.326 246.736 PRESSAVG: 97240 -174.677 21.6784 -176.143 6.70345 40.671 53.2595 -73.3935 194.521 32.8276 GPRESSAVG: 97240 -170.631 30.0612 -174.804 -1.11275 41.545 44.4707 -67.3779 196.285 28.1097 TIMING: 97240 CPU: 294.548, 0.00291596/step Wall: 294.548, 0.00291596/step, 0.326231 hours remaining, 204.726562 MB of memory in use. ENERGY: 97240 720.7714 2095.7061 2019.2756 121.1177 -206149.5729 17912.7856 109.9584 0.0000 34300.3140 -148869.6442 299.5532 -183169.9583 -148772.1828 299.7579 170.1415 204.5549 555775.3938 -33.7263 -33.6587 PRESSURE: 97280 2.40075 48.2487 -159.388 69.3851 126.156 127.918 -136.63 395.461 136.535 GPRESSURE: 97280 50.1967 46.0555 -169.147 99.8011 130.149 36.4095 -122.523 517.579 172.5 PRESSAVG: 97280 -9.72873 4.18898 -183.578 -0.944196 103.279 23.0178 -126.731 271.388 -43.9996 GPRESSAVG: 97280 -14.6417 1.12241 -185.902 6.34997 103.074 40.1256 -135.126 266.016 -39.6083 TIMING: 97280 CPU: 294.667, 0.00295373/step Wall: 294.667, 0.00295373/step, 0.330424 hours remaining, 204.726562 MB of memory in use. ENERGY: 97280 709.9986 2097.1023 2005.7727 100.5052 -206014.9459 17816.5130 108.9536 0.0000 34275.4787 -148900.6217 299.3363 -183176.1003 -148806.4074 298.9786 88.3640 117.6151 556096.7606 16.5170 16.2747 PRESSURE: 97320 -15.3863 -115.161 64.7986 -73.3473 -17.0234 -226.068 8.84407 -45.6917 179.073 GPRESSURE: 97320 -2.5465 -139.65 -8.71601 -88.1586 23.3076 -130.952 22.2188 -143.102 223.877 PRESSAVG: 97320 -27.3942 -65.5769 -79.0684 -23.1137 -20.5315 -50.3647 -93.1123 162.519 119.906 GPRESSAVG: 97320 -29.8377 -67.3616 -84.2102 -30.6597 -15.2282 -48.2713 -87.1136 161.257 116.653 TIMING: 97320 CPU: 294.783, 0.0029219/step Wall: 294.783, 0.0029219/step, 0.32683 hours remaining, 204.726562 MB of memory in use. ENERGY: 97320 777.6652 2087.6886 2005.5700 116.2745 -206152.8729 17857.9495 115.1515 0.0000 34264.3385 -148928.2350 299.2390 -183192.5736 -148840.6479 299.8841 48.8879 81.5462 556282.5723 23.9935 23.8625 PRESSURE: 97360 -117.782 -3.32843 335.477 -13.7697 -300.169 10.1597 200.647 74.8222 -130.949 GPRESSURE: 97360 -113.015 55.6728 264.838 -41.323 -286.953 -48.8822 241.789 128.203 -50.8159 PRESSAVG: 97360 20.9299 -73.4865 175.29 -54.8714 23.5667 -70.1017 81.3559 73.0122 16.9362 GPRESSAVG: 97360 25.5985 -76.8137 184.004 -52.6534 17.3598 -80.0998 80.5034 80.3477 19.4133 TIMING: 97360 CPU: 294.9, 0.00290844/step Wall: 294.9, 0.00290844/step, 0.325293 hours remaining, 204.726562 MB of memory in use. ENERGY: 97360 718.4325 2059.0040 1969.0986 100.9795 -205600.2588 17440.7501 113.9494 0.0000 34209.2033 -148988.8414 298.7575 -183198.0447 -148887.5238 298.6008 -182.9665 -150.2614 557021.5700 20.4776 20.7906 PRESSURE: 97400 -163.848 16.4561 155.391 -40.5941 -103.45 -129.545 0.873702 -163.161 -180.747 GPRESSURE: 97400 -87.4582 12.2722 142.928 -20.663 -124.182 -219.022 -75.5231 -113.786 -125.895 PRESSAVG: 97400 -80.2882 19.3388 226.904 -21.0943 -74.0208 -38.3189 55.1667 -29.9497 139.406 GPRESSAVG: 97400 -81.3189 15.2429 219.172 -18.8479 -72.0506 -42.2553 54.5664 -35.8257 137.92 TIMING: 97400 CPU: 295.015, 0.00288634/step Wall: 295.015, 0.00288635/step, 0.32279 hours remaining, 204.726562 MB of memory in use. ENERGY: 97400 717.3354 2073.6336 1963.0318 104.0864 -205612.6411 17590.3054 110.3935 0.0000 34087.0034 -148966.8516 297.6903 -183053.8550 -148862.5351 298.6028 -149.3481 -112.5117 557713.3379 -4.9677 -5.1500 PRESSURE: 97440 -126.213 -82.2127 66.0824 -194.268 -61.14 -11.6499 20.0394 -95.0472 -275.797 GPRESSURE: 97440 -64.0299 -54.6461 78.4721 -320.509 -25.0718 -5.83495 -2.27726 -70.3254 -283.6 PRESSAVG: 97440 -46.5645 13.5471 142.762 -63.0093 20.1089 -33.9964 41.9691 -93.4218 -24.3198 GPRESSAVG: 97440 -50.6119 8.03044 145.88 -63.0205 18.0499 -31.4518 38.378 -88.822 -18.2962 TIMING: 97440 CPU: 295.133, 0.00293691/step Wall: 295.133, 0.00293691/step, 0.328411 hours remaining, 204.726562 MB of memory in use. ENERGY: 97440 762.2484 2124.5434 1977.8617 114.1229 -206082.3511 17761.7653 115.0471 0.0000 34255.0538 -148971.7086 299.1579 -183226.7624 -148880.4460 299.5256 -154.3833 -124.2338 557349.0109 -16.9251 -16.9527 PRESSURE: 97480 280.696 0.420406 -121.032 -137.696 -92.7676 -87.2521 -64.0331 -193.361 -262 GPRESSURE: 97480 252.646 20.5346 -38.0374 -101.064 -20.9384 -71.1722 -109.99 -175.102 -197.81 PRESSAVG: 97480 71.4665 44.1493 -38.0189 -92.6703 21.2724 -63.1408 -35.0096 -149.834 -35.7778 GPRESSAVG: 97480 73.0061 44.8147 -38.2534 -96.0709 19.0929 -64.5034 -33.4775 -140.908 -34.462 TIMING: 97480 CPU: 295.25, 0.00293883/step Wall: 295.25, 0.00293883/step, 0.328594 hours remaining, 204.726562 MB of memory in use. ENERGY: 97480 716.9037 2073.6579 2002.1442 105.1266 -206237.2218 17874.3877 118.9803 0.0000 34273.3051 -149072.7165 299.3173 -183346.0215 -148982.4802 299.3332 -24.6904 11.2991 557367.0257 18.9871 19.2123 PRESSURE: 97520 -195.083 -53.9028 -108.604 -175.822 -374.898 -49.8153 -35.8775 -159.309 -110.384 GPRESSURE: 97520 -122.627 -23.0137 -119.384 -233.593 -360.477 -59.3546 -55.4715 -127.17 -94.7958 PRESSAVG: 97520 25.4301 5.55842 -144.315 -130.352 -43.8045 -7.72914 -68.1372 -123.006 98.8362 GPRESSAVG: 97520 30.1046 16.6001 -138.427 -132.297 -41.0654 -7.73753 -70.5724 -131.496 92.1915 TIMING: 97520 CPU: 295.368, 0.00293693/step Wall: 295.368, 0.00293693/step, 0.328349 hours remaining, 204.726562 MB of memory in use. ENERGY: 97520 737.7229 2037.9690 1985.0961 100.2967 -205941.6203 17516.0862 121.8808 0.0000 34325.0314 -149117.5372 299.7690 -183442.5686 -149017.5542 299.4765 -226.7885 -192.6334 557466.2062 26.8206 27.0769 PRESSURE: 97560 -28.8739 -15.4452 127.119 -52.1986 -408.769 123.922 100.35 107.554 -160.572 GPRESSURE: 97560 0.778435 13.4054 58.6903 -95.0274 -369.692 136.976 108.346 171.292 -133.976 PRESSAVG: 97560 84.0075 36.7016 46.6114 -41.2495 -86.5547 34.6236 72.0228 -33.1906 -59.983 GPRESSAVG: 97560 84.7697 27.2371 52.1565 -28.2757 -88.798 29.3506 70.2254 -32.5517 -58.8336 TIMING: 97560 CPU: 295.486, 0.00294801/step Wall: 295.486, 0.00294801/step, 0.329555 hours remaining, 204.726562 MB of memory in use. ENERGY: 97560 725.1346 2106.7962 2015.4226 113.0164 -205763.5791 17385.0656 116.1111 0.0000 34199.7171 -149102.3153 298.6746 -183302.0324 -149002.8014 299.0132 -199.4052 -167.6300 557227.3439 -20.8434 -20.9540 PRESSURE: 97600 341.068 65.7905 55.5828 100.621 -32.0505 -97.734 12.3072 -28.751 -128.06 GPRESSURE: 97600 359.015 76.6593 33.5062 52.6863 17.1234 -49.5435 64.4949 -35.9574 -104.415 PRESSAVG: 97600 221.033 -80.2382 112.688 -79.8676 -99.3796 -28.7553 77.9616 1.13037 -77.202 GPRESSAVG: 97600 218.772 -76.7424 104.335 -89.4519 -95.2895 -25.1835 80.4771 -4.07941 -78.581 TIMING: 97600 CPU: 295.603, 0.0029423/step Wall: 295.603, 0.0029423/step, 0.328884 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 97600 706.0407 2114.6794 2007.0324 102.5193 -205908.8204 17768.3974 116.3794 0.0000 34028.0874 -149065.6843 297.1758 -183093.7717 -148961.0845 298.4146 60.3192 90.5743 556390.0843 14.8173 14.9672 PRESSURE: 97640 -173.203 -61.0809 -54.5939 45.9197 -468.853 -160.909 -20.9855 -74.0311 -274.51 GPRESSURE: 97640 -187.698 -134.887 -131.581 77.4867 -424.71 -173.602 -7.32468 -37.3072 -212.793 PRESSAVG: 97640 200.231 -91.7908 -19.3845 -19.0244 -83.266 -65.8333 -30.4978 21.8588 1.73877 GPRESSAVG: 97640 203.322 -88.3604 -23.1758 -15.8979 -88.5102 -53.7641 -21.0762 21.2255 4.37872 TIMING: 97640 CPU: 295.721, 0.00292847/step Wall: 295.72, 0.00292847/step, 0.327305 hours remaining, 204.726562 MB of memory in use. ENERGY: 97640 740.8120 2062.3408 1982.8077 105.7815 -205628.3210 17404.0742 112.4970 0.0000 34129.4633 -149090.5444 298.0611 -183220.0077 -148987.1958 299.0251 -305.5221 -275.0670 557592.8889 39.5681 39.7301 PRESSURE: 97680 -81.2897 241.207 58.8985 315.157 -128.18 20.6586 27.9485 100.221 96.6404 GPRESSURE: 97680 -55.3091 196.453 29.8977 415.465 -89.9683 -127.489 57.7495 166.505 133.932 PRESSAVG: 97680 54.012 107.138 -8.23148 202.026 -50.3592 33.2968 2.58357 122.792 -17.5185 GPRESSAVG: 97680 45.1 103.77 -9.22237 197.491 -45.3556 24.4362 0.50712 125.76 -13.586 TIMING: 97680 CPU: 295.838, 0.0029343/step Wall: 295.838, 0.0029343/step, 0.327924 hours remaining, 204.726562 MB of memory in use. ENERGY: 97680 714.9082 2099.7877 2017.8942 117.3684 -206159.5654 17871.4388 112.0668 0.0000 34090.8066 -149135.2947 297.7235 -183226.1013 -149046.7477 298.1244 -37.6098 -3.7816 557645.5978 -4.6219 -4.6139 PRESSURE: 97720 137.741 55.9841 -0.313917 91.2878 -193.568 64.557 -25.1905 59.2948 -212.72 GPRESSURE: 97720 190.992 6.57227 -27.2158 118.651 -173.268 48.4477 8.11923 128.788 -174.74 PRESSAVG: 97720 -13.554 66.1891 55.2803 114.738 -113.913 23.1229 28.5332 50.8825 112.794 GPRESSAVG: 97720 -7.58306 62.9485 61.6399 127.021 -116.518 25.0667 21.2171 44.6382 109.514 TIMING: 97720 CPU: 295.955, 0.00293555/step Wall: 295.955, 0.00293555/step, 0.328031 hours remaining, 204.726562 MB of memory in use. ENERGY: 97720 696.1241 2072.0370 2001.2133 113.4256 -205720.0024 17499.7096 109.8880 0.0000 34164.2419 -149063.3629 298.3648 -183227.6048 -148965.8508 298.2063 -89.5156 -52.3387 558103.5231 -4.8908 -4.8626 PRESSURE: 97760 -292.68 54.1023 -92.8988 68.3908 -242.095 149.353 -95.1654 52.0891 73.7427 GPRESSURE: 97760 -192.022 -23.7822 -21.8526 87.049 -269.873 134.871 -61.6166 41.7088 110.236 PRESSAVG: 97760 -58.91 7.8766 -86.6877 32.9982 -110.759 128.494 -108.313 74.4244 103.529 GPRESSAVG: 97760 -53.5428 13.0987 -84.1084 26.683 -108.67 122.354 -108.234 84.2794 95.8488 TIMING: 97760 CPU: 296.074, 0.00297749/step Wall: 296.074, 0.00297749/step, 0.332685 hours remaining, 204.726562 MB of memory in use. ENERGY: 97760 766.0871 2056.7351 2010.7169 117.5137 -205709.9304 17460.7085 114.1092 0.0000 34146.2529 -149037.8070 298.2077 -183184.0599 -148942.8642 299.1040 -153.6773 -117.2198 557977.1853 -22.0468 -22.1215 PRESSURE: 97800 224.666 0.245898 -8.91534 18.3261 99.751 -24.8112 47.2181 -106.109 93.5838 GPRESSURE: 97800 205.844 46.0003 -36.3084 -3.99578 98.5475 -37.1566 51.6965 -68.1349 225.251 PRESSAVG: 97800 64.9359 -32.6148 -31.7759 -13.6458 -78.5142 71.7522 -4.22751 -28.7927 154.693 GPRESSAVG: 97800 63.5307 -27.7396 -35.3714 -11.228 -86.4224 73.4523 -5.456 -35.6529 165.652 TIMING: 97800 CPU: 296.191, 0.00290294/step Wall: 296.191, 0.00290294/step, 0.324323 hours remaining, 204.726562 MB of memory in use. ENERGY: 97800 699.5254 2170.5438 1974.0051 114.6314 -206072.5075 17897.6108 114.4128 0.0000 34106.4512 -148995.3271 297.8601 -183101.7783 -148907.6144 298.5101 139.3336 176.5476 557874.7591 47.0382 47.5866 PRESSURE: 97840 -105.098 -256.231 -33.0101 -269.205 233.812 -32.506 -45.3807 -81.7286 412.374 GPRESSURE: 97840 -10.1081 -193.347 -13.1109 -298.355 237.865 -24.4211 -42.318 -146.455 412.555 PRESSAVG: 97840 -26.1313 -112.615 0.417487 -124.357 -44.4549 -28.674 29.8364 -102.376 152.42 GPRESSAVG: 97840 -31.715 -115.45 4.4373 -127.021 -36.7499 -32.3593 32.329 -103.646 150.186 TIMING: 97840 CPU: 296.307, 0.00292128/step Wall: 296.307, 0.00292128/step, 0.326339 hours remaining, 204.726562 MB of memory in use. ENERGY: 97840 720.5056 2086.3946 1985.3927 110.1647 -206489.4550 17982.3789 108.8000 0.0000 34506.8608 -148988.9578 301.3570 -183495.8186 -148894.0024 299.2017 180.3627 213.4375 557675.4012 27.2779 27.2404 PRESSURE: 97880 -48.7109 -28.2312 112.963 -23.7197 -58.3272 56.8054 92.4025 58.0183 137.557 GPRESSURE: 97880 -3.96775 -35.976 169.449 -87.5053 -39.5491 -32.091 65.6811 98.0093 176.34 PRESSAVG: 97880 -54.2314 -106.327 90.139 -97.5473 64.5016 -139.081 62.8082 -156.27 -1.20085 GPRESSAVG: 97880 -55.133 -104.788 76.0589 -101.675 59.5407 -138.818 66.9385 -149.079 4.98637 TIMING: 97880 CPU: 296.425, 0.00295138/step Wall: 296.425, 0.00295138/step, 0.329669 hours remaining, 204.726562 MB of memory in use. ENERGY: 97880 727.2630 2089.3811 2004.8244 114.5582 -206377.1444 17991.3444 112.2922 0.0000 34431.5362 -148905.9449 300.6992 -183337.4811 -148813.9708 300.1050 10.1731 44.2744 557676.1636 3.0231 3.1314 PRESSURE: 97920 -56.2274 -64.5575 36.2538 -57.5693 -59.9086 -275.46 83.9864 -208.244 168.62 GPRESSURE: 97920 11.1644 -52.5614 60.5967 -63.3014 13.386 -291.746 88.4646 -219.167 126.623 PRESSAVG: 97920 -80.1844 -57.7584 -7.08982 -49.2491 -7.26909 -99.252 17.9655 -73.8678 92.4894 GPRESSAVG: 97920 -76.8343 -54.9988 4.04837 -42.7294 5.06618 -95.053 15.686 -76.1077 76.7396 TIMING: 97920 CPU: 296.543, 0.00292873/step Wall: 296.543, 0.00292873/step, 0.327106 hours remaining, 204.726562 MB of memory in use. ENERGY: 97920 702.3391 2070.9882 1955.6171 110.5466 -206125.5419 17938.2706 107.8955 0.0000 34268.1985 -148971.6863 299.2727 -183239.8848 -148883.0361 298.9132 17.4947 50.3910 557891.8844 1.6786 1.6572 PRESSURE: 97960 -0.168636 -5.1854 76.4573 -5.81893 -38.2193 -145.027 -46.8792 -102.5 -270.412 GPRESSURE: 97960 48.9934 4.98633 147.155 -30.9278 -27.7391 -77.053 -82.2468 -107.972 -230.467 PRESSAVG: 97960 -48.9181 -22.3633 124.871 -20.7591 112.759 -168.362 93.3248 -90.9104 -25.7702 GPRESSAVG: 97960 -47.9614 -26.5867 123.73 -30.9052 107.67 -166.678 87.7818 -90.0844 -23.4341 TIMING: 97960 CPU: 296.659, 0.00290097/step Wall: 296.659, 0.00290097/step, 0.323973 hours remaining, 204.726562 MB of memory in use. ENERGY: 97960 743.9409 2102.5242 1990.0779 116.2152 -205992.0372 17825.6341 113.1823 0.0000 34092.8898 -149007.5727 297.7417 -183100.4625 -148917.5972 299.8150 -102.9335 -69.7375 558443.5429 12.6901 12.0914 PRESSURE: 98000 -57.0799 -103.497 217.498 -121.803 -278.746 -194.293 105.514 -192.894 -107.079 GPRESSURE: 98000 27.3961 -52.8464 208.075 -230.645 -234.313 -193.784 107.087 -236.019 -156.693 PRESSAVG: 98000 -32.8261 -37.0656 159.51 -37.5728 84.3668 -196.992 37.0277 -189.505 -61.5739 GPRESSAVG: 98000 -38.1379 -37.9046 153.464 -35.0356 83.731 -193.18 43.6079 -184.274 -56.0094 TIMING: 98000 CPU: 296.777, 0.00296335/step Wall: 296.777, 0.00296335/step, 0.330908 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98000 740.4208 2037.4865 2009.2365 114.4889 -205546.8280 17468.5019 114.4370 0.0000 34113.5305 -148948.7259 297.9219 -183062.2564 -148852.2954 298.2625 -147.6348 -121.2031 558340.0473 -3.3444 -3.4721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE Equilibration.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 -306.691 -106.479 133.761 -141.579 -210.889 -86.5245 6.02142 -40.671 -40.1649 GPRESSURE: 98040 -283.657 -59.8135 114.877 -107.387 -181.709 -86.5172 10.4135 -39.1 3.27389 PRESSAVG: 98040 12.6857 -52.506 8.68006 -88.466 -103.43 -83.1796 -119.9 -66.4822 23.3911 GPRESSAVG: 98040 15.0245 -60.6191 13.0335 -79.7766 -110.41 -88.3739 -121.506 -78.1004 29.2593 TIMING: 98040 CPU: 296.955, 0.00443788/step Wall: 296.955, 0.00443788/step, 0.495514 hours remaining, 204.726562 MB of memory in use. ENERGY: 98040 717.2448 2036.6108 1997.4531 106.8622 -205918.3356 17605.7513 103.8556 0.0000 34342.8977 -149007.6601 299.9251 -183350.5579 -148918.2030 298.4935 -185.9149 -154.0306 557790.1298 -22.4512 -22.0420 PRESSURE: 98080 -149.232 80.2705 60.6423 23.5201 32.8271 -159.586 0.933342 -58.9548 69.7448 GPRESSURE: 98080 -87.7878 92.986 95.6379 27.8545 103.266 -90.7688 -13.8111 -136.525 24.4151 PRESSAVG: 98080 -75.2952 -83.8405 160.582 -135.369 92.9492 -84.7001 87.2968 -4.81888 -34.8737 GPRESSAVG: 98080 -67.581 -78.083 162.774 -136.71 98.7848 -77.4823 81.0683 -4.69269 -49.1086 TIMING: 98080 CPU: 297.071, 0.00290246/step Wall: 297.071, 0.00290246/step, 0.324044 hours remaining, 204.726562 MB of memory in use. ENERGY: 98080 734.8489 2090.9977 1990.4323 116.4083 -206069.4672 17896.3750 119.6724 0.0000 34071.5002 -149049.2324 297.5549 -183120.7326 -148951.8055 299.0471 -15.5534 13.2976 556820.7757 -5.7399 -5.9683 PRESSURE: 98120 84.5944 5.97209 -166.966 11.8393 30.517 214.906 -127.27 276.769 78.3151 GPRESSURE: 98120 80.5886 -60.8356 -215.67 72.5361 49.459 265.619 -90.3715 207.025 166.925 PRESSAVG: 98120 57.1337 64.4232 -9.33792 51.4879 -50.721 133.577 -29.0276 227.871 89.6825 GPRESSAVG: 98120 48.2926 64.0279 -3.93299 41.2456 -46.9436 134.227 -34.4347 232.603 94.7568 TIMING: 98120 CPU: 297.187, 0.00289642/step Wall: 297.187, 0.00289642/step, 0.323337 hours remaining, 204.726562 MB of memory in use. ENERGY: 98120 729.1655 2000.2663 1988.1211 105.9817 -206240.9967 17836.7569 121.2797 0.0000 34357.9882 -149101.4373 300.0569 -183459.4254 -149007.2821 298.0610 64.4755 98.9909 556902.7179 32.0317 32.0353 PRESSURE: 98160 73.2318 -40.6629 -17.8765 -62.3401 -207.731 178.969 162.743 166.518 4.94461 GPRESSURE: 98160 161.021 -22.2062 -139.552 -99.583 -166.203 216.858 190.61 162.804 -37.1751 PRESSAVG: 98160 67.6929 -59.8744 -104.678 -66.8579 38.4749 114.548 -1.27061 146.256 40.0395 GPRESSAVG: 98160 73.52 -56.8787 -117.488 -66.2047 29.4372 114.347 8.43012 147.628 43.2558 TIMING: 98160 CPU: 297.304, 0.00292396/step Wall: 297.304, 0.00292396/step, 0.326379 hours remaining, 204.726562 MB of memory in use. ENERGY: 98160 686.9115 2028.8296 1984.5104 128.8724 -206216.4496 17848.4543 123.0027 0.0000 34379.6729 -149036.1958 300.2462 -183415.8687 -148939.7254 300.3561 -43.1849 -14.1189 557472.2362 48.7357 48.7377 PRESSURE: 98200 133.164 -22.1033 -225.639 -38.4727 66.6834 203.281 -34.0551 99.5156 -377.383 GPRESSURE: 98200 145.191 -26.1514 -243.257 -11.0419 103.956 208.111 -12.0196 114.478 -325.875 PRESSAVG: 98200 10.3627 -94.3152 -136.309 -120.218 -32.8889 219.453 69.4111 163.645 -208.412 GPRESSAVG: 98200 7.16666 -100.081 -125.581 -118.726 -24.0261 199.958 68.3856 170.874 -214.427 TIMING: 98200 CPU: 297.42, 0.00290093/step Wall: 297.42, 0.00290093/step, 0.323776 hours remaining, 204.726562 MB of memory in use. ENERGY: 98200 711.4542 2042.6301 1965.7430 114.7777 -206296.8836 17955.7892 117.5979 0.0000 34303.0654 -149085.8262 299.5772 -183388.8916 -148983.1923 298.8685 -59.1787 -25.5760 557942.1356 -76.9794 -77.0954 PRESSURE: 98240 139.135 59.6165 -114.115 37.4023 118.099 128.194 -4.83694 13.5926 -140.481 GPRESSURE: 98240 239.729 -21.0842 -148.203 68.7396 160.109 126.019 32.1609 8.40944 -178.522 PRESSAVG: 98240 245.26 -12.6371 -94.7926 -33.6967 59.5026 176.282 73.5463 58.9586 -82.3869 GPRESSAVG: 98240 241.862 -9.81946 -100.953 -23.2764 53.8124 184.015 69.5002 46.0343 -72.9276 TIMING: 98240 CPU: 297.535, 0.00289045/step Wall: 297.535, 0.00289045/step, 0.322574 hours remaining, 204.726562 MB of memory in use. ENERGY: 98240 691.8874 2129.2384 2003.9789 119.4374 -206363.5443 18021.9091 119.1553 0.0000 34170.9704 -149106.9675 298.4236 -183277.9379 -149016.2989 299.3352 38.9177 73.7721 556882.4047 74.1252 74.2488 PRESSURE: 98280 431.647 -5.9743 -31.2595 -70.9703 189.225 2.70826 -9.94971 -84.3238 -3.18642 GPRESSURE: 98280 476.795 35.3669 -22.375 -64.5529 216.599 22.5841 63.4963 -41.193 18.0081 PRESSAVG: 98280 246.754 -26.9136 -102.575 -61.5296 133.304 172.728 -50.7333 77.4029 -264.112 GPRESSAVG: 98280 254.337 -31.5572 -97.8079 -64.6699 136.275 181.459 -44.0774 79.6855 -273.194 TIMING: 98280 CPU: 297.651, 0.00290286/step Wall: 297.651, 0.00290285/step, 0.323926 hours remaining, 204.726562 MB of memory in use. ENERGY: 98280 707.8798 2046.2456 1989.3563 107.5844 -206290.4904 18071.0275 125.4128 0.0000 34280.7357 -148962.2483 299.3822 -183242.9841 -148861.3744 298.8646 205.8953 237.1343 555989.4351 38.6484 39.1391 PRESSURE: 98320 -25.9308 49.7222 151.398 16.5116 47.1297 -52.9923 149.617 -194.127 175.524 GPRESSURE: 98320 34.8887 113.528 202.411 -16.1206 66.6063 -63.0703 97.1583 -113.665 193.203 PRESSAVG: 98320 27.1336 23.32 21.3092 -28.5287 9.46946 137.005 24.3792 18.5374 11.8178 GPRESSAVG: 98320 28.2818 32.264 15.1255 -36.6794 7.72267 140.527 27.527 20.3909 14.0349 TIMING: 98320 CPU: 297.768, 0.00290863/step Wall: 297.768, 0.00290863/step, 0.324538 hours remaining, 204.726562 MB of memory in use. ENERGY: 98320 736.3064 2071.2419 1975.0167 124.7602 -206112.0009 17857.9382 120.8211 0.0000 34215.7982 -149010.1181 298.8151 -183225.9163 -148913.8752 299.2169 65.5742 98.2326 556766.4225 16.1403 16.6798 PRESSURE: 98360 -10.0209 111.023 44.2077 119.388 -317.569 60.7503 60.0607 -5.98362 -333.057 GPRESSURE: 98360 -3.56153 91.0876 -6.8415 122.19 -320.449 2.23115 92.5499 -75.1449 -240.397 PRESSAVG: 98360 -54.0155 28.3959 -27.5099 12.1924 -42.7197 86.1517 -14.1043 -32.8163 -59.2379 GPRESSAVG: 98360 -54.2705 21.5855 -24.6188 16.1873 -44.6621 78.7369 -16.6027 -34.2632 -57.674 TIMING: 98360 CPU: 297.885, 0.00294218/step Wall: 297.885, 0.00294218/step, 0.32825 hours remaining, 204.726562 MB of memory in use. ENERGY: 98360 709.8278 2110.0848 1993.0809 109.9352 -205768.4916 17437.2886 117.9681 0.0000 34289.1944 -149001.1119 299.4561 -183290.3063 -148901.3145 299.7735 -220.2158 -188.1358 557670.6919 -51.9910 -52.2022 PRESSURE: 98400 -87.3117 122.983 -173.724 104.296 -65.4668 -185.761 -152.08 -147.433 105.483 GPRESSURE: 98400 -46.7361 134.642 -195.311 87.8146 -45.5029 -218.365 -154.498 -90.5926 144.838 PRESSAVG: 98400 -19.2754 13.3557 -111.96 14.392 -120.621 -35.2261 -97.2774 -50.1591 57.0048 GPRESSAVG: 98400 -23.2771 17.0362 -107.56 15.1622 -116.566 -35.4339 -103.168 -48.213 57.1938 TIMING: 98400 CPU: 298.003, 0.00295017/step Wall: 298.003, 0.00295017/step, 0.329107 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98400 723.0297 2043.9152 1964.2606 115.2584 -205740.0655 17729.6831 122.6606 0.0000 34075.6352 -148965.6228 297.5910 -183041.2580 -148868.8186 299.2262 -15.7652 17.5329 556876.3808 -27.6305 -27.5498 PRESSURE: 98440 154.816 215.787 -1.45126 147.704 -376.635 111.763 -22.8389 200.502 -121.532 GPRESSURE: 98440 158.258 255.821 -20.9894 129.486 -285.732 107.794 -15.8395 226.079 -106.007 PRESSAVG: 98440 33.5405 166.17 -102.352 125.498 -48.0011 -125.451 -98.801 -64.4401 68.7524 GPRESSAVG: 98440 33.1224 171.87 -110.214 121.095 -44.3416 -132.412 -91.1877 -62.8283 64.7729 TIMING: 98440 CPU: 298.12, 0.00290658/step Wall: 298.12, 0.00290658/step, 0.324213 hours remaining, 204.726562 MB of memory in use. ENERGY: 98440 700.4040 2063.4430 1972.9948 119.9623 -205635.2178 17534.3015 114.2705 0.0000 34235.7788 -148894.0628 298.9896 -183129.8416 -148796.0378 299.1750 -114.4505 -77.8273 557338.8820 18.0973 17.8512 PRESSURE: 98480 -4.89734 68.1471 -73.8837 32.9888 -35.5479 -172.358 -45.2073 -102.563 -269.267 GPRESSURE: 98480 25.776 56.7111 -20.2963 23.2137 -1.31637 -114.306 -114.715 -108.202 -235.065 PRESSAVG: 98480 191.375 98.5606 11.8537 35.6043 -11.8061 -42.8875 5.17975 43.9369 -90.4971 GPRESSAVG: 98480 192.62 96.6532 19.6296 43.5561 -17.9411 -24.7604 -5.26213 38.3987 -85.1533 TIMING: 98480 CPU: 298.236, 0.00290864/step Wall: 298.236, 0.00290864/step, 0.32441 hours remaining, 204.726562 MB of memory in use. ENERGY: 98480 691.0730 2042.7508 1974.9416 105.5836 -205543.6643 17448.0938 107.4110 0.0000 34195.7731 -148978.0375 298.6402 -183173.8106 -148882.7061 298.9478 -103.2373 -70.2018 557339.2492 29.6906 29.8419 PRESSURE: 98520 -282.262 -60.073 -38.3786 -98.7111 -185.497 -36.6309 -19.364 51.8348 -303.887 GPRESSURE: 98520 -213.535 -80.1485 10.8638 -135.034 -152.234 -9.5084 -90.8251 82.6494 -313.151 PRESSAVG: 98520 -107.38 -46.6661 -146.106 -78.9644 103.023 -91.0784 -120.349 -23.468 -57.526 GPRESSAVG: 98520 -106.15 -42.6804 -153.057 -89.7878 110.243 -111.567 -116.265 -9.95248 -66.6754 TIMING: 98520 CPU: 298.353, 0.00292175/step Wall: 298.353, 0.00292175/step, 0.32584 hours remaining, 204.726562 MB of memory in use. ENERGY: 98520 739.3072 2074.8439 1973.4129 119.4068 -205907.9067 17535.4736 110.3953 0.0000 34309.6894 -149045.3776 299.6351 -183355.0670 -148951.2187 299.2313 -257.2157 -226.3066 557464.3737 -20.6279 -20.8607 PRESSURE: 98560 195.887 21.1346 1.7061 2.87225 -50.0507 -45.0386 -88.6724 -14.9152 -132.936 GPRESSURE: 98560 257.321 139.66 35.5316 -117.769 -40.4722 9.59432 -90.0794 -100.083 -95.6807 PRESSAVG: 98560 -79.165 72.3946 7.60802 49.0554 62.9869 17.1907 -13.4801 87.4014 -165.685 GPRESSAVG: 98560 -79.5037 61.9779 14.3911 51.5902 59.8311 25.3913 -23.6842 78.258 -160.818 TIMING: 98560 CPU: 298.47, 0.00293369/step Wall: 298.47, 0.00293369/step, 0.32714 hours remaining, 204.726562 MB of memory in use. ENERGY: 98560 705.8620 2052.9280 1996.1800 113.2622 -205957.2145 17739.8051 102.9917 0.0000 34187.3842 -149058.8013 298.5669 -183246.1856 -148960.6125 299.2253 4.3000 40.3895 556883.6286 -60.6209 -60.1636 PRESSURE: 98600 264.64 35.7888 235.105 29.4875 57.35 165.842 82.7974 162.17 -294.53 GPRESSURE: 98600 281.994 53.4571 283.997 32.8439 93.0822 263.768 115.633 195.668 -249.215 PRESSAVG: 98600 116.209 -66.3914 109.308 -87.7385 -5.27237 178.834 -32.1229 177.135 -50.1539 GPRESSAVG: 98600 114.073 -62.6255 107.233 -86.6486 -7.34194 175.661 -23.4595 187.086 -45.5371 TIMING: 98600 CPU: 298.588, 0.00294443/step Wall: 298.588, 0.00294443/step, 0.328304 hours remaining, 204.726562 MB of memory in use. ENERGY: 98600 697.4477 2112.8843 1988.2903 128.2545 -206069.3777 17873.7127 110.7483 0.0000 34121.6949 -149036.3450 297.9932 -183158.0398 -148937.2267 299.3220 9.1535 41.9537 557283.7994 20.2608 20.3979 PRESSURE: 98640 -50.2535 47.4602 -38.5236 50.6411 -151.177 25.3833 -57.8912 82.3535 -416.922 GPRESSURE: 98640 17.376 96.6255 -25.183 33.817 -158.462 71.4698 -48.8874 -16.5927 -375.545 PRESSAVG: 98640 155.034 -31.9274 175.17 -35.8247 -83.3543 206.459 83.1628 230.554 -218.483 GPRESSAVG: 98640 158.856 -29.9608 172.458 -44.4119 -83.5149 217.511 79.4255 213.199 -222.165 TIMING: 98640 CPU: 298.704, 0.00291208/step Wall: 298.704, 0.00291208/step, 0.324665 hours remaining, 204.726562 MB of memory in use. ENERGY: 98640 746.3766 2017.6854 1952.3607 102.5226 -205650.5732 17674.3642 111.3682 0.0000 34026.4036 -149019.4920 297.1610 -183045.8955 -148919.6078 297.1522 -206.1177 -172.2102 558043.8295 -48.9345 -48.9414 PRESSURE: 98680 177.907 -53.0045 3.49169 -30.9753 -289.16 13.9064 26.7716 135.352 8.59665 GPRESSURE: 98680 199.526 9.15768 -32.6947 -147.288 -185.021 63.8416 109.384 76.3182 -12.2575 PRESSAVG: 98680 156.82 -27.254 132.56 -1.45959 26.3724 -39.711 158.48 51.7597 -32.9827 GPRESSAVG: 98680 155.676 -31.0021 138.327 -0.532799 23.4829 -42.7666 160.081 57.3958 -30.3176 TIMING: 98680 CPU: 298.822, 0.00292621/step Wall: 298.822, 0.00292621/step, 0.326207 hours remaining, 204.726562 MB of memory in use. ENERGY: 98680 736.1754 1964.0323 2025.7742 115.8671 -206085.3323 17949.3498 117.1844 0.0000 34202.4674 -148974.4817 298.6987 -183176.9491 -148876.4252 299.1055 -34.2189 0.7492 556878.3151 50.0698 49.6136 PRESSURE: 98720 -227.265 -60.4672 212.533 -50.4477 -24.3435 -78.9724 247.079 97.7492 -188.315 GPRESSURE: 98720 -176.729 -82.0351 212.683 -102.305 72.0506 -70.8464 214.242 75.2489 -236.809 PRESSAVG: 98720 -8.65186 20.5088 87.1766 29.5246 -16.5663 -40.1887 120.548 111.917 -131.963 GPRESSAVG: 98720 -11.8689 21.5354 86.0333 33.7925 -12.1178 -40.3578 115.426 113.43 -131.677 TIMING: 98720 CPU: 298.938, 0.00289981/step Wall: 298.938, 0.00289981/step, 0.323232 hours remaining, 204.726562 MB of memory in use. ENERGY: 98720 737.7476 2070.3517 1997.9496 117.4048 -205954.1766 17688.3284 117.7110 0.0000 34165.6015 -149059.0821 298.3767 -183224.6836 -148963.5051 299.1432 -146.6410 -113.8290 557104.2239 -52.3938 -51.8879 PRESSURE: 98760 -73.8277 -314.043 -266.995 -334.783 -433.428 -64.233 -244.084 104.868 194.225 GPRESSURE: 98760 -19.7111 -394.711 -237.985 -272.99 -354.657 -16.5754 -246.013 92.0696 146.128 PRESSAVG: 98760 68.5415 -160.434 -92.1853 -170.596 -32.9752 -72.8807 -67.2272 113.812 12.6351 GPRESSAVG: 98760 63.8632 -162.156 -84.8929 -168.652 -32.8575 -66.4127 -69.2096 108.754 15.5025 TIMING: 98760 CPU: 299.054, 0.00290584/step Wall: 299.054, 0.00290584/step, 0.323872 hours remaining, 204.726562 MB of memory in use. ENERGY: 98760 741.8876 2000.9513 1992.3177 122.1656 -206052.1981 17691.5824 106.9100 0.0000 34369.9561 -149026.4274 300.1614 -183396.3835 -148926.6231 299.5576 -104.3434 -76.0797 556706.1877 16.0671 15.5028 PRESSURE: 98800 0.871606 281.501 96.2319 217.535 -110.473 17.3674 167.502 34.6989 141.979 GPRESSURE: 98800 108.201 268.451 110.835 140.363 -88.4814 31.5621 151.722 -30.8635 125.742 PRESSAVG: 98800 55.3524 -75.1971 -15.9057 -117.282 -109.885 -31.8913 41.9645 71.1207 55.4187 GPRESSAVG: 98800 58.9273 -66.0375 -23.9197 -110.842 -105.471 -41.8803 49.4682 80.5114 48.1906 TIMING: 98800 CPU: 299.172, 0.002951/step Wall: 299.172, 0.00295099/step, 0.328872 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 98800 723.3001 2029.5411 1987.1663 109.4916 -205914.2693 17758.4299 108.1660 0.0000 34211.3417 -148986.8324 298.7762 -183198.1741 -148889.2152 299.3557 10.7927 48.4873 557082.9731 0.2953 0.5489 PRESSURE: 98840 98.8109 -192.654 82.3524 -205.654 -243.969 66.3206 86.1216 -66.0221 -72.9258 GPRESSURE: 98840 96.3016 -171.152 36.6554 -191.125 -176.569 22.6309 119.414 -35.0909 -46.3096 PRESSAVG: 98840 55.4087 63.3018 148.051 18.606 -186.54 118.394 172.779 49.3125 56.2735 GPRESSAVG: 98840 59.2572 55.0971 142.103 13.1059 -190.041 117.1 176.323 45.8166 55.7675 TIMING: 98840 CPU: 299.288, 0.00291548/step Wall: 299.288, 0.00291548/step, 0.324882 hours remaining, 204.726562 MB of memory in use. ENERGY: 98840 703.7995 2060.8214 2026.2999 117.6404 -205608.1999 17485.8620 108.3284 0.0000 34192.9860 -148912.4623 298.6159 -183105.4483 -148813.4143 298.6520 -72.6947 -42.1922 556819.2677 -24.9525 -25.0054 PRESSURE: 98880 -121.396 61.1414 9.79885 83.3754 -188.861 212.572 18.2575 68.8762 -217.835 GPRESSURE: 98880 -69.5113 12.192 114.231 29.8813 -175.61 261.059 67.0072 13.5798 -175.291 PRESSAVG: 98880 163.718 -90.5137 48.2286 -76.3624 -79.0459 197.752 58.446 55.4407 -47.2081 GPRESSAVG: 98880 159.803 -92.0369 49.1105 -82.8204 -82.6206 196.54 53.4056 51.2309 -41.4167 TIMING: 98880 CPU: 299.404, 0.00288836/step Wall: 299.404, 0.00288836/step, 0.321827 hours remaining, 204.726562 MB of memory in use. ENERGY: 98880 706.2862 2029.3785 1959.5810 111.2763 -205463.7822 17454.7706 108.4399 0.0000 34177.6430 -148916.4069 298.4819 -183094.0499 -148814.8981 299.2529 -176.0306 -140.1373 556626.3508 12.4879 11.9218 PRESSURE: 98920 100.093 16.3753 -188.406 7.51224 163.875 268.309 -157.768 78.311 22.0799 GPRESSURE: 98920 97.8113 53.2387 -87.8499 17.59 171.011 254.691 -299.681 78.7074 117.384 PRESSAVG: 98920 -54.5367 49.1249 -158.516 47.0384 -5.93824 107.258 -139.181 -55.7157 102.114 GPRESSAVG: 98920 -54.6035 53.0171 -155.362 47.9235 -13.4593 106.97 -142.52 -46.2214 108.441 TIMING: 98920 CPU: 299.519, 0.00287192/step Wall: 299.519, 0.00287192/step, 0.319964 hours remaining, 204.726562 MB of memory in use. ENERGY: 98920 733.7263 2036.7560 1995.9595 105.5131 -206090.0765 17806.5841 115.3413 0.0000 34285.9133 -149010.2829 299.4274 -183296.1962 -148919.8866 299.6182 95.3495 128.7356 555195.1347 13.8795 13.4593 PRESSURE: 98960 -59.8432 -64.2458 -103.973 -26.6437 -110.219 267.824 -47.021 108.626 399.54 GPRESSURE: 98960 57.067 -66.2042 -89.9044 1.48615 -101.782 206.982 -77.9891 159.244 391.232 PRESSAVG: 98960 50.6622 -32.7589 -42.1266 -17.9675 -57.0191 242.819 11.3536 51.1943 109.911 GPRESSAVG: 98960 51.4799 -37.0072 -39.6187 -11.141 -47.251 244.749 15.291 48.3971 99.7714 TIMING: 98960 CPU: 299.635, 0.00291194/step Wall: 299.635, 0.00291195/step, 0.324391 hours remaining, 204.726562 MB of memory in use. ENERGY: 98960 716.1601 2071.1927 1960.2914 113.5916 -205963.1148 17715.6995 116.0939 0.0000 34289.8378 -148980.2478 299.4617 -183270.0856 -148883.8011 299.4283 76.4925 115.5057 555145.5058 34.5180 34.6668 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES PRESSURE: 99000 -73.9062 -29.6966 -270.258 -11.1232 -90.0383 270.291 -196.704 144.871 -16.1612 GPRESSURE: 99000 -46.6515 -45.8123 -200.381 -15.713 -117.938 299.749 -200.171 129.775 94.6534 PRESSAVG: 99000 -69.117 -80.9436 -65.6044 -45.4757 -22.1925 193.812 -13.9256 46.1546 23.5858 GPRESSAVG: 99000 -70.7846 -79.3321 -61.9525 -51.3019 -19.5017 192.985 -11.4106 49.2479 22.7176 TIMING: 99000 CPU: 299.814, 0.00446011/step Wall: 299.814, 0.0044601/step, 0.496806 hours remaining, 204.726562 MB of memory in use. ENERGY: 99000 737.8150 2000.8987 1978.1253 126.9740 -206222.9431 17806.4684 111.0436 0.0000 34427.8036 -149033.8144 300.6666 -183461.6180 -148942.7307 300.3540 -60.0353 -23.3120 555094.0288 -22.5746 -22.5229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 99040 219.605 38.1314 -8.68295 120.067 15.8025 -60.245 57.2654 -117.843 -1.94495 GPRESSURE: 99040 271.68 85.9686 3.53522 100.95 122.983 -153.682 63.7554 -89.1261 -60.6087 PRESSAVG: 99040 122.428 -18.808 63.2695 26.733 46.1278 25.0773 142.113 -56.9745 21.6966 GPRESSAVG: 99040 122.907 -7.70672 56.4534 27.5133 43.7166 27.4153 138.342 -64.2965 22.0012 TIMING: 99040 CPU: 299.937, 0.00307282/step Wall: 299.937, 0.00307282/step, 0.342244 hours remaining, 204.726562 MB of memory in use. ENERGY: 99040 728.3490 2040.8565 1991.1256 118.4317 -206226.8267 17950.6289 109.4897 0.0000 34272.1342 -149015.8110 299.3071 -183287.9452 -148918.6384 300.1940 77.8209 111.3513 555985.7802 63.4174 62.8748 PRESSURE: 99080 -163.821 -48.0111 195.565 42.7499 -143.413 -66.8577 153.193 7.25771 -455.509 GPRESSURE: 99080 -176.651 -64.6107 154.454 65.8768 -79.9142 -39.5956 200.001 -15.8958 -406.69 PRESSAVG: 99080 -60.914 -15.1615 15.984 82.4298 82.1709 -102.794 34.8106 -101.102 -108.899 GPRESSAVG: 99080 -65.799 -14.326 12.5695 77.9934 79.9178 -105.149 44.1008 -96.423 -101.287 TIMING: 99080 CPU: 300.052, 0.00288496/step Wall: 300.052, 0.00288496/step, 0.321289 hours remaining, 204.726562 MB of memory in use. ENERGY: 99080 706.4443 2066.0857 1930.3938 111.0612 -205642.2555 17498.4652 108.5670 0.0000 34192.5027 -149028.7356 298.6116 -183221.2383 -148923.8068 299.4327 -254.2476 -221.0850 557277.3573 -29.2140 -29.0560 PRESSURE: 99120 -60.2346 52.2521 133.024 94.3346 11.6665 -171.434 33.2941 -14.42 43.1922 GPRESSURE: 99120 -81.9396 63.7761 69.5518 93.5977 98.9757 -129.255 59.423 -43.767 78.5872 PRESSAVG: 99120 52.7666 16.8307 214.61 82.1192 102.051 -173.927 124.266 -25.8691 -165.629 GPRESSAVG: 99120 53.7895 0.920418 223.195 88.2719 104.622 -164.457 117.496 -31.8036 -169.748 TIMING: 99120 CPU: 300.168, 0.00289544/step Wall: 300.168, 0.00289544/step, 0.322424 hours remaining, 204.726562 MB of memory in use. ENERGY: 99120 708.6184 2015.3114 1950.8729 102.9524 -205834.5723 17656.2711 104.1806 0.0000 34295.6847 -149000.6808 299.5127 -183296.3655 -148908.9679 299.2728 -1.7920 31.8744 556315.6018 -3.6036 -3.7788 PRESSURE: 99160 -58.4475 -13.6343 369.957 -7.80268 201.363 28.3563 208.79 141.718 22.8011 GPRESSURE: 99160 15.7953 -35.7795 307.137 60.2462 187.224 131.972 180.587 125.508 58.5596 PRESSAVG: 99160 -27.976 -19.2237 158.391 5.29659 12.0731 -0.504414 53.1057 123.033 -110.758 GPRESSAVG: 99160 -23.9091 -7.99205 156.843 2.2516 11.4804 -11.191 60.9098 127.083 -114.005 TIMING: 99160 CPU: 300.285, 0.00292442/step Wall: 300.285, 0.00292442/step, 0.325618 hours remaining, 204.726562 MB of memory in use. ENERGY: 99160 707.2270 2028.8298 1985.0988 126.7701 -206046.1281 17743.0005 113.7588 0.0000 34369.9500 -148971.4931 300.1613 -183341.4431 -148876.5198 298.7942 55.2390 87.1929 556617.2181 -42.2203 -42.1446 PRESSURE: 99200 32.0839 7.92284 278.582 10.3021 249.016 -93.1774 123.365 16.7965 180.977 GPRESSURE: 99200 51.0643 -45.4537 265.923 48.2807 307.392 -30.2093 78.5077 -3.94202 192.072 PRESSAVG: 99200 -100.047 -39.3729 252.64 -49.0021 142.142 -48.8135 78.5975 70.62 31.1631 GPRESSAVG: 99200 -102.906 -42.7374 253.599 -39.463 141.005 -41.1781 72.9201 67.7366 35.2988 TIMING: 99200 CPU: 300.402, 0.00292653/step Wall: 300.402, 0.00292653/step, 0.325821 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99200 685.3824 2043.7313 1961.6493 111.1432 -206037.5444 17985.0768 116.2498 0.0000 34208.6251 -148925.6865 298.7524 -183134.3116 -148829.4149 299.3367 154.0256 183.5094 557537.2555 24.4194 24.4659 PRESSURE: 99240 -422.695 -20.7325 162.432 -8.51562 -318.071 -117.599 70.5918 -27.2888 -480.923 GPRESSURE: 99240 -336.246 -7.57969 97.5443 -62.0179 -263.83 -108.118 58.7482 -9.83794 -514.59 PRESSAVG: 99240 3.90525 -62.3873 231.714 -46.8595 -3.4071 -109.466 98.0386 -1.75979 63.6941 GPRESSAVG: 99240 5.24105 -64.2242 232.589 -50.9267 0.984099 -110.099 94.8333 -12.4618 57.2896 TIMING: 99240 CPU: 300.519, 0.00293037/step Wall: 300.519, 0.00293037/step, 0.326216 hours remaining, 204.726562 MB of memory in use. ENERGY: 99240 747.7437 2057.8947 1960.5956 106.8147 -205378.1465 17302.0162 124.8746 0.0000 34156.4773 -148921.7297 298.2970 -183078.2070 -148819.6602 299.1507 -407.2297 -371.5553 559336.2365 21.3974 21.1716 PRESSURE: 99280 -232.761 135.506 115.659 100.774 -231.259 -60.0634 149.928 -74.9974 -323.896 GPRESSURE: 99280 -198.913 134.731 39.5251 10.3836 -199.495 -73.0608 213.887 -143.764 -291.988 PRESSAVG: 99280 -6.50074 15.0087 81.3585 -4.29492 3.42129 -43.2737 61.9235 -10.2713 -72.5034 GPRESSAVG: 99280 -1.58203 23.1728 69.4283 -8.11575 -2.60752 -45.7674 69.5312 4.72096 -70.9484 TIMING: 99280 CPU: 300.637, 0.00294588/step Wall: 300.637, 0.00294588/step, 0.327909 hours remaining, 204.726562 MB of memory in use. ENERGY: 99280 729.7263 2088.3973 1965.4137 120.8383 -205698.3037 17614.5902 112.1560 0.0000 34100.8663 -148966.3156 297.8113 -183067.1819 -148870.8396 298.8509 -262.6387 -230.1321 558150.5939 -25.1943 -25.0460 PRESSURE: 99320 111.743 -125.476 -187.096 -186.462 -78.9098 -32.4073 18.5112 -101.6 14.1383 GPRESSURE: 99320 117.655 -117.538 -121.563 -128.666 -29.1326 -49.8421 -84.8322 -151.365 48.5564 PRESSAVG: 99320 0.148942 19.7844 -109.34 -17.6997 11.7285 0.717831 5.4358 -41.7864 -77.0555 GPRESSAVG: 99320 -1.25259 7.92668 -99.3049 -9.1062 13.366 -7.64818 -3.66124 -35.1754 -78.0914 TIMING: 99320 CPU: 300.754, 0.0029151/step Wall: 300.754, 0.0029151/step, 0.32445 hours remaining, 204.726562 MB of memory in use. ENERGY: 99320 712.0981 2054.9476 1960.7617 102.3614 -205943.7499 17906.4758 118.6570 0.0000 34100.1480 -148988.3003 297.8051 -183088.4483 -148888.5977 298.8269 15.6573 45.6929 557762.4881 -21.7260 -21.9927 PRESSURE: 99360 6.15375 105.656 -226.039 99.2856 100.606 -180.598 54.9837 -205.989 22.6273 GPRESSURE: 99360 53.109 76.9918 -288.378 156.789 97.48 -229.824 12.188 -221.989 79.0682 PRESSAVG: 99360 18.2416 65.1361 -195.13 16.8699 -43.7045 7.04571 64.0003 -50.5272 28.7628 GPRESSAVG: 99360 22.1185 67.3068 -194.824 17.1387 -50.4553 16.8199 72.6671 -59.1534 30.7622 TIMING: 99360 CPU: 300.871, 0.00294137/step Wall: 300.871, 0.00294137/step, 0.327342 hours remaining, 204.726562 MB of memory in use. ENERGY: 99360 752.8481 2092.2893 1973.6170 111.6680 -206186.6112 17947.1386 124.8214 0.0000 34147.4651 -149036.7636 298.2183 -183184.2287 -148940.7082 297.8555 43.1291 76.5524 556122.1754 1.1000 0.8085 PRESSURE: 99400 91.8635 -53.8865 -79.92 -16.1282 -293.105 -99.2985 180.115 12.699 -505.522 GPRESSURE: 99400 110.46 -56.7218 -155.592 -82.6995 -271.997 -135.317 172.122 28.9023 -442.024 PRESSAVG: 99400 178.707 -36.9124 -172.76 -17.6086 -72.6353 -123.548 93.7417 -76.0464 -80.2006 GPRESSAVG: 99400 179.77 -25.902 -181.115 -29.7473 -66.2049 -123.763 86.3042 -78.7771 -88.1315 TIMING: 99400 CPU: 300.988, 0.00292336/step Wall: 300.988, 0.00292336/step, 0.325305 hours remaining, 204.726562 MB of memory in use. ENERGY: 99400 727.3167 2056.0562 1977.7874 106.5881 -205779.0373 17494.7483 115.3259 0.0000 34230.0783 -149071.1365 298.9398 -183301.2148 -148983.7766 299.0057 -235.5878 -201.1869 556758.5586 8.6237 8.4779 PRESSURE: 99440 22.0901 8.12227 -167.545 26.4091 -10.4896 -116.586 -54.7285 36.8349 -57.296 GPRESSURE: 99440 18.6192 -13.7835 -254.49 90.3392 93.9538 -84.4641 52.397 -0.0331601 -68.4133 PRESSAVG: 99440 116.839 87.177 -250.23 123.798 -11.3715 -120.507 -54.9786 31.2703 -129.861 GPRESSAVG: 99440 110.91 74.747 -238.022 136.118 -7.96906 -118.026 -50.403 22.1462 -128.227 TIMING: 99440 CPU: 301.103, 0.00287903/step Wall: 301.103, 0.00287903/step, 0.32034 hours remaining, 204.726562 MB of memory in use. ENERGY: 99440 697.7754 2060.3953 1987.5214 108.5703 -206213.3009 17719.6744 100.4043 0.0000 34422.3172 -149116.6425 300.6187 -183538.9597 -149019.4434 299.2235 -15.2318 14.7199 555878.1649 -8.1313 -8.4287 PRESSURE: 99480 146.21 102.978 14.2532 135.228 -49.6279 19.8037 19.5028 167.375 -223.362 GPRESSURE: 99480 247.469 82.9552 18.2319 102.396 -27.1667 42.2538 -51.7916 178.877 -222.799 PRESSAVG: 99480 -10.3105 46.5586 -72.0891 75.889 0.164122 -54.7384 -23.3998 100.524 -49.0815 GPRESSAVG: 99480 -15.8928 51.8527 -70.1554 77.0519 0.86944 -62.3082 -29.3244 118.147 -43.0084 TIMING: 99480 CPU: 301.218, 0.00286328/step Wall: 301.218, 0.00286328/step, 0.318556 hours remaining, 204.726562 MB of memory in use. ENERGY: 99480 725.7569 2008.8202 1997.1455 113.2932 -206224.5185 17846.0221 108.9975 0.0000 34273.7795 -149150.7036 299.3214 -183424.4831 -149060.4664 299.4796 -42.2602 -0.8322 555945.2553 -19.7426 -19.3439 PRESSURE: 99520 409.227 66.8262 202.174 50.1205 -17.3148 103.53 187.466 122.921 -20.9184 GPRESSURE: 99520 406.641 50.5873 222.009 56.8466 23.3319 -18.3494 121.875 138.499 36.2173 PRESSAVG: 99520 289.867 19.3454 101.086 16.2864 -129.253 -6.03731 79.0623 72.4605 -27.4679 GPRESSAVG: 99520 293.561 26.239 84.1503 9.22379 -133.138 -8.54127 92.6654 70.7074 -26.4021 TIMING: 99520 CPU: 301.334, 0.00290124/step Wall: 301.334, 0.00290124/step, 0.322747 hours remaining, 204.726562 MB of memory in use. ENERGY: 99520 728.1636 2040.3433 1959.3948 111.7872 -206520.9919 18176.6513 110.2609 0.0000 34222.4825 -149171.9082 298.8735 -183394.3908 -149069.6351 299.5079 123.6646 155.3967 556100.6901 44.3820 44.6736 PRESSURE: 99560 79.8506 51.9756 -18.4739 26.2512 81.408 103.962 42.2813 212.345 -148.484 GPRESSURE: 99560 79.4729 10.2923 -22.361 62.7115 144.074 133.281 65.8264 131.084 -108.321 PRESSAVG: 99560 104.969 -13.7394 74.1967 -29.5612 35.6636 56.3853 96.1896 126.406 -155.59 GPRESSAVG: 99560 108.444 -17.377 75.1634 -32.0155 35.5908 59.3274 89.5196 124.995 -159.512 TIMING: 99560 CPU: 301.451, 0.00292486/step Wall: 301.451, 0.00292486/step, 0.325342 hours remaining, 204.726562 MB of memory in use. ENERGY: 99560 748.5049 2008.9052 1970.8700 116.2194 -206390.1918 18046.6836 99.2617 0.0000 34254.0972 -149145.6498 299.1496 -183399.7470 -149042.2464 299.0338 4.2583 38.4086 556471.5462 -4.9861 -5.1589 PRESSURE: 99600 -146.676 61.9512 -104.326 18.5319 244.769 -9.75887 16.7858 134.648 -232.272 GPRESSURE: 99600 -91.8338 86.1832 -32.2141 48.0303 255.289 28.2009 -44.5544 142.134 -196.328 PRESSAVG: 99600 -76.7035 134.12 8.13098 94.1274 173.451 -42.7083 105.939 75.6569 -107.238 GPRESSAVG: 99600 -78.7965 128.837 14.1805 98.3759 175.718 -34.7369 106.244 75.0633 -107.612 TIMING: 99600 CPU: 301.566, 0.00288127/step Wall: 301.566, 0.00288127/step, 0.320461 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 99600 720.0046 1996.7634 1980.9084 123.3234 -206056.8100 17816.9928 116.9724 0.0000 34198.2161 -149103.6289 298.6615 -183301.8449 -149012.2021 300.3319 -44.7265 -10.9576 556643.5068 -3.4968 -3.5634 PRESSURE: 99640 66.8956 101.095 -112.19 16.6668 -163.886 -69.9426 55.7936 -18.3017 -168.258 GPRESSURE: 99640 144.569 2.48496 -79.6833 23.7099 -157.654 -62.6996 -4.7346 -71.7024 -144.318 PRESSAVG: 99640 56.1863 66.5523 -124.249 7.62258 -12.1403 -7.17147 31.5455 110.376 -7.29997 GPRESSAVG: 99640 56.6013 57.3332 -118.71 10.0498 -16.4333 -16.6144 30.1674 110.093 -3.57648 TIMING: 99640 CPU: 301.682, 0.0029048/step Wall: 301.682, 0.0029048/step, 0.323046 hours remaining, 204.726562 MB of memory in use. ENERGY: 99640 724.5675 2030.8832 1974.4529 114.5957 -206178.5630 17723.0256 117.6966 0.0000 34402.6273 -149090.7141 300.4467 -183493.3414 -148987.3960 300.3144 -88.4160 -52.4677 556960.5595 12.2487 12.1972 PRESSURE: 99680 -218.814 -4.26368 77.848 -123.157 -380.442 61.2905 65.6031 40.6618 224.889 GPRESSURE: 99680 -173.539 23.5948 83.2983 -102.646 -372.094 35.8195 101.514 11.0703 263.8 PRESSAVG: 99680 -38.855 18.533 -49.3376 -90.2337 -186.749 -9.84325 37.2024 -6.96179 33.5934 GPRESSAVG: 99680 -36.4442 21.8641 -59.9592 -86.4285 -192.965 -8.30252 36.5156 -9.12501 36.8789 TIMING: 99680 CPU: 301.799, 0.00290881/step Wall: 301.799, 0.00290881/step, 0.32346 hours remaining, 204.726562 MB of memory in use. ENERGY: 99680 718.8433 2056.5568 1986.4497 107.8578 -205915.4635 17561.5249 114.3086 0.0000 34288.5926 -149081.3298 299.4508 -183369.9224 -148986.0974 298.6177 -124.7893 -93.9442 556618.0086 -64.0036 -64.1768 PRESSURE: 99720 189.485 61.3712 -39.449 4.47587 -122.596 180.764 -177.92 107.346 253.994 GPRESSURE: 99720 223.805 70.3997 -44.3018 -40.1894 -129.49 116.781 -124.786 218.603 333.068 PRESSAVG: 99720 -48.3911 22.3075 92.8431 -71.3973 -202.852 -21.253 5.1581 -61.346 184.994 GPRESSAVG: 99720 -55.4246 28.7475 98.7917 -80.2 -188.325 -25.8493 -0.353384 -58.4073 177.16 TIMING: 99720 CPU: 301.914, 0.00288937/step Wall: 301.914, 0.00288937/step, 0.321266 hours remaining, 204.726562 MB of memory in use. ENERGY: 99720 748.0780 2056.7461 1985.5741 116.1110 -205956.8992 17766.8226 113.2367 0.0000 34074.5579 -149095.7728 297.5816 -183170.3307 -149010.1914 299.1298 106.9612 142.4612 556280.5439 -22.0828 -22.1965 PRESSURE: 99760 -56.0992 -149.152 255.656 -172.113 -214.456 115.372 55.7376 -25.5623 80.196 GPRESSURE: 99760 16.5082 -73.2749 211.969 -159.66 -208.176 169.383 85.0069 -24.4767 106.431 PRESSAVG: 99760 20.3389 -74.9374 225.31 -113.025 -252.887 164.584 57.5217 58.015 210.671 GPRESSAVG: 99760 23.1029 -75.0021 220.691 -114.022 -253.721 175.342 64.2091 46.759 207.471 TIMING: 99760 CPU: 302.031, 0.00290964/step Wall: 302.031, 0.00290964/step, 0.323487 hours remaining, 204.726562 MB of memory in use. ENERGY: 99760 741.2791 2040.2394 1987.2066 131.0265 -205773.0534 17592.2396 112.1720 0.0000 34089.8415 -149079.0487 297.7151 -183168.8902 -148981.8234 299.2367 -63.4530 -28.4122 557163.3713 -7.2925 -7.7158 PRESSURE: 99800 28.5108 -21.6056 181.394 20.7071 -138.809 109.216 -51.7637 -90.9445 14.0996 GPRESSURE: 99800 20.2728 -114.411 164.267 77.086 -87.7563 126.531 49.3669 -63.681 79.7843 PRESSAVG: 99800 67.4987 -37.681 144.741 -28.5193 -71.429 117.091 -88.2528 -58.744 -17.4791 GPRESSAVG: 99800 68.39 -37.7522 152.807 -27.282 -79.9046 112.657 -89.1596 -60.5699 -11.2677 TIMING: 99800 CPU: 302.148, 0.0029234/step Wall: 302.148, 0.0029234/step, 0.324984 hours remaining, 204.726562 MB of memory in use. ENERGY: 99800 720.1617 2036.7686 1961.7442 122.6190 -205741.5551 17617.3227 107.7697 0.0000 34114.4586 -149060.7108 297.9301 -183175.1693 -148966.9737 298.4711 -32.0662 4.1003 556846.5251 -7.1365 -7.5941 PRESSURE: 99840 47.4912 -122.455 147.631 -35.9743 -42.7411 338.165 -1.47642 127.342 -89.77 GPRESSURE: 99840 111.986 -126.536 178.279 15.6219 -49.6994 315.067 -31.059 161.343 -54.5656 PRESSAVG: 99840 -9.13354 -93.8993 75.9833 -26.12 118.311 177.623 -116.556 -27.943 -37.7658 GPRESSAVG: 99840 -11.344 -92.6683 75.297 -25.1972 120.987 167.03 -119.179 -13.027 -38.5486 TIMING: 99840 CPU: 302.264, 0.00291763/step Wall: 302.264, 0.00291763/step, 0.324311 hours remaining, 204.726562 MB of memory in use. ENERGY: 99840 726.6976 2048.9316 1986.6772 107.9799 -206049.8604 17731.9127 114.1995 0.0000 34294.8909 -149038.5711 299.5058 -183333.4620 -148941.8853 299.6112 -28.3400 2.5738 556774.9421 23.8040 23.6982 PRESSURE: 99880 82.5609 -218.526 77.9294 -176.159 185.83 -7.61995 1.42468 -61.5922 -114.863 GPRESSURE: 99880 104.853 -262.276 162.516 -136.491 233.781 -52.73 -23.1807 -134.414 -94.2285 PRESSAVG: 99880 52.3901 -84.8588 145.268 -17.3607 19.5202 193.159 29.7133 38.8957 -66.1665 GPRESSAVG: 99880 56.7693 -84.4047 147.272 -18.2526 19.5442 198.726 26.3562 30.621 -72.3602 TIMING: 99880 CPU: 302.38, 0.00290554/step Wall: 302.38, 0.00290554/step, 0.322935 hours remaining, 204.726562 MB of memory in use. ENERGY: 99880 706.1639 2052.5656 1975.3600 129.2792 -206051.8437 17848.7446 108.7453 0.0000 34258.9197 -148972.0654 299.1917 -183230.9852 -148881.4277 299.0485 51.1760 81.4685 557075.7752 1.9146 1.3178 PRESSURE: 99920 43.9106 153.878 -158.486 133.961 101.552 102.563 -182.794 153.741 -52.182 GPRESSURE: 99920 27.1536 164.494 -165.761 113.733 126.362 80.6661 -238.959 221.34 34.7387 PRESSAVG: 99920 108.794 -53.6615 -57.4331 -37.976 44.5682 94.4933 -100.438 106.124 -74.5855 GPRESSAVG: 99920 104.058 -55.4473 -50.4364 -33.7583 45.0092 102.082 -106.64 105.372 -71.2688 TIMING: 99920 CPU: 302.497, 0.00291126/step Wall: 302.497, 0.00291126/step, 0.323538 hours remaining, 204.726562 MB of memory in use. ENERGY: 99920 725.3008 2067.3406 1976.3582 111.4263 -206411.5350 17879.2367 106.7146 0.0000 34608.4587 -148936.6991 302.2443 -183545.1578 -148841.2316 299.5908 31.0936 62.7516 556300.5831 26.2591 25.9329 PRESSURE: 99960 -202.002 137.491 -17.4065 88.6079 61.1602 -80.8509 -12.9367 12.9823 -128.643 GPRESSURE: 99960 -131.423 185.829 41.3819 74.5771 68.8128 -76.6756 -78.0348 -2.72835 -97.8733 PRESSAVG: 99960 -37.5595 93.544 -35.4188 62.6922 227.077 -38.8469 -48.1507 45.5117 -139.9 GPRESSAVG: 99960 -38.4117 93.7363 -46.3992 58.7067 223.748 -38.1823 -36.3333 42.3827 -135.858 TIMING: 99960 CPU: 302.614, 0.00293267/step Wall: 302.614, 0.00293267/step, 0.325885 hours remaining, 204.726562 MB of memory in use. ENERGY: 99960 736.5599 2055.4972 1967.1499 111.6554 -206295.3496 17911.5123 117.2471 0.0000 34373.3718 -149022.3561 300.1912 -183395.7279 -148924.3961 300.2596 -89.8283 -53.4944 557407.6084 16.5391 16.4929 WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 100000 14.5822 18.1148 -185.164 -37.8089 -216.239 19.9815 -128.917 3.23192 -332.475 GPRESSURE: 100000 100.468 -38.5698 -119.971 -17.0268 -149.063 34.6974 -134.104 -49.5801 -377.308 PRESSAVG: 100000 -3.08768 81.4721 -88.4924 26.1461 -87.31 -60.8265 -60.8302 -16.0652 25.8017 GPRESSAVG: 100000 -1.83828 90.2201 -87.0811 26.1261 -81.7386 -72.8362 -73.2713 -9.28779 18.9177 TIMING: 100000 CPU: 302.869, 0.00636244/step Wall: 302.869, 0.00636244/step, 0.706938 hours remaining, 204.726562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 755.8432 2069.8084 2016.4766 116.8530 -206042.2319 17930.9917 111.4330 0.0000 33987.7440 -149053.0820 296.8234 -183040.8260 -148957.8911 298.8065 -178.0441 -141.9673 557629.0273 -21.5320 -21.5531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 PRESSURE: 100040 -218.133 105.948 -12.9367 53.3706 4.84523 -67.1506 0.0978124 -124.79 -199.34 GPRESSURE: 100040 -202.181 75.2101 49.0094 35.1451 86.7018 -83.44 -20.8304 -84.2718 -193.87 PRESSAVG: 100040 -76.9483 117.336 -25.8236 65.2325 22.8014 1.67296 12.9741 -38.8047 -142.867 GPRESSAVG: 100040 -77.6116 113.077 -28.4076 74.554 19.2107 10.6233 22.8495 -44.1828 -139.046 TIMING: 100040 CPU: 303.044, 0.00437412/step Wall: 303.044, 0.00437412/step, 0.485965 hours remaining, 204.726562 MB of memory in use. ENERGY: 100040 732.0366 2107.2025 1982.7016 115.6553 -206262.5770 17864.3298 98.1104 0.0000 34329.0745 -149033.4662 299.8043 -183362.5408 -148926.0541 298.4510 -137.5423 -103.1163 557035.9148 -65.6714 -65.8155 PRESSURE: 100080 72.5289 84.3577 -141.312 53.8088 211.197 27.7857 -177.329 -32.8236 -9.68384 GPRESSURE: 100080 124.743 12.4141 -92.0808 58.1467 225.076 25.2509 -213.086 -111.156 22.1755 PRESSAVG: 100080 38.4392 85.0062 -47.8245 35.0219 90.8547 5.3541 -59.3027 -59.4783 -76.7517 GPRESSAVG: 100080 39.42 82.9775 -46.557 27.7322 86.056 -0.632913 -60.8999 -54.6369 -72.9454 TIMING: 100080 CPU: 303.16, 0.00291719/step Wall: 303.16, 0.0029172/step, 0.324068 hours remaining, 204.726562 MB of memory in use. ENERGY: 100080 746.7756 2036.8350 1980.8781 112.8561 -206134.6989 17992.7202 106.3612 0.0000 34240.3911 -148917.8816 299.0299 -183158.2726 -148814.1902 299.6289 91.3475 123.9980 556879.4283 17.5141 17.5102 PRESSURE: 100120 -135.537 -131.485 101.836 -82.9145 -16.667 -87.2163 61.9055 -108.471 57.1704 GPRESSURE: 100120 -99.2786 -87.4451 29.9231 19.0969 29.6084 -53.4896 117.366 -105.885 69.2002 PRESSAVG: 100120 -16.4361 -2.04526 84.0366 7.90699 13.2398 -9.0985 64.939 -37.0431 70.15 GPRESSAVG: 100120 -15.3778 0.568858 77.1833 2.19976 14.2419 -4.13016 68.1446 -43.1424 68.5097 TIMING: 100120 CPU: 303.278, 0.00293473/step Wall: 303.278, 0.00293473/step, 0.325983 hours remaining, 204.726562 MB of memory in use. ENERGY: 100120 763.8837 2099.8294 1991.2379 100.8630 -206189.6363 17941.7979 107.4696 0.0000 34288.6397 -148895.9152 299.4512 -183184.5549 -148800.2178 300.4018 -31.6778 -0.1567 556886.0808 22.3179 22.4580 PRESSURE: 100160 -243.273 -198.092 143.251 -122.674 122.311 -42.6352 16.9864 -106.041 -51.5136 GPRESSURE: 100160 -159.88 -95.19 167.278 -60.6107 113.682 -97.1822 -6.16212 -111.417 -14.8853 PRESSAVG: 100160 -58.8262 -29.4281 180.717 36.0107 52.3641 -25.9761 81.0076 -68.3755 -17.2717 GPRESSAVG: 100160 -52.7432 -36.0905 182.053 50.3935 52.8278 -34.2045 85.5096 -58.6789 -22.4012 TIMING: 100160 CPU: 303.393, 0.00288151/step Wall: 303.393, 0.00288151/step, 0.32004 hours remaining, 204.726562 MB of memory in use. ENERGY: 100160 711.9155 2076.3948 1973.2437 104.9524 -205880.0114 17741.4859 110.1733 0.0000 34260.1362 -148901.7097 299.2023 -183161.8459 -148805.9828 299.9902 -57.4917 -20.3612 557688.8907 -7.9113 -7.4389 PRESSURE: 100200 88.4195 -236.968 12.8112 -172.899 76.8201 64.3697 -172.51 22.7538 71.2552 GPRESSURE: 100200 178.104 -258.112 89.6396 -124.979 101.652 11.4842 -175.858 24.3187 74.4998 PRESSAVG: 100200 -41.4542 -140.98 169.543 -72.9995 64.3514 22.5699 11.9272 -30.0526 -40.6791 GPRESSAVG: 100200 -39.5222 -143.665 168.239 -86.3127 62.0803 34.1469 7.64491 -34.2246 -39.753 TIMING: 100200 CPU: 303.508, 0.00287085/step Wall: 303.508, 0.00287085/step, 0.318824 hours remaining, 204.726562 MB of memory in use. ENERGY: 100200 742.8095 2089.3093 1973.5882 119.9949 -206054.1066 18027.6814 112.2069 0.0000 34228.9206 -148759.5958 298.9297 -182988.5164 -148662.6316 299.3111 78.8316 118.0854 557703.1640 -5.9273 -5.7316 PRESSURE: 100240 -144.398 34.6362 207.941 18.8594 -327.309 4.3212 29.4089 56.7813 -170.818 GPRESSURE: 100240 -100.522 39.0878 238.015 35.6488 -258.99 60.6805 6.91268 49.2191 -187.016 PRESSAVG: 100240 62.26 -92.2236 86.482 -70.8924 -44.2266 -18.1101 -85.615 -7.95795 29.5322 GPRESSAVG: 100240 55.0422 -88.9047 80.732 -67.0428 -40.1556 -20.295 -83.0019 -5.07094 32.9561 TIMING: 100240 CPU: 303.623, 0.00287793/step Wall: 303.623, 0.00287793/step, 0.319579 hours remaining, 204.726562 MB of memory in use. ENERGY: 100240 760.3602 2130.7965 1999.4370 117.8515 -205915.2082 17772.2207 114.5706 0.0000 34173.1039 -148846.8676 298.4422 -183019.9716 -148753.9735 299.6653 -214.1752 -182.1759 559606.5843 15.8552 15.9476 PRESSURE: 100280 -209.423 -90.5132 166.109 -61.6216 308.557 -39.3165 66.4496 -0.255589 96.929 GPRESSURE: 100280 -133.106 -101.772 78.6402 -44.6607 296.442 -40.5081 61.0822 78.2813 135.324 PRESSAVG: 100280 -25.3383 22.01 59.9739 27.3442 63.9665 -2.07505 -95.9998 48.2043 -77.3687 GPRESSAVG: 100280 -28.5998 24.7306 76.0417 24.0676 63.6707 -13.117 -112.103 59.0411 -73.9365 TIMING: 100280 CPU: 303.739, 0.0028902/step Wall: 303.739, 0.0028902/step, 0.320909 hours remaining, 204.726562 MB of memory in use. ENERGY: 100280 723.8950 2004.2814 2008.6124 125.8169 -206258.7286 18037.7338 108.9288 0.0000 34329.2901 -148920.1703 299.8062 -183249.4604 -148827.7742 298.7385 65.3542 99.5532 558105.5510 -12.9135 -12.9552 LDB: ============= START OF LOAD BALANCING ============== 307.147 LDB: ============== END OF LOAD BALANCING =============== 307.148 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 307.149 PRESSURE: 100320 -102.097 168.393 -144.095 138.084 184.652 -25.3924 -106.06 -111.578 37.9921 GPRESSURE: 100320 -31.4887 170.431 -105.904 129.989 160.786 -131.441 -76.5618 -99.7349 82.4522 PRESSAVG: 100320 -42.7382 -15.6207 9.42344 -9.37416 83.6999 10.9271 -17.2293 -11.7375 37.1916 GPRESSAVG: 100320 -42.1477 -21.3442 6.00868 -3.95007 82.064 10.2862 0.015876 -18.5696 38.711 TIMING: 100320 CPU: 303.856, 0.00293658/step Wall: 303.856, 0.00293658/step, 0.326026 hours remaining, 205.753906 MB of memory in use. ENERGY: 100320 721.6865 1999.6765 2010.6483 122.3992 -206356.4037 18021.3696 107.7644 0.0000 34357.0609 -149015.7983 300.0488 -183372.8592 -148928.7676 299.5968 40.1824 70.5831 558467.2062 26.0511 26.2091 PRESSURE: 100360 -238.496 -66.8478 -205.223 -126.808 149.801 -50.07 -34.5548 -82.6288 -42.5247 GPRESSURE: 100360 -287.177 -41.9971 -201.726 -123.944 262.205 -46.224 -72.9579 -58.2296 -7.65777 PRESSAVG: 100360 3.33773 74.3843 -205.3 21.005 33.682 -8.88867 -92.3322 -82.115 -4.38863 GPRESSAVG: 100360 2.90418 76.093 -204.205 23.2125 40.23 -3.63102 -102.163 -85.5832 -9.96796 TIMING: 100360 CPU: 303.971, 0.00288426/step Wall: 303.971, 0.00288426/step, 0.320185 hours remaining, 205.753906 MB of memory in use. ENERGY: 100360 754.5538 2010.8126 2001.1804 131.4649 -206730.9809 18175.4726 108.4079 0.0000 34450.4056 -149098.6831 300.8640 -183549.0886 -149002.8013 300.5064 -43.7398 -10.8767 558313.9493 10.8770 11.0554 LDB: ============= START OF LOAD BALANCING ============== 307.438 LDB: Largest compute 4820 load 0.028869 is 24.6% of average load 0.117383 LDB: Average compute 0.001713 is 1.5% of average load 0.117383 LDB: TIME 307.441 LOAD: AVG 0.117383 MAX 0.160999 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.754 MB LDB: TIME 307.441 LOAD: AVG 0.117383 MAX 0.160999 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.816 MB LDB: TIME 307.441 LOAD: AVG 0.117383 MAX 0.160999 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 307.443 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 307.447 PRESSURE: 100400 -60.4309 19.9948 -290.91 -15.9301 -90.9147 -51.4925 -34.2031 -37.9691 -249.197 GPRESSURE: 100400 -49.0895 25.1424 -261.455 -69.6941 -99.8456 -10.8138 -111.448 31.3426 -163.903 PRESSAVG: 100400 -27.8998 28.4524 -241.74 -17.5231 16.7672 -40.8556 -19.4614 -39.0902 -48.3685 GPRESSAVG: 100400 -19.5544 29.4823 -249.087 -19.4926 12.3732 -40.2415 -19.0547 -47.314 -51.1115 TIMING: 100400 CPU: 304.096, 0.00311236/step Wall: 304.096, 0.00311236/step, 0.345472 hours remaining, 206.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100400 733.1869 2136.8230 1965.0991 103.4405 -206026.7812 17767.3528 110.6409 0.0000 34050.9058 -149159.3323 297.3750 -183210.2380 -149058.3837 299.1607 -133.5143 -104.2794 558490.2007 -19.8337 -19.4309 PRESSURE: 100440 -252.948 65.9534 -261.778 1.91866 -207.701 -4.68456 3.26752 -67.8145 -233.722 GPRESSURE: 100440 -213.77 94.2885 -204.105 -63.0729 -206.518 67.8857 -44.7675 -72.8018 -172.98 PRESSAVG: 100440 -36.7066 34.6296 -290.82 -12.7387 -21.764 -19.2534 -23.4412 -40.5795 76.0067 GPRESSAVG: 100440 -40.7816 38.1986 -284.186 -14.1028 -22.2626 -22.2955 -23.2077 -27.0461 78.3507 TIMING: 100440 CPU: 304.211, 0.00288772/step Wall: 304.211, 0.00288771/step, 0.320504 hours remaining, 206.207031 MB of memory in use. ENERGY: 100440 733.9218 2074.9841 1973.6557 110.4674 -206409.3301 17723.2851 116.0355 0.0000 34460.1642 -149216.8163 300.9492 -183676.9805 -149113.2721 299.3166 -231.4570 -197.7562 557449.9157 5.8453 5.1022 PRESSURE: 100480 -82.8711 247.617 -306.434 232.772 130.218 172.177 -70.7459 126.945 62.8617 GPRESSURE: 100480 -56.8127 115.288 -214.011 251.917 118.492 230.128 -84.3739 50.2593 146.099 PRESSAVG: 100480 -9.9953 75.7655 -258.819 29.9392 -54.9799 124.966 -0.312888 65.4676 31.4795 GPRESSAVG: 100480 -6.91097 68.064 -269.241 35.6073 -56.4118 135.069 -1.23272 53.973 30.857 TIMING: 100480 CPU: 304.326, 0.00287438/step Wall: 304.326, 0.00287439/step, 0.318993 hours remaining, 206.207031 MB of memory in use. ENERGY: 100480 717.4045 2084.7078 1952.8959 105.0219 -206688.8249 18050.2842 111.6367 0.0000 34332.6277 -149334.2461 299.8354 -183666.8738 -149238.8455 299.5010 36.7361 69.2597 556727.7203 -11.1653 -10.8219 PRESSURE: 100520 -92.3547 -61.4059 -15.7958 -57.2496 -357.81 273.581 86.5834 196.057 -139.298 GPRESSURE: 100520 -69.471 65.3006 3.88169 -145.862 -279.151 209.891 95.5792 262.128 -132.597 PRESSAVG: 100520 76.2273 69.1409 -182.584 68.8534 -52.6422 218.264 -9.70037 161.48 104.88 GPRESSAVG: 100520 69.4177 71.2906 -176.591 59.5254 -46.3755 214.545 -0.792653 157.884 104.579 TIMING: 100520 CPU: 304.443, 0.00291349/step Wall: 304.443, 0.0029135/step, 0.323301 hours remaining, 206.207031 MB of memory in use. ENERGY: 100520 757.3056 2056.2815 1977.3535 121.7472 -205970.4463 17523.5254 119.2352 0.0000 34084.4619 -149330.5360 297.6681 -183414.9980 -149231.3556 298.1503 -196.4874 -160.4064 558005.7201 42.8217 42.5403 PRESSURE: 100560 -182.74 42.7349 -105.549 78.9152 -338.978 -24.0421 -118.345 -117.67 144.641 GPRESSURE: 100560 -117.329 -1.91947 -14.0455 61.6917 -305.256 -15.7588 -74.636 -77.3451 154.957 PRESSAVG: 100560 -98.1773 29.2819 -95.4376 52.3493 -152.343 141.865 -68.9701 53.9524 140.293 GPRESSAVG: 100560 -96.1214 33.9021 -92.0039 49.76 -157.877 128.499 -72.5871 61.1241 145.401 TIMING: 100560 CPU: 304.558, 0.00288864/step Wall: 304.558, 0.00288863/step, 0.32051 hours remaining, 206.207031 MB of memory in use. ENERGY: 100560 745.9462 2076.7998 1962.1824 127.0202 -205804.0499 17588.1634 110.5376 0.0000 33894.0466 -149299.3536 296.0051 -183193.4002 -149211.2069 298.1833 -125.6922 -89.2095 557490.0544 -36.7425 -36.1989 PRESSURE: 100600 82.0343 -70.96 14.1827 -22.9315 16.9097 33.0095 -93.1742 32.8874 -48.5853 GPRESSURE: 100600 196.798 -77.503 16.8027 -41.1814 -12.6794 -0.893409 -13.3905 34.2372 -49.0826 PRESSAVG: 100600 102.84 -25.4346 63.2686 14.7122 -115.737 -13.4076 -9.98861 -70.7157 137.222 GPRESSAVG: 100600 106.747 -26.7862 50.1046 11.8979 -113.892 -4.455 -1.44122 -72.943 130.281 TIMING: 100600 CPU: 304.674, 0.00288871/step Wall: 304.674, 0.00288871/step, 0.320487 hours remaining, 206.207031 MB of memory in use. ENERGY: 100600 754.6049 2101.9225 1969.5970 114.2551 -206427.0805 17933.9258 107.3206 0.0000 34155.0531 -149290.4014 298.2846 -183445.4545 -149194.5338 298.1615 16.7862 45.0120 555708.6321 41.4417 41.0454 PRESSURE: 100640 -61.3564 41.4735 66.7931 106.688 117.744 46.5612 -26.4706 42.3884 -179.738 GPRESSURE: 100640 -15.7209 48.6508 77.0113 82.1111 118.605 48.5388 -63.6919 0.892714 -130.898 PRESSAVG: 100640 97.9853 39.1214 160.753 99.7549 -118.029 49.6711 54.4316 55.2637 -12.859 GPRESSAVG: 100640 94.2744 31.1249 174.349 104.491 -118.286 58.45 39.7711 60.2005 -7.61556 TIMING: 100640 CPU: 304.789, 0.00288698/step Wall: 304.789, 0.00288698/step, 0.320262 hours remaining, 206.207031 MB of memory in use. ENERGY: 100640 736.3386 2051.7967 1968.2404 120.1899 -206114.9869 17704.0903 108.1773 0.0000 34214.8059 -149211.3479 298.8064 -183426.1538 -149117.9057 299.3479 -41.1166 -9.3379 556048.5626 -10.9675 -10.5423 PRESSURE: 100680 120.82 89.9247 -12.1088 141.034 17.1245 -76.727 -66.2781 -82.3721 -31.9957 GPRESSURE: 100680 186.708 89.2888 -5.7409 144.042 28.1823 -96.3826 -64.4193 -68.4854 -13.8925 PRESSAVG: 100680 131.33 -0.360278 108.885 66.0763 -9.43792 -13.8289 41.998 -25.2153 -45.2015 GPRESSAVG: 100680 134.275 12.2722 106.509 76.2304 -10.539 -18.3035 43.3668 -27.3537 -47.1064 TIMING: 100680 CPU: 304.905, 0.00288343/step Wall: 304.905, 0.00288343/step, 0.319836 hours remaining, 206.207031 MB of memory in use. ENERGY: 100680 755.1257 2122.5809 1954.4858 115.6665 -206442.3919 17912.3399 108.1806 0.0000 34223.2113 -149250.8011 298.8798 -183474.0124 -149162.3786 298.5425 35.3162 66.9994 555391.6450 25.5635 25.5432 PRESSURE: 100720 -142.656 46.2321 51.7763 84.4871 13.143 -5.31297 119.682 -70.2219 -101.958 GPRESSURE: 100720 -74.4073 5.55067 -85.0817 108.796 48.9742 -52.8611 166.453 24.7926 -117.976 PRESSAVG: 100720 -13.1018 28.8616 58.4802 68.4047 -39.2563 3.34384 67.9339 -26.7905 117.972 GPRESSAVG: 100720 -12.0562 28.0751 58.9686 70.1323 -39.2586 5.84512 72.5337 -24.2515 118.238 TIMING: 100720 CPU: 305.02, 0.00287167/step Wall: 305.02, 0.00287167/step, 0.3185 hours remaining, 206.207031 MB of memory in use. ENERGY: 100720 733.2826 2062.0407 1984.7723 113.2264 -206115.2287 17644.6891 115.4056 0.0000 34264.4437 -149197.3684 299.2399 -183461.8121 -149098.6062 298.7623 -77.1571 -47.8031 555500.1465 21.8714 22.3078 PRESSURE: 100760 45.5124 -70.3365 -103.942 -47.2564 -77.2593 34.2482 -41.7809 -26.011 90.188 GPRESSURE: 100760 72.8769 -30.6313 -118.821 -6.76651 -53.2094 39.2293 -8.07768 -8.06243 138.399 PRESSAVG: 100760 -37.4087 -25.3304 -192.59 9.67254 142.161 -7.25531 -122.352 -72.9633 17.4775 GPRESSAVG: 100760 -45.0805 -32.7059 -187.026 -0.00247875 146.912 -18.266 -130.937 -73.0135 20.475 TIMING: 100760 CPU: 305.136, 0.00290227/step Wall: 305.136, 0.00290227/step, 0.321862 hours remaining, 206.207031 MB of memory in use. ENERGY: 100760 742.4718 2060.0203 1965.1807 107.3876 -206490.2868 18010.8161 112.0709 0.0000 34244.9365 -149247.4029 299.0695 -183492.3394 -149150.7986 299.1129 19.4803 52.6889 555014.3762 40.7431 40.7687 PRESSURE: 100800 250.954 -159.333 102.202 -93.3511 43.6357 180.195 143.364 73.6493 105.489 GPRESSURE: 100800 307.486 -164.191 80.134 -105.299 80.0043 203.471 153.81 43.7811 113.041 PRESSAVG: 100800 -38.2947 -87.1481 -34.947 -53.0893 -80.2773 81.3901 19.5685 -4.87964 0.268346 GPRESSAVG: 100800 -32.7008 -95.1569 -37.9756 -43.1587 -83.5244 84.4426 22.637 -8.07822 -1.28942 TIMING: 100800 CPU: 305.252, 0.00291621/step Wall: 305.252, 0.00291621/step, 0.323375 hours remaining, 206.207031 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: 100800 743.0278 2097.0425 1968.9329 121.5525 -206381.6764 17796.2720 110.3971 0.0000 34323.3438 -149221.1077 299.7543 -183544.4516 -149126.3043 299.6125 133.3596 166.8436 554442.6939 -39.4345 -39.1716 PRESSURE: 100840 122.051 -288.351 -59.6334 -210.775 153.651 443.399 -79.2401 189.689 135.474 GPRESSURE: 100840 183.971 -271.112 -29.5341 -203.134 171.242 365.499 2.79269 230.38 171.316 PRESSAVG: 100840 113.931 -218.995 -62.8791 -136.807 93.2339 193.789 -48.5906 19.4362 -136.303 GPRESSAVG: 100840 111.391 -204.811 -66.8022 -150.257 94.485 197.753 -41.314 21.5839 -135.989 TIMING: 100840 CPU: 305.367, 0.0028721/step Wall: 305.367, 0.00287211/step, 0.318453 hours remaining, 206.207031 MB of memory in use. ENERGY: 100840 685.4490 2075.0112 1974.4988 117.3445 -206234.7330 17670.3984 120.6174 0.0000 34420.7457 -149170.6679 300.6049 -183591.4136 -149068.0516 300.2551 137.0591 175.5098 555036.0400 23.6204 23.2957 PRESSURE: 100880 -118.693 -38.2061 212.873 -46.8367 0.646803 341.55 139.099 124.897 -153.972 GPRESSURE: 100880 -70.7253 -75.8419 232.069 -74.2637 5.9002 302.126 149.134 165.381 -104.922 PRESSAVG: 100880 30.6814 -141.675 148.216 -113.852 13.7316 279.245 93.5937 19.7732 -50.356 GPRESSAVG: 100880 27.5823 -143.006 154.413 -102.02 12.3577 275.936 91.6283 13.544 -44.877 TIMING: 100880 CPU: 305.483, 0.00289525/step Wall: 305.483, 0.00289525/step, 0.320986 hours remaining, 206.207031 MB of memory in use. ENERGY: 100880 697.7965 2086.7351 1984.4347 128.7938 -206061.7074 17745.3912 126.5789 0.0000 34130.8230 -149161.1542 298.0730 -183291.9772 -149063.2096 299.4185 -90.6730 -56.5824 555736.0581 -1.9810 -1.6457 PRESSURE: 100920 83.4545 64.1631 282.528 33.9579 -262.51 39.0646 236.393 42.2099 164.612 GPRESSURE: 100920 97.9773 -73.59 182.363 35.7512 -188.429 5.15703 231.217 27.8863 171.58 PRESSAVG: 100920 35.5916 -3.09426 147.205 -17.8379 -147.741 230.447 79.4821 118.663 -16.384 GPRESSAVG: 100920 35.3457 -6.11197 143.685 -21.1429 -142.221 237.589 69.8587 120.185 -22.8395 TIMING: 100920 CPU: 305.601, 0.0029401/step Wall: 305.601, 0.0029401/step, 0.325926 hours remaining, 206.207031 MB of memory in use. ENERGY: 100920 742.2332 2082.4229 1987.2497 99.0681 -206437.1367 17879.4519 119.7038 0.0000 34319.4363 -149207.5707 299.7202 -183527.0070 -149109.5065 298.7158 -4.8143 27.0427 555596.5929 -42.8446 -43.2383 PRESSURE: 100960 76.8885 -75.8235 87.1016 -173.418 273.961 31.5588 78.804 205.473 152.957 GPRESSURE: 100960 224.814 -111.394 57.1407 -96.9712 281.253 -15.0732 36.4633 275.928 108.499 PRESSAVG: 100960 63.9651 -0.613858 128.537 -68.9682 -75.6466 28.0743 99.5733 136.595 -6.57105 GPRESSAVG: 100960 70.9578 2.20296 124.154 -72.6172 -78.5813 23.9083 115.937 144.054 -10.134 TIMING: 100960 CPU: 305.717, 0.00291262/step Wall: 305.717, 0.00291262/step, 0.322848 hours remaining, 206.207031 MB of memory in use. ENERGY: 100960 713.5026 2074.8524 1987.6414 104.3353 -206603.9529 18015.5935 115.4064 0.0000 34416.8019 -149175.8193 300.5705 -183592.6213 -149076.7323 299.0355 167.9353 204.8554 555535.3764 -6.0842 -5.9192 PRESSURE: 101000 -143.984 104.16 12.8366 -3.38977 -357.534 -63.6566 40.9766 122.464 -71.8468 GPRESSURE: 101000 -159.411 139.503 7.10601 31.1287 -259.935 -58.6209 98.2307 148.173 -63.4267 PRESSAVG: 101000 21.9743 24.8981 -2.0679 -82.8879 -111.663 -81.8012 10.7965 94.2396 69.9533 GPRESSAVG: 101000 21.8604 19.7137 -0.510588 -76.6328 -106.317 -83.8806 10.118 86.9966 64.1341 TIMING: 101000 CPU: 305.835, 0.00295116/step Wall: 305.835, 0.00295116/step, 0.327087 hours remaining, 206.207031 MB of memory in use. ENERGY: 101000 745.7629 2065.8731 1982.6694 139.6414 -206056.8522 17675.7401 115.0064 0.0000 34142.9414 -149189.2176 298.1788 -183332.1590 -149094.6624 298.9796 -191.1216 -160.9242 556472.3070 -6.5784 -6.7742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101040 -167.212 206.184 247.367 99.1533 -281.014 1.02582 243.317 179.505 111.165 GPRESSURE: 101040 -78.4971 207.548 251.062 23.4762 -280.578 -45.5275 181.148 195.148 120.388 PRESSAVG: 101040 44.3438 26.7219 70.5994 -86.4184 -239.425 -11.8875 87.875 172.682 193.406 GPRESSAVG: 101040 40.4299 25.7289 80.6685 -89.6322 -246.403 -11.2695 74.9588 168.161 203.356 TIMING: 101040 CPU: 306.017, 0.00453992/step Wall: 306.017, 0.00453992/step, 0.503124 hours remaining, 206.207031 MB of memory in use. ENERGY: 101040 706.4742 2103.7068 2003.4172 123.5181 -205956.9746 17429.9315 118.2761 0.0000 34331.3604 -149140.2904 299.8243 -183471.6508 -149034.3565 299.0584 -112.3536 -79.5624 555696.4009 -0.5583 -0.8725 PRESSURE: 101080 98.2585 114.894 -14.1436 95.0795 173.692 32.0229 -82.2574 142.436 -121.67 GPRESSURE: 101080 131.31 183.335 56.9751 8.90935 224.092 -53.1386 -136.938 209.279 -102.437 PRESSAVG: 101080 37.4057 53.4844 95.8943 -14.6103 -89.6318 -20.9473 70.3481 125.941 49.2959 GPRESSAVG: 101080 34.4267 57.7274 90.3902 -16.3434 -86.4489 -14.7642 69.519 129.268 48.1752 TIMING: 101080 CPU: 306.133, 0.00290428/step Wall: 306.133, 0.00290428/step, 0.321827 hours remaining, 206.207031 MB of memory in use. ENERGY: 101080 691.8239 2085.2149 1974.7252 108.1540 -205949.4759 17700.7233 113.0348 0.0000 34127.0406 -149148.7592 298.0399 -183275.7998 -149052.7075 299.1982 50.0935 84.3219 555754.1832 -0.9767 -1.2823 PRESSURE: 101120 28.6569 26.3482 22.0456 61.3191 233.077 218.204 -74.9842 201.673 315.796 GPRESSURE: 101120 84.9413 51.3735 10.5101 102.77 235.334 298.949 -106.933 164.05 353.793 PRESSAVG: 101120 66.6204 -35.646 58.9887 -23.5419 -84.6435 122.694 -35.0265 173.015 60.011 GPRESSAVG: 101120 69.2017 -27.8575 56.9643 -17.587 -87.7283 120.047 -27.3302 178.807 61.0315 TIMING: 101120 CPU: 306.249, 0.00290653/step Wall: 306.249, 0.00290653/step, 0.322043 hours remaining, 206.207031 MB of memory in use. ENERGY: 101120 744.9830 2061.2682 1987.3195 102.7305 -206736.7764 18234.9447 110.1613 0.0000 34293.3813 -149201.9878 299.4926 -183495.3691 -149105.6990 298.5021 192.5102 224.6897 556080.1500 13.9959 14.1683 PRESSURE: 101160 420.84 36.1866 200.125 94.4917 241.795 62.6836 47.8272 29.1765 423.655 GPRESSURE: 101160 367.41 65.9818 139.209 21.3494 305.791 72.3733 57.3877 -8.35702 508.792 PRESSAVG: 101160 -101.562 39.7531 130.31 85.1529 12.8851 73.3193 -9.10021 39.8006 124.112 GPRESSAVG: 101160 -99.6946 29.7059 127.032 89.2657 9.31535 77.2262 -16.7402 36.0003 124.416 TIMING: 101160 CPU: 306.365, 0.00288118/step Wall: 306.365, 0.00288118/step, 0.319203 hours remaining, 206.207031 MB of memory in use. ENERGY: 101160 702.2149 2087.0832 1977.0133 122.2740 -206941.8960 18416.4056 112.6768 0.0000 34387.6170 -149136.6112 300.3156 -183524.2282 -149035.2251 299.1002 362.0967 393.9976 555987.2680 11.8116 11.3457 PRESSURE: 101200 -4.8318 57.7919 35.5401 85.5498 -397.913 125.203 -5.00052 35.6958 250.782 GPRESSURE: 101200 43.1294 35.9116 67.1233 144.836 -334.929 127.651 50.5652 34.1918 243.333 PRESSAVG: 101200 -77.1395 -24.8835 97.5665 23.5139 -39.3515 68.4199 5.97465 13.4215 161.672 GPRESSAVG: 101200 -78.536 -28.3771 99.4198 23.2405 -36.6959 60.3318 10.4461 14.7847 160.39 TIMING: 101200 CPU: 306.481, 0.00290978/step Wall: 306.481, 0.00290978/step, 0.322339 hours remaining, 206.207031 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: 101200 744.8132 2102.8735 1983.1347 115.9543 -206230.2420 17829.8772 117.0588 0.0000 34293.7932 -149042.7371 299.4962 -183336.5303 -148940.8631 298.5367 -50.6540 -16.1553 557077.4188 15.0603 15.0528 PRESSURE: 101240 -115.675 66.4526 116.027 39.935 -77.6009 166.432 65.3157 129.83 -119.677 GPRESSURE: 101240 -68.0344 16.8119 121.062 -5.39703 -69.2082 150.51 61.1159 169.534 -76.9505 PRESSAVG: 101240 3.10492 134.071 21.4161 131.159 -42.7033 228.118 -22.706 153.85 -15.1127 GPRESSAVG: 101240 7.89917 136.338 30.5289 129.868 -52.18 227.065 -20.6276 162.5 -11.1592 TIMING: 101240 CPU: 306.597, 0.00290509/step Wall: 306.597, 0.00290509/step, 0.321787 hours remaining, 206.207031 MB of memory in use. ENERGY: 101240 764.0585 2085.1800 1963.3130 103.3352 -206221.1040 17717.9861 116.2720 0.0000 34363.7966 -149107.1625 300.1076 -183470.9591 -149009.3158 298.9388 -104.3178 -71.3977 557314.9451 -18.2370 -18.4800 PRESSURE: 101280 -196.836 -46.0472 201.894 -129.074 131.355 -51.7997 184.848 -4.30173 162.188 GPRESSURE: 101280 -178.614 -71.7413 184.633 -97.9129 144.172 -45.0018 156.99 16.9653 237.004 PRESSAVG: 101280 -166.027 -60.8002 45.6493 -117.078 86.0684 -6.51093 22.6594 -3.51875 31.9888 GPRESSAVG: 101280 -169.884 -45.7811 35.3238 -132.781 93.9177 5.80393 27.5882 -17.5655 29.1052 TIMING: 101280 CPU: 306.714, 0.00291522/step Wall: 306.714, 0.00291522/step, 0.322877 hours remaining, 206.207031 MB of memory in use. ENERGY: 101280 736.1368 2118.3139 1987.4070 118.6548 -206076.4403 17716.9063 120.7302 0.0000 34204.3236 -149073.9678 298.7149 -183278.2914 -148973.4919 299.1816 32.2357 67.5204 557163.0254 -15.9899 -15.6202 PRESSURE: 101320 -110.969 15.3102 213.879 -74.9351 70.2174 14.2786 175.627 113.512 -248.411 GPRESSURE: 101320 -22.5735 -124.785 218.097 -46.0941 14.1213 -26.0225 200.721 101.873 -178.108 PRESSAVG: 101320 -28.6846 43.3741 75.4039 -43.1973 -28.2773 57.0818 38.0227 128.97 80.6701 GPRESSAVG: 101320 -23.051 30.1728 79.7122 -31.4426 -32.2377 47.9295 34.3293 129.533 79.4622 TIMING: 101320 CPU: 306.829, 0.0028803/step Wall: 306.829, 0.0028803/step, 0.318977 hours remaining, 206.207031 MB of memory in use. ENERGY: 101320 747.7572 2073.9578 1987.4354 119.3615 -205950.7994 17625.2768 117.5775 0.0000 34187.5901 -149091.8431 298.5687 -183279.4333 -148989.7503 298.1162 -96.3876 -62.1868 557858.1012 7.9027 8.0578 PRESSURE: 101360 -225.482 74.3517 -5.93935 -15.114 -255.411 -13.974 11.2039 94.1782 -145.775 GPRESSURE: 101360 -218.689 69.4738 -17.4471 -67.8874 -175.015 38.9894 -21.9096 111.092 -123.468 PRESSAVG: 101360 141.853 -40.9615 23.9782 -134.861 61.94 61.7697 18.5837 175.281 -104.52 GPRESSAVG: 101360 136.754 -38.9332 21.4708 -142.214 65.6003 71.844 16.3729 165.931 -103.99 TIMING: 101360 CPU: 306.947, 0.00295436/step Wall: 306.947, 0.00295436/step, 0.327146 hours remaining, 206.207031 MB of memory in use. ENERGY: 101360 714.0170 2071.7831 1980.0879 125.7472 -206009.5190 17623.9290 104.7550 0.0000 34297.0362 -149092.1636 299.5245 -183389.1998 -148991.3480 299.6098 -208.8892 -172.3908 558383.5472 33.0912 32.7880 PRESSURE: 101400 -245.556 -78.2849 -58.8152 -90.4714 -230.012 71.4448 -2.13278 109.363 -33.8465 GPRESSURE: 101400 -179.262 -15.2198 14.8841 -96.3686 -249.558 117.116 -39.8763 28.6555 20.4679 PRESSAVG: 101400 -32.0462 -32.9215 -61.6839 -84.5155 -19.7089 -49.3496 -21.3915 15.2069 -18.4511 GPRESSAVG: 101400 -34.0013 -25.6503 -60.5187 -90.8951 -20.8063 -60.4396 -18.258 23.7114 -14.8569 TIMING: 101400 CPU: 307.064, 0.0029144/step Wall: 307.064, 0.0029144/step, 0.322688 hours remaining, 206.207031 MB of memory in use. ENERGY: 101400 714.1145 2086.1695 1966.2087 119.3191 -205679.5323 17526.6109 108.5114 0.0000 34155.1623 -149003.4359 298.2855 -183158.5982 -148903.7030 298.5385 -169.8047 -136.1172 558548.8222 -23.4020 -23.2215 PRESSURE: 101440 -248.077 -166.4 -84.2123 -83.0458 46.8924 -42.0169 -36.5937 2.00443 97.6089 GPRESSURE: 101440 -188.881 -185.097 -55.5782 -83.2683 81.6618 -3.01429 -29.4077 -65.348 118.551 PRESSAVG: 101440 -109.197 -77.3433 -138.558 -34.9421 24.9324 -25.1732 -84.8476 12.2731 120.628 GPRESSAVG: 101440 -109.091 -86.9629 -137.177 -21.594 23.8102 -16.6908 -79.1451 8.53591 122.106 TIMING: 101440 CPU: 307.181, 0.00292085/step Wall: 307.181, 0.00292085/step, 0.32337 hours remaining, 206.207031 MB of memory in use. ENERGY: 101440 762.9510 2093.1334 1993.0600 114.1815 -206028.9627 17760.2422 107.6714 0.0000 34223.6540 -148974.0693 298.8837 -183197.7233 -148874.7585 297.8571 -34.5252 3.7771 557575.5798 12.1210 12.2749 PRESSURE: 101480 -238.125 -66.532 -58.3228 -40.3325 -116.393 -29.4599 -21.1981 -33.5842 -145.553 GPRESSURE: 101480 -219.943 -63.006 -48.8786 -66.6769 -90.6489 -43.582 -17.3193 5.48569 -99.7906 PRESSAVG: 101480 -122.23 -127.678 -55.5915 -75.4448 100.86 -59.3433 -18.5371 -31.0322 158.941 GPRESSAVG: 101480 -124.659 -126.584 -51.6678 -78.9439 108.371 -63.6476 -26.7335 -21.3872 153.924 TIMING: 101480 CPU: 307.299, 0.00295794/step Wall: 307.299, 0.00295794/step, 0.327444 hours remaining, 206.207031 MB of memory in use. ENERGY: 101480 720.9140 2112.2490 1996.7303 116.7206 -205958.6084 17685.7934 112.2886 0.0000 34281.9508 -148931.9617 299.3928 -183213.9124 -148839.2057 299.4750 -166.6905 -136.7942 557698.5307 45.8568 45.8789 PRESSURE: 101520 9.55287 23.6532 -76.1142 77.5107 -86.6628 -175.024 -13.965 -165.409 -285.446 GPRESSURE: 101520 28.718 44.4638 -60.5918 35.6822 -50.0898 -197.157 -45.418 -192.729 -222.027 PRESSAVG: 101520 8.68376 90.0383 -61.3866 130.022 69.8704 -39.2996 -7.40541 -52.4106 -210.235 GPRESSAVG: 101520 13.7527 80.7943 -65.9224 136.553 64.1713 -45.6027 -11.5506 -45.6147 -210.266 TIMING: 101520 CPU: 307.416, 0.00293927/step Wall: 307.416, 0.00293927/step, 0.325344 hours remaining, 206.207031 MB of memory in use. ENERGY: 101520 743.3576 2048.4099 1977.9236 118.3135 -206012.2770 17785.3244 108.0833 0.0000 34365.7627 -148865.1020 300.1248 -183230.8647 -148766.9040 299.2979 -120.8518 -81.1330 558272.5246 -43.8938 -44.1141 PRESSURE: 101560 178.354 42.6804 -88.381 75.0371 325.643 10.6777 16.6209 77.895 -59.4835 GPRESSURE: 101560 264.48 43.4452 -167.409 31.7372 325.641 -32.6491 34.0056 41.7921 -34.8528 PRESSAVG: 101560 -133.142 -28.7741 -153.423 15.7057 198.812 32.8841 -63.8062 81.2407 -60.3308 GPRESSAVG: 101560 -132.273 -18.6284 -160.434 11.549 198.857 35.3926 -68.3444 67.2224 -60.7881 TIMING: 101560 CPU: 307.533, 0.00290173/step Wall: 307.533, 0.00290173/step, 0.321158 hours remaining, 206.207031 MB of memory in use. ENERGY: 101560 715.4681 2089.1730 2010.5135 116.0347 -206268.9769 18173.1110 110.0574 0.0000 34262.2226 -148792.3966 299.2205 -183054.6192 -148696.3394 299.9595 148.1712 185.0894 558078.1492 1.7797 1.9318 PRESSURE: 101600 129.291 103.15 -124.021 100.17 -109.331 66.927 -6.89925 80.1037 -283.864 GPRESSURE: 101600 229.281 105.539 -222.16 102.775 -86.3262 37.3434 -22.3397 189.9 -302.268 PRESSAVG: 101600 80.0641 29.6488 -66.8369 46.7477 70.6592 72.1413 50.6918 121.963 -154.09 GPRESSAVG: 101600 83.3048 34.2072 -57.7062 55.8693 67.2988 62.8107 56.7294 129.471 -152.432 TIMING: 101600 CPU: 307.649, 0.00290661/step Wall: 307.649, 0.00290661/step, 0.321665 hours remaining, 206.207031 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: 101600 747.6135 2089.3691 1983.4493 122.8664 -206078.9584 18002.5912 114.8056 0.0000 34272.1983 -148746.0650 299.3076 -183018.2633 -148644.4778 299.7987 -87.9679 -53.1043 558946.6622 -1.1221 -0.6094 PRESSURE: 101640 27.372 82.4876 -171.986 117.348 -27.1847 126.364 -96.6423 197.241 -79.593 GPRESSURE: 101640 57.999 27.6424 -177.085 150.413 -3.19797 151.268 -85.3791 165.743 -36.6084 PRESSAVG: 101640 27.705 8.02973 -133.754 23.4512 56.9623 -8.33058 -26.8628 47.6388 -103.615 GPRESSAVG: 101640 21.5851 8.92137 -136.757 7.27248 64.0523 2.44354 -24.1316 36.3892 -103.772 TIMING: 101640 CPU: 307.765, 0.00289431/step Wall: 307.765, 0.0028943/step, 0.320271 hours remaining, 206.207031 MB of memory in use. ENERGY: 101640 726.6599 2104.6910 1990.7252 115.9316 -206149.7118 18014.2395 119.6052 0.0000 34340.8130 -148737.0464 299.9069 -183077.8594 -148642.9131 300.7399 -26.4686 6.0642 558032.4572 -6.3158 -6.0447 PRESSURE: 101680 -447.006 -24.806 67.9804 -15.5551 -5.68726 108.739 41.6392 140.014 -151.364 GPRESSURE: 101680 -415.336 -46.0862 35.4791 36.0939 -1.07004 133.542 77.0286 153.626 -97.4082 PRESSAVG: 101680 -49.726 -29.3789 -6.28537 -2.70002 106.818 0.477772 10.1054 45.7567 2.6636 GPRESSAVG: 101680 -45.6199 -31.481 2.95823 3.23739 103.817 -8.5893 7.42443 54.5518 2.5879 TIMING: 101680 CPU: 307.882, 0.00292422/step Wall: 307.882, 0.00292422/step, 0.323549 hours remaining, 206.207031 MB of memory in use. ENERGY: 101680 757.8414 2111.8223 1995.8511 116.8796 -205763.8026 17631.6804 118.7337 0.0000 34234.7818 -148796.2123 298.9809 -183030.9941 -148690.9332 300.0270 -201.3525 -171.2714 558888.8271 19.9185 20.2615 PRESSURE: 101720 -179.651 -13.9974 18.159 -72.1868 -164.985 -34.4077 35.1636 -49.9172 -54.0053 GPRESSURE: 101720 -144.907 -100.26 95.8081 -10.2343 -113.974 -8.95089 -17.3191 -133.79 -52.987 PRESSAVG: 101720 -37.6621 -36.0508 55.8908 -58.2771 -14.4719 -45.7249 53.2289 -43.3045 143.592 GPRESSAVG: 101720 -37.7026 -44.9601 55.8444 -53.0976 -12.001 -38.8769 48.5038 -44.8163 142.064 TIMING: 101720 CPU: 307.997, 0.00289544/step Wall: 307.997, 0.00289544/step, 0.320332 hours remaining, 206.207031 MB of memory in use. ENERGY: 101720 741.8467 2071.0404 1953.5624 112.5943 -205602.6603 17599.2356 116.6214 0.0000 34275.5817 -148732.1777 299.3372 -183007.7593 -148630.3733 300.5708 -132.8805 -103.9561 559188.7499 30.4859 30.7870 PRESSURE: 101760 135.765 -45.498 22.001 -90.3967 -22.135 59.9743 -17.279 33.1762 27.3247 GPRESSURE: 101760 108.866 -73.6651 -92.6856 -20.8682 33.0029 86.4538 50.624 -21.8722 104.187 PRESSAVG: 101760 -117.162 -15.2404 120.467 -74.5775 -31.6618 69.9834 113.516 47.7424 125.42 GPRESSAVG: 101760 -122.642 -0.507831 111.706 -89.5119 -27.7273 64.5086 117.026 51.477 127.3 TIMING: 101760 CPU: 308.113, 0.00288572/step Wall: 308.113, 0.00288572/step, 0.319224 hours remaining, 206.207031 MB of memory in use. ENERGY: 101760 726.3220 2146.4756 1993.2509 115.1446 -206048.4394 17779.7803 123.4061 0.0000 34518.3543 -148645.7056 301.4574 -183164.0599 -148549.8164 300.4993 46.9850 82.0184 558522.3833 -7.8015 -7.6897 PRESSURE: 101800 -533.694 1.51315 -37.907 61.3689 -265.36 -91.7852 -63.9517 5.47055 -145.007 GPRESSURE: 101800 -519.569 -21.978 28.9422 124.707 -246.023 -64.6754 -124.301 -38.1125 -74.8551 PRESSAVG: 101800 -76.0254 -40.5328 45.7763 -41.5784 119.285 29.3989 -1.24221 49.6512 57.3864 GPRESSAVG: 101800 -72.5045 -42.0697 40.6521 -32.6212 114.184 35.3225 -2.67077 50.0026 59.6134 TIMING: 101800 CPU: 308.229, 0.00291051/step Wall: 308.229, 0.00291051/step, 0.321935 hours remaining, 206.207031 MB of memory in use. ENERGY: 101800 709.4860 2084.0893 1988.9315 111.5901 -205316.5352 17264.9780 117.3645 0.0000 34393.4799 -148646.6158 300.3668 -183040.0958 -148548.1658 301.2482 -314.6869 -280.1491 560302.6055 33.5486 33.7643 PRESSURE: 101840 -133.563 6.29215 10.6783 146.236 44.6699 -101.968 -62.7163 120.1 240.766 GPRESSURE: 101840 -85.9665 -54.9721 0.358933 199.482 99.4977 -211.304 -26.6253 135.878 232.036 PRESSAVG: 101840 -154.025 39.3589 -89.6836 141.607 65.7367 -157.656 -140.448 7.72653 -5.18358 GPRESSAVG: 101840 -152.467 35.5449 -76.7357 149.711 61.1354 -165.395 -137.228 7.25339 -2.0049 TIMING: 101840 CPU: 308.345, 0.0029034/step Wall: 308.345, 0.0029034/step, 0.321116 hours remaining, 206.207031 MB of memory in use. ENERGY: 101840 736.2170 2115.4091 1968.3856 115.1611 -205940.6529 17883.8801 122.6488 0.0000 34305.7026 -148693.2486 299.6002 -182998.9512 -148596.7413 299.4096 50.6245 81.8557 559133.0258 -31.1573 -31.1121 PRESSURE: 101880 32.2139 69.5965 338.454 225.635 180.904 -153.855 261.79 28.166 385.754 GPRESSURE: 101880 63.5496 -20.0943 344.865 310.049 170.85 -153.648 229.785 -50.6359 463.699 PRESSAVG: 101880 -106.132 38.0524 106.532 199.13 64.9477 -145.189 21.9153 64.5629 240.504 GPRESSAVG: 101880 -114.106 42.175 100.904 186.373 69.8322 -143.732 17.5145 57.0602 243.981 TIMING: 101880 CPU: 308.461, 0.00289768/step Wall: 308.461, 0.00289768/step, 0.320452 hours remaining, 206.207031 MB of memory in use. ENERGY: 101880 755.8897 2078.3245 1971.1452 102.6518 -206340.1485 18277.9926 115.9053 0.0000 34310.7026 -148727.5368 299.6439 -183038.2394 -148636.1062 299.5532 199.6240 232.6996 557899.2953 66.4397 66.5690 PRESSURE: 101920 164.258 -188.255 149.982 -91.1675 181.719 -13.4973 119.368 12.3934 -88.1502 GPRESSURE: 101920 177.979 -217.316 120.767 -8.58074 259.19 -84.0346 128.829 135.634 -100.337 PRESSAVG: 101920 -107.228 -88.5711 150.634 37.3992 38.6943 -110.938 109.956 0.572213 -5.78472 GPRESSAVG: 101920 -95.9219 -96.2416 148.395 41.9362 38.3998 -106.273 109.705 -0.331271 -16.2823 TIMING: 101920 CPU: 308.578, 0.00291429/step Wall: 308.578, 0.00291429/step, 0.322255 hours remaining, 206.207031 MB of memory in use. ENERGY: 101920 750.9979 2064.4089 1976.5366 119.8579 -206054.1282 17895.2813 111.7864 0.0000 34425.1214 -148710.1377 300.6431 -183135.2592 -148616.7114 299.7957 85.9422 112.2773 559181.7049 -24.7728 -24.6015 PRESSURE: 101960 116.136 0.956368 -68.7671 17.3747 85.8021 74.7686 -42.5523 41.2845 -26.8003 GPRESSURE: 101960 113.181 -0.572837 -49.99 65.2253 142.291 80.0333 -21.8668 -10.5828 22.6269 PRESSAVG: 101960 33.1009 -188.327 -0.623136 -138.344 120.516 79.0973 -8.54824 56.7582 -119.339 GPRESSAVG: 101960 31.4819 -184.173 -4.66955 -140.855 124.562 79.9101 -11.7103 58.9777 -121.007 TIMING: 101960 CPU: 308.694, 0.00291277/step Wall: 308.694, 0.00291277/step, 0.322056 hours remaining, 206.207031 MB of memory in use. ENERGY: 101960 701.2380 2097.8314 1997.3325 132.3896 -206109.3234 17909.2634 102.7203 0.0000 34453.0409 -148715.5072 300.8870 -183168.5481 -148608.2568 299.6442 58.3792 92.6996 558045.5129 11.4260 11.6787 PRESSURE: 102000 16.5079 85.345 -166.526 22.5277 119.585 120.596 -99.0057 100.451 186.603 GPRESSURE: 102000 94.539 107.244 -100.748 45.7555 155.206 121.113 -86.9499 145.275 157.519 PRESSAVG: 102000 65.556 49.1067 -94.356 31.7529 -145.368 40.6854 -34.9488 28.649 76.7838 GPRESSAVG: 102000 66.4818 45.5942 -89.7805 37.6642 -150.22 34.6874 -32.7955 36.4768 78.9811 TIMING: 102000 CPU: 308.812, 0.00293108/step Wall: 308.812, 0.00293108/step, 0.324047 hours remaining, 206.207031 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: 102000 756.9964 2139.7974 1999.3982 113.3722 -206269.4751 18100.1218 108.4737 0.0000 34375.7017 -148675.6136 300.2116 -183051.3153 -148580.0584 300.7353 107.5653 135.7545 557635.6397 -1.0094 -1.5857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 102040 2.0074 -33.1301 -49.6742 -74.3275 -198.74 17.2956 -15.1212 -73.9519 131.679 GPRESSURE: 102040 20.4457 -18.7572 -94.8357 -18.3897 -198.11 -3.80854 -13.4653 -139.512 228.427 PRESSAVG: 102040 -9.22696 120.204 -109.859 55.974 -87.655 40.6925 -52.5643 -25.5841 58.6705 GPRESSAVG: 102040 -6.26678 120.024 -108.149 49.0042 -93.168 37.5842 -44.5799 -37.8772 61.1221 TIMING: 102040 CPU: 309, 0.00470876/step Wall: 309, 0.00470876/step, 0.520527 hours remaining, 206.207031 MB of memory in use. ENERGY: 102040 739.1733 2118.4983 2006.7108 116.4931 -205713.6424 17663.8662 104.7354 0.0000 34300.2192 -148663.9462 299.5523 -182964.1653 -148573.5865 300.1659 -21.6845 16.9207 557718.9894 -12.7371 -12.7709 PRESSURE: 102080 -63.6071 34.8417 -24.0498 31.0775 -164.406 264.595 -8.22217 214.625 411.241 GPRESSURE: 102080 -7.58795 -64.0697 14.5128 87.5775 -98.0353 253.054 -31.8605 100.26 378.381 PRESSAVG: 102080 55.509 -35.0452 -83.1681 -55.7124 -129.054 174.738 -55.3145 89.3276 135.687 GPRESSAVG: 102080 52.7536 -30.4326 -85.0159 -57.4505 -122.57 183.707 -63.6768 99.1754 130.706 TIMING: 102080 CPU: 309.116, 0.00290645/step Wall: 309.116, 0.00290645/step, 0.32126 hours remaining, 206.207031 MB of memory in use. ENERGY: 102080 739.2555 2072.5608 2003.2446 124.9781 -205628.1880 17668.2476 110.8245 0.0000 34223.5295 -148685.5475 298.8826 -182909.0770 -148581.4173 299.3756 61.0759 90.9193 557474.3655 20.7139 20.2964 PRESSURE: 102120 266.476 174.179 -187.487 206.217 14.26 -120.901 -230.268 -49.4734 22.9499 GPRESSURE: 102120 323.701 176.04 -200.93 190.724 24.1935 -30.2907 -214.595 -43.045 62.4263 PRESSAVG: 102120 -3.39349 30.8567 -79.7912 51.6724 -126.024 120.099 -110.205 135.985 -17.1839 GPRESSAVG: 102120 -7.0281 26.0286 -69.2047 65.9462 -124.356 118.345 -110.287 132.378 -14.8725 TIMING: 102120 CPU: 309.231, 0.00287399/step Wall: 309.231, 0.00287399/step, 0.31764 hours remaining, 206.207031 MB of memory in use. ENERGY: 102120 781.4276 2054.5677 1996.5892 116.5409 -205802.0366 17739.5262 107.1964 0.0000 34240.7410 -148765.4476 299.0329 -183006.1886 -148668.7862 299.4193 101.2288 136.7737 556926.3332 -48.8670 -48.7523 PRESSURE: 102160 84.3747 -107.495 -11.5527 -23.2582 21.76 -185.01 11.2085 -148.511 172.127 GPRESSURE: 102160 39.5623 -161.353 -53.5892 -106.44 122.021 -281.385 -33.1054 -47.0182 212.115 PRESSAVG: 102160 100.897 26.0516 -134.914 82.0926 -73.5519 -115.363 -148.94 -61.8771 -21.9521 GPRESSAVG: 102160 101.465 32.9359 -152.548 70.4102 -73.4232 -107.322 -132.342 -67.5065 -22.0369 TIMING: 102160 CPU: 309.347, 0.00289122/step Wall: 309.347, 0.00289121/step, 0.319511 hours remaining, 206.207031 MB of memory in use. ENERGY: 102160 739.1236 2085.6685 1964.0857 123.8155 -205965.2824 17905.3635 110.3035 0.0000 34122.1983 -148914.7238 297.9976 -183036.9222 -148811.6303 298.8134 92.7539 124.5661 557145.4424 1.7977 2.0016 PRESSURE: 102200 -83.1751 -368.294 -110.912 -267.414 -125.573 -56.6992 -84.0249 -20.4691 -224.084 GPRESSURE: 102200 -89.3725 -320.613 -119.048 -225.566 -140.217 -118.991 -29.4713 40.366 -106.434 PRESSAVG: 102200 -20.1267 -219.818 -119.338 -121.215 10.9783 -33.2061 -77.9505 2.62162 21.0137 GPRESSAVG: 102200 -19.9509 -211.432 -107.678 -134.963 10.362 -40.8661 -90.8686 10.2215 20.993 TIMING: 102200 CPU: 309.461, 0.00286209/step Wall: 309.461, 0.0028621/step, 0.316262 hours remaining, 206.207031 MB of memory in use. ENERGY: 102200 735.3464 2089.9516 1964.3696 115.4775 -205895.8200 17726.8223 110.4909 0.0000 34298.5295 -148854.8321 299.5376 -183153.3617 -148756.1899 298.5384 -144.2775 -112.0080 557994.6777 3.9551 3.8014 PRESSURE: 102240 305.496 -131.789 -31.9202 7.48939 -104.679 -128.526 -87.2315 -59.3997 -106.47 GPRESSURE: 102240 303.237 -79.8027 -0.983373 -21.7311 -112.674 -185.637 -95.2825 34.4601 6.5048 PRESSAVG: 102240 130.617 -209.454 -31.9359 -82.5386 -34.0391 -120.284 -47.3998 -63.6702 -147.404 GPRESSAVG: 102240 130.883 -217.718 -37.4527 -61.7101 -38.8534 -122.747 -48.4496 -64.669 -143.039 TIMING: 102240 CPU: 309.577, 0.00290559/step Wall: 309.577, 0.00290559/step, 0.321036 hours remaining, 206.207031 MB of memory in use. ENERGY: 102240 700.0997 2147.4762 1952.3867 112.7219 -206065.8760 17884.8390 122.0704 0.0000 34312.9626 -148833.3195 299.6636 -183146.2821 -148736.9033 299.3724 31.4487 65.6894 556630.2753 -16.9418 -17.0033 PRESSURE: 102280 81.1583 1.20636 -30.821 109.763 -29.1231 -69.3782 -49.154 -22.8839 -34.6399 GPRESSURE: 102280 115.78 7.83283 -71.2248 108.631 0.989192 -101.806 -111.502 -53.8208 5.6515 PRESSAVG: 102280 149.752 -50.6892 45.3241 77.0904 -18.7163 -201.279 0.418236 -144.215 -117.953 GPRESSAVG: 102280 147.467 -53.0995 48.3914 73.3985 -18.7353 -202.609 -2.48572 -147.486 -115.937 TIMING: 102280 CPU: 309.693, 0.00289828/step Wall: 309.693, 0.00289828/step, 0.320196 hours remaining, 206.207031 MB of memory in use. ENERGY: 102280 759.4559 2093.8653 1990.4788 112.0451 -206011.6871 17943.4048 121.4471 0.0000 34111.8696 -148879.1204 297.9074 -182990.9900 -148786.6939 299.7216 5.7985 40.8070 556612.1881 4.3609 4.2651 PRESSURE: 102320 47.5053 157.198 64.0068 137.755 -38.1443 -241.079 118.664 -175.548 -228.22 GPRESSURE: 102320 104.465 58.035 95.6257 175.956 -95.5311 -156.417 139.071 -201.597 -118.51 PRESSAVG: 102320 97.6168 77.6364 -86.9105 115.269 18.5134 -142.92 -65.1649 -80.397 -73.8953 GPRESSAVG: 102320 100.742 72.077 -94.674 114.333 18.8709 -131.3 -46.0066 -73.8344 -77.7498 TIMING: 102320 CPU: 309.809, 0.00289314/step Wall: 309.809, 0.00289314/step, 0.319596 hours remaining, 206.207031 MB of memory in use. ENERGY: 102320 724.4081 2080.1999 1992.3144 102.7962 -205938.4576 17544.1172 112.2776 0.0000 34472.9758 -148909.3684 301.0611 -183382.3442 -148816.6006 299.3228 -72.9529 -36.5255 556445.7867 14.0783 13.9543 PRESSURE: 102360 -5.00995 -110.934 -64.4001 -142.054 -116.798 7.84082 -14.9866 47.3994 -123.626 GPRESSURE: 102360 53.479 -135.937 6.98126 -203.051 -85.3081 14.9063 -82.8018 70.6074 -120.235 PRESSAVG: 102360 29.7074 -83.6631 -47.1525 -107.795 5.16821 41.5962 23.2053 82.2838 -33.3032 GPRESSAVG: 102360 35.4854 -79.1138 -37.172 -108.059 6.429 39.3509 5.68065 78.4687 -40.9346 TIMING: 102360 CPU: 309.927, 0.00295595/step Wall: 309.927, 0.00295595/step, 0.326502 hours remaining, 206.207031 MB of memory in use. ENERGY: 102360 745.2309 2114.1819 1991.2211 123.3911 -206066.3652 17730.6120 123.4864 0.0000 34372.2247 -148866.0171 300.1812 -183238.2418 -148772.8391 300.8196 -81.8112 -50.6881 556100.5103 0.5241 0.3266 PRESSURE: 102400 99.9397 61.6317 -93.5026 -16.2411 -74.1708 -69.3458 -22.4027 53.639 -236.507 GPRESSURE: 102400 100.949 64.6942 -62.9778 -32.2205 -61.5333 -18.0418 16.3747 42.8086 -153.173 PRESSAVG: 102400 132.187 -5.4753 -40.14 -48.6497 14.2226 -144.068 14.8765 -61.9678 -67.925 GPRESSAVG: 102400 126.079 -9.07287 -36.6739 -52.953 14.6955 -144.486 15.994 -63.2504 -62.5889 TIMING: 102400 CPU: 310.044, 0.00292336/step Wall: 310.044, 0.00292336/step, 0.322869 hours remaining, 206.207031 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: 102400 703.7353 2082.5517 1974.4188 115.1387 -205594.4949 17551.8413 114.1102 0.0000 34265.9585 -148786.7403 299.2531 -183052.6988 -148690.4842 299.4559 -70.2459 -37.9191 556819.9200 26.1615 26.0618 PRESSURE: 102440 -326.012 67.8407 -104.791 18.4525 -219.144 -287.637 3.62828 -67.4983 -59.4876 GPRESSURE: 102440 -256.109 55.6807 -112.69 -36.0591 -188.619 -289.065 -6.89828 -28.4602 -50.0297 PRESSAVG: 102440 -35.9529 7.27177 -154.5 -71.353 -41.7525 -119.219 -85.3783 43.768 -101.792 GPRESSAVG: 102440 -36.3392 17.5595 -152.077 -71.6417 -44.4402 -122.742 -84.7148 44.1892 -99.5167 TIMING: 102440 CPU: 310.16, 0.0029016/step Wall: 310.16, 0.0029016/step, 0.320433 hours remaining, 206.207031 MB of memory in use. ENERGY: 102440 712.8544 2099.6166 1963.4720 112.0427 -205482.3835 17390.9628 113.3735 0.0000 34393.1621 -148696.8994 300.3640 -183090.0615 -148600.0603 299.7178 -201.5476 -164.9191 557641.5104 -59.8326 -60.0987 PRESSURE: 102480 82.1946 -87.2624 -206.779 -48.6243 -33.0613 -301.659 -84.0436 -56.5735 -203.137 GPRESSURE: 102480 104.863 -111.356 -300.778 -175.674 -32.9882 -229.738 -79.0065 -31.9504 -121.229 PRESSAVG: 102480 11.5424 -24.9984 -169.026 -24.4404 11.7585 -237.997 -28.5682 24.2578 -60.267 GPRESSAVG: 102480 14.5609 -33.9393 -171.741 -20.2422 14.4251 -240.679 -19.2616 37.4687 -65.0894 TIMING: 102480 CPU: 310.276, 0.00290076/step Wall: 310.276, 0.00290076/step, 0.320308 hours remaining, 206.207031 MB of memory in use. ENERGY: 102480 730.2466 2060.5167 1980.5553 109.6598 -205690.3675 17631.6008 122.6749 0.0000 34339.0899 -148716.0234 299.8918 -183055.1133 -148615.2816 299.9779 -51.3346 -16.4513 557833.5651 -12.3220 -12.0345 PRESSURE: 102520 -34.2025 -284.923 60.9135 -176.999 50.7394 10.3615 150.545 110.971 28.6179 GPRESSURE: 102520 38.051 -267.427 57.379 -228.87 57.4408 42.3025 96.5362 167.26 53.1608 PRESSAVG: 102520 -50.2228 -161.362 -120.312 -84.6428 40.1942 -77.5437 -15.8931 102.071 -28.0541 GPRESSAVG: 102520 -56.818 -158.613 -126.679 -87.3376 35.674 -67.1485 -23.5657 86.9719 -16.5685 TIMING: 102520 CPU: 310.393, 0.00292224/step Wall: 310.393, 0.00292224/step, 0.322648 hours remaining, 206.207031 MB of memory in use. ENERGY: 102520 719.4624 2018.0705 1987.2183 114.5914 -206075.2919 17915.4888 107.5568 0.0000 34485.4199 -148727.4839 301.1697 -183212.9038 -148628.2957 299.6299 15.0516 49.5508 557912.2240 -12.6943 -12.5708 PRESSURE: 102560 -3.33184 -31.3774 -59.8561 -3.5782 -52.1388 214.897 12.5249 124.541 -86.4298 GPRESSURE: 102560 44.3119 -43.459 -39.5517 33.4562 31.1381 199.323 1.9491 95.3599 -116.507 PRESSAVG: 102560 58.1782 -112.917 -3.35831 -33.5458 127.517 117.718 80.7273 124.754 -102.566 GPRESSAVG: 102560 57.5014 -114.238 -1.3894 -32.8445 134.673 113.836 82.2003 130.873 -109.221 TIMING: 102560 CPU: 310.508, 0.00287003/step Wall: 310.508, 0.00287003/step, 0.316851 hours remaining, 206.207031 MB of memory in use. ENERGY: 102560 735.4312 2053.9475 1988.5086 111.8922 -206228.4555 18024.2665 106.9003 0.0000 34472.2337 -148735.2754 301.0546 -183207.5091 -148640.6010 300.8653 -47.3001 -13.6857 558231.8315 27.7097 27.6512 PRESSURE: 102600 -253.81 -57.8577 -89.3595 -59.5044 297.3 42.539 -59.2307 -144.601 -67.955 GPRESSURE: 102600 -128.87 -66.5775 -28.0333 -58.0807 303.867 76.073 -94.9495 -144.778 -100.729 PRESSAVG: 102600 -109.88 -85.4798 -115.175 -83.5012 74.7919 107.409 -75.6133 -49.6796 -87.667 GPRESSAVG: 102600 -102.854 -79.6323 -116.42 -77.6622 68.7702 108.221 -70.2448 -46.3047 -90.6583 TIMING: 102600 CPU: 310.625, 0.00292732/step Wall: 310.625, 0.00292732/step, 0.323144 hours remaining, 206.207031 MB of memory in use. ENERGY: 102600 729.9907 2067.6416 2005.0855 123.8500 -206149.7718 18006.2872 128.5872 0.0000 34346.5794 -148741.7502 299.9572 -183088.3296 -148645.0290 300.0714 -8.1550 24.7562 558067.2527 -40.9183 -41.5808 PRESSURE: 102640 98.4864 -18.0372 49.1176 -37.6724 43.5631 154.624 51.6922 -95.2571 -112.95 GPRESSURE: 102640 133.515 -61.4047 3.205 17.1965 80.697 132.2 32.0334 -50.2209 -91.6268 PRESSAVG: 102640 -57.5727 -49.286 10.7785 -57.4581 45.511 49.2978 43.0918 -170.716 -55.6724 GPRESSAVG: 102640 -58.4087 -48.7184 15.4521 -66.226 41.622 59.7531 35.7873 -181.293 -51.2366 TIMING: 102640 CPU: 310.741, 0.00288323/step Wall: 310.741, 0.00288323/step, 0.318244 hours remaining, 206.207031 MB of memory in use. ENERGY: 102640 705.6180 2036.0223 1991.9890 105.2865 -205681.2063 17646.4382 121.5130 0.0000 34417.1156 -148657.2238 300.5732 -183074.3393 -148555.6948 300.0251 9.6997 40.8618 558219.7740 -22.5780 -22.6744 PRESSURE: 102680 -65.0405 -152.199 301.641 -163.122 -231.27 237.742 226.933 62.2941 -180.842 GPRESSURE: 102680 39.9261 -99.8864 363.982 -130.857 -270.115 164.013 177.608 91.3511 -146.119 PRESSAVG: 102680 70.1687 -70.406 142.751 -89.0566 80.0227 191.856 91.3768 -29.3578 -90.9754 GPRESSAVG: 102680 73.8683 -62.2641 141.377 -89.3725 84.5769 177.984 97.6068 -19.6602 -99.1868 TIMING: 102680 CPU: 310.856, 0.00289446/step Wall: 310.856, 0.00289445/step, 0.319451 hours remaining, 206.207031 MB of memory in use. ENERGY: 102680 724.7225 2083.6281 1976.1091 113.3595 -205589.1684 17669.2750 120.2430 0.0000 34375.0196 -148526.8116 300.2056 -182901.8312 -148427.1979 300.6624 -159.0509 -125.4360 559388.4908 19.7387 19.7528 PRESSURE: 102720 34.5221 -98.3042 -12.1519 -63.2806 -90.511 127.458 -49.4362 31.7039 -21.844 GPRESSURE: 102720 129.581 -54.7432 95.5078 -28.0082 -108.76 176.373 -111.201 75.1637 -1.68995 PRESSAVG: 102720 130.467 -18.7411 17.0661 -11.7327 -4.94414 115.804 -26.6036 -23.3815 -107.665 GPRESSAVG: 102720 128.434 -28.1789 28.6171 -14.4907 -3.39027 119.244 -43.6658 -24.7221 -107.409 TIMING: 102720 CPU: 310.973, 0.002918/step Wall: 310.973, 0.002918/step, 0.322018 hours remaining, 206.207031 MB of memory in use. ENERGY: 102720 747.9717 2045.7815 2001.0783 113.0811 -206087.5343 17873.0387 113.7459 0.0000 34638.9135 -148553.9235 302.5102 -183192.8370 -148459.2640 300.8655 -25.9443 6.3769 558355.6957 5.9528 5.8783 PRESSURE: 102760 -4.99332 41.7521 -36.3399 26.0344 -286.045 7.46763 -55.1098 28.5799 -213.438 GPRESSURE: 102760 -6.10445 28.7891 -40.9496 44.2417 -195.482 -34.1627 -20.2336 138.721 -206.965 PRESSAVG: 102760 53.2408 -9.49835 29.5156 -0.691133 18.695 159.509 -3.68258 117.656 25.8506 GPRESSAVG: 102760 46.5765 -16.629 17.8181 11.4185 19.253 162.344 2.47458 118.136 31.1744 TIMING: 102760 CPU: 311.089, 0.00289248/step Wall: 311.089, 0.00289248/step, 0.319169 hours remaining, 206.207031 MB of memory in use. ENERGY: 102760 734.1898 2104.0513 1994.9453 119.6665 -205839.9660 17674.3561 111.0611 0.0000 34421.4123 -148680.2835 300.6108 -183101.6958 -148578.3541 301.0812 -168.1585 -136.1839 559019.3979 32.5954 32.3346 PRESSURE: 102800 -146.858 -73.5336 66.8011 -47.0439 -223.964 -159.187 44.5041 -87.2448 39.3387 GPRESSURE: 102800 -101.103 -40.9956 61.4857 -74.2733 -179.079 -238.592 5.61583 3.56456 54.1349 PRESSAVG: 102800 40.5172 -46.3098 32.5338 -36.1332 -137.504 -5.47842 -3.47485 59.5806 17.2007 GPRESSAVG: 102800 44.7458 -39.7965 32.504 -42.8327 -138.566 -4.39171 0.980985 55.0994 14.5409 TIMING: 102800 CPU: 311.205, 0.00289446/step Wall: 311.205, 0.00289446/step, 0.319356 hours remaining, 206.207031 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: 102800 719.6240 2089.0093 1964.7043 122.9593 -205886.4043 17810.7228 108.2617 0.0000 34417.3163 -148653.8066 300.5750 -183071.1229 -148562.5470 299.7443 -110.4943 -75.3494 559091.9775 -26.5955 -26.4265 PRESSURE: 102840 -204.078 -25.6208 -15.022 28.9076 212.038 -163.823 4.00335 -105.789 144.002 GPRESSURE: 102840 -217.575 -10.2827 22.2301 24.7029 261.802 -166.753 -37.0245 -83.2676 198.46 PRESSAVG: 102840 -185.434 -48.6329 11.3948 -10.0814 128.704 -30.9706 3.28284 41.8124 82.7224 GPRESSAVG: 102840 -191.464 -48.9524 14.2391 -4.88222 135.957 -31.4433 11.8783 46.0103 81.9605 TIMING: 102840 CPU: 311.32, 0.00288277/step Wall: 311.32, 0.00288277/step, 0.318034 hours remaining, 206.207031 MB of memory in use. ENERGY: 102840 732.9073 2076.6766 1975.9143 120.3562 -206050.2317 17922.4433 122.7290 0.0000 34484.4702 -148614.7347 301.1615 -183099.2049 -148509.2411 300.0421 50.6544 80.8954 559161.5584 8.6641 8.8179 PRESSURE: 102880 237.27 -136.237 -116.893 -62.7839 -37.1867 -135.508 -147.284 -121.953 -67.7597 GPRESSURE: 102880 271.455 -157.562 -171.089 -38.6564 -0.712899 -144.725 -222.284 -116.286 -38.0423 PRESSAVG: 102880 -108.669 -10.4347 9.69525 50.4229 -30.6845 -80.0255 23.3492 -63.5882 127.185 GPRESSAVG: 102880 -106.396 -11.4933 -1.15818 51.1171 -31.9455 -83.2739 11.5291 -61.1226 125.179 TIMING: 102880 CPU: 311.435, 0.00288398/step Wall: 311.435, 0.00288398/step, 0.318135 hours remaining, 206.207031 MB of memory in use. ENERGY: 102880 708.3245 2091.3153 1993.9524 116.6182 -205990.1137 17863.7431 112.5112 0.0000 34378.7212 -148724.9279 300.2379 -183103.6491 -148627.3006 299.9840 44.1079 77.5664 558942.7908 -4.0561 -4.3874 PRESSURE: 102920 -230.075 -106.552 88.1599 -22.4458 166.782 -207.505 30.2653 -204.323 -46.2418 GPRESSURE: 102920 -238.172 -28.2248 30.4542 -87.3288 250.837 -269.833 137.471 -106.328 -28.2784 PRESSAVG: 102920 -81.3662 -165.564 -14.6952 -85.3359 150.649 -61.1022 -57.0757 -57.4348 33.3997 GPRESSAVG: 102920 -72.4982 -162.827 -10.4391 -94.6022 149.055 -55.6817 -57.1512 -65.0175 26.6714 TIMING: 102920 CPU: 311.552, 0.00291801/step Wall: 311.552, 0.00291801/step, 0.321857 hours remaining, 206.207031 MB of memory in use. ENERGY: 102920 701.2519 2055.7478 1976.2318 104.5885 -205818.8428 17839.4561 100.6605 0.0000 34292.0963 -148748.8098 299.4814 -183040.9061 -148658.3026 299.9731 -36.5113 -5.2046 559653.5749 34.2276 34.4095 PRESSURE: 102960 -182.692 -179.559 -88.5511 -42.437 -55.495 15.9363 -192.503 85.4099 -19.461 GPRESSURE: 102960 -118.254 -192.139 -127.807 8.41745 -12.9048 13.5793 -124.392 175.43 -27.0967 PRESSAVG: 102960 -218.507 -68.2169 -11.9761 43.0722 120.329 -157.485 -90.9538 -118.568 -1.05926 GPRESSAVG: 102960 -218.172 -76.4165 -11.9796 55.9106 117.532 -160.102 -85.8054 -107.256 0.655471 TIMING: 102960 CPU: 311.668, 0.00291093/step Wall: 311.668, 0.00291092/step, 0.321043 hours remaining, 206.207031 MB of memory in use. ENERGY: 102960 759.1595 2067.9481 2007.3111 120.9652 -206129.1663 17881.0158 105.1112 0.0000 34382.0498 -148805.6057 300.2670 -183187.6555 -148709.2326 299.2661 -85.8828 -52.7517 559308.9589 -33.0792 -33.3282 PRESSURE: 103000 349.31 -209.6 122.949 -128.839 165.517 -110.605 79.0246 66.0708 14.0788 GPRESSURE: 103000 418.626 -199.943 183.822 -99.4116 174.714 -119.339 44.4957 110.038 31.2487 PRESSAVG: 103000 25.7046 -168.614 97.6873 -49.8928 -3.16662 58.9207 8.54444 178.894 -79.3128 GPRESSAVG: 103000 25.2122 -155.736 99.6292 -60.2354 -5.76051 56.1303 12.18 174.399 -76.2169 TIMING: 103000 CPU: 311.785, 0.00291649/step Wall: 311.785, 0.00291649/step, 0.321624 hours remaining, 206.207031 MB of memory in use. ENERGY: 103000 726.6753 2101.7482 1993.2721 99.6510 -206183.5413 18169.0828 106.9858 0.0000 34221.0066 -148765.1194 298.8606 -182986.1260 -148671.9288 300.3611 176.3018 208.1960 559105.3461 -18.9249 -18.9217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE Equilibration.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 4.06391 155.437 79.3495 197.484 -131.436 -157.798 95.1703 -56.0892 -137.991 GPRESSURE: 103040 73.5489 114.427 59.8806 321.264 -154.813 -118.379 170.502 -67.1604 -89.0015 PRESSAVG: 103040 188.771 -40.1156 26.1519 23.0031 -92.9315 -26.1082 26.5332 145.308 9.85893 GPRESSAVG: 103040 180.884 -44.451 14.8133 21.4387 -89.3518 -12.6657 27.315 140.255 12.827 TIMING: 103040 CPU: 312.064, 0.00698573/step Wall: 312.064, 0.00698573/step, 0.770293 hours remaining, 206.207031 MB of memory in use. ENERGY: 103040 745.3274 2095.0896 1978.5846 106.9041 -206109.2432 17948.4112 106.3495 0.0000 34317.7610 -148810.8157 299.7055 -183128.5767 -148709.1561 299.0993 -88.4541 -56.7553 559856.8660 35.2329 34.7863 PRESSURE: 103080 -110.101 118.579 -7.5823 122.358 -111.639 138.334 81.7306 104.161 -256.707 GPRESSURE: 103080 -58.6505 113.72 43.2955 134.175 -129.472 203.319 83.6622 87.4771 -188.305 PRESSAVG: 103080 58.9654 58.1179 143.54 80.9373 -28.9716 72.4446 191.636 90.4831 15.8686 GPRESSAVG: 103080 58.9096 59.8427 156.753 78.1158 -30.1969 72.1689 185.617 88.2471 17.6724 TIMING: 103080 CPU: 312.182, 0.0029346/step Wall: 312.182, 0.0029346/step, 0.323556 hours remaining, 206.207031 MB of memory in use. ENERGY: 103080 740.2533 2137.8778 1981.9602 111.9598 -206046.0122 17981.5610 113.2830 0.0000 34160.4454 -148818.6717 298.3317 -182979.1172 -148716.6113 299.1280 -159.4822 -125.4758 559320.7376 15.2875 15.4617 PRESSURE: 103120 -64.7786 164.56 -77.0246 128.752 -264.617 135.113 26.8747 13.768 -267.611 GPRESSURE: 103120 -55.1987 172.428 1.88794 119.65 -145.738 210.471 0.787502 -56.6374 -284.374 PRESSAVG: 103120 -95.6126 115.698 47.9851 94.5669 24.2295 94.4467 154.691 -6.57778 -44.7596 GPRESSAVG: 103120 -91.6722 114.535 41.9393 101.668 25.7307 93.2687 146.817 -8.47715 -50.0389 TIMING: 103120 CPU: 312.299, 0.00292053/step Wall: 312.299, 0.00292053/step, 0.321973 hours remaining, 206.207031 MB of memory in use. ENERGY: 103120 702.6079 2073.5561 1976.4684 116.9646 -205576.1698 17460.0908 123.5308 0.0000 34251.7780 -148871.1731 299.1293 -183122.9511 -148771.7759 299.6444 -199.0023 -161.7704 558882.5468 -38.7142 -38.6601 PRESSURE: 103160 -135.909 351.494 -59.0012 316.653 62.4859 305.283 -9.43057 231.952 -323.132 GPRESSURE: 103160 -78.6208 360.43 -49.082 276.816 56.094 371.902 -2.01106 168.314 -274.885 PRESSAVG: 103160 60.9394 150.288 -17.3646 110.178 15.731 142.531 63.2845 41.4583 -135.228 GPRESSAVG: 103160 58.2146 149.847 -4.91924 104.542 15.5609 127.667 63.6677 53.024 -132.609 TIMING: 103160 CPU: 312.415, 0.00290052/step Wall: 312.415, 0.00290052/step, 0.319733 hours remaining, 206.207031 MB of memory in use. ENERGY: 103160 707.0056 2065.9796 2016.9736 113.2192 -205611.4885 17600.0921 108.5448 0.0000 34243.4778 -148756.1959 299.0568 -182999.6736 -148657.4278 299.2576 -132.1848 -99.1372 557688.3249 -19.5191 -19.6111 PRESSURE: 103200 193.449 -91.5102 4.76954 -119.776 275.762 -83.8055 1.62738 -135.282 10.1105 GPRESSURE: 103200 260.054 -108.966 -56.1487 -140.731 353.993 -32.579 27.1367 -81.6139 -50.9351 PRESSAVG: 103200 5.26075 95.3307 39.9906 70.3017 219.246 67.2569 53.9881 -3.77742 -180.54 GPRESSAVG: 103200 3.45659 85.8939 33.5021 76.9696 221.574 76.7863 65.7103 -10.5993 -180.539 TIMING: 103200 CPU: 312.531, 0.0028982/step Wall: 312.531, 0.0028982/step, 0.319446 hours remaining, 206.207031 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: 103200 742.4133 2064.3717 2003.0847 113.1225 -205992.6601 17832.2620 99.5886 0.0000 34405.9573 -148731.8601 300.4758 -183137.8173 -148633.2253 299.1519 159.7739 187.7040 556624.2884 14.6557 14.8305 PRESSURE: 103240 191.896 -88.0508 172.525 -93.2069 228.409 167.561 199.303 194.81 -220.171 GPRESSURE: 103240 211.344 -86.6888 125.479 -244.102 257.502 76.2967 209.153 250.568 -168.992 PRESSAVG: 103240 138.074 -42.5477 101.799 -59.5983 136.383 64.2922 100.285 53.6005 -201.405 GPRESSAVG: 103240 139.866 -41.1647 99.6031 -59.8626 130.963 60.6957 87.619 60.1464 -197.524 TIMING: 103240 CPU: 312.647, 0.00289895/step Wall: 312.647, 0.00289895/step, 0.319497 hours remaining, 206.207031 MB of memory in use. ENERGY: 103240 727.0564 2101.0696 1989.6090 119.7526 -206060.9208 17986.4070 107.9929 0.0000 34258.3335 -148770.6998 299.1865 -183029.0333 -148683.4978 299.7687 66.7112 99.9515 557304.4377 24.3504 24.4349 PRESSURE: 103280 -77.2421 43.6873 -174.39 58.3909 -98.5538 -184.143 -57.2942 -87.8758 103.248 GPRESSURE: 103280 -52.2129 64.9718 -208.628 25.7712 -13.8819 -176.048 74.28 -105.668 103.318 PRESSAVG: 103280 50.5579 -83.4806 -48.7185 -83.8283 60.65 14.8909 41.3376 81.6486 24.2074 GPRESSAVG: 103280 46.4836 -85.2075 -40.7735 -77.4532 62.1785 21.8867 55.7179 71.5976 26.4544 TIMING: 103280 CPU: 312.764, 0.00292625/step Wall: 312.764, 0.00292625/step, 0.322473 hours remaining, 206.207031 MB of memory in use. ENERGY: 103280 712.9357 2087.1529 2029.8616 108.0252 -205961.8800 17817.1021 118.7481 0.0000 34297.1872 -148790.8672 299.5259 -183088.0544 -148693.1086 300.3922 -24.1826 12.4078 558098.5107 45.1384 45.0389 PRESSURE: 103320 100.82 -38.2931 -147.514 -43.6039 -56.0732 -293.669 -62.5801 -284.528 95.904 GPRESSURE: 103320 65.7428 -26.2294 -89.8381 -54.4564 19.1868 -299.857 -53.8776 -218.834 164.212 PRESSAVG: 103320 -58.6052 34.7529 -50.4947 41.9357 64.1531 -128.928 61.153 -74.0277 115.137 GPRESSAVG: 103320 -61.0451 43.1676 -51.9537 33.9852 60.5622 -122.959 49.3521 -74.2876 121.306 TIMING: 103320 CPU: 312.88, 0.00292082/step Wall: 312.88, 0.00292082/step, 0.321842 hours remaining, 206.207031 MB of memory in use. ENERGY: 103320 720.4255 2031.8623 1984.4063 108.0867 -206193.0254 17958.1497 118.4215 0.0000 34429.5617 -148842.1117 300.6819 -183271.6734 -148747.5970 300.2636 46.8837 83.0471 557601.7656 40.2283 40.2742 PRESSURE: 103360 -218.866 -37.2248 -159.344 -58.7742 -61.5756 -122.491 -146.473 -193.863 260.499 GPRESSURE: 103360 -167.168 47.4914 -194.006 -79.2675 4.10673 -114.272 -124.859 -152.604 251.097 PRESSAVG: 103360 -139.723 -12.8108 -164.39 -24.3451 -47.4695 36.5765 -132.677 0.327614 256.409 GPRESSAVG: 103360 -129.387 -15.6164 -174.474 -16.7476 -45.1283 24.004 -126.286 6.06003 243.461 TIMING: 103360 CPU: 312.996, 0.00289667/step Wall: 312.996, 0.00289667/step, 0.319148 hours remaining, 206.207031 MB of memory in use. ENERGY: 103360 714.1039 2124.8771 1983.3548 120.5307 -206017.8956 17756.9744 116.0176 0.0000 34380.9668 -148821.0704 300.2575 -183202.0372 -148722.6524 300.3205 -6.6475 29.3451 558011.5694 23.0722 22.9820 PRESSURE: 103400 -116.487 -66.393 -145.861 -77.3603 -43.4671 -49.2846 -46.5102 -93.866 -17.0883 GPRESSURE: 103400 -92.111 43.7771 -153.438 -62.373 -35.1394 -97.6895 40.4289 -57.6898 63.8615 PRESSAVG: 103400 -86.1467 -135.452 -125.466 -155.857 -91.5851 -11.1671 -62.0387 -61.7635 119.978 GPRESSAVG: 103400 -91.0972 -125.833 -117.667 -159.855 -85.8211 -11.9757 -67.0641 -59.7283 120.499 TIMING: 103400 CPU: 313.111, 0.00287607/step Wall: 313.111, 0.00287607/step, 0.316847 hours remaining, 206.207031 MB of memory in use. ENERGY: 103400 756.6497 2115.8703 1985.7403 143.7929 -205810.2401 17725.3480 114.5347 0.0000 34276.1396 -148692.1646 299.3421 -182968.3042 -148602.6528 300.8865 -59.0142 -21.1296 557465.8377 -19.2514 -18.8064 PRESSURE: 103440 -289.105 12.5322 -2.09344 39.0797 -338.357 -16.2039 70.0625 -119.942 -29.6457 GPRESSURE: 103440 -227.097 12.3565 -86.6801 49.2695 -321.556 -101.892 41.1409 -138.857 -3.9902 PRESSAVG: 103440 30.8499 14.6964 -168.024 16.9982 -56.9535 65.6575 -79.3333 -12.0145 86.1247 GPRESSAVG: 103440 28.5044 6.7783 -175.179 13.977 -56.702 62.5965 -70.8261 -4.12906 87.8365 TIMING: 103440 CPU: 313.227, 0.00289483/step Wall: 313.227, 0.00289483/step, 0.318882 hours remaining, 206.207031 MB of memory in use. ENERGY: 103440 732.7619 2123.0750 1973.6003 107.8782 -205460.8207 17438.6352 118.5030 0.0000 34313.1808 -148653.1863 299.6655 -182966.3671 -148557.6440 300.2987 -219.0359 -184.2144 557470.4858 20.0070 19.8796 PRESSURE: 103480 26.8553 -41.7577 -370.734 -35.9171 -143.656 138.341 -375.903 -78.7554 67.2099 GPRESSURE: 103480 31.7262 -104.98 -403.547 -36.8613 -72.5955 125.43 -258.868 2.41983 111.33 PRESSAVG: 103480 -31.8932 25.3053 -73.5382 49.032 -125.421 110.448 -43.368 -55.2306 36.3936 GPRESSAVG: 103480 -29.0683 24.2913 -68.7975 46.3575 -123.848 104.043 -45.4556 -57.4519 34.6716 TIMING: 103480 CPU: 313.343, 0.00288794/step Wall: 313.343, 0.00288794/step, 0.318091 hours remaining, 206.207031 MB of memory in use. ENERGY: 103480 712.8477 2086.4235 1998.6474 125.8661 -205741.3400 17708.5365 113.1227 0.0000 34285.2323 -148710.6637 299.4215 -182995.8960 -148615.2877 300.3403 -16.5302 23.4869 556727.3727 -40.3068 -39.4150 PRESSURE: 103520 34.3902 -68.9596 19.7719 -15.1979 203.497 202.752 72.6011 116.737 20.9543 GPRESSURE: 103520 91.0397 -122.533 -22.4436 75.1205 247.744 233.707 123.777 18.2118 15.4008 PRESSAVG: 103520 12.0038 -2.90613 -2.2675 27.5886 -70.2148 119.419 13.2581 -45.7617 -11.4568 GPRESSAVG: 103520 14.7099 -0.382359 4.3628 22.8511 -76.2729 131.744 2.41331 -54.0334 -9.13228 TIMING: 103520 CPU: 313.459, 0.00289843/step Wall: 313.459, 0.00289843/step, 0.319214 hours remaining, 206.207031 MB of memory in use. ENERGY: 103520 756.6736 2094.2237 1978.5418 106.1511 -205773.1256 17751.0658 107.0965 0.0000 34336.9949 -148642.3783 299.8735 -182979.3732 -148549.2489 299.7232 86.2804 118.0614 556450.5704 -23.2226 -23.5651 PRESSURE: 103560 -158.748 -66.3326 68.0657 10.5412 -50.2331 -1.35493 111.232 -42.7963 30.6258 GPRESSURE: 103560 -94.997 -136.078 140.315 56.4343 -6.61194 -28.2174 5.74946 -19.7833 39.2935 PRESSAVG: 103560 57.9158 -76.6256 18.0497 -12.4484 79.0904 170.503 52.0192 114.045 -62.8034 GPRESSAVG: 103560 63.0831 -82.9832 13.816 -2.76041 76.1819 167.596 55.9345 119.68 -63.2114 TIMING: 103560 CPU: 313.575, 0.00291389/step Wall: 313.575, 0.00291389/step, 0.320884 hours remaining, 206.207031 MB of memory in use. ENERGY: 103560 738.3175 2102.0407 1982.3985 117.3241 -205622.2059 17596.9663 104.0771 0.0000 34317.1884 -148663.8933 299.7005 -182981.0817 -148568.8793 300.7894 -59.4517 -20.7718 556169.8745 24.7343 25.3512 PRESSURE: 103600 280.203 27.9232 79.9555 37.6035 17.508 -115.411 113.875 -116.662 217.592 GPRESSURE: 103600 253.944 -90.2395 129.775 26.5909 121.774 -101.725 -22.0954 -140.044 248.683 PRESSAVG: 103600 18.1532 -75.7241 86.4919 -26.9865 32.9555 -16.2564 139.441 -30.9195 -9.14567 GPRESSAVG: 103600 10.2312 -61.9821 80.415 -43.4501 38.6252 -15.1702 147.329 -38.9222 -7.46438 TIMING: 103600 CPU: 313.691, 0.00289873/step Wall: 313.691, 0.00289873/step, 0.319183 hours remaining, 206.207031 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: 103600 755.1699 2078.8710 1991.3388 115.4476 -205958.5178 17795.4633 106.8333 0.0000 34467.5239 -148647.8700 301.0135 -183115.3938 -148556.4322 301.0482 171.7675 208.1336 555186.4154 13.9876 13.7974 PRESSURE: 103640 428.67 -90.3742 102.431 -137.295 290.039 -218.614 74.0053 -190.856 25.1799 GPRESSURE: 103640 435.593 -171.675 133.874 -199.018 338.533 -146.843 81.2942 -189.526 75.8113 PRESSAVG: 103640 80.9887 -122.552 64.106 -161.515 26.0169 -180.911 80.4456 -165.945 -110.874 GPRESSAVG: 103640 86.1302 -122.519 68.4521 -150.505 24.8714 -179.37 79.1916 -160.829 -114.793 TIMING: 103640 CPU: 313.806, 0.0028778/step Wall: 313.806, 0.0028778/step, 0.316846 hours remaining, 206.207031 MB of memory in use. ENERGY: 103640 700.4136 2060.6502 1990.3559 106.8773 -205943.1363 17923.4706 117.6455 0.0000 34266.9247 -148776.7985 299.2616 -183043.7232 -148676.9977 300.4661 247.9630 283.3124 555137.8415 -1.2893 -1.2639 PRESSURE: 103680 20.3463 36.5164 -81.2795 -4.77829 -3.87606 -5.85142 -126.888 52.2934 26.2587 GPRESSURE: 103680 53.9708 20.7064 -78.5744 10.5518 49.8362 -46.3496 -14.1737 -0.357098 36.6296 PRESSAVG: 103680 -17.8668 -21.3911 11.3493 -58.1645 202.775 -89.4671 -45.4366 -38.9557 -36.5425 GPRESSAVG: 103680 -19.6348 -28.599 2.78174 -54.0553 201.761 -86.1938 -43.7315 -41.0978 -34.8479 TIMING: 103680 CPU: 313.922, 0.00290481/step Wall: 313.922, 0.00290481/step, 0.319787 hours remaining, 206.207031 MB of memory in use. ENERGY: 103680 755.0743 2073.2966 1980.9800 125.8235 -205807.5631 17689.5497 103.8877 0.0000 34471.4883 -148607.4630 301.0481 -183078.9513 -148508.8395 300.2789 14.2430 46.8122 554518.3550 49.4552 49.0929 PRESSURE: 103720 -79.1598 -31.0581 -53.4096 -76.8631 -6.08586 146.72 -81.0531 201.646 -199.42 GPRESSURE: 103720 -17.3781 -106.677 -119.5 -68.1918 -28.3751 105.39 -11.1104 213.721 -119.501 PRESSAVG: 103720 146.858 38.0093 38.2211 -13.2682 13.6978 112.989 14.2776 178.049 -56.1054 GPRESSAVG: 103720 149.711 39.1603 55.556 -14.9384 11.641 108.242 2.41078 172.144 -57.8314 TIMING: 103720 CPU: 314.037, 0.00287633/step Wall: 314.037, 0.00287633/step, 0.31662 hours remaining, 206.207031 MB of memory in use. ENERGY: 103720 769.8896 2108.8885 1992.2117 118.9039 -205752.0444 17678.4892 122.3340 0.0000 34367.2968 -148594.0308 300.1382 -182961.3276 -148490.0208 301.2429 -94.8885 -55.0847 555516.6163 34.8167 34.5069 PRESSURE: 103760 -124.135 -23.9028 -23.068 -71.2954 -131.809 60.8673 -70.3978 46.7044 -156.971 GPRESSURE: 103760 -75.6068 -11.7582 -36.3303 -54.627 -125.916 108.99 -75.2415 24.7371 -111.715 PRESSAVG: 103760 -69.3669 -91.3079 -70.5375 -130.581 -23.8632 117.835 -113.004 139.842 16.9738 GPRESSAVG: 103760 -73.5349 -89.9328 -80.8226 -117.17 -21.5203 120.242 -102.774 140.789 19.2204 TIMING: 103760 CPU: 314.154, 0.00291283/step Wall: 314.154, 0.00291283/step, 0.320605 hours remaining, 206.207031 MB of memory in use. ENERGY: 103760 715.5115 2093.1425 1967.7810 107.1892 -205724.6661 17542.7549 127.3504 0.0000 34551.8406 -148619.0961 301.7498 -183170.9367 -148522.2395 300.5199 -137.6382 -104.4126 556500.0152 -25.4188 -25.2782 PRESSURE: 103800 -332.026 148.265 -9.68459 91.9835 -37.1979 67.5143 -42.1761 16.6654 -236.754 GPRESSURE: 103800 -186.652 244.576 -20.0544 38.7005 -103.065 146.784 -43.0164 -18.6185 -214.189 PRESSAVG: 103800 -54.4805 69.4891 -43.5398 9.51704 -107.979 81.1594 -81.0019 42.9885 77.0135 GPRESSAVG: 103800 -50.9461 62.1338 -52.3993 0.891121 -111.236 93.0974 -76.0634 45.5474 76.2169 TIMING: 103800 CPU: 314.27, 0.0029022/step Wall: 314.27, 0.0029022/step, 0.319403 hours remaining, 206.207031 MB of memory in use. ENERGY: 103800 719.9692 2019.1122 1999.2429 121.0610 -205416.1897 17372.0434 115.8420 0.0000 34421.9423 -148646.9766 300.6154 -183068.9189 -148551.3209 300.6740 -201.9927 -167.9686 557273.8627 -28.4821 -28.6551 PRESSURE: 103840 -128.216 -5.50795 164.528 -75.4003 222.468 73.3183 157.659 34.0912 236.745 GPRESSURE: 103840 -54.8969 18.3628 191.494 -51.7563 234.977 37.1202 188.38 87.2725 245.342 PRESSAVG: 103840 -101.957 -18.5622 166.613 -72.6324 34.2085 113.553 139.787 66.0735 -110.137 GPRESSAVG: 103840 -108.611 -11.911 184.245 -77.5777 36.7571 102.202 123.625 75.1264 -106.507 TIMING: 103840 CPU: 314.387, 0.00292015/step Wall: 314.387, 0.00292015/step, 0.321346 hours remaining, 206.207031 MB of memory in use. ENERGY: 103840 711.5204 2110.4423 1995.3725 120.9851 -206367.2749 17968.7400 122.8269 0.0000 34742.6315 -148594.7562 303.4160 -183337.3877 -148504.7926 302.0900 110.3322 141.8073 556478.3667 -59.2953 -59.4535 PRESSURE: 103880 334.789 20.4579 -31.7077 -23.0834 386.585 26.499 -89.1866 -20.9184 93.9075 GPRESSURE: 103880 350.592 114.805 35.248 -52.8943 441.693 96.3043 -102.442 -22.3791 135.216 PRESSAVG: 103880 -12.2853 -53.5141 54.9307 -121.312 -4.32179 117.691 26.4425 69.5198 37.1772 GPRESSAVG: 103880 -7.63229 -64.4442 42.495 -110.855 -8.72407 127.975 34.362 57.6563 35.4153 TIMING: 103880 CPU: 314.505, 0.00294581/step Wall: 314.505, 0.00294581/step, 0.324138 hours remaining, 206.207031 MB of memory in use. ENERGY: 103880 725.0912 2117.2177 1978.6767 137.1652 -206193.5314 18015.8393 116.7530 0.0000 34518.1951 -148584.5931 301.4560 -183102.7882 -148496.2966 301.7262 271.7605 309.1670 555764.3317 6.8567 6.3530 PRESSURE: 103920 -168.269 98.4728 220.903 116.264 0.331972 -38.4707 241.19 -91.6154 5.7102 GPRESSURE: 103920 -110.781 135.33 268.532 133.221 -3.40443 -31.9322 153.464 -91.6609 44.4608 PRESSAVG: 103920 -107.597 -33.7758 60.1579 -47.6418 89.7515 -42.3475 21.7255 -93.7098 65.5064 GPRESSAVG: 103920 -113.199 -19.9676 58.9977 -59.2654 95.8013 -56.9327 22.2214 -95.3476 65.0697 TIMING: 103920 CPU: 314.621, 0.00291186/step Wall: 314.621, 0.00291186/step, 0.320369 hours remaining, 206.207031 MB of memory in use. ENERGY: 103920 778.8562 2090.9081 1979.1800 116.6840 -205914.6045 17677.4719 121.9942 0.0000 34632.6225 -148516.8877 302.4553 -183149.5102 -148418.4117 300.7542 -54.0756 -23.2414 556900.9961 15.8871 15.8908 PRESSURE: 103960 78.0463 -51.4287 -178.148 5.25434 -268.655 151.634 -69.4362 73.7791 -195.578 GPRESSURE: 103960 129.867 69.7034 -86.8612 -41.492 -266.932 168.403 -48.2042 82.0585 -141.301 PRESSAVG: 103960 17.6607 4.92943 -45.8859 46.3153 -66.9505 9.09305 21.5099 -57.4658 8.80912 GPRESSAVG: 103960 20.2343 10.9766 -50.0624 48.8377 -65.7375 14.9229 24.2549 -53.3832 3.67994 TIMING: 103960 CPU: 314.739, 0.00295453/step Wall: 314.739, 0.00295453/step, 0.325031 hours remaining, 206.207031 MB of memory in use. ENERGY: 103960 761.9391 1998.8938 1962.8514 110.6002 -205578.2735 17514.3717 111.4695 0.0000 34511.2393 -148606.9084 301.3952 -183118.1478 -148511.9111 300.7656 -128.7290 -92.7888 557123.6292 -13.4936 -13.9411 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104000 -389.284 -218.224 -240.442 -105.265 -172.19 51.5666 -19.7509 28.8778 -69.7051 GPRESSURE: 104000 -310.356 -263.73 -284.744 -57.1147 -129.619 54.7313 -103.342 -25.3248 -83.5913 PRESSAVG: 104000 -15.1535 -113.423 -178.284 -30.9153 4.91398 56.2998 -2.91548 3.8323 -20.6453 GPRESSAVG: 104000 -11.9285 -126.8 -168.532 -17.0107 -0.43615 61.1453 -1.92199 -2.98957 -19.0404 TIMING: 104000 CPU: 314.9, 0.00402305/step Wall: 314.9, 0.00402305/step, 0.442535 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: 104000 750.5952 2033.6484 1996.1358 109.1800 -205643.9228 17508.5999 121.4030 0.0000 34432.5047 -148691.8561 300.7076 -183124.3607 -148587.4987 301.4553 -210.3929 -174.5221 557252.6864 -10.2950 -10.4683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 PRESSURE: 104040 -59.1627 -22.7901 -281.472 106.065 59.2789 7.14036 -146.83 71.6213 54.2499 GPRESSURE: 104040 9.96057 -117.322 -280.366 173.616 90.6255 22.2676 -95.8317 33.2581 48.3679 PRESSAVG: 104040 -61.2186 -95.8161 -335.077 30.5853 -66.0346 75.528 -136.87 97.8326 110.81 GPRESSAVG: 104040 -62.7386 -94.5351 -322.363 16.4233 -64.8488 66.345 -149.259 106.614 111.137 TIMING: 104040 CPU: 315.022, 0.00303866/step Wall: 315.022, 0.00303866/step, 0.334218 hours remaining, 206.332031 MB of memory in use. ENERGY: 104040 730.2935 2053.9106 1994.5668 98.7601 -206010.4544 17963.3487 128.3660 0.0000 34307.2106 -148733.9981 299.6134 -183041.2087 -148645.2623 299.7153 18.1220 49.6513 557305.4102 -5.4812 -5.4835 PRESSURE: 104080 94.2696 -38.2855 48.2989 72.5587 211.575 80.4424 5.52984 73.8074 126.669 GPRESSURE: 104080 89.5631 76.682 28.0284 86.2984 268.53 149.051 26.697 11.3253 165.003 PRESSAVG: 104080 -78.1865 -111.764 -90.2482 9.0505 60.5491 -36.7819 -57.784 3.83664 52.2239 GPRESSAVG: 104080 -82.024 -115.486 -96.2461 14.3395 63.0168 -36.2827 -52.2981 11.0355 53.1276 TIMING: 104080 CPU: 315.139, 0.00294212/step Wall: 315.139, 0.00294212/step, 0.323568 hours remaining, 206.332031 MB of memory in use. ENERGY: 104080 729.5732 2041.6542 1979.4521 115.6877 -205974.5386 17934.2616 118.9093 0.0000 34319.8793 -148735.1213 299.7240 -183055.0006 -148634.4489 300.8259 144.1714 174.3654 557496.3294 11.5288 11.3735 PRESSURE: 104120 -250.265 28.0185 -183.311 92.8007 -179.166 143.89 -295.236 34.6207 7.97475 GPRESSURE: 104120 -164.793 -30.9367 -97.2842 41.7599 -124.768 177.764 -202.604 32.9587 -39.8326 PRESSAVG: 104120 -113.946 -137.593 39.0168 -44.489 -56.7607 70.8924 -40.903 -6.65595 226.11 GPRESSAVG: 104120 -114.959 -133.105 39.6147 -47.9277 -53.4093 79.2887 -32.6788 -11.973 224.488 TIMING: 104120 CPU: 315.257, 0.00292617/step Wall: 315.257, 0.00292617/step, 0.321782 hours remaining, 206.332031 MB of memory in use. ENERGY: 104120 734.6477 2058.5081 1965.9657 114.2748 -205768.5216 17587.3273 122.3925 0.0000 34418.6305 -148766.7749 300.5865 -183185.4054 -148664.7370 300.0564 -140.4855 -109.7978 558326.9008 18.4677 18.7069 PRESSURE: 104160 -183.135 18.2503 162.985 -43.0855 -249.63 18.9895 10.9551 -96.0051 96.6233 GPRESSURE: 104160 -192.738 9.68994 150.764 3.78344 -197.513 19.7259 33.1837 -144.683 159.97 PRESSAVG: 104160 -81.7854 -41.2429 17.9983 -39.0151 -128.35 46.3182 -126.71 -58.1562 111.584 GPRESSAVG: 104160 -75.4785 -42.8705 20.4138 -40.9778 -133.891 38.4667 -136.519 -52.4138 109.988 TIMING: 104160 CPU: 315.375, 0.00295371/step Wall: 315.375, 0.00295371/step, 0.324777 hours remaining, 206.332031 MB of memory in use. ENERGY: 104160 721.8646 2028.8706 1972.7855 113.6546 -205682.4776 17543.3437 109.1761 0.0000 34445.9013 -148746.8811 300.8246 -183192.7825 -148648.8408 299.5053 -112.0475 -76.7607 558253.5215 -32.8505 -33.1272 PRESSURE: 104200 -0.980368 17.8033 -117.244 -76.7688 -67.2801 233.957 -182.227 155.543 277.08 GPRESSURE: 104200 56.3806 24.2757 -24.7735 -23.5397 -24.9235 212.271 -240.626 106.678 267.723 PRESSAVG: 104200 -95.2041 109.801 129.404 15.2684 -41.9369 42.9892 20.6561 -78.4163 67.1159 GPRESSAVG: 104200 -95.4481 106.43 118.236 21.9093 -42.5678 48.804 22.0442 -95.0466 69.8519 TIMING: 104200 CPU: 315.493, 0.00295433/step Wall: 315.493, 0.00295433/step, 0.324812 hours remaining, 206.332031 MB of memory in use. ENERGY: 104200 736.9399 2111.0720 1979.8879 110.6316 -206153.1209 17916.5352 106.3124 0.0000 34364.1585 -148827.5834 300.1107 -183191.7420 -148730.9921 299.6194 69.6064 99.7267 556220.0260 -23.3417 -22.7213 PRESSURE: 104240 48.0768 238.157 -154.691 164.702 320.618 44.1275 -193.84 103.583 306.669 GPRESSURE: 104240 86.2035 162.114 -166.56 208.328 366.352 81.9801 -165.993 55.4202 327.772 PRESSAVG: 104240 54.6859 43.9421 -34.0458 -35.1312 -49.5984 65.2347 -82.4374 57.2113 122.137 GPRESSAVG: 104240 52.0699 46.2741 -35.9445 -42.9512 -50.9419 59.5806 -76.5222 72.4488 125.863 TIMING: 104240 CPU: 315.61, 0.00292788/step Wall: 315.61, 0.00292788/step, 0.321872 hours remaining, 206.332031 MB of memory in use. ENERGY: 104240 725.0547 2010.0235 1983.8228 110.7583 -206550.8927 18123.1978 104.3611 0.0000 34516.7690 -148976.9055 301.4435 -183493.6745 -148878.1472 300.5016 225.1214 260.1091 554930.7369 42.4082 42.3302 PRESSURE: 104280 93.4032 127.006 -19.2726 70.248 -74.1744 -208.593 -47.25 -62.4171 -58.0166 GPRESSURE: 104280 109.042 116.507 -24.028 70.9044 -18.1951 -136.681 -47.7874 -79.4 -30.8997 PRESSAVG: 104280 163.483 165.615 -70.4415 93.5244 -42.1893 -47.2841 -111.846 73.5627 -104.705 GPRESSAVG: 104280 166.209 168.869 -60.1015 88.1838 -39.1496 -36.7672 -124.484 66.493 -111.014 TIMING: 104280 CPU: 315.728, 0.00294128/step Wall: 315.728, 0.00294128/step, 0.323312 hours remaining, 206.332031 MB of memory in use. ENERGY: 104280 790.8416 2072.3267 1964.1021 118.2817 -206278.3190 17782.8998 99.2171 0.0000 34454.6075 -148996.0424 300.9007 -183450.6499 -148899.7096 301.1663 -12.9293 19.9823 555108.2853 5.5296 5.3487 LDB: ============= START OF LOAD BALANCING ============== 319.138 LDB: ============== END OF LOAD BALANCING =============== 319.138 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 319.139 PRESSURE: 104320 266.544 121.55 -46.2532 157.593 -270.78 -61.4476 49.9609 129.159 -219.701 GPRESSURE: 104320 263.439 253.078 -65.7195 69.7101 -189.991 -83.7367 56.9351 101.168 -213.017 PRESSAVG: 104320 119.627 136.917 -48.8902 131.948 -31.0451 -122.093 -10.3414 39.0913 -94.1597 GPRESSAVG: 104320 115.304 136.926 -51.767 130.959 -31.2303 -128.119 4.66523 42.0286 -89.7504 TIMING: 104320 CPU: 315.847, 0.00298076/step Wall: 315.847, 0.00298076/step, 0.327619 hours remaining, 205.222656 MB of memory in use. ENERGY: 104320 708.7322 2065.8442 1972.8181 120.1395 -205393.8715 17462.4851 103.4071 0.0000 34012.6705 -148947.7747 297.0411 -182960.4453 -148858.3841 300.3262 -74.6457 -46.5226 556398.2969 -1.8594 -1.8921 PRESSURE: 104360 53.3334 -81.5439 -309.229 -27.4934 -68.4755 226.752 -204.887 379.919 -248.725 GPRESSURE: 104360 51.3206 -3.07514 -309.729 -47.078 -24.5904 225.835 -185.301 320.144 -185.18 PRESSAVG: 104360 225.177 5.2595 -132.903 59.3317 -77.4977 -0.676404 -19.8761 192.998 -161.287 GPRESSAVG: 104360 225.749 6.72069 -141.889 65.9729 -74.8769 3.08844 -22.4212 190.678 -163.624 TIMING: 104360 CPU: 315.964, 0.00291895/step Wall: 315.964, 0.00291895/step, 0.320793 hours remaining, 205.222656 MB of memory in use. ENERGY: 104360 770.4077 2069.8201 1970.3063 116.4242 -205900.5095 17522.0811 116.2885 0.0000 34292.6267 -149042.5549 299.4860 -183335.1816 -148945.9207 299.5947 -87.9557 -52.8167 555389.4972 -4.5358 -4.2506 LDB: ============= START OF LOAD BALANCING ============== 319.432 LDB: Largest compute 4820 load 0.028776 is 24.5% of average load 0.117391 LDB: Average compute 0.001713 is 1.5% of average load 0.117391 LDB: TIME 319.435 LOAD: AVG 0.117391 MAX 0.161224 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.223 MB LDB: TIME 319.435 LOAD: AVG 0.117391 MAX 0.161224 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: TIME 319.435 LOAD: AVG 0.117391 MAX 0.161224 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.223 MB LDB: ============== END OF LOAD BALANCING =============== 319.437 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 319.441 PRESSURE: 104400 -42.2439 63.2658 26.52 58.3863 -159.537 -6.99164 46.7834 64.1565 -104.354 GPRESSURE: 104400 -58.6715 -13.1981 -90.6803 6.01574 -96.6393 67.0433 130.566 26.9853 -59.7707 PRESSAVG: 104400 86.9294 -18.2159 -139.114 12.6877 -54.6582 76.5198 -67.7232 178.413 94.8226 GPRESSAVG: 104400 85.7854 -22.9549 -133.851 16.0513 -55.6329 71.43 -66.1638 179.885 97.5683 TIMING: 104400 CPU: 316.09, 0.00316738/step Wall: 316.09, 0.00316737/step, 0.348059 hours remaining, 206.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104400 727.6421 2105.4283 1986.1244 111.4514 -205722.8198 17382.6882 118.8309 0.0000 34251.9687 -149038.6856 299.1310 -183290.6544 -148941.2404 299.3515 -102.0449 -71.6938 556105.6840 42.3646 42.5736 PRESSURE: 104440 100.574 55.4053 6.09211 16.9756 -280.896 5.60577 7.10083 65.1417 -97.0176 GPRESSURE: 104440 170.378 24.9101 -1.14216 39.4499 -249.541 69.3936 -70.2368 5.24686 -87.6456 PRESSAVG: 104440 49.5713 10.8828 79.8302 -18.8307 -92.9203 34.6782 85.2369 100.231 -51.5378 GPRESSAVG: 104440 58.9262 8.80062 89.2911 -22.4759 -97.8822 38.7283 79.3134 95.4025 -56.5038 TIMING: 104440 CPU: 316.209, 0.00295525/step Wall: 316.209, 0.00295525/step, 0.324716 hours remaining, 206.316406 MB of memory in use. ENERGY: 104440 761.6322 2104.2674 1962.5625 127.4790 -206189.3269 17722.7044 107.3541 0.0000 34349.6459 -149053.6814 299.9840 -183403.3273 -148949.2180 299.5354 -92.4463 -55.6029 555701.3415 -31.6289 -31.8200 PRESSURE: 104480 219.565 -3.40601 -94.4466 -25.7317 -90.3508 -124.849 -105.325 -39.4905 -46.5997 GPRESSURE: 104480 274.38 15.198 27.3531 -100.471 -49.0889 -93.0777 -136.622 -4.03087 -46.572 PRESSAVG: 104480 37.8605 -25.3443 -60.9079 -55.2481 31.9801 13.1084 -75.3936 73.2502 4.05371 GPRESSAVG: 104480 31.6739 -16.3152 -56.1233 -58.2838 40.1563 4.41606 -78.7948 75.2379 2.46796 TIMING: 104480 CPU: 316.326, 0.00293747/step Wall: 316.326, 0.00293747/step, 0.32273 hours remaining, 206.316406 MB of memory in use. ENERGY: 104480 721.0984 2121.5538 1966.9874 110.0328 -205959.8099 17733.7515 108.1317 0.0000 34166.5436 -149031.7109 298.3849 -183198.2544 -148940.4223 299.5059 27.5380 59.5731 555740.1413 24.6314 24.7660 PRESSURE: 104520 178.756 -76.1059 -91.8417 -88.3661 -192.233 -102.319 -120.601 -27.8741 -107.465 GPRESSURE: 104520 188.359 -63.9199 -132.841 -79.4228 -134.011 -69.0926 -116.964 -11.3707 -66.2894 PRESSAVG: 104520 148.787 50.4254 -43.2388 39.9432 -0.941596 -107.605 -58.6457 -15.8635 -61.1414 GPRESSAVG: 104520 150.858 46.3727 -51.9591 35.8792 -1.93106 -105.603 -54.1707 -16.5092 -61.8766 TIMING: 104520 CPU: 316.443, 0.00293699/step Wall: 316.443, 0.00293699/step, 0.322644 hours remaining, 206.316406 MB of memory in use. ENERGY: 104520 778.3270 2074.4674 1988.2682 100.9558 -206154.8567 17822.4147 102.5161 0.0000 34232.3462 -149055.5613 298.9596 -183287.9075 -148954.9357 299.2600 -40.3137 -3.9803 555880.5046 28.9015 29.0168 PRESSURE: 104560 196.32 150.274 -0.349433 130.679 -151.982 68.479 -59.8741 119.02 -400.906 GPRESSURE: 104560 214.907 157.033 20.978 124.979 -156.516 89.0028 -41.9454 53.1141 -317.677 PRESSAVG: 104560 142.252 8.4803 54.2832 -8.18498 -21.0833 -85.1639 13.8162 -25.7298 -184.034 GPRESSAVG: 104560 138.825 13.7207 45.2331 -4.59773 -26.0263 -83.0544 17.5673 -22.8579 -175.878 TIMING: 104560 CPU: 316.559, 0.00289564/step Wall: 316.559, 0.00289564/step, 0.31807 hours remaining, 206.316406 MB of memory in use. ENERGY: 104560 745.2550 2093.1099 1982.3372 122.1989 -206145.1922 17815.0910 116.0279 0.0000 34369.5206 -148901.6517 300.1576 -183271.1723 -148797.8255 299.1385 -118.8563 -86.4285 556687.1714 -20.9551 -21.0262 PRESSURE: 104600 22.9989 46.703 86.0971 20.4676 -212.074 20.6225 37.0641 55.2042 -318.581 GPRESSURE: 104600 28.0859 103.494 25.2705 44.9609 -141.961 3.85322 74.3271 28.0973 -293.424 PRESSAVG: 104600 264.015 -2.96234 116.797 -35.2859 -56.2426 30.9722 63.4942 74.8483 -90.5951 GPRESSAVG: 104600 268.184 -7.92142 118.775 -24.1833 -48.3671 38.9003 58.8123 65.6502 -101.755 TIMING: 104600 CPU: 316.678, 0.00297347/step Wall: 316.678, 0.00297348/step, 0.326587 hours remaining, 206.316406 MB of memory in use. ENERGY: 104600 738.9038 2084.8925 1944.8834 117.0011 -205853.4247 17685.6876 118.3924 0.0000 34301.3262 -148862.3376 299.5620 -183163.6637 -148770.7609 299.6716 -169.2187 -135.7664 557654.5300 39.0590 39.3538 PRESSURE: 104640 89.7142 118.398 26.2204 61.2654 -63.0925 47.9294 -12.9735 56.0853 -159.574 GPRESSURE: 104640 120.243 81.9469 -10.7947 64.897 -86.6723 55.5647 -12.8182 36.8636 -71.2594 PRESSAVG: 104640 123.102 95.9977 -100.691 55.5658 -25.2288 88.3166 -150.665 105.141 -106.501 GPRESSAVG: 104640 120.33 87.0167 -109.419 50.6841 -30.5397 82.9405 -150.925 123.903 -99.474 TIMING: 104640 CPU: 316.795, 0.00291283/step Wall: 316.795, 0.00291283/step, 0.319893 hours remaining, 206.316406 MB of memory in use. ENERGY: 104640 716.9964 2085.9802 1998.2578 132.2064 -205512.7965 17762.7772 115.6391 0.0000 33983.2291 -148717.7103 296.7840 -182700.9394 -148629.6061 299.2962 -44.3175 -12.5628 558172.8535 -2.8758 -3.2279 PRESSURE: 104680 -179.849 115.282 -54.5419 66.0335 -5.64697 136.433 -52.8007 93.1044 -234.813 GPRESSURE: 104680 -135.844 156.163 35.2247 95.5907 3.03197 129.955 -105.257 159.41 -192.2 PRESSAVG: 104680 45.1847 60.6556 3.92872 11.6217 126.225 29.0049 -8.70058 18.9866 -115.865 GPRESSAVG: 104680 46.56 80.7802 14.8604 4.42243 126.346 27.6597 -8.04641 12.0796 -117.378 TIMING: 104680 CPU: 316.911, 0.0029084/step Wall: 316.911, 0.0029084/step, 0.319374 hours remaining, 206.316406 MB of memory in use. ENERGY: 104680 746.5846 2105.2173 1965.6202 111.4090 -205716.3016 17710.8658 113.8792 0.0000 34287.2953 -148675.4303 299.4395 -182962.7256 -148575.7674 299.2451 -140.1031 -108.3374 558775.6324 18.5148 18.5093 PRESSURE: 104720 -215.331 196.156 -46.2453 123.024 -97.5437 81.6158 26.4956 -16.3474 -118.697 GPRESSURE: 104720 -154.241 157.576 -90.4677 137.696 -136.691 65.2573 70.5721 1.68087 -34.4273 PRESSAVG: 104720 -6.55922 59.2695 23.769 5.56759 50.9852 170.283 55.9139 76.5984 -39.1094 GPRESSAVG: 104720 -7.06106 51.7761 26.5137 -2.43263 55.3862 178.76 60.7976 75.8472 -42.2613 TIMING: 104720 CPU: 317.027, 0.00290218/step Wall: 317.027, 0.00290218/step, 0.318659 hours remaining, 206.316406 MB of memory in use. ENERGY: 104720 744.3741 2093.9935 1993.4647 114.1979 -205758.2252 17688.5145 105.8503 0.0000 34232.7674 -148785.0627 298.9633 -183017.8301 -148690.8611 299.4487 -143.8570 -108.4532 559507.6634 1.7722 2.0213 PRESSURE: 104760 -154.117 153.102 145.063 86.5641 148.359 4.91317 221.268 13.4061 4.69675 GPRESSURE: 104760 -74.9059 240.754 130.957 44.9892 112.866 51.8884 247.045 16.5772 57.3103 PRESSAVG: 104760 59.4716 178.537 10.8483 104.12 63.8745 54.7505 94.9799 15.0456 -63.5049 GPRESSAVG: 104760 50.7621 172.871 14.2202 114.841 62.3247 51.1928 90.3403 11.7462 -53.6805 TIMING: 104760 CPU: 317.145, 0.00293372/step Wall: 317.145, 0.00293372/step, 0.32209 hours remaining, 206.316406 MB of memory in use. ENERGY: 104760 725.6083 2027.9374 1987.5849 125.6484 -205900.0002 17891.0368 101.6951 0.0000 34234.7314 -148805.7578 298.9804 -183040.4892 -148705.3151 299.0619 -0.3538 31.7568 559759.7730 19.9471 19.8021 PRESSURE: 104800 -189.046 173.515 30.9403 118.379 -397.107 255.249 105.757 201.349 -60.405 GPRESSURE: 104800 -169.596 153.872 14.5224 52.9046 -354.244 207.79 146.884 116.843 -33.3616 PRESSAVG: 104800 -145.602 6.94697 72.1272 -59.6502 57.1992 20.6883 140.647 16.8802 11.5338 GPRESSAVG: 104800 -135.608 10.2496 64.4061 -50.7924 56.2182 11.7357 149.238 24.5205 2.3704 TIMING: 104800 CPU: 317.26, 0.00289077/step Wall: 317.26, 0.00289077/step, 0.317343 hours remaining, 206.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 104800 768.8827 2084.8371 1983.6152 116.2570 -205746.6910 17618.5125 112.9731 0.0000 34356.9044 -148704.7088 300.0474 -183061.6133 -148611.4970 300.0202 -215.5193 -185.7339 559841.1398 -25.6231 -25.6732 PRESSURE: 104840 49.8845 21.072 37.2178 4.18381 153.301 177.222 70.4362 121.198 10.8355 GPRESSURE: 104840 52.2014 29.8607 115.584 38.9827 174.047 204.863 86.3677 95.0366 87.4898 PRESSAVG: 104840 -129.293 59.1474 3.25548 23.6682 20.1739 40.9463 73.6047 -24.1389 -10.8301 GPRESSAVG: 104840 -129.183 53.4313 14.5012 18.0727 17.1036 50.5689 59.6304 -34.6017 -6.2544 TIMING: 104840 CPU: 317.376, 0.00290516/step Wall: 317.376, 0.00290516/step, 0.318889 hours remaining, 206.316406 MB of memory in use. ENERGY: 104840 704.8146 2032.7771 2002.1624 112.3599 -205876.3162 17941.7465 119.4202 0.0000 34268.8923 -148694.1432 299.2788 -182963.0355 -148590.7710 299.9709 71.3404 104.5795 559608.4369 -39.9831 -39.4446 PRESSURE: 104880 232.484 -8.45201 11.0735 14.1663 -75.14 -138.398 -44.9442 -146.933 169.847 GPRESSURE: 104880 175.343 -12.5968 68.49 27.3687 -12.8646 -192.038 -8.55104 -130.477 264.715 PRESSAVG: 104880 29.1589 55.541 173.57 61.9556 46.4523 -18.7061 148.534 -45.0705 14.6507 GPRESSAVG: 104880 30.5311 68.3854 165.679 49.7246 48.1146 -30.6121 152.436 -38.183 12.764 TIMING: 104880 CPU: 317.493, 0.00291524/step Wall: 317.493, 0.00291524/step, 0.319964 hours remaining, 206.316406 MB of memory in use. ENERGY: 104880 736.3768 2101.1335 1971.1535 109.7677 -206097.3148 18035.1490 112.2780 0.0000 34401.3749 -148630.0814 300.4358 -183031.4563 -148533.8352 300.4667 109.0635 142.3978 558987.4623 30.0873 30.4699 PRESSURE: 104920 -57.1573 -128.024 -124.453 -82.0788 69.3054 5.83581 -177.031 15.5352 98.5602 GPRESSURE: 104920 -27.6473 -72.8053 -226.978 -15.0381 112.393 -6.29292 -111.102 6.57852 129.259 PRESSAVG: 104920 7.15586 -75.7316 3.69039 -40.3409 10.5359 -125.67 -50.9487 -131.468 -59.7735 GPRESSAVG: 104920 7.03453 -85.6478 6.18341 -30.178 8.77875 -123.87 -52.4891 -128.757 -57.2036 TIMING: 104920 CPU: 317.609, 0.00289951/step Wall: 317.609, 0.00289951/step, 0.318206 hours remaining, 206.316406 MB of memory in use. ENERGY: 104920 686.9261 2044.1364 1976.2293 104.1663 -205992.1636 17856.3924 116.3220 0.0000 34512.9376 -148695.0534 301.4101 -183207.9911 -148602.7025 301.3811 36.9028 71.3348 560135.9054 -14.0273 -13.7968 PRESSURE: 104960 -238.363 -260.953 57.0922 -139.472 -93.2226 154.081 -4.13643 128.574 8.25165 GPRESSURE: 104960 -215.312 -200.157 20.27 -120.642 -12.2742 204.091 -9.84144 18.0464 14.6043 PRESSAVG: 104960 -62.9671 -143.714 38.9558 -59.4475 65.4329 103.613 -22.4169 95.8729 83.9149 GPRESSAVG: 104960 -61.4856 -138.404 48.5426 -61.6596 71.1867 102.924 -27.8191 89.1826 77.364 TIMING: 104960 CPU: 317.725, 0.0029067/step Wall: 317.725, 0.0029067/step, 0.318962 hours remaining, 206.316406 MB of memory in use. ENERGY: 104960 765.6771 2061.6397 1976.7664 121.9663 -205804.9892 17736.3767 116.7676 0.0000 34294.6313 -148731.1641 299.5035 -183025.7955 -148635.9186 300.1573 -107.7781 -70.9938 559875.2412 28.7936 29.0217 PRESSURE: 105000 -175.089 2.90542 130.178 123.798 137.82 171.85 53.5983 134.604 273.877 GPRESSURE: 105000 -141.563 -57.9183 143.533 216.355 169.618 74.2012 -31.8897 241.984 312.246 PRESSAVG: 105000 -78.6521 -125.03 58.5223 5.0011 -7.55122 74.9523 -12.886 33.6261 178.084 GPRESSAVG: 105000 -78.1697 -130.646 46.7917 3.95627 -15.1956 72.7377 1.45742 40.3833 185.966 TIMING: 105000 CPU: 317.843, 0.0029411/step Wall: 317.843, 0.0029411/step, 0.322704 hours remaining, 206.316406 MB of memory in use. ENERGY: 105000 717.4594 2118.1038 1958.1998 114.5741 -205619.1400 17717.0700 111.5517 0.0000 34160.2532 -148721.9279 298.3300 -182882.1811 -148627.0261 300.2069 78.8694 113.4334 559572.4106 30.6270 30.8667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 105040 -50.3866 9.73 112.794 8.97679 136.541 126.911 63.6961 134.838 -254.905 GPRESSURE: 105040 22.2741 11.357 144.079 56.6139 167.506 90.9064 47.2712 82.8056 -252.371 PRESSAVG: 105040 -71.6723 27.7432 54.9719 93.5811 91.9923 66.7478 -13.0525 60.6831 -126.137 GPRESSAVG: 105040 -69.5019 24.7564 56.7342 100.752 92.5566 77.298 -23.252 62.4652 -129.568 TIMING: 105040 CPU: 318.005, 0.00406526/step Wall: 318.005, 0.00406525/step, 0.446003 hours remaining, 206.316406 MB of memory in use. ENERGY: 105040 677.3634 2083.0751 1978.1516 116.5126 -205687.0465 17694.7609 105.2842 0.0000 34342.4430 -148689.4556 299.9211 -183031.8987 -148592.4637 299.0887 -56.2502 -20.8636 560735.9346 -35.2725 -35.5046 PRESSURE: 105080 -306.156 -46.989 72.0256 -118.304 128.675 99.8345 106.544 152.368 -62.2183 GPRESSURE: 105080 -256.774 -23.4256 2.84155 -46.5418 122.29 102.66 226.265 136.744 -6.86921 PRESSAVG: 105080 -133.693 -6.68001 26.6451 -49.2396 114.149 13.9266 20.4498 51.8579 -34.9707 GPRESSAVG: 105080 -135.422 7.77218 25.603 -54.9254 114.72 10.4199 28.1841 53.0318 -33.892 TIMING: 105080 CPU: 318.121, 0.00288416/step Wall: 318.121, 0.00288417/step, 0.316393 hours remaining, 206.316406 MB of memory in use. ENERGY: 105080 740.7732 2057.2160 1962.9924 110.4155 -205776.5445 17823.1672 114.0323 0.0000 34249.1078 -148718.8401 299.1060 -182967.9479 -148624.0906 299.8916 -79.9000 -47.1178 559429.2808 -18.1715 -18.1978 PRESSURE: 105120 188.06 215.859 -8.13902 99.8634 222.03 114.87 37.8779 42.9235 -59.0359 GPRESSURE: 105120 207.483 249.476 -85.9869 51.9914 242.438 252.756 51.0669 -59.9314 1.89523 PRESSAVG: 105120 -56.667 150.604 -24.8897 58.4596 133.665 96.1436 9.36317 87.1351 -78.8243 GPRESSAVG: 105120 -57.6907 144.042 -30.2562 61.9608 133.919 106.834 9.97418 81.1758 -77.8705 TIMING: 105120 CPU: 318.237, 0.00291168/step Wall: 318.237, 0.00291168/step, 0.319379 hours remaining, 206.316406 MB of memory in use. ENERGY: 105120 683.6389 2016.8836 1983.1700 114.6731 -205854.2597 18017.3309 120.6807 0.0000 34226.1454 -148691.7371 298.9054 -182917.8825 -148595.1839 299.8341 117.0179 150.6052 559194.4233 -0.6089 -0.5473 PRESSURE: 105160 45.984 -43.5514 102.919 -119.473 42.9703 -266.871 148.682 -334.097 109.024 GPRESSURE: 105160 -15.2236 -74.0893 98.5568 -30.3843 123.696 -158.901 145.021 -316.593 195.237 PRESSAVG: 105160 28.155 116.156 48.7706 -0.569157 -47.7667 -19.3317 120.765 -87.7734 0.401867 GPRESSAVG: 105160 26.3028 126.809 47.6571 -10.5739 -44.1671 -23.1261 117.808 -95.0848 -0.799596 TIMING: 105160 CPU: 318.355, 0.00294613/step Wall: 318.355, 0.00294613/step, 0.323125 hours remaining, 206.316406 MB of memory in use. ENERGY: 105160 756.4868 2054.9845 1963.0162 113.5399 -205803.9244 18059.2570 115.5637 0.0000 34174.4099 -148566.6665 298.4536 -182741.0763 -148469.4768 299.5115 65.9928 101.2365 559255.2853 -6.4033 -6.2213 PRESSURE: 105200 192.031 50.1678 128.931 0.655934 -399.656 4.64786 143.038 -136.614 -411.375 GPRESSURE: 105200 192.565 48.7412 47.7862 19.5707 -309.718 57.309 211.042 -157.368 -403.8 PRESSAVG: 105200 125.097 5.71349 -5.15135 -38.0296 -106.61 2.34929 17.0299 -109.924 -8.28356 GPRESSAVG: 105200 125.297 -3.59606 0.780517 -26.468 -108.795 -12.9979 26.8087 -105.709 -7.89418 TIMING: 105200 CPU: 318.472, 0.00292982/step Wall: 318.472, 0.00292982/step, 0.321304 hours remaining, 206.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105200 718.9688 2020.2328 1988.7343 102.9998 -205733.1185 17675.1952 116.6585 0.0000 34408.4520 -148701.8770 300.4976 -183110.3290 -148605.2411 300.2800 -206.3335 -173.6510 558590.9273 3.4011 2.8693 PRESSURE: 105240 13.7816 85.1287 -137.176 62.3645 -17.6552 -236.654 -107.909 -289.271 -227.457 GPRESSURE: 105240 21.7854 117.813 -221.099 101.172 51.9364 -196.857 -69.6096 -280.708 -198.491 PRESSAVG: 105240 41.1638 54.2419 -31.8126 15.4495 -98.6799 -57.0393 -11.3933 -170.967 -158.714 GPRESSAVG: 105240 39.5164 53.2184 -32.2133 12.6989 -97.5622 -46.3598 -18.0847 -175.631 -159.829 TIMING: 105240 CPU: 318.588, 0.00289611/step Wall: 318.588, 0.00289611/step, 0.317575 hours remaining, 206.316406 MB of memory in use. ENERGY: 105240 744.2712 2077.8041 1938.9800 118.3315 -205870.7022 18030.5887 116.5241 0.0000 34161.7951 -148682.4075 298.3435 -182844.2027 -148584.2133 299.4187 -77.1103 -41.5898 557876.9844 -72.0768 -72.6249 PRESSURE: 105280 27.9098 -109.027 -78.6239 -115.409 -193.569 -243.801 5.03012 -154.057 -125.753 GPRESSURE: 105280 35.507 -246.58 -120.747 -55.8264 -172.897 -275.953 41.3381 -208.14 -55.6324 PRESSAVG: 105280 27.2584 -20.7903 -24.3347 -37.8016 -12.3684 -208.647 28.5209 -183.401 -83.5163 GPRESSAVG: 105280 34.0226 -22.0835 -21.9141 -31.4204 -14.2442 -214.564 18.178 -177.391 -88.4977 TIMING: 105280 CPU: 318.706, 0.00294293/step Wall: 318.706, 0.00294294/step, 0.322677 hours remaining, 206.316406 MB of memory in use. ENERGY: 105280 741.9621 2057.4860 1983.4355 117.8826 -205725.7429 17682.3658 107.2628 0.0000 34334.6195 -148700.7284 299.8528 -183035.3480 -148587.9746 298.8825 -97.1376 -64.3407 557353.2519 -22.8755 -22.9064 PRESSURE: 105320 -130.489 52.8196 98.4505 75.2364 -245.081 -46.4124 177.838 115.77 -75.8617 GPRESSURE: 105320 -99.2851 127.639 106.158 90.5287 -202.935 -103.611 211.631 139.372 -52.1371 PRESSAVG: 105320 -12.6133 -53.4866 -19.1363 -40.9806 -102.399 -61.5189 70.1597 65.128 104.929 GPRESSAVG: 105320 -16.4503 -53.0326 -8.03844 -47.988 -105.516 -51.5009 79.4383 60.3455 112.843 TIMING: 105320 CPU: 318.826, 0.00299692/step Wall: 318.826, 0.00299692/step, 0.328562 hours remaining, 206.316406 MB of memory in use. ENERGY: 105320 717.6582 2056.1800 1974.3669 114.5913 -205750.2136 17655.0458 109.6972 0.0000 34390.5130 -148732.1613 300.3409 -183122.6743 -148639.1672 300.3482 -150.4770 -118.1191 556549.3952 -3.3609 -3.0409 PRESSURE: 105360 -47.9756 65.0683 135.576 69.0849 44.985 -128.922 206.304 30.4359 14.329 GPRESSURE: 105360 -88.466 125.408 184.983 78.7564 81.1256 -7.2379 232.684 -49.3762 126.183 PRESSAVG: 105360 25.8648 78.055 15.8003 94.0807 -33.1037 -36.6377 76.794 127.307 -83.3154 GPRESSAVG: 105360 27.7295 76.1913 9.39724 99.1857 -33.6079 -36.4676 73.3814 123.756 -84.7387 TIMING: 105360 CPU: 318.943, 0.00293651/step Wall: 318.943, 0.0029365/step, 0.321906 hours remaining, 206.316406 MB of memory in use. ENERGY: 105360 729.3585 2050.6095 1978.4086 117.5664 -205743.6108 17864.4582 122.8789 0.0000 34169.1512 -148711.1795 298.4077 -182880.3307 -148617.3518 300.0477 3.7795 39.6141 556636.5002 -30.1847 -30.2057 PRESSURE: 105400 -18.1268 188.066 37.0578 109.127 -16.5845 11.8423 114.187 104.164 204.285 GPRESSURE: 105400 -0.572321 147.709 29.6754 156.757 31.6762 -3.78785 86.8671 50.6498 246.062 PRESSAVG: 105400 -88.9643 138.846 -35.7049 107.326 -88.1983 -28.3858 34.6218 105.362 138.441 GPRESSAVG: 105400 -94.0694 137.788 -39.7305 99.8006 -87.3511 -28.2706 42.3519 113.118 143.191 TIMING: 105400 CPU: 319.062, 0.00295885/step Wall: 319.062, 0.00295885/step, 0.324323 hours remaining, 206.316406 MB of memory in use. ENERGY: 105400 721.7047 2039.1042 1973.1643 120.8666 -205899.2429 17899.1192 117.6596 0.0000 34244.3290 -148783.2952 299.0642 -183027.6242 -148687.1345 299.4373 56.5246 92.3886 557311.2309 -12.9073 -12.7431 PRESSURE: 105440 -135.655 149.19 30.7881 -2.46973 -161.353 62.8429 34.908 8.90958 95.2628 GPRESSURE: 105440 -131.977 133.617 26.5123 80.8309 -155.552 45.9152 0.487668 -33.4272 183.313 PRESSAVG: 105440 0.728374 50.7768 80.5024 -76.9571 -150.003 104.211 122.841 141.362 153.131 GPRESSAVG: 105440 7.0049 51.8425 72.685 -71.3101 -153.873 107.859 118.835 131.981 149.046 TIMING: 105440 CPU: 319.178, 0.00290181/step Wall: 319.178, 0.00290182/step, 0.318039 hours remaining, 206.316406 MB of memory in use. ENERGY: 105440 740.8183 2065.8439 1986.4785 113.0927 -205742.6237 17696.4540 126.1873 0.0000 34228.9605 -148784.7885 298.9300 -183013.7489 -148695.7556 300.0370 -67.2484 -34.7389 556827.8763 1.2856 0.7262 PRESSURE: 105480 -84.5536 -17.1327 -87.9509 -114.227 -254.483 -61.2439 -92.7268 -210.57 17.6126 GPRESSURE: 105480 -55.1662 25.517 -131.052 -178.468 -194.75 2.42493 4.13284 -265.147 25.6139 PRESSAVG: 105480 -163.965 200.061 -0.460492 75.5921 -0.406488 105.127 -0.196578 -21.8203 284.57 GPRESSAVG: 105480 -172.417 207.625 8.31732 74.6004 11.2997 98.2265 -1.00995 -13.6542 282.153 TIMING: 105480 CPU: 319.295, 0.00294365/step Wall: 319.295, 0.00294365/step, 0.322592 hours remaining, 206.316406 MB of memory in use. ENERGY: 105480 714.1008 2052.1061 1979.9800 98.8490 -205863.7424 17598.4044 120.1005 0.0000 34481.5654 -148818.6361 301.1361 -183300.2015 -148720.5414 301.1242 -107.1412 -74.7675 557013.6443 40.0663 40.3451 PRESSURE: 105520 -20.878 120.735 61.0949 100.343 -101.218 123.64 124.972 -46.7625 -13.406 GPRESSURE: 105520 89.078 46.3498 66.796 30.0914 -62.1242 143.381 122.702 -33.1495 -51.3926 PRESSAVG: 105520 -32.169 17.6671 0.133153 -26.5095 -83.4556 122.883 29.2909 -39.2844 150.577 GPRESSAVG: 105520 -25.8727 7.00111 0.60257 -26.556 -89.6235 121.394 25.4518 -46.9903 150.67 TIMING: 105520 CPU: 319.415, 0.00299809/step Wall: 319.415, 0.00299809/step, 0.328524 hours remaining, 206.574219 MB of memory in use. ENERGY: 105520 750.4252 2048.0206 2012.1265 112.1876 -206148.6384 18036.8125 118.6689 0.0000 34273.5933 -148796.8037 299.3198 -183070.3970 -148696.7765 299.9820 -45.1672 -8.1463 556906.6716 11.6507 11.7246 PRESSURE: 105560 97.9556 24.0747 12.8581 3.09985 -51.8805 -109.067 111.766 -160.581 -12.6702 GPRESSURE: 105560 102.54 66.1211 29.8988 20.3715 -1.51584 -80.9485 44.4059 -207.269 16.5081 PRESSAVG: 105560 57.7229 40.159 -62.4781 17.6741 13.0338 76.0138 34.8499 -50.9464 -52.0635 GPRESSAVG: 105560 56.9849 40.2731 -58.4818 12.3646 13.9064 85.2976 32.7718 -43.8903 -53.6059 TIMING: 105560 CPU: 319.534, 0.0029693/step Wall: 319.534, 0.0029693/step, 0.325337 hours remaining, 206.574219 MB of memory in use. ENERGY: 105560 730.0862 2059.0268 1959.5639 112.5040 -206095.4589 18013.5867 109.3700 0.0000 34214.4974 -148896.8239 298.8037 -183111.3213 -148793.9240 299.3080 11.1350 39.1775 557515.5207 6.2311 5.7618 PRESSURE: 105600 5.07884 -110.093 128.011 -78.0826 120.429 -23.2263 153.661 70.9148 126.707 GPRESSURE: 105600 37.8529 -57.3029 110.591 -174.923 179.725 -28.2255 168.64 84.1494 123.56 PRESSAVG: 105600 76.1329 -79.8742 -14.6325 -79.241 -39.2173 -38.1285 59.5819 -7.08076 26.816 GPRESSAVG: 105600 76.1184 -79.991 -14.7718 -77.6967 -36.248 -49.0364 56.1982 1.86993 22.4618 TIMING: 105600 CPU: 319.652, 0.00294255/step Wall: 319.652, 0.00294255/step, 0.322373 hours remaining, 206.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 105600 773.0074 2057.0338 1976.3927 103.8430 -205947.9300 17931.0204 108.2514 0.0000 34100.3135 -148898.0677 297.8065 -182998.3812 -148799.6500 299.0233 84.0718 113.7125 556417.4425 21.2439 20.7774 PRESSURE: 105640 59.3436 -23.7707 110.229 33.3258 46.8653 -250.55 95.4909 -128.384 -34.1499 GPRESSURE: 105640 84.6998 54.264 143.873 79.7862 85.0882 -290.674 18.3657 -162.853 5.41562 PRESSAVG: 105640 67.762 -87.0929 52.3933 -33.9382 11.6201 -161.279 52.8316 -47.881 -150.507 GPRESSAVG: 105640 71.0867 -85.5442 53.6872 -32.6157 7.24276 -154.656 50.9243 -54.0675 -149.343 TIMING: 105640 CPU: 319.77, 0.00294223/step Wall: 319.77, 0.00294223/step, 0.322305 hours remaining, 206.574219 MB of memory in use. ENERGY: 105640 714.1216 2052.7755 1964.2990 126.1998 -206162.5993 17861.7475 109.5041 0.0000 34506.5352 -148827.4165 301.3542 -183333.9517 -148723.5676 300.7186 24.0197 58.4012 556219.0866 -23.7081 -23.6711 PRESSURE: 105680 98.5067 -84.2116 45.3683 -27.3619 -12.9333 -262.309 45.7031 -50.9027 -81.5646 GPRESSURE: 105680 116.321 -109.439 84.937 -11.4897 -5.11084 -226.967 28.9374 -16.3097 -9.57091 PRESSAVG: 105680 -33.631 -69.5029 127.047 -18.1132 45.1174 -117.744 95.8744 44.0378 65.4592 GPRESSAVG: 105680 -38.3102 -74.5954 130.85 -20.4553 43.1541 -123.396 93.1985 46.5564 72.4394 TIMING: 105680 CPU: 319.887, 0.00293945/step Wall: 319.887, 0.00293945/step, 0.321968 hours remaining, 206.574219 MB of memory in use. ENERGY: 105680 747.1246 2079.6700 1977.2088 111.9820 -206300.3148 17799.0874 129.7766 0.0000 34590.8875 -148864.5778 302.0908 -183455.4653 -148771.0640 301.1130 1.3363 33.8797 557035.5334 25.6485 25.7611 PRESSURE: 105720 -246.698 39.3156 129.62 88.2987 43.9971 -172.136 182.689 106.98 220.066 GPRESSURE: 105720 -198.151 -11.7719 147.771 144.865 76.3332 -151.207 165.083 131.813 229.464 PRESSAVG: 105720 -30.1007 -47.1554 -21.3266 3.03862 -137.931 -183.433 8.53208 71.4165 99.9521 GPRESSAVG: 105720 -26.9 -40.7465 -38.0169 5.25778 -139.818 -178.341 23.3765 68.4251 98.778 TIMING: 105720 CPU: 320.004, 0.00292907/step Wall: 320.004, 0.00292907/step, 0.320798 hours remaining, 206.574219 MB of memory in use. ENERGY: 105720 674.9422 2088.8633 1961.8668 108.5007 -205749.1313 17616.0334 122.2663 0.0000 34421.4321 -148755.2266 300.6109 -183176.6586 -148649.7046 300.1415 5.7882 35.8822 557614.3109 -22.6933 -22.6467 PRESSURE: 105760 69.8754 -128.609 -136.336 -61.0071 138.831 -300.712 24.0338 -65.2622 94.5613 GPRESSURE: 105760 89.6067 -121.446 -234.571 -98.0007 175.861 -324.977 143.087 -51.1716 140.157 PRESSAVG: 105760 -150.08 -31.1455 63.2323 29.187 0.197877 -162.422 160.68 90.3856 183.588 GPRESSAVG: 105760 -155.41 -34.9508 64.3818 41.0618 6.16399 -154.717 153.039 82.6302 182.366 TIMING: 105760 CPU: 320.12, 0.00289773/step Wall: 320.12, 0.00289773/step, 0.317334 hours remaining, 206.574219 MB of memory in use. ENERGY: 105760 691.9831 2084.7919 1963.2732 115.7413 -205490.7026 17497.3449 117.0147 0.0000 34302.4176 -148718.1360 299.5715 -183020.5535 -148621.5264 300.3639 101.0892 135.2084 556837.1087 11.2351 11.0397 PRESSURE: 105800 -44.7212 -217.162 -162.159 -158.49 213.962 47.3223 49.2008 264.663 -122.885 GPRESSURE: 105800 -24.8549 -218.097 -165.274 -169.264 239.047 -22.7995 23.5445 333.064 -62.6656 PRESSAVG: 105800 -92.5209 -100.466 -180.355 -35.2236 70.9109 -110.851 29.5655 116.242 -38.6991 GPRESSAVG: 105800 -90.5143 -100.003 -172.576 -43.3575 69.8803 -120.226 29.8846 124.087 -39.9165 TIMING: 105800 CPU: 320.237, 0.00291927/step Wall: 320.237, 0.00291927/step, 0.31966 hours remaining, 206.574219 MB of memory in use. ENERGY: 105800 750.2025 2026.9684 1989.0307 126.1847 -205874.1334 17904.0345 112.1306 0.0000 34331.0218 -148634.5601 299.8214 -182965.5819 -148541.7190 299.5665 15.4519 50.5087 557421.2947 -20.1030 -20.1835 PRESSURE: 105840 230.884 -63.9969 -111.821 -48.9587 277.357 -88.6229 -1.47656 120.225 121.636 GPRESSURE: 105840 266.838 -61.3858 -72.1691 23.0485 279.066 -123.883 107.972 156.615 189.899 PRESSAVG: 105840 133.2 -143.908 -109.526 -103.335 -50.2277 -171.245 53.8642 56.8114 -91.8809 GPRESSAVG: 105840 130.433 -137.739 -104.615 -114.812 -48.2762 -173.797 50.435 56.7255 -90.6697 TIMING: 105840 CPU: 320.354, 0.00293654/step Wall: 320.354, 0.00293654/step, 0.321518 hours remaining, 206.574219 MB of memory in use. ENERGY: 105840 713.3221 2054.5449 1968.5731 113.9705 -206073.1695 18113.6459 110.8670 0.0000 34295.7005 -148702.5457 299.5129 -182998.2462 -148612.7623 299.9988 209.9590 245.2677 557144.6821 -2.9694 -2.8377 PRESSURE: 105880 9.1879 21.153 -23.5329 2.5695 68.5714 -131.349 -75.1106 29.3004 275.572 GPRESSURE: 105880 86.7517 -37.5592 -51.9883 20.983 76.9365 -126.015 -11.5134 59.0705 292.045 PRESSAVG: 105880 -80.9201 4.56489 49.1756 -6.70659 60.4143 -70.4901 88.2643 118.458 -91.8946 GPRESSAVG: 105880 -74.9392 9.6379 43.488 2.04084 53.9961 -70.0727 99.0229 122.706 -90.5644 TIMING: 105880 CPU: 320.47, 0.00289397/step Wall: 320.47, 0.00289397/step, 0.316826 hours remaining, 206.574219 MB of memory in use. ENERGY: 105880 686.0897 2087.3773 1985.1929 114.8918 -206016.3393 17928.7941 113.3406 0.0000 34396.2429 -148704.4101 300.3909 -183100.6530 -148605.9242 299.5106 117.7772 151.9111 556656.6706 -37.4668 -37.1692 PRESSURE: 105920 -243.37 81.9828 187.07 -1.44805 -110.276 -22.8885 43.9011 -18.0231 -58.012 GPRESSURE: 105920 -218.496 124.191 222.745 18.3842 -32.1685 -98.1746 59.6908 -39.5463 -64.0515 PRESSAVG: 105920 -67.8727 122.951 158.953 77.0073 -47.1636 -25.4295 31.1865 64.004 136.271 GPRESSAVG: 105920 -67.5199 117.264 166.253 69.3996 -43.33 -22.4719 16.5463 58.8942 130.691 TIMING: 105920 CPU: 320.585, 0.00288346/step Wall: 320.585, 0.00288346/step, 0.315643 hours remaining, 206.574219 MB of memory in use. ENERGY: 105920 717.7108 2073.6750 1954.5663 122.5000 -205274.3249 17372.9798 122.3030 0.0000 34260.6364 -148649.9535 299.2067 -182910.5899 -148554.1958 299.7760 -137.2194 -104.9053 557056.0945 7.0782 6.6137 PRESSURE: 105960 217.928 39.9675 158.709 1.5469 -267.181 304.611 150.841 202.579 151.55 GPRESSURE: 105960 228.929 -22.4362 112.031 -6.50443 -231.013 240.027 216.518 174.999 208.327 PRESSAVG: 105960 -40.6737 -6.39716 98.1955 -71.3814 6.06406 47.5529 34.5944 -11.0115 -2.38957 GPRESSAVG: 105960 -41.9822 -5.433 96.4913 -62.1632 -0.0386462 45.1843 40.6807 -16.5325 5.07436 TIMING: 105960 CPU: 320.701, 0.00289777/step Wall: 320.701, 0.00289777/step, 0.317177 hours remaining, 206.574219 MB of memory in use. ENERGY: 105960 731.2156 2061.5432 1959.9971 122.8123 -206008.5478 17840.7532 121.2884 0.0000 34486.0739 -148684.8640 301.1755 -183170.9380 -148586.2482 300.4950 34.0987 68.7476 556443.6203 -12.3331 -12.3155 PRESSURE: 106000 76.6826 -79.7596 -11.5142 -102.178 -78.3799 34.7604 11.1605 -38.777 -415.87 GPRESSURE: 106000 64.0573 -84.1356 77.4225 -109.286 -4.78745 25.6534 15.4836 -89.7184 -378.498 PRESSAVG: 106000 90.1833 -30.7404 -85.4408 -56.7607 -42.4682 177.812 -75.3703 83.5758 -10.2643 GPRESSAVG: 106000 91.0801 -24.39 -93.8017 -61.7673 -38.8705 175.093 -67.9074 87.7113 -14.7087 TIMING: 106000 CPU: 320.818, 0.00291316/step Wall: 320.818, 0.00291316/step, 0.318829 hours remaining, 206.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106000 724.1722 1997.9066 1961.3260 117.8104 -205498.0667 17585.9266 114.1393 0.0000 34276.3123 -148720.4734 299.3436 -182996.7857 -148629.6651 300.6889 -139.1891 -106.4093 557445.2598 12.4836 12.5003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE Equilibration.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 -96.2147 -84.2012 -42.7715 -79.8834 170.481 275.807 -24.7987 118.301 -80.3088 GPRESSURE: 106040 -88.0758 -48.3901 -10.5552 -56.0445 207.868 299.308 -55.7381 88.9645 -27.7148 PRESSAVG: 106040 24.5539 -101.133 60.8652 -123.334 40.7083 179.434 73.7572 70.633 -14.5513 GPRESSAVG: 106040 17.2188 -112.076 63.2109 -124.601 44.9482 189.213 67.6317 63.9806 -12.9681 TIMING: 106040 CPU: 320.95, 0.00331022/step Wall: 320.95, 0.00331022/step, 0.362248 hours remaining, 206.574219 MB of memory in use. ENERGY: 106040 752.0587 2003.8973 1979.0077 119.2171 -206025.9976 17869.3771 111.6792 0.0000 34484.7029 -148706.0576 301.1635 -183190.7605 -148604.4704 300.0865 -2.0142 30.6926 556890.8699 16.9036 16.3996 PRESSURE: 106080 182.795 -42.5928 187.464 10.1546 -33.8852 118.424 169.874 -140.27 -46.5321 GPRESSURE: 106080 174.547 -37.5078 63.1192 -0.844329 19.4058 134.893 173.183 -109.964 5.992 PRESSAVG: 106080 7.86875 -5.29926 108.994 36.4572 149.77 161.103 111.978 -40.7939 106.994 GPRESSAVG: 106080 9.11851 -3.03978 98.3747 41.5291 145.937 156.491 119.339 -38.4736 110.296 TIMING: 106080 CPU: 321.066, 0.00289529/step Wall: 321.066, 0.00289529/step, 0.316809 hours remaining, 206.574219 MB of memory in use. ENERGY: 106080 721.0009 2054.2404 1966.8927 98.7350 -205731.3273 17881.2169 113.6059 0.0000 34176.1213 -148719.5142 298.4686 -182895.6355 -148622.2840 300.0762 34.1259 66.6483 557018.5236 88.2111 88.4505 PRESSURE: 106120 -376.742 -39.8381 47.5794 -24.5767 -67.2472 -9.80148 -41.5547 -233.496 -209.597 GPRESSURE: 106120 -350.324 17.2748 -38.2546 -110.295 -26.5562 27.8213 0.97175 -223.353 -163.597 PRESSAVG: 106120 -27.6811 -78.964 -4.72944 -33.9735 -71.1583 148.432 -38.4911 -97.2609 70.3513 GPRESSAVG: 106120 -28.229 -73.6793 1.93859 -38.2916 -70.6957 136.891 -42.8646 -90.3937 70.8318 TIMING: 106120 CPU: 321.183, 0.00291814/step Wall: 321.183, 0.00291814/step, 0.319277 hours remaining, 206.574219 MB of memory in use. ENERGY: 106120 723.9768 2063.8759 1979.6041 112.6296 -205490.0262 17583.6981 129.2997 0.0000 34203.0764 -148693.8656 298.7040 -182896.9420 -148603.4141 299.1453 -217.8622 -180.1589 557644.5132 -9.4960 -9.3643 PRESSURE: 106160 -46.9381 33.5694 29.148 37.2729 -3.93319 213.146 -86.542 68.0582 -135.354 GPRESSURE: 106160 -26.9817 63.7301 25.1073 -7.82395 23.4934 179.706 -43.2338 0.772152 -83.2207 PRESSAVG: 106160 -92.2359 -78.66 106.837 -69.8839 102.488 106.058 -20.8794 -78.9255 -17.8334 GPRESSAVG: 106160 -88.8569 -87.1493 108.196 -74.2636 103.558 112.272 -21.9186 -77.4516 -22.8676 TIMING: 106160 CPU: 321.3, 0.00293028/step Wall: 321.3, 0.00293028/step, 0.320572 hours remaining, 206.574219 MB of memory in use. ENERGY: 106160 736.6624 2030.7765 1969.4216 110.9470 -205692.8183 17675.5017 120.5065 0.0000 34350.5897 -148698.4128 299.9922 -183049.0026 -148597.3537 299.3135 -62.0752 -28.9030 557379.8302 -2.5272 -2.7221 PRESSURE: 106200 -143.907 -86.0594 9.10552 -131.427 -358.198 -141.625 11.8036 -213.743 24.8588 GPRESSURE: 106200 -97.8385 -30.9997 101.334 -136.213 -298.212 -114.388 15.7077 -194.672 9.72179 PRESSAVG: 106200 43.822 -16.3818 27.0281 -35.4214 -68.3558 -34.0316 -14.4421 -140.662 77.3898 GPRESSAVG: 106200 47.6374 -15.0399 20.0896 -33.9913 -71.4365 -40.5341 -8.11702 -138.212 77.3637 TIMING: 106200 CPU: 321.417, 0.00291755/step Wall: 321.417, 0.00291755/step, 0.319147 hours remaining, 206.574219 MB of memory in use. ENERGY: 106200 725.3485 2092.7439 1976.2690 113.4945 -205463.6662 17461.8833 124.1163 0.0000 34331.9856 -148637.8251 299.8298 -182969.8107 -148545.0393 300.2400 -159.0821 -128.7763 558203.7484 17.6187 17.8549 PRESSURE: 106240 -176.065 -85.7657 -149.526 -86.6356 -110.223 6.92986 -104.47 -77.2109 -67.2153 GPRESSURE: 106240 -133.008 -118.427 -80.0501 -13.0616 -140.105 30.1164 -133.569 -145.348 18.586 PRESSAVG: 106240 -42.288 -44.5201 51.8241 -78.2907 -214.617 -32.6087 71.1403 -90.7936 146.112 GPRESSAVG: 106240 -45.1753 -44.9363 65.5339 -75.2294 -215.454 -22.7512 62.0037 -94.0688 148.036 TIMING: 106240 CPU: 321.533, 0.00290164/step Wall: 321.533, 0.00290164/step, 0.317375 hours remaining, 206.574219 MB of memory in use. ENERGY: 106240 716.2379 2053.3959 1986.2278 119.8866 -205723.0523 17630.0855 117.7994 0.0000 34437.4464 -148661.9729 300.7508 -183099.4193 -148566.4975 300.3219 -117.8345 -84.8423 558147.2614 -36.9311 -37.5311 PRESSURE: 106280 -28.5926 -102.183 0.24778 -85.559 107.077 111.243 41.1592 -11.2647 84.7269 GPRESSURE: 106280 69.6967 -94.9579 74.6115 -1.34702 75.9259 128.531 30.3704 -18.7956 108.237 PRESSAVG: 106280 -139.933 -62.5002 -49.9875 -46.3324 -0.6206 -62.8082 5.4053 -174.707 30.9681 GPRESSAVG: 106280 -140.184 -61.6887 -61.9292 -46.4524 -2.76659 -66.168 15.8463 -182.593 33.6385 TIMING: 106280 CPU: 321.648, 0.00288159/step Wall: 321.648, 0.00288159/step, 0.31515 hours remaining, 206.574219 MB of memory in use. ENERGY: 106280 750.7643 2090.8420 1963.2472 109.0884 -205905.7874 17920.6292 121.8782 0.0000 34292.5238 -148656.8142 299.4851 -182949.3380 -148556.0890 299.7455 54.4039 84.6198 558681.6599 -36.5283 -36.4374 PRESSURE: 106320 -0.26939 39.477 39.564 56.7916 -272.937 125.45 23.2848 27.3213 -93.0289 GPRESSURE: 106320 -2.42434 -98.5745 -61.9646 65.5962 -228.149 71.5546 -22.0284 14.8608 -49.2777 PRESSAVG: 106320 -10.5647 -21.3213 -37.1698 -3.29122 -45.0522 118.211 -32.0266 9.91804 72.3534 GPRESSAVG: 106320 -15.402 -15.523 -35.5824 -9.42479 -34.8324 125.361 -36.4281 16.6228 66.6835 TIMING: 106320 CPU: 321.765, 0.00291474/step Wall: 321.765, 0.00291474/step, 0.318743 hours remaining, 206.574219 MB of memory in use. ENERGY: 106320 748.6203 2083.0580 1987.2873 119.6114 -205753.5492 17595.4893 119.8850 0.0000 34501.7165 -148597.8814 301.3121 -183099.5979 -148498.1907 299.6425 -122.0783 -93.2838 558041.0382 5.5788 5.4830 PRESSURE: 106360 -227.698 -35.1237 -47.448 -13.0402 -78.8975 -42.6895 -67.1382 -148.131 -320.477 GPRESSURE: 106360 -187.979 -40.9625 -56.4313 -38.8559 -52.9239 3.42926 -14.9311 -30.3059 -287.252 PRESSAVG: 106360 -38.6063 -35.849 -1.26819 -11.5156 -58.9621 31.2369 -19.1639 -66.3915 -21.9304 GPRESSAVG: 106360 -40.6664 -34.8446 -9.06219 -4.86801 -61.0673 28.931 -11.7359 -66.3327 -18.4202 TIMING: 106360 CPU: 321.882, 0.00292595/step Wall: 321.882, 0.00292595/step, 0.319936 hours remaining, 206.574219 MB of memory in use. ENERGY: 106360 708.9585 2039.7933 1975.9721 121.9856 -205301.3609 17585.1895 123.9936 0.0000 34132.1177 -148613.3506 298.0843 -182745.4682 -148517.1892 300.3098 -209.0240 -176.0517 558630.4132 -39.8329 -40.0513 PRESSURE: 106400 -52.9862 -41.3463 -71.7524 -72.9327 -50.1196 123.463 -105.349 51.3569 -537.612 GPRESSURE: 106400 0.246597 -69.8437 -20.3936 -41.8619 -1.21541 134.51 -169.457 61.4287 -539.533 PRESSAVG: 106400 90.0778 -83.4156 -38.9014 -85.9944 47.4507 116.297 -65.6117 8.50451 -99.3985 GPRESSAVG: 106400 93.6885 -94.2144 -30.9626 -84.6838 43.0786 118.7 -78.5103 6.78142 -98.4911 TIMING: 106400 CPU: 321.999, 0.00292984/step Wall: 321.999, 0.00292984/step, 0.320329 hours remaining, 206.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106400 758.5389 2061.4101 1974.6341 112.0073 -205843.8646 17747.3108 124.4692 0.0000 34378.2126 -148687.2817 300.2335 -183065.4943 -148590.5994 299.5951 -213.5725 -180.1672 557981.5709 12.7100 12.7587 PRESSURE: 106440 -67.2349 -81.1387 7.84684 -126.319 -41.16 26.3826 34.4577 60.5428 -1.60449 GPRESSURE: 106440 5.9706 3.68922 59.3866 -140.778 -20.1934 84.4038 0.045337 35.7009 4.26709 PRESSAVG: 106440 51.6225 -28.1549 -8.77155 -67.8118 24.2587 91.1554 -27.3313 76.0808 -68.7822 GPRESSAVG: 106440 57.35 -19.2116 -8.28304 -68.5213 18.5796 85.4323 -25.0531 79.747 -68.1911 TIMING: 106440 CPU: 322.116, 0.00291704/step Wall: 322.116, 0.00291704/step, 0.318897 hours remaining, 206.574219 MB of memory in use. ENERGY: 106440 707.2016 2136.2348 1967.6965 109.5940 -205759.6798 17798.1715 119.8385 0.0000 34271.8817 -148649.0612 299.3049 -182920.9429 -148552.3103 299.6491 -36.6665 -3.3186 558307.6510 2.3664 2.5795 PRESSURE: 106480 -159.944 123.058 -248.18 74.7912 -237.16 -95.8971 -161.945 67.2932 -230.645 GPRESSURE: 106480 -141.492 235.758 -198.681 58.0198 -220.389 -161.8 -175.5 175.861 -174.67 PRESSAVG: 106480 -19.3412 -6.11909 -48.0951 -61.1744 -2.67818 -82.9811 -4.29235 22.8629 -18.1213 GPRESSAVG: 106480 -21.9141 -11.1553 -40.9759 -55.86 1.288 -84.0817 -1.62103 25.2422 -20.0356 TIMING: 106480 CPU: 322.234, 0.00294971/step Wall: 322.234, 0.00294972/step, 0.322437 hours remaining, 206.574219 MB of memory in use. ENERGY: 106480 722.6469 2097.3372 2001.5804 122.8847 -205426.4048 17543.0124 111.5255 0.0000 34179.6227 -148647.7951 298.4991 -182827.4178 -148561.6027 300.2891 -209.2496 -178.8507 559645.0182 -13.3802 -13.5539 PRESSURE: 106520 64.3854 -107.771 123.429 -71.3765 -245.979 -173.495 183.593 -64.7424 305.464 GPRESSURE: 106520 86.2991 -91.8509 105.411 -122.984 -224.306 -179.508 106.669 3.00218 370.238 PRESSAVG: 106520 -48.4694 17.0803 -35.4455 5.62006 -131.753 -62.0814 40.4559 68.975 179.382 GPRESSAVG: 106520 -55.5543 17.5593 -35.4437 -5.53481 -126.595 -61.053 44.0658 58.4359 181.329 TIMING: 106520 CPU: 322.348, 0.00286724/step Wall: 322.348, 0.00286724/step, 0.313389 hours remaining, 206.574219 MB of memory in use. ENERGY: 106520 765.2567 2020.1786 1992.7205 116.3537 -205913.5566 17914.5269 115.2529 0.0000 34272.7027 -148716.5647 299.3120 -182989.2674 -148615.8340 299.6798 41.2901 77.4106 558599.0510 -0.2801 -0.2737 PRESSURE: 106560 -412.582 -95.5427 -243.767 -100.53 100.018 -169.595 -118.321 -32.7413 -58.1562 GPRESSURE: 106560 -297.022 -129.69 -188.533 -119.976 99.06 -188.063 -122.13 -23.296 -61.2623 PRESSAVG: 106560 -125.954 -34.8068 -15.0244 -12.5944 -37.3164 -113.733 92.7083 14.3315 172.2 GPRESSAVG: 106560 -117.164 -35.0603 -21.9784 -5.43685 -39.3759 -110.582 90.6407 17.4983 165.632 TIMING: 106560 CPU: 322.464, 0.00288969/step Wall: 322.464, 0.00288969/step, 0.315811 hours remaining, 206.574219 MB of memory in use. ENERGY: 106560 747.3006 2028.3565 1976.3898 109.1648 -205780.2623 17762.3624 113.2031 0.0000 34344.1759 -148699.3093 299.9362 -183043.4851 -148603.8246 299.5109 -123.5736 -86.4081 559911.1092 2.9765 3.0307 PRESSURE: 106600 -181.341 2.96947 -187.438 -57.3393 -13.9461 -110.296 -21.7978 -25.464 50.1134 GPRESSURE: 106600 -133.424 67.6186 -154.916 -76.4008 49.0373 -42.4262 -67.1074 -67.5065 40.5374 PRESSAVG: 106600 -124.229 -66.2577 -191.288 -93.1177 28.7881 -91.7964 -34.3385 15.9533 98.7043 GPRESSAVG: 106600 -128.222 -77.2402 -186.134 -87.7224 28.9782 -105.237 -39.7783 24.3806 101.933 TIMING: 106600 CPU: 322.581, 0.00292016/step Wall: 322.581, 0.00292016/step, 0.319109 hours remaining, 206.574219 MB of memory in use. ENERGY: 106600 736.9890 2033.9378 1987.5497 111.4391 -205928.7996 17952.8547 126.4504 0.0000 34219.5516 -148760.0273 298.8479 -182979.5789 -148664.2531 299.3627 -48.3913 -14.6162 560063.8357 1.0877 0.8962 PRESSURE: 106640 -237.029 -55.6742 66.7837 -132.852 40.687 -32.9103 137.333 -79.8264 -227.339 GPRESSURE: 106640 -126.874 -52.6187 50.4467 -109.38 76.6967 -44.0731 138.615 -71.5269 -259.512 PRESSAVG: 106640 -35.068 -1.32759 -61.1427 -74.2694 77.3117 -83.9518 52.5151 -55.7086 -27.3416 GPRESSAVG: 106640 -32.8 5.21349 -67.2995 -78.9276 71.9445 -85.4563 59.8988 -54.6942 -23.8893 TIMING: 106640 CPU: 322.697, 0.00291749/step Wall: 322.697, 0.00291749/step, 0.318785 hours remaining, 206.574219 MB of memory in use. ENERGY: 106640 744.8127 2069.2673 1967.3367 118.0997 -206270.3285 17908.8163 128.9385 0.0000 34652.6364 -148680.4209 302.6301 -183333.0573 -148580.9979 299.7665 -141.2270 -103.2296 559571.2861 4.9674 5.0851 PRESSURE: 106680 -131.858 146.755 133.191 73.3758 -270.639 -51.7404 125.962 -130.137 -107.725 GPRESSURE: 106680 -107.72 171.707 209.368 -22.259 -178.746 -11.4999 93.4078 -132.143 -118.193 PRESSAVG: 106680 13.0898 94.1006 14.4218 8.28535 45.0377 -52.95 34.0334 -118.403 -72.3602 GPRESSAVG: 106680 5.79344 113.659 13.5617 -7.7176 45.7913 -29.8575 27.0474 -131.819 -67.474 TIMING: 106680 CPU: 322.815, 0.00293319/step Wall: 322.815, 0.00293319/step, 0.320468 hours remaining, 206.574219 MB of memory in use. ENERGY: 106680 742.7667 2100.8847 2009.6647 107.0305 -205817.1837 17746.0404 118.5200 0.0000 34299.4446 -148692.8321 299.5456 -182992.2767 -148594.7197 300.6752 -170.0740 -134.8862 560113.8391 -4.7442 -5.2964 PRESSURE: 106720 -266.623 54.823 -114.713 18.3244 -65.4458 113.886 -125.476 -43.9329 -197.427 GPRESSURE: 106720 -250.618 45.2407 -11.3148 64.1438 -0.357261 117.765 -53.8156 -12.7847 -186.619 PRESSAVG: 106720 -63.2419 90.1003 57.5261 27.1094 85.1791 124.181 66.5385 14.2768 41.7314 GPRESSAVG: 106720 -55.2081 80.3202 56.7561 34.4733 87.535 116.051 67.4978 22.8402 31.0494 TIMING: 106720 CPU: 322.933, 0.00294797/step Wall: 322.933, 0.00294796/step, 0.322049 hours remaining, 206.574219 MB of memory in use. ENERGY: 106720 719.5878 2007.5943 1980.7231 121.0712 -205808.5155 17710.2177 98.7141 0.0000 34376.6251 -148793.9822 300.2196 -183170.6073 -148696.6865 299.1986 -176.4985 -145.8648 558657.8557 21.2229 21.1254 PRESSURE: 106760 -75.5911 -62.6466 239.08 -12.0871 -46.9722 37.0584 149.783 -78.5645 -15.0201 GPRESSURE: 106760 -49.1842 -14.7156 309.832 -6.96492 -1.58355 34.7635 177.6 -140.756 21.2319 PRESSAVG: 106760 12.6983 -5.49476 93.0698 13.008 40.3709 129.077 37.5352 -30.0182 -154.713 GPRESSAVG: 106760 9.22731 -7.49226 98.2066 20.6996 39.4028 124.741 33.0323 -30.6215 -150.461 TIMING: 106760 CPU: 323.05, 0.00294176/step Wall: 323.05, 0.00294176/step, 0.321339 hours remaining, 206.574219 MB of memory in use. ENERGY: 106760 700.8075 2002.0451 1998.9963 118.6211 -205729.9177 17686.3655 105.9256 0.0000 34354.1646 -148762.9920 300.0235 -183117.1566 -148659.1503 299.7733 -45.8611 -9.8453 558866.8894 -33.8813 -33.9435 PRESSURE: 106800 -186.58 -74.5616 206.691 17.3528 -66.3758 -74.4273 78.5793 -66.4008 45.9495 GPRESSURE: 106800 -160.37 -69.6865 189.2 -60.4634 19.7672 -119.501 37.2108 49.531 21.311 PRESSAVG: 106800 29.0157 33.2089 151.018 104.853 54.7936 0.118048 40.3234 -53.6078 9.35288 GPRESSAVG: 106800 28.3416 37.6272 151.014 94.202 61.4606 -2.69948 42.0267 -49.5393 4.77486 TIMING: 106800 CPU: 323.167, 0.00290669/step Wall: 323.167, 0.00290669/step, 0.317476 hours remaining, 206.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 106800 736.6733 2054.2579 2001.6099 115.5415 -205995.2217 17940.6674 123.1583 0.0000 34413.7633 -148609.5501 300.5440 -183023.3134 -148507.9451 300.1606 -69.0019 -39.7639 558919.7520 31.0541 31.5257 PRESSURE: 106840 -47.5289 5.74863 6.58103 61.968 49.9428 -113.019 -101.715 -1.5971 -30.3754 GPRESSURE: 106840 14.4166 -32.3486 20.7433 86.8123 21.9223 -116.833 -144.207 -115.543 30.0435 PRESSAVG: 106840 -107.92 -20.594 72.4212 57.8299 -0.216767 -47.0156 -43.8387 14.576 93.8869 GPRESSAVG: 106840 -104.639 -31.9731 62.2196 67.0744 -8.22807 -48.667 -43.5531 4.35102 100.177 TIMING: 106840 CPU: 323.284, 0.00293601/step Wall: 323.284, 0.00293601/step, 0.320645 hours remaining, 206.574219 MB of memory in use. ENERGY: 106840 722.5361 2049.1445 2000.2489 111.7704 -206175.9704 17962.0696 120.2034 0.0000 34532.3329 -148677.6646 301.5795 -183209.9975 -148588.1290 300.5463 -9.3205 22.1275 558482.9115 -4.7498 -4.2301 PRESSURE: 106880 -1.45778 34.0995 107.217 -16.8313 -236.362 -1.02059 7.0358 97.4291 265.209 GPRESSURE: 106880 40.4688 4.16148 104.621 12.5664 -217.381 84.6884 55.5304 -26.6439 313.093 PRESSAVG: 106880 -27.9115 -13.496 54.4899 -17.3112 -134.097 -170.185 -37.6951 -50.3486 160.928 GPRESSAVG: 106880 -29.9533 0.0957416 64.9631 -24.8127 -128.131 -159.199 -33.1022 -48.6137 157.783 TIMING: 106880 CPU: 323.401, 0.00291721/step Wall: 323.401, 0.00291721/step, 0.31856 hours remaining, 206.574219 MB of memory in use. ENERGY: 106880 707.3449 2078.0578 1986.0643 112.8129 -206186.5042 18012.3256 130.2649 0.0000 34441.3663 -148718.2674 300.7850 -183159.6337 -148616.7588 301.2098 9.1298 45.3935 559135.2589 -0.3601 -0.1003 PRESSURE: 106920 -140.443 121.24 217.162 68.2187 52.0383 -80.9356 177.432 -10.021 -171.074 GPRESSURE: 106920 -97.2696 109.081 149.042 95.3805 93.2931 -30.3547 213.22 33.4598 -163.571 PRESSAVG: 106920 -67.0962 87.8751 194.175 30.5105 -12.0407 -55.1699 110.534 29.3854 -38.9316 GPRESSAVG: 106920 -66.8113 85.5016 187.115 34.0131 -15.2165 -60.4264 115.085 25.7083 -36.3764 TIMING: 106920 CPU: 323.52, 0.00299262/step Wall: 323.52, 0.00299262/step, 0.32676 hours remaining, 206.574219 MB of memory in use. ENERGY: 106920 711.2376 2050.1855 1976.0571 112.5413 -205901.1546 17778.1727 131.9852 0.0000 34336.0165 -148804.9588 299.8650 -183140.9753 -148713.5558 299.4877 -86.4927 -55.8491 559568.9350 -39.3562 -39.4681 PRESSURE: 106960 -228.392 -1.33965 -273.874 -67.6207 -223.413 120.867 -128.422 74.7127 -282.981 GPRESSURE: 106960 -246.708 -85.2695 -298.562 14.2665 -148.291 131.471 -160.998 151.557 -229.184 PRESSAVG: 106960 -89.3561 108.227 -69.9405 49.5944 163.735 73.7377 -23.2649 89.6496 -131.604 GPRESSAVG: 106960 -94.961 111.389 -66.3426 50.4275 169.487 76.4571 -22.4316 102.371 -132.147 TIMING: 106960 CPU: 323.637, 0.00292223/step Wall: 323.637, 0.00292224/step, 0.319043 hours remaining, 206.574219 MB of memory in use. ENERGY: 106960 740.4316 2052.3935 1983.4230 113.1202 -205724.1572 17633.5505 130.7271 0.0000 34322.3838 -148748.1276 299.7459 -183070.5114 -148658.8250 299.9247 -244.9287 -208.0609 560259.7275 -19.0753 -19.2070 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107000 21.3759 43.7278 -130.739 -30.619 -103.887 -74.045 67.3697 -126.837 -546.96 GPRESSURE: 107000 22.3724 -23.0691 -183.946 -36.5455 -28.1745 -74.9837 31.4816 -98.7583 -514.97 PRESSAVG: 107000 95.9099 -50.9373 -172.848 -121.102 111.946 190.07 17.8223 136.687 -114.088 GPRESSAVG: 107000 102.074 -63.5227 -178.219 -104.325 107.137 181.775 14.0786 128.072 -115.69 TIMING: 107000 CPU: 323.95, 0.00782754/step Wall: 323.95, 0.00782754/step, 0.854506 hours remaining, 206.574219 MB of memory in use. ENERGY: 107000 737.2989 2057.5841 1971.3615 122.2176 -205883.2533 17723.5877 127.5948 0.0000 34347.5414 -148796.0673 299.9656 -183143.6087 -148694.8049 300.1006 -209.8237 -173.5908 560854.9859 31.2561 31.1738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 PRESSURE: 107040 -29.1685 -33.6473 -258.37 -118.47 226.743 267.267 -144.192 158.775 24.1591 GPRESSURE: 107040 66.3238 -69.5708 -167.744 -84.0245 187.668 322.908 -178.699 116.127 77.8448 PRESSAVG: 107040 -55.3512 -5.0693 -103.633 -90.829 60.6884 62.9565 40.5828 -22.2978 -139.101 GPRESSAVG: 107040 -54.9426 -4.19688 -89.3953 -111.094 61.9571 73.3792 37.9208 -29.8067 -141.692 TIMING: 107040 CPU: 324.118, 0.00419291/step Wall: 324.118, 0.00419291/step, 0.45768 hours remaining, 206.574219 MB of memory in use. ENERGY: 107040 724.4694 2063.1678 1975.4040 120.2988 -206030.7232 18048.6393 115.8870 0.0000 34182.6952 -148800.1615 298.5260 -182982.8567 -148703.4819 299.2429 73.9111 110.6122 560005.4199 -44.5878 -44.8926 PRESSURE: 107080 -12.8749 -102.401 -187.664 -134.564 546.161 123.02 -95.3366 -66.1827 303.125 GPRESSURE: 107080 107.079 -162.021 -255.248 -134.878 540.504 17.7079 -106.91 -106.896 291.375 PRESSAVG: 107080 51.2132 -54.1816 -110.337 -121.611 100.79 157.46 -5.96075 14.3619 61.1866 GPRESSAVG: 107080 48.2866 -54.1459 -121.322 -112.785 104.211 157.756 -2.79637 19.1307 59.0272 TIMING: 107080 CPU: 324.236, 0.00293877/step Wall: 324.236, 0.00293877/step, 0.32075 hours remaining, 206.574219 MB of memory in use. ENERGY: 107080 716.1516 2055.8647 1984.9010 111.1583 -206255.6318 18137.7023 118.4840 0.0000 34280.8586 -148850.5113 299.3833 -183131.3699 -148755.5808 299.1656 278.8037 312.9860 559382.2775 71.0634 70.5084 PRESSURE: 107120 140.364 -50.0053 34.3908 -26.1378 68.093 157.452 73.738 -21.8537 429.436 GPRESSURE: 107120 134.056 6.18576 -6.34245 15.252 174.979 190.205 106.763 8.57896 438.72 PRESSAVG: 107120 -159.717 57.8444 -82.0778 61.2882 69.8827 218.445 -3.57703 22.1223 165.256 GPRESSAVG: 107120 -157.602 57.1708 -79.5185 61.6122 66.2838 213.504 -6.46697 33.5096 168.123 TIMING: 107120 CPU: 324.354, 0.00295133/step Wall: 324.354, 0.00295133/step, 0.322089 hours remaining, 206.574219 MB of memory in use. ENERGY: 107120 719.3955 2095.1040 1986.1229 110.5303 -206594.8851 18266.4687 113.1800 0.0000 34513.3905 -148790.6932 301.4140 -183304.0837 -148694.3038 299.9216 212.6313 249.2520 558797.3804 25.1406 25.6014 PRESSURE: 107160 -137.017 133.755 163.859 180.313 -143.38 -54.24 147.707 -187.711 -27.9623 GPRESSURE: 107160 -65.5441 179.044 169.506 234.565 -137.206 -135.016 42.4787 -138.246 2.76791 PRESSAVG: 107160 -67.8085 74.3948 37.7042 106.92 -36.3262 121.275 32.254 -34.8441 132.121 GPRESSAVG: 107160 -67.1978 75.2183 36.3931 107.9 -38.8482 122.835 31.3856 -45.3752 134.509 TIMING: 107160 CPU: 324.47, 0.00291075/step Wall: 324.47, 0.00291075/step, 0.317627 hours remaining, 206.574219 MB of memory in use. ENERGY: 107160 724.1160 2046.9812 1977.1308 113.5764 -205850.1452 17641.6664 108.3490 0.0000 34336.2474 -148902.0781 299.8670 -183238.3254 -148806.8702 300.2515 -102.7864 -66.6606 558825.5875 9.3289 9.4875 PRESSURE: 107200 220.893 -148.771 -28.1144 -109.241 -143.271 81.1407 -40.3065 -6.70886 355.491 GPRESSURE: 107200 228.511 -168.923 2.85344 -77.054 -83.5495 150.452 -22.9125 -57.3276 391.285 PRESSAVG: 107200 -43.5819 -88.6935 41.4641 -42.5542 -190.808 107.965 26.0124 3.9829 136.556 GPRESSAVG: 107200 -45.9443 -82.5549 34.4801 -55.0535 -185.618 109.094 32.5232 5.20344 133.988 TIMING: 107200 CPU: 324.586, 0.00288982/step Wall: 324.586, 0.00288982/step, 0.315311 hours remaining, 206.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 107200 692.2888 2078.3126 1966.3278 120.8175 -206091.9803 17954.5198 107.6402 0.0000 34300.8918 -148871.1818 299.5582 -183172.0736 -148780.5164 299.6144 144.3708 178.7488 558131.2558 -32.6113 -32.5248 PRESSURE: 107240 268.953 -106.202 -114.611 -81.5587 238.804 142.429 -83.8513 119.261 281.688 GPRESSURE: 107240 343.978 -69.4838 -57.3368 -59.1666 254.631 149.83 -114.153 73.7892 282.279 PRESSAVG: 107240 99.7907 -74.2014 -147.682 -41.0108 -94.9928 141.055 -132.671 88.0648 -24.3355 GPRESSAVG: 107240 100.162 -80.7201 -137.45 -41.9398 -96.9696 150.674 -146.259 76.8326 -24.0518 TIMING: 107240 CPU: 324.703, 0.00292785/step Wall: 324.703, 0.00292785/step, 0.319428 hours remaining, 206.574219 MB of memory in use. ENERGY: 107240 713.4753 2013.3366 1966.5522 109.6364 -206337.7920 18172.9894 114.6343 0.0000 34382.8515 -148864.3163 300.2740 -183247.1678 -148768.6245 298.8533 263.1483 293.6294 557296.1156 -6.5126 -6.9530 PRESSURE: 107280 312.635 143.055 -123.189 157.441 48.9696 97.5166 -7.40167 194.381 162.947 GPRESSURE: 107280 346.832 78.9982 -51.6504 127.357 69.9365 138.562 37.5336 128.475 204.412 PRESSAVG: 107280 23.2634 63.3139 -85.2446 74.9563 -25.2269 66.8349 -23.8328 109.41 -20.0462 GPRESSAVG: 107280 21.6452 62.6483 -82.2404 82.7768 -21.2123 61.2732 -15.5226 119.149 -23.5381 TIMING: 107280 CPU: 324.819, 0.00289443/step Wall: 324.819, 0.00289443/step, 0.31575 hours remaining, 206.574219 MB of memory in use. ENERGY: 107280 727.5418 2061.6210 1989.6603 107.6122 -206362.9462 18133.4738 121.8412 0.0000 34308.2019 -148912.9941 299.6221 -183221.1960 -148817.2098 299.3303 174.8505 207.0602 557275.0212 -7.3366 -7.7017 PRESSURE: 107320 59.299 -81.0134 -226.829 -90.2047 284.421 -254.811 -136.049 -109.565 104.608 GPRESSURE: 107320 130.316 -77.6636 -223.871 -79.6343 285.226 -244.589 -64.5175 -101.272 134.729 PRESSAVG: 107320 -106.698 -41.0197 -207.702 -35.16 86.8604 -30.87 -79.6673 82.63 107.035 GPRESSAVG: 107320 -104.535 -43.2111 -217.007 -30.8027 83.2607 -32.6608 -77.002 79.9178 108.821 TIMING: 107320 CPU: 324.935, 0.00290819/step Wall: 324.935, 0.00290819/step, 0.317219 hours remaining, 206.574219 MB of memory in use. ENERGY: 107320 672.3549 2048.0890 1971.3027 130.2732 -206302.5489 18052.3785 125.3668 0.0000 34346.3811 -148956.4028 299.9555 -183302.7839 -148849.2798 299.5663 149.4427 183.4237 557229.1196 29.0658 29.1822 PRESSURE: 107360 22.9606 120.925 -103.934 139.688 206.799 -224.626 -79.3925 -84.8011 89.0459 GPRESSURE: 107360 -2.70641 110.064 -138.846 96.8067 315.845 -198.288 -69.6338 -6.23959 112.327 PRESSAVG: 107360 51.5352 129.949 -6.54212 130.333 66.6188 -179.331 46.8249 -37.205 3.41171 GPRESSAVG: 107360 53.9637 133.185 2.62955 117.455 68.5608 -187.503 42.9741 -32.929 -1.10167 TIMING: 107360 CPU: 325.052, 0.0029267/step Wall: 325.052, 0.0029267/step, 0.319206 hours remaining, 206.574219 MB of memory in use. ENERGY: 107360 713.8398 2053.9381 1988.0898 123.9466 -206210.1037 18016.8614 120.0759 0.0000 34248.6800 -148944.6720 299.1022 -183193.3520 -148852.4921 299.1783 106.2685 141.8217 557783.8509 40.5219 40.4743 PRESSURE: 107400 -217.778 71.2686 166.888 78.71 -141.909 -31.3778 185.022 24.4429 -71.0276 GPRESSURE: 107400 -160.033 90.0119 108.14 36.614 -146.952 -67.5961 203.729 52.1661 -31.7455 PRESSAVG: 107400 -195.486 10.5147 -102.824 28.1584 -36.7871 -78.3161 -82.5915 37.6926 107.994 GPRESSAVG: 107400 -193.793 4.74841 -114.852 34.7292 -41.9112 -73.3 -81.8798 29.5078 111.569 TIMING: 107400 CPU: 325.169, 0.00293244/step Wall: 325.169, 0.00293244/step, 0.319799 hours remaining, 206.574219 MB of memory in use. ENERGY: 107400 695.6197 2025.5886 1996.4862 113.6920 -206045.3789 17797.7325 118.0137 0.0000 34405.9882 -148892.2579 300.4761 -183298.2461 -148803.6791 299.0061 -143.5717 -112.9102 559613.7135 -41.4261 -41.3786 PRESSURE: 107440 78.9974 -72.2742 -112.099 -75.5971 -11.201 -10.8375 -72.8891 -109.537 -12.6721 GPRESSURE: 107440 81.965 -80.9074 -22.0669 -113.279 28.8547 -75.3842 -60.0642 -34.1562 48.2657 PRESSAVG: 107440 69.1104 28.7944 -28.581 24.782 -84.2504 -43.0399 -5.34115 -51.7292 7.95218 GPRESSAVG: 107440 66.752 34.4048 -12.5249 24.7223 -84.5954 -40.7705 -13.1362 -48.2264 10.588 TIMING: 107440 CPU: 325.286, 0.00291165/step Wall: 325.286, 0.00291165/step, 0.317499 hours remaining, 206.574219 MB of memory in use. ENERGY: 107440 783.0880 2028.5456 1976.9173 116.1304 -206139.6362 17894.4866 101.4320 0.0000 34247.8460 -148991.1904 299.0950 -183239.0364 -148906.0750 299.8678 18.3748 53.0285 558459.9587 -2.3959 -2.4185 PRESSURE: 107480 24.5919 23.4932 -93.2874 115.024 -130.333 82.5908 -58.9394 -100.459 187.948 GPRESSURE: 107480 51.7438 29.1224 -157.727 77.3383 -99.4755 -14.1665 -55.4864 -118.589 226.871 PRESSAVG: 107480 -9.37509 -54.2341 -60.0722 -17.0589 -63.9403 117.767 -21.7384 -42.9071 -7.0041 GPRESSAVG: 107480 -14.5682 -53.0692 -60.9326 -19.7251 -60.8471 116.953 -18.2129 -47.0055 -4.66893 TIMING: 107480 CPU: 325.402, 0.00290903/step Wall: 325.402, 0.00290903/step, 0.317181 hours remaining, 206.574219 MB of memory in use. ENERGY: 107480 713.6630 2064.3045 1943.2905 124.9627 -206172.7138 17936.3379 103.9821 0.0000 34277.0646 -149009.1084 299.3501 -183286.1731 -148918.9578 298.9230 27.4026 59.7132 558643.7257 -26.7732 -26.6948 PRESSURE: 107520 262.77 -149.632 148.878 -6.70566 6.4263 329.367 66.5273 103.627 205.5 GPRESSURE: 107520 303.427 -198.033 167.037 -97.4823 32.9009 293.157 10.5413 169.388 240.67 PRESSAVG: 107520 17.8712 -165.836 38.1574 -33.9453 -32.8347 209.748 13.0512 5.25576 86.9247 GPRESSAVG: 107520 22.8359 -160.839 37.0333 -36.831 -33.2799 217.202 17.2347 3.7822 81.4464 TIMING: 107520 CPU: 325.519, 0.0029165/step Wall: 325.519, 0.0029165/step, 0.317963 hours remaining, 206.574219 MB of memory in use. ENERGY: 107520 745.0392 2023.7527 1972.7759 109.2208 -206515.4968 18278.8295 121.6070 0.0000 34244.7008 -149019.5707 299.0675 -183264.2715 -148924.6074 298.8580 158.2320 192.3325 557815.4818 23.9870 23.6675 PRESSURE: 107560 12.8784 -213.963 168.863 -126.321 415.937 10.0309 43.9159 -125.381 -69.1736 GPRESSURE: 107560 23.6998 -237.685 127.631 -16.4545 452.546 -17.4952 119.722 -104.639 -11.4328 PRESSAVG: 107560 -1.01796 -93.8621 129.124 28.9669 41.7078 93.8297 27.3515 -95.573 -70.5774 GPRESSAVG: 107560 -3.35754 -93.6997 124.214 27.6967 41.3343 94.5786 20.5417 -93.4353 -67.4742 TIMING: 107560 CPU: 325.636, 0.00292106/step Wall: 325.636, 0.00292106/step, 0.318428 hours remaining, 206.574219 MB of memory in use. ENERGY: 107560 717.4541 2037.2029 1993.1658 121.2282 -206674.6251 18254.1634 127.5897 0.0000 34369.1573 -149054.6637 300.1544 -183423.8210 -148962.8801 298.8401 119.8805 154.9377 557382.5598 -9.9625 -9.8325 PRESSURE: 107600 -30.28 -81.3762 74.587 -49.0227 -14.9015 -83.027 -17.863 -70.9122 325.082 GPRESSURE: 107600 99.0059 -118.303 -12.9845 -79.7501 8.54208 -97.4749 9.58936 -97.9521 270.036 PRESSAVG: 107600 41.0175 -90.3866 190.339 -32.3688 0.887313 5.45419 82.6196 -60.5153 -10.9664 GPRESSAVG: 107600 44.0962 -101.716 183.621 -26.9804 2.30921 -4.81065 88.103 -56.3719 -17.0004 TIMING: 107600 CPU: 325.754, 0.00295923/step Wall: 325.754, 0.00295924/step, 0.322557 hours remaining, 206.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 107600 737.9715 2049.1739 1985.7973 104.4767 -206340.5661 18092.5083 110.0787 0.0000 34209.1359 -149051.4238 298.7569 -183260.5597 -148960.1071 298.5187 93.3001 125.8612 557338.0248 10.3128 9.8017 PRESSURE: 107640 12.9506 163.714 81.0978 101.73 224.268 -122.476 -39.6834 -18.4073 10.3026 GPRESSURE: 107640 115.361 201.356 112.702 78.0289 178.564 -54.8566 -9.04904 -6.8095 43.487 PRESSAVG: 107640 36.0192 -21.4962 43.7267 -40.8994 44.7306 -127.333 -62.4569 -48.2846 42.1181 GPRESSAVG: 107640 35.569 -16.5776 51.0057 -44.274 42.0999 -121.534 -52.8275 -46.6588 45.4996 TIMING: 107640 CPU: 325.871, 0.00293556/step Wall: 325.871, 0.00293556/step, 0.319943 hours remaining, 206.574219 MB of memory in use. ENERGY: 107640 744.8661 2037.1941 2013.8181 97.1615 -206131.4677 18014.8581 102.8456 0.0000 34026.0670 -149094.6572 297.1581 -183120.7242 -148992.2275 298.9352 82.5071 112.4706 556950.1590 40.9560 41.0562 PRESSURE: 107680 -121.569 89.9473 113.896 0.0998874 -178.173 -122.767 14.5944 -59.9801 124.522 GPRESSURE: 107680 -82.8388 76.2359 138.579 46.2167 -116.262 -80.7439 -48.2087 -66.283 119.231 PRESSAVG: 107680 -42.9857 157.001 11.0465 80.3182 -44.0707 -82.0633 -103.276 -2.99775 84.5462 GPRESSAVG: 107680 -48.0829 165.769 17.4274 81.6732 -40.0112 -85.8022 -113.447 -2.41516 84.4546 TIMING: 107680 CPU: 325.987, 0.00288778/step Wall: 325.987, 0.00288779/step, 0.314704 hours remaining, 206.574219 MB of memory in use. ENERGY: 107680 727.9915 2028.2724 2000.5944 124.5674 -205895.9146 17694.8548 105.8903 0.0000 34020.6845 -149193.0594 297.1111 -183213.7438 -149097.8078 298.2932 -58.4066 -26.6229 557469.0651 -0.8367 -1.2132 PRESSURE: 107720 -51.914 211.942 36.6192 108.422 399.73 146.665 -28.7304 120.626 345.363 GPRESSURE: 107720 5.21993 193.207 -32.8757 166.422 409.374 106.594 -53.3411 136.66 378.451 PRESSAVG: 107720 16.9751 71.8849 8.51108 -28.2888 21.808 2.03206 -82.5662 29.4931 40.9576 GPRESSAVG: 107720 23.0942 68.9726 0.812169 -30.7271 13.3449 -3.33173 -79.0808 25.9125 42.9758 TIMING: 107720 CPU: 326.104, 0.00292448/step Wall: 326.104, 0.00292448/step, 0.318671 hours remaining, 206.574219 MB of memory in use. ENERGY: 107720 753.2685 2112.8165 1979.7193 116.5930 -206662.7062 18246.0664 110.4005 0.0000 34086.5959 -149257.2461 297.6867 -183343.8420 -149163.6471 298.1738 231.0596 264.3485 556239.5637 26.5802 26.4716 PRESSURE: 107760 -263.828 136.138 21.4044 69.9827 48.855 83.7299 -24.4459 32.2707 167.62 GPRESSURE: 107760 -223.432 82.8357 -11.2182 117.03 104.513 94.303 -67.1188 -11.633 155.442 PRESSAVG: 107760 -191.252 184.412 1.12879 93.5691 123.287 -8.00877 -66.6239 -53.1607 207.998 GPRESSAVG: 107760 -193.947 178.327 4.47594 95.9264 131.226 -1.59021 -68.944 -55.0743 203.232 TIMING: 107760 CPU: 326.221, 0.00292515/step Wall: 326.221, 0.00292515/step, 0.318711 hours remaining, 206.574219 MB of memory in use. ENERGY: 107760 706.3080 2059.9052 1991.2559 106.0942 -206187.4733 17837.6667 119.9094 0.0000 34150.7603 -149215.5734 298.2471 -183366.3338 -149116.2483 299.3571 -15.7842 12.1743 557100.2728 46.6776 46.8370 PRESSURE: 107800 -608.44 23.723 52.6675 22.5827 -184.687 41.7478 43.8888 -7.55216 -84.7488 GPRESSURE: 107800 -517.939 91.5153 82.523 -9.26596 -204.781 123.227 38.9288 -64.9919 -72.7022 PRESSAVG: 107800 -131.577 22.7333 -61.821 -6.23058 19.5588 64.799 -76.8012 12.2449 40.7325 GPRESSAVG: 107800 -133.468 32.0472 -61.1326 -9.92719 14.3184 60.9461 -80.4233 14.6513 48.0407 TIMING: 107800 CPU: 326.338, 0.00292338/step Wall: 326.338, 0.00292338/step, 0.318486 hours remaining, 206.574219 MB of memory in use. ENERGY: 107800 759.6526 2057.2627 1984.7282 110.9790 -206246.7246 17602.7244 115.4387 0.0000 34403.4715 -149212.4676 300.4541 -183615.9391 -149119.4689 298.8789 -292.6254 -265.1408 556855.6528 -23.7618 -23.7031 PRESSURE: 107840 152.781 -119.456 -166.435 -38.4438 -95.9348 147.156 -57.5753 103.377 26.0042 GPRESSURE: 107840 174.221 -92.8202 -151.865 -90.8878 -68.162 92.8685 -19.8389 150.452 71.2543 PRESSAVG: 107840 106.806 -43.0853 -96.047 -3.06118 -18.8079 135.006 -53.3646 93.8339 -141.074 GPRESSAVG: 107840 107.453 -47.5348 -92.812 -6.0698 -17.41 144.743 -45.4252 81.6656 -143.138 TIMING: 107840 CPU: 326.457, 0.00297753/step Wall: 326.457, 0.00297753/step, 0.324352 hours remaining, 206.574219 MB of memory in use. ENERGY: 107840 734.6657 2047.8124 1963.4342 116.3153 -206322.2638 17916.7201 114.4379 0.0000 34298.7079 -149130.1702 299.5391 -183428.8781 -149035.7035 298.7573 27.6167 59.1045 557158.6353 -17.6921 -17.6981 PRESSURE: 107880 29.2205 -197.352 -70.9563 -96.471 -17.398 62.1728 111.127 28.6357 -67.8743 GPRESSURE: 107880 60.2941 -117.24 -70.7008 -23.1903 -58.2906 10.064 120.995 92.3223 40.8722 PRESSAVG: 107880 56.4352 -102.323 -108.156 0.818872 -177.873 115.962 46.5142 73.8656 31.5952 GPRESSAVG: 107880 57.0651 -105.688 -111.662 7.57511 -182.016 109.315 39.7788 81.4016 34.9228 TIMING: 107880 CPU: 326.573, 0.00290921/step Wall: 326.573, 0.00290921/step, 0.316878 hours remaining, 206.574219 MB of memory in use. ENERGY: 107880 724.7296 2013.5935 1987.0505 118.3420 -206343.4576 17991.0795 111.5160 0.0000 34287.1845 -149109.9620 299.4385 -183397.1465 -149010.2930 299.1888 -18.6839 14.2919 556929.9636 -29.9476 -30.0094 PRESSURE: 107920 344.422 -72.4748 -209.25 13.1559 -102.568 128.245 -49.9351 103.817 150.023 GPRESSURE: 107920 392.692 -32.4542 -188.645 -66.1098 -44.297 221.579 -101.634 38.8752 147.416 PRESSAVG: 107920 53.3731 -83.163 -270.138 7.74189 -77.4657 88.8977 -98.7443 71.3637 -32.1951 GPRESSAVG: 107920 61.544 -87.7682 -271.146 5.78187 -80.4579 88.359 -100.632 77.5642 -35.6353 TIMING: 107920 CPU: 326.693, 0.00298931/step Wall: 326.693, 0.00298931/step, 0.32557 hours remaining, 206.574219 MB of memory in use. ENERGY: 107920 686.4724 2024.9619 1965.0034 112.8264 -206143.3777 17955.1295 105.2988 0.0000 34191.1593 -149102.5260 298.5999 -183293.6852 -148991.3624 298.4699 130.6256 165.2702 556530.5260 -18.7626 -18.1831 PRESSURE: 107960 6.31905 72.8455 -29.9356 104.535 -134.928 197.459 -16.8615 80.9479 -2.17397 GPRESSURE: 107960 51.2779 136.108 -16.6166 32.1993 -75.9069 239.997 23.5839 6.21079 3.3127 PRESSAVG: 107960 117.462 71.071 -133.39 134.639 -49.8807 102.312 -35.8101 32.5441 44.9381 GPRESSAVG: 107960 112.457 75.973 -133.855 130.498 -45.4724 100.356 -27.8727 25.9109 45.2956 TIMING: 107960 CPU: 326.811, 0.00294242/step Wall: 326.811, 0.00294242/step, 0.32043 hours remaining, 206.574219 MB of memory in use. ENERGY: 107960 744.5029 2040.5988 1992.2571 117.9672 -206052.2026 17808.3197 118.9407 0.0000 34101.8121 -149127.8041 297.8196 -183229.6162 -149034.3338 298.0685 -43.5943 -7.1054 557689.6114 37.5064 37.4266 PRESSURE: 108000 4.0475 32.5271 283.287 37.051 -27.063 54.0496 204.645 -132.972 -117.542 GPRESSURE: 108000 69.6237 27.9866 184.696 27.9171 -14.0484 33.5897 266.798 -190.726 -92.4797 PRESSAVG: 108000 100.794 55.3279 91.9516 62.8163 -109.993 88.1152 49.0528 -66.4037 12.2298 GPRESSAVG: 108000 99.0876 57.0059 85.5638 60.8288 -108.935 96.0156 47.2635 -70.2264 13.1391 TIMING: 108000 CPU: 326.931, 0.00300004/step Wall: 326.931, 0.00300004/step, 0.326671 hours remaining, 206.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108000 727.1520 2042.2539 1979.7541 113.0774 -206062.9624 17845.0986 118.8851 0.0000 34173.5314 -149063.2098 298.4459 -183236.7413 -148961.7855 298.4029 -46.8525 -12.3014 558006.6736 1.0103 1.0972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 108040 -114.474 56.2947 77.1155 43.1833 -173.088 -181.037 -29.6289 -256.527 208.878 GPRESSURE: 108040 -80.6105 10.9585 -4.42582 94.1871 -96.0677 -136.155 10.1331 -271.737 202.476 PRESSAVG: 108040 -61.256 -107.987 82.043 -103.262 -9.29172 11.6801 -13.1289 -133.493 63.9439 GPRESSAVG: 108040 -62.0485 -105.819 96.0921 -93.2389 -11.4532 9.29093 -20.2381 -129.4 67.5901 TIMING: 108040 CPU: 327.094, 0.00408575/step Wall: 327.094, 0.00408575/step, 0.444847 hours remaining, 206.632812 MB of memory in use. ENERGY: 108040 692.9501 2045.5828 1968.6571 114.8114 -206134.0357 17789.2109 119.4486 0.0000 34285.1975 -149118.1773 299.4212 -183403.3748 -149023.0519 299.4930 -26.2282 8.5993 558165.5156 -2.2013 -1.9705 PRESSURE: 108080 -58.2902 -14.4486 105.192 -107.411 -305.145 -212.882 67.7317 -130.796 19.1237 GPRESSURE: 108080 27.2715 -25.5807 177.005 -131.073 -342.974 -213.537 45.7371 -153.539 68.658 PRESSAVG: 108080 -7.11061 24.8787 101.243 -27.2955 -152.638 -113.24 34.9848 -108.513 133.84 GPRESSAVG: 108080 -4.89665 23.6477 90.7863 -26.7302 -152.956 -116.645 39.3901 -104.002 131.193 TIMING: 108080 CPU: 327.211, 0.00292866/step Wall: 327.211, 0.00292866/step, 0.318834 hours remaining, 206.632812 MB of memory in use. ENERGY: 108080 753.3727 2023.3057 1983.0746 121.2061 -206120.3317 17700.9016 117.9874 0.0000 34416.2621 -149004.2216 300.5658 -183420.4837 -148913.2281 299.5802 -114.7705 -82.3481 558121.0820 -8.6361 -8.8864 PRESSURE: 108120 349.993 -61.4879 186.651 -158.75 -39.7206 -335.097 121.568 -68.7822 225.999 GPRESSURE: 108120 378.466 -56.0783 175.544 -109.779 21.8006 -240.845 165.434 -153.263 241.966 PRESSAVG: 108120 150.253 48.5144 96.9644 -63.1308 -208.76 -278.287 46.3036 -104.563 55.6466 GPRESSAVG: 108120 145.047 50.6564 93.7968 -68.9511 -206.05 -279.924 54.5579 -104.242 58.1692 TIMING: 108120 CPU: 327.329, 0.00295317/step Wall: 327.329, 0.00295316/step, 0.321468 hours remaining, 206.632812 MB of memory in use. ENERGY: 108120 683.9267 2075.2068 1969.0208 118.3301 -206218.5200 17979.5505 123.5419 0.0000 34316.8607 -148952.0825 299.6977 -183268.9432 -148852.7468 299.7537 178.7569 214.0775 557646.7850 -0.9533 -0.9447 PRESSURE: 108160 -172.257 -80.7915 226.146 -92.5984 -58.4107 -154.799 176.871 55.2446 89.9104 GPRESSURE: 108160 -149.009 -25.5184 195.877 -143.108 14.4945 -181.863 100.361 24.6109 82.4528 PRESSAVG: 108160 -52.8659 -14.3398 85.0413 -68.632 -5.08424 -174.644 7.44323 75.582 163.421 GPRESSAVG: 108160 -51.3068 -14.9326 90.5779 -56.4396 -4.94602 -180.324 3.10615 76.8642 160.597 TIMING: 108160 CPU: 327.446, 0.00292315/step Wall: 327.446, 0.00292315/step, 0.318168 hours remaining, 206.632812 MB of memory in use. ENERGY: 108160 744.8702 2109.2921 1961.9294 103.7299 -205964.6278 17763.4131 117.6372 0.0000 34305.4261 -148858.3297 299.5978 -183163.7559 -148762.2409 301.0017 -46.9190 -17.3539 558862.6293 35.1571 34.7813 PRESSURE: 108200 -266.47 -41.0159 36.6484 -24.8792 -336.36 -98.9918 29.8225 50.5326 85.4613 GPRESSURE: 108200 -226.628 -68.5594 59.4345 -84.9664 -309.969 -96.7456 -102.757 64.587 124.586 PRESSAVG: 108200 -202.945 14.1794 44.2783 29.0567 -65.3252 -64.5531 16.8968 114.389 135.149 GPRESSAVG: 108200 -199.245 13.4621 43.7287 17.2802 -66.3947 -60.5573 11.8772 108.491 133.017 TIMING: 108200 CPU: 327.562, 0.00289401/step Wall: 327.562, 0.00289401/step, 0.314965 hours remaining, 206.632812 MB of memory in use. ENERGY: 108200 730.1036 2081.7373 1959.7924 110.2293 -205825.0605 17725.4080 116.6299 0.0000 34234.1600 -148866.9999 298.9754 -183101.1600 -148770.9170 300.3911 -172.4562 -137.3370 559243.4413 -44.3734 -44.2075 PRESSURE: 108240 -375.526 -180.497 37.6626 -178.287 -151.559 117.653 55.3114 179.031 -186.657 GPRESSURE: 108240 -355.013 -157.635 20.4226 -103.791 -131.854 70.2492 103.394 167.35 -130.467 PRESSAVG: 108240 -42.42 7.79132 39.3742 11.2887 -230.462 -17.4851 62.4215 85.835 180.539 GPRESSAVG: 108240 -40.0934 7.31774 30.3524 20.2165 -226.184 -7.13387 66.5831 88.5039 174.435 TIMING: 108240 CPU: 327.681, 0.0029762/step Wall: 327.681, 0.0029762/step, 0.323877 hours remaining, 206.632812 MB of memory in use. ENERGY: 108240 741.2031 2071.3723 1970.2853 124.0473 -205489.5981 17324.5767 118.6158 0.0000 34382.5900 -148756.9077 300.2717 -183139.4976 -148658.0824 299.2519 -237.9142 -205.7782 558535.6181 -30.7813 -30.6142 PRESSURE: 108280 -86.9004 133.749 52.7063 102.916 -12.0724 -61.3117 -2.36911 -162.199 74.9644 GPRESSURE: 108280 -73.6414 35.7014 39.4974 174.687 23.8385 -14.5323 -56.2186 -161.237 134.317 PRESSAVG: 108280 -83.0966 63.1347 57.5333 46.2859 28.7276 13.4538 26.5624 -19.1847 72.8777 GPRESSAVG: 108280 -84.0951 69.8806 77.5051 42.1414 23.2357 10.4327 24.7313 -17.9332 79.246 TIMING: 108280 CPU: 327.797, 0.00290894/step Wall: 327.797, 0.00290894/step, 0.316525 hours remaining, 206.632812 MB of memory in use. ENERGY: 108280 709.7378 2047.6027 1965.8191 120.3669 -205775.9549 17740.7186 115.5463 0.0000 34336.7011 -148739.4625 299.8710 -183076.1635 -148643.4003 299.6002 -8.0028 28.1713 556940.4113 6.1696 6.1289 LDB: ============= START OF LOAD BALANCING ============== 331.208 LDB: ============== END OF LOAD BALANCING =============== 331.209 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 331.21 PRESSURE: 108320 62.1974 -40.5166 179.96 -54.8142 -446.723 195.926 130.241 22.8948 -399.523 GPRESSURE: 108320 90.8796 -47.2124 271.259 -44.3371 -418.93 181.194 102.753 27.2195 -346.66 PRESSAVG: 108320 91.2387 77.673 212.174 57.031 -30.4025 -4.02896 159.868 -144.578 -38.0585 GPRESSAVG: 108320 86.0675 71.135 206.513 49.9656 -21.1609 -11.4615 164.718 -136.479 -41.5689 TIMING: 108320 CPU: 327.918, 0.00301008/step Wall: 327.918, 0.00301008/step, 0.327497 hours remaining, 205.023438 MB of memory in use. ENERGY: 108320 746.7098 2004.8694 1977.2187 112.7898 -205324.6316 17526.0772 126.3516 0.0000 34109.5776 -148721.0376 297.8874 -182830.6152 -148625.3367 299.3462 -261.3498 -224.9035 558640.8425 7.5925 7.7792 PRESSURE: 108360 -138.419 154.642 -11.5135 180.636 -197.164 -54.3808 -1.33182 -136.312 -121.54 GPRESSURE: 108360 -99.2984 52.2981 7.31774 195.911 -157.365 30.5735 -7.98816 -111.9 -84.0774 PRESSAVG: 108360 9.18868 49.8884 102.132 53.4933 -43.3611 -7.79505 82.2098 -151.179 -70.8474 GPRESSAVG: 108360 15.1717 44.5939 92.7311 56.3045 -46.5631 -4.00285 72.7977 -152.167 -72.6451 TIMING: 108360 CPU: 328.036, 0.00294425/step Wall: 328.036, 0.00294425/step, 0.320301 hours remaining, 205.023438 MB of memory in use. ENERGY: 108360 713.0255 2040.8057 1990.8477 101.2824 -205971.7198 17763.4528 122.2163 0.0000 34580.7512 -148659.3382 302.0023 -183240.0894 -148570.4638 299.7110 -152.3745 -113.5803 558241.6292 -35.0066 -34.6788 LDB: ============= START OF LOAD BALANCING ============== 331.503 LDB: Largest compute 4827 load 0.029463 is 25.1% of average load 0.117383 LDB: Average compute 0.001719 is 1.5% of average load 0.117383 LDB: TIME 331.506 LOAD: AVG 0.117383 MAX 0.160599 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.023 MB LDB: TIME 331.506 LOAD: AVG 0.117383 MAX 0.160599 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: TIME 331.506 LOAD: AVG 0.117383 MAX 0.160599 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: ============== END OF LOAD BALANCING =============== 331.508 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 331.512 PRESSURE: 108400 2.40825 -171.033 -134.547 -123.242 62.411 35.7614 -49.5516 -17.4324 7.18731 GPRESSURE: 108400 35.6462 -116.553 -134.988 -215.235 57.2976 92.9187 -8.1706 -84.4502 87.5984 PRESSAVG: 108400 103.401 15.4175 -39.1206 50.7212 -9.47446 -115.133 25.5749 -166.961 29.8183 GPRESSAVG: 108400 101.558 18.4894 -32.2183 57.7273 -13.7483 -117.282 32.6909 -173.089 35.2766 TIMING: 108400 CPU: 328.161, 0.00312568/step Wall: 328.161, 0.00312567/step, 0.340004 hours remaining, 205.617188 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: 108400 758.7233 2019.0970 1979.1258 111.2498 -205834.3200 17899.0325 122.2575 0.0000 34269.9637 -148674.8704 299.2881 -182944.8341 -148576.3770 300.6386 24.0022 60.1807 557757.1492 41.2483 41.0288 PRESSURE: 108440 100.322 -72.7879 0.88595 -14.9719 -240.474 -230.76 74.3457 -261.671 -223.052 GPRESSURE: 108440 104.549 -28.0177 62.0228 -103.179 -171.022 -232.085 34.7551 -175.834 -189.253 PRESSAVG: 108440 8.98002 -134.98 -54.6126 -77.9882 -33.7246 -108.558 20.4149 -153.778 38.6727 GPRESSAVG: 108440 13.6131 -132.202 -52.7252 -83.1471 -38.8104 -114.3 20.0869 -148.552 38.3158 TIMING: 108440 CPU: 328.278, 0.00292445/step Wall: 328.278, 0.00292445/step, 0.318083 hours remaining, 206.085938 MB of memory in use. ENERGY: 108440 736.3650 2040.9660 1985.8733 119.0466 -205701.9887 17605.0452 126.0890 0.0000 34499.7991 -148588.8046 301.2953 -183088.6037 -148497.3362 299.9289 -121.0679 -85.2421 557471.7965 4.6427 4.3728 PRESSURE: 108480 -33.6426 -238.742 29.289 -207.358 48.8819 100.08 22.0098 42.7479 173.026 GPRESSURE: 108480 8.78299 -191.26 11.8724 -221.437 75.4011 139.503 -24.0834 -18.8014 212.881 PRESSAVG: 108480 -53.1609 -94.0809 2.35276 -50.3373 -43.3603 102.046 37.6219 67.5779 96.9913 GPRESSAVG: 108480 -55.5889 -92.304 -6.02712 -49.6522 -36.7562 118.204 33.7622 65.7093 92.863 TIMING: 108480 CPU: 328.393, 0.00289732/step Wall: 328.393, 0.00289732/step, 0.3151 hours remaining, 206.085938 MB of memory in use. ENERGY: 108480 708.5481 2052.6811 1971.3865 113.7996 -205798.1855 17765.7176 115.8476 0.0000 34433.8957 -148636.3091 300.7198 -183070.2049 -148536.7266 300.5106 62.7552 99.0218 556955.7078 0.1567 0.1726 PRESSURE: 108520 114.5 -69.3578 84.3735 -41.1651 57.5051 105.079 -33.6562 60.1421 105.367 GPRESSURE: 108520 132.723 -58.8411 134.932 -33.5455 32.5613 49.197 -80.2118 133.147 209.093 PRESSAVG: 108520 -72.3645 -18.5168 66.6826 12.7154 44.6354 76.3952 13.9229 32.2558 36.2049 GPRESSAVG: 108520 -73.1907 -13.0602 75.5325 16.5319 39.1674 67.4191 11.2852 33.7541 43.2531 TIMING: 108520 CPU: 328.51, 0.00291199/step Wall: 328.51, 0.00291199/step, 0.316663 hours remaining, 206.085938 MB of memory in use. ENERGY: 108520 736.9889 1986.7618 1971.9072 120.2869 -205746.3539 17820.5937 109.0271 0.0000 34253.7488 -148747.0394 299.1465 -183000.7881 -148648.4688 299.9428 92.4573 124.7925 557449.7872 2.8253 3.0766 PRESSURE: 108560 -62.0642 -70.5638 120.046 -58.4486 -204.995 -69.9596 -77.865 -130.018 -132.644 GPRESSURE: 108560 -42.6009 -106.292 64.693 -0.46138 -208.933 -78.4329 -100.183 -236.285 -52.6545 PRESSAVG: 108560 -16.3153 -3.88983 180.054 18.3917 -27.0065 34.9441 7.90343 -34.8236 -12.1599 GPRESSAVG: 108560 -16.7811 -11.5159 177.599 9.42849 -23.594 36.7991 14.062 -39.8354 -15.2653 TIMING: 108560 CPU: 328.627, 0.00292139/step Wall: 328.627, 0.00292139/step, 0.317652 hours remaining, 206.085938 MB of memory in use. ENERGY: 108560 727.9064 2058.7569 2001.6849 115.3933 -205859.8958 17742.7525 112.4141 0.0000 34330.5203 -148770.4674 299.8170 -183100.9877 -148669.9142 299.1888 -133.2345 -101.3960 558653.2572 -18.4939 -18.5468 PRESSURE: 108600 221.504 -157.587 150.278 -84.7327 -29.2233 -81.1545 -11.191 -104.113 205.134 GPRESSURE: 108600 211.804 -173.456 207.387 41.3688 18.4927 -35.9283 26.8227 -135.943 279.04 PRESSAVG: 108600 75.7736 -98.9988 178.198 -59.5321 -71.5233 -16.8865 -5.81323 -55.9618 -29.9995 GPRESSAVG: 108600 74.066 -89.8254 184.92 -59.7088 -74.1013 -21.1542 -7.24743 -58.4849 -24.242 TIMING: 108600 CPU: 328.743, 0.00291121/step Wall: 328.743, 0.00291121/step, 0.316513 hours remaining, 206.085938 MB of memory in use. ENERGY: 108600 668.0188 2037.8032 1988.7785 119.4722 -206053.0874 17979.3563 109.3554 0.0000 34451.6033 -148698.6998 300.8744 -183150.3031 -148607.7125 300.7442 132.4714 169.7791 558203.9079 -8.5831 -8.0924 PRESSURE: 108640 340.13 0.820428 75.349 61.382 -86.6393 -43.3592 -53.4019 -107.881 162.026 GPRESSURE: 108640 384.832 -72.2859 59.047 168.643 -28.9396 -54.0402 -54.6546 -57.8281 158.263 PRESSAVG: 108640 150.244 -85.4804 59.2138 -10.7321 -124.117 -69.2968 -82.5445 -106.165 38.3325 GPRESSAVG: 108640 156.046 -93.891 55.3927 -3.25421 -123.325 -65.8397 -80.8777 -104.996 30.543 TIMING: 108640 CPU: 328.857, 0.00285386/step Wall: 328.857, 0.00285386/step, 0.310246 hours remaining, 206.085938 MB of memory in use. ENERGY: 108640 692.8992 2087.3688 1995.9715 117.9839 -206224.3582 17882.0467 102.8084 0.0000 34589.1625 -148756.1172 302.0758 -183345.2797 -148651.4589 300.3299 138.5056 171.3851 557018.1562 21.4866 21.0878 PRESSURE: 108680 82.4852 38.9426 60.6964 12.833 -140.502 11.0115 -33.9228 -99.3259 26.6908 GPRESSURE: 108680 105.988 34.7765 219.747 52.1734 -85.0314 31.1788 -76.1275 -109.193 47.4958 PRESSAVG: 108680 -50.7847 40.7607 85.6078 59.9564 -95.822 -1.23378 -15.0511 -83.9516 16.1399 GPRESSAVG: 108680 -55.845 43.161 83.9927 53.8578 -92.6272 1.52935 -8.37741 -86.023 16.5021 TIMING: 108680 CPU: 328.973, 0.00289342/step Wall: 328.973, 0.00289342/step, 0.314514 hours remaining, 206.085938 MB of memory in use. ENERGY: 108680 679.2438 2072.9122 1945.5220 119.8514 -205631.9020 17589.8435 106.3583 0.0000 34420.5792 -148697.5915 300.6035 -183118.1707 -148605.0402 300.0694 -10.4418 22.8176 557832.3146 -43.4889 -43.9900 PRESSURE: 108720 -44.2175 90.5061 -174.654 2.39665 -119.906 -100.583 -265.526 -104.151 -199.821 GPRESSURE: 108720 3.25826 119.01 -102.553 -20.5579 -68.637 -135.635 -253.79 -134.405 -181.477 PRESSAVG: 108720 -56.6745 31.5656 28.8007 -26.2679 -38.4855 33.4443 -71.7582 -33.255 51.9923 GPRESSAVG: 108720 -58.0068 33.0373 28.8153 -20.0218 -36.304 34.3906 -79.9723 -31.5233 50.9945 TIMING: 108720 CPU: 329.088, 0.00287706/step Wall: 329.088, 0.00287706/step, 0.312704 hours remaining, 206.085938 MB of memory in use. ENERGY: 108720 719.8743 2064.8225 1969.3649 119.5134 -205627.0418 17590.8397 110.9133 0.0000 34374.2896 -148677.4241 300.1992 -183051.7137 -148584.7751 300.1258 -121.3147 -82.2854 557795.5015 -14.3892 -14.4388 PRESSURE: 108760 -52.2346 44.2534 -140.312 -29.1728 96.952 -195.485 -72.6385 -69.5226 -110.429 GPRESSURE: 108760 5.49468 91.2713 -137.005 -31.0057 67.1101 -233.773 -123.215 -25.6794 -42.4424 PRESSAVG: 108760 26.1948 51.0444 -109.184 -33.3211 29.8373 -146.828 -118.153 -84.1286 -96.4946 GPRESSAVG: 108760 28.0717 44.639 -114.931 -33.1809 21.8399 -149.589 -121.72 -87.0875 -90.3927 TIMING: 108760 CPU: 329.203, 0.00287951/step Wall: 329.203, 0.00287951/step, 0.312938 hours remaining, 206.085938 MB of memory in use. ENERGY: 108760 738.0544 2069.7110 1955.7810 113.3509 -205657.2957 17684.9436 110.6804 0.0000 34293.0232 -148691.7511 299.4895 -182984.7743 -148599.6330 300.4492 -21.9038 10.0541 557732.5539 -13.4875 -13.4937 PRESSURE: 108800 31.2471 124.985 -223.559 57.0206 140.26 -108.817 -132.562 61.7169 100.371 GPRESSURE: 108800 104.947 84.9648 -229.683 36.2001 183.421 -74.572 -52.962 20.8394 98.7828 PRESSAVG: 108800 1.09167 66.7042 -133.854 -14.4792 169.9 -192.27 -49.0727 -40.8476 -89.8466 GPRESSAVG: 108800 1.18827 65.3774 -133.369 -16.1802 173.948 -190.2 -40.7026 -27.4493 -95.2215 TIMING: 108800 CPU: 329.318, 0.0028752/step Wall: 329.318, 0.0028752/step, 0.312438 hours remaining, 206.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 108800 708.0735 2049.7411 1971.0568 104.2626 -205609.7807 17828.8788 109.8905 0.0000 34244.6379 -148593.2396 299.0669 -182837.8775 -148501.1312 299.5739 90.6259 129.0503 557553.7803 27.0484 26.6383 PRESSURE: 108840 -173.683 -10.4409 -144.258 -62.6245 -27.5566 -219.04 -24.5403 -214.886 214.125 GPRESSURE: 108840 -149.255 -8.07816 -83.3586 -51.2347 -11.3918 -334.365 -37.0171 -127.071 272.016 PRESSAVG: 108840 22.6882 38.2992 -193.219 -15.9887 -81.1467 -88.3613 -100.814 7.58049 -107.225 GPRESSAVG: 108840 20.0554 47.3065 -180.936 -16.2053 -75.6281 -89.7872 -104.039 5.45628 -111.167 TIMING: 108840 CPU: 329.434, 0.00288324/step Wall: 329.434, 0.00288323/step, 0.313279 hours remaining, 206.085938 MB of memory in use. ENERGY: 108840 698.2131 2032.8738 1975.6511 117.8254 -205958.2714 17936.3266 107.2422 0.0000 34431.9678 -148658.1714 300.7029 -183090.1392 -148561.1987 299.7660 4.2952 37.1231 556524.0180 -55.2279 -55.5798 PRESSURE: 108880 294.368 179.026 72.4951 163.891 313.558 -71.4354 134.34 -148.925 158.975 GPRESSURE: 108880 338.598 198.862 50.4201 98.9128 322.264 -35.3629 204.087 -180.786 208.812 PRESSAVG: 108880 -46.4808 55.411 -26.2637 22.9801 24.688 -127.41 75.4909 -174.413 46.6251 GPRESSAVG: 108880 -47.713 50.4258 -35.2695 14.5046 29.471 -133.021 77.2389 -183.964 43.4687 TIMING: 108880 CPU: 329.549, 0.00289156/step Wall: 329.549, 0.00289156/step, 0.314152 hours remaining, 206.085938 MB of memory in use. ENERGY: 108880 717.5061 2045.5070 1968.6880 114.7248 -206207.0669 18063.7726 118.1269 0.0000 34462.6527 -148716.0888 300.9709 -183178.7415 -148625.5324 300.4269 255.6338 289.8914 556771.8865 8.2774 8.4089 PRESSURE: 108920 -265.089 35.5294 -103.229 6.5018 -3.0836 38.5405 -168.87 -30.6622 -330.054 GPRESSURE: 108920 -187.964 41.1127 -125.121 -137.65 49.1302 -22.0536 -127.785 -31.1896 -350.066 PRESSAVG: 108920 3.47067 -21.1609 41.93 -36.4872 146.741 -61.8256 40.8512 -131.282 -34.2163 GPRESSAVG: 108920 7.30378 -21.8364 39.7868 -30.7573 137.163 -67.7741 43.3865 -130.349 -28.6596 TIMING: 108920 CPU: 329.667, 0.00294836/step Wall: 329.667, 0.00294835/step, 0.32029 hours remaining, 206.085938 MB of memory in use. ENERGY: 108920 737.1768 2067.1975 1996.7210 109.3149 -205769.5829 17579.8525 128.2313 0.0000 34383.1756 -148767.9132 300.2768 -183151.0888 -148675.5141 300.0748 -199.4086 -162.9666 557948.4836 38.6653 38.6025 PRESSURE: 108960 112.021 50.6529 151.586 15.1896 -29.864 81.6519 28.855 61.8507 46.3968 GPRESSURE: 108960 174.758 76.3947 146.922 -26.1834 -45.6407 -44.2894 -5.5591 150.823 81.3751 PRESSAVG: 108960 54.1484 50.6975 4.9626 17.2832 -2.07922 45.4906 -92.3772 -12.3804 -50.9769 GPRESSAVG: 108960 56.9837 50.1216 10.4483 21.6604 -5.05358 43.3797 -102.683 -8.12219 -51.866 TIMING: 108960 CPU: 329.783, 0.00288337/step Wall: 329.783, 0.00288337/step, 0.313198 hours remaining, 206.085938 MB of memory in use. ENERGY: 108960 693.5122 2027.5494 1987.7589 115.0641 -205776.2582 17782.4139 119.3331 0.0000 34341.0866 -148709.5399 299.9093 -183050.6265 -148604.0518 299.5433 42.8513 70.1642 557852.9709 0.3641 0.0213 WRITING COORDINATES TO DCD FILE Equilibration.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: 109000 -345.337 -19.238 54.2171 -25.1076 -97.3445 22.9821 -99.5546 -22.1998 -70.8006 GPRESSURE: 109000 -336.958 -48.5483 -23.3102 11.3931 -9.04856 -2.01327 -130.165 -12.6079 -49.7928 PRESSAVG: 109000 -99.9237 68.4848 144.354 51.4979 42.8974 0.430956 -5.24014 -41.0271 144.241 GPRESSAVG: 109000 -106.471 66.3987 142.705 51.6825 49.4893 10.3679 3.34166 -44.5451 145.8 TIMING: 109000 CPU: 329.918, 0.00337485/step Wall: 329.918, 0.00337485/step, 0.366546 hours remaining, 206.210938 MB of memory in use. ENERGY: 109000 741.6831 2030.3463 1972.9935 103.9381 -205319.1023 17465.1780 122.8801 0.0000 34179.1267 -148702.9565 298.4948 -182882.0832 -148608.5450 299.8885 -171.1607 -131.9333 559063.3955 29.0715 29.6059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 PRESSURE: 109040 -137.96 -107.231 51.6009 -111.297 -77.3466 152.08 -35.8092 95.523 -221.169 GPRESSURE: 109040 -111.26 -43.4948 51.5309 -128.205 -24.8748 104.895 3.60787 49.9058 -193.906 PRESSAVG: 109040 24.3791 -56.8872 84.7773 -62.1438 87.6761 117.255 -29.8276 62.1446 -2.19322 GPRESSAVG: 109040 22.1054 -51.8657 87.6982 -69.5365 91.8127 109.815 -34.1392 64.8493 -4.73103 TIMING: 109040 CPU: 330.036, 0.00295987/step Wall: 330.036, 0.00295987/step, 0.321442 hours remaining, 206.210938 MB of memory in use. ENERGY: 109040 725.4997 2074.0086 1955.0891 103.1302 -205410.0604 17614.3252 131.3119 0.0000 34095.6687 -148711.0270 297.7660 -182806.6957 -148610.4087 299.4933 -145.4918 -110.0137 558785.4979 36.6207 36.3957 PRESSURE: 109080 -143.069 40.0928 116.761 33.278 -140.546 332.346 67.202 197.925 36.0308 GPRESSURE: 109080 -106.343 5.6499 176.117 44.2506 -120.08 338.361 61.2285 242.954 86.693 PRESSAVG: 109080 174.668 -5.0114 177.059 -9.05352 -12.441 175.547 95.731 86.8958 -68.0787 GPRESSAVG: 109080 173.362 -2.9152 170.459 -6.52286 -15.7384 170.075 102.07 96.94 -62.724 TIMING: 109080 CPU: 330.153, 0.00292041/step Wall: 330.153, 0.00292041/step, 0.317124 hours remaining, 206.210938 MB of memory in use. ENERGY: 109080 731.6639 2085.1477 1967.9715 114.2935 -205769.0945 17670.0290 115.2007 0.0000 34392.7497 -148692.0385 300.3604 -183084.7882 -148587.4019 299.8932 -82.5278 -46.5766 557395.8644 31.3827 31.6333 PRESSURE: 109120 -363.838 -271.172 -113.187 -283.032 -267.617 124.195 -77.5286 14.1519 -165.813 GPRESSURE: 109120 -348.949 -242.562 -103.851 -318.457 -191.716 38.144 -48.9909 -10.3285 -167.641 PRESSAVG: 109120 -1.58495 -70.6364 4.14603 -77.6695 -3.62927 86.8487 12.5597 -41.2089 106.482 GPRESSAVG: 109120 5.08722 -77.9106 9.00461 -71.7603 -5.96942 105.057 8.6116 -49.7 102.728 TIMING: 109120 CPU: 330.27, 0.00292254/step Wall: 330.27, 0.00292254/step, 0.317323 hours remaining, 206.210938 MB of memory in use. ENERGY: 109120 742.9228 2045.8519 1984.7074 117.5225 -205263.2090 17239.6856 106.8043 0.0000 34271.5521 -148754.1623 299.3020 -183025.7144 -148661.7405 300.9139 -265.7561 -236.1017 557814.3913 33.7560 33.9485 PRESSURE: 109160 89.4434 65.4909 -208.146 78.4672 152.639 63.323 -108.431 -25.3071 -169.807 GPRESSURE: 109160 118.364 48.1343 -213.403 43.7198 162.911 -12.107 -182.984 -40.2234 -104.208 PRESSAVG: 109160 -51.3101 -70.5216 -87.2961 -76.1014 123.157 75.2511 -16.7889 -11.8956 -106.808 GPRESSAVG: 109160 -55.6017 -72.9205 -86.0823 -80.5958 123.963 65.063 -25.1187 -2.47562 -103.625 TIMING: 109160 CPU: 330.386, 0.0029009/step Wall: 330.386, 0.0029009/step, 0.314941 hours remaining, 206.210938 MB of memory in use. ENERGY: 109160 729.9805 2016.4034 1979.8007 120.6194 -205976.1296 17999.5076 107.8291 0.0000 34299.3059 -148722.6831 299.5444 -183021.9889 -148627.8829 299.5582 24.0920 59.0222 557174.0544 -11.6534 -11.7548 PRESSURE: 109200 404.528 -24.6917 -112.508 67.5146 132.793 -10.5391 -23.7453 66.5474 -351.359 GPRESSURE: 109200 412.354 -34.9922 -97.3797 108.958 213.085 13.4315 -77.0258 111.357 -324.438 PRESSAVG: 109200 150.183 93.8383 -119.711 150.204 -13.3696 64.682 -15.8662 60.84 -165.043 GPRESSAVG: 109200 152.418 100.363 -126.134 145.993 -11.9378 75.4259 -6.21611 53.5908 -169.546 TIMING: 109200 CPU: 330.503, 0.00291796/step Wall: 330.503, 0.00291796/step, 0.31676 hours remaining, 206.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109200 722.3409 2044.3255 1955.2030 117.8295 -206290.9508 18085.9654 113.6274 0.0000 34504.1378 -148747.5213 301.3332 -183251.6591 -148644.5945 299.6625 61.9878 100.3338 557477.9100 -9.4101 -9.6884 PRESSURE: 109240 203.453 56.6437 5.02958 179.833 18.1788 -140.619 51.8557 36.1473 139.736 GPRESSURE: 109240 242.484 -11.89 -12.6572 202.554 74.2208 -180.496 10.4378 47.1292 151.717 PRESSAVG: 109240 185.749 2.49488 -105.064 109.929 89.2234 -50.7395 -34.8087 73.0911 -244.736 GPRESSAVG: 109240 188.516 -0.378271 -106.462 113.246 87.2312 -55.7259 -37.1656 72.3379 -243.675 TIMING: 109240 CPU: 330.618, 0.00287752/step Wall: 330.618, 0.00287752/step, 0.312339 hours remaining, 206.210938 MB of memory in use. ENERGY: 109240 738.3407 2040.8027 1980.4507 109.1052 -206034.1828 17996.1243 117.0803 0.0000 34294.8644 -148757.4143 299.5056 -183052.2787 -148670.1018 300.0663 120.4559 156.1407 556422.0313 10.0787 10.6906 PRESSURE: 109280 -78.8215 -18.5431 43.9599 83.1166 -270.528 -282.871 79.0111 -123.497 -422.379 GPRESSURE: 109280 -77.8933 -8.6965 29.0808 53.3435 -153.524 -174.017 24.4568 -155.471 -434.425 PRESSAVG: 109280 149.17 19.0373 27.545 138.127 -23.1584 -233.826 64.813 -43.6786 -128.854 GPRESSAVG: 109280 146.447 16.604 26.7453 140.447 -23.2339 -229.457 59.8551 -55.4877 -125.232 TIMING: 109280 CPU: 330.734, 0.00289699/step Wall: 330.734, 0.00289699/step, 0.31442 hours remaining, 206.210938 MB of memory in use. ENERGY: 109280 755.1496 2030.2106 1952.1144 108.9181 -205653.7980 17493.0378 114.3660 0.0000 34414.6463 -148785.3553 300.5517 -183200.0015 -148684.6706 299.6584 -257.2425 -221.9476 557346.8397 -0.9475 -0.6732 PRESSURE: 109320 38.8416 -36.4141 -13.5041 -42.7074 44.1203 -32.3873 -7.77711 61.4706 -206.406 GPRESSURE: 109320 67.7326 34.5017 2.62275 -88.0909 130.203 -4.89814 -41.7875 -23.1222 -204.139 PRESSAVG: 109320 65.1404 32.2328 -1.49049 75.7367 -4.38187 -131.916 21.8948 1.63387 -144.782 GPRESSAVG: 109320 65.7561 37.2801 3.7865 79.2774 4.12206 -137.547 29.2969 -1.50647 -151.576 TIMING: 109320 CPU: 330.849, 0.00289294/step Wall: 330.849, 0.00289294/step, 0.313949 hours remaining, 206.210938 MB of memory in use. ENERGY: 109320 730.2715 2070.4264 1966.8816 112.2214 -205659.4333 17619.4664 112.8875 0.0000 34271.2429 -148776.0355 299.2993 -183047.2784 -148688.4403 300.1862 -41.1481 -2.0677 556904.4943 -28.0077 -27.2328 PRESSURE: 109360 202.932 163.634 -5.51538 117.851 151.721 13.055 -22.8584 122.881 91.1156 GPRESSURE: 109360 250.302 123.262 1.31443 167.914 187.176 1.12312 -61.1207 115.287 109.076 PRESSAVG: 109360 158.751 77.4802 -6.87439 49.4941 183.967 -106.215 -10.4823 -5.96188 -71.0335 GPRESSAVG: 109360 156.321 73.2283 -8.06884 44.3647 178.895 -103.195 -14.542 0.118306 -64.0252 TIMING: 109360 CPU: 330.966, 0.00290719/step Wall: 330.966, 0.00290719/step, 0.315463 hours remaining, 206.210938 MB of memory in use. ENERGY: 109360 708.9833 2085.6778 1960.5783 112.8992 -206110.7590 18040.6855 124.7783 0.0000 34203.5228 -148873.6339 298.7079 -183077.1567 -148777.7996 299.9355 148.5893 182.1849 556398.1117 90.5614 90.3970 PRESSURE: 109400 27.0692 92.7023 165.045 64.5174 29.9903 -139.539 110.265 -75.5601 -287.492 GPRESSURE: 109400 45.133 99.4716 167.285 29.4418 99.0852 -159.62 127.663 -54.1377 -267.895 PRESSAVG: 109400 32.9696 97.5352 106.307 59.1316 58.0186 -102.674 70.9604 -18.2457 -235.996 GPRESSAVG: 109400 35.9409 101.03 105.741 54.8601 53.3668 -97.6514 77.0126 -15.1646 -235.261 TIMING: 109400 CPU: 331.081, 0.00289254/step Wall: 331.081, 0.00289254/step, 0.313841 hours remaining, 206.210938 MB of memory in use. ENERGY: 109400 689.4595 2048.0496 1976.6372 100.3476 -205819.3517 17650.9479 121.5992 0.0000 34347.6240 -148884.6867 299.9663 -183232.3106 -148789.2206 298.9553 -76.8109 -41.2256 556627.1912 -48.3360 -48.6512 PRESSURE: 109440 10.2465 -27.5343 -71.5113 -53.8901 -96.8669 134.588 -115.45 124.988 -193.598 GPRESSURE: 109440 126.261 0.426286 -16.1909 -5.69554 -36.1475 189.021 -114.648 121.761 -268.407 PRESSAVG: 109440 115.989 19.9662 -31.8803 -13.1988 -57.2223 -51.6868 -88.9511 -23.3395 -56.3806 GPRESSAVG: 109440 114.468 19.7592 -31.3826 -8.12152 -51.2291 -59.5068 -95.3904 -15.1253 -61.8022 TIMING: 109440 CPU: 331.198, 0.00291846/step Wall: 331.198, 0.00291846/step, 0.316621 hours remaining, 206.210938 MB of memory in use. ENERGY: 109440 739.5081 2065.9675 1946.9201 112.5792 -205962.0291 17656.1406 112.6776 0.0000 34400.7461 -148927.4899 300.4303 -183328.2360 -148833.8697 299.7336 -93.4059 -59.4313 556722.8952 0.7955 0.4789 PRESSURE: 109480 42.1461 100.506 -171.992 67.5041 38.69 -7.19011 -191.207 32.2412 -1.88202 GPRESSURE: 109480 38.2081 157.686 -238.589 41.7017 92.1315 -105.92 -229.501 90.2362 57.0563 PRESSAVG: 109480 50.009 40.4488 -5.91392 8.83264 19.0525 19.7041 -43.2215 19.7845 -43.612 GPRESSAVG: 109480 52.5977 35.0385 -8.78244 7.51328 13.97 16.7893 -50.4683 10.8467 -40.7743 TIMING: 109480 CPU: 331.313, 0.00288207/step Wall: 331.313, 0.00288207/step, 0.31264 hours remaining, 206.210938 MB of memory in use. ENERGY: 109480 722.4492 2087.8557 1961.7913 108.8584 -205854.2618 17748.6781 113.2009 0.0000 34225.1760 -148886.2521 298.8970 -183111.4281 -148792.5556 299.3371 26.3180 62.4653 556680.7357 8.4831 8.5978 PRESSURE: 109520 -21.6025 -37.9335 184.214 -40.0073 -57.6366 22.2048 224.125 77.5667 -111.833 GPRESSURE: 109520 24.0528 52.5786 234.54 -182.819 -17.0033 7.1343 179.644 74.7953 -94.8353 PRESSAVG: 109520 63.6426 61.9393 67.2282 48.8418 2.33653 17.9166 86.454 83.5839 63.4124 GPRESSAVG: 109520 58.4069 68.663 75.9505 49.6983 9.86159 18.8944 90.4662 85.458 59.6629 TIMING: 109520 CPU: 331.427, 0.00285402/step Wall: 331.427, 0.00285402/step, 0.309566 hours remaining, 206.210938 MB of memory in use. ENERGY: 109520 727.5577 2120.7650 1939.1293 116.9397 -205638.4930 17632.1345 120.1532 0.0000 34145.9956 -148835.8179 298.2055 -182981.8135 -148751.6713 299.0165 -63.6905 -29.2619 557081.7578 43.1305 42.6438 PRESSURE: 109560 -36.089 103.867 21.4954 84.2504 -20.4898 -107.592 40.9564 -41.3057 -219.82 GPRESSURE: 109560 42.3365 142.833 69.661 -20.3337 11.6775 -61.2013 50.6731 -55.7583 -225.688 PRESSAVG: 109560 16.6207 30.9963 -35.8568 19.9165 39.2648 -33.7443 -4.53815 40.7206 -117.704 GPRESSAVG: 109560 22.861 25.125 -45.3919 21.0833 38.9027 -26.6799 3.67959 40.6487 -123.496 TIMING: 109560 CPU: 331.545, 0.00294695/step Wall: 331.545, 0.00294695/step, 0.319613 hours remaining, 206.210938 MB of memory in use. ENERGY: 109560 694.3474 2060.9362 1963.9425 98.5138 -205278.3785 17513.1290 125.2483 0.0000 34041.6633 -148780.5979 297.2943 -182822.2613 -148684.9222 298.6794 -92.1329 -57.2246 557329.2420 -20.6060 -20.5776 PRESSURE: 109600 -71.4641 166.55 -143.097 145.669 -251.487 17.5358 -150.912 37.3056 -312.377 GPRESSURE: 109600 -70.526 98.6826 -135.506 197.12 -174.196 43.532 -108.587 40.3973 -308.673 PRESSAVG: 109600 -17.2807 146.316 36.5855 135.942 -48.2366 -40.6788 45.9529 -2.20752 -31.3183 GPRESSAVG: 109600 -20.2645 141.105 35.0029 137.773 -47.5213 -33.9244 46.8389 -4.89645 -28.7773 TIMING: 109600 CPU: 331.663, 0.00293511/step Wall: 331.663, 0.00293511/step, 0.318296 hours remaining, 206.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 109600 707.3686 2052.5387 1980.8428 113.6869 -205575.2566 17323.4433 115.4874 0.0000 34513.0086 -148768.8803 301.4107 -183281.8889 -148663.6613 298.8109 -211.7761 -184.4650 556822.8209 -32.2785 -32.1877 PRESSURE: 109640 -193.138 260.72 -144.627 235.862 -25.4878 -61.4347 -119.742 -124.295 -138.035 GPRESSURE: 109640 -211.696 166.919 -85.774 197.572 74.8983 65.6237 -144.568 -148.001 -115.203 PRESSAVG: 109640 -45.9961 132.568 -44.4977 102.426 -26.5822 67.3636 -35.4244 55.0746 56.3729 GPRESSAVG: 109640 -40.1782 135.695 -43.2046 99.1554 -32.4956 61.5238 -36.2536 52.4442 55.5603 TIMING: 109640 CPU: 331.779, 0.00291556/step Wall: 331.779, 0.00291556/step, 0.316144 hours remaining, 206.210938 MB of memory in use. ENERGY: 109640 683.0756 2029.2509 1990.9171 106.1762 -205579.9105 17646.0000 112.5498 0.0000 34178.2948 -148833.6462 298.4875 -183011.9411 -148735.5135 300.5432 -118.8868 -84.0002 557616.8594 -5.4018 -5.7045 PRESSURE: 109680 22.0173 -12.0855 50.842 -65.5688 -153.308 4.77759 68.9647 -90.5878 -158.403 GPRESSURE: 109680 98.8398 31.2297 -20.274 -87.627 -141.172 -5.86958 86.5972 -98.8581 -143.578 PRESSAVG: 109680 105.066 66.6506 -55.1246 29.2695 -62.7488 20.9993 -28.079 -74.7147 -111.694 GPRESSAVG: 109680 95.9169 67.9041 -51.6286 36.3775 -59.9888 21.5618 -34.5752 -75.3137 -103.137 TIMING: 109680 CPU: 331.898, 0.00295773/step Wall: 331.898, 0.00295773/step, 0.320684 hours remaining, 206.210938 MB of memory in use. ENERGY: 109680 702.4148 2030.6019 1971.6193 104.3733 -205775.5329 17685.6579 113.6495 0.0000 34323.1287 -148844.0873 299.7524 -183167.2161 -148746.8083 298.6283 -96.5643 -61.9700 557715.2253 -23.1257 -22.4031 PRESSURE: 109720 66.0553 14.4847 -99.7247 -44.3513 -367.911 13.1766 -95.9951 65.1576 -414.17 GPRESSURE: 109720 56.464 43.1302 -26.3888 -31.7528 -278.302 13.0015 -107.094 30.5555 -383.113 PRESSAVG: 109720 20.1688 -79.799 -81.2186 -137.23 -53.191 2.38172 -67.242 -33.7053 -166.738 GPRESSAVG: 109720 18.6254 -82.1362 -69.1277 -141.199 -57.8696 -3.41026 -66.1173 -31.9828 -159.691 TIMING: 109720 CPU: 332.014, 0.00289984/step Wall: 332.014, 0.00289984/step, 0.314375 hours remaining, 206.210938 MB of memory in use. ENERGY: 109720 753.0334 2042.8040 1962.6390 121.8245 -205869.0935 17749.5333 116.9540 0.0000 34263.8718 -148858.4336 299.2349 -183122.3053 -148771.0367 300.6330 -238.6755 -201.6504 558315.3275 -66.5866 -66.3118 PRESSURE: 109760 173.729 -29.2322 82.2856 -34.3908 275.977 -4.99993 55.0169 122.619 -73.545 GPRESSURE: 109760 194.526 -35.1962 127.95 -62.131 355.525 -0.682581 33.3675 130.974 -80.5303 PRESSAVG: 109760 154.943 -10.2342 -51.8418 -48.2364 9.28383 -54.9945 -57.9807 25.9407 -110.48 GPRESSAVG: 109760 158.354 -10.8645 -60.4563 -47.1061 10.693 -45.8017 -57.9388 25.5818 -116.754 TIMING: 109760 CPU: 332.13, 0.00289781/step Wall: 332.13, 0.00289781/step, 0.314123 hours remaining, 206.210938 MB of memory in use. ENERGY: 109760 673.7621 2049.7762 1966.4905 111.8477 -206081.7055 18127.7843 116.2716 0.0000 34164.9556 -148870.8175 298.3711 -183035.7731 -148771.2720 299.2726 125.3869 156.5070 556982.9553 17.9158 17.4312 PRESSURE: 109800 114.323 72.9504 -1.58396 86.467 -158.17 -204.159 -95.2301 47.8451 -371.109 GPRESSURE: 109800 149.179 27.7093 103.694 86.8553 -122.399 -202.661 -159.88 112.815 -341.222 PRESSAVG: 109800 117.41 -43.2325 131.062 -31.6014 54.1813 -182.997 72.2717 4.14662 -199.475 GPRESSAVG: 109800 119.595 -40.8238 142.475 -33.0173 60.4001 -189.816 71.9873 10.6034 -206.98 TIMING: 109800 CPU: 332.246, 0.00290449/step Wall: 332.246, 0.00290449/step, 0.314815 hours remaining, 206.210938 MB of memory in use. ENERGY: 109800 721.5159 2046.2450 1960.2948 115.1333 -205722.3386 17746.2719 114.5785 0.0000 34046.0351 -148972.2641 297.3325 -183018.2992 -148875.6485 298.2592 -138.3186 -104.8142 557639.3183 -9.2948 -8.9951 PRESSURE: 109840 112.406 20.4916 48.8072 58.8422 126.321 -328.052 -39.3044 -66.0659 72.3954 GPRESSURE: 109840 188.153 28.7433 204.004 49.0597 111.361 -384.509 -84.2324 -41.8932 104.688 PRESSAVG: 109840 145.446 15.0317 31.6851 36.8106 42.5116 -149.439 -87.2906 118.5 -51.429 GPRESSAVG: 109840 140.427 17.1749 26.3766 42.1535 41.3165 -152.904 -86.2174 118.994 -46.0806 TIMING: 109840 CPU: 332.363, 0.00292436/step Wall: 332.363, 0.00292435/step, 0.316935 hours remaining, 206.210938 MB of memory in use. ENERGY: 109840 724.5920 2105.3701 1947.7174 115.8868 -206281.5796 18075.2843 116.5147 0.0000 34310.1414 -148886.0729 299.6390 -183196.2143 -148785.8520 299.5949 103.7075 134.7336 556557.0720 45.5096 45.2211 PRESSURE: 109880 -460.979 32.0856 -258.69 69.678 -344.749 -51.8854 -179.615 130.317 -99.6123 GPRESSURE: 109880 -369.583 58.0198 -160.218 54.1574 -320.209 -49.6987 -274.239 106.854 -99.1324 PRESSAVG: 109880 -43.8246 23.959 -30.2697 62.0917 -8.49641 -145.888 -19.4758 87.0118 15.1303 GPRESSAVG: 109880 -45.5698 26.6914 -46.7246 57.1795 -6.71337 -141.421 -30.2546 81.1282 14.529 TIMING: 109880 CPU: 332.479, 0.00291356/step Wall: 332.479, 0.00291356/step, 0.315732 hours remaining, 206.210938 MB of memory in use. ENERGY: 109880 692.2248 2089.4545 1990.9695 121.9878 -205679.9398 17316.8075 123.6518 0.0000 34398.7157 -148946.1282 300.4125 -183344.8439 -148852.6983 300.2280 -301.7799 -262.9746 557132.1255 -12.3969 -12.5847 PRESSURE: 109920 25.2029 -63.0153 -79.9276 -32.6925 -168.575 -169.889 41.2816 -21.2823 -199.783 GPRESSURE: 109920 0.704058 -120.24 -27.9058 -5.40404 -139.444 -161.126 17.5276 0.482185 -117.44 PRESSAVG: 109920 -63.0668 -95.3528 -187.546 -61.2542 -2.54343 -125.97 -76.5872 27.3549 91.7807 GPRESSAVG: 109920 -58.9937 -105.542 -181.629 -63.2417 -8.64157 -129.567 -63.6562 26.2906 93.5722 TIMING: 109920 CPU: 332.595, 0.00288725/step Wall: 332.595, 0.00288725/step, 0.31285 hours remaining, 206.210938 MB of memory in use. ENERGY: 109920 753.2940 2025.8315 1969.2339 115.3258 -205804.7906 17609.7259 114.0714 0.0000 34224.5520 -148992.7563 298.8915 -183217.3083 -148897.7325 300.5281 -114.3852 -85.3935 556820.9047 8.7235 8.6457 PRESSURE: 109960 80.6361 -40.5729 -25.5716 -20.2674 -47.1731 -16.9471 35.226 76.0765 -373.467 GPRESSURE: 109960 208.13 -25.1321 -68.0976 -90.7761 -78.4663 -5.13914 105.76 43.7138 -369.217 PRESSAVG: 109960 -14.65 -94.5789 -94.794 -66.5815 34.5711 -126.309 5.01152 -0.471871 -66.4565 GPRESSAVG: 109960 -9.42892 -88.481 -95.2376 -68.8966 37.5286 -123.497 6.39591 -4.55452 -73.6351 TIMING: 109960 CPU: 332.709, 0.00285655/step Wall: 332.709, 0.00285655/step, 0.309491 hours remaining, 206.210938 MB of memory in use. ENERGY: 109960 777.1857 2070.6831 1986.8368 102.1130 -206025.1737 17797.4544 119.0919 0.0000 34162.2173 -149009.5916 298.3471 -183171.8089 -148910.3661 298.7813 -113.3346 -79.8510 556439.6504 -15.5118 -15.1785 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110000 -31.1216 -37.8417 -136.25 2.91769 -246.398 -49.2819 -176.822 -45.9325 84.1161 GPRESSURE: 110000 23.7469 -58.09 -83.8457 71.6634 -195.85 -104.823 -123.126 -21.5822 77.7055 PRESSAVG: 110000 145.778 25.9312 -27.3675 58.3921 -61.8261 -55.3126 -21.3222 -8.6216 -91.4127 GPRESSAVG: 110000 145.142 29.5979 -20.3078 54.7193 -62.7855 -51.5492 -21.7209 -10.278 -89.1673 TIMING: 110000 CPU: 332.966, 0.00641742/step Wall: 332.966, 0.00641742/step, 0.695221 hours remaining, 206.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110000 717.1668 2029.3383 1970.7304 125.4389 -205710.0318 17634.9591 112.1171 0.0000 34075.7541 -149044.5272 297.5920 -183120.2812 -148940.0625 297.3877 -64.4680 -31.4659 556312.1657 -2.4868 -2.2702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 PRESSURE: 110040 -0.55458 -46.6639 -110.356 -23.3387 -26.9789 -114.199 -238.938 -273.049 -155.063 GPRESSURE: 110040 55.2859 -74.476 -82.5322 -10.4533 -13.8709 -115.167 -271.094 -228.062 -114.471 PRESSAVG: 110040 23.8633 -74.2192 8.98997 -35.3868 -49.0857 65.8315 -75.3801 -7.2479 6.00689 GPRESSAVG: 110040 20.9967 -83.5172 3.30898 -25.7343 -50.5226 61.8457 -78.8315 1.63603 10.5707 TIMING: 110040 CPU: 333.105, 0.00347835/step Wall: 333.105, 0.00347835/step, 0.376783 hours remaining, 206.210938 MB of memory in use. ENERGY: 110040 743.6517 2010.4110 1963.2340 115.3358 -206063.4231 17854.6103 111.0048 0.0000 34222.9710 -149042.2046 298.8777 -183265.1755 -148943.9177 297.7710 -60.8654 -24.3518 555959.4634 -6.4052 -6.3184 PRESSURE: 110080 9.40913 112.124 197.748 135.714 11.4439 278.216 88.857 -4.70434 59.9128 GPRESSURE: 110080 23.3095 123.064 155.096 92.8046 69.0082 319.609 89.2161 -42.9456 88.0269 PRESSAVG: 110080 89.7803 61.4267 99.6217 78.9129 -46.8238 175.994 -25.5293 -53.1336 5.90105 GPRESSAVG: 110080 95.0142 60.5718 102.653 75.9201 -48.7019 183.225 -28.0948 -58.9384 2.96552 TIMING: 110080 CPU: 333.222, 0.00293972/step Wall: 333.222, 0.00293972/step, 0.318405 hours remaining, 206.210938 MB of memory in use. ENERGY: 110080 695.3781 2051.6808 1995.3086 113.0497 -206352.3575 18009.3790 118.8180 0.0000 34186.5492 -149182.1942 298.5596 -183368.7434 -149088.1384 298.4561 26.9219 60.1149 556598.1670 16.2858 16.4259 PRESSURE: 110120 -35.6976 -223.254 189.655 -118.394 -284.983 102.423 91.0532 -118.299 -176.743 GPRESSURE: 110120 -48.3556 -261.586 282.815 -93.4248 -243.349 53.2026 36.0939 -87.8542 -110.436 PRESSAVG: 110120 7.16708 -35.9212 150.544 27.4041 -124.621 156.941 51.2277 -114.068 132.659 GPRESSAVG: 110120 3.71423 -30.3081 146.74 27.6539 -118.515 157.652 57.9838 -110.368 129.784 TIMING: 110120 CPU: 333.34, 0.00294294/step Wall: 333.34, 0.00294294/step, 0.31872 hours remaining, 206.210938 MB of memory in use. ENERGY: 110120 704.8317 2071.3029 1986.4524 116.5835 -205874.3679 17716.8850 121.5403 0.0000 33944.9789 -149211.7932 296.4499 -183156.7721 -149119.8335 297.4205 -165.8080 -134.0466 557182.9855 5.0686 4.9943 PRESSURE: 110160 90.6584 -144.959 102.415 -94.5041 -55.7749 -12.5194 42.8774 -41.8734 201.39 GPRESSURE: 110160 148.958 -224.914 18.358 -131.111 -22.477 15.346 71.5159 -2.35847 215.259 PRESSAVG: 110160 32.4783 -184.45 201.165 -110.543 -84.3212 99.561 98.9299 -11.9272 66.4835 GPRESSAVG: 110160 24.9627 -186.511 203.532 -116.54 -84.0397 83.1609 85.2252 -7.07642 73.1608 TIMING: 110160 CPU: 333.455, 0.00288126/step Wall: 333.455, 0.00288126/step, 0.312008 hours remaining, 206.210938 MB of memory in use. ENERGY: 110160 753.7840 2029.3860 1972.2781 119.4525 -206266.9896 18123.2415 117.3685 0.0000 33972.6076 -149178.8715 296.6912 -183151.4791 -149088.3930 297.5391 78.7580 113.9132 557503.6912 4.8802 4.6946 PRESSURE: 110200 126.538 -82.2808 -85.2254 -29.6019 129.373 -4.4093 -66.9659 122.944 -28.6077 GPRESSURE: 110200 139.484 -58.9225 -38.4529 -73.8609 170.268 -48.4813 -150.013 152.909 33.5781 PRESSAVG: 110200 -2.30414 -4.33288 19.9408 54.1777 -76.9477 -30.0846 6.31888 24.4962 213.299 GPRESSAVG: 110200 6.10883 -2.81452 16.2025 58.0236 -84.6097 -24.7877 9.6774 16.1833 212.484 TIMING: 110200 CPU: 333.572, 0.00292444/step Wall: 333.572, 0.00292444/step, 0.316652 hours remaining, 206.210938 MB of memory in use. ENERGY: 110200 729.0981 2020.4171 1983.2373 119.4750 -206233.9775 18023.1643 111.0289 0.0000 34128.4224 -149119.1343 298.0520 -183247.5567 -149016.0856 298.7186 75.7678 114.4435 556359.6567 44.6824 44.6609 PRESSURE: 110240 -43.6148 -138.161 77.3219 -77.3412 14.8579 -45.9838 127.151 141.838 -196.018 GPRESSURE: 110240 -67.9331 -152.172 41.2045 -23.3174 82.5502 -93.0818 110.145 121.137 -139.77 PRESSAVG: 110240 4.68622 -168.183 -66.2133 -117.94 5.27439 -128.402 -28.0711 43.2819 -134.915 GPRESSAVG: 110240 3.10869 -170.248 -58.4257 -112.56 6.25018 -123.326 -18.4322 47.5462 -136.791 TIMING: 110240 CPU: 333.689, 0.00292052/step Wall: 333.689, 0.00292052/step, 0.316194 hours remaining, 206.210938 MB of memory in use. ENERGY: 110240 699.4595 2041.7022 1987.5109 108.6904 -205883.3607 17739.4660 107.3124 0.0000 34021.3959 -149177.8233 297.1173 -183199.2192 -149085.5449 297.7113 -74.9250 -41.7176 558078.9308 -41.6516 -42.4773 PRESSURE: 110280 -226.834 195.775 -5.27975 260.112 15.3693 -322.656 -7.56443 -184.649 -52.8151 GPRESSURE: 110280 -164.878 139.951 -54.4304 153.709 45.6998 -359.158 41.5994 -118.994 -45.7684 PRESSAVG: 110280 -58.4848 65.4319 -10.662 133.071 94.2155 -193.001 16.2824 -26.4045 -36.0184 GPRESSAVG: 110280 -66.6713 65.1967 -20.4555 126.935 102.11 -192.793 22.3436 -22.6184 -34.9184 TIMING: 110280 CPU: 333.807, 0.00293439/step Wall: 333.807, 0.00293439/step, 0.317663 hours remaining, 206.210938 MB of memory in use. ENERGY: 110280 709.1499 2065.4628 1982.2484 109.8010 -205941.3073 17710.9629 103.0221 0.0000 34145.1591 -149115.5011 298.1982 -183260.6602 -149020.4646 297.7114 -88.0934 -54.9822 557398.1097 -0.0959 0.1735 PRESSURE: 110320 -365.511 126.717 112.481 117.875 -108.725 140.091 123.894 185.7 -389.463 GPRESSURE: 110320 -338.39 87.6409 164.704 92.6163 -99.2363 137.142 38.4158 203.327 -333.808 PRESSAVG: 110320 -43.8838 -26.1626 45.304 15.0732 70.2729 -41.149 45.3933 46.8896 -134.58 GPRESSAVG: 110320 -33.7254 -18.0874 54.9594 16.9364 65.0043 -43.5047 36.9814 35.5009 -139.782 TIMING: 110320 CPU: 333.923, 0.00291335/step Wall: 333.923, 0.00291335/step, 0.315354 hours remaining, 206.210938 MB of memory in use. ENERGY: 110320 731.3077 2019.2864 1978.3410 104.2045 -205744.9066 17515.2952 116.3908 0.0000 34220.0243 -149060.0568 298.8520 -183280.0811 -148955.2206 298.3447 -287.8997 -257.1448 557483.3575 -36.0637 -36.1678 PRESSURE: 110360 269.666 -116.555 -34.296 -163.684 -68.5598 -85.1199 -34.5502 -153.591 187.587 GPRESSURE: 110360 258.871 -93.0593 45.9352 -254.625 73.5179 -86.401 -134.98 -176.939 145.358 PRESSAVG: 110360 80.5971 39.0658 -0.783699 -0.186821 -52.0963 -28.4817 16.392 -50.8505 -166.938 GPRESSAVG: 110360 77.5279 39.0747 -6.00531 -5.79876 -50.3591 -35.3482 7.42558 -45.0091 -164.85 TIMING: 110360 CPU: 334.039, 0.00290286/step Wall: 334.039, 0.00290286/step, 0.314186 hours remaining, 206.273438 MB of memory in use. ENERGY: 110360 739.6893 2062.3334 1974.4677 116.0704 -206449.1941 18075.9456 127.5777 0.0000 34339.4109 -149013.6990 299.8946 -183353.1099 -148924.1672 299.2407 129.5645 159.2490 555267.7851 -46.1458 -45.8937 PRESSURE: 110400 65.2204 -57.6141 103.004 -60.8122 355.221 -25.6655 57.6425 -84.5868 -42.8235 GPRESSURE: 110400 99.3599 -66.8491 182.404 -90.9404 368.228 -53.9247 33.3493 -130.048 -1.33888 PRESSAVG: 110400 -26.0638 -69.689 34.0213 -99.567 172.712 36.0234 -5.03161 -28.1587 -188.179 GPRESSAVG: 110400 -28.2621 -69.1417 36.8758 -97.6421 169.293 48.8981 -2.29133 -37.5885 -182.914 TIMING: 110400 CPU: 334.155, 0.00290689/step Wall: 334.155, 0.00290689/step, 0.31459 hours remaining, 206.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110400 733.1897 2048.8711 1985.0721 119.7479 -206416.1695 18050.4915 114.8858 0.0000 34347.0291 -149016.8823 299.9611 -183363.9114 -148921.1588 299.8465 125.8727 155.4164 555654.7834 -13.8434 -13.9610 PRESSURE: 110440 79.5104 -21.1632 215.384 -34.0075 -76.1973 -43.5559 149.638 -41.2633 -9.44212 GPRESSURE: 110440 122.73 -9.89802 198.395 -101.567 -61.5804 -99.907 134.844 -5.14443 21.2926 PRESSAVG: 110440 65.2422 33.9612 124.422 27.8193 36.3432 -41.4216 66.155 -67.2007 -89.9038 GPRESSAVG: 110440 72.5985 31.7421 121.873 22.6974 32.7497 -46.8145 63.2774 -57.7095 -93.6897 TIMING: 110440 CPU: 334.272, 0.00291875/step Wall: 334.272, 0.00291874/step, 0.31584 hours remaining, 206.273438 MB of memory in use. ENERGY: 110440 725.7491 2046.4801 1976.6642 122.0969 -206207.5925 17861.0324 113.4319 0.0000 34293.4834 -149068.6545 299.4935 -183362.1379 -148972.1217 298.6020 -2.0430 27.4808 557005.3443 3.8938 3.8862 PRESSURE: 110480 -45.4287 -60.6674 -87.8165 -63.5688 -110.995 -148.99 -172.789 -33.4597 -230.935 GPRESSURE: 110480 -32.9193 -140.84 -44.3288 -4.95878 -87.1947 -95.1743 -175.792 -83.9358 -168.192 PRESSAVG: 110480 27.8396 -22.0415 91.1959 -19.5844 -81.1913 -115.575 20.1592 -48.6492 -105.878 GPRESSAVG: 110480 18.9161 -28.8119 90.5847 -2.13737 -72.3407 -110.011 30.2488 -59.441 -105.878 TIMING: 110480 CPU: 334.39, 0.00293666/step Wall: 334.39, 0.00293666/step, 0.317747 hours remaining, 206.273438 MB of memory in use. ENERGY: 110480 724.1409 2072.6490 1956.6023 105.7139 -206223.6811 17846.3154 105.3786 0.0000 34335.1125 -149077.7686 299.8571 -183412.8811 -148983.0749 299.9190 -129.1193 -96.1019 556957.7613 -53.0766 -53.1010 PRESSURE: 110520 -31.9411 56.2598 175.065 91.0396 6.31436 33.6179 79.2537 123.69 -277.59 GPRESSURE: 110520 -12.1914 -19.7592 108.809 123.891 -6.37306 40.1412 114.639 95.3083 -186.795 PRESSAVG: 110520 231.071 -94.9148 49.4933 -86.2732 -74.1757 -148.98 -39.0073 -41.317 -52.4193 GPRESSAVG: 110520 235.543 -84.2823 42.7584 -95.5715 -77.4777 -150.041 -41.6359 -32.2013 -53.3929 TIMING: 110520 CPU: 334.507, 0.00292339/step Wall: 334.507, 0.00292339/step, 0.316278 hours remaining, 206.273438 MB of memory in use. ENERGY: 110520 749.5476 2122.0062 1976.1550 119.6326 -206234.4085 17722.6963 117.2995 0.0000 34367.0697 -149060.0015 300.1362 -183427.0712 -148965.5940 299.5838 -101.0723 -68.4532 557001.7213 34.8255 34.8907 PRESSURE: 110560 81.1869 -46.0477 31.4856 33.4868 -256.781 -64.5597 -99.1847 -69.1293 -252.262 GPRESSURE: 110560 91.1627 29.2458 30.3139 14.2582 -192.391 -125.016 -59.6675 -19.8058 -230.967 PRESSAVG: 110560 136.443 23.1837 81.2657 82.0018 -149.635 -55.9042 -32.4329 -9.76881 -64.1121 GPRESSAVG: 110560 140.524 10.2618 85.8981 84.874 -148.302 -54.6106 -33.8641 -10.6533 -69.5765 TIMING: 110560 CPU: 334.624, 0.0029249/step Wall: 334.624, 0.0029249/step, 0.316409 hours remaining, 206.273438 MB of memory in use. ENERGY: 110560 757.3027 2011.7894 1967.5789 112.3451 -205939.5424 17654.0004 128.3763 0.0000 34247.3874 -149060.7621 299.0910 -183308.1496 -148961.8912 298.0947 -142.6189 -110.7316 557648.4443 -25.7680 -25.7848 PRESSURE: 110600 -10.3519 -36.646 40.7889 24.4044 70.7865 -48.6423 -86.3124 -55.4624 -81.8341 GPRESSURE: 110600 46.105 61.3695 64.1221 12.7449 80.3612 -49.5933 -109.185 -45.4193 -48.9781 PRESSAVG: 110600 28.0648 -21.86 32.1087 57.8005 78.2855 -12.0521 -94.6846 -30.0064 -125.957 GPRESSAVG: 110600 23.4549 -13.8188 30.4115 48.8596 74.3445 -4.71022 -87.5173 -39.7806 -116.287 TIMING: 110600 CPU: 334.74, 0.00291567/step Wall: 334.74, 0.00291567/step, 0.315378 hours remaining, 206.273438 MB of memory in use. ENERGY: 110600 721.4018 2049.8568 1969.4298 120.6959 -206195.8363 17965.4047 115.6639 0.0000 34198.9274 -149054.4560 298.6677 -183253.3834 -148949.5932 298.9455 -7.1332 25.8294 556436.4497 -6.5356 -6.1627 PRESSURE: 110640 34.4658 19.7099 157.664 43.3788 -38.3214 -46.2926 115.817 -10.5407 -201.855 GPRESSURE: 110640 49.0595 -72.1981 154.549 74.9509 -27.6879 -60.3175 21.3989 -52.1108 -131.082 PRESSAVG: 110640 67.0057 21.7385 108.721 59.3819 34.8153 80.6952 25.8801 91.3101 -21.6417 GPRESSAVG: 110640 66.9492 7.94478 119.681 77.8869 33.5534 59.2872 12.7447 108.687 -20.947 TIMING: 110640 CPU: 334.859, 0.00296125/step Wall: 334.859, 0.00296125/step, 0.320275 hours remaining, 206.273438 MB of memory in use. ENERGY: 110640 724.9490 2117.4621 1974.4766 111.6506 -206205.0359 17852.5499 117.1868 0.0000 34164.5539 -149142.2070 298.3675 -183306.7610 -149051.0564 298.4274 -68.5702 -36.5701 556757.4767 26.7264 26.5185 PRESSURE: 110680 -290.492 39.9481 13.4434 45.0737 -212.962 7.0356 45.494 43.922 -292.545 GPRESSURE: 110680 -244.029 22.1357 10.5396 26.3838 -214.403 31.2306 -29.7514 -58.731 -242.44 PRESSAVG: 110680 45.5855 -19.0224 28.9155 -14.9907 -43.7063 -25.9943 22.2025 12.2877 -11.935 GPRESSAVG: 110680 43.3077 -10.6924 17.361 -26.0659 -43.0591 -16.4354 25.8384 9.82673 -10.3747 TIMING: 110680 CPU: 334.976, 0.00293582/step Wall: 334.976, 0.00293582/step, 0.317492 hours remaining, 206.273438 MB of memory in use. ENERGY: 110680 741.1177 2040.1129 1981.9159 114.2496 -206020.3224 17540.1733 107.9796 0.0000 34296.5353 -149198.2381 299.5202 -183494.7734 -149106.3301 299.3777 -265.3329 -233.6239 557431.4454 -3.3519 -3.3754 PRESSURE: 110720 -1.34137 150.586 -10.9282 129.452 -250.319 -14.7705 99.6906 -6.82495 -270.548 GPRESSURE: 110720 3.00026 152.323 -83.222 168.536 -191.412 -58.098 73.6013 -3.52319 -229.618 PRESSAVG: 110720 -19.9216 97.1061 17.9647 97.5066 -17.6518 -69.4613 79.9191 -44.5683 -34.7127 GPRESSAVG: 110720 -15.9428 112.922 17.3343 97.2831 -18.9297 -75.8416 88.5385 -47.1255 -37.7289 TIMING: 110720 CPU: 335.094, 0.00294387/step Wall: 335.094, 0.00294387/step, 0.31833 hours remaining, 206.273438 MB of memory in use. ENERGY: 110720 744.6720 2049.2343 1982.4641 109.5682 -206202.1814 17680.1395 114.0061 0.0000 34334.5379 -149187.5593 299.8521 -183522.0972 -149092.8683 298.6113 -174.0693 -139.3435 556615.9808 -24.0954 -24.2005 PRESSURE: 110760 -109.821 -9.54487 -170.287 -34.0701 79.3324 60.9904 70.5153 23.0479 -128.454 GPRESSURE: 110760 -74.2829 28.968 -202.378 -72.2101 86.4844 141.224 -26.6505 -67.8499 -82.1264 PRESSAVG: 110760 -69.9531 11.1681 -148.178 -19.7546 62.3535 27.4132 44.4392 21.4353 -36.7344 GPRESSAVG: 110760 -72.7431 6.3986 -150.931 -28.8482 67.2628 35.6568 44.6304 24.4442 -38.3105 TIMING: 110760 CPU: 335.211, 0.0029271/step Wall: 335.211, 0.0029271/step, 0.316485 hours remaining, 206.273438 MB of memory in use. ENERGY: 110760 746.7451 2019.6643 1983.0184 110.0817 -206246.0057 17895.7368 120.1778 0.0000 34193.7276 -149176.8540 298.6223 -183370.5816 -149073.9693 298.7600 -52.9810 -23.3083 556876.9115 -14.7780 -14.5969 PRESSURE: 110800 -229.991 -42.2718 -109.362 -85.915 -67.4872 199.581 39.1414 164.351 -29.0305 GPRESSURE: 110800 -179.064 17.0938 -151.954 -30.5419 -46.3003 258.232 94.3422 100.476 -6.22936 PRESSAVG: 110800 72.2182 81.9243 -77.993 39.2513 -91.2145 57.1011 120.944 7.83759 47.6307 GPRESSAVG: 110800 72.4429 78.1155 -76.6277 42.7808 -88.1559 50.5088 123.881 -2.03918 44.335 TIMING: 110800 CPU: 335.328, 0.00292654/step Wall: 335.328, 0.00292654/step, 0.316391 hours remaining, 206.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110800 748.3074 2020.8119 2002.6165 121.8222 -206191.1869 17809.0315 120.4261 0.0000 34273.6176 -149094.5537 299.3200 -183368.1713 -149002.1939 299.8459 -108.8362 -77.1979 557520.1233 9.5448 9.5407 PRESSURE: 110840 -11.8786 -134.866 132.706 -168.106 8.22247 -77.2418 212.058 -61.1793 -129.985 GPRESSURE: 110840 35.1025 -145.248 142.581 -107.092 67.1529 7.62585 147.761 -96.428 -140.744 PRESSAVG: 110840 1.92483 -52.54 -70.0279 -85.2584 7.30185 -5.76101 46.1432 -26.142 99.8165 GPRESSAVG: 110840 5.30147 -61.9111 -58.3666 -84.2527 6.29405 -5.0841 35.2108 -14.9784 96.353 TIMING: 110840 CPU: 335.444, 0.0028873/step Wall: 335.444, 0.0028873/step, 0.312117 hours remaining, 206.273438 MB of memory in use. ENERGY: 110840 733.8593 2093.8477 1975.3953 114.8103 -206208.4045 17918.5869 116.6404 0.0000 34178.8316 -149076.4332 298.4922 -183255.2648 -148982.5493 299.8540 -44.5470 -12.8297 558440.9327 36.3477 35.9829 PRESSURE: 110880 -219.083 100.503 21.2042 54.983 -106.146 23.4747 19.4063 71.7446 -193.165 GPRESSURE: 110880 -130.328 108.695 45.9139 61.6165 -82.785 -25.2293 32.9186 96.5596 -213.211 PRESSAVG: 110880 -5.83425 5.30413 -8.6352 -23.8179 87.7093 -39.0527 30.9745 -8.01225 -92.385 GPRESSAVG: 110880 -5.95592 8.31101 -0.939221 -12.2355 84.2913 -29.3183 34.6413 -6.51644 -88.0748 TIMING: 110880 CPU: 335.56, 0.00291835/step Wall: 335.56, 0.00291835/step, 0.315442 hours remaining, 206.273438 MB of memory in use. ENERGY: 110880 717.4509 2045.7879 1964.5065 116.4234 -205983.7940 17642.7631 110.3282 0.0000 34200.8150 -149185.7191 298.6842 -183386.5341 -149100.9089 299.0017 -172.7978 -142.1078 558842.3501 -3.5033 -3.2465 PRESSURE: 110920 89.4936 89.1672 -73.8992 44.3677 -230.643 -95.0219 -162.45 32.229 -70.5312 GPRESSURE: 110920 111.502 119.235 -26.4794 33.2896 -168.136 -36.3626 -169.594 102.764 -53.3093 PRESSAVG: 110920 60.5728 93.0156 35.5062 37.6468 -6.15453 -101.783 -14.2639 1.86984 -70.6373 GPRESSAVG: 110920 56.8847 104.552 21.819 25.2258 -4.13552 -116.533 -12.4283 3.35444 -68.6927 TIMING: 110920 CPU: 335.679, 0.00295803/step Wall: 335.679, 0.00295803/step, 0.319697 hours remaining, 206.273438 MB of memory in use. ENERGY: 110920 735.9972 2070.8868 1981.6425 123.6198 -206086.9971 17773.2276 127.7633 0.0000 34115.0451 -149158.8148 297.9352 -183273.8600 -149056.1063 298.7295 -70.5603 -36.6476 558208.7474 -5.4064 -5.3145 PRESSURE: 110960 114.817 159.843 197.057 114.324 -72.3137 65.3421 22.8673 135.938 -87.6266 GPRESSURE: 110960 145.876 105.324 173.287 131.231 -3.40805 -12.0525 59.4629 181.614 -89.5821 PRESSAVG: 110960 129.427 156.652 152.127 101.777 -101.5 41.3437 12.7736 149.654 72.1911 GPRESSAVG: 110960 132.018 152.054 155.39 108.072 -105.113 47.7572 17.968 147.687 72.0234 TIMING: 110960 CPU: 335.797, 0.00294915/step Wall: 335.797, 0.00294915/step, 0.318704 hours remaining, 206.273438 MB of memory in use. ENERGY: 110960 736.7659 2043.7273 1948.7667 129.8817 -206333.7595 17883.5480 130.9250 0.0000 34324.8033 -149135.3416 299.7670 -183460.1449 -149045.3534 299.4038 -15.0412 17.6286 556988.4392 33.3730 32.9762 PRESSURE: 111000 -182.007 -93.4019 111.575 -62.4479 -105.236 -9.06488 -119.056 34.5891 -132.078 GPRESSURE: 111000 -123.398 -74.5592 56.9124 -118.708 -122.765 -20.5461 -19.1449 3.57465 -75.3862 PRESSAVG: 111000 23.9158 -49.5923 178.426 -49.4552 26.8393 47.1305 -36.6874 96.823 -21.2332 GPRESSAVG: 111000 26.8823 -51.9239 170.508 -53.0793 21.6554 42.9168 -34.1689 104.716 -17.0826 TIMING: 111000 CPU: 335.916, 0.00297576/step Wall: 335.916, 0.00297576/step, 0.321548 hours remaining, 206.273438 MB of memory in use. ENERGY: 111000 713.4753 2095.4723 1972.6003 109.3636 -206075.4853 17681.7274 113.2844 0.0000 34217.9153 -149171.6466 298.8336 -183389.5619 -149077.3275 299.3124 -139.7737 -107.1831 557705.4253 9.8406 10.4850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 111040 -139.922 -138.855 115.969 -56.9101 154.106 4.3516 -35.2726 8.35646 -227.036 GPRESSURE: 111040 -78.9522 -172.091 89.2246 -26.8969 179.825 67.4265 8.26511 -72.3798 -205.712 PRESSAVG: 111040 78.3687 -109.206 128.659 -37.3946 -41.3686 12.4035 -52.7248 35.4797 -0.979899 GPRESSAVG: 111040 71.9516 -106.438 130.975 -40.5652 -32.7225 27.5746 -60.5221 15.6627 -3.26738 TIMING: 111040 CPU: 336.161, 0.00613435/step Wall: 336.161, 0.00613435/step, 0.662782 hours remaining, 206.273438 MB of memory in use. ENERGY: 111040 720.3569 2073.8299 1984.6450 115.7189 -206014.8130 17761.4854 121.9267 0.0000 34027.1784 -149209.6717 297.1678 -183236.8501 -149115.0628 298.0854 -70.9504 -34.9461 557417.0169 12.0067 11.9872 PRESSURE: 111080 146.924 17.6294 140.664 42.6256 -15.7448 20.1914 16.193 6.38388 -21.7856 GPRESSURE: 111080 134.667 21.5141 62.8624 87.3278 32.4225 43.8128 69.9894 14.4414 33.8311 PRESSAVG: 111080 -55.8851 -8.74415 162.223 38.8895 193.776 27.9777 19.2618 26.8395 -193.986 GPRESSAVG: 111080 -55.0226 -6.709 168.043 29.253 189.417 21.6261 17.9921 29.5682 -191.853 TIMING: 111080 CPU: 336.279, 0.00295804/step Wall: 336.279, 0.00295804/step, 0.319567 hours remaining, 206.273438 MB of memory in use. ENERGY: 111080 706.0210 2041.5285 1950.3705 127.4553 -206320.4375 17892.3602 128.8022 0.0000 34356.8243 -149117.0754 300.0467 -183473.8997 -149022.1337 298.4372 36.4644 66.9735 558102.7414 -18.6983 -19.1529 PRESSURE: 111120 -214.23 -10.1886 264.007 -12.0807 135.279 86.8129 224.097 152.24 37.0211 GPRESSURE: 111120 -234.623 -101.078 257.355 36.1287 260.63 35.6463 182.99 184.857 30.6141 PRESSAVG: 111120 -65.4567 41.5077 195.015 50.5267 81.5625 -81.1165 114.419 -39.1526 -13.8079 GPRESSAVG: 111120 -64.3513 43.1234 189.453 64.5292 82.6485 -82.2037 116.497 -40.2466 -15.9517 TIMING: 111120 CPU: 336.399, 0.00298285/step Wall: 336.399, 0.00298285/step, 0.322214 hours remaining, 206.273438 MB of memory in use. ENERGY: 111120 736.7089 2076.6493 1981.5504 105.0086 -206140.0291 17954.7601 125.3374 0.0000 34082.3317 -149077.6828 297.6495 -183160.0145 -148985.8364 298.5866 -13.9766 18.8737 557750.7787 0.7659 0.7818 PRESSURE: 111160 20.138 -84.8906 -104.621 -81.2803 -329.709 -207.173 -15.1212 -179.63 23.0118 GPRESSURE: 111160 66.1407 -69.2533 -34.4742 -126.641 -294.142 -220.693 -72.3771 -182.349 28.1093 PRESSAVG: 111160 2.32093 4.86216 8.34916 2.53721 19.3808 -92.4839 36.1927 -49.1729 -5.13379 GPRESSAVG: 111160 3.56671 -7.2012 14.8028 12.1445 13.8842 -96.4598 31.8321 -37.8462 -0.0414887 TIMING: 111160 CPU: 336.518, 0.00298495/step Wall: 336.518, 0.00298495/step, 0.322407 hours remaining, 206.273438 MB of memory in use. ENERGY: 111160 755.9013 2063.4286 1966.7858 117.2577 -206199.2398 17829.3133 110.6220 0.0000 34208.3355 -149147.5956 298.7499 -183355.9311 -149049.9442 298.5007 -95.5198 -66.6306 558325.8760 5.5226 5.8032 PRESSURE: 111200 -65.823 207.326 -123.857 195.444 -463.281 -101.144 38.1127 -90.2252 20.4995 GPRESSURE: 111200 -61.7241 144.79 -30.7051 156.618 -380.564 -118.491 -0.702769 -90.6181 35.3293 PRESSAVG: 111200 76.2491 13.0488 -181.973 15.3775 -129.806 -100.952 -50.3927 -84.5991 -12.7895 GPRESSAVG: 111200 74.3621 19.4161 -184.096 6.01706 -125.701 -101.322 -49.1846 -89.4154 -14.9661 TIMING: 111200 CPU: 336.636, 0.00293851/step Wall: 336.636, 0.00293851/step, 0.317359 hours remaining, 206.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111200 700.4671 2066.8960 1979.2656 128.0487 -205941.9937 17663.8000 112.5105 0.0000 34191.2111 -149099.7948 298.6004 -183291.0059 -148999.1406 298.7676 -169.5350 -135.6530 558271.0715 -22.1154 -22.1017 PRESSURE: 111240 -18.3589 105.856 -31.8893 95.1062 -86.424 -91.2246 104.866 -152.338 -123.379 GPRESSURE: 111240 -12.6748 178.155 -64.8683 127.17 -87.1404 -91.2916 114.7 -130.696 -44.2492 PRESSAVG: 111240 51.4644 119.884 -166.343 105.815 -74.0282 -29.5243 -14.3049 -75.3343 89.6252 GPRESSAVG: 111240 49.9648 117.864 -169.737 119.602 -68.808 -20.8802 -14.4742 -78.848 86.2128 TIMING: 111240 CPU: 336.752, 0.0029104/step Wall: 336.752, 0.0029104/step, 0.314291 hours remaining, 206.273438 MB of memory in use. ENERGY: 111240 703.1369 2024.4114 1968.2587 111.0855 -205920.0047 17681.2219 114.0959 0.0000 34240.7433 -149077.0510 299.0329 -183317.7943 -148983.8251 298.4633 -76.0541 -48.0215 558062.3984 22.3538 22.4565 PRESSURE: 111280 -115.255 -141.249 -4.05372 -168.973 -233.119 6.68727 121.492 -83.3233 133.024 GPRESSURE: 111280 -122.461 -108.901 1.02406 -205.059 -161.601 39.6337 95.274 -63.9416 157.489 PRESSAVG: 111280 -2.55672 24.2111 -96.925 12.1711 -50.3986 65.7111 43.1921 -20.0045 91.1346 GPRESSAVG: 111280 -6.66513 21.9122 -91.6379 -5.27823 -50.1786 49.9813 45.1709 -6.89417 96.1484 TIMING: 111280 CPU: 336.869, 0.00291701/step Wall: 336.869, 0.00291701/step, 0.314972 hours remaining, 206.273438 MB of memory in use. ENERGY: 111280 705.4475 2107.4453 1974.6899 119.9284 -206026.3704 17779.0564 120.8498 0.0000 34219.7616 -148999.1914 298.8497 -183218.9530 -148905.6507 298.9398 -71.7835 -42.1909 557576.4920 12.7264 13.1016 PRESSURE: 111320 187.056 154.07 188.254 131.365 40.1689 105.093 247.4 73.025 -11.6988 GPRESSURE: 111320 229.851 134.637 62.8708 91.906 52.2686 62.8578 270.338 107.932 28.2384 PRESSAVG: 111320 170.373 3.93499 58.1902 -24.4956 -181.6 68.0559 152.653 26.6317 74.8517 GPRESSAVG: 111320 180.321 2.9234 58.3425 -17.5555 -187.309 72.2806 149.05 16.2162 70.2346 TIMING: 111320 CPU: 336.986, 0.00292693/step Wall: 336.986, 0.00292692/step, 0.31601 hours remaining, 206.273438 MB of memory in use. ENERGY: 111320 689.1960 2079.7984 1941.0170 106.8416 -206212.6341 18047.9917 118.2600 0.0000 34168.5400 -149060.9894 298.4024 -183229.5294 -148970.9378 298.7814 71.8421 103.4528 557376.8675 21.2083 21.0821 PRESSURE: 111360 -37.7568 -31.9545 211.774 -65.3983 80.8552 -29.0849 106.686 -98.8729 -276.805 GPRESSURE: 111360 22.7945 -98.0147 215.898 -56.9866 119.962 -8.57116 77.0556 -95.3993 -286.297 PRESSAVG: 111360 71.8414 24.3923 54.1621 3.98064 125.5 -29.6257 22.0846 -104.408 -136.895 GPRESSAVG: 111360 69.3286 25.9683 52.0336 -4.26213 128.82 -30.0871 27.8748 -98.8444 -138.196 TIMING: 111360 CPU: 337.103, 0.00292906/step Wall: 337.103, 0.00292907/step, 0.316209 hours remaining, 206.273438 MB of memory in use. ENERGY: 111360 743.7349 2025.9143 1970.2010 118.1679 -206055.1199 17823.8297 114.9821 0.0000 34211.1411 -149047.1487 298.7744 -183258.2899 -148952.2247 298.9506 -77.9023 -47.8469 557603.6245 20.1488 19.9839 PRESSURE: 111400 -77.7748 -2.27174 164.204 -39.3108 -239.578 -89.4474 -9.80021 -80.8517 -111.509 GPRESSURE: 111400 27.4569 -50.8772 186.892 -58.3559 -260.275 0.790364 -82.6985 -45.8481 -83.3529 PRESSAVG: 111400 65.7698 -17.1655 167.389 -56.3301 -178.721 24.5727 17.933 -0.649843 0.648013 GPRESSAVG: 111400 68.2682 -20.4875 170.767 -49.7189 -182.46 32.8238 19.2905 4.39839 1.74276 TIMING: 111400 CPU: 337.22, 0.00293576/step Wall: 337.22, 0.00293576/step, 0.316899 hours remaining, 206.273438 MB of memory in use. ENERGY: 111400 727.8978 2058.8379 1980.1478 117.4972 -205925.8254 17705.0972 111.3969 0.0000 34080.4992 -149144.4514 297.6335 -183224.9506 -149048.3255 297.7920 -142.9539 -105.3904 558320.1839 -37.4343 -37.4831 PRESSURE: 111440 26.1946 153.558 162.155 154.303 2.1073 211.265 -49.7972 262.433 16.2667 GPRESSURE: 111440 52.9821 144.71 117.048 87.5795 17.9946 162.839 -10.999 315.929 65.3184 PRESSAVG: 111440 26.2569 -54.6705 178.277 -69.8668 -7.70921 63.1379 -20.6615 102.001 -43.6577 GPRESSAVG: 111440 29.487 -50.3212 179.039 -73.7557 -6.36978 59.7054 -29.3842 97.2093 -48.3239 TIMING: 111440 CPU: 337.338, 0.00293245/step Wall: 337.338, 0.00293245/step, 0.316509 hours remaining, 206.273438 MB of memory in use. ENERGY: 111440 690.6169 2050.5729 1990.6378 117.1741 -206098.8632 17733.2138 109.4516 0.0000 34314.3408 -149092.8553 299.6757 -183407.1960 -148992.2861 298.7647 14.8562 45.4317 557775.7199 -8.3700 -8.4022 PRESSURE: 111480 -151.962 102.902 133.702 107.153 160.886 -117.313 2.73493 -34.2248 -297.965 GPRESSURE: 111480 -87.6483 51.2448 141.844 198.07 175.745 -86.6956 61.4509 -59.3897 -282.672 PRESSAVG: 111480 40.7483 88.2895 231.967 89.9537 163.332 -34.9323 55.1161 51.2339 -107.741 GPRESSAVG: 111480 38.8307 93.0261 235.621 95.6386 165.446 -30.9726 67.2402 48.0483 -107.851 TIMING: 111480 CPU: 337.454, 0.00291706/step Wall: 337.454, 0.00291706/step, 0.314816 hours remaining, 206.273438 MB of memory in use. ENERGY: 111480 699.2991 1999.8407 1998.7114 114.0232 -205743.1625 17698.4352 113.7259 0.0000 34105.1844 -149013.9426 297.8491 -183119.1271 -148919.8048 298.8561 -96.3472 -64.8586 558581.5684 32.1132 32.1419 PRESSURE: 111520 -178.926 300.383 -102.863 260.143 63.8781 -146.979 -89.7797 -108.017 120.983 GPRESSURE: 111520 -147.41 266.041 -68.5536 238.478 116.621 -143.795 -68.4143 -113.666 145.531 PRESSAVG: 111520 -113.929 89.1146 7.43942 69.4417 7.82004 -59.9173 -48.4483 -15.5237 -126.881 GPRESSAVG: 111520 -112.89 91.914 6.77266 74.1412 1.00501 -62.1147 -58.7203 -19.8634 -120.656 TIMING: 111520 CPU: 337.571, 0.00291505/step Wall: 337.571, 0.00291505/step, 0.314567 hours remaining, 206.273438 MB of memory in use. ENERGY: 111520 778.5757 2010.7507 1975.1933 110.8408 -205682.0787 17698.6880 111.2996 0.0000 34005.2287 -148991.5018 296.9761 -182996.7305 -148890.6318 297.5155 1.9784 38.2476 557212.9602 -77.6632 -77.5135 PRESSURE: 111560 -168.677 40.1392 -95.6673 36.5128 -31.0418 42.4735 -32.7943 26.9163 191.082 GPRESSURE: 111560 -116.361 19.2294 -100.268 33.6699 28.6441 7.20135 -26.6797 5.17345 188.427 PRESSAVG: 111560 -181.236 100.754 -27.5161 64.743 111.443 -49.754 13.9672 -33.5407 155.431 GPRESSAVG: 111560 -183.411 93.5007 -31.5424 52.7789 122.425 -44.1185 16.5503 -25.3778 146.643 TIMING: 111560 CPU: 337.688, 0.0029219/step Wall: 337.688, 0.0029219/step, 0.315273 hours remaining, 206.273438 MB of memory in use. ENERGY: 111560 748.2603 1980.1837 1985.4501 100.5466 -206029.3692 17822.5927 109.2558 0.0000 34236.8342 -149046.2460 298.9988 -183283.0802 -148956.2796 297.9263 -2.8790 33.5701 556863.2184 28.5460 28.5524 PRESSURE: 111600 -6.18205 -64.4645 197.337 15.0791 6.00367 74.3999 243.559 42.0953 174.778 GPRESSURE: 111600 -7.71941 -23.6632 157.419 63.4295 45.708 40.0567 181.759 75.6702 245.036 PRESSAVG: 111600 -211.396 66.8122 -13.2668 117.44 44.0507 15.1088 45.0451 -28.0603 120.542 GPRESSAVG: 111600 -214.595 59.6809 -9.95491 120.496 42.5879 2.07279 51.6217 -23.0452 125.838 TIMING: 111600 CPU: 337.804, 0.00290022/step Wall: 337.804, 0.00290022/step, 0.312902 hours remaining, 206.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 111600 712.3876 2046.4663 1972.8678 111.6213 -205910.0308 17747.5626 113.6418 0.0000 34129.3743 -149076.1091 298.0603 -183205.4835 -148979.4461 297.6543 58.1998 94.3414 556454.2253 -15.6011 -15.3899 PRESSURE: 111640 313.07 -112.473 -23.0081 -56.6759 35.4809 -0.124619 -8.66733 24.9305 93.5715 GPRESSURE: 111640 323.336 -149.303 -48.1408 -14.6136 130.405 -54.1548 16.4415 61.986 100.337 PRESSAVG: 111640 -5.19262 -51.4438 -2.00291 18.3859 30.3288 43.8712 21.0962 41.8948 23.6201 GPRESSAVG: 111640 -4.07922 -46.6995 -0.579003 15.9744 25.4632 40.6521 14.273 31.5404 25.8837 TIMING: 111640 CPU: 337.92, 0.00290317/step Wall: 337.92, 0.00290317/step, 0.313188 hours remaining, 206.273438 MB of memory in use. ENERGY: 111640 710.7021 2087.5109 2002.4713 97.7412 -206244.1697 17989.0881 118.7803 0.0000 34137.0503 -149100.8256 298.1274 -183237.8759 -149001.0439 299.3498 147.3740 184.6925 555580.6402 16.2521 15.7559 PRESSURE: 111680 -270.04 -118.176 -34.4338 -83.5142 -44.2383 108.242 -10.9376 124.506 266.699 GPRESSURE: 111680 -206.541 -117.673 -75.7602 -46.4096 -18.3392 123.125 -62.3846 54.9488 283.687 PRESSAVG: 111680 -56.9798 -154.637 79.4445 -113.569 -76.6483 -94.3119 89.9446 -66.4506 42.6119 GPRESSAVG: 111680 -57.2325 -152.573 82.3288 -115.36 -76.4295 -82.4333 85.2137 -64.2978 41.9627 TIMING: 111680 CPU: 338.038, 0.00294141/step Wall: 338.038, 0.00294141/step, 0.31728 hours remaining, 206.273438 MB of memory in use. ENERGY: 111680 704.1409 1994.6484 1987.8767 117.0667 -205898.4221 17748.3331 125.0405 0.0000 34148.1569 -149073.1589 298.2243 -183221.3158 -148981.7187 297.7368 -15.8597 19.6024 556449.1773 -30.3387 -30.5665 PRESSURE: 111720 -202.12 -77.6311 -4.22978 -45.4903 46.2715 22.1292 35.9801 -48.4614 325.533 GPRESSURE: 111720 -232.124 -107.473 37.0117 -11.8415 119.045 -34.1333 -12.9198 -114.49 390.154 PRESSAVG: 111720 -220.404 -129.759 75.2124 -99.7053 11.5598 -30.1669 112.804 -58.3729 150.484 GPRESSAVG: 111720 -221.569 -136.564 64.551 -97.683 10.7292 -37.4461 119.78 -58.238 152.684 TIMING: 111720 CPU: 338.155, 0.00294657/step Wall: 338.155, 0.00294657/step, 0.317803 hours remaining, 206.273438 MB of memory in use. ENERGY: 111720 726.4995 2119.9329 1988.7093 104.2551 -206167.5827 17766.9736 116.7283 0.0000 34292.5782 -149051.9058 299.4856 -183344.4840 -148950.6636 299.1863 56.5613 92.3581 555636.4284 -19.4534 -19.3852 PRESSURE: 111760 -151.36 -281.919 -33.631 -260.386 -286.726 -118.696 -39.5124 -243.783 73.3696 GPRESSURE: 111760 -129.936 -333.45 -93.6898 -230.639 -219.468 -94.0419 -40.9788 -230.572 80.8443 PRESSAVG: 111760 -106.497 -99.7421 -93.6379 -65.5695 -36.254 -31.316 -65.108 -134.16 191.063 GPRESSAVG: 111760 -102.89 -93.8386 -89.2311 -60.4629 -34.6231 -26.7399 -68.5315 -136.346 186.188 TIMING: 111760 CPU: 338.273, 0.00293324/step Wall: 338.273, 0.00293323/step, 0.316333 hours remaining, 206.273438 MB of memory in use. ENERGY: 111760 720.7114 2059.9816 1989.2712 93.7550 -205579.6289 17379.2433 116.8541 0.0000 34205.3710 -149014.4413 298.7240 -183219.8123 -148904.7917 299.6586 -121.5721 -89.5198 556447.8893 16.1039 16.2249 PRESSURE: 111800 -293.131 54.4079 5.41295 91.2501 149.034 -37.5544 -15.0621 -80.4972 -34.3104 GPRESSURE: 111800 -257.491 16.6601 11.974 223 151.983 -101.739 -67.0857 -62.7692 27.0731 PRESSAVG: 111800 -150.152 -73.8454 97.1608 -50.8346 93.4727 -80.0211 73.5245 -176.044 -51.1942 GPRESSAVG: 111800 -152.583 -69.9991 95.6321 -44.2859 91.2343 -87.3834 65.208 -178.118 -47.4094 TIMING: 111800 CPU: 338.389, 0.00291277/step Wall: 338.389, 0.00291277/step, 0.314093 hours remaining, 206.273438 MB of memory in use. ENERGY: 111800 715.9380 2033.7324 1990.9662 107.2330 -206097.7183 17852.2345 115.6414 0.0000 34378.0492 -148903.9238 300.2321 -183281.9730 -148807.1792 299.0901 -59.4689 -26.1450 556408.6566 -35.9577 -36.2525 PRESSURE: 111840 99.7836 -48.1809 -112.363 11.6254 215.151 69.4901 -116.554 68.3853 50.4731 GPRESSURE: 111840 214.142 -26.3792 -35.3883 85.2895 214.134 49.4116 -147.261 123.947 40.5981 PRESSAVG: 111840 -96.9645 -28.7231 -77.0744 22.2812 77.6236 -9.74754 -90.5683 -28.9367 36.4451 GPRESSAVG: 111840 -91.5148 -29.3855 -83.5408 9.16655 78.6338 -9.90169 -79.6739 -23.9963 30.6059 TIMING: 111840 CPU: 338.506, 0.00292679/step Wall: 338.506, 0.00292679/step, 0.315573 hours remaining, 206.273438 MB of memory in use. ENERGY: 111840 745.4942 2044.8870 1983.9238 101.2655 -206366.5894 18087.2877 117.9804 0.0000 34443.6238 -148842.1269 300.8047 -183285.7507 -148741.5960 300.1489 121.8027 156.2915 556076.5437 5.7014 5.9083 PRESSURE: 111880 -172.087 234.92 14.5365 276.188 -265.962 36.972 -31.5891 36.5463 -178.676 GPRESSURE: 111880 -176.618 197.907 52.9584 300.257 -227.551 72.74 -59.953 3.76484 -106.065 PRESSAVG: 111880 -79.6352 30.7155 31.1283 89.7235 67.0835 -8.67872 2.66 -10.4543 -136.903 GPRESSAVG: 111880 -82.8835 13.96 32.9602 104.893 68.1514 -2.49923 -0.864464 -11.1193 -134.5 TIMING: 111880 CPU: 338.623, 0.00291795/step Wall: 338.623, 0.00291795/step, 0.314588 hours remaining, 206.273438 MB of memory in use. ENERGY: 111880 733.7963 2058.6521 1985.4966 116.6787 -205896.2896 17625.1448 121.1006 0.0000 34424.3461 -148831.0745 300.6364 -183255.4206 -148733.0015 300.8091 -205.5747 -170.0780 557389.2362 -49.8181 -49.7440 PRESSURE: 111920 -86.1618 119.521 60.0373 115.753 43.1072 -129.742 75.9264 -83.6561 48.1117 GPRESSURE: 111920 -54.2142 119.599 11.3786 56.9516 37.8544 -177.679 49.2734 -73.4847 111.179 PRESSAVG: 111920 65.9842 77.0494 57.1849 95.1164 -8.20457 69.4716 43.4836 80.1318 -66.4929 GPRESSAVG: 111920 67.0408 96.7227 63.003 75.5908 -9.08014 66.9375 40.5606 78.6489 -65.971 TIMING: 111920 CPU: 338.739, 0.00290945/step Wall: 338.739, 0.00290945/step, 0.313639 hours remaining, 206.273438 MB of memory in use. ENERGY: 111920 682.0983 2038.4747 1967.6862 122.8547 -205601.7541 17607.9816 118.4631 0.0000 34214.3542 -148849.8413 298.8025 -183064.1955 -148745.9747 300.2573 1.6857 31.6063 557332.9139 -2.9044 -2.6701 PRESSURE: 111960 -56.62 -58.3599 27.3873 -136.967 -36.6468 35.4021 59.3302 50.793 -47.2364 GPRESSURE: 111960 -26.3226 -29.4925 -1.75587 -152.95 -17.0145 21.3735 57.4721 33.6927 9.88326 PRESSAVG: 111960 55.1852 152.367 22.8856 95.8937 1.32936 26.3451 49.2114 80.0514 -3.11969 GPRESSAVG: 111960 54.5978 144.639 21.0186 106.751 2.51166 36.496 50.444 74.4305 -3.02933 TIMING: 111960 CPU: 338.857, 0.00294322/step Wall: 338.857, 0.00294322/step, 0.317247 hours remaining, 206.273438 MB of memory in use. ENERGY: 111960 734.5862 2095.9335 2001.5826 123.2247 -206074.8878 17841.7524 121.3689 0.0000 34213.9073 -148942.5321 298.7986 -183156.4394 -148853.7364 299.4474 -46.8344 -11.1513 556107.1506 17.7983 18.0267 WRITING COORDINATES TO DCD FILE Equilibration.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: 112000 -38.0149 -47.0519 62.4746 -58.0809 -91.8676 45.7089 88.532 45.0657 188.707 GPRESSURE: 112000 9.59979 -58.4535 153.063 -99.1378 -21.3759 91.142 83.6544 37.9349 186.656 PRESSAVG: 112000 10.5314 -7.79503 12.8789 -58.1071 -43.2164 38.8405 44.1031 56.4582 45.3565 GPRESSAVG: 112000 8.23125 6.17559 16.4278 -65.445 -43.9632 36.4445 47.5688 61.7369 48.5482 TIMING: 112000 CPU: 339.042, 0.00461756/step Wall: 339.042, 0.00461756/step, 0.497671 hours remaining, 206.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112000 735.0910 2154.3761 1975.1442 123.3873 -206025.6574 17835.7274 117.0409 0.0000 34088.9753 -148995.9153 297.7075 -183084.8906 -148898.7489 299.7446 19.6081 58.2933 555801.8375 4.2238 4.2721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 PRESSURE: 112040 -13.2385 -60.4663 97.9094 -15.4018 290.479 32.7243 69.0299 -66.2672 36.9167 GPRESSURE: 112040 15.6055 -78.927 6.1778 61.5477 301.179 47.4389 116.197 11.0175 95.7904 PRESSAVG: 112040 57.3898 -27.1302 149.952 0.385392 2.66883 -65.3506 146.728 -117.088 91.9493 GPRESSAVG: 112040 64.9965 -47.6012 152.136 6.56412 -0.0329527 -67.7572 150.848 -120.613 85.0086 TIMING: 112040 CPU: 339.193, 0.00376811/step Wall: 339.193, 0.00376811/step, 0.406076 hours remaining, 206.273438 MB of memory in use. ENERGY: 112040 710.7591 2108.3139 1974.6100 127.5472 -206138.0830 17790.0653 116.4041 0.0000 34227.3231 -149083.0603 298.9157 -183310.3834 -148984.7810 299.5034 104.7190 137.5248 554682.8763 50.6693 49.9907 PRESSURE: 112080 -56.6326 -108.051 -68.5112 -55.7891 -290.044 -179.085 -104.135 -291.842 -215.909 GPRESSURE: 112080 -38.2313 -189.263 -73.7242 -73.154 -217.199 -197.998 -115.361 -251.985 -205.569 PRESSAVG: 112080 -56.3305 -114.962 -10.2866 -66.3938 46.7094 -40.9692 -50.9367 -165.994 -70.1497 GPRESSAVG: 112080 -61.9256 -108.319 -7.1829 -63.0364 48.4314 -40.3662 -49.0906 -157.345 -67.6545 TIMING: 112080 CPU: 339.31, 0.00293299/step Wall: 339.31, 0.00293299/step, 0.316046 hours remaining, 206.273438 MB of memory in use. ENERGY: 112080 725.8932 2014.5910 2002.3034 112.6431 -205798.7544 17450.9889 117.7310 0.0000 34305.6051 -149068.9986 299.5994 -183374.6037 -148977.3867 299.1695 -187.5287 -153.6663 555970.7252 -26.5902 -27.0495 PRESSURE: 112120 -223.151 128.236 62.4156 137.477 -74.1073 63.6708 -2.71448 -1.69017 137.03 GPRESSURE: 112120 -183.102 60.5912 79.1511 206.387 -39.568 58.5777 16.3206 -93.2278 166.49 PRESSAVG: 112120 -50.0897 -45.604 -53.6543 -12.2172 4.18175 -52.9387 -96.1844 -129.109 -31.3462 GPRESSAVG: 112120 -48.4705 -48.5349 -61.5504 -11.7604 0.798488 -49.5907 -99.8416 -137.748 -30.5589 TIMING: 112120 CPU: 339.426, 0.00290402/step Wall: 339.426, 0.00290402/step, 0.312892 hours remaining, 206.273438 MB of memory in use. ENERGY: 112120 738.5486 2083.9661 1972.4587 107.7959 -206124.6764 17608.1558 119.6235 0.0000 34441.2379 -149052.8899 300.7839 -183494.1278 -148964.1015 298.3662 -53.4093 -18.7265 555499.6743 -25.7514 -26.0770 PRESSURE: 112160 -195.235 -13.3156 85.9142 -28.2422 -7.35621 146.48 52.2694 103.93 33.7202 GPRESSURE: 112160 -125.887 -47.9174 160.017 15.6279 46.0397 76.6814 69.8668 102.58 11.2959 PRESSAVG: 112160 -164.918 36.2418 103.717 35.8834 38.5732 142.475 44.8963 89.2901 79.6728 GPRESSAVG: 112160 -166.013 36.1962 110.71 39.1428 38.112 134.64 49.0564 102.195 81.0555 TIMING: 112160 CPU: 339.544, 0.00295293/step Wall: 339.544, 0.00295293/step, 0.318129 hours remaining, 206.273438 MB of memory in use. ENERGY: 112160 732.3056 2074.0563 1959.7520 115.3848 -205886.3565 17554.6566 105.8954 0.0000 34303.7554 -149040.5504 299.5832 -183344.3058 -148942.6611 299.5184 -56.2903 -22.8505 555512.8609 -15.5573 -15.6152 PRESSURE: 112200 -36.112 168.309 41.6833 104.004 180.213 -78.2013 33.9213 -121.407 -35.2377 GPRESSURE: 112200 2.40317 141.418 27.0177 228.486 155.279 -87.8503 2.30249 -129.078 38.2275 PRESSAVG: 112200 -80.2279 84.0159 75.3907 46.3914 31.6542 108.338 64.0304 60.8816 152.886 GPRESSAVG: 112200 -85.5299 88.1705 65.0709 45.4846 34.381 108.72 60.8079 51.8336 155.365 TIMING: 112200 CPU: 339.662, 0.0029433/step Wall: 339.662, 0.0029433/step, 0.317059 hours remaining, 206.273438 MB of memory in use. ENERGY: 112200 693.2791 2040.7269 1998.7612 124.1043 -205988.5816 17747.7820 121.6151 0.0000 34221.2557 -149041.0574 298.8627 -183262.3131 -148933.5826 299.4307 36.2877 65.3032 555255.0823 34.7709 34.7386 PRESSURE: 112240 -186.319 100.932 30.3204 55.5646 -111.575 -42.2334 48.2487 -26.8532 -142.479 GPRESSURE: 112240 -128.804 145.105 64.6327 -21.0018 -116.341 -69.5491 -72.5184 -4.37542 -119.207 PRESSAVG: 112240 -16.209 139.379 11.7772 82.2269 58.599 15.0051 14.0544 0.171959 42.6148 GPRESSAVG: 112240 -12.173 133.627 24.7329 73.1565 56.8711 23.6155 -1.7097 4.40422 38.5313 TIMING: 112240 CPU: 339.78, 0.00295665/step Wall: 339.78, 0.00295665/step, 0.318464 hours remaining, 206.273438 MB of memory in use. ENERGY: 112240 711.2445 2103.3079 1980.1105 110.6657 -205886.3349 17451.8445 129.3461 0.0000 34336.2274 -149063.5883 299.8668 -183399.8157 -148963.4344 298.9972 -146.7911 -121.4508 555809.5128 28.3349 27.7431 PRESSURE: 112280 -62.7625 30.1939 48.0078 -22.687 -145.931 42.5713 78.9831 134.6 -25.4968 GPRESSURE: 112280 -36.0605 18.0312 -0.0444862 59.7106 -119.722 -18.7523 123.119 81.3924 15.2286 PRESSAVG: 112280 -135.412 -12.1293 1.70724 -57.179 -84.7703 -74.311 22.6772 -19.8716 -41.3739 GPRESSAVG: 112280 -133.864 -9.91121 -4.53106 -50.1544 -85.3533 -92.5891 39.8968 -18.3881 -42.1629 TIMING: 112280 CPU: 339.898, 0.00294358/step Wall: 339.898, 0.00294358/step, 0.317023 hours remaining, 206.273438 MB of memory in use. ENERGY: 112280 720.6102 2057.8720 1980.9692 105.0862 -205679.3039 17505.5478 125.4368 0.0000 34075.6385 -149108.1431 297.5910 -183183.7816 -149017.0203 298.0243 -78.0636 -46.8511 556065.0875 -87.1855 -87.1269 LDB: ============= START OF LOAD BALANCING ============== 343.308 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 343.308 LDB: =============== DONE WITH MIGRATION ================ 343.31 PRESSURE: 112320 -155.896 -23.9567 52.5965 -42.5536 49.9147 -114.887 115.677 8.78039 -247.294 GPRESSURE: 112320 -104.91 -55.7043 52.021 13.6531 55.8841 -49.2875 136.157 -27.2316 -203.627 PRESSAVG: 112320 -16.923 83.2775 12.8164 42.4328 102.834 -93.0639 63.348 32.2993 -1.97999 GPRESSAVG: 112320 -12.9467 84.4537 18.4466 43.1471 99.2204 -83.4352 53.849 27.9261 -1.68027 TIMING: 112320 CPU: 340.018, 0.00299599/step Wall: 340.018, 0.00299599/step, 0.322635 hours remaining, 204.906250 MB of memory in use. ENERGY: 112320 706.1727 2044.1592 1984.7990 112.8353 -205790.5910 17497.7990 121.4201 0.0000 34202.7186 -149120.6872 298.7008 -183323.4058 -149025.6794 299.7890 -117.7584 -84.2176 556876.0089 27.9768 28.1978 PRESSURE: 112360 197.001 -23.582 138.109 13.127 -195.127 -141.695 160.644 -82.0377 -114.191 GPRESSURE: 112360 171.945 7.05337 95.6564 12.0941 -151.312 -116.073 199.512 -105.926 -26.2149 PRESSAVG: 112360 196.128 -57.5686 10.236 -43.1178 -204.249 -168.2 58.0449 -97.3605 31.2646 GPRESSAVG: 112360 194.929 -50.481 3.50419 -54.7441 -198.119 -172.21 67.0569 -90.8557 27.4919 TIMING: 112360 CPU: 340.136, 0.0029663/step Wall: 340.136, 0.0029663/step, 0.319404 hours remaining, 205.109375 MB of memory in use. ENERGY: 112360 708.4874 2083.6254 1991.0915 106.8291 -206027.4244 17674.9727 117.2802 0.0000 34096.9278 -149248.2103 297.7770 -183345.1381 -149157.5425 298.3237 -37.4391 -1.8606 556895.8549 7.7143 8.1007 LDB: ============= START OF LOAD BALANCING ============== 343.606 LDB: Largest compute 4820 load 0.028956 is 24.7% of average load 0.117378 LDB: Average compute 0.001714 is 1.5% of average load 0.117378 LDB: TIME 343.608 LOAD: AVG 0.117378 MAX 0.1613 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.109 MB LDB: TIME 343.609 LOAD: AVG 0.117378 MAX 0.1613 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.109 MB LDB: TIME 343.609 LOAD: AVG 0.117378 MAX 0.1613 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.109 MB LDB: ============== END OF LOAD BALANCING =============== 343.611 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 343.615 PRESSURE: 112400 132.455 6.65748 78.6204 -2.02856 -190.7 -44.0361 71.564 -85.0141 258.991 GPRESSURE: 112400 205.69 64.7702 24.2422 38.6809 -143.499 126.781 109.821 -144.439 244.082 PRESSAVG: 112400 134.982 -51.2668 51.6855 -28.0693 -24.987 -1.55345 45.6807 -8.49959 -105.612 GPRESSAVG: 112400 129.087 -54.2401 56.6416 -25.4204 -28.035 1.30937 42.3024 -11.124 -96.4489 TIMING: 112400 CPU: 340.264, 0.00318023/step Wall: 340.264, 0.00318023/step, 0.342405 hours remaining, 204.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112400 744.0947 2063.5213 1963.2177 107.3009 -206502.8064 17881.0907 116.7988 0.0000 34407.6855 -149219.0968 300.4909 -183626.7823 -149122.9066 298.5004 66.9154 102.0912 555618.3048 1.4609 1.5343 PRESSURE: 112440 -56.593 98.9594 146.241 66.7145 -198.829 290.387 173.233 173.658 -198.316 GPRESSURE: 112440 -46.0174 120.717 145.902 -7.8299 -181.066 359.666 149.96 63.1733 -136.855 PRESSAVG: 112440 221.653 142.244 16.6764 122.527 -250.229 159.647 22.9922 89.7034 71.1976 GPRESSAVG: 112440 223.573 140.678 18.524 128.039 -252.644 159.756 25.2839 87.4897 71.7934 TIMING: 112440 CPU: 340.383, 0.00297294/step Wall: 340.383, 0.00297293/step, 0.320053 hours remaining, 204.800781 MB of memory in use. ENERGY: 112440 732.6316 2014.8874 1990.4884 124.1238 -206100.1007 17654.3525 114.1688 0.0000 34218.5114 -149250.9367 298.8388 -183469.4481 -149146.9203 298.6911 -151.2459 -121.3128 556777.3788 14.2073 14.2408 PRESSURE: 112480 -102.714 131.183 -130.852 109.256 54.0708 10.954 -70.1665 -135.105 82.9674 GPRESSURE: 112480 -80.9149 152.373 -205.925 125.965 145.74 64.9232 -6.77156 -189.709 59.866 PRESSAVG: 112480 123.922 77.1586 -142.013 40.9824 -59.0504 109.564 -93.5578 -41.5935 -106.434 GPRESSAVG: 112480 129.619 76.737 -146.368 42.0402 -64.4889 107.929 -100.544 -33.6628 -107.525 TIMING: 112480 CPU: 340.499, 0.00290699/step Wall: 340.499, 0.00290699/step, 0.312921 hours remaining, 204.800781 MB of memory in use. ENERGY: 112480 724.5280 2106.1886 1989.0624 123.1926 -206575.6277 18075.2054 113.5988 0.0000 34161.5383 -149282.3134 298.3412 -183443.8518 -149198.9491 298.5910 11.4414 41.5639 555297.4268 -13.8539 -14.1316 PRESSURE: 112520 76.7799 37.1719 -80.8369 28.2882 -175.65 193.897 -54.2916 139.474 125.289 GPRESSURE: 112520 140.992 -36.683 -153.074 93.5321 -169.872 218.949 29.3281 142.905 161.886 PRESSAVG: 112520 -18.6073 175.52 -2.56683 161.771 19.5698 198.027 54.9339 115.67 -18.4659 GPRESSAVG: 112520 -22.2566 167.397 -5.54981 162.127 22.8744 198.985 59.1692 111.552 -17.2819 TIMING: 112520 CPU: 340.616, 0.00292915/step Wall: 340.616, 0.00292915/step, 0.315274 hours remaining, 204.800781 MB of memory in use. ENERGY: 112520 732.0976 2065.1777 1967.0744 120.6868 -206191.3252 17804.9759 103.9406 0.0000 34060.0628 -149337.3093 297.4550 -183397.3721 -149242.4254 298.8366 8.8060 44.3353 555814.8286 -5.8345 -5.5547 PRESSURE: 112560 -42.5934 -110.57 95.0806 -100.38 94.1277 -63.9937 57.8281 -46.082 120.198 GPRESSURE: 112560 -34.8755 -171.268 47.7134 -105.505 146.75 -132.505 46.065 -50.2136 171.394 PRESSAVG: 112560 -109.441 -77.7345 -38.6254 -75.6252 -37.7027 -37.0193 -54.8778 -46.9725 50.5188 GPRESSAVG: 112560 -106.33 -63.6136 -37.0181 -80.19 -40.643 -41.7386 -51.0672 -49.9341 49.9639 TIMING: 112560 CPU: 340.734, 0.00296078/step Wall: 340.734, 0.00296078/step, 0.318646 hours remaining, 204.800781 MB of memory in use. ENERGY: 112560 753.2565 2095.6019 1971.9385 119.8294 -206533.0608 17938.6890 122.3523 0.0000 34243.0938 -149288.2995 299.0535 -183531.3933 -149187.4393 299.4846 57.2441 94.4230 555658.9079 -32.2084 -32.3365 PRESSURE: 112600 190.553 6.52303 27.7319 8.56239 329.784 59.9367 -82.5899 22.6126 214.183 GPRESSURE: 112600 191.839 -53.7375 -8.96842 68.9933 362.003 0.141251 -84.5751 55.0774 278.939 PRESSAVG: 112600 -48.9561 22.9253 99.3042 21.8593 109.781 19.2077 23.3255 -5.67934 -59.4075 GPRESSAVG: 112600 -54.7632 7.79616 100.907 26.5318 116.82 26.5776 22.4653 -4.70383 -60.1046 TIMING: 112600 CPU: 340.853, 0.00297258/step Wall: 340.853, 0.00297258/step, 0.319883 hours remaining, 204.800781 MB of memory in use. ENERGY: 112600 724.0838 2061.3197 1952.9983 105.5246 -206497.4940 18067.2636 122.2367 0.0000 34179.8485 -149284.2189 298.5011 -183464.0674 -149185.9219 298.1516 244.8399 277.5937 555567.3456 0.4724 0.6507 PRESSURE: 112640 -181.811 40.6701 77.6967 53.4699 57.9853 -0.987321 -44.0079 -96.6851 -103.453 GPRESSURE: 112640 -132.446 18.3936 21.0453 64.9811 70.0677 -46.3749 -16.6922 -5.64849 -53.4036 PRESSAVG: 112640 63.4666 -86.2178 84.6859 -65.2022 89.011 20.244 -21.9572 -37.5776 29.8127 GPRESSAVG: 112640 67.7043 -72.2483 99.0159 -70.6666 83.8572 19.6505 -29.2869 -39.9021 30.8864 TIMING: 112640 CPU: 340.972, 0.00295958/step Wall: 340.972, 0.00295958/step, 0.318451 hours remaining, 204.800781 MB of memory in use. ENERGY: 112640 725.0813 2061.9058 1978.9025 128.9298 -206157.7162 17611.6299 113.0482 0.0000 34215.7321 -149322.4866 298.8145 -183538.2187 -149230.8070 298.4461 -75.7594 -38.5941 556455.3854 60.7634 60.8160 PRESSURE: 112680 -82.7593 -29.5547 150.141 -88.0247 -80.6353 108.683 29.9812 -17.1018 141.974 GPRESSURE: 112680 -85.4328 -39.5901 106.556 -93.3045 8.80799 18.6731 131.385 28.2435 162.827 PRESSAVG: 112680 -149.443 -31.1028 138.393 -56.6281 -31.4746 44.1963 21.0427 -84.2628 79.5137 GPRESSAVG: 112680 -149.274 -38.6532 135.094 -56.4148 -30.3788 36.6712 23.6446 -78.7918 77.9984 TIMING: 112680 CPU: 341.09, 0.00295891/step Wall: 341.09, 0.00295891/step, 0.318346 hours remaining, 204.800781 MB of memory in use. ENERGY: 112680 756.7454 2078.4564 1995.6721 109.4738 -206395.6242 17704.6328 115.8953 0.0000 34339.0692 -149295.6792 299.8916 -183634.7483 -149197.2973 299.0146 -7.1402 28.7342 556298.7970 -33.8012 -33.8847 PRESSURE: 112720 -284.173 59.0179 196.61 -12.8869 -250.174 274.551 47.6824 201.951 -341.983 GPRESSURE: 112720 -241.701 86.5708 208.493 0.345623 -197.539 316.397 79.986 178.849 -346.795 PRESSAVG: 112720 52.5642 36.9801 182.346 -26.564 115.991 163.883 49.5685 64.1865 -115.355 GPRESSAVG: 112720 50.5691 34.4172 168.474 -17.4152 115.856 178.782 59.0631 48.917 -112.998 TIMING: 112720 CPU: 341.208, 0.00295202/step Wall: 341.208, 0.00295202/step, 0.317572 hours remaining, 204.800781 MB of memory in use. ENERGY: 112720 742.3306 2042.0933 1980.2712 124.3513 -206095.9108 17533.3578 129.5284 0.0000 34247.3539 -149296.6244 299.0907 -183543.9783 -149199.7412 298.3478 -292.1101 -262.0119 556857.8068 17.7334 17.8091 PRESSURE: 112760 -94.3218 -8.17675 365.385 -78.9043 -120.076 -203.116 144.281 -163.156 -304.81 GPRESSURE: 112760 -26.7405 40.28 347.199 -120.552 -101.71 -187.658 48.4357 -71.3922 -273.588 PRESSAVG: 112760 24.5529 41.2603 130.852 -30.4526 -32.512 48.2202 -44.2057 27.1323 -76.2977 GPRESSAVG: 112760 28.0537 44.7052 132.969 -35.3828 -34.4546 39.9963 -53.4436 39.834 -78.1288 TIMING: 112760 CPU: 341.327, 0.00297779/step Wall: 341.327, 0.00297779/step, 0.320311 hours remaining, 204.800781 MB of memory in use. ENERGY: 112760 771.9229 2061.9527 1993.8139 111.9418 -206094.4115 17670.6390 122.4572 0.0000 34021.3084 -149340.3756 297.1165 -183361.6840 -149244.8436 298.0369 -173.0691 -134.0129 555619.7065 -28.0856 -28.1766 PRESSURE: 112800 -148.742 -82.7841 267.157 -102.602 249.156 71.0957 113.252 81.8486 -271.889 GPRESSURE: 112800 -148.161 39.3458 280.985 -182.266 295.622 154.98 16.0565 47.6625 -223.556 PRESSAVG: 112800 -6.29491 61.7359 292.695 26.2898 89.1232 -82.8721 98.619 -42.9994 -33.7474 GPRESSAVG: 112800 -10.072 63.1813 288.944 28.9019 86.9233 -76.3115 103.877 -57.1604 -28.7115 TIMING: 112800 CPU: 341.444, 0.00292135/step Wall: 341.444, 0.00292135/step, 0.314208 hours remaining, 204.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 112800 724.6317 2047.7837 2010.8592 114.8136 -206127.1626 17795.0250 121.1187 0.0000 34012.2734 -149300.6572 297.0376 -183312.9306 -149207.0827 298.9389 -57.1583 -25.3650 555214.6859 16.3603 16.0466 PRESSURE: 112840 -79.1517 -51.5065 228.23 -3.39171 -74.8777 181.592 -1.72623 162.299 -318.729 GPRESSURE: 112840 -30.9 -83.7668 292.748 10.6507 -97.3252 212.399 -99.347 115.096 -233.114 PRESSAVG: 112840 19.5856 -33.8818 276.312 -23.2849 87.0161 8.44673 72.7713 -3.51961 -122.845 GPRESSAVG: 112840 20.3502 -37.2103 284.252 -18.5216 90.7585 -4.89301 60.0175 -1.31201 -127.088 TIMING: 112840 CPU: 341.56, 0.00289343/step Wall: 341.56, 0.00289343/step, 0.311172 hours remaining, 204.800781 MB of memory in use. ENERGY: 112840 755.2383 2022.3693 2004.3228 128.9347 -206301.1496 17830.5703 119.2327 0.0000 34106.1922 -149334.2895 297.8579 -183440.4817 -149238.9654 298.0799 -157.5860 -120.4464 555221.8839 -5.4143 -5.3263 PRESSURE: 112880 -60.6743 -62.9532 -13.6114 -10.7424 -127.578 -6.04897 -59.4144 55.0474 -218.48 GPRESSURE: 112880 -55.7665 -85.245 94.3458 8.03281 -121.829 -28.8525 -74.1642 58.5839 -113.536 PRESSAVG: 112880 -5.3574 -59.689 76.258 -7.95501 0.776798 -16.6994 -77.2855 7.33967 -101.862 GPRESSAVG: 112880 -4.16734 -62.5068 76.5961 -9.33924 -0.629069 -6.63867 -71.9663 14.1769 -101.371 TIMING: 112880 CPU: 341.676, 0.00290792/step Wall: 341.676, 0.00290792/step, 0.312698 hours remaining, 204.800781 MB of memory in use. ENERGY: 112880 745.3808 2096.2707 1997.7352 109.3673 -206342.3471 17857.1108 120.8437 0.0000 34046.9171 -149368.7216 297.3402 -183415.6387 -149273.9990 297.8365 -135.5773 -97.0438 555405.2905 -35.4807 -35.3891 PRESSURE: 112920 -46.814 24.0724 -1.90731 89.1578 127.187 -66.4691 105.197 156.737 -142.228 GPRESSURE: 112920 25.852 86.4896 10.0678 100.627 132.033 -105.55 71.9537 145.212 -133.608 PRESSAVG: 112920 11.4134 -91.7783 19.8233 -28.2365 41.4458 14.8115 57.7482 135.783 115.595 GPRESSAVG: 112920 13.9754 -85.2065 10.1573 -33.6532 44.2068 11.128 64.8875 137.664 110.047 TIMING: 112920 CPU: 341.794, 0.0029352/step Wall: 341.794, 0.0029352/step, 0.315599 hours remaining, 204.800781 MB of memory in use. ENERGY: 112920 731.7520 2056.1706 2003.9865 136.2021 -206735.2536 18015.2064 123.1642 0.0000 34341.5930 -149327.1788 299.9137 -183668.7718 -149232.2426 300.2636 -20.6184 8.0923 555713.4693 56.1513 56.0766 PRESSURE: 112960 104.8 -26.9307 -88.3592 87.4431 -115.003 -265.429 86.4377 -16.421 51.4466 GPRESSURE: 112960 74.4873 6.77412 -87.9453 19.6242 -15.8003 -208.229 28.9808 41.6175 77.254 PRESSAVG: 112960 1.03632 -89.7542 -106.182 -11.4156 77.9449 -175.175 48.0448 80.9686 -39.6782 GPRESSAVG: 112960 -3.89531 -83.4 -94.5687 -21.005 78.4666 -175.297 35.0636 81.6595 -34.9691 TIMING: 112960 CPU: 341.912, 0.00296873/step Wall: 341.912, 0.00296873/step, 0.319172 hours remaining, 204.800781 MB of memory in use. ENERGY: 112960 749.6092 2030.3672 2003.1260 116.2031 -206840.0624 18061.4258 116.6456 0.0000 34399.6608 -149363.0247 300.4208 -183762.6855 -149253.3880 298.7694 13.7480 45.3137 555231.5237 13.1010 13.2007 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES PRESSURE: 113000 -190.188 -121.329 -354.312 3.40627 135.93 191.363 -163.141 378.23 -85.813 GPRESSURE: 113000 -78.1154 -113.116 -357.085 5.75325 180.165 176.761 -153.819 404.142 -143.098 PRESSAVG: 113000 80.8086 -79.3765 -147.99 48.6859 35.7756 -25.0433 30.9388 205.864 -183.455 GPRESSAVG: 113000 84.8679 -91.8914 -160.157 62.2415 32.4777 -21.753 46.681 200.248 -184.965 TIMING: 113000 CPU: 342.136, 0.00560086/step Wall: 342.136, 0.00560085/step, 0.602092 hours remaining, 204.925781 MB of memory in use. ENERGY: 113000 721.6956 2080.3954 2001.7715 110.2989 -206647.9357 17922.8336 116.1238 0.0000 34282.7228 -149412.0942 299.3995 -183694.8170 -149314.5643 298.8417 -46.6902 -13.6829 555630.8444 -22.2901 -22.5398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113040 61.496 -72.6276 131.359 -30.3276 161.644 -94.9433 290.695 -0.0314311 110.944 GPRESSURE: 113040 90.9954 -104.516 252.069 47.8366 151.649 -145.604 190.44 88.5061 192.538 PRESSAVG: 113040 8.3792 -37.7426 -119.33 45.4444 114.548 -17.9256 60.147 110.673 -27.789 GPRESSAVG: 113040 5.355 -39.418 -106.712 48.7473 121.078 -15.7865 56.1934 115.021 -30.7911 TIMING: 113040 CPU: 342.373, 0.00592743/step Wall: 342.373, 0.00592743/step, 0.637133 hours remaining, 204.925781 MB of memory in use. ENERGY: 113040 727.9401 2089.0821 1964.6043 120.4139 -206356.9304 17906.8605 117.8401 0.0000 34012.2558 -149417.9335 297.0375 -183430.1893 -149316.1494 297.7230 111.3611 145.0605 554666.5877 31.7128 31.8807 PRESSURE: 113080 78.6015 -8.4848 4.11706 -11.7892 -224.638 122.491 42.9898 156.368 -2.96109 GPRESSURE: 113080 127.936 11.5781 61.2843 -46.0434 -213.087 130.795 57.2692 99.1731 30.9399 PRESSAVG: 113080 2.39236 -10.9671 65.8675 -4.47489 -89.2259 38.2904 169.161 95.3096 -61.7 GPRESSAVG: 113080 0.572811 2.2172 51.61 -6.57643 -93.3266 31.5477 170.323 91.6165 -54.7433 TIMING: 113080 CPU: 342.491, 0.00292938/step Wall: 342.491, 0.00292938/step, 0.314843 hours remaining, 204.925781 MB of memory in use. ENERGY: 113080 726.8524 2100.5467 2005.1178 110.1191 -206140.4206 17747.1445 118.9878 0.0000 33941.8608 -149389.7916 296.4227 -183331.6523 -149298.3646 297.1254 -49.6658 -18.0704 555477.5205 -49.5112 -49.1657 PRESSURE: 113120 107.173 207.594 26.8915 233.765 276.048 66.2587 8.67205 97.2307 121.297 GPRESSURE: 113120 86.5586 306.808 19.3768 112.571 366.555 51.4877 -6.75159 94.8737 154.108 PRESSAVG: 113120 -150.229 108.453 67.9675 116.039 45.8594 56.3406 60.6178 83.4362 76.5966 GPRESSAVG: 113120 -146.172 103.638 71.6292 111.319 41.6867 53.5422 55.5426 85.205 76.4999 TIMING: 113120 CPU: 342.607, 0.00290241/step Wall: 342.607, 0.00290241/step, 0.311912 hours remaining, 204.925781 MB of memory in use. ENERGY: 113120 683.2243 2047.2872 2004.9711 112.9119 -206377.8524 17990.5155 107.6898 0.0000 34103.6581 -149327.5945 297.8357 -183431.2526 -149231.2908 298.8017 168.1725 202.4072 555329.0185 -9.2577 -9.3285 PRESSURE: 113160 22.0891 -1.56464 161.501 12.1325 -174.892 -1.52874 151.291 32.5715 443.833 GPRESSURE: 113160 93.3537 10.7554 142.982 -40.1615 -102.931 48.1632 224.021 36.2859 398.941 PRESSAVG: 113160 -40.4593 4.5847 40.7059 28.2055 18.353 -50.3112 21.4211 3.17451 170.032 GPRESSAVG: 113160 -42.3476 -3.20505 41.6629 31.2558 25.7147 -40.4735 23.9431 6.53798 165.804 TIMING: 113160 CPU: 342.721, 0.00285922/step Wall: 342.721, 0.00285922/step, 0.307239 hours remaining, 204.925781 MB of memory in use. ENERGY: 113160 702.9690 2024.1916 1990.9951 93.9879 -206555.6023 17955.6002 104.8859 0.0000 34333.8182 -149349.1544 299.8458 -183682.9726 -149254.7424 298.8267 97.0100 129.7879 555500.0065 49.3085 49.7238 PRESSURE: 113200 -145.769 37.6474 57.4071 67.9768 264.513 183.734 40.1802 93.7778 78.7857 GPRESSURE: 113200 -203.297 12.9851 100.998 35.2647 349.918 211.092 43.4528 6.07852 150.455 PRESSAVG: 113200 -223.054 67.1563 51.8643 79.2912 33.4987 115.796 46.6068 81.1779 174.655 GPRESSAVG: 113200 -225.597 71.4963 51.5004 76.7426 34.8253 116.396 53.1574 71.3498 175.188 TIMING: 113200 CPU: 342.838, 0.00292314/step Wall: 342.838, 0.00292314/step, 0.314075 hours remaining, 204.925781 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: 113200 726.6623 2063.9144 1978.8290 108.6188 -206624.0403 17967.8392 115.5328 0.0000 34201.2575 -149461.3864 298.6881 -183662.6439 -149364.2971 298.5699 65.8433 99.0256 556112.6329 -4.9667 -5.1944 PRESSURE: 113240 -45.2645 -21.8173 -77.3778 19.0089 -194.997 116.924 -76.1264 -98.3233 129.847 GPRESSURE: 113240 44.2526 -38.3024 -73.7991 13.3047 -125.052 192.401 -46.3725 -166.895 66.7368 PRESSAVG: 113240 -20.4526 -40.9806 2.94316 -1.50888 35.2722 234.554 -8.0082 70.754 86.2369 GPRESSAVG: 113240 -18.5828 -29.9602 4.12327 -9.52031 29.3438 231.847 -15.7796 71.9348 89.1522 TIMING: 113240 CPU: 342.954, 0.00289467/step Wall: 342.954, 0.00289466/step, 0.310983 hours remaining, 204.925781 MB of memory in use. ENERGY: 113240 747.7202 2038.4066 1974.3941 134.8497 -206414.4135 17797.0970 117.6064 0.0000 34168.2410 -149436.0984 298.3997 -183604.3394 -149337.9503 297.9841 -36.8050 -4.6876 556339.0797 33.6855 33.3044 PRESSURE: 113280 -4.05496 -7.98727 -77.0039 -15.0891 -34.2838 198.183 -23.8442 -1.10067 -218.971 GPRESSURE: 113280 -4.55717 -89.608 -77.3647 -15.8787 -6.96098 139.247 8.723 47.5384 -140.557 PRESSAVG: 113280 27.7828 2.11153 -82.5081 20.3334 -46.564 197.496 -61.6724 -26.0748 6.09316 GPRESSAVG: 113280 23.164 -2.56635 -85.2759 25.8869 -44.107 190.065 -67.9981 -23.2308 8.36007 TIMING: 113280 CPU: 343.07, 0.00289286/step Wall: 343.07, 0.00289286/step, 0.310758 hours remaining, 204.925781 MB of memory in use. ENERGY: 113280 715.7021 1992.7424 1985.0551 113.1288 -206505.6938 17793.6279 124.2941 0.0000 34339.3489 -149441.7945 299.8941 -183781.1433 -149340.7321 297.4788 -85.7698 -50.6918 557131.9375 -4.2294 -4.1943 PRESSURE: 113320 -148.482 49.229 135.399 8.95024 -141.665 130.825 212.057 -7.09745 412.117 GPRESSURE: 113320 -139.783 51.4652 37.3166 10.0859 -90.3681 196.09 188.484 -57.6642 454.353 PRESSAVG: 113320 12.022 -30.7412 -88.3433 -62.5959 -9.85909 134.267 -3.62801 -21.4515 -34.2792 GPRESSAVG: 113320 13.688 -34.0267 -78.1891 -65.093 -11.8564 140.15 -8.53254 -16.9542 -34.4953 TIMING: 113320 CPU: 343.186, 0.00291825/step Wall: 343.186, 0.00291825/step, 0.313452 hours remaining, 204.925781 MB of memory in use. ENERGY: 113320 721.7581 2059.4772 1992.0671 109.5238 -206602.6769 17925.8378 123.2596 0.0000 34224.7301 -149446.0232 298.8931 -183670.7533 -149343.6758 297.5617 40.6568 74.7341 555951.6715 -10.7054 -10.8879 PRESSURE: 113360 -10.5463 -137.711 -19.1778 -147.57 239.267 -20.7477 54.7115 -41.8058 -36.7111 GPRESSURE: 113360 31.6882 -138.522 19.0637 -135.511 211.715 -10.2404 57.97 -10.4844 41.214 PRESSAVG: 113360 -46.4861 36.2394 67.9106 4.17939 -24.8789 91.1506 136.538 -1.05916 136.552 GPRESSAVG: 113360 -45.7459 35.3358 67.3166 4.96265 -27.2376 92.7801 144.761 1.87326 137.628 TIMING: 113360 CPU: 343.305, 0.00297767/step Wall: 343.305, 0.00297767/step, 0.319801 hours remaining, 204.925781 MB of memory in use. ENERGY: 113360 767.1753 2042.4430 1991.9675 121.8119 -206906.2258 18026.0369 119.0956 0.0000 34361.6875 -149476.0082 300.0892 -183837.6956 -149378.1769 298.2710 64.0031 94.8724 554836.6380 21.7290 21.5483 PRESSURE: 113400 -53.336 26.8301 72.7542 32.2352 -224.754 119.097 151.503 190.94 -37.8417 GPRESSURE: 113400 -1.07555 109.102 127.476 43.9224 -163.843 136.082 52.7596 128.122 -61.7469 PRESSAVG: 113400 -5.20878 -29.5687 -38.053 -18.9967 -99.5643 -25.8179 29.0232 18.7272 88.4957 GPRESSAVG: 113400 -8.22691 -32.822 -33.3242 -21.475 -93.0364 -21.7989 26.1044 2.52732 85.3496 TIMING: 113400 CPU: 343.423, 0.00293273/step Wall: 343.423, 0.00293273/step, 0.314943 hours remaining, 204.925781 MB of memory in use. ENERGY: 113400 722.5365 2057.9590 1995.2808 111.6368 -206238.2458 17769.9465 117.5809 0.0000 34009.9044 -149453.4009 297.0170 -183463.3053 -149358.7809 298.1907 -105.3107 -75.5552 556141.9364 -5.4258 -5.3046 PRESSURE: 113440 -188.779 6.31549 -61.6117 11.0229 11.5202 116.001 -11.6704 171.475 -23.9228 GPRESSURE: 113440 -200.42 6.37078 -70.1338 -10.3969 65.2111 124.753 25.2246 95.4743 32.9972 PRESSAVG: 113440 47.4611 76.5886 23.7159 77.3801 2.7245 -14.8475 98.2093 41.916 -10.6812 GPRESSAVG: 113440 57.2974 61.7318 8.9406 92.0443 2.16832 -15.5624 106.994 52.5872 -18.7568 TIMING: 113440 CPU: 343.54, 0.00293694/step Wall: 343.54, 0.00293694/step, 0.315362 hours remaining, 204.925781 MB of memory in use. ENERGY: 113440 741.9438 2060.6725 1990.4792 117.2858 -206611.7942 17970.7268 113.9360 0.0000 34189.7077 -149427.0425 298.5872 -183616.7502 -149333.1267 297.1321 -67.0604 -34.0704 556960.2211 13.1681 13.5696 PRESSURE: 113480 -47.0427 52.0856 96.1522 69.8706 338.823 -14.7381 109.93 57.0919 -576.768 GPRESSURE: 113480 33.4209 76.2044 63.2356 82.7192 358.226 -15.7567 94.3167 31.256 -579.571 PRESSAVG: 113480 72.4063 41.8366 10.1922 57.1698 13.5288 -36.3861 35.9649 18.5361 -78.6284 GPRESSAVG: 113480 68.0719 50.8167 20.0226 50.8899 6.91421 -36.6666 28.1123 13.9503 -67.5275 TIMING: 113480 CPU: 343.657, 0.00291663/step Wall: 343.657, 0.00291663/step, 0.313149 hours remaining, 204.925781 MB of memory in use. ENERGY: 113480 706.4788 2057.3227 2005.6198 122.2700 -205995.5548 17474.4104 107.7793 0.0000 34128.1711 -149393.5027 298.0498 -183521.6738 -149300.9180 297.7803 -94.9958 -62.6416 557029.8468 2.4355 2.4862 PRESSURE: 113520 272.021 44.4328 12.8116 50.0836 21.6741 -303.912 43.1228 -248.542 258.504 GPRESSURE: 113520 334.888 44.3832 8.67092 58.8664 78.3459 -257.846 41.1798 -203.825 253.578 PRESSAVG: 113520 -45.1342 42.1641 9.21467 50.968 174.878 -173.045 29.6794 -109.175 -193.125 GPRESSAVG: 113520 -50.8747 43.8262 10.2076 48.725 184.751 -176.617 31.3501 -121.321 -195.943 TIMING: 113520 CPU: 343.772, 0.00287768/step Wall: 343.772, 0.00287768/step, 0.308935 hours remaining, 204.925781 MB of memory in use. ENERGY: 113520 704.6552 2049.2743 2010.1697 107.4810 -206554.5737 18037.0719 111.4492 0.0000 34158.7793 -149375.6930 298.3171 -183534.4723 -149277.0626 298.3016 184.0666 222.2709 555181.2491 -21.1272 -20.6888 PRESSURE: 113560 69.3294 243.51 -57.0414 174.103 240.287 -75.7269 -4.46491 -52.972 -111.977 GPRESSURE: 113560 78.3785 263.084 -97.4665 200.919 275.265 -56.6771 -10.5045 -45.3915 -50.6624 PRESSAVG: 113560 -34.206 85.2717 1.56115 58.1436 16.9191 -78.1172 42.8147 -38.8239 -14.7114 GPRESSAVG: 113560 -34.1037 83.5381 -1.49601 58.0493 14.7038 -69.8111 49.3191 -33.1404 -13.1217 TIMING: 113560 CPU: 343.887, 0.00288192/step Wall: 343.887, 0.00288192/step, 0.309358 hours remaining, 204.925781 MB of memory in use. ENERGY: 113560 736.0809 2083.0317 1962.6235 104.3343 -206634.8903 18021.2880 108.2715 0.0000 34232.6323 -149386.6280 298.9621 -183619.2603 -149286.4044 298.9822 65.8798 100.9936 555745.9091 -10.6661 -10.8405 PRESSURE: 113600 -363.087 121.457 -168.489 48.729 185.508 12.8979 -106.189 1.97576 305.553 GPRESSURE: 113600 -247.467 211.514 -251.404 6.95369 267.676 -83.3944 -85.3612 -1.71655 214.427 PRESSAVG: 113600 -68.8994 155.676 -68.5371 66.3771 90.4315 -216.633 -9.81395 -213.669 -13.8868 GPRESSAVG: 113600 -65.4224 163.282 -65.3027 63.6213 93.3564 -227.864 -25.0254 -216.334 -20.1571 TIMING: 113600 CPU: 344.004, 0.00291137/step Wall: 344.004, 0.00291138/step, 0.312488 hours remaining, 204.925781 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: 113600 716.6091 2091.0486 1986.9383 118.7436 -206392.5704 17756.7412 115.7220 0.0000 34209.7462 -149397.0214 298.7622 -183606.7676 -149300.9377 298.0253 42.6581 78.2122 555981.2840 2.5485 2.5923 PRESSURE: 113640 -141.105 -40.3093 -352.716 -18.7106 -375.644 30.377 -280.931 -46.1232 79.7898 GPRESSURE: 113640 -62.5995 -48.8444 -420.767 30.1994 -375.638 -8.00482 -170.24 -5.61914 102.945 PRESSAVG: 113640 -232.415 -31.3157 -332.875 -53.9601 2.83543 11.4659 -256.12 -33.9194 68.329 GPRESSAVG: 113640 -229.772 -35.4887 -340.221 -47.4853 -0.335445 20.1974 -237.87 -21.2017 68.614 TIMING: 113640 CPU: 344.12, 0.00291321/step Wall: 344.12, 0.00291321/step, 0.312653 hours remaining, 204.925781 MB of memory in use. ENERGY: 113640 725.6768 2084.7076 1971.8215 104.6409 -206181.4473 17626.8317 118.8356 0.0000 34173.2031 -149375.7303 298.4431 -183548.9333 -149279.1244 297.8933 -145.6528 -111.7639 555934.4794 -53.7501 -53.8312 PRESSURE: 113680 -195.262 -98.3493 -185.536 -5.10209 103.136 6.22771 -154.291 -36.1423 318.622 GPRESSURE: 113680 -131.956 -35.7017 -303.683 61.2733 110.414 -101.038 -112.968 -41.6204 355.282 PRESSAVG: 113680 -136.605 -3.90302 -264.186 58.841 -61.5743 20.1053 -215.052 -44.8839 253.596 GPRESSAVG: 113680 -135.79 -4.74657 -257.412 56.1319 -64.0247 15.8793 -220.515 -53.6292 253.637 TIMING: 113680 CPU: 344.238, 0.00295324/step Wall: 344.238, 0.00295324/step, 0.316915 hours remaining, 204.925781 MB of memory in use. ENERGY: 113680 731.4414 2064.4819 2013.2140 117.1189 -206571.1847 17813.9323 112.1342 0.0000 34398.4430 -149320.4187 300.4102 -183718.8618 -149225.4401 298.9148 75.4986 111.2467 554583.4943 18.4722 17.9408 PRESSURE: 113720 -13.8051 -161.791 55.9273 -55.6889 -189.135 -105.17 48.856 -7.41084 142.823 GPRESSURE: 113720 6.78764 -118.537 46.0936 -119.334 -175.026 -179.377 104.692 68.79 213.683 PRESSAVG: 113720 28.5535 -21.6496 -56.2721 72.6813 -78.1228 -164.365 -36.8568 -139.631 151.568 GPRESSAVG: 113720 26.6238 -11.7453 -59.2678 70.1336 -79.4269 -168.547 -39.7899 -126.53 154.336 TIMING: 113720 CPU: 344.355, 0.00291203/step Wall: 344.355, 0.00291203/step, 0.312461 hours remaining, 204.925781 MB of memory in use. ENERGY: 113720 724.4896 2098.9971 1977.7556 100.2276 -206259.7720 17711.4746 114.6382 0.0000 34327.6321 -149204.5571 299.7917 -183532.1892 -149101.9840 298.0331 -20.0391 15.1480 555645.8992 33.9997 33.8443 PRESSURE: 113760 -352.534 -326.392 51.0682 -239.995 -274.007 -94.1304 89.6152 63.8619 170.695 GPRESSURE: 113760 -274.759 -317.536 33.4653 -213.8 -222.973 -47.2658 24.1293 28.8367 153.165 PRESSAVG: 113760 -118.028 -229.16 26.2053 -122.201 -81.0381 -187.199 38.9866 -50.5706 215.244 GPRESSAVG: 113760 -118.336 -235.34 28.5587 -122.065 -78.8152 -178.025 43.3415 -58.6241 213.285 TIMING: 113760 CPU: 344.471, 0.00291204/step Wall: 344.471, 0.00291204/step, 0.312429 hours remaining, 204.925781 MB of memory in use. ENERGY: 113760 783.7563 2033.6555 1988.4436 111.7057 -205956.4657 17580.5721 117.2730 0.0000 34121.5991 -149219.4603 297.9924 -183341.0594 -149121.1373 298.3858 -151.9488 -114.8556 556008.3157 5.3927 5.3779 PRESSURE: 113800 -30.9398 -8.89385 -37.6032 28.8307 -43.5162 -17.5742 -8.26578 176.683 -31.6994 GPRESSURE: 113800 13.8698 50.5979 -68.5914 -77.9786 -69.0371 -26.7639 1.01599 197.711 50.8031 PRESSAVG: 113800 -100.723 -110.089 -61.5912 -40.0313 -79.73 -88.5149 -19.5406 104.802 91.3141 GPRESSAVG: 113800 -96.8089 -107.169 -64.665 -45.4294 -85.4423 -92.7263 -16.2938 105.997 93.8211 TIMING: 113800 CPU: 344.588, 0.00292092/step Wall: 344.588, 0.00292092/step, 0.31335 hours remaining, 204.925781 MB of memory in use. ENERGY: 113800 747.3835 2058.8632 1980.9063 123.9476 -206202.0907 17779.9853 116.3877 0.0000 34111.7946 -149282.8223 297.9068 -183394.6170 -149191.8653 298.4434 -35.3851 -1.4547 556044.7262 -29.7129 -29.4767 PRESSURE: 113840 -253.804 64.9927 107.315 35.2557 6.11035 128.259 74.2793 259.88 -74.8998 GPRESSURE: 113840 -248.414 30.9748 106.704 12.7014 59.1577 32.1534 133.164 284.379 -20.7583 PRESSAVG: 113840 -8.1626 -35.05 71.7273 -40.2032 -23.5242 -20.5164 68.7119 136.507 107.869 GPRESSAVG: 113840 -13.7074 -39.1373 73.1685 -35.3542 -15.7388 -24.2042 63.815 132.287 105.075 TIMING: 113840 CPU: 344.706, 0.00294926/step Wall: 344.706, 0.00294926/step, 0.316357 hours remaining, 204.925781 MB of memory in use. ENERGY: 113840 744.2649 2095.5411 1966.1870 106.7733 -206226.3355 17738.8328 108.2427 0.0000 34306.9267 -149159.5672 299.6109 -183466.4938 -149060.2222 299.2467 -107.5310 -70.0049 556213.4381 25.3940 25.2098 PRESSURE: 113880 -222.378 -55.8714 -63.8183 -89.2616 143.128 -16.6574 -71.5643 81.7491 157.03 GPRESSURE: 113880 -198.732 -68.0521 -61.0446 -167.195 165.285 -21.1164 -110.125 119.703 224.402 PRESSAVG: 113880 -106.779 19.4874 -117.91 -15.7639 -15.2213 88.0228 -147.645 210.015 -21.2614 GPRESSAVG: 113880 -102.952 20.1322 -122.362 -19.5726 -16.7581 80.6835 -146.197 210.541 -21.8475 TIMING: 113880 CPU: 344.824, 0.00294894/step Wall: 344.824, 0.00294894/step, 0.31629 hours remaining, 204.925781 MB of memory in use. ENERGY: 113880 722.7497 2082.3669 1990.7584 105.3247 -206376.8476 17780.1558 119.6521 0.0000 34389.3141 -149186.5259 300.3304 -183575.8400 -149096.1770 300.0160 25.9267 63.6516 556155.1028 -47.7538 -47.1859 PRESSURE: 113920 -301.746 188.038 -188.167 197.652 -9.59302 -111.757 -116.51 -82.8706 -202.518 GPRESSURE: 113920 -297.993 151.065 -238.8 194.189 68.8274 -206.4 -114.522 -25.6731 -179.058 PRESSAVG: 113920 -193.067 -36.107 -59.2098 -40.0394 54.6573 -25.1556 -19.2092 32.9369 48.1436 GPRESSAVG: 113920 -195.839 -34.4279 -58.2203 -27.708 52.6247 -21.7029 -21.3082 48.4611 52.2844 TIMING: 113920 CPU: 344.942, 0.00294766/step Wall: 344.942, 0.00294766/step, 0.31612 hours remaining, 204.925781 MB of memory in use. ENERGY: 113920 772.4253 2069.5912 1986.8599 123.9583 -206173.1517 17644.9041 115.4252 0.0000 34361.0310 -149098.9568 300.0834 -183459.9878 -149015.2278 299.3852 -171.2856 -136.0744 556805.5573 -30.0885 -30.3099 PRESSURE: 113960 26.9723 -54.7663 -88.9932 -114.432 -63.9878 -108.611 -79.5956 -51.9473 99.2476 GPRESSURE: 113960 41.5457 -41.6328 -96.4386 -98.1153 2.50544 -108.796 -150.756 -52.3548 120.435 PRESSAVG: 113960 -74.743 -34.3909 -104.629 -63.0432 55.8876 38.0716 -52.0088 77.2275 45.8317 GPRESSAVG: 113960 -77.3488 -27.7464 -100.096 -73.769 58.042 50.0816 -54.7418 69.8519 47.3394 TIMING: 113960 CPU: 345.061, 0.00297373/step Wall: 345.061, 0.00297373/step, 0.318883 hours remaining, 204.925781 MB of memory in use. ENERGY: 113960 714.6495 2082.4829 1992.8664 115.4405 -206196.7740 17945.7420 105.6229 0.0000 34056.4096 -149183.5603 297.4231 -183239.9699 -149082.2845 299.2222 20.7440 54.8288 556447.7663 8.9921 9.3442 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 114000 -85.1097 -61.268 140.935 -184.969 -137.96 -260.113 140.083 -174.699 272.048 GPRESSURE: 114000 -90.47 -33.6077 49.8867 -163.168 -95.4018 -212.726 223.654 -126.583 333.796 PRESSAVG: 114000 -76.214 51.334 -9.63537 -40.9782 -153.517 -126.101 -10.7948 -52.3945 292.258 GPRESSAVG: 114000 -73.1002 41.6449 -16.6432 -42.9801 -156.16 -122.863 -3.79146 -59.1947 291.739 TIMING: 114000 CPU: 345.194, 0.00333818/step Wall: 345.194, 0.00333818/step, 0.357927 hours remaining, 204.925781 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: 114000 704.5795 2058.6539 2000.1625 114.1554 -205943.9684 17652.8508 121.4484 0.0000 34078.4027 -149213.7151 297.6152 -183292.1179 -149124.6496 298.6738 16.3262 49.3080 555944.0422 20.8426 20.8262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 PRESSURE: 114040 -78.3012 -6.9217 65.1958 -111.309 177.45 -15.5566 36.6406 110.848 328.173 GPRESSURE: 114040 -118.754 -38.0685 38.554 -65.8762 241.716 -31.0981 51.2721 51.6744 406.445 PRESSAVG: 114040 14.5756 43.5188 41.1856 -79.2535 -112.441 -214.421 23.6157 -112.008 165.879 GPRESSAVG: 114040 17.4302 52.6138 47.5135 -76.8936 -113.064 -219.759 27.6537 -109.645 164.046 TIMING: 114040 CPU: 345.314, 0.00300059/step Wall: 345.314, 0.00300059/step, 0.321696 hours remaining, 204.925781 MB of memory in use. ENERGY: 114040 749.2356 2047.7710 1987.6096 99.6444 -206284.4145 17793.7989 115.7154 0.0000 34274.0549 -149216.5846 299.3238 -183490.6395 -149114.8268 298.3883 142.4405 176.4688 554620.1777 22.6713 22.8041 PRESSURE: 114080 -396.98 -62.4352 -4.6393 -162.795 -106.675 -139.515 -12.0019 -59.1333 -178.401 GPRESSURE: 114080 -362.605 -26.6982 -28.4429 -168.508 -92.1559 -185.812 13.9094 2.50131 -120.281 PRESSAVG: 114080 -102.553 -42.0628 79.2919 -149.107 111.231 -156.254 70.9271 -45.2495 -0.785332 GPRESSAVG: 114080 -103.092 -41.1731 68.5904 -156.158 110.852 -159.709 66.5332 -38.9281 0.950393 TIMING: 114080 CPU: 345.43, 0.00290168/step Wall: 345.43, 0.00290168/step, 0.31106 hours remaining, 204.925781 MB of memory in use. ENERGY: 114080 710.1927 2014.2303 2005.4084 117.2417 -205798.4538 17410.4094 120.0260 0.0000 34301.4323 -149119.5130 299.5629 -183420.9452 -149023.7421 298.7485 -227.3523 -191.6807 556130.4712 2.6307 2.9036 PRESSURE: 114120 261.102 183.942 -138.082 140.754 -106.529 -130.758 -107.583 -99.8294 -3.17836 GPRESSURE: 114120 223.753 101.373 -214.082 99.6221 -4.66138 -95.4744 -101.398 -128.275 38.0068 PRESSAVG: 114120 -49.1619 62.0771 -82.8998 -8.27242 -83.2523 -60.3207 -85.5517 -4.46973 62.964 GPRESSAVG: 114120 -52.5111 57.1796 -78.2973 6.41624 -78.2982 -61.9788 -84.3453 -14.1017 60.3572 TIMING: 114120 CPU: 345.547, 0.00291355/step Wall: 345.547, 0.00291355/step, 0.3123 hours remaining, 204.925781 MB of memory in use. ENERGY: 114120 715.6927 2087.4982 1968.5210 125.2063 -206070.2477 17805.2692 114.2749 0.0000 34111.2740 -149142.5114 297.9022 -183253.7854 -149048.6690 298.1867 50.4649 85.6996 554921.1477 -23.1501 -23.4840 PRESSURE: 114160 -303.81 19.8959 -12.9644 0.689249 19.3404 197.889 66.958 158.982 73.4076 GPRESSURE: 114160 -239.096 33.9579 34.3075 -34.433 17.9332 124.29 66.1931 140.811 101.122 PRESSAVG: 114160 136.394 43.7782 -51.5058 14.7789 -13.818 32.5504 -6.22384 20.0878 -60.8573 GPRESSAVG: 114160 139.059 40.0352 -46.8518 8.62151 -15.217 35.6832 -22.1134 20.3431 -60.4302 TIMING: 114160 CPU: 345.663, 0.0028939/step Wall: 345.663, 0.0028939/step, 0.310162 hours remaining, 204.925781 MB of memory in use. ENERGY: 114160 765.3234 2065.3758 2001.9359 111.6737 -206127.9537 17732.7044 114.2670 0.0000 34210.1648 -149126.5087 298.7659 -183336.6735 -149026.2269 298.3195 -70.3540 -40.0136 554908.5151 20.5728 21.1372 PRESSURE: 114200 89.6303 169.492 -177.229 165.482 271.462 52.248 -50.9946 60.6469 166.074 GPRESSURE: 114200 139.544 175.647 -187.841 129.451 327.291 70.2207 19.8565 9.80509 152.557 PRESSAVG: 114200 -89.4631 -42.661 -70.2326 -59.6695 -31.9963 50.0517 47.9629 24.061 135.863 GPRESSAVG: 114200 -89.3777 -41.1353 -63.16 -57.8163 -32.1697 47.6774 57.1832 17.9173 134.963 TIMING: 114200 CPU: 345.78, 0.00291948/step Wall: 345.78, 0.00291949/step, 0.312872 hours remaining, 204.925781 MB of memory in use. ENERGY: 114200 723.4926 2077.7839 2014.7002 109.1170 -206210.1511 18047.2716 110.4719 0.0000 34078.2782 -149049.0356 297.6141 -183127.3138 -148960.7260 300.1530 175.7221 206.4644 554386.2606 4.8012 4.4717 PRESSURE: 114240 176.317 -73.8215 -116.174 -25.2766 108.374 12.7877 -68.9429 81.8235 -27.402 GPRESSURE: 114240 203.58 -59.911 -87.3714 -84.2525 176.221 45.6268 -84.8535 146.103 -30.869 PRESSAVG: 114240 26.2707 31.6486 -94.5995 51.9841 -74.0195 -13.6745 -8.58946 22.6459 7.90297 GPRESSAVG: 114240 21.2612 26.5221 -106.702 54.41 -72.6172 -13.2738 0.314248 32.4502 12.194 TIMING: 114240 CPU: 345.895, 0.00287822/step Wall: 345.895, 0.00287821/step, 0.308417 hours remaining, 204.925781 MB of memory in use. ENERGY: 114240 741.5821 2086.7711 2014.5817 108.5010 -206116.9741 17813.4800 119.9896 0.0000 34176.4782 -149055.5906 298.4717 -183232.0688 -148967.5295 299.0390 85.7629 116.3107 555014.3442 -13.2820 -13.0540 PRESSURE: 114280 173.192 81.8759 -64.1416 164.964 51.0253 -52.5503 -23.6922 37.0192 -52.0931 GPRESSURE: 114280 196.326 25.8671 -86.3983 189.474 73.9717 1.09488 -24.3957 -0.339289 -2.30793 PRESSAVG: 114280 140.514 78.5735 -32.5085 156.222 -7.73225 10.1616 18.4459 97.8964 -87.3207 GPRESSAVG: 114280 147.346 86.0233 -22.1306 148.66 -12.6453 5.96981 9.23814 91.5932 -90.4153 TIMING: 114280 CPU: 346.01, 0.00287647/step Wall: 346.01, 0.00287647/step, 0.308198 hours remaining, 204.925781 MB of memory in use. ENERGY: 114280 755.5821 2048.4695 1975.8964 126.5863 -206268.8298 17939.6573 120.7706 0.0000 34248.8946 -149052.9731 299.1041 -183301.8677 -148955.8146 298.8205 57.3746 89.3298 555376.9151 15.1536 14.7619 PRESSURE: 114320 102.128 -97.1008 -13.3909 -34.7944 511.979 110.498 1.23348 216.953 6.86254 GPRESSURE: 114320 113.225 -49.0076 7.64822 -57.1836 591.717 129.751 -14.45 233.797 27.7748 PRESSAVG: 114320 -20.6382 -28.1408 41.3142 33.3649 128.06 25.783 49.976 110.337 -85.1732 GPRESSAVG: 114320 -25.7617 -27.4344 37.4723 34.8339 131.508 30.7155 53.4888 113.855 -82.8763 TIMING: 114320 CPU: 346.125, 0.00288948/step Wall: 346.125, 0.00288948/step, 0.30956 hours remaining, 204.925781 MB of memory in use. ENERGY: 114320 726.5441 2079.4683 1966.6509 121.6308 -206557.2825 18120.4171 120.0915 0.0000 34382.2113 -149040.2686 300.2684 -183422.4799 -148934.4014 299.1561 206.9900 244.2390 554856.0709 7.4161 7.6234 PRESSURE: 114360 158.373 -37.0897 98.7908 24.2209 104.067 -25.1436 122.115 59.5173 -2.18677 GPRESSURE: 114360 204.046 -13.069 68.6002 30.0896 100.391 -18.0292 199.444 0.369621 47.3188 PRESSAVG: 114360 -28.9827 18.4496 12.9777 72.4635 50.5398 8.56628 32.4918 105.684 8.31717 GPRESSAVG: 114360 -25.7261 22.6992 20.0209 72.7453 44.3904 0.0346299 27.3107 103.699 10.6008 TIMING: 114360 CPU: 346.241, 0.00289162/step Wall: 346.241, 0.00289162/step, 0.309757 hours remaining, 204.925781 MB of memory in use. ENERGY: 114360 719.9116 2132.2998 1991.3984 125.0751 -206270.0564 18077.4594 122.0753 0.0000 34058.5761 -149043.2607 297.4420 -183101.8368 -148952.6427 299.7424 86.7513 117.2519 555378.2510 9.9581 9.7550 PRESSURE: 114400 -154.833 -7.45574 112.536 25.9144 -281.577 -24.3825 148.785 -46.97 -29.8085 GPRESSURE: 114400 -78.2712 39.8232 72.9702 24.4937 -241.03 -10.0487 151.889 -59.855 -39.0818 PRESSAVG: 114400 17.1746 -99.4162 80.3534 -48.1354 -33.3331 -61.481 112.853 -32.9822 -29.625 GPRESSAVG: 114400 17.4276 -105.429 84.2375 -47.5847 -27.6823 -69.231 119.543 -29.6554 -34.7745 TIMING: 114400 CPU: 346.358, 0.00292717/step Wall: 346.358, 0.00292717/step, 0.313532 hours remaining, 204.925781 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: 114400 704.7672 2037.8773 1987.4425 112.5816 -205788.4735 17441.3053 117.0850 0.0000 34329.1980 -149058.2165 299.8054 -183387.4145 -148961.2407 299.3888 -155.4060 -119.4609 556338.3692 -15.2612 -15.0097 PRESSURE: 114440 175.77 60.4368 -97.2592 78.7064 -163.581 202.02 -82.0221 86.3935 25.3618 GPRESSURE: 114440 231.922 2.66523 -95.4294 64.3932 -93.0657 164.119 -49.4003 49.2765 -17.5578 PRESSAVG: 114440 71.1666 -31.6389 -23.6521 -3.39692 35.7233 53.1622 1.87609 -37.1912 -25.215 GPRESSAVG: 114440 72.7764 -16.9511 -31.9054 -5.75292 33.262 57.4034 2.75481 -30.5187 -25.0638 TIMING: 114440 CPU: 346.475, 0.00293342/step Wall: 346.475, 0.00293342/step, 0.31417 hours remaining, 204.925781 MB of memory in use. ENERGY: 114440 775.1484 2065.7816 1995.1323 117.2005 -205760.1686 17569.6025 112.2534 0.0000 34083.5393 -149041.5106 297.6600 -183125.0500 -148938.6894 298.4973 12.5169 40.4327 555609.7749 27.2250 26.9915 PRESSURE: 114480 48.7611 13.5109 -6.60395 45.3237 342.948 159.986 -53.174 60.8746 215.565 GPRESSURE: 114480 49.167 -61.9256 43.6527 43.4855 389.562 129.23 -130.73 15.6138 258.334 PRESSAVG: 114480 46.6305 -46.3809 -52.6951 -30.1927 -19.4398 64.7096 -86.734 -33.0248 72.0643 GPRESSAVG: 114480 41.7097 -55.5642 -54.3334 -30.773 -17.0564 66.3118 -93.4837 -40.5592 75.4921 TIMING: 114480 CPU: 346.592, 0.00290271/step Wall: 346.592, 0.00290271/step, 0.310848 hours remaining, 204.925781 MB of memory in use. ENERGY: 114480 759.9312 2048.0204 1986.8931 121.6988 -206216.4799 17914.8625 101.9712 0.0000 34187.0051 -149096.0976 298.5636 -183283.1027 -149000.1778 297.8807 202.4244 232.3543 555485.0982 33.0850 33.3818 PRESSURE: 114520 129.577 -37.9842 173.153 -45.1943 -55.6437 -97.3917 113.379 -193.028 -76.4395 GPRESSURE: 114520 128.51 -15.0444 75.4906 -84.247 -1.30587 -78.9578 166.998 -192.926 -44.0886 PRESSAVG: 114520 4.88463 39.768 -25.3621 62.4513 54.7103 14.9748 -69.3714 -82.702 -111.863 GPRESSAVG: 114520 2.54662 37.7019 -27.6962 65.9969 58.5857 27.0218 -57.9109 -86.0606 -112.149 TIMING: 114520 CPU: 346.708, 0.00291118/step Wall: 346.708, 0.00291118/step, 0.311723 hours remaining, 204.925781 MB of memory in use. ENERGY: 114520 771.7710 2099.7261 1966.3175 109.8090 -206270.2025 17883.7369 109.6329 0.0000 34206.8126 -149122.3965 298.7366 -183329.2091 -149026.6720 298.2051 -0.8354 27.7053 556110.5850 -17.4227 -17.0056 PRESSURE: 114560 -158.478 -80.3721 21.5325 -88.2904 -113.936 -64.8373 1.68658 -73.1947 -24.0887 GPRESSURE: 114560 -115.144 -129.652 40.9608 -39.3764 -91.8061 -28.1439 -26.0395 -64.1842 7.12185 PRESSAVG: 114560 9.93338 86.3515 117.894 80.55 37.2752 6.51805 71.736 -48.2016 -21.2861 GPRESSAVG: 114560 13.4677 78.7956 121.657 81.3832 34.1063 1.39547 69.4901 -46.1686 -22.3439 TIMING: 114560 CPU: 346.825, 0.00291346/step Wall: 346.825, 0.00291347/step, 0.311935 hours remaining, 204.925781 MB of memory in use. ENERGY: 114560 753.9720 2045.7170 1982.9937 117.8664 -205995.6613 17633.5250 116.5543 0.0000 34174.4346 -149170.5983 298.4538 -183345.0329 -149072.2983 298.3347 -98.8342 -66.6094 556076.5823 8.6409 8.4101 PRESSURE: 114600 -91.5567 182.581 -88.4905 193.939 -145.314 47.4985 -16.4872 47.1757 142.789 GPRESSURE: 114600 -147.917 208.109 -152.19 225.436 -50.4602 48.2986 -25.578 72.6666 198.96 PRESSAVG: 114600 -8.1706 -29.0522 4.69451 -28.6344 -79.2577 -58.9996 34.7907 -42.381 84.7081 GPRESSAVG: 114600 -6.39505 -21.4147 4.61781 -25.4215 -81.1297 -65.4026 16.7283 -38.9034 85.8038 TIMING: 114600 CPU: 346.94, 0.00289615/step Wall: 346.94, 0.00289615/step, 0.310049 hours remaining, 204.925781 MB of memory in use. ENERGY: 114600 745.4085 2109.3591 1987.2732 121.1327 -206393.1348 17823.1721 122.7974 0.0000 34334.4644 -149149.5274 299.8514 -183483.9918 -149050.9613 298.5899 -31.3605 0.1943 555391.0852 -0.9067 -0.5736 PRESSURE: 114640 -173.108 -56.2573 -53.2909 -11.3278 -101.914 109.084 65.0377 29.7332 -52.2297 GPRESSURE: 114640 -81.1441 -161.048 -66.367 -70.6221 -56.237 109.008 30.9403 61.8406 -82.4119 PRESSAVG: 114640 -22.3744 42.3601 -38.5903 69.805 -26.7648 41.4418 55.217 9.63299 11.0492 GPRESSAVG: 114640 -22.8712 36.1484 -46.1771 64.4465 -26.0719 42.8887 78.1144 15.2355 11.8978 TIMING: 114640 CPU: 347.057, 0.00291447/step Wall: 347.057, 0.00291447/step, 0.311978 hours remaining, 204.925781 MB of memory in use. ENERGY: 114640 764.7351 2050.3147 1990.5995 113.6403 -206064.4851 17663.9487 114.8740 0.0000 34161.7924 -149204.5804 298.3434 -183366.3728 -149107.5228 298.3685 -109.0841 -73.2643 555637.9201 -12.6967 -12.3484 PRESSURE: 114680 -106.216 -109.863 -164.565 -23.7368 160.403 41.8783 -47.4113 56.2778 -14.763 GPRESSURE: 114680 -53.4584 -109.667 -128.501 13.3669 191.321 106.011 -145.788 20.3447 0.777923 PRESSAVG: 114680 144.807 -99.0447 -142.416 -33.5886 -62.766 50.1934 -30.28 2.02487 -25.0785 GPRESSAVG: 114680 143.858 -99.7554 -136.475 -33.7987 -58.9285 58.0517 -43.3471 -8.03606 -28.2964 TIMING: 114680 CPU: 347.172, 0.00287032/step Wall: 347.172, 0.00287032/step, 0.30722 hours remaining, 204.925781 MB of memory in use. ENERGY: 114680 763.6224 2051.8415 1974.2991 110.2172 -206340.5557 17906.0133 122.3251 0.0000 34164.0934 -149248.1436 298.3635 -183412.2370 -149157.9886 298.8179 13.1411 46.2135 556498.8716 18.9876 18.8777 PRESSURE: 114720 -165.606 -196.128 -141.898 -85.1332 -55.5708 154.515 -12.2855 263.119 -276.605 GPRESSURE: 114720 -97.4627 -315.898 -141.245 -83.9233 -46.073 165.136 -25.0474 210.055 -253.55 PRESSAVG: 114720 12.0517 -78.8653 -127.972 23.2316 60.6478 -31.7289 -3.42723 33.2092 -163.357 GPRESSAVG: 114720 6.64574 -77.1732 -123.237 24.6852 60.9981 -35.1787 -0.638586 31.2505 -158.837 TIMING: 114720 CPU: 347.288, 0.00291256/step Wall: 347.288, 0.00291256/step, 0.311708 hours remaining, 204.925781 MB of memory in use. ENERGY: 114720 753.6892 2026.3144 1980.2037 117.3281 -205965.6053 17674.7849 122.0454 0.0000 33998.8036 -149292.4360 296.9200 -183291.2396 -149199.4224 297.8397 -165.9274 -132.3619 556273.7975 -30.2193 -30.3976 PRESSURE: 114760 -144.814 18.8872 -198.11 39.7963 43.7954 -27.5805 -83.556 87.8364 -154.804 GPRESSURE: 114760 -104.519 4.03446 -187.019 -27.3021 24.5452 -21.4272 -114.67 150.97 -71.4244 PRESSAVG: 114760 -20.5851 -46.4621 -171.529 19.7147 50.4607 -61.6263 -40.2686 47.7905 8.27991 GPRESSAVG: 114760 -17.9337 -41.3731 -182.757 19.2116 46.1261 -63.9883 -37.2144 49.822 11.3864 TIMING: 114760 CPU: 347.406, 0.0029479/step Wall: 347.406, 0.0029479/step, 0.315459 hours remaining, 204.925781 MB of memory in use. ENERGY: 114760 700.2172 2060.6024 1989.9239 111.4062 -206086.5803 17614.2267 111.1311 0.0000 34245.9147 -149253.1582 299.0781 -183499.0729 -149157.5886 298.6818 -85.2742 -50.4659 556321.4438 12.7185 13.1929 PRESSURE: 114800 162.17 45.8495 -273.609 42.4985 89.91 -82.151 -202.258 142.713 -190.386 GPRESSURE: 114800 230.6 9.74074 -285.468 175.361 142.429 -29.0123 -76.3048 119.868 -213.298 PRESSAVG: 114800 51.8926 17.1363 -154.726 27.4867 -16.3207 -61.0857 -56.3195 104.661 -30.2991 GPRESSAVG: 114800 54.9014 15.1835 -145.968 40.0339 -15.4234 -58.0115 -52.6459 108.843 -35.4287 TIMING: 114800 CPU: 347.522, 0.00288927/step Wall: 347.522, 0.00288927/step, 0.309152 hours remaining, 204.925781 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: 114800 766.5516 2103.2595 1997.1027 120.0398 -206491.3607 17877.5530 112.1136 0.0000 34210.3608 -149304.3797 298.7676 -183514.7405 -149199.1815 298.8281 20.5646 53.2440 554058.8980 1.7576 1.3498 PRESSURE: 114840 -11.2772 -98.0607 8.67881 -141.187 -155.001 -78.2424 28.5542 118.804 -235.156 GPRESSURE: 114840 6.21659 -103.237 -42.731 -172.767 -117.474 -23.7092 124.018 146.42 -185.074 PRESSAVG: 114840 19.8973 26.3201 -34.4346 -10.4963 -12.3619 -184.431 -3.27094 41.0741 -118.14 GPRESSAVG: 114840 23.8354 19.3352 -39.9769 -14.3621 -14.0574 -182.995 -4.89421 38.6617 -118.822 TIMING: 114840 CPU: 347.637, 0.00286959/step Wall: 347.637, 0.00286959/step, 0.307014 hours remaining, 204.925781 MB of memory in use. ENERGY: 114840 777.2775 2077.5851 1985.4786 115.4263 -206123.1808 17692.9390 116.7035 0.0000 34051.0433 -149306.7276 297.3762 -183357.7709 -149208.1291 298.8335 -133.8114 -98.7769 555269.7117 -36.8682 -36.3481 PRESSURE: 114880 -113.509 89.0248 -86.6922 25.8164 -95.742 -15.3582 -84.2731 75.8232 29.4942 GPRESSURE: 114880 -79.2937 81.1843 -102.686 -60.5644 -24.5401 -128.156 -28.5202 82.3324 30.7238 PRESSAVG: 114880 -14.7273 30.8911 -85.763 -21.0298 -46.3338 -88.4283 -71.4294 52.7247 56.8161 GPRESSAVG: 114880 -19.9392 33.5148 -75.3088 -12.7307 -42.9296 -89.926 -80.7763 51.7379 58.4285 TIMING: 114880 CPU: 347.751, 0.00287265/step Wall: 347.751, 0.00287265/step, 0.30731 hours remaining, 204.925781 MB of memory in use. ENERGY: 114880 769.6526 2061.0292 1967.9054 107.1847 -206241.2471 17821.1720 116.3707 0.0000 34178.0364 -149219.8961 298.4853 -183397.9325 -149130.0267 298.4321 -59.9191 -24.3700 556013.0081 -1.4150 -1.4801 PRESSURE: 114920 80.2266 188.163 -32.3998 99.9354 145.587 65.3575 -66.2729 79.2963 294.086 GPRESSURE: 114920 121.658 206.714 -12.828 102.07 176.46 128.006 -55.2157 78.9932 326.834 PRESSAVG: 114920 -71.4474 -7.0034 -7.58872 -82.0957 143.467 5.78105 -27.7282 56.5402 -101.203 GPRESSAVG: 114920 -72.5348 -8.11758 -13.4495 -96.6127 137.5 8.39046 -27.6751 52.591 -95.6488 TIMING: 114920 CPU: 347.867, 0.00288573/step Wall: 347.867, 0.00288573/step, 0.308677 hours remaining, 204.925781 MB of memory in use. ENERGY: 114920 758.1310 2078.5736 1971.4966 120.0260 -206271.4934 17959.2404 132.1812 0.0000 34093.1630 -149158.6816 297.7441 -183251.8447 -149063.5741 298.6437 173.2996 208.3174 556137.4336 -9.7279 -10.2279 PRESSURE: 114960 29.9225 2.92742 -55.9313 -12.2772 97.6945 32.742 -47.6043 -47.4714 -79.2866 GPRESSURE: 114960 34.0569 -13.1403 -96.8255 -26.69 171.224 -57.7952 -30.3996 18.8066 -56.4178 PRESSAVG: 114960 105.367 96.4716 -7.28669 33.1145 -89.9264 136.302 -20.0025 96.7885 18.6488 GPRESSAVG: 114960 109.226 92.562 2.46157 39.2756 -88.9887 132.215 -20.8627 93.8054 13.7142 TIMING: 114960 CPU: 347.984, 0.00291897/step Wall: 347.984, 0.00291898/step, 0.312201 hours remaining, 204.925781 MB of memory in use. ENERGY: 114960 746.3019 2094.2695 1994.8462 110.7527 -206331.2102 17825.7663 122.0481 0.0000 34291.9996 -149145.2260 299.4806 -183437.2255 -149045.4174 298.0398 16.1101 49.6209 556133.4695 11.3632 11.3172 PRESSURE: 115000 -266.094 -17.807 -41.2586 33.7611 67.0515 46.7157 4.30581 -52.8171 103.441 GPRESSURE: 115000 -183.211 -64.4489 -56.7063 72.965 133.566 -43.2368 67.7212 -8.33945 61.2166 PRESSAVG: 115000 -120.706 -144.244 3.06754 -128.796 60.1946 77.7311 23.0657 -16.7961 -60.7142 GPRESSAVG: 115000 -124.224 -136.986 -4.01918 -132.748 67.1726 78.1789 15.4239 -11.3354 -63.8998 TIMING: 115000 CPU: 348.101, 0.00293453/step Wall: 348.101, 0.00293452/step, 0.313831 hours remaining, 204.925781 MB of memory in use. ENERGY: 115000 743.9406 2087.7268 1967.5490 128.2826 -205993.5047 17688.1741 117.6648 0.0000 34185.7586 -149074.4083 298.5527 -183260.1668 -148980.6091 298.4193 -31.8671 3.8570 556307.2051 -40.4086 -40.3169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE Equilibration.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: 115040 30.0469 -136.567 -80.4678 -5.06084 -204.622 -94.5773 11.3491 -230.459 254.364 GPRESSURE: 115040 18.293 -108.012 -47.9427 -90.8311 -116.313 -45.9831 -0.664042 -277.963 272.417 PRESSAVG: 115040 -19.2065 21.2962 17.0087 124.591 27.2163 59.0397 104.246 -67.3106 120.056 GPRESSAVG: 115040 -13.3923 27.0311 13.5454 113.136 25.2654 59.3545 114.619 -63.4934 115.714 TIMING: 115040 CPU: 348.328, 0.00567819/step Wall: 348.328, 0.00567819/step, 0.607188 hours remaining, 204.988281 MB of memory in use. ENERGY: 115040 725.8426 2151.2870 1976.6791 117.6030 -205989.5398 17801.9539 121.4792 0.0000 33997.6659 -149097.0289 296.9101 -183094.6948 -149008.0449 298.2405 26.5964 58.1324 556982.4746 42.6887 42.5291 PRESSURE: 115080 29.4197 -47.9815 -84.3207 68.7429 -220.783 154.767 4.56966 -55.358 -49.4663 GPRESSURE: 115080 76.8034 -16.3738 -80.9628 101.81 -167.056 159.094 36.3053 -76.0225 -51.7211 PRESSAVG: 115080 -17.2155 -172.723 -10.0192 -38.016 -146.355 -18.379 80.577 -184.66 61.1518 GPRESSAVG: 115080 -24.0201 -175.129 -9.44121 -24.971 -146.54 -22.8677 82.3006 -185.296 67.2777 TIMING: 115080 CPU: 348.444, 0.00290494/step Wall: 348.444, 0.00290494/step, 0.310602 hours remaining, 204.988281 MB of memory in use. ENERGY: 115080 708.7815 2141.0917 2026.0503 119.7558 -205974.8237 17605.8483 122.4403 0.0000 34041.7805 -149209.0753 297.2953 -183250.8557 -149114.9165 298.8703 -80.2765 -47.3245 557196.7053 -34.1396 -34.4273 PRESSURE: 115120 208.663 87.4234 97.244 156.7 46.489 208.495 111.443 3.10509 163.575 GPRESSURE: 115120 206.815 49.0222 159.745 246.05 82.5251 155.624 68.8073 -1.84655 228.269 PRESSAVG: 115120 6.5971 -3.0128 16.6782 85.3033 1.77731 146.382 69.3496 -65.6928 50.1096 GPRESSAVG: 115120 13.4556 -0.694429 15.3205 83.2688 -9.86683 148.856 71.4083 -69.6523 55.138 TIMING: 115120 CPU: 348.561, 0.00292726/step Wall: 348.561, 0.00292726/step, 0.312956 hours remaining, 204.988281 MB of memory in use. ENERGY: 115120 747.6033 2058.2086 1991.9022 122.9328 -206293.0203 17917.2996 122.5201 0.0000 34162.7241 -149169.8295 298.3516 -183332.5536 -149072.9528 297.7599 139.5756 172.5364 556815.8677 19.4947 19.5756 PRESSURE: 115160 -27.6565 9.62142 -190.573 21.2494 -122.183 65.1822 -228.132 -2.69545 24.9908 GPRESSURE: 115160 -78.3951 -16.3082 -223.848 -6.04674 1.74557 45.4648 -195.832 24.522 52.2101 PRESSAVG: 115160 90.2961 -18.5963 66.1652 23.0738 -117.454 135.646 52.33 1.86486 36.2957 GPRESSAVG: 115160 83.0965 -18.4789 70.7794 22.0683 -107.143 140.826 52.2875 7.1383 33.2753 TIMING: 115160 CPU: 348.678, 0.00292352/step Wall: 348.678, 0.00292352/step, 0.312524 hours remaining, 204.988281 MB of memory in use. ENERGY: 115160 733.1573 2064.3033 1968.2146 115.7289 -206118.8265 17934.3579 120.5042 0.0000 34079.2270 -149103.3333 297.6224 -183182.5603 -148999.8033 298.1297 -41.6163 -8.1465 557843.8403 3.0460 3.0763 PRESSURE: 115200 -278.276 -38.6739 -11.7053 -60.8807 -607.009 -133.663 -27.7471 -27.9098 -203.247 GPRESSURE: 115200 -235.004 -43.941 42.6386 -66.806 -597.877 -89.9163 -66.9337 -24.2716 -170.217 PRESSAVG: 115200 82.811 -112.711 -31.5856 -112.413 -148.944 8.07407 -57.9748 30.8508 -12.3917 GPRESSAVG: 115200 85.1043 -121.96 -31.5587 -109.209 -154.698 6.64869 -60.8148 26.7095 -9.89461 TIMING: 115200 CPU: 348.794, 0.00288204/step Wall: 348.794, 0.00288204/step, 0.308058 hours remaining, 204.988281 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: 115200 711.8289 2056.0220 1960.9161 122.7770 -205857.4904 17528.5293 121.0153 0.0000 34271.2455 -149085.1563 299.2993 -183356.4017 -148986.5698 298.3188 -362.8440 -334.3659 559143.3132 -26.1747 -26.4961 PRESSURE: 115240 -29.5805 -48.8268 -51.9083 -135.548 -258.751 -124.162 -83.8899 44.1848 -468.914 GPRESSURE: 115240 -44.2421 -70.7804 -72.7117 -110.678 -210.584 -86.2789 -5.1654 -3.84252 -417.293 PRESSAVG: 115240 149.775 -0.622783 -40.4099 -56.2538 -221.52 -148.866 -68.5742 1.50808 -34.9261 GPRESSAVG: 115240 144.699 7.41716 -46.3001 -61.5288 -217.098 -153.613 -61.6121 1.14844 -33.9903 TIMING: 115240 CPU: 348.909, 0.00287417/step Wall: 348.909, 0.00287417/step, 0.307185 hours remaining, 204.988281 MB of memory in use. ENERGY: 115240 713.7758 2113.6294 1978.9641 109.9098 -205971.7744 17692.2114 125.7099 0.0000 34151.4551 -149086.1190 298.2532 -183237.5741 -148990.6490 298.2351 -252.4149 -224.0395 558502.3610 -35.5573 -35.4633 PRESSURE: 115280 11.055 147.963 46.0741 31.1665 -36.7005 -236.478 34.1802 -67.502 -99.0985 GPRESSURE: 115280 59.4717 110.449 72.6164 -4.66371 -31.532 -249.572 12.2299 -36.5568 -51.3406 PRESSAVG: 115280 31.0796 -33.0616 11.4988 -143.402 -55.2764 -128.372 -8.71339 39.0709 26.4342 GPRESSAVG: 115280 32.59 -33.6168 6.05261 -147.995 -52.757 -120.555 -14.2132 39.811 21.4638 TIMING: 115280 CPU: 349.023, 0.00286922/step Wall: 349.023, 0.00286922/step, 0.306624 hours remaining, 204.988281 MB of memory in use. ENERGY: 115280 750.2997 2045.4964 2009.1954 118.8225 -206334.4788 17941.3041 124.3033 0.0000 34283.2403 -149061.8171 299.4041 -183345.0574 -148965.6971 298.8883 -41.5813 -7.8003 558051.7550 0.7458 0.4322 PRESSURE: 115320 90.0758 150.022 -49.6498 43.2451 -160.891 -309.788 4.79148 -133.443 -83.8378 GPRESSURE: 115320 111.183 159.339 -67.838 72.8191 -140.163 -295.255 55.0624 -96.0721 -31.3344 PRESSAVG: 115320 140.495 102.366 26.56 -5.61846 11.7931 -216.35 37.8459 -18.4821 -61.4121 GPRESSAVG: 115320 144.785 105.742 31.4009 5.29264 9.77424 -225.288 41.8148 -15.1481 -62.6248 TIMING: 115320 CPU: 349.139, 0.00288745/step Wall: 349.139, 0.00288745/step, 0.308541 hours remaining, 204.988281 MB of memory in use. ENERGY: 115320 737.5414 2047.4637 2023.7219 108.3278 -206194.9327 17783.2579 124.4405 0.0000 34277.1986 -149092.9809 299.3513 -183370.1795 -148992.3041 299.6739 -51.5509 -20.1048 558180.2541 30.2921 30.6449 PRESSURE: 115360 138.062 116.011 -168.527 87.137 -85.0651 -41.2041 -100.104 36.0067 -67.752 GPRESSURE: 115360 205.994 177.277 -270.348 84.2661 -22.702 -41.7259 -96.0409 0.969039 -95.9366 PRESSAVG: 115360 106.568 33.3105 -91.6585 -42.5241 -53.097 -210.69 -28.984 -92.7216 -7.32399 GPRESSAVG: 115360 103.651 29.5592 -84.9218 -49.3187 -52.3118 -213.033 -35.6708 -97.7547 -6.01952 TIMING: 115360 CPU: 349.255, 0.0029028/step Wall: 349.255, 0.0029028/step, 0.310149 hours remaining, 204.988281 MB of memory in use. ENERGY: 115360 741.9938 2058.7221 2003.2634 103.8704 -206499.9319 18011.5109 122.7406 0.0000 34334.4852 -149123.3456 299.8516 -183457.8308 -149032.0608 298.7539 -4.9184 29.1184 558394.9180 15.3823 15.1065 PRESSURE: 115400 -34.3704 -103.568 -69.6699 -74.6737 38.5138 -0.541819 55.465 -22.4563 -119.168 GPRESSURE: 115400 5.40999 -84.2794 -36.9003 -84.2426 63.7665 60.8803 29.4883 -12.7509 -90.6485 PRESSAVG: 115400 118.996 -96.0073 -85.8034 -91.9372 46.8284 -30.4563 23.2682 -3.10751 -293.202 GPRESSAVG: 115400 119.963 -92.7088 -88.0794 -84.9957 48.2675 -24.0993 26.2695 -1.8327 -294.058 TIMING: 115400 CPU: 349.37, 0.00286475/step Wall: 349.37, 0.00286475/step, 0.306051 hours remaining, 204.988281 MB of memory in use. ENERGY: 115400 738.1924 2112.3677 2023.5381 123.8502 -206566.5595 18064.4279 129.1144 0.0000 34174.1788 -149200.8900 298.4516 -183375.0688 -149104.0637 298.6253 -38.3415 -7.1573 558739.3253 -42.4595 -41.9428 PRESSURE: 115440 14.6421 -88.0989 62.5276 -46.0623 191.62 31.2444 88.6971 -68.9832 14.9122 GPRESSURE: 115440 27.1861 -81.301 72.0642 6.77853 229.297 5.92544 89.9703 -94.6151 68.624 PRESSAVG: 115440 -9.10931 -22.3817 -72.9423 8.17585 208.248 -9.0831 -3.45953 -64.3666 -34.9661 GPRESSAVG: 115440 -7.40429 -22.2907 -79.5307 3.83431 205.575 -14.4215 1.12233 -63.7061 -33.2526 TIMING: 115440 CPU: 349.485, 0.00289233/step Wall: 349.485, 0.00289233/step, 0.308965 hours remaining, 204.988281 MB of memory in use. ENERGY: 115440 722.8735 2102.5415 2005.0779 118.9635 -206702.6266 18215.1255 120.2384 0.0000 34207.1057 -149210.7006 298.7392 -183417.8063 -149104.1880 299.4940 73.7248 108.3691 558681.7260 54.7242 54.9726 PRESSURE: 115480 -14.4988 44.3591 1.7362 93.4717 8.3034 146.532 53.587 -32.7788 -426.726 GPRESSURE: 115480 -34.6966 92.1951 41.2292 118.797 86.7383 179.735 89.9373 -3.73716 -381.379 PRESSAVG: 115480 32.0668 -61.6271 -40.5458 -11.3175 107.73 135.013 -11.0547 -8.17651 -114.834 GPRESSAVG: 115480 30.1226 -60.7289 -38.0629 -12.3313 106.399 127.394 -11.3434 -3.45049 -112.676 TIMING: 115480 CPU: 349.601, 0.0028835/step Wall: 349.601, 0.0028835/step, 0.307989 hours remaining, 204.988281 MB of memory in use. ENERGY: 115480 745.6387 2110.2646 2008.8906 118.5671 -206529.6711 17954.5933 123.7030 0.0000 34257.9531 -149210.0607 299.1832 -183468.0138 -149110.3015 298.4718 -144.3071 -109.7790 558232.3106 8.3209 7.9484 PRESSURE: 115520 -205.785 44.6094 -96.0413 78.2918 -329.42 58.1192 -44.3175 -128.094 147.961 GPRESSURE: 115520 -192.615 20.4882 -103.763 18.1871 -273.622 83.3899 -22.58 -97.1901 181.651 PRESSAVG: 115520 131.87 13.9608 13.7779 51.5039 -15.9841 106.163 65.84 -88.5269 -54.0525 GPRESSAVG: 115520 134.626 15.9346 16.2124 51.8485 -17.3699 116.636 61.4265 -89.6031 -55.5699 TIMING: 115520 CPU: 349.716, 0.00289564/step Wall: 349.716, 0.00289564/step, 0.309255 hours remaining, 204.988281 MB of memory in use. ENERGY: 115520 698.4615 2005.4748 2008.3572 106.4358 -205997.3903 17666.0022 118.1618 0.0000 34152.7870 -149241.7100 298.2648 -183394.4969 -149141.7167 297.3100 -129.0816 -94.8622 557802.3086 20.6113 20.5620 PRESSURE: 115560 -69.9949 135.408 -33.3167 162.655 -117.194 161.883 7.36471 33.0972 135.294 GPRESSURE: 115560 6.7729 107.907 -75.4576 197.665 -42.1406 206.339 65.0737 16.5815 88.8322 PRESSAVG: 115560 -26.7974 15.3265 -31.0971 41.1805 -6.93488 84.0542 15.2675 -61.7457 59.7683 GPRESSAVG: 115560 -28.0116 14.4938 -30.1313 34.3817 -4.19984 75.7648 16.737 -60.7406 59.0107 TIMING: 115560 CPU: 349.832, 0.00289492/step Wall: 349.832, 0.00289492/step, 0.309145 hours remaining, 204.988281 MB of memory in use. ENERGY: 115560 758.4204 2063.4715 2030.8658 123.1758 -206138.0252 17777.2998 112.3217 0.0000 34092.2807 -149180.1895 297.7364 -183272.4702 -149080.4853 297.8886 -17.2982 17.8215 557533.8052 8.6787 8.9331 PRESSURE: 115600 -22.1955 148.71 6.18385 196.085 -181.966 -131.949 -5.03622 -185.811 -5.57961 GPRESSURE: 115600 -29.3335 196.981 0.706768 218.348 -143.149 -7.73066 -25.0334 -254.892 55.1341 PRESSAVG: 115600 95.8498 3.89281 -32.8927 38.8797 -102.541 0.777531 9.31895 -82.1709 26.0715 GPRESSAVG: 115600 93.1326 -12.2024 -40.0832 52.253 -102.125 12.1771 6.9397 -92.2665 28.3853 TIMING: 115600 CPU: 349.949, 0.00292939/step Wall: 349.949, 0.00292939/step, 0.312794 hours remaining, 204.988281 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: 115600 748.4906 2079.0299 2018.0075 113.9761 -206083.7574 17721.4543 120.5499 0.0000 34095.2762 -149186.9731 297.7625 -183282.2493 -149090.3928 298.5251 -69.9138 -39.1160 558543.0796 6.4600 6.4641 PRESSURE: 115640 -38.06 -20.3571 200.034 39.5158 -358.109 -42.7319 85.4299 -172.055 -72.126 GPRESSURE: 115640 12.5547 -9.03257 260.394 -13.4234 -300.741 -44.7089 24.973 -167.502 -82.9546 PRESSAVG: 115640 -45.7312 27.7373 77.8061 87.7498 -187.493 -20.5424 -1.46626 -114.488 140.678 GPRESSAVG: 115640 -31.2043 37.0274 82.4889 84.6465 -192.224 -27.5345 3.60051 -107.884 130.212 TIMING: 115640 CPU: 350.065, 0.00290191/step Wall: 350.065, 0.00290191/step, 0.309827 hours remaining, 204.988281 MB of memory in use. ENERGY: 115640 728.2704 2049.6709 2002.0674 97.7533 -205710.2216 17466.9215 125.4552 0.0000 34091.0495 -149149.0334 297.7256 -183240.0829 -149056.2535 298.8260 -156.0982 -123.7136 558708.1825 -30.8487 -31.0721 PRESSURE: 115680 56.6783 18.2931 -87.1949 58.6311 -149.678 123.574 -127.267 69.2441 110.618 GPRESSURE: 115680 78.5706 51.7559 7.86872 -32.323 -162.346 108.77 -201.765 157.282 210.662 PRESSAVG: 115680 -118.491 -1.35057 57.0901 52.1455 -98.4352 33.1295 -35.3447 -74.1861 112.159 GPRESSAVG: 115680 -133.288 3.11821 64.774 60.9626 -94.1487 41.581 -38.3241 -69.9712 122.229 TIMING: 115680 CPU: 350.181, 0.00288677/step Wall: 350.181, 0.00288677/step, 0.308179 hours remaining, 204.988281 MB of memory in use. ENERGY: 115680 732.9251 2061.8006 1982.6063 116.6799 -206386.1040 17931.6496 121.5673 0.0000 34248.6546 -149190.2206 299.1020 -183438.8752 -149094.0891 298.5364 5.8727 42.2954 556969.2550 -34.9225 -35.0692 PRESSURE: 115720 -104.52 177.595 -77.0267 191.208 -123.398 -57.3307 -43.1337 -46.9453 -338.412 GPRESSURE: 115720 -94.7673 223.881 -88.6261 50.9671 -35.0614 -17.0168 40.0778 -32.1117 -316.135 PRESSAVG: 115720 69.5854 27.8753 -74.944 42.3459 -82.5296 35.8718 -78.7732 17.1197 49.0329 GPRESSAVG: 115720 68.0852 20.5247 -79.9883 35.4795 -77.422 40.2464 -80.4273 7.48879 45.6471 TIMING: 115720 CPU: 350.299, 0.00294098/step Wall: 350.299, 0.00294098/step, 0.313933 hours remaining, 204.988281 MB of memory in use. ENERGY: 115720 761.7242 2077.2427 1997.2722 122.1464 -206106.5136 17656.9241 131.4180 0.0000 34178.5536 -149181.2323 298.4898 -183359.7859 -149078.2838 299.5959 -188.7767 -148.6546 557174.9408 12.0296 12.1034 PRESSURE: 115760 -178.72 64.2925 -52.2761 62.1637 -41.1795 -272.63 -2.99864 -185.233 -289.514 GPRESSURE: 115760 -152.79 38.8382 -62.2747 46.0753 -28.0053 -252.27 64.9528 -208.862 -224.963 PRESSAVG: 115760 -9.55809 15.9735 -0.0777929 22.682 132.377 -148.251 36.9382 -86.9701 -144.824 GPRESSAVG: 115760 -0.349736 22.2825 4.65106 18.0743 123.188 -156.562 32.3605 -78.2467 -145.099 TIMING: 115760 CPU: 350.416, 0.00293186/step Wall: 350.416, 0.00293186/step, 0.312927 hours remaining, 204.988281 MB of memory in use. ENERGY: 115760 757.0714 2128.2563 2007.6035 111.3965 -206156.5563 17613.5065 114.5468 0.0000 34288.1601 -149136.0153 299.4470 -183424.1753 -149036.8917 298.2629 -169.8047 -135.2527 557521.9279 -7.3348 -7.4202 PRESSURE: 115800 -79.5171 52.8054 -14.3873 84.9658 -80.9187 -74.9893 -0.197505 -10.3411 -147.413 GPRESSURE: 115800 -107.558 21.7069 -120.019 84.4037 41.7761 -80.1431 49.7918 6.87244 -127.49 PRESSAVG: 115800 -3.50027 78.5541 -39.7374 102.136 85.4983 -18.5092 2.39348 65.8642 -102.029 GPRESSAVG: 115800 -10.3962 76.6971 -46.1384 104.523 90.601 -23.967 4.48952 66.5266 -100.549 TIMING: 115800 CPU: 350.532, 0.00291426/step Wall: 350.532, 0.00291426/step, 0.311016 hours remaining, 204.988281 MB of memory in use. ENERGY: 115800 766.6338 2095.7330 2000.3084 104.2042 -206048.3067 17843.4556 113.0601 0.0000 34078.9422 -149045.9694 297.6199 -183124.9115 -148958.4179 299.8264 -102.6161 -64.4239 558196.7591 -6.6769 -6.7814 PRESSURE: 115840 59.1708 -100.075 -23.1171 -82.6538 -235.331 104.59 -26.9187 160.638 -22.2272 GPRESSURE: 115840 115.167 -28.6352 -76.2293 -56.8894 -208.01 141.973 -38.0471 154.533 3.16678 PRESSAVG: 115840 -52.3853 25.4564 10.1929 42.8586 67.399 63.4656 10.4838 121.413 22.0105 GPRESSAVG: 115840 -46.4443 31.9054 9.44383 43.0722 63.5953 68.3424 16.7622 116.705 19.7875 TIMING: 115840 CPU: 350.649, 0.00291154/step Wall: 350.649, 0.00291154/step, 0.310693 hours remaining, 204.988281 MB of memory in use. ENERGY: 115840 764.5133 2069.2618 2007.8092 116.0910 -206339.4029 17962.8991 126.8665 0.0000 34259.5505 -149032.4114 299.1972 -183291.9620 -148934.3861 298.9099 -66.1291 -29.8919 558134.2483 12.3414 12.3128 PRESSURE: 115880 -168.609 63.2532 -144.818 60.3007 -80.8447 -138.176 -123.946 -94.4937 49.0611 GPRESSURE: 115880 -142.886 54.3247 -176.863 33.4014 21.4157 -98.1661 -22.2196 -179.741 24.9577 PRESSAVG: 115880 -9.06516 -2.10825 -20.4248 5.73796 -71.2931 9.69441 -12.0777 43.8319 29.289 GPRESSAVG: 115880 -5.80588 -10.0961 -7.23213 9.91618 -70.3772 10.7961 -12.8798 44.5619 25.306 TIMING: 115880 CPU: 350.766, 0.00292662/step Wall: 350.766, 0.00292662/step, 0.312271 hours remaining, 204.988281 MB of memory in use. ENERGY: 115880 743.9755 2091.4597 2017.0129 126.6367 -206405.6131 17948.3820 118.6167 0.0000 34355.2204 -149004.3093 300.0327 -183359.5297 -148904.8402 299.2190 -66.7975 -32.1707 557843.9440 -17.0231 -16.9590 PRESSURE: 115920 118.632 -154.519 -30.4134 -165.976 88.383 41.7393 -4.50842 110.642 295.084 GPRESSURE: 115920 140.583 -113.631 -53.227 -187.77 145.128 -48.3455 -65.6441 110.408 316.167 PRESSAVG: 115920 -114.296 -43.4106 9.42062 -55.7455 29.9132 35.475 22.9243 92.3374 220.605 GPRESSAVG: 115920 -119.533 -40.7101 1.03399 -63.2556 28.7171 26.0988 21.2684 95.7311 226.657 TIMING: 115920 CPU: 350.881, 0.00287172/step Wall: 350.881, 0.00287172/step, 0.306381 hours remaining, 204.988281 MB of memory in use. ENERGY: 115920 708.2161 2109.3298 2024.5253 125.4739 -206595.2566 18102.6371 121.1360 0.0000 34435.7396 -148968.1989 300.7359 -183403.9385 -148880.0992 300.5502 167.3663 200.6261 558379.3596 45.4073 45.2805 PRESSURE: 115960 -462.348 -40.7804 217.014 4.6169 46.8134 -42.1237 204.372 -81.2146 -454.346 GPRESSURE: 115960 -412.855 -18.4976 271.911 -90.0804 77.8768 -25.0468 196.022 -6.79573 -431.07 PRESSAVG: 115960 -82.782 14.5579 13.1837 34.0747 15.5711 -69.8557 20.178 -45.8515 32.2859 GPRESSAVG: 115960 -81.5116 8.09096 9.88227 44.367 15.4819 -69.8765 23.1695 -41.5519 31.3502 TIMING: 115960 CPU: 350.999, 0.00295358/step Wall: 350.999, 0.00295358/step, 0.315082 hours remaining, 204.988281 MB of memory in use. ENERGY: 115960 734.1065 2140.8960 1993.6078 128.7108 -206217.1448 17747.1211 125.9402 0.0000 34388.2749 -148958.4875 300.3214 -183346.7624 -148859.2313 300.3469 -289.9603 -255.3494 559529.2970 -11.6417 -11.5598 PRESSURE: 116000 -260.057 -149.29 -203.373 -68.3629 -167.338 -1.84303 -186.121 -28.6411 -266.55 GPRESSURE: 116000 -276.456 -176.934 -107.861 -3.1396 -166.776 -21.2432 -145.993 -81.301 -148.194 PRESSAVG: 116000 -0.635843 -28.4716 77.0744 49.1359 66.7432 32.2049 90.7279 -11.7649 -34.7952 GPRESSAVG: 116000 -5.58844 -24.0484 86.879 36.8302 71.1201 41.7991 86.9644 -20.091 -34.0399 TIMING: 116000 CPU: 351.118, 0.00297211/step Wall: 351.118, 0.00297211/step, 0.317025 hours remaining, 204.988281 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: 116000 724.0427 2092.9219 1995.1854 114.0881 -205534.5323 17447.9573 134.5711 0.0000 34011.6841 -149014.0817 297.0325 -183025.7657 -148921.6312 299.7889 -231.3150 -197.1419 559345.8848 10.4374 10.4973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE Equilibration.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 143.24 -149.647 -128.334 -144.618 -2.22118 78.6173 -119.527 36.5558 -160.418 GPRESSURE: 116040 201.453 -119.076 -35.7211 -172.252 58.3895 68.5754 -198.135 133.739 -167.602 PRESSAVG: 116040 53.8991 -74.2817 -97.0434 -31.688 121.546 79.6285 -90.6459 56.8812 -137.792 GPRESSAVG: 116040 59.0709 -75.1341 -102.71 -21.0334 114.564 74.6737 -100.691 56.2709 -135.302 TIMING: 116040 CPU: 351.301, 0.00457325/step Wall: 351.301, 0.00457324/step, 0.487762 hours remaining, 204.988281 MB of memory in use. ENERGY: 116040 772.0524 2069.4431 1995.4610 121.3932 -206067.8273 17955.8803 129.4149 0.0000 34057.5727 -148966.6097 297.4333 -183024.1824 -148875.4400 299.1868 -6.4664 30.7467 559000.0710 12.5510 12.7778 PRESSURE: 116080 -16.0299 150.621 -91.3572 81.5115 -33.4356 -75.5092 -152.305 -95.8239 -165.761 GPRESSURE: 116080 -16.1875 151.862 -11.9638 74.4538 -20.5589 -184.885 -188.556 -2.94453 -89.736 PRESSAVG: 116080 -36.6468 -44.6022 -140.684 -85.9229 35.87 -33.2567 -154.706 -75.9192 -30.6823 GPRESSAVG: 116080 -38.9236 -37.2377 -139.785 -89.6163 40.3114 -29.9485 -145.138 -83.977 -33.8487 TIMING: 116080 CPU: 351.419, 0.00295833/step Wall: 351.419, 0.00295833/step, 0.31549 hours remaining, 204.988281 MB of memory in use. ENERGY: 116080 751.5047 2100.2274 1993.8726 117.6189 -206410.4945 17747.0734 112.5104 0.0000 34525.7819 -149061.9053 301.5222 -183587.6872 -148960.4847 299.4485 -71.7423 -42.1608 557824.8619 -10.4864 -10.8203 PRESSURE: 116120 -182.966 26.5995 77.4464 -53.3583 -72.2489 -141.715 -19.7093 -92.0954 506.774 GPRESSURE: 116120 -89.9383 -45.0005 56.7734 -58.9462 -17.7526 -219.427 96.4324 -55.8798 461.041 PRESSAVG: 116120 145.596 51.0152 75.2786 -30.5479 -40.5315 -98.1275 -14.6162 -75.8401 -48.3969 GPRESSAVG: 116120 145.132 51.0238 69.6821 -28.2562 -40.0331 -99.6724 -11.3544 -70.9811 -47.7044 TIMING: 116120 CPU: 351.535, 0.0029086/step Wall: 351.535, 0.0029086/step, 0.310154 hours remaining, 204.988281 MB of memory in use. ENERGY: 116120 777.2981 2078.4713 1997.2646 113.8994 -205927.3258 17807.0079 112.5860 0.0000 34065.2189 -148975.5796 297.5000 -183040.7985 -148873.8810 300.1616 83.8529 117.7833 558123.5403 18.8892 19.1316 PRESSURE: 116160 50.0887 2.99014 100.134 19.4125 -168.324 -142.639 -1.25756 -109.191 236.393 GPRESSURE: 116160 85.9554 -40.967 194.543 24.0242 -127.6 -75.8411 -39.3393 -41.6078 259.331 PRESSAVG: 116160 -25.4874 16.384 106.781 -23.4337 36.6908 -164.407 5.19177 -127.913 31.9916 GPRESSAVG: 116160 -28.2651 11.0774 106.682 -25.3963 38.1448 -162.195 8.65162 -122.737 34.0701 TIMING: 116160 CPU: 351.654, 0.00295501/step Wall: 351.654, 0.00295501/step, 0.31507 hours remaining, 204.988281 MB of memory in use. ENERGY: 116160 746.1247 2068.3878 1999.6121 112.5495 -206115.8107 17904.8533 113.1660 0.0000 34141.6308 -149029.4866 298.1674 -183171.1174 -148938.9862 299.1738 39.3857 72.5622 558054.4611 14.3983 14.6499 PRESSURE: 116200 269.303 -44.809 -126.699 56.2913 -180.795 -141.209 -133.31 -135.176 89.6394 GPRESSURE: 116200 320.691 -75.1706 -166.817 99.264 -131.375 -174.578 -46.3957 -148.317 76.85 PRESSAVG: 116200 -4.02967 -34.1989 -33.5645 33.6044 -107.15 -98.709 -84.3013 -71.8894 153.817 GPRESSAVG: 116200 0.847057 -28.1445 -32.0021 25.2937 -108.42 -99.9664 -87.4542 -79.0714 148.474 TIMING: 116200 CPU: 351.769, 0.00288796/step Wall: 351.769, 0.00288796/step, 0.307889 hours remaining, 204.988281 MB of memory in use. ENERGY: 116200 764.8023 2097.0367 2000.6650 120.2980 -206271.4399 18049.5514 111.1424 0.0000 34115.5934 -149012.3507 297.9400 -183127.9441 -148916.8982 298.6668 59.3826 88.7222 557392.2409 14.2125 13.6339 PRESSURE: 116240 106.798 -144.721 -58.0845 11.5434 -218.448 193.962 -14.5362 96.3259 -109.45 GPRESSURE: 116240 138.883 -124.691 -58.5715 21.3231 -187.04 222.684 41.1047 151.974 -81.7283 PRESSAVG: 116240 199.652 -178.042 32.1408 -41.4611 -59.7671 -79.4949 44.1137 -119.857 -28.0046 GPRESSAVG: 116240 198.235 -185.178 32.284 -40.4358 -61.3518 -66.7516 36.9627 -122.208 -24.0505 TIMING: 116240 CPU: 351.887, 0.00294216/step Wall: 351.887, 0.00294216/step, 0.313634 hours remaining, 204.988281 MB of memory in use. ENERGY: 116240 777.2968 2102.3302 2004.6838 106.0391 -205937.1616 17796.0693 121.5216 0.0000 33893.6797 -149135.5411 296.0019 -183029.2208 -149035.7237 298.4929 -73.6999 -43.2954 557465.1273 37.2936 37.6110 PRESSURE: 116280 121.088 -227.333 -2.88036 -24.1954 -210.024 94.5542 42.8775 -102.885 46.7394 GPRESSURE: 116280 193.501 -304.552 81.7415 -28.7889 -174.801 147.847 18.9954 -171.602 33.0603 PRESSAVG: 116280 84.4699 -101.737 -134.648 71.196 -127.288 76.9688 -79.5027 -70.0941 94.6752 GPRESSAVG: 116280 88.6123 -113.483 -135.892 83.2187 -129.341 67.9261 -71.3071 -59.4247 90.5598 TIMING: 116280 CPU: 352.004, 0.00291606/step Wall: 352.004, 0.00291606/step, 0.31082 hours remaining, 204.988281 MB of memory in use. ENERGY: 116280 694.8825 2079.3455 1988.5746 113.6312 -206221.4190 18040.0410 121.0940 0.0000 33991.5950 -149192.2552 296.8571 -183183.8502 -149091.5583 297.5556 -14.0653 17.2533 557868.7729 17.2856 16.6104 LDB: ============= START OF LOAD BALANCING ============== 355.413 LDB: ============== END OF LOAD BALANCING =============== 355.413 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 355.415 PRESSURE: 116320 103.924 -275.903 -14.0384 -144.79 -115.543 451.97 -82.7623 149.683 -193.888 GPRESSURE: 116320 107.764 -233.759 -109.574 -196.467 -56.867 490.738 16.1969 189.748 -146.997 PRESSAVG: 116320 236.01 -268.731 35.3103 -91.9837 -174.646 259.058 18.1713 0.661123 -52.8217 GPRESSAVG: 116320 235.899 -267.562 35.9131 -94.9293 -176.023 251.53 12.8854 -4.31449 -51.1184 TIMING: 116320 CPU: 352.121, 0.00293671/step Wall: 352.121, 0.00293671/step, 0.312988 hours remaining, 206.085938 MB of memory in use. ENERGY: 116320 721.6271 2105.6254 2003.5537 105.6645 -206103.7184 17708.9588 121.1246 0.0000 34140.2551 -149196.9091 298.1553 -183337.1642 -149106.9799 297.1964 -68.5021 -32.0332 557231.2430 2.8475 2.9190 PRESSURE: 116360 -104.447 -101.09 -9.17643 -71.2273 25.7639 140.296 -43.48 -78.8689 -188.761 GPRESSURE: 116360 -74.725 -129.09 -17.7075 -34.0321 73.5898 67.523 13.6235 -92.5895 -169.937 PRESSAVG: 116360 -78.797 -125.986 -1.12628 -39.3589 11.1823 228.182 -60.1806 -46.5513 -115.095 GPRESSAVG: 116360 -85.1623 -117.973 3.70768 -40.3763 17.5353 229.426 -56.5646 -44.0641 -112.926 TIMING: 116360 CPU: 352.239, 0.00294884/step Wall: 352.239, 0.00294884/step, 0.314248 hours remaining, 206.085938 MB of memory in use. ENERGY: 116360 743.9881 2127.6846 2011.2117 123.2913 -206253.5294 17807.8684 115.4924 0.0000 34137.1438 -149186.8490 298.1282 -183323.9928 -149093.4395 298.3230 -89.1478 -57.0240 557037.7530 -60.9033 -60.1844 LDB: ============= START OF LOAD BALANCING ============== 355.707 LDB: Largest compute 4820 load 0.029620 is 25.2% of average load 0.117450 LDB: Average compute 0.001715 is 1.5% of average load 0.117450 LDB: TIME 355.71 LOAD: AVG 0.11745 MAX 0.159837 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.086 MB LDB: TIME 355.71 LOAD: AVG 0.11745 MAX 0.159837 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.086 MB LDB: TIME 355.71 LOAD: AVG 0.11745 MAX 0.159837 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.086 MB LDB: ============== END OF LOAD BALANCING =============== 355.712 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 355.716 PRESSURE: 116400 11.9397 56.9561 55.6624 -57.532 135.998 76.3839 88.7214 -65.4215 -188.005 GPRESSURE: 116400 72.125 11.3527 129.919 -43.3766 145.068 48.8943 135.816 -21.109 -156.191 PRESSAVG: 116400 198.731 -77.8253 5.99624 -134.737 109.992 78.8727 -11.1195 -108.369 -304.906 GPRESSAVG: 116400 200.636 -83.2338 9.98142 -127.411 110.249 84.5061 -20.4919 -108.491 -307.495 TIMING: 116400 CPU: 352.365, 0.00314881/step Wall: 352.365, 0.00314881/step, 0.335523 hours remaining, 205.570312 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: 116400 713.0196 2089.7076 1996.7862 119.9888 -206242.6550 17728.3431 118.8303 0.0000 34282.2048 -149193.7746 299.3950 -183475.9794 -149106.2523 299.1137 -13.3555 20.3340 557023.0327 1.2725 1.1303 PRESSURE: 116440 22.6541 -4.36749 -16.3335 -136.813 -18.7945 -38.0771 88.493 -43.523 -172.103 GPRESSURE: 116440 103.965 -36.7673 2.74926 -167.513 -8.08735 100.431 134.815 -115.762 -166.151 PRESSAVG: 116440 233.856 15.3664 -106.016 -120.872 81.0912 -25.8172 -15.5085 -84.7905 -222.255 GPRESSAVG: 116440 235.456 20.1641 -118.95 -135.099 77.7661 -31.2706 4.13846 -80.0965 -221.935 TIMING: 116440 CPU: 352.481, 0.00289499/step Wall: 352.481, 0.00289499/step, 0.308445 hours remaining, 205.570312 MB of memory in use. ENERGY: 116440 743.7117 2055.4174 2017.2972 115.0686 -206140.8744 17748.8249 109.7150 0.0000 34228.2446 -149122.5950 298.9238 -183350.8396 -149028.0502 299.1829 -56.0811 -23.4244 557490.7119 30.8971 30.4290 PRESSURE: 116480 -372.743 112.498 -385.973 6.84101 122.56 172.936 -258.089 236.782 -356.062 GPRESSURE: 116480 -338.534 124.406 -451.68 52.7695 158.339 119.943 -266.232 217.904 -332.79 PRESSAVG: 116480 -69.3714 59.4505 -195.126 -50.5265 76.784 87.4666 -76.3582 125.087 -47.1638 GPRESSAVG: 116480 -73.2981 60.2703 -189.036 -52.2516 83.4941 83.5307 -93.2621 115.723 -50.5029 TIMING: 116480 CPU: 352.598, 0.00293009/step Wall: 352.598, 0.00293009/step, 0.312152 hours remaining, 205.703125 MB of memory in use. ENERGY: 116480 771.1960 2081.3173 2000.6749 113.5686 -206012.3142 17730.2780 114.5557 0.0000 34121.7859 -149078.9377 297.9940 -183200.7237 -148985.3378 299.0936 -202.0817 -170.9950 558469.9073 -13.2504 -13.4356 PRESSURE: 116520 -128.729 229.421 -2.67425 184.643 135.517 52.9955 29.2636 92.3942 51.6122 GPRESSURE: 116520 -50.9355 199.828 27.0258 183.735 157.559 -45.6694 37.2165 191.776 45.3031 PRESSAVG: 116520 -23.7054 33.2995 -163.756 -40.2864 122.624 30.9134 -96.6196 78.2782 13.3763 GPRESSAVG: 116520 -29.4506 38.9765 -159.41 -35.9901 116.891 34.0501 -95.4869 89.3113 25.8265 TIMING: 116520 CPU: 352.713, 0.00288514/step Wall: 352.713, 0.00288514/step, 0.307332 hours remaining, 205.703125 MB of memory in use. ENERGY: 116520 725.1116 2094.2639 1971.9586 108.8262 -206180.3128 17930.5296 120.0835 0.0000 34243.9031 -148985.6362 299.0605 -183229.5394 -148900.5942 299.7863 19.4666 50.6423 558163.7398 37.4316 37.7556 PRESSURE: 116560 5.76453 86.3939 56.9155 73.2062 91.515 275.794 73.1544 201.242 13.843 GPRESSURE: 116560 48.9025 4.3129 49.0661 129.084 96.3211 213.707 9.61402 157.792 68.3024 PRESSAVG: 116560 70.2468 69.07 87.5798 32.8691 77.4999 120.121 114.509 105.069 -43.1822 GPRESSAVG: 116560 79.377 70.2176 86.7784 27.7324 79.4234 126.222 115.907 92.0322 -54.5116 TIMING: 116560 CPU: 352.83, 0.00290997/step Wall: 352.83, 0.00290997/step, 0.309944 hours remaining, 205.703125 MB of memory in use. ENERGY: 116560 726.2515 2117.0072 1979.5666 114.6658 -206251.2697 18005.4502 113.5850 0.0000 34148.6968 -149046.0466 298.2291 -183194.7434 -148953.0674 299.1968 37.0408 71.1753 557341.1416 34.8548 34.7629 PRESSURE: 116600 -74.3412 23.6217 48.7942 55.0955 30.3849 56.2775 79.0643 -12.9201 -123.712 GPRESSURE: 116600 -5.35162 40.7623 21.7124 97.7648 66.0729 55.4888 48.4437 -77.8428 -116.853 PRESSAVG: 116600 14.7122 78.1849 85.3685 98.3256 -49.2515 56.467 108.096 -16.667 -70.2998 GPRESSAVG: 116600 8.91784 71.6807 84.8048 105.439 -47.6621 53.6958 109.869 -13.6384 -65.492 TIMING: 116600 CPU: 352.948, 0.00295573/step Wall: 352.948, 0.00295573/step, 0.314785 hours remaining, 205.703125 MB of memory in use. ENERGY: 116600 741.4990 2059.4895 2008.2876 126.2214 -206372.9478 17861.6329 114.5512 0.0000 34367.0625 -149094.2037 300.1361 -183461.2663 -148998.1890 299.6603 -55.8896 -18.7105 557413.3061 -34.9464 -34.7454 PRESSURE: 116640 41.8872 156.81 117.402 188.512 99.7964 87.8714 30.5147 115.444 154.768 GPRESSURE: 116640 64.8998 95.5846 160.527 118.316 139.722 4.56939 1.88465 162.531 206.151 PRESSAVG: 116640 -58.3086 -63.2356 10.8201 -30.7357 86.646 38.0031 -18.3531 22.7129 -21.0547 GPRESSAVG: 116640 -54.3328 -58.0935 9.67362 -33.2256 82.6098 35.1107 -13.7435 23.0995 -20.5112 TIMING: 116640 CPU: 353.065, 0.00293701/step Wall: 353.065, 0.00293701/step, 0.312759 hours remaining, 205.703125 MB of memory in use. ENERGY: 116640 719.3313 2056.7771 1996.7179 113.8165 -206609.2908 18059.4486 114.2316 0.0000 34371.1577 -149177.8101 300.1719 -183548.9678 -149084.9222 299.8899 98.8174 136.9242 557146.0169 2.4276 2.5886 PRESSURE: 116680 -30.7097 15.1031 -10.7567 21.272 -132.981 -38.9928 -142.098 163.873 111.513 GPRESSURE: 116680 -5.75657 24.9187 -20.0979 -86.8478 -75.5853 -123.838 -30.0727 274.584 134.134 PRESSAVG: 116680 59.894 42.7692 191.584 68.0622 -73.6298 -3.77393 71.7388 112.545 -57.3496 GPRESSAVG: 116680 59.3636 43.8246 195.296 67.9021 -67.7212 8.93259 60.4228 107.765 -63.8263 TIMING: 116680 CPU: 353.184, 0.00295371/step Wall: 353.184, 0.00295371/step, 0.314505 hours remaining, 205.703125 MB of memory in use. ENERGY: 116680 764.4710 2111.1937 1971.5070 107.2374 -206595.2125 18110.9340 108.9457 0.0000 34333.9245 -149086.9992 299.8467 -183420.9237 -148987.3560 299.2774 -17.3925 17.5975 558293.8382 -23.6951 -24.0613 PRESSURE: 116720 251.361 -21.4235 256.211 -35.7851 175.406 -308.71 156.635 -108.942 74.0194 GPRESSURE: 116720 320.372 -81.0219 271.034 -16.3225 167.116 -339.43 177.344 -102.817 116.021 PRESSAVG: 116720 27.3687 23.3072 23.1986 17.0837 -155.364 -246.221 -91.5161 -33.6399 66.9744 GPRESSAVG: 116720 29.8573 25.3051 29.1268 21.5362 -157.506 -250.695 -95.3766 -30.1269 65.3514 TIMING: 116720 CPU: 353.301, 0.00294506/step Wall: 353.301, 0.00294506/step, 0.31355 hours remaining, 205.703125 MB of memory in use. ENERGY: 116720 705.5093 2042.8041 2006.6155 106.5219 -206253.9458 18045.3478 106.8288 0.0000 34204.8286 -149035.4899 298.7193 -183240.3184 -148935.5411 299.2510 166.9288 201.1696 557557.0694 -20.3405 -20.7657 PRESSURE: 116760 -141.327 -117.171 68.2402 -92.6874 -21.4072 -216.073 8.57133 -86.2341 128.243 GPRESSURE: 116760 -105.632 -31.4083 50.0212 -142.468 29.689 -191.532 -6.09013 -72.4268 141.082 PRESSAVG: 116760 -36.0149 25.5183 59.797 28.3114 -27.1586 -171.093 -32.6864 1.3077 47.0519 GPRESSAVG: 116760 -32.9219 16.7705 51.2979 29.93 -32.4411 -169.415 -40.7392 1.06842 49.0376 TIMING: 116760 CPU: 353.418, 0.00291972/step Wall: 353.418, 0.00291972/step, 0.310821 hours remaining, 205.703125 MB of memory in use. ENERGY: 116760 751.8607 2119.2257 1997.0978 111.9629 -206315.0652 17834.1395 116.2576 0.0000 34387.7836 -148996.7374 300.3171 -183384.5211 -148907.4288 299.5203 -11.4970 21.7129 557252.7992 -5.3739 -5.4418 PRESSURE: 116800 136.753 24.4723 -51.4107 22.6217 238.724 83.1988 -50.3467 83.6012 123.237 GPRESSURE: 116800 152.928 50.8697 5.19107 42.0727 258.244 41.9385 -121.997 122.893 185.891 PRESSAVG: 116800 -17.5729 -54.036 3.27713 -36.7759 -46.6127 -111.216 -23.5634 -34.2192 61.6173 GPRESSAVG: 116800 -22.2866 -50.8857 0.143469 -41.062 -44.186 -109.344 -5.76019 -29.8601 63.255 TIMING: 116800 CPU: 353.534, 0.00289122/step Wall: 353.534, 0.00289122/step, 0.307755 hours remaining, 205.703125 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: 116800 708.1408 2099.4013 2011.4529 107.3902 -206570.8795 18087.4336 119.9751 0.0000 34369.0590 -149068.0266 300.1535 -183437.0856 -148973.9455 299.4222 166.2376 199.0211 556681.7933 -0.8561 -1.0726 PRESSURE: 116840 328.478 85.9149 -102.136 10.7592 334.766 -46.0668 -58.8036 -161.367 230.378 GPRESSURE: 116840 333.189 65.6677 -124.457 4.18035 431.367 36.2734 -65.3376 -121.636 238.824 PRESSAVG: 116840 -98.2355 47.7555 -121.401 9.71694 139.16 25.1842 -97.8203 -41.5067 -16.7819 GPRESSAVG: 116840 -105.704 52.5895 -121.236 7.64102 142.677 20.689 -109.123 -50.0491 -12.0859 TIMING: 116840 CPU: 353.65, 0.00289788/step Wall: 353.65, 0.00289788/step, 0.308431 hours remaining, 205.703125 MB of memory in use. ENERGY: 116840 700.0680 2151.2961 2005.8694 117.8986 -206751.7326 18247.0378 122.5587 0.0000 34304.0401 -149102.9638 299.5857 -183407.0039 -149006.2550 299.7542 297.8737 334.4600 556404.4311 8.0476 8.2955 PRESSURE: 116880 -55.7616 21.2063 -292.813 -78.9681 124.969 1.80329 -151.586 -44.2657 73.0732 GPRESSURE: 116880 8.1446 64.435 -290.023 -86.0869 160.018 -42.1 -136.775 -38.5111 72.1695 PRESSAVG: 116880 -23.9344 116.722 -156.28 22.6977 -14.9097 127.279 -70.8774 37.3637 12.9032 GPRESSAVG: 116880 -24.7071 119.547 -151.583 17.7582 -16.6276 121.845 -67.4038 43.544 15.8875 TIMING: 116880 CPU: 353.765, 0.00287839/step Wall: 353.765, 0.00287838/step, 0.306324 hours remaining, 205.703125 MB of memory in use. ENERGY: 116880 746.8607 2175.2563 1965.6423 120.6833 -206418.1969 18085.9356 118.2109 0.0000 34149.5947 -149056.0131 298.2369 -183205.6077 -148958.7593 299.2565 47.4270 80.1107 556824.8959 -8.6470 -8.4824 PRESSURE: 116920 -154.613 106.656 37.9286 52.9168 98.1736 -21.6952 152.381 11.5253 -63.2022 GPRESSURE: 116920 -137.539 112.53 -42.7275 -19.4347 148.464 -47.8074 76.6628 69.7974 -35.8571 PRESSAVG: 116920 -21.8522 51.1663 -109.6 -28.353 112.489 -55.7723 36.596 -47.5811 -45.8679 GPRESSAVG: 116920 -14.9272 47.7391 -108.764 -22.1373 113.313 -65.3422 36.5938 -34.2482 -53.675 TIMING: 116920 CPU: 353.881, 0.00290802/step Wall: 353.881, 0.00290802/step, 0.309446 hours remaining, 205.703125 MB of memory in use. ENERGY: 116920 748.5260 2098.4120 2009.1259 118.1726 -206005.6856 17733.5573 112.7019 0.0000 34148.2091 -149036.9809 298.2248 -183185.1900 -148935.4676 299.3023 -39.8806 -8.3108 557448.8748 14.9230 14.9036 PRESSURE: 116960 13.6695 49.1411 56.4795 1.76651 -38.8011 137.464 147.716 109.927 -101.225 GPRESSURE: 116960 41.3004 32.4077 81.9575 -28.231 15.2558 132.63 223.329 215.242 -74.6499 PRESSAVG: 116960 47.5715 -34.0408 -24.5739 -70.1205 -16.0317 136.207 70.6799 136.076 -49.9319 GPRESSAVG: 116960 51.4662 -36.9573 -34.4769 -66.6191 -19.6438 150.061 74.732 129.948 -49.5853 TIMING: 116960 CPU: 353.996, 0.0028719/step Wall: 353.996, 0.0028719/step, 0.30557 hours remaining, 205.703125 MB of memory in use. ENERGY: 116960 759.8759 2077.0770 2002.1013 109.2427 -206381.0520 17892.6839 111.6585 0.0000 34377.6373 -149050.7753 300.2285 -183428.4126 -148957.2262 298.9528 -42.1189 -6.0312 556474.1026 -6.1307 -5.9210 PRESSURE: 117000 -82.8398 89.9033 43.7681 61.1866 -92.6882 -11.6837 112.221 -49.5466 -299.325 GPRESSURE: 117000 2.14644 36.7793 32.3066 39.3527 -85.3339 -116.352 137.617 11.3602 -284.246 PRESSAVG: 117000 -19.6075 -45.1205 22.8307 -87.9105 50.6046 3.76304 106.677 -26.0379 -92.2326 GPRESSAVG: 117000 -18.8915 -47.1316 27.3454 -88.996 43.0226 2.93581 108.545 -33.5752 -86.3914 TIMING: 117000 CPU: 354.112, 0.00290337/step Wall: 354.112, 0.00290337/step, 0.308887 hours remaining, 205.703125 MB of memory in use. ENERGY: 117000 748.4426 2104.0320 1991.7790 101.2480 -206093.1928 17844.9456 111.9924 0.0000 34114.7537 -149075.9995 297.9326 -183190.7532 -148980.8566 298.6937 -158.2845 -122.4777 557269.9526 -20.4118 -20.7534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES PRESSURE: 117040 -1.60972 108.625 -38.2285 71.511 -63.4635 52.1941 -61.3788 -33.0968 184.48 GPRESSURE: 117040 38.3856 129.817 -56.7156 21.7242 -19.4185 65.7816 20.2123 -4.51488 208.567 PRESSAVG: 117040 -7.88807 106.258 9.75057 74.1458 18.9778 54.1734 26.4472 -16.0952 -95.5025 GPRESSAVG: 117040 -8.69267 107.385 12.0704 69.9682 24.9465 54.1608 27.7555 -12.028 -99.7308 TIMING: 117040 CPU: 354.534, 0.0105422/step Wall: 354.534, 0.0105422/step, 1.12145 hours remaining, 205.703125 MB of memory in use. ENERGY: 117040 715.7458 2068.9755 1972.3716 120.1748 -206089.3679 17845.8831 111.9511 0.0000 34154.9040 -149099.3620 298.2833 -183254.2661 -149001.5275 298.4871 39.8023 75.8448 557301.9782 -28.1376 -27.8257 PRESSURE: 117080 -63.2541 -66.1996 -61.0758 -109.058 -240.722 3.94907 -108.739 -32.9131 -38.9988 GPRESSURE: 117080 6.06933 -92.936 36.9897 -70.0374 -193.693 -25.883 -180.981 92.2235 -53.5678 PRESSAVG: 117080 85.7779 9.94171 61.8454 -37.7195 -20.2635 55.0505 20.7592 -1.27413 13.9835 GPRESSAVG: 117080 81.2917 4.77079 58.4328 -33.1068 -14.9475 40.8708 24.7314 4.97582 12.4859 TIMING: 117080 CPU: 354.65, 0.00290748/step Wall: 354.65, 0.00290748/step, 0.309259 hours remaining, 205.765625 MB of memory in use. ENERGY: 117080 747.2453 2093.0778 1994.4787 115.5200 -206190.9315 17733.0257 120.6591 0.0000 34286.4377 -149100.4870 299.4320 -183386.9247 -149005.1895 298.3468 -114.3249 -80.3970 556316.0582 26.4993 26.2767 PRESSURE: 117120 -135.984 -2.46195 179.036 -3.50456 54.7005 -91.4827 79.1889 -85.5397 131.468 GPRESSURE: 117120 -50.2381 -0.726604 255.836 -21.6346 57.6493 -155.336 45.2896 14.7995 148.082 PRESSAVG: 117120 -9.8481 -57.0698 30.545 -68.819 20.4696 -2.42234 -28.8558 -24.4591 41.4563 GPRESSAVG: 117120 -7.72683 -60.0449 36.9751 -65.3732 15.5664 9.04079 -35.4499 -28.2895 44.8482 TIMING: 117120 CPU: 354.768, 0.00293959/step Wall: 354.768, 0.0029396/step, 0.312642 hours remaining, 205.765625 MB of memory in use. ENERGY: 117120 780.1225 2036.6167 1999.7990 117.0088 -206025.2464 17878.3328 118.6307 0.0000 34023.3674 -149071.3687 297.1345 -183094.7360 -148973.8872 298.7346 16.7283 51.8310 557453.7806 17.3593 17.5626 PRESSURE: 117160 -69.8124 -8.91777 86.3726 -30.6127 -233.527 -127.501 -40.5698 -41.1046 -18.7541 GPRESSURE: 117160 -77.9036 -59.1913 85.5059 58.7381 -195.679 -177.332 -157.722 -99.2981 49.4688 PRESSAVG: 117160 -4.33509 -17.3983 89.3694 -39.0233 -4.60318 -45.2625 -32.4794 4.67032 -34.8166 GPRESSAVG: 117160 -6.86974 -14.2873 80.3878 -49.0148 -7.07267 -44.3862 -23.5769 -2.38078 -29.101 TIMING: 117160 CPU: 354.885, 0.00293103/step Wall: 354.885, 0.00293103/step, 0.311699 hours remaining, 205.765625 MB of memory in use. ENERGY: 117160 725.1892 2051.1557 1986.8264 97.1912 -205705.8637 17526.2240 111.2063 0.0000 34159.8514 -149048.2195 298.3265 -183208.0709 -148946.9298 298.2533 -107.3647 -74.7045 558853.2397 -14.5850 -14.3478 PRESSURE: 117200 -32.1588 24.7662 18.565 -74.559 -174.566 -135.065 -70.6303 -58.5402 152.544 GPRESSURE: 117200 13.4977 49.9412 66.7632 -161.178 -94.2488 -46.7774 -99.8269 -130.44 124.935 PRESSAVG: 117200 -26.8007 -35.6712 68.899 -88.5887 8.4138 -127.599 -53.8764 -56.0452 12.4733 GPRESSAVG: 117200 -22.6444 -32.8798 69.9903 -83.9592 12.8766 -119.943 -66.7143 -56.41 4.57249 TIMING: 117200 CPU: 355, 0.00287161/step Wall: 355, 0.0028716/step, 0.305347 hours remaining, 205.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117200 722.6783 2068.9575 1976.6684 114.8657 -206026.3206 17802.7703 114.0194 0.0000 34159.0035 -149067.3575 298.3191 -183226.3610 -148965.2544 299.5075 -18.0600 14.7281 558347.3302 -1.9712 -1.7318 PRESSURE: 117240 -73.2936 86.5091 22.8542 -69.001 -168.612 118.6 13.9481 149.029 52.8218 GPRESSURE: 117240 -64.7342 72.2863 -8.11601 -125.335 -94.5804 161.737 17.4612 141.911 63.1474 PRESSAVG: 117240 -116.045 67.2 1.28874 -64.7474 -87.9958 32.9366 -36.2793 96.4776 232.883 GPRESSAVG: 117240 -119.983 66.1478 5.82767 -66.1798 -87.6586 23.951 -32.3725 94.3203 237.913 TIMING: 117240 CPU: 355.116, 0.002896/step Wall: 355.116, 0.002896/step, 0.307909 hours remaining, 205.765625 MB of memory in use. ENERGY: 117240 719.7707 2063.8124 1988.2044 109.3643 -205770.5770 17603.9054 121.3201 0.0000 34155.4857 -149008.7140 298.2884 -183164.1997 -148910.8385 298.9802 -63.0279 -32.0558 558070.1150 9.6140 10.0906 PRESSURE: 117280 119.869 141.249 -103.814 -17.5843 -82.3191 15.4592 59.4578 8.19454 -108.461 GPRESSURE: 117280 111.786 187.932 -177.907 22.3527 20.663 57.6785 14.0533 -16.1588 -102.975 PRESSAVG: 117280 84.8741 113.389 -90.5225 -46.9295 -45.0183 5.06142 -21.5383 19.5294 25.3126 GPRESSAVG: 117280 78.3434 113.365 -98.331 -46.4325 -44.4166 9.34561 -15.359 11.7492 32.7027 TIMING: 117280 CPU: 355.232, 0.00291129/step Wall: 355.232, 0.00291129/step, 0.309502 hours remaining, 205.765625 MB of memory in use. ENERGY: 117280 716.9908 2096.9634 1972.5513 112.6571 -206176.7479 17832.7727 115.1640 0.0000 34208.1812 -149121.4673 298.7486 -183329.6485 -149023.4350 298.0935 -23.6373 9.8249 557216.4870 21.7228 22.2098 PRESSURE: 117320 76.3236 87.4549 -60.6342 -49.0899 134.7 359.887 106.473 253.542 -105.708 GPRESSURE: 117320 109.427 -8.61862 -47.3939 53.2888 169.212 380.441 163.203 223.789 -59.0288 PRESSAVG: 117320 44.1755 109.307 -140.007 -40.9211 63.5918 130.229 42.9097 67.6735 -90.4926 GPRESSAVG: 117320 58.7084 106.143 -115.698 -37.0593 58.5548 128.599 27.2098 79.5073 -100.576 TIMING: 117320 CPU: 355.349, 0.00291346/step Wall: 355.349, 0.00291346/step, 0.309701 hours remaining, 205.765625 MB of memory in use. ENERGY: 117320 738.5445 2053.0234 1977.6042 121.3170 -206162.6668 17951.7026 113.4670 0.0000 34152.5394 -149054.4686 298.2626 -183207.0081 -148953.8402 298.0626 35.1050 73.2035 557085.1246 5.7582 5.5623 PRESSURE: 117360 -26.353 74.1969 -241.341 13.4511 -203.602 123.099 -103.65 -13.4424 132.108 GPRESSURE: 117360 -13.3766 97.9998 -217.236 96.7461 -184.34 142.193 -151.702 5.13604 190.633 PRESSAVG: 117360 -9.251 80.1751 -75.589 -17.5196 3.1759 239.014 82.0244 118.006 125.298 GPRESSAVG: 117360 -19.1937 87.32 -86.2771 -20.7161 5.01476 250.158 85.8676 112.242 132.456 TIMING: 117360 CPU: 355.465, 0.00291817/step Wall: 355.465, 0.00291817/step, 0.310169 hours remaining, 205.765625 MB of memory in use. ENERGY: 117360 727.5095 2083.2629 1993.1798 115.0490 -206092.0083 17698.4051 121.9264 0.0000 34247.8570 -149104.8187 299.0951 -183352.6757 -149014.4030 298.9868 -32.6157 -2.3613 555866.7904 39.7410 39.4256 PRESSURE: 117400 108.258 197.352 -127.973 144.513 25.111 179.767 -47.9518 80.7189 5.99892 GPRESSURE: 117400 139.781 113.284 -69.5223 88.1369 53.9775 133.552 -40.5882 115.524 39.634 PRESSAVG: 117400 102.124 13.1545 -137.488 -36.3336 6.73826 193.511 -17.7898 72.9872 29.7993 GPRESSAVG: 117400 109.9 16.6319 -140.983 -41.4616 7.25089 175.294 -17.9274 80.6468 21.1763 TIMING: 117400 CPU: 355.581, 0.00290134/step Wall: 355.581, 0.00290134/step, 0.308348 hours remaining, 205.765625 MB of memory in use. ENERGY: 117400 704.2660 2090.6240 1981.8927 109.5551 -206262.8877 17806.3200 119.3613 0.0000 34325.4175 -149125.4512 299.7724 -183450.8687 -149022.6759 299.7274 46.4558 77.7974 555171.6264 46.2204 46.1089 PRESSURE: 117440 -70.9342 50.8082 -44.912 25.2986 226.353 -51.612 -65.2026 -161.288 301.348 GPRESSURE: 117440 3.32957 -4.33118 -118.806 91.9005 244.758 -117.357 -18.2287 -177.354 328.64 PRESSAVG: 117440 -117.27 132.005 -76.7744 89.5216 3.90688 153.439 -45.6603 43.3019 162.236 GPRESSAVG: 117440 -122.829 117.66 -89.7465 104.686 3.23177 155.556 -37.4371 42.4922 169.536 TIMING: 117440 CPU: 355.698, 0.00290839/step Wall: 355.698, 0.00290839/step, 0.309065 hours remaining, 205.765625 MB of memory in use. ENERGY: 117440 742.1899 2094.8226 1992.4778 105.1291 -206728.7407 18080.8588 122.5145 0.0000 34453.1658 -149137.5821 300.8881 -183590.7480 -149043.8122 298.8549 152.2556 192.2426 554726.8852 16.2908 16.6464 PRESSURE: 117480 -53.0198 -241.306 152.541 -157.787 -59.3031 207.932 -26.1179 147.495 82.9537 GPRESSURE: 117480 -49.5222 -222.65 154.829 -205.634 -1.42124 142.209 -42.5031 213.679 134.133 PRESSAVG: 117480 -122.403 -80.3636 59.5691 -52.1948 36.9035 89.5472 -46.3269 -5.54764 59.4838 GPRESSAVG: 117480 -119.612 -71.9974 62.3151 -58.7258 39.5517 86.3442 -42.7338 -1.7654 52.852 TIMING: 117480 CPU: 355.815, 0.00292073/step Wall: 355.815, 0.00292073/step, 0.310344 hours remaining, 205.765625 MB of memory in use. ENERGY: 117480 744.0608 2055.4981 1977.9112 117.3068 -206095.6099 17694.0937 120.0333 0.0000 34239.4151 -149147.2909 299.0213 -183386.7059 -149050.7677 299.5965 -9.7897 27.7299 555855.3229 -8.6719 -9.0695 PRESSURE: 117520 -75.8468 225.842 26.2397 266.334 -145.94 -60.4255 -168.442 -78.8243 269.483 GPRESSURE: 117520 -23.7777 253.353 -14.9729 225.565 -115.623 -112.217 -276.746 -112.013 288.358 PRESSAVG: 117520 -25.7411 27.5296 135.533 93.2931 -66.8977 -45.735 -57.1504 -73.3004 99.7257 GPRESSAVG: 117520 -26.0147 34.684 141.095 90.1106 -68.1341 -42.1229 -67.5976 -72.7702 100.823 TIMING: 117520 CPU: 355.932, 0.00292487/step Wall: 355.932, 0.00292487/step, 0.310752 hours remaining, 205.765625 MB of memory in use. ENERGY: 117520 722.9487 2055.3335 1985.3208 124.4218 -206102.5887 17750.1850 115.1499 0.0000 34143.5372 -149205.6917 298.1840 -183349.2289 -149108.5467 299.4114 15.8987 49.6522 555889.2436 2.3623 2.2247 PRESSURE: 117560 -277.792 -2.225 195.026 29.0911 -201.819 -28.6043 1.28505 17.8929 145.123 GPRESSURE: 117560 -222.558 44.7339 228.095 10.2211 -204.181 -32.4486 -14.0483 8.48786 185.745 PRESSAVG: 117560 -18.8851 33.7751 181.322 62.724 -201.054 14.5195 -20.6938 39.1854 180.448 GPRESSAVG: 117560 -19.5294 34.0642 181.635 55.771 -203.754 16.0117 -18.8568 44.2877 183.163 TIMING: 117560 CPU: 356.047, 0.00289379/step Wall: 356.047, 0.00289379/step, 0.307417 hours remaining, 205.765625 MB of memory in use. ENERGY: 117560 747.6177 2037.4152 1990.4268 115.8426 -206166.5217 17715.5249 114.7227 0.0000 34236.7314 -149208.2404 298.9979 -183444.9718 -149114.4233 299.1743 -111.4961 -80.3313 557386.2662 -13.1636 -13.3733 PRESSURE: 117600 -60.0163 83.9406 105.744 135.329 -119.947 18.2063 4.62551 90.8332 84.0606 GPRESSURE: 117600 -29.2903 85.8441 99.5146 128.914 -108.973 -27.0286 -40.3054 94.4614 139.286 PRESSAVG: 117600 41.7003 -70.3038 42.9101 -35.2109 -102.131 -28.1456 -115.006 35.619 157.311 GPRESSAVG: 117600 43.9664 -72.5232 41.4161 -28.2153 -98.0314 -29.6851 -107.96 34.1341 150.569 TIMING: 117600 CPU: 356.163, 0.00287885/step Wall: 356.163, 0.00287885/step, 0.305798 hours remaining, 205.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 117600 742.8550 2080.4147 1978.8085 111.7276 -206015.9737 17751.6441 110.7773 0.0000 34019.0685 -149220.6780 297.0970 -183239.7465 -149124.9879 298.1805 -31.9674 0.3407 557797.0878 32.2933 32.1679 PRESSURE: 117640 -178.525 -77.909 37.7094 63.0023 -23.3975 -72.5358 -29.5283 51.8544 125.055 GPRESSURE: 117640 -184.378 -130.701 48.9533 146.823 27.8452 -111.715 23.8156 48.3681 184.428 PRESSAVG: 117640 -72.3153 -33.0612 65.2286 61.7567 -110.268 -44.5973 -3.54868 56.1742 251.159 GPRESSAVG: 117640 -74.4818 -36.8425 75.7934 60.8373 -116.792 -32.5413 -12.3793 44.3502 260.48 TIMING: 117640 CPU: 356.278, 0.00288008/step Wall: 356.278, 0.00288008/step, 0.305896 hours remaining, 205.765625 MB of memory in use. ENERGY: 117640 722.5639 2026.9083 1989.6891 118.3226 -206341.7704 17871.7880 104.9441 0.0000 34316.4637 -149191.0906 299.6942 -183507.5543 -149090.3572 298.2506 -25.6226 9.2986 557358.1808 22.8587 23.0685 PRESSURE: 117680 -119.722 -79.0418 -40.8827 62.5311 -204.803 -74.9023 -42.068 87.1699 7.74566 GPRESSURE: 117680 -119.04 -206.041 -0.706757 33.313 -152.781 -76.8476 -88.722 99.9746 47.9546 PRESSAVG: 117680 -45.6845 -131.278 75.982 25.5279 -54.228 15.9426 34.8144 160.929 129.727 GPRESSAVG: 117680 -45.5241 -127.375 75.0372 27.0073 -53.0568 3.07378 34.8253 172.784 128.195 TIMING: 117680 CPU: 356.394, 0.00289498/step Wall: 356.394, 0.00289499/step, 0.307448 hours remaining, 205.765625 MB of memory in use. ENERGY: 117680 735.1498 2096.4508 1998.0402 95.3321 -206190.0517 17823.9031 114.5653 0.0000 34089.6094 -149237.0011 297.7130 -183326.6105 -149140.4617 298.7967 -105.5933 -74.6220 557732.6372 9.9382 9.8712 PRESSURE: 117720 157.702 -71.165 99.0773 22.353 210.233 -211.024 178.339 -35.2462 -222.429 GPRESSURE: 117720 198.034 -8.20943 122.311 -27.2518 269.977 -237.178 167.726 2.236 -217.424 PRESSAVG: 117720 -9.92938 -32.4598 -67.8583 76.5409 24.654 -95.3724 -25.529 59.0513 -42.1194 GPRESSAVG: 117720 -9.79183 -32.7507 -69.5523 70.921 31.6338 -93.3822 -23.9438 47.353 -49.2521 TIMING: 117720 CPU: 356.507, 0.002846/step Wall: 356.507, 0.00284599/step, 0.302213 hours remaining, 205.765625 MB of memory in use. ENERGY: 117720 718.2085 2079.1627 2016.8568 107.5602 -206568.3726 18057.7250 117.7182 0.0000 34270.7227 -149200.4183 299.2947 -183471.1410 -149103.1940 298.6230 48.5018 83.5288 557806.4797 -9.1316 -9.1367 PRESSURE: 117760 109.718 -61.6786 -102.668 4.85902 149.095 -145.142 -68.3912 -11.2365 13.2845 GPRESSURE: 117760 179.066 -35.268 -163.582 13.109 140.335 -119.231 -75.9291 -5.04532 56.4384 PRESSAVG: 117760 125.395 -141.056 -1.63602 -55.3526 87.5027 -79.5667 49.3949 84.5576 -187.585 GPRESSAVG: 117760 126.827 -146.342 0.0504417 -50.8307 81.6312 -82.4745 57.1252 88.8057 -181.121 TIMING: 117760 CPU: 356.623, 0.00288662/step Wall: 356.623, 0.00288662/step, 0.306495 hours remaining, 205.765625 MB of memory in use. ENERGY: 117760 736.4534 2060.1968 1986.3002 101.2575 -206588.8334 18055.9935 119.2753 0.0000 34400.9274 -149128.4293 300.4319 -183529.3566 -149032.2716 299.0045 90.6990 125.2798 557181.2244 8.4377 9.1126 PRESSURE: 117800 -117.45 57.7994 -95.2226 67.8583 -347.766 10.7037 -25.7299 38.9367 238.401 GPRESSURE: 117800 -36.6118 50.8571 -29.3768 100.041 -301.382 93.2427 -75.2427 -18.5941 220.872 PRESSAVG: 117800 -14.8718 -86.7918 -56.611 -46.9718 59.8168 -79.5177 -8.03876 -1.72237 -19.0312 GPRESSAVG: 117800 -16.2242 -88.6184 -52.8419 -42.2246 58.6724 -77.8452 -19.9491 -0.203156 -16.4038 TIMING: 117800 CPU: 356.737, 0.00286569/step Wall: 356.737, 0.00286569/step, 0.30424 hours remaining, 205.765625 MB of memory in use. ENERGY: 117800 715.1909 2056.5180 1988.3329 108.4533 -206226.5591 17944.6709 123.8093 0.0000 34152.0161 -149137.5677 298.2581 -183289.5838 -149035.9478 299.2534 -75.6051 -39.0405 558064.3025 8.6379 8.6815 PRESSURE: 117840 134.157 -24.069 -92.7874 -72.9358 348.404 135.044 10.6481 122.669 -351.504 GPRESSURE: 117840 189.158 -19.4626 -128.406 -66.0615 370.971 172.804 71.5 148.649 -328.505 PRESSAVG: 117840 174.392 94.9055 -78.6319 68.8659 -73.3931 36.3039 16.5546 33.3881 -56.1068 GPRESSAVG: 117840 179.336 107.284 -95.155 64.2852 -72.1573 38.0627 34.6093 32.7252 -61.76 TIMING: 117840 CPU: 356.854, 0.00292009/step Wall: 356.854, 0.00292009/step, 0.309984 hours remaining, 205.765625 MB of memory in use. ENERGY: 117840 733.6932 2088.6783 1999.0946 104.3982 -206454.5084 18072.9878 115.8202 0.0000 34198.4324 -149141.4037 298.6634 -183339.8361 -149036.3599 298.7142 43.6858 77.2081 558271.7581 14.9641 15.1394 PRESSURE: 117880 -302.665 181.109 -133.438 137.964 66.8652 62.1855 -65.2759 8.49945 211.642 GPRESSURE: 117880 -245.171 242.847 -84.3552 157.22 93.9328 33.294 -143.985 -38.2827 233.91 PRESSAVG: 117880 6.25666 122.322 -140.273 69.176 135.969 12.2672 -50.5725 -15.7448 -96.3133 GPRESSAVG: 117880 1.95666 118.724 -132.431 69.815 132.787 5.10237 -55.478 -9.11599 -89.5002 TIMING: 117880 CPU: 356.97, 0.00290063/step Wall: 356.97, 0.00290062/step, 0.307885 hours remaining, 205.765625 MB of memory in use. ENERGY: 117880 729.4783 2046.6565 1972.5615 119.3224 -206600.6644 18020.6870 116.0320 0.0000 34453.7402 -149142.1866 300.8931 -183595.9268 -149044.3938 299.4243 -8.0524 27.5571 558461.5317 15.3040 15.0811 PRESSURE: 117920 -56.3508 21.9442 -35.9057 31.6643 -68.7967 -3.9016 -44.5047 -12.8615 -184.166 GPRESSURE: 117920 -11.2979 1.92716 -70.3847 63.1106 -72.449 81.9953 -40.4744 -81.0195 -109.826 PRESSAVG: 117920 -24.3785 116.316 -6.09577 90.5857 -24.8292 7.86994 13.8023 -24.2593 154.323 GPRESSAVG: 117920 -23.401 116.201 -8.23386 85.3452 -20.5856 17.8864 16.0083 -40.0977 150.182 TIMING: 117920 CPU: 357.086, 0.00290445/step Wall: 357.086, 0.00290445/step, 0.308259 hours remaining, 205.765625 MB of memory in use. ENERGY: 117920 696.4806 2116.1386 1985.9215 120.5789 -206451.7935 18003.9786 118.5613 0.0000 34265.6001 -149144.5342 299.2500 -183410.1343 -149043.3994 299.4821 -103.1045 -64.5242 558185.3971 35.0383 35.3983 PRESSURE: 117960 152.864 33.3533 -53.58 36.4299 -5.69761 139.264 -87.9891 163.917 90.1715 GPRESSURE: 117960 123.097 -2.76715 -71.7216 58.6926 79.3647 205.351 -86.0947 46.8336 128.96 PRESSAVG: 117960 46.643 23.6312 -24.7594 42.387 -109.453 42.2519 -54.1047 43.7491 77.3457 GPRESSAVG: 117960 49.2277 29.5354 -23.7505 39.9696 -107.175 42.0249 -62.762 49.7281 72.4146 TIMING: 117960 CPU: 357.202, 0.00289589/step Wall: 357.202, 0.00289589/step, 0.307318 hours remaining, 205.765625 MB of memory in use. ENERGY: 117960 737.2374 2070.5152 1985.9827 104.9809 -206469.8469 18137.9374 114.4756 0.0000 34079.4078 -149239.3099 297.6239 -183318.7177 -149140.8150 299.0199 79.1126 110.4736 558253.4003 4.8453 4.8226 PRESSURE: 118000 9.32255 -10.5959 47.5528 -36.2033 -357.699 -117.8 -79.461 -100.184 20.3497 GPRESSURE: 118000 60.9224 25.0933 -27.6871 -5.41724 -352.896 -106.496 -13.6985 -85.7674 69.4658 PRESSAVG: 118000 115.838 36.1967 -60.8917 31.3374 -174.161 -111.392 -133.533 -81.4785 48.9499 GPRESSAVG: 118000 110.042 29.5664 -59.3766 36.4297 -167.56 -113.479 -122.996 -80.1892 48.2989 TIMING: 118000 CPU: 357.319, 0.00291903/step Wall: 357.319, 0.00291903/step, 0.309742 hours remaining, 205.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118000 745.4862 2053.9323 1991.9965 114.5056 -206310.1779 17763.6169 121.3256 0.0000 34307.2189 -149212.0958 299.6135 -183519.3147 -149116.4435 298.8341 -109.3423 -74.1693 558352.6814 -3.1243 -3.0731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118040 321.354 -42.133 130.47 -89.8778 -269.849 18.2014 17.1223 39.8266 78.7026 GPRESSURE: 118040 361.456 86.6987 199.572 -80.7602 -201.607 0.925438 45.3758 82.3141 74.4037 PRESSAVG: 118040 -49.4662 6.43443 19.1584 -24.1918 -88.564 -19.4492 -124.341 -3.44642 30.2946 GPRESSAVG: 118040 -46.9519 0.971322 13.5678 -24.1647 -92.6931 -9.40911 -127.626 -6.10875 32.3695 TIMING: 118040 CPU: 357.687, 0.00919455/step Wall: 357.687, 0.00919455/step, 0.975542 hours remaining, 205.765625 MB of memory in use. ENERGY: 118040 742.6092 2045.7815 1966.3307 111.7973 -206569.6974 18071.8187 110.0080 0.0000 34325.1691 -149196.1830 299.7702 -183521.3521 -149096.6989 299.5284 43.4024 78.0844 557810.0940 -35.9119 -35.7585 PRESSURE: 118080 -233.191 41.2465 -20.2445 9.74597 -127.995 103.29 -34.1277 56.6151 -430.304 GPRESSURE: 118080 -189.553 74.9756 -67.2229 0.76981 -139.769 62.1861 49.0271 20.1458 -363.511 PRESSAVG: 118080 152.424 72.5256 -11.448 24.7693 -58.0279 16.6546 -68.2338 11.9548 -28.1124 GPRESSAVG: 118080 150.648 78.6432 -7.52243 22.4695 -59.6376 2.51498 -70.6882 8.72747 -26.0051 TIMING: 118080 CPU: 357.804, 0.00292299/step Wall: 357.804, 0.00292299/step, 0.310097 hours remaining, 205.765625 MB of memory in use. ENERGY: 118080 781.0784 2117.4033 1995.2892 108.3356 -206026.9409 17671.0320 100.1836 0.0000 34133.6570 -149119.9619 298.0977 -183253.6189 -149027.1211 298.7919 -263.8301 -230.9443 559036.4313 22.0944 21.6685 PRESSURE: 118120 -21.5316 -148.432 -148.82 -153.024 -243.169 100.898 -49.0022 28.8857 -6.99218 GPRESSURE: 118120 3.5342 -140.269 -269.637 -120.789 -180.913 105.72 69.3321 -42.2232 -0.0317379 PRESSAVG: 118120 31.3216 -39.2575 -61.2478 -48.7396 27.9763 49.1155 -10.4265 -3.32238 -37.5302 GPRESSAVG: 118120 30.8687 -52.1864 -64.4471 -43.5548 29.589 47.5424 -9.29804 -0.304154 -39.0472 TIMING: 118120 CPU: 357.921, 0.00292395/step Wall: 357.921, 0.00292395/step, 0.310166 hours remaining, 205.765625 MB of memory in use. ENERGY: 118120 690.2087 2043.6569 1984.1098 115.1571 -206310.1177 17770.1831 108.0623 0.0000 34431.1869 -149167.5529 300.6961 -183598.7397 -149067.3837 299.0648 -90.5642 -59.1368 558060.9537 7.2559 7.1369 PRESSURE: 118160 -58.5721 -49.792 -78.0244 -38.8631 -344.186 -32.9101 4.11026 -115.102 -29.9468 GPRESSURE: 118160 -54.497 -167.586 -64.2671 28.923 -309.682 -15.5625 26.1305 -74.3749 45.4603 PRESSAVG: 118160 53.5504 -43.4585 -163.595 -40.6518 -163.099 -7.61282 -56.2833 -98.1589 50.7954 GPRESSAVG: 118160 54.4069 -33.8266 -159.505 -45.2095 -161.188 -6.29763 -65.0554 -96.2035 47.5499 TIMING: 118160 CPU: 358.038, 0.00293433/step Wall: 358.038, 0.00293433/step, 0.311235 hours remaining, 205.765625 MB of memory in use. ENERGY: 118160 714.2869 1984.4038 1991.4327 120.2012 -206242.5632 17751.2234 113.0026 0.0000 34506.6322 -149061.3804 301.3550 -183568.0126 -148961.7668 299.6825 -144.2350 -106.2396 559069.7101 -19.5844 -19.7438 PRESSURE: 118200 -149.455 -74.1964 -81.3971 -106.86 61.0926 4.37629 -49.2267 -10.5296 -88.4824 GPRESSURE: 118200 -48.0169 -78.6852 -35.0533 -138.662 56.8775 49.5933 -85.3271 -45.4715 -96.0097 PRESSAVG: 118200 65.0003 -74.7892 -112.548 -78.5364 -31.7079 42.9073 -51.554 -15.0969 45.9582 GPRESSAVG: 118200 65.2508 -80.1776 -118.035 -67.7782 -40.3599 43.3369 -44.2991 -7.30231 54.7745 TIMING: 118200 CPU: 358.154, 0.00290773/step Wall: 358.154, 0.00290773/step, 0.308381 hours remaining, 205.765625 MB of memory in use. ENERGY: 118200 726.9632 2056.5766 1990.0472 114.7978 -206032.8732 17903.0337 111.8816 0.0000 34060.6299 -149068.9432 297.4600 -183129.5730 -148965.1158 299.1059 -58.9483 -29.0497 559425.4544 26.4169 26.5551 PRESSURE: 118240 180.625 -166.997 35.2673 -233.994 61.4749 -118.498 -5.1399 -97.2061 167.071 GPRESSURE: 118240 197.423 -140.817 29.2606 -198.607 118.396 -73.5316 -55.3164 -104.541 192.471 PRESSAVG: 118240 -13.9402 -15.4751 6.19669 -74.2486 -6.87691 -10.7245 -0.718444 -15.2524 67.9012 GPRESSAVG: 118240 -9.39324 -26.2101 18.0247 -77.8842 -6.55608 -16.6455 -11.4138 -15.2673 61.7094 TIMING: 118240 CPU: 358.272, 0.00293782/step Wall: 358.272, 0.00293782/step, 0.311539 hours remaining, 205.765625 MB of memory in use. ENERGY: 118240 698.2746 2006.1864 1993.0216 111.7597 -206417.4204 18057.2371 122.0018 0.0000 34275.6189 -149153.3202 299.3375 -183428.9392 -149057.3945 298.4675 136.3902 169.4298 558564.1388 15.6947 15.2534 PRESSURE: 118280 -78.294 56.371 188.127 -38.445 -67.6932 -136.085 21.5944 -64.7911 250.35 GPRESSURE: 118280 -71.6638 97.2619 228.489 -25.6935 -21.6064 -131.793 -24.037 -47.5102 292.771 PRESSAVG: 118280 26.2838 121.034 53.2583 49.4985 -32.8512 -72.3604 -43.7048 -16.8672 145.129 GPRESSAVG: 118280 27.0455 136.425 47.3447 47.9183 -29.1563 -71.0734 -32.0629 -22.3394 141.85 TIMING: 118280 CPU: 358.388, 0.00289244/step Wall: 358.388, 0.00289244/step, 0.306695 hours remaining, 205.765625 MB of memory in use. ENERGY: 118280 726.1781 2046.9298 1965.1484 129.8586 -206655.3008 18191.8223 114.1719 0.0000 34293.8981 -149187.2937 299.4971 -183481.1918 -149080.9684 298.8028 34.7877 66.5003 558542.5600 46.1872 46.5798 PRESSURE: 118320 -305.113 65.1658 92.7412 29.9316 -224.865 56.6977 -62.6198 155.398 -47.0157 GPRESSURE: 118320 -273.201 27.3217 148.191 139.608 -157.706 41.347 -59.1892 133.868 -52.4108 PRESSAVG: 118320 -125.463 -17.9011 216.8 -93.3451 -53.6394 -72.185 23.3577 17.1625 13.2108 GPRESSAVG: 118320 -133.123 -12.395 222.559 -93.8137 -52.9068 -71.0157 13.3468 18.7996 19.8017 TIMING: 118320 CPU: 358.506, 0.00294785/step Wall: 358.506, 0.00294785/step, 0.312538 hours remaining, 205.765625 MB of memory in use. ENERGY: 118320 746.2343 2018.9086 1959.9669 109.4925 -206134.1671 17833.9331 107.4532 0.0000 34201.4852 -149156.6932 298.6901 -183358.1784 -149056.4160 298.4662 -192.3313 -161.1057 559686.8056 -55.2973 -55.4095 PRESSURE: 118360 228.34 204.969 73.3211 254.247 225.393 -54.8496 -73.5931 -79.4709 166.876 GPRESSURE: 118360 215.154 210.032 50.3915 271.39 200.069 107.647 -43.4913 -129.921 309.054 PRESSAVG: 118360 -33.3588 143.586 19.3616 157.442 86.6447 19.0959 -113.93 59.8815 29.3062 GPRESSAVG: 118360 -29.9367 145.505 12.9374 146.531 81.0625 14.7831 -97.633 63.6758 31.8105 TIMING: 118360 CPU: 358.622, 0.00292309/step Wall: 358.622, 0.00292309/step, 0.30988 hours remaining, 205.765625 MB of memory in use. ENERGY: 118360 719.7701 2071.8619 1983.3822 112.3946 -206802.1267 18304.4516 107.8542 0.0000 34350.9745 -149151.4375 299.9956 -183502.4120 -149052.3103 298.5845 206.8697 241.4257 557157.4910 27.5307 27.6455 PRESSURE: 118400 115.348 61.4372 -224.827 118.805 25.3881 -45.3041 -424.612 -32.2446 -276.686 GPRESSURE: 118400 150.082 76.3054 -199.137 110.791 57.0275 -94.0738 -358.132 -68.6904 -233.246 PRESSAVG: 118400 11.6327 101.032 -3.292 161.85 133.376 34.7734 -185.943 16.6062 -2.27675 GPRESSAVG: 118400 8.8829 98.9892 -0.196761 164.394 136.037 29.3895 -198.745 18.5035 -3.63479 TIMING: 118400 CPU: 358.74, 0.00292704/step Wall: 358.74, 0.00292704/step, 0.310266 hours remaining, 205.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118400 735.2041 2026.2121 1958.2677 115.5487 -206243.0155 18076.1142 116.0963 0.0000 34068.2753 -149147.2972 297.5267 -183215.5724 -149051.8018 298.9452 -45.3166 -8.7121 558619.3610 47.5773 47.0950 PRESSURE: 118440 -121.324 75.4967 121.42 110.64 -310.891 -54.2149 58.1505 -69.2064 -488.834 GPRESSURE: 118440 -162.727 81.1507 107.689 47.7357 -277.163 -81.0432 101.207 33.6641 -385.114 PRESSAVG: 118440 95.7318 6.94783 31.2645 50.4139 -112.189 -4.92023 -99.9253 10.8883 -93.267 GPRESSAVG: 118440 97.3531 11.0944 28.5007 48.8435 -112.494 5.21965 -93.1304 -0.0772971 -95.3635 TIMING: 118440 CPU: 358.857, 0.00294612/step Wall: 358.857, 0.00294612/step, 0.312256 hours remaining, 205.765625 MB of memory in use. ENERGY: 118440 728.6062 2060.0700 1956.3062 113.0100 -205881.6587 17570.4842 115.5214 0.0000 34250.4361 -149087.2246 299.1176 -183337.6606 -148985.6220 298.4332 -307.0163 -275.0014 558222.2246 -36.5746 -36.8349 PRESSURE: 118480 -463.718 -123.491 -104.986 -73.3933 -126.566 54.978 -115.747 55.8901 -170.16 GPRESSURE: 118480 -386.437 -128.548 -101.492 -61.5434 -127.276 127.436 -109.606 37.8648 -149.621 PRESSAVG: 118480 13.1825 11.6619 5.63291 53.0442 29.7672 19.2899 -23.7668 -2.10704 -76.3541 GPRESSAVG: 118480 16.0576 8.64997 4.68234 51.9504 28.1357 19.8365 -27.6332 1.1203 -77.5473 TIMING: 118480 CPU: 358.975, 0.00293197/step Wall: 358.975, 0.00293197/step, 0.310724 hours remaining, 205.765625 MB of memory in use. ENERGY: 118480 743.6359 2033.8864 1952.6121 95.2967 -205543.1670 17452.2784 112.1117 0.0000 34037.2827 -149116.0632 297.2561 -183153.3459 -149012.1196 298.7847 -253.4812 -221.1113 559047.6231 -11.1348 -11.1180 PRESSURE: 118520 -308.984 -217.71 -96.5344 -175.893 32.0221 -48.0361 -65.2129 -39.6692 -329.404 GPRESSURE: 118520 -269.929 -194.884 6.57784 -87.6847 4.49761 -46.7353 -65.1304 -82.6293 -241.164 PRESSAVG: 118520 -170.512 -70.1069 -68.0411 -22.358 142.541 -6.59988 -53.5473 6.19497 -25.6585 GPRESSAVG: 118520 -166.596 -63.5457 -70.705 -11.584 141.74 -6.3239 -50.8447 7.92577 -29.1738 TIMING: 118520 CPU: 359.091, 0.00291222/step Wall: 359.091, 0.00291222/step, 0.308598 hours remaining, 205.765625 MB of memory in use. ENERGY: 118520 761.0748 2101.3589 1977.5678 116.6418 -206135.3097 17702.8051 109.3649 0.0000 34235.9258 -149130.5707 298.9909 -183366.4965 -149033.6225 298.2031 -202.1218 -168.8651 557286.2607 -17.8765 -18.0101 PRESSURE: 118560 178.413 -24.5459 63.1125 0.526505 70.8189 190.245 119.659 160.37 16.917 GPRESSURE: 118560 211.525 19.621 93.3967 -54.3223 127.23 214.796 148.613 108.284 27.2328 PRESSAVG: 118560 -14.6033 4.67323 -65.2075 31.5623 65.9015 23.7671 -18.2139 25.3625 -64.6326 GPRESSAVG: 118560 -21.8547 -4.5481 -57.7421 31.18 68.0771 28.4277 -29.7357 19.2209 -59.0878 TIMING: 118560 CPU: 359.206, 0.00286895/step Wall: 359.206, 0.00286895/step, 0.303982 hours remaining, 205.765625 MB of memory in use. ENERGY: 118560 695.2266 2067.9409 1997.3439 118.5177 -206100.5576 17872.0323 120.5576 0.0000 34083.7031 -149145.2354 297.6615 -183228.9385 -149044.4721 298.3793 88.7162 121.9960 556630.9879 -4.4448 -4.2885 PRESSURE: 118600 -262.371 8.65184 -137.167 12.6267 127.077 159.966 -74.8676 115.494 -100.56 GPRESSURE: 118600 -243.357 44.3291 -130.873 -78.7748 181.593 213.087 -118.953 88.9022 -70.2759 PRESSAVG: 118600 26.9266 8.06314 3.91339 29.9332 70.5568 98.5567 66.9893 56.0891 -22.2331 GPRESSAVG: 118600 31.9517 14.1053 5.90462 24.5752 72.7861 101.008 68.1548 57.4328 -30.4564 TIMING: 118600 CPU: 359.322, 0.00289429/step Wall: 359.322, 0.00289429/step, 0.306634 hours remaining, 205.765625 MB of memory in use. ENERGY: 118600 710.1207 2081.4069 1954.6576 123.2599 -206088.4287 17701.2242 114.3099 0.0000 34169.6401 -149233.8095 298.4120 -183403.4495 -149142.2832 298.4952 -78.6181 -44.0135 556219.5747 25.0834 24.7605 PRESSURE: 118640 -55.8248 166.459 13.5598 108.133 384.99 -162.851 -14.4537 -165.649 21.1819 GPRESSURE: 118640 42.7417 191.924 9.83465 83.7821 398.025 -141.946 -48.3641 -130.079 17.3932 PRESSAVG: 118640 -75.2703 -23.9034 -106.488 -50.1607 144.823 -6.7021 -86.1699 -33.6772 -101.603 GPRESSAVG: 118640 -76.5024 -31.1889 -114.707 -46.8026 141.521 -5.75043 -73.8143 -37.2335 -97.1588 TIMING: 118640 CPU: 359.437, 0.00289479/step Wall: 359.437, 0.00289479/step, 0.306655 hours remaining, 205.765625 MB of memory in use. ENERGY: 118640 735.4974 2001.5574 1997.5648 102.2286 -206315.0338 17928.1159 107.6224 0.0000 34222.4838 -149219.9636 298.8735 -183442.4474 -149120.6573 298.6381 116.7823 152.7200 556078.6088 -10.6832 -10.7134 PRESSURE: 118680 -470.944 90.4766 -127.085 44.5818 -371.474 -14.8643 -112.201 27.2382 87.7831 GPRESSURE: 118680 -396.188 80.6513 -173.046 159.02 -320.402 -109.117 -91.9723 121.894 57.5426 PRESSAVG: 118680 -85.1914 132.583 -31.2001 74.2557 -58 -56.161 -50.6649 -37.0287 82.4764 GPRESSAVG: 118680 -87.5513 140.119 -36.1042 73.5619 -55.0958 -71.625 -48.6834 -27.4949 82.6092 TIMING: 118680 CPU: 359.553, 0.00288962/step Wall: 359.553, 0.00288962/step, 0.306075 hours remaining, 205.765625 MB of memory in use. ENERGY: 118680 693.1211 2058.7840 1974.9219 116.1012 -206012.9739 17465.2143 107.3486 0.0000 34411.8076 -149185.6752 300.5269 -183597.4828 -149086.2784 299.3430 -251.5450 -219.6822 557070.8307 -20.2383 -20.0127 PRESSURE: 118720 -232.819 66.3631 -81.3298 48.964 -267.554 -5.75626 -34.7534 -52.1832 43.5536 GPRESSURE: 118720 -202.792 -22.5393 -101.493 43.993 -218.193 -65.3512 -37.9883 -85.1883 57.9872 PRESSAVG: 118720 -118.31 17.0667 -55.4647 -9.99467 -52.8384 -14.8023 -24.1283 -24.9712 181.039 GPRESSAVG: 118720 -116.441 11.2349 -52.0753 -12.0486 -54.6839 -13.9524 -24.6402 -15.5434 178.973 TIMING: 118720 CPU: 359.668, 0.00288573/step Wall: 359.668, 0.00288573/step, 0.305631 hours remaining, 205.765625 MB of memory in use. ENERGY: 118720 732.9967 2053.2396 1985.5753 114.7152 -205974.8272 17603.2084 110.0905 0.0000 34203.3426 -149171.6588 298.7063 -183375.0014 -149076.1614 299.2986 -152.2729 -120.9991 556499.2774 3.2968 2.6158 PRESSURE: 118760 -70.5967 -102.014 -52.4029 -88.2645 44.2656 138.681 35.4583 52.9842 -323.959 GPRESSURE: 118760 -70.8082 -96.8916 -78.7643 -144.709 97.4932 101.447 169.667 123.293 -275.487 PRESSAVG: 118760 -143.401 -54.2297 34.6723 -52.1562 177.632 80.8492 96.5959 21.0644 -38.2616 GPRESSAVG: 118760 -148.762 -46.4522 36.8082 -48.1793 181.76 81.1743 92.5513 17.243 -37.9107 TIMING: 118760 CPU: 359.784, 0.00288983/step Wall: 359.784, 0.00288983/step, 0.306033 hours remaining, 205.765625 MB of memory in use. ENERGY: 118760 726.4520 2074.7436 2001.5884 115.5745 -205771.2882 17551.6592 119.1956 0.0000 33997.0602 -149185.0147 296.9048 -183182.0749 -149094.9961 297.9471 -116.7632 -82.9341 556403.1818 -1.3435 -1.6376 PRESSURE: 118800 -97.8935 -44.396 -112.229 -20.8804 43.9505 340.035 -65.3148 265.713 -5.08169 GPRESSURE: 118800 -26.5491 -58.4001 -152.096 -84.1458 13.3103 253.46 -49.3074 245.789 56.0131 PRESSAVG: 118800 -57.1551 -102.396 -87.6509 -90.4955 -94.244 182.114 -9.33849 91.0657 -72.3753 GPRESSAVG: 118800 -51.0652 -113.054 -84.0055 -96.2931 -101.603 184.965 -17.4342 79.496 -71.4413 TIMING: 118800 CPU: 359.899, 0.00287624/step Wall: 359.899, 0.00287623/step, 0.304561 hours remaining, 205.765625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 118800 735.9163 2029.2601 1958.6469 116.7467 -206225.4641 17716.6035 118.1461 0.0000 34269.5220 -149280.6225 299.2843 -183550.1445 -149181.6305 297.4798 -19.6749 14.2581 555204.8670 -74.5915 -74.7030 PRESSURE: 118840 82.9797 50.8923 226.463 81.294 -48.0071 46.7187 191.597 34.3484 -18.4536 GPRESSURE: 118840 115.527 13.0872 170.773 31.9949 8.49544 169.86 178.987 -2.50408 -0.29687 PRESSAVG: 118840 43.0219 -89.0019 -5.36842 -58.2426 -5.91375 175.253 -8.54249 136.118 91.1733 GPRESSAVG: 118840 39.9186 -84.2031 -6.70825 -57.8506 -5.24968 171.051 -14.679 137.613 92.9226 TIMING: 118840 CPU: 360.015, 0.00290089/step Wall: 360.015, 0.00290089/step, 0.30714 hours remaining, 205.765625 MB of memory in use. ENERGY: 118840 725.5365 2036.9541 1969.6307 94.2491 -206425.2487 17884.2966 119.9255 0.0000 34359.5519 -149235.1043 300.0705 -183594.6562 -149137.4647 298.7649 5.5064 41.2417 555186.2819 42.7605 42.5305 PRESSURE: 118880 -281.63 263.471 -141.255 251.133 -158.337 81.0343 -165.805 145.223 -91.9461 GPRESSURE: 118880 -231.076 309.62 -167.842 235.102 -193.721 18.5422 -77.7985 119.584 -5.53412 PRESSAVG: 118880 -88.7791 139.336 94.82 148.63 80.6554 28.6313 54.4715 63.4572 8.21026 GPRESSAVG: 118880 -90.6189 144.752 100.394 149.194 87.3084 32.5143 65.6668 62.2678 4.09561 TIMING: 118880 CPU: 360.129, 0.00285123/step Wall: 360.129, 0.00285124/step, 0.301851 hours remaining, 205.765625 MB of memory in use. ENERGY: 118880 731.9215 2031.1095 1978.5237 125.3451 -206086.2596 17632.1391 111.2700 0.0000 34308.4961 -149167.4548 299.6246 -183475.9508 -149076.0198 300.0167 -177.3044 -143.4436 556373.1589 0.0289 0.2617 PRESSURE: 118920 -185.553 -12.8163 82.1306 -20.0535 -33.2172 -30.938 189.885 4.63626 -267.891 GPRESSURE: 118920 -116.548 -11.4458 48.9415 -82.3741 -2.95435 10.4445 133.063 -44.0137 -254.813 PRESSAVG: 118920 -20.215 -1.93514 -3.78143 -13.6594 16.8648 -1.59569 26.3112 38.9273 122.937 GPRESSAVG: 118920 -20.1317 -4.76948 0.426663 -13.3377 10.2788 3.72318 27.6794 38.4172 130.158 TIMING: 118920 CPU: 360.245, 0.00288555/step Wall: 360.245, 0.00288555/step, 0.305452 hours remaining, 205.765625 MB of memory in use. ENERGY: 118920 739.0547 2045.8526 1986.2441 106.8346 -206025.1927 17668.3792 114.1131 0.0000 34243.6550 -149121.0594 299.0584 -183364.7144 -149021.7626 299.2482 -162.2205 -124.7716 557294.1116 39.8623 40.1016 PRESSURE: 118960 -262.857 68.6231 -318.14 96.3068 -172.588 30.6861 -99.9814 59.8955 -104.632 GPRESSURE: 118960 -199.953 23.1812 -297.457 44.2066 -174.587 17.9898 -117.651 79.1811 -56.6811 PRESSAVG: 118960 15.0266 -9.25689 -114.438 3.64616 9.29587 64.6473 52.6335 106.962 -39.0199 GPRESSAVG: 118960 18.2956 -9.2977 -121.834 4.80014 13.2293 58.6277 50.2699 114.483 -46.1803 TIMING: 118960 CPU: 360.361, 0.00292018/step Wall: 360.361, 0.00292018/step, 0.309085 hours remaining, 205.765625 MB of memory in use. ENERGY: 118960 746.9938 2042.6098 2014.9243 112.2243 -205874.1507 17552.9996 114.6458 0.0000 34170.9306 -149118.8225 298.4232 -183289.7530 -149021.2778 299.7812 -180.0258 -143.7402 557334.5835 -4.8992 -4.8852 PRESSURE: 119000 69.2134 -122.055 -89.297 -89.1959 10.8411 -108.228 159.888 -129.179 -80.2111 GPRESSURE: 119000 68.9721 -81.8873 -68.9048 -60.475 61.714 -93.1932 225.783 -96.7981 -21.4351 PRESSAVG: 119000 -9.83548 -36.1001 -253.931 -11.445 32.3773 -95.791 -1.60143 -96.2735 33.609 GPRESSAVG: 119000 -7.68998 -37.9972 -256.384 -13.0012 29.4502 -87.1066 -3.56649 -105.391 34.613 TIMING: 119000 CPU: 360.478, 0.00292245/step Wall: 360.478, 0.00292245/step, 0.309293 hours remaining, 205.765625 MB of memory in use. ENERGY: 119000 724.1452 1985.4462 1992.6645 109.8106 -206200.3136 17771.6093 109.5537 0.0000 34459.7230 -149047.3610 300.9453 -183507.0840 -148945.5542 299.5433 -0.0522 36.4170 556919.1917 18.7169 18.7911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE Equilibration.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 -141.144 -19.9617 -242.992 28.2304 -84.4026 -26.6008 -77.7883 -48.9354 -188.503 GPRESSURE: 119040 -70.2834 -32.077 -230.826 37.4996 -55.2555 -82.5104 -12.2272 7.03111 -171.13 PRESSAVG: 119040 -2.65924 -97.5973 -97.2948 -47.999 -14.4705 -34.7428 106.872 -53.5152 7.81787 GPRESSAVG: 119040 -2.59151 -96.8068 -93.4237 -46.2418 -10.8292 -41.238 109.498 -41.4292 5.98532 TIMING: 119040 CPU: 360.826, 0.00869997/step Wall: 360.826, 0.00869997/step, 0.92065 hours remaining, 205.890625 MB of memory in use. ENERGY: 119040 751.6725 2047.3176 1995.5587 105.2192 -206263.6220 17852.3899 117.1300 0.0000 34412.5425 -148981.7916 300.5333 -183394.3341 -148889.2400 300.2686 -138.0163 -98.8897 556713.9288 -3.1040 -2.4784 PRESSURE: 119080 -23.2193 25.0003 51.1763 93.6542 80.5084 168.067 150.967 163.135 104.622 GPRESSURE: 119080 -71.799 -30.6599 81.2542 111.12 130.738 117.725 113.342 137.575 190.308 PRESSAVG: 119080 -8.31845 57.1971 -89.6532 112.744 -17.8732 34.4419 41.2531 10.6239 -80.7578 GPRESSAVG: 119080 -11.6243 55.8626 -97.7452 112.515 -17.5306 26.1532 42.6364 6.83625 -77.7055 TIMING: 119080 CPU: 360.942, 0.00288676/step Wall: 360.942, 0.00288677/step, 0.305452 hours remaining, 205.890625 MB of memory in use. ENERGY: 119080 737.8025 2056.1626 2009.8397 111.9689 -206173.7617 17813.7086 106.7470 0.0000 34308.1868 -149029.3456 299.6219 -183337.5324 -148932.1072 299.3369 53.9704 83.0823 555738.4833 -35.6498 -35.6201 PRESSURE: 119120 -12.3121 -100.433 141.103 -11.0472 93.1975 -39.1103 150.539 -115.641 -58.9568 GPRESSURE: 119120 117.124 -69.5403 208.535 -40.2335 59.7122 -40.7664 91.9389 -25.9647 -61.8385 PRESSAVG: 119120 -35.4323 -46.5239 44.9291 35.3704 59.6738 -7.79434 100.578 -26.0007 -3.68552 GPRESSAVG: 119120 -33.7227 -44.9136 49.538 32.643 60.3093 4.10452 97.4716 -31.7041 -6.16065 TIMING: 119120 CPU: 361.058, 0.00290425/step Wall: 361.058, 0.00290425/step, 0.307269 hours remaining, 205.890625 MB of memory in use. ENERGY: 119120 736.7121 2066.1498 1994.7743 108.4097 -206241.3469 17905.1120 109.9464 0.0000 34342.9115 -148977.3311 299.9252 -183320.2426 -148870.1977 299.8954 7.3096 38.3325 556036.4946 6.8520 6.8087 PRESSURE: 119160 102.2 -178.67 -34.0218 -170.259 9.93793 -33.893 -72.1585 -104.57 171.395 GPRESSURE: 119160 138.775 -142.112 -5.23573 -125.131 30.5908 -47.9064 -111.471 -110.636 212.474 PRESSAVG: 119160 50.4527 -13.5705 108.189 23.7517 -54.1606 19.2976 79.6099 -83.3237 -35.6712 GPRESSAVG: 119160 49.1999 -13.0608 103.86 26.1386 -51.6882 13.2309 79.9053 -86.8378 -36.2717 TIMING: 119160 CPU: 361.174, 0.00290314/step Wall: 361.174, 0.00290314/step, 0.30712 hours remaining, 205.890625 MB of memory in use. ENERGY: 119160 747.0415 2072.9131 1995.1119 117.7302 -206543.5006 18133.1191 116.7340 0.0000 34295.7039 -149065.1470 299.5129 -183360.8509 -148966.9079 299.6933 94.5110 127.2799 555777.9695 -13.1263 -12.9200 PRESSURE: 119200 19.4627 -41.2014 47.7525 -54.3112 64.4799 -68.5338 72.1585 -85.5418 -64.7651 GPRESSURE: 119200 96.139 -22.0015 83.7194 -116.809 101.697 -154.626 25.3133 -49.4392 -92.5955 PRESSAVG: 119200 36.6644 -98.1732 -12.9189 -92.7687 12.438 -22.9277 -17.3118 -60.3158 -63.1724 GPRESSAVG: 119200 39.3352 -94.3154 -12.7952 -91.3541 5.96507 -20.781 -15.6092 -66.6634 -59.2209 TIMING: 119200 CPU: 361.289, 0.0028831/step Wall: 361.289, 0.0028831/step, 0.304967 hours remaining, 205.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 119200 764.0040 2055.0948 2000.7934 127.2522 -206198.6425 17870.1888 102.5300 0.0000 34146.4183 -149132.3609 298.2092 -183278.7792 -149039.7152 298.6200 6.3925 35.0800 555435.7806 -4.6900 -4.6402 PRESSURE: 119240 83.6026 36.9184 -166.198 35.4503 -222.608 138.034 -148.74 72.3149 -65.5625 GPRESSURE: 119240 117.405 23.4952 -119.831 96.163 -201.21 65.5855 -145.176 89.0402 -17.3732 PRESSAVG: 119240 60.1451 3.57724 -65.2051 -9.08386 -122.215 -2.14871 -40.6187 -54.0575 51.2754 GPRESSAVG: 119240 57.6907 2.22211 -57.6382 -10.3557 -121.148 2.52141 -40.9035 -57.1243 51.2224 TIMING: 119240 CPU: 361.405, 0.00288899/step Wall: 361.405, 0.002889/step, 0.305559 hours remaining, 205.890625 MB of memory in use. ENERGY: 119240 711.4347 2098.5823 1988.9111 110.9942 -206325.9423 17755.5418 113.2507 0.0000 34329.7619 -149217.4656 299.8103 -183547.2275 -149134.5985 298.5246 -68.1893 -33.7262 555413.6088 -3.5983 -4.0782 PRESSURE: 119280 -14.2687 -19.1328 182.515 43.4822 -25.0978 -38.7378 137.743 20.2509 4.53208 GPRESSURE: 119280 -8.89995 -2.4496 130.377 8.28828 37.6698 25.7287 144.939 2.56234 39.1543 PRESSAVG: 119280 132.327 -66.0818 31.4847 -26.0566 -58.6831 84.6409 14.562 70.2957 -49.439 GPRESSAVG: 119280 128.601 -64.6512 17.5018 -29.5934 -58.7993 83.4925 21.5004 81.7425 -45.5 TIMING: 119280 CPU: 361.521, 0.00289892/step Wall: 361.521, 0.00289892/step, 0.306577 hours remaining, 205.890625 MB of memory in use. ENERGY: 119280 731.2582 2080.4128 1976.5545 106.7090 -206246.8435 17753.0042 113.7094 0.0000 34265.0188 -149220.1767 299.2449 -183485.1954 -149128.3706 298.6985 -11.6115 22.6414 554789.3304 8.0682 8.1006 PRESSURE: 119320 9.20034 -30.3176 118.012 -12.2649 -140.236 -171.787 128.605 -73.4785 30.0609 GPRESSURE: 119320 90.2991 -64.0002 92.8868 75.2816 -123.757 -114.684 133.633 -131.016 44.2419 PRESSAVG: 119320 -45.6042 -53.5331 33.1007 -9.68386 -10.0511 -133.532 16.3364 -36.8104 48.3024 GPRESSAVG: 119320 -43.4897 -60.8587 36.9217 -5.85907 -7.74261 -130.066 8.19549 -38.3312 43.2492 TIMING: 119320 CPU: 361.638, 0.00292137/step Wall: 361.638, 0.00292137/step, 0.308918 hours remaining, 205.890625 MB of memory in use. ENERGY: 119320 725.5398 2075.5641 1978.8356 109.8594 -206040.1336 17636.1788 113.9200 0.0000 34142.7508 -149257.4850 298.1771 -183400.2358 -149156.9434 299.6614 -33.6582 3.5946 554882.9704 -2.4510 -2.6610 PRESSURE: 119360 -26.7858 137.674 201.395 95.7849 -197.573 -125.655 220.959 -38.3299 131.156 GPRESSURE: 119360 51.4287 142.842 145.72 14.7527 -218.268 -220.322 150.622 79.8825 167.3 PRESSAVG: 119360 107.599 0.622692 76.0187 -10.9833 -191.946 -93.8349 92.1306 -8.20036 -21.7534 GPRESSAVG: 119360 106.014 1.48474 70.1521 -8.18825 -194.174 -104.384 98.8669 0.560393 -18.2578 TIMING: 119360 CPU: 361.755, 0.00291984/step Wall: 361.755, 0.00291984/step, 0.308725 hours remaining, 205.890625 MB of memory in use. ENERGY: 119360 737.4332 2117.2648 2004.9704 107.3212 -206023.5176 17578.1312 122.3113 0.0000 34066.4697 -149289.6157 297.5110 -183356.0855 -149191.0381 298.7131 -31.0676 0.1536 554597.2979 -35.3668 -35.4725 PRESSURE: 119400 106.881 109.096 260.836 45.4738 303.945 -100.867 239.843 -91.6214 -123.973 GPRESSURE: 119400 114.281 115.555 307.235 5.1881 335.946 -108.534 186.514 -83.7722 -49.4222 PRESSAVG: 119400 -35.7416 124.373 98.492 59.2093 -16.8251 -109.356 89.6803 -53.8313 -36.7845 GPRESSAVG: 119400 -38.4378 127.056 110.207 58.8913 -13.459 -108.41 86.1765 -55.4739 -38.1881 TIMING: 119400 CPU: 361.871, 0.0028994/step Wall: 361.871, 0.0028994/step, 0.306531 hours remaining, 205.890625 MB of memory in use. ENERGY: 119400 698.0741 2061.8470 2008.1784 124.7751 -206344.9105 17904.7799 124.3731 0.0000 34161.3204 -149261.5625 298.3393 -183422.8829 -149173.5093 298.7082 95.6177 133.6015 554347.0063 -29.7837 -30.0283 PRESSURE: 119440 -225.492 30.3657 52.3466 -10.8382 136.352 -7.26889 146.822 -66.1722 -83.9365 GPRESSURE: 119440 -196.971 -72.5103 34.0333 52.842 147.663 -1.87588 78.1002 -65.2959 -25.6177 PRESSAVG: 119440 32.9955 28.1312 75.5918 -18.9674 47.1496 -32.3391 101.143 -65.4756 -20.1621 GPRESSAVG: 119440 33.7271 21.6174 76.1502 -14.9371 44.5992 -31.3612 99.6628 -66.7085 -16.5366 TIMING: 119440 CPU: 361.986, 0.00288375/step Wall: 361.986, 0.00288375/step, 0.304844 hours remaining, 205.890625 MB of memory in use. ENERGY: 119440 733.8274 2027.8388 1992.4961 118.6053 -206221.6756 17734.9686 122.4489 0.0000 34207.6651 -149283.8255 298.7440 -183491.4906 -149194.6137 298.8582 -57.6922 -24.9751 554870.1091 19.9943 20.5966 PRESSURE: 119480 216.888 110.213 -37.5742 37.1974 85.638 51.4862 112.072 -10.1798 -65.1947 GPRESSURE: 119480 233.961 57.6253 -133.105 99.654 165.295 35.0281 162.477 -8.45045 -60.4329 PRESSAVG: 119480 -28.5565 119.822 -31.5072 61.7664 35.3406 -21.0199 107.425 -85.4143 -31.5415 GPRESSAVG: 119480 -23.9274 128.028 -27.9066 51.5777 33.08 -17.2739 101.517 -90.8726 -33.2976 TIMING: 119480 CPU: 362.102, 0.00289531/step Wall: 362.102, 0.00289531/step, 0.306034 hours remaining, 205.890625 MB of memory in use. ENERGY: 119480 748.5248 2057.1013 1999.5015 123.8528 -206618.8933 18011.2400 122.5134 0.0000 34263.5980 -149292.5615 299.2325 -183556.1595 -149202.7291 298.5804 79.1105 112.9411 554862.3304 -8.2525 -8.0483 PRESSURE: 119520 -203.217 56.936 59.3808 -15.5095 232.441 -59.3096 148.026 -131.008 205.136 GPRESSURE: 119520 -148.147 -23.8016 16.7707 23.8373 267.52 -174.295 166.314 -34.6098 213.472 PRESSAVG: 119520 -14.8359 40.861 -104.993 -34.1877 82.1061 30.7693 12.0441 -23.3377 -57.8906 GPRESSAVG: 119520 -14.2605 28.2635 -106.514 -24.429 83.4394 38.3891 12.8545 -29.5009 -58.71 TIMING: 119520 CPU: 362.217, 0.00288926/step Wall: 362.217, 0.00288926/step, 0.305363 hours remaining, 205.890625 MB of memory in use. ENERGY: 119520 730.4705 2053.5967 1982.5383 111.6394 -206549.7956 17907.8165 113.7960 0.0000 34349.8816 -149300.0566 299.9861 -183649.9382 -149206.7900 299.2856 78.1198 110.9481 555221.2445 3.1265 3.4897 PRESSURE: 119560 -179.957 -68.3652 -87.8909 -84.0193 -13.0625 86.1614 -62.2372 -5.90147 -11.0245 GPRESSURE: 119560 -113.33 -57.7135 -101.954 -177.656 8.41038 117.431 -61.7708 -2.94044 -8.1642 PRESSAVG: 119560 23.7953 -40.1702 -87.9814 -82.2571 -11.9501 -31.2713 -42.4134 -110.835 -65.5915 GPRESSAVG: 119560 18.0522 -19.3022 -89.7524 -97.2523 -1.45887 -39.2795 -41.9022 -98.5748 -67.907 TIMING: 119560 CPU: 362.332, 0.0028602/step Wall: 362.332, 0.00286019/step, 0.302258 hours remaining, 205.890625 MB of memory in use. ENERGY: 119560 739.5889 2094.5221 1984.2368 117.2701 -206272.0867 17672.8599 111.9227 0.0000 34269.2874 -149282.3988 299.2822 -183551.6862 -149183.7424 299.2267 -68.0147 -37.6947 555184.9166 -17.9154 -17.1046 PRESSURE: 119600 62.1272 -72.2951 17.9904 -39.7172 1.83273 403.212 1.88339 276.124 -130.469 GPRESSURE: 119600 69.801 -82.4631 -12.4868 -7.38841 0.759503 391.766 -61.1762 234.488 -43.9666 PRESSAVG: 119600 30.7357 -157.433 -44.3442 -155.463 -57.4515 61.853 -43.6721 -43.7985 19.7436 GPRESSAVG: 119600 34.6373 -171.912 -30.6263 -154.758 -65.0681 60.7876 -46.6463 -52.6498 23.3736 TIMING: 119600 CPU: 362.447, 0.00288351/step Wall: 362.447, 0.00288351/step, 0.304691 hours remaining, 205.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 119600 714.3433 2096.9904 2004.4844 126.8162 -206086.9506 17644.5496 112.4172 0.0000 34061.5721 -149325.7774 297.4682 -183387.3495 -149225.1360 298.7887 -22.1697 8.8646 554845.9638 -2.3241 -2.3524 PRESSURE: 119640 -157.516 22.2448 -48.0295 62.4992 -59.2674 122.554 -154.421 62.2381 126.058 GPRESSURE: 119640 -122.267 16.6452 -1.66244 49.1311 -65.6722 122.772 -136.081 41.0854 182.768 PRESSAVG: 119640 -76.4065 -71.182 -69.8829 -31.8095 60.5489 150.144 -131.003 56.9502 103.838 GPRESSAVG: 119640 -75.0537 -65.5808 -80.3606 -22.1207 58.6773 150.716 -125.998 54.3199 104.969 TIMING: 119640 CPU: 362.564, 0.0029131/step Wall: 362.564, 0.0029131/step, 0.307785 hours remaining, 205.890625 MB of memory in use. ENERGY: 119640 746.2406 2080.7872 1949.7420 129.2444 -206121.9063 17710.7606 116.0122 0.0000 34106.7513 -149282.3681 297.8627 -183389.1193 -149186.1267 298.5207 -30.2417 -1.7236 555198.7040 29.3269 29.5310 PRESSURE: 119680 -206.351 17.5622 -3.49698 52.0803 -174.599 204.306 1.09275 93.1257 -28.3252 GPRESSURE: 119680 -150.026 122.344 18.3666 29.729 -121.539 106.846 28.36 107.389 -40.5321 PRESSAVG: 119680 -69.7772 -166.502 16.6813 -125.12 44.9123 126.582 -47.1841 37.2153 65.9186 GPRESSAVG: 119680 -65.1241 -168.299 15.3534 -125.584 46.3097 124.611 -38.974 35.7278 59.8861 TIMING: 119680 CPU: 362.68, 0.00289924/step Wall: 362.68, 0.00289924/step, 0.306289 hours remaining, 205.890625 MB of memory in use. ENERGY: 119680 731.2837 2049.7181 1989.0755 107.4100 -206139.8390 17730.1024 124.2912 0.0000 34084.9336 -149323.0245 297.6722 -183407.9581 -149232.4370 298.0721 -136.4250 -104.0325 555972.0930 13.6846 13.6906 PRESSURE: 119720 -292.425 -107.477 -236.32 -104.998 -147.694 125.096 -203.578 50.9877 -198.881 GPRESSURE: 119720 -271.341 -86.9094 -190.958 -133.028 -106.117 68.1946 -173.213 111.64 -179.54 PRESSAVG: 119720 -90.8759 -26.297 -37.3392 -16.0916 -19.0634 143.285 -4.29094 36.152 4.4262 GPRESSAVG: 119720 -87.0924 -22.4575 -42.8427 -18.917 -24.7105 144.557 -9.88343 40.3631 6.45268 TIMING: 119720 CPU: 362.795, 0.00289879/step Wall: 362.795, 0.00289879/step, 0.306209 hours remaining, 205.890625 MB of memory in use. ENERGY: 119720 765.1413 2014.1659 2004.5751 103.5109 -206276.9940 17796.8178 123.4345 0.0000 34102.9735 -149366.3750 297.8297 -183469.3486 -149274.1615 297.9441 -213.0000 -185.6659 556514.5536 -35.1710 -35.1168 PRESSURE: 119760 -231.569 -107.463 8.42552 -102.751 -84.4208 -11.4217 -88.3108 -62.1371 -78.4043 GPRESSURE: 119760 -230.764 -36.763 69.51 -64.2909 -32.1644 -35.0263 -116.61 -74.3905 -44.2815 PRESSAVG: 119760 -93.2322 -44.769 -19.5076 -40.6277 105.456 49.068 -51.6736 -14.2759 7.21995 GPRESSAVG: 119760 -101.742 -50.6081 -20.6561 -35.2268 116.884 48.7776 -57.8171 -15.1737 3.71683 TIMING: 119760 CPU: 362.911, 0.00288063/step Wall: 362.911, 0.00288063/step, 0.304259 hours remaining, 205.890625 MB of memory in use. ENERGY: 119760 725.9865 2088.6195 2041.0193 108.2239 -206189.4223 17695.9302 117.6378 0.0000 34082.7905 -149329.2147 297.6535 -183412.0052 -149241.6027 299.1409 -131.4648 -102.4033 555897.2362 6.4814 6.2861 PRESSURE: 119800 -562.297 45.8212 46.0674 94.4427 -47.1484 -78.7539 -61.8319 -53.8269 -389.905 GPRESSURE: 119800 -467.906 75.27 106.657 89.734 -68.7388 44.9672 -94.0504 -103.376 -361.378 PRESSAVG: 119800 -104.444 -91.0838 49.6169 -62.937 -68.0052 -4.91924 -59.9236 -12.995 58.7418 GPRESSAVG: 119800 -100.265 -81.9816 44.947 -75.3083 -77.4874 -2.1803 -57.5968 -12.1295 63.2244 TIMING: 119800 CPU: 363.026, 0.00288128/step Wall: 363.026, 0.00288128/step, 0.304295 hours remaining, 205.890625 MB of memory in use. ENERGY: 119800 738.1854 2064.4921 1977.6854 122.1463 -205845.4108 17323.8437 123.2700 0.0000 34133.6504 -149362.1375 298.0977 -183495.7879 -149272.1875 297.9948 -333.1169 -299.3411 556444.3985 -37.9025 -38.1759 PRESSURE: 119840 -57.2622 -190.104 4.52723 -104.949 -260.991 -191.074 -6.9159 -147.648 -37.6947 GPRESSURE: 119840 -27.1282 -228.792 111.493 -114.604 -176.949 -161.5 -68.3508 -97.0487 -57.1161 PRESSAVG: 119840 -20.2888 -36.501 41.4651 43.1065 119.815 -138.935 -11.4499 -88.6485 -15.2486 GPRESSAVG: 119840 -22.4795 -46.4987 55.034 54.7603 121.857 -146.275 -12.1628 -84.5742 -17.0069 TIMING: 119840 CPU: 363.142, 0.00289423/step Wall: 363.142, 0.00289423/step, 0.305631 hours remaining, 205.890625 MB of memory in use. ENERGY: 119840 739.2501 2071.6432 2012.8668 126.5043 -206109.1730 17596.8111 115.3460 0.0000 34179.0517 -149267.6998 298.4942 -183446.7516 -149167.6403 299.5918 -118.6494 -87.0645 556055.7681 28.0925 27.4569 PRESSURE: 119880 -191.047 -94.7143 -77.636 -59.3477 16.7492 19.5073 -29.3205 49.4659 -178.72 GPRESSURE: 119880 -126.05 -117.103 -60.1294 -14.9469 23.986 39.2024 -25.2056 25.6949 -137.515 PRESSAVG: 119880 -59.2643 -71.792 -134.467 -12.4991 113.724 -101.69 -113.564 -78.3207 -8.5306 GPRESSAVG: 119880 -57.2853 -69.7371 -138.244 -18.5297 112.307 -101.042 -111.129 -77.1598 -7.60085 TIMING: 119880 CPU: 363.256, 0.00286129/step Wall: 363.256, 0.00286129/step, 0.30212 hours remaining, 205.890625 MB of memory in use. ENERGY: 119880 741.7221 2108.4555 2006.3421 124.2757 -206123.7167 17724.1896 109.8282 0.0000 34029.0961 -149279.8074 297.1846 -183308.9035 -149187.3396 298.3288 -117.6726 -79.8599 556469.0316 15.3098 15.8071 PRESSURE: 119920 57.2723 -114.524 -142.144 -117.007 -100.82 73.5647 -101.56 43.7154 -173.09 GPRESSURE: 119920 61.718 -150.881 -90.9254 -146.071 -66.1632 161.69 -38.0391 -3.6454 -115.838 PRESSAVG: 119920 84.7935 -98.302 -32.2402 -83.5654 -11.2297 -6.52701 1.64457 17.7251 -40.0275 GPRESSAVG: 119920 84.0202 -106.3 -28.9106 -87.5433 -8.55868 -12.9776 -3.18056 29.0697 -42.4885 TIMING: 119920 CPU: 363.371, 0.00287127/step Wall: 363.371, 0.00287127/step, 0.303142 hours remaining, 205.890625 MB of memory in use. ENERGY: 119920 714.0753 2044.3815 1973.1350 120.3559 -205939.3885 17572.3560 108.4935 0.0000 34178.6956 -149227.8956 298.4910 -183406.5912 -149128.3228 298.0046 -72.2126 -40.0942 556562.2576 11.1788 10.9910 PRESSURE: 119960 -160.881 81.4518 -127.558 79.6976 -490.875 59.945 -58.4076 -56.3222 -183.118 GPRESSURE: 119960 -182.13 85.9956 -162.698 25.6923 -395.728 95.1931 -50.1788 -68.8859 -157.547 PRESSAVG: 119960 30.4251 -72.5185 -144.157 -75.8745 -49.4148 91.3255 -77.1896 -7.19875 80.5867 GPRESSAVG: 119960 24.8041 -64.6887 -154.658 -74.9429 -47.4077 105.479 -69.9839 -26.8309 84.0538 TIMING: 119960 CPU: 363.487, 0.00289791/step Wall: 363.487, 0.00289791/step, 0.305923 hours remaining, 205.890625 MB of memory in use. ENERGY: 119960 748.0429 2119.8923 1986.7421 118.6556 -205698.1227 17489.5083 116.2099 0.0000 33916.6237 -149202.4479 296.2023 -183119.0716 -149103.0048 297.9985 -278.2912 -245.1347 557197.1223 20.5323 20.4834 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 120000 -331.663 148.206 -285.041 112.281 -237.072 68.4312 -233.768 18.0436 -56.6829 GPRESSURE: 120000 -307.532 143.636 -305.26 155.099 -286.433 -48.7181 -198.061 21.5404 67.0643 PRESSAVG: 120000 -37.8004 175.32 -210.294 153.03 -133.334 54.9742 -161.847 -26.0307 101.714 GPRESSAVG: 120000 -28.1444 178.357 -211.279 160.839 -140.553 62.6829 -167.004 -24.7261 99.7958 TIMING: 120000 CPU: 363.62, 0.00332107/step Wall: 363.62, 0.00332106/step, 0.350557 hours remaining, 205.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 738.8741 2074.6232 1989.1972 108.5484 -205678.4022 17402.7224 113.7906 0.0000 34149.3259 -149101.3205 298.2346 -183250.6464 -149006.9893 297.8121 -208.4728 -175.6337 557032.8063 -23.1399 -22.9671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 PRESSURE: 120040 113.836 -8.34597 -151.06 -52.12 -252.742 -228.524 -53.4804 -159.288 103.043 GPRESSURE: 120040 158.708 -62.7211 -192.227 -21.8241 -236.13 -270.245 8.88155 -110.569 141.976 PRESSAVG: 120040 28.4388 29.5903 -207.51 -0.487924 -74.7851 -87.7198 -126.956 -72.7664 32.9784 GPRESSAVG: 120040 21.0389 29.9524 -199.936 -8.1528 -69.2657 -94.7988 -128.021 -67.1083 35.4966 TIMING: 120040 CPU: 363.739, 0.00297592/step Wall: 363.739, 0.00297592/step, 0.314092 hours remaining, 205.890625 MB of memory in use. ENERGY: 120040 710.8111 2110.7645 1981.7437 110.2614 -206220.3596 17615.9681 115.6363 0.0000 34450.7089 -149124.4657 300.8666 -183575.1746 -149022.7820 299.4426 -11.9544 21.5178 556846.8175 -4.4560 -4.2434 PRESSURE: 120080 184.132 19.2503 33.5951 2.15313 20.465 -121.124 128.204 -45.3641 42.6899 GPRESSURE: 120080 191.105 -71.6901 1.66308 50.4724 65.3852 -107.755 48.8928 18.8096 75.2652 PRESSAVG: 120080 141.091 -46.304 -166.296 -84.3207 -83.2554 -82.91 -67.0469 -13.61 66.237 GPRESSAVG: 120080 143.69 -43.693 -167.541 -75.1679 -80.5216 -89.1689 -57.6159 -14.4692 60.1584 TIMING: 120080 CPU: 363.856, 0.00293502/step Wall: 363.856, 0.00293502/step, 0.309742 hours remaining, 205.890625 MB of memory in use. ENERGY: 120080 752.4298 2096.2342 1993.6704 135.0264 -206076.4711 17846.2272 125.0199 0.0000 34077.0240 -149050.8392 297.6031 -183127.8632 -148954.1094 299.7115 82.4289 110.5852 557739.5459 41.3577 41.1091 PRESSURE: 120120 20.9078 -249.197 -167.168 -255.773 178.228 -171.29 -55.1498 -100.561 -200.711 GPRESSURE: 120120 11.0221 -218.796 -77.7478 -259.592 181.932 -250.729 -93.7898 -66.1912 -110.449 PRESSAVG: 120120 14.0665 19.6655 -165.657 15.9827 -51.639 -141.392 -64.2471 -53.2291 -16.364 GPRESSAVG: 120120 8.08598 22.9503 -159.909 5.79816 -55.7675 -149.337 -76.2042 -42.7621 -6.11526 TIMING: 120120 CPU: 363.972, 0.00289994/step Wall: 363.972, 0.00289994/step, 0.306009 hours remaining, 205.890625 MB of memory in use. ENERGY: 120120 738.3225 2083.5724 2000.2176 124.5434 -206188.8188 17941.6222 117.3599 0.0000 34133.1943 -149049.9865 298.0937 -183183.1808 -148954.7726 298.3793 -0.5250 27.5018 558365.3590 -17.9788 -17.9323 PRESSURE: 120160 217.774 55.0349 -176.059 12.5194 190.856 -162.07 -85.9455 -48.2253 25.9626 GPRESSURE: 120160 244.216 24.131 -198.579 80.8776 241.73 -195.317 -136.171 64.9516 62.0215 PRESSAVG: 120160 -79.7964 35.7734 -126.085 19.5019 66.5246 -119.641 -14.7429 -33.6061 -12.8667 GPRESSAVG: 120160 -70.9182 33.0611 -131.137 23.9184 67.2722 -107.529 -7.46286 -45.6895 -23.0313 TIMING: 120160 CPU: 364.089, 0.0029165/step Wall: 364.089, 0.0029165/step, 0.307723 hours remaining, 205.890625 MB of memory in use. ENERGY: 120160 791.0619 2043.1926 1985.8317 121.4420 -206621.5999 18297.3895 113.1561 0.0000 34204.9745 -149064.5514 298.7206 -183269.5260 -148977.2521 298.8957 144.8644 182.6558 557443.2371 -8.7128 -8.8924 PRESSURE: 120200 18.0259 32.3526 -87.5997 -29.0679 -90.3736 -13.4341 -103.904 97.1549 -16.9642 GPRESSURE: 120200 26.9354 63.5236 -86.6652 -118.78 -54.9788 19.3453 -131.527 36.393 35.7524 PRESSAVG: 120200 97.9397 48.7296 -132.68 -9.53078 -63.7053 -40.3443 -102.479 69.4723 29.7824 GPRESSAVG: 120200 93.8308 47.2597 -133.007 -9.14495 -63.6351 -39.0794 -102.533 60.7125 33.942 TIMING: 120200 CPU: 364.204, 0.00288772/step Wall: 364.204, 0.00288772/step, 0.304655 hours remaining, 205.890625 MB of memory in use. ENERGY: 120200 741.2341 2050.7177 1994.6017 118.4353 -206363.8274 17904.9693 108.9960 0.0000 34464.7832 -148980.0901 300.9895 -183444.8733 -148878.4623 299.7803 -29.7707 2.5697 557917.3861 21.3389 21.3792 PRESSURE: 120240 -39.6967 -11.1095 124.514 -58.4179 250.013 -427.858 134.564 -346.76 305.638 GPRESSURE: 120240 -19.1088 -11.9562 186.827 -78.9841 339.983 -284.5 125.296 -375.533 299.396 PRESSAVG: 120240 68.9934 17.0664 -44.6509 -30.2362 59.1351 -88.4604 -51.8788 9.50314 -16.5794 GPRESSAVG: 120240 71.9295 15.1742 -48.3883 -30.4373 53.941 -87.7162 -55.7591 12.7706 -14.0573 TIMING: 120240 CPU: 364.321, 0.00292345/step Wall: 364.321, 0.00292345/step, 0.308392 hours remaining, 205.890625 MB of memory in use. ENERGY: 120240 740.1935 2165.5251 2000.8787 114.7269 -206672.5180 18221.7647 103.4546 0.0000 34413.3981 -148912.5764 300.5408 -183325.9746 -148817.7357 299.2083 171.9847 206.7567 557075.6719 37.1830 37.2711 PRESSURE: 120280 41.1247 29.3593 -44.8896 26.3769 -334.895 -72.9247 -11.0686 25.4599 -22.4873 GPRESSURE: 120280 31.5598 60.9135 -40.3575 -21.182 -278.788 -104.672 -122.657 -16.9673 23.561 PRESSAVG: 120280 -42.4888 18.7164 -34.3721 -11.7222 -14.3898 -76.1294 -2.9385 -2.85222 -51.9401 GPRESSAVG: 120280 -42.9306 6.19053 -38.0863 1.01587 -14.9685 -75.3953 -2.18864 2.63294 -50.4297 TIMING: 120280 CPU: 364.438, 0.00290417/step Wall: 364.438, 0.00290417/step, 0.306326 hours remaining, 205.890625 MB of memory in use. ENERGY: 120280 720.6569 2123.5042 2041.8487 114.6212 -206236.5797 17875.5188 108.9344 0.0000 34304.7365 -148946.7590 299.5918 -183251.4955 -148852.4744 300.1951 -105.4193 -74.5557 558233.1279 -36.2729 -36.1096 LDB: ============= START OF LOAD BALANCING ============== 367.847 LDB: ============== END OF LOAD BALANCING =============== 367.847 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 367.848 PRESSURE: 120320 -215.279 -39.4329 65.7276 -29.0058 153.307 -85.3648 128.878 24.0696 -314.028 GPRESSURE: 120320 -146.544 -49.2301 100.672 -14.2255 136.509 -121.616 56.0786 56.8429 -281.768 PRESSAVG: 120320 45.7454 -41.7352 -49.1897 -36.1909 101.295 -123.271 1.11461 -11.5795 -136.78 GPRESSAVG: 120320 50.9369 -35.1403 -39.2268 -55.1279 103.883 -128.123 -1.51817 -15.3037 -143.638 TIMING: 120320 CPU: 364.555, 0.00292465/step Wall: 364.555, 0.00292465/step, 0.308453 hours remaining, 206.640625 MB of memory in use. ENERGY: 120320 740.9141 2072.7785 1985.7302 122.4537 -206270.9525 17795.3630 114.6764 0.0000 34534.1305 -148904.9061 301.5952 -183439.0366 -148803.8988 300.0509 -125.3334 -97.2674 557427.3702 3.4201 3.7276 PRESSURE: 120360 -47.3048 -81.1239 -15.4958 -53.9573 87.625 -61.9971 16.0836 -12.1563 181.8 GPRESSURE: 120360 -15.7103 -86.1208 -47.2833 -63.0006 121.811 -67.5094 21.0713 74.5543 214.417 PRESSAVG: 120360 -127.315 -29.9149 -13.5226 -3.56345 204.712 -102.452 33.1287 -21.6068 -22.9386 GPRESSAVG: 120360 -131.827 -22.1149 -22.0992 3.3873 208.31 -102.04 32.505 -21.1713 -22.6027 TIMING: 120360 CPU: 364.67, 0.00289289/step Wall: 364.67, 0.00289289/step, 0.305071 hours remaining, 206.710938 MB of memory in use. ENERGY: 120360 715.5455 2058.1513 1987.6399 109.5265 -206257.0616 18008.5136 115.5128 0.0000 34251.3398 -149010.8321 299.1255 -183262.1719 -148909.2436 300.7466 74.0402 106.8394 558089.7893 18.1528 17.9602 LDB: ============= START OF LOAD BALANCING ============== 368.137 LDB: Largest compute 4820 load 0.029023 is 24.7% of average load 0.117534 LDB: Average compute 0.001716 is 1.5% of average load 0.117534 LDB: TIME 368.14 LOAD: AVG 0.117534 MAX 0.162005 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.711 MB LDB: TIME 368.14 LOAD: AVG 0.117534 MAX 0.162005 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: TIME 368.14 LOAD: AVG 0.117534 MAX 0.162005 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 368.142 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 368.146 PRESSURE: 120400 56.7601 -111.399 -91.193 -138.147 -148.705 112.572 -122.04 145.93 52.9919 GPRESSURE: 120400 43.9249 -53.6864 -60.6192 -127.299 -82.2617 111.654 -166.627 84.3617 98.5807 PRESSAVG: 120400 99.956 -89.4971 -93.5135 -88.612 -35.353 98.7285 -89.8872 160.426 33.2503 GPRESSAVG: 120400 96.4629 -90.0096 -88.3386 -82.2994 -33.8903 99.8812 -80.8963 160.794 34.8692 TIMING: 120400 CPU: 364.795, 0.00311766/step Wall: 364.795, 0.00311766/step, 0.328739 hours remaining, 205.289062 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: 120400 759.4009 2016.3269 1969.0574 114.8848 -206174.7766 17927.2456 114.4681 0.0000 34277.1255 -148996.2675 299.3507 -183273.3930 -148893.6392 300.1302 -12.9845 20.0813 557972.7137 32.6178 32.4806 PRESSURE: 120440 -264.607 -147.52 139.827 -196.838 -198.448 249.102 141.841 88.408 -104.65 GPRESSURE: 120440 -204.169 -228.394 118.341 -161.23 -153.742 243.318 131.559 41.091 -94.6474 PRESSAVG: 120440 41.8569 -92.6623 9.44822 -129.558 -5.27288 20.3372 -2.92652 -53.1241 -0.479032 GPRESSAVG: 120440 46.6806 -98.7873 -2.07638 -138.675 -11.4513 21.5659 -6.61249 -56.4736 0.263988 TIMING: 120440 CPU: 364.911, 0.00290774/step Wall: 364.911, 0.00290774/step, 0.306573 hours remaining, 205.289062 MB of memory in use. ENERGY: 120440 759.7411 2075.3506 1972.3231 110.9168 -206049.3004 17691.2107 117.6295 0.0000 34331.3251 -148990.8036 299.8240 -183322.1287 -148896.5185 299.5282 -189.2351 -150.8529 557574.2398 12.0350 11.8311 PRESSURE: 120480 75.132 -145.626 -51.6901 -140.2 88.9871 250.47 -110.726 -73.4388 104.971 GPRESSURE: 120480 87.6865 -167.991 -95.4238 -145.224 142.055 218.485 52.7468 -98.5912 128.047 PRESSAVG: 120480 -46.4066 -131.501 -133.809 -165.29 -73.818 228.66 -169.321 -22.2938 10.8994 GPRESSAVG: 120480 -45.8786 -121.851 -119.792 -163.853 -70.8136 229.797 -168.933 -26.0531 6.30235 TIMING: 120480 CPU: 365.027, 0.00289275/step Wall: 365.027, 0.00289275/step, 0.30496 hours remaining, 205.289062 MB of memory in use. ENERGY: 120480 728.3356 2168.8382 1977.0749 107.3270 -206281.0731 18007.6075 127.3488 0.0000 34158.0564 -149006.4846 298.3108 -183164.5410 -148907.5115 299.2005 89.6968 119.2629 556676.5749 -36.4418 -36.7966 PRESSURE: 120520 -139.937 -100.016 30.0968 -54.5322 -54.664 179.099 35.144 -85.6646 107.183 GPRESSURE: 120520 -110.994 -97.5985 -53.9837 -40.2824 -48.9684 183.081 9.90309 -58.039 187.205 PRESSAVG: 120520 -64.3598 -131.395 -33.828 -91.7105 3.68908 226.639 -51.3905 -93.7198 82.7612 GPRESSAVG: 120520 -60.3741 -138.343 -41.6007 -85.2943 -0.00555565 223.172 -58.2499 -85.714 81.3707 TIMING: 120520 CPU: 365.144, 0.00291703/step Wall: 365.144, 0.00291703/step, 0.307487 hours remaining, 205.289062 MB of memory in use. ENERGY: 120520 740.6280 2040.6740 2000.4132 120.7665 -206345.2507 17861.2286 129.0248 0.0000 34452.3837 -149000.1319 300.8812 -183452.5156 -148902.8420 299.1327 -29.1392 9.0808 556684.6761 7.3635 6.9970 PRESSURE: 120560 113.876 -326.069 9.73709 -271.047 149.206 -7.06968 41.4694 -128.087 -225.791 GPRESSURE: 120560 153.99 -287.822 -12.299 -242.319 174.63 11.6939 115.476 -131.574 -200.703 PRESSAVG: 120560 -56.6016 -154.656 -24.4088 -102.441 5.41384 116.174 -14.5572 -64.6188 47.1765 GPRESSAVG: 120560 -61.588 -160.296 -23.8328 -105.747 4.14978 118.495 -4.19708 -64.3243 53.5319 TIMING: 120560 CPU: 365.259, 0.00288752/step Wall: 365.259, 0.00288752/step, 0.304345 hours remaining, 205.289062 MB of memory in use. ENERGY: 120560 733.7444 2075.4897 1981.1745 109.0615 -206614.1191 18013.2016 113.7600 0.0000 34645.4444 -148942.2430 302.5673 -183587.6874 -148846.4933 300.1626 12.4304 42.6391 556203.6025 -1.3371 -1.3021 PRESSURE: 120600 161.284 -138.516 -74.5912 -128.862 -28.722 -214.914 -42.8797 -184.84 -27.0684 GPRESSURE: 120600 152.998 -49.8585 -114.747 -187.384 12.6131 -246.412 -18.2527 -119.655 46.9365 PRESSAVG: 120600 63.8975 -237.384 -101.692 -206.965 -6.89292 -38.7802 -61.3302 -76.5215 -93.5858 GPRESSAVG: 120600 58.7933 -227.59 -104.542 -207.543 -4.66945 -39.3412 -62.7881 -81.5455 -92.8609 TIMING: 120600 CPU: 365.375, 0.00290418/step Wall: 365.375, 0.00290418/step, 0.306069 hours remaining, 205.289062 MB of memory in use. ENERGY: 120600 761.7468 2097.3797 1974.5378 113.4335 -206180.9982 17884.1423 117.0039 0.0000 34228.6553 -149004.0989 298.9274 -183232.7542 -148902.2024 299.3035 35.1644 70.8494 556030.5784 -12.1937 -12.9123 PRESSURE: 120640 39.8027 195.057 -37.5238 202.256 230.71 -213.517 -31.5672 -98.7171 -49.8806 GPRESSURE: 120640 129.671 254.741 35.1238 192.393 194.554 -130.054 -0.944007 -81.6046 -0.221664 PRESSAVG: 120640 125.823 38.2932 -50.5977 41.4594 -1.13908 -218.359 -39.613 -144.985 -46.811 GPRESSAVG: 120640 126.467 25.8738 -36.4723 46.4826 1.5823 -219.68 -35.0214 -143.708 -48.8974 TIMING: 120640 CPU: 365.491, 0.0028852/step Wall: 365.491, 0.0028852/step, 0.304036 hours remaining, 205.289062 MB of memory in use. ENERGY: 120640 696.9223 2067.9386 1979.7557 124.2571 -206439.1169 17902.7322 117.4421 0.0000 34563.2724 -148986.7967 301.8497 -183550.0690 -148893.1470 299.9269 73.5442 108.0010 556308.4756 25.9576 26.3841 PRESSURE: 120680 -78.6303 102.055 -56.2622 81.9709 -53.3889 -364.186 -21.6535 -256.738 24.7224 GPRESSURE: 120680 22.0964 103.002 -39.2443 79.6113 7.92737 -318.567 -54.4344 -258.12 -48.6683 PRESSAVG: 120680 -18.2607 126.873 -55.2892 120.933 94.8287 -300.227 -13.3697 -178.314 -169.62 GPRESSAVG: 120680 -11.2299 142.252 -69.133 111.71 93.8339 -308.157 -19.1786 -179.633 -174.308 TIMING: 120680 CPU: 365.607, 0.00290882/step Wall: 365.607, 0.00290882/step, 0.306493 hours remaining, 205.289062 MB of memory in use. ENERGY: 120680 726.5588 2101.7118 1987.2304 105.3659 -205966.0491 17839.4982 111.0743 0.0000 34056.4254 -149038.1844 297.4232 -183094.6097 -148948.2855 299.6488 -35.7656 -6.2148 556803.0682 -31.0174 -30.5680 PRESSURE: 120720 81.1966 98.1648 82.5367 44.0125 -113.112 -85.8113 19.0863 -18.176 -9.79079 GPRESSURE: 120720 98.8402 61.4172 91.6685 36.4412 -85.4906 -29.6878 8.6698 -69.3606 46.6157 PRESSAVG: 120720 86.5243 58.268 8.34454 9.87661 -79.3692 -67.1929 -8.74813 16.6478 6.45646 GPRESSAVG: 120720 86.8779 54.6525 17.7491 13.4105 -81.6442 -54.965 -11.8539 14.7302 6.94528 TIMING: 120720 CPU: 365.724, 0.00291645/step Wall: 365.724, 0.00291645/step, 0.307264 hours remaining, 205.289062 MB of memory in use. ENERGY: 120720 733.6313 2119.5635 1987.4506 110.8923 -206098.2811 17806.9107 108.5544 0.0000 34144.5911 -149086.6872 298.1932 -183231.2784 -148988.2308 298.6460 -13.9019 19.9884 556299.1546 4.5372 4.0597 PRESSURE: 120760 21.8599 -6.05937 11.4263 -22.8056 25.3421 38.0541 -96.1474 -37.6523 177.107 GPRESSURE: 120760 105.972 -44.4016 22.5112 29.9129 88.7456 10.4539 -79.7367 -6.23475 122.68 PRESSAVG: 120760 20.8256 70.4059 128.99 35.7729 -140.643 -36.8373 31.5082 -34.4421 84.7561 GPRESSAVG: 120760 13.9647 59.2389 125.255 38.9371 -137.549 -40.171 41.0249 -36.9873 88.5147 TIMING: 120760 CPU: 365.84, 0.00289514/step Wall: 365.84, 0.00289514/step, 0.304987 hours remaining, 205.289062 MB of memory in use. ENERGY: 120760 767.2011 2075.9878 1989.8848 116.8671 -206327.2878 17934.9006 111.6667 0.0000 34312.5942 -149018.1856 299.6604 -183330.7797 -148921.2367 298.8472 74.7696 105.7991 556236.2943 -11.6872 -11.6897 PRESSURE: 120800 291.823 -27.1851 11.7949 28.4197 -57.6909 243.056 -43.2259 163.206 -160.491 GPRESSURE: 120800 352.628 -46.6182 -52.4077 88.1009 -81.6066 240.409 6.04609 149.253 -95.6665 PRESSAVG: 120800 36.6518 -10.6816 39.5429 12.3293 -111.899 152.373 -45.9341 54.9282 36.0216 GPRESSAVG: 120800 33.301 -4.21996 40.034 4.15069 -109.861 154.804 -47.2227 58.6862 36.5756 TIMING: 120800 CPU: 365.955, 0.00288655/step Wall: 365.955, 0.00288655/step, 0.30405 hours remaining, 205.289062 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: 120800 735.8381 2050.5166 1999.1518 112.5926 -206069.4746 17777.6107 112.0956 0.0000 34230.3757 -149051.2934 298.9424 -183281.6691 -148952.0997 299.7086 24.5470 58.4517 556978.1633 -13.0752 -13.3283 PRESSURE: 120840 -216.878 11.3965 -54.962 39.9157 -46.8144 29.8388 -28.5502 -24.1537 193.724 GPRESSURE: 120840 -158.633 -118.241 -55.128 114.031 -39.6258 23.1646 -60.0906 -68.4833 224.526 PRESSAVG: 120840 -20.4612 33.756 -33.9953 78.0373 -41.0514 8.77376 -44.827 -54.237 82.155 GPRESSAVG: 120840 -13.8256 31.169 -51.7651 87.6726 -46.1683 13.1907 -48.3099 -47.5168 79.749 TIMING: 120840 CPU: 366.072, 0.00291842/step Wall: 366.072, 0.00291842/step, 0.307374 hours remaining, 205.289062 MB of memory in use. ENERGY: 120840 753.9348 2075.2923 1984.1912 109.8787 -206121.7971 17647.5460 115.7940 0.0000 34329.7132 -149105.4470 299.8099 -183435.1602 -149003.4715 299.4033 -23.3229 8.7555 557543.5910 6.8808 6.5850 PRESSURE: 120880 -171.935 -2.11528 -134.626 -23.7347 -361.811 -77.9033 -71.5935 -28.7591 -23.9706 GPRESSURE: 120880 -181.022 15.9353 -186.19 -78.2326 -310.184 -112.053 -14.7239 -27.2212 32.5601 PRESSAVG: 120880 -38.9913 54.8659 -144.267 62.4572 -119.829 -19.2086 -101.8 -29.0369 203.981 GPRESSAVG: 120880 -43.2152 58.4736 -142.908 55.5601 -117.976 -25.0816 -105.454 -35.8174 205.325 TIMING: 120880 CPU: 366.188, 0.00291016/step Wall: 366.188, 0.00291016/step, 0.306473 hours remaining, 205.289062 MB of memory in use. ENERGY: 120880 751.4407 2130.5697 1978.9811 112.6667 -205894.1881 17541.9784 107.7342 0.0000 34217.3756 -149053.4418 298.8289 -183270.8173 -148959.7332 299.4603 -185.9055 -152.8818 558057.7691 15.0538 14.7115 PRESSURE: 120920 -353.528 -20.0828 11.74 -80.0283 -269.466 -135.832 126.947 -121.892 -59.1645 GPRESSURE: 120920 -361.082 -16.4175 64.5906 -146.128 -218.948 -86.8572 126.465 -181.899 0.807484 PRESSAVG: 120920 -101.695 1.92327 -138.658 -38.3588 6.05001 -168.897 -42.864 -128.121 131.48 GPRESSAVG: 120920 -101.469 -12.6792 -119.071 -35.82 5.67066 -173.848 -43.1033 -122.922 131.927 TIMING: 120920 CPU: 366.304, 0.00290373/step Wall: 366.304, 0.00290373/step, 0.305763 hours remaining, 205.289062 MB of memory in use. ENERGY: 120920 723.9070 2136.2342 1967.9803 125.6044 -205727.7801 17506.7023 107.5718 0.0000 34142.2085 -149017.5717 298.1724 -183159.7802 -148914.9587 298.4444 -227.3860 -193.0741 559598.9814 11.9452 12.0429 PRESSURE: 120960 31.5224 47.3471 -174.251 19.0136 -136.767 -199.189 -61.537 -151.102 -19.3555 GPRESSURE: 120960 -3.10173 77.6741 -138.049 -64.6509 -36.5082 -114.635 -32.8405 -74.2185 12.684 PRESSAVG: 120960 -87.9965 92.3551 -85.09 42.5022 -1.07769 -23.4949 29.058 -14.4838 87.094 GPRESSAVG: 120960 -91.5817 104.453 -99.6201 40.9236 -0.755678 -24.0807 41.4985 -14.6395 90.3873 TIMING: 120960 CPU: 366.422, 0.00293509/step Wall: 366.422, 0.00293509/step, 0.309032 hours remaining, 205.289062 MB of memory in use. ENERGY: 120960 728.2110 2109.9577 1996.6686 114.9468 -206249.6939 17968.0608 108.2247 0.0000 34221.3280 -149002.2963 298.8634 -183223.6243 -148905.1014 299.0463 -41.5332 -8.9753 558912.6508 -0.6600 -0.6500 PRESSURE: 121000 -417.551 108.778 -145.743 58.7519 20.919 -65.6441 44.5892 45.8631 94.383 GPRESSURE: 121000 -364.094 106.478 -130.261 52.0184 43.3418 -107.657 54.208 29.1174 127.367 PRESSAVG: 121000 -102.59 84.2001 -160.627 49.6247 31.5067 -61.8988 -10.5584 39.218 72.5902 GPRESSAVG: 121000 -94.4255 84.4017 -156.437 50.2193 28.0173 -62.5204 -15.4038 37.3265 67.9766 TIMING: 121000 CPU: 366.539, 0.00292493/step Wall: 366.539, 0.00292492/step, 0.307929 hours remaining, 205.289062 MB of memory in use. ENERGY: 121000 758.4678 2029.0409 1990.5080 119.9198 -206026.8817 17687.6831 112.8727 0.0000 34342.4605 -148985.9289 299.9212 -183328.3894 -148892.9765 299.8388 -100.7497 -64.4618 558382.9239 0.5023 0.5228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121040 102.66 33.07 -157.48 -20.8404 161.185 -59.1816 -10.9841 168.858 266.149 GPRESSURE: 121040 166.231 -13.1007 -98.4062 -1.48965 219.946 -1.72941 -89.063 125.78 237.661 PRESSAVG: 121040 -159.591 -34.8867 -158.775 -93.3801 54.2649 -49.7547 23.24 111.563 45.8786 GPRESSAVG: 121040 -160.618 -31.3996 -154.35 -89.0789 59.8609 -43.6125 10.4403 117.974 41.8317 TIMING: 121040 CPU: 366.7, 0.00402289/step Wall: 366.7, 0.00402289/step, 0.423476 hours remaining, 205.289062 MB of memory in use. ENERGY: 121040 732.2643 2128.0503 2018.8264 125.8901 -206541.3176 18285.1773 119.7595 0.0000 34139.8108 -148991.5390 298.1515 -183131.3498 -148901.8014 299.0960 176.6647 207.9463 558077.5927 -19.8157 -19.6419 PRESSURE: 121080 23.77 -5.96661 111.714 -41.1289 -208.88 -222.001 127.378 -30.1487 -257.54 GPRESSURE: 121080 106.2 57.9743 91.5069 -57.3331 -172.28 -206.518 160.998 -5.1844 -285.365 PRESSAVG: 121080 19.2211 3.05805 -6.47072 -34.7187 70.527 -79.1156 74.2618 128.521 -90.7543 GPRESSAVG: 121080 21.4434 0.6567 -3.08945 -38.8291 68.2414 -87.7827 73.3538 129.226 -90.5825 TIMING: 121080 CPU: 366.816, 0.00291448/step Wall: 366.816, 0.00291448/step, 0.306765 hours remaining, 205.289062 MB of memory in use. ENERGY: 121080 741.0617 2113.0261 2007.1967 145.9886 -206196.4109 17877.9437 110.0240 0.0000 34263.8267 -148937.3434 299.2345 -183201.1701 -148846.7944 299.1400 -147.5499 -117.1481 559299.6984 -0.3354 -0.2992 PRESSURE: 121120 68.6819 34.073 -85.828 17.7673 -77.2543 94.3557 -135.04 190.947 -101.372 GPRESSURE: 121120 56.9382 39.4816 -120.286 -50.4974 -11.9518 162.224 -139.439 216.815 -45.3706 PRESSAVG: 121120 -30.8718 -31.728 106.245 -57.782 136.585 -15.2483 72.0766 140.101 -86.7639 GPRESSAVG: 121120 -38.436 -28.7863 100.034 -58.1953 140.146 -13.499 83.5021 138.408 -80.9363 TIMING: 121120 CPU: 366.934, 0.00293411/step Wall: 366.934, 0.00293411/step, 0.308798 hours remaining, 205.289062 MB of memory in use. ENERGY: 121120 756.7893 2066.2406 2009.9737 120.4375 -206373.7218 17990.8987 103.8526 0.0000 34416.3682 -148909.1612 300.5667 -183325.5294 -148818.6918 300.6050 -36.6481 -0.1281 559112.1045 6.3165 6.9247 PRESSURE: 121160 -84.7937 32.9072 102.838 83.2395 -184.156 -112.118 3.99681 -101.017 -58.0672 GPRESSURE: 121160 -44.8524 -94.9609 104.891 184.479 -160.775 -50.2009 11.4058 -61.9843 -24.6735 PRESSAVG: 121160 122.773 -2.87785 -7.09579 5.69422 -113.224 -48.3026 -75.4416 -2.10791 99.6711 GPRESSAVG: 121160 123.617 -4.23233 -5.45277 11.1263 -115.796 -45.9825 -72.1689 -4.83278 100.834 TIMING: 121160 CPU: 367.05, 0.00291245/step Wall: 367.05, 0.00291245/step, 0.306487 hours remaining, 205.289062 MB of memory in use. ENERGY: 121160 773.4327 2070.6211 1993.1342 126.6386 -206263.1210 17836.1299 119.3244 0.0000 34382.7879 -148961.0523 300.2734 -183343.8402 -148869.4533 299.7551 -109.0057 -76.7671 558537.2598 36.4066 36.2183 PRESSURE: 121200 330.159 -18.0889 21.3658 115.373 241.591 -215.334 -53.217 -188.802 192.194 GPRESSURE: 121200 375.355 3.98397 -6.97276 150.136 251.357 -175.02 -45.4344 -261.592 235.868 PRESSAVG: 121200 -23.8102 2.52856 123.372 102.456 78.615 -82.7243 33.0375 -65.5031 13.1112 GPRESSAVG: 121200 -19.885 3.47088 125.71 101.829 81.0363 -83.1835 25.8625 -70.6695 6.75038 TIMING: 121200 CPU: 367.168, 0.00294328/step Wall: 367.168, 0.00294328/step, 0.309698 hours remaining, 205.289062 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: 121200 735.3222 2012.0972 1991.7693 101.4133 -206421.6895 18239.7053 116.8251 0.0000 34249.5918 -148974.9653 299.1102 -183224.5571 -148878.9040 299.4283 254.6479 287.5266 557324.8441 22.6387 22.6339 PRESSURE: 121240 -17.1253 -46.4263 118.977 73.867 -15.647 -258.253 133.616 -264.414 110.025 GPRESSURE: 121240 26.2775 9.71164 102.832 8.65785 -5.07843 -192.307 135.709 -205.853 172.137 PRESSAVG: 121240 71.3751 -30.024 84.8212 117.923 -118.937 -170.144 52.4976 -160.82 16.5494 GPRESSAVG: 121240 73.1679 -27.4984 84.0921 125.222 -122.456 -173.299 55.4197 -157.466 19.5984 TIMING: 121240 CPU: 367.284, 0.00291422/step Wall: 367.284, 0.00291422/step, 0.306608 hours remaining, 205.289062 MB of memory in use. ENERGY: 121240 779.6047 2087.8721 1976.8789 110.1519 -206420.4090 17867.9629 117.6877 0.0000 34452.7343 -149027.5165 300.8843 -183480.2507 -148934.3332 299.5522 25.7508 64.4454 557424.1916 -10.3375 -9.8964 PRESSURE: 121280 -76.1646 -202.942 -121.717 -117.736 -32.5231 -159.673 -28.3098 -196.071 -17.3326 GPRESSURE: 121280 -44.9312 -227.111 -181.496 -131.449 5.2928 -162.117 -27.4623 -209.685 16.2344 PRESSAVG: 121280 53.2705 -100.085 63.662 1.56015 -76.7002 -160.03 126.835 -177.319 45.2679 GPRESSAVG: 121280 50.769 -100.355 61.1044 -12.437 -75.2598 -158.045 130.608 -177.228 46.2685 TIMING: 121280 CPU: 367.4, 0.00290182/step Wall: 367.4, 0.00290181/step, 0.305271 hours remaining, 205.289062 MB of memory in use. ENERGY: 121280 771.1341 2101.7875 1999.1854 115.5029 -206121.9279 17643.8990 115.8374 0.0000 34394.6650 -148979.9166 300.3772 -183374.5816 -148875.3327 299.9935 -42.0068 -7.8013 557220.5279 7.2794 7.2592 PRESSURE: 121320 76.3924 65.9259 -16.511 49.6624 -347.245 72.9018 153.338 -69.4032 -200.228 GPRESSURE: 121320 125.154 79.0774 -20.7367 87.0526 -322.461 136.59 146.383 -149.759 -186.551 PRESSAVG: 121320 38.7382 -131.485 -93.6623 -103.794 -56.8371 19.5272 42.3761 -88.0402 -45.8907 GPRESSAVG: 121320 37.7122 -134.393 -87.1844 -99.7525 -54.8999 23.4733 30.1924 -89.497 -47.6902 TIMING: 121320 CPU: 367.516, 0.00288634/step Wall: 367.516, 0.00288634/step, 0.303611 hours remaining, 205.289062 MB of memory in use. ENERGY: 121320 739.7125 2083.5109 1990.6279 110.2102 -205748.2816 17428.7414 108.5166 0.0000 34280.9130 -149006.0491 299.3837 -183286.9621 -148907.9775 299.3611 -157.0268 -127.9528 557281.6381 -21.3299 -21.6260 PRESSURE: 121360 269.171 95.0793 -64.3759 21.5535 -96.5715 15.965 71.3316 -73.3185 -201.742 GPRESSURE: 121360 255.728 79.6574 -56.9522 70.9226 -0.816194 21.0972 28.4802 -5.69943 -179.154 PRESSAVG: 121360 76.1314 -3.35489 -156.962 -43.6419 -141.026 110.27 9.17648 -8.92982 126.567 GPRESSAVG: 121360 79.4856 -0.41297 -157.669 -47.5101 -136.311 109.21 11.3934 -7.52034 119.486 TIMING: 121360 CPU: 367.631, 0.00288819/step Wall: 367.631, 0.00288819/step, 0.303773 hours remaining, 205.289062 MB of memory in use. ENERGY: 121360 745.4783 2135.5818 1970.5532 123.1439 -206166.6277 17842.6413 110.3982 0.0000 34292.2497 -148946.5813 299.4827 -183238.8310 -148856.7966 299.3530 -9.7140 25.2527 556857.4973 20.5574 20.8870 PRESSURE: 121400 -79.1274 156.481 42.6281 92.5945 -251.726 -64.0085 70.9919 -153.24 -31.8092 GPRESSURE: 121400 -17.7408 191.682 -22.0688 42.3168 -227.106 -18.7698 23.4667 -116.768 -24.0968 PRESSAVG: 121400 111.674 135.364 119.047 46.105 112.181 113.612 195.273 28.8807 -110.313 GPRESSAVG: 121400 114.319 134.156 112.351 52.5852 99.6563 118.131 194.433 26.8326 -99.4483 TIMING: 121400 CPU: 367.748, 0.00291782/step Wall: 367.748, 0.00291782/step, 0.306857 hours remaining, 205.289062 MB of memory in use. ENERGY: 121400 757.9023 2025.6810 2007.9844 115.8639 -206347.1024 17916.7961 119.1815 0.0000 34514.2497 -148889.4435 301.4215 -183403.6932 -148796.6762 300.2419 -120.8874 -89.6480 557540.3362 37.8472 38.1758 PRESSURE: 121440 -37.9435 74.6073 292.814 37.0228 -137.053 -88.9954 118.002 -91.3876 -94.3622 GPRESSURE: 121440 -74.5828 118.582 301.605 46.2998 -87.7641 -27.0926 149.173 -96.0319 -30.7329 PRESSAVG: 121440 17.8029 53.3456 134.542 6.97085 -34.4718 22.2622 57.6613 -10.8763 4.29853 GPRESSAVG: 121440 11.6363 57.5949 141.933 0.462766 -26.7911 11.8322 57.4702 -15.3336 2.50321 TIMING: 121440 CPU: 367.863, 0.00287022/step Wall: 367.863, 0.00287022/step, 0.301819 hours remaining, 205.289062 MB of memory in use. ENERGY: 121440 734.5908 2047.5525 1988.8557 110.7066 -206070.1191 17765.4720 113.3157 0.0000 34373.9305 -148935.6953 300.1961 -183309.6258 -148832.3687 299.5151 -89.7863 -64.3599 557176.2727 -4.1234 -4.2172 PRESSURE: 121480 -84.9584 -39.73 282.092 -27.1763 5.01483 -95.7629 54.4387 -122.69 -201.393 GPRESSURE: 121480 -58.7755 -16.1177 212.665 -2.8113 -42.8023 -141.945 41.7853 -50.3977 -97.4077 PRESSAVG: 121480 76.5491 0.819369 248.528 -2.00346 -92.8767 -120.59 44.9939 -137.167 39.2958 GPRESSAVG: 121480 80.6274 -5.40654 245.213 -1.08075 -102.507 -115.282 50.8768 -135.609 45.5471 TIMING: 121480 CPU: 367.978, 0.00288065/step Wall: 367.978, 0.00288065/step, 0.302884 hours remaining, 205.289062 MB of memory in use. ENERGY: 121480 751.3134 2061.4680 2008.5913 115.7098 -205756.3667 17460.1204 116.8109 0.0000 34306.4534 -148935.8996 299.6068 -183242.3530 -148841.8377 299.9633 -93.7789 -66.3285 556497.6976 7.6561 7.8891 PRESSURE: 121520 -108.886 -190.86 344.533 -125.852 -169.294 71.5183 135.292 54.9752 -27.2763 GPRESSURE: 121520 -60.582 -158.215 297.972 -58.0636 -162.022 101.471 134.504 22.221 6.65956 PRESSAVG: 121520 96.2505 5.11024 278.143 42.4331 -107.367 130.686 55.1369 106.296 38.5735 GPRESSAVG: 121520 100.991 7.90535 268.81 48.4184 -101.932 124.538 57.8637 104.588 29.8348 TIMING: 121520 CPU: 368.095, 0.00292955/step Wall: 368.095, 0.00292955/step, 0.307993 hours remaining, 205.289062 MB of memory in use. ENERGY: 121520 746.2983 2135.0454 2007.9897 108.2025 -206100.0907 17602.1473 114.6343 0.0000 34383.6336 -149002.1397 300.2808 -183385.7733 -148897.0709 301.2231 -101.8186 -71.9816 556415.7961 9.1523 9.6313 PRESSURE: 121560 -13.3082 -47.9387 460.795 21.51 -195.686 173.02 245.691 165.747 -368.984 GPRESSURE: 121560 17.9563 -113.737 401.882 51.6081 -169.422 148.308 232.377 221.584 -341.801 PRESSAVG: 121560 15.8825 -135.68 257.1 -69.3356 -99.196 128.41 41.0467 133.082 -40.3355 GPRESSAVG: 121560 9.3437 -143.885 258.831 -66.0687 -94.963 134.316 34.4293 136.87 -39.2837 TIMING: 121560 CPU: 368.21, 0.00287109/step Wall: 368.21, 0.00287109/step, 0.301815 hours remaining, 205.289062 MB of memory in use. ENERGY: 121560 721.5428 2052.2701 1978.8579 123.2387 -205738.1978 17506.6563 124.8660 0.0000 34209.2947 -149021.4711 298.7583 -183230.7658 -148912.8120 299.4390 -192.6594 -164.4225 556893.1528 -41.2163 -41.6343 PRESSURE: 121600 105.78 -83.3663 179.832 -61.8237 121.72 -33.0208 52.153 3.49167 -37.4738 GPRESSURE: 121600 123.515 -75.3756 96.7277 -89.764 187.541 -87.2116 82.5717 18.9812 -20.0367 PRESSAVG: 121600 94.5999 -107.576 244.1 -58.9882 90.5281 96.8149 66.8394 111.984 -129.891 GPRESSAVG: 121600 99.3296 -102.158 243.786 -67.4584 86.4544 95.26 74.1298 109.946 -128.68 TIMING: 121600 CPU: 368.325, 0.00287205/step Wall: 368.325, 0.00287205/step, 0.301884 hours remaining, 205.289062 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: 121600 737.6299 2003.9522 1986.3365 113.4327 -206112.3615 17822.3655 122.5719 0.0000 34315.6557 -149010.4172 299.6872 -183326.0728 -148914.4588 298.8775 63.3422 97.0064 556274.8962 18.4122 19.0345 PRESSURE: 121640 145.115 -163.38 109.139 -166.203 -117.058 -134.436 57.1153 -87.4893 -180.822 GPRESSURE: 121640 121.058 -108.376 60.4434 -123.225 -23.7721 -160.928 118.061 -84.4934 -148.118 PRESSAVG: 121640 36.7785 -85.4362 64.8766 -79.4188 -52.2101 7.42362 -28.2387 49.2436 19.0562 GPRESSAVG: 121640 33.4699 -84.8581 66.327 -78.1878 -47.3771 11.8435 -27.9153 45.8252 16.4183 TIMING: 121640 CPU: 368.44, 0.00287687/step Wall: 368.44, 0.00287687/step, 0.302359 hours remaining, 205.289062 MB of memory in use. ENERGY: 121640 754.6764 2044.3295 1990.9071 122.5807 -206313.6563 17868.4163 118.7715 0.0000 34387.7013 -149026.2735 300.3163 -183413.9748 -148932.4184 300.2313 -50.9220 -16.9438 555933.3630 1.2082 0.8370 PRESSURE: 121680 -18.9974 70.7963 -50.1819 42.6953 84.5991 -233.011 0.226044 -163.495 -3.68987 GPRESSURE: 121680 -11.0785 73.6588 -122.756 -16.5021 126.309 -265.1 10.0831 -81.4176 44.3202 PRESSAVG: 121680 22.7944 31.1244 44.4388 10.3088 -57.783 -93.663 52.7172 -40.86 62.517 GPRESSAVG: 121680 24.9841 28.1321 49.5125 15.9501 -60.558 -102.569 44.0353 -37.8384 62.1684 TIMING: 121680 CPU: 368.555, 0.00287374/step Wall: 368.555, 0.00287374/step, 0.301998 hours remaining, 205.289062 MB of memory in use. ENERGY: 121680 712.3256 2075.8483 1980.7687 110.9400 -205755.6897 17637.9961 121.4061 0.0000 34083.3875 -149033.0173 297.6587 -183116.4049 -148937.2227 298.4028 20.6373 53.1835 556820.2403 9.1762 8.8649 PRESSURE: 121720 -68.2428 131.286 -223.579 96.908 -446.399 13.6061 -193.978 105.76 -319.543 GPRESSURE: 121720 -68.3135 63.9366 -186.335 116.951 -397.076 25.1694 -156.952 144.903 -263.702 PRESSAVG: 121720 -57.5326 113.328 -55.8168 80.4802 -84.7653 -115.004 -21.5635 -33.7859 39.8704 GPRESSAVG: 121720 -59.3724 113.1 -54.6248 76.2826 -85.0427 -113.402 -18.5701 -29.1849 42.9267 TIMING: 121720 CPU: 368.671, 0.002905/step Wall: 368.671, 0.002905/step, 0.305251 hours remaining, 205.289062 MB of memory in use. ENERGY: 121720 726.6868 2103.1248 1951.8209 117.8057 -205548.9815 17290.2378 105.2134 0.0000 34281.9191 -148972.1730 299.3925 -183254.0921 -148876.8353 298.8457 -278.0618 -243.0305 557698.2093 -34.1425 -33.8295 PRESSURE: 121760 -56.6072 -133.777 -91.3717 -172.748 24.6332 -150.772 -55.9783 -52.2932 -69.4599 GPRESSURE: 121760 -8.1819 -151.351 -59.4627 -111.326 42.865 -155.317 -59.6108 -84.5227 -33.4286 PRESSAVG: 121760 17.5353 -3.22845 -36.7143 -38.9646 -23.0847 -20.0905 -5.15493 74.0034 28.8145 GPRESSAVG: 121760 15.5796 -4.34974 -36.6753 -36.0666 -22.1889 -19.927 5.29256 78.3426 30.8527 TIMING: 121760 CPU: 368.787, 0.00289017/step Wall: 368.787, 0.00289017/step, 0.303661 hours remaining, 205.289062 MB of memory in use. ENERGY: 121760 746.3746 2040.0532 1993.5890 117.1083 -206374.5240 17809.5300 120.0211 0.0000 34621.0878 -148926.7599 302.3546 -183547.8477 -148834.1433 300.6728 -33.8113 0.4182 555961.9556 7.7550 8.0811 PRESSURE: 121800 19.8448 134.381 41.3382 119.323 44.9553 81.8064 13.3875 72.199 -299.977 GPRESSURE: 121800 9.47447 60.591 -46.1692 129.23 71.3831 22.2466 -28.8786 132.873 -220.691 PRESSAVG: 121800 84.5429 -35.4755 -41.5005 -61.3091 -14.2074 -7.92058 -39.7214 28.0299 -24.8592 GPRESSAVG: 121800 89.7355 -34.3878 -45.7238 -64.2484 -13.4329 -6.84546 -49.6095 25.4049 -32.2828 TIMING: 121800 CPU: 368.903, 0.00290426/step Wall: 368.903, 0.00290426/step, 0.305109 hours remaining, 205.289062 MB of memory in use. ENERGY: 121800 758.7950 2078.3766 1980.6340 109.6742 -206103.8175 17798.0053 124.1712 0.0000 34292.3206 -148961.8405 299.4834 -183254.1611 -148868.9164 299.9732 -78.3922 -46.6110 555845.3196 15.1588 14.6733 PRESSURE: 121840 232.609 -46.3484 121.111 -71.8981 78.0985 107.943 136.338 91.7092 -132.427 GPRESSURE: 121840 205.338 -117.426 95.1759 -65.9021 99.0435 111.828 101.291 123.203 -44.0323 PRESSAVG: 121840 50.2492 44.9033 -29.1527 27.1273 -42.9156 29.8722 -35.5198 31.0727 -34.778 GPRESSAVG: 121840 43.2365 38.0286 -19.1293 30.886 -40.5825 23.8833 -41.1753 46.002 -30.1762 TIMING: 121840 CPU: 369.018, 0.00288067/step Wall: 369.018, 0.00288067/step, 0.302599 hours remaining, 205.289062 MB of memory in use. ENERGY: 121840 750.8165 2073.6946 1992.5153 110.6970 -206174.5433 17791.4676 114.6299 0.0000 34363.5988 -148977.1237 300.1059 -183340.7224 -148881.1271 299.3556 59.4270 86.7829 554857.4316 -9.1481 -9.1740 PRESSURE: 121880 -108.802 81.4816 -119.729 78.9949 112.56 -134.036 2.94828 -178.293 -356.086 GPRESSURE: 121880 -44.8914 171.931 -157.346 67.5973 184.846 -57.3964 -57.9411 -309.742 -385.264 PRESSAVG: 121880 72.475 123.895 31.1662 92.8869 53.0225 -23.1876 77.3003 -61.3876 -65.1274 GPRESSAVG: 121880 79.4521 131.519 20.9592 91.6936 52.0702 -13.9749 78.8115 -84.2282 -71.9079 TIMING: 121880 CPU: 369.134, 0.00289873/step Wall: 369.134, 0.00289873/step, 0.304463 hours remaining, 205.289062 MB of memory in use. ENERGY: 121880 764.0351 2043.4823 2014.0997 118.8870 -206290.7777 17804.3694 125.7292 0.0000 34484.7502 -148935.4250 301.1639 -183420.1752 -148836.1767 301.0975 -117.4424 -81.7701 554884.4694 20.1234 19.8714 PRESSURE: 121920 234.674 88.586 -273.732 85.1711 -93.9622 177.265 -92.1121 153.101 187.993 GPRESSURE: 121920 237.641 75.1151 -283.905 26.6269 -95.9984 157.289 -109.829 112.314 281.455 PRESSAVG: 121920 -46.4986 0.851231 -202.519 12.111 116.845 27.3145 -33.3721 -2.00084 6.45497 GPRESSAVG: 121920 -49.2453 6.67888 -199.264 6.83167 110.892 21.809 -35.5255 7.12511 14.1191 TIMING: 121920 CPU: 369.251, 0.00293174/step Wall: 369.251, 0.00293174/step, 0.307898 hours remaining, 205.289062 MB of memory in use. ENERGY: 121920 724.5532 2062.9066 2007.0818 114.6519 -206282.1673 17920.5042 127.8911 0.0000 34360.3333 -148964.2454 300.0773 -183324.5787 -148866.1161 299.5915 109.5683 141.0326 554079.8105 25.6005 25.2552 PRESSURE: 121960 -40.3948 -42.5318 -56.0076 1.06114 -117.302 153.924 109.611 80.5417 -93.4225 GPRESSURE: 121960 -15.2147 -67.6243 -139.439 -42.0303 -60.6104 117.604 62.4982 106.547 -85.7623 PRESSAVG: 121960 7.50044 -26.2222 -137.111 -12.0285 -41.7253 272.511 46.5657 222.651 73.4184 GPRESSAVG: 121960 7.02279 -26.1429 -138.107 -22.9719 -38.8222 271.71 47.6622 237.096 70.752 TIMING: 121960 CPU: 369.368, 0.00291985/step Wall: 369.368, 0.00291985/step, 0.306616 hours remaining, 205.289062 MB of memory in use. ENERGY: 121960 729.5565 2036.3019 1975.8339 127.0354 -205927.1823 17648.8223 113.9670 0.0000 34356.6002 -148939.0650 300.0447 -183295.6652 -148848.6768 299.3037 -83.7064 -53.8624 556178.3751 13.0645 12.9842 WRITING COORDINATES TO DCD FILE Equilibration.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 -314.321 -117.569 -304.423 -105.359 179.56 56.4969 -205.889 -63.7906 -85.0996 GPRESSURE: 122000 -283.226 -82.8047 -223.561 -179.796 222.26 36.9774 -183.337 -18.2159 -71.3462 PRESSAVG: 122000 -21.8687 -50.4419 -43.0703 -25.9266 -11.3453 57.6909 83.5739 -41.8634 -52.6518 GPRESSAVG: 122000 -26.2161 -58.2161 -38.1694 -17.1674 -6.58155 68.4802 86.9073 -59.995 -52.8247 TIMING: 122000 CPU: 369.548, 0.0044818/step Wall: 369.548, 0.0044818/step, 0.470589 hours remaining, 205.289062 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: 122000 736.3301 2091.9759 1962.8053 104.5241 -206150.6777 17752.5942 113.5391 0.0000 34397.0331 -148991.8758 300.3978 -183388.9089 -148896.8821 299.3112 -73.2870 -44.1039 556782.0163 -28.6219 -28.5408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 PRESSURE: 122040 -145.247 191.557 116.074 216.784 181.166 151.94 171.367 106.405 260.509 GPRESSURE: 122040 -103.466 259.679 76.4484 142.899 233.055 157.702 172.574 26.9535 264.85 PRESSAVG: 122040 -81.9447 -15.4963 -92.6219 2.66698 76.9629 108.094 -20.8325 20.798 17.3241 GPRESSAVG: 122040 -73.7886 -18.6587 -102.002 7.89892 78.6642 100.875 -12.4975 20.1052 9.65798 TIMING: 122040 CPU: 369.665, 0.0029296/step Wall: 369.665, 0.0029296/step, 0.307575 hours remaining, 205.289062 MB of memory in use. ENERGY: 122040 737.9348 2116.0389 1972.8548 123.9312 -206346.7908 17990.4041 125.3742 0.0000 34386.5767 -148893.6760 300.3065 -183280.2527 -148798.5220 299.7674 98.8095 131.4799 556678.9404 4.1141 4.8445 PRESSURE: 122080 -50.1244 -72.5625 103.91 -91.5897 156.305 -15.9308 137.957 -67.7771 -74.0005 GPRESSURE: 122080 25.7758 -97.2848 242.313 -39.5818 195.282 19.1549 28.2219 -60.7323 -105.036 PRESSAVG: 122080 -110.181 -89.6821 16.7559 -87.8111 103.985 19.1506 74.7777 -26.1143 62.1553 GPRESSAVG: 122080 -114.172 -83.3059 30.7086 -82.9181 99.7396 20.1617 52.6289 -19.9342 69.1938 TIMING: 122080 CPU: 369.779, 0.00286835/step Wall: 369.779, 0.00286835/step, 0.301113 hours remaining, 205.289062 MB of memory in use. ENERGY: 122080 731.8355 2059.1340 1981.9234 107.1332 -206083.5313 17832.9605 114.4442 0.0000 34312.8353 -148943.2652 299.6625 -183256.1005 -148847.5287 299.7876 10.7268 38.6739 556892.3452 18.6530 18.2538 PRESSURE: 122120 185.216 -250.245 42.3503 -201.866 223.632 -54.3508 54.9529 -53.9038 125.096 GPRESSURE: 122120 288.955 -257.548 31.872 -173.968 265.492 -66.2934 35.5852 -44.1628 75.848 PRESSAVG: 122120 60.2992 -106.358 71.732 -95.0145 118.015 77.0453 82.9308 50.8776 -126.618 GPRESSAVG: 122120 51.821 -110.409 54.5738 -104.884 124.672 92.4689 100.567 37.4629 -123.737 TIMING: 122120 CPU: 369.894, 0.00286002/step Wall: 369.894, 0.00286002/step, 0.300207 hours remaining, 205.289062 MB of memory in use. ENERGY: 122120 725.6816 2106.3114 1991.9997 104.4171 -206113.0765 17973.5365 106.2923 0.0000 34172.2001 -148932.6378 298.4343 -183104.8379 -148828.0862 299.3340 177.9812 210.0983 557199.0657 17.2321 17.5854 PRESSURE: 122160 18.4081 -21.8639 140.533 41.2954 -103.379 114.429 157.823 130.772 81.8546 GPRESSURE: 122160 43.1906 7.61616 137.08 144.887 -79.9541 183.458 109.777 109.859 119.466 PRESSAVG: 122160 101.198 1.06601 127.763 63.1331 52.5109 44.0153 137.431 72.3592 -38.5802 GPRESSAVG: 122160 108.573 13.0828 127.886 58.1966 45.2408 38.3919 132.388 84.291 -39.2386 TIMING: 122160 CPU: 370.011, 0.00292215/step Wall: 370.011, 0.00292215/step, 0.306696 hours remaining, 205.289062 MB of memory in use. ENERGY: 122160 731.4857 2102.3268 1985.4306 116.7399 -205933.0798 17793.2973 109.6227 0.0000 34147.7044 -148946.4723 298.2204 -183094.1767 -148848.6799 299.0016 -1.0388 27.5677 558238.3415 38.3761 38.1916 PRESSURE: 122200 -177.37 128.726 103.597 109.694 -134.994 2.95251 148.948 5.7197 -263.696 GPRESSURE: 122200 -117.742 166.013 99.3881 127.334 -145.919 39.7792 171.102 4.90794 -225.428 PRESSAVG: 122200 67.2921 95.2152 96.9779 124.379 -86.3004 153.262 122.103 154.52 -26.2101 GPRESSAVG: 122200 64.7673 84.2762 103.49 135.446 -85.3928 143.342 124.505 148.374 -25.4671 TIMING: 122200 CPU: 370.127, 0.00290898/step Wall: 370.127, 0.00290898/step, 0.305282 hours remaining, 205.289062 MB of memory in use. ENERGY: 122200 706.6223 2080.3436 2000.6088 104.9411 -205517.9361 17425.9866 114.2497 0.0000 34082.2453 -149002.9386 297.6487 -183085.1839 -148903.8633 298.7345 -192.0199 -163.0296 558725.7937 -15.0728 -15.3642 PRESSURE: 122240 -25.6184 178.414 59.3082 108.794 -172.457 23.7331 12.2203 39.0595 -415.194 GPRESSURE: 122240 4.49582 204.973 91.0216 26.6603 -122.191 -7.73484 -31.1514 85.1565 -385.547 PRESSAVG: 122240 119.805 128.991 126.59 77.6995 32.9613 107.837 135.294 118.206 -115.368 GPRESSAVG: 122240 116.489 136.163 134.364 62.5668 37.0457 106.958 123.643 119.517 -115.549 TIMING: 122240 CPU: 370.244, 0.00290965/step Wall: 370.243, 0.00290965/step, 0.305319 hours remaining, 205.289062 MB of memory in use. ENERGY: 122240 742.5875 2125.7450 1975.9892 122.0228 -205819.4881 17580.7757 124.0794 0.0000 34194.4532 -148953.8353 298.6287 -183148.2885 -148860.1875 299.0764 -204.4233 -167.7472 559309.8640 12.4660 12.6619 PRESSURE: 122280 -168.351 184.435 3.0205 199.377 -289.347 131.076 -122.784 133.783 -80.6437 GPRESSURE: 122280 -101.328 110.348 -27.7023 137.556 -218.33 81.5229 -124.419 157.948 -122.843 PRESSAVG: 122280 -118.645 186.318 51.8915 153.159 -27.5263 17.8828 -30.9246 21.8662 39.5465 GPRESSAVG: 122280 -108.916 187.196 37.9735 155.021 -34.367 24.7529 -17.0706 28.019 36.5499 TIMING: 122280 CPU: 370.361, 0.0029346/step Wall: 370.361, 0.0029346/step, 0.307904 hours remaining, 205.289062 MB of memory in use. ENERGY: 122280 765.5731 2082.2432 1968.3250 105.4068 -205977.7148 17622.8151 123.2626 0.0000 34452.7215 -148857.3676 300.8842 -183310.0891 -148761.9036 299.8174 -179.4471 -147.5005 560589.5439 -35.5417 -35.5777 PRESSURE: 122320 0.424508 -33.575 93.5334 14.709 45.0482 42.5478 -46.375 82.3155 151.366 GPRESSURE: 122320 38.8716 -51.9808 108.849 76.5929 98.7406 -24.2434 -6.78494 91.2687 166.534 PRESSAVG: 122320 25.7305 -28.9405 174.06 12.6513 -7.26592 -0.64064 13.2951 19.7557 12.743 GPRESSAVG: 122320 21.0026 -30.3167 175.682 19.3704 -4.16027 -6.05181 4.89423 11.2436 14.4871 TIMING: 122320 CPU: 370.478, 0.00291631/step Wall: 370.478, 0.00291631/step, 0.305954 hours remaining, 205.289062 MB of memory in use. ENERGY: 122320 738.0085 2081.3678 1977.1121 100.4084 -206167.1127 18176.4047 117.7520 0.0000 34210.1477 -148765.9116 298.7657 -182976.0593 -148666.9797 299.9061 65.6128 101.3822 560005.1612 10.4025 10.4431 PRESSURE: 122360 -83.0852 103.978 76.9899 94.113 172.275 3.92475 38.1108 -18.4605 98.9035 GPRESSURE: 122360 -41.6652 44.4345 83.2651 106.075 217.264 44.3902 24.6983 -29.9608 125.922 PRESSAVG: 122360 -49.4493 -14.8889 67.6158 2.83349 96.6477 -34.9864 -36.8073 -11.9004 111.799 GPRESSAVG: 122360 -54.8252 -17.5972 77.4465 4.65296 100.253 -28.765 -42.4113 -6.95611 114.088 TIMING: 122360 CPU: 370.595, 0.00293692/step Wall: 370.595, 0.00293692/step, 0.308083 hours remaining, 205.289062 MB of memory in use. ENERGY: 122360 728.3837 2089.7979 1985.6235 121.0394 -206155.5502 18093.3474 123.5430 0.0000 34299.5946 -148714.2208 299.5469 -183013.8154 -148624.9656 299.6888 62.6979 100.5069 559543.3905 52.9990 53.1719 PRESSURE: 122400 -102.008 -42.2957 -288.949 -114.725 -255.445 -95.4708 -194.517 -147.711 78.3462 GPRESSURE: 122400 -88.696 -12.3185 -243.892 -190.737 -176.058 0.732406 -219.984 -187.023 92.9506 PRESSAVG: 122400 -213.931 93.3662 -63.3418 48.999 116.601 102.404 -10.4232 53.0633 -5.92202 GPRESSAVG: 122400 -201.029 97.1682 -71.7562 42.034 109.172 97.8724 1.63215 54.5102 -12.1423 TIMING: 122400 CPU: 370.71, 0.0028807/step Wall: 370.71, 0.0028807/step, 0.302153 hours remaining, 205.289062 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: 122400 754.8709 2071.8061 1978.0957 110.5750 -206186.1918 17993.1335 118.7286 0.0000 34366.0352 -148792.9468 300.1271 -183158.9820 -148695.2666 300.3018 -93.0358 -57.2677 559781.4167 -34.4173 -34.6665 PRESSURE: 122440 67.6805 -46.144 -77.5368 -114.701 -152.358 191.934 18.4311 127.309 66.5701 GPRESSURE: 122440 68.3091 -107.884 -42.7095 -121.446 -97.2086 176.559 70.2887 179.776 106.855 PRESSAVG: 122440 -63.0352 -99.692 -172.391 -171.535 -115.772 133.1 -74.017 82.0642 175.217 GPRESSAVG: 122440 -67.9501 -111.135 -174.961 -164.234 -119.45 136.24 -72.7744 80.0613 182.869 TIMING: 122440 CPU: 370.826, 0.00290467/step Wall: 370.826, 0.00290467/step, 0.304635 hours remaining, 205.289062 MB of memory in use. ENERGY: 122440 718.2205 2093.5902 1997.0801 92.1769 -205969.4702 17796.1591 116.4467 0.0000 34442.4453 -148713.3514 300.7944 -183155.7967 -148615.8764 301.2523 -6.0359 25.9852 559767.9447 -1.1965 -1.5102 PRESSURE: 122480 -202.895 127.132 22.5555 60.6254 6.12169 9.85326 75.6839 -46.9864 -149.886 GPRESSURE: 122480 -206.841 185.524 55.4194 3.96211 87.0143 119.121 42.4835 -59.4537 -125.013 PRESSAVG: 122480 -94.0716 18.1291 -35.1711 -50.1244 -60.1181 152.331 26.4796 86.09 7.97237 GPRESSAVG: 122480 -97.1981 31.2673 -23.2942 -56.8924 -53.2337 147.073 23.6336 81.6525 4.92996 TIMING: 122480 CPU: 370.942, 0.00287898/step Wall: 370.942, 0.00287898/step, 0.301909 hours remaining, 205.289062 MB of memory in use. ENERGY: 122480 744.7791 2104.6866 1973.8484 109.4562 -205835.6904 17734.8460 113.7101 0.0000 34281.9055 -148772.4587 299.3924 -183054.3642 -148669.2022 299.0087 -115.5528 -81.6135 559523.0018 -48.7391 -48.5006 PRESSURE: 122520 156.76 -185.805 -56.0655 -171.558 -6.12732 13.5053 -79.146 -43.2917 164.74 GPRESSURE: 122520 216.593 -174.491 -120.287 -208.629 -16.4993 80.223 -20.1885 -11.9375 220.242 PRESSAVG: 122520 -19.4875 17.465 35.2675 -13.5755 68.1083 -53.1472 52.4316 -98.5479 1.36009 GPRESSAVG: 122520 -18.6137 15.0108 28.807 -26.4771 66.4826 -40.6864 49.1302 -100.343 3.06983 TIMING: 122520 CPU: 371.058, 0.00291469/step Wall: 371.058, 0.00291469/step, 0.305622 hours remaining, 205.289062 MB of memory in use. ENERGY: 122520 714.3582 2075.0132 1982.3742 122.7527 -206068.1099 17989.1492 118.7421 0.0000 34316.3306 -148749.3896 299.6931 -183065.7202 -148653.0191 299.4791 105.1241 140.1118 558848.3419 16.6603 16.9796 PRESSURE: 122560 69.5428 96.4023 -55.5058 83.5809 81.0243 -213.791 -67.8108 -260.901 13.4295 GPRESSURE: 122560 101.996 87.1829 -19.0374 80.9955 106.8 -385.732 -33.0466 -157.561 52.252 PRESSAVG: 122560 76.1451 -30.0136 191.526 -22.9074 -128.304 -76.17 173.43 -142.228 15.448 GPRESSAVG: 122560 78.0137 -28.8274 198.093 -10.6943 -128.487 -84.6529 180.223 -139.696 13.4804 TIMING: 122560 CPU: 371.175, 0.00291395/step Wall: 371.175, 0.00291395/step, 0.305512 hours remaining, 205.289062 MB of memory in use. ENERGY: 122560 751.4187 2067.7157 1975.9525 117.3234 -206143.4820 17942.8141 122.9925 0.0000 34386.5671 -148778.6981 300.3064 -183165.2651 -148686.8573 299.5421 54.6655 87.0161 558091.2538 -12.2371 -12.3310 PRESSURE: 122600 76.5315 64.4344 116.954 46.4404 136.406 43.5744 36.2226 62.4121 -49.5685 GPRESSURE: 122600 145.338 35.8342 97.3574 127.362 152.488 20.7154 77.53 96.2541 -25.9405 PRESSAVG: 122600 41.5854 -5.70124 130.061 -24.014 -44.442 -83.1777 76.3428 -108.043 21.6491 GPRESSAVG: 122600 37.2613 -13.9171 130.646 -15.317 -40.858 -85.825 71.1694 -104.697 24.1699 TIMING: 122600 CPU: 371.291, 0.00290977/step Wall: 371.291, 0.00290977/step, 0.305041 hours remaining, 205.289062 MB of memory in use. ENERGY: 122600 712.0306 2107.6231 1975.1450 114.9747 -206353.9850 18128.9506 124.8219 0.0000 34484.3743 -148706.0648 301.1606 -183190.4391 -148608.6993 300.4913 54.4564 90.6287 558602.9043 6.2642 6.8577 PRESSURE: 122640 174.777 162.123 53.7059 91.832 -109.257 -169.949 54.5385 -38.4012 -136.545 GPRESSURE: 122640 235.552 181.676 73.863 45.1418 -79.5622 -95.6194 18.6761 -100.936 -121.444 PRESSAVG: 122640 40.7124 110.049 -9.81719 75.9307 83.8557 -99.4156 -58.4082 -5.40043 -108.438 GPRESSAVG: 122640 44.0009 109.078 -12.34 61.1476 77.7594 -99.5644 -64.4373 -3.61723 -105.851 TIMING: 122640 CPU: 371.408, 0.00293073/step Wall: 371.408, 0.00293073/step, 0.307206 hours remaining, 205.289062 MB of memory in use. ENERGY: 122640 730.3671 2148.5733 1983.8461 110.7242 -206033.4873 17951.0865 121.8184 0.0000 34348.6842 -148638.3875 299.9756 -182987.0717 -148544.3766 300.4948 -23.6751 11.5153 559142.2631 5.3766 5.3033 PRESSURE: 122680 -35.7232 -169.336 26.062 -264.844 181.381 -134.774 98.2513 -59.9577 -212.355 GPRESSURE: 122680 2.74998 -272.856 145.678 -132.813 213.635 -66.1011 48.0654 -106.709 -181.328 PRESSAVG: 122680 53.386 60.6373 82.8553 -31.7913 130.84 -54.1596 113.854 46.0824 -215.041 GPRESSAVG: 122680 52.2133 53.3039 77.532 -21.4594 136.179 -59.6662 122.819 41.6523 -218.449 TIMING: 122680 CPU: 371.525, 0.00290752/step Wall: 371.525, 0.00290752/step, 0.304741 hours remaining, 205.289062 MB of memory in use. ENERGY: 122680 700.9785 2100.4294 1985.2814 125.7114 -206041.6572 17916.3624 119.0117 0.0000 34421.0456 -148672.8368 300.6076 -183093.8824 -148571.6499 301.0015 -22.2323 11.6858 559142.5374 -10.2718 -10.0186 PRESSURE: 122720 -27.9609 91.79 62.6409 65.2115 147.941 -43.5892 156.259 -66.9712 -239.522 GPRESSURE: 122720 -33.7145 6.92858 80.9566 106.337 211.405 7.71398 77.8149 -27.2448 -199.63 PRESSAVG: 122720 91.0171 43.2735 -80.2998 -13.9738 192.749 -153.554 19.104 -120.201 -85.3655 GPRESSAVG: 122720 90.6759 38.1162 -75.0527 -14.1822 195.422 -149.602 23.1417 -118.62 -86.2952 TIMING: 122720 CPU: 371.639, 0.00286559/step Wall: 371.639, 0.00286559/step, 0.300314 hours remaining, 205.289062 MB of memory in use. ENERGY: 122720 710.1233 2115.4921 2001.3692 119.0696 -205922.4992 17946.6046 124.0906 0.0000 34310.3022 -148595.4478 299.6404 -182905.7499 -148492.0006 300.4323 -39.8474 -7.3132 560163.3463 66.1335 66.6009 PRESSURE: 122760 146.342 -95.9846 5.88267 -8.54542 -246.18 46.4693 42.3249 -58.3338 -375.405 GPRESSURE: 122760 202.253 -123.514 73.2016 13.0353 -198.947 122.484 33.7749 -127.403 -363.006 PRESSAVG: 122760 75.566 -94.8869 69.5544 -60.9203 56.0535 14.2479 143.703 -65.9118 -69.4172 GPRESSAVG: 122760 73.249 -92.8068 64.1363 -51.0313 51.0563 13.6937 137.468 -58.5934 -62.5454 TIMING: 122760 CPU: 371.754, 0.00287107/step Wall: 371.754, 0.00287107/step, 0.300856 hours remaining, 205.289062 MB of memory in use. ENERGY: 122760 756.5172 2071.5502 1958.1967 109.1870 -205841.9942 17889.5280 119.2088 0.0000 34307.9961 -148629.8102 299.6203 -182937.8062 -148541.0420 300.6558 -158.4140 -119.9000 560404.6468 20.7341 20.5866 PRESSURE: 122800 -75.1588 -43.0509 17.9029 51.069 -265.294 35.3069 29.4009 -75.4402 -191.793 GPRESSURE: 122800 -11.2589 -16.108 13.1519 35.7397 -241.363 -9.73418 123.321 14.164 -181.394 PRESSAVG: 122800 147.487 -11.3721 -21.9422 90.856 36.8767 24.5097 -7.33155 -74.9442 -155.991 GPRESSAVG: 122800 150.27 -2.16964 -22.3847 72.9527 38.2395 28.9429 -0.53677 -83.465 -160.537 TIMING: 122800 CPU: 371.87, 0.00289942/step Wall: 371.87, 0.00289942/step, 0.303795 hours remaining, 205.289062 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: 122800 729.6145 2052.8882 1978.1925 128.7203 -205609.6765 17755.6600 123.2061 0.0000 34296.2931 -148545.1019 299.5181 -182841.3950 -148452.2433 300.5586 -177.4152 -144.6718 560631.9704 9.4573 9.3244 PRESSURE: 122840 -213.408 -2.4887 -220.989 76.9389 -199.67 102.663 -211.471 2.00704 -270.084 GPRESSURE: 122840 -174.899 -4.45128 -237.842 40.7972 -179.973 79.1848 -211.628 -64.4178 -227.737 PRESSAVG: 122840 115.082 -89.0541 -83.2127 -4.69402 -43.3846 71.4692 -75.7727 -34.4493 -51.393 GPRESSAVG: 122840 112.457 -96.3228 -80.9578 -1.10609 -44.746 65.8502 -90.4419 -24.3422 -46.3158 TIMING: 122840 CPU: 371.985, 0.00288325/step Wall: 371.985, 0.00288325/step, 0.302068 hours remaining, 205.289062 MB of memory in use. ENERGY: 122840 738.9922 2124.7693 1988.2864 116.1863 -205748.8060 17701.8569 122.2413 0.0000 34437.1562 -148519.3174 300.7483 -182956.4736 -148420.6890 300.7539 -227.7208 -194.2026 559538.1923 6.7681 7.1317 PRESSURE: 122880 -140.502 25.2443 -140.937 63.4653 -286.279 -4.21726 -157.151 18.8282 -283.656 GPRESSURE: 122880 -136.104 -11.321 -135.551 92.2841 -216.956 49.4682 -106.095 -74.729 -270.815 PRESSAVG: 122880 -5.60772 -18.6987 -95.9751 37.3064 63.9763 28.9003 -96.5953 -20.0857 -109.251 GPRESSAVG: 122880 -2.55208 -6.18548 -92.2811 37.9885 68.08 23.5368 -89.2307 -29.0843 -117.161 TIMING: 122880 CPU: 372.101, 0.00289316/step Wall: 372.101, 0.00289316/step, 0.303075 hours remaining, 205.289062 MB of memory in use. ENERGY: 122880 693.8628 2094.7278 2003.7695 105.5622 -205529.5821 17416.4940 117.3343 0.0000 34612.5319 -148485.2996 302.2799 -183097.8315 -148396.7316 301.1272 -236.8122 -207.9584 559503.0774 -16.9609 -17.2109 PRESSURE: 122920 -164.167 -64.9086 197.224 -62.277 -111.342 -173.244 180.938 -101.487 -246.647 GPRESSURE: 122920 -163.922 20.202 173.994 -29.7642 -77.4361 -112.793 150.654 -125.833 -186.193 PRESSAVG: 122920 46.4055 -20.5838 105.997 -8.49664 66.0472 -44.5089 92.4302 12.3394 -123.235 GPRESSAVG: 122920 50.2987 -15.1243 101.071 -11.3031 59.9108 -30.4072 94.1475 14.9092 -119.901 TIMING: 122920 CPU: 372.215, 0.00284753/step Wall: 372.215, 0.00284753/step, 0.298263 hours remaining, 205.289062 MB of memory in use. ENERGY: 122920 734.3511 2104.1817 2006.7495 109.6640 -205703.5961 17683.2209 118.6166 0.0000 34546.0051 -148400.8072 301.6989 -182946.8123 -148311.4832 301.4985 -174.0522 -142.5172 558892.4140 -3.5941 -3.2306 PRESSURE: 122960 38.9264 19.2846 99.3514 -1.84802 -225.098 -72.0003 -19.9108 40.978 136.382 GPRESSURE: 122960 48.5384 -41.3141 110.582 -58.2929 -155.636 -154.904 13.5305 62.933 155.672 PRESSAVG: 122960 -35.1455 3.33769 155.934 -9.92491 -75.2724 -98.6698 81.3043 -2.37381 95.056 GPRESSAVG: 122960 -38.7044 -11.3057 148.52 -9.09978 -73.9972 -105.869 83.5875 -4.2271 97.1182 TIMING: 122960 CPU: 372.33, 0.00287005/step Wall: 372.33, 0.00287005/step, 0.30059 hours remaining, 205.289062 MB of memory in use. ENERGY: 122960 758.4880 2072.2898 1997.0098 115.2863 -205706.6504 17797.9263 124.2965 0.0000 34417.5097 -148423.8441 300.5767 -182841.3538 -148323.6668 301.6066 -16.5966 16.1914 558332.1044 -5.1206 -5.1945 PRESSURE: 123000 -29.3016 -227.343 109.604 -250.034 83.2624 -50.5062 -14.4862 50.6355 158.907 GPRESSURE: 123000 16.6015 -208.12 92.4737 -221.717 99.5756 38.3174 -4.06814 -13.5719 173.33 PRESSAVG: 123000 54.8511 -86.1257 129.089 -101.976 -3.16194 -59.0934 11.1666 47.6824 130.531 GPRESSAVG: 123000 56.1532 -72.5484 132.673 -105.51 -3.37203 -48.8402 7.85049 38.7825 129.749 TIMING: 123000 CPU: 372.447, 0.00293816/step Wall: 372.447, 0.00293816/step, 0.30769 hours remaining, 205.289062 MB of memory in use. ENERGY: 123000 704.4582 2097.7888 1967.4660 114.4601 -205907.7264 18002.7215 113.4485 0.0000 34483.2438 -148424.1395 301.1507 -182907.3833 -148325.7814 301.3074 70.9558 96.5022 559243.4896 60.7401 60.8434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 123040 -304.437 141.696 -34.1784 150.838 -161.144 -7.13778 -106.717 102.048 -174.495 GPRESSURE: 123040 -257.842 94.6634 13.2295 143.96 -112.603 -57.8801 -63.5171 132.882 -169.417 PRESSAVG: 123040 6.71506 -62.5046 134.739 -67.6745 18.0858 -63.3952 24.5463 39.3587 -96.6681 GPRESSAVG: 123040 4.40003 -67.6239 136.901 -61.334 24.522 -67.7111 25.0229 51.0827 -99.7339 TIMING: 123040 CPU: 372.584, 0.00341097/step Wall: 372.584, 0.00341097/step, 0.357167 hours remaining, 205.289062 MB of memory in use. ENERGY: 123040 751.8417 2122.4471 2012.1784 119.4757 -205766.4060 17755.6279 114.7223 0.0000 34389.9013 -148500.2116 300.3356 -182890.1130 -148400.2831 300.4823 -213.3590 -179.9537 559787.5734 -23.9557 -23.6040 PRESSURE: 123080 -132.243 -122.47 2.44268 -115.146 -39.9421 -187.106 -36.2327 -8.10801 26.0753 GPRESSURE: 123080 -114.223 -126.002 50.1105 -58.1284 -15.5636 -172.088 -61.274 -23.9719 93.264 PRESSAVG: 123080 -41.6702 51.7709 -33.8852 55.0492 96.645 -77.2824 -87.7969 73.6379 -57.3198 GPRESSAVG: 123080 -41.4189 44.4462 -25.8002 61.1425 96.4282 -88.4117 -83.6376 80.851 -56.4332 TIMING: 123080 CPU: 372.7, 0.00290779/step Wall: 372.7, 0.00290779/step, 0.304446 hours remaining, 205.289062 MB of memory in use. ENERGY: 123080 690.3404 2085.6303 1994.8776 108.3240 -205554.8587 17723.2377 115.0120 0.0000 34279.3651 -148558.0717 299.3702 -182837.4368 -148467.7140 300.2863 -48.7032 -12.1742 559252.5781 -0.7817 -0.4746 PRESSURE: 123120 165.497 21.2551 -144.722 4.62937 -39.025 -186.083 -117.304 -42.4956 30.4838 GPRESSURE: 123120 153.747 6.39578 -175.437 -10.9169 36.9143 -163.852 45.1916 -73.4151 40.057 PRESSAVG: 123120 -69.2151 -49.1841 -68.8109 -43.9168 189.283 -166.766 -72.9943 1.83436 22.2144 GPRESSAVG: 123120 -68.7302 -41.674 -76.2408 -49.15 189.365 -162.767 -73.7793 -8.99515 22.4497 TIMING: 123120 CPU: 372.816, 0.00290161/step Wall: 372.816, 0.00290161/step, 0.303766 hours remaining, 205.289062 MB of memory in use. ENERGY: 123120 731.4249 2108.6184 2005.1131 117.1804 -206014.9247 17977.7267 114.1889 0.0000 34420.0287 -148540.6435 300.5987 -182960.6722 -148443.5308 300.0035 52.3185 76.9062 559321.7131 47.4273 47.6947 PRESSURE: 123160 -119.66 -6.68359 -211.374 -34.2346 47.4551 70.3549 -132.058 136.981 6.50837 GPRESSURE: 123160 -60.8684 -46.7579 -211.721 -44.2891 96.2298 104.268 -134.209 131.846 4.30151 PRESSAVG: 123160 58.0245 13.8832 -32.3954 -2.96576 -18.7516 -76.2938 18.048 33.6343 -36.081 GPRESSAVG: 123160 52.0103 15.9945 -42.1222 -6.43348 -15.4065 -73.1311 18.6792 42.5297 -32.643 TIMING: 123160 CPU: 372.932, 0.00290135/step Wall: 372.932, 0.00290135/step, 0.303707 hours remaining, 205.289062 MB of memory in use. ENERGY: 123160 792.4673 2137.5415 2014.4874 106.7768 -205779.3844 17874.2568 120.1971 0.0000 34134.0735 -148599.5839 298.1014 -182733.6575 -148506.0032 299.7451 -21.8989 13.2210 559029.2960 1.0640 1.3203 PRESSURE: 123200 -171.135 -40.0748 -151.119 -49.5382 -359.215 5.10365 -45.062 -5.28354 -110.256 GPRESSURE: 123200 -102.536 -23.7149 -189.212 -77.9128 -342.007 73.1334 35.2971 -122.204 -96.8314 PRESSAVG: 123200 -24.4399 -38.3673 -141.541 -54.8534 -84.1884 19.5818 -55.0481 45.872 -19.4087 GPRESSAVG: 123200 -17.414 -49.3115 -129.968 -47.8065 -89.5657 18.6566 -55.3403 45.1167 -21.0837 TIMING: 123200 CPU: 373.047, 0.00287444/step Wall: 373.047, 0.00287444/step, 0.300858 hours remaining, 205.289062 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: 123200 733.7260 2073.0005 2002.7545 109.1653 -205261.0149 17419.9376 111.9675 0.0000 34163.3845 -148647.0790 298.3573 -182810.4635 -148552.4152 298.6443 -213.5353 -180.4583 559277.5170 -42.6790 -42.6878 PRESSURE: 123240 327.414 -7.6169 -55.8893 51.0027 -160.886 85.9083 61.6586 45.9341 -209.739 GPRESSURE: 123240 273.199 -37.3371 -75.0244 73.5416 -75.0303 32.7668 119.836 41.7962 -149.536 PRESSAVG: 123240 44.7592 -3.80948 -77.4062 14.7884 -61.6664 11.2484 49.5543 -18.3963 72.635 GPRESSAVG: 123240 42.1415 0.126209 -70.5993 16.4266 -59.6427 17.7721 40.2751 -33.0304 73.3201 TIMING: 123240 CPU: 373.164, 0.00291529/step Wall: 373.164, 0.00291529/step, 0.305101 hours remaining, 205.289062 MB of memory in use. ENERGY: 123240 712.9321 2085.4863 1971.5463 114.9843 -205822.0422 17706.5240 105.9357 0.0000 34435.8425 -148688.7910 300.7368 -183124.6336 -148589.1278 298.5385 -14.4036 16.2111 557497.9916 18.5760 18.6063 PRESSURE: 123280 -39.1306 -98.5689 -215.04 -53.0486 -99.0531 59.2423 -154.911 57.2815 -380.922 GPRESSURE: 123280 30.9483 -30.447 -223.699 -80.6321 -78.132 26.7137 -116.991 102.967 -376.377 PRESSAVG: 123280 33.2074 -33.6436 -33.2617 17.5784 21.7266 71.911 31.0396 44.866 -47.564 GPRESSAVG: 123280 35.4859 -32.9156 -48.7185 14.8972 14.0525 81.2765 40.2802 43.6831 -42.6068 TIMING: 123280 CPU: 373.279, 0.00288873/step Wall: 373.279, 0.00288873/step, 0.30229 hours remaining, 205.289062 MB of memory in use. ENERGY: 123280 734.3100 2056.9516 2025.9723 114.8553 -205765.6943 17595.3730 120.3489 0.0000 34461.8415 -148656.0416 300.9638 -183117.8831 -148554.2152 300.6024 -173.0353 -141.1869 557612.4650 2.4567 2.3105 PRESSURE: 123320 -25.0126 -41.2907 188.156 -34.474 21.1949 -91.1307 145.078 -55.4555 134.93 GPRESSURE: 123320 -0.36408 -12.7325 278.199 -29.4249 108.924 -124.784 123.255 -62.7863 119.318 PRESSAVG: 123320 -17.5232 -50.7569 -27.9416 -21.9085 -124.969 94.7464 -6.32829 101.864 -10.5173 GPRESSAVG: 123320 -19.6467 -48.2938 -16.1605 -34.5897 -112.199 75.2042 -17.8874 119.948 -19.4572 TIMING: 123320 CPU: 373.393, 0.00284917/step Wall: 373.393, 0.00284917/step, 0.298118 hours remaining, 205.289062 MB of memory in use. ENERGY: 123320 731.8482 2143.3633 1977.3224 107.6516 -205949.6844 17932.4220 124.9423 0.0000 34302.6031 -148629.5315 299.5732 -182932.1346 -148529.8564 300.0495 43.7041 75.9595 557278.3144 -51.0033 -50.4344 PRESSURE: 123360 199.719 135.103 -193.761 122.71 -26.9132 97.8241 -229.293 134.394 240.138 GPRESSURE: 123360 230.683 86.5095 -148.907 116 -60.7251 68.3929 -210.543 97.7228 339.168 PRESSAVG: 123360 -58.7728 80.1613 62.9741 77.0345 -13.3225 14.2668 -0.532551 63.4905 200.087 GPRESSAVG: 123360 -58.4157 79.4932 57.5134 83.4776 -17.6346 25.6134 1.72449 55.9191 203.457 TIMING: 123360 CPU: 373.508, 0.00286589/step Wall: 373.508, 0.00286589/step, 0.299836 hours remaining, 205.289062 MB of memory in use. ENERGY: 123360 752.8666 2088.1315 1967.1754 98.2689 -205645.2938 17919.5333 117.6842 0.0000 34055.2459 -148646.3880 297.4129 -182701.6339 -148552.3361 299.4937 137.6481 169.7085 557374.3306 42.6639 42.4688 PRESSURE: 123400 -111.803 29.0748 -129.131 -25.077 -245.071 -145.167 -163.709 -159.284 274.591 GPRESSURE: 123400 -109.841 57.6245 -145.365 -24.7218 -134.23 -132.469 -132.102 -187.273 272.848 PRESSAVG: 123400 -9.90211 89.1287 -47.2077 54.5332 -95.0263 -67.3958 -73.6688 -48.9939 163.01 GPRESSAVG: 123400 -7.99241 87.3513 -45.0396 65.2372 -98.5072 -73.89 -64.7287 -52.6114 165.063 TIMING: 123400 CPU: 373.623, 0.00287437/step Wall: 373.623, 0.00287437/step, 0.300691 hours remaining, 205.289062 MB of memory in use. ENERGY: 123400 758.7803 2081.6536 1982.1659 113.4287 -206077.8329 17873.5030 114.2972 0.0000 34499.4858 -148654.5184 301.2926 -183154.0042 -148551.8248 299.6379 -27.4278 9.5924 557612.7072 19.3604 19.5211 PRESSURE: 123440 55.2761 -20.6648 57.1972 -90.5127 -27.5727 109.39 -10.1574 44.5941 235.471 GPRESSURE: 123440 143.587 24.3672 86.7321 -92.3547 29.9078 150.397 -54.6742 77.6667 189.792 PRESSAVG: 123440 111.333 12.9216 -5.96952 -48.8874 -211.697 -32.3948 -62.3874 -84.5553 64.7423 GPRESSAVG: 123440 108.133 12.7473 10.0624 -54.7413 -209.605 -29.8435 -71.0304 -85.0572 64.5578 TIMING: 123440 CPU: 373.737, 0.00285819/step Wall: 373.737, 0.00285819/step, 0.298967 hours remaining, 205.289062 MB of memory in use. ENERGY: 123440 738.4256 2086.7902 1983.2961 118.6002 -206068.0206 17993.6642 108.8918 0.0000 34359.6144 -148678.7382 300.0711 -183038.3526 -148577.0448 299.6756 87.7247 121.0955 557978.1033 -11.8741 -12.3048 PRESSURE: 123480 152.119 110.58 120.901 19.1408 -256.408 70.5527 113.874 22.438 24.5033 GPRESSURE: 123480 128.348 71.5783 -0.21197 15.0135 -188.053 85.2533 175.732 -11.841 91.3385 PRESSAVG: 123480 114.651 -0.807206 143.541 -89.169 -81.7654 112.277 95.7534 35.6932 -134.547 GPRESSAVG: 123480 111.687 5.03984 124.246 -98.4615 -77.2868 104.47 107.653 42.3897 -134.797 TIMING: 123480 CPU: 373.852, 0.00286947/step Wall: 373.852, 0.00286947/step, 0.300115 hours remaining, 205.289062 MB of memory in use. ENERGY: 123480 695.9434 2059.3881 1965.3881 134.9134 -205669.0826 17711.7759 117.7946 0.0000 34430.5551 -148553.3239 300.6906 -182983.8790 -148452.9055 299.8462 -26.5952 10.5447 558645.2100 -33.8869 -33.4655 PRESSURE: 123520 220.926 66.7507 -6.33708 38.9379 -2.52541 53.0868 43.9912 26.8177 -50.8257 GPRESSURE: 123520 220.817 165.527 51.5947 32.5635 55.0692 127.737 -18.7558 -4.14217 -15.9453 PRESSAVG: 123520 49.4715 20.7233 116.681 -35.1388 -20.3909 49.4333 151.327 33.4955 -13.3495 GPRESSAVG: 123520 50.9914 20.5241 125.727 -25.8405 -22.857 54.6256 142.191 26.4026 -12.1985 TIMING: 123520 CPU: 373.968, 0.00289615/step Wall: 373.968, 0.00289615/step, 0.302873 hours remaining, 205.289062 MB of memory in use. ENERGY: 123520 738.3174 2122.6422 1983.5613 123.5081 -205999.1185 17934.8016 115.9304 0.0000 34338.5423 -148641.8151 299.8870 -182980.3574 -148539.7071 300.8983 55.8582 86.6470 557834.1167 5.2437 5.3120 PRESSURE: 123560 -98.3933 148.977 -87.9022 182.593 -226.726 280.286 -32.5545 209.926 -44.3152 GPRESSURE: 123560 -64.5339 212.969 -100.563 129.014 -151.659 290.879 29.9474 111.894 -50.7325 PRESSAVG: 123560 -4.0781 77.587 -28.5569 75.7764 72.8705 162.565 24.7378 113.996 -65.9835 GPRESSAVG: 123560 -0.744434 80.6401 -29.8405 74.7301 70.2752 156.88 27.0277 111.352 -65.6738 TIMING: 123560 CPU: 374.084, 0.00291319/step Wall: 374.084, 0.00291319/step, 0.304623 hours remaining, 205.289062 MB of memory in use. ENERGY: 123560 746.4192 2075.1388 1993.0036 137.5852 -205682.0288 17580.5438 111.6814 0.0000 34442.4940 -148595.1629 300.7949 -183037.6569 -148499.6244 300.6480 -123.1449 -88.9751 558387.5261 0.9363 1.2856 PRESSURE: 123600 -160.072 101.698 -108.682 162.192 247.508 180.986 -91.7888 271.679 63.6315 GPRESSURE: 123600 -111.344 119.719 -72.2031 169.419 239.975 110.441 -35.7632 277.036 108.704 PRESSAVG: 123600 -40.5101 125.158 -18.1335 182.612 52.0757 144.79 21.5042 145.194 -93.3846 GPRESSAVG: 123600 -47.335 118.439 -24.134 182.619 57.919 150.708 29.7839 149.358 -92.5121 TIMING: 123600 CPU: 374.202, 0.00293639/step Wall: 374.202, 0.00293639/step, 0.307016 hours remaining, 205.289062 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: 123600 761.6865 2104.3521 2000.7994 118.1877 -205989.1307 17937.2110 116.2854 0.0000 34377.3764 -148573.2323 300.2262 -182950.6087 -148477.6520 300.3608 50.3561 79.1120 557306.7824 -27.2730 -27.3094 PRESSURE: 123640 63.5335 14.0252 271.569 33.4656 -81.4029 -128.869 279.917 -48.9929 -297.97 GPRESSURE: 123640 113.327 36.1002 171.501 24.3024 -58.8428 -56.0563 318.702 -97.6941 -277.485 PRESSAVG: 123640 33.7461 54.6829 79.5181 100.799 70.5567 -133.45 95.3936 -35.1509 -26.5913 GPRESSAVG: 123640 43.489 63.8474 73.7084 103.194 62.9724 -129.628 84.8394 -44.7346 -28.7951 TIMING: 123640 CPU: 374.318, 0.00291385/step Wall: 374.318, 0.00291385/step, 0.304627 hours remaining, 205.289062 MB of memory in use. ENERGY: 123640 740.7511 2073.8908 1985.2930 127.0891 -205545.6783 17571.0963 118.7221 0.0000 34422.0706 -148506.7652 300.6165 -182928.8358 -148411.3801 300.7362 -105.2799 -74.3336 557883.9393 25.9038 25.8888 PRESSURE: 123680 -25.0266 132.037 19.3585 80.1205 -191.622 -22.7665 25.465 -17.0972 -98.3757 GPRESSURE: 123680 -48.4947 131.405 19.633 19.3116 -130.166 -68.4577 54.4132 16.6983 -51.3266 PRESSAVG: 123680 -26.6727 24.0192 23.9643 8.60523 44.414 -17.3959 28.78 22.7605 -93.8961 GPRESSAVG: 123680 -34.4744 12.4442 21.814 9.63724 55.3848 -26.2797 30.6444 35.6584 -97.5709 TIMING: 123680 CPU: 374.434, 0.00289146/step Wall: 374.434, 0.00289146/step, 0.302253 hours remaining, 205.289062 MB of memory in use. ENERGY: 123680 711.6608 2085.6883 2004.1605 110.5341 -205604.0719 17536.5406 116.1137 0.0000 34566.6329 -148472.7410 301.8790 -183039.3739 -148375.1986 301.9434 -105.0082 -76.6623 557351.5887 -25.3849 -25.5535 PRESSURE: 123720 -71.0344 147.715 149.082 98.7263 -499.663 95.0612 202.478 113.786 123.883 GPRESSURE: 123720 -38.4301 266.134 245.289 -14.5931 -408.917 177.227 146.226 50.6089 94.0043 PRESSAVG: 123720 -18.1346 28.3886 208.761 -36.4445 -31.2172 1.29312 225.107 27.0016 140.725 GPRESSAVG: 123720 -14.007 35.2788 219.01 -32.5277 -38.6472 -0.964474 221.607 26.4765 143.593 TIMING: 123720 CPU: 374.551, 0.00293448/step Wall: 374.551, 0.00293448/step, 0.306718 hours remaining, 205.289062 MB of memory in use. ENERGY: 123720 736.9842 2108.8201 1977.7300 112.6408 -205602.7694 17571.6875 119.4719 0.0000 34547.4006 -148428.0343 301.7110 -182975.4349 -148335.3076 302.3003 -148.9382 -117.7810 557540.6360 30.4578 30.3128 PRESSURE: 123760 89.0033 138.714 13.4222 149.252 -407.083 32.9701 114.152 7.82856 -100.777 GPRESSURE: 123760 76.2929 146.945 -17.3456 117.732 -333.646 82.7382 168.724 2.85377 -66.2788 PRESSAVG: 123760 15.5898 37.5666 50.0287 26.6781 -220.914 88.2109 144.903 99.0223 88.4726 GPRESSAVG: 123760 16.3916 31.6514 50.3329 15.9027 -219.835 96.1664 144.497 92.6308 88.0485 TIMING: 123760 CPU: 374.667, 0.00287779/step Wall: 374.667, 0.00287779/step, 0.300761 hours remaining, 205.289062 MB of memory in use. ENERGY: 123760 774.0749 2113.9440 1978.6819 108.2847 -205374.6608 17483.2630 119.9100 0.0000 34392.9426 -148403.5597 300.3621 -182796.5023 -148308.5989 301.2619 -139.6190 -107.8772 558141.9224 -38.9505 -38.4649 PRESSURE: 123800 77.9119 -12.1743 -3.58744 -45.5992 -175.76 103.891 67.6404 -24.1118 -127.023 GPRESSURE: 123800 85.3965 44.6019 -0.178979 -75.348 -162.02 151.325 59.8724 21.9335 -54.199 PRESSAVG: 123800 57.4718 16.1487 -19.7774 5.10406 -48.5043 110.507 63.5363 29.9224 -128.307 GPRESSAVG: 123800 59.6499 16.9693 -19.2029 10.1564 -52.7603 107.793 65.1938 29.4117 -126.276 TIMING: 123800 CPU: 374.783, 0.00290699/step Wall: 374.783, 0.00290699/step, 0.30378 hours remaining, 205.289062 MB of memory in use. ENERGY: 123800 729.9117 2103.9129 1990.7326 118.3978 -205287.6301 17416.1744 116.4754 0.0000 34472.6635 -148339.3617 301.0583 -182812.0252 -148242.0719 301.9238 -74.9568 -43.6076 557966.5635 -39.7797 -39.7955 PRESSURE: 123840 271.096 -207.838 1.30138 -306.201 -71.5105 283.434 29.3798 98.8157 230.009 GPRESSURE: 123840 291.699 -143.571 13.3876 -309.626 1.31371 177.781 3.31088 174.657 225.335 PRESSAVG: 123840 64.0669 -114.332 62.7202 -173.075 -81.7442 63.1082 90.383 -101.653 85.3524 GPRESSAVG: 123840 63.0913 -104.008 60.4861 -177.051 -75.9808 57.1201 90.3743 -98.8216 81.5718 TIMING: 123840 CPU: 374.9, 0.00293577/step Wall: 374.9, 0.00293577/step, 0.306756 hours remaining, 205.289062 MB of memory in use. ENERGY: 123840 757.1354 2065.8436 2014.6045 120.8154 -205983.4868 17992.8977 118.0510 0.0000 34627.7328 -148286.4065 302.4126 -182914.1393 -148196.9447 302.0647 143.1982 172.7825 557058.7226 22.5583 22.8941 PRESSURE: 123880 145.667 85.9548 131.052 4.16093 40.1327 198.852 77.4937 30.6573 191.911 GPRESSURE: 123880 208.216 -19.029 87.1549 21.8781 13.0729 138.844 92.9004 49.5198 257.957 PRESSAVG: 123880 43.0004 50.1215 -6.04012 -54.3575 -52.3822 245.062 -7.13228 47.1539 47.0798 GPRESSAVG: 123880 43.8685 38.8427 -3.76714 -38.965 -54.2917 257.302 -11.5777 47.9593 47.4657 TIMING: 123880 CPU: 375.016, 0.00289327/step Wall: 375.016, 0.00289327/step, 0.302282 hours remaining, 205.289062 MB of memory in use. ENERGY: 123880 740.2848 2058.3725 1990.9293 122.6373 -205965.0162 18038.8551 120.0124 0.0000 34614.0215 -148279.9032 302.2929 -182893.9247 -148185.5123 302.3774 125.9036 159.7486 557556.6525 12.5660 12.3475 PRESSURE: 123920 -74.5889 70.0315 189.193 31.9068 -80.1592 29.0282 146.314 -55.5355 154.966 GPRESSURE: 123920 -93.4746 74.4276 165.675 -67.9658 -2.6652 61.3604 76.1655 -49.184 194.437 PRESSAVG: 123920 48.8977 -45.3592 90.0826 -94.8665 -50.8115 114.525 41.7267 2.31606 49.9404 GPRESSAVG: 123920 45.3452 -37.8997 88.2518 -108.441 -45.8761 110.52 51.0706 -1.70671 47.7863 TIMING: 123920 CPU: 375.132, 0.00290743/step Wall: 375.132, 0.00290743/step, 0.303729 hours remaining, 205.289062 MB of memory in use. ENERGY: 123920 742.9818 2057.9821 2019.0774 130.1219 -205851.5452 17883.3693 115.9437 0.0000 34655.4503 -148246.6187 302.6547 -182902.0691 -148152.4553 302.0941 0.0727 32.7658 557957.3888 16.0089 15.7518 PRESSURE: 123960 -14.5066 -158.408 161.585 -102.463 -9.59882 -66.1228 92.8711 -129.098 -89.6271 GPRESSURE: 123960 35.6412 -161.872 69.9244 -199.658 -14.4791 -46.6028 107.326 -129.25 -40.5872 PRESSAVG: 123960 -19.2249 -129.386 125.451 -123.757 -30.4611 -22.7181 67.8962 -104.603 -44.3506 GPRESSAVG: 123960 -18.5973 -136.697 119.993 -114.816 -38.4539 -23.6926 61.9484 -96.5279 -36.9931 TIMING: 123960 CPU: 375.248, 0.00287965/step Wall: 375.248, 0.00287965/step, 0.300795 hours remaining, 205.289062 MB of memory in use. ENERGY: 123960 749.3856 2072.8393 2000.4539 119.2448 -205634.9375 17750.4305 113.2579 0.0000 34575.5710 -148253.7544 301.9571 -182829.3254 -148158.1750 301.9715 -37.9108 -6.4750 557275.3572 -31.3455 -31.3481 WRITING COORDINATES TO DCD FILE Equilibration.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: 124000 -135.384 -144.077 20.9063 -64.146 271.252 -111.492 -12.7154 -213.296 -166.587 GPRESSURE: 124000 -131.275 -167.593 59.1475 -34.2267 276.964 17.4312 37.2542 -345.092 -73.5461 PRESSAVG: 124000 8.14635 -88.8284 36.7612 -17.8959 80.4337 65.7251 -17.0453 -21.395 22.6337 GPRESSAVG: 124000 11.4083 -93.0157 44.0837 -26.0285 84.3506 63.3495 -7.65106 -26.9216 14.5973 TIMING: 124000 CPU: 375.573, 0.00813158/step Wall: 375.573, 0.00813158/step, 0.849299 hours remaining, 205.289062 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: 124000 746.5488 2087.6785 1990.3916 129.7477 -205541.4852 17812.2064 123.2374 0.0000 34372.7495 -148278.9253 300.1858 -182651.6748 -148181.7857 301.0779 -10.2393 24.0473 557220.5202 37.0712 36.7854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 PRESSURE: 124040 -252.074 -201.941 27.2301 -144.558 -33.6254 -145.69 29.6699 -168.459 -241.278 GPRESSURE: 124040 -177.755 -300.258 -55.5794 -157.794 -48.6305 -112.028 107.949 -259.53 -180.456 PRESSAVG: 124040 -96.1515 -222.147 64.4845 -145.96 125.531 0.661274 64.6825 -66.0227 22.1483 GPRESSAVG: 124040 -100.76 -220.422 51.0261 -144.52 126.418 10.997 71.3269 -71.1398 26.9636 TIMING: 124040 CPU: 375.766, 0.0048386/step Wall: 375.766, 0.0048386/step, 0.505311 hours remaining, 205.289062 MB of memory in use. ENERGY: 124040 745.7652 2095.5217 2000.1280 126.2244 -205492.3889 17605.2378 115.4662 0.0000 34526.2075 -148277.8380 301.5260 -182804.0456 -148184.7348 300.7536 -175.6592 -135.6138 557485.0035 17.1760 17.5405 PRESSURE: 124080 -175.155 146.768 180.079 200.719 -366.594 -139.876 187.277 -32.8515 -11.6731 GPRESSURE: 124080 -124.732 158.559 175.792 196.305 -278.615 -122.016 238.366 2.07835 -54.6317 PRESSAVG: 124080 -74.0665 50.0239 26.1088 98.1688 -34.8999 -92.4586 25.9523 -41.5755 -57.4201 GPRESSAVG: 124080 -72.6115 53.2784 46.4965 105.008 -33.0666 -102.894 4.8974 -35.6177 -60.8599 TIMING: 124080 CPU: 375.882, 0.00289588/step Wall: 375.882, 0.00289588/step, 0.302394 hours remaining, 205.289062 MB of memory in use. ENERGY: 124080 742.3551 2040.7928 2017.6270 121.1979 -205446.9858 17532.9466 117.2435 0.0000 34545.3294 -148329.4936 301.6930 -182874.8230 -148233.4476 302.0547 -184.4739 -152.6595 556937.5827 -55.4622 -55.5127 PRESSURE: 124120 -99.0098 110.692 81.1688 111.36 184.8 -131.097 166.182 -71.3598 -32.6273 GPRESSURE: 124120 -84.1724 118.338 44.6956 27.6519 203.593 -91.809 144.974 -118.946 27.6705 PRESSAVG: 124120 33.5698 94.8855 71.8527 123.457 80.4907 -149.636 109.666 -55.9433 -147.219 GPRESSAVG: 124120 27.1974 100.802 62.4703 116.353 75.5129 -145.373 113.574 -55.9143 -138.296 TIMING: 124120 CPU: 375.997, 0.00288119/step Wall: 375.997, 0.00288118/step, 0.300828 hours remaining, 205.289062 MB of memory in use. ENERGY: 124120 707.4197 2061.9721 2005.6628 112.0354 -205439.2101 17715.0452 116.0241 0.0000 34349.0733 -148371.9775 299.9790 -182721.0508 -148281.7826 300.8965 17.7211 49.0303 556885.3741 -11.0527 -11.8619 PRESSURE: 124160 -186.978 -37.8302 -190.189 -45.099 -369.097 43.4012 -50.365 43.1924 -270.367 GPRESSURE: 124160 -130.623 -35.5839 -222.042 -4.21993 -320.356 54.8872 -25.8184 -61.008 -271.905 PRESSAVG: 124160 44.4929 121.772 -145.113 120.801 122.078 -10.4802 -16.0538 12.4007 -49.1496 GPRESSAVG: 124160 51.691 120.514 -150.354 129.697 122.094 -12.2816 -2.47387 9.71396 -55.994 TIMING: 124160 CPU: 376.114, 0.00290454/step Wall: 376.114, 0.00290454/step, 0.303234 hours remaining, 205.289062 MB of memory in use. ENERGY: 124160 749.2051 2057.3244 1976.3652 119.8121 -205141.4940 17404.8809 123.1284 0.0000 34209.1253 -148501.6528 298.7568 -182710.7781 -148400.4308 301.2818 -275.4807 -240.9613 557448.9295 39.1404 39.2637 PRESSURE: 124200 -405.588 32.4937 -127.963 44.865 20.3931 125.168 -50.1772 88.2139 -281.573 GPRESSURE: 124200 -394.436 -43.4074 -110.286 -22.2141 7.18668 141.339 -52.4946 125.945 -185.323 PRESSAVG: 124200 -56.6425 36.7856 -185.095 38.5101 139.29 44.2218 -77.0213 38.0272 -145.316 GPRESSAVG: 124200 -54.6595 29.0198 -180.094 31.4633 137.061 42.364 -84.9721 49.8433 -143.179 TIMING: 124200 CPU: 376.229, 0.00289316/step Wall: 376.229, 0.00289316/step, 0.302014 hours remaining, 205.289062 MB of memory in use. ENERGY: 124200 736.4132 2010.5536 2006.1760 109.2171 -205307.5253 17336.0562 114.5882 0.0000 34516.2481 -148478.2729 301.4390 -182994.5209 -148378.8302 301.4028 -222.2559 -190.8573 557765.5019 -20.8895 -20.2591 PRESSURE: 124240 172.126 25.8241 52.5145 1.22403 9.57535 140.426 68.1136 83.4545 -24.3023 GPRESSURE: 124240 235.237 -18.4899 50.5207 58.4088 21.5839 112.399 70.6236 25.1183 -4.57071 PRESSAVG: 124240 -43.1523 47.0339 -103.724 35.0227 81.6107 85.0503 -60.1844 18.5861 -10.3481 GPRESSAVG: 124240 -38.4849 49.9369 -101.753 32.2493 84.1969 93.7638 -57.2993 2.84829 -17.0346 TIMING: 124240 CPU: 376.344, 0.00287124/step Wall: 376.344, 0.00287124/step, 0.299694 hours remaining, 205.289062 MB of memory in use. ENERGY: 124240 772.2539 2061.1528 2007.3301 103.2352 -205538.1747 17689.3316 106.9093 0.0000 34296.1232 -148501.8385 299.5166 -182797.9617 -148406.6546 300.2085 52.4664 84.0833 557099.6312 9.3701 9.5591 PRESSURE: 124280 -164.794 -62.5271 -87.5432 -49.9838 -51.1419 -33.9713 -82.8088 -137.693 -135.267 GPRESSURE: 124280 -127.911 12.842 -40.9517 -97.0405 -36.6663 -47.9658 -32.3078 -171.02 -76.0272 PRESSAVG: 124280 94.0842 -90.2295 44.432 -84.3796 -49.9467 -41.6231 61.4459 -115.961 -6.67214 GPRESSAVG: 124280 89.7934 -86.4104 48.1353 -83.478 -47.7072 -52.1583 52.4555 -111.923 -4.66754 TIMING: 124280 CPU: 376.459, 0.00287109/step Wall: 376.459, 0.00287109/step, 0.299646 hours remaining, 205.289062 MB of memory in use. ENERGY: 124280 728.7737 2080.6731 1957.7510 117.5140 -205488.8503 17530.6063 108.7707 0.0000 34489.8760 -148474.8856 301.2087 -182964.7616 -148375.7159 299.8493 -117.0674 -80.2013 557303.0447 12.4885 12.4729 LDB: ============= START OF LOAD BALANCING ============== 379.869 LDB: ============== END OF LOAD BALANCING =============== 379.869 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.87 PRESSURE: 124320 -123.405 42.6622 14.5595 49.2189 99.7786 85.3236 -0.855273 -0.782382 -283.03 GPRESSURE: 124320 -86.9239 69.2929 0.60654 -41.985 139.323 147.151 -31.8838 -11.8727 -251.568 PRESSAVG: 124320 35.803 -25.3616 0.000151907 -11.4798 103.264 10.6956 -12.1766 -105.021 -73.7536 GPRESSAVG: 124320 32.2634 -34.4968 -18.308 2.6117 99.9716 14.3385 -2.9712 -108.941 -67.3143 TIMING: 124320 CPU: 376.578, 0.00296414/step Wall: 376.578, 0.00296414/step, 0.309325 hours remaining, 206.632812 MB of memory in use. ENERGY: 124320 719.8842 2073.1099 2006.3484 112.7017 -205484.9535 17535.3899 119.8190 0.0000 34563.7981 -148353.9025 301.8542 -182917.7006 -148259.0746 301.5024 -102.2191 -66.3897 557991.9614 21.7711 21.6402 PRESSURE: 124360 113.192 15.0954 -183.393 55.1291 -115.27 -62.7669 -165.065 -25.5347 -78.0483 GPRESSURE: 124360 78.258 -4.30951 -129.145 44.5252 -4.15175 -108.645 -252.294 -13.022 -48.5327 PRESSAVG: 124360 -15.1068 -39.5814 -69.6367 -28.1475 110.522 -4.91174 -68.7572 -35.0857 -69.1037 GPRESSAVG: 124360 -12.4502 -25.3512 -61.4664 -46.1383 111.24 -12.8435 -71.3438 -23.8343 -71.6897 TIMING: 124360 CPU: 376.694, 0.00290029/step Wall: 376.694, 0.00290029/step, 0.302629 hours remaining, 206.835938 MB of memory in use. ENERGY: 124360 726.2207 2022.9217 1987.0163 121.3147 -205611.2179 17749.4441 115.3851 0.0000 34550.4565 -148338.4587 301.7377 -182888.9152 -148237.2582 300.6756 -26.7087 8.5245 557585.3486 8.7704 9.0336 LDB: ============= START OF LOAD BALANCING ============== 380.161 LDB: Largest compute 4827 load 0.028611 is 24.3% of average load 0.117509 LDB: Average compute 0.001718 is 1.5% of average load 0.117509 LDB: TIME 380.163 LOAD: AVG 0.117509 MAX 0.16179 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.836 MB LDB: TIME 380.164 LOAD: AVG 0.117509 MAX 0.16179 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.879 MB LDB: TIME 380.164 LOAD: AVG 0.117509 MAX 0.16179 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 380.166 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 380.169 PRESSURE: 124400 44.1577 -60.0631 -90.6749 -12.2223 -0.983401 -154.836 -120.651 -9.91549 120.288 GPRESSURE: 124400 82.3301 -131.662 -94.8475 15.0433 40.5373 -208.392 -94.4998 7.93108 135.572 PRESSAVG: 124400 113.113 -82.0046 -119.782 -19.9262 29.1493 -66.0266 -132.226 38.6205 -138.099 GPRESSAVG: 124400 118.018 -93.7912 -120.848 -9.99275 27.5139 -57.5866 -131.314 37.5975 -140.29 TIMING: 124400 CPU: 376.819, 0.00312643/step Wall: 376.819, 0.00312643/step, 0.326191 hours remaining, 206.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124400 706.5667 1994.7770 1967.5242 119.6461 -205661.4960 17865.7659 113.7416 0.0000 34599.1991 -148294.2755 302.1634 -182893.4745 -148198.1187 300.8849 54.4875 86.1466 557784.2514 1.3876 1.7473 PRESSURE: 124440 -305.221 51.3972 -18.0485 6.61684 43.6936 -174.44 -92.4565 -8.26854 -134.479 GPRESSURE: 124440 -295.579 64.0872 25.5586 -19.1177 124.431 -223.358 -56.0974 -23.6229 -115.667 PRESSAVG: 124440 -45.8418 -18.7533 -6.20296 -14.1769 -62.781 -109.428 -48.9026 58.8375 -1.25105 GPRESSAVG: 124440 -45.7275 -15.5575 8.99807 -17.6274 -62.7016 -113.93 -58.3019 57.4803 -2.26628 TIMING: 124440 CPU: 376.937, 0.00295332/step Wall: 376.937, 0.00295332/step, 0.308097 hours remaining, 206.000000 MB of memory in use. ENERGY: 124440 751.7123 2006.6722 1985.1525 116.5246 -205184.3000 17525.5677 109.4831 0.0000 34450.7718 -148238.4157 300.8672 -182689.1876 -148139.0812 300.5251 -132.0022 -95.6049 558646.1684 -36.6246 -36.8985 PRESSURE: 124480 -219.269 -21.7848 99.2026 -133.656 141.249 -124.62 -4.11383 -21.2759 275.556 GPRESSURE: 124480 -161.952 -75.3027 109.811 -82.8457 189.948 -80.4644 -38.591 -38.2701 278.922 PRESSAVG: 124480 -234.082 -11.5417 63.6907 -87.4419 182.194 -119.494 -24.5986 13.6816 -45.6251 GPRESSAVG: 124480 -238.253 -13.1303 56.5669 -85.7174 185.342 -118.413 -17.5717 10.7333 -44.3748 TIMING: 124480 CPU: 377.054, 0.0029414/step Wall: 377.054, 0.00294139/step, 0.30682 hours remaining, 206.000000 MB of memory in use. ENERGY: 124480 715.0526 2102.6055 1999.1148 120.5631 -205261.7211 17476.6285 121.2628 0.0000 34404.9984 -148321.4955 300.4674 -182726.4938 -148236.5094 300.3182 65.8453 102.3063 558073.7684 -32.5044 -32.4285 PRESSURE: 124520 -48.5022 186.951 148.004 85.5624 8.67335 -112.598 -7.22865 -21.2118 -23.996 GPRESSURE: 124520 -93.2333 231.79 137.199 -11.0482 100.093 -120.495 -36.4293 -27.3939 31.9044 PRESSAVG: 124520 -5.11883 112.056 179.488 -14.5152 -25.42 -46.5101 43.8131 61.4128 224.72 GPRESSAVG: 124520 -4.75505 109.629 181.524 -12.1371 -24.3006 -48.147 44.6895 62.3008 223.419 TIMING: 124520 CPU: 377.173, 0.00296657/step Wall: 377.173, 0.00296657/step, 0.309413 hours remaining, 206.000000 MB of memory in use. ENERGY: 124520 725.6218 2078.6130 1991.5095 101.4683 -205225.1008 17460.7015 124.1741 0.0000 34308.1545 -148434.8581 299.6216 -182743.0126 -148347.4779 300.5561 -21.2749 12.9214 559037.2014 64.7272 64.7878 PRESSURE: 124560 78.0578 149.861 90.4251 130.349 -12.3873 68.9651 -5.64257 51.3175 92.8165 GPRESSURE: 124560 82.1497 138.039 75.1445 191.134 22.1945 75.3824 -35.6272 122.402 161.228 PRESSAVG: 124560 -160.969 71.4087 114.476 9.58327 172.173 -54.2566 -9.51094 -32.2886 18.4914 GPRESSAVG: 124560 -162.946 72.6731 108.262 0.869342 166.789 -52.212 -6.22291 -38.01 25.5014 TIMING: 124560 CPU: 377.288, 0.00287308/step Wall: 377.288, 0.00287308/step, 0.29963 hours remaining, 206.000000 MB of memory in use. ENERGY: 124560 729.9184 2051.1609 1992.1805 120.9127 -205799.4437 17848.8250 117.0313 0.0000 34468.1094 -148471.3055 301.0186 -182939.4149 -148376.5311 300.4681 52.8290 88.5242 558786.7774 9.8985 9.7814 PRESSURE: 124600 294.233 58.8658 186.444 37.2314 -26.7671 26.6661 172.918 44.0998 -23.1015 GPRESSURE: 124600 344.634 24.1548 168.354 -8.21762 18.9837 43.3965 166.831 -22.3131 -14.5293 PRESSAVG: 124600 26.0059 116.329 114.949 100.969 -27.7283 50.1727 53.749 55.8489 84.5416 GPRESSAVG: 124600 32.7859 116.459 122.421 102.866 -27.9092 58.8944 51.9695 65.7995 78.3051 TIMING: 124600 CPU: 377.405, 0.0029173/step Wall: 377.405, 0.0029173/step, 0.304209 hours remaining, 206.000000 MB of memory in use. ENERGY: 124600 687.7753 2060.4411 1991.8961 118.8756 -205553.2316 17805.1076 121.9787 0.0000 34314.6013 -148452.5559 299.6779 -182767.1572 -148359.2758 300.2593 81.4548 116.3628 559435.1861 27.6064 27.7273 PRESSURE: 124640 -186.882 -45.851 -169.096 -46.6227 66.1297 43.4689 -120.807 0.291703 133.942 GPRESSURE: 124640 -108.234 -36.5718 -134.818 -18.5587 64.4192 32.8394 -95.0965 53.4765 171.695 PRESSAVG: 124640 17.8789 69.5808 -48.3776 47.2242 87.5883 36.9334 -32.2311 19.6155 -118.598 GPRESSAVG: 124640 13.7444 70.6508 -44.7363 56.1242 92.6446 24.8921 -38.4036 11.0113 -119.028 TIMING: 124640 CPU: 377.521, 0.00290512/step Wall: 377.521, 0.00290512/step, 0.302907 hours remaining, 206.000000 MB of memory in use. ENERGY: 124640 744.7377 2049.4381 1975.9075 106.3705 -205571.3515 17792.1097 125.0794 0.0000 34299.0700 -148478.6387 299.5423 -182777.7087 -148385.1232 300.6574 4.3964 42.6267 558876.2600 -4.3769 -4.2130 PRESSURE: 124680 117.717 169.967 -66.5466 166.736 -196.395 64.007 29.9043 -131.851 97.3744 GPRESSURE: 124680 105.099 157.47 -27.0167 220.386 -130.549 43.0722 -21.5988 -101.023 149.813 PRESSAVG: 124680 -9.74604 114.779 -47.9831 116.919 -124.784 4.96169 25.2366 -108.876 140.152 GPRESSAVG: 124680 -11.6039 118.359 -57.3538 117.831 -125.416 10.6276 24.5707 -107.178 143.284 TIMING: 124680 CPU: 377.637, 0.00291214/step Wall: 377.637, 0.00291214/step, 0.303607 hours remaining, 206.000000 MB of memory in use. ENERGY: 124680 717.8755 2056.0366 1979.3801 116.0233 -205751.1364 17865.5417 135.7898 0.0000 34351.8905 -148528.5989 300.0036 -182880.4894 -148425.4817 300.2117 6.2322 41.4543 558776.4917 1.8740 2.0880 PRESSURE: 124720 -175.739 133.942 103.128 115.435 25.4231 219.976 235.633 30.015 -92.9295 GPRESSURE: 124720 -123.882 139.65 112.275 97.601 25.1821 213.714 217.502 15.9462 -42.8613 PRESSAVG: 124720 32.2346 191.607 -65.881 182.161 38.8808 163.428 49.2814 -28.4347 -4.34186 GPRESSAVG: 124720 40.0397 184.415 -61.2369 181.636 36.502 169.952 54.5628 -37.6926 -10.5126 TIMING: 124720 CPU: 377.753, 0.00288352/step Wall: 377.753, 0.00288352/step, 0.300591 hours remaining, 206.000000 MB of memory in use. ENERGY: 124720 759.4765 2069.2809 2009.0097 110.6024 -205581.4025 17796.8507 121.5545 0.0000 34218.3996 -148496.2283 298.8378 -182714.6279 -148400.2474 301.0298 -81.0817 -47.1870 558805.3702 22.2578 22.0097 PRESSURE: 124760 -172.565 360.669 111.405 303.222 167.416 -158.779 142.702 -360.331 -149.282 GPRESSURE: 124760 -145.609 350.715 115.776 277.19 163.551 -49.7707 155.979 -449.205 -82.7786 PRESSAVG: 124760 -18.8998 155.569 -3.22146 121.932 -33.9836 75.9742 89.2883 -133.138 -172.154 GPRESSAVG: 124760 -25.6265 157.415 -0.297155 111.813 -35.7276 80.575 88.0332 -120.751 -164.584 TIMING: 124760 CPU: 377.871, 0.00296171/step Wall: 377.871, 0.00296171/step, 0.308709 hours remaining, 206.000000 MB of memory in use. ENERGY: 124760 773.0882 2041.6776 1981.5335 120.8479 -205592.1843 17600.3083 115.4986 0.0000 34433.5017 -148525.7285 300.7163 -182959.2303 -148423.6121 300.1639 -51.4771 -21.6122 557960.0356 -75.0126 -75.3128 PRESSURE: 124800 70.4772 61.6711 -118.503 -31.6227 180.624 76.5272 -217.305 -9.27077 250.373 GPRESSURE: 124800 55.3681 61.0626 -152.366 -26.9481 222.122 20.4366 -221.708 46.7049 323.368 PRESSAVG: 124800 -77.5834 70.8344 75.1579 -4.48976 158.998 51.2366 41.5762 -93.2132 149.35 GPRESSAVG: 124800 -80.7128 78.7103 76.4346 -0.0161937 158.354 45.3813 49.9868 -96.47 152.296 TIMING: 124800 CPU: 377.989, 0.00293711/step Wall: 377.989, 0.00293711/step, 0.306112 hours remaining, 206.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 124800 758.2659 2083.5064 1975.2633 113.9528 -206041.1794 17976.3358 112.1535 0.0000 34389.5952 -148632.1066 300.3329 -183021.7018 -148536.5607 299.7019 167.1581 200.2860 556916.7230 76.9218 76.6456 PRESSURE: 124840 -136.424 29.166 109.606 -43.1637 -33.3552 -85.3577 -21.2938 -17.9571 -293.431 GPRESSURE: 124840 -98.1466 -0.736668 130.976 -38.267 -50.4349 -63.2698 33.3225 -56.5106 -212.429 PRESSAVG: 124840 62.7278 2.413 263.815 -91.5703 -13.8074 126.112 140.418 129.454 -9.55576 GPRESSAVG: 124840 67.8237 -8.51347 249.342 -89.388 -14.5848 126.12 133.371 128.176 -13.5376 TIMING: 124840 CPU: 378.105, 0.00290811/step Wall: 378.105, 0.00290811/step, 0.303057 hours remaining, 206.000000 MB of memory in use. ENERGY: 124840 787.4585 2062.0882 1984.9013 112.6562 -205464.8966 17584.3090 122.9777 0.0000 34234.8414 -148575.6642 298.9814 -182810.5056 -148479.8294 300.5718 -154.4036 -120.3368 557589.9778 13.1215 13.2338 PRESSURE: 124880 213.927 34.9278 167.709 35.6728 129.977 -112.839 66.6774 1.65655 180.584 GPRESSURE: 124880 196.208 30.1819 156.277 53.201 218.447 -180.452 94.7073 -2.0713 204.616 PRESSAVG: 124880 19.9165 -54.9094 69.6966 -93.4277 -50.9417 -102.963 -59.945 7.93733 80.8548 GPRESSAVG: 124880 12.8929 -47.8758 78.9481 -91.8912 -50.9309 -111.398 -62.4716 17.1239 86.4022 TIMING: 124880 CPU: 378.221, 0.0029056/step Wall: 378.221, 0.0029056/step, 0.302763 hours remaining, 206.000000 MB of memory in use. ENERGY: 124880 746.3241 2045.5651 1999.1822 120.6265 -206211.1170 18031.6292 125.5505 0.0000 34537.6993 -148604.5399 301.6263 -183142.2393 -148505.0497 300.0044 174.8295 206.4237 556077.0041 16.6099 16.1214 PRESSURE: 124920 -103.513 -76.1624 -41.9237 -33.5924 -143.591 -243.528 -78.3099 -147.037 89.1619 GPRESSURE: 124920 -79.0888 -93.8716 19.9163 -99.5162 -156.759 -211.337 -43.0154 -121.515 178.235 PRESSAVG: 124920 10.5163 5.52966 81.4128 30.5828 -41.8483 -132.988 17.9015 -37.1058 50.0103 GPRESSAVG: 124920 14.5451 4.26569 81.2763 30.8492 -44.2151 -128.256 19.2229 -41.0714 47.3978 TIMING: 124920 CPU: 378.338, 0.00291359/step Wall: 378.338, 0.00291359/step, 0.303564 hours remaining, 206.000000 MB of memory in use. ENERGY: 124920 792.1714 2072.0377 1975.6204 117.9656 -205882.6470 17800.8874 124.3837 0.0000 34296.4603 -148703.1205 299.5195 -182999.5808 -148595.3550 300.7625 -52.6474 -19.2043 556548.7863 6.2261 5.9093 PRESSURE: 124960 -183.414 34.128 -75.7248 87.328 -112.38 41.8555 -1.95015 3.98634 -291.215 GPRESSURE: 124960 -95.9179 12.0869 -20.6786 84.569 -113.245 15.6997 -35.2989 52.5609 -285.567 PRESSAVG: 124960 -50.2047 -75.7394 -108.686 -20.02 -83.5387 -37.0867 -91.4049 -14.2489 168.447 GPRESSAVG: 124960 -52.2418 -67.2267 -99.1883 -36.8326 -83.9057 -50.7661 -88.6065 -10.3167 170.618 TIMING: 124960 CPU: 378.454, 0.00290357/step Wall: 378.454, 0.00290357/step, 0.302487 hours remaining, 206.000000 MB of memory in use. ENERGY: 124960 753.6804 2034.2225 1999.0215 99.7711 -205788.4076 17597.2748 123.4138 0.0000 34534.3749 -148646.6486 301.5973 -183181.0235 -148554.4729 301.6411 -195.6698 -164.9098 557376.6223 11.5678 11.4903 PRESSURE: 125000 -244.873 -10.974 -319.225 -28.5584 -76.2256 -60.3909 -41.2541 -142.043 -11.1518 GPRESSURE: 125000 -244.955 -0.411636 -356.544 13.8285 -51.7301 -48.7647 -63.9905 -127.891 59.4513 PRESSAVG: 125000 -102.431 138.51 -144.633 143.48 -34.1336 -2.81685 35.5648 -82.3719 88.2101 GPRESSAVG: 125000 -99.7463 131.871 -153.242 161.157 -33.4972 2.64056 36.8492 -86.5698 83.9049 TIMING: 125000 CPU: 378.572, 0.00294987/step Wall: 378.572, 0.00294987/step, 0.307278 hours remaining, 206.000000 MB of memory in use. ENERGY: 125000 758.5788 2090.9984 1996.7495 102.0448 -205845.5469 17791.4212 132.5217 0.0000 34305.0133 -148668.2192 299.5942 -182973.2325 -148566.1119 300.7305 -110.7503 -79.0779 557303.8005 -16.1181 -16.4462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE Equilibration.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: 125040 -206.004 -81.1676 -140.411 -93.0632 -226.926 24.4047 134.383 2.744 -105.103 GPRESSURE: 125040 -227.975 15.0802 -147.12 -80.7181 -165.811 113.055 120.31 -91.1953 -50.0211 PRESSAVG: 125040 -41.7669 28.2762 -319.059 16.1627 -58.7339 11.4085 -29.3209 -32.3867 107.147 GPRESSAVG: 125040 -36.5637 29.1051 -326.761 9.04786 -59.357 14.5597 -25.2164 -30.5819 103.483 TIMING: 125040 CPU: 378.731, 0.00397581/step Wall: 378.731, 0.00397581/step, 0.414102 hours remaining, 206.000000 MB of memory in use. ENERGY: 125040 753.3450 2058.4638 1974.2747 118.1107 -205526.8139 17375.6210 125.4949 0.0000 34398.4647 -148723.0392 300.4103 -183121.5039 -148625.6469 299.3134 -179.3446 -147.9358 557001.8180 2.2154 2.5208 PRESSURE: 125080 -309.114 -4.47902 -199.547 -10.2694 279.183 130.896 45.9595 172.974 -126.991 GPRESSURE: 125080 -238.581 -10.8979 -239.908 -15.5992 224.681 227.13 55.4485 35.3155 -42.9367 PRESSAVG: 125080 -34.8252 -33.5529 -225.194 -47.933 -25.3316 19.1122 44.7039 13.788 14.9717 GPRESSAVG: 125080 -38.9267 -38.8664 -213.055 -45.474 -22.9384 21.123 32.7392 15.5241 15.5636 TIMING: 125080 CPU: 378.848, 0.00293261/step Wall: 378.848, 0.00293261/step, 0.305415 hours remaining, 206.000000 MB of memory in use. ENERGY: 125080 726.9140 2069.4254 1974.5156 126.9726 -205815.7965 17638.3000 134.9640 0.0000 34455.7114 -148688.9935 300.9103 -183144.7049 -148602.3973 300.0056 -52.3073 -18.9456 556755.7232 -15.0617 -15.4338 PRESSURE: 125120 127.053 -155.026 191.127 -135.391 -245.976 51.6003 295.236 78.4937 -317.878 GPRESSURE: 125120 160.953 -165.616 69.3475 -54.9526 -174.19 148.923 259.781 112.404 -336.124 PRESSAVG: 125120 102.609 12.7926 -28.8267 18.1051 77.4052 16.2156 161.384 71.2894 -128.406 GPRESSAVG: 125120 99.5319 20.824 -35.3166 20.2201 81.0974 15.196 168.192 62.506 -129.821 TIMING: 125120 CPU: 378.965, 0.0029283/step Wall: 378.965, 0.0029283/step, 0.304934 hours remaining, 206.000000 MB of memory in use. ENERGY: 125120 764.1875 2038.5665 1999.0098 112.3778 -205455.2965 17544.1403 131.4870 0.0000 34117.8388 -148747.6889 297.9596 -182865.5276 -148649.9994 300.1284 -145.6002 -116.4536 558289.4811 17.2030 16.9361 PRESSURE: 125160 161.622 -24.961 25.3383 28.1367 123.686 249.821 -60.7004 117.06 16.0626 GPRESSURE: 125160 186.715 -93.4874 -6.99894 102.924 125.617 252.871 -42.3212 109.808 89.6381 PRESSAVG: 125160 172.115 -70.8346 -13.4 -31.0654 0.530183 151.729 -13.2403 96.0275 -91.289 GPRESSAVG: 125160 176.189 -73.2346 -17.2454 -39.5521 -5.80503 150.092 -11.1526 106.274 -89.6893 TIMING: 125160 CPU: 379.081, 0.00289804/step Wall: 379.081, 0.00289804/step, 0.30175 hours remaining, 206.000000 MB of memory in use. ENERGY: 125160 670.1065 2153.9171 1995.0130 116.8553 -205957.7296 17906.9711 117.2355 0.0000 34171.4745 -148826.1566 298.4280 -182997.6311 -148723.9121 299.1905 100.4568 133.9898 558203.9674 27.1187 26.8981 PRESSURE: 125200 106.945 7.48003 278.645 32.3663 -299.603 68.948 83.3472 -115.571 68.9961 GPRESSURE: 125200 120.817 24.5312 204.748 53.0776 -228.764 70.9755 156.118 -116.675 90.0577 PRESSAVG: 125200 85.7474 29.7146 101.223 69.4276 43.4916 69.8038 -48.7765 -107.554 7.80085 GPRESSAVG: 125200 85.9385 24.8202 98.9758 80.3502 41.9885 66.5537 -57.8839 -110.192 9.99762 TIMING: 125200 CPU: 379.197, 0.00288143/step Wall: 379.197, 0.00288143/step, 0.299989 hours remaining, 206.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 125200 701.3661 2102.1275 1995.8885 113.1707 -205706.5464 17656.5277 119.8038 0.0000 34260.6579 -148757.0043 299.2068 -183017.6622 -148665.6718 299.9456 -41.2205 -5.9631 558329.8858 45.6799 45.9749 PRESSURE: 125240 -39.1848 28.5251 -36.2006 16.2804 -63.0991 161.746 -202.518 17.6121 -228.204 GPRESSURE: 125240 -21.046 -11.0266 -32.5388 38.4951 -67.621 112.05 -189.765 84.1036 -150.336 PRESSAVG: 125240 40.4448 14.8728 161.551 16.2281 -58.624 140.05 -21.1676 -33.2515 -107.568 GPRESSAVG: 125240 39.3275 16.1442 175.876 12.5395 -47.7071 145.202 -16.6758 -29.9003 -118.974 TIMING: 125240 CPU: 379.312, 0.00289385/step Wall: 379.312, 0.00289385/step, 0.30125 hours remaining, 206.000000 MB of memory in use. ENERGY: 125240 708.1250 2067.8863 1971.9301 124.1343 -205756.5758 17559.0346 111.0251 0.0000 34481.1097 -148733.3306 301.1321 -183214.4403 -148641.4237 299.7557 -110.1626 -79.6678 557486.7717 -41.9158 -42.4513 PRESSURE: 125280 94.4748 -74.38 155.467 -100.723 111.611 82.5955 27.2078 80.1061 195.015 GPRESSURE: 125280 121.721 -39.6159 133.887 -80.8199 126.963 25.8916 20.4428 146.917 235.822 PRESSAVG: 125280 -46.915 -77.9371 136.302 -99.0689 -88.6277 60.1972 -6.21802 -13.5108 113.274 GPRESSAVG: 125280 -44.6277 -76.6014 128.249 -106.835 -103.718 65.2781 -6.75198 -19.4079 127.041 TIMING: 125280 CPU: 379.428, 0.00288182/step Wall: 379.428, 0.00288182/step, 0.299965 hours remaining, 206.000000 MB of memory in use. ENERGY: 125280 687.9749 2133.8760 1955.6940 110.3603 -205965.1801 17957.4723 125.2824 0.0000 34302.9241 -148691.5961 299.5760 -182994.5201 -148600.0890 299.9897 133.7004 161.5021 556846.0538 -7.4230 -7.1014 PRESSURE: 125320 -127.474 91.2332 31.9146 85.4672 97.5527 -214.9 -86.2439 -111.038 294.399 GPRESSURE: 125320 -78.6589 196.252 25.7046 -45.2127 144.003 -274.207 -116.591 -56.954 303.953 PRESSAVG: 125320 -38.537 74.3733 -13.6458 64.0432 -21.3674 -163.882 -142.58 -95.5372 111.447 GPRESSAVG: 125320 -42.0473 70.6069 -3.12457 75.4049 -12.2465 -170.146 -150.732 -97.7253 105.324 TIMING: 125320 CPU: 379.543, 0.00288893/step Wall: 379.543, 0.00288893/step, 0.300674 hours remaining, 206.000000 MB of memory in use. ENERGY: 125320 712.1083 2049.6694 1969.6041 98.7633 -205994.8358 17876.6705 124.5828 0.0000 34426.7488 -148736.6887 300.6574 -183163.4375 -148638.3189 299.3664 88.1593 123.0989 556967.3773 17.1810 17.0101 PRESSURE: 125360 -29.0903 -84.6436 -136.967 -73.5371 231.887 -268.774 -197.104 -144.086 49.1134 GPRESSURE: 125360 -16.1026 7.02634 -83.7125 -121.443 259.635 -268.928 -229.224 -140.17 103.393 PRESSAVG: 125360 -48.3036 13.6693 -32.2695 17.5377 102.783 -220.45 -120.135 -107.548 14.0217 GPRESSAVG: 125360 -43.8399 13.7095 -44.0502 19.8043 99.1065 -223.453 -113.423 -108.635 13.5407 TIMING: 125360 CPU: 379.659, 0.0029016/step Wall: 379.659, 0.0029016/step, 0.30196 hours remaining, 206.000000 MB of memory in use. ENERGY: 125360 713.1247 2113.7272 1979.9434 127.2280 -206131.4969 17942.1473 123.7722 0.0000 34327.0599 -148804.4940 299.7868 -183131.5540 -148717.9245 300.5423 83.9702 115.6417 556304.1362 22.8339 22.9358 PRESSURE: 125400 33.4586 -9.5239 -42.8465 27.9786 70.3838 -21.5052 -8.48653 153.655 -325.306 GPRESSURE: 125400 87.621 -3.59341 -3.50954 10.0649 87.5249 -38.28 -92.5671 97.685 -304.55 PRESSAVG: 125400 20.1039 -10.0612 -56.6871 4.69143 79.7501 -159.215 -55.6118 -19.9215 -107.929 GPRESSAVG: 125400 21.6059 -10.7085 -56.5506 -9.08563 78.5558 -145.43 -55.551 -32.07 -108.234 TIMING: 125400 CPU: 379.775, 0.00289378/step Wall: 379.775, 0.00289378/step, 0.301114 hours remaining, 206.000000 MB of memory in use. ENERGY: 125400 727.1989 2053.8716 1979.0690 103.8154 -205940.2316 17653.7868 110.0860 0.0000 34460.6068 -148851.7972 300.9531 -183312.4040 -148748.8265 299.6055 -73.8210 -43.1347 556187.3343 -2.6916 -2.6909 PRESSURE: 125440 61.0719 -119.864 32.1177 -57.4592 126.326 -46.3838 117.854 82.6486 36.0135 GPRESSURE: 125440 76.8148 -148.619 -3.34798 -9.61677 163.217 69.3228 95.2676 11.3101 82.1023 PRESSAVG: 125440 -48.9328 -129.63 -22.632 -67.5552 196.46 5.60813 32.012 177.175 -46.4301 GPRESSAVG: 125440 -52.6287 -130.715 -22.2252 -58.1785 199.4 -2.53548 35.9936 185.081 -44.1247 TIMING: 125440 CPU: 379.89, 0.00287815/step Wall: 379.89, 0.00287815/step, 0.299456 hours remaining, 206.000000 MB of memory in use. ENERGY: 125440 747.8627 2060.1460 1978.0378 105.9533 -206186.8419 18052.4563 109.4243 0.0000 34279.9032 -148853.0583 299.3749 -183132.9615 -148761.5592 299.2656 74.4706 107.3781 556907.7156 33.6991 34.2156 PRESSURE: 125480 11.8849 -75.4155 -226.862 -49.2594 20.2681 -146.872 -82.4919 -121.329 138.904 GPRESSURE: 125480 80.7504 -115.145 -206.706 70.2525 89.0251 -77.2704 -99.3738 -155.653 105.842 PRESSAVG: 125480 -32.7279 -78.6106 -34.2797 -35.8751 53.5567 -116.006 76.2285 -53.6898 -74.3578 GPRESSAVG: 125480 -31.7986 -71.7976 -31.5891 -41.7673 52.6908 -112.271 82.1829 -54.314 -73.1064 TIMING: 125480 CPU: 380.006, 0.00289802/step Wall: 380.006, 0.00289803/step, 0.301491 hours remaining, 206.000000 MB of memory in use. ENERGY: 125480 696.5159 2137.8191 1985.3815 119.0753 -206069.8132 17815.9269 107.9854 0.0000 34398.0395 -148809.0696 300.4066 -183207.1091 -148713.5138 298.7055 57.0190 91.8723 556752.8749 -17.8430 -17.4047 PRESSURE: 125520 45.5138 55.9237 -174.129 42.7209 120.2 220.754 -24.369 167.115 24.3878 GPRESSURE: 125520 162.766 77.4803 -203.802 97.7458 109.432 263.259 -61.7994 100.114 24.2455 PRESSAVG: 125520 -45.5352 73.8864 -188.933 78.1472 1.61643 29.7949 -27.5969 15.4733 36.5659 GPRESSAVG: 125520 -46.2946 79.5369 -187.906 74.0808 3.64275 17.5934 -32.1412 22.9094 35.0072 TIMING: 125520 CPU: 380.122, 0.00290678/step Wall: 380.122, 0.00290678/step, 0.302369 hours remaining, 206.000000 MB of memory in use. ENERGY: 125520 721.4465 2042.5001 1982.2002 125.0821 -205882.6295 17846.8026 121.4678 0.0000 34221.5258 -148821.6045 298.8651 -183043.1302 -148729.5709 299.6315 63.3671 98.8145 557381.0701 -2.4509 -2.5482 PRESSURE: 125560 25.6745 182.656 -39.5416 151.916 -302.699 108.161 32.3163 -84.8457 -275.245 GPRESSURE: 125560 92.2666 193.033 -25.703 97.5001 -299.176 114.451 45.0987 -116.989 -248.863 PRESSAVG: 125560 58.1928 180.515 12.7438 156.443 -60.3244 133.37 111.466 11.357 -48.5922 GPRESSAVG: 125560 56.8282 167.095 12.088 164.192 -64.5495 138.078 107.931 6.79958 -43.6902 TIMING: 125560 CPU: 380.239, 0.0029199/step Wall: 380.239, 0.0029199/step, 0.303702 hours remaining, 206.000000 MB of memory in use. ENERGY: 125560 771.2416 2102.5969 1993.9903 114.4618 -205681.3908 17659.0049 136.2458 0.0000 34091.7330 -148812.1165 297.7316 -182903.8494 -148726.4022 299.2201 -184.0899 -151.9239 558011.7484 -16.9079 -17.1372 PRESSURE: 125600 -97.931 -40.0431 -80.58 -65.1832 -98.6124 257.655 -79.2889 23.8698 17.9127 GPRESSURE: 125600 -97.4196 75.947 -112.645 -57.9937 -69.3722 244.179 -91.8805 69.1941 84.0603 PRESSAVG: 125600 -68.394 68.8734 28.092 40.8271 1.8791 200.593 75.0906 -14.644 -1.07393 GPRESSAVG: 125600 -62.2181 75.6404 34.1145 38.4593 1.65573 200.491 65.6209 -16.3821 -4.66334 TIMING: 125600 CPU: 380.356, 0.00291557/step Wall: 380.356, 0.00291557/step, 0.303219 hours remaining, 206.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 125600 740.0131 2033.4102 1984.2398 115.2465 -205676.4001 17609.4650 133.1112 0.0000 34214.9709 -148845.9435 298.8079 -183060.9144 -148745.3173 299.4159 -59.5436 -27.5772 557483.1449 -22.5296 -21.7419 PRESSURE: 125640 61.0369 122.388 161.983 103.133 29.6637 107.838 110.221 -86.8142 105.74 GPRESSURE: 125640 101.938 70.4961 141.142 83.6701 6.43954 2.51372 30.9181 -4.76289 190.477 PRESSAVG: 125640 -104.981 67.5435 64.7418 51.4704 -76.0399 182.716 34.621 -37.3765 192.52 GPRESSAVG: 125640 -109.907 73.9298 53.3978 44.956 -72.592 186.25 44.763 -38.2108 193.524 TIMING: 125640 CPU: 380.473, 0.00292185/step Wall: 380.473, 0.00292185/step, 0.30384 hours remaining, 206.000000 MB of memory in use. ENERGY: 125640 700.5047 2058.5794 2004.9380 111.1380 -205842.9685 17747.3815 124.2962 0.0000 34212.3620 -148883.7688 298.7851 -183096.1307 -148783.0844 298.6307 65.4801 99.6182 556746.6777 3.8333 3.6748 PRESSURE: 125680 -168.59 152.467 70.9937 127.88 -151.592 -182.12 39.0618 -267.917 -80.2678 GPRESSURE: 125680 -171.436 139.085 50.4702 149.237 -81.0098 -123.954 27.9196 -242.341 -34.4302 PRESSAVG: 125680 -55.5824 44.0077 81.8998 14.9331 28.2977 98.6415 30.7579 -56.2811 56.6632 GPRESSAVG: 125680 -56.3244 46.0234 82.5672 22.1998 27.6428 93.2968 35.8904 -49.6501 58.1866 TIMING: 125680 CPU: 380.589, 0.00291886/step Wall: 380.589, 0.00291887/step, 0.303497 hours remaining, 206.000000 MB of memory in use. ENERGY: 125680 760.8422 2081.0193 1985.7363 107.9152 -205864.1998 17583.8288 112.6981 0.0000 34395.7327 -148836.4272 300.3865 -183232.1599 -148737.7480 299.6558 -133.4833 -95.6254 556813.6961 9.7928 9.8350 PRESSURE: 125720 -242.367 -66.015 -230.96 -56.9937 60.1278 -273.15 -213.97 -196.36 -140.267 GPRESSURE: 125720 -176.996 -130.883 -155.773 -60.1354 92.1413 -235.761 -133.36 -81.1812 -138.144 PRESSAVG: 125720 -73.587 10.6914 -52.1427 -8.36833 30.8173 -100.94 -58.7223 -104.777 43.6927 GPRESSAVG: 125720 -72.1893 4.17997 -44.7467 -6.22086 25.3527 -99.3232 -70.9585 -102.093 47.7623 TIMING: 125720 CPU: 380.705, 0.00289287/step Wall: 380.705, 0.00289287/step, 0.300762 hours remaining, 206.000000 MB of memory in use. ENERGY: 125720 752.3088 2053.3852 2004.6116 107.5541 -205780.8346 17670.8311 115.9221 0.0000 34151.1487 -148925.0731 298.2505 -183076.2217 -148827.3533 299.7443 -107.5020 -74.3327 557173.4611 0.3077 0.3085 PRESSURE: 125760 -269.933 42.4796 26.8307 90.1146 -179.506 33.5202 56.1821 136.931 -225.297 GPRESSURE: 125760 -200.324 39.933 -103.721 80.6318 -161.812 56.4344 105.42 122.044 -210.712 PRESSAVG: 125760 -3.52349 -75.0513 -11.3996 -40.3488 -15.1393 -132.373 9.32942 -15.0808 22.6287 GPRESSAVG: 125760 -7.5818 -74.8215 -16.4825 -41.3728 -10.0399 -137.883 8.64863 -16.4081 20.4579 TIMING: 125760 CPU: 380.821, 0.00289813/step Wall: 380.821, 0.00289813/step, 0.301277 hours remaining, 206.000000 MB of memory in use. ENERGY: 125760 750.9499 2017.6127 1989.8182 113.6108 -205679.7911 17407.5650 114.3687 0.0000 34387.0403 -148898.8254 300.3106 -183285.8658 -148801.3089 299.3135 -224.9122 -190.9491 556868.4454 1.3220 0.9454 PRESSURE: 125800 -261.27 -61.2048 -63.5532 -27.8984 126.637 -338.506 29.9232 -278.793 -96.6234 GPRESSURE: 125800 -206.785 -59.2734 -15.2916 -53.179 135.512 -274.751 -23.3914 -306.009 -56.0612 PRESSAVG: 125800 -6.3929 -22.0435 -133.734 23.6387 179.837 -121.584 -69.4081 -51.5686 -21.076 GPRESSAVG: 125800 -5.14012 -22.0069 -125.175 24.3491 178.726 -111.067 -64.4582 -63.1286 -21.3222 TIMING: 125800 CPU: 380.938, 0.00291557/step Wall: 380.938, 0.00291557/step, 0.303057 hours remaining, 206.000000 MB of memory in use. ENERGY: 125800 709.9202 2006.2146 1985.9106 118.4607 -205483.9307 17479.1708 113.8066 0.0000 34198.6065 -148871.8408 298.6649 -183070.4473 -148775.9378 299.6127 -77.0854 -42.4448 556509.3624 50.7892 50.7545 PRESSURE: 125840 40.0644 -153.593 -108.187 -169.357 105.425 23.1319 42.9565 159.353 -260.33 GPRESSURE: 125840 24.3736 -121.289 -48.7715 -184.04 168.964 27.3895 13.2116 136.303 -198.066 PRESSAVG: 125840 5.40911 -39.3094 -94.7186 -43.5646 24.5529 -135.639 45.0882 -34.437 -62.8915 GPRESSAVG: 125840 6.80682 -40.3346 -100.185 -47.3649 24.4972 -138.598 50.5401 -20.2615 -62.607 TIMING: 125840 CPU: 381.053, 0.00289633/step Wall: 381.053, 0.00289633/step, 0.301025 hours remaining, 206.000000 MB of memory in use. ENERGY: 125840 746.9924 2093.8814 1969.4163 104.5661 -205840.2294 17763.6048 113.7760 0.0000 34174.4957 -148873.4968 298.4544 -183047.9926 -148784.5269 299.6468 -38.2800 -1.5759 556066.6330 -10.9765 -10.4344 PRESSURE: 125880 -103.381 133.152 -2.98303 149.715 139.829 -73.7082 2.18221 32.4251 98.9101 GPRESSURE: 125880 -32.4867 161.119 45.8754 108.801 104.123 -80.7105 44.5939 -16.0921 146.736 PRESSAVG: 125880 -19.6345 83.8081 12.4631 77.5876 5.62124 -65.6873 91.1716 60.9775 -63.3302 GPRESSAVG: 125880 -18.5949 72.3042 12.3908 84.565 2.89936 -70.28 90.3252 52.3763 -64.4239 TIMING: 125880 CPU: 381.17, 0.00290738/step Wall: 381.17, 0.00290738/step, 0.302141 hours remaining, 206.000000 MB of memory in use. ENERGY: 125880 734.9523 2043.3275 1977.0360 114.7937 -206236.0928 18004.0992 121.8379 0.0000 34267.3489 -148972.6971 299.2653 -183240.0461 -148877.2251 298.8177 45.1192 72.7905 556245.0751 -25.7812 -26.7065 PRESSURE: 125920 -31.845 -1.94083 -91.0389 14.7418 -108.148 44.7273 -211.162 115.84 -212.392 GPRESSURE: 125920 -73.7922 -1.39989 -92.6973 -32.4372 4.76794 106.64 -184.447 19.9662 -195.279 PRESSAVG: 125920 -74.8114 -5.41994 -13.202 25.8509 16.7028 -22.4405 -74.2841 47.3582 -38.145 GPRESSAVG: 125920 -82.464 9.23138 -9.11964 19.5552 26.071 -17.787 -80.6096 40.0504 -41.2511 TIMING: 125920 CPU: 381.285, 0.00287257/step Wall: 381.285, 0.00287257/step, 0.298491 hours remaining, 206.000000 MB of memory in use. ENERGY: 125920 724.3833 2035.0493 1955.6936 125.8338 -205682.9791 17422.7553 122.3292 0.0000 34324.7902 -148972.1445 299.7669 -183296.9347 -148880.3265 299.3883 -117.4615 -88.1010 556119.3420 -32.0845 -32.5480 PRESSURE: 125960 22.617 25.3978 29.6033 -28.7462 327.31 27.8358 -32.3594 37.0577 -114.425 GPRESSURE: 125960 19.0835 -36.3894 37.2546 -38.852 367.314 22.5399 -107.845 37.8818 -53.8166 PRESSAVG: 125960 -43.9769 86.0954 184.962 56.8815 10.046 11.3495 77.2532 61.7955 36.6899 GPRESSAVG: 125960 -44.7473 72.6654 178.035 58.7243 8.63969 7.53386 83.2208 63.5359 40.0768 TIMING: 125960 CPU: 381.4, 0.00288824/step Wall: 381.4, 0.00288823/step, 0.300088 hours remaining, 206.000000 MB of memory in use. ENERGY: 125960 701.1961 2054.8802 1980.6072 114.1226 -205837.9984 17733.4534 117.0237 0.0000 34174.3987 -148962.3165 298.4535 -183136.7152 -148871.3066 299.4406 78.5007 110.8604 555592.9471 0.9197 1.3231 PRESSURE: 126000 -158.78 -121.753 -57.4862 -155.872 -234.676 315.508 -91.5399 246.137 -49.6778 GPRESSURE: 126000 -125.604 -70.2383 21.4255 -151.265 -154.523 307.736 -107.109 235.053 -39.5686 PRESSAVG: 126000 11.6957 9.13173 -48.9618 -36.2758 101.685 97.5736 -83.1524 73.1402 -18.6882 GPRESSAVG: 126000 13.3345 20.7647 -41.7474 -35.2449 100.42 109.375 -99.9229 70.4782 -17.8618 TIMING: 126000 CPU: 381.518, 0.00294103/step Wall: 381.518, 0.00294104/step, 0.305541 hours remaining, 206.000000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126000 763.3256 2067.6656 1963.3164 121.5550 -205757.0971 17510.5603 108.6325 0.0000 34298.6334 -148923.4084 299.5385 -183222.0418 -148818.5971 298.1669 -147.7114 -106.5653 556570.4545 31.5643 31.9641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 126040 -95.4616 2.56707 -76.1178 -25.9933 -2.67616 143.171 -90.7324 15.322 -101.873 GPRESSURE: 126040 -57.6142 -14.5345 -138.828 -22.1482 -10.7686 215.272 -139.005 13.5492 -44.3554 PRESSAVG: 126040 -72.8489 -30.0803 -160.644 -65.4747 67.304 207.555 -196.034 107.2 38.0171 GPRESSAVG: 126040 -72.2929 -35.5166 -171.278 -64.6845 67.4271 197.821 -185.526 118.129 38.0873 TIMING: 126040 CPU: 381.855, 0.00844111/step Wall: 381.855, 0.00844111/step, 0.876843 hours remaining, 206.125000 MB of memory in use. ENERGY: 126040 705.6850 2078.9918 1972.6712 118.4997 -205650.8211 17456.7483 112.9582 0.0000 34236.8492 -148968.4177 298.9989 -183205.2669 -148875.1904 298.9426 -66.6702 -37.5794 556798.2047 10.8241 11.0739 PRESSURE: 126080 -129.801 -34.1146 139.105 -1.04758 196.805 379.586 215.117 133.305 201.535 GPRESSURE: 126080 -81.6734 -13.1444 130.396 -24.723 204.126 431.56 138.737 193.538 267.537 PRESSAVG: 126080 -2.102 -33.142 24.4574 -21.7826 63.6389 251.938 57.9018 52.2785 9.38652 GPRESSAVG: 126080 -1.01911 -36.3588 27.4317 -27.4041 57.9494 255.615 62.3562 52.5971 14.5301 TIMING: 126080 CPU: 381.972, 0.00290749/step Wall: 381.972, 0.00290749/step, 0.301992 hours remaining, 206.125000 MB of memory in use. ENERGY: 126080 696.3338 2124.5937 1959.1949 124.0570 -205909.7113 17802.8767 107.4631 0.0000 34140.7246 -148954.4676 298.1594 -183095.1922 -148862.6092 298.4424 89.5127 129.9963 555572.4774 23.6411 23.8201 PRESSURE: 126120 -148.114 -76.8039 1.43105 -34.0783 -36.8805 71.2454 60.9096 -194.39 -27.2116 GPRESSURE: 126120 -150.935 -83.0837 38.9132 8.03052 31.941 6.60357 -9.23717 -77.8622 -8.74088 PRESSAVG: 126120 14.1702 -18.6282 100.708 17.8183 -48.1195 76.8796 187.686 -175.45 56.0933 GPRESSAVG: 126120 17.8703 -16.3783 97.8174 19.4214 -48.0893 73.3767 185.683 -165.431 51.597 TIMING: 126120 CPU: 382.089, 0.00292094/step Wall: 382.089, 0.00292094/step, 0.303356 hours remaining, 206.125000 MB of memory in use. ENERGY: 126120 750.5074 2002.0371 1961.9174 126.5224 -206084.2103 17736.3612 111.5449 0.0000 34410.9875 -148984.3324 300.5197 -183395.3199 -148890.5864 299.3276 -70.7353 -42.5784 555476.2920 7.3813 7.1260 PRESSURE: 126160 78.8893 -13.7266 -8.71144 34.9077 51.5762 88.2387 25.0517 -126.414 121.82 GPRESSURE: 126160 145.333 20.8357 -68.718 40.5318 67.918 124.443 31.1322 -104.362 153.881 PRESSAVG: 126160 57.7601 44.773 -38.1269 80.5846 38.8173 171.748 7.32263 -76.3006 -160.364 GPRESSAVG: 126160 56.9485 48.7132 -34.4094 90.2654 43.0294 171.143 6.52053 -85.6072 -163.926 TIMING: 126160 CPU: 382.204, 0.0028819/step Wall: 382.204, 0.0028819/step, 0.299269 hours remaining, 206.125000 MB of memory in use. ENERGY: 126160 698.1755 2106.3747 1956.8179 96.5447 -206204.7535 17948.1522 124.9909 0.0000 34328.4164 -148945.2813 299.7986 -183273.6977 -148851.8257 298.4531 84.0952 122.3776 556360.1207 -21.2621 -21.3159 PRESSURE: 126200 16.7166 -46.4306 124.958 26.3451 110.303 144.028 79.729 -36.9933 -18.7247 GPRESSURE: 126200 66.2736 39.9051 119.677 -57.3921 159.707 63.0517 96.2087 80.3859 -20.035 PRESSAVG: 126200 35.451 -118.427 46.1691 -41.0835 17.6534 61.1238 36.2234 -130.877 32.1082 GPRESSAVG: 126200 34.9676 -118.934 48.9929 -49.1671 14.9767 63.5932 41.7157 -133.475 34.9937 TIMING: 126200 CPU: 382.319, 0.00287736/step Wall: 382.319, 0.00287736/step, 0.298766 hours remaining, 206.125000 MB of memory in use. ENERGY: 126200 725.6918 2058.1081 1946.9655 111.1370 -206088.5421 17978.1016 117.4803 0.0000 34280.9013 -148870.1565 299.3836 -183151.0578 -148769.6082 299.1438 36.0983 68.6487 556024.9030 28.4042 28.3126 PRESSURE: 126240 119.901 -159.267 92.6378 -95.0245 -79.5802 163.299 102.154 29.1969 -65.4971 GPRESSURE: 126240 143.634 -163.372 105.132 -103.814 0.223182 72.6167 104.096 43.8152 -58.6422 PRESSAVG: 126240 -29.3184 -102.667 78.3232 -32.4932 24.2428 128.4 50.8299 -19.4431 -50.0791 GPRESSAVG: 126240 -31.8213 -98.0348 77.1393 -33.078 27.7466 140.457 44.5747 -24.0797 -50.332 TIMING: 126240 CPU: 382.434, 0.00287375/step Wall: 382.434, 0.00287375/step, 0.298359 hours remaining, 206.125000 MB of memory in use. ENERGY: 126240 697.3889 2053.9552 1955.3687 119.1411 -206025.8827 17820.3803 115.6373 0.0000 34251.1693 -149012.8420 299.1240 -183264.0113 -148919.4373 299.2012 -8.3922 28.4049 556701.2632 -18.3849 -18.1356 PRESSURE: 126280 102.246 96.4682 -72.3626 69.5233 19.5383 203.523 -78.8154 153.557 93.7083 GPRESSURE: 126280 133.678 129.499 -56.9989 2.75849 83.0196 147.162 -81.1649 205.707 107.081 PRESSAVG: 126280 -20.6843 -81.2199 -50.3125 -69.3209 52.7656 222.821 -40.0359 120.589 2.64494 GPRESSAVG: 126280 -24.7172 -86.203 -47.3721 -62.1892 52.7087 200.68 -43.6157 130.378 5.8921 TIMING: 126280 CPU: 382.55, 0.00289561/step Wall: 382.55, 0.00289561/step, 0.300596 hours remaining, 206.125000 MB of memory in use. ENERGY: 126280 734.0749 2040.7400 1950.2901 121.6936 -206248.3970 17970.0004 115.8494 0.0000 34347.7922 -148967.9564 299.9678 -183315.7486 -148875.7316 298.9891 71.8308 107.9263 556060.2772 11.5754 11.2946 PRESSURE: 126320 48.1521 -12.7853 -24.0375 -78.7244 -182.121 19.8627 -22.2035 35.1969 225.101 GPRESSURE: 126320 98.3829 -32.1663 -60.6315 -51.4417 -114.967 12.7595 -68.5261 48.673 210.372 PRESSAVG: 126320 1.59805 -52.64 -54.2895 -91.6668 -43.5762 73.545 -52.4941 62.7238 126.251 GPRESSAVG: 126320 5.13901 -55.8544 -61.6126 -97.0523 -41.3664 85.4739 -46.2814 52.7719 122.527 TIMING: 126320 CPU: 382.665, 0.00288751/step Wall: 382.665, 0.00288751/step, 0.299723 hours remaining, 206.125000 MB of memory in use. ENERGY: 126320 719.7065 2001.1929 1981.4873 106.2482 -205554.5013 17626.6146 116.9754 0.0000 34070.1757 -148932.1007 297.5433 -183002.2765 -148833.7695 299.1397 30.3773 64.5957 555814.1666 28.0910 28.7664 PRESSURE: 126360 -372.726 265.234 -235.627 172.804 -10.6101 274.988 -257.149 338.995 -389.603 GPRESSURE: 126360 -307.927 266.05 -204.869 230.66 -53.8634 314.38 -146.411 366.137 -304.253 PRESSAVG: 126360 80.384 115.819 -16.6136 29.2666 -42.4686 126.17 -32.6752 176.933 8.19027 GPRESSAVG: 126360 83.768 121.908 -14.9031 29.1542 -47.7777 123.552 -35.667 178.063 9.26168 TIMING: 126360 CPU: 382.781, 0.0029016/step Wall: 382.781, 0.0029016/step, 0.301154 hours remaining, 206.125000 MB of memory in use. ENERGY: 126360 711.0266 2080.5708 1968.0223 103.0846 -205405.9804 17265.8250 120.3912 0.0000 34230.6312 -148926.4287 298.9446 -183157.0600 -148829.6204 299.1116 -257.6462 -222.0143 556609.2127 15.3686 15.0840 PRESSURE: 126400 -424.228 153.21 -111.203 102.43 -149.708 -194.711 -71.7183 -31.0558 50.6303 GPRESSURE: 126400 -398.175 154.83 -74.7274 32.4242 -88.638 -198.183 -42.4822 -10.127 74.6227 PRESSAVG: 126400 -179.796 199.122 -44.4991 124.619 47.3982 -44.8581 -46.624 62.5154 60.7882 GPRESSAVG: 126400 -183.133 193.3 -45.5229 124.127 49.3203 -46.2507 -33.635 70.7991 62.8567 TIMING: 126400 CPU: 382.898, 0.00291291/step Wall: 382.898, 0.00291291/step, 0.302296 hours remaining, 206.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126400 727.6782 2051.6751 1982.4612 116.1217 -205718.9274 17525.3777 127.8140 0.0000 34189.0925 -148998.7070 298.5818 -183187.7995 -148904.4064 299.2230 -174.4354 -137.3967 556761.8770 -23.8700 -23.6521 PRESSURE: 126440 -73.3454 175.603 -60.5377 144.636 -201.301 -52.1865 -22.6732 100.066 -269.158 GPRESSURE: 126440 -61.1242 189.436 -133.74 100.083 -186.678 0.376031 30.0552 15.4298 -205.938 PRESSAVG: 126440 -224.041 72.1029 -116.96 34.2151 27.5237 -92.7675 -59.9285 81.9372 110.531 GPRESSAVG: 126440 -219.286 80.1432 -115.42 31.2394 25.9365 -88.7159 -68.8793 77.1094 106.433 TIMING: 126440 CPU: 383.014, 0.0029092/step Wall: 383.014, 0.0029092/step, 0.301878 hours remaining, 206.125000 MB of memory in use. ENERGY: 126440 709.7189 2032.1021 1987.8715 116.8745 -205430.7114 17449.3124 127.1239 0.0000 34002.5596 -149005.1485 296.9528 -183007.7081 -148906.4844 297.9412 -181.2682 -151.2465 556664.7653 -28.6621 -28.9721 PRESSURE: 126480 -234.3 -53.9375 18.2095 -46.8635 -115.047 -23.5204 54.3655 -39.8593 -184.206 GPRESSURE: 126480 -175.132 -0.707142 -2.4782 -179.262 -20.4662 -5.5941 71.9794 -31.0292 -234.931 PRESSAVG: 126480 -7.94208 -86.9271 52.5861 -100.568 111.387 -21.5419 89.884 33.4188 -94.6448 GPRESSAVG: 126480 -16.1252 -90.4092 59.327 -98.8123 115.952 -30.0065 81.5669 42.2288 -90.8833 TIMING: 126480 CPU: 383.131, 0.00290734/step Wall: 383.131, 0.00290734/step, 0.301653 hours remaining, 206.125000 MB of memory in use. ENERGY: 126480 722.7248 2022.4340 1995.5954 114.5754 -205744.4447 17520.7248 116.7291 0.0000 34356.3092 -148895.3520 300.0422 -183251.6613 -148803.3625 298.6537 -177.8509 -143.5097 556032.1856 2.9333 2.9812 PRESSURE: 126520 196.799 -22.5881 93.0589 -10.9484 -121.327 42.8675 23.6691 -126.019 -167.047 GPRESSURE: 126520 150.486 21.7969 30.5603 -107.338 -31.259 -34.7339 34.0017 -95.5871 -115.263 PRESSAVG: 126520 -32.9036 -49.6908 80.416 -31.1431 6.25475 94.0848 53.8911 -8.60911 -10.4072 GPRESSAVG: 126520 -26.8401 -52.6841 73.8055 -29.3074 3.89849 96.718 60.784 -19.7207 -12.668 TIMING: 126520 CPU: 383.248, 0.00292657/step Wall: 383.248, 0.00292658/step, 0.303616 hours remaining, 206.125000 MB of memory in use. ENERGY: 126520 736.5678 2064.4740 1999.9035 122.8092 -206424.1070 17911.3295 120.0110 0.0000 34591.6612 -148877.3508 302.0976 -183469.0119 -148787.3951 300.4085 -30.5247 1.3212 555516.7468 -12.3520 -11.8698 PRESSURE: 126560 -99.5959 -304.273 59.2668 -309.964 -21.6729 15.1267 3.01687 -146.111 61.3507 GPRESSURE: 126560 -27.5631 -231.677 60.105 -350.674 46.2864 18.275 -4.69089 -158.259 36.1404 PRESSAVG: 126560 -47.4117 -99.9257 92.6125 -96.6525 96.8496 40.5108 8.45405 -124.018 -74.2526 GPRESSAVG: 126560 -45.4321 -94.4038 95.2454 -94.9065 96.0207 37.3414 5.34773 -117.726 -76.1559 TIMING: 126560 CPU: 383.363, 0.00288674/step Wall: 383.363, 0.00288674/step, 0.299452 hours remaining, 206.125000 MB of memory in use. ENERGY: 126560 763.9106 2025.0407 1977.7355 116.4816 -206128.4827 17819.1755 121.2582 0.0000 34401.0277 -148903.8529 300.4327 -183304.8806 -148807.3564 300.6384 -19.9727 18.2879 555935.8919 -8.2716 -8.5224 PRESSURE: 126600 -409.161 -32.0184 -4.14721 -42.271 44.1336 167.1 -2.08776 91.4285 -163.632 GPRESSURE: 126600 -386.187 49.6841 57.7453 -114.565 56.2341 136.679 -143.322 65.0334 -105.305 PRESSAVG: 126600 -62.0551 -35.3275 26.4638 -45.518 -2.67923 69.0816 4.35407 -64.3672 -35.487 GPRESSAVG: 126600 -68.9303 -36.7404 26.2322 -49.4645 -2.71788 68.6331 6.37753 -68.481 -29.287 TIMING: 126600 CPU: 383.478, 0.00287987/step Wall: 383.478, 0.00287987/step, 0.298707 hours remaining, 206.125000 MB of memory in use. ENERGY: 126600 785.9304 1979.6916 1994.4439 122.0739 -206146.4599 17750.4258 116.4679 0.0000 34418.5183 -148978.9081 300.5855 -183397.4264 -148872.5246 299.7216 -176.2199 -145.0859 555943.7228 -33.4071 -33.6451 PRESSURE: 126640 -127.284 -234.11 36.6727 -258.811 39.6403 -52.3551 128.614 -19.3921 150.403 GPRESSURE: 126640 -53.2822 -189.865 12.8416 -198.387 15.9642 -39.0352 39.5742 -23.6736 186.789 PRESSAVG: 126640 -26.1846 -132.088 -34.5091 -158.735 88.0298 -10.507 11.386 -16.2535 -2.89976 GPRESSAVG: 126640 -26.1871 -139.012 -40.6737 -151.817 89.3599 -12.5284 14.5771 -7.63079 -6.05921 TIMING: 126640 CPU: 383.593, 0.00288076/step Wall: 383.593, 0.00288076/step, 0.298767 hours remaining, 206.125000 MB of memory in use. ENERGY: 126640 755.2884 2026.0990 1986.3830 104.8204 -206017.3576 17610.0866 117.1319 0.0000 34391.5339 -149026.0145 300.3498 -183417.5484 -148927.0191 299.9461 20.9197 49.8236 555666.6887 19.6485 19.0378 PRESSURE: 126680 -81.5979 10.7285 -248.855 -8.62315 -314.695 41.8263 -99.105 151.673 -188.238 GPRESSURE: 126680 -100.832 59.2669 -290.494 -134.641 -256.069 58.7347 -32.7415 94.9108 -139.133 PRESSAVG: 126680 -72.7011 -30.2988 -165.867 -44.1573 10.0888 39.2307 -51.1586 106.999 55.2802 GPRESSAVG: 126680 -71.4551 -30.1772 -164.827 -50.2353 12.7182 37.8521 -49.3255 103.079 50.9642 TIMING: 126680 CPU: 383.708, 0.00286008/step Wall: 383.708, 0.00286008/step, 0.29659 hours remaining, 206.125000 MB of memory in use. ENERGY: 126680 715.2108 2030.7024 1984.0433 129.8725 -205982.3769 17578.7167 119.9176 0.0000 34382.0380 -149041.8756 300.2669 -183423.9136 -148946.0938 299.5711 -194.8437 -165.3445 557691.8793 -2.4440 -2.5909 PRESSURE: 126720 162.396 -139.528 -211.833 -154.366 -35.8048 6.22021 -28.4158 130.022 -32.6941 GPRESSURE: 126720 153.323 -89.8988 -216.362 -151.871 -46.1231 27.6738 -32.0767 103.024 84.7477 PRESSAVG: 126720 8.30565 -32.1066 -182.627 -52.38 -31.2449 -77.6983 -6.47873 53.849 -28.5909 GPRESSAVG: 126720 8.74567 -36.4083 -178.307 -51.7059 -36.3733 -63.2291 -11.0753 48.084 -22.8718 TIMING: 126720 CPU: 383.823, 0.00289029/step Wall: 383.823, 0.00289029/step, 0.299691 hours remaining, 206.125000 MB of memory in use. ENERGY: 126720 673.1757 2046.2883 1985.4132 95.2457 -205894.2027 17664.3619 113.9838 0.0000 34300.1112 -149015.6230 299.5514 -183315.7341 -148919.1410 299.2264 31.2991 63.9825 557111.0284 -17.1767 -16.8331 PRESSURE: 126760 220.013 204.078 9.10598 162.883 218.287 -63.1064 188.192 1.79319 5.08704 GPRESSURE: 126760 261.474 216.328 -27.5052 65.5062 257.125 -72.6759 176.695 10.887 25.1764 PRESSAVG: 126760 78.2593 -12.1126 -202.835 -42.9882 -126.869 15.2729 -5.499 102.209 -83.17 GPRESSAVG: 126760 72.8258 -0.891315 -204.971 -52.8404 -123.322 2.89267 -8.54567 103.538 -81.1624 TIMING: 126760 CPU: 383.939, 0.00288823/step Wall: 383.939, 0.00288823/step, 0.299445 hours remaining, 206.125000 MB of memory in use. ENERGY: 126760 709.5127 2037.7936 1979.6454 110.8569 -206100.7719 17927.6784 115.7917 0.0000 34135.4284 -149084.0647 298.1132 -183219.4931 -148982.8128 298.9312 147.7956 181.2586 556645.6493 -43.9267 -43.8862 PRESSURE: 126800 -349.284 24.666 -145.975 -35.0462 -92.5125 -143.936 -7.13668 -56.8606 27.5164 GPRESSURE: 126800 -323.214 82.9133 -116.232 -124.317 -0.790378 -133.685 -3.43521 -23.0872 13.0878 PRESSAVG: 126800 -2.82447 105.038 -120.672 60.0674 61.6074 -46.023 37.9541 19.3261 2.31519 GPRESSAVG: 126800 1.47287 102.518 -123.904 65.9083 61.978 -35.3561 38.6622 16.0636 -1.5667 TIMING: 126800 CPU: 384.054, 0.00287341/step Wall: 384.054, 0.00287342/step, 0.297878 hours remaining, 206.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 126800 761.5169 2052.3028 1991.8348 105.0648 -206064.4565 17759.3627 124.6963 0.0000 34167.1341 -149102.5442 298.3901 -183269.6783 -149010.9001 299.9197 -138.0933 -103.6390 556957.6796 20.3660 20.6281 PRESSURE: 126840 -257.697 -22.0077 -57.7891 -92.7153 84.6572 -142.751 -3.22697 -90.8429 122.806 GPRESSURE: 126840 -214.521 -134.529 15.7042 8.73193 94.5986 -146.432 -41.7027 -78.3932 161.506 PRESSAVG: 126840 -129.548 121.813 -50.8188 58.252 78.2132 -160.608 41.5676 -66.1856 27.0777 GPRESSAVG: 126840 -127.422 128.664 -43.2126 57.7968 78.4821 -159.986 36.9759 -68.2524 24.3518 TIMING: 126840 CPU: 384.17, 0.00289082/step Wall: 384.17, 0.00289082/step, 0.29965 hours remaining, 206.125000 MB of memory in use. ENERGY: 126840 768.0369 2041.9882 2001.7116 104.8294 -206179.2643 17816.8680 120.1430 0.0000 34156.8024 -149168.8847 298.2999 -183325.6872 -149068.2252 299.2508 -16.7446 13.8611 557073.7542 -8.0857 -8.1960 PRESSURE: 126880 -79.906 67.1968 -122.507 -32.5916 -1.79715 -151.735 -72.9852 -188.798 159.539 GPRESSURE: 126880 -34.9316 -5.085 -106.344 62.9594 58.8172 -144.818 -67.6983 -94.22 159.202 PRESSAVG: 126880 -44.7962 72.9884 -139.11 -22.5767 51.4812 -122.769 -81.193 -129.521 5.45046 GPRESSAVG: 126880 -43.9103 63.0935 -142.401 -19.7957 51.0527 -126.978 -78.7797 -119.334 4.59258 TIMING: 126880 CPU: 384.286, 0.00291781/step Wall: 384.286, 0.00291781/step, 0.302415 hours remaining, 206.125000 MB of memory in use. ENERGY: 126880 752.8992 2040.2529 1966.2472 124.5176 -206463.1928 18035.7537 129.1198 0.0000 34271.7577 -149142.6446 299.3038 -183414.4023 -149049.7668 299.2760 25.9453 61.0293 556694.7709 4.0452 3.9116 PRESSURE: 126920 108.663 194.564 34.9933 113.957 -250.161 -21.3855 59.2201 -39.9008 -171.684 GPRESSURE: 126920 169.995 118.322 15.7434 152.513 -303.101 -2.88686 14.028 -127.23 -79.9769 PRESSAVG: 126920 19.4972 137.821 -23.8786 47.5044 -7.70369 -55.4538 6.42809 -80.1895 26.4983 GPRESSAVG: 126920 9.06032 145.61 -26.7509 45.6391 -2.20194 -50.5267 13.5414 -89.1121 31.6722 TIMING: 126920 CPU: 384.401, 0.0028607/step Wall: 384.401, 0.0028607/step, 0.296464 hours remaining, 206.125000 MB of memory in use. ENERGY: 126920 727.8758 2081.0910 1978.0430 116.7537 -206100.0039 17646.0107 125.2146 0.0000 34333.1051 -149091.9100 299.8395 -183425.0151 -149000.6441 298.7651 -104.3940 -71.0276 556975.0750 12.7639 12.8435 PRESSURE: 126960 59.6838 59.1025 -33.6468 23.2467 -147.146 15.7533 -2.89723 -72.3755 19.6202 GPRESSURE: 126960 82.8445 11.0783 -74.4082 54.6561 -126.587 -8.50991 -80.7463 -56.5231 81.0878 PRESSAVG: 126960 -38.847 72.3681 -101.537 11.9995 5.15456 -64.2567 -76.1989 -102.852 -13.6065 GPRESSAVG: 126960 -32.885 65.0968 -90.2835 25.1727 0.0243171 -65.254 -85.918 -98.2881 -13.9912 TIMING: 126960 CPU: 384.517, 0.00290479/step Wall: 384.517, 0.00290479/step, 0.301 hours remaining, 206.125000 MB of memory in use. ENERGY: 126960 719.4074 2086.3987 1972.8520 117.2160 -206039.4087 17769.8706 119.5415 0.0000 34153.6671 -149100.4555 298.2725 -183254.1226 -148999.9378 298.8753 -22.6139 12.4484 557228.5761 -15.7663 -15.6173 PRESSURE: 127000 -17.2978 56.8892 -52.5053 56.2833 -84.5024 106.363 -16.2755 57.0421 22.134 GPRESSURE: 127000 -33.6433 69.8653 -71.6486 40.8943 -26.7445 255.975 -55.7456 -67.1002 64.6529 PRESSAVG: 127000 89.1071 52.9467 -0.184998 36.4194 -47.7853 -23.4994 35.7986 -115.729 68.2268 GPRESSAVG: 127000 89.8205 46.2082 -7.02953 36.9 -46.5008 -38.6525 39.9282 -116.821 64.6254 TIMING: 127000 CPU: 384.633, 0.00291426/step Wall: 384.633, 0.00291426/step, 0.30195 hours remaining, 206.125000 MB of memory in use. ENERGY: 127000 771.1975 2014.1661 2004.2044 108.5911 -205888.3904 17622.9707 114.3491 0.0000 34209.2700 -149043.6414 298.7581 -183252.9114 -148951.4997 298.9414 -26.5554 1.4217 556395.6783 36.5162 35.9817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127040 -600.311 98.5387 -127.43 78.7448 -230.914 -23.8786 -121.555 0.516931 -275.562 GPRESSURE: 127040 -562.046 155.189 -166.641 43.3403 -191.444 -104.81 -150.054 60.0423 -255.138 PRESSAVG: 127040 -131.729 -33.9969 -9.7863 -37.9869 -93.9727 18.5171 14.355 18.3377 76.7833 GPRESSAVG: 127040 -131.156 -35.024 -14.1404 -46.5081 -96.1593 27.3974 16.2264 18.2493 78.5179 TIMING: 127040 CPU: 384.782, 0.00371835/step Wall: 384.782, 0.00371835/step, 0.385222 hours remaining, 206.125000 MB of memory in use. ENERGY: 127040 722.7487 2013.9861 2012.1056 117.5245 -205405.3778 17192.6381 108.8219 0.0000 34165.0853 -149072.4676 298.3722 -183237.5529 -148969.5274 298.3445 -368.9292 -336.2093 557977.8564 -49.6393 -49.5990 PRESSURE: 127080 -95.8226 -25.0911 120.465 -20.7444 -269.6 -21.7074 62.803 36.8111 213.281 GPRESSURE: 127080 -101.968 -125.625 138.989 1.98417 -163.625 12.5403 97.6023 43.16 213.719 PRESSAVG: 127080 -60.915 16.9273 -36.8003 5.69149 -2.35114 -55.2621 -59.2668 -18.1854 88.7447 GPRESSAVG: 127080 -61.1158 28.9031 -33.5878 -7.98776 2.83107 -59.4149 -62.5939 -16.7667 83.3704 TIMING: 127080 CPU: 384.898, 0.00290479/step Wall: 384.898, 0.00290479/step, 0.300904 hours remaining, 206.125000 MB of memory in use. ENERGY: 127080 735.8078 2057.3906 2013.5215 124.3595 -205889.2482 17697.9470 105.7646 0.0000 34152.3168 -149002.1404 298.2607 -183154.4572 -148906.1630 299.0726 -50.7139 -17.2913 556800.7615 8.4929 8.3619 PRESSURE: 127120 9.35259 6.97103 24.1859 -8.97958 47.6988 -110.232 -12.523 -119.285 -18.1787 GPRESSURE: 127120 28.8386 7.85197 12.1562 14.5659 44.5063 -73.5919 59.9759 -149.073 58.7089 PRESSAVG: 127120 25.4872 20.5822 55.2796 25.9766 -24.0658 -19.4104 -2.46118 13.9411 62.2655 GPRESSAVG: 127120 27.3555 21.4945 53.579 32.4579 -31.4691 -11.3015 6.53582 12.0534 66.2211 TIMING: 127120 CPU: 385.013, 0.00287236/step Wall: 385.013, 0.00287236/step, 0.297512 hours remaining, 206.125000 MB of memory in use. ENERGY: 127120 733.2685 2029.2138 1988.2156 107.9797 -206179.9286 17954.4668 116.0480 0.0000 34302.8810 -148947.8553 299.5756 -183250.7363 -148851.1143 298.9516 12.9576 44.0180 556705.4954 21.2290 20.7025 PRESSURE: 127160 -204.423 46.3911 106.624 -15.7461 -64.5239 210.267 123.479 183.375 -181.891 GPRESSURE: 127160 -178.498 77.1343 119.782 -62.2837 -27.6055 236.338 149.743 154.145 -132.337 PRESSAVG: 127160 -126.297 8.84409 48.2051 -32.0949 58.0547 72.0763 31.7219 34.0491 72.6222 GPRESSAVG: 127160 -122.263 9.15275 49.905 -32.6768 58.3352 69.75 16.9406 33.3075 69.3748 TIMING: 127160 CPU: 385.128, 0.00287443/step Wall: 385.128, 0.00287443/step, 0.297695 hours remaining, 206.125000 MB of memory in use. ENERGY: 127160 748.1836 2062.0818 1976.7263 106.6480 -205999.1503 17727.8361 128.1143 0.0000 34307.1700 -148942.3900 299.6130 -183249.5600 -148846.4472 300.7506 -150.2795 -112.8135 556912.7527 1.4599 1.8155 PRESSURE: 127200 -18.4638 35.9243 -81.5814 -0.875966 302.583 -63.142 37.1863 -11.3211 71.9652 GPRESSURE: 127200 39.884 98.5441 -116.138 -40.7531 294.097 -136.503 61.5739 -31.7164 117.571 PRESSAVG: 127200 -22.7238 2.43781 -24.521 -48.7535 58.3823 25.7097 48.4985 42.857 -142.236 GPRESSAVG: 127200 -25.4313 4.31221 -32.3402 -39.2393 59.9673 17.5736 52.3536 52.5888 -140.443 TIMING: 127200 CPU: 385.244, 0.0029/step Wall: 385.244, 0.0029/step, 0.300311 hours remaining, 206.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 127200 733.6785 2056.2385 1994.6482 125.6297 -206507.3844 18129.9579 114.0358 0.0000 34389.3323 -148963.8634 300.3306 -183353.1957 -148870.7117 299.8553 118.6947 150.5171 556324.5003 -35.5257 -35.3024 PRESSURE: 127240 -27.2951 -29.6006 -322.891 -37.1683 339.721 -79.626 -102.706 -39.1399 124.07 GPRESSURE: 127240 13.2109 0.659894 -325.496 -105.096 333.486 -116.375 -1.67889 -25.0129 195.796 PRESSAVG: 127240 -130.518 59.5291 -122.601 32.3558 206.998 -117.798 57.1993 -82.3952 -59.7854 GPRESSAVG: 127240 -128.44 52.1224 -116.14 28.2292 204.317 -118.304 65.9986 -85.6707 -59.9506 TIMING: 127240 CPU: 385.36, 0.00289922/step Wall: 385.36, 0.00289922/step, 0.300198 hours remaining, 206.125000 MB of memory in use. ENERGY: 127240 703.5558 2036.5484 1983.2769 117.9234 -206441.1769 18103.4044 113.8986 0.0000 34370.2904 -149012.2790 300.1643 -183382.5694 -148919.2247 300.0279 145.4984 180.8310 556505.1855 5.5648 5.3088 PRESSURE: 127280 -58.2457 -51.8352 -258.218 -21.3811 315.666 -128.967 -146.523 -63.7566 -59.1203 GPRESSURE: 127280 -46.088 -19.9841 -268.534 -74.5673 332.252 -161.25 -159.825 -23.5747 13.421 PRESSAVG: 127280 -49.2613 -98.0522 -294.625 -87.489 83.3052 -37.1583 -108.919 12.8753 -124.88 GPRESSAVG: 127280 -54.4999 -106.611 -298.547 -80.6229 84.0612 -27.4947 -106.547 4.45979 -121.078 TIMING: 127280 CPU: 385.475, 0.00286479/step Wall: 385.475, 0.00286479/step, 0.296602 hours remaining, 206.125000 MB of memory in use. ENERGY: 127280 745.1083 2012.1646 1985.1422 109.8672 -206530.3833 18165.7270 109.2503 0.0000 34340.9230 -149062.2007 299.9078 -183403.1237 -148966.8380 299.1707 66.1001 99.8616 557099.4333 -30.2787 -30.5055 PRESSURE: 127320 93.4664 140.317 37.1017 167.101 171.317 -169.271 50.399 -64.2432 163.486 GPRESSURE: 127320 155.146 143.79 -17.9536 191.916 196.034 -230.029 63.7303 14.3284 190.161 PRESSAVG: 127320 -21.6289 118.624 -46.3042 148.349 54.0754 -110.459 1.11496 -25.8897 -57.8639 GPRESSAVG: 127320 -22.0483 122.97 -46.7057 145.55 58.7148 -112.53 -7.8249 -14.2587 -62.1943 TIMING: 127320 CPU: 385.592, 0.00291782/step Wall: 385.592, 0.00291782/step, 0.302059 hours remaining, 206.125000 MB of memory in use. ENERGY: 127320 726.6060 2061.8370 1966.3186 104.8043 -206614.6535 18288.1790 107.1521 0.0000 34296.6561 -149063.1003 299.5212 -183359.7564 -148971.8982 299.2195 142.7565 180.4470 557561.0656 -8.4725 -8.5093 PRESSURE: 127360 -92.9045 -25.2982 293.185 -41.5473 95.6705 -184.903 225.056 -145.175 -199.662 GPRESSURE: 127360 -72.0028 10.8726 271.365 -90.9661 128.801 -205.822 245.693 -55.5437 -151.903 PRESSAVG: 127360 -69.9712 -26.5389 91.5757 -19.7082 158.547 -164.663 57.0122 -87.5815 -26.3822 GPRESSAVG: 127360 -68.5374 -15.4577 105.651 -25.0808 159.535 -159.072 52.2245 -86.8668 -29.4945 TIMING: 127360 CPU: 385.708, 0.00291129/step Wall: 385.708, 0.00291129/step, 0.301351 hours remaining, 206.125000 MB of memory in use. ENERGY: 127360 748.3483 2012.9390 1990.4889 114.2560 -206237.5788 17813.1597 118.3788 0.0000 34345.3870 -149094.6210 299.9468 -183440.0081 -148996.4415 297.9842 -65.6320 -31.7016 557810.3489 20.7311 20.5009 PRESSURE: 127400 65.7046 201.714 26.5546 135.135 255.356 -142.095 -51.5776 -136.836 299.828 GPRESSURE: 127400 44.0245 264.707 -14.7785 129.643 332.091 -117.743 -23.747 -143.118 339.676 PRESSAVG: 127400 -88.995 116.459 109.878 69.5858 -59.8418 -41.5102 36.8542 -25.3695 -49.4164 GPRESSAVG: 127400 -85.951 115.235 101.045 69.5763 -68.9018 -39.4701 45.0687 -31.6958 -43.5144 TIMING: 127400 CPU: 385.825, 0.00291678/step Wall: 385.825, 0.00291678/step, 0.301887 hours remaining, 206.125000 MB of memory in use. ENERGY: 127400 756.7056 2054.9926 1996.5824 107.9502 -206530.0351 18188.9138 114.6459 0.0000 34164.6999 -149145.5447 298.3688 -183310.2446 -149054.6052 298.9702 206.9626 238.5973 557112.0466 -66.0844 -66.1224 PRESSURE: 127440 294.507 142.121 225.644 87.687 51.8819 84.9554 198.466 46.7456 422.387 GPRESSURE: 127440 346.383 212.238 195.532 18.2729 54.4513 39.7157 232.217 77.128 470.693 PRESSAVG: 127440 -41.8585 126.268 126.444 65.9693 -71.3754 -23.9057 68.5404 -48.702 179.196 GPRESSAVG: 127440 -42.0886 130.475 121.682 71.0918 -72.8037 -28.8537 81.1498 -44.1437 181.863 TIMING: 127440 CPU: 385.941, 0.00290321/step Wall: 385.941, 0.00290321/step, 0.30045 hours remaining, 206.125000 MB of memory in use. ENERGY: 127440 740.5810 2010.0981 2021.8315 121.7856 -206747.1479 18230.5043 117.9284 0.0000 34295.8903 -149208.5286 299.5145 -183504.4190 -149110.8657 298.5286 256.2584 290.5089 556384.1482 21.9873 22.3236 PRESSURE: 127480 -340.879 83.6156 -60.5657 99.1632 -44.8122 70.458 -33.9074 53.5677 97.3293 GPRESSURE: 127480 -307.399 146.545 -86.9857 65.868 21.7622 64.2089 -14.0826 69.1049 86.9344 PRESSAVG: 127480 26.5055 87.2673 57.6709 63.3132 -81.3923 2.09976 63.9155 -27.675 90.8488 GPRESSAVG: 127480 20.5057 76.3781 58.9955 64.5975 -71.9953 -4.99059 54.9102 -36.2135 88.0317 TIMING: 127480 CPU: 386.056, 0.00288713/step Wall: 386.056, 0.00288713/step, 0.298754 hours remaining, 206.125000 MB of memory in use. ENERGY: 127480 734.2207 2080.4151 1978.4945 111.0751 -206239.4600 17756.6717 115.1045 0.0000 34214.9414 -149248.5371 298.8076 -183463.4785 -149152.2332 298.9936 -96.1205 -66.2340 558298.0742 11.9873 12.1807 PRESSURE: 127520 8.12125 27.813 100.826 89.1259 -202.833 99.9317 103.082 137.848 -51.8306 GPRESSURE: 127520 16.9745 67.1486 138.44 52.6838 -145.076 76.0613 73.1274 205.294 -6.67586 PRESSAVG: 127520 -21.0607 -36.1193 -24.9763 5.62872 -17.8102 141.672 -3.87005 137.881 -53.5329 GPRESSAVG: 127520 -20.6555 -23.6656 -21.2558 7.40117 -18.757 145.8 -3.79403 143.563 -51.6213 TIMING: 127520 CPU: 386.174, 0.00293172/step Wall: 386.174, 0.00293172/step, 0.303335 hours remaining, 206.125000 MB of memory in use. ENERGY: 127520 716.9568 2048.7668 1990.4621 112.2706 -206264.9106 17829.9856 112.7330 0.0000 34203.4643 -149250.2714 298.7074 -183453.7357 -149155.9253 297.8961 -82.1808 -44.9259 558898.6909 -30.8013 -30.3446 PRESSURE: 127560 99.4006 69.2646 1.56768 100.39 -129.514 4.17835 -0.411909 77.7472 -427.474 GPRESSURE: 127560 193.902 139.559 -23.8034 59.3404 -149.718 -12.3909 -12.6242 -7.65004 -411.201 PRESSAVG: 127560 95.4489 -3.05129 91.6067 51.3029 -245.971 88.0007 82.6992 148.73 115.271 GPRESSAVG: 127560 102.018 -10.8568 85.8779 51.6091 -243.737 88.1082 79.629 140.991 107.121 TIMING: 127560 CPU: 386.29, 0.00290414/step Wall: 386.29, 0.00290414/step, 0.30045 hours remaining, 206.125000 MB of memory in use. ENERGY: 127560 767.5981 2032.3587 1985.8675 116.7776 -206337.6891 17849.2049 111.6834 0.0000 34218.8682 -149255.3306 298.8419 -183474.1988 -149166.3574 298.9595 -152.5292 -122.3391 558822.8666 -11.7504 -11.5330 PRESSURE: 127600 80.3577 237.879 -158.748 254.34 -167.899 -54.3231 -115.757 67.8533 -85.0697 GPRESSURE: 127600 99.6452 230.31 -79.9938 279.928 -143.295 -76.1582 -117.174 42.3007 -19.8448 PRESSAVG: 127600 21.1663 4.22815 -51.4048 21.5044 -45.5413 -87.6596 -33.8524 18.4738 15.3276 GPRESSAVG: 127600 19.3282 16.0193 -53.6348 16.2999 -50.5364 -89.866 -26.3322 21.2201 21.0802 TIMING: 127600 CPU: 386.405, 0.00288744/step Wall: 386.405, 0.00288744/step, 0.29869 hours remaining, 206.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 127600 756.3099 2053.2526 1998.3698 108.8507 -206480.0724 17969.0584 119.6530 0.0000 34271.7478 -149202.8302 299.3037 -183474.5781 -149107.1921 299.0809 -57.5369 -21.1648 557906.7513 -3.0158 -3.3760 PRESSURE: 127640 51.6988 -266.085 -13.2084 -238.933 170.581 -162.175 5.05565 -50.6193 135.197 GPRESSURE: 127640 146.854 -349.426 -37.853 -162.045 196.235 -183.93 -35.4678 -58.7552 116.131 PRESSAVG: 127640 139.277 61.4099 -19.437 87.5955 -36.4021 -114.984 11.7329 -4.66321 25.8603 GPRESSAVG: 127640 140.548 46.7399 -10.7242 98.0743 -39.1468 -105.427 -2.69923 -2.00088 28.1182 TIMING: 127640 CPU: 386.521, 0.00289061/step Wall: 386.521, 0.00289061/step, 0.298985 hours remaining, 206.125000 MB of memory in use. ENERGY: 127640 729.6521 2031.1129 1995.5993 119.3280 -206557.3029 18026.8490 118.1194 0.0000 34287.1426 -149249.4996 299.4381 -183536.6422 -149153.6434 299.0752 119.1589 153.0734 557157.8860 42.9119 43.1730 PRESSURE: 127680 62.0936 -7.96777 150.323 21.5077 74.2216 -200.22 129.702 -3.12265 -400.955 GPRESSURE: 127680 62.113 54.8188 151.4 2.42009 92.9786 -152.86 99.6148 -30.802 -323.985 PRESSAVG: 127680 -107.082 -81.0795 82.0939 -47.4454 139.211 -73.6425 95.3331 85.3301 -107.912 GPRESSAVG: 127680 -112.972 -82.5235 65.3349 -49.5317 144.616 -82.1115 113.331 86.8005 -108.475 TIMING: 127680 CPU: 386.638, 0.0029192/step Wall: 386.638, 0.00291919/step, 0.30191 hours remaining, 206.125000 MB of memory in use. ENERGY: 127680 756.5035 2026.0764 2001.7104 104.9557 -206321.1538 17843.2470 111.9251 0.0000 34225.4916 -149251.2441 298.8997 -183476.7357 -149151.9456 298.8526 -88.2131 -56.2977 557659.6835 -25.2609 -25.6103 PRESSURE: 127720 71.2088 16.3826 37.1033 31.8215 13.6296 -130.51 -42.951 107.48 -123.958 GPRESSURE: 127720 96.4373 17.2116 72.4791 64.3523 30.0669 -98.7639 -122.888 148.8 -53.6148 PRESSAVG: 127720 54.2367 10.5799 35.6062 28.5832 -50.3311 -104.491 -15.895 110.027 -62.2376 GPRESSAVG: 127720 59.6723 11.6743 47.3278 27.713 -48.0031 -99.568 -21.6029 110.298 -68.8084 TIMING: 127720 CPU: 386.754, 0.00290262/step Wall: 386.754, 0.00290262/step, 0.300163 hours remaining, 206.125000 MB of memory in use. ENERGY: 127720 743.3914 2099.5024 1996.0369 120.5814 -206503.8448 17926.1928 108.1155 0.0000 34187.8380 -149322.1865 298.5709 -183510.0244 -149231.3567 298.7031 -13.0398 24.2965 556609.4365 -19.4440 -19.0464 PRESSURE: 127760 90.8257 142.871 108.292 79.3853 -124.383 -232.195 61.5793 -25.8759 -101.558 GPRESSURE: 127760 97.72 55.7173 124.714 51.4706 -138.27 -249.535 100.378 24.0265 22.918 PRESSAVG: 127760 24.4499 70.2662 107.177 46.0572 39.6315 -132.59 21.7513 84.9129 -99.1137 GPRESSAVG: 127760 26.4028 72.0794 106.157 33.8407 36.9796 -132.197 16.7705 85.2852 -98.0315 TIMING: 127760 CPU: 386.872, 0.00295731/step Wall: 386.872, 0.00295731/step, 0.305786 hours remaining, 206.125000 MB of memory in use. ENERGY: 127760 722.3008 2029.1454 2000.6136 127.2978 -206124.9218 17778.8378 111.4077 0.0000 34077.3011 -149278.0175 297.6055 -183355.3186 -149184.3299 297.7957 -45.0383 -5.8773 557154.2910 -11.6775 -11.5497 PRESSURE: 127800 35.3617 278.485 -260.166 144.311 63.4003 -157.851 -334.246 -153.797 156.791 GPRESSURE: 127800 77.2538 208.936 -229.102 142.858 146.066 -31.7882 -355.323 -263.765 142.212 PRESSAVG: 127800 89.2768 186.33 -79.8227 86.9483 -20.7839 -156.664 -132.757 -36.6327 -76.7143 GPRESSAVG: 127800 89.1846 184.103 -74.1765 91.9254 -23.7815 -160.937 -131.125 -35.4717 -72.3951 TIMING: 127800 CPU: 386.989, 0.00293567/step Wall: 386.989, 0.00293567/step, 0.303516 hours remaining, 206.125000 MB of memory in use. ENERGY: 127800 719.8654 2050.4722 2006.3590 110.6876 -206273.2453 17911.5982 112.0909 0.0000 34146.6584 -149215.5135 298.2113 -183362.1719 -149120.9087 298.3623 85.1842 121.8442 556385.3941 -2.7405 -2.3306 PRESSURE: 127840 -56.4702 286.403 63.1989 193.49 -177.886 35.0414 -29.0057 22.4831 -107.697 GPRESSURE: 127840 -7.13319 294.535 190.157 176.603 -107.472 48.7494 -68.6142 -8.12806 -126.171 PRESSAVG: 127840 25.0907 191.682 56.7438 69.8755 -105.432 -25.8503 -32.5987 -46.4779 88.6219 GPRESSAVG: 127840 27.5595 192.335 49.8192 84.7505 -103.848 -28.9807 -29.3041 -33.6537 85.9584 TIMING: 127840 CPU: 387.106, 0.00291435/step Wall: 387.106, 0.00291435/step, 0.301279 hours remaining, 206.125000 MB of memory in use. ENERGY: 127840 724.2807 2054.3043 1983.1665 97.2737 -205836.0861 17595.4364 116.9960 0.0000 34032.3353 -149232.2933 297.2128 -183264.6287 -149144.5225 298.1660 -114.0175 -80.2587 556573.5562 2.7601 3.2232 PRESSURE: 127880 -267.547 160.296 222.963 132.476 -261.15 75.2955 190.668 80.0917 -95.3357 GPRESSURE: 127880 -290.598 101.604 195.815 158.58 -185.207 92.4345 180.453 20.1493 -49.6438 PRESSAVG: 127880 -113.723 116.348 192.923 60.2751 46.4862 124.694 131.026 133.169 95.6292 GPRESSAVG: 127880 -118.359 113.713 199.654 41.988 44.5569 120.852 125.727 121.128 101.401 TIMING: 127880 CPU: 387.223, 0.00292822/step Wall: 387.223, 0.00292822/step, 0.302681 hours remaining, 206.125000 MB of memory in use. ENERGY: 127880 741.9176 2040.5057 1990.8670 107.7421 -205819.6765 17580.1183 122.4216 0.0000 33988.0670 -149248.0372 296.8262 -183236.1042 -149148.4553 297.7360 -208.0110 -175.1498 557356.1041 9.4640 9.1994 PRESSURE: 127920 -291.717 18.5249 -211.897 40.0001 -61.1449 290.33 -103.33 272.235 -241.114 GPRESSURE: 127920 -233.388 71.3343 -155.563 54.8528 -40.3506 301.638 -134.774 287.783 -226.574 PRESSAVG: 127920 -64.3883 126.408 86.934 122.791 -2.09313 136.55 120.111 131.784 49.6902 GPRESSAVG: 127920 -60.6308 132.84 81.8406 133.984 -3.61434 150.801 125.698 119.346 46.7383 TIMING: 127920 CPU: 387.34, 0.00291743/step Wall: 387.34, 0.00291743/step, 0.301533 hours remaining, 206.125000 MB of memory in use. ENERGY: 127920 737.7579 2068.0455 1977.0497 125.2446 -206119.2040 17747.2676 132.7348 0.0000 34199.0698 -149132.0341 298.6690 -183331.1039 -149038.7259 298.8653 -197.9919 -166.7707 557133.5180 -5.5971 -5.8356 PRESSURE: 127960 -169.623 -6.53009 -128.513 8.77599 -359.783 53.1358 2.88638 -43.3801 -138.787 GPRESSURE: 127960 -152.169 -80.06 -142.967 53.4876 -313.653 143.019 44.6063 -100.904 -96.9738 PRESSAVG: 127960 -53.4362 -9.72108 -112.679 19.912 84.1308 195.499 24.5144 136.628 -130.067 GPRESSAVG: 127960 -56.4074 -4.58954 -118.696 14.6071 89.2899 193.066 26.9168 142.342 -132.417 TIMING: 127960 CPU: 387.457, 0.00292894/step Wall: 387.457, 0.00292894/step, 0.30269 hours remaining, 206.125000 MB of memory in use. ENERGY: 127960 739.9088 2047.5954 1991.4136 116.9127 -205991.5098 17495.5791 131.9646 0.0000 34350.7958 -149117.3398 299.9940 -183468.1356 -149020.5422 299.4808 -222.7313 -187.5984 556984.4293 -33.1241 -33.1782 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128000 -168.902 198.426 23.5097 216.335 -130.028 95.5186 194.982 -19.8344 -39.1116 GPRESSURE: 128000 -91.6692 268.895 20.8084 249.204 -106.501 136.456 179.913 -32.168 -42.8602 PRESSAVG: 128000 70.3637 62.0109 -77.075 87.8005 -146.871 86.5447 71.492 -25.6443 43.0994 GPRESSAVG: 128000 68.2679 58.1069 -59.0939 86.6945 -145.652 89.5397 58.0546 -34.5731 42.7358 TIMING: 128000 CPU: 387.618, 0.00401782/step Wall: 387.618, 0.00401781/step, 0.415174 hours remaining, 206.125000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128000 744.4928 2010.1683 1993.6926 104.8360 -206082.5386 17612.1951 126.1311 0.0000 34374.8642 -149116.1585 300.2042 -183491.0227 -149023.7246 298.9761 -112.6805 -80.3435 555734.8571 -11.1359 -11.5495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 PRESSURE: 128040 67.6626 113.931 -67.2954 109.313 -156.204 75.4356 84.7658 33.3079 105.716 GPRESSURE: 128040 56.2213 67.5921 -26.2515 118.147 -101.06 106.951 63.0158 69.4501 170.653 PRESSAVG: 128040 -34.5025 133.627 -47.4233 134.609 -54.2971 73.6937 113.283 -10.3063 -22.7332 GPRESSAVG: 128040 -29.6525 128.674 -48.7765 131.924 -55.048 68.4079 116.974 1.20377 -27.1573 TIMING: 128040 CPU: 387.737, 0.00298363/step Wall: 387.737, 0.00298363/step, 0.308276 hours remaining, 206.125000 MB of memory in use. ENERGY: 128040 701.6266 2027.6116 1989.3988 124.1285 -205952.3379 17694.1961 111.1654 0.0000 34215.7469 -149088.4641 298.8146 -183304.2110 -148989.7475 299.1499 5.7250 41.9379 555534.0635 -37.1776 -37.2860 PRESSURE: 128080 164.109 59.1927 -190.619 -28.0097 225.72 85.2112 -37.3798 59.0568 -165.488 GPRESSURE: 128080 166.893 91.1903 -237.56 -53.5225 254.681 76.2803 -64.8223 173.064 -93.9738 PRESSAVG: 128080 15.9972 40.5093 -128.307 -0.737575 49.8612 77.9318 34.9595 55.2937 -100.249 GPRESSAVG: 128080 21.1115 36.1655 -131.515 1.60133 42.9763 71.0431 35.6779 57.0728 -97.4371 TIMING: 128080 CPU: 387.854, 0.00291977/step Wall: 387.854, 0.00291977/step, 0.301645 hours remaining, 206.125000 MB of memory in use. ENERGY: 128080 692.8103 2030.2769 1970.1287 117.8149 -205866.6525 17630.0693 121.5930 0.0000 34126.7321 -149177.2272 298.0372 -183303.9593 -149081.4798 298.4197 74.7804 109.1999 555280.5874 -11.4636 -11.1164 PRESSURE: 128120 220.311 286.498 -100.349 166.97 -69.9237 133.337 34.4795 118.551 41.096 GPRESSURE: 128120 249.138 204.316 -127.058 281.736 -3.23127 82.1814 11.81 211.994 46.9651 PRESSAVG: 128120 125.328 95.5441 -131.24 -12.8953 -21.6714 100.768 8.70615 66.0696 -96.5609 GPRESSAVG: 128120 116.624 105.562 -140.185 -10.0657 -13.3289 111.187 15.9905 68.0542 -97.8574 TIMING: 128120 CPU: 387.97, 0.00289339/step Wall: 387.97, 0.00289339/step, 0.298888 hours remaining, 206.125000 MB of memory in use. ENERGY: 128120 751.6109 2018.2702 1962.8161 117.5028 -206431.3476 17946.8928 132.1533 0.0000 34287.1814 -149214.9201 299.4385 -183502.1015 -149109.0403 298.2340 63.8278 97.6240 555317.3122 2.3652 1.8126 PRESSURE: 128160 -122.214 57.3499 91.5078 -72.9868 134.714 -167.124 113.493 -101.974 -152.934 GPRESSURE: 128160 -56.5723 0.01901 86.0973 -17.0749 129.449 -139.055 92.8651 -137.89 -116.898 PRESSAVG: 128160 -49.2574 103.082 -34.6127 -20.3473 107.086 -20.3152 52.0004 8.17617 -49.4908 GPRESSAVG: 128160 -42.0672 100.693 -29.2015 -20.2988 99.586 -24.0243 44.0029 0.855063 -47.9915 TIMING: 128160 CPU: 388.088, 0.00296091/step Wall: 388.088, 0.0029609/step, 0.305828 hours remaining, 206.125000 MB of memory in use. ENERGY: 128160 723.3255 2022.9193 1958.9996 111.7894 -206334.2359 17847.2669 125.5864 0.0000 34296.1256 -149248.2231 299.5166 -183544.3487 -149143.5162 298.2628 -46.8111 -14.6738 555228.0814 2.7792 3.1758 PRESSURE: 128200 188.172 136.034 96.4739 54.597 225.496 125.267 22.8103 201.636 -99.1106 GPRESSURE: 128200 187.288 120.902 94.0128 -38.8031 274.33 40.6333 24.3607 344.158 -43.4199 PRESSAVG: 128200 8.72221 71.3013 96.8869 -36.6637 71.1744 7.29323 51.8475 85.9614 -55.1921 GPRESSAVG: 128200 -0.577484 72.4931 97.374 -41.3798 77.9089 8.52249 67.1045 87.3399 -52.2739 TIMING: 128200 CPU: 388.204, 0.00288773/step Wall: 388.204, 0.00288773/step, 0.298239 hours remaining, 206.125000 MB of memory in use. ENERGY: 128200 710.5109 2050.9714 1992.9714 120.0614 -206506.2281 18119.0557 124.8214 0.0000 34211.9991 -149175.8367 298.7819 -183387.8358 -149084.8636 298.5316 104.8525 139.3995 555321.3382 8.2349 8.3525 PRESSURE: 128240 110.763 -62.1236 -33.2316 -42.4692 -2.76727 32.2422 -174.01 59.4616 -309.438 GPRESSURE: 128240 141.611 -62.0166 18.8486 -92.8971 45.1575 -32.7153 -108.185 53.7792 -298.03 PRESSAVG: 128240 -10.5538 7.71955 23.1529 -17.377 185.655 49.8227 -90.253 111.373 -116.247 GPRESSAVG: 128240 -9.76762 5.92058 15.3971 -17.9001 184.443 40.7204 -102.583 120.906 -115.991 TIMING: 128240 CPU: 388.319, 0.0028763/step Wall: 388.319, 0.0028763/step, 0.297026 hours remaining, 206.125000 MB of memory in use. ENERGY: 128240 717.4910 2039.7977 1972.8762 116.6992 -206182.6317 17876.1531 122.0547 0.0000 34120.2180 -149217.3418 297.9803 -183337.5598 -149123.2299 298.7912 -67.1475 -37.0870 556909.7832 19.6181 19.5616 PRESSURE: 128280 -21.8187 45.4041 192.121 63.3789 -81.7663 77.1303 146.781 33.2541 91.8887 GPRESSURE: 128280 0.0527283 165.069 218.195 -51.3956 -35.2096 102.502 161.086 4.96054 111.487 PRESSAVG: 128280 -30.4004 131.701 153.394 154.438 -16.1181 79.347 48.8922 72.3309 -138.153 GPRESSAVG: 128280 -27.0082 133.237 161.675 157.196 -18.4544 81.0896 47.2124 64.4045 -139.532 TIMING: 128280 CPU: 388.434, 0.00287756/step Wall: 388.434, 0.00287756/step, 0.297124 hours remaining, 206.125000 MB of memory in use. ENERGY: 128280 706.1024 2011.8438 1988.0071 120.6423 -206047.4656 17774.8140 119.8647 0.0000 34172.8205 -149153.3709 298.4397 -183326.1914 -149059.5040 297.7867 -3.8988 25.4434 557213.5063 -61.5573 -61.6648 LDB: ============= START OF LOAD BALANCING ============== 391.842 LDB: ============== END OF LOAD BALANCING =============== 391.842 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 391.844 PRESSURE: 128320 69.2253 52.5401 -88.7761 45.8274 -44.4713 -30.4371 -28.334 -104.028 -130.47 GPRESSURE: 128320 168.973 54.6832 -54.6549 -43.3054 -78.54 -37.141 37.1202 -125.162 -83.5423 PRESSAVG: 128320 26.9049 29.0803 26.3297 44.0788 -57.919 64.8847 34.0174 -10.0287 67.672 GPRESSAVG: 128320 31.4325 21.1777 22.949 40.8834 -59.5391 68.9809 40.6496 -1.69254 66.4988 TIMING: 128320 CPU: 388.551, 0.0029301/step Wall: 388.551, 0.0029301/step, 0.302517 hours remaining, 205.550781 MB of memory in use. ENERGY: 128320 741.6264 2017.0862 1979.5106 112.2242 -206002.7697 17764.0635 113.5050 0.0000 34160.8089 -149113.9449 298.3348 -183274.7538 -149018.6218 298.8940 -35.2388 2.2968 557119.7824 12.2193 12.7974 PRESSURE: 128360 -93.1137 95.6787 -234.86 75.0113 -16.8329 -101.547 -56.2927 -119.394 57.1496 GPRESSURE: 128360 -71.4965 95.0277 -268.613 118.181 11.1371 -70.5165 15.6226 -156.501 120.43 PRESSAVG: 128360 63.4103 154.263 19.1668 124.064 -48.5178 -28.8004 139.391 -90.2481 -63.0963 GPRESSAVG: 128360 57.9347 161.295 28.5409 135.078 -47.9359 -29.9783 133.022 -96.0043 -58.2314 TIMING: 128360 CPU: 388.668, 0.00292089/step Wall: 388.668, 0.00292089/step, 0.301533 hours remaining, 205.550781 MB of memory in use. ENERGY: 128360 745.6017 2051.9456 1968.2093 122.2889 -206070.6371 17851.3058 114.5748 0.0000 34065.4608 -149151.2502 297.5021 -183216.7110 -149051.1112 297.5192 -17.5990 20.0237 557285.3221 -16.0679 -16.0776 LDB: ============= START OF LOAD BALANCING ============== 392.136 LDB: Largest compute 4820 load 0.028370 is 24.1% of average load 0.117493 LDB: Average compute 0.001714 is 1.5% of average load 0.117493 LDB: TIME 392.138 LOAD: AVG 0.117493 MAX 0.161024 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.551 MB LDB: TIME 392.138 LOAD: AVG 0.117493 MAX 0.161024 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: TIME 392.138 LOAD: AVG 0.117493 MAX 0.161024 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: ============== END OF LOAD BALANCING =============== 392.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 392.144 PRESSURE: 128400 73.3098 23.1947 -44.9068 11.2224 28.4109 -77.2952 173.829 12.9417 -231.768 GPRESSURE: 128400 70.0668 -36.2441 -35.5117 -38.1602 67.3409 -8.03645 42.6634 -28.4145 -153.645 PRESSAVG: 128400 58.3187 82.4585 -159.792 71.3617 -70.5655 -105.088 53.1523 -76.16 97.2746 GPRESSAVG: 128400 58.5133 89.8419 -157.459 55.3864 -64.0772 -101.34 46.5703 -72.4035 91.4 TIMING: 128400 CPU: 388.793, 0.00313516/step Wall: 388.793, 0.00313516/step, 0.323618 hours remaining, 205.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128400 708.6198 2061.4409 1985.9748 109.0453 -205951.9183 17689.0964 117.8365 0.0000 34058.6016 -149221.3029 297.4422 -183279.9046 -149126.3306 298.3741 -43.3492 -5.4126 556849.4686 28.3426 28.6120 PRESSURE: 128440 -95.9577 -15.4964 8.48781 7.11429 -116.735 -89.3394 123.949 34.6001 -34.1759 GPRESSURE: 128440 -2.29115 -17.6089 -10.6435 41.2117 -61.2289 -70.1516 134.629 48.2223 -95.6504 PRESSAVG: 128440 54.8248 -34.7723 -79.9929 -28.5122 -10.4599 -84.0588 93.8207 31.0278 -102.585 GPRESSAVG: 128440 53.7605 -45.0542 -72.2224 -13.4417 -10.7974 -79.2766 93.1746 23.8382 -101.251 TIMING: 128440 CPU: 388.91, 0.00291123/step Wall: 388.91, 0.00291123/step, 0.300472 hours remaining, 206.082031 MB of memory in use. ENERGY: 128440 739.1096 2035.7399 1993.6586 110.6603 -206293.2740 17812.5263 120.4795 0.0000 34290.9859 -149190.1140 299.4717 -183481.0999 -149097.2152 298.2749 -82.2897 -53.0568 556343.2325 -19.4067 -19.4293 PRESSURE: 128480 -73.3304 56.3842 -153.261 138.365 96.3225 39.6904 -182.953 140.047 34.9252 GPRESSURE: 128480 -9.51109 54.0234 -107.134 77.3048 134.841 32.7271 -157.586 140.983 30.1343 PRESSAVG: 128480 4.14024 7.09791 -68.9791 58.9968 98.0489 -78.0756 -36.8601 24.5567 -40.7259 GPRESSAVG: 128480 11.3465 3.14806 -71.0273 59.1436 93.9356 -81.863 -34.1234 26.9459 -44.9613 TIMING: 128480 CPU: 389.026, 0.00290272/step Wall: 389.026, 0.00290272/step, 0.29956 hours remaining, 206.082031 MB of memory in use. ENERGY: 128480 732.2508 2010.2453 1987.6678 122.4730 -206248.8610 17933.0421 119.5900 0.0000 34180.5989 -149162.9931 298.5077 -183343.5919 -149065.8413 298.6552 19.3058 51.8213 557194.0750 20.4877 20.1070 PRESSURE: 128520 164.195 -32.19 -161.816 25.7909 -69.9765 125.048 -189.946 136.648 -330.275 GPRESSURE: 128520 160.913 -37.3023 -137.637 141.779 27.2575 61.3263 -167.758 170.576 -324.317 PRESSAVG: 128520 112.211 -33.3241 -52.9217 33.1911 -11.8373 -37.054 -81.9615 28.8341 -168.868 GPRESSAVG: 128520 106.125 -26.3386 -66.2836 24.9713 -8.52404 -38.0978 -76.6992 24.4556 -165.203 TIMING: 128520 CPU: 389.142, 0.00290817/step Wall: 389.142, 0.00290817/step, 0.30009 hours remaining, 206.082031 MB of memory in use. ENERGY: 128520 736.9259 2107.3223 1950.7587 113.4028 -206150.1912 17893.3017 118.9782 0.0000 34040.0021 -149189.4996 297.2798 -183229.5017 -149088.2599 297.7717 -78.6855 -45.3824 558004.8591 -22.8314 -22.5340 PRESSURE: 128560 121.437 12.3883 52.507 56.5859 -163.033 112.679 -62.9047 56.2923 255.327 GPRESSURE: 128560 152.342 -29.0687 119.573 120.266 -116.958 61.0494 -74.3673 154.946 276.23 PRESSAVG: 128560 46.1257 6.20725 51.7082 56.3766 -109.388 70.2912 -21.5737 54.965 2.23159 GPRESSAVG: 128560 48.2625 1.8824 36.8876 65.6794 -110.323 67.5059 -13.5552 62.1654 -0.53998 TIMING: 128560 CPU: 389.257, 0.00288145/step Wall: 389.257, 0.00288145/step, 0.297301 hours remaining, 206.082031 MB of memory in use. ENERGY: 128560 751.2242 2058.0477 1947.0635 113.3042 -206401.2173 18051.9691 117.4035 0.0000 34189.3432 -149172.8617 298.5840 -183362.2049 -149080.1665 298.0559 71.2435 103.8715 556578.8330 -20.3436 -20.8669 PRESSURE: 128600 16.9562 7.87356 -6.67132 -11.1084 -347.596 112.781 -133.339 -2.69572 -92.6939 GPRESSURE: 128600 46.3013 -2.4497 9.16985 -8.55706 -342.016 111.685 -89.0939 87.7984 -25.9265 PRESSAVG: 128600 105.52 49.0904 29.1731 56.8224 -160.233 66.1578 -89.9876 -33.4566 162.115 GPRESSAVG: 128600 104.644 53.4291 40.9206 53.5997 -159.19 63.693 -94.9852 -27.4002 163.053 TIMING: 128600 CPU: 389.374, 0.00291941/step Wall: 389.374, 0.00291941/step, 0.301186 hours remaining, 206.082031 MB of memory in use. ENERGY: 128600 748.6833 2006.9830 1962.4096 115.0707 -205882.7149 17606.4334 120.3397 0.0000 34102.6119 -149220.1832 297.8266 -183322.7952 -149129.9867 298.9667 -141.1113 -107.2138 557432.2764 35.8007 36.1689 PRESSURE: 128640 -208.357 55.66 92.7125 -1.1026 -269.787 87.4412 30.8965 13.7754 133.161 GPRESSURE: 128640 -187.59 98.5316 91.1148 36.1622 -195.013 35.1306 17.7258 21.6489 145.658 PRESSAVG: 128640 -85.3081 -27.2849 38.6418 -70.284 -117.036 104.632 -75.4525 2.01957 79.8174 GPRESSAVG: 128640 -85.5004 -30.5135 35.2463 -82.0709 -122.129 102.257 -75.2745 -10.6161 83.7355 TIMING: 128640 CPU: 389.49, 0.00289026/step Wall: 389.49, 0.00289026/step, 0.298146 hours remaining, 206.082031 MB of memory in use. ENERGY: 128640 757.0172 2075.5628 1975.8331 105.2482 -206303.5047 17758.3860 106.8718 0.0000 34339.6566 -149184.9289 299.8968 -183524.5855 -149090.7167 298.4413 -114.9944 -78.9813 556620.9972 -40.8423 -41.2979 PRESSURE: 128680 -62.6691 -117.372 -154.956 -133.622 105.402 17.6718 -168.637 36.3975 90.7872 GPRESSURE: 128680 -1.6373 -90.1124 -198.944 -181.685 123.168 -21.2235 -178.05 47.3196 121.306 PRESSAVG: 128680 65.0988 4.84365 -66.3594 -31.9093 -32.1779 32.7048 -88.7249 9.70556 121.179 GPRESSAVG: 128680 57.7466 8.63184 -53.1459 -25.6389 -27.4505 32.3935 -95.7887 9.19136 124.892 TIMING: 128680 CPU: 389.606, 0.00291385/step Wall: 389.606, 0.00291385/step, 0.300548 hours remaining, 206.082031 MB of memory in use. ENERGY: 128680 730.1505 1985.9523 1976.0423 116.7894 -206584.1259 18059.3189 109.4264 0.0000 34415.3904 -149191.0556 300.5582 -183606.4461 -149093.1403 298.9595 44.5069 80.9458 556381.1119 51.3666 51.7294 PRESSURE: 128720 -203.604 70.2388 2.94484 151.11 -61.7709 -234.162 -9.4242 -236.93 234.72 GPRESSURE: 128720 -166.562 111.925 21.5538 192.074 -35.1885 -234.895 1.51346 -274.31 268.418 PRESSAVG: 128720 91.744 -3.92793 -79.5253 26.2825 -42.931 -62.8916 -87.7552 -45.3126 15.8497 GPRESSAVG: 128720 103.539 -12.7364 -92.475 39.1166 -42.4509 -51.0085 -74.3531 -41.6413 4.407 TIMING: 128720 CPU: 389.722, 0.00288841/step Wall: 389.722, 0.00288841/step, 0.297891 hours remaining, 206.082031 MB of memory in use. ENERGY: 128720 733.7768 2036.4050 1964.7425 115.6241 -206177.3467 17980.4130 122.0209 0.0000 34005.6625 -149218.7019 296.9799 -183224.3645 -149123.5573 298.8161 -10.2183 22.2223 556717.3548 21.5542 21.8318 PRESSURE: 128760 -151.864 -146.673 70.1781 -60.1339 197.564 87.2356 131.109 85.864 222.007 GPRESSURE: 128760 -48.1867 -151.956 32.9434 -80.726 146.377 16.4467 132.123 106.316 288.515 PRESSAVG: 128760 -88.6861 -23.4634 4.77691 62.6612 89.1843 -42.1582 11.2086 -31.2044 43.4419 GPRESSAVG: 128760 -91.377 -18.8517 14.7753 52.9438 89.1869 -46.1154 3.65404 -26.055 46.2962 TIMING: 128760 CPU: 389.838, 0.00290037/step Wall: 389.838, 0.00290037/step, 0.299092 hours remaining, 206.082031 MB of memory in use. ENERGY: 128760 739.3469 2086.8390 1957.9022 114.7542 -206375.4362 18005.8203 121.0635 0.0000 34137.0086 -149212.7014 298.1270 -183349.7100 -149120.0563 298.1140 89.2357 128.9019 556824.0590 14.6467 14.7020 PRESSURE: 128800 75.9626 -211.79 -40.2762 -127.035 165.075 -63.1481 39.5673 -121.931 117.341 GPRESSURE: 128800 115.692 -145.515 -8.04695 -187.445 239.472 -63.1718 20.0164 -138.574 111.865 PRESSAVG: 128800 -3.56292 -102.498 -44.9339 -9.56645 -4.10276 41.9918 42.2987 -8.94233 57.9289 GPRESSAVG: 128800 -7.35326 -98.2567 -45.6811 -18.4998 -9.87679 45.2965 33.1541 -10.7813 69.0135 TIMING: 128800 CPU: 389.954, 0.00290362/step Wall: 389.954, 0.00290362/step, 0.299395 hours remaining, 206.082031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 128800 742.3766 2026.4193 1990.8100 112.6633 -206148.7048 17944.3496 113.3826 0.0000 34053.2975 -149165.4059 297.3959 -183218.7034 -149076.4403 298.6643 119.4594 155.6760 556574.2836 16.7544 17.2612 PRESSURE: 128840 -94.8648 17.4675 -130.605 71.102 54.9988 -151.617 -83.0709 -219.946 -138.69 GPRESSURE: 128840 -73.4759 41.7184 -148.502 108.142 108.911 -61.4716 -83.6592 -238.822 -109.099 PRESSAVG: 128840 -57.5728 -67.8246 -43.9779 -2.17432 3.27665 -1.867 30.4378 -52.5921 -59.9636 GPRESSAVG: 128840 -57.6033 -62.9692 -42.0455 4.59788 9.68342 2.11097 30.2876 -59.1359 -65.7297 TIMING: 128840 CPU: 390.07, 0.00290446/step Wall: 390.07, 0.00290446/step, 0.299449 hours remaining, 206.082031 MB of memory in use. ENERGY: 128840 736.9119 2024.6765 1964.3742 119.9263 -206190.5500 17806.7186 113.7540 0.0000 34257.9364 -149166.2520 299.1831 -183424.1884 -149065.4139 299.1495 -59.5187 -24.5544 558008.7891 -38.0866 -37.8832 PRESSURE: 128880 -10.7984 -57.9975 16.4658 -5.21517 132.122 -69.0683 28.1026 -146.455 -192.999 GPRESSURE: 128880 -23.8153 -209.712 87.5128 128.954 216.906 -111.311 -38.6494 -115.348 -149.851 PRESSAVG: 128880 -20.7935 48.384 -116.768 102.16 72.9058 73.2638 -110.356 -5.19658 -165.843 GPRESSAVG: 128880 -22.5874 34.6121 -121.605 105.68 71.2338 59.9725 -106.928 -0.619961 -162.526 TIMING: 128880 CPU: 390.186, 0.00290884/step Wall: 390.186, 0.00290884/step, 0.299869 hours remaining, 206.082031 MB of memory in use. ENERGY: 128880 700.5641 2044.3770 1981.9583 116.8890 -206322.0569 17907.8783 109.8732 0.0000 34301.2301 -149159.2870 299.5612 -183460.5170 -149059.6995 299.2861 -23.8920 14.4134 557969.5522 -37.9102 -37.9598 PRESSURE: 128920 -48.3536 62.277 -15.2259 79.9679 12.0499 171.928 -65.8654 110.424 103.537 GPRESSURE: 128920 -53.4083 151.622 26.66 17.6348 43.9804 138.495 -156.389 135.507 162.868 PRESSAVG: 128920 -20.507 -104.419 2.6519 -67.0271 46.7458 35.5776 -14.3909 -26.0889 30.8441 GPRESSAVG: 128920 -20.8525 -96.975 1.20993 -76.1296 50.0816 35.9618 -18.2372 -20.1311 26.5966 TIMING: 128920 CPU: 390.303, 0.00291646/step Wall: 390.303, 0.00291646/step, 0.300622 hours remaining, 206.082031 MB of memory in use. ENERGY: 128920 707.3210 2061.3118 1979.4338 104.0811 -206211.3155 17752.5132 113.6069 0.0000 34347.4456 -149145.6022 299.9648 -183493.0478 -149046.8700 299.6269 22.4110 51.1466 558332.0190 19.0277 18.6085 PRESSURE: 128960 -50.8946 60.794 -234.425 -20.9184 255.173 -20.7791 -236.744 -65.8155 -4.79355 GPRESSURE: 128960 6.29871 36.1788 -160.018 -63.6634 276.303 -16.585 -207.587 -107.946 17.6489 PRESSAVG: 128960 -14.7349 -35.6123 -178.824 -63.4486 51.7085 9.62148 -203.599 -44.5159 -64.3683 GPRESSAVG: 128960 -11.7382 -32.6354 -174.352 -69.9231 45.9523 20.8972 -197.187 -52.8623 -62.2489 TIMING: 128960 CPU: 390.418, 0.00288018/step Wall: 390.418, 0.00288018/step, 0.29685 hours remaining, 206.082031 MB of memory in use. ENERGY: 128960 729.3081 2042.9879 1981.9223 100.5534 -206309.4802 17901.5775 119.3107 0.0000 34311.9338 -149121.8864 299.6547 -183433.8202 -149027.7511 299.3089 66.4949 100.0834 558902.7063 -9.1316 -9.3449 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 129000 148.949 172.296 -176.384 0.700394 110.429 22.1474 -144.491 23.4441 133.877 GPRESSURE: 129000 220.31 182.349 -108.543 19.4904 147.701 -7.75469 -182.129 100.78 118.533 PRESSAVG: 129000 -104.791 51.1857 -88.0867 -85.227 130.038 66.4281 -85.0024 28.7165 -68.4394 GPRESSAVG: 129000 -106.477 49.6297 -99.3191 -80.2577 132.018 65.848 -82.4295 32.025 -68.4691 TIMING: 129000 CPU: 390.683, 0.00661651/step Wall: 390.683, 0.00661651/step, 0.681868 hours remaining, 206.207031 MB of memory in use. ENERGY: 129000 724.4400 2093.5172 2004.1064 110.9334 -206288.5869 18027.7115 116.3711 0.0000 34054.6464 -149156.8610 297.4077 -183211.5074 -149059.5902 298.3283 131.0847 162.1810 558695.3068 -14.3976 -14.3092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 PRESSURE: 129040 5.08777 -59.3558 -90.5487 -201.986 194.201 96.3192 -16.6612 172.382 -330.228 GPRESSURE: 129040 50.7676 -108.055 -65.8374 -187.128 225.104 83.3231 7.27579 97.3057 -305.453 PRESSAVG: 129040 70.8432 132.678 -111.16 -22.3251 30.7859 33.512 -48.5711 87.5706 -196.794 GPRESSAVG: 129040 73.3313 132.937 -106.245 -20.2238 27.9942 41.364 -52.5862 80.6824 -197.326 TIMING: 129040 CPU: 390.853, 0.00424255/step Wall: 390.853, 0.00424255/step, 0.437171 hours remaining, 206.207031 MB of memory in use. ENERGY: 129040 707.7316 2040.6766 1957.0265 125.7100 -206354.6565 17923.1278 109.2310 0.0000 34345.2426 -149145.9105 299.9455 -183491.1530 -149048.7806 298.7742 -43.6463 -9.8605 559156.4360 -31.7217 -32.0001 PRESSURE: 129080 85.1624 25.4333 26.2216 -15.997 -79.6479 59.745 41.6332 98.3764 -115.996 GPRESSURE: 129080 110.28 43.3696 29.7675 -89.5214 -56.5448 72.2361 5.56706 154.099 -56.9767 PRESSAVG: 129080 -20.3778 -72.6476 -47.4836 -175.141 84.4745 38.8932 2.93893 105.341 -120.442 GPRESSAVG: 129080 -18.2365 -75.2008 -41.1364 -188.17 88.0825 21.8158 4.93878 117.313 -127.273 TIMING: 129080 CPU: 390.969, 0.00290416/step Wall: 390.969, 0.00290416/step, 0.299225 hours remaining, 206.207031 MB of memory in use. ENERGY: 129080 730.2156 2030.8395 1980.4097 108.2090 -206458.9443 18016.5499 108.9966 0.0000 34297.9552 -149185.7688 299.5326 -183483.7240 -149088.3461 298.6821 -36.8273 -1.0804 557837.1031 -18.7819 -19.1423 PRESSURE: 129120 -42.2898 -157.259 61.4625 -83.0436 -28.2465 82.3215 60.3295 -30.4314 -301.019 GPRESSURE: 129120 31.7793 -83.7597 97.6517 -149.761 -37.7506 73.941 -4.77144 25.7605 -256.115 PRESSAVG: 129120 42.643 -65.4186 11.1864 -32.2703 -8.86298 37.6213 25.3388 -6.85439 -43.5981 GPRESSAVG: 129120 44.9088 -67.9502 9.67048 -14.0306 -15.2151 51.1352 20.5601 -13.4973 -41.1779 TIMING: 129120 CPU: 391.085, 0.002899/step Wall: 391.085, 0.002899/step, 0.298662 hours remaining, 206.207031 MB of memory in use. ENERGY: 129120 729.4141 2021.1065 2014.0747 128.5158 -206160.2320 17829.5283 122.6596 0.0000 34121.8203 -149193.1129 297.9943 -183314.9331 -149096.3012 298.9840 -123.8516 -87.3619 557469.9134 -3.2727 -3.8281 PRESSURE: 129160 -315.979 -107.902 -62.5498 -24.0548 -74.3276 6.75058 -166.932 -182.255 -166.355 GPRESSURE: 129160 -258.15 -161.103 -75.2458 36.3173 -66.1119 1.06962 -225.495 -190.336 -124.48 PRESSAVG: 129160 -1.46651 -181.738 88.8901 -101.296 85.0601 203.146 37.5812 43.3148 28.7655 GPRESSAVG: 129160 -13.1131 -184.92 82.98 -93.8792 97.1284 190.585 42.3596 42.8759 28.1222 TIMING: 129160 CPU: 391.2, 0.00288453/step Wall: 391.2, 0.00288453/step, 0.297139 hours remaining, 206.207031 MB of memory in use. ENERGY: 129160 716.4174 2015.8624 1968.6198 107.0341 -206190.6627 17929.3605 129.7372 0.0000 34157.9145 -149165.7167 298.3096 -183323.6313 -149070.1417 299.1425 -185.5540 -149.5807 558005.6459 37.4530 37.3791 PRESSURE: 129200 22.4908 -211.191 82.6621 -124.16 -14.1368 329.982 29.3248 197.312 -52.6834 GPRESSURE: 129200 16.1752 -111.635 145.681 -83.3848 26.6079 355.031 1.27059 262.532 13.1055 PRESSAVG: 129200 -92.9112 -70.5315 81.7786 16.394 62.4562 169.903 -20.9554 17.1639 37.5697 GPRESSAVG: 129200 -85.0608 -59.303 85.5128 4.69191 54.7374 176.538 -25.4958 16.6084 38.442 TIMING: 129200 CPU: 391.316, 0.00288977/step Wall: 391.316, 0.00288977/step, 0.297646 hours remaining, 206.207031 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: 129200 739.5389 2069.9753 1979.8532 106.5952 -206453.2839 17960.2281 116.1866 0.0000 34401.2426 -149079.6640 300.4346 -183480.9066 -148976.9788 299.2380 -14.7765 18.6295 557484.0019 2.3715 2.7062 PRESSURE: 129240 -11.2611 61.4217 -8.30571 136.917 -143.023 95.2273 3.02259 43.8582 52.744 GPRESSURE: 129240 42.2749 41.6479 -45.4738 125.818 -120.939 -4.12203 43.1393 150.812 64.1762 PRESSAVG: 129240 -30.3844 16.2948 -81.6503 107.365 -8.96745 116.087 -89.3803 19.4383 -10.193 GPRESSAVG: 129240 -30.8099 10.6016 -74.4838 104.393 -11.8874 120.787 -92.0284 12.6392 -7.51122 TIMING: 129240 CPU: 391.43, 0.00286635/step Wall: 391.43, 0.00286635/step, 0.295202 hours remaining, 206.207031 MB of memory in use. ENERGY: 129240 757.7972 2045.6583 2000.6111 118.5089 -206011.7554 17807.3599 116.5624 0.0000 34087.5497 -149077.7080 297.6950 -183165.2577 -148981.9344 299.4903 -33.8466 -4.8294 557453.9672 -16.5149 -16.7362 PRESSURE: 129280 -186.637 -220.171 -20.0628 -189.631 -211.189 69.1839 -28.0491 89.8797 -19.4603 GPRESSURE: 129280 -124.464 -150.58 -28.912 -242.198 -220.515 100.189 -2.0893 96.6127 40.3767 PRESSAVG: 129280 -15.7232 -95.6063 -13.2764 -37.8526 -40.212 27.5721 -9.15514 27.4032 -25.4634 GPRESSAVG: 129280 -12.4755 -91.2898 -14.6078 -27.456 -40.1854 28.0358 0.501623 34.5479 -27.8362 TIMING: 129280 CPU: 391.546, 0.00289912/step Wall: 391.546, 0.00289913/step, 0.298546 hours remaining, 206.207031 MB of memory in use. ENERGY: 129280 726.1866 2032.2045 1975.8629 121.7606 -205898.2474 17504.6306 115.0585 0.0000 34239.5909 -149182.9528 299.0229 -183422.5437 -149085.2076 298.4268 -139.0955 -101.5338 558297.8311 -27.1329 -26.8324 PRESSURE: 129320 -321.243 61.3002 -15.9925 27.874 -231.183 -90.1896 -128.376 -23.5152 -242.951 GPRESSURE: 129320 -272.835 50.8309 -41.101 -65.051 -194.745 -50.9379 -87.4185 -55.1812 -230.599 PRESSAVG: 129320 56.2251 -92.4078 -0.69622 -93.665 -74.1092 -4.62879 -43.5787 40.6686 -3.73981 GPRESSAVG: 129320 61.9458 -90.7365 -0.375521 -95.733 -73.1612 -19.2613 -41.4364 48.5962 -10.1454 TIMING: 129320 CPU: 391.663, 0.00290786/step Wall: 391.663, 0.00290786/step, 0.299413 hours remaining, 206.207031 MB of memory in use. ENERGY: 129320 694.3543 2120.9505 1979.3670 112.8902 -206015.3022 17432.9947 113.5967 0.0000 34385.8362 -149175.3126 300.3001 -183561.1488 -149079.1726 299.9078 -265.1257 -232.7262 558758.7496 -7.2080 -7.1203 PRESSURE: 129360 -45.6047 -51.3973 51.5891 -36.3873 -93.6744 -124.112 -61.1067 -49.194 -22.1478 GPRESSURE: 129360 -17.6096 17.2496 47.5415 21.8062 -82.4005 -160.394 -45.5013 24.6203 41.8413 PRESSAVG: 129360 -15.8967 66.5289 130.839 50.5746 -17.059 -39.8226 -6.16628 43.877 54.4865 GPRESSAVG: 129360 -24.7115 70.6728 139.812 50.7 -14.3024 -40.6187 -23.2554 41.8055 59.43 TIMING: 129360 CPU: 391.78, 0.0029297/step Wall: 391.78, 0.0029297/step, 0.301629 hours remaining, 206.207031 MB of memory in use. ENERGY: 129360 721.3069 2047.2494 1988.6772 119.1263 -206038.6469 17827.0158 123.3655 0.0000 33990.0422 -149221.8636 296.8435 -183211.9058 -149129.2282 298.8953 -53.8089 -19.3896 559027.9963 7.1769 6.8054 PRESSURE: 129400 112.645 -16.4421 -0.596325 -20.5414 122.736 84.6171 -55.1633 89.7678 -157.778 GPRESSURE: 129400 67.0818 20.1915 46.3828 -5.47528 197.667 41.0614 -129.229 68.6772 -95.1311 PRESSAVG: 129400 -0.0580851 32.7223 54.6136 36.7337 -16.3234 -58.4974 -37.0159 -21.9264 -3.94513 GPRESSAVG: 129400 -2.24427 26.6943 46.1631 28.6131 -18.3504 -49.4458 -22.4132 -22.7476 -0.0911662 TIMING: 129400 CPU: 391.898, 0.00295233/step Wall: 391.898, 0.00295232/step, 0.303925 hours remaining, 206.207031 MB of memory in use. ENERGY: 129400 731.7160 2059.9316 1957.1578 124.2241 -206588.9895 18223.8481 115.4553 0.0000 34118.4978 -149258.1587 297.9653 -183376.6566 -149158.2264 297.6413 25.8678 56.5393 558630.8440 -6.7756 -6.8953 PRESSURE: 129440 -129.485 -7.16365 -130.764 -2.00814 47.8016 -3.72207 -145.657 -66.5783 15.5048 GPRESSURE: 129440 -105.711 86.2313 -33.9375 -38.1895 80.9611 -120.814 -245.899 45.7813 48.0221 PRESSAVG: 129440 -111.541 5.35989 18.3422 -0.204492 12.2563 109.248 -8.89447 76.5949 111.438 GPRESSAVG: 129440 -111.757 14.1387 25.7875 -4.32734 11.4941 106.861 -16.4746 76.5015 111.3 TIMING: 129440 CPU: 392.014, 0.00291163/step Wall: 392.014, 0.00291163/step, 0.299704 hours remaining, 206.207031 MB of memory in use. ENERGY: 129440 744.5481 2079.7032 1980.4088 118.9426 -206363.8943 17950.3525 110.9421 0.0000 34163.2318 -149215.7653 298.3560 -183378.9970 -149119.4400 298.6882 -22.0595 7.7574 558033.7296 4.0511 3.6789 PRESSURE: 129480 30.7638 40.2143 -56.8402 72.6969 -103.973 -56.5654 -20.0633 -66.5305 125.625 GPRESSURE: 129480 74.5316 44.3976 -59.197 3.94443 -89.5275 -71.9231 4.24038 -67.35 174.815 PRESSAVG: 129480 -53.4229 32.2395 -29.5961 52.7054 6.11753 -17.4166 -11.9149 -57.3278 63.6417 GPRESSAVG: 129480 -59.0829 16.4404 -35.0085 61.1292 13.7005 -16.9157 -14.6283 -54.7697 61.3238 TIMING: 129480 CPU: 392.131, 0.00290564/step Wall: 392.131, 0.00290564/step, 0.299055 hours remaining, 206.207031 MB of memory in use. ENERGY: 129480 748.3539 1996.5356 1969.7813 114.4434 -206485.9999 18005.6415 113.8769 0.0000 34295.8856 -149241.4817 299.5145 -183537.3672 -149143.0150 298.6522 17.4717 53.2731 557936.2241 5.4455 5.3138 PRESSURE: 129520 -177.991 85.8796 -2.38784 99.7677 75.6523 -1.52958 83.146 -14.6833 -487.109 GPRESSURE: 129520 -139.344 51.8258 -79.4096 229.9 121.181 -29.4075 -0.370502 55.132 -479.755 PRESSAVG: 129520 -21.7661 29.3452 -51.5107 52.4061 -30.3955 -105.364 -6.81444 -110.51 31.5054 GPRESSAVG: 129520 -16.6833 31.805 -62.5618 61.2921 -34.2345 -110.42 -6.96335 -115.556 29.6926 TIMING: 129520 CPU: 392.247, 0.00291199/step Wall: 392.247, 0.00291199/step, 0.299677 hours remaining, 206.207031 MB of memory in use. ENERGY: 129520 741.5840 2033.1921 1962.0333 121.9746 -206286.0007 17773.9609 118.0575 0.0000 34261.1655 -149274.0328 299.2113 -183535.1982 -149183.2992 299.0603 -196.4826 -165.9725 558041.7575 -6.8854 -7.0751 PRESSURE: 129560 93.2682 49.273 -51.345 62.6396 40.0765 42.5787 106.147 -31.8296 -220.252 GPRESSURE: 129560 121.268 113.777 -37.3049 -11.3351 59.7346 23.608 120.761 23.6841 -155.842 PRESSAVG: 129560 -46.3723 6.27846 -92.174 20.9649 -96.9782 65.2787 29.1299 12.0905 -92.4114 GPRESSAVG: 129560 -42.7945 5.78629 -82.8219 13.6161 -102.373 61.7977 31.5987 18.8795 -89.1543 TIMING: 129560 CPU: 392.364, 0.00291939/step Wall: 392.364, 0.00291939/step, 0.300406 hours remaining, 206.207031 MB of memory in use. ENERGY: 129560 706.3859 2010.9174 1972.4044 111.1379 -206272.6232 17993.9646 119.9185 0.0000 34068.4872 -149289.4074 297.5286 -183357.8946 -149196.5591 298.4947 -28.9691 8.3868 557571.1135 -78.5873 -78.1073 PRESSURE: 129600 93.6825 95.8304 -64.1902 112.733 97.147 2.12104 110.521 18.7992 -51.1504 GPRESSURE: 129600 105.059 29.6755 -60.0061 137.428 137.768 -10.6931 127.374 77.2397 -2.20742 PRESSAVG: 129600 121.56 -49.4812 -83.9629 -35.954 54.608 63.6795 98.9143 23.0635 -76.2103 GPRESSAVG: 129600 126.835 -49.6942 -93.993 -35.4813 53.9987 75.7736 108.033 12.8041 -81.062 TIMING: 129600 CPU: 392.481, 0.00292136/step Wall: 392.481, 0.00292136/step, 0.300576 hours remaining, 206.207031 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: 129600 728.1961 2046.3258 1985.5250 103.5381 -206419.6557 18218.6492 120.5603 0.0000 34005.6292 -149211.2321 296.9796 -183216.8613 -149112.5967 297.9070 46.5597 80.2066 556182.5721 33.3194 33.2571 PRESSURE: 129640 104.314 78.4443 -34.3385 42.5405 137.977 -230.018 77.2938 -88.8177 145.483 GPRESSURE: 129640 170.061 114.413 -46.6358 -12.3883 150.693 -291.356 95.4542 -36.6031 173.547 PRESSAVG: 129640 129.16 69.8378 -61.9855 61.0183 48.7089 -130.051 92.7763 -53.081 -76.9881 GPRESSAVG: 129640 122.054 78.6609 -64.0363 65.0503 49.7246 -139.01 87.9434 -43.7617 -71.6595 TIMING: 129640 CPU: 392.6, 0.00297622/step Wall: 392.6, 0.00297622/step, 0.306187 hours remaining, 206.207031 MB of memory in use. ENERGY: 129640 749.0373 2050.9520 1955.7703 123.0621 -206417.4575 17999.0878 126.7448 0.0000 34305.9204 -149106.8828 299.6021 -183412.8033 -149012.6575 298.8083 129.2580 164.7668 555439.7084 33.6268 33.3730 PRESSURE: 129680 -61.524 135.71 275.752 107.534 -32.3259 -23.9247 300.935 158.187 -161.86 GPRESSURE: 129680 0.951324 131.45 333.011 94.1796 -15.8033 -21.7205 282.42 221.214 -138.232 PRESSAVG: 129680 33.6589 103.462 34.9522 68.1571 -35.0001 -149.018 95.2091 31.4495 -35.9124 GPRESSAVG: 129680 35.2178 98.9828 43.0785 61.6189 -31.1912 -139.949 103.827 33.9115 -40.2276 TIMING: 129680 CPU: 392.717, 0.00292229/step Wall: 392.717, 0.00292229/step, 0.300606 hours remaining, 206.207031 MB of memory in use. ENERGY: 129680 727.4942 1980.8065 1974.6223 111.5530 -205730.0346 17508.8246 129.4658 0.0000 34238.4144 -149058.8536 299.0126 -183297.2680 -148960.0467 299.2136 -85.2365 -51.0280 556346.0831 -12.4179 -12.0670 PRESSURE: 129720 77.8402 -8.98692 60.2547 -1.32371 131.898 1.86626 3.54505 124.377 178.643 GPRESSURE: 129720 114.347 23.2853 57.4317 -48.6653 211.738 -55.7253 -14.0982 120.594 162.432 PRESSAVG: 129720 39.5506 11.5192 47.68 -1.45341 -31.4167 53.2888 21.0589 206.477 6.23052 GPRESSAVG: 129720 34.6385 9.20012 53.2602 -0.385667 -28.7735 54.1978 12.6669 189.044 7.70889 TIMING: 129720 CPU: 392.834, 0.00292091/step Wall: 392.834, 0.0029209/step, 0.300431 hours remaining, 206.207031 MB of memory in use. ENERGY: 129720 712.6255 2016.7123 2013.5982 115.2532 -206226.0758 17933.3698 117.6091 0.0000 34352.0212 -148964.8866 300.0047 -183316.9078 -148870.5472 299.3064 129.4603 162.8387 555382.7058 4.7881 4.5246 PRESSURE: 129760 -43.4869 123.804 101.073 127.956 206.067 124.685 96.9046 216.629 -24.0544 GPRESSURE: 129760 4.4623 142.946 29.4356 135.605 227.544 85.8364 187.225 214.071 14.2662 PRESSAVG: 129760 1.43037 49.5664 44.7825 64.7846 178.634 -30.0269 27.0181 67.4867 -211.567 GPRESSAVG: 129760 6.70169 43.9535 26.6923 63.9809 171.901 -42.0205 34.8214 76.699 -209.758 TIMING: 129760 CPU: 392.949, 0.00287553/step Wall: 392.949, 0.00287553/step, 0.295732 hours remaining, 206.207031 MB of memory in use. ENERGY: 129760 734.9113 2038.4261 2000.8860 119.7218 -206201.8674 17964.0477 118.0620 0.0000 34227.0520 -148998.7604 298.9134 -183225.8125 -148913.1281 299.6203 46.1752 82.0909 555740.5498 -10.5008 -10.3850 PRESSURE: 129800 73.3784 -119.499 168.411 -86.1995 -16.081 51.5597 120.106 132.992 174.781 GPRESSURE: 129800 105.472 -134.19 154.618 -104.756 39.5314 118.496 118.118 122.182 190.909 PRESSAVG: 129800 -3.90783 27.3283 72.2233 45.1658 106.621 73.6172 41.0277 166.232 -102.646 GPRESSAVG: 129800 0.375382 32.4862 81.3727 42.2993 109.445 87.2434 33.5257 165.96 -109.067 TIMING: 129800 CPU: 393.065, 0.00291299/step Wall: 393.065, 0.00291299/step, 0.299553 hours remaining, 206.207031 MB of memory in use. ENERGY: 129800 728.1603 2083.4611 1990.6047 107.4228 -205975.2928 17758.4495 116.7670 0.0000 34200.2448 -148990.1827 298.6792 -183190.4275 -148896.2390 298.8809 77.3594 111.9709 556508.3979 0.0225 0.2511 PRESSURE: 129840 -297.974 -63.0286 6.48537 -3.63969 92.037 -26.4371 17.0004 -9.10289 90.3885 GPRESSURE: 129840 -256.382 -61.6273 -52.8072 -6.6138 116.791 -12.7773 46.4963 25.0095 129.047 PRESSAVG: 129840 -126.709 -73.083 43.9057 -21.3948 73.9188 -7.98901 15.1726 46.2392 137.858 GPRESSAVG: 129840 -133.217 -69.681 48.0979 -20.2639 72.7825 -9.22685 22.7783 49.8707 145.23 TIMING: 129840 CPU: 393.183, 0.00295472/step Wall: 393.183, 0.00295473/step, 0.303812 hours remaining, 206.207031 MB of memory in use. ENERGY: 129840 735.6469 2073.7091 1982.8401 110.1017 -205902.8364 17583.9618 116.7817 0.0000 34274.8622 -149024.9329 299.3309 -183299.7951 -148925.8303 298.1597 -38.5161 -3.5147 557266.1187 28.3559 28.2651 PRESSURE: 129880 -267.737 -20.7401 132.631 -11.6126 -180.667 103.132 233.163 -7.2385 -50.9038 GPRESSURE: 129880 -218.027 -70.283 182.928 38.1245 -115.552 70.3159 192.394 -9.49363 -59.3424 PRESSAVG: 129880 -73.223 -80.5292 -82.1872 -38.3404 -103.134 22.8325 -7.34915 -38.6475 49.6318 GPRESSAVG: 129880 -73.4638 -78.6062 -84.7904 -44.6339 -101.299 19.7237 -14.4671 -44.9046 46.9162 TIMING: 129880 CPU: 393.301, 0.00293708/step Wall: 393.301, 0.00293708/step, 0.301964 hours remaining, 206.207031 MB of memory in use. ENERGY: 129880 734.4340 2057.3258 1990.8139 116.2924 -205697.8625 17486.0410 113.5786 0.0000 34185.5851 -149013.7918 298.5512 -183199.3769 -148922.0916 299.3626 -166.4359 -130.9737 558741.1497 -42.2416 -42.6156 PRESSURE: 129920 -186.642 -35.9164 -258.894 -67.2211 49.2282 -160.127 -152.83 -268.316 67.6858 GPRESSURE: 129920 -166.618 22.3497 -210.548 -11.5853 87.1267 -171.901 -143.897 -195.83 127.028 PRESSAVG: 129920 -61.4011 -51.9526 -77.5484 -72.9203 110.193 101.974 7.23542 -18.6903 -29.595 GPRESSAVG: 129920 -57.8105 -63.26 -74.2205 -60.994 106.962 97.6824 4.95171 -16.9521 -29.5483 TIMING: 129920 CPU: 393.417, 0.00291437/step Wall: 393.417, 0.00291437/step, 0.299597 hours remaining, 206.207031 MB of memory in use. ENERGY: 129920 758.7814 2072.7375 1981.5852 124.5469 -206167.1845 17797.9851 115.8127 0.0000 34292.7469 -149022.9889 299.4871 -183315.7357 -148921.7271 298.7177 -23.2428 15.8455 557868.5311 6.3988 6.5344 PRESSURE: 129960 -62.6129 -157.782 -185.042 -122.49 134.857 -31.1279 -5.32559 -57.1354 -111.939 GPRESSURE: 129960 -18.2809 -94.307 -168.776 -136.606 160.555 -4.78428 -25.1313 -10.0154 -99.3644 PRESSAVG: 129960 -197.048 -152.11 -163.839 -145.824 44.4614 -70.6217 -9.09045 -121.109 42.9783 GPRESSAVG: 129960 -199.007 -150.882 -153.522 -151.984 47.0098 -63.9928 -10.8719 -120.283 40.7571 TIMING: 129960 CPU: 393.533, 0.00290224/step Wall: 393.533, 0.00290224/step, 0.298318 hours remaining, 206.207031 MB of memory in use. ENERGY: 129960 747.3017 2063.2195 1974.7995 123.4771 -206040.3285 17638.7653 112.6474 0.0000 34405.7180 -148974.4001 300.4737 -183380.1180 -148871.0783 299.8000 -13.2315 14.3031 557513.8379 -36.5359 -37.0799 PRESSURE: 130000 -184.587 19.6644 -266.551 60.6769 -146.268 66.2938 -61.7608 75.8171 -249.15 GPRESSURE: 130000 -163.598 -14.9891 -221.92 108.152 -126.019 125.12 -37.9011 87.9529 -188.293 PRESSAVG: 130000 -112.585 -107.187 -193.447 -67.8892 2.33949 -4.63051 12.2154 -23.7064 -17.4237 GPRESSAVG: 130000 -113.078 -110.633 -203.97 -60.0724 3.44265 -6.34777 10.1839 -23.0052 -16.3195 TIMING: 130000 CPU: 393.649, 0.00289136/step Wall: 393.649, 0.00289136/step, 0.297167 hours remaining, 206.207031 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: 130000 728.3861 2056.7995 1982.7335 127.0574 -205778.1784 17636.6753 114.3751 0.0000 34130.1484 -149002.0030 298.0671 -183132.1514 -148909.7728 299.5334 -193.3350 -159.3031 558704.5025 -42.5565 -41.9850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130040 -47.1616 177.7 -52.8885 170.577 -77.9079 69.9041 46.6322 58.7185 -158.448 GPRESSURE: 130040 -60.2204 199.578 -138.812 189.489 -63.0388 10.6123 49.7539 36.4133 -65.1596 PRESSAVG: 130040 -24.4915 70.3154 -114.908 97.9922 10.1814 66.4775 32.5193 60.9249 -106.121 GPRESSAVG: 130040 -28.6161 74.6675 -122.62 94.6086 11.7298 66.1788 45.6727 58.1982 -103.83 TIMING: 130040 CPU: 393.908, 0.00646998/step Wall: 393.908, 0.00646998/step, 0.664898 hours remaining, 206.207031 MB of memory in use. ENERGY: 130040 757.2290 2054.6313 1965.3134 103.9874 -205948.8787 17786.3984 112.0567 0.0000 34154.7392 -149014.5233 298.2818 -183169.2626 -148920.9261 298.9871 -94.5058 -62.8063 558283.0080 -40.1438 -40.2386 PRESSURE: 130080 -153.547 -127.348 -62.7599 -107 -61.2451 226.161 49.5633 183.933 14.7755 GPRESSURE: 130080 -96.6029 -125.595 -47.6631 -46.5494 -54.1629 158.399 11.1514 159.683 42.3707 PRESSAVG: 130080 -7.68016 19.4265 -91.4957 14.7811 -112.991 167.653 16.2905 145.719 212.141 GPRESSAVG: 130080 -0.00580596 27.7948 -88.3797 16.2283 -116.106 157.147 3.54334 155.876 207.851 TIMING: 130080 CPU: 394.024, 0.00291043/step Wall: 394.024, 0.00291043/step, 0.299063 hours remaining, 206.207031 MB of memory in use. ENERGY: 130080 751.8370 2062.7952 1984.0550 98.1346 -206156.0877 17820.3976 107.8211 0.0000 34342.4752 -148988.5720 299.9214 -183331.0472 -148889.7536 299.4593 -66.6722 -36.1317 557446.5672 30.4898 30.5798 PRESSURE: 130120 -138.831 -16.0011 -176.506 22.3342 -176.003 84.2766 -137.527 55.2412 -249.169 GPRESSURE: 130120 -51.3943 -15.1694 -142.907 20.6204 -164.489 124.744 -249.08 27.4581 -246.609 PRESSAVG: 130120 7.28857 9.71228 -158.233 24.7232 31.8352 130.005 -90.9982 105.354 -168.448 GPRESSAVG: 130120 2.85406 4.38626 -152.8 25.9197 29.0633 139.251 -86.899 100.161 -161.77 TIMING: 130120 CPU: 394.141, 0.00292333/step Wall: 394.141, 0.00292333/step, 0.300356 hours remaining, 206.207031 MB of memory in use. ENERGY: 130120 724.4362 2052.5695 1982.5800 119.6813 -205999.5974 17628.3145 120.1996 0.0000 34344.0238 -149027.7926 299.9349 -183371.8163 -148925.5517 298.5352 -188.0011 -154.1642 558458.1456 -43.1082 -43.2842 PRESSURE: 130160 126.601 -87.1631 -42.215 -65.689 320.637 23.977 -13.3895 31.171 248.896 GPRESSURE: 130160 174.635 -24.7613 -71.9823 -44.2526 367.242 -20.3872 5.51816 17.455 251.77 PRESSAVG: 130160 -51.7952 -97.0553 -91.0224 -50.6364 -2.37484 83.5825 -40.8398 70.8218 57.9452 GPRESSAVG: 130160 -53.2916 -94.0553 -91.7862 -54.2562 2.00941 82.5753 -36.8007 65.6812 54.518 TIMING: 130160 CPU: 394.258, 0.00292181/step Wall: 394.258, 0.00292181/step, 0.300168 hours remaining, 206.207031 MB of memory in use. ENERGY: 130160 720.9682 2082.2326 1966.5998 102.5868 -206519.3486 18157.1344 110.6002 0.0000 34172.4747 -149206.7519 298.4367 -183379.2266 -149106.3824 298.4073 232.0450 264.5492 556539.2763 1.2584 1.0786 PRESSURE: 130200 4.09411 39.1308 58.2532 75.466 110.65 -66.7064 -7.62343 -97.296 -6.59048 GPRESSURE: 130200 69.4092 -21.5019 133.051 88.797 117.088 -39.4941 -103.801 -116.124 29.2977 PRESSAVG: 130200 9.34807 -29.6124 -16.232 -12.1814 83.3134 78.77 -41.0123 83.4114 -21.718 GPRESSAVG: 130200 8.97195 -37.2521 -21.02 -17.2225 82.7034 89.0396 -42.4298 80.7184 -20.9176 TIMING: 130200 CPU: 394.376, 0.00293997/step Wall: 394.376, 0.00293997/step, 0.302 hours remaining, 206.207031 MB of memory in use. ENERGY: 130200 711.1950 2016.2758 1981.8219 105.7660 -206347.2346 18035.9283 115.5619 0.0000 34208.8425 -149171.8433 298.7543 -183380.6858 -149076.3655 298.9224 36.0512 71.9317 557663.0732 23.6478 23.5859 PRESSURE: 130240 26.0857 26.1864 22.1414 68.9777 -159.523 126.892 -83.6316 38.7876 -1.57029 GPRESSURE: 130240 90.0128 44.3845 77.4439 -30.2298 -103.129 147.864 -194.224 54.3719 -26.4601 PRESSAVG: 130240 30.976 12.7081 16.7608 54.6069 0.894877 30.8709 -68.2038 -38.3124 -5.91015 GPRESSAVG: 130240 39.1867 18.9343 26.4005 51.7802 -0.109579 23.8688 -74.5852 -32.7503 -12.703 TIMING: 130240 CPU: 394.493, 0.00293576/step Wall: 394.493, 0.00293576/step, 0.301535 hours remaining, 206.207031 MB of memory in use. ENERGY: 130240 712.0435 2011.3959 1975.5308 105.0623 -206256.5204 17845.1901 118.9281 0.0000 34354.2063 -149134.1634 300.0238 -183488.3696 -149034.8246 298.7467 -45.0027 -13.1920 557434.9458 8.6536 8.7914 PRESSURE: 130280 116.063 38.0594 76.2802 43.5601 121.746 54.2396 33.2026 -83.4499 -2.82139 GPRESSURE: 130280 131.46 31.8149 -26.9362 20.1391 129.678 92.9193 35.3563 -79.7791 76.5344 PRESSAVG: 130280 34.3877 -53.0843 85.5642 -29.4442 96.1863 154.838 22.5864 32.7971 -12.7291 GPRESSAVG: 130280 31.3189 -64.8105 75.047 -19.8128 94.0928 147.054 28.0922 37.3041 -6.59069 TIMING: 130280 CPU: 394.608, 0.00287072/step Wall: 394.608, 0.00287072/step, 0.294823 hours remaining, 206.207031 MB of memory in use. ENERGY: 130280 708.3024 2048.1964 1980.2419 107.7653 -206257.2371 17996.3249 109.4095 0.0000 34190.6847 -149116.3121 298.5958 -183306.9968 -149017.0315 299.4268 78.3291 112.5576 557710.7385 39.2816 39.6070 PRESSURE: 130320 -255.27 105.537 87.5987 137.035 -165.11 -19.2304 129.19 -73.9364 104.971 GPRESSURE: 130320 -168.509 160.718 164.948 83.3301 -132.87 -18.1059 78.7858 -92.4589 84.7689 PRESSAVG: 130320 64.9969 -3.02511 90.5005 9.39492 -83.1549 77.1452 76.7138 -6.4296 -102.813 GPRESSAVG: 130320 59.5589 11.9875 86.7489 4.94354 -78.1261 68.5208 76.1827 -5.82118 -103.491 TIMING: 130320 CPU: 394.723, 0.00288627/step Wall: 394.723, 0.00288627/step, 0.296387 hours remaining, 206.207031 MB of memory in use. ENERGY: 130320 702.8759 2078.0855 1977.6701 109.3943 -205645.9515 17520.0868 108.4438 0.0000 34088.6693 -149060.7259 297.7048 -183149.3951 -148970.2986 298.5897 -105.1362 -72.2035 559346.8132 -40.3236 -40.6861 PRESSURE: 130360 141.446 -82.5968 -0.802782 -19.2058 111.235 -159.651 102.112 -153.061 226.317 GPRESSURE: 130360 165.348 -33.6184 67.0402 -127.859 174.197 -84.3498 79.6667 -100.299 244.994 PRESSAVG: 130360 -148.179 -40.5797 44.777 12.0363 7.3643 -35.2339 118.269 -71.1861 133.245 GPRESSAVG: 130360 -146.096 -32.6315 56.3474 11.8704 6.6983 -14.3397 118.698 -79.6034 131.956 TIMING: 130360 CPU: 394.839, 0.00289823/step Wall: 394.839, 0.00289823/step, 0.297584 hours remaining, 206.207031 MB of memory in use. ENERGY: 130360 713.2152 2099.2050 1970.8138 121.4276 -206286.1697 17935.7343 111.6500 0.0000 34202.2621 -149131.8615 298.6969 -183334.1237 -149044.9730 299.0541 159.6660 194.8464 557950.0494 -2.5230 -2.4806 PRESSURE: 130400 -179.522 51.2059 -15.1983 135.086 41.426 164.518 52.3558 128.816 91.0427 GPRESSURE: 130400 -136.943 57.5013 -30.2582 174.837 127.431 226.486 27.1189 39.5075 64.9333 PRESSAVG: 130400 -71.3074 -81.3175 34.3155 -9.05198 16.9941 -9.9273 126.637 -13.5427 77.7487 GPRESSAVG: 130400 -71.0982 -100.196 26.1727 -9.03167 18.3603 -12.9359 130.409 -14.2454 75.5379 TIMING: 130400 CPU: 394.956, 0.00292781/step Wall: 394.956, 0.00292781/step, 0.300588 hours remaining, 206.207031 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: 130400 748.6926 2021.5510 1965.0577 119.4734 -206145.9777 17697.3889 115.5408 0.0000 34431.6423 -149046.6312 300.7001 -183478.2735 -148951.1585 299.1048 -15.6845 18.4740 558047.6344 7.8118 7.6000 PRESSURE: 130440 -87.8538 58.6709 -150.767 103.372 -53.6854 100.292 -38.6284 44.9247 23.3509 GPRESSURE: 130440 -105.148 -9.1231 -156.437 58.6837 -20.5724 206.805 -24.5453 -17.7385 109.367 PRESSAVG: 130440 -97.7776 61.1001 -6.52092 133.922 44.4226 18.8861 81.6808 -25.1245 1.26989 GPRESSAVG: 130440 -95.309 60.5686 -4.85452 138.261 36.7699 30.3086 75.1318 -25.9981 7.02146 TIMING: 130440 CPU: 395.074, 0.00293943/step Wall: 395.074, 0.00293943/step, 0.301749 hours remaining, 206.207031 MB of memory in use. ENERGY: 130440 765.0023 2033.2155 1949.1535 114.2923 -205964.0561 17726.3444 115.6090 0.0000 34142.8052 -149117.6338 298.1776 -183260.4390 -149021.6815 298.8843 -39.3961 -5.4509 559096.4330 -17.3617 -17.1725 PRESSURE: 130480 -390.049 77.1765 -119.572 47.7631 -218.561 74.3853 -26.9218 12.6709 -229.867 GPRESSURE: 130480 -283.01 121.246 -156.352 114.562 -218.487 72.1496 -13.9559 27.6623 -238.394 PRESSAVG: 130480 -9.09085 -10.7076 -88.3217 -1.73042 46.5536 107.434 16.223 42.2454 55.2617 GPRESSAVG: 130480 -11.4629 -4.78858 -93.3627 -2.93578 53.6602 98.2998 21.0167 46.0492 49.8061 TIMING: 130480 CPU: 395.192, 0.00295077/step Wall: 395.192, 0.00295077/step, 0.30288 hours remaining, 206.207031 MB of memory in use. ENERGY: 130480 704.3635 2089.9298 1969.1652 115.1755 -205941.0748 17657.9641 119.3790 0.0000 34153.6869 -149131.4109 298.2726 -183285.0977 -149032.6991 298.3316 -279.4921 -246.6303 559311.6403 30.9081 30.6678 PRESSURE: 130520 0.431783 7.92042 -39.5108 -67.3892 164.307 26.9403 -33.3528 21.9864 114.125 GPRESSURE: 130520 56.914 -68.8617 -35.9228 -4.47082 200.946 -23.8331 -95.5561 64.3582 99.2913 PRESSAVG: 130520 -124.199 158.334 -112.221 99.3286 -30.1909 74.0831 -63.2534 31.5048 0.272465 GPRESSAVG: 130520 -125.518 156.612 -111.928 95.3291 -29.289 71.2069 -55.4744 35.4912 -0.413359 TIMING: 130520 CPU: 395.31, 0.00295929/step Wall: 395.31, 0.00295929/step, 0.303722 hours remaining, 206.207031 MB of memory in use. ENERGY: 130520 696.0064 2074.5840 1966.6853 118.7272 -206272.2597 17964.8887 118.4847 0.0000 34197.1705 -149135.7128 298.6524 -183332.8833 -149038.1085 298.0117 92.9543 119.0504 557469.7075 -51.3723 -51.7402 PRESSURE: 130560 -19.3943 281.303 -85.2905 231.089 -108.53 6.32541 -90.4539 131.181 -136.246 GPRESSURE: 130560 26.226 288.441 -95.9189 241.543 -96.2928 -33.7298 -105.764 132.973 -106.978 PRESSAVG: 130560 -1.3881 125.003 -74.5316 62.9154 -3.46285 23.6427 -87.0217 89.6222 74.1854 GPRESSAVG: 130560 5.75937 123.068 -70.9388 59.0261 -12.1947 19.99 -100.62 89.402 77.6366 TIMING: 130560 CPU: 395.427, 0.00292614/step Wall: 395.427, 0.00292614/step, 0.300287 hours remaining, 206.207031 MB of memory in use. ENERGY: 130560 732.1204 1983.2059 1955.5584 116.9511 -206057.6016 17729.1456 105.6709 0.0000 34302.6508 -149132.2984 299.5736 -183434.9492 -149033.3370 298.7431 -88.0570 -59.0151 557487.5261 23.1115 23.7338 PRESSURE: 130600 47.1912 43.5517 32.0564 41.3161 -234.48 -112.757 -22.7249 37.3354 5.50152 GPRESSURE: 130600 83.8554 29.8684 -75.9144 24.8548 -214.92 -38.4415 -13.5053 -22.23 49.72 PRESSAVG: 130600 97.6743 136.013 92.2659 112.551 -116.487 -187.074 67.7653 -32.5912 46.4167 GPRESSAVG: 130600 91.13 133.959 99.1419 117.213 -107.026 -174.843 68.9962 -31.367 43.0495 TIMING: 130600 CPU: 395.545, 0.00293251/step Wall: 395.545, 0.00293251/step, 0.300908 hours remaining, 206.207031 MB of memory in use. ENERGY: 130600 725.0671 2003.5971 1978.9326 117.1667 -205967.9992 17783.3189 108.6799 0.0000 34152.6590 -149098.5779 298.2637 -183251.2369 -148994.4225 298.7359 -60.5956 -27.1150 557972.1069 9.2012 9.0513 PRESSURE: 130640 -138.838 44.9704 55.7511 114.561 -120.019 18.3823 -24.9511 119.11 -53.0399 GPRESSURE: 130640 -96.7492 -25.3026 86.621 151.11 -101.64 -7.49748 -58.0484 183.817 -24.3584 PRESSAVG: 130640 30.0418 -57.7541 -6.85555 -31.5567 35.2014 -9.68776 -100.814 118.763 -78.4674 GPRESSAVG: 130640 30.1051 -53.1632 -7.51693 -34.0804 33.6499 -10.0428 -95.6673 109.813 -76.4718 TIMING: 130640 CPU: 395.662, 0.00292188/step Wall: 395.662, 0.00292187/step, 0.299784 hours remaining, 206.207031 MB of memory in use. ENERGY: 130640 758.4624 2003.9854 1966.4381 116.9893 -206030.9952 17731.7323 117.1911 0.0000 34226.1930 -149110.0036 298.9059 -183336.1965 -149009.2946 297.9994 -103.9656 -74.2492 557753.6499 -4.4081 -4.2389 PRESSURE: 130680 -145.738 -62.0673 -225.785 27.0694 95.2138 -39.3802 -249.92 -43.9084 -173.092 GPRESSURE: 130680 -39.1852 -53.0541 -219.446 -21.4875 70.592 -64.5721 -269.396 -75.2495 -153.237 PRESSAVG: 130680 93.2487 -76.0915 -33.1688 10.2801 28.7523 -6.7994 -90.509 40.2566 -120.552 GPRESSAVG: 130680 95.9387 -68.2546 -30.1519 9.76704 24.5751 -11.2286 -100.637 47.7009 -120.326 TIMING: 130680 CPU: 395.778, 0.0029056/step Wall: 395.778, 0.0029056/step, 0.298082 hours remaining, 206.207031 MB of memory in use. ENERGY: 130680 709.3607 2041.9353 1945.1498 107.1555 -206104.1085 17717.3898 112.8811 0.0000 34215.6873 -149254.5488 298.8141 -183470.2361 -149156.1951 298.5112 -74.5386 -40.6101 556895.1468 0.4830 0.0626 PRESSURE: 130720 210.151 -2.96618 -258.904 17.5954 90.2306 -60.8517 -150.138 -143.082 7.2981 GPRESSURE: 130720 245.15 20.8625 -199.894 0.153843 79.6454 -68.8942 -208.422 -103.625 99.1089 PRESSAVG: 130720 57.0762 1.0112 -205.902 61.9061 69.0896 -26.5231 -157.399 -81.163 -26.2822 GPRESSAVG: 130720 57.3666 3.13004 -210.193 65.9101 72.0719 -32.7936 -149.859 -86.1703 -27.7018 TIMING: 130720 CPU: 395.894, 0.00291298/step Wall: 395.894, 0.00291298/step, 0.298807 hours remaining, 206.207031 MB of memory in use. ENERGY: 130720 695.5642 2030.0044 1956.0226 107.7397 -206488.2810 18108.9679 116.7313 0.0000 34193.7910 -149279.4600 298.6229 -183473.2510 -149186.0697 298.7125 102.5599 141.3013 556486.2274 33.2945 33.9122 PRESSURE: 130760 49.0184 28.121 -286.286 -23.819 91.4618 186.695 -91.8455 113.558 -199.58 GPRESSURE: 130760 135.063 -37.3003 -325.464 22.8958 124.454 106.851 -52.4044 203.809 -207.565 PRESSAVG: 130760 56.8318 -0.256982 -227 -7.48583 -74.0633 103.947 -67.8542 30.5118 20.2848 GPRESSAVG: 130760 58.9455 -3.86374 -231.884 -5.32064 -75.0478 102.824 -70.5748 33.634 18.9544 TIMING: 130760 CPU: 396.01, 0.00289723/step Wall: 396.01, 0.00289723/step, 0.297159 hours remaining, 206.207031 MB of memory in use. ENERGY: 130760 687.2639 2067.6613 1963.3864 106.5578 -206225.8279 17681.6070 113.3730 0.0000 34347.3749 -149258.6036 299.9642 -183605.9785 -149163.6483 298.8270 -19.7001 17.3173 556318.4311 1.0178 0.9507 PRESSURE: 130800 -2.53448 17.1891 -100.75 -54.463 59.4443 180.989 113.668 66.0971 -663.901 GPRESSURE: 130800 49.5945 30.9824 -76.0546 -61.343 80.3128 120.643 88.2321 72.0614 -634.91 PRESSAVG: 130800 110.966 48.4021 -215.051 -13.2661 28.9892 195.773 -7.83915 92.6356 -218.595 GPRESSAVG: 130800 108.933 49.5984 -208.473 -14.6604 29.3744 192.292 -0.965219 97.9806 -217.159 TIMING: 130800 CPU: 396.126, 0.00290169/step Wall: 396.126, 0.00290169/step, 0.297585 hours remaining, 206.207031 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: 130800 730.6374 2048.7037 1977.8446 120.3290 -205819.1778 17561.6792 114.0748 0.0000 34054.0321 -149211.8770 297.4023 -183265.9091 -149115.5400 298.5979 -202.3304 -168.3341 556784.5976 -26.2133 -26.2837 PRESSURE: 130840 -198.047 245.035 -185.249 152.98 -59.3191 42.5581 32.9291 -10.4603 10.3008 GPRESSURE: 130840 -163.829 229.263 -234.63 140.64 -14.7443 25.7291 75.6471 -75.7106 29.3792 PRESSAVG: 130840 41.6613 86.0887 -81.7536 -6.5783 188.085 122.096 146.245 37.8979 -243.32 GPRESSAVG: 130840 33.9192 72.7018 -76.8291 -1.87352 190.278 123.714 142.734 29.5958 -237.651 TIMING: 130840 CPU: 396.243, 0.00291795/step Wall: 396.243, 0.00291795/step, 0.299219 hours remaining, 206.207031 MB of memory in use. ENERGY: 130840 716.1160 1991.7966 1979.7643 115.0292 -205796.2690 17657.2262 124.3047 0.0000 34000.5993 -149211.4326 296.9357 -183212.0319 -149119.7138 298.0802 -82.3551 -49.7312 557269.8751 -4.5246 -4.4847 PRESSURE: 130880 118.297 69.2105 -147.376 -18.5716 76.9274 -96.3013 -30.2784 -74.0407 27.8049 GPRESSURE: 130880 117.1 81.6943 -63.1664 -7.10615 112.601 -97.3403 -4.06224 -35.2465 107.008 PRESSAVG: 130880 0.313326 143.1 -211.226 53.5177 -11.8371 -25.5643 -34.1763 -42.4634 -43.6028 GPRESSAVG: 130880 9.88691 147.877 -221.23 55.8595 -15.4407 -18.8991 -29.9966 -41.1365 -49.8241 TIMING: 130880 CPU: 396.36, 0.00293323/step Wall: 396.36, 0.00293323/step, 0.300754 hours remaining, 206.207031 MB of memory in use. ENERGY: 130880 698.5128 2030.2117 1958.5412 117.8720 -206157.3886 17957.0710 123.0590 0.0000 34197.4375 -149074.6833 298.6547 -183272.1208 -148975.4646 297.8455 74.3430 112.2364 556194.1499 -18.3755 -18.4593 PRESSURE: 130920 33.4496 -156.783 -106.08 -179.351 -133.672 -66.3644 -89.2658 -92.0127 -19.0284 GPRESSURE: 130920 96.5669 -220.343 -113.458 -99.0087 -99.7288 -19.1512 -88.2506 -44.8874 -0.94369 PRESSAVG: 130920 33.1976 61.9035 -18.3293 4.63362 -47.9802 -28.294 30.9505 -16.2509 -80.8651 GPRESSAVG: 130920 27.3285 60.2187 -10.9467 4.32186 -44.9532 -22.1927 23.1056 -4.64569 -76.9314 TIMING: 130920 CPU: 396.476, 0.00289172/step Wall: 396.476, 0.00289172/step, 0.296466 hours remaining, 206.207031 MB of memory in use. ENERGY: 130920 682.3819 2062.4733 1971.0936 119.3712 -206071.0906 17742.4628 124.3106 0.0000 34236.9228 -149132.0743 298.9996 -183368.9971 -149040.9968 299.1036 -39.7503 -1.3686 556136.5321 -31.8826 -31.5187 PRESSURE: 130960 -17.7915 0.326682 -118.391 23.8542 12.4942 38.0022 -68.7416 99.8963 56.0306 GPRESSURE: 130960 59.3085 -52.4253 -102.69 13.5265 34.6504 65.3869 -81.4214 175.898 68.6955 PRESSAVG: 130960 -52.4875 -12.9935 -38.6521 -0.127757 34.7992 -57.495 -0.878424 -54.1322 85.3019 GPRESSAVG: 130960 -49.2033 -1.52568 -47.1212 -8.84809 31.201 -67.7829 9.82073 -59.7166 85.1636 TIMING: 130960 CPU: 396.593, 0.00293112/step Wall: 396.593, 0.00293111/step, 0.300472 hours remaining, 206.207031 MB of memory in use. ENERGY: 130960 687.7285 2034.9292 1996.7701 128.0434 -206118.7024 17814.8899 122.5235 0.0000 34153.1386 -149180.6793 298.2679 -183333.8179 -149084.3460 298.4346 16.9111 54.2181 556309.7695 22.5379 22.3871 PRESSURE: 131000 -144.068 -21.6453 -18.8065 8.08506 -150.91 100.006 28.0992 171.319 77.6954 GPRESSURE: 131000 -112.687 -52.3608 -13.0122 30.5707 -66.136 61.0451 20.5086 179.791 78.473 PRESSAVG: 131000 73.3529 41.6382 -145.566 63.5483 -111.582 79.2938 -103.717 143.066 191.596 GPRESSAVG: 131000 71.9116 35.3894 -145.571 66.6494 -105.11 77.306 -107.579 135.607 187.469 TIMING: 131000 CPU: 396.711, 0.00294872/step Wall: 396.711, 0.00294872/step, 0.302244 hours remaining, 206.207031 MB of memory in use. ENERGY: 131000 703.4503 2045.6677 1976.5031 101.6171 -206054.3159 17700.8706 125.3745 0.0000 34190.7903 -149210.0423 298.5967 -183400.8326 -149118.2762 298.0888 -72.4276 -33.4501 556111.8537 51.1224 51.4233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE Equilibration.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 -382.866 -106.417 163.246 -43.9545 161.706 286.422 216.963 339.198 -406.46 GPRESSURE: 131040 -325.181 -50.2849 155.974 -41.11 226.517 371.47 199.688 418.7 -430.269 PRESSAVG: 131040 -98.4578 -138.697 102.397 -92.2143 105.381 29.6349 165.597 101.448 -47.1048 GPRESSAVG: 131040 -104.297 -139.788 105.607 -89.0583 106.875 42.9662 158.111 104.581 -43.1198 TIMING: 131040 CPU: 396.846, 0.00338017/step Wall: 396.846, 0.00338018/step, 0.34643 hours remaining, 206.207031 MB of memory in use. ENERGY: 131040 739.9925 2021.9820 1953.8568 105.9029 -205657.9341 17494.5687 125.5208 0.0000 33985.6788 -149230.4315 296.8054 -183216.1104 -149140.0068 298.1352 -209.2065 -176.3108 556951.2817 -13.3938 -13.5141 PRESSURE: 131080 -155.76 33.5609 38.9537 98.8429 -222.128 195.764 24.5966 118.995 -131.818 GPRESSURE: 131080 -80.349 56.9173 126.256 90.5151 -182.378 181.012 23.005 90.745 -136.039 PRESSAVG: 131080 26.0337 -80.5895 51.298 -7.0346 53.0464 304.118 66.7775 301.167 -81.3125 GPRESSAVG: 131080 33.282 -76.9219 53.2084 -14.0982 45.5468 294.246 70.7112 296.378 -80.9055 TIMING: 131080 CPU: 396.962, 0.00288822/step Wall: 396.962, 0.00288822/step, 0.295979 hours remaining, 206.207031 MB of memory in use. ENERGY: 131080 774.9446 1999.3640 1987.1160 114.3622 -206223.0018 17921.2159 116.4624 0.0000 34103.9238 -149205.6130 297.8380 -183309.5368 -149110.9403 297.4741 -169.9019 -132.9221 556602.6723 -0.7441 -0.6922 PRESSURE: 131120 -6.63533 82.4535 -86.9567 110.699 124.829 175.068 -118.149 34.5487 -374.417 GPRESSURE: 131120 32.3387 48.3245 -22.5797 46.5128 132.337 55.3688 -173.636 44.4839 -327.203 PRESSAVG: 131120 150.74 -28.2732 -45.3928 15.4199 -101.238 174.713 -69.41 55.3788 -122.143 GPRESSAVG: 131120 151.982 -28.5062 -48.5126 16.3215 -101.649 173.659 -68.2217 62.7439 -121.573 TIMING: 131120 CPU: 397.078, 0.00289827/step Wall: 397.078, 0.00289827/step, 0.296976 hours remaining, 206.207031 MB of memory in use. ENERGY: 131120 718.3893 2102.8899 1979.9474 109.3297 -206179.4458 17868.9123 115.7623 0.0000 34071.2160 -149212.9989 297.5524 -183284.2149 -149110.6923 298.2587 -85.4078 -54.1758 556343.3248 -24.2136 -23.7467 PRESSURE: 131160 84.4609 20.5256 101.179 21.7019 -177.669 31.7333 31.5098 -12.0881 -84.8433 GPRESSURE: 131160 121.786 81.4614 69.4076 -0.0482084 -168.491 -30.234 116.694 -47.8759 -28.2896 PRESSAVG: 131160 140.912 -47.4335 72.4859 -39.4994 87.3305 35.8268 25.4124 -45.4021 -125.148 GPRESSAVG: 131160 143.796 -48.6378 73.0274 -34.1891 92.0945 35.2704 32.1091 -46.6583 -131.105 TIMING: 131160 CPU: 397.193, 0.00288177/step Wall: 397.193, 0.00288177/step, 0.295254 hours remaining, 206.207031 MB of memory in use. ENERGY: 131160 725.3950 2003.4678 1964.3103 112.8610 -206185.0388 17918.5011 109.1711 0.0000 34163.1695 -149188.1630 298.3555 -183351.3325 -149095.4897 298.3687 -59.3506 -24.9983 556895.8948 34.3649 34.9288 PRESSURE: 131200 -73.5636 -26.6236 148.769 -42.4618 -287.97 -33.1326 88.3002 -47.5189 -277.261 GPRESSURE: 131200 -24.4945 8.98351 77.1331 -10.3185 -273.948 34.9911 35.2296 -137.311 -238.536 PRESSAVG: 131200 136.452 57.2081 190.05 60.0312 -35.6867 49.9274 113.712 14.8313 -57.5148 GPRESSAVG: 131200 128.569 56.31 179.488 56.8669 -34.8052 53.9457 108.839 15.71 -51.2538 TIMING: 131200 CPU: 397.31, 0.00292591/step Wall: 397.31, 0.00292591/step, 0.299743 hours remaining, 206.207031 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: 131200 742.8757 2050.0896 1977.1245 123.2502 -206458.3580 17685.3439 108.8741 0.0000 34476.2979 -149294.5021 301.0901 -183770.8000 -149195.8980 299.4149 -212.9317 -178.9928 555916.7827 14.4167 14.1699 PRESSURE: 131240 -24.1822 -31.9256 201.903 -82.8408 -103.474 104.135 153.751 89.5822 19.2804 GPRESSURE: 131240 11.1516 -67.251 164.018 -58.4201 -58.4662 126.861 252.04 77.0727 23.0786 PRESSAVG: 131240 117.631 -60.3643 178.94 -102.091 -126.148 8.8305 127.008 -5.07745 -114.012 GPRESSAVG: 131240 123.806 -60.0531 186.287 -98.773 -129.233 16.6874 119.775 -9.4411 -117.438 TIMING: 131240 CPU: 397.429, 0.0029783/step Wall: 397.429, 0.0029783/step, 0.305077 hours remaining, 206.207031 MB of memory in use. ENERGY: 131240 740.3289 2040.3024 1974.4973 110.0685 -206272.4354 17759.8024 108.9672 0.0000 34329.1538 -149209.3149 299.8050 -183538.4687 -149119.0133 298.7310 -36.1253 -8.0787 556444.9178 -40.8429 -40.9548 PRESSURE: 131280 169.967 68.2342 -13.0023 26.5437 -51.7621 10.1131 48.489 -0.761497 -280.456 GPRESSURE: 131280 177.511 58.198 -62.6894 23.7328 -15.556 61.0626 103.638 -27.3504 -219.049 PRESSAVG: 131280 66.4972 109.633 -31.577 56.4387 -94.4495 -14.2296 -32.3818 -19.4261 -60.0185 GPRESSAVG: 131280 65.5952 103.663 -29.6297 59.531 -94.6735 -21.8236 -33.4338 -16.9944 -58.604 TIMING: 131280 CPU: 397.547, 0.0029531/step Wall: 397.547, 0.0029531/step, 0.302463 hours remaining, 206.207031 MB of memory in use. ENERGY: 131280 726.4751 2023.4170 1990.8938 110.5764 -205944.7462 17596.1563 109.7793 0.0000 34083.6961 -149303.7523 297.6614 -183387.4483 -149207.0511 298.8882 -54.0838 -19.0316 557078.9456 -29.3236 -29.2274 PRESSURE: 131320 38.0992 -77.679 -83.0859 -51.5393 -37.4007 -93.9215 37.2751 -199.628 -142.77 GPRESSURE: 131320 50.5264 -106.022 -149.386 -28.1683 60.8732 -209.589 61.1943 -123.206 -152.529 PRESSAVG: 131320 114.781 -56.1482 -70.3987 -64.0757 -40.3726 -125.404 29.3975 -190.412 -85.3094 GPRESSAVG: 131320 112.11 -55.2787 -72.1454 -59.8869 -35.9493 -130.438 30.3865 -185.747 -86.0163 TIMING: 131320 CPU: 397.665, 0.00294117/step Wall: 397.665, 0.00294117/step, 0.301209 hours remaining, 206.207031 MB of memory in use. ENERGY: 131320 739.4618 2059.9772 1940.8032 112.5645 -206225.1274 17840.5100 120.4962 0.0000 34074.0595 -149337.2549 297.5772 -183411.3143 -149245.5274 298.4948 -47.3572 -13.7099 557551.7322 -3.6335 -3.2852 PRESSURE: 131360 -359.661 30.4724 99.7559 28.8229 4.06214 -94.3289 128.541 -251.629 2.96264 GPRESSURE: 131360 -280.342 -35.9034 74.8141 21.7019 -3.86503 -119.015 196.529 -211.922 35.3222 PRESSAVG: 131360 92.8839 -41.6759 -1.93986 -28.7043 17.7533 -157.088 81.9357 -281.812 24.9924 GPRESSAVG: 131360 95.4027 -47.06 6.64847 -35.4622 16.845 -154.716 88.9929 -279.947 24.2976 TIMING: 131360 CPU: 397.783, 0.0029382/step Wall: 397.783, 0.0029382/step, 0.300871 hours remaining, 206.207031 MB of memory in use. ENERGY: 131360 730.7568 2046.6296 1970.5208 117.2004 -206102.9503 17859.4280 124.6562 0.0000 33898.8887 -149354.8697 296.0474 -183253.7584 -149255.2124 297.9636 -117.5454 -82.9618 557826.5123 45.2099 45.5151 PRESSURE: 131400 -220.543 -33.0854 -63.9453 -16.6106 -355.009 4.73026 -102.7 -81.3829 1.28356 GPRESSURE: 131400 -109.201 -9.13698 -75.8999 -64.9179 -360.826 11.4329 -91.4955 -62.8139 -2.32553 PRESSAVG: 131400 -85.3322 -15.7453 -43.5934 -8.02657 -22.9472 28.4406 -57.9692 -105.538 122.415 GPRESSAVG: 131400 -78.6885 -2.81541 -50.8922 -9.41307 -28.1473 42.4798 -58.8511 -115.825 122.096 TIMING: 131400 CPU: 397.899, 0.00291318/step Wall: 397.899, 0.00291318/step, 0.298277 hours remaining, 206.207031 MB of memory in use. ENERGY: 131400 741.9895 2022.5844 1962.5819 131.7096 -205935.2029 17685.4580 119.8068 0.0000 33965.8802 -149305.1926 296.6325 -183271.0727 -149203.5190 297.5589 -191.4228 -157.4508 557956.5515 4.7118 5.0868 PRESSURE: 131440 -362.207 163.269 -111.924 125.466 -186.942 -30.8116 -81.6527 -7.44344 133.231 GPRESSURE: 131440 -282.018 95.725 -130.348 175.819 -126.808 -73.6937 -47.658 53.5109 96.2484 PRESSAVG: 131440 -50.6344 118.587 -22.5736 108.488 -149.548 16.4116 -41.193 -17.2998 83.4959 GPRESSAVG: 131440 -53.2618 113.566 -25.5693 108.296 -143.895 6.46248 -33.5456 -8.24193 80.3389 TIMING: 131440 CPU: 398.015, 0.0029076/step Wall: 398.015, 0.0029076/step, 0.297673 hours remaining, 206.207031 MB of memory in use. ENERGY: 131440 754.1241 2062.3692 1983.4905 120.9306 -206239.0541 17742.3144 123.4192 0.0000 34133.7361 -149318.6701 298.0984 -183452.4062 -149230.8760 297.6096 -138.6395 -104.1928 557383.8234 -38.8955 -38.9393 PRESSURE: 131480 56.0644 57.4818 -188.628 20.0489 80.3344 -80.7494 -101.409 60.2093 -34.2558 GPRESSURE: 131480 118.928 50.8132 -93.3013 89.0597 86.3743 -126.428 -150.392 129.05 -6.91552 PRESSAVG: 131480 -162.519 117.15 -100.675 75.4524 96.9433 -3.33022 -33.363 89.2602 35.2255 GPRESSAVG: 131480 -162.476 110.391 -91.2944 78.1645 90.6662 0.102653 -40.2256 82.4559 41.4446 TIMING: 131480 CPU: 398.132, 0.00290324/step Wall: 398.132, 0.00290324/step, 0.297195 hours remaining, 206.207031 MB of memory in use. ENERGY: 131480 730.5804 2044.2167 1967.9374 104.5309 -206526.9912 17981.5422 116.8506 0.0000 34221.5103 -149359.8227 298.8650 -183581.3330 -149263.7123 298.5246 34.0477 66.1289 556087.1972 -10.1168 -10.1218 PRESSURE: 131520 189.751 -129.167 -12.7779 -237.795 302.619 -239.73 114.91 -142.015 125.717 GPRESSURE: 131520 223.326 -149.307 -80.6399 -172.916 319.25 -237.395 111.521 -140.672 195.24 PRESSAVG: 131520 24.6174 16.9539 -132.628 -47.707 119.824 -95.6796 -15.0571 35.6857 -113.611 GPRESSAVG: 131520 25.8608 20.9508 -133.909 -52.7491 119.245 -98.233 -22.0658 28.1608 -114.482 TIMING: 131520 CPU: 398.248, 0.00291738/step Wall: 398.248, 0.00291738/step, 0.29861 hours remaining, 206.207031 MB of memory in use. ENERGY: 131520 710.6163 2005.9951 1964.9668 112.1299 -206560.0968 18287.4859 110.6353 0.0000 33988.5881 -149379.6793 296.8308 -183368.2674 -149288.2178 298.6021 206.0291 245.9389 555905.3958 10.2771 10.2077 PRESSURE: 131560 -28.832 -161.135 -121.791 -253.115 -243.55 -274.566 -6.22492 -154.39 32.5901 GPRESSURE: 131560 -26.6749 -151.85 -79.7894 -318.588 -158.107 -190.995 89.7265 -190.066 60.4458 PRESSAVG: 131560 20.6333 65.0564 -127.282 -47.2457 -93.1651 -233.842 -5.0055 -123.703 35.9034 GPRESSAVG: 131560 18.204 72.3268 -123.421 -51.484 -89.8324 -240.852 -2.86314 -116.174 35.358 TIMING: 131560 CPU: 398.365, 0.00290776/step Wall: 398.365, 0.00290776/step, 0.297593 hours remaining, 206.207031 MB of memory in use. ENERGY: 131560 722.1478 2053.7909 1968.4858 93.3649 -206319.5894 17832.8026 113.8234 0.0000 34240.0647 -149295.1093 299.0270 -183535.1740 -149197.1480 298.1276 -79.9307 -41.4455 555924.7667 -12.2095 -12.0901 PRESSURE: 131600 -100.663 101.943 -13.5678 109.223 -124.808 -226.587 75.1106 -163.626 -44.6793 GPRESSURE: 131600 -50.8606 171.762 2.88711 126.566 -86.5696 -181.845 -4.13957 -204.454 -28.0904 PRESSAVG: 131600 113.661 5.22333 -66.0594 -51.7247 -41.638 -172.757 38.7726 -75.3267 137.07 GPRESSAVG: 131600 112.156 -1.89987 -70.6135 -44.1956 -40.0786 -167.277 36.4523 -75.8765 136.63 TIMING: 131600 CPU: 398.482, 0.00292719/step Wall: 398.482, 0.00292719/step, 0.299549 hours remaining, 206.207031 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: 131600 731.0604 2010.6793 1996.2521 113.0151 -206192.3723 17697.3516 109.4829 0.0000 34138.4147 -149396.1163 298.1393 -183534.5309 -149297.3935 298.6104 -90.0502 -55.1736 555601.6576 69.6976 69.5691 PRESSURE: 131640 163.553 -199.29 -66.8408 -111.123 -0.754455 -263.341 -30.4181 -273.908 -92.6488 GPRESSURE: 131640 197.06 -48.6331 -65.8109 -163.556 55.5497 -252.219 18.5566 -257.461 -92.029 PRESSAVG: 131640 155.763 -234.595 53.8773 -166.259 -65.2357 -162.512 101.215 -124.867 -74.488 GPRESSAVG: 131640 158.456 -239.183 49.7 -156.808 -67.6475 -146.562 102.299 -123.479 -75.3629 TIMING: 131640 CPU: 398.598, 0.00291544/step Wall: 398.598, 0.00291544/step, 0.298314 hours remaining, 206.207031 MB of memory in use. ENERGY: 131640 688.4328 1985.8090 1977.0364 115.3419 -206108.4880 17667.2253 120.7005 0.0000 34217.0165 -149336.9256 298.8257 -183553.9422 -149241.6589 297.7502 23.3831 53.5270 554992.9363 5.3464 5.1487 PRESSURE: 131680 79.0404 -65.3637 85.8155 19.0702 -13.0445 -22.0214 121.097 -82.2131 364.989 GPRESSURE: 131680 105.97 -49.5574 50.3476 2.54658 64.4393 -132.261 232.704 -33.3371 369.801 PRESSAVG: 131680 20.9576 -116.442 -37.8652 -21.9468 -132.302 7.22659 9.86354 -36.2541 85.2468 GPRESSAVG: 131680 22.1768 -101.396 -34.1256 -34.0364 -131.573 -5.25977 14.0831 -34.9113 82.9273 TIMING: 131680 CPU: 398.714, 0.0028916/step Wall: 398.714, 0.0028916/step, 0.295842 hours remaining, 206.207031 MB of memory in use. ENERGY: 131680 726.0352 2083.7566 1985.2344 117.7786 -206485.3885 18038.9877 122.2639 0.0000 34067.6527 -149343.6794 297.5213 -183411.3320 -149250.6749 297.8682 143.6616 180.0698 555400.3093 -8.6992 -8.8229 PRESSURE: 131720 -65.5026 -47.1452 4.98035 -25.2906 52.6139 19.6806 -54.7258 -9.98561 -127.554 GPRESSURE: 131720 -2.34192 8.48184 -27.4101 -81.194 12.7665 -5.73153 36.6208 3.39852 -54.2337 PRESSAVG: 131720 -55.9367 -83.4093 41.2669 -39.5781 73.0054 -45.0907 35.0429 -89.7129 51.55 GPRESSAVG: 131720 -53.7482 -85.3548 40.531 -43.4772 70.0859 -47.4126 26.4744 -91.4483 52.199 TIMING: 131720 CPU: 398.83, 0.00290299/step Wall: 398.83, 0.00290299/step, 0.296976 hours remaining, 206.207031 MB of memory in use. ENERGY: 131720 716.2136 2088.0695 1980.8583 105.0873 -206195.5664 17697.9920 104.2535 0.0000 34223.3593 -149279.7332 298.8811 -183503.0924 -149187.4096 298.9519 -46.8143 -14.6031 555240.2797 22.8729 22.8455 PRESSURE: 131760 -381.014 13.5806 159.092 29.923 341.882 -46.4063 20.5466 5.73203 -76.9874 GPRESSURE: 131760 -358.846 -6.83127 105.823 9.76325 376.951 -76.7878 12.852 -19.0208 -28.46 PRESSAVG: 131760 -142.29 -41.298 80.7156 -16.3283 186.436 -57.9125 -39.3126 -47.0682 68.069 GPRESSAVG: 131760 -146.09 -38.0048 75.5605 -23.2651 189.841 -61.5609 -36.7228 -39.4181 69.8514 TIMING: 131760 CPU: 398.948, 0.00293484/step Wall: 398.948, 0.00293484/step, 0.300202 hours remaining, 206.207031 MB of memory in use. ENERGY: 131760 739.6780 2042.0781 1970.6668 104.6644 -205955.5420 17761.8757 109.1332 0.0000 33989.0314 -149238.4144 296.8347 -183227.4458 -149140.2863 298.0861 -38.7064 -3.4516 555336.4977 37.4050 37.8674 PRESSURE: 131800 57.0857 -69.6365 57.8517 -74.8569 -99.8 -74.6728 -77.1287 -25.5879 -15.6611 GPRESSURE: 131800 67.3465 -47.2243 6.25813 -117.195 -61.5487 -56.1534 -40.6538 -56.7013 42.6475 PRESSAVG: 131800 -72.4509 55.4784 51.7085 58.946 51.2759 -111.501 -80.4021 -57.3703 34.0379 GPRESSAVG: 131800 -68.6762 55.8997 44.3319 67.5831 47.9213 -109.631 -67.5629 -52.317 31.159 TIMING: 131800 CPU: 399.065, 0.0029262/step Wall: 399.065, 0.0029262/step, 0.299285 hours remaining, 206.207031 MB of memory in use. ENERGY: 131800 714.2169 2003.8524 1980.6806 114.6117 -205930.9345 17616.7102 111.5154 0.0000 34177.3351 -149212.0122 298.4792 -183389.3473 -149117.0876 298.3570 -19.4585 16.1484 555832.6227 4.2876 3.4680 PRESSURE: 131840 -449.077 -145.644 -125.539 -125.399 -190.5 -131.702 -129.191 -97.1375 -402.81 GPRESSURE: 131840 -474.861 -157.114 -129.254 -43.6345 -134.397 -94.9441 -176.626 -60.7259 -337.898 PRESSAVG: 131840 -71.2731 -171.343 -22.803 -171.96 -16.1531 -14.2351 -90.6091 36.4273 1.91479 GPRESSAVG: 131840 -70.7362 -183.545 -16.9765 -168.357 -19.1519 -13.2658 -99.1809 25.7731 4.261 TIMING: 131840 CPU: 399.181, 0.00292296/step Wall: 399.181, 0.00292296/step, 0.298921 hours remaining, 206.207031 MB of memory in use. ENERGY: 131840 775.8889 2086.4026 1973.1104 107.1728 -205540.5466 17279.6363 114.2386 0.0000 34056.0584 -149148.0386 297.4200 -183204.0970 -149065.5955 297.9264 -347.4624 -315.7188 556816.9757 -28.5038 -28.5424 PRESSURE: 131880 -176.475 0.0499009 -104.031 4.49919 36.8059 3.7513 -42.9405 -106.304 45.0482 GPRESSURE: 131880 -141.698 -54.9683 -97.3337 20.0607 73.3062 -105.952 -47.6772 -51.8878 40.6238 PRESSAVG: 131880 -219.542 -151.974 -61.3753 -131.275 84.3101 -36.6438 -41.3446 -67.7683 91.1845 GPRESSAVG: 131880 -227.729 -150.4 -53.6708 -131.207 92.7037 -34.919 -40.3717 -67.3884 89.1515 TIMING: 131880 CPU: 399.298, 0.00291173/step Wall: 399.298, 0.00291173/step, 0.297741 hours remaining, 206.207031 MB of memory in use. ENERGY: 131880 702.8569 2048.8559 1988.0321 113.0662 -205814.5495 17419.9693 112.9021 0.0000 34240.7987 -149188.0683 299.0334 -183428.8670 -149085.5016 298.7846 -31.5402 -9.2559 556139.8531 -14.6824 -15.2911 PRESSURE: 131920 18.9222 -123.501 -137.426 -111.577 17.5597 132.01 -75.7894 0.474537 176.171 GPRESSURE: 131920 69.3558 -186.333 -68.7584 -126.931 54.8852 150.474 -74.8111 81.6332 190.178 PRESSAVG: 131920 -2.18087 -63.3887 -62.3996 -69.9627 118.849 135.319 19.3649 -2.47794 -4.06677 GPRESSAVG: 131920 -1.64335 -58.7053 -65.1939 -80.7433 116.478 146.436 18.0713 -11.5848 -0.552782 TIMING: 131920 CPU: 399.413, 0.00288425/step Wall: 399.413, 0.00288425/step, 0.294899 hours remaining, 206.207031 MB of memory in use. ENERGY: 131920 726.8324 2076.2307 1963.8871 117.4027 -206410.8022 18014.5707 108.2012 0.0000 34122.9796 -149280.6978 298.0045 -183403.6774 -149192.5761 298.4580 70.8843 104.8062 555416.6274 37.5336 38.0940 PRESSURE: 131960 328.377 -35.9793 -28.9997 -46.4563 189.46 -135.52 15.4613 -86.7846 -26.9765 GPRESSURE: 131960 351.769 -69.0338 13.2124 -27.5887 177.294 -75.6652 55.2514 -60.9109 59.4001 PRESSAVG: 131960 -19.4291 -38.6609 -34.5302 -18.665 70.1008 29.7496 18.8624 -6.5104 -70.7084 GPRESSAVG: 131960 -17.6978 -45.5104 -31.7382 -8.53386 69.1505 12.6637 22.7966 1.40655 -71.204 TIMING: 131960 CPU: 399.529, 0.00290217/step Wall: 399.529, 0.00290217/step, 0.296698 hours remaining, 206.207031 MB of memory in use. ENERGY: 131960 706.3185 2023.2048 1980.2653 114.4744 -206671.3523 18267.9614 122.2732 0.0000 34117.8246 -149339.0302 297.9594 -183456.8547 -149240.3102 298.0206 163.6202 196.1543 555794.6910 -6.6789 -6.5838 PRESSURE: 132000 -53.2736 47.4939 -128.912 57.6957 -58.8298 -220.59 -104.717 -30.939 -249.71 GPRESSURE: 132000 2.73811 55.4643 -153.441 51.9738 -18.5397 -218.115 0.384546 -14.182 -236.94 PRESSAVG: 132000 180.161 -74.7682 -61.3247 -76.8747 -58.6511 -115.828 -27.0084 2.16598 -112.868 GPRESSAVG: 132000 181.804 -66.1922 -69.021 -82.513 -56.3916 -113.66 -30.6543 -0.592813 -116.389 TIMING: 132000 CPU: 399.647, 0.00293174/step Wall: 399.647, 0.00293174/step, 0.299689 hours remaining, 206.207031 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: 132000 750.3629 2018.2735 1962.7564 102.8815 -206274.5153 17795.1428 114.1103 0.0000 34289.2231 -149241.7647 299.4563 -183530.9878 -149148.0233 298.0320 -120.6045 -84.2471 556716.5545 2.8806 3.0080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 132040 32.8454 -80.4725 -70.0428 -71.5839 5.37855 -165.274 -77.5435 75.6459 -164.025 GPRESSURE: 132040 26.0897 -65.2328 -172.903 -216.877 96.0643 -114.52 -3.60653 87.4556 -145.744 PRESSAVG: 132040 49.9594 -2.88832 43.9201 10.5419 6.28187 -223.02 37.87 11.8686 -46.1234 GPRESSAVG: 132040 49.8381 1.77012 47.6787 5.12567 4.26 -213.637 35.0857 4.76991 -44.0404 TIMING: 132040 CPU: 399.952, 0.00763748/step Wall: 399.952, 0.00763747/step, 0.780635 hours remaining, 206.332031 MB of memory in use. ENERGY: 132040 733.9674 2003.2130 1955.9540 113.9487 -206040.6649 17840.6211 115.3171 0.0000 34003.2945 -149274.3491 296.9592 -183277.6436 -149178.2419 298.1832 -41.9338 -7.8634 557218.6320 3.3726 3.3525 PRESSURE: 132080 169.178 -76.424 -94.188 -151.444 -148.442 -147.318 -102.09 -37.6724 29.4586 GPRESSURE: 132080 169.407 -128.152 -90.9006 -31.5072 -110.952 -110.22 -83.855 -49.1718 93.2518 PRESSAVG: 132080 -0.747897 -97.3855 -73.2616 -135.085 82.5349 -66.2216 -85.2917 106.97 -76.5204 GPRESSAVG: 132080 -3.66031 -99.2052 -76.4415 -115.125 83.5531 -67.5725 -79.9549 114.399 -74.9901 TIMING: 132080 CPU: 400.071, 0.00297051/step Wall: 400.071, 0.00297052/step, 0.303587 hours remaining, 206.332031 MB of memory in use. ENERGY: 132080 730.0822 2004.4075 1956.9611 105.2973 -206155.0025 17826.4514 109.2456 0.0000 34204.2578 -149218.2995 298.7143 -183422.5573 -149112.0740 298.3348 16.7318 50.5691 557159.8460 1.7555 1.6342 PRESSURE: 132120 -132.408 -60.177 66.0312 -128.803 122.396 -3.35591 56.1486 42.5601 338.504 GPRESSURE: 132120 -72.6183 99.878 53.305 -198.58 151.772 -59.7244 103.808 36.2433 351.953 PRESSAVG: 132120 28.2539 118.176 -37.3842 46.2674 -136.046 -106.463 -34.3485 -56.246 118.452 GPRESSAVG: 132120 32.0142 115.02 -35.1292 32.4403 -137.487 -105.795 -40.1364 -61.142 116.079 TIMING: 132120 CPU: 400.188, 0.00292991/step Wall: 400.188, 0.00292991/step, 0.299404 hours remaining, 206.332031 MB of memory in use. ENERGY: 132120 722.0276 1965.1578 1970.4532 109.9830 -206107.8381 17896.7128 106.2513 0.0000 34114.4557 -149222.7967 297.9300 -183337.2524 -149128.1569 298.0255 109.4975 143.7024 556325.9727 3.5532 3.5354 PRESSURE: 132160 61.0742 -36.7539 -60.9022 -44.2065 -245.443 -65.5598 -133.853 -73.6955 63.6036 GPRESSURE: 132160 109.039 4.91143 -36.0553 -50.2245 -185.361 -106.444 -136.308 -129.892 69.2037 PRESSAVG: 132160 58.7242 -109.191 -1.99688 -149.256 -115.499 -64.1875 -47.1376 -41.9486 159.501 GPRESSAVG: 132160 50.394 -112.199 9.60799 -143.105 -111.422 -65.5599 -50.7649 -35.5506 164.671 TIMING: 132160 CPU: 400.304, 0.00290743/step Wall: 400.304, 0.00290743/step, 0.297075 hours remaining, 206.332031 MB of memory in use. ENERGY: 132160 751.2095 2072.7527 1973.0202 121.3444 -206016.2076 17632.2974 113.8068 0.0000 34127.1905 -149224.5861 298.0412 -183351.7766 -149134.0072 298.3200 -40.2549 -2.3728 556410.8606 34.2420 34.5477 PRESSURE: 132200 138.201 -150.357 12.5855 -133.86 -67.0699 -19.1666 -2.94911 -83.3631 -193.745 GPRESSURE: 132200 216.889 -169.46 8.7845 -106.932 -41.7376 -48.685 -57.8502 -75.1365 -197.291 PRESSAVG: 132200 129.957 52.6786 125.348 66.7431 26.0781 -98.8796 64.4464 -134.362 -160.116 GPRESSAVG: 132200 142.005 50.8083 113.049 58.2749 19.5363 -98.391 71.2105 -143.771 -164.821 TIMING: 132200 CPU: 400.421, 0.00291714/step Wall: 400.421, 0.00291714/step, 0.298034 hours remaining, 206.332031 MB of memory in use. ENERGY: 132200 753.1455 2078.2847 1972.0629 105.3434 -206087.6048 17779.5464 103.9665 0.0000 34037.5054 -149257.7501 297.2580 -183295.2555 -149159.8968 297.8290 -40.8712 -7.3801 556475.2838 -1.3601 -1.0933 PRESSURE: 132240 -196.017 -70.0944 -32.6284 -88.0896 11.198 100.174 43.543 90.1658 -233.957 GPRESSURE: 132240 -188.605 -70.9564 -49.401 -63.2949 20.8957 26.7834 29.9705 134.543 -140.505 PRESSAVG: 132240 97.7991 -124.013 -104.642 -124.727 40.0243 3.2657 -70.1226 -32.2365 -126.656 GPRESSAVG: 132240 94.0072 -124.416 -96.9111 -117.727 44.0527 -4.01386 -67.7041 -16.4961 -127.218 TIMING: 132240 CPU: 400.538, 0.00291969/step Wall: 400.538, 0.00291969/step, 0.298263 hours remaining, 206.332031 MB of memory in use. ENERGY: 132240 728.2736 1984.3679 2003.0250 121.0592 -205665.0185 17590.7172 115.7613 0.0000 33904.9578 -149216.8565 296.1004 -183121.8143 -149117.0595 296.9448 -139.5922 -102.7382 556358.6849 3.7225 3.6138 PRESSURE: 132280 -65.4156 65.2056 68.819 47.6888 -265.412 60.6782 162.478 114.594 -255.8 GPRESSURE: 132280 -67.5291 19.4265 -34.6671 70.3417 -222.551 -34.3831 170.686 61.7731 -191.472 PRESSAVG: 132280 96.6631 91.4408 -87.5156 66.5907 15.6932 68.4389 8.40336 91.9211 -123.208 GPRESSAVG: 132280 90.4544 98.4802 -96.3333 64.8975 14.9786 76.5689 9.14004 86.5981 -116.805 TIMING: 132280 CPU: 400.655, 0.00293083/step Wall: 400.655, 0.00293083/step, 0.299368 hours remaining, 206.332031 MB of memory in use. ENERGY: 132280 763.7353 2035.2087 1979.9151 111.7831 -205734.6711 17597.0012 130.6337 0.0000 33963.5362 -149152.8578 296.6120 -183116.3940 -149062.2597 297.5264 -195.5427 -160.5174 556836.0816 -3.6171 -3.7907 LDB: ============= START OF LOAD BALANCING ============== 404.065 LDB: ============== END OF LOAD BALANCING =============== 404.065 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 404.067 PRESSURE: 132320 33.7865 -187.446 -17.834 -160.495 -165.315 150.687 119.727 299.904 -341.551 GPRESSURE: 132320 71.5881 -241.498 27.653 -107.495 -175.773 115.223 59.7134 303.591 -249.636 PRESSAVG: 132320 207.97 -58.5151 -139.016 -58.6533 13.51 -26.9598 -24.4637 73.7838 -238.357 GPRESSAVG: 132320 214.477 -59.6957 -128.682 -61.2582 17.7401 -23.3458 -32.3923 80.2903 -247.075 TIMING: 132320 CPU: 400.774, 0.00296556/step Wall: 400.774, 0.00296556/step, 0.302882 hours remaining, 204.664062 MB of memory in use. ENERGY: 132320 742.0113 2039.6778 1969.9895 107.8796 -206168.1476 17838.2540 126.5851 0.0000 34233.9767 -149109.7736 298.9738 -183343.7503 -149015.3812 298.9942 -157.6931 -117.9403 556617.7174 -5.6259 -4.9527 PRESSURE: 132360 -142.216 38.5597 -99.2901 58.5239 -102.218 84.6526 -23.6141 178.886 -284.781 GPRESSURE: 132360 -69.0917 68.0245 -9.99104 -26.8699 -79.9812 122.645 -94.501 248.897 -275.876 PRESSAVG: 132360 -6.08797 41.6162 -79.4274 72.4927 95.7854 114.752 37.3426 236.358 -135.92 GPRESSAVG: 132360 -7.85485 36.632 -80.0881 78.1874 97.8744 107.246 41.8947 234.674 -136.411 TIMING: 132360 CPU: 400.89, 0.00290757/step Wall: 400.89, 0.00290756/step, 0.296927 hours remaining, 204.664062 MB of memory in use. ENERGY: 132360 741.8270 1986.8190 1986.3470 111.3173 -206065.9757 17806.6960 123.2418 0.0000 34079.7942 -149229.9334 297.6273 -183309.7275 -149130.2404 298.5572 -176.4053 -141.6496 556562.2898 -15.4075 -15.4637 LDB: ============= START OF LOAD BALANCING ============== 404.358 LDB: Largest compute 4820 load 0.028700 is 24.4% of average load 0.117477 LDB: Average compute 0.001720 is 1.5% of average load 0.117477 LDB: TIME 404.36 LOAD: AVG 0.117477 MAX 0.161182 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.664 MB LDB: TIME 404.36 LOAD: AVG 0.117477 MAX 0.161182 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.664 MB LDB: TIME 404.36 LOAD: AVG 0.117477 MAX 0.161182 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 404.362 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 404.366 PRESSURE: 132400 346.64 45.8495 -4.24608 25.4612 28.8795 87.3759 -65.9102 85.4985 -258.418 GPRESSURE: 132400 396.126 58.0091 26.3596 -20.9241 68.3033 -16.2771 -103.559 116.423 -236.596 PRESSAVG: 132400 150.266 21.0258 13.1819 25.6178 91.0716 5.87829 14.0358 46.5277 -100.663 GPRESSAVG: 132400 150.671 15.2022 13.1307 25.8039 85.4663 2.3628 18.0263 37.9488 -94.2997 TIMING: 132400 CPU: 401.015, 0.0031266/step Wall: 401.015, 0.0031266/step, 0.319261 hours remaining, 204.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 132400 749.1630 1999.3765 1964.3135 108.3659 -206069.8989 17872.5092 122.5585 0.0000 34011.6946 -149241.9177 297.0326 -183253.6122 -149145.0656 298.2601 39.0339 75.9443 556005.6333 46.8915 47.2793 PRESSURE: 132440 -80.4575 -8.20936 13.9584 -29.6001 -71.9547 69.7934 -59.2168 -28.5423 -61.8925 GPRESSURE: 132440 -68.0993 135.836 39.4517 -91.7926 -28.0668 17.6852 -37.3797 31.4166 -24.3344 PRESSAVG: 132440 68.9812 -11.4663 51.838 -34.9485 28.7708 49.5878 -28.6174 -7.18359 -74.3873 GPRESSAVG: 132440 69.9792 -3.39958 45.3554 -39.2603 29.4928 54.4267 -33.7789 -2.48241 -75.8507 TIMING: 132440 CPU: 401.132, 0.00292273/step Wall: 401.132, 0.00292274/step, 0.298411 hours remaining, 204.664062 MB of memory in use. ENERGY: 132440 723.9590 2024.0335 1962.6153 123.1080 -205865.7450 17840.1984 110.7917 0.0000 33891.7480 -149189.2911 295.9851 -183081.0391 -149096.4609 297.3982 -71.4349 -40.1668 556573.8693 7.7882 7.8738 PRESSURE: 132480 -265.61 -91.783 107.42 -110.59 18.9654 125.989 23.8278 106.764 -112.613 GPRESSURE: 132480 -165.245 -146.457 74.5435 -75.6861 -23.3657 8.45182 34.2744 174.772 -60.4102 PRESSAVG: 132480 23.0237 -49.1429 94.4385 -78.8682 65.631 136.694 17.0298 83.5269 24.956 GPRESSAVG: 132480 15.8903 -52.8483 89.4445 -81.4926 73.4826 137.574 15.2656 86.2711 24.8934 TIMING: 132480 CPU: 401.249, 0.00291503/step Wall: 401.249, 0.00291503/step, 0.297593 hours remaining, 204.664062 MB of memory in use. ENERGY: 132480 707.8071 1999.8330 1957.8170 97.4373 -205867.6338 17620.6183 105.8567 0.0000 34170.5890 -149207.6754 298.4203 -183378.2644 -149109.7251 298.2768 -119.7527 -83.0069 556538.1050 37.8703 38.0888 PRESSURE: 132520 148.072 27.1186 -83.7111 31.6217 -42.4647 -26.8448 -137.017 -43.4365 -60.3449 GPRESSURE: 132520 205.565 68.1835 -70.3453 3.78032 11.0057 -55.4551 -109.153 9.84913 -90.2198 PRESSAVG: 132520 -25.8268 -117.897 153.664 -119.538 19.9038 24.8947 92.9663 2.43603 -104.063 GPRESSAVG: 132520 -15.9828 -122.781 157.3 -111.063 9.31868 19.5152 96.2818 -1.08387 -104.659 TIMING: 132520 CPU: 401.365, 0.00290281/step Wall: 401.365, 0.00290281/step, 0.296312 hours remaining, 204.664062 MB of memory in use. ENERGY: 132520 722.7177 2053.2585 1954.3271 107.8932 -206054.8908 17831.8793 111.1984 0.0000 34147.5413 -149126.0754 298.2190 -183273.6167 -149022.7718 297.6420 15.0873 42.1169 557280.8620 -36.6620 -37.1078 PRESSURE: 132560 -10.6941 -55.1463 121.237 -52.4798 17.5842 66.3191 129.632 29.3986 -12.0704 GPRESSURE: 132560 -27.8926 46.2668 121.29 -126.661 57.5047 -46.3597 217.08 103.493 61.5386 PRESSAVG: 132560 17.4746 109.391 105.431 108.104 111.45 16.2211 71.8292 -20.4479 -76.9804 GPRESSAVG: 132560 13.8371 117.96 117.977 107.871 110.97 32.7177 60.6575 -30.8777 -74.0013 TIMING: 132560 CPU: 401.48, 0.00288866/step Wall: 401.48, 0.00288866/step, 0.294836 hours remaining, 204.703125 MB of memory in use. ENERGY: 132560 723.0658 2038.0560 2005.2738 112.3946 -206308.6534 18024.5122 116.1965 0.0000 34152.2808 -149136.8738 298.2604 -183289.1546 -149043.7863 299.3348 -1.7268 30.3836 557757.1238 17.3148 16.9354 PRESSURE: 132600 47.8016 106.209 -26.9186 77.1863 -153.356 -101.374 122.66 -145.032 -66.9972 GPRESSURE: 132600 85.1451 71.2225 -14.8149 123.97 -87.6366 -133.126 115.096 -75.0607 -72.8483 PRESSAVG: 132600 28.6233 -3.30891 -46.4927 -8.85924 -109.557 -87.738 32.4371 -115.866 21.0596 GPRESSAVG: 132600 30.3481 -12.6362 -55.493 -2.6439 -104.477 -98.0867 42.688 -110.689 15.5418 TIMING: 132600 CPU: 401.597, 0.00291202/step Wall: 401.597, 0.00291202/step, 0.297188 hours remaining, 204.703125 MB of memory in use. ENERGY: 132600 727.0548 2035.9706 1977.6619 114.7938 -205877.4145 17755.1575 116.2698 0.0000 34045.3587 -149105.1475 297.3266 -183150.5062 -149013.8315 298.1321 -57.5171 -25.1133 557585.8697 -19.9579 -19.5290 PRESSURE: 132640 -128.047 233.477 -255.995 199.766 35.7401 105.009 25.1295 57.4975 129.418 GPRESSURE: 132640 -80.1096 233.426 -215.519 149.604 40.7786 88.7551 -4.97785 19.2969 163.42 PRESSAVG: 132640 93.665 109.036 -101.253 68.835 -26.0926 -12.6684 134.568 -56.5539 -113.557 GPRESSAVG: 132640 93.1667 113.601 -93.262 66.9626 -21.4759 1.75512 129.952 -67.6667 -119.335 TIMING: 132640 CPU: 401.714, 0.00292993/step Wall: 401.714, 0.00292993/step, 0.298983 hours remaining, 204.703125 MB of memory in use. ENERGY: 132640 686.8479 2048.2598 1965.8838 118.7776 -206285.7002 17872.5666 117.4842 0.0000 34359.2397 -149116.6408 300.0678 -183475.8805 -149015.9318 298.8144 12.3703 41.3631 557136.6928 -15.3281 -15.8815 PRESSURE: 132680 159.782 -73.0723 -275.499 -14.4176 -345.526 69.8982 -0.977198 18.4368 -18.3805 GPRESSURE: 132680 187.456 -3.6016 -206.861 19.9091 -334.368 76.6797 17.1464 -45.0893 50.7582 PRESSAVG: 132680 -18.4755 147.816 -229.537 151.519 -106.028 -19.5528 44.5114 -72.5829 95.1782 GPRESSAVG: 132680 -19.5098 146.389 -238.435 142.054 -111.962 -28.9144 55.0523 -61.5865 103.941 TIMING: 132680 CPU: 401.83, 0.00289213/step Wall: 401.83, 0.00289213/step, 0.295094 hours remaining, 204.703125 MB of memory in use. ENERGY: 132680 720.2073 2014.0121 1990.9233 109.7315 -206087.2889 17806.7935 113.2949 0.0000 34197.9508 -149134.3756 298.6592 -183332.3264 -149034.9166 299.4633 -68.0415 -32.0512 556914.5211 -9.7750 -9.1770 PRESSURE: 132720 -25.1716 -78.3486 -247.569 33.7986 104.116 -255.738 -90.6294 -213.026 -122.007 GPRESSURE: 132720 -25.5531 -91.9959 -226.472 97.4159 134.758 -167.751 -142.775 -234.496 -50.5209 PRESSAVG: 132720 19.2008 -6.55233 -341.686 83.738 -4.18686 -49.9836 -115.319 -74.5765 -45.1894 GPRESSAVG: 132720 22.5755 -6.30448 -341.734 89.9515 -6.85951 -49.3087 -120.542 -67.722 -46.5323 TIMING: 132720 CPU: 401.945, 0.00288741/step Wall: 401.945, 0.00288741/step, 0.29458 hours remaining, 204.703125 MB of memory in use. ENERGY: 132720 737.8549 2090.4502 1964.6504 107.8279 -206372.6934 17978.9670 113.9832 0.0000 34197.9874 -149180.9724 298.6595 -183378.9598 -149094.1774 299.1244 -14.3542 19.5613 557661.2540 -10.0585 -10.2721 PRESSURE: 132760 -89.0391 -127.514 18.6844 24.1382 -273.485 -13.0298 26.8442 93.9316 -47.7928 GPRESSURE: 132760 -33.3151 -129.688 -20.4114 -3.30126 -232.908 94.038 30.4722 28.9163 -34.4254 PRESSAVG: 132760 130.898 -97.7768 -171.72 50.3865 -7.69453 -38.356 -102.585 30.6098 -23.5495 GPRESSAVG: 132760 121.628 -94.5479 -171.682 37.804 0.241189 -46.2775 -104.665 24.7032 -23.2288 TIMING: 132760 CPU: 402.062, 0.00292654/step Wall: 402.062, 0.00292653/step, 0.298539 hours remaining, 204.703125 MB of memory in use. ENERGY: 132760 739.3521 2040.7499 1979.8330 113.0869 -206286.6774 17806.5906 119.3131 0.0000 34286.5987 -149201.1530 299.4334 -183487.7517 -149105.6847 299.4201 -136.7723 -100.2161 557492.4686 33.2179 32.8800 PRESSURE: 132800 8.53917 -228.809 56.6459 -101.693 -138.963 -41.7451 23.6903 120.626 -135.741 GPRESSURE: 132800 29.92 -242.373 -4.40764 -135.381 -126.478 34.3978 -60.8055 158.491 -77.047 PRESSAVG: 132800 81.263 -156.538 -55.534 -6.5805 -4.76185 -33.6197 -67.7357 124.36 -52.3615 GPRESSAVG: 132800 86.4401 -160.705 -60.815 4.41314 -12.6929 -31.2513 -66.4321 125.663 -49.5162 TIMING: 132800 CPU: 402.18, 0.00294511/step Wall: 402.18, 0.00294512/step, 0.300402 hours remaining, 204.703125 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: 132800 752.5780 2088.8105 1996.0717 111.4965 -206502.3708 17847.8155 119.8043 0.0000 34412.7198 -149173.0745 300.5348 -183585.7943 -149076.0158 299.7190 -88.7216 -57.8684 556691.3896 8.0466 8.0770 PRESSURE: 132840 15.9806 95.3501 55.663 123.32 -106.92 -113.642 -21.819 82.6098 100.365 GPRESSURE: 132840 37.0172 95.0922 9.19437 107.538 -22.5812 -149.564 -54.2773 97.2122 106.632 PRESSAVG: 132840 26.2356 15.7547 129.444 87.0254 -20.504 -107.669 77.7263 60.5534 -38.3624 GPRESSAVG: 132840 31.772 18.5395 128.734 84.8314 -19.796 -108.779 80.7335 61.7829 -46.5514 TIMING: 132840 CPU: 402.296, 0.00290872/step Wall: 402.296, 0.00290872/step, 0.296657 hours remaining, 204.703125 MB of memory in use. ENERGY: 132840 721.5152 2070.2677 1984.8796 113.0756 -206128.7643 17837.4153 116.6867 0.0000 34111.6731 -149173.2513 297.9057 -183284.9243 -149080.7748 299.0131 3.1418 40.3562 556895.8842 -10.8769 -11.5251 PRESSURE: 132880 138.302 61.5021 138.244 16.5836 24.1815 -64.7864 5.61272 26.829 111.709 GPRESSURE: 132880 205.492 11.7236 142.898 -26.7117 5.67142 -128.281 32.6138 -5.08088 147.57 PRESSAVG: 132880 27.3223 -11.9622 119.502 -15.5118 -73.3287 -91.2316 16.7061 70.1863 30.0183 GPRESSAVG: 132880 20.6818 -7.31751 133.133 -28.4936 -67.0593 -101.367 8.38166 73.4169 31.0189 TIMING: 132880 CPU: 402.413, 0.00290727/step Wall: 402.413, 0.00290728/step, 0.296477 hours remaining, 204.703125 MB of memory in use. ENERGY: 132880 721.5593 2028.8234 1990.0801 111.8850 -206399.3191 17951.2364 119.3662 0.0000 34333.3663 -149143.0025 299.8418 -183476.3688 -149048.1314 299.1707 91.3976 119.5779 556876.6893 -5.3294 -5.1195 PRESSURE: 132920 33.4102 112.7 228.988 19.448 -343.816 160.424 21.6865 154.794 -51.4164 GPRESSURE: 132920 37.3814 147.265 243.01 -76.8775 -295.393 158.714 59.826 153.99 -8.20658 PRESSAVG: 132920 128.675 38.4462 200.726 -37.9871 -136.799 -46.4188 21.7596 -16.1563 79.6643 GPRESSAVG: 132920 125.84 32.8356 199.712 -30.9721 -139.236 -32.7706 20.8744 -27.0982 82.0598 TIMING: 132920 CPU: 402.529, 0.00291727/step Wall: 402.529, 0.00291727/step, 0.297465 hours remaining, 204.703125 MB of memory in use. ENERGY: 132920 746.0857 2046.5358 1978.9950 103.3834 -205917.3158 17686.7616 119.0557 0.0000 34049.0041 -149187.4945 297.3584 -183236.4986 -149096.6076 298.7991 -120.6075 -88.7394 557748.3564 23.8466 22.8877 PRESSURE: 132960 116.788 120.227 100.844 31.1745 -208.319 56.7537 -66.4307 40.6581 -238.03 GPRESSURE: 132960 134.263 86.8043 185.33 13.9869 -155.147 -7.8274 -72.2983 99.3379 -210.681 PRESSAVG: 132960 -2.58779 108.403 83.2328 14.4051 -106.257 63.3365 -111.446 34.9654 38.0315 GPRESSAVG: 132960 -5.5099 110.567 85.4545 16.9377 -108.128 64.6803 -113.015 37.2994 42.5494 TIMING: 132960 CPU: 402.646, 0.00292216/step Wall: 402.646, 0.00292216/step, 0.29793 hours remaining, 204.703125 MB of memory in use. ENERGY: 132960 735.0728 2066.5179 1986.8346 109.1221 -206164.5844 17754.8171 124.6352 0.0000 34247.7127 -149139.8720 299.0938 -183387.5847 -149044.1775 298.2874 -109.8536 -77.1879 558086.2177 -23.6043 -23.6960 PRESSURE: 133000 -70.8738 95.2682 80.2262 34.7189 131.097 -27.153 -28.8345 -5.48941 -71.8238 GPRESSURE: 133000 -71.8176 142.95 123.473 24.5138 201.727 -9.26215 -110.201 -79.0746 -33.8189 PRESSAVG: 133000 93.008 27.6923 220.528 -41.7714 32.9775 4.88233 93.0566 18.2418 -62.6618 GPRESSAVG: 133000 98.758 20.8358 222.009 -40.2823 32.7851 -3.47902 93.7021 19.0436 -70.2016 TIMING: 133000 CPU: 402.764, 0.00294333/step Wall: 402.764, 0.00294333/step, 0.300056 hours remaining, 204.703125 MB of memory in use. ENERGY: 133000 737.2373 2027.2663 1987.4428 122.3356 -206247.6990 17903.4854 121.3035 0.0000 34244.8753 -149103.7528 299.0690 -183348.6281 -149011.7664 298.4318 -3.8668 32.0300 557693.9655 21.1079 20.4472 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE Equilibration.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 -18.1219 -3.79056 -51.8117 0.0459062 -304.776 55.0554 -57.6061 117.852 -122.497 GPRESSURE: 133040 -16.6668 51.6358 -86.4092 -88.5382 -260.239 53.7175 -9.11349 79.4811 -76.7973 PRESSAVG: 133040 -15.1868 57.9029 -6.85756 36.8502 -21.8693 7.70695 -55.9139 44.1488 -8.60214 GPRESSAVG: 133040 -13.2562 71.0649 -16.3182 45.4085 -26.1814 8.32742 -48.1922 45.9702 -7.46519 TIMING: 133040 CPU: 402.922, 0.003949/step Wall: 402.922, 0.003949/step, 0.402535 hours remaining, 204.703125 MB of memory in use. ENERGY: 133040 664.2092 2053.1103 1966.2839 120.2392 -206054.2972 17729.1243 123.2431 0.0000 34302.2636 -149095.8235 299.5702 -183398.0872 -148996.1721 298.5686 -148.4649 -117.9010 558892.2767 -15.2194 -15.6343 PRESSURE: 133080 165.752 -213.582 -33.9684 -162.598 28.9033 83.4714 65.5921 172.598 341.897 GPRESSURE: 133080 196.584 -237.919 -86.2855 -31.8018 88.9548 141.753 2.61441 105.656 352.368 PRESSAVG: 133080 51.1095 -150.843 -131.895 -128.992 -29.7597 36.421 -88.7259 124.206 108.026 GPRESSAVG: 133080 45.6243 -149.036 -124.461 -136.376 -24.4251 31.4857 -96.9045 127.761 108.448 TIMING: 133080 CPU: 403.039, 0.00293152/step Wall: 403.039, 0.00293152/step, 0.298787 hours remaining, 204.703125 MB of memory in use. ENERGY: 133080 736.7193 2003.4805 1984.4072 117.4266 -206741.8638 18344.7004 115.2344 0.0000 34256.0565 -149183.8388 299.1667 -183439.8954 -149087.5743 299.2894 178.8508 212.6355 557871.9149 43.1253 43.2158 PRESSURE: 133120 -252.672 -90.9812 -198.312 -42.7246 -64.434 153.701 -54.0362 160.619 -113.604 GPRESSURE: 133120 -193.689 -105.771 -255.009 -62.6518 -53.4971 143.094 -41.0103 154.19 -77.7162 PRESSAVG: 133120 -82.2 -134.511 -40.2406 -81.1649 -154.502 65.7865 76.8759 108.126 62.0555 GPRESSAVG: 133120 -81.6179 -138.404 -51.9371 -87.9338 -153.104 70.2443 83.4011 102.892 61.4969 TIMING: 133120 CPU: 403.155, 0.00288778/step Wall: 403.155, 0.00288778/step, 0.294297 hours remaining, 204.703125 MB of memory in use. ENERGY: 133120 731.9095 2040.2425 1982.0228 111.9542 -205965.2151 17644.3137 109.8566 0.0000 34240.8935 -149104.0223 299.0342 -183344.9158 -149001.4258 298.8048 -143.5699 -108.3007 558249.0851 -58.2154 -57.7417 PRESSURE: 133160 -42.06 -13.0019 -238.957 83.425 -104.873 -105.738 -72.3551 -171.343 -55.4829 GPRESSURE: 133160 -20.5906 -36.8459 -310.404 217.395 -32.0833 -72.4992 -45.6092 -185.785 -56.6465 PRESSAVG: 133160 65.8359 -41.2601 -94.9174 32.3874 -34.2853 92.6584 67.5902 54.3255 50.3854 GPRESSAVG: 133160 69.1999 -47.7325 -88.4364 39.5532 -33.8356 91.6362 59.8375 53.7643 47.9312 TIMING: 133160 CPU: 403.273, 0.00296089/step Wall: 403.273, 0.00296089/step, 0.301714 hours remaining, 204.703125 MB of memory in use. ENERGY: 133160 765.9400 2065.0275 1985.9935 119.1682 -206301.2537 17816.1165 113.0130 0.0000 34279.1485 -149156.8466 299.3683 -183435.9951 -149058.5556 298.9608 -67.4719 -36.4401 556897.4618 27.3120 27.7652 PRESSURE: 133200 63.1617 -19.6209 67.639 26.3043 -116.753 -106.509 180.894 -190.22 250.549 GPRESSURE: 133200 106.689 -21.884 172.076 -18.6994 -114.531 -178.452 131.665 -74.2412 307.323 PRESSAVG: 133200 92.2743 15.4945 -130.498 93.2347 -134.622 -5.57966 9.74356 -97.0038 26.0769 GPRESSAVG: 133200 96.8272 20.1725 -130.004 91.1545 -139.95 -2.34898 9.40087 -87.3897 27.4958 TIMING: 133200 CPU: 403.391, 0.00294575/step Wall: 403.391, 0.00294575/step, 0.300139 hours remaining, 204.703125 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: 133200 730.0259 2029.5272 1971.5013 116.8832 -206428.0418 18111.0697 112.8831 0.0000 34225.5978 -149130.5537 298.9007 -183356.1515 -149036.6569 299.2278 65.6526 99.8270 557274.0433 -5.4236 -5.2091 PRESSURE: 133240 -20.9152 -64.4549 -42.772 -132.293 104.463 85.8552 -12.2592 56.9901 -13.1285 GPRESSURE: 133240 6.93635 -48.0155 -58.8064 -154.072 186.01 -58.2036 -11.0008 41.0426 -15.7283 PRESSAVG: 133240 157.253 -85.3926 40.7876 -97.9222 -6.61008 -62.8896 110.095 -109.604 -15.0073 GPRESSAVG: 133240 149.65 -87.468 39.3155 -89.7897 -4.60045 -62.889 123.666 -114.116 -9.61345 TIMING: 133240 CPU: 403.509, 0.00295687/step Wall: 403.509, 0.00295687/step, 0.301239 hours remaining, 204.703125 MB of memory in use. ENERGY: 133240 730.5732 2108.3427 1989.4714 122.1493 -206461.0813 17973.7605 111.0160 0.0000 34267.3878 -149158.3805 299.2656 -183425.7683 -149062.8041 298.8253 23.4730 59.0728 556232.1176 45.2119 45.1455 PRESSURE: 133280 -59.1516 -17.1996 39.4179 -109.188 -267.452 61.704 81.151 93.5829 -454.078 GPRESSURE: 133280 -65.5439 8.40993 21.966 -96.4018 -265.953 31.3868 -11.3697 183.025 -342.778 PRESSAVG: 133280 4.05942 -13.6996 95.6667 -101.23 34.2574 54.5583 140.145 59.8076 57.8232 GPRESSAVG: 133280 14.1514 -13.7423 96.4511 -109.578 34.4392 47.129 133.265 64.4282 46.248 TIMING: 133280 CPU: 403.627, 0.00293532/step Wall: 403.627, 0.00293532/step, 0.299011 hours remaining, 204.703125 MB of memory in use. ENERGY: 133280 751.2680 2060.7715 1969.0559 97.4240 -205959.9239 17452.3224 118.9739 0.0000 34321.5541 -149188.5541 299.7387 -183510.1083 -149087.9946 300.6858 -260.2271 -224.7582 557162.0211 32.0467 31.6129 PRESSURE: 133320 -179.384 1.35939 -85.8033 -73.5184 -197.103 -5.43116 -66.8666 -44.2514 -119.752 GPRESSURE: 133320 -147.628 112.813 -30.6962 -172.306 -125.565 30.5871 -81.2746 -21.3086 -139.791 PRESSAVG: 133320 73.2205 30.2476 -22.1073 -48.116 -94.8912 -7.40589 0.436743 -3.83029 -70.9665 GPRESSAVG: 133320 70.4051 21.0772 -21.1061 -36.1366 -97.4912 3.94789 0.937707 -10.2484 -65.5363 TIMING: 133320 CPU: 403.743, 0.00291661/step Wall: 403.743, 0.00291661/step, 0.297073 hours remaining, 204.769531 MB of memory in use. ENERGY: 133320 727.4259 2054.4606 1978.1886 128.1101 -205640.1721 17463.1962 121.1255 0.0000 34016.4724 -149151.1928 297.0743 -183167.6652 -149058.9641 298.2504 -165.4133 -137.6610 557175.9111 -30.8791 -30.8741 PRESSURE: 133360 -219.508 123.866 77.3621 54.8042 -182.026 93.0605 32.1603 -1.52115 -207.263 GPRESSURE: 133360 -194.161 162.375 93.3001 42.2018 -139.884 -38.7682 12.3852 94.163 -176.16 PRESSAVG: 133360 20.6575 87.8307 -24.6423 3.41909 -87.6399 46.6184 -35.553 -21.8563 47.39 GPRESSAVG: 133360 13.8774 104.73 -27.8767 -8.78352 -86.202 43.5544 -36.5203 -20.384 53.5238 TIMING: 133360 CPU: 403.862, 0.00295407/step Wall: 403.862, 0.00295407/step, 0.300856 hours remaining, 204.972656 MB of memory in use. ENERGY: 133360 731.4113 2029.8273 1988.9830 110.6441 -205665.5666 17565.1620 124.8145 0.0000 34051.8723 -149062.8521 297.3835 -183114.7244 -148963.7011 298.8820 -202.9325 -170.0683 557406.1253 -6.5308 -6.2669 PRESSURE: 133400 -42.118 30.6877 -19.47 55.4747 12.8018 -6.69977 -72.0398 -155.101 53.6493 GPRESSURE: 133400 18.2371 -57.9048 35.4614 68.284 20.9575 -92.2787 -140.767 -84.1777 93.913 PRESSAVG: 133400 -24.045 102.405 -20.8368 89.0989 33.7213 130.729 -95.9778 6.32194 -56.5644 GPRESSAVG: 133400 -26.0016 93.8246 -18.9772 92.6844 34.6166 131.955 -106.956 8.63442 -55.2991 TIMING: 133400 CPU: 403.978, 0.00291916/step Wall: 403.978, 0.00291917/step, 0.297268 hours remaining, 204.972656 MB of memory in use. ENERGY: 133400 705.8034 2060.7599 1980.6323 122.8127 -206065.7054 17799.7315 128.4806 0.0000 34227.4717 -149040.0132 298.9170 -183267.4849 -148949.1681 298.9906 8.1110 44.3692 556056.9072 -15.6294 -15.5614 PRESSURE: 133440 2.34407 -159.688 -47.2772 -70.0913 -46.6239 195.747 6.04545 2.53778 -12.9113 GPRESSURE: 133440 32.9244 -153.364 30.7999 -0.131829 -38.4205 205.213 -28.9919 48.1714 63.096 PRESSAVG: 133440 -45.1995 -79.2394 -78.6994 -12.8556 -41.7779 135.781 -77.4146 -47.8148 62.6809 GPRESSAVG: 133440 -36.0395 -70.1042 -71.7467 -6.01748 -46.6477 129.413 -69.0684 -44.4964 58.7919 TIMING: 133440 CPU: 404.095, 0.00290735/step Wall: 404.095, 0.00290735/step, 0.296033 hours remaining, 204.972656 MB of memory in use. ENERGY: 133440 706.5352 2104.0204 1981.9725 110.4622 -205893.4647 17786.6011 116.8403 0.0000 34078.6069 -149008.4261 297.6169 -183087.0330 -148911.6600 299.2473 -19.0637 19.2000 557157.0825 -8.0988 -7.9651 PRESSURE: 133480 -92.4941 -190.227 -101.664 -120.333 -306.351 79.9692 -63.4451 -101.965 -196.651 GPRESSURE: 133480 -85.2912 -323.952 -106.735 -98.3776 -240.368 128.416 -46.0991 -136.241 -159.708 PRESSAVG: 133480 114.232 -175.647 -116.798 -87.3958 -66.382 156.202 -66.7036 -19.5945 4.05915 GPRESSAVG: 133480 109.845 -178.128 -117.492 -101.91 -63.6744 172.31 -62.9306 -28.0222 5.85927 TIMING: 133480 CPU: 404.213, 0.00295051/step Wall: 404.213, 0.00295051/step, 0.300394 hours remaining, 204.972656 MB of memory in use. ENERGY: 133480 738.0019 2054.2423 1964.8504 117.3523 -206021.5406 17674.0557 116.8491 0.0000 34367.5104 -148988.6785 300.1400 -183356.1890 -148896.3172 299.3098 -198.4985 -161.7889 557814.4261 17.3029 17.3434 PRESSURE: 133520 8.46739 -203.617 81.8052 -207.993 100.209 281.45 67.2605 110.368 67.316 GPRESSURE: 133520 18.3777 -168.382 105.841 -213.809 118.862 296.632 69.67 37.4141 145.873 PRESSAVG: 133520 59.5243 -194.843 16.8586 -170.035 30.2337 252.324 30.1251 67.7799 -61.0134 GPRESSAVG: 133520 62.7396 -192.731 8.30414 -172.846 29.7932 248.166 35.9542 61.3461 -63.5976 TIMING: 133520 CPU: 404.33, 0.00293017/step Wall: 404.33, 0.00293017/step, 0.298291 hours remaining, 204.972656 MB of memory in use. ENERGY: 133520 720.6625 2048.6664 1967.8696 124.7755 -206125.4570 18007.7542 120.3351 0.0000 34148.7560 -148986.6377 298.2296 -183135.3937 -148883.9058 299.3491 58.6642 94.3708 558007.5521 9.5815 9.6451 PRESSURE: 133560 123.44 1.78841 99.2688 -1.84782 24.4382 265.459 73.7559 134.699 -119.183 GPRESSURE: 133560 165.208 60.07 106.854 -53.5437 73.9505 232.508 95.063 233.804 -111.69 PRESSAVG: 133560 70.5621 -54.8328 104.955 -51.8296 81.2402 297.042 79.4771 154.364 -96.1032 GPRESSAVG: 133560 62.4717 -55.0711 101.65 -46.4683 90.124 291.478 86.0152 163.726 -96.9412 TIMING: 133560 CPU: 404.447, 0.00294109/step Wall: 404.447, 0.00294109/step, 0.29937 hours remaining, 204.972656 MB of memory in use. ENERGY: 133560 734.8288 2049.8904 1985.0996 112.6390 -206225.3583 17970.8471 125.3200 0.0000 34127.7316 -149119.0017 298.0460 -183246.7333 -149024.0948 299.1648 9.5650 42.4893 557674.6132 18.5664 18.5515 PRESSURE: 133600 -116.108 -64.2834 302.983 -65.7197 36.551 -67.8187 315.475 -72.058 -100.631 GPRESSURE: 133600 -121.965 -60.223 214.086 -62.1093 61.2816 -104.968 389.146 -45.0182 -38.9777 PRESSAVG: 133600 -177.119 -82.9 95.3491 -82.2447 74.7512 115.471 100.217 40.586 -82.313 GPRESSAVG: 133600 -171.519 -99.8618 99.5801 -79.6636 67.534 112.679 104.052 41.1374 -81.705 TIMING: 133600 CPU: 404.563, 0.00288737/step Wall: 404.563, 0.00288738/step, 0.293871 hours remaining, 204.972656 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: 133600 701.0331 2083.5229 1980.6982 124.8741 -206239.6543 17889.3612 120.4723 0.0000 34218.8773 -149120.8153 298.8420 -183339.6925 -149026.5336 298.2714 -60.0627 -33.2202 558464.7041 -61.5602 -61.8968 PRESSURE: 133640 -219.177 -157.437 102.757 -168.523 -141.195 95.1724 116.38 112.168 -237.129 GPRESSURE: 133640 -179.523 -122.948 100.184 -185.365 -193.421 122.641 178.152 106.638 -135.563 PRESSAVG: 133640 -165.902 -48.6146 179.336 -56.2012 184.596 1.76726 183.849 22.3823 43.9323 GPRESSAVG: 133640 -168.714 -32.1918 177.189 -60.2155 185.348 6.99159 173.029 24.9741 44.8948 TIMING: 133640 CPU: 404.68, 0.00292874/step Wall: 404.68, 0.00292874/step, 0.298048 hours remaining, 204.972656 MB of memory in use. ENERGY: 133640 718.3532 2076.8233 1976.0956 122.0259 -206141.7537 17738.9085 112.7190 0.0000 34303.1001 -149093.7280 299.5775 -183396.8281 -148999.3956 298.6454 -199.1668 -169.5025 559032.8803 20.8752 20.5095 PRESSURE: 133680 -168.208 -94.3173 -80.2557 -128.587 136.512 194.164 -179.91 255.905 -106.817 GPRESSURE: 133680 -80.3028 -97.4722 7.06038 -123.309 110.905 97.6245 -92.8569 181.066 -69.7328 PRESSAVG: 133680 53.6802 -99.8137 78.6464 -123.221 -39.3289 63.5743 42.4914 106.743 -40.3878 GPRESSAVG: 133680 57.6902 -100.038 93.8148 -128.138 -41.135 60.3134 44.3794 99.3876 -42.9571 TIMING: 133680 CPU: 404.797, 0.00291443/step Wall: 404.797, 0.00291443/step, 0.296559 hours remaining, 204.972656 MB of memory in use. ENERGY: 133680 723.9376 2051.2807 1981.9582 124.5715 -206088.2612 17854.5221 119.5174 0.0000 34149.4742 -149082.9993 298.2359 -183232.4735 -148983.6117 298.6860 -46.1710 -13.0436 558797.0247 -8.6788 -8.8006 PRESSURE: 133720 137.692 -55.4121 94.4606 -84.6741 -174.155 -177.437 57.6384 -90.424 -72.5381 GPRESSURE: 133720 137.419 -38.6068 124.419 -105.789 -121.132 -150.783 58.7877 -21.6241 -6.66464 PRESSAVG: 133720 73.0524 -131.675 111.31 -167.214 41.7349 -19.3327 39.913 53.3092 70.1021 GPRESSAVG: 133720 69.692 -132.789 105.422 -157.608 41.1008 -23.2091 44.975 57.3316 74.1929 TIMING: 133720 CPU: 404.914, 0.00292974/step Wall: 404.914, 0.00292974/step, 0.298085 hours remaining, 204.972656 MB of memory in use. ENERGY: 133720 726.1707 2073.3288 1986.7417 113.8489 -206413.9484 17899.6353 128.2208 0.0000 34408.7105 -149077.2918 300.4998 -183486.0022 -148977.4492 299.3967 -36.3337 3.2074 557475.6741 61.6298 61.6619 PRESSURE: 133760 41.8861 -11.9869 58.9057 20.534 -93.7336 -10.8867 56.5351 105.787 133.817 GPRESSURE: 133760 70.8144 -48.1328 40.208 17.1981 -15.5542 -62.4788 70.2223 61.5427 140.77 PRESSAVG: 133760 29.26 -65.685 79.3793 -63.1158 -59.9768 28.9817 55.2288 119.164 25.2231 GPRESSAVG: 133760 31.8507 -67.6597 78.253 -70.9738 -61.9853 29.4112 42.7559 116.524 25.6283 TIMING: 133760 CPU: 405.03, 0.00290822/step Wall: 405.03, 0.00290822/step, 0.295863 hours remaining, 204.972656 MB of memory in use. ENERGY: 133760 765.2887 2080.4881 1965.0579 101.8925 -206411.8780 18049.4859 109.8252 0.0000 34311.0575 -149028.7820 299.6470 -183339.8395 -148928.5785 299.6426 27.3233 65.3433 557009.9632 -1.8312 -1.5021 PRESSURE: 133800 -135.789 -68.4808 -128.741 3.79366 -119.986 44.7798 -79.2386 189.267 -236.063 GPRESSURE: 133800 -112.341 -135.357 -154.252 90.4596 -81.6793 46.0915 -71.9647 208.975 -209.607 PRESSAVG: 133800 20.3057 -100.172 12.5734 -44.5936 -15.4177 -105.163 32.4817 40.7568 13.7777 GPRESSAVG: 133800 16.6762 -101.339 22.5729 -35.3894 -11.1479 -106.995 33.5974 45.0677 11.0686 TIMING: 133800 CPU: 405.147, 0.0029086/step Wall: 405.147, 0.0029086/step, 0.29587 hours remaining, 204.972656 MB of memory in use. ENERGY: 133800 725.5357 2056.7076 2026.7379 103.0667 -206078.4488 17707.0448 113.6099 0.0000 34277.1609 -149068.5854 299.3510 -183345.7463 -148970.9252 299.9309 -163.9457 -134.5424 557574.1278 6.2219 5.5323 PRESSURE: 133840 -166.347 -172.114 -72.8323 -100.667 -126.404 -56.1481 -62.2624 25.8036 7.33032 GPRESSURE: 133840 -125.717 -144.798 -21.8435 -78.2299 -50.3028 -69.366 -112.981 81.95 -5.07095 PRESSAVG: 133840 -57.6355 -144.952 2.70829 -75.5539 35.4999 -77.7961 34.6522 33.7112 -71.5655 GPRESSAVG: 133840 -51.977 -146.691 -10.1264 -70.4078 30.6447 -74.1786 29.3957 35.0614 -72.3663 TIMING: 133840 CPU: 405.263, 0.00291566/step Wall: 405.263, 0.00291566/step, 0.296555 hours remaining, 204.972656 MB of memory in use. ENERGY: 133840 741.6756 2059.1810 1983.6442 113.0079 -206139.4008 17849.2180 120.8411 0.0000 34240.7324 -149031.1007 299.0328 -183271.8332 -148934.4508 299.6009 -95.1401 -60.3635 557521.0546 -31.2337 -31.2329 PRESSURE: 133880 -278.729 -0.182275 -52.416 45.8104 -28.442 -213.277 -88.67 -136.02 8.07521 GPRESSURE: 133880 -242.539 6.80211 -71.6861 51.2693 -1.2365 -184.677 -83.424 -81.7604 38.8846 PRESSAVG: 133880 -139.714 -81.0318 -134.295 -24.21 56.8078 -181.904 -143.018 -96.4191 153.762 GPRESSAVG: 133880 -144.971 -73.2279 -135.143 -29.0589 58.6323 -179.251 -133.387 -96.4548 155.852 TIMING: 133880 CPU: 405.378, 0.00286778/step Wall: 405.378, 0.00286778/step, 0.291653 hours remaining, 204.972656 MB of memory in use. ENERGY: 133880 730.7595 2126.7358 1951.8470 126.6244 -205873.2063 17713.0272 113.2687 0.0000 34076.7843 -149034.1594 297.6010 -183110.9437 -148935.9157 298.6679 -99.6986 -68.2968 558379.9954 23.6186 23.1709 PRESSURE: 133920 36.2843 -58.147 72.6781 -58.4771 -221.127 -74.1874 -31.0575 2.46579 -7.84897 GPRESSURE: 133920 22.5632 -122.886 99.3405 81.9361 -184.834 -111.846 -62.1094 54.9437 69.6718 PRESSAVG: 133920 -67.0314 -81.206 -16.8547 -46.8049 -106.817 -12.6188 -79.9695 61.1743 123.053 GPRESSAVG: 133920 -69.6073 -91.3444 -14.0777 -52.1696 -105.52 -8.9396 -94.7023 56.4697 124.778 TIMING: 133920 CPU: 405.493, 0.00287248/step Wall: 405.493, 0.00287248/step, 0.2921 hours remaining, 204.972656 MB of memory in use. ENERGY: 133920 741.8654 2055.2709 1994.4921 119.0248 -206078.3240 17745.6901 108.7220 0.0000 34311.6126 -149001.6460 299.6518 -183313.2586 -148913.3826 298.7326 -64.2306 -30.8663 558958.4270 -16.9316 -16.7831 PRESSURE: 133960 -159.001 173.33 205.617 145.178 -252.758 -216.499 2.34917 -93.6886 30.4024 GPRESSURE: 133960 -73.445 178.35 237.975 95.6935 -208.51 -266.233 16.9719 -37.2368 9.34758 PRESSAVG: 133960 -1.44598 25.2484 133.577 4.36725 -171.063 -84.2023 -33.2839 21.4987 195.604 GPRESSAVG: 133960 4.49724 34.9042 131.429 1.43858 -172.489 -85.5825 -11.3019 16.3911 191.164 TIMING: 133960 CPU: 405.61, 0.00292293/step Wall: 405.61, 0.0029229/step, 0.297194 hours remaining, 204.972656 MB of memory in use. ENERGY: 133960 737.8845 2058.1440 1964.2013 119.1737 -206019.3896 17715.5085 115.2489 0.0000 34327.4805 -148981.7480 299.7904 -183309.2286 -148883.5387 298.7729 -127.1190 -90.8691 559015.9540 7.6984 7.7240 PRESSURE: 134000 -259.765 251.798 52.9471 179.299 97.2002 -58.2325 -89.8818 63.9671 -236.682 GPRESSURE: 134000 -272.333 192.628 60.8478 240.079 133.531 -102.622 -72.4119 115.603 -156.869 PRESSAVG: 134000 -7.05329 227.366 181.329 177.044 9.78173 -119.861 2.87238 7.39144 -10.0929 GPRESSAVG: 134000 -6.25104 217.287 175.084 175.906 5.56 -125.109 -3.47924 13.8481 -6.12229 TIMING: 134000 CPU: 405.727, 0.00294046/step Wall: 405.727, 0.00294049/step, 0.29895 hours remaining, 204.972656 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: 134000 748.9274 2072.1927 1986.8553 111.5034 -206161.6718 17868.8072 111.4852 0.0000 34364.0026 -148897.8981 300.1094 -183261.9007 -148800.3275 299.4703 -133.0822 -98.5571 558345.2665 -2.4548 -2.2711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE Equilibration.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 215.021 139.244 -53.1884 28.8111 138.908 -132.146 -117.428 -50.2961 289.479 GPRESSURE: 134040 211.79 128.562 -56.7215 62.4104 235.185 -77.244 -136.243 -15.772 298.283 PRESSAVG: 134040 -85.0332 53.9767 -37.1952 -30.2308 42.2593 -21.7904 -140.595 82.1163 -24.713 GPRESSAVG: 134040 -89.94 59.6697 -35.8253 -23.7614 45.9532 -16.7341 -142.764 83.2329 -23.5286 TIMING: 134040 CPU: 405.862, 0.0033544/step Wall: 405.862, 0.0033544/step, 0.340993 hours remaining, 204.972656 MB of memory in use. ENERGY: 134040 705.8888 2073.7937 1990.2308 110.1882 -206556.2768 18181.1253 111.8011 0.0000 34451.5187 -148931.7302 300.8737 -183383.2489 -148839.8677 300.3292 214.4694 248.4194 557191.6199 -22.4956 -22.5051 PRESSURE: 134080 -131.226 -14.7303 -145.58 -139.764 -28.3343 39.3144 -127.933 93.3127 -34.2416 GPRESSURE: 134080 -118.373 -137.067 -117.263 -59.8993 7.28686 -52.0294 -152.493 159.853 15.8998 PRESSAVG: 134080 28.8379 98.4179 -75.5316 -24.89 -13.8945 50.5437 -96.1847 97.1895 28.2807 GPRESSAVG: 134080 29.3966 96.3838 -66.7215 -24.0366 -10.8298 46.0414 -90.2411 96.7403 25.119 TIMING: 134080 CPU: 405.978, 0.00290271/step Wall: 405.978, 0.00290271/step, 0.295044 hours remaining, 204.972656 MB of memory in use. ENERGY: 134080 707.6062 2108.2385 1960.8293 109.0130 -205907.1351 17817.0407 115.7584 0.0000 34237.9223 -148850.7266 299.0083 -183088.6489 -148742.6772 300.1992 -64.6005 -31.7288 558832.6551 14.4080 14.5619 PRESSURE: 134120 56.3862 136.68 -202.513 -2.16166 -99.883 110.98 -135.833 111.108 -203.614 GPRESSURE: 134120 87.0039 185.441 -146.454 -40.9657 -52.4921 152.378 -118.784 108.897 -186.256 PRESSAVG: 134120 84.3933 50.8948 -243.775 -84.4524 24.369 96.2001 -190.107 133.914 -143.745 GPRESSAVG: 134120 80.6479 61.5112 -245.418 -88.4976 26.628 84.3852 -189.537 143.252 -142.687 TIMING: 134120 CPU: 406.094, 0.00290759/step Wall: 406.094, 0.00290759/step, 0.295509 hours remaining, 204.972656 MB of memory in use. ENERGY: 134120 768.6682 2077.7974 1968.9989 123.4161 -206090.0013 17858.4087 115.5136 0.0000 34293.8338 -148883.3646 299.4966 -183177.1984 -148792.1364 300.1937 -82.3703 -50.5814 559016.6700 -11.6608 -11.8036 PRESSURE: 134160 339.911 -204.916 -141.463 -266.255 196.927 264.946 -67.2877 149.662 -2.50204 GPRESSURE: 134160 376.291 -173.349 -156.665 -341.784 252.708 308.309 -71.2993 99.3065 0.910805 PRESSAVG: 134160 40.5568 -60.9553 -109.511 -164.146 13.0366 176.698 -39.8891 134.235 -2.28343 GPRESSAVG: 134160 43.7065 -64.0321 -113.126 -165.477 12.3105 192.257 -39.5646 126.585 -3.87786 TIMING: 134160 CPU: 406.21, 0.00289746/step Wall: 406.21, 0.00289746/step, 0.294446 hours remaining, 204.972656 MB of memory in use. ENERGY: 134160 723.0559 2045.6747 1990.6660 102.4992 -206199.8994 18115.5836 107.0275 0.0000 34352.1367 -148763.2557 300.0058 -183115.3924 -148657.8777 299.9062 178.1122 209.9698 558124.4902 17.1033 17.3797 PRESSURE: 134200 110.725 70.0573 -255.539 72.3979 119.108 277.539 -225.834 57.692 149.561 GPRESSURE: 134200 92.8589 43.5968 -319.039 24.6025 181.95 239.127 -119.637 63.2341 225.267 PRESSAVG: 134200 30.4966 23.9015 -180.015 1.21946 -2.06008 313.478 -129.564 133.902 -98.4495 GPRESSAVG: 134200 30.912 15.0067 -179.301 1.36582 -5.94855 312.172 -132.931 132.549 -94.2306 TIMING: 134200 CPU: 406.328, 0.00295191/step Wall: 406.328, 0.00295191/step, 0.299947 hours remaining, 204.972656 MB of memory in use. ENERGY: 134200 722.0552 2161.7506 1953.7114 117.9809 -206103.7875 18011.2624 108.9093 0.0000 34175.3544 -148852.7632 298.4619 -183028.1176 -148760.4013 299.3177 126.4647 166.6920 557536.9976 -23.3377 -23.0890 PRESSURE: 134240 154.66 202.117 114.519 208.656 -41.6148 -40.7302 129.078 -292.408 287.712 GPRESSURE: 134240 200.68 196.615 48.1044 206.855 -34.7148 -37.2613 104.404 -225.758 325.979 PRESSAVG: 134240 45.3945 51.9355 -25.0898 58.8123 -17.9669 248.543 0.177976 -2.53626 111.083 GPRESSAVG: 134240 50.0343 50.778 -33.0962 59.7851 -16.5993 245.46 7.3569 -1.89298 105.083 TIMING: 134240 CPU: 406.444, 0.00290084/step Wall: 406.444, 0.00290084/step, 0.294725 hours remaining, 204.972656 MB of memory in use. ENERGY: 134240 744.8436 2099.2420 1987.6656 132.6252 -206347.2499 17968.6512 111.8081 0.0000 34448.1342 -148854.2799 300.8441 -183302.4141 -148746.3067 300.3957 133.5859 163.9814 557018.0799 46.1703 46.1726 PRESSURE: 134280 -30.5597 -71.1432 -221.103 -47.8196 -89.525 140.29 -134.829 7.78252 -340.907 GPRESSURE: 134280 -33.8994 -37.126 -287.248 -50.1184 -49.472 54.536 -79.3216 9.02943 -273.183 PRESSAVG: 134280 -41.7736 53.5219 -13.2142 64.7266 1.92214 90.9663 34.6542 -117.42 -41.179 GPRESSAVG: 134280 -43.1035 60.9992 -4.12064 66.424 -0.990648 98.6356 36.4257 -112.95 -35.6505 TIMING: 134280 CPU: 406.56, 0.00290369/step Wall: 406.56, 0.00290369/step, 0.294983 hours remaining, 204.972656 MB of memory in use. ENERGY: 134280 756.9951 2136.4394 1972.4962 120.0654 -205661.2458 17533.5259 112.3964 0.0000 34265.1655 -148764.1618 299.2462 -183029.3273 -148666.7327 300.6606 -153.6638 -118.8514 558042.8022 -27.0101 -26.5815 PRESSURE: 134320 -288.129 40.3272 17.1056 114.934 -229.141 -254.644 7.57992 -220.674 -202.794 GPRESSURE: 134320 -275.364 90.813 -34.2305 76.0121 -165.856 -265.33 -32.4171 -149.746 -183.89 PRESSAVG: 134320 69.7783 25.9378 -102.04 82.2962 39.0257 -100.6 -37.8114 -146.222 -20.4833 GPRESSAVG: 134320 65.6804 22.008 -108.172 85.4302 42.0064 -105.392 -44.2693 -150.593 -18.9478 TIMING: 134320 CPU: 406.677, 0.00292178/step Wall: 406.677, 0.00292178/step, 0.296788 hours remaining, 204.972656 MB of memory in use. ENERGY: 134320 752.7511 2067.2586 2027.5835 113.8866 -205689.4964 17434.8165 111.0567 0.0000 34318.3911 -148863.7522 299.7110 -183182.1433 -148761.8259 300.0579 -240.0214 -208.3701 557597.6599 29.4402 29.5797 PRESSURE: 134360 -201.555 48.1424 -53.9042 80.5563 0.977344 -329.989 -128.459 -182.037 -216.909 GPRESSURE: 134360 -185.53 109.239 -33.0875 104.927 61.1692 -455.507 -101.184 -121.408 -183.133 PRESSAVG: 134360 -78.9342 -47.9009 54.1575 14.8025 76.2418 -209.483 -2.3455 -112.251 -88.5491 GPRESSAVG: 134360 -75.6694 -42.0149 62.6167 10.6832 74.8509 -211.441 -9.61659 -116.338 -90.5648 TIMING: 134360 CPU: 406.793, 0.00291265/step Wall: 406.793, 0.00291265/step, 0.295828 hours remaining, 204.972656 MB of memory in use. ENERGY: 134360 788.4756 2069.3378 2003.8784 117.9602 -206171.2559 17846.2425 106.9194 0.0000 34326.5754 -148911.8666 299.7825 -183238.4420 -148826.5204 299.7679 -139.1621 -102.4977 556955.9504 -30.4138 -30.4611 PRESSURE: 134400 -86.612 55.4873 151.417 25.3203 -21.8478 -236.41 85.4809 -84.1442 -35.7744 GPRESSURE: 134400 -54.2219 34.4326 267.453 -25.2245 -1.55788 -276.649 -25.1644 -73.9679 -5.25128 PRESSAVG: 134400 -4.42814 89.875 107.027 82.0543 37.2115 -176.943 18.4516 -31.1064 -109.208 GPRESSAVG: 134400 -5.80965 82.5032 104.181 81.4813 41.481 -168.079 23.9566 -32.7807 -112.308 TIMING: 134400 CPU: 406.91, 0.00291627/step Wall: 406.91, 0.00291628/step, 0.296164 hours remaining, 204.972656 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: 134400 740.6126 2064.4956 1996.1564 110.4465 -205932.2854 17734.2246 111.9032 0.0000 34307.2714 -148867.1751 299.6139 -183174.4466 -148769.9130 300.0751 -48.0781 -20.3437 555844.4678 -25.4750 -25.5454 PRESSURE: 134440 -34.6358 50.3634 229.621 -0.637536 -53.7459 -112.062 264.228 -37.2536 -51.5142 GPRESSURE: 134440 8.82575 -1.8224 220.801 -0.35602 -34.0328 -105.446 228.325 -43.6627 -15.0709 PRESSAVG: 134440 11.0369 92.5148 102.902 53.5709 54.0091 -159.861 87.9405 -26.4551 -30.1138 GPRESSAVG: 134440 15.063 92.1302 105.238 47.991 43.5119 -165.83 77.2491 -17.4022 -24.448 TIMING: 134440 CPU: 407.026, 0.00289049/step Wall: 407.026, 0.00289049/step, 0.293513 hours remaining, 204.972656 MB of memory in use. ENERGY: 134440 769.8445 2113.4057 1993.9542 102.4815 -206021.3088 17878.8232 117.2614 0.0000 34094.9365 -148950.6019 297.7596 -183045.5384 -148854.1532 299.0593 -46.6320 -13.4260 555247.8933 11.6441 11.3756 PRESSURE: 134480 213.958 80.7391 -141.185 53.2907 -35.1073 -69.8645 -26.2346 -63.0774 -192.758 GPRESSURE: 134480 296.68 83.6819 -123.066 38.4296 20.7361 -52.4441 -82.3044 -154.667 -232.562 PRESSAVG: 134480 125.744 77.6783 -35.7476 29.8317 -36.5239 -80.0211 42.6464 -46.9567 -4.13261 GPRESSAVG: 134480 126.83 83.8294 -30.6158 39.1216 -29.0922 -75.9514 42.8562 -57.6247 -11.973 TIMING: 134480 CPU: 407.141, 0.00289402/step Wall: 407.141, 0.00289402/step, 0.293839 hours remaining, 204.972656 MB of memory in use. ENERGY: 134480 764.1188 2093.7640 1983.6795 108.6283 -206082.1935 17838.9425 134.9741 0.0000 34227.9447 -148930.1415 298.9212 -183158.0863 -148829.7135 300.0881 -4.6360 28.2847 555490.3328 28.3623 28.5882 PRESSURE: 134520 -277.979 -33.4901 99.6273 -50.7609 -156.084 -85.6943 232.402 -70.0442 113.47 GPRESSURE: 134520 -172.264 -33.9721 15.1338 20.4943 -128.755 -120.505 290.621 -19.9757 83.6414 PRESSAVG: 134520 116.928 57.0548 -87.4011 34.795 -111.527 -73.2452 32.2319 -67.1344 16.0033 GPRESSAVG: 134520 115.982 61.5103 -89.6815 33.8099 -114.654 -73.2031 40.3859 -64.3313 20.7882 TIMING: 134520 CPU: 407.257, 0.00288707/step Wall: 407.257, 0.00288707/step, 0.293102 hours remaining, 204.972656 MB of memory in use. ENERGY: 134520 727.6755 2055.0255 1968.8181 137.0372 -206197.0340 17680.8965 120.3299 0.0000 34580.5052 -148926.7461 302.0002 -183507.2513 -148828.6161 300.3295 -106.8643 -72.4593 554732.8248 7.1350 7.3721 PRESSURE: 134560 13.9626 63.8416 -218.745 118.177 -74.9462 -182.875 -38.4299 -113.122 -58.4021 GPRESSURE: 134560 44.5054 99.1082 -189.733 118.58 -48.3236 -199.189 -28.4371 -120.819 -4.76536 PRESSAVG: 134560 -1.89718 -7.3134 -40.4941 5.92624 -110.574 -126.933 115.415 -90.1146 63.1089 GPRESSAVG: 134560 -4.59572 -21.84 -41.0475 17.236 -107.838 -125.066 103.956 -91.4785 64.2403 TIMING: 134560 CPU: 407.374, 0.00291845/step Wall: 407.374, 0.00291845/step, 0.296255 hours remaining, 204.972656 MB of memory in use. ENERGY: 134560 753.4619 2046.8168 1972.0922 131.4646 -206057.6602 17753.5357 110.7676 0.0000 34350.3479 -148939.1736 299.9901 -183289.5215 -148842.8580 300.4763 -39.7953 -2.8612 554808.6037 -16.4541 -16.0645 PRESSURE: 134600 -66.7481 74.319 -123.33 121.842 -44.6422 -64.4871 68.4391 114.883 323.844 GPRESSURE: 134600 -103.644 17.8469 -168.219 48.9835 -6.82677 -100.606 90.775 129.313 398.866 PRESSAVG: 134600 -10.6968 -30.2925 -119.291 25.0902 -121.436 -151.955 72.0689 -25.0127 -16.9903 GPRESSAVG: 134600 -8.82805 -30.8332 -137.975 23.0582 -126.284 -154.023 91.1431 -20.4363 -14.4404 TIMING: 134600 CPU: 407.492, 0.00295385/step Wall: 407.492, 0.00295386/step, 0.299816 hours remaining, 204.972656 MB of memory in use. ENERGY: 134600 744.2873 2114.4663 1977.8833 114.6816 -205944.8053 17757.1017 109.5422 0.0000 34275.4712 -148851.3717 299.3362 -183126.8429 -148758.1968 299.2129 70.8178 96.1317 555631.1246 -49.7076 -49.8507 PRESSURE: 134640 144.849 -148.369 72.7087 -122.238 116.337 -382.203 158.88 -192.958 143.196 GPRESSURE: 134640 152.236 -103.907 62.9641 -125.61 188.894 -391.796 207.113 -141.531 158.83 PRESSAVG: 134640 -13.1626 -37.0252 -127.168 10.0601 75.0852 -208.275 20.0343 -17.638 88.5472 GPRESSAVG: 134640 -8.32928 -20.7842 -111.928 -2.98345 76.1275 -216.672 4.54727 -8.25045 82.6318 TIMING: 134640 CPU: 407.611, 0.00297093/step Wall: 407.611, 0.00297093/step, 0.301516 hours remaining, 204.972656 MB of memory in use. ENERGY: 134640 716.8803 2062.6470 2000.8330 110.3316 -206228.6311 17912.0038 116.3925 0.0000 34409.2968 -148900.2461 300.5049 -183309.5429 -148802.5606 300.8070 134.7940 166.6533 555562.4892 50.1566 50.1433 PRESSURE: 134680 84.2841 -248.231 67.3802 -270.816 49.1689 -218.964 73.8559 -48.7369 -54.5223 GPRESSURE: 134680 113.083 -162.449 77.6328 -293.433 93.5975 -206.316 96.5204 -41.4431 -24.9218 PRESSAVG: 134680 39.5473 -76.4058 -39.9077 -86.1364 12.8815 -212.576 2.51236 -36.5557 108.332 GPRESSAVG: 134680 40.4555 -79.127 -42.9297 -83.002 14.5207 -218.263 11.7335 -41.5476 107.529 TIMING: 134680 CPU: 407.728, 0.00292192/step Wall: 407.728, 0.00292192/step, 0.29651 hours remaining, 204.972656 MB of memory in use. ENERGY: 134680 740.9263 2101.3903 1999.1310 122.2321 -206384.2492 17968.2589 117.6129 0.0000 34357.7722 -148976.9254 300.0550 -183334.6976 -148883.5384 299.9189 26.3102 60.5863 555896.2847 53.5868 54.1686 PRESSURE: 134720 -8.15334 -2.65257 203 -99.246 153.346 -146.462 143.718 -124.923 -73.238 GPRESSURE: 134720 11.1887 -9.36164 138.826 -126.928 218.136 -227.376 116.812 -64.5406 -65.1539 PRESSAVG: 134720 61.1925 -85.1669 61.2591 -142.158 124.266 -204.349 22.5059 -99.5466 -96.3857 GPRESSAVG: 134720 56.5294 -89.7347 59.5924 -148.417 130.23 -199.113 34.5364 -101.592 -98.1202 TIMING: 134720 CPU: 407.845, 0.00294135/step Wall: 407.845, 0.00294135/step, 0.298449 hours remaining, 204.972656 MB of memory in use. ENERGY: 134720 702.3667 2161.3706 1976.6753 109.0020 -206174.6906 17927.4624 122.2831 0.0000 34187.1556 -148988.3749 298.5649 -183175.5304 -148892.3943 299.5005 23.9849 54.7235 555631.1308 29.6909 29.5463 PRESSURE: 134760 -91.1784 38.7982 -96.018 -77.5344 -153.502 176.571 -135.884 77.3013 -1.73033 GPRESSURE: 134760 -58.1105 45.4589 -95.3846 -40.8317 -56.6911 158.226 -192.911 175.368 -32.5692 PRESSAVG: 134760 23.8668 -44.6907 77.7272 -153.484 54.3694 116.098 25.2405 83.8942 -7.15866 GPRESSAVG: 134760 20.1531 -31.6957 70.9027 -162.578 50.8451 124.114 10.3238 72.1788 0.240083 TIMING: 134760 CPU: 407.963, 0.00294695/step Wall: 407.963, 0.00294695/step, 0.298985 hours remaining, 204.972656 MB of memory in use. ENERGY: 134760 743.7547 2109.8693 1980.7312 118.1828 -206037.8864 17815.7249 122.1040 0.0000 34121.3659 -149026.1536 297.9904 -183147.5196 -148930.3472 299.3338 -82.1370 -49.1236 556474.2515 23.6925 23.7461 PRESSURE: 134800 29.4579 6.50276 -29.1818 -59.2948 -259.142 239.35 -3.45284 97.976 -6.00828 GPRESSURE: 134800 10.4391 26.0426 -54.3824 -91.0612 -180.261 253.041 -24.9211 55.7734 24.6379 PRESSAVG: 134800 -65.45 103.478 -70.1758 -0.181014 -9.0702 154.737 -74.8569 21.656 -31.5621 GPRESSAVG: 134800 -56.6431 95.4675 -63.1556 11.4123 -11.418 154.567 -58.546 33.3398 -38.6952 TIMING: 134800 CPU: 408.08, 0.00293339/step Wall: 408.08, 0.00293339/step, 0.297576 hours remaining, 204.972656 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: 134800 763.5831 2112.4450 1944.8277 118.2242 -206233.0776 17877.9522 115.9263 0.0000 34221.2917 -149078.8274 298.8631 -183300.1191 -148976.5854 298.6994 -78.5641 -48.3948 555949.3891 -35.3608 -35.5855 PRESSURE: 134840 -99.9256 128.054 -11.578 200.534 -50.6025 78.5425 -35.5807 -14.896 40.092 GPRESSURE: 134840 -71.0667 129.265 -140.013 323.604 -42.5577 95.5668 4.3704 -35.7255 104.801 PRESSAVG: 134840 0.0456215 15.4233 -4.55831 36.9464 -58.46 131.832 -5.06511 11.0015 96.9644 GPRESSAVG: 134840 -4.76813 12.1602 -13.7545 35.1297 -56.2398 130.891 -12.1802 6.53642 99.5213 TIMING: 134840 CPU: 408.197, 0.0029036/step Wall: 408.197, 0.0029036/step, 0.294522 hours remaining, 204.972656 MB of memory in use. ENERGY: 134840 772.3198 2028.7536 1975.2838 111.3824 -205972.5522 17789.9068 109.7576 0.0000 34073.4884 -149111.6597 297.5722 -183185.1482 -149014.0256 299.8709 -36.8121 -2.9411 556888.6950 12.8500 12.8378 PRESSURE: 134880 109.925 -203.643 1.48799 -133.646 -212.445 45.8391 15.1872 20.0042 101.555 GPRESSURE: 134880 122.583 -206.624 25.8694 -88.5358 -158.893 35.1067 35.7322 -53.3734 126.432 PRESSAVG: 134880 -155.422 -24.5152 -38.9831 39.4906 -37.3863 15.3563 -46.05 -45.1455 46.2199 GPRESSAVG: 134880 -162.477 -30.0742 -35.4956 37.9989 -33.718 13.7164 -48.3669 -46.4957 49.9186 TIMING: 134880 CPU: 408.312, 0.002895/step Wall: 408.312, 0.002895/step, 0.293618 hours remaining, 204.972656 MB of memory in use. ENERGY: 134880 740.4905 2033.9375 1985.5760 124.1324 -206360.1348 17973.3183 114.9896 0.0000 34306.7184 -149080.9721 299.6091 -183387.6906 -148985.8348 298.9572 -0.3219 30.0408 556976.1501 -48.8629 -48.7587 PRESSURE: 134920 -113.073 85.8187 33.9856 193.16 -87.3744 -84.8495 5.03187 28.6895 -174.095 GPRESSURE: 134920 -99.7413 -71.8509 -27.9767 271.751 -82.3926 -79.2737 -35.6563 53.2913 -93.7998 PRESSAVG: 134920 53.4035 -45.8008 17.5082 44.6785 -116.611 -42.7585 16.1424 -5.36541 -0.216389 GPRESSAVG: 134920 64.0463 -48.7284 25.8512 47.842 -120.276 -41.4217 11.4892 1.52819 -6.83214 TIMING: 134920 CPU: 408.428, 0.0028929/step Wall: 408.428, 0.0028929/step, 0.293373 hours remaining, 204.972656 MB of memory in use. ENERGY: 134920 747.0900 2077.5593 1974.8170 125.9301 -206237.3849 17760.1722 114.4808 0.0000 34364.5430 -149072.7925 300.1141 -183437.3355 -148974.7027 300.3525 -124.8476 -91.9779 556963.1228 -21.1412 -21.0205 PRESSURE: 134960 -113.549 71.9115 202.518 141.781 19.3314 -92.2062 74.5137 15.7557 137.472 GPRESSURE: 134960 -87.8327 114.623 248.454 164.942 38.7446 -161.928 110.848 9.36065 187.781 PRESSAVG: 134960 -30.0341 95.5623 44.3011 197.176 -65.2608 -18.7285 -40.4483 105.179 128.249 GPRESSAVG: 134960 -34.57 106.584 34.11 190.576 -63.9047 -20.1794 -42.316 99.0721 130.553 TIMING: 134960 CPU: 408.543, 0.00288028/step Wall: 408.543, 0.00288028/step, 0.292061 hours remaining, 204.972656 MB of memory in use. ENERGY: 134960 743.9273 2058.3197 1984.3532 120.5261 -206499.3228 18020.2516 125.6447 0.0000 34385.7228 -149060.5775 300.2991 -183446.3002 -148955.4841 299.6836 14.4181 46.2308 556283.3739 10.9848 10.6927 PRESSURE: 135000 -55.3944 10.6871 -26.5856 35.3463 99.2344 -304.349 -206.443 -168.38 -216.293 GPRESSURE: 135000 8.74154 -32.5406 4.13331 8.13798 112.34 -329.438 -268.936 -106.942 -196.602 PRESSAVG: 135000 15.4127 12.3345 52.0758 55.1544 51.0458 -183.642 -110.704 -71.139 -126.244 GPRESSAVG: 135000 9.80108 4.18754 67.0461 68.0012 57.0134 -194.335 -109.196 -51.8905 -128.23 TIMING: 135000 CPU: 408.661, 0.0029432/step Wall: 408.661, 0.0029432/step, 0.298407 hours remaining, 204.972656 MB of memory in use. ENERGY: 135000 711.5578 2082.6259 1975.1109 118.5390 -206390.4012 17871.9702 111.4944 0.0000 34421.9207 -149097.1824 300.6152 -183519.1032 -148995.4789 299.8094 -57.4842 -25.1735 556386.1104 -19.9285 -20.4717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 135040 -29.3394 67.1925 268.276 6.92428 -110.402 -213.478 96.3849 -81.3422 75.0847 GPRESSURE: 135040 20.3829 102.917 363.106 111.809 -13.2117 -237.394 107.367 -95.5219 28.3748 PRESSAVG: 135040 -145.815 167.256 154.825 153.63 113.911 -116.302 -11.1628 35.3905 -46.9202 GPRESSAVG: 135040 -141.21 158.376 152.145 159.179 107.367 -113.909 -19.7993 24.3587 -44.1877 TIMING: 135040 CPU: 409, 0.00848576/step Wall: 409, 0.00848576/step, 0.860268 hours remaining, 205.031250 MB of memory in use. ENERGY: 135040 750.7658 2087.2776 2003.8439 122.0941 -206569.3144 17902.7032 116.1319 0.0000 34388.9177 -149197.5803 300.3270 -183586.4980 -149094.1286 300.2437 -21.5522 11.8487 555529.3157 -26.2748 -26.0102 PRESSURE: 135080 193.9 89.5749 45.3188 -4.50708 259.913 -82.3253 -125.507 8.73141 104.729 GPRESSURE: 135080 247.668 115.589 56.2621 -96.0821 326.47 -152.78 -168.332 72.3219 93.3245 PRESSAVG: 135080 -83.1255 72.7317 134.735 -9.54893 99.7667 -32.8179 -42.1746 59.3262 -70.5865 GPRESSAVG: 135080 -84.1966 74.394 133.701 -24.1318 109.552 -19.7299 -38.3876 47.4888 -78.3404 TIMING: 135080 CPU: 409.117, 0.0029204/step Wall: 409.117, 0.0029204/step, 0.296031 hours remaining, 205.031250 MB of memory in use. ENERGY: 135080 725.0979 2105.6786 1976.4138 111.7050 -206501.3723 17998.6406 121.9820 0.0000 34218.5362 -149243.3183 298.8390 -183461.8544 -149143.8585 300.0934 186.1807 222.4875 555252.3423 -17.9818 -17.6618 PRESSURE: 135120 244.504 -57.8833 207.143 -175.947 182.994 28.926 -8.52247 72.3346 -139.233 GPRESSURE: 135120 211.237 -55.5331 221.903 -183.048 287.791 18.2258 19.0987 195.16 -97.2473 PRESSAVG: 135120 -18.0366 28.4365 164.777 -85.7742 102.175 -9.14853 -34.4261 66.2999 -44.3638 GPRESSAVG: 135120 -16.5284 38.6617 162.657 -84.4747 94.5936 -17.2769 -29.7669 75.7312 -40.8327 TIMING: 135120 CPU: 409.233, 0.00290458/step Wall: 409.233, 0.00290458/step, 0.294396 hours remaining, 205.031250 MB of memory in use. ENERGY: 135120 730.8372 2103.1732 1956.3304 111.3062 -206377.7993 17926.9028 123.9728 0.0000 34101.8014 -149323.4753 297.8195 -183425.2766 -149223.0013 298.9733 96.0884 133.9270 555548.7811 13.2581 12.4108 PRESSURE: 135160 135.329 88.5893 53.7072 43.6524 85.4127 8.02383 -74.4345 39.8244 214.705 GPRESSURE: 135160 145.506 1.58033 202.194 32.4788 123.888 43.6294 -76.7856 138.672 259.602 PRESSAVG: 135160 -64.9334 48.5689 212.022 -30.7307 65.9788 91.7859 35.8493 117.032 -24.5282 GPRESSAVG: 135160 -67.4929 48.5658 210.276 -32.4401 67.5145 94.6428 42.2016 115.887 -22.7 TIMING: 135160 CPU: 409.349, 0.00289649/step Wall: 409.349, 0.00289649/step, 0.293543 hours remaining, 205.031250 MB of memory in use. ENERGY: 135160 723.3593 2101.9950 1991.9978 115.2546 -206669.2030 17954.7264 110.3124 0.0000 34349.6461 -149321.9114 299.9840 -183671.5575 -149228.2591 298.3216 145.1489 176.3319 555234.9120 -7.8276 -7.5595 PRESSURE: 135200 -177.828 43.1201 27.276 49.6575 -55.2911 35.707 37.0724 2.33403 210.805 GPRESSURE: 135200 -155.48 40.4661 -16.2628 8.80113 36.3417 38.97 65.3185 46.1444 187.938 PRESSAVG: 135200 -134.195 22.2549 133.337 11.9863 21.8822 -9.33022 61.377 2.53555 35.6557 GPRESSAVG: 135200 -136.878 23.6877 126.704 16.719 21.3159 -4.35858 62.4821 3.49599 38.3303 TIMING: 135200 CPU: 409.465, 0.00289067/step Wall: 409.465, 0.00289067/step, 0.292922 hours remaining, 205.031250 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: 135200 717.5048 2096.4614 1988.7094 116.1584 -206308.8293 17794.9840 105.8713 0.0000 34171.1291 -149318.0109 298.4250 -183489.1400 -149222.4740 297.8022 -7.4381 22.9329 556135.3735 -25.5522 -25.7438 PRESSURE: 135240 -60.7485 -54.7043 -183.418 -37.2954 -17.984 59.9934 -114.969 -34.118 -17.3118 GPRESSURE: 135240 -22.7243 -46.9001 -190.743 -55.3956 12.0917 73.093 -136.841 -110.502 10.591 PRESSAVG: 135240 -3.95321 43.2886 -90.0202 49.8892 -31.3179 74.7529 -45.8632 15.2469 52.0621 GPRESSAVG: 135240 0.710083 29.2863 -75.8797 56.8041 -30.9308 73.7079 -53.2944 8.77139 48.0224 TIMING: 135240 CPU: 409.581, 0.00290768/step Wall: 409.581, 0.00290768/step, 0.294612 hours remaining, 205.031250 MB of memory in use. ENERGY: 135240 718.9698 2054.6823 2002.7402 114.5835 -206165.4383 17761.9485 109.0157 0.0000 34133.6496 -149269.8486 298.0977 -183403.4982 -149172.6893 298.3567 -32.0148 -0.0139 556195.8176 5.5970 5.9339 PRESSURE: 135280 26.5982 -47.9591 -196.125 -29.4381 -127.258 42.0871 -95.5338 -54.0126 220.945 GPRESSURE: 135280 -11.0157 -4.35144 -157.772 -11.1938 -51.256 -15.6752 -133.995 -25.5313 286.561 PRESSAVG: 135280 67.3397 -87.6072 -182.798 -70.8452 -125.502 -32.2981 -83.9834 -132.337 150.661 GPRESSAVG: 135280 68.8271 -72.9003 -194.864 -79.5902 -124.735 -41.0563 -81.9284 -119.862 148.854 TIMING: 135280 CPU: 409.699, 0.00295315/step Wall: 409.699, 0.00295315/step, 0.299187 hours remaining, 205.031250 MB of memory in use. ENERGY: 135280 747.6296 2078.9582 1993.9984 117.6978 -206290.3435 17858.1688 106.4206 0.0000 34234.6554 -149152.8146 298.9798 -183387.4699 -149055.2323 298.9951 40.0951 74.7631 555909.0167 30.8329 30.9821 PRESSURE: 135320 -81.888 -96.0898 -138.753 -40.9975 -158.508 14.0831 -14.9602 -20.9407 241.563 GPRESSURE: 135320 -62.6699 -61.7212 -117.933 61.305 -111.923 -16.7122 -81.359 -21.1028 264.695 PRESSAVG: 135320 13.229 -15.765 -244.122 23.8891 -72.5371 35.791 -124.952 -40.159 73.8208 GPRESSAVG: 135320 11.8501 -20.8827 -237.919 21.8669 -74.7349 40.5434 -128.091 -48.8196 77.4782 TIMING: 135320 CPU: 409.817, 0.00293919/step Wall: 409.817, 0.00293919/step, 0.29774 hours remaining, 205.031250 MB of memory in use. ENERGY: 135320 718.9067 2145.0395 2008.6299 115.9690 -206330.1673 17876.7831 103.6920 0.0000 34309.5080 -149051.6391 299.6335 -183361.1471 -148959.3619 299.2935 0.3888 30.0340 556054.7958 4.8376 4.8645 PRESSURE: 135360 147.212 -112.381 -280.701 -70.5718 24.1477 -69.3035 -122.223 -66.1873 -186.534 GPRESSURE: 135360 157.175 -156.94 -303.7 -109.968 56.1066 -110.312 -123.371 -40.0649 -131.595 PRESSAVG: 135360 56.8654 -137.785 -239.14 -81.1269 -204.573 6.30957 -85.7317 -11.4043 68.2316 GPRESSAVG: 135360 53.0987 -135.629 -241.814 -78.1195 -205.227 -0.02569 -85.3307 -13.4014 73.0677 TIMING: 135360 CPU: 409.934, 0.00293069/step Wall: 409.934, 0.00293069/step, 0.296847 hours remaining, 205.031250 MB of memory in use. ENERGY: 135360 761.8464 2121.2954 1992.2604 117.4940 -206112.5993 17804.7686 120.1382 0.0000 34172.7408 -149022.0554 298.4390 -183194.7962 -148931.6647 299.0723 -5.0581 27.2289 556005.0348 -26.4920 -26.3536 PRESSURE: 135400 -149.416 -73.151 -131.486 -51.2412 88.1846 72.3987 -13.8875 78.2868 432.732 GPRESSURE: 135400 -86.7264 -21.37 -44.6909 -9.65318 159.893 120.077 -52.7855 106.294 393.752 PRESSAVG: 135400 -62.9359 -5.40468 -172.057 26.1254 10.8656 -28.305 -25.8544 -16.2947 19.5486 GPRESSAVG: 135400 -55.9151 -12.0149 -176.68 31.9185 11.6419 -17.1844 -20.3019 -16.3226 13.1166 TIMING: 135400 CPU: 410.05, 0.00290369/step Wall: 410.05, 0.00290369/step, 0.294079 hours remaining, 205.031250 MB of memory in use. ENERGY: 135400 731.4330 2069.4731 1984.4546 107.4966 -206191.4489 17820.6036 117.8821 0.0000 34336.0364 -149024.0695 299.8651 -183360.1058 -148935.6967 299.3002 123.8335 155.6393 555748.2564 -10.8406 -10.3855 PRESSURE: 135440 94.2186 16.3829 -90.5298 -8.74961 93.8144 -26.821 -76.396 18.4127 25.81 GPRESSURE: 135440 118.259 9.02623 -25.98 62.8152 44.5349 -51.4225 -75.1065 -27.7226 146.408 PRESSAVG: 135440 8.24414 31.8276 7.68191 26.5336 114.443 -51.0522 71.0489 -37.0611 18.8805 GPRESSAVG: 135440 2.82478 29.5963 11.8535 28.9711 112.567 -49.6114 63.4183 -41.163 27.1356 TIMING: 135440 CPU: 410.168, 0.00294799/step Wall: 410.168, 0.00294799/step, 0.298533 hours remaining, 205.031250 MB of memory in use. ENERGY: 135440 753.0697 2079.5516 2002.7398 117.2716 -206425.3045 17811.7036 113.0905 0.0000 34485.8875 -149061.9902 301.1738 -183547.8777 -148966.5853 299.6628 71.2810 103.0673 555114.7489 47.1891 47.5092 PRESSURE: 135480 -158.402 -38.9984 -59.0762 -93.0793 -195.762 -172.462 -161.032 -149.483 -219.87 GPRESSURE: 135480 -102.262 -178.734 -32.8075 -22.6968 -89.6761 -167.043 -187.47 -12.6251 -279.703 PRESSAVG: 135480 -80.2745 93.4962 -68.811 48.2716 -6.37536 -150.228 -113.749 -102.9 11.5302 GPRESSAVG: 135480 -72.4806 104.807 -62.9192 38.6312 -2.62167 -150.478 -119.048 -92.19 -0.921261 TIMING: 135480 CPU: 410.285, 0.00290742/step Wall: 410.285, 0.00290742/step, 0.294393 hours remaining, 205.031250 MB of memory in use. ENERGY: 135480 784.2672 2077.1130 1990.4160 109.4428 -205995.4295 17490.5182 119.7870 0.0000 34312.5473 -149111.3381 299.6600 -183423.8854 -149012.9194 299.1935 -191.3447 -157.2136 555573.1595 -25.0399 -25.3412 PRESSURE: 135520 -108.705 100.014 96.1823 71.6946 -111.573 -69.0584 -4.04052 -105.799 240.804 GPRESSURE: 135520 -51.6821 88.9435 113.584 52.8804 -112.652 -24.8135 29.2315 -86.2398 278.473 PRESSAVG: 135520 -18.3826 102.096 137.509 69.0239 70.4478 52.91 37.2597 43.6233 15.8297 GPRESSAVG: 135520 -22.6563 97.3913 135.497 66.1489 67.3032 54.2676 32.5148 37.7851 21.6583 TIMING: 135520 CPU: 410.402, 0.00292597/step Wall: 410.402, 0.00292597/step, 0.296238 hours remaining, 205.031250 MB of memory in use. ENERGY: 135520 758.3297 2115.9129 2008.5000 110.1893 -206228.7139 17739.9112 114.6592 0.0000 34280.6897 -149100.5218 299.3818 -183381.2115 -148997.2826 298.6628 6.8418 38.0463 555305.8802 22.6317 22.1017 PRESSURE: 135560 62.019 30.7099 154.322 -0.326359 -62.7508 266.478 82.0119 144.064 -344.05 GPRESSURE: 135560 104.053 -46.8138 142.395 -5.15531 24.5534 215.367 34.5897 134.891 -370.606 PRESSAVG: 135560 44.542 81.9505 63.8188 54.6471 29.6043 115.246 -16.5893 35.7935 -29.533 GPRESSAVG: 135560 46.6335 81.4673 69.4623 60.155 30.7489 106.571 -8.10881 36.3587 -32.0388 TIMING: 135560 CPU: 410.52, 0.00295279/step Wall: 410.52, 0.00295279/step, 0.298921 hours remaining, 205.031250 MB of memory in use. ENERGY: 135560 722.2551 2015.8289 2013.1875 124.9227 -205884.5624 17483.9323 114.8051 0.0000 34326.7925 -149082.8382 299.7844 -183409.6306 -148984.9711 298.8822 -114.9273 -80.6667 555350.2907 14.8711 15.1145 PRESSURE: 135600 124.148 43.2463 68.7776 -0.499516 85.4204 31.2208 62.7194 -109.865 60.1318 GPRESSURE: 135600 163.736 58.0197 95.6474 43.3548 128.684 42.7061 93.2085 -104.375 73.96 PRESSAVG: 135600 62.8563 -0.200987 168.651 -43.4663 80.7686 31.6068 131.384 -108.737 -145.015 GPRESSAVG: 135600 60.8629 5.37923 152.012 -40.7403 81.1173 36.1812 138.98 -104.261 -144.007 TIMING: 135600 CPU: 410.636, 0.0028962/step Wall: 410.636, 0.0028962/step, 0.293159 hours remaining, 205.031250 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: 135600 736.6520 2040.4040 2018.3837 123.6833 -206237.7625 17783.1326 118.7554 0.0000 34370.3193 -149046.4322 300.1645 -183416.7515 -148941.3163 299.1760 89.8999 122.1265 554298.7175 -0.4634 -0.6756 PRESSURE: 135640 -138.587 78.6163 -198.367 101.908 -91.078 24.9354 -86.651 -117.174 -180.619 GPRESSURE: 135640 -80.8216 114.215 -177.519 -65.976 -49.0031 45.6994 -119.958 -148.951 -165.495 PRESSAVG: 135640 49.3295 23.606 -82.7671 9.79261 -20.0917 133.535 -29.2051 -22.7283 -46.2396 GPRESSAVG: 135640 50.3522 25.1693 -75.5838 8.15023 -18.9604 131.161 -38.6242 -27.7578 -48.8885 TIMING: 135640 CPU: 410.753, 0.0029329/step Wall: 410.753, 0.0029329/step, 0.296842 hours remaining, 205.031250 MB of memory in use. ENERGY: 135640 725.2385 2133.3637 2003.4828 114.2961 -205999.8677 17486.1414 106.2089 0.0000 34363.1745 -149067.9618 300.1021 -183431.1363 -148975.8882 300.2468 -136.7614 -98.4400 555308.8932 -5.6672 -5.8322 PRESSURE: 135680 57.799 -9.9683 -180.692 -2.8197 -141.686 77.1598 -13.3144 -104.433 97.1247 GPRESSURE: 135680 113.423 2.28686 -163.255 9.4552 -101.532 184.469 -49.9899 -112.757 87.6247 PRESSAVG: 135680 -6.03374 -43.4062 -198.102 -21.7366 47.8801 60.524 -50.089 -94.8416 19.3477 GPRESSAVG: 135680 -12.2196 -46.925 -190.44 -28.9815 48.1333 67.6391 -48.0379 -92.1328 25.0559 TIMING: 135680 CPU: 410.872, 0.00297005/step Wall: 410.872, 0.00297005/step, 0.300569 hours remaining, 205.031250 MB of memory in use. ENERGY: 135680 683.0627 2092.6929 2023.5385 115.2862 -205905.8932 17683.1380 113.2614 0.0000 34118.7974 -149076.1162 297.9679 -183194.9136 -148984.5156 299.7507 4.4125 33.1720 555449.5683 20.3980 20.3232 PRESSURE: 135720 -404.836 8.26134 -106.271 0.873842 -384.773 -104.308 112.417 -235.6 -473.833 GPRESSURE: 135720 -325.931 33.0229 -149.312 -2.89903 -368.925 -61.4484 155.229 -289.899 -450.87 PRESSAVG: 135720 176.176 -3.41799 -146.898 -3.47164 -36.4434 20.8504 40.9103 -148.743 -17.2485 GPRESSAVG: 135720 186.448 -12.7415 -147.45 9.89332 -44.2637 16.7898 34.0989 -157.546 -18.9091 TIMING: 135720 CPU: 410.988, 0.00291912/step Wall: 410.988, 0.00291912/step, 0.295382 hours remaining, 205.031250 MB of memory in use. ENERGY: 135720 764.8425 2033.6929 2016.0437 109.4004 -205628.5326 17165.2192 117.5750 0.0000 34384.8893 -149036.8696 300.2918 -183421.7589 -148939.2134 299.7389 -421.1474 -381.9087 556182.9068 40.8282 41.0918 PRESSURE: 135760 97.7954 124.77 -216.285 146.994 62.1289 -6.87962 33.0474 -31.8179 133.9 GPRESSURE: 135760 152.015 98.5234 -193.663 42.0915 47.9186 -86.6807 48.4324 -8.39218 182.762 PRESSAVG: 135760 54.9132 14.1562 -200.48 18.6267 -93.3881 -44.1264 30.024 -111.184 90.5705 GPRESSAVG: 135760 46.6804 26.0945 -212.072 -2.64029 -91.3201 -52.6383 39.1218 -98.4198 96.6274 TIMING: 135760 CPU: 411.105, 0.00291634/step Wall: 411.105, 0.00291634/step, 0.295069 hours remaining, 205.031250 MB of memory in use. ENERGY: 135760 723.1395 2117.7161 1983.5365 127.5732 -206529.8409 17992.0281 122.8305 0.0000 34318.3765 -149144.6406 299.7109 -183463.0171 -149051.8020 300.1887 97.9416 127.5649 555039.4800 17.3652 17.3292 PRESSURE: 135800 105.111 -118.683 -137.339 -90.0595 -71.711 43.0476 -3.04119 22.102 -90.3684 GPRESSURE: 135800 181.858 -39.2332 -139.202 -48.716 -59.368 -32.5147 -24.7878 141.234 -69.8424 PRESSAVG: 135800 45.0529 -32.7377 -165.188 -11.7729 -52.7862 29.1652 37.3675 1.91243 -41.1348 GPRESSAVG: 135800 39.381 -43.5158 -155.427 7.08297 -43.888 47.0288 35.7641 -12.7802 -44.2309 TIMING: 135800 CPU: 411.22, 0.00287628/step Wall: 411.22, 0.00287628/step, 0.290984 hours remaining, 205.031250 MB of memory in use. ENERGY: 135800 757.8168 2059.4044 1978.1129 110.8201 -206350.2065 17879.5256 121.2021 0.0000 34304.3006 -149139.0239 299.5880 -183443.3246 -149043.9761 299.7921 -18.9895 17.5490 555755.9279 -16.2894 -16.2460 PRESSURE: 135840 -165.431 -83.1521 70.9725 2.94526 264.567 -84.7017 63.0486 -129.856 -120.496 GPRESSURE: 135840 -102.027 -14.6663 37.8106 10.5962 244.286 -94.0156 103.049 -52.6487 -71.5819 PRESSAVG: 135840 80.0025 -33.7491 -131.32 32.3328 94.1481 -46.9874 -57.8204 -68.1071 -144.58 GPRESSAVG: 135840 86.5455 -22.7661 -136.252 24.5372 93.5335 -62.1288 -53.9082 -56.7336 -150.954 TIMING: 135840 CPU: 411.338, 0.00293592/step Wall: 411.338, 0.00293592/step, 0.296985 hours remaining, 205.031250 MB of memory in use. ENERGY: 135840 720.9531 2053.3026 1993.2830 108.9219 -206771.4096 18035.3147 104.7628 0.0000 34454.1979 -149300.6736 300.8971 -183754.8715 -149192.7068 299.8545 -7.1197 23.5592 555815.9945 9.8570 9.7083 PRESSURE: 135880 78.7696 -99.2488 141.769 -37.5882 90.6109 -158.765 41.6476 -253.258 -41.7128 GPRESSURE: 135880 152.997 -111.315 117.671 -114.06 93.4937 -117.707 40.9748 -167.288 -25.8239 PRESSAVG: 135880 20.6607 -147.96 120.25 -72.1859 70.7124 9.21961 41.9819 -64.7597 -149.343 GPRESSAVG: 135880 23.7627 -150.103 121.375 -61.529 63.031 11.705 33.413 -67.3865 -145.87 TIMING: 135880 CPU: 411.455, 0.00292871/step Wall: 411.455, 0.00292871/step, 0.296223 hours remaining, 205.031250 MB of memory in use. ENERGY: 135880 728.1887 2097.3303 1965.1165 118.3613 -206708.6303 18046.2271 106.0832 0.0000 34333.5276 -149313.7956 299.8432 -183647.3232 -149212.8918 299.4027 42.5559 73.5557 556351.1263 -19.3234 -19.6923 PRESSURE: 135920 -107.305 -26.1343 47.6507 9.66398 110.361 15.4916 7.81021 -23.9845 -4.14411 GPRESSURE: 135920 -90.1904 -69.3284 27.7861 -29.2781 222.74 -26.9352 61.4755 10.192 -41.8054 PRESSAVG: 135920 24.8557 -78.5972 74.4821 -33.7247 -4.48386 -74.903 4.85763 -142.145 -133.071 GPRESSAVG: 135920 19.0879 -74.6247 68.756 -39.7647 -4.083 -69.2104 6.09258 -142.078 -126.067 TIMING: 135920 CPU: 411.571, 0.00291239/step Wall: 411.571, 0.00291239/step, 0.29454 hours remaining, 205.031250 MB of memory in use. ENERGY: 135920 733.8927 2121.1175 1992.7948 105.2051 -206762.7944 18035.4364 106.2740 0.0000 34321.5063 -149346.5677 299.7383 -183668.0739 -149250.4718 298.7669 -0.3628 30.2481 556522.2396 -37.5666 -37.0208 PRESSURE: 135960 -72.5337 86.996 -74.4134 88.2023 -42.047 -86.627 19.4063 -70.6598 136.493 GPRESSURE: 135960 -34.2134 76.8364 -72.064 154.466 -14.2364 -113.615 39.9312 -12.5733 163.378 PRESSAVG: 135960 -51.0859 90.328 -35.8982 112.354 55.9236 18.9356 9.54616 11.2294 -59.3889 GPRESSAVG: 135960 -47.6679 85.2475 -25.885 111.529 59.7929 13.7592 3.87183 11.6831 -68.3217 TIMING: 135960 CPU: 411.686, 0.00287343/step Wall: 411.686, 0.00287343/step, 0.290568 hours remaining, 205.031250 MB of memory in use. ENERGY: 135960 733.0150 2076.6641 1979.4108 114.3365 -206654.6807 17973.3224 110.4016 0.0000 34392.6390 -149274.8912 300.3595 -183667.5302 -149176.3632 299.0162 7.3042 38.3095 556215.3914 -18.1837 -18.7322 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES PRESSURE: 136000 -190.682 35.9967 -40.8512 1.22459 6.09155 221.855 77.2007 304.18 34.6749 GPRESSURE: 136000 -188.347 60.6244 -67.1266 -62.8713 48.8425 226.468 84.9381 311.307 93.8732 PRESSAVG: 136000 -24.5445 136.139 -57.4031 116.155 15.4842 51.3096 50.2719 93.6403 202.884 GPRESSAVG: 136000 -24.0257 133.777 -68.5475 118.795 12.335 50.9345 64.2485 91.4235 205.832 TIMING: 136000 CPU: 411.837, 0.00376656/step Wall: 411.837, 0.00376656/step, 0.380841 hours remaining, 205.031250 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: 136000 724.1651 2076.7051 1986.6220 112.3438 -206280.8907 17792.3582 127.0178 0.0000 34101.5694 -149360.1094 297.8175 -183461.6788 -149260.2605 298.9121 -49.9719 -15.2105 556833.2355 64.6081 64.7137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136040 129.987 73.753 -199.385 -4.26165 -68.429 33.0142 -119.524 161.49 149.086 GPRESSURE: 136040 113.917 56.2536 -125.31 11.9071 25.449 23.446 -211.113 217.613 168.74 PRESSAVG: 136040 -45.1932 33.9141 -0.48454 -22.3152 63.9423 0.072824 87.9359 107.875 79.3289 GPRESSAVG: 136040 -40.5903 42.1248 6.30896 -28.2293 63.72 7.53464 82.4923 106.366 75.0718 TIMING: 136040 CPU: 411.958, 0.00303757/step Wall: 411.958, 0.00303757/step, 0.307099 hours remaining, 205.031250 MB of memory in use. ENERGY: 136040 725.9427 2056.9411 1967.7291 120.1456 -206308.6411 17905.0618 121.0577 0.0000 34042.9948 -149368.7683 297.3059 -183411.7631 -149273.0666 298.2113 70.2145 102.7022 556476.3779 32.6927 32.7338 PRESSURE: 136080 85.4594 0.444986 -94.2718 -91.5778 10.1776 -169.985 -5.98052 -72.0027 133.753 GPRESSURE: 136080 104.887 165.085 -5.31505 -240.284 40.438 -123.508 -27.1354 -149.367 191.196 PRESSAVG: 136080 16.415 126.894 -150.37 42.2362 -40.0809 -141.288 -66.2841 -8.85818 -9.08302 GPRESSAVG: 136080 7.76363 122.284 -146.28 48.1969 -40.272 -145.592 -71.9617 -12.0086 1.26752 TIMING: 136080 CPU: 412.075, 0.00290533/step Wall: 412.075, 0.00290533/step, 0.293697 hours remaining, 205.031250 MB of memory in use. ENERGY: 136080 762.4368 2083.6583 1982.1479 115.1417 -206725.8018 18001.9913 108.1652 0.0000 34249.8542 -149422.4065 299.1125 -183672.2607 -149326.8016 298.0758 76.4633 112.1735 556036.2475 -10.9163 -10.4136 PRESSURE: 136120 218.652 52.3264 102.573 -90.8298 256.081 12.9638 183.369 19.2363 -197.169 GPRESSURE: 136120 204.513 117.121 130.268 -149.077 285.937 22.3002 133.209 82.4704 -110.778 PRESSAVG: 136120 131.77 -31.5948 -6.13726 -147.865 17.6376 -35.7342 85.4779 6.61928 -72.882 GPRESSAVG: 136120 136.1 -31.8777 -10.6285 -149.559 17.3228 -37.6741 83.6226 6.44917 -78.2113 TIMING: 136120 CPU: 412.191, 0.00290485/step Wall: 412.191, 0.00290485/step, 0.293616 hours remaining, 205.031250 MB of memory in use. ENERGY: 136120 727.2073 2093.2044 2009.9895 119.1533 -206524.7096 18027.1576 101.5275 0.0000 34022.0575 -149424.4125 297.1231 -183446.4699 -149329.7050 298.9022 92.5213 126.5577 556491.6933 25.5087 25.0705 PRESSURE: 136160 -45.8975 56.9159 -30.5205 -49.1839 63.1687 -27.7795 -60.8269 -137.285 150.874 GPRESSURE: 136160 -26.0668 92.2025 41.2077 -97.3047 46.359 -20.5165 -58.835 -126.585 243.039 PRESSAVG: 136160 -24.8111 75.3577 -20.9701 -54.5337 -26.7028 -24.4277 7.29568 -72.7798 -84.7227 GPRESSAVG: 136160 -23.442 78.9032 -14.5438 -64.4132 -30.1034 -18.6384 13.387 -69.7408 -82.5623 TIMING: 136160 CPU: 412.307, 0.00290492/step Wall: 412.307, 0.00290492/step, 0.29359 hours remaining, 205.031250 MB of memory in use. ENERGY: 136160 765.7982 2127.0816 1984.0358 123.3920 -206836.6533 18047.9974 107.4264 0.0000 34278.0053 -149402.9166 299.3583 -183680.9219 -149307.0753 298.5953 56.0485 87.7770 556421.2119 -45.4122 -45.3692 PRESSURE: 136200 324.693 -128.582 338.917 -193.372 79.2063 198.053 227.516 39.6988 -31.4586 GPRESSURE: 136200 271.752 -181.469 307.397 -128.915 161.787 205.353 212.971 43.7893 28.7986 PRESSAVG: 136200 211.948 22.2739 100.083 -64.2912 -74.271 102.743 22.9432 -33.0389 -97.31 GPRESSAVG: 136200 208.301 27.2274 93.6788 -62.2331 -72.4105 105.864 26.0175 -35.0142 -95.2662 TIMING: 136200 CPU: 412.423, 0.00290771/step Wall: 412.423, 0.0029077/step, 0.29384 hours remaining, 205.031250 MB of memory in use. ENERGY: 136200 720.0697 2105.1425 1953.0736 98.6087 -206742.4935 18168.7039 109.4471 0.0000 34122.4996 -149464.9483 298.0003 -183587.4480 -149370.4995 298.2690 124.1469 154.1127 556482.3843 13.4558 13.5415 PRESSURE: 136240 -113.573 -43.0955 6.73657 -55.5835 -108.922 127.468 -88.1682 -55.4227 -284.697 GPRESSURE: 136240 -75.1943 -95.7775 40.7984 -37.9624 -87.9128 251.841 -164.091 -99.5116 -237.318 PRESSAVG: 136240 33.1069 -57.7512 15.9495 -88.8441 13.3659 103.306 -90.2379 -71.4028 88.4382 GPRESSAVG: 136240 36.0132 -69.796 14.0356 -83.3247 15.6855 99.407 -85.7277 -72.4718 84.6615 TIMING: 136240 CPU: 412.541, 0.00293487/step Wall: 412.541, 0.00293487/step, 0.296553 hours remaining, 205.031250 MB of memory in use. ENERGY: 136240 784.5326 2131.7572 1996.1943 110.8131 -206633.1936 17804.7191 116.9042 0.0000 34171.8982 -149516.3749 298.4317 -183688.2731 -149414.1059 297.9226 -169.0642 -133.4749 556898.5374 44.9703 45.4534 PRESSURE: 136280 -222.443 56.4576 -56.1983 71.5749 -139.714 342.928 -179.563 182.678 62.7601 GPRESSURE: 136280 -230.882 31.1115 -185.984 145.064 -32.3781 339.554 -119.26 154.569 59.2108 PRESSAVG: 136280 -28.5489 6.41383 20.947 0.117073 122.251 200.34 -77.5154 26.1004 -150.461 GPRESSAVG: 136280 -35.2119 17.5404 23.2243 -3.5662 127.884 192.282 -85.1363 29.548 -149.594 TIMING: 136280 CPU: 412.657, 0.00292086/step Wall: 412.657, 0.00292086/step, 0.295104 hours remaining, 205.031250 MB of memory in use. ENERGY: 136280 733.7560 2071.0937 2011.2237 119.5073 -206391.5021 17734.8024 121.6646 0.0000 34170.5093 -149428.9452 298.4196 -183599.4544 -149325.2597 298.5003 -99.7990 -68.0163 557200.8626 -18.9197 -18.9739 LDB: ============= START OF LOAD BALANCING ============== 416.069 LDB: ============== END OF LOAD BALANCING =============== 416.069 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 416.071 PRESSURE: 136320 -104.483 -85.0886 20.3725 -45.4798 -289.797 -100.722 -169.389 -148.777 -469.711 GPRESSURE: 136320 -93.3821 -33.3587 45.7715 -76.5391 -239.632 -45.0414 -146.281 -144.442 -417.702 PRESSAVG: 136320 -1.59052 -77.5568 73.9633 -44.901 55.4787 142.95 -91.3487 30.8381 -137.089 GPRESSAVG: 136320 2.41557 -84.4015 63.1654 -33.218 46.9677 150.503 -85.2842 29.5955 -131.906 TIMING: 136320 CPU: 412.778, 0.00302079/step Wall: 412.778, 0.00302079/step, 0.305167 hours remaining, 205.636719 MB of memory in use. ENERGY: 136320 706.5548 2128.5911 1967.9109 115.8710 -206117.2334 17558.9580 113.9757 0.0000 34132.0118 -149393.3600 298.0833 -183525.3718 -149297.6670 298.7206 -287.9973 -250.2386 557855.2435 -27.7338 -27.5075 PRESSURE: 136360 -85.1319 -52.1148 237.491 -61.1858 -124.492 46.987 53.5292 53.1902 -513.256 GPRESSURE: 136360 -37.2444 -7.927 213.354 -128.738 -79.7415 48.6446 107.505 68.7911 -500.125 PRESSAVG: 136360 12.2079 -45.7389 243.297 -27.2511 147.761 41.352 58.9008 19.9751 -175.463 GPRESSAVG: 136360 9.72901 -38.251 249.505 -41.3266 150.896 41.7972 52.0644 17.6528 -174.519 TIMING: 136360 CPU: 412.895, 0.00291178/step Wall: 412.895, 0.00291179/step, 0.294123 hours remaining, 205.707031 MB of memory in use. ENERGY: 136360 779.5592 2116.4194 2018.1502 119.3875 -206283.3645 17665.1179 111.3941 0.0000 34084.0955 -149389.2406 297.6649 -183473.3361 -149288.3690 298.7280 -240.9597 -205.7035 557266.3195 -5.1647 -4.6312 LDB: ============= START OF LOAD BALANCING ============== 416.363 LDB: Largest compute 4820 load 0.028640 is 24.4% of average load 0.117483 LDB: Average compute 0.001718 is 1.5% of average load 0.117483 LDB: TIME 416.365 LOAD: AVG 0.117483 MAX 0.159302 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.707 MB LDB: TIME 416.365 LOAD: AVG 0.117483 MAX 0.159302 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: TIME 416.366 LOAD: AVG 0.117483 MAX 0.159302 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 416.367 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 416.371 PRESSURE: 136400 13.5269 178.333 284.145 135.604 216.356 -41.5791 47.6441 4.06966 1.12392 GPRESSURE: 136400 68.6433 162.173 225.64 187.309 221.419 14.5303 81.4293 -38.0946 46.963 PRESSAVG: 136400 -10.447 -10.0341 248.242 -39.1209 11.9972 21.5959 51.6494 59.1038 -53.3227 GPRESSAVG: 136400 -4.24768 -25.5523 251.086 -31.4709 9.12083 19.0666 52.0502 60.2912 -55.5187 TIMING: 136400 CPU: 413.021, 0.0031442/step Wall: 413.021, 0.0031442/step, 0.317564 hours remaining, 205.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 136400 753.3591 2084.6217 1975.0911 121.4269 -206440.8277 17813.4800 101.3477 0.0000 34077.0964 -149514.4047 297.6038 -183591.5011 -149420.8416 299.3318 77.0022 112.3417 556116.1413 -17.2575 -16.8818 PRESSURE: 136440 -197.835 76.4222 88.6028 46.7125 89.6459 -29.8146 -82.0336 -39.3381 97.95 GPRESSURE: 136440 -170.576 62.7518 96.2517 -38.1244 132.521 -10.2544 -86.2339 -2.12418 131.856 PRESSAVG: 136440 -66.2041 108.952 166.718 82.9232 156.136 55.5747 -64.1969 52.9956 89.1069 GPRESSAVG: 136440 -65.7769 115.25 157.412 77.2077 154.373 51.4682 -61.6375 49.411 90.1886 TIMING: 136440 CPU: 413.137, 0.0029155/step Wall: 413.137, 0.0029155/step, 0.294433 hours remaining, 205.433594 MB of memory in use. ENERGY: 136440 731.0736 2095.3379 1993.7350 103.2647 -206795.8044 18016.1599 106.6314 0.0000 34203.2821 -149546.3199 298.7058 -183749.6020 -149449.4870 299.3138 -3.4131 31.2668 556099.9923 59.6796 59.5948 PRESSURE: 136480 47.5097 -101.776 185.257 -91.773 -43.5526 18.6574 196.96 154.748 119.663 GPRESSURE: 136480 95.5316 -95.6651 109.185 -0.447848 -2.23671 16.2129 204.935 238.219 127.034 PRESSAVG: 136480 -106.889 23.3152 107.694 10.4725 3.84002 -93.1915 28.6362 -31.9679 -16.2763 GPRESSAVG: 136480 -107.61 21.9571 112.537 16.6281 9.86392 -92.1179 32.1277 -26.9292 -21.0245 TIMING: 136480 CPU: 413.252, 0.00288018/step Wall: 413.252, 0.00288018/step, 0.290834 hours remaining, 205.433594 MB of memory in use. ENERGY: 136480 741.2737 2125.3054 1990.9000 114.9558 -206810.0344 18009.9705 102.2487 0.0000 34198.1587 -149527.2216 298.6610 -183725.3803 -149427.8217 297.9203 41.2068 73.4428 556796.3861 -39.7752 -39.5901 PRESSURE: 136520 -147.058 190.843 -225.711 171.096 -209.087 -111.592 -120.265 89.7262 64.9017 GPRESSURE: 136520 -79.2928 86.424 -271.699 156.772 -159.516 -108.261 -139.251 137.599 57.2242 PRESSAVG: 136520 115.406 35.881 -46.9533 34.9206 -18.4214 -93.6261 25.3476 90.9668 22.5513 GPRESSAVG: 136520 116.272 38.244 -61.6894 40.5033 -17.2283 -99.6062 31.1209 91.8208 21.5778 TIMING: 136520 CPU: 413.368, 0.00289897/step Wall: 413.368, 0.00289897/step, 0.2927 hours remaining, 205.433594 MB of memory in use. ENERGY: 136520 709.0570 2076.7814 1980.3896 123.6777 -206729.3119 17888.0381 114.3021 0.0000 34220.8907 -149616.1753 298.8595 -183837.0660 -149514.8867 298.1203 -97.0811 -60.5280 556735.8956 39.8452 40.2073 PRESSURE: 136560 -396.554 129.036 -1.28591 93.7991 -40.7407 -58.7833 92.5001 118.18 98.1 GPRESSURE: 136560 -313.964 94.946 -98.8213 82.7872 -8.25821 -89.7476 156.676 101.531 82.5578 PRESSAVG: 136560 -112.246 73.4089 6.3141 48.1855 -42.8177 -136.283 119.531 58.3979 24.2606 GPRESSAVG: 136560 -105.743 72.3402 23.3102 40.4421 -50.0225 -124.374 114.297 59.8135 24.3329 TIMING: 136560 CPU: 413.487, 0.00295769/step Wall: 413.487, 0.00295769/step, 0.298595 hours remaining, 205.433594 MB of memory in use. ENERGY: 136560 740.3233 2094.8771 2013.0826 116.4467 -206583.4817 17956.5879 124.1533 0.0000 33918.8939 -149619.1168 296.2221 -183538.0107 -149525.5539 297.4358 -113.0649 -79.8881 558013.7661 -43.6011 -43.8107 PRESSURE: 136600 147.738 148.681 46.409 120.927 1.12562 56.4313 145.72 69.3279 -165.141 GPRESSURE: 136600 185.806 157.556 13.8555 135.668 66.094 108.872 97.6897 10.8952 -171.693 PRESSAVG: 136600 72.9007 98.9226 -80.48 74.4374 -31.8159 -46.992 19.042 71.2575 -5.71704 GPRESSAVG: 136600 66.3538 96.0366 -83.2827 73.1429 -27.1609 -48.9147 23.4504 68.4238 -4.59703 TIMING: 136600 CPU: 413.603, 0.0029038/step Wall: 413.603, 0.0029038/step, 0.293123 hours remaining, 205.433594 MB of memory in use. ENERGY: 136600 761.1385 2083.9871 1983.1022 112.8901 -207189.6311 18402.5983 119.8176 0.0000 34150.4024 -149575.6950 298.2440 -183726.0974 -149485.8813 298.1185 -5.4256 26.7358 557690.4163 11.7893 11.5320 PRESSURE: 136640 96.8412 -46.946 79.6193 -102.287 -180.825 95.5786 131.954 -46.2298 -38.6861 GPRESSURE: 136640 156.571 -6.66652 48.9097 -168.834 -197.591 73.5838 150.335 -18.7085 -0.747439 PRESSAVG: 136640 111.183 138.249 -20.1008 91.025 -58.6403 19.3964 39.7989 -68.8634 -92.4682 GPRESSAVG: 136640 105.561 149.861 -9.4311 77.6644 -56.4758 20.2161 30.9117 -70.5579 -88.7339 TIMING: 136640 CPU: 413.72, 0.00292138/step Wall: 413.72, 0.00292138/step, 0.294864 hours remaining, 205.433594 MB of memory in use. ENERGY: 136640 774.6395 2088.8426 1977.7170 121.4011 -206890.4326 17989.2893 108.7110 0.0000 34288.1919 -149541.6401 299.4473 -183829.8320 -149440.3676 298.7994 -40.8900 -13.9226 556907.9946 -13.3086 -13.2162 PRESSURE: 136680 -117.807 -6.33399 -300.128 -54.9306 308.465 324.009 -194.025 197.217 -43.9736 GPRESSURE: 136680 -87.2421 -83.2819 -381.695 -77.3847 299.086 327.014 -212.21 209.36 32.1439 PRESSAVG: 136680 -43.5603 -43.827 -52.676 -100.673 119.35 151.864 18.2654 6.66442 19.7745 GPRESSAVG: 136680 -39.112 -46.4919 -64.2168 -86.4788 114.369 141.206 11.3488 15.5767 20.9086 TIMING: 136680 CPU: 413.837, 0.00292403/step Wall: 413.837, 0.00292403/step, 0.2951 hours remaining, 205.433594 MB of memory in use. ENERGY: 136680 752.4424 2086.2913 2002.6648 112.6105 -206751.5670 18016.5317 119.0651 0.0000 34086.2686 -149575.6926 297.6839 -183661.9612 -149484.0128 297.8636 48.8948 81.3293 556345.1710 31.8549 32.0553 PRESSURE: 136720 191.61 85.0373 -149.829 66.8549 150.151 92.3999 -20.7939 77.6123 46.7124 GPRESSURE: 136720 238.156 114.941 -179.568 127.133 158.752 125.045 -10.0584 113.111 91.6276 PRESSAVG: 136720 35.5089 73.6876 -116.422 40.7041 38.7461 131.813 13.4593 57.9343 1.44479 GPRESSAVG: 136720 35.3324 67.0793 -118.44 34.1056 41.937 140.93 23.2263 50.5603 -2.45482 TIMING: 136720 CPU: 413.953, 0.00289851/step Wall: 413.953, 0.00289851/step, 0.292492 hours remaining, 205.433594 MB of memory in use. ENERGY: 136720 717.7416 2082.4262 1974.6556 114.4025 -206906.5266 18089.1588 108.3238 0.0000 34237.0775 -149582.7406 299.0009 -183819.8181 -149487.9928 297.5943 129.4910 162.8452 555872.9319 25.2333 24.9382 PRESSURE: 136760 73.0165 -10.1185 -207.548 -34.1059 -194.931 102.784 -177.57 178.431 1.62151 GPRESSURE: 136760 97.6244 -66.4168 -251.122 41.3565 -170.94 157.45 -76.5542 237.691 56.9711 PRESSAVG: 136760 35.099 97.475 -155.686 73.5546 68.1433 115.513 -57.9924 145.549 -6.9087 GPRESSAVG: 136760 34.4476 91.7992 -155.815 87.7507 67.5891 107.443 -58.5489 154.678 -6.30264 TIMING: 136760 CPU: 414.069, 0.00290773/step Wall: 414.069, 0.00290773/step, 0.29339 hours remaining, 205.433594 MB of memory in use. ENERGY: 136760 767.6486 2095.6952 1971.3748 111.7407 -206843.8178 18027.5794 120.3186 0.0000 34044.9814 -149704.4792 297.3233 -183749.4606 -149601.3167 297.5087 -40.0978 -5.4482 556460.8146 32.1112 31.9114 PRESSURE: 136800 -69.4537 164.388 226.534 179.383 93.2501 64.622 146.507 163.747 -53.3674 GPRESSURE: 136800 -20.7995 95.5951 194.166 222.87 87.6866 29.8272 162.911 193.512 6.68235 PRESSAVG: 136800 -19.7523 75.2757 53.4484 70.0764 65.1282 125.275 27.7747 223.789 -14.7583 GPRESSAVG: 136800 -19.2607 73.6946 59.139 72.039 63.8217 138.248 22.1735 212.008 -13.3886 TIMING: 136800 CPU: 414.186, 0.00293322/step Wall: 414.186, 0.00293322/step, 0.295929 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: 136800 729.4765 2056.8574 1984.9429 110.3244 -207041.8423 18180.8999 115.1350 0.0000 34121.9822 -149742.2240 297.9958 -183864.2062 -149646.8432 297.0969 -9.8570 24.5231 555754.1351 10.2059 10.3908 PRESSURE: 136840 -254.792 -14.3827 129.305 93.6088 -33.3678 194.418 24.9894 245.072 -268.377 GPRESSURE: 136840 -186.727 14.162 76.7012 142.057 8.49593 161.198 9.06343 224.567 -278.242 PRESSAVG: 136840 25.8799 -78.5311 153.586 -13.2229 87.2033 95.4328 53.7276 169.489 40.8152 GPRESSAVG: 136840 23.6193 -73.7635 158.465 -6.19569 93.2333 95.5396 51.7806 173.119 36.1416 TIMING: 136840 CPU: 414.304, 0.00295575/step Wall: 414.304, 0.00295575/step, 0.298169 hours remaining, 205.542969 MB of memory in use. ENERGY: 136840 766.4948 2075.9067 1965.2820 108.4763 -206567.9115 17850.4567 115.9684 0.0000 33917.4080 -149767.9186 296.2092 -183685.3266 -149668.8231 298.4496 -185.5123 -152.1577 556793.5588 51.2995 50.9981 PRESSURE: 136880 -99.4265 110.89 137.718 207.939 -341.018 88.3668 134.041 115.227 -600.958 GPRESSURE: 136880 -95.1824 117.949 141.393 168.916 -288.809 68.1518 197.222 135.652 -561.765 PRESSAVG: 136880 -58.3113 -25.6099 163.794 88.0193 95.0258 84.599 104.911 119.288 -125.051 GPRESSAVG: 136880 -56.963 -12.527 150.158 66.4843 91.2649 83.7789 109.956 117.889 -122.07 TIMING: 136880 CPU: 414.422, 0.00293626/step Wall: 414.422, 0.00293626/step, 0.29617 hours remaining, 205.542969 MB of memory in use. ENERGY: 136880 756.4418 2067.8335 1953.6192 122.4365 -206270.5490 17592.7395 110.0108 0.0000 33922.1573 -149745.3105 296.2506 -183667.4678 -149637.7380 295.8755 -347.1344 -315.2519 557020.2898 -29.4454 -29.2559 PRESSURE: 136920 -305.117 74.4253 205.855 47.2202 24.1711 38.2626 228.33 49.5939 -321.134 GPRESSURE: 136920 -296.711 77.0051 234.691 9.14218 55.7821 8.43975 223.144 51.5234 -257.578 PRESSAVG: 136920 131.324 -36.1094 85.7159 -5.20267 10.0919 45.2818 113.983 68.4394 -174.161 GPRESSAVG: 136920 131.542 -49.2469 91.1206 6.05146 12.21 32.4005 116.592 70.7902 -176.847 TIMING: 136920 CPU: 414.539, 0.00291749/step Wall: 414.539, 0.00291749/step, 0.294245 hours remaining, 205.542969 MB of memory in use. ENERGY: 136920 700.4373 2105.7670 1981.7667 110.9347 -206305.6395 17528.5998 113.8969 0.0000 34034.1154 -149730.1216 297.2284 -183764.2370 -149629.9436 297.0292 -200.6936 -166.1687 556487.5289 -10.9150 -11.0318 PRESSURE: 136960 -0.0519824 -67.8657 25.8157 -109.823 -205.462 70.2537 0.747901 73.157 -307.34 GPRESSURE: 136960 44.2229 -48.5331 38.4395 -80.2073 -182.682 149.314 25.2749 25.3617 -281.789 PRESSAVG: 136960 155.351 135.41 103.982 90.6745 64.1567 82.7078 103.298 75.6112 -206.163 GPRESSAVG: 136960 161.784 136.674 102.574 82.4441 54.9113 86.9173 105.63 74.55 -204.762 TIMING: 136960 CPU: 414.656, 0.00293402/step Wall: 414.656, 0.00293403/step, 0.29588 hours remaining, 205.542969 MB of memory in use. ENERGY: 136960 759.5703 2099.0054 1992.7358 118.2094 -206787.1481 17849.7064 108.9317 0.0000 34120.8161 -149738.1731 297.9856 -183858.9891 -149642.4589 298.0834 -170.9511 -140.0827 556278.6495 4.4482 3.9778 PRESSURE: 137000 67.4688 -38.974 54.6597 -114.968 -103.943 271.647 52.1187 173.778 -274.886 GPRESSURE: 137000 44.5141 -78.9379 36.8347 -91.5822 10.614 252.027 3.03014 220.001 -277.167 PRESSAVG: 137000 36.5519 -49.0262 36.3319 -104.333 -27.0182 159.106 10.0688 121.714 -106.132 GPRESSAVG: 137000 27.7927 -51.0289 29.036 -96.0431 -19.4902 159.6 5.71699 121.314 -106.357 TIMING: 137000 CPU: 414.774, 0.00295357/step Wall: 414.774, 0.00295356/step, 0.297818 hours remaining, 205.542969 MB of memory in use. ENERGY: 137000 756.9142 2072.0750 1986.4521 108.7321 -206565.1361 17749.3492 113.9201 0.0000 34033.9790 -149743.7144 297.2272 -183777.6935 -149653.0839 296.9820 -103.7868 -74.0129 556522.6480 -32.1996 -32.6850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137040 -261.627 30.4073 -40.4812 -28.0469 -250.72 192.811 52.2318 24.3672 -38.8465 GPRESSURE: 137040 -224.819 -10.0851 -47.9723 11.7392 -137.827 220.039 58.0164 64.7438 -69.7577 PRESSAVG: 137040 -22.6555 54.9656 -46.008 -22.0944 54.749 166.726 9.95077 37.4377 -112.974 GPRESSAVG: 137040 -19.3952 63.5288 -35.5287 -26.8373 52.2597 168.037 4.48989 34.9358 -112.134 TIMING: 137040 CPU: 415.024, 0.00625867/step Wall: 415.024, 0.00625867/step, 0.631013 hours remaining, 205.542969 MB of memory in use. ENERGY: 137040 740.2150 2073.4001 1984.7596 131.5927 -206622.0340 17743.8996 119.2801 0.0000 34075.5503 -149753.3366 297.5903 -183828.8869 -149651.6871 297.1273 -183.7310 -144.1348 556106.1263 -26.9601 -26.4231 PRESSURE: 137080 -305.724 -2.57933 170.697 -84.3242 -201.805 -101.696 218.351 -269.443 101.942 GPRESSURE: 137080 -283.025 -32.7256 80.9073 -27.5231 -189.226 -134.459 207.595 -164.887 159.334 PRESSAVG: 137080 -124.196 24.4616 -15.312 -42.6014 44.0948 129.689 48.4562 -60.0557 63.3847 GPRESSAVG: 137080 -124.22 9.27208 -17.4677 -26.6509 43.8043 135.965 60.9041 -55.9637 62.6343 TIMING: 137080 CPU: 415.14, 0.00289279/step Wall: 415.14, 0.00289279/step, 0.291625 hours remaining, 205.542969 MB of memory in use. ENERGY: 137080 737.1923 2046.5621 1975.7899 116.6418 -206775.0564 17856.0303 118.2477 0.0000 34098.8898 -149825.7026 297.7941 -183924.5923 -149722.7239 297.6971 -135.1957 -104.3058 556139.5930 -5.5723 -5.9271 PRESSURE: 137120 -213.018 26.1519 57.8981 -14.7618 -294.688 -50.6864 61.5234 -23.9624 281.875 GPRESSURE: 137120 -113.518 86.38 -6.35294 0.40233 -282.953 -41.6124 83.651 -87.9426 279.693 PRESSAVG: 137120 -113.227 33.0254 -5.14964 -27.4569 -125.919 -37.7684 12.9595 -102.679 188.285 GPRESSAVG: 137120 -112.487 38.9136 2.92747 -39.1236 -128.601 -46.5496 0.537305 -105.701 189.684 TIMING: 137120 CPU: 415.257, 0.00291459/step Wall: 415.257, 0.00291459/step, 0.293791 hours remaining, 205.542969 MB of memory in use. ENERGY: 137120 720.0037 2111.9702 1964.2781 111.1334 -206917.2449 17937.8453 113.8699 0.0000 34123.2161 -149834.9282 298.0065 -183958.1442 -149738.9418 297.4355 -75.2768 -38.9258 555599.9578 -16.9536 -17.1346 PRESSURE: 137160 8.82551 34.2133 -81.9839 91.8744 -26.5293 -218.332 12.4927 -94.0727 -278.114 GPRESSURE: 137160 34.8767 52.4885 -35.1535 94.9868 44.9044 -243.632 -132.632 -118.925 -282.576 PRESSAVG: 137160 -56.5735 -7.20389 -62.2393 -5.20135 -12.7405 -143.3 -14.5093 -66.3447 106.393 GPRESSAVG: 137160 -56.4094 -4.26964 -57.9557 -2.97189 -11.4643 -131.936 -16.2505 -62.7526 104.028 TIMING: 137160 CPU: 415.375, 0.0029532/step Wall: 415.375, 0.0029532/step, 0.297649 hours remaining, 205.542969 MB of memory in use. ENERGY: 137160 756.9257 2039.1500 1988.7206 121.4458 -206905.4096 17883.3581 125.1463 0.0000 34184.5974 -149806.0657 298.5426 -183990.6631 -149708.7896 297.1206 -98.6060 -67.5983 556314.2890 12.3596 12.0515 PRESSURE: 137200 -200.532 46.8249 -287.191 128.826 -168.648 -161.644 -210.578 18.3954 -122.426 GPRESSURE: 137200 -202.687 80.5123 -253.472 173.27 -73.7699 -149.666 -206.477 31.2712 -113.836 PRESSAVG: 137200 -44.5826 155.263 -173.766 216.764 33.4083 -96.9459 -64.6654 66.278 3.50392 GPRESSAVG: 137200 -53.5941 154.678 -181.333 212.381 40.5569 -109.998 -60.1296 68.053 6.07462 TIMING: 137200 CPU: 415.492, 0.00292239/step Wall: 415.492, 0.00292239/step, 0.294512 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: 137200 764.9047 2102.0144 1981.9751 109.4170 -206748.7303 17747.6220 126.7530 0.0000 34128.3176 -149787.7266 298.0511 -183916.0442 -149682.5944 298.1648 -163.8688 -130.0978 555778.3120 -2.5568 -2.3208 PRESSURE: 137240 -247.433 -111.526 -71.6498 -20.094 -39.8431 -156.433 -40.2281 -23.5496 -307.539 GPRESSURE: 137240 -185.871 -113.833 14.611 -23.3486 -30.9225 -257.504 -127.807 7.14658 -280.867 PRESSAVG: 137240 -33.6693 -40.8929 -109.077 58.3539 69.0616 -148.806 -59.8363 5.61873 -88.5815 GPRESSAVG: 137240 -23.8774 -41.3838 -100.83 51.773 64.7338 -136.127 -66.9737 -5.3915 -95.4676 TIMING: 137240 CPU: 415.608, 0.00290275/step Wall: 415.608, 0.00290275/step, 0.292501 hours remaining, 205.542969 MB of memory in use. ENERGY: 137240 718.5412 2111.3004 1983.2790 112.0350 -206414.2393 17618.4159 117.3771 0.0000 33962.9973 -149790.2935 296.6073 -183753.2908 -149696.0416 297.4439 -198.2718 -165.8867 556603.5587 -17.7297 -18.2037 PRESSURE: 137280 -299.969 28.0996 -166.811 101.862 74.795 -40.6019 -112.636 49.7085 271.789 GPRESSURE: 137280 -233.009 55.4443 -179.139 54.422 124.668 18.8697 -42.9883 34.8055 256.126 PRESSAVG: 137280 -62.689 -3.21745 -46.8553 90.7433 56.0739 -82.8211 -12.5864 23.0093 36.7448 GPRESSAVG: 137280 -60.9006 -2.78584 -49.8044 92.2065 54.5456 -83.9449 -19.8965 35.9493 35.2458 TIMING: 137280 CPU: 415.725, 0.00291765/step Wall: 415.725, 0.00291765/step, 0.293969 hours remaining, 205.542969 MB of memory in use. ENERGY: 137280 773.8217 2059.7129 2004.4376 122.9042 -206942.1562 18088.3110 114.5490 0.0000 34050.1166 -149728.3032 297.3681 -183778.4198 -149628.4752 297.0788 15.5382 49.2619 555603.6465 10.0432 9.6303 PRESSURE: 137320 67.1352 -52.9064 -141.92 -75.4111 66.9327 -69.894 -17.7067 5.7529 -39.3444 GPRESSURE: 137320 122.542 -84.0624 -176.148 -42.9761 48.6779 -45.6584 10.2176 31.2109 9.05976 PRESSAVG: 137320 10.1586 -15.9292 -86.0698 -3.82106 22.0636 -25.7174 3.69495 53.4198 -117.332 GPRESSAVG: 137320 0.616288 -10.0301 -96.3152 -4.19438 23.543 -26.8176 28.7511 40.7692 -108.629 TIMING: 137320 CPU: 415.842, 0.00292412/step Wall: 415.841, 0.00292412/step, 0.294589 hours remaining, 205.542969 MB of memory in use. ENERGY: 137320 745.6956 2084.8443 1990.3377 109.8433 -206754.1577 17986.1344 122.3948 0.0000 34006.6172 -149708.2905 296.9882 -183714.9077 -149616.5534 297.7322 31.5745 60.0933 555649.4557 -28.3701 -28.1567 PRESSURE: 137360 -112.318 -77.3754 -241.433 -142.096 134.503 101.678 -93.2423 117.792 230.935 GPRESSURE: 137360 -58.6578 -34.6415 -262.372 -214.139 229.256 130.44 -94.6871 202.905 183.431 PRESSAVG: 137360 -23.0652 -37.0293 -245.274 -81.5318 175.254 -9.62743 -96.6117 37.732 -24.7892 GPRESSAVG: 137360 -25.0784 -38.4129 -238.49 -82.7228 176.526 -11.3089 -106.635 38.4077 -23.2175 TIMING: 137360 CPU: 415.958, 0.00291174/step Wall: 415.958, 0.00291174/step, 0.293309 hours remaining, 205.542969 MB of memory in use. ENERGY: 137360 742.0269 2010.3414 1996.7310 108.5702 -206732.3375 18011.9138 113.2701 0.0000 34057.8432 -149691.6409 297.4356 -183749.4841 -149586.2609 297.1957 84.3733 118.0096 554745.2347 42.4665 42.7435 PRESSURE: 137400 -179.665 81.8564 -66.3843 36.5992 101.028 -66.058 -15.8605 -107.105 -130.934 GPRESSURE: 137400 -191.325 112.301 -19.0956 44.2622 113.383 -35.2687 -4.27098 -33.8527 -44.6039 PRESSAVG: 137400 -176.664 31.5477 -157.601 -34.6098 47.6863 72.1812 -61.8706 64.6176 128.755 GPRESSAVG: 137400 -170.056 33.0455 -158.528 -27.8965 47.8217 75.8745 -59.8359 58.2712 122.101 TIMING: 137400 CPU: 416.075, 0.00291374/step Wall: 416.075, 0.00291374/step, 0.293479 hours remaining, 205.542969 MB of memory in use. ENERGY: 137400 768.4683 2167.1897 1978.4959 123.0693 -206547.7033 17686.0432 115.5010 0.0000 33941.4204 -149767.5154 296.4189 -183708.9359 -149674.4754 297.0425 -69.8574 -40.8485 555141.2772 -0.0743 -0.0444 PRESSURE: 137440 -229.133 144.229 35.528 113.793 -255.23 53.3073 49.7192 -61.35 128.818 GPRESSURE: 137440 -211.927 177.497 -47.305 80.7939 -258.669 22.3906 87.9674 20.9679 215.797 PRESSAVG: 137440 -68.0291 141.867 -74.4851 90.3002 -8.39071 13.8274 -50.5921 -84.7462 158.509 GPRESSAVG: 137440 -69.0482 139.542 -73.4198 90.4518 -11.9054 10.6577 -53.6101 -72.9074 162.344 TIMING: 137440 CPU: 416.193, 0.00296453/step Wall: 416.193, 0.00296452/step, 0.298561 hours remaining, 205.542969 MB of memory in use. ENERGY: 137440 744.9877 2112.5206 1979.1799 108.3024 -206581.2522 17706.9289 104.3639 0.0000 34025.9080 -149799.0608 297.1567 -183824.9688 -149696.9677 296.4188 -118.5153 -84.9331 555900.7811 27.3630 27.1302 PRESSURE: 137480 82.7997 172.011 -126.523 134.985 -247.307 23.7394 -151.401 32.9181 -360.902 GPRESSURE: 137480 123.091 203.326 -182.309 185.489 -246.192 10.6696 -155.044 74.4493 -306.202 PRESSAVG: 137480 -106.855 53.9656 -42.1474 37.788 -25.5054 30.6037 -51.6895 1.49079 16.8747 GPRESSAVG: 137480 -102.097 41.3403 -44.1319 40.5834 -28.7198 32.5903 -51.8185 -3.68125 16.7041 TIMING: 137480 CPU: 416.313, 0.0030067/step Wall: 416.313, 0.0030067/step, 0.302774 hours remaining, 205.542969 MB of memory in use. ENERGY: 137480 692.1266 2094.4904 2008.0489 118.4417 -206555.0011 17609.2949 108.4910 0.0000 34078.3957 -149845.7120 297.6151 -183924.1077 -149745.2215 297.6229 -175.1364 -143.1009 555821.1953 -38.4951 -38.0376 PRESSURE: 137520 -367.4 147.87 -14.927 139.214 227.392 11.1032 2.89511 0.0363243 -67.1509 GPRESSURE: 137520 -304.248 180.317 34.2699 39.6234 214.089 108.077 35.6526 -48.003 -18.0216 PRESSAVG: 137520 107.773 31.8381 -8.81718 3.18189 31.8701 48.7351 -8.72036 37.1896 -87.9415 GPRESSAVG: 137520 99.9336 43.6184 -0.430504 -7.20437 41.4811 48.6033 -9.64533 36.0272 -89.6127 TIMING: 137520 CPU: 416.432, 0.0029545/step Wall: 416.432, 0.0029545/step, 0.297485 hours remaining, 205.542969 MB of memory in use. ENERGY: 137520 766.7065 2031.2042 2012.8521 112.0028 -206515.7692 17662.9759 120.7348 0.0000 33935.9390 -149873.3539 296.3710 -183809.2929 -149777.2493 296.9315 -69.0528 -36.0602 555274.7415 17.2338 17.2673 PRESSURE: 137560 341.363 -84.0777 70.7784 -87.1567 -103.37 -138.215 143.674 -85.8061 -62.9506 GPRESSURE: 137560 294.408 -19.8854 44.3304 -127.362 -63.8487 -84.5744 157.434 -148.179 46.6736 PRESSAVG: 137560 -20.4092 26.7585 86.6612 33.6489 45.6735 -10.4827 149.775 4.1765 -111.077 GPRESSAVG: 137560 -21.9933 30.3153 89.1798 32.603 39.1 -8.40882 147.886 6.324 -102.754 TIMING: 137560 CPU: 416.548, 0.00292054/step Wall: 416.548, 0.00292054/step, 0.294033 hours remaining, 205.542969 MB of memory in use. ENERGY: 137560 723.7415 2045.0383 2010.5027 117.3253 -206457.2638 17864.2291 122.7831 0.0000 33787.1948 -149786.4491 295.0720 -183573.6439 -149690.2475 296.8393 58.3473 92.4110 554723.8678 -28.6044 -28.5490 PRESSURE: 137600 -27.7061 33.9616 -126.965 27.7585 52.2514 -18.2559 -89.0659 -3.84831 24.3582 GPRESSURE: 137600 -13.0738 58.3177 -49.1174 50.4828 91.9384 -57.0903 -24.335 -7.4249 50.9802 PRESSAVG: 137600 186.627 -1.61108 -6.26033 -5.90024 -121.185 -8.99762 43.9341 30.9799 -26.7671 GPRESSAVG: 137600 186.746 -4.97911 -9.84629 -4.4374 -119.874 -11.0334 51.9217 28.1632 -29.3494 TIMING: 137600 CPU: 416.667, 0.00296236/step Wall: 416.667, 0.00296236/step, 0.298211 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: 137600 745.5963 2057.6683 1977.5423 118.9855 -206977.0266 18006.7741 126.3391 0.0000 34184.8302 -149759.2908 298.5446 -183944.1209 -149666.3943 297.2574 16.3012 43.2816 553662.6222 12.8916 12.5077 PRESSURE: 137640 196.633 3.15262 -68.3977 11.9153 39.2182 -87.6072 -29.2252 -109.199 25.0823 GPRESSURE: 137640 213.864 24.8672 7.60664 -115.286 99.9423 -62.1982 -19.5604 -83.564 51.4876 PRESSAVG: 137640 68.9612 38.2039 11.1388 28.8079 76.6029 20.5459 56.1213 10.5564 -3.56191 GPRESSAVG: 137640 78.2692 39.5806 7.63277 29.5999 77.4111 10.7743 54.7551 18.3957 -12.5299 TIMING: 137640 CPU: 416.784, 0.00293896/step Wall: 416.784, 0.00293896/step, 0.295822 hours remaining, 205.542969 MB of memory in use. ENERGY: 137640 739.6502 2061.4264 1980.3871 106.7616 -206781.0035 17936.3497 122.3708 0.0000 34136.0686 -149697.9891 298.1188 -183834.0577 -149599.0809 298.0217 86.9778 121.7647 554594.3275 47.3340 47.7168 PRESSURE: 137680 1.34168 73.4506 192.066 171.37 -161.856 -59.6223 232.054 -38.9793 -170.6 GPRESSURE: 137680 49.235 57.1707 162.977 108.583 -109.807 -187.631 294.218 43.5407 -182.279 PRESSAVG: 137680 147.024 83.4101 62.0639 134.571 -43.3757 -8.82477 105.981 -11.3782 -51.3585 GPRESSAVG: 137680 146.025 84.1725 57.6989 140.013 -45.2622 -1.87906 110.153 -11.6278 -50.0269 TIMING: 137680 CPU: 416.901, 0.0029077/step Wall: 416.901, 0.0029077/step, 0.292644 hours remaining, 205.542969 MB of memory in use. ENERGY: 137680 759.6718 2117.8268 1972.0415 112.1206 -206614.8951 17731.7375 112.3338 0.0000 34146.6720 -149662.4912 298.2114 -183809.1632 -149561.2169 297.3940 -110.3713 -80.9503 555023.2686 17.4299 16.9120 PRESSURE: 137720 -105.853 -40.9685 176.027 65.0486 -206.929 -48.2786 104.544 -37.1856 -88.6347 GPRESSURE: 137720 -89.987 1.77048 190.4 48.3472 -96.4936 -159.143 141.562 10.1672 -111.622 PRESSAVG: 137720 112.444 -66.7638 159.988 50.6398 -14.9281 19.9369 146.263 21.1446 -159.653 GPRESSAVG: 137720 114.495 -69.7632 147.986 50.9831 -19.1396 18.8462 146.469 18.7509 -156.42 TIMING: 137720 CPU: 417.018, 0.00293698/step Wall: 417.018, 0.00293698/step, 0.295558 hours remaining, 205.542969 MB of memory in use. ENERGY: 137720 748.8663 2095.6517 1987.0842 115.8067 -206489.9250 17770.3105 116.6791 0.0000 34025.8746 -149629.6519 297.1564 -183655.5265 -149542.0745 297.9940 -133.8056 -99.3675 555308.0393 -20.7124 -20.3546 PRESSURE: 137760 109.695 -33.1392 144.142 42.7812 60.1018 307.083 -19.5448 336.983 22.0543 GPRESSURE: 137760 144.974 -119.779 77.9565 102.645 37.4216 312.745 11.303 337.696 94.9152 PRESSAVG: 137760 47.6778 10.3781 172.178 97.4197 -51.3079 35.2353 58.52 47.8937 -38.8833 GPRESSAVG: 137760 47.0319 2.67417 190.143 101.114 -45.5238 38.0156 45.9272 50.8666 -43.3023 TIMING: 137760 CPU: 417.136, 0.00295716/step Wall: 417.136, 0.00295716/step, 0.297556 hours remaining, 205.542969 MB of memory in use. ENERGY: 137760 691.1314 2135.2190 1998.4316 130.6894 -206867.2577 17931.4081 118.4174 0.0000 34301.7960 -149560.1648 299.5661 -183861.9608 -149462.7507 298.8847 63.9505 92.4370 556197.8056 -14.1711 -13.9314 PRESSURE: 137800 -232.882 121.542 31.4514 132.095 -153.934 -138.744 -83.0211 -24.5362 -161.789 GPRESSURE: 137800 -185.821 120.139 49.2331 105.523 -134.668 -144.894 -107.666 -56.7347 -136.74 PRESSAVG: 137800 92.0185 97.7756 125.965 147.115 12.8994 -15.4924 -22.9404 63.7195 -77.6387 GPRESSAVG: 137800 91.5306 106.405 124.746 138.353 7.70416 -10.0247 -21.1586 56.2458 -70.4862 TIMING: 137800 CPU: 417.257, 0.00300565/step Wall: 417.257, 0.00300565/step, 0.302402 hours remaining, 205.542969 MB of memory in use. ENERGY: 137800 758.2240 2059.0192 1974.2871 126.9990 -206312.1699 17614.7815 109.6133 0.0000 34113.6743 -149555.5715 297.9232 -183669.2458 -149460.9255 297.5066 -182.8682 -152.4095 557094.5656 9.0930 9.5829 PRESSURE: 137840 111.598 -138.559 -75.2988 -193.82 -43.8216 -172.177 -132.879 -63.2925 -136.997 GPRESSURE: 137840 164.817 -137.703 -90.5855 -170.024 -26.1585 -82.6291 -116.147 -81.6519 -112.934 PRESSAVG: 137840 -9.02495 -16.2572 33.3982 -55.5733 31.7776 -168.586 -51.7114 -49.2465 -86.8033 GPRESSAVG: 137840 -11.2502 -13.4227 23.4044 -48.7969 40.883 -170.201 -44.496 -50.6314 -93.0542 TIMING: 137840 CPU: 417.376, 0.00297367/step Wall: 417.376, 0.00297366/step, 0.299151 hours remaining, 205.542969 MB of memory in use. ENERGY: 137840 769.5266 2113.1514 1982.5556 119.9068 -206470.0094 17863.1526 108.9403 0.0000 33983.4021 -149529.3740 296.7855 -183512.7760 -149434.8509 297.1255 -23.0735 8.5748 556027.2018 -21.3502 -21.1404 PRESSURE: 137880 47.3853 177.586 -70.2985 94.6647 -25.9609 -77.4796 -65.7849 24.43 414.719 GPRESSURE: 137880 66.068 156.969 -21.7291 72.68 56.8002 -18.9695 -37.9063 -83.5915 400.399 PRESSAVG: 137880 -61.3126 64.6627 -74.9637 1.6377 -82.6181 -109.621 -100.322 -4.58603 43.8517 GPRESSAVG: 137880 -67.5892 65.0745 -67.0253 -2.63133 -87.616 -109.603 -112.853 -4.41291 54.0082 TIMING: 137880 CPU: 417.493, 0.00293703/step Wall: 417.493, 0.00293703/step, 0.295432 hours remaining, 205.542969 MB of memory in use. ENERGY: 137880 723.5549 2105.5016 1982.7859 113.0960 -206799.3856 18143.0935 109.5950 0.0000 34109.1143 -149512.6443 297.8834 -183621.7586 -149411.5855 297.4360 145.3810 174.4225 555755.5744 -33.3597 -33.7323 PRESSURE: 137920 36.0175 -15.7792 18.0291 -71.422 -69.7232 -171.085 30.7061 -107.893 191.294 GPRESSURE: 137920 69.8569 22.3181 17.7131 -91.413 -86.1622 -104.986 -16.2104 -14.2959 263.434 PRESSAVG: 137920 84.7005 103.422 -17.1117 30.5521 -52.4512 -178.969 4.04401 -94.009 62.4283 GPRESSAVG: 137920 89.6192 100.193 -16.8983 30.9225 -47.4376 -173.788 12.9506 -96.4661 52.9429 TIMING: 137920 CPU: 417.61, 0.00291491/step Wall: 417.61, 0.00291491/step, 0.293175 hours remaining, 205.542969 MB of memory in use. ENERGY: 137920 771.5558 2064.0436 1986.7349 114.0616 -206859.5109 18075.6975 115.3188 0.0000 34088.4408 -149643.6579 297.7028 -183732.0987 -149545.3407 298.4338 52.5296 82.3762 555749.1952 31.5592 31.7082 PRESSURE: 137960 -312.204 225.217 50.3374 190.74 -162.167 32.3582 52.182 69.6611 89.6627 GPRESSURE: 137960 -267.028 293.426 67.1658 199.968 -126.37 2.43352 -3.10278 126.066 113.713 PRESSAVG: 137960 -123.509 30.644 42.8681 -2.27251 -186.341 -120.547 44.9277 -69.2104 274.035 GPRESSAVG: 137960 -121.094 26.7845 45.5821 -7.24271 -187.35 -126.201 44.8657 -63.0533 273.096 TIMING: 137960 CPU: 417.727, 0.00292473/step Wall: 417.727, 0.00292473/step, 0.29413 hours remaining, 205.542969 MB of memory in use. ENERGY: 137960 737.5178 2075.5330 1988.1774 120.6785 -206620.6445 17739.2043 122.2200 0.0000 34090.0452 -149747.2681 297.7168 -183837.3134 -149637.8535 297.5045 -128.2360 -93.2281 556343.5500 -11.9384 -11.7829 WRITING COORDINATES TO DCD FILE Equilibration.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 PRESSURE: 138000 -219.115 20.069 115.767 32.289 -156.592 -232.052 119.102 -221.725 221.944 GPRESSURE: 138000 -163.776 26.3611 103.415 68.0394 -158.521 -213.336 107.189 -206.273 265.505 PRESSAVG: 138000 -80.5069 139.022 85.8978 126.349 -56.7786 -54.4946 91.2971 -35.6732 236.487 GPRESSAVG: 138000 -78.917 145.056 82.2535 133.329 -58.7538 -55.5585 90.7649 -46.9536 236.866 TIMING: 138000 CPU: 417.928, 0.00502543/step Wall: 417.928, 0.00502543/step, 0.505334 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: 138000 768.1478 2077.8094 1991.9805 119.5472 -206669.5609 17817.8014 110.5977 0.0000 34064.8405 -149718.8365 297.4967 -183783.6769 -149624.5641 297.0196 -51.2542 -18.9306 556072.6442 33.0672 33.0652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 PRESSURE: 138040 -248.564 -35.1023 56.9424 19.1236 -80.8545 -68.6126 37.9436 -54.6828 197.077 GPRESSURE: 138040 -208.937 5.29727 113.75 57.2488 -4.0603 -95.8368 85.4422 -70.7107 184.323 PRESSAVG: 138040 -80.0195 71.1865 65.3939 103.727 -94.934 -34.0155 54.4579 -18.8739 140.994 GPRESSAVG: 138040 -81.5568 69.8027 75.7285 104.728 -94.1965 -32.5612 42.3541 -7.60585 141.677 TIMING: 138040 CPU: 418.047, 0.00298345/step Wall: 418.047, 0.00298345/step, 0.29997 hours remaining, 205.542969 MB of memory in use. ENERGY: 138040 749.6010 2033.7627 1992.0007 102.1932 -206738.9704 17896.4712 112.9178 0.0000 34162.9861 -149689.0377 298.3539 -183852.0239 -149597.2255 297.2853 -44.1138 -9.5579 557365.1436 -11.3200 -11.3588 PRESSURE: 138080 -292.356 -8.79214 60.0935 24.1343 -145.474 93.8214 -13.0937 106.275 -286.453 GPRESSURE: 138080 -284.285 -35.8956 45.9575 49.0038 -115.234 113.568 -15.6182 131.072 -232.087 PRESSAVG: 138080 -69.3703 -49.7436 87.2333 -8.5146 67.916 101.714 46.8152 107.51 63.9029 GPRESSAVG: 138080 -71.0416 -58.425 77.396 -6.51792 67.3016 99.1233 59.1018 105.552 68.0555 TIMING: 138080 CPU: 418.164, 0.00292352/step Wall: 418.164, 0.00292352/step, 0.293911 hours remaining, 205.542969 MB of memory in use. ENERGY: 138080 776.6764 2095.9167 1971.4468 113.6203 -206419.8698 17582.7071 113.7852 0.0000 34043.1631 -149722.5542 297.3074 -183765.7174 -149624.6204 297.3243 -241.4275 -210.5355 557235.4492 20.8162 21.4385 PRESSURE: 138120 -39.3707 -57.3409 117.568 -63.6592 -158.841 17.2716 33.6582 31.2593 -15.8732 GPRESSURE: 138120 -59.8794 -77.4983 34.8734 -41.4172 -91.7111 29.7616 37.2363 43.9344 22.1008 PRESSAVG: 138120 9.26895 23.0952 112.722 34.4708 24.2427 112.599 42.4138 127.112 8.90252 GPRESSAVG: 138120 14.9981 19.4361 109.676 37.8704 22.1359 111.862 35.2636 131.266 3.97867 TIMING: 138120 CPU: 418.282, 0.00295647/step Wall: 418.282, 0.00295647/step, 0.297191 hours remaining, 205.542969 MB of memory in use. ENERGY: 138120 773.0545 2065.8949 1964.1826 112.7978 -206533.9052 17746.2039 119.2147 0.0000 33992.6601 -149759.8967 296.8664 -183752.5568 -149658.1765 297.6713 -71.3616 -43.1632 556191.5569 14.1380 13.7042 PRESSURE: 138160 -240.044 -12.1247 -94.1909 -11.6296 -43.3116 -156.275 -103.171 -120.371 -127.206 GPRESSURE: 138160 -169.827 -27.9098 -100.994 12.8901 2.87187 -91.9543 9.81851 -93.2243 -130.835 PRESSAVG: 138160 -71.6925 -70.1076 12.1497 -75.7484 -87.2763 -4.02368 -40.4186 21.5384 105.301 GPRESSAVG: 138160 -76.3387 -67.0756 16.8362 -77.8102 -89.6194 -1.15011 -38.2145 30.7629 111.855 TIMING: 138160 CPU: 418.399, 0.00292732/step Wall: 418.399, 0.00292733/step, 0.294229 hours remaining, 205.542969 MB of memory in use. ENERGY: 138160 738.0886 2122.0857 1960.3135 121.1094 -206726.4508 17844.3077 122.8662 0.0000 34055.4542 -149762.2255 297.4148 -183817.6797 -149663.2385 296.8030 -136.8541 -99.2633 556060.5853 -17.8892 -18.0344 PRESSURE: 138200 105.056 55.3007 193.154 114.353 108.527 79.806 155.267 28.0673 -8.47791 GPRESSURE: 138200 159.709 78.884 152.625 109.414 109.554 147.429 123.453 -51.0032 39.2686 PRESSAVG: 138200 -15.8463 -70.9506 -73.8293 -27.0396 -16.1316 -0.189576 -89.513 -14.8674 32.4653 GPRESSAVG: 138200 -17.3208 -63.056 -78.0225 -30.7231 -10.6748 0.455752 -89.2809 -24.5627 26.0897 TIMING: 138200 CPU: 418.517, 0.0029358/step Wall: 418.517, 0.0029358/step, 0.295048 hours remaining, 205.542969 MB of memory in use. ENERGY: 138200 736.7657 2128.7583 1994.7921 132.7504 -207103.0461 18135.8899 118.8998 0.0000 34115.7972 -149739.3926 297.9417 -183855.1899 -149641.3476 297.3996 68.3683 102.8437 554708.4315 0.1625 -0.6353 PRESSURE: 138240 -70.749 277.294 -182.835 300.056 -39.1316 100.471 -189.195 61.3518 -213.237 GPRESSURE: 138240 11.9794 217.443 -228.042 277.387 -65.4485 -38.4928 -158.558 50.222 -166.447 PRESSAVG: 138240 -53.84 59.1927 11.9883 91.5644 7.75636 -16.8325 -14.9571 -65.8891 -4.60561 GPRESSAVG: 138240 -59.8747 58.288 13.9834 93.5018 14.7571 -16.8855 -22.9551 -68.073 -6.0238 TIMING: 138240 CPU: 418.634, 0.00291984/step Wall: 418.634, 0.00291984/step, 0.293411 hours remaining, 205.542969 MB of memory in use. ENERGY: 138240 782.4249 2040.3003 1971.0489 123.0480 -206840.3179 17846.2120 117.7250 0.0000 34245.8328 -149713.7260 299.0774 -183959.5588 -149619.6374 298.5867 -107.7058 -73.3055 554918.4445 -16.8964 -17.0471 PRESSURE: 138280 -2.94689 76.758 -133.07 94.1646 -11.1958 -129.288 -48.0227 -105.607 -94.2131 GPRESSURE: 138280 51.848 114.738 -94.0904 70.0384 -9.12851 -129.471 -32.4487 -194.878 -69.56 PRESSAVG: 138280 -80.3448 61.4443 -89.1892 78.3333 65.0284 47.8002 -49.6778 17.0538 -6.77509 GPRESSAVG: 138280 -72.4659 58.5451 -94.4059 80.391 53.8266 53.3318 -32.3089 14.5195 -4.85832 TIMING: 138280 CPU: 418.751, 0.00292487/step Wall: 418.751, 0.00292487/step, 0.293884 hours remaining, 205.542969 MB of memory in use. ENERGY: 138280 768.1938 2052.4563 2001.1742 124.4090 -206657.4138 17737.4545 116.9194 0.0000 34092.3470 -149764.4594 297.7369 -183856.8065 -149667.3586 297.9861 -36.1186 -8.9468 555135.0532 -7.3638 -7.8325 PRESSURE: 138320 266.091 -23.7199 -206.548 -46.441 273.233 -62.1621 -93.943 35.1855 -56.1331 GPRESSURE: 138320 268.097 -37.7246 -153.159 -100.93 322.113 -140.563 -22.497 86.4028 -1.72231 PRESSAVG: 138320 43.4595 -40.7829 -118.315 -32.2455 73.7782 -83.848 -11.8627 -6.54602 -185.656 GPRESSAVG: 138320 37.4367 -35.0657 -106.446 -35.2864 77.711 -93.3318 -13.5948 -0.41487 -182.573 TIMING: 138320 CPU: 418.868, 0.00292605/step Wall: 418.868, 0.00292605/step, 0.29397 hours remaining, 205.542969 MB of memory in use. ENERGY: 138320 725.4428 2067.2501 2016.5957 112.5612 -207389.3308 18257.9082 126.6405 0.0000 34348.2764 -149734.6558 299.9720 -184082.9323 -149639.0549 298.3962 161.0637 196.1625 554377.8408 -22.8060 -22.4752 PRESSURE: 138360 -360.615 -49.538 -173.252 -100.357 -94.7567 45.1869 27.21 115.843 -337.15 GPRESSURE: 138360 -289.997 48.6833 -80.4621 -91.2981 -135.82 16.0563 70.4422 113.312 -266.952 PRESSAVG: 138360 -42.2272 -64.9746 -156.178 -109.604 101.328 33.9896 3.08361 118.773 -170.863 GPRESSAVG: 138360 -37.9495 -72.8849 -161.161 -101.333 94.1063 38.0431 -3.1786 113.676 -168.459 TIMING: 138360 CPU: 418.985, 0.00293687/step Wall: 418.985, 0.00293687/step, 0.295025 hours remaining, 205.542969 MB of memory in use. ENERGY: 138360 776.8742 2085.7724 2006.4796 110.1107 -206994.5855 17930.1673 120.8893 0.0000 34182.0813 -149782.2108 298.5206 -183964.2921 -149687.6668 297.8651 -264.1739 -230.9228 555851.2159 -37.2541 -37.4342 PRESSURE: 138400 40.3729 159.758 -97.4379 60.3954 -36.8685 -2.11536 81.5267 24.4047 -282.789 GPRESSURE: 138400 23.6552 129.623 -69.6711 22.0947 -7.50242 14.203 56.7465 79.6275 -207.128 PRESSAVG: 138400 -69.4488 12.8273 -170.661 -64.6607 75.6383 9.7592 29.7793 74.2574 -185.727 GPRESSAVG: 138400 -66.5642 14.9694 -169.635 -67.6944 78.4933 8.88465 28.9728 74.5649 -192.781 TIMING: 138400 CPU: 419.102, 0.00291625/step Wall: 419.102, 0.00291625/step, 0.292921 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: 138400 742.7922 2151.6654 1997.1596 104.8192 -206977.1164 17965.3211 114.5081 0.0000 34062.9415 -149837.9093 297.4801 -183900.8508 -149744.9386 298.4052 -93.0950 -63.6583 556690.2071 -59.8458 -60.2841 PRESSURE: 138440 -113.696 3.02442 -79.4383 -78.3205 -31.0293 246.753 -32.3978 214.274 70.8921 GPRESSURE: 138440 -67.243 37.7454 -94.8491 -79.7377 -27.499 262.409 5.62008 245.898 109.235 PRESSAVG: 138440 14.6831 66.0873 -121.475 -32.7003 -88.9225 125.76 2.17935 114.627 45.1991 GPRESSAVG: 138440 8.23714 58.9681 -118.333 -36.349 -90.7505 118.152 -3.71457 118.166 53.5701 TIMING: 138440 CPU: 419.218, 0.00291471/step Wall: 419.218, 0.00291471/step, 0.292734 hours remaining, 205.542969 MB of memory in use. ENERGY: 138440 731.2802 2074.4769 1995.5365 115.8490 -207108.3078 18008.7127 109.4653 0.0000 34241.0840 -149831.9032 299.0359 -184072.9872 -149740.4952 298.5846 -24.6112 4.8309 556236.2587 -9.6801 -9.6478 PRESSURE: 138480 -272.034 72.8193 125.5 25.7052 101.331 -44.4183 41.2666 -44.7265 175.541 GPRESSURE: 138480 -291.496 32.351 120.611 11.6655 165.208 -98.9155 39.159 -22.2081 249.701 PRESSAVG: 138480 -148.312 114.696 103.549 49.3404 -12.3346 21.6854 84.0083 -0.836896 204.894 GPRESSAVG: 138480 -143.244 127.812 99.9586 47.8818 -8.80726 21.3015 91.7525 2.84662 196.47 TIMING: 138480 CPU: 419.336, 0.00294567/step Wall: 419.336, 0.00294567/step, 0.295811 hours remaining, 205.542969 MB of memory in use. ENERGY: 138480 793.4300 2140.7747 1976.0951 110.6515 -207173.3619 18112.8564 117.9656 0.0000 34180.2320 -149741.3566 298.5045 -183921.5887 -149651.0856 298.7458 1.6126 41.1378 555770.7340 14.7493 14.8063 PRESSURE: 138520 139.154 -41.2953 -33.694 -28.261 -158.791 43.1175 -75.9375 86.7953 15.7948 GPRESSURE: 138520 173.682 -51.3322 -117.712 -23.0219 -135.293 22.2478 -48.4599 54.3173 74.0065 PRESSAVG: 138520 0.859396 -17.7059 11.3402 -22.435 18.228 43.7197 -76.4023 58.12 128.428 GPRESSAVG: 138520 -1.81924 -24.6198 1.52707 -13.2257 13.3004 47.5032 -81.9761 49.3725 136.265 TIMING: 138520 CPU: 419.453, 0.00293162/step Wall: 419.453, 0.00293162/step, 0.294367 hours remaining, 205.542969 MB of memory in use. ENERGY: 138520 708.1012 2091.1169 1974.5498 103.0157 -207004.8009 17972.3644 111.9563 0.0000 34174.7284 -149868.9682 298.4564 -184043.6967 -149770.8059 298.2279 -1.2805 37.4653 556184.6076 49.1718 49.2489 PRESSURE: 138560 -49.9823 148.296 -22.0905 171.381 83.095 -363.241 19.5032 -307.773 335.266 GPRESSURE: 138560 -20.4321 117.94 41.3854 161.909 138.733 -396.247 -57.6846 -325.131 355.518 PRESSAVG: 138560 -128.456 -32.7823 -19.0113 -19.2522 -141.868 -9.8785 -10.509 46.4942 264.808 GPRESSAVG: 138560 -127.056 -36.0519 -3.40736 -28.7031 -134.858 -8.30947 -7.93598 58.3677 254.513 TIMING: 138560 CPU: 419.57, 0.00290889/step Wall: 419.57, 0.00290888/step, 0.292052 hours remaining, 205.542969 MB of memory in use. ENERGY: 138560 750.1203 2100.4346 2000.1914 113.7674 -207218.8122 18187.3177 114.1245 0.0000 34085.6196 -149867.2369 297.6782 -183952.8565 -149760.2252 297.0182 122.7929 157.9395 555568.6595 -1.8384 -2.4670 PRESSURE: 138600 14.7473 -219.34 -207.633 -199.814 -247.887 -32.1042 -145.696 66.6242 177.549 GPRESSURE: 138600 91.3044 -238.935 -228.552 -152.36 -243.244 -99.1634 -109.551 95.2912 199.536 PRESSAVG: 138600 73.7256 -41.9553 -132.915 -22.5898 -98.5439 -177.356 -70.8929 -89.2711 38.2667 GPRESSAVG: 138600 71.638 -35.7948 -138.775 -29.7785 -98.3789 -168.84 -62.6549 -96.6335 40.1394 TIMING: 138600 CPU: 419.686, 0.0029077/step Wall: 419.686, 0.00290771/step, 0.291902 hours remaining, 205.542969 MB of memory in use. ENERGY: 138600 756.6485 2045.8314 1991.0670 111.8894 -206896.4666 17984.6835 105.3008 0.0000 34026.8505 -149874.1955 297.1649 -183901.0461 -149776.5064 297.8689 -18.5300 15.8657 555884.1364 4.4828 4.4662 PRESSURE: 138640 98.5195 -238.826 183.912 -206.842 94.9429 -146.475 217.918 1.22589 139.068 GPRESSURE: 138640 152.108 -262.811 151.505 -220.671 200.218 -134.788 211.773 44.3486 85.0155 PRESSAVG: 138640 17.227 -196.847 -44.4655 -172.885 -108.959 -86.3261 2.67609 44.3712 58.4404 GPRESSAVG: 138640 18.4946 -185.726 -43.583 -167.714 -110.184 -96.6161 -5.42748 46.8071 58.5217 TIMING: 138640 CPU: 419.803, 0.00293112/step Wall: 419.803, 0.00293112/step, 0.294219 hours remaining, 205.542969 MB of memory in use. ENERGY: 138640 738.8425 2107.8827 1992.3670 117.9983 -206956.0688 18181.9323 110.5699 0.0000 33852.5096 -149853.9665 295.6424 -183706.4761 -149755.9147 297.3398 110.8434 145.7805 555934.7369 -11.0970 -11.0558 PRESSURE: 138680 -178.606 -84.178 -39.4905 -42.01 67.1081 66.7298 -73.6738 207.544 -378.016 GPRESSURE: 138680 -142.219 -123.762 62.8604 -57.0654 42.3466 29.0591 -67.6923 193.042 -278.008 PRESSAVG: 138680 -6.96587 -56.1239 7.91872 -23.6062 131.395 -39.1211 16.6244 101.924 -108.092 GPRESSAVG: 138680 -8.89817 -69.533 4.84772 -30.4547 128.857 -23.8028 15.844 91.2771 -104.409 TIMING: 138680 CPU: 419.919, 0.00289811/step Wall: 419.919, 0.00289811/step, 0.290873 hours remaining, 205.542969 MB of memory in use. ENERGY: 138680 745.7302 2048.0179 1989.8074 104.1359 -206833.8032 17803.5022 114.8570 0.0000 34172.2666 -149855.4860 298.4349 -184027.7526 -149753.9715 297.2140 -163.1712 -125.9601 555874.1246 5.4457 5.1833 PRESSURE: 138720 57.14 -288.411 64.8251 -210.646 164.928 -78.4569 25.913 41.1671 243.621 GPRESSURE: 138720 85.0673 -298.568 88.5909 -151.338 232.669 -128.834 35.9508 80.2372 238.952 PRESSAVG: 138720 -68.0584 -245.748 41.5353 -185.798 -142.782 -22.3555 -9.02543 119.841 154.903 GPRESSAVG: 138720 -65.116 -237.047 39.745 -181.769 -146.36 -27.0336 1.9308 118.371 155.278 TIMING: 138720 CPU: 420.035, 0.00288669/step Wall: 420.035, 0.00288669/step, 0.289695 hours remaining, 205.542969 MB of memory in use. ENERGY: 138720 758.2714 2025.2737 2000.7921 111.5877 -207111.1085 18137.2201 110.2994 0.0000 34068.0953 -149899.5689 297.5251 -183967.6641 -149797.9465 297.4771 155.2298 185.5629 555255.3637 -18.6459 -18.7327 PRESSURE: 138760 -207.268 -173.075 -81.5756 -173.773 169.759 -104.662 -135.558 -40.6069 47.3574 GPRESSURE: 138760 -133.507 -202.6 -111.912 -172.299 210.118 -91.4809 -176.585 -1.08228 24.7299 PRESSAVG: 138760 38.1514 -141.228 17.5432 -96.4671 173.497 -196.542 -14.5017 -106.365 -56.0913 GPRESSAVG: 138760 39.2055 -147.608 24.6414 -85.969 173.239 -205.523 -25.0193 -96.2636 -55.9553 TIMING: 138760 CPU: 420.153, 0.00294885/step Wall: 420.153, 0.00294885/step, 0.295901 hours remaining, 205.542969 MB of memory in use. ENERGY: 138760 745.4031 2043.5705 2002.9604 118.0872 -206873.7685 17834.7822 106.2996 0.0000 34121.7813 -149900.8842 297.9940 -184022.6655 -149807.1891 297.8677 3.2828 33.7802 555289.1669 51.8524 52.1631 PRESSURE: 138800 -143.369 137.759 61.4585 66.9229 148.574 47.7301 -66.7491 -43.6944 -237.096 GPRESSURE: 138800 -146.356 60.3299 57.0695 69.9383 186.381 63.9476 -62.442 -23.9302 -166.428 PRESSAVG: 138800 -116.132 -49.5074 104.995 -84.4601 167.071 6.45616 -0.711984 -12.4663 -60.35 GPRESSAVG: 138800 -117.096 -49.7088 101.993 -83.8942 172.24 4.24115 -0.15924 -8.45077 -64.849 TIMING: 138800 CPU: 420.27, 0.00293302/step Wall: 420.27, 0.00293302/step, 0.294279 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: 138800 731.4052 2006.5516 2009.8983 131.0409 -206476.7663 17768.9550 113.1774 0.0000 33907.7303 -149808.0077 296.1246 -183715.7380 -149711.7806 296.8893 -77.2971 -42.1345 556347.5349 -3.1371 -3.2350 PRESSURE: 138840 -49.1145 109.325 174.613 25.7225 -5.94807 233.498 10.2129 32.9637 41.3233 GPRESSURE: 138840 -38.0464 81.9634 211.508 61.8538 8.78012 167.396 -39.8648 19.2967 113.623 PRESSAVG: 138840 100.633 112.845 84.0018 31.4991 17.835 76.3151 -72.6579 -86.6676 -152.433 GPRESSAVG: 138840 95.1199 111.5 83.8633 25.3253 13.7981 75.9267 -76.6732 -90.6351 -143.382 TIMING: 138840 CPU: 420.386, 0.00289141/step Wall: 420.386, 0.0028914/step, 0.290072 hours remaining, 205.542969 MB of memory in use. ENERGY: 138840 764.4520 2064.1764 2003.2150 117.6369 -206889.5966 17892.3177 112.3152 0.0000 34214.0267 -149721.4569 298.7996 -183935.4836 -149623.7420 297.2698 -4.5797 28.1189 556238.7530 -11.3216 -11.4880 PRESSURE: 138880 -269.769 -8.38736 -63.6168 -67.1912 39.7319 93.0707 -154.259 -75.3972 -155.061 GPRESSURE: 138880 -217.947 110.92 -134.507 -123.8 31.9371 91.9362 -77.7632 -101.311 -90.1398 PRESSAVG: 138880 -71.2982 104.839 97.6375 27.1918 171.882 87.2693 -21.6866 -105.172 -59.3066 GPRESSAVG: 138880 -66.6499 97.8992 97.4344 34.2701 166.85 99.5141 -21.3073 -111.938 -59.7591 TIMING: 138880 CPU: 420.503, 0.00292567/step Wall: 420.503, 0.00292567/step, 0.293478 hours remaining, 205.542969 MB of memory in use. ENERGY: 138880 735.3373 2111.7492 1978.1143 93.3111 -206612.8380 17764.4805 124.4159 0.0000 34011.2009 -149794.2287 297.0283 -183805.4296 -149698.8231 298.0436 -128.3659 -92.0499 556358.7489 13.7590 13.4802 PRESSURE: 138920 -252.161 -45.2943 80.4582 -46.458 -9.55687 159.453 32.5354 176.875 -141.412 GPRESSURE: 138920 -234.261 -78.0082 44.5911 18.6875 -18.4611 135.931 63.9741 192.814 -42.3974 PRESSAVG: 138920 -32.7371 -37.7173 43.235 -64.8576 150.263 68.0226 -32.6356 -12.8235 -6.48893 GPRESSAVG: 138920 -33.5858 -30.5924 29.9727 -69.8169 156.397 53.9996 -27.8783 -4.88403 -11.3726 TIMING: 138920 CPU: 420.62, 0.00292618/step Wall: 420.62, 0.00292618/step, 0.293495 hours remaining, 205.542969 MB of memory in use. ENERGY: 138920 755.3200 2089.2509 1987.3464 100.5670 -206729.4456 17744.4624 126.3196 0.0000 34179.2782 -149746.9011 298.4961 -183926.1793 -149646.1878 297.8540 -134.3768 -98.3731 556707.5295 37.0122 37.1461 PRESSURE: 138960 -284.25 -144.313 -67.1712 -172.513 47.1299 -248.347 -16.4977 -72.9614 -160.695 GPRESSURE: 138960 -246.605 -141.19 -27.3635 -166.798 90.0097 -138.985 37.6926 -77.8232 -135.922 PRESSAVG: 138960 -143.105 -66.329 22.0553 -82.5831 161.504 -53.234 21.8741 62.0059 -127.242 GPRESSAVG: 138960 -136.6 -53.2827 37.5168 -87.2245 156.875 -40.2683 19.8539 46.1429 -128.171 TIMING: 138960 CPU: 420.738, 0.0029573/step Wall: 420.738, 0.0029573/step, 0.296585 hours remaining, 205.542969 MB of memory in use. ENERGY: 138960 725.5000 2077.0404 2003.9991 113.1336 -206670.9435 17861.0452 112.4492 0.0000 33963.3270 -149814.4489 296.6102 -183777.7759 -149724.3938 297.9189 -132.6048 -97.5055 556168.0942 -36.2810 -35.9654 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139000 49.3321 -33.1201 -26.1716 -43.914 178.444 -142.999 14.6469 104.082 -55.4555 GPRESSURE: 139000 108.261 -46.8765 -14.9051 8.81363 168.299 -138.812 -12.2158 71.393 0.60683 PRESSAVG: 139000 -104.911 -150.738 42.1988 -169.903 127.055 -214.002 96.3126 5.95123 112.754 GPRESSAVG: 139000 -105.494 -164.027 41.6003 -162.813 130.102 -209.874 96.2422 11.3097 110.151 TIMING: 139000 CPU: 420.908, 0.00425381/step Wall: 420.908, 0.00425381/step, 0.426563 hours remaining, 205.542969 MB of memory in use. ENERGY: 139000 708.6824 2019.0731 2030.3541 125.2998 -206994.1131 18104.5953 114.5087 0.0000 34067.1224 -149824.4774 297.5167 -183891.5998 -149722.9184 297.3920 57.4401 92.3889 555195.6321 44.9661 44.9199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 PRESSURE: 139040 94.2651 25.9666 -108.487 -49.2536 238.778 -150.256 -85.3102 -98.6918 -24.717 GPRESSURE: 139040 84.2385 25.8652 -124.407 -40.0209 293.432 -174.103 -52.3147 -74.8885 34.5451 PRESSAVG: 139040 4.35619 -31.3295 -75.8034 -68.3191 171.757 -137.245 -54.1354 29.3802 -81.126 GPRESSAVG: 139040 -1.12145 -22.2218 -70.9731 -67.6826 170.584 -143.788 -52.574 36.06 -75.3837 TIMING: 139040 CPU: 421.027, 0.00297709/step Wall: 421.027, 0.00297709/step, 0.298503 hours remaining, 205.542969 MB of memory in use. ENERGY: 139040 762.8964 2074.2332 1994.9746 112.6229 -206931.7635 18044.6147 105.6868 0.0000 34063.3765 -149773.3584 297.4839 -183836.7350 -149680.0803 296.9811 102.7754 137.4051 555682.6545 31.6625 31.3595 PRESSURE: 139080 59.257 53.5055 61.5414 -28.926 -290.737 -75.2673 99.0183 -56.347 -341.89 GPRESSURE: 139080 91.6584 -11.7708 22.1874 18.9861 -265.277 -107.966 102.652 -15.5504 -305.418 PRESSAVG: 139080 20.052 -16.0566 -87.3271 -104.385 -48.79 -83.4587 -45.7422 -65.204 -94.9839 GPRESSAVG: 139080 17.3757 -29.6491 -94.3304 -92.2 -40.7924 -80.366 -41.5995 -70.7353 -100.375 TIMING: 139080 CPU: 421.143, 0.00288227/step Wall: 421.143, 0.00288227/step, 0.288964 hours remaining, 205.542969 MB of memory in use. ENERGY: 139080 717.4464 2037.4284 1993.8440 129.9625 -206858.5988 17875.5779 111.4793 0.0000 34231.2323 -149761.6280 298.9499 -183992.8603 -149672.4234 297.7284 -191.1236 -159.6787 555829.5735 -41.2407 -41.2637 PRESSURE: 139120 -173.688 -6.8741 24.7003 -64.4972 -17.6424 86.8561 54.0304 149.388 67.959 GPRESSURE: 139120 -166.143 6.59078 -59.8466 -25.5793 8.36396 116.481 177.054 109.038 133.11 PRESSAVG: 139120 -32.6954 25.149 62.5452 -43.3929 26.0457 26.8617 95.0176 71.2623 -73.5279 GPRESSAVG: 139120 -26.7006 33.0057 52.0551 -55.5151 19.8149 16.0194 93.7327 83.1523 -74.9806 TIMING: 139120 CPU: 421.259, 0.00290239/step Wall: 421.259, 0.00290239/step, 0.290949 hours remaining, 205.542969 MB of memory in use. ENERGY: 139120 772.3080 2047.9977 1973.3746 105.4332 -206883.0982 18015.2790 116.2873 0.0000 34084.9684 -149767.4501 297.6725 -183852.4184 -149672.9456 298.2732 -41.1238 -8.2230 555146.5243 -26.7259 -27.2887 PRESSURE: 139160 4.06348 -29.0229 216.194 1.52565 396.258 -155.327 159.983 -105.16 217.63 GPRESSURE: 139160 40.4779 -31.4983 221.506 -14.4441 449.108 -178.75 205.359 -60.8232 227.103 PRESSAVG: 139160 -65.483 -47.1772 141.271 -67.988 61.8682 -34.3845 139.319 13.9304 -71.9264 GPRESSAVG: 139160 -65.3741 -37.2941 142.425 -72.3642 64.0539 -40.4815 143.335 6.06746 -74.0415 TIMING: 139160 CPU: 421.375, 0.00290593/step Wall: 421.375, 0.00290593/step, 0.291271 hours remaining, 205.542969 MB of memory in use. ENERGY: 139160 749.3033 2051.5599 2005.8393 98.9849 -206988.2360 18367.0039 109.7629 0.0000 33841.2794 -149764.5025 295.5443 -183605.7819 -149666.5376 296.6728 205.9839 238.8965 555143.4895 -25.1804 -25.1205 PRESSURE: 139200 -60.5632 208.439 -50.2692 231.951 218.228 -85.5813 -142.641 -105.916 -32.0665 GPRESSURE: 139200 32.8199 240.84 -51.3643 272.326 197.021 -72.0196 -196.301 -65.2478 0.561626 PRESSAVG: 139200 -15.2229 0.383368 85.4887 41.4986 151.444 36.5618 -12.5892 62.7335 -5.97305 GPRESSAVG: 139200 -18.7353 -5.62863 91.2727 41.7682 142.69 48.6808 -17.1501 61.5049 6.57087 TIMING: 139200 CPU: 421.49, 0.00287506/step Wall: 421.49, 0.00287506/step, 0.288145 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: 139200 750.6303 1992.9025 2014.9278 123.4053 -206783.1232 17980.8538 123.3302 0.0000 34138.5321 -149658.5413 298.1403 -183797.0734 -149560.7602 296.8030 41.8659 76.8007 554840.2100 43.4159 43.5086 PRESSURE: 139240 -70.7496 7.23099 -48.533 3.96541 296.601 121.323 -71.4444 -24.0545 -125.166 GPRESSURE: 139240 -47.814 61.3138 -26.7279 -28.711 353.849 83.6598 -47.0748 -4.82685 -100.306 PRESSAVG: 139240 -33.8909 51.7811 30.9043 49.6376 146.355 109.507 -20.4044 25.486 -227.03 GPRESSAVG: 139240 -31.8232 45.8994 32.8801 47.7719 155.691 101.759 -19.1227 30.5351 -237.943 TIMING: 139240 CPU: 421.606, 0.00289818/step Wall: 421.606, 0.00289818/step, 0.29043 hours remaining, 205.542969 MB of memory in use. ENERGY: 139240 753.0458 2070.2553 1983.6053 116.9291 -206725.1623 17917.5813 133.4483 0.0000 34165.3516 -149584.9456 298.3745 -183750.2972 -149491.6906 297.7977 33.5618 68.5763 554946.4638 -38.1884 -38.0250 PRESSURE: 139280 -106.426 6.18217 -250.136 3.74874 20.5793 224.632 -261.079 27.3851 100.64 GPRESSURE: 139280 -74.4435 -34.0088 -178.38 3.09612 55.2577 259.672 -385.825 -0.854688 125.927 PRESSAVG: 139280 -56.9358 36.7198 -60.1743 44.7996 208.107 152.85 -81.4747 -29.2036 -96.7851 GPRESSAVG: 139280 -53.9205 42.8159 -66.455 44.1074 206.523 159.448 -91.0697 -30.5567 -99.3533 TIMING: 139280 CPU: 421.723, 0.00293117/step Wall: 421.723, 0.00293117/step, 0.293703 hours remaining, 205.542969 MB of memory in use. ENERGY: 139280 755.6188 2088.4671 2008.9618 110.0607 -206839.0084 17979.2099 114.3797 0.0000 34204.3283 -149577.9821 298.7149 -183782.3104 -149476.1584 298.3644 4.9311 35.5805 555304.5215 18.1286 17.7497 PRESSURE: 139320 -73.7801 20.2224 95.1599 6.06692 124.615 109.779 88.7945 -61.9128 -77.17 GPRESSURE: 139320 -42.6114 54.2695 77.7617 50.7038 166.176 121.758 51.8281 -105.558 -32.417 PRESSAVG: 139320 58.3474 8.06737 -63.2269 -0.936668 -33.3209 68.8813 -59.7064 -133.186 40.3772 GPRESSAVG: 139320 55.7483 19.6919 -65.0275 5.07798 -34.857 60.0578 -59.3021 -135.315 45.6455 TIMING: 139320 CPU: 421.84, 0.00291111/step Wall: 421.84, 0.00291111/step, 0.291661 hours remaining, 205.542969 MB of memory in use. ENERGY: 139320 747.0879 2030.0992 2009.0933 116.2007 -206380.3840 17780.6347 115.3488 0.0000 33997.0478 -149584.8717 296.9047 -183581.9194 -149485.7088 297.5216 -8.7784 30.3827 555479.2592 21.8012 22.1789 PRESSURE: 139360 -177.416 -104.691 -117.884 -102.823 66.5076 -131.651 -136.891 -235.43 -232.986 GPRESSURE: 139360 -102.71 -167.463 -123.102 -108.03 100.576 -132.897 -90.6755 -212.465 -233.002 PRESSAVG: 139360 13.8013 -73.784 -31.0507 -68.9926 15.4794 55.6324 -49.6591 -83.5724 -48.8182 GPRESSAVG: 139360 15.1664 -87.8219 -20.1256 -71.8417 16.2218 60.7966 -47.8695 -74.068 -51.5246 TIMING: 139360 CPU: 421.955, 0.00289528/step Wall: 421.955, 0.00289528/step, 0.290043 hours remaining, 205.542969 MB of memory in use. ENERGY: 139360 772.7506 2079.4913 1958.7811 115.2453 -206671.7260 17836.5722 117.9538 0.0000 34239.5034 -149551.4283 299.0221 -183790.9316 -149448.4117 297.8941 -114.6315 -78.3785 556283.2641 -6.5125 -6.7122 PRESSURE: 139400 -107.591 17.3524 -128.743 26.487 174.571 -12.5563 -54.302 22.1912 101.159 GPRESSURE: 139400 -52.1718 108.64 -160.021 -42.7299 155.033 -70.0402 -0.28599 74.8634 167.433 PRESSAVG: 139400 -44.7165 -3.4001 -115.222 3.36044 60.0878 -47.7125 -79.0134 -80.472 -50.0203 GPRESSAVG: 139400 -48.3434 -4.40968 -118.269 8.53351 59.5509 -55.6931 -83.2481 -81.6438 -46.639 TIMING: 139400 CPU: 422.073, 0.00293751/step Wall: 422.073, 0.00293752/step, 0.294241 hours remaining, 205.542969 MB of memory in use. ENERGY: 139400 758.5875 2023.6151 2005.0049 114.8172 -206722.1436 17970.9648 110.4038 0.0000 34123.2416 -149615.5086 298.0068 -183738.7503 -149524.5598 297.6950 56.0464 90.0983 555424.5153 -11.5497 -11.8105 PRESSURE: 139440 -297.874 -73.8521 -140.106 -70.6831 -23.1858 -111.017 -21.6007 -57.0531 147.963 GPRESSURE: 139440 -292.511 -128.563 -142.596 -82.1061 21.7616 -154.742 -17.3308 105.674 198.184 PRESSAVG: 139440 -121.106 -13.5859 -92.5217 -7.8802 36.7872 -5.32817 -0.193164 32.2457 106.194 GPRESSAVG: 139440 -119.548 -16.8692 -91.1686 -5.62848 34.6582 4.25484 10.0271 23.3933 106.745 TIMING: 139440 CPU: 422.189, 0.00290134/step Wall: 422.189, 0.00290133/step, 0.290585 hours remaining, 205.542969 MB of memory in use. ENERGY: 139440 742.7353 2061.4292 1985.2361 114.7467 -206497.0781 17747.4587 114.5491 0.0000 34089.5265 -149641.3965 297.7123 -183730.9230 -149548.6704 297.5112 -57.6987 -24.1886 555683.9684 7.2916 7.2850 PRESSURE: 139480 -354.386 73.7016 -154.199 90.2502 -143.518 -12.6385 -20.798 127.557 147.047 GPRESSURE: 139480 -261.3 94.8594 -215.401 47.2515 -117.711 -22.6323 40.5404 116.433 119.191 PRESSAVG: 139480 -125.325 -56.3029 -174.114 -44.2349 -43.8667 -97.1823 -32.1164 9.474 170.255 GPRESSAVG: 139480 -121.386 -54.5059 -181.345 -48.5265 -45.7547 -98.7184 -24.4907 10.0218 167.919 TIMING: 139480 CPU: 422.304, 0.00288393/step Wall: 422.304, 0.00288393/step, 0.28881 hours remaining, 205.542969 MB of memory in use. ENERGY: 139480 776.6602 2009.7486 2017.2249 119.5984 -206480.8342 17820.8926 113.3931 0.0000 34097.6274 -149525.6892 297.7831 -183623.3165 -149426.2908 297.7119 -116.9522 -86.6065 555873.0862 0.3546 0.2594 PRESSURE: 139520 -177.442 -21.3192 57.0639 -25.9219 -166.585 -36.3023 90.356 75.2348 106.003 GPRESSURE: 139520 -142.376 -7.49432 74.2095 5.38716 -150.024 22.7325 31.524 103.928 154.802 PRESSAVG: 139520 -50.0505 33.3001 -66.6871 42.9668 -37.1809 -45.8586 6.08328 107.344 96.1229 GPRESSAVG: 139520 -51.64 33.4667 -56.0625 46.6783 -34.9557 -44.2799 -6.93695 111.905 96.7279 TIMING: 139520 CPU: 422.42, 0.00289179/step Wall: 422.42, 0.00289179/step, 0.289564 hours remaining, 205.542969 MB of memory in use. ENERGY: 139520 765.2053 2095.2326 1994.3079 120.8096 -206344.8244 17793.8939 109.4519 0.0000 33959.9700 -149505.9534 296.5809 -183465.9234 -149407.9028 298.1681 -79.3415 -45.8660 556160.9877 2.9639 3.3774 PRESSURE: 139560 -232.854 84.4449 -31.5193 85.2727 -222.968 182.118 0.640581 158.474 -244.437 GPRESSURE: 139560 -221.434 145.62 -70.2284 22.9824 -167.784 118.349 -29.4513 113.873 -210.491 PRESSAVG: 139560 66.7361 59.156 -0.0311142 62.9673 -102.837 8.5308 37.0616 43.8149 197.024 GPRESSAVG: 139560 62.0047 58.747 -1.38663 52.9622 -100.152 7.34732 37.6065 38.9998 197.055 TIMING: 139560 CPU: 422.537, 0.00293617/step Wall: 422.537, 0.00293618/step, 0.293976 hours remaining, 205.542969 MB of memory in use. ENERGY: 139560 716.7931 2087.6303 1995.4536 108.4911 -206183.4647 17608.9243 113.7006 0.0000 34014.7848 -149537.6868 297.0596 -183552.4716 -149441.2998 296.9668 -233.4197 -199.9032 556482.5937 53.6410 52.9693 PRESSURE: 139600 -16.5667 46.201 151.969 57.7912 -156.902 118.959 157.779 29.6352 -370.676 GPRESSURE: 139600 -4.2912 88.399 156.512 -0.219503 -122.067 56.8261 127.827 91.9821 -319.44 PRESSAVG: 139600 70.7259 -74.6485 121.022 -78.9207 -9.22676 133.258 143.988 70.7825 -11.074 GPRESSAVG: 139600 71.892 -75.212 114.818 -63.0215 -8.09752 136 149.432 78.1401 -12.1655 TIMING: 139600 CPU: 422.656, 0.0029715/step Wall: 422.656, 0.0029715/step, 0.29748 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: 139600 792.5734 2039.3045 1982.6921 108.2963 -206417.1959 17800.2315 106.5993 0.0000 34078.4777 -149509.0211 297.6158 -183587.4988 -149399.0620 297.4008 -181.3817 -148.5994 556578.7366 16.8084 17.2096 PRESSURE: 139640 -79.7672 -165.506 -100.598 -157.385 212.373 300.483 -99.7929 112.663 -259.171 GPRESSURE: 139640 -45.0063 -130.939 -114.254 -142.819 303.313 342.233 -101.248 176.308 -281.744 PRESSAVG: 139640 87.8715 14.5954 -13.7853 30.1169 -0.228275 217.798 -21.0328 72.9988 -102.345 GPRESSAVG: 139640 89.5304 10.5088 -12.4938 28.1456 1.22392 213.627 -19.1243 65.9599 -105.599 TIMING: 139640 CPU: 422.772, 0.00289443/step Wall: 422.772, 0.00289443/step, 0.289732 hours remaining, 205.542969 MB of memory in use. ENERGY: 139640 693.8584 2021.0552 2004.4070 121.0326 -206336.8244 17844.6974 113.0456 0.0000 34014.3624 -149524.3659 297.0559 -183538.7283 -149420.4095 298.1930 -42.1887 -7.8124 556544.7885 -4.9006 -4.9482 PRESSURE: 139680 -111.047 23.0125 145.732 -9.83388 -110.016 299.854 111.82 115.193 17.3789 GPRESSURE: 139680 -74.373 20.5463 222.133 -71.2626 -67.015 240.75 83.2434 160.781 46.4178 PRESSAVG: 139680 -101.595 -72.8078 113.819 -74.3589 24.6186 180.796 109.339 -5.42552 -35.5859 GPRESSAVG: 139680 -102.08 -67.5128 125.005 -81.3789 20.4069 179.632 99.0191 8.37764 -30.9042 TIMING: 139680 CPU: 422.889, 0.0029198/step Wall: 422.889, 0.0029198/step, 0.292239 hours remaining, 205.542969 MB of memory in use. ENERGY: 139680 713.9954 2122.6117 1986.6184 127.0328 -206414.9323 17738.6042 115.5102 0.0000 34041.3200 -149569.2396 297.2913 -183610.5596 -149471.1290 297.6193 -67.8950 -31.6567 555457.5344 -37.5207 -37.5256 PRESSURE: 139720 -78.3421 79.76 225.281 10.7706 -213.109 78.546 205.06 -50.7085 -286.467 GPRESSURE: 139720 -80.7947 80.7334 231.546 2.83952 -155.189 118.275 166.86 11.0983 -243.381 PRESSAVG: 139720 5.5975 125.36 142.19 64.3684 60.6867 178.307 111.982 20.4543 -9.67609 GPRESSAVG: 139720 1.58048 121.544 127.785 64.5144 61.8566 180.585 119.048 10.5961 -6.60104 TIMING: 139720 CPU: 423.005, 0.00289895/step Wall: 423.005, 0.00289895/step, 0.290121 hours remaining, 205.542969 MB of memory in use. ENERGY: 139720 719.5855 2035.7944 1979.2771 114.6778 -205966.8255 17505.8598 112.2015 0.0000 33926.9089 -149572.5205 296.2921 -183499.4295 -149484.9226 298.1986 -192.6393 -159.7882 556148.3613 18.8694 18.9453 PRESSURE: 139760 -261.125 27.016 -9.83114 -24.7065 140.606 262.619 -39.0315 181.88 44.9744 GPRESSURE: 139760 -217.527 -40.1221 -29.424 7.41342 153.122 257.559 10.2573 151.048 86.0981 PRESSAVG: 139760 5.12925 -59.8459 14.7545 -124.49 55.9528 142.246 -11.9321 36.7324 -28.0549 GPRESSAVG: 139760 11.5145 -59.9317 19.6929 -130.394 54.5553 146.479 -14.0787 33.3142 -33.4814 TIMING: 139760 CPU: 423.121, 0.00290712/step Wall: 423.121, 0.00290712/step, 0.290906 hours remaining, 205.542969 MB of memory in use. ENERGY: 139760 778.3716 2011.8969 2000.5379 125.9084 -206324.4369 17747.8834 112.1216 0.0000 33967.3284 -149580.3888 296.6451 -183547.7172 -149490.8070 297.6046 -25.1814 7.2311 555366.5586 11.0091 10.8628 PRESSURE: 139800 -156.343 -45.0165 129.103 -81.583 167.413 58.0566 106.981 55.6089 31.9927 GPRESSURE: 139800 -73.5274 -97.153 87.7122 -89.8503 179.719 131.127 151.695 -22.2836 20.4427 PRESSAVG: 139800 -209.54 42.6437 53.2547 -1.49882 59.596 183.526 23.8935 146.625 119.359 GPRESSAVG: 139800 -215.341 38.6929 59.3351 -0.29354 58.9071 179.095 24.1534 147.416 124.221 TIMING: 139800 CPU: 423.237, 0.00289337/step Wall: 423.237, 0.00289337/step, 0.289497 hours remaining, 205.542969 MB of memory in use. ENERGY: 139800 724.6411 2092.1030 1982.2821 115.4304 -206319.9577 17744.6260 114.6569 0.0000 33982.7820 -149563.4361 296.7801 -183546.2181 -149459.7810 297.0406 14.3540 42.2114 555480.7222 -10.1949 -10.7376 PRESSURE: 139840 118.081 -8.43603 49.9676 25.2396 -30.6765 -36.4454 9.47773 45.4549 -159.402 GPRESSURE: 139840 123.064 -69.4884 20.9846 -29.622 12.8995 -2.27956 8.77406 -16.8299 -102.839 PRESSAVG: 139840 24.3891 -101.828 107.234 -101.167 -8.9799 82.4921 89.8395 109.773 -56.8932 GPRESSAVG: 139840 27.9319 -88.4049 98.5512 -103.539 -8.46637 87.6721 92.6941 111.313 -60.335 TIMING: 139840 CPU: 423.355, 0.00294453/step Wall: 423.355, 0.00294453/step, 0.294584 hours remaining, 205.542969 MB of memory in use. ENERGY: 139840 712.8423 2064.3759 1988.9173 123.9368 -206279.0121 17577.8650 105.2593 0.0000 34162.6363 -149543.1793 298.3508 -183705.8156 -149448.7966 297.1457 -23.9993 11.0416 555452.0939 -13.8280 -13.6231 PRESSURE: 139880 -88.4461 -219.089 37.5108 -199.886 244.804 31.4869 -35.9342 40.1495 133.132 GPRESSURE: 139880 -34.9229 -155.82 73.583 -292.253 273 -3.35878 -47.7276 161.208 150.698 PRESSAVG: 139880 29.4962 -213.13 77.9698 -180.221 82.3588 -108.514 8.57873 -43.8782 29.0561 GPRESSAVG: 139880 27.5003 -214.232 82.0219 -179.737 82.7342 -117.588 8.59926 -36.3477 31.239 TIMING: 139880 CPU: 423.472, 0.00293905/step Wall: 423.472, 0.00293905/step, 0.294003 hours remaining, 205.542969 MB of memory in use. ENERGY: 139880 738.8650 2080.7482 1992.3149 120.2870 -206717.5411 17953.2910 97.6795 0.0000 34265.7136 -149468.6419 299.2510 -183734.3555 -149365.1075 298.4687 96.4969 129.5918 555767.4677 46.9703 47.1579 PRESSURE: 139920 126.181 -78.1193 -25.2187 -49.4828 -137.62 123.235 -15.2957 24.4133 -8.3298 GPRESSURE: 139920 142.486 -59.4528 10.3385 -32.0719 -42.6779 48.3659 10.6726 100.986 -18.7076 PRESSAVG: 139920 -13.7572 -198.026 -5.87259 -169.191 187.629 -30.0952 -40.6702 -66.6581 -127.113 GPRESSAVG: 139920 -12.9454 -203.687 -4.5485 -164.225 189.843 -25.8674 -41.302 -69.839 -130.515 TIMING: 139920 CPU: 423.588, 0.002908/step Wall: 423.588, 0.002908/step, 0.290864 hours remaining, 205.542969 MB of memory in use. ENERGY: 139920 734.6670 2112.0963 1962.5464 111.0914 -206273.1458 17837.5516 107.5698 0.0000 33938.8727 -149468.7506 296.3966 -183407.6233 -149379.6423 298.2994 -6.5895 27.0335 555947.9882 15.5862 15.4607 PRESSURE: 139960 -42.6251 -22.5451 89.4017 -46.9603 -122.793 151.908 106.085 -24.2115 0.830558 GPRESSURE: 139960 6.61515 -38.8036 83.5152 -29.2293 -75.1223 81.0503 54.2052 -27.0384 6.38323 PRESSAVG: 139960 91.0042 84.4238 -26.3031 83.8827 -69.8072 238.331 -0.540796 86.0472 28.6145 GPRESSAVG: 139960 91.1693 80.9436 -33.8777 80.8128 -70.3625 239.797 4.48686 81.2234 30.4117 TIMING: 139960 CPU: 423.704, 0.00289225/step Wall: 423.704, 0.00289225/step, 0.289257 hours remaining, 205.542969 MB of memory in use. ENERGY: 139960 766.7604 2089.4140 1967.5770 112.0713 -206540.7517 17932.3487 110.7166 0.0000 34063.1821 -149498.6816 297.4822 -183561.8637 -149406.5040 297.5572 -54.8626 -20.7080 556424.8064 16.6038 17.0728 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140000 -62.7482 -69.1239 -22.6655 -80.1811 -106.828 -57.5644 1.69939 -150.109 -30.9677 GPRESSURE: 140000 -20.905 -79.7817 -13.1115 -76.4306 -56.4101 -97.0886 -0.593626 -168.123 -24.5886 PRESSAVG: 140000 -53.9594 -46.7263 21.018 -61.1345 -116.027 -76.3759 41.8376 -231.404 131.142 GPRESSAVG: 140000 -49.2693 -48.246 19.3421 -54.6323 -112.052 -73.6116 43.2818 -232.19 124.708 TIMING: 140000 CPU: 423.839, 0.0033747/step Wall: 423.839, 0.00337469/step, 0.337469 hours remaining, 205.667969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140000 735.0142 2101.5461 1950.6708 119.9022 -206654.7589 17977.0231 102.0635 0.0000 34186.0504 -149482.4887 298.5553 -183668.5391 -149386.0568 298.1122 -66.8480 -33.9679 556393.9067 -12.9479 -12.2044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 PRESSURE: 140040 137.286 43.2764 88.7771 -23.1529 223.233 -12.0538 113.267 -0.533603 -205.212 GPRESSURE: 140040 191.488 39.324 118.199 -30.4272 207.367 -127.438 172.861 41.5716 -159.072 PRESSAVG: 140040 24.4009 -12.4906 74.555 -47.2282 80.6722 63.5012 96.6208 17.7887 -66.0177 GPRESSAVG: 140040 20.0472 -0.37241 80.5855 -51.1577 77.354 62.1745 87.3804 15.6569 -59.5046 TIMING: 140040 CPU: 423.958, 0.00298272/step Wall: 423.958, 0.00298272/step, 0.298239 hours remaining, 205.667969 MB of memory in use. ENERGY: 140040 767.8313 2093.8499 1965.4561 103.8541 -206679.3172 17934.7789 106.8664 0.0000 34149.5075 -149557.1731 298.2361 -183706.6806 -149458.1419 298.3178 51.7689 79.9276 556181.1615 13.0185 12.6322 PRESSURE: 140080 -207.958 -348.065 -94.5066 -361.117 -130.017 -51.6529 -55.4036 10.047 -151.64 GPRESSURE: 140080 -199.443 -292.932 -63.1872 -341.95 -33.731 70.4184 -142.746 54.766 -151.622 PRESSAVG: 140080 23.0469 9.51909 18.1813 -45.702 107.163 3.10548 49.4997 50.237 -21.8646 GPRESSAVG: 140080 25.1562 0.889668 15.9237 -44.5045 113.545 -2.68944 56.1426 59.461 -30.1499 TIMING: 140080 CPU: 424.077, 0.00295473/step Wall: 424.077, 0.00295472/step, 0.295406 hours remaining, 205.667969 MB of memory in use. ENERGY: 140080 785.1512 2106.4933 1954.1153 112.4026 -206262.7906 17702.0658 110.6045 0.0000 34007.5278 -149484.4301 296.9962 -183491.9580 -149383.5977 297.2701 -163.2052 -128.2652 556835.9325 36.1151 36.1838 PRESSURE: 140120 -124.874 -72.3078 39.9804 -109.599 -118.123 -45.4926 78.4466 -64.3915 -257.772 GPRESSURE: 140120 -46.6951 -162.103 48.671 -57.2212 -136.464 -67.9432 -2.47901 -123.232 -202.439 PRESSAVG: 140120 -65.981 -180.306 -110.757 -205.493 94.2903 -14.2539 -72.4248 8.78809 -126.374 GPRESSAVG: 140120 -68.3313 -184.165 -102.065 -204.792 91.3431 -10.7502 -78.4097 4.54213 -119.399 TIMING: 140120 CPU: 424.194, 0.00293777/step Wall: 424.194, 0.00293777/step, 0.293679 hours remaining, 205.667969 MB of memory in use. ENERGY: 140120 737.8297 2058.8615 1968.6142 107.9667 -206110.2896 17496.8467 116.0182 0.0000 34166.1080 -149458.0446 298.3811 -183624.1526 -149356.0354 298.3648 -166.9230 -128.5327 556073.8125 -32.6882 -32.1291 PRESSURE: 140160 -73.2799 -123.311 116.975 -124.591 40.5478 -197.933 151.98 -162.064 37.0315 GPRESSURE: 140160 -83.5588 -152.577 114.388 -127.68 83.1249 -144.247 142.968 -127.795 104.369 PRESSAVG: 140160 37.9782 -10.7844 43.5499 -26.7735 -87.8226 -133.864 93.0685 -133.554 70.5148 GPRESSAVG: 140160 35.556 -6.48793 32.0238 -23.6931 -88.7698 -138.788 106.871 -133.903 73.4819 TIMING: 140160 CPU: 424.312, 0.00293577/step Wall: 424.312, 0.00293578/step, 0.293447 hours remaining, 205.667969 MB of memory in use. ENERGY: 140160 739.6166 2102.6385 1983.8086 114.4209 -206154.2669 17640.1726 108.7103 0.0000 34150.4694 -149314.4301 298.2445 -183464.8995 -149219.5289 297.7010 1.4331 34.6452 555480.2478 6.8901 6.7560 PRESSURE: 140200 -92.0327 -47.3823 -194.777 7.57801 -241.81 -183.94 -50.9487 -43.9766 103.315 GPRESSURE: 140200 -50.8388 26.9031 -120.411 7.61031 -179 -194.313 -77.0468 15.0873 107.276 PRESSAVG: 140200 74.5851 -10.9749 -33.4018 6.4858 -150.747 -28.8576 53.4321 52.8932 -13.4476 GPRESSAVG: 140200 76.8015 -7.87362 -26.517 3.40171 -151.824 -20.9602 45.0677 58.969 -14.4718 TIMING: 140200 CPU: 424.429, 0.00292492/step Wall: 424.429, 0.00292492/step, 0.29233 hours remaining, 205.667969 MB of memory in use. ENERGY: 140200 752.1219 2136.4362 1995.4775 117.1437 -206475.1139 17872.9899 119.2058 0.0000 34176.3862 -149305.3527 298.4709 -183481.7388 -149207.6896 297.8203 -76.8426 -40.8545 555766.4836 -29.8699 -29.8313 PRESSURE: 140240 118.872 9.6801 -120.599 111.946 -115.509 -19.0581 -93.9783 82.1768 7.39599 GPRESSURE: 140240 170.234 -7.15135 -61.9084 84.913 -40.366 75.578 -94.0984 21.6972 -12.3641 PRESSAVG: 140240 26.5222 -2.93623 -75.4037 78.8771 -20.2539 -79.4503 11.6154 52.8064 -2.29605 GPRESSAVG: 140240 32.7367 -8.55027 -75.5973 79.2749 -24.4295 -72.0807 7.3929 35.609 -5.63966 TIMING: 140240 CPU: 424.546, 0.00294374/step Wall: 424.546, 0.00294374/step, 0.294178 hours remaining, 205.667969 MB of memory in use. ENERGY: 140240 771.0229 2081.5558 1964.9791 110.0031 -206286.2335 17924.9564 116.9786 0.0000 34135.6957 -149181.0419 298.1155 -183316.7376 -149088.4455 298.8093 3.5863 39.1681 556368.8603 1.3241 0.8892 PRESSURE: 140280 -200.984 -226.215 -167.161 -86.1104 -190.824 -10.3793 -170.903 -2.65435 -218.206 GPRESSURE: 140280 -87.6708 -193.356 -188.159 17.0185 -207.286 -36.8136 -36.5254 -72.1808 -227.525 PRESSAVG: 140280 99.1796 -170.355 -22.9834 -50.2913 -120.129 -14.8601 -20.1023 32.2805 -27.3638 GPRESSAVG: 140280 92.0728 -161.478 -20.181 -52.2116 -114.285 -31.951 -12.3609 47.4164 -25.8806 TIMING: 140280 CPU: 424.664, 0.00294957/step Wall: 424.664, 0.00294957/step, 0.294728 hours remaining, 205.667969 MB of memory in use. ENERGY: 140280 722.6926 2038.4611 2004.3585 120.2894 -206094.7615 17611.9553 113.5878 0.0000 34302.7577 -149180.6591 299.5745 -183483.4168 -149086.4121 298.7339 -203.3379 -174.1606 557089.7488 -16.1044 -16.0309 LDB: ============= START OF LOAD BALANCING ============== 428.074 LDB: ============== END OF LOAD BALANCING =============== 428.074 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 428.076 PRESSURE: 140320 117.228 -117.734 90.2802 -47.8849 181.849 -210.124 124.541 -237.15 -77.402 GPRESSURE: 140320 107.112 -192.455 75.1586 -46.1777 281.717 -157.461 71.6623 -242.168 -67.571 PRESSAVG: 140320 -76.1108 -164.166 7.98419 -56.5428 24.6223 -32.5191 21.2708 -47.4541 -31.2671 GPRESSAVG: 140320 -70.2311 -161.143 -1.10881 -60.7648 22.1079 -26.3155 18.6675 -54.3245 -34.6397 TIMING: 140320 CPU: 424.784, 0.00298494/step Wall: 424.784, 0.00298494/step, 0.298228 hours remaining, 205.269531 MB of memory in use. ENERGY: 140320 716.7905 2082.5763 1989.8612 117.6993 -206084.9633 17752.2515 116.5776 0.0000 34197.5074 -149111.6994 298.6553 -183309.2068 -149013.0406 299.7773 73.8917 107.0861 556361.9243 -27.5852 -27.5876 PRESSURE: 140360 -304.434 126.491 -44.95 168.466 4.63977 -117.139 -30.8301 -192.501 31.3654 GPRESSURE: 140360 -255.376 181.509 12.1819 187.294 26.0642 -29.2087 16.7352 -235.322 69.0412 PRESSAVG: 140360 16.6194 28.965 0.46877 78.7246 30.9078 -144.985 19.2262 -204.629 21.0866 GPRESSAVG: 140360 13.0409 18.573 -1.37458 72.2917 29.7093 -144.551 24.8143 -208.174 26.5345 TIMING: 140360 CPU: 424.901, 0.00293747/step Wall: 424.901, 0.00293747/step, 0.293453 hours remaining, 205.472656 MB of memory in use. ENERGY: 140360 742.0672 2030.0376 2002.8582 111.3444 -206113.0368 17623.7629 110.2617 0.0000 34360.8499 -149131.8550 300.0818 -183492.7049 -149034.7894 299.9703 -89.4763 -53.4234 555859.2894 22.8713 23.0949 LDB: ============= START OF LOAD BALANCING ============== 428.369 LDB: Largest compute 4820 load 0.029045 is 24.7% of average load 0.117545 LDB: Average compute 0.001718 is 1.5% of average load 0.117545 LDB: TIME 428.372 LOAD: AVG 0.117545 MAX 0.161014 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.473 MB LDB: TIME 428.372 LOAD: AVG 0.117545 MAX 0.161014 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: TIME 428.372 LOAD: AVG 0.117545 MAX 0.161014 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 428.374 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 428.378 PRESSURE: 140400 -132.201 -60.5494 82.7745 -10.0332 -222.616 82.6463 92.4867 50.1499 72.923 GPRESSURE: 140400 -45.0308 -53.4942 124.423 -24.178 -216.664 163.582 85.1522 14.0463 89.2677 PRESSAVG: 140400 -38.7791 -33.2044 75.8004 15.6886 -39.2837 15.5811 97.0072 -47.3993 31.1658 GPRESSAVG: 140400 -37.7157 -32.4722 74.6623 27.2474 -36.2617 7.62832 99.1446 -42.1424 27.7888 TIMING: 140400 CPU: 425.027, 0.00314883/step Wall: 425.027, 0.00314883/step, 0.314533 hours remaining, 205.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140400 703.2248 2153.7209 2009.1283 129.0286 -206167.9821 17626.2545 115.6703 0.0000 34248.6313 -149182.3235 299.1018 -183430.9548 -149085.2941 298.5868 -93.9646 -57.4756 555718.2879 -15.6323 -15.3962 PRESSURE: 140440 -284.806 28.2598 25.0078 33.93 109.153 103.716 66.0756 53.5095 -32.8588 GPRESSURE: 140440 -252.483 6.13232 120.058 6.28103 150.429 37.1362 22.247 77.0703 0.129022 PRESSAVG: 140440 -141.248 -103.506 -80.1086 -60.8704 -79.5184 53.1443 -41.3534 23.5122 122.713 GPRESSAVG: 140440 -143.7 -101.988 -76.9395 -72.3025 -76.6952 60.7687 -49.7654 21.3299 123.164 TIMING: 140440 CPU: 425.144, 0.0029239/step Wall: 425.144, 0.00292391/step, 0.292033 hours remaining, 205.328125 MB of memory in use. ENERGY: 140440 743.9661 2068.8145 1992.5188 120.3586 -205949.6320 17537.1028 112.9144 0.0000 34197.3909 -149176.5659 298.6543 -183373.9568 -149087.0458 299.5810 -69.5040 -33.9751 556150.5787 -32.6845 -32.4103 PRESSURE: 140480 -320.773 -7.80943 20.4559 -67.4866 -105.753 -12.6916 -0.986845 -93.6825 117.246 GPRESSURE: 140480 -216.126 68.8652 52.5814 -109.464 -76.181 43.9492 80.6092 -109.596 95.5986 PRESSAVG: 140480 3.56412 51.9146 60.5409 11.2449 -27.1655 -1.51588 65.0262 -75.3113 114.814 GPRESSAVG: 140480 9.0567 51.6142 63.1606 13.6554 -27.5196 4.25605 59.6513 -76.1185 109.949 TIMING: 140480 CPU: 425.262, 0.00295344/step Wall: 425.262, 0.00295344/step, 0.29495 hours remaining, 205.328125 MB of memory in use. ENERGY: 140480 742.8531 2077.8595 1971.3500 114.0673 -206241.7026 17634.4591 114.2048 0.0000 34365.8566 -149221.0521 300.1256 -183586.9087 -149126.4348 298.5745 -103.0935 -65.5696 556314.1739 30.4044 30.4954 PRESSURE: 140520 -184.275 -80.7621 91.231 -129.295 -223.233 121.846 42.0475 53.935 -51.1889 GPRESSURE: 140520 -122.576 -161.517 40.3825 40.6815 -169.891 140.341 22.7283 -62.0575 -55.7318 PRESSAVG: 140520 -166.502 87.3025 90.7309 37.5491 9.42355 114.841 58.9539 28.5471 112.737 GPRESSAVG: 140520 -169.485 81.9679 88.2854 43.2429 10.1947 108.367 59.391 24.9391 116.888 TIMING: 140520 CPU: 425.38, 0.00294529/step Wall: 425.38, 0.00294529/step, 0.294103 hours remaining, 205.328125 MB of memory in use. ENERGY: 140520 742.4929 2103.4548 1991.9827 109.8315 -206300.8352 17710.7096 123.8290 0.0000 34214.2352 -149304.2995 298.8014 -183518.5347 -149203.5133 298.5677 -152.8990 -116.0662 556916.4258 -14.7804 -14.1340 PRESSURE: 140560 89.3136 -5.38421 129.148 -39.7346 -244.602 46.0096 69.1359 -13.9942 109.457 GPRESSURE: 140560 158.3 39.8855 102.805 -67.8218 -221.86 131.143 117.801 -68.6937 127.626 PRESSAVG: 140560 27.4709 40.0106 100.902 -12.8589 -149.306 -10.2019 49.8827 -76.4414 95.6639 GPRESSAVG: 140560 29.6929 48.3391 111.165 -11.8693 -149.763 -4.84935 53.8248 -76.1773 94.5727 TIMING: 140560 CPU: 425.496, 0.00290412/step Wall: 425.496, 0.00290412/step, 0.28996 hours remaining, 205.328125 MB of memory in use. ENERGY: 140560 746.6196 2077.9306 1980.4306 119.7502 -206316.7073 17694.3897 115.2140 0.0000 34216.9743 -149365.3982 298.8253 -183582.3725 -149270.1419 299.0241 -15.2770 21.3553 556867.1736 -8.7238 -8.4990 PRESSURE: 140600 -6.3642 49.8799 2.92864 8.97757 16.7466 75.4675 -60.7942 74.0631 -187.802 GPRESSURE: 140600 17.068 58.6911 -10.4371 -20.6938 47.5851 28.4151 -51.5958 71.2548 -134.35 PRESSAVG: 140600 22.5034 31.5046 102.194 -5.66265 -114.152 23.3534 21.7235 2.32173 37.5929 GPRESSAVG: 140600 24.4427 32.1888 99.5667 -18.3336 -120.578 11.9673 19.9195 14.8997 42.1306 TIMING: 140600 CPU: 425.613, 0.00292395/step Wall: 425.613, 0.00292395/step, 0.291907 hours remaining, 205.328125 MB of memory in use. ENERGY: 140600 748.1394 2072.4657 1978.8622 123.8990 -206150.9978 17779.2159 109.4621 0.0000 33983.5603 -149355.3933 296.7869 -183338.9535 -149262.7827 298.0694 -59.1400 -23.2322 556915.5662 -18.0184 -18.0016 PRESSURE: 140640 -101.797 -38.427 70.3261 -46.2586 -156.182 3.80352 98.9959 2.04212 338.219 GPRESSURE: 140640 -40.7618 -74.0572 49.9368 -143.157 -122.467 -18.2994 233.994 14.5852 345.438 PRESSAVG: 140640 60.6617 35.5163 -55.0193 21.0769 -72.777 16.7989 -51.3632 -12.0706 90.8278 GPRESSAVG: 140640 58.8387 31.4086 -47.5548 33.1648 -62.5789 31.0481 -52.0763 -23.4962 81.8151 TIMING: 140640 CPU: 425.729, 0.00288598/step Wall: 425.729, 0.00288598/step, 0.288085 hours remaining, 205.328125 MB of memory in use. ENERGY: 140640 737.1870 2083.2053 1997.9582 136.0649 -206634.5225 18016.3037 109.5749 0.0000 34283.5789 -149270.6498 299.4070 -183554.2286 -149173.1707 298.3855 26.7469 60.7365 556207.8338 26.2375 26.0250 PRESSURE: 140680 -57.8985 -74.4575 93.868 -52.2694 -166.995 -77.2216 190.845 -45.1325 -3.47216 GPRESSURE: 140680 -2.37786 -106.338 125.36 -71.9775 -149.485 -11.0223 98.1761 -16.4827 32.0349 PRESSAVG: 140680 -64.5747 -75.2867 13.7086 -71.7647 -24.5478 50.353 76.137 80.7025 131.578 GPRESSAVG: 140680 -66.5978 -76.117 5.57159 -73.6524 -28.2727 42.8246 83.5051 80.4289 137.604 TIMING: 140680 CPU: 425.844, 0.00287558/step Wall: 425.844, 0.00287558/step, 0.287014 hours remaining, 205.328125 MB of memory in use. ENERGY: 140680 740.0677 2038.8394 1989.8761 123.7328 -206378.3992 17760.2643 110.3260 0.0000 34290.3383 -149324.9548 299.4661 -183615.2931 -149232.8995 298.9496 -76.1218 -39.9427 557409.1752 14.1518 14.2445 PRESSURE: 140720 272.063 -18.4959 -110.915 -26.3463 141.729 33.7065 12.5979 65.739 113.362 GPRESSURE: 140720 328.498 -53.4733 -111.184 -45.6639 189.718 -23.1538 71.1355 61.0629 109.9 PRESSAVG: 140720 23.391 -125.025 -44.1606 -113.97 -6.01768 -53.3032 63.0741 -14.7909 -15.0416 GPRESSAVG: 140720 25.2991 -126.147 -41.4503 -116.092 -7.80466 -60.4454 65.7052 -12.1166 -15.3754 TIMING: 140720 CPU: 425.959, 0.00287984/step Wall: 425.959, 0.00287984/step, 0.287408 hours remaining, 205.328125 MB of memory in use. ENERGY: 140720 717.3633 2039.4190 1983.8588 120.4111 -206471.5361 17970.1875 107.8135 0.0000 34193.7828 -149338.7000 298.6228 -183532.4829 -149232.8220 299.3592 175.7180 209.3720 556768.3912 0.7772 0.7063 PRESSURE: 140760 -108.459 -151.237 -124.58 -141.675 -320.26 56.3686 -30.1105 96.0577 -215.389 GPRESSURE: 140760 -53.3593 -170.455 -242.022 -170.026 -295.949 -78.2989 61.0944 238.778 -194.033 PRESSAVG: 140760 30.9958 15.9546 -86.4043 8.47728 -78.9349 10.8138 40.0857 46.4651 6.1111 GPRESSAVG: 140760 30.5886 8.16586 -79.7388 13.7672 -77.1934 12.0436 32.5139 47.6505 4.51651 TIMING: 140760 CPU: 426.075, 0.00290434/step Wall: 426.075, 0.00290434/step, 0.289821 hours remaining, 205.328125 MB of memory in use. ENERGY: 140760 737.6061 2045.3886 1979.8668 125.4153 -206109.9118 17577.3820 108.3014 0.0000 34162.9992 -149372.9523 298.3540 -183535.9514 -149275.0849 299.7558 -214.7024 -181.1137 557790.1286 -13.9427 -14.0294 PRESSURE: 140800 -196.532 -10.9492 -17.1324 40.4906 80.1183 -283.013 -0.343058 -186.53 49.192 GPRESSURE: 140800 -78.7338 -80.4934 -25.3126 61.3627 73.0807 -307.778 -16.4056 -144.444 43.5519 PRESSAVG: 140800 42.5972 -45.6955 -148.198 -8.26214 -33.4402 -4.02304 -99.7009 62.9912 -34.3029 GPRESSAVG: 140800 43.5826 -29.2569 -154.328 -10.3471 -37.9169 -6.61528 -97.5697 59.07 -31.0929 TIMING: 140800 CPU: 426.192, 0.00291379/step Wall: 426.192, 0.00291379/step, 0.290731 hours remaining, 205.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140800 740.3695 2071.1444 1995.1983 118.6485 -206520.2395 17847.4289 109.3923 0.0000 34205.0392 -149433.0183 298.7211 -183638.0575 -149338.2181 298.9177 -22.4073 12.6329 556675.9919 -8.3820 -8.4757 PRESSURE: 140840 -77.0686 -153.348 -182.46 -21.5979 -372.633 -140.41 -148.403 -29.0611 -108.258 GPRESSURE: 140840 -92.0996 -85.2035 -175.419 17.1674 -316.05 -207.527 -72.977 -2.89173 -49.1293 PRESSAVG: 140840 -71.436 -89.3634 -9.37942 -7.89613 -141.033 -153.252 13.6191 -37.8341 138.703 GPRESSAVG: 140840 -71.2787 -96.958 -4.86935 6.03087 -136.342 -150.259 14.2282 -29.62 133.587 TIMING: 140840 CPU: 426.309, 0.00293028/step Wall: 426.309, 0.00293028/step, 0.292345 hours remaining, 205.328125 MB of memory in use. ENERGY: 140840 691.9585 2083.2479 1980.2248 118.8208 -206182.3818 17569.3379 118.5433 0.0000 34191.3449 -149428.9036 298.6015 -183620.2485 -149331.7120 297.8516 -185.9865 -152.4264 557470.6035 -24.5888 -24.6780 PRESSURE: 140880 -1.1887 -99.3024 -61.8034 12.6523 -167.896 -163.289 -51.1867 -108.008 -166.092 GPRESSURE: 140880 33.7815 -43.1553 -22.4684 -3.9092 -131.033 -159.283 -91.7532 -60.8536 -114.155 PRESSAVG: 140880 0.794858 -9.7216 8.81774 123.614 -25.3364 -106.164 16.3496 -28.9209 -19.8095 GPRESSAVG: 140880 -1.14974 -11.7433 8.21062 113.435 -28.9818 -107.885 10.791 -19.5368 -12.5907 TIMING: 140880 CPU: 426.426, 0.0029334/step Wall: 426.426, 0.0029334/step, 0.292623 hours remaining, 205.328125 MB of memory in use. ENERGY: 140880 758.7236 2102.5021 1984.5638 118.2762 -206435.1214 17915.5649 117.8776 0.0000 34071.1359 -149366.4773 297.5517 -183437.6132 -149273.6052 297.7938 -111.7254 -70.4687 556517.2571 -14.7837 -14.2407 PRESSURE: 140920 249.831 20.6391 39.0032 38.0209 245.151 -30.3374 -9.79623 -27.4554 101.085 GPRESSURE: 140920 254.847 15.8293 73.2342 10.8992 295.198 -102.751 -13.403 -9.53694 153.397 PRESSAVG: 140920 -83.0571 -60.7462 -35.4 5.65439 80.5045 26.7937 -39.2105 39.2593 52.2969 GPRESSAVG: 140920 -84.3715 -53.8098 -29.7318 -5.9307 83.8642 29.4432 -52.7196 24.5321 49.1901 TIMING: 140920 CPU: 426.542, 0.00290032/step Wall: 426.542, 0.00290032/step, 0.28929 hours remaining, 205.328125 MB of memory in use. ENERGY: 140920 703.5174 2061.3908 1988.8729 115.9940 -206432.4950 18064.6080 129.1740 0.0000 33998.1813 -149370.7564 296.9146 -183368.9377 -149270.3529 297.9569 198.6893 234.4803 555763.5073 16.5814 16.2276 PRESSURE: 140960 -95.1154 94.5473 19.1426 96.4185 -209.473 140.893 -6.60035 115.105 292.371 GPRESSURE: 140960 -50.2687 72.3015 -33.6803 43.5863 -169.616 223.865 -0.732136 81.7997 317.525 PRESSAVG: 140960 -49.2907 -80.5557 -52.1884 -68.7966 -64.5675 0.798571 -90.9934 -1.69172 117.313 GPRESSAVG: 140960 -44.9246 -87.9036 -56.0826 -55.8113 -66.832 8.46595 -84.61 -1.61402 115.638 TIMING: 140960 CPU: 426.659, 0.00292042/step Wall: 426.659, 0.00292042/step, 0.291264 hours remaining, 205.328125 MB of memory in use. ENERGY: 140960 721.7075 2079.4469 1983.3579 118.9387 -206060.2666 17632.0745 115.6495 0.0000 34045.6663 -149363.4253 297.3293 -183409.0916 -149266.5414 297.6767 -4.0725 32.5469 555543.5230 1.1515 1.2938 WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES PRESSURE: 141000 77.8172 -25.8749 -7.20166 -70.9262 -72.6648 130.387 40.7482 65.424 -18.6548 GPRESSURE: 141000 44.2574 -74.3229 -31.6176 -48.8075 -30.3109 191.39 37.7813 -31.0146 61.3309 PRESSAVG: 141000 21.8939 7.5113 11.9071 -15.6514 -37.1549 108.421 16.6915 58.5298 92.0428 GPRESSAVG: 141000 16.7316 1.55255 8.52937 -10.1232 -38.0719 95.8962 22.6852 57.2268 97.732 TIMING: 141000 CPU: 426.792, 0.00333637/step Wall: 426.792, 0.00333637/step, 0.33271 hours remaining, 205.328125 MB of memory in use. ENERGY: 141000 710.9715 2077.7257 1958.2566 122.1487 -206328.2830 17717.1620 114.3966 0.0000 34276.5431 -149351.0788 299.3456 -183627.6219 -149252.0594 297.8017 -4.5008 25.0925 555863.1815 25.5939 25.4639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 PRESSURE: 141040 -299.818 113.777 -49.9436 5.86113 98.5416 -27.3144 13.1154 -125.075 -368.341 GPRESSURE: 141040 -200.136 145.143 -100.836 39.4118 94.8076 -73.402 92.0808 -72.8657 -361.928 PRESSAVG: 141040 -8.04373 -44.7058 -91.6976 -119.953 45.5554 45.9976 -16.5921 -54.8489 4.49251 GPRESSAVG: 141040 -3.18048 -28.7786 -89.0034 -134.26 48.2283 59.5227 -13.7937 -57.804 -3.36916 TIMING: 141040 CPU: 426.911, 0.00297437/step Wall: 426.911, 0.00297437/step, 0.296578 hours remaining, 205.328125 MB of memory in use. ENERGY: 141040 738.4047 2083.8985 2000.9570 113.7821 -206210.5644 17652.5330 107.5152 0.0000 34209.9143 -149303.5596 298.7637 -183513.4738 -149204.8376 298.5634 -189.8725 -155.7522 556839.2698 14.0014 13.8929 PRESSURE: 141080 -224.989 46.0668 -121.976 -61.2334 -146.905 -9.8202 -93.7464 -69.1648 -589.177 GPRESSURE: 141080 -265.412 51.1867 -148.03 -89.3391 -59.2845 7.02891 -142.856 -24.4667 -532.712 PRESSAVG: 141080 26.5756 75.8618 -98.5542 -36.7914 175.344 -61.4275 -64.1035 -137.738 -206.499 GPRESSAVG: 141080 22.3143 57.0729 -102.745 -31.8722 175.432 -66.2592 -56.9008 -132.577 -202.231 TIMING: 141080 CPU: 427.028, 0.0029178/step Wall: 427.028, 0.0029178/step, 0.290905 hours remaining, 205.328125 MB of memory in use. ENERGY: 141080 709.9388 2081.9470 1984.9955 119.1229 -205828.8120 17340.5368 119.1497 0.0000 34249.3818 -149223.7395 299.1084 -183473.1213 -149127.7348 299.4075 -320.3568 -285.8031 557761.6395 -1.5266 -1.4950 PRESSURE: 141120 -266.591 27.6046 145.695 -35.2204 -94.8669 -173.561 128.898 -132.089 -344.301 GPRESSURE: 141120 -164.228 -27.2687 151.768 -43.4232 -115.807 -198.142 164.747 -53.1838 -335.49 PRESSAVG: 141120 30.2911 30.4424 -12.2858 -58.0768 58.7016 -121.571 -14.5781 -146.021 -149.079 GPRESSAVG: 141120 30.2467 43.8165 -14.7013 -64.4184 60.1563 -120.336 -18.8629 -140.858 -151.237 TIMING: 141120 CPU: 427.146, 0.00295781/step Wall: 427.146, 0.00295781/step, 0.294861 hours remaining, 205.328125 MB of memory in use. ENERGY: 141120 750.1000 2113.9530 1964.4789 120.6678 -206042.3795 17689.6211 128.0716 0.0000 34091.1331 -149184.3540 297.7263 -183275.4871 -149090.1019 298.5191 -235.2532 -205.1749 557719.1183 -20.0287 -20.2782 PRESSURE: 141160 38.075 51.843 -65.6019 62.4952 152.056 -41.6817 -59.6089 50.57 -6.38451 GPRESSURE: 141160 47.2638 -9.77121 -63.324 124.13 180.985 -3.17882 -67.8396 26.464 55.9893 PRESSAVG: 141160 33.6463 40.9633 -7.81407 8.31817 126.78 -171.849 -0.984243 -75.365 -67.702 GPRESSAVG: 141160 41.1203 36.1444 2.95862 13.2619 120.707 -175.968 0.994813 -82.5248 -69.0676 TIMING: 141160 CPU: 427.264, 0.00293428/step Wall: 427.264, 0.00293428/step, 0.292482 hours remaining, 205.328125 MB of memory in use. ENERGY: 141160 716.7829 2086.8436 1999.6940 118.6997 -206112.3560 17907.9099 115.7349 0.0000 34026.3288 -149140.3621 297.1604 -183166.6909 -149040.3400 298.6705 61.2488 94.7459 556421.5505 30.9082 30.9197 PRESSURE: 141200 -11.2004 108.258 22.8849 164.926 -160.735 110.378 -31.0264 168.275 -55.9512 GPRESSURE: 141200 66.2956 83.6507 34.827 192.873 -114.684 101.592 64.9096 151.697 -88.041 PRESSAVG: 141200 52.7249 18.9654 1.21031 55.6519 65.0857 -9.66087 -37.4393 69.2823 -61.1711 GPRESSAVG: 141200 51.3778 24.9426 -7.70918 57.4875 68.858 -6.77285 -32.7915 71.0433 -62.2198 TIMING: 141200 CPU: 427.381, 0.00291941/step Wall: 427.381, 0.00291941/step, 0.290968 hours remaining, 205.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 141200 710.0431 2125.0340 1989.9015 121.9692 -205855.1815 17626.7964 112.6606 0.0000 34141.0130 -149027.7638 298.1620 -183168.7768 -148926.5379 298.3563 -75.9621 -45.4765 557127.1306 18.8798 19.3387 PRESSURE: 141240 -14.6866 -228.532 51.0757 -141.278 -16.8464 -102.923 58.2219 -3.0611 -87.0879 GPRESSURE: 141240 23.8454 -201.356 59.2517 -82.5211 5.98743 -112.04 -18.0287 32.8438 -43.4175 PRESSAVG: 141240 1.81409 -46.9228 92.0255 27.4851 -1.08591 10.6325 76.0386 70.2541 36.6905 GPRESSAVG: 141240 2.0059 -39.0847 89.6171 21.2752 -7.2607 10.2056 69.716 66.3338 42.7446 TIMING: 141240 CPU: 427.496, 0.00289745/step Wall: 427.496, 0.00289745/step, 0.288747 hours remaining, 205.328125 MB of memory in use. ENERGY: 141240 710.1177 2067.5928 2020.2843 119.8160 -205915.1959 17557.9486 119.4931 0.0000 34258.5426 -149061.4009 299.1884 -183319.9435 -148968.7087 298.7794 -39.5403 -4.5282 556219.4592 12.4729 12.4966 PRESSURE: 141280 -153.49 82.1401 -75.4364 167.302 -254.99 -1.13989 -63.1096 88.483 -140.6 GPRESSURE: 141280 -108.144 80.5946 -69.6588 34.7313 -175.805 35.3682 -172.882 83.6141 -167.032 PRESSAVG: 141280 48.8374 1.06192 32.3451 98.1997 -62.3137 -30.3214 34.1495 73.6941 48.41 GPRESSAVG: 141280 45.4745 -22.4708 33.8187 111.641 -56.4567 -32.5962 32.8416 70.2957 44.4312 TIMING: 141280 CPU: 427.613, 0.00290577/step Wall: 427.613, 0.00290577/step, 0.289544 hours remaining, 205.328125 MB of memory in use. ENERGY: 141280 771.5208 2104.7978 2001.3143 129.7684 -206102.0978 17507.6531 116.8812 0.0000 34374.0028 -149096.1594 300.1967 -183470.1622 -149001.2910 299.7121 -183.0265 -150.3270 555930.8248 11.6446 11.1497 PRESSURE: 141320 94.9678 -218.873 17.2724 -164.961 21.3172 -34.294 120.856 29.8938 -9.02016 GPRESSURE: 141320 117.635 -297.369 -38.8427 -110.168 69.7919 -8.35597 81.8986 72.5001 6.97168 PRESSAVG: 141320 -19.6645 -76.5697 -92.0292 -7.93203 53.6568 -6.48029 -32.5086 83.3759 -22.5748 GPRESSAVG: 141320 -16.121 -69.4122 -98.2534 -4.97498 53.0157 -8.62487 -31.0674 84.8698 -25.1438 TIMING: 141320 CPU: 427.731, 0.00295224/step Wall: 427.731, 0.00295224/step, 0.294141 hours remaining, 205.328125 MB of memory in use. ENERGY: 141320 725.6631 2072.3020 1994.2034 129.2200 -206224.0204 17747.3280 123.9987 0.0000 34345.5584 -149085.7468 299.9483 -183431.3052 -148989.0164 299.7764 35.7550 64.7995 555394.1309 3.8058 3.9170 PRESSURE: 141360 167.164 8.72921 -29.1643 10.2682 37.047 146.365 34.6379 163.522 96.0037 GPRESSURE: 141360 155.13 -35.4884 -72.7446 16.4187 98.8403 73.2387 -27.1048 177.129 136.15 PRESSAVG: 141360 10.3208 -58.697 -10.9351 -36.4267 13.6937 -11.1206 75.8965 24.0566 46.3825 GPRESSAVG: 141360 12.3154 -41.8145 -8.61266 -47.2081 12.7181 -7.32143 79.4252 24.3044 47.4882 TIMING: 141360 CPU: 427.849, 0.00295531/step Wall: 427.849, 0.00295531/step, 0.294415 hours remaining, 205.328125 MB of memory in use. ENERGY: 141360 703.9568 2089.9481 1977.5799 123.7753 -206409.2568 18014.1498 117.0266 0.0000 34314.8352 -149067.9851 299.6800 -183382.8203 -148971.7049 299.9475 100.0717 130.0403 555644.7401 23.4657 24.1739 PRESSURE: 141400 -168.946 -152.599 -117.961 -119.65 -36.3733 -147.737 -119.806 -202.318 -251.888 GPRESSURE: 141400 -133.565 -179.578 -157.971 -131.361 -41.836 -211.877 -133.864 -98.6653 -169.634 PRESSAVG: 141400 -9.38454 -135.933 -32.4447 -114.935 77.1865 -44.4301 9.13237 -70.5998 -18.6699 GPRESSAVG: 141400 -14.6609 -150.747 -28.7034 -105.93 76.9919 -56.1043 -2.94699 -53.3535 -12.8805 TIMING: 141400 CPU: 427.967, 0.00295026/step Wall: 427.967, 0.00295026/step, 0.293879 hours remaining, 205.328125 MB of memory in use. ENERGY: 141400 757.8849 2041.3612 1987.2706 117.3601 -206147.0973 17622.9375 109.5743 0.0000 34417.1982 -149093.5105 300.5740 -183510.7087 -148990.4043 300.2598 -152.4022 -115.0115 556009.6053 16.3773 16.4835 PRESSURE: 141440 -74.1443 36.7431 100.123 69.695 107.923 193.389 34.7432 94.3839 28.1179 GPRESSURE: 141440 -17.51 96.9417 172.523 57.097 136.397 191.867 32.3948 135.46 42.1998 PRESSAVG: 141440 -66.8622 -73.6349 -12.2404 -35.8792 91.4435 1.7355 -57.1893 -63.0692 -46.6888 GPRESSAVG: 141440 -62.7433 -62.3648 -23.5672 -59.3246 95.7358 8.53225 -42.8687 -74.5583 -54.848 TIMING: 141440 CPU: 428.085, 0.00294913/step Wall: 428.085, 0.00294913/step, 0.293733 hours remaining, 205.328125 MB of memory in use. ENERGY: 141440 717.9275 2070.4846 1985.8588 125.1418 -206344.4897 17869.7034 108.3648 0.0000 34424.9446 -149042.0641 300.6416 -183467.0087 -148944.5384 299.5283 20.6323 53.6955 555576.3712 -7.3692 -7.2851 PRESSURE: 141480 289.064 42.6371 149.512 9.40419 224.006 -21.2889 20.1965 -190.356 123.094 GPRESSURE: 141480 351.777 81.9421 109.218 -6.63149 271.768 -92.1139 32.6477 -94.2989 128.505 PRESSAVG: 141480 -14.649 -45.082 86.2409 -45.4048 -12.1994 86.0805 -2.79494 -49.1928 76.1564 GPRESSAVG: 141480 -21.8752 -48.4298 97.2587 -26.6055 -14.064 86.4036 -10.8149 -48.0658 84.9336 TIMING: 141480 CPU: 428.203, 0.00294699/step Wall: 428.203, 0.002947/step, 0.293488 hours remaining, 205.328125 MB of memory in use. ENERGY: 141480 712.9138 2076.0345 1989.5456 116.8053 -206206.2897 17901.2042 111.4097 0.0000 34263.9433 -149034.4333 299.2355 -183298.3767 -148935.2723 300.1504 212.0546 250.6835 555974.4335 16.4360 16.3315 PRESSURE: 141520 -73.4247 176.091 122.968 124.753 161.873 149.142 -31.0432 18.5864 69.7899 GPRESSURE: 141520 -77.7461 187.569 244.83 64.9988 215.105 168.101 -44.776 -42.4265 116.193 PRESSAVG: 141520 17.094 147.579 92.1753 104.047 85.0391 23.9464 -70.788 -126.995 90.6354 GPRESSAVG: 141520 20.3905 147.26 88.1681 90.8512 81.7756 20.2472 -67.9242 -127.679 88.8885 TIMING: 141520 CPU: 428.32, 0.0029308/step Wall: 428.32, 0.0029308/step, 0.291843 hours remaining, 205.328125 MB of memory in use. ENERGY: 141520 760.6785 2084.0388 1986.4831 120.5321 -206373.6974 17934.9554 113.3548 0.0000 34313.8863 -149059.7684 299.6717 -183373.6547 -148968.0197 299.4059 52.7460 84.5171 556234.6999 64.2562 63.6849 PRESSURE: 141560 -160.2 144.281 2.04132 129.493 350.584 -115.437 -40.7204 -233.166 134.23 GPRESSURE: 141560 -87.3953 90.552 -17.3869 109.532 390.513 -67.3031 -72.3974 -203.137 118.902 PRESSAVG: 141560 -163.596 -27.3336 76.4961 -59.932 138.308 26.0517 -27.8643 -102.841 -12.1435 GPRESSAVG: 141560 -163.567 -28.6972 84.0722 -52.837 142.503 34.7095 -39.76 -105.188 -15.93 TIMING: 141560 CPU: 428.436, 0.00290337/step Wall: 428.436, 0.00290337/step, 0.289078 hours remaining, 205.328125 MB of memory in use. ENERGY: 141560 733.6679 2072.7651 2020.3095 115.0408 -206495.8824 18039.0831 108.2987 0.0000 34306.0919 -149100.6253 299.6036 -183406.7173 -148996.9720 299.3674 108.2048 140.6731 556010.2186 -12.4772 -12.3316 PRESSURE: 141600 -99.2806 -80.7781 81.6208 -35.4333 -38.6727 94.0142 78.2176 19.2576 201.217 GPRESSURE: 141600 -104.323 -114.411 17.846 67.6897 83.6302 77.3055 65.518 41.4718 178.915 PRESSAVG: 141600 -19.5211 103.071 2.98299 115.894 156.081 15.3807 1.82212 -71.7319 -44.9067 GPRESSAVG: 141600 -17.6729 110.127 -8.73327 114.385 150.928 9.84042 8.13745 -79.8078 -43.6818 TIMING: 141600 CPU: 428.554, 0.00293468/step Wall: 428.554, 0.00293469/step, 0.292164 hours remaining, 205.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 141600 718.9709 2084.9575 2001.3525 119.1886 -206081.1551 17753.4162 118.7559 0.0000 34175.3176 -149109.1958 298.4615 -183284.5134 -149009.0061 299.2632 21.0880 52.7408 556530.1195 30.5512 29.8577 PRESSURE: 141640 -51.7925 -106.147 124.459 -79.9622 -6.93545 -41.5473 78.1477 -39.3984 51.4555 GPRESSURE: 141640 -26.0278 -98.0277 49.7131 -67.5833 -13.1136 -20.4428 35.3308 -58.323 134.933 PRESSAVG: 141640 -49.8037 -57.4184 68.9469 -12.7886 -45.1048 -22.5003 52.3391 -74.186 46.1178 GPRESSAVG: 141640 -50.497 -62.4882 76.0656 -7.77043 -42.7078 -20.6528 46.767 -68.5591 45.7337 TIMING: 141640 CPU: 428.67, 0.00290504/step Wall: 428.67, 0.00290504/step, 0.28918 hours remaining, 205.328125 MB of memory in use. ENERGY: 141640 751.8720 2143.9877 1980.9181 128.2995 -206099.1708 17690.1239 113.3114 0.0000 34231.4572 -149059.2010 298.9518 -183290.6582 -148961.5769 298.2732 -2.4241 31.9305 555809.3623 -16.2635 -15.8237 PRESSURE: 141680 -77.6424 -116.513 118.959 -131.047 -45.9031 229.847 51.4052 246.568 -181.519 GPRESSURE: 141680 -57.4049 -121.319 70.0256 -57.0548 16.4289 231.579 67.8967 192.228 -158.279 PRESSAVG: 141680 121.66 6.12234 116.194 5.70675 -56.2465 53.742 47.8047 78.876 -105.447 GPRESSAVG: 141680 119.928 11.5568 115.773 3.21113 -52.5715 57.2748 54.3347 76.7314 -108.349 TIMING: 141680 CPU: 428.785, 0.00288426/step Wall: 428.785, 0.00288426/step, 0.28708 hours remaining, 205.328125 MB of memory in use. ENERGY: 141680 722.2685 2107.5070 2018.3820 110.3785 -206023.0276 17656.9885 118.2852 0.0000 34225.9028 -149063.3151 298.9033 -183289.2178 -148970.6335 298.6862 -101.6880 -66.4183 556139.6258 -13.3446 -13.6641 PRESSURE: 141720 71.1275 35.611 135.737 0.473521 -43.238 100.2 39.9947 166.696 324.63 GPRESSURE: 141720 155.264 11.7935 175.412 61.4548 -37.2939 112.481 64.2724 202.32 334.323 PRESSAVG: 141720 42.4999 83.506 91.9559 62.2897 64.6764 149.1 5.50652 175.86 -11.3242 GPRESSAVG: 141720 43.645 69.5076 98.5745 67.3823 61.2907 155.869 8.48927 171.84 -8.71012 TIMING: 141720 CPU: 428.901, 0.00290757/step Wall: 428.901, 0.00290757/step, 0.289368 hours remaining, 205.328125 MB of memory in use. ENERGY: 141720 721.7536 2103.6598 1973.9430 121.9378 -206314.5077 17829.2906 118.1266 0.0000 34359.5459 -149086.2504 300.0705 -183445.7963 -148993.1634 299.2396 117.5066 150.7645 554948.6592 31.9507 32.0752 PRESSURE: 141760 198.108 31.0425 -117.26 -12.1138 -99.2042 -21.3308 -221.944 150.197 35.133 GPRESSURE: 141760 314.82 31.6371 -100.067 -53.4902 -67.5862 -54.3931 -155.797 102.436 -12.6598 PRESSAVG: 141760 117.527 26.1864 49.1684 -17.6444 -73.2536 -8.68077 -41.7591 119.313 123.693 GPRESSAVG: 141760 118.84 24.4438 45.2944 -22.048 -73.3378 -19.2955 -42.2182 121.571 121.989 TIMING: 141760 CPU: 429.018, 0.00290894/step Wall: 429.018, 0.00290894/step, 0.289472 hours remaining, 205.328125 MB of memory in use. ENERGY: 141760 721.4820 2069.4529 1999.4033 114.3662 -206103.6266 17782.9835 108.7402 0.0000 34156.7092 -149150.4894 298.2990 -183307.1986 -149063.9995 299.5365 44.6788 78.1914 555261.2514 55.9888 55.8306 PRESSURE: 141800 -87.5662 0.458894 10.2264 -46.1787 207.523 -209.206 46.5327 -23.9604 133.425 GPRESSURE: 141800 -12.3459 45.6991 68.4796 -83.1601 177.376 -152.699 23.5413 -43.3651 175.24 PRESSAVG: 141800 98.2077 22.2034 -74.3738 -22.8558 -43.6848 -139.693 -109.518 51.4175 -23.6109 GPRESSAVG: 141800 95.0793 26.1361 -82.9384 -20.929 -44.689 -135.343 -107.345 56.3686 -20.0751 TIMING: 141800 CPU: 429.136, 0.00294319/step Wall: 429.136, 0.00294319/step, 0.292848 hours remaining, 205.328125 MB of memory in use. ENERGY: 141800 728.4619 2044.8421 2003.0911 113.7573 -206296.0268 18006.2761 113.7561 0.0000 34131.9076 -149153.9346 298.0824 -183285.8421 -149050.1563 298.4444 84.4604 113.4234 555649.3701 10.3040 10.1051 PRESSURE: 141840 -90.2987 205.302 -100.231 182.617 -33.0265 96.8941 25.6626 161.645 221.422 GPRESSURE: 141840 -43.6152 215.992 -39.3717 189.123 42.5435 188.255 27.5216 95.0881 191.344 PRESSAVG: 141840 -47.5323 50.5546 -115.166 13.2084 54.16 -58.8718 -29.0293 65.6857 53.2682 GPRESSAVG: 141840 -45.4147 51.18 -99.0304 11.595 53.1943 -60.888 -41.5384 64.7475 51.2707 TIMING: 141840 CPU: 429.251, 0.00289055/step Wall: 429.251, 0.00289055/step, 0.287577 hours remaining, 205.328125 MB of memory in use. ENERGY: 141840 732.2990 2096.6331 1968.7554 129.0189 -206227.0705 17952.4718 114.6435 0.0000 34142.6445 -149090.6045 298.1762 -183233.2489 -148995.7927 298.0578 32.6988 63.4241 555704.0419 19.9653 19.6834 PRESSURE: 141880 6.07348 27.103 -200.947 51.3442 -32.5107 88.2498 -111.081 78.1754 -94.0343 GPRESSURE: 141880 40.5406 128.137 -162.547 -8.49905 10.6912 140.909 -132.159 30.1371 -84.2908 PRESSAVG: 141880 -49.9096 -10.8225 -149.853 1.14141 18.0068 -31.847 -29.6031 -6.16247 54.5889 GPRESSAVG: 141880 -54.6861 -9.41758 -157.213 3.55092 25.4428 -34.2644 -19.5129 -1.88099 51.7829 TIMING: 141880 CPU: 429.369, 0.00293882/step Wall: 429.369, 0.00293882/step, 0.292348 hours remaining, 205.328125 MB of memory in use. ENERGY: 141880 739.7260 2105.1632 1997.6370 117.4268 -206195.5994 17848.5765 104.0143 0.0000 34174.6606 -149108.3951 298.4558 -183283.0557 -149014.9388 298.4028 -40.1571 -11.0197 556898.0366 7.5620 7.5132 PRESSURE: 141920 21.9045 -31.9401 -256.993 -31.8494 -31.7567 34.8914 -196.528 -17.0639 -10.1122 GPRESSURE: 141920 59.1142 -8.75237 -143.476 -19.8631 15.287 42.9879 -280.058 -59.7811 15.9582 PRESSAVG: 141920 -1.48275 -29.3304 -118.547 -13.717 -44.5012 74.0701 -57.783 45.7284 -10.4479 GPRESSAVG: 141920 -4.96708 -28.5048 -114.652 -10.4236 -46.7571 73.1917 -69.2441 42.6757 -4.80417 TIMING: 141920 CPU: 429.486, 0.00293241/step Wall: 429.486, 0.00293241/step, 0.291677 hours remaining, 205.328125 MB of memory in use. ENERGY: 141920 717.6369 2114.3433 1968.4677 121.9423 -206229.9665 17807.5076 104.5019 0.0000 34191.8969 -149203.6699 298.6063 -183395.5668 -149116.2659 299.2379 -6.6548 30.1198 557157.0924 -18.8106 -18.8428 PRESSURE: 141960 88.2439 112.3 -69.7242 105.47 -181.275 -104.889 40.291 -105.484 -12.4024 GPRESSURE: 141960 127.343 103.885 -111.753 27.2831 -137.399 -107.077 117.891 -145.717 4.78371 PRESSAVG: 141960 31.3872 -25.5432 -175.365 -24.1474 -20.4547 37.1371 -94.6632 5.63679 110.751 GPRESSAVG: 141960 36.3165 -24.0499 -187.186 -34.783 -23.3184 43.2746 -81.9896 -0.126791 108.632 TIMING: 141960 CPU: 429.603, 0.0029317/step Wall: 429.603, 0.00293169/step, 0.291573 hours remaining, 205.328125 MB of memory in use. ENERGY: 141960 723.1252 2058.5604 1977.4960 118.3039 -206150.0540 17724.1562 114.1908 0.0000 34229.9589 -149204.2625 298.9387 -183434.2214 -149110.9389 298.3758 -35.1447 -1.7574 556718.7044 40.5613 40.5433 WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES PRESSURE: 142000 -239.854 9.07333 -66.4751 -68.3824 54.0854 117.909 0.130728 146.302 -56.5985 GPRESSURE: 142000 -177.451 -121.675 -24.6412 -72.6238 60.7226 134.218 -3.38782 61.7615 -23.4833 PRESSAVG: 142000 -29.0249 32.3579 -92.2276 -10.469 50.1002 -28.275 2.25406 -2.74947 31.645 GPRESSAVG: 142000 -25.2141 24.8173 -84.3287 0.502069 48.6519 -35.8824 7.1416 -0.670927 29.1881 TIMING: 142000 CPU: 429.878, 0.00687666/step Wall: 429.878, 0.00687666/step, 0.683846 hours remaining, 205.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 142000 760.7432 2013.5836 1990.7153 102.0485 -205965.5257 17779.1115 114.6948 0.0000 34035.5272 -149169.1017 297.2407 -183204.6289 -149068.4675 298.6325 -80.7889 -46.7372 557382.9391 17.5734 17.5420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 PRESSURE: 142040 -158.516 -48.8996 -59.9631 -116.212 -328.107 -33.225 -92.3488 58.3078 -48.5061 GPRESSURE: 142040 -148.021 3.02287 -8.44955 -96.2641 -262.856 -3.48526 -117.032 20.2388 -38.5754 PRESSAVG: 142040 -19.944 -47.9454 -63.1855 -127.53 5.93205 8.76572 -35.3491 54.2778 -3.83184 GPRESSAVG: 142040 -21.2456 -30.2455 -67.9095 -137.435 7.39522 11.0884 -45.5344 49.4828 -4.85398 TIMING: 142040 CPU: 430.07, 0.00479622/step Wall: 430.07, 0.00479622/step, 0.476904 hours remaining, 205.453125 MB of memory in use. ENERGY: 142040 757.3256 2071.8838 1983.8344 129.0741 -205620.6913 17392.8628 115.8035 0.0000 34048.8006 -149121.1065 297.3566 -183169.9071 -149033.6144 298.6629 -178.3765 -149.8175 557022.2260 -5.9479 -6.2348 PRESSURE: 142080 -243.387 -21.7081 21.3073 -74.5394 26.6274 9.26774 17.3622 152.297 -100.203 GPRESSURE: 142080 -165.715 -63.9774 76.0249 -141.673 53.6415 73.7435 34.1863 71.6728 -97.4468 PRESSAVG: 142080 -38.7639 -45.9603 57.5815 -104.975 -65.4433 -12.9959 23.862 110.039 -18.3254 GPRESSAVG: 142080 -42.2413 -48.5181 57.5065 -108.172 -67.8917 -15.1704 29.3804 113.879 -11.0253 TIMING: 142080 CPU: 430.188, 0.00294042/step Wall: 430.188, 0.00294042/step, 0.292343 hours remaining, 205.453125 MB of memory in use. ENERGY: 142080 710.7373 2056.6705 2020.5130 116.8486 -206044.3068 17689.1419 113.7115 0.0000 34248.0802 -149088.6039 299.0970 -183336.6840 -149000.0691 298.9358 -105.6542 -69.8401 556362.9480 -40.8442 -40.3861 PRESSURE: 142120 -149.889 3.63864 73.112 -28.2057 9.42893 61.8297 61.1413 73.2672 315.178 GPRESSURE: 142120 -130.845 -94.3869 89.8999 108.48 42.9171 87.8166 29.7073 151.183 357.691 PRESSAVG: 142120 -131.409 -82.4456 -30.6676 -130.775 -68.1765 23.2666 -34.7612 100.909 176.432 GPRESSAVG: 142120 -129.815 -100.883 -28.9806 -115.322 -62.1221 32.613 -34.5479 94.5794 169.296 TIMING: 142120 CPU: 430.305, 0.002928/step Wall: 430.305, 0.002928/step, 0.291076 hours remaining, 205.453125 MB of memory in use. ENERGY: 142120 725.4276 2039.4488 2000.0384 119.8547 -206203.6986 17826.4984 102.7804 0.0000 34276.4384 -149113.2119 299.3447 -183389.6503 -149007.9601 298.9998 58.2393 89.9210 556141.1593 -7.7177 -7.5471 PRESSURE: 142160 -41.3771 81.6031 -65.8868 92.4901 -69.5774 -24.9037 -124.985 -58.338 20.5772 GPRESSURE: 142160 2.81452 113.241 -153.236 -20.6445 -40.3481 -29.9734 -45.5704 -12.9277 35.7548 PRESSAVG: 142160 -87.1571 -85.1136 95.0772 -76.3046 -100.473 -65.3748 80.7447 -80.9484 136.664 GPRESSAVG: 142160 -88.1126 -72.2406 88.3748 -81.6766 -97.2236 -69.7383 84.4117 -72.5151 134.782 TIMING: 142160 CPU: 430.42, 0.00288552/step Wall: 430.42, 0.00288552/step, 0.28682 hours remaining, 205.453125 MB of memory in use. ENERGY: 142160 750.3655 2066.6848 1983.6787 115.3799 -205784.4305 17571.6809 105.3219 0.0000 34166.0028 -149025.3161 298.3802 -183191.3189 -148920.8784 299.1207 -30.1257 -0.5929 556279.8380 -16.9886 -16.8513 PRESSURE: 142200 45.7248 -62.9314 341.734 17.9729 85.6034 -8.58569 207.957 -9.30701 -233.949 GPRESSURE: 142200 74.7786 -21.0524 295.384 -42.2182 137.434 -24.1282 278.034 -17.139 -219.453 PRESSAVG: 142200 -68.2296 -45.398 95.2869 -4.71325 -42.182 6.48087 -24.6087 -16.5896 104.618 GPRESSAVG: 142200 -66.212 -41.7519 104.991 -8.38291 -49.0794 13.6889 -30.7926 -25.3569 109.007 TIMING: 142200 CPU: 430.539, 0.00295443/step Wall: 430.539, 0.00295443/step, 0.293638 hours remaining, 205.453125 MB of memory in use. ENERGY: 142200 752.0561 2091.3481 1980.5060 107.6491 -206129.4226 17780.6447 112.1606 0.0000 34136.4624 -149168.5956 298.1222 -183305.0580 -149083.6181 299.0594 -34.2070 -2.4136 556260.4010 -1.9312 -2.0948 PRESSURE: 142240 272.994 64.5476 -57.5869 188.434 -48.0534 70.9423 -124.868 59.0936 167.206 GPRESSURE: 142240 317.735 -59.4031 -32.5856 252.889 -30.0724 -61.3718 -57.2529 138.178 193.69 PRESSAVG: 142240 71.387 -63.1734 103.846 37.7388 17.3649 17.5779 12.5425 10.5967 -18.2523 GPRESSAVG: 142240 74.4763 -72.2551 101.509 47.5678 22.7586 5.72638 12.3864 26.0663 -27.3774 TIMING: 142240 CPU: 430.656, 0.00294132/step Wall: 430.656, 0.00294132/step, 0.292302 hours remaining, 205.453125 MB of memory in use. ENERGY: 142240 722.8966 2107.5494 1976.1122 116.2791 -206429.7352 18047.5732 120.2881 0.0000 34157.0841 -149181.9526 298.3023 -183339.0366 -149087.9912 298.6255 130.7154 160.4508 555432.3029 23.4999 23.2859 PRESSURE: 142280 24.5957 -146.763 29.9446 -52.8627 -19.092 -92.4202 46.4705 -174.306 -83.3379 GPRESSURE: 142280 41.284 -120.972 9.24893 -1.96894 6.49724 -66.0151 18.6119 -208.983 -26.7727 PRESSAVG: 142280 45.5286 -52.3497 4.22169 55.7521 -115.913 -29.4072 -30.6237 -89.0464 83.1097 GPRESSAVG: 142280 39.2002 -55.7301 13.0085 52.6542 -118.871 -26.7149 -38.4689 -85.3932 92.3201 TIMING: 142280 CPU: 430.773, 0.00292087/step Wall: 430.773, 0.00292087/step, 0.290237 hours remaining, 205.453125 MB of memory in use. ENERGY: 142280 730.2016 2111.0667 1972.9983 109.5777 -206232.9221 17740.7093 123.6682 0.0000 34213.6819 -149231.0185 298.7966 -183444.7004 -149136.1685 298.5421 -25.9447 7.0028 554642.7255 4.2418 4.2165 PRESSURE: 142320 240.547 20.9655 -231.173 66.9518 -55.9254 209.727 -84.4965 176.164 -5.45171 GPRESSURE: 142320 225.251 -49.8153 -224.503 108.873 -0.378095 213.294 -83.7556 143.985 42.5403 PRESSAVG: 142320 133.149 -75.441 -15.0918 -3.42371 -18.6382 34.6951 50.8489 -24.6452 -28.4132 GPRESSAVG: 142320 135.193 -60.8438 -25.868 -15.3466 -22.0845 39.3666 62.5556 -26.5059 -27.2516 TIMING: 142320 CPU: 430.889, 0.00289822/step Wall: 430.889, 0.00289822/step, 0.287955 hours remaining, 205.453125 MB of memory in use. ENERGY: 142320 719.2971 2076.0973 1969.0653 119.9614 -206560.2155 18009.7947 113.0899 0.0000 34248.5036 -149304.4062 299.1007 -183552.9098 -149205.1572 298.6762 59.7233 89.1378 554639.6129 28.6992 28.6188 PRESSURE: 142360 118.986 -155.452 -10.1646 -152.333 -68.9801 -47.4815 121.434 -25.7868 -47.4013 GPRESSURE: 142360 184.477 -137.156 36.0669 -104.686 -52.0338 -56.7279 134.003 -16.6165 -14.6245 PRESSAVG: 142360 31.6856 -79.4084 -130.141 -56.087 4.32681 -24.2341 25.1835 -24.9127 19.5844 GPRESSAVG: 142360 33.6212 -81.8191 -123.042 -44.8632 3.47585 -26.4769 15.4819 -25.679 19.5851 TIMING: 142360 CPU: 431.006, 0.00291508/step Wall: 431.006, 0.00291508/step, 0.289597 hours remaining, 205.453125 MB of memory in use. ENERGY: 142360 706.8429 2079.0516 1985.3358 112.6284 -206385.1002 17922.0245 115.5694 0.0000 34194.1547 -149269.4929 298.6261 -183463.6476 -149172.1778 299.1715 0.8681 39.2729 555456.6089 18.5323 18.8941 PRESSURE: 142400 -271.506 -212.983 38.1935 -239.858 -179.119 93.852 70.3504 121.949 -289.394 GPRESSURE: 142400 -261.106 -196.921 169.613 -232.046 -167.161 122.303 -40.8407 106.679 -224.023 PRESSAVG: 142400 11.8518 -155.052 -58.3442 -178.347 -141.495 82.3459 20.0706 113.588 -42.8598 GPRESSAVG: 142400 6.58252 -157.759 -61.8591 -188.052 -137.702 90.8378 25.6729 97.6545 -42.4577 TIMING: 142400 CPU: 431.122, 0.00290983/step Wall: 431.122, 0.00290983/step, 0.289043 hours remaining, 205.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 142400 746.9037 2071.8390 1993.2051 99.5424 -206055.1739 17425.0197 109.0404 0.0000 34312.6511 -149296.9724 299.6609 -183609.6235 -149199.8747 299.7673 -246.6728 -217.4300 556128.5378 -57.5011 -57.8590 PRESSURE: 142440 -182.7 -125.699 -80.4308 -121.982 16.0901 82.3144 -19.2736 91.6046 -140.07 GPRESSURE: 142440 -197.45 -124.613 23.2231 -77.2846 83.1465 236.214 -125.822 48.6169 -87.155 PRESSAVG: 142440 -95.5533 -74.0069 3.81669 -86.1038 84.0176 104.984 53.041 125.922 -23.7424 GPRESSAVG: 142440 -92.7912 -73.3122 12.102 -79.4219 82.3628 91.0282 53.0412 142.627 -24.4414 TIMING: 142440 CPU: 431.238, 0.00291026/step Wall: 431.238, 0.00291025/step, 0.289053 hours remaining, 205.453125 MB of memory in use. ENERGY: 142440 745.3928 2037.6370 1968.5624 108.5035 -206271.5392 17758.3833 116.3397 0.0000 34259.9734 -149276.7470 299.2009 -183536.7204 -149176.6130 299.2261 -102.2264 -67.1529 556072.9695 -11.7593 -11.6233 PRESSURE: 142480 -103.06 -128.584 -133.423 -146.064 -87.6183 104.257 -81.5256 64.9334 39.9793 GPRESSURE: 142480 -54.5161 -156.453 -114.098 -135.098 -80.1446 35.9154 -71.4695 85.8357 80.4351 PRESSAVG: 142480 -19.055 -106.704 -10.3218 -109.182 -0.308623 182.882 39.1072 155.047 79.1765 GPRESSAVG: 142480 -20.7888 -114.759 -20.2381 -109.611 0.932612 184.135 45.5026 149.496 78.9462 TIMING: 142480 CPU: 431.355, 0.00291133/step Wall: 431.355, 0.00291133/step, 0.289127 hours remaining, 205.453125 MB of memory in use. ENERGY: 142480 731.0606 2101.1236 1993.1463 115.2088 -206049.2674 17702.1186 114.0172 0.0000 34059.4487 -149233.1436 297.4496 -183292.5923 -149133.1021 297.9507 -50.2330 -18.0752 556338.5438 19.9376 19.6967 PRESSURE: 142520 -114.863 126.442 190.002 66.2734 -185.426 -27.9032 266.543 -37.901 -219.777 GPRESSURE: 142520 -74.6855 64.6747 147.82 153.745 -170.015 35.0721 209.16 -55.2262 -169.5 PRESSAVG: 142520 -13.3942 -47.7593 52.024 -90.0825 18.5331 70.9939 107.731 38.7382 17.8091 GPRESSAVG: 142520 -13.046 -44.9584 54.6867 -94.3338 19.274 82.4446 99.3693 38.369 17.4894 TIMING: 142520 CPU: 431.473, 0.0029566/step Wall: 431.473, 0.0029566/step, 0.293591 hours remaining, 205.453125 MB of memory in use. ENERGY: 142520 722.5838 2141.2759 1988.9311 113.9384 -205855.3304 17483.7340 121.8803 0.0000 34014.7743 -149268.2126 297.0595 -183282.9869 -149169.9901 298.6223 -173.3553 -138.0671 557296.4963 7.6493 7.9058 PRESSURE: 142560 -249.316 88.4008 219.247 77.9593 -99.6362 121.196 301.513 161.235 -66.1558 GPRESSURE: 142560 -246.914 126.471 243.291 56.1282 -81.4361 97.074 323.804 171.145 13.4629 PRESSAVG: 142560 -59.8176 132.237 83.3509 92.9195 87.4913 37.1151 164.106 56.8886 -44.7834 GPRESSAVG: 142560 -61.7657 127.071 82.6784 102.287 91.7448 27.6532 173.023 59.2965 -46.1506 TIMING: 142560 CPU: 431.591, 0.0029476/step Wall: 431.591, 0.0029476/step, 0.292664 hours remaining, 205.453125 MB of memory in use. ENERGY: 142560 738.2308 2061.5493 1974.3180 100.4820 -206056.7983 17597.4361 115.6166 0.0000 34163.5136 -149305.6519 298.3585 -183469.1656 -149212.2913 297.6613 -138.3694 -104.9626 556719.2937 -5.7032 -5.3905 PRESSURE: 142600 -117.226 -282.629 -9.73394 -254.057 -274.733 -153.864 32.7728 49.0591 -188.178 GPRESSURE: 142600 -53.4386 -209.798 -141.874 -236.895 -273.538 -132.344 94.2949 59.8551 -149.473 PRESSAVG: 142600 -21.7119 -39.9828 61.2906 -28.0427 -117.381 -38.1642 125.961 92.7074 -37.985 GPRESSAVG: 142600 -22.8304 -31.0909 71.2868 -32.9938 -121.269 -47.7773 110.042 86.747 -34.6004 TIMING: 142600 CPU: 431.709, 0.00296164/step Wall: 431.709, 0.00296164/step, 0.294025 hours remaining, 205.453125 MB of memory in use. ENERGY: 142600 762.7450 2086.3977 1976.4317 113.8615 -205912.8853 17540.7995 108.7626 0.0000 34038.4736 -149285.4138 297.2665 -183323.8874 -149191.0867 298.2420 -193.3792 -158.8165 556823.5123 -59.0259 -59.5665 PRESSURE: 142640 -110.47 -122.652 -148.038 -105.995 -213.503 -298.711 -225.141 -151.77 -132.11 GPRESSURE: 142640 -115.311 -152.787 -168.413 -100.667 -218.324 -353.616 -192.684 -31.9895 -19.9113 PRESSAVG: 142640 19.2324 -100.715 -12.3531 -69.2908 22.7505 -237.414 -52.0921 -47.6182 12.6478 GPRESSAVG: 142640 20.2838 -104.854 -23.88 -71.4673 23.673 -226.657 -43.6697 -40.4107 10.5685 TIMING: 142640 CPU: 431.827, 0.00294909/step Wall: 431.827, 0.00294909/step, 0.292746 hours remaining, 205.453125 MB of memory in use. ENERGY: 142640 725.2082 2109.0481 1983.4174 113.9893 -206280.2560 17672.7942 111.0346 0.0000 34189.2500 -149375.5142 298.5832 -183564.7642 -149279.0650 298.5081 -152.0275 -117.8488 556891.4417 18.2103 18.1751 PRESSURE: 142680 -24.5058 52.7875 -48.7942 40.9046 7.04201 27.132 -165.296 67.2454 248.191 GPRESSURE: 142680 46.0876 55.8431 -89.032 -19.8402 22.3912 9.90022 -152.478 56.9977 252.52 PRESSAVG: 142680 -39.4821 51.532 -28.0239 44.7327 -3.7151 -191.307 -118.588 -86.8801 -17.7182 GPRESSAVG: 142680 -37.8935 47.8689 -27.7522 47.1773 -6.94667 -188.052 -119.467 -97.9865 -15.977 TIMING: 142680 CPU: 431.944, 0.00291948/step Wall: 431.944, 0.00291948/step, 0.289774 hours remaining, 205.453125 MB of memory in use. ENERGY: 142680 729.7167 2073.3679 1993.3626 119.8128 -206756.2761 18191.5302 112.9038 0.0000 34144.0199 -149391.5623 298.1882 -183535.5822 -149290.4577 297.8237 76.9091 106.9997 556104.5856 -20.3051 -20.2724 PRESSURE: 142720 41.1918 19.7928 -45.832 -72.7599 -407.4 182.556 -112.872 96.0586 73.9674 GPRESSURE: 142720 27.3392 -45.8293 -134.514 -90.5226 -327.345 270.754 -4.67489 98.6008 120.677 PRESSAVG: 142720 119.741 -18.3333 -19.6796 -64.3851 -63.1839 -47.2938 -108.009 -79.9692 67.7437 GPRESSAVG: 142720 119.42 -24.2697 -28.4464 -58.0563 -65.0042 -53.0611 -101.574 -68.1487 69.6222 TIMING: 142720 CPU: 432.06, 0.00290317/step Wall: 432.06, 0.00290317/step, 0.288123 hours remaining, 205.453125 MB of memory in use. ENERGY: 142720 778.3449 1997.6564 2008.1756 118.1138 -206594.8591 18010.6835 119.4641 0.0000 34189.4197 -149373.0011 298.5847 -183562.4208 -149275.8462 299.5306 -97.4137 -59.7763 556172.5115 41.4335 41.3461 PRESSURE: 142760 37.1888 42.1986 56.78 -23.5453 -62.1199 62.6477 -72.6732 -51.5429 -41.6399 GPRESSURE: 142760 34.2993 0.776287 -70.9673 -61.8656 5.95193 -21.1431 -131.471 -52.3198 -3.50299 PRESSAVG: 142760 62.8768 109.151 68.9091 33.5778 -189.474 54.1992 -26.6424 -37.9726 179.907 GPRESSAVG: 142760 65.3522 117.988 71.8393 31.2999 -186.61 60.6318 -24.8491 -47.8825 173.963 TIMING: 142760 CPU: 432.178, 0.00293886/step Wall: 432.178, 0.00293886/step, 0.291632 hours remaining, 205.453125 MB of memory in use. ENERGY: 142760 734.5374 2078.0553 1991.6775 113.6634 -206558.6952 17836.0972 108.2897 0.0000 34372.0474 -149324.3273 300.1796 -183696.3746 -149225.2241 298.5868 -22.1903 12.2494 555569.2644 17.7697 17.5686 PRESSURE: 142800 201.125 -24.8495 -3.93348 -136.792 -90.8031 -128.33 -76.1327 -253.468 -79.9235 GPRESSURE: 142800 239.956 -144.998 90.8741 -81.3257 -70.8875 -172.371 -19.8327 -234.996 -30.6587 PRESSAVG: 142800 -53.5014 5.68989 -7.45894 -94.0428 -3.22022 -77.9423 -128.431 -197.507 -18.459 GPRESSAVG: 142800 -52.4981 1.16678 5.4103 -94.8214 0.740947 -86.9425 -138.537 -189.817 -23.7459 TIMING: 142800 CPU: 432.295, 0.00291829/step Wall: 432.295, 0.00291829/step, 0.289559 hours remaining, 205.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 142800 722.2570 2124.1066 2027.7858 119.5542 -206642.9995 18037.6295 120.1979 0.0000 34127.2617 -149364.2070 298.0419 -183491.4686 -149266.2122 298.1998 10.1327 46.1367 556284.9323 -25.0602 -25.1677 PRESSURE: 142840 -190.102 52.5882 -23.6526 -30.7262 -18.7677 231.478 8.27286 174.302 -136.562 GPRESSURE: 142840 -147.189 122.494 -21.1997 -65.7821 -3.9933 165.153 4.627 227.723 -102.474 PRESSAVG: 142840 134.306 50.0545 2.709 -35.8899 -68.4684 32.0164 -6.1532 -67.1333 -77.6104 GPRESSAVG: 142840 131.689 63.941 -5.03228 -42.2349 -70.0238 28.0644 1.22481 -64.7304 -74.8081 TIMING: 142840 CPU: 432.412, 0.0029249/step Wall: 432.412, 0.0029249/step, 0.290183 hours remaining, 205.453125 MB of memory in use. ENERGY: 142840 749.2024 2100.8108 2003.3035 110.8589 -206470.9458 17788.6618 116.8512 0.0000 34133.2076 -149468.0497 298.0938 -183601.2572 -149376.6257 298.4897 -115.1438 -84.5518 556603.2375 -3.9241 -4.3810 PRESSURE: 142880 202.345 189.891 59.6589 110.437 -71.8566 -49.6235 131.279 -85.8401 -209.731 GPRESSURE: 142880 267.34 246.739 97.9762 55.1028 -43.0799 -20.5981 133.818 -116.217 -201.648 PRESSAVG: 142880 145.494 34.2655 78.3399 -47.5415 -21.019 52.8419 143.223 9.38285 38.9901 GPRESSAVG: 142880 150.569 29.1004 77.7948 -48.817 -27.669 65.1198 138.883 7.54918 41.5675 TIMING: 142880 CPU: 432.529, 0.00292322/step Wall: 432.529, 0.00292322/step, 0.289983 hours remaining, 205.453125 MB of memory in use. ENERGY: 142880 734.5439 2138.5434 1963.0335 118.1799 -206476.9903 17801.7127 101.1656 0.0000 34162.9048 -149456.9064 298.3531 -183619.8112 -149359.6150 298.3104 -26.4143 7.5373 556814.1854 54.4883 54.8226 PRESSURE: 142920 -369.66 16.7928 16.3167 -25.4665 -150.551 131.014 14.5893 164.906 -107.677 GPRESSURE: 142920 -280.084 -50.6859 -19.2765 53.8264 -165.117 92.5548 53.966 119.782 -74.0926 PRESSAVG: 142920 49.4015 37.112 101.082 -26.5836 -2.08022 26.3266 139.992 29.0831 -61.6621 GPRESSAVG: 142920 49.2573 45.0782 98.1664 -26.2886 4.2872 25.8201 145.855 31.5413 -68.7475 TIMING: 142920 CPU: 432.646, 0.00293924/step Wall: 432.646, 0.00293924/step, 0.29154 hours remaining, 205.453125 MB of memory in use. ENERGY: 142920 723.9786 2119.1866 1981.0456 107.5721 -205892.9284 17440.2978 114.6295 0.0000 33973.5259 -149432.6923 296.6993 -183406.2182 -149324.4133 298.7121 -209.2960 -173.0981 557390.6383 -4.7803 -5.0677 PRESSURE: 142960 -18.8294 -79.2682 169.306 -82.7335 -220.32 173.485 202.609 110.467 11.2058 GPRESSURE: 142960 8.22239 -115.646 207.12 -23.9944 -189.533 126.441 162.226 109.982 50.9204 PRESSAVG: 142960 -55.2375 24.1765 128.287 0.354213 -111.013 -31.2821 135.115 -51.5048 126.464 GPRESSAVG: 142960 -55.3677 17.5308 132.463 7.88682 -118.546 -33.9314 133.391 -59.6317 133.362 TIMING: 142960 CPU: 432.763, 0.00291538/step Wall: 432.763, 0.00291538/step, 0.289141 hours remaining, 205.453125 MB of memory in use. ENERGY: 142960 728.2700 2079.9644 1977.1433 124.5063 -206685.1663 17913.2117 115.0011 0.0000 34281.7243 -149465.3453 299.3908 -183747.0696 -149371.3062 298.1978 -75.9811 -43.4634 556958.1623 -13.2619 -13.5175 PRESSURE: 143000 -279.932 -77.1866 237.559 16.1814 -116.185 33.819 261.946 8.00957 -96.2001 GPRESSURE: 143000 -219.869 -75.3697 222.98 -40.4548 -52.0131 44.9553 279.716 14.2272 -104.241 PRESSAVG: 143000 -36.3319 -105.895 161.4 -56.5713 -117.429 40.7834 200.231 -3.21356 125.384 GPRESSAVG: 143000 -42.8053 -106.96 163.567 -55.8217 -111.116 48.7168 200.028 -6.47271 125.746 TIMING: 143000 CPU: 432.882, 0.00297837/step Wall: 432.882, 0.00297837/step, 0.295355 hours remaining, 205.453125 MB of memory in use. ENERGY: 143000 721.0955 2107.1742 1993.7081 105.5805 -206302.3713 17642.8265 113.7227 0.0000 34172.1648 -149446.0990 298.4340 -183618.2638 -149347.6305 298.2783 -164.1057 -125.3744 557230.0812 -9.4590 -9.3919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE Equilibration.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 -182.656 -88.8707 12.3403 26.5981 -113.933 -125.687 28.6763 -168.629 -137.317 GPRESSURE: 143040 -130.526 -78.8344 -20.5461 -11.7739 -84.6656 -39.3539 66.9518 -177.366 -111.952 PRESSAVG: 143040 16.1103 -162.078 95.567 -46.6687 -12.6788 -40.5452 131.684 -71.1395 71.1083 GPRESSAVG: 143040 21.4169 -160.462 89.9592 -57.6288 -19.7165 -42.0312 131.649 -66.0674 73.5139 TIMING: 143040 CPU: 433.097, 0.00538227/step Wall: 433.097, 0.00538227/step, 0.533682 hours remaining, 205.578125 MB of memory in use. ENERGY: 143040 705.9697 2114.7101 1997.0870 128.1090 -206288.9218 17778.2781 122.4082 0.0000 34045.1621 -149397.1976 297.3249 -183442.3597 -149297.6116 298.6013 -144.6353 -109.0477 557151.9838 24.8466 25.0714 PRESSURE: 143080 -89.0439 -200.115 -103.181 -95.5127 -364.302 57.0767 -218.842 67.259 -190.908 GPRESSURE: 143080 -12.9288 -239.83 -130.523 -170.806 -342.841 145.34 -229.004 -6.50026 -191.123 PRESSAVG: 143080 52.4536 -123.167 -21.971 -20.6052 -88.6444 -4.97075 -89.8886 -28.8338 0.130233 GPRESSAVG: 143080 48.4599 -129.302 -20.8692 -13.1458 -86.5383 1.44819 -96.2886 -29.5953 2.37712 TIMING: 143080 CPU: 433.216, 0.00296281/step Wall: 433.216, 0.00296281/step, 0.293746 hours remaining, 205.578125 MB of memory in use. ENERGY: 143080 744.2802 2088.1009 1982.7024 114.7131 -206698.9864 17769.7520 123.3208 0.0000 34487.5421 -149388.5748 301.1883 -183876.1169 -149291.1297 298.9864 -214.7512 -182.2976 557247.5217 -12.0202 -11.9004 PRESSURE: 143120 13.2769 -91.8352 239.879 -30.0673 47.3155 -350.309 53.4108 -363.11 -39.1273 GPRESSURE: 143120 1.62516 -70.367 280.246 -75.4462 122.407 -296.317 82.5678 -346.232 0.520479 PRESSAVG: 143120 -2.77197 -128.961 216.021 -48.7334 12.1004 -107.362 62.9205 -94.2964 -114.413 GPRESSAVG: 143120 -2.91123 -126.708 211.323 -56.4731 14.8364 -122.598 71.8489 -88.9017 -117.915 TIMING: 143120 CPU: 433.334, 0.00294709/step Wall: 433.334, 0.00294709/step, 0.292155 hours remaining, 205.578125 MB of memory in use. ENERGY: 143120 754.0770 2086.9760 1993.1612 112.1369 -206813.7514 18106.9489 118.9369 0.0000 34250.9272 -149390.5873 299.1219 -183641.5146 -149296.7594 299.8071 7.1550 41.5175 556857.6770 -35.0283 -35.3298 PRESSURE: 143160 177.503 -188.88 213.822 -168.429 217.931 -166.333 87.8135 -144.848 733.074 GPRESSURE: 143160 242.553 -132.386 118.86 -173.506 246.436 -246.98 204.57 -66.9608 741.456 PRESSAVG: 143160 19.0226 -79.6236 266.04 -31.8652 -42.6281 -224.583 98.2223 -226.839 87.9693 GPRESSAVG: 143160 22.4324 -76.5759 269.923 -17.3401 -46.9041 -231.061 91.0741 -232.121 88.5539 TIMING: 143160 CPU: 433.451, 0.0029383/step Wall: 433.451, 0.0029383/step, 0.291251 hours remaining, 205.578125 MB of memory in use. ENERGY: 143160 742.1408 2079.6691 1970.7184 118.6004 -207329.2829 18522.1276 116.3945 0.0000 34312.1642 -149467.4680 299.6567 -183779.6322 -149375.1933 298.8681 376.1695 410.1485 555116.3388 21.4546 21.3607 PRESSURE: 143200 78.5259 -95.7604 300.109 -110.221 -190.044 -180.942 223.548 -95.0244 -68.0109 GPRESSURE: 143200 88.0041 -87.87 301.892 -134.86 -172.895 -199.068 252.66 -62.5606 4.98709 PRESSAVG: 143200 22.6349 -27.5788 127.326 -37.3057 -13.6655 -165.917 37.6083 -116.783 79.6394 GPRESSAVG: 143200 18.8735 -23.4633 129.784 -53.7451 -15.1813 -161.866 36.1362 -105.572 83.0038 TIMING: 143200 CPU: 433.567, 0.0029006/step Wall: 433.567, 0.0029006/step, 0.287481 hours remaining, 205.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 143200 737.0407 2084.6050 1993.9324 122.1450 -206617.8831 17889.5280 122.5094 0.0000 34152.5926 -149515.5301 298.2631 -183668.1226 -149423.0208 298.7319 -59.8430 -26.6346 556932.9338 29.5363 28.8987 PRESSURE: 143240 -63.3851 -95.179 -57.6 -51.5317 138.363 -92.5253 -65.6016 56.4394 263.399 GPRESSURE: 143240 22.8074 -23.0592 -50.1468 -53.5042 129.064 -57.8563 -70.7299 77.391 267.277 PRESSAVG: 143240 2.47241 -57.6362 92.8064 -56.0986 -53.2366 -201.024 49.3126 -65.8033 61.9092 GPRESSAVG: 143240 6.08299 -60.7338 98.5398 -51.2016 -52.9504 -189.926 51.0897 -88.3848 56.676 TIMING: 143240 CPU: 433.683, 0.00289615/step Wall: 433.683, 0.00289615/step, 0.287008 hours remaining, 205.578125 MB of memory in use. ENERGY: 143240 734.3036 2114.3134 1960.1861 109.3014 -206664.8758 17976.8139 121.5272 0.0000 34166.0672 -149482.3630 298.3808 -183648.4302 -149392.9771 298.3364 112.7922 139.7159 556991.7025 3.7150 3.2695 PRESSURE: 143280 -94.9854 -45.8023 -30.243 2.84519 -90.9459 -154.387 27.9542 -11.2782 113.491 GPRESSURE: 143280 -8.50781 -11.1131 -25.3656 -61.667 -89.711 -252.531 -39.8808 56.9248 122.941 PRESSAVG: 143280 65.9549 -90.6307 -36.2346 -34.9778 -72.9816 -189.391 -8.86175 -38.9789 165.288 GPRESSAVG: 143280 64.3637 -90.5997 -35.0602 -30.7782 -72.7339 -198.717 -13.0841 -22.5346 165.668 TIMING: 143280 CPU: 433.799, 0.00290741/step Wall: 433.799, 0.00290741/step, 0.288092 hours remaining, 205.578125 MB of memory in use. ENERGY: 143280 787.3421 2051.3627 1996.8427 112.8523 -206646.5150 17960.7828 118.7295 0.0000 34227.1873 -149391.4156 298.9145 -183618.6029 -149291.7682 298.1535 -24.1467 8.2408 556719.3798 52.7537 52.4325 PRESSURE: 143320 35.7663 82.5183 -229.076 148.603 131.177 -116.316 -171.436 -38.5975 -66.9483 GPRESSURE: 143320 59.4753 65.0762 -345.471 171.635 137.217 -106.119 -116.086 29.4728 4.58101 PRESSAVG: 143320 30.8265 3.80682 23.2367 49.1807 -84.1621 -133.67 98.4665 -25.8844 -35.3529 GPRESSAVG: 143320 28.4596 4.79094 19.9861 53.2721 -80.3165 -128.321 96.6528 -31.9711 -37.3978 TIMING: 143320 CPU: 433.915, 0.00289855/step Wall: 433.915, 0.00289854/step, 0.287181 hours remaining, 205.578125 MB of memory in use. ENERGY: 143320 742.5341 2031.7009 2003.3740 115.2080 -206465.4696 17730.8820 120.9228 0.0000 34324.9266 -149395.9212 299.7681 -183720.8478 -149298.0028 298.5936 33.3316 67.0911 557263.1524 -29.5628 -29.7516 PRESSURE: 143360 142.144 -103.592 0.0963185 2.03262 -201.879 98.1229 83.5039 78.2964 -91.7234 GPRESSURE: 143360 144.404 -69.9762 -6.46189 -33.841 -170.766 160.685 145.506 27.3177 -32.0947 PRESSAVG: 143360 138.582 -78.2651 -116.245 13.7898 -110.783 46.5525 -43.7142 78.6198 50.3728 GPRESSAVG: 143360 138.598 -85.0479 -127.893 24.8484 -111.156 43.8517 -31.3484 77.6103 51.9546 TIMING: 143360 CPU: 434.033, 0.00294287/step Wall: 434.033, 0.00294287/step, 0.29154 hours remaining, 205.578125 MB of memory in use. ENERGY: 143360 768.1731 2104.1969 1984.0018 127.9765 -206336.7127 17867.8773 111.4081 0.0000 33956.5805 -149416.4986 296.5513 -183373.0790 -149321.5795 297.4172 -50.4861 -19.4856 556684.8616 26.0574 26.4658 PRESSURE: 143400 -49.2382 -111.487 -108.248 -83.4995 -212.086 213.317 60.1256 54.4604 45.744 GPRESSURE: 143400 -25.1571 -115.488 -153.373 -180.136 -163.629 131.752 43.2757 95.5707 76.9569 PRESSAVG: 143400 -4.29345 -10.7412 -95.4625 58.0464 -83.413 179.334 31.7819 85.0254 -1.60228 GPRESSAVG: 143400 -6.79662 -7.84948 -90.9827 48.828 -78.5246 184.032 31.7379 75.4992 -3.23492 TIMING: 143400 CPU: 434.15, 0.00293192/step Wall: 434.15, 0.00293191/step, 0.290422 hours remaining, 205.578125 MB of memory in use. ENERGY: 143400 769.8844 2069.0415 1996.3046 121.5504 -206474.7914 17822.8035 118.4073 0.0000 34239.0099 -149337.7898 299.0178 -183576.7997 -149239.8004 298.3202 -71.8600 -37.2765 555785.7657 -29.7696 -29.5187 PRESSURE: 143440 33.9928 -69.7449 -234.18 -109.525 40.6514 242.693 -63.1103 21.1596 7.37497 GPRESSURE: 143440 84.3102 25.7544 -279.705 -181.919 41.1588 281.575 -63.5921 29.8473 56.2805 PRESSAVG: 143440 -80.9116 -3.79335 -192.383 -10.2914 -68.1761 279.67 -9.48307 82.8816 77.322 GPRESSAVG: 143440 -70.0778 -0.488166 -191.262 -28.5341 -76.1654 281.121 -27.1591 88.6953 74.9425 TIMING: 143440 CPU: 434.267, 0.0029148/step Wall: 434.267, 0.00291481/step, 0.288695 hours remaining, 205.578125 MB of memory in use. ENERGY: 143440 709.1501 2060.7581 2009.9806 134.5486 -206345.8938 17839.6068 130.9962 0.0000 34066.0025 -149394.8509 297.5069 -183460.8535 -149301.5848 298.9335 27.3397 60.5831 555720.2640 -23.9219 -23.7669 PRESSURE: 143480 -172.124 50.9218 -121.964 38.7887 -223.064 -8.73615 47.4854 -182.137 -68.4695 GPRESSURE: 143480 -87.0121 -4.48451 -86.9127 53.833 -260.449 -22.827 10.8208 -168.577 -21.5602 PRESSAVG: 143480 171.027 38.3558 -112.297 -0.79247 -111.271 164.555 50.669 -20.862 -69.4802 GPRESSAVG: 143480 162.081 34.7673 -116.262 7.75127 -104.247 153.952 67.0907 -16.7637 -66.3546 TIMING: 143480 CPU: 434.384, 0.00293232/step Wall: 434.384, 0.00293232/step, 0.290398 hours remaining, 205.578125 MB of memory in use. ENERGY: 143480 733.6533 2115.5047 2023.7974 106.3218 -206300.8450 17736.3823 127.7793 0.0000 34081.2042 -149376.2020 297.6396 -183457.4062 -149282.2305 298.0568 -154.5528 -123.0070 556213.4320 -3.2413 -2.8400 PRESSURE: 143520 157.866 -115.551 -230.455 -45.3959 -82.4315 -28.3828 -125.013 -170.832 27.1768 GPRESSURE: 143520 242.381 -33.6265 -209.251 -74.5672 -110.363 -47.0111 -134.302 -113.749 74.6719 PRESSAVG: 143520 -13.1105 7.08461 -157.332 37.7139 -11.8024 47.1429 -4.13108 -112.296 31.9867 GPRESSAVG: 143520 -3.50968 4.88637 -145.387 39.9657 -22.3113 50.7328 -14.6842 -113.381 34.5792 TIMING: 143520 CPU: 434.498, 0.00285907/step Wall: 434.498, 0.00285907/step, 0.283111 hours remaining, 205.578125 MB of memory in use. ENERGY: 143520 704.5116 2081.2098 2017.9599 125.9757 -206376.9453 17973.0190 116.2313 0.0000 33987.4380 -149370.6001 296.8207 -183358.0380 -149274.9452 298.2495 34.2036 68.8966 556158.0879 2.3579 2.9194 PRESSURE: 143560 60.8523 -58.015 -24.8562 71.4531 -303.459 123.449 32.9143 -73.4807 5.98654 GPRESSURE: 143560 94.8303 6.40594 4.93967 130.067 -282.194 104.894 15.5484 -66.7438 55.1575 PRESSAVG: 143560 166.529 -75.4786 -59.1186 28.7869 -114.015 9.64204 7.63189 -161.458 141.299 GPRESSAVG: 143560 168.239 -72.8759 -64.1678 36.7605 -107.472 7.37272 9.64319 -157.408 132.706 TIMING: 143560 CPU: 434.615, 0.00290905/step Wall: 434.615, 0.00290905/step, 0.288029 hours remaining, 205.578125 MB of memory in use. ENERGY: 143560 727.2582 2065.7523 2011.0040 130.9971 -206424.5742 17912.6533 119.7886 0.0000 34094.4363 -149362.6845 297.7552 -183457.1208 -149262.4608 298.0512 -78.8733 -44.0689 555975.4398 64.6042 64.4911 PRESSURE: 143600 -27.8667 -151.288 -43.5185 -35.6778 -240.961 114.173 24.8013 -38.4902 -1.09883 GPRESSURE: 143600 14.7559 -120.024 -56.056 -16.0325 -225.648 119.74 52.9727 -16.902 39.1044 PRESSAVG: 143600 -3.38151 -77.1714 -23.3027 39.992 -110.922 172.526 37.9186 -11.9837 -30.181 GPRESSAVG: 143600 -12.6058 -72.4603 -25.2326 20.2943 -110.274 164.849 44.1219 -11.5749 -21.7916 TIMING: 143600 CPU: 434.731, 0.00290335/step Wall: 434.731, 0.00290335/step, 0.287432 hours remaining, 205.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 143600 733.6925 2028.6663 1995.0553 116.8345 -206229.6525 17629.9447 122.1477 0.0000 34232.2155 -149371.0960 298.9585 -183603.3115 -149281.3698 297.9384 -89.9755 -57.2627 555953.8536 -48.1614 -48.2237 PRESSURE: 143640 259.73 -105.247 -56.3107 -23.5047 -15.2769 -124.581 40.4322 -60.5715 -54.3831 GPRESSURE: 143640 285.002 -77.4524 -37.1567 -46.9364 71.734 -116.923 107.88 -84.5391 -67.8731 PRESSAVG: 143640 91.1155 -144.49 -50.0204 -39.0067 -186.652 -75.053 30.6104 -134.14 96.2627 GPRESSAVG: 143640 89.788 -163.227 -52.6766 -20.766 -187.655 -61.6278 30.536 -138.154 98.9934 TIMING: 143640 CPU: 434.849, 0.0029423/step Wall: 434.849, 0.0029423/step, 0.291255 hours remaining, 205.578125 MB of memory in use. ENERGY: 143640 757.3134 2054.3243 1989.6138 122.9718 -206198.9525 17906.6760 115.4617 0.0000 33956.9576 -149295.6339 296.5546 -183252.5915 -149200.5764 297.6047 63.3566 96.2876 555607.1347 0.2419 0.3755 PRESSURE: 143680 1.55955 -89.5044 -239.597 -62.1747 33.0389 -262.085 -106.351 -61.6256 62.071 GPRESSURE: 143680 -2.10481 40.8282 -120.39 -143.999 64.0604 -203.405 -107.281 -80.3326 130.017 PRESSAVG: 143680 74.5737 -110.494 -70.4411 -50.9108 -33.6217 -31.9532 48.1998 107.124 52.6394 GPRESSAVG: 143680 73.7028 -93.0985 -70.8271 -59.5419 -28.5954 -29.9395 48.2781 112.305 47.7695 TIMING: 143680 CPU: 434.965, 0.00290343/step Wall: 434.965, 0.00290343/step, 0.287375 hours remaining, 205.578125 MB of memory in use. ENERGY: 143680 732.6448 2040.7152 1973.8813 113.9162 -205985.5487 17614.4145 108.4254 0.0000 34083.1312 -149318.4202 297.6565 -183401.5514 -149224.3591 298.4764 32.2232 63.9909 555522.7982 31.1972 30.9590 PRESSURE: 143720 170.338 -42.2686 185.571 -30.2908 -51.0436 -106.028 202.898 198.245 133.179 GPRESSURE: 143720 146.193 -38.0863 259.234 -76.7172 26.2952 -57.1961 144.699 161.13 172.005 PRESSAVG: 143720 -53.6716 -21.5407 -73.2983 -11.8536 5.00322 -189.636 -3.63249 62.9281 -3.62837 GPRESSAVG: 143720 -58.9355 -19.3403 -58.6165 -15.8917 8.10344 -190.39 -13.0621 61.7842 -1.49424 TIMING: 143720 CPU: 435.082, 0.00293483/step Wall: 435.082, 0.00293484/step, 0.290451 hours remaining, 205.578125 MB of memory in use. ENERGY: 143720 736.0334 2058.3878 1990.0157 122.9880 -206261.2746 17741.5928 110.7341 0.0000 34213.1823 -149288.3406 298.7922 -183501.5229 -149186.5860 298.0729 84.1578 114.8311 555452.2502 -17.4322 -17.4421 PRESSURE: 143760 38.881 0.0964991 36.9618 -0.168451 35.8098 -171.362 -91.1609 1.05248 -85.7669 GPRESSURE: 143760 50.6087 38.4832 175.982 -3.65703 108.784 -99.7118 -135.27 -52.2918 -81.9339 PRESSAVG: 143760 -89.4108 -51.5313 -12.5678 -38.3913 144.789 -221.546 -64.8533 35.9841 -48.98 GPRESSAVG: 143760 -84.6493 -60.7885 -15.4381 -32.0882 139.604 -219.891 -65.8252 34.6908 -48.7285 TIMING: 143760 CPU: 435.199, 0.00291589/step Wall: 435.199, 0.00291589/step, 0.288543 hours remaining, 205.578125 MB of memory in use. ENERGY: 143760 715.0101 2055.1772 2015.7767 131.7232 -206300.2975 17907.9705 115.1373 0.0000 34186.2674 -149173.2350 298.5572 -183359.5024 -149077.5425 299.5967 -3.6920 25.8196 556801.9050 2.1327 2.0755 PRESSURE: 143800 201.862 -68.3779 88.2329 -60.1404 -319.422 -131.121 -109.088 -69.4705 -205.945 GPRESSURE: 143800 200.044 -89.4173 85.9451 -49.0033 -229.94 -107.211 -82.1147 -84.0468 -207.975 PRESSAVG: 143800 73.7472 27.1533 232.872 33.007 75.0567 -221.612 62.9501 -115.586 -209.302 GPRESSAVG: 143800 75.449 35.0339 225.862 33.3055 73.0513 -220.726 81.517 -113.803 -210.423 TIMING: 143800 CPU: 435.315, 0.00291344/step Wall: 435.315, 0.00291344/step, 0.288269 hours remaining, 205.578125 MB of memory in use. ENERGY: 143800 729.0019 2060.8405 2006.0719 116.0365 -206111.4129 17709.7483 117.6142 0.0000 34193.6367 -149178.4628 298.6215 -183372.0995 -149081.4919 298.4583 -107.8352 -79.2903 557795.7025 -20.1659 -20.6410 PRESSURE: 143840 -374.164 -81.116 46.3758 -64.3314 -131.226 -204.881 -165.395 -210.451 -184.772 GPRESSURE: 143840 -319.767 -136.032 22.8302 -139.591 -102.607 -159.621 -112.327 -238.302 -181.652 PRESSAVG: 143840 17.2137 -30.7772 152.37 -14.0769 47.359 -56.8936 -64.1931 -35.0934 -115.696 GPRESSAVG: 143840 20.7131 -40.051 154.013 -13.0141 46.6694 -59.8281 -84.0511 -45.2123 -117.641 TIMING: 143840 CPU: 435.432, 0.00291413/step Wall: 435.432, 0.00291413/step, 0.288304 hours remaining, 205.578125 MB of memory in use. ENERGY: 143840 705.9544 2115.0755 1979.6682 113.3085 -205978.6915 17544.3830 114.8335 0.0000 34277.1121 -149128.3562 299.3505 -183405.4684 -149024.2012 299.3635 -230.0539 -201.3418 558302.3384 -17.0410 -16.7527 PRESSURE: 143880 279.201 24.3122 98.5938 60.9948 27.1173 26.0045 -36.6214 24.8817 95.9541 GPRESSURE: 143880 332.507 81.4458 151.735 -27.6797 82.451 11.6002 -41.5309 46.8997 101.473 PRESSAVG: 143880 124.192 -53.4183 191.126 -23.9501 -102.462 17.9838 5.5184 -11.1059 -20.5074 GPRESSAVG: 143880 123.364 -45.0329 186.303 -24.4787 -101.118 13.1684 11.8651 5.3861 -19.9783 TIMING: 143880 CPU: 435.55, 0.00294353/step Wall: 435.55, 0.00294353/step, 0.29118 hours remaining, 205.578125 MB of memory in use. ENERGY: 143880 717.9748 2051.6237 1983.6595 102.5279 -206463.4325 18133.5287 120.9842 0.0000 34171.1662 -149181.9675 298.4253 -183353.1337 -149087.6063 299.2787 134.0908 172.1436 557256.0128 0.4076 0.7558 PRESSURE: 143920 396.4 118.567 -41.317 96.3134 264.036 39.1466 -87.6666 91.6871 -278.906 GPRESSURE: 143920 430.934 61.9278 -20.9933 90.2173 288.224 194.657 -112.783 48.6561 -239.263 PRESSAVG: 143920 119.485 17.875 59.0107 28.4351 39.2287 10.3512 -22.9323 53.0437 -113.123 GPRESSAVG: 143920 120.424 27.0272 71.6284 25.6934 34.5639 13.1888 -23.5386 48.8798 -109.745 TIMING: 143920 CPU: 435.667, 0.00293129/step Wall: 435.667, 0.00293129/step, 0.289937 hours remaining, 205.578125 MB of memory in use. ENERGY: 143920 689.2812 2089.4122 1982.6015 117.6991 -206659.6685 18130.9441 105.7623 0.0000 34311.4847 -149232.4834 299.6507 -183543.9681 -149145.7059 299.2877 127.1764 159.9650 556598.8757 15.1968 15.0811 PRESSURE: 143960 -207.193 207.497 -45.9579 53.9452 -247.932 114.207 4.28222 147.002 -293.932 GPRESSURE: 143960 -196.415 177.873 -78.0125 99.2365 -201.577 80.3536 2.36725 226.349 -233.959 PRESSAVG: 143960 190.301 69.883 -102.302 -14.7331 15.7182 44.0202 -95.5718 92.3081 -179.77 GPRESSAVG: 143960 190.607 64.5071 -112.392 -18.6698 17.8918 53.9923 -91.936 83.3187 -181.52 TIMING: 143960 CPU: 435.783, 0.00291199/step Wall: 435.783, 0.00291199/step, 0.287996 hours remaining, 205.578125 MB of memory in use. ENERGY: 143960 731.3096 2087.4072 1965.1704 122.0280 -206108.2175 17521.8255 109.0571 0.0000 34224.7305 -149346.6891 298.8931 -183571.4196 -149250.6029 298.4203 -249.6856 -210.6504 558024.3388 8.7500 8.9930 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES PRESSURE: 144000 33.6863 115.167 5.77517 -38.7801 34.9207 -39.771 45.0766 -50.3542 -130.355 GPRESSURE: 144000 55.3846 135.95 -17.5085 -15.7133 76.5221 -45.3353 14.4704 -46.8492 -88.1508 PRESSAVG: 144000 -23.2593 182.341 -14.2342 9.01663 -17.0992 21.8077 38.8909 19.5563 -44.9883 GPRESSAVG: 144000 -27.1369 171.083 -13.3426 22.5827 -15.0911 13.411 37.53 24.386 -43.7686 TIMING: 144000 CPU: 436.006, 0.00556544/step Wall: 436.006, 0.00556544/step, 0.55036 hours remaining, 205.578125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144000 696.5317 2090.7583 2009.0010 115.9680 -206066.5686 17709.0124 117.6434 0.0000 33997.4981 -149330.1558 296.9086 -183327.6539 -149236.0208 297.2568 -20.5827 14.5853 558220.3573 -28.4489 -28.6656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 144040 -19.8248 59.3731 -56.1449 -9.90288 -232.853 186.655 -14.0813 146.414 -73.3023 GPRESSURE: 144040 -25.7004 99.6323 -104.08 -20.1474 -175.906 252.273 -8.9268 147.869 -28.1351 PRESSAVG: 144040 52.0482 142.18 -28.3203 27.414 -59.555 56.7889 0.0697216 26.8448 -42.8937 GPRESSAVG: 144040 55.545 149.438 -30.2909 17.9544 -56.7993 57.6446 -5.16358 25.0441 -49.4277 TIMING: 144040 CPU: 436.207, 0.00501515/step Wall: 436.207, 0.00501515/step, 0.495887 hours remaining, 205.578125 MB of memory in use. ENERGY: 144040 716.8754 2102.4675 1997.0318 102.9302 -206125.6027 17726.5098 112.9766 0.0000 34076.6242 -149290.1871 297.5996 -183366.8113 -149197.6111 297.8015 -108.6602 -76.5805 558351.2057 -16.8002 -16.8940 PRESSURE: 144080 23.8304 -100.673 30.1921 -119.259 -119.641 -94.7516 42.3961 -121.721 216.077 GPRESSURE: 144080 79.2082 -119.463 3.08016 -82.2977 -87.9756 -49.2533 -52.8714 -118.262 229.428 PRESSAVG: 144080 -65.6537 48.7868 -64.6334 1.65281 15.9599 -12.0849 -42.0377 -41.4112 -66.0187 GPRESSAVG: 144080 -67.2292 37.812 -61.8022 13.8724 11.043 -16.5042 -41.715 -42.8813 -58.5921 TIMING: 144080 CPU: 436.325, 0.00296121/step Wall: 436.325, 0.00296121/step, 0.292765 hours remaining, 205.578125 MB of memory in use. ENERGY: 144080 778.3010 2066.0622 2003.2653 110.4470 -206665.3452 18000.5422 115.3652 0.0000 34352.1816 -149239.1807 300.0061 -183591.3623 -149149.2200 297.4028 40.0889 73.5537 558532.5995 -38.5709 -38.2594 PRESSURE: 144120 -119.871 57.1071 -142.93 67.7409 -265.531 -187.849 -108.657 -256.211 197.386 GPRESSURE: 144120 -117.731 26.495 -108.582 4.87682 -202.436 -152.745 -176.353 -196.034 237.833 PRESSAVG: 144120 -86.8365 -95.1978 -26.7568 -96.5003 -73.2107 -73.6479 1.73762 -110.978 205.715 GPRESSAVG: 144120 -88.8629 -82.598 -17.0449 -111.673 -65.155 -72.0555 -4.33632 -102.887 199.634 TIMING: 144120 CPU: 436.443, 0.00296/step Wall: 436.443, 0.00296/step, 0.292613 hours remaining, 205.578125 MB of memory in use. ENERGY: 144120 729.0047 2051.9042 1976.2411 113.6880 -206050.3565 17796.0267 114.5101 0.0000 33984.9840 -149283.9977 296.7993 -183268.9817 -149193.9111 297.5800 -62.6720 -27.4447 558466.4734 15.2227 15.2053 PRESSURE: 144160 -166.919 -13.7783 -184.528 40.1384 -254.565 29.8113 -112.113 -79.405 -138.569 GPRESSURE: 144160 -194.79 -133.031 -192.157 103.823 -232.254 34.1188 -75.1092 -63.7719 -35.2739 PRESSAVG: 144160 -89.8839 -61.9118 -130.707 -39.9168 -44.9935 -46.1202 -71.7575 -125.432 149.384 GPRESSAVG: 144160 -90.1005 -69.3954 -134.675 -25.2176 -50.8418 -39.2689 -61.2213 -129.57 155.771 TIMING: 144160 CPU: 436.56, 0.0029215/step Wall: 436.56, 0.0029215/step, 0.288774 hours remaining, 205.578125 MB of memory in use. ENERGY: 144160 771.1604 2124.8092 1979.6996 116.4317 -206307.8632 17827.5399 115.9938 0.0000 34125.1804 -149247.0482 298.0237 -183372.2286 -149152.5477 298.8300 -186.6844 -154.1060 557788.2191 4.8357 4.9429 PRESSURE: 144200 0.288812 -173.08 -46.6761 -81.4015 -65.5789 5.25303 44.6503 -32.2093 443.035 GPRESSURE: 144200 51.7027 -177.079 -90.9988 -26.5823 -34.8683 -19.2481 68.579 39.3843 463.142 PRESSAVG: 144200 -113.017 -64.3588 -120.476 16.3366 -95.04 12.0826 -34.4044 -67.5952 162.681 GPRESSAVG: 144200 -112.182 -56.69 -122.494 9.82403 -95.1046 6.4808 -36.9794 -67.0617 159.881 TIMING: 144200 CPU: 436.677, 0.00291009/step Wall: 436.677, 0.0029101/step, 0.287614 hours remaining, 205.578125 MB of memory in use. ENERGY: 144200 740.0276 2035.8439 1996.6691 108.3542 -206400.5298 18104.6062 120.5717 0.0000 34035.7999 -149258.6571 297.2431 -183294.4570 -149163.1794 298.5797 125.9149 159.9920 557045.2922 -15.1254 -15.8016 PRESSURE: 144240 -26.4355 -314.928 -274.376 -206.903 -76.6865 -139.641 -115.323 -15.7974 89.6428 GPRESSURE: 144240 59.6547 -351.765 -250.355 -161.634 -47.7109 -148.076 -187.641 -12.8364 72.6642 PRESSAVG: 144240 62.0206 -132.949 -140.699 -31.2975 -171.715 -126.499 -35.9047 -91.9085 147.702 GPRESSAVG: 144240 67.4608 -138.91 -142.955 -24.5332 -175.773 -123.106 -35.7899 -93.0006 147.77 TIMING: 144240 CPU: 436.794, 0.00293638/step Wall: 436.794, 0.00293638/step, 0.29018 hours remaining, 205.578125 MB of memory in use. ENERGY: 144240 745.5929 2076.6663 1985.5207 109.5422 -206501.8516 17850.8802 121.0123 0.0000 34283.8822 -149328.7549 299.4097 -183612.6371 -149237.0714 298.2208 -4.4931 28.2027 556681.7349 12.6693 13.1526 PRESSURE: 144280 -22.1682 15.989 33.0242 91.3787 -76.6223 33.6464 103.197 210.043 -155.831 GPRESSURE: 144280 -35.1831 -15.386 53.4768 172.372 -36.5073 5.31961 9.6256 224.602 -75.7527 PRESSAVG: 144280 -30.5102 -77.493 -49.7857 24.4801 -38.3369 -104.053 77.0125 53.683 -65.9382 GPRESSAVG: 144280 -38.3052 -73.8305 -54.4251 21.4395 -28.5392 -112.482 73.3622 51.03 -68.9345 TIMING: 144280 CPU: 436.912, 0.00295564/step Wall: 436.912, 0.00295564/step, 0.29205 hours remaining, 205.578125 MB of memory in use. ENERGY: 144280 736.7465 2042.1160 2000.0375 122.5340 -206029.7617 17615.8561 109.3451 0.0000 34077.2641 -149325.8624 297.6052 -183403.1265 -149226.3299 298.3797 -84.8736 -49.1477 557093.9739 -44.9284 -45.2596 LDB: ============= START OF LOAD BALANCING ============== 440.323 LDB: ============== END OF LOAD BALANCING =============== 440.323 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 440.325 PRESSURE: 144320 97.9092 -168.231 51.3571 -135.507 -96.195 -210.265 121.242 18.3321 -213.84 GPRESSURE: 144320 122.545 -91.1969 65.1054 -223.002 -85.7707 -146.991 122.937 -13.9668 -147.172 PRESSAVG: 144320 -36.6064 19.9201 -77.6914 64.5341 14.0953 -190.489 -27.4104 25.9338 -23.2002 GPRESSAVG: 144320 -29.3612 19.7739 -72.5111 51.6402 7.03804 -185.958 -22.8665 32.4574 -23.7481 TIMING: 144320 CPU: 437.033, 0.00301404/step Wall: 437.033, 0.00301404/step, 0.297787 hours remaining, 204.808594 MB of memory in use. ENERGY: 144320 731.3479 2085.9328 2008.1720 114.1701 -206320.4692 17846.4610 114.0800 0.0000 34056.1170 -149364.1885 297.4205 -183420.3055 -149267.5971 298.4142 -70.7085 -36.7994 557805.2036 -15.2371 -15.3571 PRESSURE: 144360 192.169 23.0145 50.2301 -35.5532 80.535 -13.7571 60.8049 114.761 -8.58024 GPRESSURE: 144360 137.066 21.8161 -136.629 -10.5899 151.584 -84.1645 185.783 153.829 78.5216 PRESSAVG: 144360 183.341 -91.7211 23.6453 -99.9488 -7.81513 -65.0467 74.7332 112.243 -44.8151 GPRESSAVG: 144360 174.186 -87.4338 24.7537 -90.1374 -4.15852 -59.41 72.8021 109.29 -39.6749 TIMING: 144360 CPU: 437.15, 0.00293932/step Wall: 437.15, 0.00293932/step, 0.290372 hours remaining, 204.808594 MB of memory in use. ENERGY: 144360 728.6498 2088.7787 1999.0962 115.1867 -206436.0953 17963.6321 117.1785 0.0000 34118.7181 -149304.8550 297.9673 -183423.5732 -149215.6407 298.3347 88.0413 122.3903 557199.1224 43.5704 43.4507 LDB: ============= START OF LOAD BALANCING ============== 440.618 LDB: Largest compute 4827 load 0.028318 is 24.1% of average load 0.117557 LDB: Average compute 0.001713 is 1.5% of average load 0.117557 LDB: TIME 440.62 LOAD: AVG 0.117557 MAX 0.160601 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.809 MB LDB: TIME 440.621 LOAD: AVG 0.117557 MAX 0.160601 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.809 MB LDB: TIME 440.621 LOAD: AVG 0.117557 MAX 0.160601 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 440.622 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 440.626 PRESSURE: 144400 139.769 -75.8483 166.419 -187.772 -178.624 -0.268009 102.291 23.4998 -9.23113 GPRESSURE: 144400 217.284 4.04243 190.214 -201.133 -157.247 14.0309 156.164 95.4779 -7.76749 PRESSAVG: 144400 63.3961 153.43 42.7738 60.8877 -8.47795 28.3174 7.70843 103.806 38.1008 GPRESSAVG: 144400 66.2124 149.673 53.8415 53.062 -9.46615 17.7914 8.72169 106.796 35.4345 TIMING: 144400 CPU: 437.276, 0.00312606/step Wall: 437.276, 0.00312606/step, 0.308785 hours remaining, 206.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144400 738.2665 2026.3859 1987.1604 125.1216 -206599.2686 18149.9269 113.5779 0.0000 34202.8204 -149256.0090 298.7017 -183458.8294 -149157.1739 297.8951 -16.0289 17.4231 557872.4718 31.0063 30.7269 PRESSURE: 144440 217.902 165.405 91.6512 72.8285 214.562 142.775 27.153 110.447 231.039 GPRESSURE: 144440 229.963 139.223 87.7473 34.5315 251.732 151.913 103.737 19.6412 287.156 PRESSAVG: 144440 37.2145 24.4181 50.8614 -79.3813 -41.0521 -9.58636 -16.2567 -19.2885 43.399 GPRESSAVG: 144440 46.3103 17.7733 32.8032 -76.7423 -52.0777 -14.6601 -8.89695 -22.7588 44.0385 TIMING: 144440 CPU: 437.392, 0.00291387/step Wall: 437.392, 0.00291387/step, 0.287793 hours remaining, 206.621094 MB of memory in use. ENERGY: 144440 732.9125 2036.1742 1996.4480 109.1845 -207111.8146 18498.3803 107.2491 0.0000 34336.3016 -149295.1644 299.8675 -183631.4660 -149197.2753 298.5030 221.1675 256.2838 556313.7911 13.1871 12.7570 PRESSURE: 144480 -93.8371 -29.4504 -90.0382 -97.5651 60.2796 -59.437 -75.0432 4.17014 -36.4394 GPRESSURE: 144480 -43.7349 15.9033 -84.5273 -117.009 120.303 -8.53242 -113.077 -53.2655 -41.6017 PRESSAVG: 144480 -90.6409 49.3088 64.8606 -36.9159 114.053 50.7155 35.171 61.5685 36.5765 GPRESSAVG: 144480 -96.6042 60.2604 77.1311 -33.147 121.593 57.6371 29.3083 67.5129 35.0754 TIMING: 144480 CPU: 437.509, 0.00292073/step Wall: 437.509, 0.00292073/step, 0.288438 hours remaining, 206.621094 MB of memory in use. ENERGY: 144480 722.2887 2118.3231 1974.1849 117.4163 -206638.2355 17963.2461 100.0854 0.0000 34321.9918 -149320.6991 299.7425 -183642.6909 -149227.0991 299.4771 -23.3323 11.6554 555933.8796 19.9961 20.0213 PRESSURE: 144520 -248.876 16.0338 -70.7719 18.1985 33.8765 -282.429 -37.2008 -154.664 -6.94225 GPRESSURE: 144520 -158.18 69.7576 -51.8304 52.2032 42.6418 -170.087 -13.4671 -237.207 -15.9801 PRESSAVG: 144520 -104.413 -2.40493 -36.4653 -26.5155 221.576 -135.797 7.3264 -40.1444 -38.9851 GPRESSAVG: 144520 -102.231 -0.716028 -39.2918 -33.5813 220.105 -137.448 9.52203 -49.4485 -42.0764 TIMING: 144520 CPU: 437.626, 0.00293514/step Wall: 437.626, 0.00293515/step, 0.289829 hours remaining, 206.621094 MB of memory in use. ENERGY: 144520 734.1458 2085.2123 2007.4045 119.4173 -206381.1962 17776.7326 109.3565 0.0000 34237.7484 -149311.1788 299.0068 -183548.9272 -149217.8568 299.4900 -73.9807 -43.8394 556240.3353 26.0594 25.2659 PRESSURE: 144560 -82.4856 -63.3542 208.664 -16.5495 189.607 -265.159 146.186 -130.411 73.5679 GPRESSURE: 144560 -39.6469 -63.3571 179.409 -135.687 185.067 -239.23 159.337 -150.251 124.523 PRESSAVG: 144560 29.2856 50.8138 102.18 74.9151 41.1408 -249.023 67.3173 -115.094 -7.7947 GPRESSAVG: 144560 28.9895 48.4843 96.8199 87.3991 36.6713 -252.764 62.1435 -104.828 -2.62975 TIMING: 144560 CPU: 437.743, 0.00292885/step Wall: 437.743, 0.00292884/step, 0.289175 hours remaining, 206.621094 MB of memory in use. ENERGY: 144560 697.4610 2096.0567 1979.9397 114.4946 -206561.2769 18022.2775 110.9584 0.0000 34261.1024 -149278.9866 299.2107 -183540.0890 -149183.2646 298.7743 60.2299 89.9810 555610.3940 20.8772 21.0104 PRESSURE: 144600 -146.037 -71.3396 6.1112 -10.2145 -108.696 -68.3335 23.5266 26.3756 -332.286 GPRESSURE: 144600 -50.4257 -2.45995 16.9391 11.1438 -114.702 -61.2026 32.9295 88.4346 -306.805 PRESSAVG: 144600 123.814 -90.2043 91.8699 -38.5252 90.6248 -176.548 57.9256 -48.5347 -46.8947 GPRESSAVG: 144600 122.307 -93.9737 85.9326 -56.6206 94.4884 -165.87 49.8341 -66.7358 -49.5612 TIMING: 144600 CPU: 437.862, 0.00295296/step Wall: 437.862, 0.00295297/step, 0.291523 hours remaining, 206.621094 MB of memory in use. ENERGY: 144600 733.4904 2091.9815 1964.6473 109.5296 -206148.5476 17715.8372 127.2023 0.0000 34153.1072 -149252.7521 298.2676 -183405.8593 -149153.5518 300.0991 -195.6731 -157.3109 556624.5609 55.8481 55.7447 PRESSURE: 144640 -307.328 -4.55512 -70.7422 12.5798 -221.67 -125.098 -6.46404 -149.82 89.8548 GPRESSURE: 144640 -241.12 -9.24735 -146.33 15.3419 -203.266 -150.571 -41.7298 -67.8238 98.2154 PRESSAVG: 144640 -130.99 28.1502 -94.1292 62.5008 9.07401 -119.911 -43.2575 -83.091 0.0156996 GPRESSAVG: 144640 -131.857 35.1715 -99.0001 70.8016 6.87638 -124.848 -27.5312 -71.611 2.91481 TIMING: 144640 CPU: 437.978, 0.00290626/step Wall: 437.978, 0.00290626/step, 0.28688 hours remaining, 206.621094 MB of memory in use. ENERGY: 144640 709.8283 2059.5716 1990.5776 118.7302 -205784.2318 17458.1719 117.2220 0.0000 34167.2807 -149162.8497 298.3914 -183330.1303 -149072.0273 298.9515 -146.3811 -115.3900 556277.5537 -40.6335 -40.6885 PRESSURE: 144680 -90.6384 -82.9575 -114.961 -69.8167 16.3112 -94.8093 -105.186 -212.944 174.838 GPRESSURE: 144680 51.424 -196.924 -178.674 -20.1775 -7.34895 -26.8055 -103.605 -211.636 160.729 PRESSAVG: 144680 -18.8412 34.4994 -50.5276 51.9839 -130.944 8.93621 -9.79635 -54.0933 -3.24407 GPRESSAVG: 144680 -17.0703 20.8004 -27.3193 60.651 -130.791 10.7773 -20.6742 -48.3711 -4.46319 TIMING: 144680 CPU: 438.094, 0.00289875/step Wall: 438.094, 0.00289875/step, 0.286106 hours remaining, 206.621094 MB of memory in use. ENERGY: 144680 696.1918 2072.6910 1988.1531 105.3415 -206439.6527 17840.1296 110.4510 0.0000 34498.2042 -149128.4905 301.2814 -183626.6947 -149038.9703 299.2164 33.5035 68.2680 555533.2583 -51.0098 -50.7749 PRESSURE: 144720 -77.443 -25.2949 -12.3025 -7.99054 -3.6259 275.772 -25.2514 38.5866 287.713 GPRESSURE: 144720 -42.1876 52.2197 23.6781 56.1156 32.8451 311.705 19.7031 -81.9973 313.207 PRESSAVG: 144720 10.1445 -62.8889 -27.2712 -48.9546 -78.8498 150.749 -42.5947 -27.7734 265.501 GPRESSAVG: 144720 9.69764 -66.3726 -34.0169 -45.4585 -73.1901 149.895 -40.4487 -34.3005 259.337 TIMING: 144720 CPU: 438.212, 0.00294589/step Wall: 438.212, 0.00294589/step, 0.290727 hours remaining, 206.621094 MB of memory in use. ENERGY: 144720 709.0610 2069.1295 1983.0075 120.0283 -206055.9730 17739.4042 111.1776 0.0000 34167.7628 -149156.4023 298.3956 -183324.1650 -149052.6182 299.2495 68.8812 101.2883 555750.3071 65.5985 65.2815 PRESSURE: 144760 -33.4208 39.3497 -5.1334 -6.90315 -28.243 66.8545 -33.9574 -139.788 -127.638 GPRESSURE: 144760 -35.4252 3.12146 58.2913 20.6461 53.208 160.411 -20.99 -166.689 -130.107 PRESSAVG: 144760 -160.107 11.1377 8.57267 -14.1515 71.7239 171.101 5.64093 -65.7943 138.884 GPRESSAVG: 144760 -163.264 20.6094 11.9091 -27.8642 72.7555 178.796 4.63366 -65.7213 140.236 TIMING: 144760 CPU: 438.33, 0.00296565/step Wall: 438.33, 0.00296565/step, 0.292644 hours remaining, 206.621094 MB of memory in use. ENERGY: 144760 750.6221 2107.1810 1975.2665 101.0262 -206354.5043 17810.5931 114.5621 0.0000 34299.7268 -149195.5264 299.5480 -183495.2533 -149096.0784 298.8686 -63.1008 -37.4413 556424.5556 16.8335 16.5760 PRESSURE: 144800 -1.98495 -201.986 300.278 -268.279 190.002 15.7454 274.358 -124.958 -0.728044 GPRESSURE: 144800 52.6121 -219.848 292.397 -187.355 143.615 37.5651 225.347 -173.626 68.9659 PRESSAVG: 144800 -43.5585 21.9202 77.9026 -35.7254 70.592 50.7007 31.0214 -116.513 -26.5089 GPRESSAVG: 144800 -41.2472 17.5032 74.3799 -29.4351 60.6068 39.0289 27.4373 -108.179 -19.0637 TIMING: 144800 CPU: 438.447, 0.00292016/step Wall: 438.447, 0.00292017/step, 0.288123 hours remaining, 206.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 144800 739.0279 2099.1975 1973.3842 111.5427 -206367.6777 17874.2004 113.5199 0.0000 34292.7445 -149164.0605 299.4871 -183456.8050 -149066.7568 299.0929 62.4296 88.3977 556246.4982 0.1748 0.0987 PRESSURE: 144840 14.7528 110.894 68.3283 35.7541 47.0077 -151.106 108.13 -169.521 -57.7764 GPRESSURE: 144840 6.14641 67.5916 75.6291 45.8387 100.541 -101.424 103.817 -175.809 -8.35562 PRESSAVG: 144840 126.759 -62.6435 32.5433 -112.275 12.9596 -3.09865 35.734 -80.9529 -153.573 GPRESSAVG: 144840 126.243 -48.7973 32.3341 -111.775 19.2823 -0.796311 38.0078 -85.294 -160.799 TIMING: 144840 CPU: 438.565, 0.00294252/step Wall: 438.565, 0.00294252/step, 0.290296 hours remaining, 206.621094 MB of memory in use. ENERGY: 144840 696.7369 2075.4540 1990.3336 114.7636 -206304.1309 17838.2478 120.2250 0.0000 34265.6799 -149202.6901 299.2507 -183468.3700 -149103.9138 299.1599 1.3280 32.7772 556622.4692 -4.6179 -5.0912 PRESSURE: 144880 -33.4391 -42.6082 -84.1362 -62.3275 15.2577 -199.89 26.4926 -156.913 -161.701 GPRESSURE: 144880 -40.5976 -59.4296 -62.2783 -114.007 40.2886 -206.837 46.7563 -208.092 -94.6551 PRESSAVG: 144880 32.6163 90.3994 -101.401 26.938 -21.0485 -242.326 -20.3627 -239.272 9.14032 GPRESSAVG: 144880 34.7839 75.9017 -108.223 30.0032 -31.0233 -237.76 -22.1919 -240.418 17.1063 TIMING: 144880 CPU: 438.681, 0.00289415/step Wall: 438.681, 0.00289415/step, 0.285492 hours remaining, 206.621094 MB of memory in use. ENERGY: 144880 753.4175 2089.5431 1993.0759 124.8749 -206320.3737 17794.6786 116.0057 0.0000 34256.8197 -149191.9583 299.1733 -183448.7780 -149101.6947 299.0983 -59.9608 -31.6547 556551.0466 6.9027 6.9557 PRESSURE: 144920 0.882471 71.2805 -39.3662 85.0872 25.799 -169.82 165.117 -49.9738 -198.707 GPRESSURE: 144920 28.7055 -59.7099 -70.0952 82.6621 43.6563 -132.85 231.937 -58.4068 -151.072 PRESSAVG: 144920 15.1669 -37.0114 -43.6734 -40.5643 118.888 -82.7098 119.527 -9.33219 -114.668 GPRESSAVG: 144920 8.05792 -37.2596 -44.0501 -45.9286 129.958 -73.6216 131.33 -10.2502 -119.507 TIMING: 144920 CPU: 438.797, 0.00290136/step Wall: 438.797, 0.00290136/step, 0.286171 hours remaining, 206.621094 MB of memory in use. ENERGY: 144920 740.0060 2083.4665 1970.4929 106.4938 -206211.7716 17773.1829 116.2003 0.0000 34128.2064 -149293.7228 298.0501 -183421.9292 -149200.9587 298.8547 -57.3420 -26.2367 557289.2050 6.4620 6.1697 PRESSURE: 144960 -210.792 140.484 -53.9619 238.35 -480.61 -43.371 82.6874 176.547 127.223 GPRESSURE: 144960 -154.659 121.665 -132.473 173.331 -424.365 -100.684 207.422 160.649 119.703 PRESSAVG: 144960 -36.3985 -38.827 -65.4521 21.624 -168.446 -216.198 121.791 -37.1377 68.2856 GPRESSAVG: 144960 -39.4443 -34.6583 -67.627 33.3465 -170.704 -219.36 115.808 -31.6827 74.2478 TIMING: 144960 CPU: 438.915, 0.00295369/step Wall: 438.915, 0.00295369/step, 0.291299 hours remaining, 206.621094 MB of memory in use. ENERGY: 144960 764.5980 2086.0368 1986.4986 107.2985 -206014.6015 17620.6319 117.4659 0.0000 34069.1897 -149262.8821 297.5347 -183332.0717 -149165.3907 297.9938 -188.0596 -153.1071 557035.3220 -45.5196 -45.3001 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES PRESSURE: 145000 115.614 5.40602 115.698 56.3238 97.0896 -252.815 7.38425 -103.889 184.691 GPRESSURE: 145000 187.891 57.5864 94.5299 -20.7594 155.581 -240.496 -12.489 -48.6052 160.551 PRESSAVG: 145000 -42.4984 -14.9701 -23.9769 65.9045 -27.7058 -132.747 -21.8659 59.4535 -3.35635 GPRESSAVG: 145000 -37.237 -3.61286 -20.4258 54.26 -19.4673 -131.692 -12.2271 45.4599 -17.1445 TIMING: 145000 CPU: 439.071, 0.00389669/step Wall: 439.071, 0.00389668/step, 0.384256 hours remaining, 206.621094 MB of memory in use. ENERGY: 145000 695.1469 2065.3676 1980.6690 120.4968 -206456.5018 17945.9400 112.7497 0.0000 34225.3414 -149310.7903 298.8984 -183536.1318 -149217.1257 298.5858 132.4648 168.0073 556638.4793 -24.5202 -24.6163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145040 -238.128 -15.9039 115.569 16.663 -9.15954 72.6339 -17.4896 65.2245 383.164 GPRESSURE: 145040 -174.592 3.32301 71.1156 -13.055 -45.7678 -38.4631 4.71676 139.919 449.465 PRESSAVG: 145040 -108.075 -45.5196 137.078 -4.76595 1.29758 -1.64465 5.62046 53.1036 204.168 GPRESSAVG: 145040 -107.981 -53.8789 130.913 3.39251 -2.18927 -13.1149 -4.14094 67.0782 207.532 TIMING: 145040 CPU: 439.194, 0.00308474/step Wall: 439.194, 0.00308474/step, 0.304156 hours remaining, 206.621094 MB of memory in use. ENERGY: 145040 740.9232 2067.2163 1974.5778 106.1667 -206506.7158 17858.4051 111.5788 0.0000 34252.0194 -149395.8286 299.1314 -183647.8480 -149288.4407 298.2523 45.2919 76.3685 556806.1871 32.4637 32.4537 PRESSURE: 145080 -492.642 -50.7929 202.691 -86.4397 -309.02 81.3996 68.2581 47.0791 34.1131 GPRESSURE: 145080 -442.485 -40.2632 164.111 -111.226 -249.46 21.2324 50.2071 81.4327 12.2264 PRESSAVG: 145080 -149.549 -45.7784 125.977 -46.08 -166.217 15.8246 -2.63017 6.40492 206.373 GPRESSAVG: 145080 -148.056 -47.0752 133.612 -49.5935 -169.126 14.3582 -2.07894 15.8732 206.101 TIMING: 145080 CPU: 439.31, 0.00290833/step Wall: 439.31, 0.00290834/step, 0.28673 hours remaining, 206.621094 MB of memory in use. ENERGY: 145080 716.5509 2036.0651 1972.0253 119.0106 -206102.0121 17415.9108 92.1295 0.0000 34247.3678 -149502.9522 299.0908 -183750.3200 -149399.8763 298.0279 -255.8496 -226.5729 558120.9024 -36.4641 -37.0271 PRESSURE: 145120 -398.243 15.3748 181.723 -71.9695 -390.078 44.2641 17.1751 -37.9546 -137.31 GPRESSURE: 145120 -368.373 122.936 209.865 -174.354 -354.393 161.129 41.8268 -131.217 -112.716 PRESSAVG: 145120 -82.9483 -2.98892 149.271 -68.905 -131.55 -66.2476 -0.586233 -139.133 61.0677 GPRESSAVG: 145120 -86.1493 7.79587 148.217 -78.9665 -131.519 -59.6394 -0.214776 -153.554 65.6489 TIMING: 145120 CPU: 439.427, 0.00290867/step Wall: 439.427, 0.00290867/step, 0.28673 hours remaining, 206.621094 MB of memory in use. ENERGY: 145120 743.3789 2038.9390 1999.2730 110.2061 -206390.0641 17543.0591 105.0864 0.0000 34368.6773 -149481.4443 300.1502 -183850.1216 -149391.7311 298.5358 -308.5436 -278.4940 558723.7815 -51.1434 -50.6731 PRESSURE: 145160 -195.653 -50.6348 302.437 -110.909 28.3402 51.1601 146.343 -67.338 -97.7622 GPRESSURE: 145160 -87.9323 -58.4547 327.707 -75.7294 -6.37722 42.2525 107.223 -37.2333 -79.7606 PRESSAVG: 145160 -154.724 4.53181 213.117 -74.2619 61.6992 64.5157 61.9761 -27.1419 89.7379 GPRESSAVG: 145160 -152.878 0.172698 215.66 -67.7244 57.3616 71.615 62.7533 -23.5324 92.4179 TIMING: 145160 CPU: 439.545, 0.00294919/step Wall: 439.545, 0.00294919/step, 0.290692 hours remaining, 206.621094 MB of memory in use. ENERGY: 145160 727.5216 2071.6313 1982.8326 99.7253 -206331.3005 17720.9357 104.1332 0.0000 34135.1760 -149489.3447 298.1110 -183624.5207 -149396.9625 298.7976 -88.3585 -58.0234 558756.7899 -1.0956 -1.0328 PRESSURE: 145200 -365.842 117.34 130.65 69.9217 -349.75 -14.1937 68.9888 -117.67 -513.535 GPRESSURE: 145200 -386.975 206.415 211.687 -62.5712 -304.048 31.5167 90.3457 -187.076 -440.284 PRESSAVG: 145200 16.8178 12.3883 222.528 -44.4511 10.207 28.2243 109.34 -98.0318 -52.0368 GPRESSAVG: 145200 21.364 11.4647 226.93 -50.3877 11.5724 24.2045 112.891 -99.5428 -58.8332 TIMING: 145200 CPU: 439.66, 0.00289199/step Wall: 439.66, 0.00289199/step, 0.285021 hours remaining, 206.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 145200 738.9320 2123.6763 1968.9950 121.8716 -205990.4819 17460.4006 107.3728 0.0000 33959.0141 -149510.2195 296.5725 -183469.2336 -149414.8849 298.1900 -409.7088 -377.1022 559286.3152 -8.3373 -8.6323 PRESSURE: 145240 -255.897 -110.131 -142.97 -73.4106 133.905 -14.8408 -80.4563 -90.7228 -9.79907 GPRESSURE: 145240 -234.833 -117.61 -98.6425 -62.2976 208.675 -8.38585 -121.322 -106.203 2.30215 PRESSAVG: 145240 -192.487 37.7479 13.4645 35.4365 197.578 -21.8774 15.3906 -108.461 -39.0481 GPRESSAVG: 145240 -192.669 40.7553 2.45357 40.3737 200.16 -18.631 16.081 -117.4 -40.5195 TIMING: 145240 CPU: 439.778, 0.00293183/step Wall: 439.778, 0.00293183/step, 0.288915 hours remaining, 206.621094 MB of memory in use. ENERGY: 145240 721.4729 2101.7111 1952.0554 106.8789 -206419.1990 17926.9580 108.0750 0.0000 33934.8808 -149567.1671 296.3618 -183502.0479 -149476.9732 297.4146 -43.9303 -7.9521 558136.9499 -11.3192 -11.0093 PRESSURE: 145280 -130.451 7.09293 -185.289 61.6967 -91.3658 -88.3109 -112.124 -72.6963 -167.505 GPRESSURE: 145280 -33.3297 35.0503 -164.305 7.93805 -149.923 -33.789 -140.213 -66.9252 -104.487 PRESSAVG: 145280 -29.7727 -37.1628 -97.7307 16.1927 30.9507 -23.2886 -20.4763 -57.0526 -90.549 GPRESSAVG: 145280 -33.0328 -38.7279 -95.1716 9.43464 31.2025 -29.0747 -21.7486 -42.4308 -88.4247 TIMING: 145280 CPU: 439.893, 0.002898/step Wall: 439.893, 0.002898/step, 0.28555 hours remaining, 206.621094 MB of memory in use. ENERGY: 145280 741.6216 2068.5139 1989.5341 122.2124 -206645.4217 17930.6072 107.6944 0.0000 34072.1862 -149613.0518 297.5609 -183685.2381 -149519.4129 297.7342 -129.7738 -95.9131 557891.2666 -29.7903 -30.0850 PRESSURE: 145320 8.57099 -56.4773 8.99591 -25.0884 -90.0149 -178.81 -12.2779 -64.5948 21.9103 GPRESSURE: 145320 44.3022 -53.516 -37.1679 -4.93797 -79.6259 -156.857 -69.3907 -116.645 70.4609 PRESSAVG: 145320 -135.472 26.5805 -120.214 54.9441 49.3636 -126.806 -98.9177 -81.7546 0.240738 GPRESSAVG: 145320 -132.379 18.4128 -109.483 58.3374 45.6426 -117.075 -106.994 -100.336 1.14134 TIMING: 145320 CPU: 440.011, 0.00293822/step Wall: 440.011, 0.00293822/step, 0.28948 hours remaining, 206.621094 MB of memory in use. ENERGY: 145320 687.4404 2070.7059 2004.5336 113.7899 -206536.7989 17828.5400 106.2051 0.0000 34044.1010 -149681.4830 297.3156 -183725.5840 -149581.7917 297.7144 -19.8445 11.7124 557113.5326 -28.6226 -28.5317 PRESSURE: 145360 -65.4513 -16.772 118.931 4.44838 -105.89 -63.7153 104.607 175.648 -136.768 GPRESSURE: 145360 -2.21492 -66.4713 121.613 66.3816 -67.2498 -108.31 116.171 87.2913 -131.991 PRESSAVG: 145360 53.1599 -28.2056 58.7953 13.9707 11.2286 -203.271 36.373 0.134123 2.77064 GPRESSAVG: 145360 51.8972 -31.8516 57.6187 25.0793 13.1664 -214.355 39.941 6.36932 1.59681 TIMING: 145360 CPU: 440.129, 0.00294991/step Wall: 440.129, 0.00294992/step, 0.290599 hours remaining, 206.621094 MB of memory in use. ENERGY: 145360 763.3004 2056.9791 1989.4103 105.7162 -206400.7502 17747.0876 110.2465 0.0000 34018.6545 -149609.3554 297.0934 -183628.0099 -149512.4382 297.4943 -102.7031 -67.1518 556854.2102 22.3864 22.2202 PRESSURE: 145400 -57.7905 57.7453 -91.9188 9.53224 33.4893 -37.7591 -105.455 89.5634 27.8193 GPRESSURE: 145400 50.2294 12.7129 -99.716 -4.51003 42.6671 -77.3247 -60.1652 114.027 5.59276 PRESSAVG: 145400 22.0494 -6.85524 -40.9462 -30.535 -72.0813 -146.94 -43.1277 44.196 160.207 GPRESSAVG: 145400 22.8565 -0.740971 -43.3019 -42.1188 -73.0975 -137.66 -36.9033 48.2848 158.997 TIMING: 145400 CPU: 440.247, 0.00294762/step Wall: 440.247, 0.00294762/step, 0.29034 hours remaining, 206.621094 MB of memory in use. ENERGY: 145400 768.6320 2067.1795 1997.7631 130.0794 -206615.7124 17966.5838 116.0006 0.0000 34076.9184 -149492.5555 297.6022 -183569.4739 -149394.6164 297.9452 1.1727 32.8297 556024.1246 36.7249 36.2521 PRESSURE: 145440 79.0951 55.4371 51.6212 -17.941 -38.8493 13.6023 -18.0325 45.9298 91.7928 GPRESSURE: 145440 75.079 143.428 127.163 -68.6072 -12.8924 -20.8018 -77.9259 35.336 166.198 PRESSAVG: 145440 -63.777 0.66512 36.1556 -63.3816 45.8512 -101.169 4.06693 -18.2568 25.4466 GPRESSAVG: 145440 -63.9864 -0.973795 35.4071 -53.6853 40.5281 -108.993 -4.19815 -13.0723 30.3982 TIMING: 145440 CPU: 440.364, 0.00293351/step Wall: 440.364, 0.0029335/step, 0.288917 hours remaining, 206.621094 MB of memory in use. ENERGY: 145440 705.1130 2129.3668 2010.0038 111.1701 -206468.4504 17881.6714 109.2586 0.0000 34013.3912 -149508.4755 297.0474 -183521.8667 -149411.1605 297.6092 44.0129 76.1283 556689.6170 2.5069 2.3133 PRESSURE: 145480 -424.102 66.7563 79.1649 -15.3622 -114.287 42.4917 92.8632 8.08656 -2.90502 GPRESSURE: 145480 -309.324 91.327 30.1917 -0.264504 -76.4072 -10.2795 135.337 40.3569 -52.5817 PRESSAVG: 145480 -55.1527 36.7584 43.4403 -44.4049 -105.732 -1.46859 21.5663 -7.08263 219.037 GPRESSAVG: 145480 -59.2826 37.6254 36.6306 -44.571 -94.7715 -0.0206988 29.1679 -8.13156 210.933 TIMING: 145480 CPU: 440.48, 0.00288732/step Wall: 440.48, 0.00288732/step, 0.284337 hours remaining, 206.621094 MB of memory in use. ENERGY: 145480 756.8874 2127.3275 1972.6849 110.7007 -206319.5992 17808.4070 107.7567 0.0000 33982.6073 -149453.2277 296.7786 -183435.8350 -149357.1011 297.6498 -180.4315 -146.1044 556889.3933 19.3843 18.9596 PRESSURE: 145520 -123.321 -167.887 -203.174 -198.009 289.727 126.367 -223.358 66.1101 -6.45954 GPRESSURE: 145520 -123.917 -150.909 -109.794 -192.962 283.914 55.0452 -234.838 107.648 89.6506 PRESSAVG: 145520 -170.005 26.8329 12.9249 -34.169 43.1228 117.089 2.683 70.1296 140.229 GPRESSAVG: 145520 -171.398 29.7408 25.6932 -44.014 38.842 114.376 3.49376 67.0396 145.089 TIMING: 145520 CPU: 440.597, 0.00292369/step Wall: 440.597, 0.00292369/step, 0.287886 hours remaining, 206.621094 MB of memory in use. ENERGY: 145520 703.5671 2080.9572 1992.6495 111.9550 -206554.0297 17940.4276 103.1659 0.0000 34240.3193 -149380.9881 299.0292 -183621.3074 -149277.6107 297.2434 53.3155 83.2159 556815.2772 4.4488 4.1775 PRESSURE: 145560 -31.1857 -86.6569 19.1823 -67.3434 20.918 97.6183 23.6127 -6.66821 300.139 GPRESSURE: 145560 49.7882 -200.681 10.2905 -134.04 77.5651 167.76 16.4057 -64.3298 251.795 PRESSAVG: 145560 -72.838 -80.5785 -75.6714 -85.5471 143.896 53.9551 -84.8733 -31.6114 85.5156 GPRESSAVG: 145560 -65.3246 -95.3621 -87.7853 -72.4857 138.812 54.2912 -83.6478 -34.4161 83.8956 TIMING: 145560 CPU: 440.713, 0.00291321/step Wall: 440.713, 0.00291321/step, 0.286822 hours remaining, 206.621094 MB of memory in use. ENERGY: 145560 714.0353 2065.5093 1992.8695 108.1700 -206653.1550 18102.4821 110.2381 0.0000 34141.3703 -149418.4802 298.1651 -183559.8505 -149326.9524 297.7448 96.6239 126.3829 556773.6982 52.1912 52.4610 PRESSURE: 145600 -155.469 -103.486 -49.003 -41.3498 -66.3381 1.07159 -79.3007 -176.156 -231.661 GPRESSURE: 145600 -180.189 -148.299 -67.5062 -18.7376 -69.5044 -29.117 26.9352 -150.457 -103.353 PRESSAVG: 145600 10.1003 -105.118 -76.6633 -63.4076 -7.70182 0.274421 -88.8468 -134.861 152.293 GPRESSAVG: 145600 13.4071 -97.4732 -68.0422 -66.9747 -9.08872 -1.54736 -90.6833 -126.439 150.467 TIMING: 145600 CPU: 440.83, 0.00291544/step Wall: 440.83, 0.00291544/step, 0.287009 hours remaining, 206.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 145600 789.2214 2089.4312 2006.4865 107.3442 -206355.3002 17859.1057 115.3230 0.0000 33969.4554 -149418.9328 296.6637 -183388.3882 -149324.8177 298.4428 -151.1563 -117.6820 557644.5331 51.5638 51.5952 PRESSURE: 145640 108.731 43.6555 238.461 75.597 11.9436 58.4815 126.653 -84.2842 123.065 GPRESSURE: 145640 131.764 35.9684 181.065 8.36041 67.291 44.6455 124.526 -52.3234 135.879 PRESSAVG: 145640 93.3545 -67.0584 21.6278 -14.5163 -29.0504 180.821 -55.2325 12.8613 -75.5216 GPRESSAVG: 145640 88.5389 -71.6856 11.156 -24.0111 -28.4334 187.073 -58.6361 11.0003 -71.9628 TIMING: 145640 CPU: 440.947, 0.00293154/step Wall: 440.947, 0.00293154/step, 0.288561 hours remaining, 206.621094 MB of memory in use. ENERGY: 145640 711.8857 2121.2161 2006.9852 121.8185 -206458.0791 18005.2256 112.2478 0.0000 33950.1251 -149428.5751 296.4949 -183378.7002 -149337.5901 297.0294 81.2466 111.6447 558799.2747 -3.7392 -3.9524 PRESSURE: 145680 -43.3991 -42.774 281.316 -10.342 252.677 -262.697 169.213 -211.152 -92.5752 GPRESSURE: 145680 4.03139 -39.2977 270.07 -57.5241 279.543 -279.097 164.47 -183.479 -66.017 PRESSAVG: 145680 -42.5441 -21.4141 241.249 2.7451 201.434 -0.457738 121.059 -57.5425 -4.2319 GPRESSAVG: 145680 -37.1833 -8.81101 250.9 -3.23145 203.062 7.48977 127.019 -65.6419 -10.2671 TIMING: 145680 CPU: 441.064, 0.00291966/step Wall: 441.064, 0.00291966/step, 0.28736 hours remaining, 206.621094 MB of memory in use. ENERGY: 145680 739.1786 2079.9999 1981.9081 114.2291 -206938.1781 18260.7338 103.4796 0.0000 34264.0681 -149394.5809 299.2366 -183658.6490 -149298.3438 297.9687 38.9011 72.5192 559094.9319 51.5526 51.8706 PRESSURE: 145720 -40.2936 -237.143 256.612 -222.952 -119.046 -28.6515 180.565 120.648 -269.721 GPRESSURE: 145720 53.0838 -263.386 301.718 -212.34 -156.149 -42.8591 118.413 129.558 -235.243 PRESSAVG: 145720 18.3645 -175.349 233 -142.191 67.5736 -3.40672 142.415 108.996 -205.604 GPRESSAVG: 145720 16.4874 -177.825 245.015 -134.774 67.5999 -6.26583 127.986 101.909 -204.515 TIMING: 145720 CPU: 441.181, 0.00293412/step Wall: 441.181, 0.00293412/step, 0.28875 hours remaining, 206.621094 MB of memory in use. ENERGY: 145720 704.9931 2092.1368 1992.5995 116.9685 -206560.3655 17903.4319 109.5065 0.0000 34226.0060 -149414.7232 298.9042 -183640.7292 -149313.3199 298.8081 -143.0203 -112.7692 559303.0782 -39.8886 -40.1426 PRESSURE: 145760 127.137 -163.849 27.9591 -147.255 301.106 -37.148 -29.6019 104.717 245.258 GPRESSURE: 145760 166.298 -197.931 85.608 -54.7973 303.388 -25.4015 -7.1452 179.558 307.606 PRESSAVG: 145760 -22.9716 -65.4638 20.8263 -65.7567 -79.1639 -106.087 -32.8063 42.3443 53.1781 GPRESSAVG: 145760 -19.6751 -65.7984 4.92124 -58.5788 -79.1689 -113.106 -23.2057 58.4577 50.8054 TIMING: 145760 CPU: 441.298, 0.00290673/step Wall: 441.298, 0.00290674/step, 0.286023 hours remaining, 206.621094 MB of memory in use. ENERGY: 145760 729.5085 2051.3752 1979.0927 108.1838 -206676.8851 17998.2647 111.4752 0.0000 34269.1821 -149429.8030 299.2813 -183698.9851 -149329.4426 299.0553 224.5005 259.0973 556472.8129 -16.3191 -16.0129 PRESSURE: 145800 -143.96 -86.2901 5.15179 -25.3948 -15.7866 -0.431422 31.1429 73.6186 -33.0116 GPRESSURE: 145800 -134.052 -187.169 26.4373 52.4904 36.5304 34.3925 -0.0848881 43.0978 12.4214 PRESSAVG: 145800 -56.9964 -43.1729 46.211 0.9185 83.2537 -68.3046 14.2949 38.0332 126.184 GPRESSAVG: 145800 -67.7526 -44.879 50.2822 1.79202 81.1842 -70.8886 7.90132 34.367 139.688 TIMING: 145800 CPU: 441.415, 0.00293306/step Wall: 441.415, 0.00293306/step, 0.28858 hours remaining, 206.621094 MB of memory in use. ENERGY: 145800 769.5280 2083.5306 1984.6251 116.5869 -206501.4536 17891.8454 113.5016 0.0000 34112.6223 -149429.2136 297.9140 -183541.8359 -149332.2033 298.3577 -64.2527 -28.3668 556897.6102 50.8137 51.0397 PRESSURE: 145840 135.052 -36.0569 35.1341 53.48 160.163 -111.222 89.9474 -135.645 64.3295 GPRESSURE: 145840 143.636 -41.8161 -10.4824 81.7487 179.647 -126.444 82.4626 -167.973 145.803 PRESSAVG: 145840 -27.7727 -93.8656 62.53 -5.53405 187.046 -77.0128 114.271 -53.6721 -126.18 GPRESSAVG: 145840 -25.0227 -91.0664 66.3591 -8.04861 185.459 -78.4665 110.26 -59.9493 -125.884 TIMING: 145840 CPU: 441.532, 0.00291771/step Wall: 441.532, 0.00291771/step, 0.287038 hours remaining, 206.621094 MB of memory in use. ENERGY: 145840 709.0129 2067.1009 1988.4214 112.8283 -206560.0788 18020.8448 106.9344 0.0000 34091.7666 -149463.1695 297.7319 -183554.9362 -149363.4701 297.3349 119.8481 156.3619 557021.6433 11.0309 11.5173 PRESSURE: 145880 268.793 60.8057 -231.152 115.892 -2.90582 -0.878103 -95.1494 -146.582 44.8312 GPRESSURE: 145880 276.016 93.2643 -243.474 142.026 21.2328 -43.8397 -132.916 -143.953 92.4407 PRESSAVG: 145880 116.272 8.81957 -172.463 73.4543 -63.1286 -66.3211 -81.9025 -152.125 -34.8125 GPRESSAVG: 145880 115.928 5.78774 -180.277 63.7653 -60.9328 -66.8946 -72.9056 -144.166 -37.2711 TIMING: 145880 CPU: 441.648, 0.00292166/step Wall: 441.648, 0.00292166/step, 0.287394 hours remaining, 206.621094 MB of memory in use. ENERGY: 145880 726.7692 2080.0087 1995.7257 116.7702 -206591.2958 18123.8567 106.5406 0.0000 34003.4974 -149438.1273 296.9610 -183441.6247 -149334.2594 297.7581 103.5729 129.8964 557137.6052 6.1103 5.9079 PRESSURE: 145920 -2.78469 -42.0029 -285.839 -41.7663 -19.7446 -74.8175 -108.226 -138.708 62.8548 GPRESSURE: 145920 -53.4453 -53.748 -292.131 -155.354 51.385 -13.735 -67.2519 -215.734 144.461 PRESSAVG: 145920 63.0623 -18.1018 -261.396 15.0853 17.9154 66.0903 -94.5883 -57.0513 72.9097 GPRESSAVG: 145920 62.9403 -17.398 -261.091 18.6601 23.9751 72.633 -91.5168 -56.4052 67.3737 TIMING: 145920 CPU: 441.764, 0.00289741/step Wall: 441.764, 0.00289741/step, 0.284977 hours remaining, 206.621094 MB of memory in use. ENERGY: 145920 708.6396 2067.0269 1988.6547 112.7604 -206464.5107 17954.1014 109.0351 0.0000 34081.8659 -149442.4267 297.6454 -183524.2926 -149339.4730 298.1524 13.4419 47.4670 557163.0648 51.2958 51.4297 PRESSURE: 145960 118.881 47.3972 -21.1881 -43.356 72.4478 -253.17 29.0192 -179.864 101.93 GPRESSURE: 145960 190.174 25.8439 -59.6341 -127.773 76.122 -248.397 99.2522 -133.029 116.841 PRESSAVG: 145960 -105.689 -38.9308 -153.803 -87.3336 28.9174 -136.194 -30.2535 -136.651 -65.3548 GPRESSAVG: 145960 -106.351 -41.5606 -153.595 -81.016 26.4229 -129.336 -36.4176 -147.244 -63.7539 TIMING: 145960 CPU: 441.882, 0.00293019/step Wall: 441.882, 0.00293019/step, 0.288168 hours remaining, 206.621094 MB of memory in use. ENERGY: 145960 695.9718 2063.5747 1984.5952 119.2085 -206496.2215 17993.6788 111.5002 0.0000 34080.1625 -149447.5299 297.6305 -183527.6924 -149348.3504 297.1088 97.7529 127.7124 557211.4792 -47.3753 -47.8940 PRESSURE: 146000 -13.0595 122.346 -185.175 -10.1018 -22.7987 -55.7475 -228.161 57.1835 18.8667 GPRESSURE: 146000 -17.8082 79.5714 -70.0165 -62.0738 12.8215 16.8817 -188.168 17.3301 90.807 PRESSAVG: 146000 -21.8747 104.159 -30.5571 -1.06942 -66.7719 -105.958 -38.2036 6.46123 26.4164 GPRESSAVG: 146000 -20.5845 101.784 -31.8612 2.34601 -66.8209 -107.571 -33.5758 6.37544 26.2838 TIMING: 146000 CPU: 442, 0.00296633/step Wall: 442, 0.00296633/step, 0.291689 hours remaining, 206.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 146000 731.6630 2082.3941 1991.3561 112.4219 -206481.7705 17883.3758 114.4708 0.0000 34183.9942 -149382.0946 298.5373 -183566.0888 -149280.0418 297.8822 -5.6638 28.6068 556585.1897 -20.7434 -20.3739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 146000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 146000 WRITING COORDINATES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 146000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 146040 89.3825 -63.4486 78.6956 -210.86 372.543 -210.09 11.2632 -162.6 224.215 GPRESSURE: 146040 115.82 -153.727 62.2143 -133.177 442.964 -202.345 68.968 -157.425 229.457 PRESSAVG: 146040 -7.21807 33.7666 -38.6225 -113.252 113.232 -138.831 -95.7483 -47.5871 0.940302 GPRESSAVG: 146040 -4.1874 42.0739 -37.0493 -125.846 109.893 -142.242 -97.8078 -38.5088 1.2616 TIMING: 146040 CPU: 442.477, 0.0119195/step Wall: 442.477, 0.0119195/step, 1.17195 hours remaining, 206.746094 MB of memory in use. ENERGY: 146040 748.0868 2057.2642 2008.4879 98.7129 -206589.4602 18034.5889 109.6317 0.0000 34151.7318 -149380.9560 298.2556 -183532.6878 -149287.0320 297.9706 228.7133 262.7467 554755.2462 35.6513 35.6556 PRESSURE: 146080 -65.8041 127.745 111.716 21.6503 13.0475 -46.0403 56.3621 -46.3716 -141.884 GPRESSURE: 146080 -42.8818 208.547 61.1336 -30.272 64.0496 -59.5799 -24.0752 -75.9743 -115.696 PRESSAVG: 146080 -38.6972 122.427 -25.042 -8.58655 239.395 -88.4165 -87.4782 -78.2726 -84.8495 GPRESSAVG: 146080 -44.4162 123.41 -36.8791 -0.0121712 243.876 -95.4624 -74.1522 -79.9322 -83.5948 TIMING: 146080 CPU: 442.594, 0.00292208/step Wall: 442.594, 0.00292208/step, 0.287273 hours remaining, 206.746094 MB of memory in use. ENERGY: 146080 714.8181 2124.0236 2008.6261 117.6904 -206540.8463 17815.9806 103.9045 0.0000 34244.2442 -149411.5587 299.0635 -183655.8030 -149315.1228 298.2601 -64.8800 -31.5092 555639.9013 38.6159 38.6217 PRESSURE: 146120 -91.8456 -96.6349 1.65639 -131.559 72.9693 35.1959 4.46736 4.63879 101.061 GPRESSURE: 146120 -28.2385 -105.765 -77.8788 -123.23 112.936 37.7092 73.8772 -51.5298 85.8111 PRESSAVG: 146120 -15.9184 -5.86129 20.6851 -68.9794 23.7838 -19.7567 -11.9382 -29.2241 -129.849 GPRESSAVG: 146120 -11.7021 -7.65607 38.4138 -84.1645 15.0388 -17.577 -19.1921 -32.3345 -125.225 TIMING: 146120 CPU: 442.711, 0.00291998/step Wall: 442.711, 0.00291998/step, 0.287034 hours remaining, 206.746094 MB of memory in use. ENERGY: 146120 712.7372 2100.2272 1981.9386 109.1158 -206345.6165 17885.2652 109.5683 0.0000 34112.3926 -149334.3717 297.9120 -183446.7643 -149246.5694 297.4910 27.3951 56.8362 555807.4566 -40.6613 -40.6296 PRESSURE: 146160 -9.79949 -73.8997 -50.2608 -63.3759 219.411 72.1745 40.3414 6.09928 -57.0468 GPRESSURE: 146160 1.63594 -38.2865 -64.7211 -67.1767 264.712 114.352 -15.9728 -12.9162 -23.4387 PRESSAVG: 146160 -106.895 -43.5051 -104.05 -62.9648 43.5016 -8.4147 -57.4828 -80.467 -62.1503 GPRESSAVG: 146160 -108.347 -39.1125 -106.442 -46.6347 53.875 3.98374 -63.3125 -84.7811 -71.131 TIMING: 146160 CPU: 442.829, 0.00295225/step Wall: 442.829, 0.00295225/step, 0.290174 hours remaining, 206.746094 MB of memory in use. ENERGY: 146160 737.4312 2056.0470 1964.0658 118.8737 -206448.2576 17897.0297 119.7488 0.0000 34275.8331 -149279.2285 299.3394 -183555.0616 -149175.0748 297.1187 50.8551 80.9697 556729.0137 -41.8478 -41.8676 PRESSURE: 146200 9.87324 7.11997 -103.236 91.5288 -48.6891 -59.8342 -66.9443 -2.40079 -199.96 GPRESSURE: 146200 18.1073 65.3622 -116.248 17.1079 -30.101 27.0892 -79.39 -94.647 -125.401 PRESSAVG: 146200 127.605 93.461 -166.964 138.658 -32.8387 39.457 -78.3228 43.7397 -3.06244 GPRESSAVG: 146200 128.47 85.3025 -162.096 139.527 -39.2026 34.1373 -79.9809 48.8889 4.01214 TIMING: 146200 CPU: 442.945, 0.00290377/step Wall: 442.945, 0.00290377/step, 0.285376 hours remaining, 206.746094 MB of memory in use. ENERGY: 146200 736.5062 2134.4159 1981.9727 111.5863 -206232.5401 17700.6725 115.6106 0.0000 34178.9685 -149272.8074 298.4934 -183451.7759 -149173.6362 297.7129 -79.5919 -45.7982 556410.4083 30.5679 31.0933 PRESSURE: 146240 -106.258 -217.956 -37.9784 -88.0335 -116.941 -163.791 -104.101 -14.528 -349.215 GPRESSURE: 146240 -67.3118 -230.946 -24.3784 -186.625 -37.7197 -165.515 -127.858 18.4478 -365.859 PRESSAVG: 146240 37.2497 -145.478 -25.3159 -17.5591 78.993 -29.0617 -32.6982 64.973 -87.8629 GPRESSAVG: 146240 39.1626 -130.231 -38.0793 -28.758 81.868 -38.492 -26.609 69.7995 -93.1485 TIMING: 146240 CPU: 443.061, 0.00291297/step Wall: 443.061, 0.00291297/step, 0.286248 hours remaining, 206.746094 MB of memory in use. ENERGY: 146240 702.1419 2096.3636 2011.9476 108.5113 -206095.0549 17535.2174 114.8348 0.0000 34165.4050 -149360.6332 298.3750 -183526.0381 -149261.1414 298.5833 -190.8050 -156.9637 557188.5832 9.4599 9.2941 PRESSURE: 146280 95.9959 -108.383 310.285 -39.4463 -211.055 -33.6313 147.773 64.8959 -211.5 GPRESSURE: 146280 153.24 -140.435 319.603 74.2943 -200.864 -59.1458 156.032 128.854 -181.244 PRESSAVG: 146280 108.849 -101.847 169.041 1.19493 -172.73 -165.651 39.4661 -31.9729 -17.9226 GPRESSAVG: 146280 111.308 -113.529 172.081 12.569 -172.595 -161.984 35.8917 -31.1427 -20.4946 TIMING: 146280 CPU: 443.179, 0.00294707/step Wall: 443.179, 0.00294707/step, 0.289566 hours remaining, 206.746094 MB of memory in use. ENERGY: 146280 706.8327 2077.9425 1977.7625 119.3363 -206097.0789 17671.6870 113.1331 0.0000 34108.6091 -149321.7756 297.8790 -183430.3848 -149222.9665 298.1992 -108.8531 -76.2892 557030.6676 -27.2680 -27.2604 PRESSURE: 146320 -7.15794 -21.6645 -31.7927 -61.1375 -177.018 -150.58 -242.751 -84.0226 17.5277 GPRESSURE: 146320 25.9172 -83.6514 77.9447 6.31121 -114.055 -136.975 -305.252 -91.2261 27.3603 PRESSAVG: 146320 50.1798 -13.4207 174.935 -0.245123 -63.5634 -105.844 -4.47717 -19.4623 105.736 GPRESSAVG: 146320 46.3442 -21.8485 181.741 5.98543 -63.1336 -112.242 -10.6143 -16.5616 109.521 TIMING: 146320 CPU: 443.297, 0.00295169/step Wall: 443.297, 0.00295169/step, 0.289987 hours remaining, 206.746094 MB of memory in use. ENERGY: 146320 723.2263 2124.2222 1995.8882 110.8222 -206354.7580 17868.8402 119.2773 0.0000 34173.4816 -149239.0000 298.4455 -183412.4816 -149141.8154 298.1409 -55.5494 -20.2590 556704.1993 30.7843 30.9105 PRESSURE: 146360 -92.5048 -70.1831 -23.9479 -160.168 183.894 -177.347 -280.319 -263.211 131.934 GPRESSURE: 146360 -92.1582 -59.8943 -22.9986 -182.872 187.562 -139.113 -234.098 -276.705 222.25 PRESSAVG: 146360 -76.0743 -71.6501 96.0115 -140.065 -9.93907 -58.8616 -144.363 -76.7207 85.0837 GPRESSAVG: 146360 -77.4551 -61.7418 92.9875 -151.879 -9.64454 -46.7299 -130.518 -77.459 86.2693 TIMING: 146360 CPU: 443.414, 0.00292013/step Wall: 443.414, 0.00292013/step, 0.286854 hours remaining, 206.746094 MB of memory in use. ENERGY: 146360 712.4057 2082.7396 1994.5780 113.1016 -206450.5643 17915.4540 117.9066 0.0000 34277.6041 -149236.7749 299.3548 -183514.3789 -149140.1975 298.1789 74.4410 105.8846 556382.4439 -0.3099 -0.2768 PRESSURE: 146400 22.5043 -49.8984 58.0365 -112.248 -136.617 -34.1463 -134.978 -7.68747 -136.313 GPRESSURE: 146400 54.811 -55.1707 73.1567 -172.96 -77.1177 -107.367 -87.5796 7.67541 -124.617 PRESSAVG: 146400 36.2305 -55.3789 106.705 -142.447 -35.5277 -93.5733 -125.116 -129.054 -86.9922 GPRESSAVG: 146400 40.1422 -66.8762 111.499 -138.353 -41.7402 -93.5723 -138.891 -140.659 -84.9128 TIMING: 146400 CPU: 443.533, 0.00298157/step Wall: 443.533, 0.00298157/step, 0.292856 hours remaining, 206.746094 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: 146400 722.0538 2133.4926 1968.6316 121.0453 -206349.1299 17843.3145 118.4780 0.0000 34174.8157 -149267.2984 298.4572 -183442.1141 -149167.3788 298.1105 -83.4752 -48.9745 556990.9788 -28.7631 -28.8369 PRESSURE: 146440 119.073 -420.75 136.521 -408.161 224.369 68.9525 86.6681 -5.02956 205.145 GPRESSURE: 146440 131.196 -503.223 157.385 -263.973 268.293 101.034 201.276 51.7776 222.296 PRESSAVG: 146440 -28.6675 -191.764 59.5451 -214.954 -6.31254 41.38 -56.6734 35.2147 6.52368 GPRESSAVG: 146440 -29.332 -191.806 53.5795 -219.508 -3.92487 45.3392 -49.1368 37.3851 5.09578 TIMING: 146440 CPU: 443.652, 0.00295759/step Wall: 443.652, 0.00295759/step, 0.290468 hours remaining, 206.746094 MB of memory in use. ENERGY: 146440 688.6196 2041.6329 1983.1353 111.8036 -206455.6075 17994.2128 112.4189 0.0000 34207.7676 -149316.0170 298.7449 -183523.7846 -149216.9843 298.5901 182.8624 207.2619 555887.7793 -9.4855 -9.3870 PRESSURE: 146480 351.717 -137.295 -18.5973 -63.4143 203.137 220.374 -9.24082 176.506 15.6389 GPRESSURE: 146480 382.156 -130.689 57.0159 -75.6428 242.481 131.723 25.0425 180.507 39.3623 PRESSAVG: 146480 46.8076 -178.758 89.1105 -127.482 116.603 110.11 61.2183 43.0051 44.844 GPRESSAVG: 146480 49.9875 -172.542 85.1286 -125.952 118.575 106.293 63.6326 43.8659 40.9981 TIMING: 146480 CPU: 443.771, 0.00298056/step Wall: 443.771, 0.00298056/step, 0.292691 hours remaining, 206.746094 MB of memory in use. ENERGY: 146480 760.4498 2106.9795 1964.1849 112.7078 -206857.9895 18122.0350 114.4353 0.0000 34207.2449 -149469.9522 298.7404 -183677.1971 -149369.3724 298.5170 190.1645 221.3332 555293.7552 69.4181 69.8537 PRESSURE: 146520 -293.718 -112.229 -98.4168 -6.06703 -185.941 24.4978 -6.13671 26.225 -33.6434 GPRESSURE: 146520 -240.65 -73.2814 -42.462 -35.853 -141.704 55.2416 -23.6129 -28.2995 -26.2949 PRESSAVG: 146520 16.0619 -108.549 -79.7831 -14.9159 -14.3213 102.212 -5.46665 80.7103 -101.495 GPRESSAVG: 146520 12.4316 -105.194 -70.2714 -14.181 -14.0974 94.748 -20.6203 87.0538 -98.5747 TIMING: 146520 CPU: 443.889, 0.00294597/step Wall: 443.889, 0.00294597/step, 0.289262 hours remaining, 206.746094 MB of memory in use. ENERGY: 146520 754.7810 2113.8850 1987.0591 103.1411 -206515.2317 17719.5372 121.2955 0.0000 34258.0170 -149457.5159 299.1838 -183715.5329 -149357.0196 298.6690 -171.1011 -136.2161 555957.5886 -33.2516 -33.4135 PRESSURE: 146560 -191.705 -248.921 -302.618 -187.054 34.6163 81.4873 -173.466 158.919 81.8962 GPRESSURE: 146560 -144.292 -186.867 -372.934 -276.799 53.5877 112.034 -49.4185 118.331 104.211 PRESSAVG: 146560 -25.8447 -164.927 -115.721 -76.0504 17.5684 34.3146 -2.04873 82.9534 60.8743 GPRESSAVG: 146560 -30.2672 -171.822 -122.744 -78.4899 19.3755 41.2702 8.1927 75.1971 64.3925 TIMING: 146560 CPU: 444.007, 0.00295455/step Wall: 444.007, 0.00295455/step, 0.290071 hours remaining, 206.746094 MB of memory in use. ENERGY: 146560 739.9646 2094.3140 1980.6012 111.0890 -206387.1113 17893.0166 120.6116 0.0000 33936.3733 -149511.1409 296.3748 -183447.5142 -149422.8392 297.5457 -25.0642 4.5023 555895.1194 17.5327 17.8336 PRESSURE: 146600 20.7948 -24.551 -35.3255 -46.7916 13.6276 82.234 6.97774 161.491 -293.683 GPRESSURE: 146600 -24.4193 -20.4843 -56.3187 -81.2465 38.805 86.3057 -40.3766 209.422 -159.079 PRESSAVG: 146600 -71.1374 -145.959 -47.4095 -142.232 -17.6135 65.9086 25.724 136.125 -1.00931 GPRESSAVG: 146600 -63.4669 -132.619 -45.4436 -149.015 -17.9261 44.7477 24.9352 149.098 -8.39061 TIMING: 146600 CPU: 444.125, 0.00294273/step Wall: 444.125, 0.00294273/step, 0.288878 hours remaining, 206.746094 MB of memory in use. ENERGY: 146600 719.2502 2069.5244 1982.0962 102.5223 -206438.2087 17750.2273 109.0996 0.0000 34241.1572 -149464.3316 299.0365 -183705.4888 -149374.4950 298.1969 -86.4204 -48.2310 555894.4075 -29.9201 -29.9278 PRESSURE: 146640 -81.9874 92.9336 218.366 11.088 -151.89 -114.995 174.573 -44.5352 179.031 GPRESSURE: 146640 -52.7816 163.511 253.339 35.992 -108.336 -116.202 144.063 -26.5136 205.995 PRESSAVG: 146640 -57.18 61.8828 -45.9535 20.4475 -21.7172 -90.7356 -41.7661 0.618814 66.1049 GPRESSAVG: 146640 -63.9521 64.8409 -37.0085 34.7039 -22.1738 -76.7669 -48.3145 -14.315 74.6661 TIMING: 146640 CPU: 444.241, 0.00291491/step Wall: 444.241, 0.00291491/step, 0.286115 hours remaining, 206.746094 MB of memory in use. ENERGY: 146640 729.4535 2057.3238 2000.9639 118.7593 -206449.5949 17878.9211 118.2764 0.0000 34039.2379 -149506.6589 297.2731 -183545.8968 -149409.8750 299.0370 -18.2822 14.9593 555728.7069 -4.2641 -3.8199 PRESSURE: 146680 -205.898 151.908 63.7061 71.4672 -226.255 -205.658 32.31 -184.289 -114.884 GPRESSURE: 146680 -176.86 139.014 83.3628 8.20027 -173.473 -179.818 -4.75075 -134.724 -88.4418 PRESSAVG: 146680 32.11 139.799 88.1285 49.1787 -70.9077 -73.3954 48.3915 -42.7241 -19.4205 GPRESSAVG: 146680 30.9215 128.413 80.3655 49.0158 -65.4212 -67.3215 56.9402 -39.4504 -23.2799 TIMING: 146680 CPU: 444.357, 0.00289551/step Wall: 444.357, 0.00289551/step, 0.284178 hours remaining, 206.746094 MB of memory in use. ENERGY: 146680 720.3001 2117.1158 1990.3065 103.0441 -205963.3428 17503.9076 127.4304 0.0000 33846.4237 -149554.8146 295.5892 -183401.2383 -149460.7201 297.2350 -182.3456 -146.2583 556588.3460 -19.4061 -19.2599 PRESSURE: 146720 -7.30696 -20.8715 -20.1436 -96.2326 18.4194 -135.051 -53.5067 -210.342 321.782 GPRESSURE: 146720 10.9226 7.36886 1.48085 -163.612 52.5477 -224.832 -47.1872 -95.2454 367.256 PRESSAVG: 146720 -45.8514 61.0426 -3.76203 -11.1331 34.8266 -6.20262 -31.7388 -30.152 70.4936 GPRESSAVG: 146720 -40.9547 58.2974 -3.46523 -18.6635 30.4354 -4.02918 -30.7031 -22.3091 69.1628 TIMING: 146720 CPU: 444.473, 0.00290685/step Wall: 444.473, 0.00290685/step, 0.285259 hours remaining, 206.746094 MB of memory in use. ENERGY: 146720 726.7832 2080.6755 1966.6908 114.5345 -206652.6855 18020.8413 134.4636 0.0000 34085.9015 -149522.7951 297.6807 -183608.6966 -149420.7303 297.7447 110.9649 143.5753 556572.1821 19.8230 19.5478 PRESSURE: 146760 -243.755 52.6649 225.561 46.1237 -73.8358 -80.2899 155.419 -243.049 -18.6151 GPRESSURE: 146760 -209.11 75.218 287.691 -51.106 -27.9616 -102.161 97.2237 -230.47 7.18938 PRESSAVG: 146760 -98.9016 -1.2931 32.0808 -47.4509 -38.4121 -57.4205 -35.6876 -182.763 187.638 GPRESSAVG: 146760 -100.495 1.5708 33.6956 -42.9257 -36.4086 -59.5371 -37.0008 -187.604 188.34 TIMING: 146760 CPU: 444.59, 0.00291425/step Wall: 444.59, 0.00291425/step, 0.285953 hours remaining, 206.746094 MB of memory in use. ENERGY: 146760 710.3347 2085.6904 1992.7896 126.1176 -206507.2166 17798.0025 119.7294 0.0000 34132.1251 -149542.4274 298.0843 -183674.5525 -149443.8498 297.3641 -112.0687 -76.6274 556891.7646 16.7748 17.1454 PRESSURE: 146800 226.444 -104.583 59.0369 -71.2612 100.337 50.6215 99.0132 -148.836 -2.09433 GPRESSURE: 146800 240.519 -68.2965 79.0023 -131.837 78.3049 88.5287 68.1454 -148.194 96.4831 PRESSAVG: 146800 -159.312 -95.2093 131.497 -79.8679 -110.914 14.8889 104.613 -171.305 14.5777 GPRESSAVG: 146800 -154.37 -88.0649 126.641 -85.854 -115.082 14.0669 109.291 -176.199 14.0766 TIMING: 146800 CPU: 444.707, 0.00293328/step Wall: 444.707, 0.00293328/step, 0.287788 hours remaining, 206.746094 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: 146800 711.8027 2061.8139 1974.8451 105.9021 -206682.8245 18098.5270 114.1442 0.0000 34130.5516 -149485.2380 298.0706 -183615.7896 -149388.9129 298.1380 108.2288 138.4356 556033.2144 -85.2159 -85.1250 PRESSURE: 146840 -29.5817 -16.3145 -130.764 21.66 -77.3887 80.7875 -96.3335 -34.3008 -114.457 GPRESSURE: 146840 18.3953 -6.37218 -148.243 -12.9021 -92.8989 58.864 -36.4925 -114.412 -37.3524 PRESSAVG: 146840 -10.3324 -22.6961 -33.1102 14.8886 10.0317 62.9259 14.8427 -111.846 37.037 GPRESSAVG: 146840 -12.0182 -34.2833 -25.1786 17.6363 14.7541 54.6955 11.2736 -104.151 33.4911 TIMING: 146840 CPU: 444.826, 0.00296045/step Wall: 444.826, 0.00296045/step, 0.29042 hours remaining, 206.746094 MB of memory in use. ENERGY: 146840 730.9383 2027.8491 1972.0629 114.7699 -206581.5704 17793.1993 118.7301 0.0000 34335.8909 -149488.1300 299.8639 -183824.0209 -149394.6419 298.9971 -73.8092 -37.2854 556496.0283 12.2455 12.0756 PRESSURE: 146880 106.941 -53.257 -69.04 102.402 248.431 200.518 15.721 139.857 8.2543 GPRESSURE: 146880 125.536 -73.8655 -32.51 93.0976 263.852 176.524 63.876 151.298 75.5277 PRESSAVG: 146880 -32.8597 -52.6497 2.97144 38.6802 -49.2836 116.023 66.0948 32.1655 15.2987 GPRESSAVG: 146880 -35.5905 -52.6099 -5.65745 40.2078 -52.5084 123.8 66.3347 28.2264 22.3943 TIMING: 146880 CPU: 444.943, 0.00293791/step Wall: 444.943, 0.00293791/step, 0.288177 hours remaining, 206.746094 MB of memory in use. ENERGY: 146880 714.5375 2053.7646 1986.3707 106.3796 -206801.5193 18063.5403 120.5762 0.0000 34261.7965 -149494.5539 299.2168 -183756.3504 -149402.0533 298.5105 121.2088 154.9720 555670.1902 -22.2815 -21.9015 PRESSURE: 146920 76.2876 -202.136 -144.613 -52.4455 -33.5942 103.206 12.4462 124.546 69.5748 GPRESSURE: 146920 116.688 -128.746 -267.809 -38.1538 37.0033 51.746 108.446 69.365 58.2485 PRESSAVG: 146920 -28.9853 -64.8286 -60.4597 105.585 -46.9097 100.005 64.3114 77.8068 29.099 GPRESSAVG: 146920 -29.9327 -58.1785 -57.3435 112.382 -45.6446 90.0161 68.876 75.2958 29.0771 TIMING: 146920 CPU: 445.06, 0.00291774/step Wall: 445.06, 0.00291774/step, 0.286165 hours remaining, 206.746094 MB of memory in use. ENERGY: 146920 737.6053 2058.7345 1977.9836 119.4482 -206716.6690 17745.1008 113.4816 0.0000 34446.9105 -149517.4045 300.8334 -183964.3150 -149425.1836 298.8023 37.4228 70.6468 555033.8480 -15.5987 -15.5001 PRESSURE: 146960 -89.6947 -77.5243 -93.0629 -35.1341 59.7261 -80.3301 31.9847 148.565 -30.9716 GPRESSURE: 146960 -32.7507 -87.9116 -17.8061 -110.057 127.409 -83.3604 19.953 122.558 -51.7479 PRESSAVG: 146960 -37.453 -106.053 -95.964 1.29031 151.97 -27.6857 56.7868 101.213 -57.3448 GPRESSAVG: 146960 -33.3296 -109.784 -88.9393 -10.8515 144.463 -13.2974 38.8323 98.6198 -54.2141 TIMING: 146960 CPU: 445.177, 0.00291943/step Wall: 445.177, 0.00291942/step, 0.286298 hours remaining, 206.746094 MB of memory in use. ENERGY: 146960 764.9651 2003.6703 1990.9789 115.4669 -206136.7525 17703.9281 122.4393 0.0000 33925.6253 -149509.6785 296.2809 -183435.3039 -149419.8451 297.5188 -20.3134 14.3033 556208.7632 19.0575 18.9731 PRESSURE: 147000 210.365 148.39 108.634 84.1974 31.2711 -104.303 140.656 111.819 186.648 GPRESSURE: 147000 246.993 137.317 38.5027 155.271 37.2749 -152.203 147.609 127.917 238.712 PRESSAVG: 147000 127.129 78.9162 -59.1827 55.0788 -28.9845 -104.359 18.2025 135.057 -54.82 GPRESSAVG: 147000 127.785 84.5632 -66.4841 62.1147 -24.8322 -104.787 34.4003 141.772 -60.5759 TIMING: 147000 CPU: 445.294, 0.00293743/step Wall: 445.294, 0.00293742/step, 0.288031 hours remaining, 206.746094 MB of memory in use. ENERGY: 147000 748.2855 2013.6411 1986.3453 113.9342 -206806.3787 18152.4172 113.6225 0.0000 34132.1432 -149545.9897 298.0845 -183678.1330 -149447.6665 296.3081 142.7614 174.3267 555089.3406 14.4414 14.1255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 147000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 147000 WRITING COORDINATES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 147000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 147040 -399.564 124.777 68.5502 5.62121 3.36029 211.559 78.7427 333.578 -10.1359 GPRESSURE: 147040 -313.47 84.1805 49.3895 -42.5843 -0.798224 185.848 101.749 261.477 7.54155 PRESSAVG: 147040 53.4156 136.742 92.0461 39.5415 0.82138 20.7606 103.705 196.489 -1.11077 GPRESSAVG: 147040 51.0195 129.565 97.7973 42.0966 4.79774 17.2267 95.5233 194.222 -3.10633 TIMING: 147040 CPU: 445.456, 0.00404673/step Wall: 445.456, 0.00404674/step, 0.39676 hours remaining, 206.746094 MB of memory in use. ENERGY: 147040 733.8887 2127.7426 1965.6796 112.2067 -206689.5443 17941.4874 119.3650 0.0000 34252.8330 -149436.3414 299.1385 -183689.1743 -149333.4327 297.4545 -135.4464 -102.2423 555946.7821 17.7088 17.5703 PRESSURE: 147080 29.7133 -36.7215 222.798 -109.928 -129.777 -246.302 163.687 -172.301 -209.613 GPRESSURE: 147080 21.4805 -28.2814 219.494 -102.42 -85.5825 -206.277 187.864 -171.273 -149.667 PRESSAVG: 147080 12.4165 86.2011 59.566 -10.0183 49.4028 -173.794 41.0249 -57.558 -19.4962 GPRESSAVG: 147080 6.9358 92.6862 63.4883 -20.3461 51.9395 -177.888 40.5267 -57.9936 -14.2371 TIMING: 147080 CPU: 445.572, 0.0029076/step Wall: 445.572, 0.0029076/step, 0.285042 hours remaining, 206.746094 MB of memory in use. ENERGY: 147080 729.2023 2089.1450 2016.4784 111.8771 -206289.3457 17851.6497 114.7594 0.0000 33973.7841 -149402.4499 296.7015 -183376.2339 -149318.2724 298.4316 -103.2253 -71.2563 556627.5043 14.1077 14.8794 PRESSURE: 147120 -96.6042 73.3308 109.834 30.0474 15.5497 20.0482 4.42379 -72.4496 94.4085 GPRESSURE: 147120 -94.1135 10.9754 125.176 6.99038 37.0159 -46.8893 55.073 -169.745 181.986 PRESSAVG: 147120 -7.35144 55.4255 122.286 -3.6491 -39.022 -96.5118 24.8449 -109.845 117.288 GPRESSAVG: 147120 -3.98013 58.8459 107.318 3.86452 -43.5512 -101.039 25.7762 -112.257 117.248 TIMING: 147120 CPU: 445.69, 0.0029312/step Wall: 445.69, 0.0029312/step, 0.287323 hours remaining, 206.746094 MB of memory in use. ENERGY: 147120 722.2662 2059.9694 1969.7690 119.1874 -206492.5172 17873.8572 115.5731 0.0000 34189.0021 -149442.8928 298.5811 -183631.8950 -149350.5258 297.7805 4.4513 41.6295 556020.3247 23.6383 23.2389 PRESSURE: 147160 -40.8272 -6.45554 16.439 -26.7875 20.0498 87.9948 -59.2211 -98.7531 -277.527 GPRESSURE: 147160 -6.42025 -67.5102 16.8574 -5.80249 53.9593 90.0914 -53.236 -127.312 -257.666 PRESSAVG: 147160 -25.2468 117.309 180.361 92.5068 24.4675 38.2956 74.779 -124.232 65.3748 GPRESSAVG: 147160 -23.6308 110.25 184.877 96.877 26.7095 45.7769 75.9362 -122.346 60.926 TIMING: 147160 CPU: 445.808, 0.00294964/step Wall: 445.808, 0.00294965/step, 0.289098 hours remaining, 206.746094 MB of memory in use. ENERGY: 147160 714.0711 2066.2919 1994.5387 117.8984 -206542.6007 17840.2875 116.3869 0.0000 34201.4693 -149491.6570 298.6899 -183693.1263 -149391.3804 298.2533 -99.4348 -70.0423 556462.0626 21.5318 21.3349 PRESSURE: 147200 -207.981 26.8537 164.954 36.224 -291.354 19.6056 78.203 -195.344 -21.9619 GPRESSURE: 147200 -142.655 -10.44 110.322 102.259 -274.384 -32.7085 87.9319 -177.35 -12.0792 PRESSAVG: 147200 28.4361 -32.373 82.6785 -33.2032 -3.26801 98.6696 -0.838927 -114.097 -110.838 GPRESSAVG: 147200 30.5227 -31.1209 79.7909 -30.7124 -5.96451 101.112 0.0255152 -108.261 -110.74 TIMING: 147200 CPU: 445.925, 0.00293067/step Wall: 445.925, 0.00293067/step, 0.287206 hours remaining, 206.746094 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: 147200 780.6909 2034.9235 1973.4488 114.6151 -206302.7507 17798.9616 118.9970 0.0000 33957.7461 -149523.3678 296.5614 -183481.1139 -149426.3745 298.6058 -173.7658 -143.0392 555997.0449 -28.5566 -28.7273 PRESSURE: 147240 -73.5156 -206.456 120.841 -145.659 -277.833 19.9056 52.2284 -117.844 -221.444 GPRESSURE: 147240 9.70314 -208.59 18.7226 -125.059 -252.766 49.4972 44.0951 -147.684 -216.642 PRESSAVG: 147240 19.5703 -31.662 -22.6264 3.74804 -54.824 3.30435 -107.853 -187.61 85.2385 GPRESSAVG: 147240 16.4822 -38.3713 -18.3702 1.10297 -57.9424 -2.33958 -101.411 -191.565 91.9726 TIMING: 147240 CPU: 446.041, 0.0029047/step Wall: 446.041, 0.0029047/step, 0.284628 hours remaining, 206.746094 MB of memory in use. ENERGY: 147240 716.1315 2064.9956 1977.7725 123.0462 -206333.7950 17582.4603 112.4177 0.0000 34279.2644 -149477.7068 299.3693 -183756.9712 -149385.9841 298.4203 -190.9309 -153.2348 555965.3501 16.6616 16.8374 PRESSURE: 147280 52.6408 -60.5629 -148.977 48.3243 -53.9329 -56.5145 -154.07 -114.115 -263.823 GPRESSURE: 147280 98.9103 -59.8741 -121.654 52.0411 -48.6017 -18.6546 -94.8002 -147.814 -212.975 PRESSAVG: 147280 21.3955 -172.074 64.74 -94.6133 80.0247 80.0761 35.0827 -21.5394 15.0961 GPRESSAVG: 147280 21.2732 -168.177 65.7471 -97.406 79.9705 77.5372 25.0644 -22.8477 14.8622 TIMING: 147280 CPU: 446.157, 0.00289864/step Wall: 446.157, 0.00289864/step, 0.284002 hours remaining, 206.746094 MB of memory in use. ENERGY: 147280 738.7416 2033.5361 2005.6884 125.8697 -206644.2073 18006.7308 111.7209 0.0000 34136.7450 -149485.1748 298.1247 -183621.9198 -149383.7023 296.6161 -88.3718 -54.2222 556181.5124 38.8388 38.7020 PRESSURE: 147320 -41.0828 11.3603 46.2398 106.773 459.63 -133.316 56.7123 -59.552 -164.661 GPRESSURE: 147320 -35.5724 -13.3736 -21.4192 76.7898 464.402 -162.573 38.5099 36.1546 -85.0003 PRESSAVG: 147320 23.7095 -57.5142 -24.1269 45.3079 130.391 -62.5652 -20.5451 -57.9738 -91.7075 GPRESSAVG: 147320 22.2722 -56.2952 -25.4138 42.9939 132.806 -63.8058 -20.7837 -52.6446 -94.526 TIMING: 147320 CPU: 446.275, 0.00294428/step Wall: 446.275, 0.00294428/step, 0.288441 hours remaining, 206.746094 MB of memory in use. ENERGY: 147320 713.6653 2090.5062 1993.7955 106.6690 -206722.6723 18070.8279 117.6809 0.0000 34109.3728 -149520.1546 297.8856 -183629.5275 -149420.4963 296.5200 84.6287 114.6098 556197.7130 20.7978 20.1842 PRESSURE: 147360 -166.541 -130.729 -28.2781 -36.3403 84.5258 -82.4836 80.9631 57.118 98.0677 GPRESSURE: 147360 -127.316 -162.603 6.76493 -11.0432 122.834 -174.361 126.287 165.669 120.583 PRESSAVG: 147360 -109.517 -8.43855 19.7057 89.6621 193.515 -49.2522 90.8199 68.0888 -42.1698 GPRESSAVG: 147360 -108.724 -8.88525 25.295 99.0722 195.461 -53.1931 98.3267 69.6167 -45.0716 TIMING: 147360 CPU: 446.391, 0.00291046/step Wall: 446.391, 0.00291046/step, 0.285095 hours remaining, 206.746094 MB of memory in use. ENERGY: 147360 773.5522 1988.5410 1964.7615 107.7600 -206419.2770 17974.2054 117.5237 0.0000 33934.1037 -149558.8294 296.3550 -183492.9331 -149461.7946 296.8172 5.3509 38.7004 555450.9709 13.9426 13.8885 PRESSURE: 147400 -275.515 -2.79622 -300.188 87.8925 221.776 -69.5814 -171.218 165.918 154.563 GPRESSURE: 147400 -153.873 -17.9332 -263.998 90.4086 173.361 -181.936 -217.776 217.753 176.679 PRESSAVG: 147400 -99.5925 -127.544 -89.7904 -34.3019 13.5157 -80.4403 24.3407 112.317 42.6594 GPRESSAVG: 147400 -101.696 -124.402 -95.659 -41.8917 16.9444 -71.4192 24.2378 106.74 42.2701 TIMING: 147400 CPU: 446.51, 0.00295919/step Wall: 446.51, 0.00295919/step, 0.289836 hours remaining, 206.746094 MB of memory in use. ENERGY: 147400 739.5746 2020.7149 2002.0189 110.0378 -206278.5705 17628.1197 112.8486 0.0000 34179.7596 -149485.4963 298.5003 -183665.2560 -149389.6561 297.3474 33.6080 65.3890 556051.4219 -14.4725 -14.1606 PRESSURE: 147440 -146.697 -47.5462 -166.972 25.6477 37.1125 30.8986 -67.7725 234.101 106.546 GPRESSURE: 147440 -125.051 7.66182 -166.147 -62.6811 39.0656 -39.4136 -101.408 283.182 169.918 PRESSAVG: 147440 -155.21 1.90986 -187.61 82.491 -12.5603 -77.0475 -54.5828 142.694 80.5133 GPRESSAVG: 147440 -148.973 3.34634 -180.482 76.212 -22.3523 -75.3469 -56.6329 146.248 82.9567 TIMING: 147440 CPU: 446.626, 0.00290559/step Wall: 446.626, 0.00290559/step, 0.284554 hours remaining, 206.746094 MB of memory in use. ENERGY: 147440 714.9620 2030.6160 1949.6322 100.2757 -206378.9226 17767.9703 118.9342 0.0000 34104.2501 -149592.2821 297.8409 -183696.5321 -149491.4420 297.9878 -1.0126 27.9775 555575.0154 -29.0856 -29.4562 PRESSURE: 147480 -209.861 -36.3872 -46.6662 8.39871 -110.728 -77.0288 16.0445 28.2058 -323.291 GPRESSURE: 147480 -122.752 6.73693 46.1757 -61.2337 -148.376 -58.5297 52.13 1.0426 -281.083 PRESSAVG: 147480 -165.51 -104.358 -49.3419 -34.3021 -22.1889 -2.4874 25.3115 158.876 23.8984 GPRESSAVG: 147480 -169.076 -115.905 -53.7523 -23.9611 -18.9044 -3.86634 19.6917 158.035 23.824 TIMING: 147480 CPU: 446.742, 0.00290328/step Wall: 446.742, 0.00290328/step, 0.284295 hours remaining, 206.746094 MB of memory in use. ENERGY: 147480 739.7260 2040.3822 1983.2119 120.7908 -206525.4148 17721.3006 112.9709 0.0000 34084.3699 -149722.6624 297.6673 -183807.0323 -149637.2183 298.5015 -214.6268 -184.0702 556233.3948 -54.6003 -54.7190 PRESSURE: 147520 120.365 -174.418 44.0555 -193.346 -173.525 20.2186 6.87217 30.3315 107.867 GPRESSURE: 147520 193.708 -138.154 49.8414 -232.823 -119.078 71.446 14.3301 32.895 78.6406 PRESSAVG: 147520 27.025 32.4307 -17.1707 49.0823 18.5514 14.6065 -9.05838 62.2954 -88.5977 GPRESSAVG: 147520 26.5048 32.9359 -21.2435 50.8082 23.4804 20.677 -8.92027 60.7631 -92.1442 TIMING: 147520 CPU: 446.858, 0.00291283/step Wall: 446.858, 0.00291283/step, 0.285199 hours remaining, 206.746094 MB of memory in use. ENERGY: 147520 710.4242 2042.3892 1982.4616 111.1374 -206664.6580 17866.9657 112.7080 0.0000 34120.5892 -149717.9827 297.9836 -183838.5719 -149616.1272 297.3876 18.2358 51.0902 555966.2837 -14.3404 -14.0530 PRESSURE: 147560 -95.9319 191.671 158.29 51.0168 -310.709 -159.628 59.6791 -171.228 -128.776 GPRESSURE: 147560 -80.8107 184.061 207.209 41.2224 -257.395 -179.148 136.943 -149.059 -100.39 PRESSAVG: 147560 9.90376 -78.4489 194.913 -164.111 -71.5565 -86.5061 124.661 -71.8952 76.4509 GPRESSAVG: 147560 12.6011 -76.4835 193.214 -162.576 -74.27 -98.175 129.18 -74.6749 77.4618 TIMING: 147560 CPU: 446.975, 0.00291353/step Wall: 446.975, 0.00291353/step, 0.285235 hours remaining, 206.746094 MB of memory in use. ENERGY: 147560 716.8088 2112.1505 1953.5529 119.5188 -206302.0551 17691.0000 110.0429 0.0000 33928.2656 -149670.7156 296.3040 -183598.9812 -149579.3812 297.5012 -178.4723 -146.1985 556755.3906 4.9327 5.2643 PRESSURE: 147600 -222.169 235.046 63.0024 61.4324 -233.471 139.692 6.41647 32.982 13.8432 GPRESSURE: 147600 -174.583 244.822 77.8938 -10.0165 -221.256 229.378 45.8165 6.9251 45.856 PRESSAVG: 147600 -97.4738 125.793 28.3066 -37.2784 15.4909 113.199 -61.9168 53.3343 -1.56027 GPRESSAVG: 147600 -97.7502 128.258 32.8812 -43.9737 15.547 117.356 -58.4335 59.5581 -1.72473 TIMING: 147600 CPU: 447.092, 0.00291459/step Wall: 447.092, 0.00291459/step, 0.285306 hours remaining, 206.746094 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: 147600 760.3638 2064.6970 2005.7255 104.3153 -206591.4119 17635.6658 112.1024 0.0000 34245.3435 -149663.1987 299.0731 -183908.5422 -149566.9073 297.8361 -147.2655 -116.6609 556096.3745 -27.8477 -27.9760 PRESSURE: 147640 -9.12033 44.1918 -102.356 -75.1644 -107.92 80.6613 -141.541 97.3267 -252.43 GPRESSURE: 147640 56.9808 57.6633 -94.4094 -67.0872 -107.151 191.383 -87.528 3.60203 -213.315 PRESSAVG: 147640 60.6228 185.102 52.2926 36.5995 -102.186 101.003 10.663 38.12 37.4724 GPRESSAVG: 147640 55.7729 194.791 50.2549 28.6207 -102.023 113.836 9.37945 29.1914 42.0342 TIMING: 147640 CPU: 447.207, 0.00289624/step Wall: 447.207, 0.00289624/step, 0.283478 hours remaining, 206.746094 MB of memory in use. ENERGY: 147640 718.2153 2049.1200 1999.9136 114.3322 -206328.6391 17706.4970 112.9926 0.0000 33992.5194 -149635.0489 296.8651 -183627.5683 -149535.2365 298.3930 -123.1566 -87.8284 556062.7736 -1.3636 -1.4053 PRESSURE: 147680 -192.485 182.625 48.0395 145.761 12.0833 -92.8872 27.7492 36.6174 -242.919 GPRESSURE: 147680 -197.214 121.305 55.8981 192.1 75.849 -65.6553 -1.74773 56.2196 -184.504 PRESSAVG: 147680 31.9233 44.4697 49.6176 -33.9323 -36.4345 -103.037 19.2194 -26.33 -5.93239 GPRESSAVG: 147680 33.329 43.2844 51.0064 -33.7358 -30.9112 -125.094 16.0329 -14.8051 -12.169 TIMING: 147680 CPU: 447.324, 0.00290475/step Wall: 447.324, 0.00290475/step, 0.284278 hours remaining, 206.746094 MB of memory in use. ENERGY: 147680 744.7423 2028.4026 1977.7856 104.7501 -206289.8503 17632.4803 115.0253 0.0000 34036.4230 -149650.2412 297.2485 -183686.6642 -149556.6697 297.7874 -141.1067 -101.9561 555940.3564 -3.4812 -3.2504 PRESSURE: 147720 -79.6865 -27.6349 -67.1619 -2.14247 5.50026 -453.314 -97.4779 -230.309 -63.7753 GPRESSURE: 147720 -82.9545 -79.2755 -62.6864 135.167 7.5993 -450.131 -157.589 -250.385 28.5179 PRESSAVG: 147720 1.21453 158.347 49.0431 164.641 18.0981 -127.244 30.8301 63.4105 7.794 GPRESSAVG: 147720 3.72964 152.587 50.1101 176.934 13.2913 -115.439 31.8319 48.2789 8.5281 TIMING: 147720 CPU: 447.44, 0.00291285/step Wall: 447.44, 0.00291285/step, 0.285039 hours remaining, 206.746094 MB of memory in use. ENERGY: 147720 729.3064 2100.1309 1983.1841 111.8163 -206270.1580 17723.8845 114.1447 0.0000 33917.6676 -149590.0236 296.2114 -183507.6911 -149493.4754 297.8603 -45.9872 -15.6124 555886.8245 9.0355 8.5164 PRESSURE: 147760 -14.3372 104.528 -28.7963 108.038 -183.524 -168.039 -35.4916 113.75 228.488 GPRESSURE: 147760 19.0692 35.9605 11.3756 132.584 -143.057 -148.621 -137.063 94.0543 253.927 PRESSAVG: 147760 -127.76 18.1885 -12.6662 38.6269 -10.1496 -264.951 -33.1991 -13.6162 119.64 GPRESSAVG: 147760 -135.283 15.0648 -14.2623 23.4828 -5.97283 -272.133 -34.3221 -6.59941 123.803 TIMING: 147760 CPU: 447.557, 0.00291164/step Wall: 447.557, 0.00291164/step, 0.284888 hours remaining, 206.746094 MB of memory in use. ENERGY: 147760 697.4207 2072.5082 1995.9209 111.5232 -206501.8298 17797.2276 117.0718 0.0000 33938.1782 -149771.9793 296.3906 -183710.1574 -149679.9823 296.8941 10.2089 43.3130 556165.7381 -6.0899 -5.8176 PRESSURE: 147800 -91.8801 51.589 -64.4798 30.4165 41.7209 -88.1238 -12.9401 40.2227 140 GPRESSURE: 147800 1.40265 66.4776 16.2807 5.42706 73.8715 -117.415 -29.7856 21.4397 130.431 PRESSAVG: 147800 -69.7967 25.1657 72.6713 3.83134 76.294 -203.174 106.536 13.7998 -59.4293 GPRESSAVG: 147800 -66.1024 28.7147 73.5902 22.9741 70.7919 -195.245 102.41 17.8412 -57.4741 TIMING: 147800 CPU: 447.673, 0.00290004/step Wall: 447.673, 0.00290004/step, 0.28372 hours remaining, 206.746094 MB of memory in use. ENERGY: 147800 719.4819 2109.3533 1987.3420 117.6708 -206592.5382 17900.6130 105.1395 0.0000 33931.0673 -149721.8704 296.3285 -183652.9377 -149625.0762 296.3379 29.9468 68.5685 555581.2412 -17.6440 -17.5949 PRESSURE: 147840 168.229 -43.1194 44.8147 -52.8584 -3.55685 82.2132 85.3762 80.3129 387.058 GPRESSURE: 147840 254.281 -91.7697 -25.5051 27.459 -14.8678 3.45232 168.774 91.7455 412.371 PRESSAVG: 147840 -123.588 -13.7026 8.67544 -24.2436 -2.79126 4.08775 52.4951 52.384 116.382 GPRESSAVG: 147840 -119.96 -11.8541 9.66039 -39.3656 -6.63726 1.19472 49.0028 57.1553 117.534 TIMING: 147840 CPU: 447.788, 0.00288248/step Wall: 447.788, 0.00288248/step, 0.281971 hours remaining, 206.746094 MB of memory in use. ENERGY: 147840 699.1020 2060.1962 1986.4886 117.7783 -207005.1791 18129.1283 107.8161 0.0000 34152.6078 -149752.0619 298.2632 -183904.6696 -149653.3021 297.2748 183.9101 217.2612 554302.2534 -3.3326 -3.0210 PRESSURE: 147880 81.9936 -54.0965 30.3309 -10.5745 -107.195 -174.434 19.6108 -167.437 152.284 GPRESSURE: 147880 146.473 -19.5213 23.1281 29.9694 -64.1465 -196.307 -100.185 -186.384 165.78 PRESSAVG: 147880 185.871 -13.6226 29.3673 12.4981 -32.3926 -34.0559 38.3455 -31.6735 26.2293 GPRESSAVG: 147880 186.771 -14.4152 31.0634 18.1591 -31.1939 -40.333 45.6974 -29.5475 24.124 TIMING: 147880 CPU: 447.904, 0.00291574/step Wall: 447.904, 0.00291574/step, 0.285192 hours remaining, 206.746094 MB of memory in use. ENERGY: 147880 739.1823 2048.4996 1994.6482 117.7553 -206717.2904 17898.5970 109.5294 0.0000 34020.5673 -149788.5113 297.1101 -183809.0785 -149684.3838 297.7483 42.3608 82.7022 554691.3086 59.9024 59.9005 PRESSURE: 147920 -99.0559 55.4203 -110.531 49.8075 0.989473 -187.145 -77.1064 -180.7 -212.467 GPRESSURE: 147920 -117.306 29.6703 -111.306 17.7622 81.4131 -47.0202 -40.883 -245.85 -173.361 PRESSAVG: 147920 33.6365 35.6625 -136.56 56.0834 -92.7747 -116.017 -126.126 -120.781 86.4832 GPRESSAVG: 147920 32.5189 34.006 -142.77 61.4564 -91.7846 -107.824 -119.11 -125.614 87.9657 TIMING: 147920 CPU: 448.022, 0.00295006/step Wall: 448.022, 0.00295006/step, 0.288516 hours remaining, 206.746094 MB of memory in use. ENERGY: 147920 684.1231 2074.4640 2011.8272 107.0328 -206811.4945 17892.2811 123.4281 0.0000 34133.0362 -149785.3019 298.0923 -183918.3381 -149692.6316 297.4097 -103.5113 -69.7512 555078.1939 9.1150 9.5667 PRESSURE: 147960 -24.5736 -89.9583 33.588 -110.723 209.651 -59.0821 -19.8712 24.0562 -224.955 GPRESSURE: 147960 -6.77028 -24.5346 16.075 -48.1343 204.79 -30.542 -5.13012 5.68882 -131.683 PRESSAVG: 147960 119.13 -5.56503 9.16796 -25.357 115.179 -125.988 -4.01238 -75.6987 -47.2933 GPRESSAVG: 147960 120.067 -7.81602 4.89148 -26.7773 117.822 -138.524 -4.7023 -66.2357 -50.5506 TIMING: 147960 CPU: 448.14, 0.00294202/step Wall: 448.14, 0.00294202/step, 0.287696 hours remaining, 206.746094 MB of memory in use. ENERGY: 147960 693.5840 2153.7466 1994.4148 108.8426 -207082.8465 18035.1095 124.6688 0.0000 34140.0160 -149832.4642 298.1533 -183972.4802 -149733.2309 298.7122 -13.2922 22.1125 554955.6702 62.3384 62.4461 PRESSURE: 148000 18.8578 27.255 -17.883 40.4152 -54.9289 -259.708 -58.7644 -144.342 84.0445 GPRESSURE: 148000 83.4357 26.113 -21.902 34.3662 -30.5128 -300.149 -131.706 -150.333 90.8901 PRESSAVG: 148000 -33.3257 -65.4465 73.1625 -77.4699 88.0046 -181.004 29.5355 -66.0614 7.98662 GPRESSAVG: 148000 -30.8957 -63.5813 72.3828 -77.9987 88.7259 -169.386 35.7492 -73.7472 4.52678 TIMING: 148000 CPU: 448.257, 0.00292601/step Wall: 448.257, 0.00292601/step, 0.286099 hours remaining, 206.746094 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: 148000 723.3998 2070.4223 1977.8811 120.2884 -206846.4401 17950.3777 118.3899 0.0000 34029.2963 -149856.3846 297.1863 -183885.6809 -149761.1783 297.7353 15.9911 47.9376 555027.2794 20.8885 20.7856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 148000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 148000 WRITING COORDINATES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 148000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 148040 -253.609 52.9912 52.4868 58.3198 -64.5416 -203.935 37.1647 -125.034 -218.719 GPRESSURE: 148040 -239.057 92.5644 110.411 -34.2732 -65.3488 -216.147 -14.6907 -188.272 -133.531 PRESSAVG: 148040 -168.589 -37.2954 42.78 -27.7587 -22.155 -220.963 30.0641 -116.154 86.7358 GPRESSAVG: 148040 -168.495 -34.9165 44.4257 -30.7861 -27.2355 -219.389 23.8377 -123.554 91.2278 TIMING: 148040 CPU: 448.438, 0.00452683/step Wall: 448.438, 0.00452682/step, 0.442572 hours remaining, 206.871094 MB of memory in use. ENERGY: 148040 728.8523 2101.3637 2003.4739 109.4559 -206502.3453 17554.7314 104.2846 0.0000 34110.4036 -149789.7799 297.8946 -183900.1835 -149693.2122 297.7928 -178.9565 -145.9791 555635.7737 -34.6693 -34.8343 PRESSURE: 148080 -39.1701 -125.217 7.15037 -129.003 145.754 -132.431 -32.3896 -147.023 112.392 GPRESSURE: 148080 32.3642 -79.0481 57.6229 -84.0187 179.977 -148.461 -2.19822 -124.052 102.983 PRESSAVG: 148080 -10.9225 -82.018 72.1621 -71.8284 -46.2834 -96.7104 28.9348 -80.8473 24.9848 GPRESSAVG: 148080 -14.4238 -81.9883 85.6585 -59.674 -39.6683 -97.3347 19.4268 -73.5865 22.4997 TIMING: 148080 CPU: 448.554, 0.00289962/step Wall: 448.554, 0.00289962/step, 0.283454 hours remaining, 206.871094 MB of memory in use. ENERGY: 148080 712.5347 2073.9965 1982.6701 102.4176 -206652.4942 17836.4653 111.3689 0.0000 34083.9351 -149749.1061 297.6635 -183833.0412 -149653.0162 296.7861 72.9920 105.1080 555361.9243 -10.7403 -10.5308 PRESSURE: 148120 -113.138 -185.76 -92.5534 -193.306 215.342 -4.67156 -65.0423 -73.4158 248.504 GPRESSURE: 148120 -62.2276 -212.111 -61.5605 -225.547 245.386 -23.3398 -32.6552 2.55746 261.25 PRESSAVG: 148120 -107.809 -27.7977 -39.9742 -39.0468 136.613 38.0004 -42.0265 -21.001 127.459 GPRESSAVG: 148120 -105.963 -29.5307 -48.0612 -40.793 128.864 36.8804 -36.8002 -21.6339 132.98 TIMING: 148120 CPU: 448.671, 0.00290717/step Wall: 448.671, 0.00290717/step, 0.284159 hours remaining, 206.871094 MB of memory in use. ENERGY: 148120 754.4736 2044.0541 1985.5419 120.8000 -206903.5799 18155.8684 112.9898 0.0000 34127.3196 -149602.5326 298.0424 -183729.8522 -149512.6854 297.8829 116.9027 148.1360 556003.1144 52.0874 51.9602 PRESSURE: 148160 139.669 9.03378 -220.62 43.2249 -345.146 100.731 -155.052 50.8924 -182.577 GPRESSURE: 148160 137.107 8.44419 -175.058 103.93 -321.685 69.6608 -229.9 104.361 -114.11 PRESSAVG: 148160 11.2442 -56.7325 -105.611 -41.3368 -30.3573 98.1681 -61.2843 39.1216 -67.1395 GPRESSAVG: 148160 6.0077 -46.3489 -106.474 -62.4036 -25.703 97.5347 -69.4665 37.3881 -65.2451 TIMING: 148160 CPU: 448.787, 0.00290274/step Wall: 448.787, 0.00290274/step, 0.283695 hours remaining, 206.871094 MB of memory in use. ENERGY: 148160 705.4917 2076.0571 2022.1149 122.1574 -206587.2678 17772.8767 121.4646 0.0000 34207.4807 -149559.6247 298.7424 -183767.1054 -149463.2565 297.9259 -129.3511 -99.5626 556568.1239 -28.7509 -28.3135 PRESSURE: 148200 -244.309 90.6316 53.6126 107.923 -89.0225 221.658 151.388 230.883 7.07679 GPRESSURE: 148200 -167.127 76.399 111.374 99.9358 -64.4503 254.372 188.153 218.773 18.1574 PRESSAVG: 148200 90.3995 37.6527 -53.3765 66.233 -170.413 91.9318 30.0155 88.2923 67.9743 GPRESSAVG: 148200 98.9596 27.057 -52.8096 76.6207 -171.019 82.666 38.226 86.6788 59.2112 TIMING: 148200 CPU: 448.903, 0.00292122/step Wall: 448.903, 0.00292122/step, 0.285468 hours remaining, 206.871094 MB of memory in use. ENERGY: 148200 765.2440 2048.1286 2003.9994 116.7490 -206381.5111 17811.4853 115.6478 0.0000 33961.8056 -149558.4513 296.5969 -183520.2569 -149464.4373 297.4794 -108.7516 -71.1401 556059.0086 -4.0132 -4.2827 PRESSURE: 148240 -36.4944 10.3401 -173.074 -17.3707 -154.604 275.706 -93.8412 195.586 1.5291 GPRESSURE: 148240 -25.8803 -25.3061 -175.898 75.1393 -148.865 305.981 -22.1754 210.31 86.3513 PRESSAVG: 148240 -70.337 87.184 32.9355 81.9079 -57.9556 135.335 131.944 89.3407 67.5717 GPRESSAVG: 148240 -73.5321 90.2944 34.1584 74.3797 -59.2984 144.497 135.964 86.6173 73.4714 TIMING: 148240 CPU: 449.019, 0.00288793/step Wall: 449.019, 0.00288793/step, 0.282182 hours remaining, 206.871094 MB of memory in use. ENERGY: 148240 691.1902 2050.5476 1984.6128 122.4611 -206370.4159 17574.5686 115.6589 0.0000 34226.0491 -149605.3276 298.9046 -183831.3768 -149513.6539 297.1613 -63.1896 -29.4647 555717.3059 -20.2403 -19.7864 PRESSURE: 148280 0.466461 0.125923 100.583 15.6997 -138.83 8.02828 68.1288 -2.12876 -181.683 GPRESSURE: 148280 20.7556 -1.4371 117.157 102.917 -86.0908 -17.7663 140.894 71.6568 -148.111 PRESSAVG: 148280 -147.931 -1.9495 69.1426 -16.0395 -79.5656 134.054 89.9484 72.9855 122.402 GPRESSAVG: 148280 -143.583 -1.24196 65.6907 -7.51982 -78.1474 142.241 95.5782 74.9285 116.375 TIMING: 148280 CPU: 449.135, 0.00290506/step Wall: 449.135, 0.00290506/step, 0.283825 hours remaining, 206.871094 MB of memory in use. ENERGY: 148280 737.8283 2054.7129 1968.4449 112.8530 -206340.1177 17676.5805 118.9919 0.0000 34063.6599 -149607.0463 297.4864 -183670.7062 -149512.5171 297.1939 -106.6822 -71.1486 555812.8776 -35.0314 -35.1183 LDB: ============= START OF LOAD BALANCING ============== 452.544 LDB: ============== END OF LOAD BALANCING =============== 452.544 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 452.546 PRESSURE: 148320 -319.752 121.513 158.338 211.812 -193.853 -15.4541 44.5358 84.6524 7.31312 GPRESSURE: 148320 -313.229 -3.79647 152.315 238.128 -148.931 -39.0448 160.474 63.9235 65.596 PRESSAVG: 148320 -19.9705 -65.6283 157.04 -2.16849 8.92983 47.4444 74.5277 94.4419 196.236 GPRESSAVG: 148320 -24.7259 -69.8568 155.596 1.83996 12.074 42.5326 68.1954 91.9873 199.616 TIMING: 148320 CPU: 449.252, 0.00293179/step Wall: 449.252, 0.0029318/step, 0.286404 hours remaining, 204.691406 MB of memory in use. ENERGY: 148320 752.9511 2038.4775 1988.3967 114.2269 -206485.1524 17662.6041 117.4051 0.0000 34180.0832 -149631.0079 298.5032 -183811.0911 -149536.5090 297.9318 -168.7641 -132.1881 555660.0479 61.7317 62.3212 PRESSURE: 148360 -129.109 3.37591 222.352 130.787 127.228 -77.778 117.879 25.1823 164.569 GPRESSURE: 148360 -83.0347 76.9702 318.35 79.2536 133.619 -73.3543 19.369 -30.1282 224.225 PRESSAVG: 148360 -65.2565 13.0998 240.837 129.656 8.14497 -131.447 127.765 -24.0809 70.2904 GPRESSAVG: 148360 -68.5705 17.7959 253.225 123.611 10.2891 -140.071 125.525 -20.8872 71.3127 TIMING: 148360 CPU: 449.369, 0.00290993/step Wall: 449.369, 0.00290993/step, 0.284236 hours remaining, 204.691406 MB of memory in use. ENERGY: 148360 723.3648 2089.3280 1983.8752 100.3704 -206582.8212 17920.9696 116.7496 0.0000 34105.3609 -149542.8027 297.8506 -183648.1636 -149453.6619 297.8658 54.2296 91.6030 554815.1605 4.3930 4.3438 LDB: ============= START OF LOAD BALANCING ============== 452.836 LDB: Largest compute 4827 load 0.029211 is 24.8% of average load 0.117550 LDB: Average compute 0.001717 is 1.5% of average load 0.117550 LDB: TIME 452.839 LOAD: AVG 0.11755 MAX 0.160606 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.691 MB LDB: TIME 452.839 LOAD: AVG 0.11755 MAX 0.160606 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.691 MB LDB: TIME 452.839 LOAD: AVG 0.11755 MAX 0.160606 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 452.841 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 452.845 PRESSURE: 148400 -156.948 -29.4761 272.99 14.0831 -224.866 -88.2399 209.384 15.4873 -118.443 GPRESSURE: 148400 -169.662 19.139 355.465 -13.7594 -166.689 -79.6864 143.968 23.1862 -49.5879 PRESSAVG: 148400 -73.0596 21.6811 250.548 99.2675 22.98 -144.191 159.209 -32.7528 97.3028 GPRESSAVG: 148400 -70.6991 21.8195 247.307 103.722 21.1137 -130.441 150.307 -34.5688 97.3851 TIMING: 148400 CPU: 449.494, 0.00312286/step Wall: 449.494, 0.00312286/step, 0.304999 hours remaining, 205.460938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 148400 680.6705 2145.2885 1996.2157 126.5315 -206157.9613 17436.8823 127.1159 0.0000 34108.7197 -149536.5373 297.8799 -183645.2571 -149441.7425 298.5208 -166.7525 -128.6462 554746.7866 15.7411 15.9332 PRESSURE: 148440 80.9714 122.417 113.261 110.311 -184.568 -135.854 163.585 -56.2843 31.8852 GPRESSURE: 148440 204.212 136.677 75.0633 137.792 -218.451 -127.689 212.678 -59.6182 59.2186 PRESSAVG: 148440 -37.7219 25.1256 4.43967 52.5747 -84.0785 -85.1777 -6.88382 -8.14172 -16.8045 GPRESSAVG: 148440 -35.2191 27.7777 4.51708 51.8008 -87.4957 -80.3394 -2.16469 -7.88415 -15.3301 TIMING: 148440 CPU: 449.61, 0.00290736/step Wall: 449.61, 0.00290736/step, 0.28392 hours remaining, 205.664062 MB of memory in use. ENERGY: 148440 725.3651 2069.3254 1981.6429 109.4897 -206350.0551 17639.9901 130.4924 0.0000 34097.2420 -149596.5074 297.7797 -183693.7494 -149498.5413 298.1835 -23.9039 14.9933 554724.0142 -46.2016 -46.0149 PRESSURE: 148480 200.761 -6.8521 -110.301 -7.55944 -107.271 -144.163 22.8385 -49.2271 -121.481 GPRESSURE: 148480 180.396 26.1562 -122.348 1.00754 9.77279 -107.083 49.5067 -84.3921 -103.774 PRESSAVG: 148480 149.087 58.3621 -62.7249 42.3523 -38.4355 -117.007 40.5522 -32.7559 -76.623 GPRESSAVG: 148480 146.532 57.189 -64.9692 43.9289 -34.5481 -126.132 39.1478 -31.2209 -77.8561 TIMING: 148480 CPU: 449.726, 0.00290925/step Wall: 449.726, 0.00290925/step, 0.284072 hours remaining, 205.664062 MB of memory in use. ENERGY: 148480 698.0839 2049.4219 1977.4543 111.0350 -206231.9279 17637.3750 111.4616 0.0000 34060.9107 -149586.1853 297.4624 -183647.0961 -149493.0620 297.7627 -9.3302 28.7982 555146.9454 11.3427 11.3758 PRESSURE: 148520 169.941 -134.373 -80.7494 -86.5185 80.3813 33.568 68.7045 137.958 99.3949 GPRESSURE: 148520 241.729 -92.5657 -17.4939 6.22228 78.5099 70.2206 19.1198 136.572 116.45 PRESSAVG: 148520 -16.9157 -1.34289 -103.169 23.9847 -5.97153 -45.4715 44.1372 46.257 -10.2495 GPRESSAVG: 148520 -16.0579 2.2606 -108.635 19.049 -7.40711 -37.6396 45.4487 38.6762 -10.7813 TIMING: 148520 CPU: 449.843, 0.00291831/step Wall: 449.843, 0.00291831/step, 0.284924 hours remaining, 205.664062 MB of memory in use. ENERGY: 148520 702.0977 2041.3144 1977.3877 115.8297 -206564.9295 17842.8065 103.2365 0.0000 34183.5165 -149598.7404 298.5332 -183782.2570 -149505.3345 298.3396 116.5723 145.5630 555324.5706 -11.0456 -11.4154 PRESSURE: 148560 -158.171 187.358 -93.6285 228.101 18.3042 -71.4276 15.1966 93.4789 67.5829 GPRESSURE: 148560 -128.334 208.098 -26.7814 242.154 68.4138 -47.3726 34.772 0.371833 83.8411 PRESSAVG: 148560 142.657 -23.6933 -97.1503 34.2504 44.0721 39.1981 34.5188 189.447 -81.9639 GPRESSAVG: 148560 145.029 -26.9417 -94.2423 27.7993 39.4455 33.5172 36.509 186.811 -77.3912 TIMING: 148560 CPU: 449.959, 0.00290143/step Wall: 449.959, 0.00290143/step, 0.283244 hours remaining, 205.664062 MB of memory in use. ENERGY: 148560 745.6674 2022.4951 1984.3668 103.9099 -206354.9573 17794.5467 118.2756 0.0000 33966.2856 -149619.4100 296.6360 -183585.6956 -149519.7667 297.6168 -24.0947 7.9737 555985.5510 34.9218 35.6944 PRESSURE: 148600 -149.784 134.759 -27.5278 157.569 227.291 -114.001 12.6892 48.5778 -4.31247 GPRESSURE: 148600 -97.0506 122.782 32.9489 168.62 243.485 -91.7969 19.8164 69.4588 23.5514 PRESSAVG: 148600 7.71281 20.0719 -56.2714 46.5251 43.165 -147.31 16.9407 6.86361 -56.0869 GPRESSAVG: 148600 0.74186 11.9186 -53.2963 60.4232 47.3083 -156.306 19.0572 14.5533 -54.533 TIMING: 148600 CPU: 450.074, 0.00288085/step Wall: 450.074, 0.00288085/step, 0.281203 hours remaining, 205.664062 MB of memory in use. ENERGY: 148600 713.1719 2106.6283 1983.9552 113.8706 -206642.0894 18031.4752 127.7359 0.0000 34042.0894 -149523.1629 297.2980 -183565.2524 -149424.8184 298.0473 24.3981 56.6618 555963.1693 -1.7364 -2.1609 PRESSURE: 148640 238.522 -143.951 102.5 -109.936 -63.0801 -113.882 99.0324 10.0519 143.141 GPRESSURE: 148640 299.26 -83.298 203.156 -72.6814 30.1665 -71.0643 110.375 61.5878 94.8624 PRESSAVG: 148640 40.284 37.7147 -27.3427 63.5653 40.4452 -44.0501 -6.18481 109.688 -159.48 GPRESSAVG: 148640 44.1041 42.9199 -30.1208 56.6835 39.4388 -47.6667 -6.28865 118.29 -162.812 TIMING: 148640 CPU: 450.191, 0.00290826/step Wall: 450.191, 0.00290827/step, 0.283847 hours remaining, 205.664062 MB of memory in use. ENERGY: 148640 724.0674 2049.8505 1985.5078 118.4203 -206613.3663 18117.5261 121.0415 0.0000 34008.4427 -149488.5100 297.0042 -183496.9527 -149393.3408 298.6000 106.1944 141.4297 555994.7433 -26.2503 -26.4229 PRESSURE: 148680 7.46193 257.65 -120.433 355.975 176.317 -98.517 -149.309 -26.6693 291.718 GPRESSURE: 148680 90.4654 139.885 -106.501 388.765 193.742 -65.1381 -118.163 10.894 281.152 PRESSAVG: 148680 25.5761 -15.3545 38.8427 53.5441 64.0095 10.6941 11.3256 101.493 1.26436 GPRESSAVG: 148680 30.0901 -16.0398 45.6402 54.5199 66.8332 27.9503 6.61638 84.2842 -5.62323 TIMING: 148680 CPU: 450.308, 0.00292396/step Wall: 450.308, 0.00292396/step, 0.285346 hours remaining, 205.664062 MB of memory in use. ENERGY: 148680 702.3373 2045.5610 1961.5909 120.2901 -206735.4799 18056.1548 109.2348 0.0000 34142.7188 -149597.5922 298.1769 -183740.3110 -149502.7154 297.8687 158.4989 188.4530 555604.6994 30.2833 30.4334 PRESSURE: 148720 -58.8839 -106.805 75.4425 -63.4026 -508.393 -215.265 130.916 -193.048 -126.678 GPRESSURE: 148720 -67.146 -142.609 87.0912 -90.0945 -464.387 -210.077 109.148 -147.069 -49.2589 PRESSAVG: 148720 -58.445 -50.528 2.92451 8.88029 -142.236 -95.6896 17.3153 -63.6814 151.788 GPRESSAVG: 148720 -54.5889 -44.7205 -1.22692 9.02572 -151.917 -105.901 12.9157 -51.6266 158.584 TIMING: 148720 CPU: 450.425, 0.00293075/step Wall: 450.425, 0.00293075/step, 0.285976 hours remaining, 205.664062 MB of memory in use. ENERGY: 148720 735.4398 2077.1023 1983.5326 120.1396 -206292.9446 17595.7096 117.3008 0.0000 34079.0722 -149584.6477 297.6210 -183663.7199 -149484.3061 297.0564 -231.3185 -193.5972 556380.3543 -16.2975 -15.9740 PRESSURE: 148760 -28.3913 165.57 -304.776 192.969 -84.6214 -115.488 -164.943 -33.3129 81.5755 GPRESSURE: 148760 2.71795 142.53 -301.968 162.601 -70.4605 -75.5397 -113.179 23.3226 118.127 PRESSAVG: 148760 -18.7305 58.0781 -81.868 92.3614 -16.5319 10.7031 13.1212 59.9942 110.519 GPRESSAVG: 148760 -23.1746 50.9814 -82.6293 90.1578 -14.2593 10.1574 13.6678 52.3722 111.865 TIMING: 148760 CPU: 450.54, 0.00287693/step Wall: 450.54, 0.00287693/step, 0.280692 hours remaining, 205.664062 MB of memory in use. ENERGY: 148760 708.2069 2055.4910 1990.2033 114.1059 -206066.9709 17584.0221 112.6638 0.0000 33903.8930 -149598.3848 296.0911 -183502.2778 -149497.0311 296.5895 -10.4790 16.7948 555704.6550 25.0855 24.8105 PRESSURE: 148800 -3.19257 120.587 -136.065 148.061 -146.149 -104.817 26.414 27.2506 -463.912 GPRESSURE: 148800 -51.2353 151.866 -217.184 94.7731 -106.818 -186.735 74.3118 40.7867 -342.227 PRESSAVG: 148800 -115.007 -28.4869 -138.582 6.33406 -128.639 -124.409 28.6027 -11.8539 155.824 GPRESSAVG: 148800 -118.714 -34.0094 -146.965 11.021 -119.06 -119.946 33.4686 -7.18477 151.713 TIMING: 148800 CPU: 450.655, 0.00286451/step Wall: 450.655, 0.00286451/step, 0.279449 hours remaining, 205.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 148800 736.3619 2014.0269 1979.4119 114.3896 -206074.8882 17453.2099 114.2696 0.0000 34104.5808 -149558.6375 297.8438 -183663.2183 -149459.7053 296.5151 -204.4179 -166.7602 556946.0786 -29.2739 -28.6872 PRESSURE: 148840 -119.036 -9.4154 8.73263 -32.9383 -412.576 -47.8995 52.5403 10.1276 194.943 GPRESSURE: 148840 -77.8015 5.54208 -24.2506 -102.457 -372.024 -13.3106 64.0473 -48.8761 233.269 PRESSAVG: 148840 59.4821 80.2328 -5.90272 74.265 -147.43 -111.075 112.268 2.87756 -47.3118 GPRESSAVG: 148840 62.976 89.9102 10.7492 71.706 -152.625 -119.406 104.897 3.95549 -45.1029 TIMING: 148840 CPU: 450.772, 0.00293161/step Wall: 450.772, 0.00293161/step, 0.285962 hours remaining, 205.664062 MB of memory in use. ENERGY: 148840 723.2124 2089.5638 1982.9402 113.0382 -206186.5805 17697.1194 108.7489 0.0000 33943.9404 -149528.0173 296.4409 -183471.9576 -149435.2766 297.1074 -112.2229 -72.1854 556074.3121 -45.0867 -44.9174 PRESSURE: 148880 -143.706 72.1264 -29.6332 20.2974 201.63 23.8642 -78.044 25.447 -308.403 GPRESSURE: 148880 -122.065 137.078 10.3119 -85.9872 231.858 65.9484 -129.662 -10.7072 -246.243 PRESSAVG: 148880 50.2786 -23.8499 71.9241 -61.199 -68.9035 -87.9594 53.8023 -68.8508 -46.7062 GPRESSAVG: 148880 48.1331 -23.2627 56.8422 -70.9109 -73.0154 -83.8039 63.8039 -65.0001 -41.1817 TIMING: 148880 CPU: 450.888, 0.00289206/step Wall: 450.888, 0.00289206/step, 0.282072 hours remaining, 205.664062 MB of memory in use. ENERGY: 148880 718.0115 2066.5901 1962.2085 114.5817 -206487.7511 17918.0935 110.9060 0.0000 34108.0368 -149489.3231 297.8740 -183597.3599 -149395.0453 297.5720 -83.4929 -45.4831 555605.7470 -21.7770 -22.0213 PRESSURE: 148920 211.645 115.153 17.7685 0.159529 65.2868 6.93733 -64.6738 31.5993 41.7847 GPRESSURE: 148920 249.187 185.054 -11.0033 -23.7785 116.145 35.4234 -115.641 -16.1142 59.4156 PRESSAVG: 148920 87.9104 54.7961 66.2733 -26.4362 -26.3897 44.6159 -2.69187 49.433 5.11679 GPRESSAVG: 148920 90.2915 63.0198 70.8288 -18.3922 -26.1734 40.9191 1.11113 52.1559 1.66766 TIMING: 148920 CPU: 451.004, 0.00290919/step Wall: 451.004, 0.00290919/step, 0.283711 hours remaining, 205.664062 MB of memory in use. ENERGY: 148920 690.6750 2044.9704 1978.9709 107.5088 -206736.3012 18064.4744 115.0004 0.0000 34252.5672 -149482.1340 299.1362 -183734.7013 -149390.0274 297.7400 106.2389 141.5826 555667.9443 22.2125 21.9286 PRESSURE: 148960 132.328 231.37 -61.6611 117.106 -91.5966 -39.4312 -50.0321 4.26327 -283.354 GPRESSURE: 148960 154.33 168.987 -13.6734 98.8745 -51.3055 -67.4066 -4.73962 41.9043 -245.045 PRESSAVG: 148960 110.891 92.4506 34.0675 -33.6489 -30.1645 -10.2033 -20.8075 26.8317 -177.091 GPRESSAVG: 148960 110.03 77.8213 39.7802 -25.0292 -27.4069 -8.358 -28.0666 24.362 -178.328 TIMING: 148960 CPU: 451.121, 0.00291923/step Wall: 451.121, 0.00291923/step, 0.284657 hours remaining, 205.664062 MB of memory in use. ENERGY: 148960 719.9705 2075.0136 1974.0959 127.5255 -206505.8770 17814.6936 114.3431 0.0000 34247.2196 -149433.0151 299.0895 -183680.2347 -149331.0431 298.4149 -80.8741 -47.3403 556367.9500 -32.1214 -31.9018 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 149000 WRITING COORDINATES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 149000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 149000 141.092 19.1842 -27.2822 -50.9864 181.099 342.123 4.60083 280.256 -97.6481 GPRESSURE: 149000 262.689 113.335 -81.6646 -54.4179 180.773 360.268 -31.3903 289.118 -118.089 PRESSAVG: 149000 69.4168 106.629 -116.4 17.0877 167.107 80.6085 -77.0812 92.2439 -205.613 GPRESSAVG: 149000 65.5741 111.501 -125.164 20.9436 166.638 87.769 -69.2017 86.4033 -200.771 TIMING: 149000 CPU: 451.256, 0.00338865/step Wall: 451.256, 0.00338865/step, 0.330393 hours remaining, 205.664062 MB of memory in use. ENERGY: 149000 706.3736 2011.8878 1957.2394 99.6919 -206425.7997 17953.4845 108.6786 0.0000 34133.5533 -149454.8907 298.0968 -183588.4440 -149354.2430 298.1025 74.8476 108.4579 556200.0325 10.3035 10.4804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 149000 PRESSURE: 149040 141.747 182.11 -105.492 174.278 -41.5397 174.558 -76.7893 37.6396 -281.315 GPRESSURE: 149040 191.805 130.054 -92.3343 114.989 5.87849 198.28 -46.7271 37.2126 -277.69 PRESSAVG: 149040 96.769 18.9379 -18.2054 -18.7881 102.19 103.375 4.90378 3.63945 -174.922 GPRESSAVG: 149040 99.7753 21.1217 -6.66517 -26.4302 103.795 104.048 -0.837685 6.33892 -179.265 TIMING: 149040 CPU: 451.374, 0.00295157/step Wall: 451.374, 0.00295157/step, 0.287745 hours remaining, 205.664062 MB of memory in use. ENERGY: 149040 746.4865 2050.3566 1976.8763 122.6202 -206369.5742 17857.1223 113.2884 0.0000 34048.9058 -149453.9182 297.3576 -183502.8240 -149360.8895 297.0074 -60.3692 -26.6687 555907.8457 8.0123 8.1016 PRESSURE: 149080 389.456 215.772 -1.70709 247.002 534.262 305.115 12.5183 95.4745 -109.854 GPRESSURE: 149080 427.351 223.32 -101.604 240.337 581.159 262.414 -22.3233 154.392 -86.902 PRESSAVG: 149080 130.672 117.407 -6.68437 128.993 138.835 203.275 16.2521 24.7815 -186.464 GPRESSAVG: 149080 129.44 116.854 -14.9321 128.223 143.896 201.53 19.0115 26.8767 -189.863 TIMING: 149080 CPU: 451.492, 0.00293032/step Wall: 451.492, 0.00293032/step, 0.285641 hours remaining, 205.664062 MB of memory in use. ENERGY: 149080 686.1350 2042.2025 1980.6555 99.0727 -206513.1713 18148.6262 117.9505 0.0000 34054.1999 -149384.3289 297.4038 -183438.5289 -149291.0779 297.7762 271.2879 307.2026 555976.0949 27.6813 27.8243 PRESSURE: 149120 -81.4359 82.4183 -23.6535 128.067 37.0976 31.6357 18.4671 -166.083 -337.205 GPRESSURE: 149120 -33.3202 61.4261 -103.944 60.3253 65.8207 58.9038 79.4486 -131.856 -316.718 PRESSAVG: 149120 55.2938 58.1148 -27.0979 105.55 65.9546 243.657 -3.53569 35.1045 -103.626 GPRESSAVG: 149120 57.0385 61.0483 -29.0679 104.366 60.0985 246.941 -9.93571 31.4024 -100.212 TIMING: 149120 CPU: 451.609, 0.00293784/step Wall: 451.609, 0.00293784/step, 0.286341 hours remaining, 205.664062 MB of memory in use. ENERGY: 149120 739.7316 2074.1548 1966.8450 119.5885 -206468.8613 17983.1586 122.4677 0.0000 34032.9610 -149429.9541 297.2183 -183462.9151 -149334.3454 297.9285 -127.1812 -94.7391 556698.5351 5.8742 5.6416 PRESSURE: 149160 143.543 -188.987 -169.356 -122.704 159.534 191.21 -44.222 92.2814 151.66 GPRESSURE: 149160 122.351 -185.789 -210.958 -131.112 222.145 176.289 -15.3892 99.4143 206.035 PRESSAVG: 149160 34.2193 -69.8818 -52.3561 -14.7331 113.671 196.216 32.4506 50.3621 -95.8612 GPRESSAVG: 149160 29.6123 -71.9465 -38.1453 -19.7521 118.23 191.626 33.0629 52.232 -95.0094 TIMING: 149160 CPU: 451.726, 0.00291909/step Wall: 451.726, 0.00291909/step, 0.284481 hours remaining, 205.664062 MB of memory in use. ENERGY: 149160 743.8835 2096.5872 1965.0288 115.0919 -206752.4172 18288.8868 108.2586 0.0000 33950.1000 -149484.5805 296.4947 -183434.6805 -149392.9389 297.1701 151.5792 183.5103 555582.4931 17.3431 17.6111 PRESSURE: 149200 -64.5539 -46.9853 -9.34664 4.93359 8.66158 110.492 32.86 128.35 -85.3523 GPRESSURE: 149200 -37.7918 -64.5668 79.6153 62.3953 25.5604 63.5295 -80.472 168.539 -26.9915 PRESSAVG: 149200 75.7627 1.58084 -38.2197 64.1608 36.3356 3.56789 54.2667 -38.2691 76.5325 GPRESSAVG: 149200 79.0723 0.384936 -46.7165 69.7357 29.3832 3.65662 54.8386 -43.7603 79.8532 TIMING: 149200 CPU: 451.843, 0.00293209/step Wall: 451.843, 0.00293209/step, 0.285716 hours remaining, 205.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 149200 704.9426 2099.0682 1989.1531 102.2847 -206293.0537 17870.3361 110.2893 0.0000 34075.7002 -149341.2795 297.5916 -183416.9797 -149241.0705 298.5929 -47.0815 -13.0743 556502.1702 62.8769 62.7695 PRESSURE: 149240 65.8495 24.4931 54.7616 135.83 -19.7766 -58.9364 4.4267 62.4879 77.7993 GPRESSURE: 149240 132.645 16.5381 98.4204 158.617 21.473 -49.1736 41.2546 84.8447 85.3205 PRESSAVG: 149240 42.9486 -28.1133 48.3132 50.9337 -84.1334 -22.678 42.36 61.2074 -90.3797 GPRESSAVG: 149240 49.3453 -30.5299 46.0911 52.1501 -80.0244 -20.6226 47.9849 73.8145 -101.01 TIMING: 149240 CPU: 451.961, 0.00294615/step Wall: 451.961, 0.00294614/step, 0.287053 hours remaining, 205.664062 MB of memory in use. ENERGY: 149240 703.4161 2060.2474 1992.4414 116.7716 -206583.9887 18012.8519 116.3451 0.0000 34211.3252 -149370.5899 298.7760 -183581.9151 -149279.3563 298.7218 41.2907 79.8128 555335.2727 -43.8548 -43.8965 PRESSURE: 149280 150.483 -130.451 -55.7185 -52.6005 97.9587 -108.545 -104.917 7.1053 -74.8304 GPRESSURE: 149280 144.647 -188.81 -106.822 -39.1499 160.571 -226.428 -39.1636 99.09 -31.6562 PRESSAVG: 149280 5.62011 -57.1807 5.07527 45.8446 81.0195 -128.821 -53.87 2.95663 0.781005 GPRESSAVG: 149280 3.06814 -52.7083 2.80837 39.9284 81.4643 -134.489 -57.4371 -5.14358 3.29218 TIMING: 149280 CPU: 452.078, 0.00292971/step Wall: 452.078, 0.0029297/step, 0.285418 hours remaining, 205.664062 MB of memory in use. ENERGY: 149280 724.7775 2121.8257 1987.4085 97.9365 -206507.1290 18066.4467 118.1047 0.0000 34065.4536 -149325.1758 297.5021 -183390.6294 -149225.3386 298.6823 57.8705 91.1873 555466.2209 29.1402 29.2749 PRESSURE: 149320 -287.024 181.843 20.9257 177.819 -365.594 -85.0896 29.3273 -38.2255 -303.164 GPRESSURE: 149320 -278.284 141.152 42.1568 198.452 -303.531 -143.445 -10.129 16.3606 -276.688 PRESSAVG: 149320 154.469 85.4004 -110.161 117.042 -74.7363 -114.318 -125.836 -40.642 -131.368 GPRESSAVG: 149320 149.965 92.1399 -118.913 108.893 -68.4302 -109.637 -119.662 -42.6244 -133.239 TIMING: 149320 CPU: 452.198, 0.00298556/step Wall: 452.198, 0.00298557/step, 0.290827 hours remaining, 205.664062 MB of memory in use. ENERGY: 149320 738.6229 2098.8755 1965.0722 117.5774 -205891.4849 17441.1397 114.2896 0.0000 34078.5424 -149337.3653 297.6164 -183415.9077 -149247.7861 298.7022 -318.5940 -286.1677 557338.1258 -17.2117 -17.2349 PRESSURE: 149360 -35.8432 59.4019 -72.8463 49.5066 -49.141 -43.332 -28.2046 -147.059 -329.826 GPRESSURE: 149360 12.1953 60.7054 18.4349 77.7456 -51.8884 -17.4746 -49.8249 -91.4329 -261.2 PRESSAVG: 149360 31.3425 30.7839 -14.6594 15.6506 -111.461 -15.4183 12.3899 -41.7297 -30.217 GPRESSAVG: 149360 37.7513 20.9142 -6.53828 32.5839 -122.245 -16.619 9.41031 -38.519 -25.0762 TIMING: 149360 CPU: 452.316, 0.00296135/step Wall: 452.316, 0.00296135/step, 0.288435 hours remaining, 205.664062 MB of memory in use. ENERGY: 149360 715.7162 2074.2192 1973.1203 110.2749 -206172.2996 17635.1375 116.7685 0.0000 34171.0207 -149376.0423 298.4240 -183547.0631 -149284.0836 298.7348 -138.2700 -100.2976 556053.6305 -36.7786 -36.5234 PRESSURE: 149400 21.2619 -328.6 1.37945 -314.24 42.3212 57.0228 81.7229 -48.1291 239.957 GPRESSURE: 149400 81.699 -428.968 73.5093 -196.328 -9.16475 101.653 31.7261 9.78207 321.124 PRESSAVG: 149400 -44.96 -94.4813 -56.0565 -90.9201 -40.5513 141.252 3.08881 19.9599 15.8928 GPRESSAVG: 149400 -54.6605 -97.78 -53.7894 -91.0754 -38.6516 137.542 -7.60488 21.2812 22.0588 TIMING: 149400 CPU: 452.435, 0.00297437/step Wall: 452.435, 0.00297437/step, 0.289671 hours remaining, 205.664062 MB of memory in use. ENERGY: 149400 731.8744 2079.8652 2007.7667 100.8807 -206450.0121 17774.9007 116.2921 0.0000 34350.2104 -149288.2220 299.9889 -183638.4324 -149190.5066 298.6512 101.1799 131.2193 556120.8277 -23.2062 -23.7511 PRESSURE: 149440 110.965 -5.51313 -63.7208 -23.8005 -104.026 -98.6437 103.041 -157.261 227.459 GPRESSURE: 149440 123.961 17.9361 -13.6317 12.1722 -57.5802 -96.2486 119.786 -156.785 274.984 PRESSAVG: 149440 81.0042 8.28006 -55.2905 2.71044 -44.275 38.2459 69.4358 -40.3283 109.491 GPRESSAVG: 149440 90.166 8.88716 -60.4884 -4.01386 -44.6053 41.2707 80.5711 -40.9868 101.154 TIMING: 149440 CPU: 452.555, 0.00300341/step Wall: 452.555, 0.00300341/step, 0.292466 hours remaining, 205.664062 MB of memory in use. ENERGY: 149440 730.4351 2078.0179 1999.4233 119.9817 -206375.6643 18070.5310 125.2762 0.0000 33995.2719 -149256.7272 296.8892 -183251.9990 -149159.8996 298.5355 78.1325 113.7880 556298.1596 48.7401 48.9049 PRESSURE: 149480 17.3784 -31.041 -21.8065 -73.7456 -116.178 -49.3231 126.331 -85.9833 -20.996 GPRESSURE: 149480 5.12757 -16.3526 -84.6467 -146.976 -33.1808 14.3357 165.882 -78.1521 16.7536 PRESSAVG: 149480 -16.2511 11.1325 -127.368 -20.8529 -32.9318 0.242814 37.7458 -41.4931 27.7299 GPRESSAVG: 149480 -17.4955 10.699 -129.31 -19.3277 -32.6126 0.841998 35.5127 -41.9427 28.2118 TIMING: 149480 CPU: 452.671, 0.00290638/step Wall: 452.671, 0.00290638/step, 0.282984 hours remaining, 205.664062 MB of memory in use. ENERGY: 149480 707.4190 2058.0902 1970.9046 97.1166 -206170.6272 17801.8538 122.6723 0.0000 34228.8400 -149183.7307 298.9290 -183412.5706 -149090.8787 298.0527 -39.9317 -3.7665 556957.6469 -7.1510 -7.2988 PRESSURE: 149520 -328.469 -34.5412 -78.7354 -6.32642 -356.625 84.6813 22.5316 54.178 126.895 GPRESSURE: 149520 -322.337 -34.2107 -72.3056 30.1448 -302.532 122.958 -33.9486 4.36408 178.206 PRESSAVG: 149520 13.5585 -29.8878 -65.6298 -42.4423 -75.5655 29.7445 54.8863 -11.7288 136.005 GPRESSAVG: 149520 10.2591 -21.7126 -59.8564 -54.0426 -73.2163 21.0003 54.5171 0.639789 138.728 TIMING: 149520 CPU: 452.79, 0.00296821/step Wall: 452.79, 0.00296821/step, 0.288972 hours remaining, 205.664062 MB of memory in use. ENERGY: 149520 711.1025 2045.9167 1981.3857 122.2436 -206251.7286 17761.1198 112.7920 0.0000 34309.2788 -149207.8895 299.6315 -183517.1683 -149114.2951 300.1630 -186.0663 -148.8876 556254.9572 24.6660 25.2570 PRESSURE: 149560 -57.2958 174.229 -196.245 247.325 -348.781 -19.2046 -77.1096 -18.4594 -203.53 GPRESSURE: 149560 -32.6272 150.199 -227.557 224.587 -247.005 -56.2031 1.64759 12.7854 -230.929 PRESSAVG: 149560 32.3247 87.2821 -106.879 143.652 -95.4037 -23.6412 7.83093 -42.6951 45.6421 GPRESSAVG: 149560 40.3776 73.559 -119.904 161.578 -101.307 -20.1436 5.88884 -47.682 41.8662 TIMING: 149560 CPU: 452.91, 0.00298892/step Wall: 452.91, 0.00298892/step, 0.290955 hours remaining, 205.664062 MB of memory in use. ENERGY: 149560 736.0687 2095.7926 1980.8763 102.6506 -206361.3189 17876.5765 112.8306 0.0000 34170.8885 -149285.6352 298.4229 -183456.5237 -149191.9904 298.5209 -203.2025 -170.1870 556995.9607 -5.8123 -6.3545 PRESSURE: 149600 -25.7897 -88.0222 -26.9103 29.2392 46.8935 31.6745 21.6317 19.3033 -29.1066 GPRESSURE: 149600 7.80694 -185.652 36.1654 58.7512 48.3066 5.46192 14.9534 57.756 41.4616 PRESSAVG: 149600 33.0296 -90.7039 -77.9833 5.9601 48.84 99.1106 32.0989 107.557 -128.702 GPRESSAVG: 149600 26.7469 -74.3148 -58.1107 -10.8103 53.5356 106.24 25.8174 95.5738 -126.852 TIMING: 149600 CPU: 453.028, 0.00296938/step Wall: 453.028, 0.00296938/step, 0.28902 hours remaining, 205.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 149600 724.5191 2005.1992 1980.3709 120.5260 -206332.2246 17989.2166 115.3353 0.0000 34131.7399 -149265.3176 298.0810 -183397.0575 -149163.7762 298.3684 -2.6676 32.5251 556983.7406 -15.6109 -15.5232 PRESSURE: 149640 -20.6479 -118.434 143.448 -41.6474 149.602 -55.7892 43.5804 -116.546 189.082 GPRESSURE: 149640 10.0082 -92.6002 111.001 -109.665 165.798 32.7699 40.1123 -155.077 238.645 PRESSAVG: 149640 -10.1071 -69.2921 49.3655 28.8776 -98.1222 52.7062 11.2022 19.2147 137.379 GPRESSAVG: 149640 -12.1082 -80.0459 43.5767 41.051 -101.409 53.7432 23.9613 13.7542 141.912 TIMING: 149640 CPU: 453.146, 0.0029464/step Wall: 453.146, 0.0029464/step, 0.28675 hours remaining, 205.664062 MB of memory in use. ENERGY: 149640 715.4505 2105.6528 1989.1396 114.9020 -206035.0179 17784.7854 122.0003 0.0000 34004.8827 -149198.2047 296.9731 -183203.0873 -149103.8683 297.9006 106.0120 138.1506 556265.6471 9.7167 9.4647 PRESSURE: 149680 -45.2922 122.793 -78.1092 79.3353 -328.699 161.012 -178.445 87.866 -253.334 GPRESSURE: 149680 -62.7916 174.377 -140.38 41.8429 -280.334 130.858 -177.988 29.2377 -184.192 PRESSAVG: 149680 -17.0517 16.6089 58.3585 36.5168 21.7952 23.8881 -66.0939 -46.2674 200.986 GPRESSAVG: 149680 -19.9108 17.053 58.0675 30.869 29.474 30.666 -65.7306 -33.2722 196.398 TIMING: 149680 CPU: 453.265, 0.00295817/step Wall: 453.265, 0.00295817/step, 0.287863 hours remaining, 205.664062 MB of memory in use. ENERGY: 149680 721.8698 2083.2302 1955.1608 105.0493 -205879.0605 17516.5665 114.5045 0.0000 34249.3276 -149133.3517 299.1079 -183382.6793 -149037.5262 298.4034 -209.1085 -175.7726 557217.2836 68.5764 68.6538 PRESSURE: 149720 -357.771 120.108 92.0586 25.7569 -7.60754 -71.9333 4.41572 -107.384 -240.667 GPRESSURE: 149720 -271.48 165.48 158.568 -30.9113 -11.758 -20.8363 -50.8989 -78.5722 -225.572 PRESSAVG: 149720 64.7013 55.3978 -110.049 -28.0682 -100.925 -49.5626 -195.169 -113.994 -41.1153 GPRESSAVG: 149720 63.0385 60.9939 -101.87 -28.6782 -103.133 -51.4715 -203.434 -119.738 -36.5459 TIMING: 149720 CPU: 453.384, 0.00298028/step Wall: 453.384, 0.00298028/step, 0.289981 hours remaining, 205.664062 MB of memory in use. ENERGY: 149720 703.0284 2043.3171 1959.0455 120.3930 -205845.3179 17612.4510 109.9239 0.0000 34177.2865 -149119.8725 298.4787 -183297.1590 -149024.6454 298.5047 -202.0152 -169.6035 556504.2928 -25.7797 -25.5469 PRESSURE: 149760 108.887 -67.3933 161.285 -153.615 -335.718 -147.958 49.8075 -78.8038 -194.064 GPRESSURE: 149760 144.758 -99.3011 251.856 -109.476 -301.526 -76.8662 27.0613 -191.096 -149.162 PRESSAVG: 149760 41.4661 14.7828 152.61 -79.7266 -99.4287 -5.45638 53.7139 8.3293 3.45611 GPRESSAVG: 149760 45.5451 18.7267 141.378 -77.4052 -106.129 -2.17339 50.4319 0.379997 4.60507 TIMING: 149760 CPU: 453.501, 0.00292106/step Wall: 453.501, 0.00292107/step, 0.284187 hours remaining, 205.664062 MB of memory in use. ENERGY: 149760 698.9576 2083.6391 1996.9611 119.7610 -206172.5164 17839.6334 120.9849 0.0000 34284.1243 -149028.4550 299.4118 -183312.5793 -148935.4062 298.1383 -140.2982 -101.9767 556644.6603 -18.1688 -18.6597 PRESSURE: 149800 264.771 -55.0208 75.1608 -96.3771 199.074 -20.777 -20.6018 178.709 -115.377 GPRESSURE: 149800 265.947 -1.78288 75.7997 -75.0914 272.1 -50.1426 -92.3872 254.235 -89.3548 PRESSAVG: 149800 81.3772 -73.3031 155.212 -133.962 -93.3405 -187.374 42.6972 -45.5201 -68.7518 GPRESSAVG: 149800 79.507 -87.6132 153.826 -132.923 -80.8911 -191.348 50.2814 -35.683 -78.1734 TIMING: 149800 CPU: 453.618, 0.00293338/step Wall: 453.618, 0.00293338/step, 0.285352 hours remaining, 205.664062 MB of memory in use. ENERGY: 149800 725.6956 2082.0079 1983.5365 113.4605 -206140.0777 17999.6299 114.4613 0.0000 34117.0601 -149004.2259 297.9528 -183121.2860 -148910.1652 299.2851 116.1559 149.5641 556076.4194 -26.9050 -26.5191 PRESSURE: 149840 -52.6004 132.92 80.1459 128.963 39.0339 82.5882 62.7375 285.294 -123.925 GPRESSURE: 149840 -49.0274 87.199 92.6006 170.6 110.503 52.6737 37.5482 311.577 -98.3446 PRESSAVG: 149840 49.301 -28.7556 -48.582 -45.1526 131.438 -45.9505 -103.73 169.744 -145.027 GPRESSAVG: 149840 53.1892 -24.0589 -36.707 -42.9448 123.8 -46.7648 -106.275 166.757 -142.965 TIMING: 149840 CPU: 453.735, 0.00292682/step Wall: 453.735, 0.00292682/step, 0.284682 hours remaining, 205.664062 MB of memory in use. ENERGY: 149840 728.7789 2114.9133 1962.7450 102.8820 -206229.0482 17843.5134 112.4343 0.0000 34379.8734 -148983.9079 300.2480 -183363.7813 -148894.3462 299.2030 -45.8304 -12.2896 555905.0931 11.9043 11.3416 PRESSURE: 149880 67.1287 -173.694 20.0235 -111.357 -6.27645 4.61977 31.8552 63.937 -299.454 GPRESSURE: 149880 73.411 -107.519 29.8877 -150.008 26.1014 -2.5266 58.2272 -10.4445 -242.602 PRESSAVG: 149880 49.9757 -6.45784 78.905 13.2225 31.1522 -125.831 72.3551 12.4246 -104.726 GPRESSAVG: 149880 45.8254 5.54563 76.6748 8.4568 32.3249 -116.364 71.6462 4.66089 -101.047 TIMING: 149880 CPU: 453.853, 0.0029362/step Wall: 453.853, 0.0029362/step, 0.285561 hours remaining, 205.664062 MB of memory in use. ENERGY: 149880 717.0166 2064.4795 1989.1811 105.8688 -205989.6926 17623.8384 110.4389 0.0000 34262.9967 -149115.8727 299.2273 -183378.8693 -149011.1207 299.4608 -79.5339 -47.6964 556120.2120 -7.8659 -7.6323 PRESSURE: 149920 209.19 -115.674 -25.2125 6.67007 -202.203 145.08 -10.5678 -12.3633 -300.575 GPRESSURE: 149920 224.582 -184.603 -75.5457 8.57901 -181.513 249.794 0.412324 -8.69419 -236.438 PRESSAVG: 149920 -57.7079 -115.358 -10.0732 -18.9308 45.779 73.2902 3.56466 19.5784 -138.835 GPRESSAVG: 149920 -57.283 -123.994 -14.9727 -23.1099 48.1976 55.3566 9.66355 22.1728 -142.283 TIMING: 149920 CPU: 453.972, 0.00299259/step Wall: 453.972, 0.00299259/step, 0.291013 hours remaining, 205.664062 MB of memory in use. ENERGY: 149920 735.1783 2040.9021 1979.5982 130.1808 -206227.4854 17728.7826 111.4480 0.0000 34287.3494 -149214.0461 299.4399 -183501.3954 -149115.4393 298.9656 -97.8626 -64.4563 555537.0849 -50.2548 -50.4561 PRESSURE: 149960 244.35 -164.432 164.471 -29.6994 148.694 13.2536 161.537 -130.216 31.7249 GPRESSURE: 149960 205.789 -136.672 122 30.3321 279.255 3.8177 201.25 -153.951 29.9895 PRESSAVG: 149960 246.571 -126.529 51.4221 13.1112 -150.02 -16.3146 69.5614 -176.374 -42.6289 GPRESSAVG: 149960 248.51 -122.399 46.8951 18.749 -150.848 -9.25947 65.1195 -176.259 -43.3553 TIMING: 149960 CPU: 454.089, 0.00291957/step Wall: 454.089, 0.00291957/step, 0.283879 hours remaining, 205.664062 MB of memory in use. ENERGY: 149960 685.7882 2093.9628 1993.4296 116.2728 -206300.3269 17883.8860 113.0333 0.0000 34166.5170 -149247.4372 298.3847 -183413.9542 -149153.6950 297.8463 141.5894 171.6780 555099.9978 17.9743 18.1021 WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 150000 46.585 -299.471 25.7548 -238.314 -314.577 -48.3029 1.75848 -197.411 281.514 GPRESSURE: 150000 -6.3082 -319.001 25.8831 -191.398 -247.465 -58.4052 50.7311 -172.962 367.595 PRESSAVG: 150000 11.4604 -158.749 134.751 -58.7065 -45.8532 66.0356 122.129 -68.4185 97.557 GPRESSAVG: 150000 12.7196 -157.68 138.559 -52.9502 -47.3861 58.6644 120.443 -67.5409 97.0272 TIMING: 150000 CPU: 454.404, 0.00787235/step Wall: 454.404, 0.00787235/step, 0.765367 hours remaining, 205.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150000 748.1268 2008.8130 1971.1074 114.2787 -206351.5283 17962.4979 119.0740 0.0000 34243.0943 -149184.5361 299.0535 -183427.6304 -149087.4665 298.6615 4.5073 37.9408 555518.2702 21.0547 20.7869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 PRESSURE: 150040 8.6754 67.2925 202.358 2.05133 -545.056 151.921 42.5977 94.2297 -21.7942 GPRESSURE: 150040 30.8704 78.6905 136.633 36.017 -533.485 198.085 23.7071 48.2129 43.9941 PRESSAVG: 150040 -103.528 -72.2479 33.9264 -64.8354 -153.121 31.1847 -58.8062 -85.8132 210.821 GPRESSAVG: 150040 -105.997 -63.4209 31.9746 -70.3468 -151.08 29.8211 -55.7362 -81.3438 212.857 TIMING: 150040 CPU: 454.609, 0.00513483/step Wall: 454.609, 0.00513483/step, 0.499163 hours remaining, 205.664062 MB of memory in use. ENERGY: 150040 735.8750 2104.9526 1979.9964 121.5609 -205972.2152 17565.1887 113.9219 0.0000 34126.6974 -149224.0222 298.0369 -183350.7197 -149129.3969 298.9864 -186.0583 -152.8735 556479.6371 -15.2761 -14.7397 PRESSURE: 150080 100.307 14.24 44.0779 -99.6835 -19.3775 -36.1975 -152.336 -85.8755 -191.011 GPRESSURE: 150080 132.722 55.3413 49.6435 -110.873 8.50942 -27.9847 -92.8198 -56.6383 -133.755 PRESSAVG: 150080 74.7412 85.641 82.3304 -17.2947 -268.22 -20.5529 -123.706 -71.5605 54.7164 GPRESSAVG: 150080 81.3812 75.652 92.8021 -18.3239 -275.651 -23.7322 -124.34 -74.9966 56.1346 TIMING: 150080 CPU: 454.727, 0.00293203/step Wall: 454.727, 0.00293203/step, 0.284993 hours remaining, 205.664062 MB of memory in use. ENERGY: 150080 724.1424 2078.2611 1964.6904 117.2446 -205970.5989 17688.3668 123.2019 0.0000 33968.5487 -149306.1431 296.6558 -183274.6917 -149211.8314 298.2159 -36.6938 2.4920 557035.6394 -46.2541 -46.0450 PRESSURE: 150120 29.955 59.8766 -20.489 -27.9455 -364.895 -45.1205 -172.975 -20.8865 268.168 GPRESSURE: 150120 63.1117 56.7284 -63.8528 -32.6895 -282.432 -141.646 -183.559 73.3369 265.107 PRESSAVG: 150120 81.5653 -37.353 113.217 -140.69 58.8081 -45.2677 -55.7264 -74.5318 -35.8934 GPRESSAVG: 150120 78.6676 -43.6001 102.216 -143.079 63.5366 -47.5546 -60.573 -73.7695 -36.3772 TIMING: 150120 CPU: 454.844, 0.00293783/step Wall: 454.844, 0.00293783/step, 0.285525 hours remaining, 205.664062 MB of memory in use. ENERGY: 150120 733.5746 2100.7179 1985.2736 120.5748 -206344.1425 17977.1605 125.5045 0.0000 34022.5556 -149278.7810 297.1274 -183301.3367 -149177.2749 297.2459 -22.2575 15.2623 556687.1091 34.8266 35.2757 PRESSURE: 150160 231.835 -27.8284 284.025 -85.5221 188.93 -280.88 187.378 -101.33 -169.166 GPRESSURE: 150160 278.564 7.30606 236.651 -60.5759 186.403 -206.115 252.754 -165.138 -121.45 PRESSAVG: 150160 60.6299 38.8729 57.0128 -34.612 -137.591 -166.659 -66.8895 -59.4013 43.6584 GPRESSAVG: 150160 55.4059 44.7998 49.7822 -30.802 -136.82 -157.655 -55.5288 -58.6884 46.9158 TIMING: 150160 CPU: 454.963, 0.00297696/step Wall: 454.963, 0.00297696/step, 0.289295 hours remaining, 205.664062 MB of memory in use. ENERGY: 150160 780.8277 2103.6739 1954.5398 125.9025 -206758.3823 18087.4985 112.9886 0.0000 34380.8857 -149212.0656 300.2568 -183592.9513 -149121.7759 298.4300 83.8660 114.5058 556526.9556 -11.1008 -11.4993 PRESSURE: 150200 11.0685 9.08547 184.555 4.02045 128.697 -242.948 164.644 -77.29 -49.4778 GPRESSURE: 150200 28.8175 -15.5027 214.462 48.2204 173.594 -272.436 153.651 -34.0925 -3.73898 PRESSAVG: 150200 207.664 42.7508 133.362 3.41579 74.7112 -315.951 78.2231 -120.655 -165.188 GPRESSAVG: 150200 208.947 43.706 132.836 -1.82128 73.3656 -312.38 78.3494 -131.399 -165.395 TIMING: 150200 CPU: 455.082, 0.00297259/step Wall: 455.082, 0.00297259/step, 0.288836 hours remaining, 205.664062 MB of memory in use. ENERGY: 150200 713.6670 2091.1412 1959.1960 112.5543 -206105.9727 17675.2808 109.9284 0.0000 34320.9930 -149123.2121 299.7338 -183444.2051 -149030.5571 299.3506 30.0960 66.2242 557005.2791 39.0625 38.9725 PRESSURE: 150240 149.264 -302.87 87.0935 -290.564 -17.5768 22.8306 134.552 59.0173 -115.971 GPRESSURE: 150240 191.4 -301.615 96.4482 -266.955 -37.9234 -33.2437 194.793 19.3331 -47.1784 PRESSAVG: 150240 102.018 -41.4443 121.697 -25.0157 -50.6284 -13.0729 135.966 91.2644 -3.81627 GPRESSAVG: 150240 104.197 -41.6946 131.189 -20.1108 -54.1899 -13.0926 132.831 102.979 -0.995048 TIMING: 150240 CPU: 455.199, 0.0029267/step Wall: 455.199, 0.0029267/step, 0.284345 hours remaining, 205.664062 MB of memory in use. ENERGY: 150240 740.0855 2047.8826 1994.4612 118.9505 -206398.6436 17988.9444 108.5897 0.0000 34287.3611 -149112.3686 299.4401 -183399.7297 -149017.3121 298.8059 5.2385 35.4328 557338.6097 15.8579 16.3373 PRESSURE: 150280 -82.9356 -184.382 88.0816 -174.053 -190.41 122.406 189.495 79.153 -311.868 GPRESSURE: 150280 -53.9312 -176.537 92.1649 -152.98 -136.697 161.756 180.227 26.6541 -292.394 PRESSAVG: 150280 109.512 -99.3651 46.0959 -87.6312 -20.7923 -5.20165 129.384 -21.7662 -53.2269 GPRESSAVG: 150280 109.927 -99.4718 40.2066 -94.7653 -21.9941 -8.76643 119.951 -28.6248 -52.6346 TIMING: 150280 CPU: 455.315, 0.00288649/step Wall: 455.315, 0.00288649/step, 0.280407 hours remaining, 205.664062 MB of memory in use. ENERGY: 150280 697.6579 2042.7968 1981.7086 122.4502 -205855.2382 17662.3160 115.5940 0.0000 34095.8887 -149136.8259 297.7679 -183232.7146 -149035.6385 298.9933 -195.0713 -161.0071 558471.7570 11.8310 11.7660 PRESSURE: 150320 -15.8738 33.3893 -57.3828 95.4925 -65.6478 111.246 14.9479 45.3235 -42.095 GPRESSURE: 150320 -6.30469 124.788 -4.41175 62.0053 -41.7246 132.816 -17.1833 -1.20156 25.545 PRESSAVG: 150320 -32.8728 10.8866 -22.9877 39.3964 20.4506 104.469 66.4584 55.3975 63.5629 GPRESSAVG: 150320 -39.3689 13.6767 -12.204 42.8882 30.571 101.073 63.07 57.8094 60.4305 TIMING: 150320 CPU: 455.43, 0.00289202/step Wall: 455.43, 0.00289202/step, 0.280912 hours remaining, 205.664062 MB of memory in use. ENERGY: 150320 742.6094 1984.4107 1986.6754 111.9625 -206580.9591 18117.7386 123.2386 0.0000 34361.7297 -149152.5943 300.0895 -183514.3240 -149053.0595 299.4570 -41.2056 -7.4948 556342.6489 17.0469 17.2109 PRESSURE: 150360 -165.58 -141.381 -71.7381 -54.7411 3.94019 -12.648 -102.068 -65.6159 50.9158 GPRESSURE: 150360 -132.978 -87.6205 -105.646 -130.029 -1.81752 62.1238 -119.922 -116.28 120.694 PRESSAVG: 150360 49.4553 -197.142 -49.7101 -108.867 -59.5203 106.452 -29.8504 46.1455 74.8673 GPRESSAVG: 150360 59.6571 -200.945 -65.2681 -105.626 -68.1164 111.688 -14.3759 56.2039 71.2201 TIMING: 150360 CPU: 455.546, 0.00289779/step Wall: 455.546, 0.00289779/step, 0.28144 hours remaining, 205.664062 MB of memory in use. ENERGY: 150360 702.1633 2025.7085 2004.6414 125.7154 -206330.0848 17950.4737 124.0797 0.0000 34209.5382 -149187.7646 298.7604 -183397.3029 -149091.7788 298.6497 -36.9079 -4.7004 556272.7245 21.6007 20.9203 PRESSURE: 150400 -249.786 -107.723 -41.9375 -82.8984 66.0339 106.445 -133.931 75.788 -115.346 GPRESSURE: 150400 -249.668 -112.015 3.57765 -113.742 137.958 180.35 -74.1679 60.0618 -84.2743 PRESSAVG: 150400 -99.2129 -161.607 -17.3836 -97.5873 65.7106 139.545 -87.0371 106.08 84.7685 GPRESSAVG: 150400 -100.328 -161.314 -1.43691 -103.206 68.5408 138.084 -88.7247 103.933 84.8287 TIMING: 150400 CPU: 455.664, 0.00293498/step Wall: 455.664, 0.00293498/step, 0.28502 hours remaining, 205.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150400 733.1725 2028.6560 1959.8756 109.8617 -206034.4857 17713.7208 120.6383 0.0000 34063.0984 -149305.4624 297.4815 -183368.5608 -149198.0396 297.8066 -99.6994 -65.3282 556080.6733 17.0887 17.6805 PRESSURE: 150440 27.8368 -58.243 116.707 -114.432 -7.10287 18.473 7.99891 -6.27718 268.805 GPRESSURE: 150440 74.5398 -24.5817 140.382 -125.808 -28.7076 -19.9565 -6.65661 -14.6492 348.041 PRESSAVG: 150440 -6.50081 -99.224 99.4632 -124.098 24.0195 63.1277 6.76867 34.339 -8.63211 GPRESSAVG: 150440 -13.678 -97.8036 93.2194 -118.56 25.8942 65.3435 9.22182 38.8187 -3.72228 TIMING: 150440 CPU: 455.78, 0.00290952/step Wall: 455.78, 0.00290952/step, 0.282514 hours remaining, 205.664062 MB of memory in use. ENERGY: 150440 748.5652 2058.7502 1989.4186 125.5069 -206458.8184 17950.1833 118.0984 0.0000 34137.4277 -149330.8681 298.1306 -183468.2958 -149228.5452 298.0422 96.5128 131.2910 554960.4559 2.9622 2.8313 PRESSURE: 150480 7.72881 118.951 -201.173 3.75817 -78.8734 -167.139 -251.793 -189.954 -29.8113 GPRESSURE: 150480 -27.212 121.193 -123.348 -3.39178 25.0429 -204.572 -296.962 -114.674 1.92335 PRESSAVG: 150480 -23.1968 -50.9915 6.87257 -142.693 -97.6376 -21.9118 -76.304 -44.2603 109.681 GPRESSAVG: 150480 -25.9316 -54.205 13.9537 -146.366 -96.8476 -19.257 -89.0021 -52.2058 111.284 TIMING: 150480 CPU: 455.896, 0.00289338/step Wall: 455.896, 0.00289338/step, 0.280915 hours remaining, 205.664062 MB of memory in use. ENERGY: 150480 728.8549 2031.8971 1968.7997 116.3186 -205844.9909 17538.5006 106.3418 0.0000 34055.2488 -149299.0294 297.4130 -183354.2782 -149202.0754 298.0084 -33.6520 -0.0819 555842.3338 -3.7178 -3.8319 PRESSURE: 150520 -111.418 -73.6023 -67.0896 -118.374 -241.517 -98.8077 -56.5548 -125.996 36.8244 GPRESSURE: 150520 -45.5475 -64.4711 -141.726 -93.0236 -232.265 -129.781 47.1967 -98.4893 69.7389 PRESSAVG: 150520 -64.016 65.1518 -62.6893 -22.4601 -79.6388 -38.5971 -86.4282 -64.8041 -14.6346 GPRESSAVG: 150520 -57.1385 65.37 -72.1336 -26.1417 -87.6501 -42.3496 -71.0869 -73.78 -13.5189 TIMING: 150520 CPU: 456.013, 0.00293587/step Wall: 456.013, 0.00293587/step, 0.285008 hours remaining, 205.664062 MB of memory in use. ENERGY: 150520 713.6013 2113.7602 1961.3928 128.9867 -206027.5344 17498.9025 113.8934 0.0000 34273.8565 -149223.1410 299.3221 -183496.9975 -149124.0937 298.2475 -105.3701 -69.3579 555760.7429 -52.7631 -52.7692 PRESSURE: 150560 -294.464 133.517 17.8566 159.032 -195.994 -152.955 24.1592 -113.782 389.378 GPRESSURE: 150560 -274.803 135.659 7.31446 95.6576 -128.523 -133.035 45.8106 -170.112 403.15 PRESSAVG: 150560 -37.5162 47.8173 8.57058 42.2692 -3.26589 -114.093 30.9429 -121.148 142.995 GPRESSAVG: 150560 -37.5478 56.9604 9.38242 38.8144 -0.932979 -126.046 23.9872 -100.029 142.657 TIMING: 150560 CPU: 456.13, 0.00291643/step Wall: 456.13, 0.00291643/step, 0.283088 hours remaining, 205.664062 MB of memory in use. ENERGY: 150560 701.7986 2080.3126 1989.2770 115.4287 -205849.3497 17681.5556 123.0955 0.0000 33966.4571 -149191.4246 296.6375 -183157.8817 -149087.7534 298.2268 -33.6933 -0.0586 556126.5390 34.0709 34.7255 PRESSURE: 150600 -297.048 -143.874 -54.0767 -66.8666 -321.511 -169.618 -165.748 -27.9605 -78.1021 GPRESSURE: 150600 -231.477 -46.6131 -79.62 7.30463 -298.677 -149.423 -82.3393 32.8032 -61.3336 PRESSAVG: 150600 -5.34296 -23.3629 73.7233 28.0423 -71.4482 -88.3858 21.0045 9.72938 302.847 GPRESSAVG: 150600 -2.91415 -28.9658 71.27 31.4199 -70.214 -76.6973 24.4101 -4.82128 298.779 TIMING: 150600 CPU: 456.246, 0.00290997/step Wall: 456.246, 0.00290997/step, 0.282428 hours remaining, 205.664062 MB of memory in use. ENERGY: 150600 735.3818 2097.3491 1965.9701 113.9081 -205764.5942 17409.0670 109.2930 0.0000 34222.8337 -149110.7914 298.8765 -183333.6252 -149014.2409 299.0223 -232.2203 -197.1625 556355.4052 75.3519 75.2169 PRESSURE: 150640 -10.6494 69.6468 410.491 189.554 11.0507 -258.374 217.129 -51.2887 -31.0554 GPRESSURE: 150640 -23.2717 6.81038 401.757 218.465 -28.6595 -163.899 196.867 -60.3161 123.373 PRESSAVG: 150640 -43.1349 -53.0894 237.455 46.8653 -248.034 -166.91 81.9032 1.46479 221.398 GPRESSAVG: 150640 -42.9403 -60.2035 242.834 57.0246 -248.946 -162.689 75.4321 -9.01602 222.543 TIMING: 150640 CPU: 456.363, 0.00292339/step Wall: 456.363, 0.00292339/step, 0.283698 hours remaining, 205.664062 MB of memory in use. ENERGY: 150640 697.2614 2136.7324 1971.6927 118.9521 -205897.8861 17652.1844 119.3287 0.0000 34051.7636 -149149.9709 297.3825 -183201.7345 -149061.6977 298.9523 -10.2180 23.8140 555936.3872 -23.2568 -23.1144 PRESSURE: 150680 -61.2089 -92.5872 71.2814 30.4473 98.2097 -85.8169 -1.79527 50.1819 84.306 GPRESSURE: 150680 -13.3479 -134.593 -54.176 98.7161 98.6857 -32.1897 39.1362 92.1844 139.859 PRESSAVG: 150680 -31.8944 -70.3836 182.983 59.9375 -34.0209 -132.535 31.871 51.7035 66.8172 GPRESSAVG: 150680 -34.4174 -63.1558 174.906 52.7088 -36.4898 -145.73 43.8105 62.0622 71.3811 TIMING: 150680 CPU: 456.479, 0.0028896/step Wall: 456.479, 0.00288961/step, 0.280388 hours remaining, 205.664062 MB of memory in use. ENERGY: 150680 727.1448 2034.6847 1991.7979 117.9149 -206192.8614 17873.8066 108.5008 0.0000 34125.0009 -149214.0107 298.0221 -183339.0116 -149123.4884 298.6064 40.4356 75.0656 554918.0919 0.3006 0.1580 PRESSURE: 150720 143.705 -6.66055 -94.9071 50.7522 252.564 72.9762 -37.8426 98.9765 -183.363 GPRESSURE: 150720 161.114 -2.34119 -105.526 -4.84331 311.181 84.6971 -55.0645 140.19 -150.688 PRESSAVG: 150720 18.3016 -89.9908 -6.22753 -5.6876 111.731 -8.47839 0.252919 78.8833 -123.664 GPRESSAVG: 150720 16.2992 -77.1222 -3.67316 -19.2169 115.774 -5.36757 -9.66721 81.1656 -125.077 TIMING: 150720 CPU: 456.595, 0.00290411/step Wall: 456.595, 0.00290411/step, 0.281763 hours remaining, 205.664062 MB of memory in use. ENERGY: 150720 736.9497 2024.1412 2001.8881 110.4250 -206540.3964 18042.5962 116.5863 0.0000 34281.0606 -149226.7494 299.3850 -183507.8100 -149131.0383 298.2822 70.9686 107.2022 554941.9474 2.1229 2.3320 PRESSURE: 150760 -59.2857 64.7374 -51.0492 103.146 -21.407 57.9557 129.903 -22.3666 -149.513 GPRESSURE: 150760 0.860055 136.487 -112.117 44.4058 11.2951 124.128 178.824 -20.7684 -140.775 PRESSAVG: 150760 96.2769 -2.08736 -151.021 39.6629 70.4122 103.702 -16.2817 69.0825 -176.994 GPRESSAVG: 150760 102.206 -16.4011 -147.385 48.2328 68.7919 112.196 -22.0282 59.0997 -181.625 TIMING: 150760 CPU: 456.711, 0.002913/step Wall: 456.711, 0.002913/step, 0.282594 hours remaining, 205.664062 MB of memory in use. ENERGY: 150760 709.1318 2097.6794 1988.2891 112.4927 -206050.7515 17744.9065 118.1425 0.0000 34179.6685 -149100.4410 298.4995 -183280.1095 -149000.3126 299.6058 -76.7353 -42.8732 555523.2739 -3.4351 -3.5426 PRESSURE: 150800 36.9231 -26.184 -392.408 -21.9484 35.7054 1.67451 -277.485 -99.7378 -161.684 GPRESSURE: 150800 81.8375 19.5494 -455.519 -35.9544 49.608 8.6112 -251.353 -72.8423 -119.834 PRESSAVG: 150800 -14.9248 -43.6865 -186.408 -24.215 95.5676 -63.4863 -39.9829 -165.263 -104.835 GPRESSAVG: 150800 -16.4447 -49.6719 -190.871 -14.4652 100.634 -65.7439 -39.419 -149.405 -109.054 TIMING: 150800 CPU: 456.827, 0.00290118/step Wall: 456.827, 0.00290119/step, 0.281415 hours remaining, 205.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150800 742.1932 2041.1307 1982.2876 124.5004 -206148.9631 17783.2290 122.9036 0.0000 34143.7834 -149208.9352 298.1862 -183352.7186 -149116.8243 298.8166 -29.6853 3.8704 555760.9552 -8.0640 -8.2880 PRESSURE: 150840 -147.157 72.8347 -310.695 82.8028 262.091 62.2392 -212.853 -9.94569 -79.9824 GPRESSURE: 150840 -135.122 45.0769 -245.295 103.588 299.503 59.2648 -172.343 38.9976 -33.0773 PRESSAVG: 150840 70.8521 -10.1507 -303.103 -6.94782 59.5585 146.828 -197.402 48.9238 -104.142 GPRESSAVG: 150840 66.2095 -13.8753 -304.82 -3.94853 60.5244 139.222 -195.462 42.8838 -99.355 TIMING: 150840 CPU: 456.943, 0.00289627/step Wall: 456.943, 0.00289626/step, 0.280905 hours remaining, 205.664062 MB of memory in use. ENERGY: 150840 734.3953 2040.6181 1963.3127 107.9328 -206408.7563 18179.3900 118.6181 0.0000 34063.1272 -149201.3620 297.4818 -183264.4893 -149113.5933 297.9170 11.6505 43.7679 556488.2681 8.7563 9.1263 PRESSURE: 150880 -170.856 -100.241 -199.31 -85.3296 190.446 107.142 -122.144 21.1204 189.818 GPRESSURE: 150880 -118.966 -159.224 -242.504 -99.3211 178.443 104.659 -120.912 17.0284 252.371 PRESSAVG: 150880 -115.87 8.82705 -168.272 29.2754 34.7851 40.0282 -83.1999 -38.0821 105.854 GPRESSAVG: 150880 -109.098 4.12632 -156.769 25.4729 31.0913 36.3423 -85.2902 -41.3419 101.54 TIMING: 150880 CPU: 457.06, 0.00290661/step Wall: 457.06, 0.00290662/step, 0.281877 hours remaining, 205.664062 MB of memory in use. ENERGY: 150880 756.4404 1998.3422 1965.0189 112.4542 -206709.6041 18257.5799 114.0046 0.0000 34347.8515 -149157.9124 299.9683 -183505.7640 -149059.5370 298.1763 69.8027 103.9490 557381.3548 8.2563 7.8443 PRESSURE: 150920 -112.339 219.399 -151.106 177.564 34.4318 56.7841 -63.1757 37.1567 -94.3057 GPRESSURE: 150920 -132.979 157.027 -70.131 178.412 80.6827 69.0898 -78.399 120.433 -6.75325 PRESSAVG: 150920 -93.773 58.4794 -107.983 37.3752 29.9213 124.936 -18.0511 88.0999 110.495 GPRESSAVG: 150920 -97.7736 65.029 -106.268 50.824 30.8473 136.026 -14.8665 83.8568 112.929 TIMING: 150920 CPU: 457.176, 0.00291887/step Wall: 457.176, 0.00291887/step, 0.283033 hours remaining, 205.664062 MB of memory in use. ENERGY: 150920 759.6932 2080.5077 1994.6087 120.7381 -206263.0287 17924.6410 110.6764 0.0000 34219.1232 -149053.0403 298.8441 -183272.1635 -148960.2322 299.0640 -57.4042 -19.6833 557677.4044 15.5478 15.3342 PRESSURE: 150960 -90.5149 113.809 78.471 121.028 85.487 -49.4041 78.7228 -14.4754 18.5665 GPRESSURE: 150960 -84.5932 104.541 29.2651 31.4133 154.467 -35.9013 102.006 14.6008 25.5308 PRESSAVG: 150960 -34.4965 19.5389 -29.7076 -9.10017 -72.5341 -16.8672 6.53655 -20.4701 74.5417 GPRESSAVG: 150960 -40.4588 20.3644 -31.0401 -27.4427 -63.9421 -26.1776 -3.28406 -15.6214 71.9096 TIMING: 150960 CPU: 457.292, 0.00288895/step Wall: 457.292, 0.00288894/step, 0.280099 hours remaining, 205.664062 MB of memory in use. ENERGY: 150960 722.1346 2106.1596 1981.8492 127.6562 -206214.8651 18005.3319 110.7393 0.0000 34090.2942 -149070.7000 297.7190 -183160.9942 -148974.4129 298.9267 4.5129 31.8014 557404.5781 -10.8296 -10.8305 PRESSURE: 151000 -126.298 -18.2651 -120.267 61.0265 -174.383 -201.111 -186.995 -113.245 -186.334 GPRESSURE: 151000 -125.149 15.2717 -134.795 -20.6513 -92.0924 -239.518 -187.262 -95.2004 -160.708 PRESSAVG: 151000 -57.8984 -61.5023 14.2577 -6.15833 -1.22547 -88.191 -23.3688 -20.3937 18.9786 GPRESSAVG: 151000 -61.6641 -59.1671 3.10121 1.59501 -4.40804 -73.4949 -9.67554 -26.7046 26.8966 TIMING: 151000 CPU: 457.41, 0.00296119/step Wall: 457.41, 0.00296119/step, 0.287071 hours remaining, 205.664062 MB of memory in use. ENERGY: 151000 749.4635 2130.3903 1977.2029 115.9367 -206164.8220 17730.7223 110.8284 0.0000 34268.7873 -149081.4906 299.2778 -183350.2779 -148985.5258 298.7876 -162.3384 -125.9830 558286.8819 -13.3817 -13.0585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 151000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 151000 WRITING COORDINATES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 151000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151040 -101.419 -2.70108 -12.0222 23.5038 135.581 -18.267 -61.4019 23.5671 344.043 GPRESSURE: 151040 -42.7354 27.9268 -48.7521 129.795 143.317 -37.1354 -107.069 82.2774 390.489 PRESSAVG: 151040 -111.036 26.1355 -35.5858 73.9531 -2.39137 -143.165 -70.4032 -61.9715 83.3424 GPRESSAVG: 151040 -102.6 31.3559 -34.4726 71.0385 -6.69858 -158.199 -73.7448 -54.2862 79.1961 TIMING: 151040 CPU: 457.546, 0.00339636/step Wall: 457.546, 0.00339636/step, 0.32922 hours remaining, 205.664062 MB of memory in use. ENERGY: 151040 715.7567 2063.7378 1975.9660 121.6006 -206194.6715 17913.9377 114.5007 0.0000 34181.5144 -149107.6575 298.5157 -183289.1719 -149012.9996 298.9575 126.0684 163.6904 557733.9738 -10.0285 -10.0343 PRESSURE: 151080 -70.8765 132.055 86.7171 87.0287 -70.4131 -227.542 10.8842 -187.804 -143.927 GPRESSURE: 151080 -63.9797 68.131 122.847 -37.9427 -34.5532 -299.884 17.8161 -156.329 -86.1306 PRESSAVG: 151080 9.01841 28.6414 69.1619 14.5129 -37.9257 -145.77 0.0189256 -102.234 48.1481 GPRESSAVG: 151080 10.965 20.9465 76.1704 10.1688 -39.5033 -130.818 -0.89439 -112.184 47.6762 TIMING: 151080 CPU: 457.662, 0.0029025/step Wall: 457.662, 0.0029025/step, 0.281317 hours remaining, 205.664062 MB of memory in use. ENERGY: 151080 734.0629 2043.6967 1996.7075 120.0972 -205848.8083 17502.4507 114.3373 0.0000 34261.3213 -149076.1346 299.2126 -183337.4559 -148973.4517 298.8866 -95.0724 -61.5545 558059.5242 6.4136 6.3793 PRESSURE: 151120 -79.0514 -27.4991 313.222 -39.6153 2.34401 66.1245 160.831 37.8275 17.8168 GPRESSURE: 151120 -32.9243 32.9085 301.116 -7.10199 36.4969 88.9579 146.072 67.4898 30.9492 PRESSAVG: 151120 -121.99 -15.2655 197.834 -45.3337 -29.7427 26.3162 77.7275 19.8644 31.9248 GPRESSAVG: 151120 -121.899 -8.53978 191.465 -41.6609 -30.3598 12.6651 82.1738 35.9514 31.3434 TIMING: 151120 CPU: 457.78, 0.00294409/step Wall: 457.78, 0.00294409/step, 0.285315 hours remaining, 205.664062 MB of memory in use. ENERGY: 151120 724.7970 2050.4374 2010.3462 130.6443 -206308.2830 17791.5120 114.0471 0.0000 34405.0717 -149081.4273 300.4680 -183486.4990 -148981.8443 299.8327 -19.6302 11.5073 558194.6256 -39.9359 -40.3050 PRESSURE: 151160 -98.3595 -196.162 211.769 -172.004 -95.8571 124.195 30.8346 182.052 -146.737 GPRESSURE: 151160 -82.8511 -233.565 225.063 -181.034 -53.75 165.155 -6.14944 173.96 -106.577 PRESSAVG: 151160 -98.7753 8.83213 235.352 12.9254 -8.69741 78.7081 69.8232 86.8361 22.9337 GPRESSAVG: 151160 -104.811 1.67284 241.283 7.17097 -0.549014 87.863 70.401 74.3283 21.298 TIMING: 151160 CPU: 457.896, 0.00289698/step Wall: 457.896, 0.00289698/step, 0.280717 hours remaining, 205.664062 MB of memory in use. ENERGY: 151160 759.9347 2118.5288 1965.9294 125.0893 -205961.6910 17621.8632 112.2188 0.0000 34078.6215 -149179.5051 297.6171 -183258.1267 -149088.6473 298.6648 -113.6511 -81.0593 558572.1367 -28.1797 -28.0208 PRESSURE: 151200 63.4334 -34.4448 116.145 -5.42418 41.5823 73.7716 -32.7607 34.9994 151.321 GPRESSURE: 151200 85.9959 4.32623 129.486 0.819965 92.9153 122.926 -52.6534 53.685 169.08 PRESSAVG: 151200 -12.4077 -74.5799 180.029 -40.5895 -13.3034 54.3402 -10.0823 75.752 149.898 GPRESSAVG: 151200 -9.46011 -70.1293 177.392 -43.4411 -9.95582 54.3064 -10.2447 81.1872 142.131 TIMING: 151200 CPU: 458.014, 0.00294562/step Wall: 458.014, 0.00294562/step, 0.285398 hours remaining, 205.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 151200 751.6671 2077.4446 1967.7978 120.0881 -206407.3113 18099.6606 114.1497 0.0000 34065.6142 -149210.8893 297.5035 -183276.5035 -149117.8910 298.2740 85.4457 115.9970 558986.5658 41.3956 40.9051 PRESSURE: 151240 -10.241 -53.3711 15.1925 -30.8635 -77.1352 32.4481 28.773 -105.121 146.773 GPRESSURE: 151240 24.3947 -94.0604 -83.086 22.5279 -99.8166 19.1703 34.0967 -187.316 213.014 PRESSAVG: 151240 -40.1562 -29.9851 5.59659 -4.81913 -85.1574 91.4037 -58.102 -0.653445 -8.87674 GPRESSAVG: 151240 -32.721 -33.1215 1.48396 4.32467 -94.5388 89.1128 -61.4545 -2.59172 -6.57647 TIMING: 151240 CPU: 458.132, 0.00295092/step Wall: 458.132, 0.00295093/step, 0.285879 hours remaining, 205.664062 MB of memory in use. ENERGY: 151240 713.2351 2091.4071 1986.3826 107.1299 -206336.7097 17939.1026 122.1592 0.0000 34176.6325 -149200.6608 298.4730 -183377.2933 -149106.4531 297.9634 19.7989 45.8640 559350.3595 -44.7301 -44.6121 PRESSURE: 151280 120.387 -54.3908 -81.4999 -102.583 -29.7452 104.261 47.5825 -68.172 2.85339 GPRESSURE: 151280 117.21 37.3096 -143.173 -76.0464 -29.4493 182.388 117.487 -156.041 96.9258 PRESSAVG: 151280 118.192 65.5086 -55.2663 52.476 -11.5681 80.5353 14.1785 -79.4529 -113.291 GPRESSAVG: 151280 102.662 65.8716 -49.282 49.4321 -5.92185 87.8275 12.9508 -97.1769 -103.242 TIMING: 151280 CPU: 458.248, 0.00290648/step Wall: 458.248, 0.00290648/step, 0.281541 hours remaining, 205.664062 MB of memory in use. ENERGY: 151280 736.1375 2062.9232 1987.3824 127.1507 -206461.6463 18000.1159 115.7921 0.0000 34166.1051 -149266.0395 298.3811 -183432.1445 -149163.0632 298.9409 31.1650 61.5622 558632.7301 -2.2224 -2.1674 PRESSURE: 151320 154.234 56.8613 -136.304 53.307 327.584 55.9016 3.28115 -30.3927 117.286 GPRESSURE: 151320 162.293 2.77822 -175.619 51.8833 352.611 9.62035 -63.4277 -52.2292 182.07 PRESSAVG: 151320 -99.769 -57.6269 -171.996 -83.4497 80.0288 83.3724 -25.0953 -54.4517 31.9244 GPRESSAVG: 151320 -89.8045 -48.1436 -180.934 -85.5367 80.4242 81.2475 -23.2477 -34.8885 23.1513 TIMING: 151320 CPU: 458.366, 0.00294617/step Wall: 458.366, 0.00294617/step, 0.285353 hours remaining, 205.664062 MB of memory in use. ENERGY: 151320 764.2626 2062.1862 1993.6777 109.9601 -206640.3471 18385.2404 108.5881 0.0000 34012.2108 -149204.2212 297.0371 -183216.4320 -149115.2970 298.0791 199.7013 232.3249 557745.1098 4.0614 4.5903 PRESSURE: 151360 -108.222 -77.2099 -78.9942 -69.0286 -15.2837 -205.736 -4.61912 -119.58 -200.926 GPRESSURE: 151360 -67.5715 -84.473 -109.47 -51.2024 -6.66224 -152.286 61.4896 -34.9161 -152.542 PRESSAVG: 151360 6.13162 -61.5676 -189.782 -62.3359 172.412 -199.604 -77.0282 -200.481 -86.8833 GPRESSAVG: 151360 6.25304 -67.1006 -181.157 -63.2351 170.812 -210.2 -65.7845 -194.836 -85.1689 TIMING: 151360 CPU: 458.483, 0.00293427/step Wall: 458.483, 0.00293427/step, 0.284168 hours remaining, 205.664062 MB of memory in use. ENERGY: 151360 751.3267 2026.8366 2001.4448 125.6610 -206271.0316 17847.8129 112.5960 0.0000 34171.9438 -149233.4097 298.4321 -183405.3535 -149136.8327 298.2461 -108.1437 -75.5921 558345.1050 30.5533 30.6320 PRESSURE: 151400 83.4452 -114.425 95.2246 -106.973 53.4881 38.8917 47.9814 174.439 -93.9247 GPRESSURE: 151400 125.346 -80.3514 14.8818 -127.807 66.2373 55.9593 74.183 208.957 -50.2422 PRESSAVG: 151400 -26.0153 -94.9648 48.7852 -83.8906 -94.9354 -92.5926 60.0859 35.8673 -24.5134 GPRESSAVG: 151400 -27.5915 -94.7245 42.2 -93.2423 -99.424 -87.6914 51.7856 30.91 -16.8531 TIMING: 151400 CPU: 458.601, 0.00294386/step Wall: 458.601, 0.00294386/step, 0.285064 hours remaining, 205.664062 MB of memory in use. ENERGY: 151400 746.5841 2039.4898 1998.8959 115.2852 -206511.3787 18022.8094 101.9659 0.0000 34219.4512 -149266.8970 298.8470 -183486.3483 -149174.4646 298.6128 14.3362 47.1138 557417.8639 -48.4880 -47.9562 PRESSURE: 151440 217.183 71.8644 212.208 45.8168 252.815 -245.428 153.247 -213.959 33.8454 GPRESSURE: 151440 247.301 55.0623 229.566 67.2086 303.61 -230.38 191.986 -211.106 43.8619 PRESSAVG: 151440 -49.1155 -62.5286 102.035 -69.3073 27.0491 -74.1237 30.106 17.6942 50.065 GPRESSAVG: 151440 -45.5647 -64.364 114.051 -53.7156 30.9136 -72.5988 27.7413 12.0607 42.0266 TIMING: 151440 CPU: 458.718, 0.00293651/step Wall: 458.718, 0.00293651/step, 0.284319 hours remaining, 205.664062 MB of memory in use. ENERGY: 151440 725.1291 2083.0466 1975.1513 125.8132 -206449.0485 18045.2421 100.6503 0.0000 34240.0815 -149153.9344 299.0271 -183394.0159 -149058.0250 298.7036 167.9478 198.2577 557061.3434 9.3329 9.1252 PRESSURE: 151480 56.6164 -146.105 72.8839 -215.223 -41.2588 90.9734 94.8158 87.1855 -134.257 GPRESSURE: 151480 51.61 -166.578 26.483 -279.919 -71.142 111.133 46.5051 -26.693 -9.84836 PRESSAVG: 151480 20.2371 1.57756 121.574 -48.7989 -82.5109 -33.141 99.2867 -32.773 -78.434 GPRESSAVG: 151480 17.6604 4.68146 115.689 -52.5805 -82.4352 -33.0423 100.276 -31.1389 -76.0986 TIMING: 151480 CPU: 458.834, 0.00288884/step Wall: 458.834, 0.00288884/step, 0.279672 hours remaining, 205.664062 MB of memory in use. ENERGY: 151480 745.6081 2025.3026 1984.1251 112.8458 -206376.5601 17803.3265 112.8400 0.0000 34440.5774 -149151.9346 300.7781 -183592.5120 -149054.0088 298.9404 -39.6332 -9.7934 557764.1967 -46.9026 -46.9578 PRESSURE: 151520 32.1212 128.229 -99.1886 29.9891 4.93088 -92.9954 -83.5841 -47.7889 -185.098 GPRESSURE: 151520 84.0547 159.755 -100.536 -5.58032 11.9379 -118.298 82.443 -36.2847 -144.694 PRESSAVG: 151520 131.049 -56.1547 0.760997 -142.853 56.9068 7.25665 36.0708 28.8315 -123.227 GPRESSAVG: 151520 133.488 -47.6106 -0.653396 -150.778 59.8223 15.5296 42.8682 30.7513 -128.862 TIMING: 151520 CPU: 458.951, 0.0029251/step Wall: 458.951, 0.0029251/step, 0.28315 hours remaining, 205.664062 MB of memory in use. ENERGY: 151520 758.7076 2105.6313 1993.2596 114.2061 -206517.1277 17978.8073 117.4415 0.0000 34308.8296 -149140.2446 299.6275 -183449.0743 -149045.9749 299.9143 -49.3486 -16.2338 558528.5034 21.5760 21.4827 PRESSURE: 151560 217.604 131.929 51.501 13.3433 -78.5269 122.783 61.4779 180.472 -80.3408 GPRESSURE: 151560 218.531 72.1863 97.0588 -19.3362 -29.2487 60.0674 17.996 211.489 -10.9498 PRESSAVG: 151560 90.3455 133.493 34.1579 21.9328 -5.47037 -87.4754 28.9018 -22.3349 -50.4892 GPRESSAVG: 151560 86.0225 116.469 37.8707 40.5139 -3.38385 -98.91 22.2084 -12.1578 -48.425 TIMING: 151560 CPU: 459.069, 0.00294632/step Wall: 459.069, 0.00294632/step, 0.285171 hours remaining, 205.664062 MB of memory in use. ENERGY: 151560 744.3419 2039.8489 1980.4211 120.7049 -206417.0841 17982.5678 113.1650 0.0000 34364.3818 -149071.6528 300.1127 -183436.0345 -148971.2503 300.3339 19.5788 59.4440 558946.0192 11.4620 11.4046 PRESSURE: 151600 377.263 68.7914 -117.674 -16.984 77.1119 -47.6247 -14.7809 -40.436 208.446 GPRESSURE: 151600 376.511 74.4726 -146.268 29.0849 127.437 -62.6863 -19.0708 -3.59116 256.509 PRESSAVG: 151600 105.577 -22.0519 -99.0492 -130.806 -83.1468 7.78413 -37.608 30.2547 5.91331 GPRESSAVG: 151600 109.973 -17.321 -102.367 -145.063 -91.0431 8.54788 -43.4044 23.8617 9.76012 TIMING: 151600 CPU: 459.186, 0.00291785/step Wall: 459.186, 0.00291785/step, 0.282383 hours remaining, 205.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 151600 724.9894 2040.1196 2004.4329 118.7263 -206865.2881 18237.2728 109.1974 0.0000 34593.9728 -149036.5770 302.1178 -183630.5498 -148941.8508 300.3107 220.9403 253.4860 557200.4853 9.4478 9.5634 PRESSURE: 151640 -172.835 -44.2272 9.60167 -42.9577 266.531 74.108 101.297 -34.0648 158.733 GPRESSURE: 151640 -120.194 -102.553 31.7367 -12.9861 239.596 66.4126 -19.6877 -37.5821 239.99 PRESSAVG: 151640 -37.6343 5.78985 -125.876 -33.469 -56.9379 73.2394 -27.6853 16.9472 99.2137 GPRESSAVG: 151640 -39.3355 5.75441 -128.526 -29.7218 -54.3387 73.9687 -21.0217 11.6373 97.2031 TIMING: 151640 CPU: 459.303, 0.00293675/step Wall: 459.303, 0.00293675/step, 0.28418 hours remaining, 205.664062 MB of memory in use. ENERGY: 151640 757.4847 2104.6651 2008.6161 118.5275 -206479.9831 18025.7613 116.9041 0.0000 34324.9337 -149023.0906 299.7682 -183348.0243 -148935.2744 299.9539 84.1429 119.7971 557856.9875 1.5472 1.1763 PRESSURE: 151680 123.288 -93.9461 -8.09365 -6.50216 -1.9169 -80.0508 8.82509 -229.279 -150.503 GPRESSURE: 151680 164.623 -52.3591 -7.39494 -26.3583 29.4154 -15.4504 -44.8848 -191.47 -131.02 PRESSAVG: 151680 74.8397 52.9799 -98.3507 95.2751 13.8598 86.3666 -47.6492 -36.589 28.4982 GPRESSAVG: 151680 76.0912 53.0194 -96.863 90.2696 14.0707 85.0405 -43.9417 -24.2427 26.4916 TIMING: 151680 CPU: 459.42, 0.00291693/step Wall: 459.42, 0.00291693/step, 0.28223 hours remaining, 205.664062 MB of memory in use. ENERGY: 151680 742.2844 2044.0309 1994.9812 114.3245 -206262.2942 18021.1517 119.3557 0.0000 34182.5327 -149043.6330 298.5246 -183226.1658 -148946.0394 299.4059 -9.7103 21.0061 559320.5458 39.0659 38.8845 PRESSURE: 151720 34.8432 -45.9231 -142.831 62.0984 83.1767 63.9051 -203.346 -31.1593 -97.3232 GPRESSURE: 151720 54.228 -8.83549 -256.179 7.68061 136.483 25.8916 -117.368 -21.4264 -60.7515 PRESSAVG: 151720 -146.58 -124.38 -91.0582 -17.1193 120.447 47.0627 -121.482 -93.7649 -79.311 GPRESSAVG: 151720 -150.519 -114.703 -91.5593 -17.8517 122.347 52.8619 -127.397 -110.589 -74.917 TIMING: 151720 CPU: 459.536, 0.00291011/step Wall: 459.536, 0.00291011/step, 0.281537 hours remaining, 205.664062 MB of memory in use. ENERGY: 151720 758.3396 2081.6376 1988.6651 110.2622 -206346.4066 18075.2238 115.7819 0.0000 34211.2383 -149005.2581 298.7753 -183216.4964 -148901.9249 298.8610 6.8989 43.3198 559207.4597 -35.1480 -34.3629 PRESSURE: 151760 -130.481 -81.0908 -136.428 13.615 -164.931 40.0313 -246.946 -67.5751 65.0908 GPRESSURE: 151760 -98.0788 -112.506 -214.08 12.9449 -101.512 63.3292 -296.308 -50.7573 59.7014 PRESSAVG: 151760 -2.91944 -59.145 -99.6129 50.1722 -31.3731 27.7432 -181.491 -67.0175 -10.2004 GPRESSAVG: 151760 -2.61284 -66.3192 -101.45 53.7984 -30.1784 26.4982 -182.846 -64.0398 -12.2566 TIMING: 151760 CPU: 459.653, 0.0029315/step Wall: 459.653, 0.0029315/step, 0.283574 hours remaining, 205.664062 MB of memory in use. ENERGY: 151760 761.1806 2088.5687 1972.3603 127.7867 -205942.7581 17919.0057 112.2384 0.0000 34050.1771 -148911.4407 297.3687 -182961.6177 -148816.7897 299.3299 -76.7738 -46.6299 559907.6359 -14.8310 -15.0160 PRESSURE: 151800 163.596 151.905 211.078 138.686 98.3165 123.819 111.417 119.688 100.321 GPRESSURE: 151800 202.358 140.47 161.736 140.059 166.071 101.741 90.8563 152.114 105.46 PRESSAVG: 151800 -55.4168 38.4059 -26.8482 73.8544 41.5231 95.2737 -142.91 26.9385 151.731 GPRESSAVG: 151800 -51.8015 38.7292 -19.8338 72.5827 38.8084 90.4591 -139.848 26.7488 152.88 TIMING: 151800 CPU: 459.77, 0.00291682/step Wall: 459.77, 0.00291683/step, 0.282122 hours remaining, 205.664062 MB of memory in use. ENERGY: 151800 747.7511 2105.2392 1994.7994 111.6114 -206315.4017 18123.5788 114.7476 0.0000 34184.5169 -148933.1574 298.5419 -183117.6742 -148840.7686 299.6015 120.7446 157.9632 558617.8389 45.9459 46.6289 PRESSURE: 151840 -102.018 86.3518 4.06556 36.7129 -40.0715 -113.793 -14.1008 99.4094 -100.212 GPRESSURE: 151840 -88.5992 73.2926 60.7241 71.867 -10.0257 -195.163 -80.8058 96.9863 -51.3841 PRESSAVG: 151840 14.3773 107.695 195.232 59.1463 -64.4601 -67.6224 137.181 40.998 29.0481 GPRESSAVG: 151840 13.4747 106.247 197.417 60.3972 -62.5635 -71.4765 137.427 46.6644 28.1846 TIMING: 151840 CPU: 459.889, 0.00297845/step Wall: 459.889, 0.00297845/step, 0.288049 hours remaining, 205.664062 MB of memory in use. ENERGY: 151840 756.2992 2023.1795 2001.7896 120.4933 -205825.9047 17630.9242 117.1192 0.0000 34247.9324 -148928.1674 299.0957 -183176.0997 -148830.0178 299.2195 -80.7674 -50.0030 558485.4807 -7.0116 -6.9681 PRESSURE: 151880 -127.565 72.7107 -52.4856 24.7015 -335.134 -173.856 -57.3272 34.6182 -148.001 GPRESSURE: 151880 -92.0228 47.6587 -45.0168 78.8354 -282.916 -240.876 -52.9951 4.7676 -124.746 PRESSAVG: 151880 -5.02585 4.15666 15.3676 -35.9129 -106.307 -205.082 6.21726 37.3831 31.913 GPRESSAVG: 151880 -0.687895 3.72561 14.9059 -37.054 -109.624 -196.014 5.00544 37.1935 29.9867 TIMING: 151880 CPU: 460.006, 0.0029274/step Wall: 460.006, 0.0029274/step, 0.28308 hours remaining, 205.664062 MB of memory in use. ENERGY: 151880 775.2922 2042.6392 2008.4636 112.9087 -205898.5462 17652.9344 123.4909 0.0000 34300.8112 -148882.0061 299.5575 -183182.8173 -148783.8269 299.3409 -203.5666 -166.5614 558047.3473 -26.4732 -26.7751 PRESSURE: 151920 -3.26793 33.406 -290.707 -23.0188 -3.24281 -25.837 -283.633 52.0197 -214.707 GPRESSURE: 151920 -6.46213 112.675 -332.705 -9.79956 -31.6849 -83.7138 -224.164 40.5246 -87.703 PRESSAVG: 151920 10.909 116.918 -52.7659 58.8645 -122.405 -136.86 -47.1933 -6.80914 16.8439 GPRESSAVG: 151920 7.33206 116.106 -56.2118 59.7084 -119.348 -139.699 -42.6059 -14.0415 17.1792 TIMING: 151920 CPU: 460.123, 0.00292488/step Wall: 460.123, 0.00292488/step, 0.282803 hours remaining, 205.664062 MB of memory in use. ENERGY: 151920 743.3365 2029.1578 2010.7911 111.7503 -205807.8227 17625.1961 120.6745 0.0000 34330.3600 -148836.5564 299.8156 -183166.9164 -148744.4044 299.0068 -73.7393 -41.9500 557596.8418 -31.5507 -31.6121 PRESSURE: 151960 60.2849 116.573 106.032 70.0086 -298.972 -250.255 16.0285 -331.464 -76.0372 GPRESSURE: 151960 106.071 61.5639 221.513 94.4666 -258.696 -268.854 26.2311 -307.834 -61.3665 PRESSAVG: 151960 129.551 107.167 -41.2763 62.6863 -161.689 -171.015 -93.1361 -167.469 8.91997 GPRESSAVG: 151960 128.219 115.651 -39.4727 71.2083 -162.055 -164.205 -100.415 -163.401 10.923 TIMING: 151960 CPU: 460.241, 0.00293369/step Wall: 460.241, 0.00293369/step, 0.283622 hours remaining, 205.664062 MB of memory in use. ENERGY: 151960 739.1164 2061.1846 1975.3126 115.1946 -205742.1351 17661.9039 120.5319 0.0000 34272.9560 -148795.9351 299.3142 -183068.8911 -148703.5959 300.1966 -104.9081 -71.3304 557049.7465 -7.7395 -7.6375 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 152000 WRITING COORDINATES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 152000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 152000 -251.284 -28.8909 16.3905 -92.015 -96.7168 -14.0346 -53.1841 -178.685 -141.563 GPRESSURE: 152000 -163.919 -49.886 96.0719 -86.9283 -103.108 55.5946 -140.543 -249.609 -131.114 PRESSAVG: 152000 104.606 77.2883 4.00399 19.026 51.7626 -76.5064 -71.7859 -213.843 0.327276 GPRESSAVG: 152000 105.2 78.9403 2.075 9.41507 51.1302 -80.6818 -67.0137 -221.474 -0.561063 TIMING: 152000 CPU: 460.526, 0.00712906/step Wall: 460.526, 0.00712906/step, 0.689142 hours remaining, 205.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 152000 740.5090 2109.2769 1986.3696 112.2939 -205794.0783 17675.9161 119.1493 0.0000 34305.1789 -148745.3845 299.5957 -183050.5635 -148646.6331 299.5214 -163.1880 -132.7138 557553.8910 52.2318 51.9230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 152000 PRESSURE: 152040 -147.854 -113.017 -28.0302 -78.3657 56.9608 140.146 -95.2104 4.02448 -433.014 GPRESSURE: 152040 -114.019 -78.3342 -52.7544 -98.7759 93.777 65.7571 -84.7601 7.79951 -402.345 PRESSAVG: 152040 19.4835 66.0101 65.0637 46.7428 -47.7364 -53.3381 -2.98617 -222.535 -49.5865 GPRESSAVG: 152040 15.8002 65.5228 59.5907 46.9839 -47.746 -51.6018 -9.31182 -219.606 -46.6757 TIMING: 152040 CPU: 460.687, 0.0040165/step Wall: 460.687, 0.0040165/step, 0.388217 hours remaining, 205.664062 MB of memory in use. ENERGY: 152040 728.7378 2116.9797 1975.8819 111.6204 -205586.5568 17534.2981 117.5017 0.0000 34178.0707 -148823.4665 298.4856 -183001.5372 -148726.8996 299.6399 -174.6357 -140.8624 557804.7714 -25.9465 -26.2072 PRESSURE: 152080 -1.86356 -83.3916 -60.5544 -8.93154 56.9065 45.4139 -14.9087 -54.0375 -17.7925 GPRESSURE: 152080 24.8222 -87.8376 6.05767 10.7313 112.529 11.6826 -76.7313 -62.6059 8.7531 PRESSAVG: 152080 -28.8121 -23.7762 -119.735 30.7993 22.8922 159.753 -125.141 54.9181 25.334 GPRESSAVG: 152080 -22.8496 -24.7845 -124.857 36.0702 21.9438 148.02 -121.182 67.4109 21.8644 TIMING: 152080 CPU: 460.805, 0.00295092/step Wall: 460.805, 0.00295092/step, 0.28519 hours remaining, 205.664062 MB of memory in use. ENERGY: 152080 711.8197 2093.9817 1971.6445 117.5295 -206033.0052 17761.5186 114.1550 0.0000 34386.9859 -148875.3702 300.3101 -183262.3562 -148780.1667 299.7768 12.4168 48.7013 556521.7160 6.4714 6.9862 PRESSURE: 152120 133.48 -140.188 -11.774 -82.3059 -151.848 58.8099 99.6492 75.8161 358.554 GPRESSURE: 152120 215.059 -92.891 9.31884 -46.8282 -160.703 58.2322 138.908 21.3856 385.806 PRESSAVG: 152120 -2.22416 -9.59727 -89.6331 60.6807 -17.257 91.1637 -5.278 41.847 -8.97644 GPRESSAVG: 152120 2.40154 -18.4577 -80.1226 58.3531 -18.8999 98.1204 -2.31759 30.7213 -11.829 TIMING: 152120 CPU: 460.921, 0.00291714/step Wall: 460.921, 0.00291714/step, 0.281893 hours remaining, 205.664062 MB of memory in use. ENERGY: 152120 701.4213 2049.3949 1983.5230 123.9928 -206132.4383 17986.5265 110.1328 0.0000 34293.7424 -148883.7047 299.4958 -183177.4470 -148791.2665 299.0457 113.3951 146.7208 556391.4311 -9.4859 -9.4425 PRESSURE: 152160 -92.1826 -35.2996 -135.746 52.0303 87.9894 -33.58 23.2452 96.3912 16.9371 GPRESSURE: 152160 -53.6575 -39.1946 -74.1389 88.6775 107.118 13.7826 -77.3892 145.694 58.214 PRESSAVG: 152160 31.0199 -2.16954 -45.476 65.8782 105.826 -126.103 84.9565 -43.5069 -55.9343 GPRESSAVG: 152160 26.3303 -0.397754 -44.4112 66.8117 105.633 -116.367 79.9983 -50.3675 -50.6214 TIMING: 152160 CPU: 461.037, 0.00289/step Wall: 461.037, 0.00289/step, 0.279238 hours remaining, 205.664062 MB of memory in use. ENERGY: 152160 740.2640 2081.7677 1978.4363 105.4036 -205939.5961 17760.8497 116.3163 0.0000 34339.1406 -148817.4179 299.8923 -183156.5585 -148714.7947 299.5865 4.2480 37.2249 557188.1730 26.9706 27.1139 PRESSURE: 152200 197.842 -15.5395 -129.506 91.3194 236.059 176.095 61.425 327.468 -5.52641 GPRESSURE: 152200 297.708 -67.3649 -190.428 116.687 179.927 174.093 149.793 295.477 52.9541 PRESSAVG: 152200 -5.93349 15.8853 -29.7764 119.505 76.5315 -48.2428 150.458 105.639 30.5307 GPRESSAVG: 152200 -6.55568 21.529 -36.6844 112.84 76.7457 -59.3413 160.199 123.746 31.3477 TIMING: 152200 CPU: 461.155, 0.00294761/step Wall: 461.155, 0.00294761/step, 0.284772 hours remaining, 205.664062 MB of memory in use. ENERGY: 152200 702.2422 2075.2694 1987.5928 116.3286 -206031.4412 17859.9829 122.1444 0.0000 34335.7359 -148832.1450 299.8625 -183167.8809 -148732.9462 299.6750 142.7915 176.8630 556934.0817 33.7096 33.8459 PRESSURE: 152240 42.9991 -113.143 27.9077 -30.4598 -52.6411 59.1549 167.614 178.651 41.8139 GPRESSURE: 152240 56.7996 -62.9775 -4.39161 -79.8334 2.66568 77.2094 164.141 157.036 75.1711 PRESSAVG: 152240 8.07798 -88.5621 -131.194 10.2865 86.96 -1.72117 56.3086 137.091 -150.207 GPRESSAVG: 152240 6.50788 -90.4116 -129.438 18.0951 91.564 4.76843 49.0932 135.742 -152.145 TIMING: 152240 CPU: 461.272, 0.00293662/step Wall: 461.272, 0.00293662/step, 0.283677 hours remaining, 205.664062 MB of memory in use. ENERGY: 152240 747.9641 2089.1433 1956.3306 103.1802 -205964.6742 17960.1022 115.3139 0.0000 34121.4948 -148871.1450 297.9915 -182992.6399 -148767.5855 299.0809 10.7240 44.8788 557107.8714 -18.3897 -18.0244 PRESSURE: 152280 -201.857 58.2822 -124.327 30.4382 109.667 30.3524 -78.6587 -21.7509 -73.1816 GPRESSURE: 152280 -182.512 23.3154 -95.0876 56.3492 119.018 -14.6709 -138.937 -23.4987 3.18641 PRESSAVG: 152280 -91.7371 -29.2828 -24.7023 6.45997 34.7644 9.98978 61.6321 32.5191 42.9817 GPRESSAVG: 152280 -90.4713 -26.3764 -11.5834 -4.95789 37.53 9.19956 54.2585 25.4343 39.227 TIMING: 152280 CPU: 461.39, 0.0029457/step Wall: 461.39, 0.0029457/step, 0.284522 hours remaining, 205.664062 MB of memory in use. ENERGY: 152280 734.1478 2114.9447 1975.3719 119.5269 -205869.3508 17672.6044 108.8137 0.0000 34310.3893 -148833.5521 299.6412 -183143.9414 -148737.9388 300.2323 -55.1238 -20.1027 557020.9813 -4.6637 -4.5714 LDB: ============= START OF LOAD BALANCING ============== 464.8 LDB: ============== END OF LOAD BALANCING =============== 464.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 464.802 PRESSURE: 152320 207.987 4.08318 0.322054 -102.131 -35.1364 224.56 25.4326 104.675 274.76 GPRESSURE: 152320 128.425 -70.4774 40.1208 -11.6882 -11.358 157.169 25.9175 135.198 424.859 PRESSAVG: 152320 -126.962 -17.8845 -28.6384 -94.4049 50.6155 164.095 8.00875 81.8568 95.0182 GPRESSAVG: 152320 -128.902 -26.8765 -39.4134 -81.4179 45.2795 150.003 14.7496 91.1723 102.285 TIMING: 152320 CPU: 461.509, 0.00297192/step Wall: 461.509, 0.00297192/step, 0.287022 hours remaining, 204.488281 MB of memory in use. ENERGY: 152320 740.6431 2078.0902 1989.4294 117.4766 -206300.9388 17884.3028 114.5371 0.0000 34536.5613 -148839.8984 301.6164 -183376.4597 -148745.3452 299.9275 149.2034 180.6421 556615.6076 6.2239 6.2206 PRESSURE: 152360 -161.9 48.9288 128.089 -82.6947 -31.9163 -18.5313 -5.07355 -75.7597 134.822 GPRESSURE: 152360 -137.944 -36.9548 92.4323 -15.4459 35.9761 13.5781 26.5727 -60.044 145.369 PRESSAVG: 152360 10.3067 35.7862 46.3284 -102.442 -58.8842 134.494 -3.33211 42.6801 58.0356 GPRESSAVG: 152360 8.98542 42.4681 43.8023 -110.091 -58.924 142.525 -11.4109 48.0824 58.4822 TIMING: 152360 CPU: 461.627, 0.00295255/step Wall: 461.627, 0.00295255/step, 0.285118 hours remaining, 204.488281 MB of memory in use. ENERGY: 152360 733.2230 2039.3696 1975.5598 109.7128 -205956.1241 17756.0278 114.3424 0.0000 34384.6104 -148843.2784 300.2894 -183227.8889 -148740.6999 299.9952 -19.6649 14.4671 557203.1489 3.1527 2.8479 LDB: ============= START OF LOAD BALANCING ============== 465.096 LDB: Largest compute 4820 load 0.029433 is 25.0% of average load 0.117530 LDB: Average compute 0.001720 is 1.5% of average load 0.117530 LDB: TIME 465.098 LOAD: AVG 0.11753 MAX 0.160284 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.488 MB LDB: TIME 465.099 LOAD: AVG 0.11753 MAX 0.160284 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.488 MB LDB: TIME 465.099 LOAD: AVG 0.11753 MAX 0.160284 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.488 MB LDB: ============== END OF LOAD BALANCING =============== 465.101 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 465.105 PRESSURE: 152400 317.767 255.095 74.2016 254.276 112.949 111.512 -106.543 65.2086 287.89 GPRESSURE: 152400 331.641 149.567 31.9114 260.225 142.154 71.3587 -133.297 9.06916 332.864 PRESSAVG: 152400 -154.63 32.924 120.202 -31.2376 121.77 60.373 -50.364 5.86178 106.302 GPRESSAVG: 152400 -156.842 32.2793 128.157 -18.5696 124.81 64.8942 -46.991 -13.4534 105.065 TIMING: 152400 CPU: 461.754, 0.00317587/step Wall: 461.754, 0.00317587/step, 0.306648 hours remaining, 204.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 152400 696.5975 2072.7338 1995.8083 113.6560 -206218.7258 17970.2580 107.0307 0.0000 34295.3172 -148967.3243 299.5095 -183262.6415 -148875.2381 299.3153 239.5354 268.8864 556322.4160 24.4804 24.3442 PRESSURE: 152440 -136.836 -179.403 248.543 -71.1598 227.603 -94.2183 86.3456 -73.8796 -81.2513 GPRESSURE: 152440 -116.374 -224.216 251.198 -121.976 255.677 28.058 119.68 -158.613 -24.3829 PRESSAVG: 152440 15.9988 2.15066 140.791 58.6648 34.0883 7.60679 -32.0949 -7.89066 2.72356 GPRESSAVG: 152440 15.7659 -1.36877 124.741 58.8365 34.3887 6.61511 -20.6468 0.371818 3.52354 TIMING: 152440 CPU: 461.871, 0.0029342/step Wall: 461.871, 0.0029342/step, 0.283281 hours remaining, 204.179688 MB of memory in use. ENERGY: 152440 736.3093 2013.6690 1979.3311 116.6631 -206019.5847 17670.7667 112.8633 0.0000 34390.1131 -148999.8691 300.3374 -183389.9822 -148897.1830 299.3079 3.1719 38.3066 556756.9643 17.6035 17.8927 PRESSURE: 152480 27.2576 -73.167 46.779 10.7029 177.258 58.9656 -86.1628 -51.1473 -170.41 GPRESSURE: 152480 61.3045 -173.414 44.9696 38.4203 186.312 11.2721 -54.1621 -52.8275 -128.344 PRESSAVG: 152480 -63.8374 -132.251 198.428 -32.3679 226.834 -18.6513 46.6627 -51.7274 -169.489 GPRESSAVG: 152480 -59.8645 -131.014 204.231 -37.2756 222.748 -23.3879 43.7492 -52.4958 -170.091 TIMING: 152480 CPU: 461.988, 0.002923/step Wall: 461.988, 0.002923/step, 0.282167 hours remaining, 204.179688 MB of memory in use. ENERGY: 152480 747.2197 2130.9038 1997.5405 107.3539 -206296.6534 17921.5685 114.5871 0.0000 34249.7120 -149027.7679 299.1113 -183277.4799 -148931.7998 299.4019 11.3688 39.7574 556864.5480 -2.1644 -2.4025 PRESSURE: 152520 59.1049 -56.1603 211.148 39.5677 141.754 130.857 149.785 -8.51471 -9.35448 GPRESSURE: 152520 177.37 -107.222 236.594 128.529 163.096 50.9895 151.109 1.79543 -51.9362 PRESSAVG: 152520 145.176 -60.4203 70.5036 27.6174 88.9002 69.1758 -26.6388 -71.7236 -266.644 GPRESSAVG: 152520 149.838 -60.4517 78.7336 20.7679 91.5576 80.4527 -42.6007 -82.1369 -272.985 TIMING: 152520 CPU: 462.105, 0.00290738/step Wall: 462.105, 0.00290738/step, 0.280627 hours remaining, 204.179688 MB of memory in use. ENERGY: 152520 687.0401 2059.0546 1965.4838 115.7342 -206235.8036 17959.2197 112.4679 0.0000 34324.1120 -149012.6914 299.7610 -183336.8034 -148913.4464 299.6994 63.8349 96.1765 556993.2460 -10.8561 -10.5298 PRESSURE: 152560 146.856 -118.27 -58.8102 -51.7702 -53.1669 -44.4054 -51.0648 -99.5824 -58.8363 GPRESSURE: 152560 203.893 -221.264 22.7958 -145.256 -76.2726 -47.0747 -38.3563 -77.5039 7.1009 PRESSAVG: 152560 50.0017 -221.653 16.983 -141.232 139.228 25.0455 -14.5518 -71.8466 -118.49 GPRESSAVG: 152560 49.722 -220.617 8.73911 -139.354 137.98 21.6133 -8.2106 -66.1878 -117.132 TIMING: 152560 CPU: 462.223, 0.00294762/step Wall: 462.223, 0.00294762/step, 0.284478 hours remaining, 204.179688 MB of memory in use. ENERGY: 152560 743.1293 2094.7890 2004.0866 111.6247 -206082.0387 17843.7200 119.6664 0.0000 34206.0050 -148959.0177 298.7295 -183165.0227 -148858.6759 299.8624 11.6175 44.9071 556563.7862 23.5798 23.5233 PRESSURE: 152600 82.8846 -68.9762 -61.7076 -58.2439 -213.783 -230.27 83.744 -244.097 -240.202 GPRESSURE: 152600 169.615 -23.6238 -114.546 -70.0552 -244.064 -271.735 43.1431 -248.378 -213.07 PRESSAVG: 152600 158.765 -78.1554 -108.09 -42.5316 -44.0275 -30.3634 -24.4692 -52.5656 -133.869 GPRESSAVG: 152600 161.46 -69.1953 -111.562 -34.0086 -44.7141 -42.4194 -17.5179 -45.6434 -136.814 TIMING: 152600 CPU: 462.337, 0.00287157/step Wall: 462.337, 0.00287157/step, 0.277106 hours remaining, 204.179688 MB of memory in use. ENERGY: 152600 727.4201 2078.2827 1973.3534 109.3932 -205854.4891 17654.8823 107.9776 0.0000 34234.4830 -148968.6969 298.9783 -183203.1799 -148866.4679 298.8539 -123.7002 -95.8396 556882.1172 -6.3772 -6.6895 PRESSURE: 152640 -151.587 -194.947 -145.065 -208.101 56.8722 8.43534 -22.8951 -82.58 95.024 GPRESSURE: 152640 -133.716 -262.618 -100.685 -129.591 110.435 26.9232 32.2237 -71.4074 122.758 PRESSAVG: 152640 65.902 -99.502 -201.372 -104.01 -101.867 -29.5073 -35.2168 -81.4079 115.037 GPRESSAVG: 152640 66.1033 -110.334 -191.357 -99.4436 -100.813 -32.6542 -34.5609 -81.3115 114.9 TIMING: 152640 CPU: 462.453, 0.00287907/step Wall: 462.453, 0.00287907/step, 0.277798 hours remaining, 204.179688 MB of memory in use. ENERGY: 152640 732.0910 2064.7708 2021.8006 113.6563 -206059.9631 17878.6979 112.1019 0.0000 34187.4748 -148949.3697 298.5677 -183136.8445 -148849.6531 299.9502 0.1030 33.1593 557739.6727 26.3574 26.7302 PRESSURE: 152680 -198.348 51.5953 113.297 -13.1957 -216.503 72.1828 81.2817 63.1559 70.2974 GPRESSURE: 152680 -119.915 -1.95451 37.5877 49.7906 -210.48 49.6811 68.3907 60.6031 81.0971 PRESSAVG: 152680 -75.5885 -58.5674 -67.5286 -106.833 -26.663 82.7737 -26.661 38.7011 223.539 GPRESSAVG: 152680 -78.9179 -58.5495 -71.3133 -105.765 -27.3861 92.731 -28.0328 36.9821 228.089 TIMING: 152680 CPU: 462.568, 0.00289052/step Wall: 462.568, 0.00289052/step, 0.278871 hours remaining, 204.191406 MB of memory in use. ENERGY: 152680 741.3656 2054.3249 1982.1058 127.7616 -205942.8573 17676.1836 115.2152 0.0000 34228.5388 -149017.3619 298.9263 -183245.9006 -148913.1778 299.0084 -114.8512 -83.0991 558591.0173 40.4292 40.5949 PRESSURE: 152720 3.8953 10.2629 56.2499 -31.3299 -108.019 20.1053 -64.8562 101.317 -34.2361 GPRESSURE: 152720 82.5114 -76.3854 117.497 23.487 -139.292 118.116 -175.386 42.6522 33.5714 PRESSAVG: 152720 -36.6792 94.8915 79.6405 40.4987 -63.3637 47.652 10.9728 90.2867 -11.5571 GPRESSAVG: 152720 -40.5615 95.0533 82.3202 27.6306 -64.3728 47.6997 5.07299 90.5688 -6.5931 TIMING: 152720 CPU: 462.683, 0.00286486/step Wall: 462.683, 0.00286486/step, 0.276364 hours remaining, 204.191406 MB of memory in use. ENERGY: 152720 793.2156 2039.5017 1990.2678 111.4794 -205956.8791 17772.0677 111.2404 0.0000 34174.3583 -148964.7483 298.4532 -183139.1066 -148871.2172 298.6378 -46.1199 -7.7363 557812.4010 -37.2000 -37.1758 PRESSURE: 152760 151.593 152.02 174.932 114.785 72.646 -85.636 40.2897 72.164 26.2568 GPRESSURE: 152760 133.422 194.775 217.972 95.3619 108.64 -153.129 81.3625 69.8769 113.332 PRESSAVG: 152760 66.6381 96.835 102.335 63.3058 -84.986 -36.3483 -40.4647 75.9738 110.752 GPRESSAVG: 152760 64.1217 100.943 99.5168 65.083 -86.5656 -36.2731 -37.7348 86.3761 114.459 TIMING: 152760 CPU: 462.798, 0.00289192/step Wall: 462.798, 0.00289192/step, 0.278942 hours remaining, 204.191406 MB of memory in use. ENERGY: 152760 738.5825 2078.5307 1987.3801 118.2745 -206072.6932 17884.7010 110.1053 0.0000 34192.2707 -148962.8484 298.6096 -183155.1191 -148861.5016 299.0369 83.4985 118.4646 557260.5576 30.8014 30.6718 PRESSURE: 152800 5.05123 68.9204 249.301 54.5713 99.3691 -18.0414 159.051 86.9817 -69.3329 GPRESSURE: 152800 56.5142 2.44709 319.425 56.8659 90.3664 -22.1997 150.851 129.775 -5.88477 PRESSAVG: 152800 181.595 74.4266 245.14 49.0816 -67.7889 -10.8302 130.062 134.184 -79.5952 GPRESSAVG: 152800 185.731 71.5939 254.442 50.8885 -64.7774 -14.6606 134.395 125.346 -86.9431 TIMING: 152800 CPU: 462.914, 0.00289618/step Wall: 462.914, 0.00289618/step, 0.279321 hours remaining, 204.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 152800 693.9596 2061.8376 1976.3714 106.7220 -205937.2877 17749.3476 104.7254 0.0000 34246.7877 -148997.5364 299.0857 -183244.3241 -148897.0974 299.0488 11.6958 46.9986 557275.1096 11.4035 11.3368 PRESSURE: 152840 -64.7572 -84.7163 121.576 -61.8097 -51.2683 -150.285 74.0316 22.7735 -316.929 GPRESSURE: 152840 -77.1186 -103.001 155.156 -14.9025 7.22214 -52.6998 94.5289 -13.4019 -280.212 PRESSAVG: 152840 18.4069 -38.9127 238.759 -39.5254 74.0222 -25.7705 162.047 111.974 -137.197 GPRESSAVG: 152840 20.6078 -33.7342 229.55 -34.4599 74.3299 -22.4312 158.376 111.434 -139.193 TIMING: 152840 CPU: 463.03, 0.00290143/step Wall: 463.03, 0.00290143/step, 0.279795 hours remaining, 204.191406 MB of memory in use. ENERGY: 152840 713.7273 2080.1994 1990.5430 123.7377 -206022.7218 17633.5239 110.1609 0.0000 34314.9087 -149055.9210 299.6806 -183370.8297 -148956.9273 298.6005 -144.3182 -116.7029 557544.6754 -14.9225 -14.7518 PRESSURE: 152880 -181.778 -21.4937 121.62 52.7221 -83.3164 28.1733 158.016 208.667 -157.944 GPRESSURE: 152880 -108.926 -22.4009 118.052 22.5396 -63.5127 15.2399 197.722 185.309 -156.506 PRESSAVG: 152880 88.1556 -4.60612 98.1258 47.4955 121.794 -33.1616 98.368 139.602 -211.002 GPRESSAVG: 152880 88.7369 -17.8256 93.7092 45.1731 120.747 -30.9831 93.8428 132.711 -210.995 TIMING: 152880 CPU: 463.146, 0.00288783/step Wall: 463.146, 0.00288783/step, 0.278451 hours remaining, 204.191406 MB of memory in use. ENERGY: 152880 699.8186 2050.2607 2001.9709 108.7971 -206094.5150 17681.0326 113.5062 0.0000 34343.4652 -149095.6636 299.9300 -183439.1289 -148995.0219 299.4891 -141.0130 -109.6481 557899.2535 -0.3509 -0.5035 PRESSURE: 152920 -137.813 -130.807 32.26 -73.5127 -78.0788 -143.741 54.54 41.8978 130.641 GPRESSURE: 152920 -97.9989 -92.9359 20.6778 -60.4107 -37.0146 -140.404 71.5161 55.8901 149.327 PRESSAVG: 152920 -84.5627 -123.662 64.4215 -47.44 -7.02326 -151.291 111.651 38.3096 4.01708 GPRESSAVG: 152920 -87.245 -112.512 65.6158 -46.0959 -9.22555 -152.511 119.868 52.8437 9.97069 TIMING: 152920 CPU: 463.262, 0.00290071/step Wall: 463.262, 0.00290071/step, 0.27966 hours remaining, 204.191406 MB of memory in use. ENERGY: 152920 733.2338 2048.4572 1975.5740 118.8746 -205715.8764 17532.8101 112.4826 0.0000 34185.4164 -149009.0276 298.5497 -183194.4440 -148911.1752 298.7555 -28.4169 4.7712 557499.9026 -29.1896 -28.8333 PRESSURE: 152960 -173.132 77.7762 -5.48613 97.012 -28.1637 -3.18809 35.7317 48.0385 286.035 GPRESSURE: 152960 -81.6528 102.309 -12.6901 86.6939 -10.0261 -57.4922 78.0318 66.6221 286.549 PRESSAVG: 152960 -29.6765 -81.3231 -56.6026 -48.0814 -123.285 15.7804 -45.2169 137.301 196.707 GPRESSAVG: 152960 -31.6394 -79.8652 -57.6923 -54.1061 -120.025 17.2021 -47.4533 117.865 196.666 TIMING: 152960 CPU: 463.377, 0.00288807/step Wall: 463.377, 0.00288807/step, 0.27841 hours remaining, 204.191406 MB of memory in use. ENERGY: 152960 773.2187 2016.6584 1954.9042 119.6234 -206099.8680 17777.5052 110.9067 0.0000 34388.1488 -148958.9026 300.3203 -183347.0514 -148863.5364 299.0383 28.2464 64.9565 556783.3504 14.5816 15.0006 PRESSURE: 153000 -151.731 -81.0166 -167.606 -78.5781 217.875 27.3946 -115.613 -15.6493 10.3298 GPRESSURE: 153000 -190.469 -93.1154 -172.737 -83.3502 325.269 -13.1737 -81.4658 15.253 36.5251 PRESSAVG: 153000 -54.3961 -23.1022 -139.264 -9.82067 -10.6597 -8.88223 -69.4337 -4.62095 110.134 GPRESSAVG: 153000 -54.7614 -28.6461 -129.749 -2.69932 -10.5114 -13.2421 -69.9901 0.436615 110.036 TIMING: 153000 CPU: 463.494, 0.00292684/step Wall: 463.494, 0.00292684/step, 0.282115 hours remaining, 204.191406 MB of memory in use. ENERGY: 153000 728.3890 2086.5428 1978.5130 109.5771 -206229.8842 17898.7348 116.9860 0.0000 34315.3948 -148995.7467 299.6849 -183311.1415 -148894.8410 299.5176 25.4913 57.1086 556167.1840 15.0261 14.9211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 153000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 153000 WRITING COORDINATES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 153000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 153040 25.4017 132.724 123.643 146.556 -156.102 -12.5033 181.237 -50.2008 -448.932 GPRESSURE: 153040 62.7048 168.641 70.4578 60.5435 -152.335 29.9043 172.933 -58.6732 -380.789 PRESSAVG: 153040 41.0453 26.9097 -9.36703 24.8195 85.9682 17.5616 47.4347 -26.0026 -134.318 GPRESSAVG: 153040 42.8872 32.4748 -16.1462 16.4732 83.7153 9.12802 49.8138 -25.3112 -134.303 TIMING: 153040 CPU: 463.785, 0.00726978/step Wall: 463.785, 0.00726978/step, 0.700645 hours remaining, 204.316406 MB of memory in use. ENERGY: 153040 732.4280 2059.1118 1981.8821 115.9850 -205736.2917 17466.2507 122.3434 0.0000 34216.6579 -149041.6330 298.8226 -183258.2909 -148940.6506 299.0100 -193.2107 -156.8064 557286.4214 -2.4348 -2.5670 PRESSURE: 153080 -231.958 122.081 51.9967 173.285 -14.736 -10.818 26.1853 -50.1007 -100.583 GPRESSURE: 153080 -184.598 232.639 14.265 101.061 52.2174 -4.78469 17.1116 -64.5301 -110.532 PRESSAVG: 153080 62.9259 63.5458 -80.4297 91.6693 32.5328 -17.0768 -58.738 -56.2443 -78.3625 GPRESSAVG: 153080 63.3626 73.8785 -81.7055 88.8451 36.0001 -6.59121 -60.9209 -60 -82.7278 TIMING: 153080 CPU: 463.902, 0.00291038/step Wall: 463.902, 0.00291038/step, 0.280464 hours remaining, 204.316406 MB of memory in use. ENERGY: 153080 779.8675 2043.1523 1995.0880 99.5354 -206057.4037 17797.1169 114.9705 0.0000 34214.5248 -149013.1485 298.8040 -183227.6732 -148919.4496 299.8970 -115.7591 -80.9708 556076.3453 5.6987 5.5450 PRESSURE: 153120 157.79 -27.5698 43.2536 44.4127 -83.5454 63.3825 -25.3745 62.478 96.3848 GPRESSURE: 153120 230.324 37.4262 34.0375 49.3787 -80.5992 48.5671 25.9145 104.561 122.547 PRESSAVG: 153120 -116.512 52.563 60.8382 118.443 44.3521 121.391 7.93668 100.61 21.9909 GPRESSAVG: 153120 -113.343 46.9205 60.4554 131.523 41.3677 110.721 10.397 103.176 21.7529 TIMING: 153120 CPU: 464.018, 0.00291966/step Wall: 464.018, 0.00291966/step, 0.281326 hours remaining, 204.316406 MB of memory in use. ENERGY: 153120 726.0381 2053.7676 1987.8681 111.5590 -205810.0591 17722.1342 119.5384 0.0000 34024.1662 -149064.9876 297.1415 -183089.1538 -148972.2266 298.3687 56.8765 90.7573 556000.9382 -16.7231 -16.7407 PRESSURE: 153160 -148.79 -185.864 -10.7137 -117.949 -15.6341 -188.013 -33.4387 -109.863 -184.611 GPRESSURE: 153160 -95.8419 -242.633 -18.9563 -68.5417 63.5055 -87.6261 16.4271 -146.695 -237.645 PRESSAVG: 153160 -42.4194 -56.8077 103.282 7.77621 90.3033 28.3314 54.6157 67.9743 -91.2828 GPRESSAVG: 153160 -45.5382 -58.7982 108.268 3.41118 91.1685 39.9399 50.3658 68.0175 -87.4544 TIMING: 153160 CPU: 464.135, 0.00291821/step Wall: 464.135, 0.00291821/step, 0.281153 hours remaining, 204.316406 MB of memory in use. ENERGY: 153160 787.6950 2039.5690 1988.1319 109.5404 -206044.2450 17718.8255 116.0493 0.0000 34201.9941 -149082.4398 298.6945 -183284.4339 -148991.6038 298.3495 -116.3448 -89.9937 557373.6180 -14.4663 -13.9414 PRESSURE: 153200 -20.1707 -208.407 141.612 -146.891 -121.993 -107.069 72.6508 -38.5821 -183.507 GPRESSURE: 153200 4.77868 -183.33 45.6864 -180.144 -64.2186 -56.961 142.768 8.57486 -173.146 PRESSAVG: 153200 -11.0793 -161.237 -88.238 -91.7508 14.7029 100.453 -123.428 189.782 -29.5986 GPRESSAVG: 153200 -10.7602 -159.727 -88.5623 -83.49 18.0238 89.7254 -118.667 189.613 -35.2111 TIMING: 153200 CPU: 464.253, 0.00293439/step Wall: 464.253, 0.00293439/step, 0.28268 hours remaining, 204.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 153200 729.1398 2091.3717 1953.2250 109.2602 -206305.5719 17852.3779 114.9317 0.0000 34374.6871 -149080.5786 300.2027 -183455.2657 -148979.0847 299.6742 -108.5569 -77.5287 557184.9389 -8.6583 -9.3158 PRESSURE: 153240 -442.351 -122.885 134.78 -53.1846 -252.232 -71.2177 65.1063 -20.6981 -299.036 GPRESSURE: 153240 -367.689 -153.711 144.556 -80.1062 -256.545 -92.4544 60.7855 -0.777481 -261.928 PRESSAVG: 153240 101.733 -96.2284 112.337 -28.369 32.1307 89.2861 48.6188 145.564 46.9055 GPRESSAVG: 153240 98.3163 -96.6882 107.877 -40.8384 30.9383 97.6879 52.2209 152.707 52.3118 TIMING: 153240 CPU: 464.371, 0.00294865/step Wall: 464.371, 0.00294865/step, 0.284021 hours remaining, 204.316406 MB of memory in use. ENERGY: 153240 750.9516 2064.2720 1985.4176 119.8054 -206128.8282 17735.4456 113.2945 0.0000 34299.8301 -149059.8112 299.5489 -183359.6414 -148958.7894 298.9468 -331.2061 -295.3872 557606.2537 60.2566 60.5221 PRESSURE: 153280 -42.4839 33.8281 32.7816 14.7948 94.6165 82.2313 28.9923 208.351 -104.735 GPRESSURE: 153280 -9.05456 104.162 -34.0196 74.6818 111.333 92.3263 86.9579 161.893 -59.8952 PRESSAVG: 153280 -79.5379 -130.333 110.526 -102.416 16.7757 14.753 59.1599 105.064 10.7837 GPRESSAVG: 153280 -72.7074 -136.52 105.554 -97.0701 11.4459 9.91005 58.3088 106.361 8.78428 TIMING: 153280 CPU: 464.486, 0.00289469/step Wall: 464.486, 0.00289469/step, 0.27879 hours remaining, 204.316406 MB of memory in use. ENERGY: 153280 736.2113 2094.5913 1996.8362 113.6887 -205831.9411 17640.0182 120.4524 0.0000 34066.5497 -149063.5933 297.5117 -183130.1430 -148974.5966 299.1334 -17.5342 14.1278 557132.8338 -17.3262 -17.4924 PRESSURE: 153320 -333.555 -55.1356 61.5989 -102.543 -16.0055 -133.254 85.1391 -47.3665 -25.1171 GPRESSURE: 153320 -334.119 -84.0275 75.9408 -139.677 46.0934 -177.455 27.388 -98.8286 7.88983 PRESSAVG: 153320 1.35825 -70.9825 -21.0238 -104.418 20.985 23.6964 -4.89149 140.079 29.8064 GPRESSAVG: 153320 -3.15143 -64.7095 -4.74737 -111.296 25.0308 26.2552 -14.2944 137.794 30.1445 TIMING: 153320 CPU: 464.603, 0.00290876/step Wall: 464.603, 0.00290876/step, 0.280114 hours remaining, 204.316406 MB of memory in use. ENERGY: 153320 765.1056 2070.7846 1966.9189 113.7156 -205904.0045 17668.6613 102.8380 0.0000 34167.1849 -149048.7957 298.3905 -183215.9806 -148954.5698 298.1492 -124.8925 -93.3785 556347.6959 17.3832 17.3413 PRESSURE: 153360 14.8453 175.372 -12.7989 101.628 116.91 -102.31 7.50452 -71.6085 -12.5857 GPRESSURE: 153360 32.8518 143.206 -56.7469 112.635 192.135 -98.9605 -7.61544 -24.2433 -13.9566 PRESSAVG: 153360 -0.452641 28.2565 16.4044 -46.5325 108.14 -52.5675 47.0773 16.4762 -115.339 GPRESSAVG: 153360 0.405259 18.901 4.2755 -35.8052 104.328 -49.4633 49.2349 14.3799 -114.454 TIMING: 153360 CPU: 464.719, 0.00291764/step Wall: 464.719, 0.00291764/step, 0.280937 hours remaining, 204.316406 MB of memory in use. ENERGY: 153360 745.6415 2012.8796 1990.1138 102.5654 -206232.9655 17865.9264 98.9209 0.0000 34418.9235 -148997.9944 300.5890 -183416.9178 -148904.1273 299.9779 39.7233 70.3433 556135.5287 -2.5504 -3.2404 PRESSURE: 153400 59.2857 40.8837 125.275 -35.0086 32.0589 123.734 90.0997 101.061 -127.498 GPRESSURE: 153400 92.5101 32.8976 203.815 -40.1268 39.1933 139.341 30.2446 120.209 -76.8581 PRESSAVG: 153400 -4.12084 63.1369 74.0117 -8.7104 214.656 30.2915 68.0064 16.3146 -84.2714 GPRESSAVG: 153400 -5.99813 65.0146 85.6886 -11.2586 215.336 30.4964 72.2635 15.0984 -82.2271 TIMING: 153400 CPU: 464.837, 0.00294541/step Wall: 464.837, 0.00294541/step, 0.283578 hours remaining, 204.316406 MB of memory in use. ENERGY: 153400 768.2097 2026.6673 1978.9472 111.9466 -206041.5127 17800.0342 109.8625 0.0000 34250.4646 -148995.3806 299.1178 -183245.8453 -148903.3779 299.3044 -12.0512 18.2817 556590.4133 42.0880 42.3701 PRESSURE: 153440 83.61 59.6327 131.782 21.5164 -243.985 -7.94476 97.8825 9.1502 -82.0321 GPRESSURE: 153440 110.048 17.9367 168.354 109.799 -179.224 31.2679 65.4377 -4.09692 -67.7034 PRESSAVG: 153440 112.797 73.7412 77.9874 16.9343 -34.2244 9.10394 34.958 8.42426 -11.2269 GPRESSAVG: 153440 115.69 72.5359 76.8019 18.5866 -31.9679 13.074 31.0582 15.6564 -16.1035 TIMING: 153440 CPU: 464.953, 0.00290745/step Wall: 464.953, 0.00290745/step, 0.279891 hours remaining, 204.316406 MB of memory in use. ENERGY: 153440 744.7264 2051.9867 1972.8857 108.9630 -205667.2114 17722.5431 119.7058 0.0000 33945.0879 -149001.3127 296.4509 -182946.4006 -148900.6077 299.3861 -80.8023 -45.6264 557114.1447 22.4485 22.5396 PRESSURE: 153480 22.0692 -71.3923 36.7798 -61.986 33.2654 -147.747 14.3548 -135.646 148.289 GPRESSURE: 153480 86.8232 -151.026 114.596 -77.8853 80.2552 -79.0746 -17.6865 -128.28 155.04 PRESSAVG: 153480 107.449 33.5034 27.6089 16.2193 -40.9553 20.5859 -6.92258 33.8625 0.124527 GPRESSAVG: 153480 108.568 26.0239 27.8149 10.1722 -43.4186 13.4345 -3.72216 38.3199 0.83182 TIMING: 153480 CPU: 465.07, 0.00290387/step Wall: 465.07, 0.00290387/step, 0.279514 hours remaining, 204.316406 MB of memory in use. ENERGY: 153480 720.3662 2098.0139 1980.9675 112.1544 -206390.0354 17906.4525 121.7146 0.0000 34469.6327 -148980.7337 301.0319 -183450.3664 -148887.2928 299.2415 67.8746 107.3729 555292.1600 22.2060 21.9938 PRESSURE: 153520 -41.3229 -210.012 -77.4136 -140.149 -26.8666 -39.5149 -35.2949 23.1395 -451.866 GPRESSURE: 153520 -15.2589 -294.097 -137.912 -63.5574 -12.8981 31.5932 -47.1763 -3.76703 -395.2 PRESSAVG: 153520 108.45 -125.767 -28.4855 -85.1479 44.4751 -159.162 -7.6825 -109.347 -136.893 GPRESSAVG: 153520 105.63 -120.374 -45.8195 -87.3119 45.9513 -159.928 8.58754 -116.006 -135.426 TIMING: 153520 CPU: 465.186, 0.00290341/step Wall: 465.186, 0.00290341/step, 0.279437 hours remaining, 204.316406 MB of memory in use. ENERGY: 153520 708.7332 2137.7830 2006.2403 115.9918 -205669.8742 17472.2478 120.6538 0.0000 34095.4690 -149012.7553 297.7642 -183108.2243 -148914.2489 299.0792 -173.3519 -141.1189 557549.7856 5.3439 5.3851 PRESSURE: 153560 -49.3912 -169.732 -34.4587 -91.4725 -233.85 -31.6209 39.464 -31.8018 61.5164 GPRESSURE: 153560 -8.20267 -240.585 48.4642 -20.2241 -175.723 23.5784 55.0717 -19.8604 71.031 PRESSAVG: 153560 36.5 -164.468 -64.7941 -85.4953 -23.677 -50.3399 3.79159 -13.3057 -4.43007 GPRESSAVG: 153560 31.4774 -159.724 -56.6356 -81.2118 -25.9464 -57.8931 -11.4846 -16.7497 2.30474 TIMING: 153560 CPU: 465.302, 0.00291262/step Wall: 465.302, 0.00291262/step, 0.280291 hours remaining, 204.316406 MB of memory in use. ENERGY: 153560 748.8832 2055.4674 1989.3081 113.2959 -206021.3197 17746.9964 111.3697 0.0000 34339.6987 -148916.3003 299.8971 -183255.9990 -148819.6176 299.1857 -73.9081 -37.6314 556632.3195 2.7977 2.6119 PRESSURE: 153600 132.616 108.31 -9.86379 167.638 -74.0026 10.1513 -71.2752 -71.7333 -178.649 GPRESSURE: 153600 140.526 102.029 -102.346 291.295 -58.8171 -15.0311 -11.484 -101.634 -92.6141 PRESSAVG: 153600 -13.1072 -63.9887 -61.4264 9.35447 -89.35 -61.5898 -34.6292 -100.247 26.3535 GPRESSAVG: 153600 -10.9561 -57.7377 -61.7672 10.7063 -85.1793 -61.0157 -33.0247 -93.9897 19.1381 TIMING: 153600 CPU: 465.419, 0.00292555/step Wall: 465.419, 0.00292555/step, 0.281503 hours remaining, 204.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 153600 717.0858 2055.0914 1972.8338 109.5708 -206026.1452 17638.1220 120.1417 0.0000 34434.9184 -148978.3813 300.7287 -183413.2997 -148883.0633 299.5824 -40.0119 -3.6351 556140.3101 -25.3679 -25.6658 PRESSURE: 153640 108.069 48.186 136.251 47.5762 18.9603 41.3526 31.7642 -23.824 -10.6224 GPRESSURE: 153640 131.202 100.649 176.018 45.1864 92.3469 -26.148 6.10909 27.6226 -5.08074 PRESSAVG: 153640 64.9986 83.9089 -5.69949 111.462 73.1392 159.423 -97.8027 78.4537 -182.297 GPRESSAVG: 153640 61.9758 69.7149 0.203147 119.845 74.6672 155.922 -104.16 74.043 -181.505 TIMING: 153640 CPU: 465.536, 0.00291164/step Wall: 465.536, 0.00291163/step, 0.280132 hours remaining, 204.316406 MB of memory in use. ENERGY: 153640 731.0895 2071.8077 1988.3343 122.8823 -206138.5097 17803.1573 117.9377 0.0000 34309.1201 -148994.1808 299.6301 -183303.3009 -148901.0984 298.8010 38.8023 72.8227 555867.4491 -14.7197 -14.9540 PRESSURE: 153680 -205.372 -46.7435 50.7035 -33.6347 -23.5007 87.8246 -76.8622 -87.4285 -72.8788 GPRESSURE: 153680 -106.25 8.96858 72.0081 -82.0052 -19.7301 55.5915 -16.5953 -83.0017 -68.7747 PRESSAVG: 153680 -135.579 -99.883 208.085 -98.2979 170.523 53.1695 78.2535 -56.9341 63.1517 GPRESSAVG: 153680 -124.986 -85.1371 205.808 -111.167 165.169 53.2635 87.6641 -58.1402 58.9089 TIMING: 153680 CPU: 465.652, 0.00290085/step Wall: 465.652, 0.00290085/step, 0.279062 hours remaining, 204.316406 MB of memory in use. ENERGY: 153680 704.5118 2103.6363 2017.7076 110.3411 -205938.0097 17586.3719 107.3483 0.0000 34292.5408 -149015.5518 299.4853 -183308.0926 -148919.2818 299.4330 -100.5840 -64.9184 555606.0480 32.6985 33.0306 PRESSURE: 153720 -308.417 -79.0406 11.612 -40.1768 69.3435 345.6 -24.4806 126.082 -63.9242 GPRESSURE: 153720 -251.183 -29.1195 -5.33729 -21.1478 84.9691 301.535 -34.1628 63.7329 -35.3942 PRESSAVG: 153720 -149.468 -14.1734 0.598041 15.4492 4.6036 156.084 -81.4161 -51.417 99.7687 GPRESSAVG: 153720 -158.944 -33.2997 -8.91895 30.8371 6.00001 159.583 -71.973 -49.7608 108.11 TIMING: 153720 CPU: 465.769, 0.00292621/step Wall: 465.769, 0.00292621/step, 0.281469 hours remaining, 204.316406 MB of memory in use. ENERGY: 153720 729.1010 2045.0632 1976.8696 119.7235 -205822.0574 17608.6293 122.1833 0.0000 34244.4547 -148976.0328 299.0653 -183220.4875 -148885.5606 299.1107 -100.9991 -67.2027 555261.3570 -15.0320 -14.9447 PRESSURE: 153760 -440.804 220.921 -28.5722 268.932 -82.2017 250.241 66.7675 108.158 1.24226 GPRESSURE: 153760 -364.256 254.757 -27.4738 296.466 -83.1434 223.278 151.126 53.4875 12.5508 PRESSAVG: 153760 -91.3549 25.726 -5.85008 55.2994 96.6857 329.34 8.04437 138.439 134.36 GPRESSAVG: 153760 -86.9436 37.3155 6.60209 39.0714 95.7965 326.574 -2.20268 143.032 129.684 TIMING: 153760 CPU: 465.885, 0.00290004/step Wall: 465.885, 0.00290005/step, 0.27892 hours remaining, 204.316406 MB of memory in use. ENERGY: 153760 767.4756 2034.9525 1959.5678 107.2029 -205774.6023 17534.3915 125.9550 0.0000 34228.9089 -149016.1481 298.9296 -183245.0570 -148922.1176 299.3863 -173.9212 -144.9494 555266.2567 46.5635 46.1791 PRESSURE: 153800 150.339 16.4125 -49.4246 80.2122 137.169 119.105 54.9526 67.4898 144.35 GPRESSURE: 153800 140.462 -51.8205 -10.6038 123.022 177.712 107.749 53.4953 30.5854 212.04 PRESSAVG: 153800 -87.313 15.775 -66.4028 70.792 27.8489 95.6978 55.4984 5.95553 119.693 GPRESSAVG: 153800 -93.0975 11.0933 -72.384 76.258 28.2084 108.082 63.1847 -7.96379 124.636 TIMING: 153800 CPU: 466.001, 0.00291028/step Wall: 466.001, 0.00291029/step, 0.279873 hours remaining, 204.316406 MB of memory in use. ENERGY: 153800 716.9148 2055.8222 1967.2052 125.7538 -206440.2185 17973.3383 119.4488 0.0000 34489.7053 -148992.0301 301.2072 -183481.7354 -148895.4043 299.3309 143.9526 176.7380 554781.0680 20.0764 19.9157 PRESSURE: 153840 121.169 -14.2666 -276.027 40.3615 -156.821 89.6824 -268.029 181.928 322.521 GPRESSURE: 153840 153.677 60.2301 -261.398 19.2812 -131.377 117.399 -233.819 212.074 367.227 PRESSAVG: 153840 67.6912 -18.7161 -29.0404 47.4731 21.6864 70.3559 35.2931 109.445 120.444 GPRESSAVG: 153840 71.2593 -19.6487 -25.0415 41.6922 22.0844 70.2285 29.7689 113.284 116.16 TIMING: 153840 CPU: 466.118, 0.00292483/step Wall: 466.118, 0.00292483/step, 0.281239 hours remaining, 204.316406 MB of memory in use. ENERGY: 153840 752.6572 2073.2129 1960.9259 114.7844 -206201.1115 17860.7602 116.2030 0.0000 34362.2405 -148960.3276 300.0940 -183322.5680 -148862.0226 299.9497 95.6229 129.8423 555325.9731 69.9407 69.8346 PRESSURE: 153880 -209.923 -36.983 185.279 -29.2996 -83.9238 -30.4025 142.867 43.9337 -132.496 GPRESSURE: 153880 -102.979 -64.0259 170.714 16.3441 -112.56 8.64654 172.994 28.707 -109.786 PRESSAVG: 153880 -36.666 40.4775 39.722 77.3556 -16.5882 27.1351 7.27437 101.441 65.1283 GPRESSAVG: 153880 -39.8477 42.8012 39.658 76.9902 -16.8255 13.5255 5.69933 113.624 69.1798 TIMING: 153880 CPU: 466.234, 0.00290407/step Wall: 466.234, 0.00290407/step, 0.27921 hours remaining, 204.316406 MB of memory in use. ENERGY: 153880 747.2736 2066.1055 1990.5846 112.5782 -206162.8661 17526.2082 107.9770 0.0000 34636.2874 -148975.8515 302.4873 -183612.1389 -148879.4978 300.7761 -142.1142 -108.4416 555310.4285 3.9580 4.1689 PRESSURE: 153920 -182.934 306.214 -3.04719 192.104 229.129 -53.2329 -34.8515 59.1836 -75.862 GPRESSURE: 153920 -158.151 207.652 -2.0235 187.282 280.342 -5.13374 -42.2625 33.8183 -56.6182 PRESSAVG: 153920 -75.3725 135.015 76.0727 77.8229 127.725 -62.6084 25.9475 22.3623 35.4413 GPRESSAVG: 153920 -63.5242 132.382 70.1501 80.1829 122.522 -56.0638 33.7707 14.0026 28.9463 TIMING: 153920 CPU: 466.351, 0.00290209/step Wall: 466.351, 0.00290209/step, 0.278987 hours remaining, 204.316406 MB of memory in use. ENERGY: 153920 736.3667 2045.0563 1990.1237 119.1246 -206319.1396 17768.1141 106.4183 0.0000 34582.0347 -148971.9012 302.0135 -183553.9359 -148878.5429 301.6463 -9.8888 21.8575 555186.1776 29.2645 29.3148 PRESSURE: 153960 -116.284 -54.8257 86.6302 -135.892 -77.7103 -80.3493 96.2893 -29.5428 -160.065 GPRESSURE: 153960 -85.2559 66.5927 86.0964 -182.974 -41.9782 -50.7285 17.133 -35.4965 -133.45 PRESSAVG: 153960 25.7984 139.172 -0.970106 28.5782 98.3978 -4.34386 -7.07977 87.319 -84.643 GPRESSAVG: 153960 17.3376 151.097 12.0109 28.4418 102.895 2.50765 -18.0921 81.4404 -80.8561 TIMING: 153960 CPU: 466.467, 0.00291801/step Wall: 466.467, 0.00291801/step, 0.280486 hours remaining, 204.316406 MB of memory in use. ENERGY: 153960 700.2814 2069.3041 1956.7491 111.6618 -205697.0904 17346.9450 106.2501 0.0000 34411.9301 -148993.9688 300.5279 -183405.8989 -148905.0668 300.6123 -118.0197 -86.8948 556499.9674 13.1844 13.1255 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 154000 WRITING COORDINATES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 154000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 154000 -107.799 67.6637 -9.56527 -51.2093 -32.8894 32.5132 27.1212 36.1446 126.179 GPRESSURE: 154000 -68.1282 -36.6326 -49.8685 11.3772 2.9982 -36.4874 40.6974 5.33219 153.574 PRESSAVG: 154000 -28.5468 89.5809 -123.153 -5.87859 23.4454 -118.326 -95.6092 -102.561 -58.1407 GPRESSAVG: 154000 -24.1528 82.3566 -121.841 -8.46155 16.6832 -127.91 -91.9155 -100.527 -57.5397 TIMING: 154000 CPU: 466.82, 0.00882074/step Wall: 466.82, 0.00882074/step, 0.847771 hours remaining, 204.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 154000 715.8110 2071.7251 1970.9354 121.1684 -205851.0169 17599.8445 115.9102 0.0000 34247.0081 -149008.6143 299.0876 -183255.6224 -148913.8055 299.8346 -4.8367 29.4813 556067.2697 -21.0807 -21.6698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 154000 PRESSURE: 154040 71.8251 62.871 41.7637 -0.217857 -171.629 -5.99528 68.9685 75.279 -302.067 GPRESSURE: 154040 100.408 -55.6728 49.5332 44.2016 -172.996 -13.2421 -1.94108 35.1832 -233.732 PRESSAVG: 154040 24.7346 7.14611 -139.394 -88.6413 59.6504 103.54 -104.718 137.225 -1.23554 GPRESSAVG: 154040 22.3791 6.59131 -142.124 -84.9565 57.0217 107.066 -112.344 138.447 3.0316 TIMING: 154040 CPU: 466.972, 0.0037884/step Wall: 466.972, 0.0037884/step, 0.364065 hours remaining, 204.316406 MB of memory in use. ENERGY: 154040 742.7036 2029.3714 1992.7290 116.4552 -206032.2075 17606.1736 118.1053 0.0000 34336.0636 -149090.6057 299.8654 -183426.6693 -148997.0720 299.8141 -133.9568 -102.1065 556395.1810 27.7165 27.4775 PRESSURE: 154080 -310.079 -48.5878 -40.6577 -59.7732 56.3643 69.5868 -2.49845 104.723 190.46 GPRESSURE: 154080 -217.92 34.4052 -16.8895 -94.639 78.4816 120.287 -35.3132 108.702 169.618 PRESSAVG: 154080 -47.977 70.0541 -24.2967 41.4325 -61.3253 -58.8773 9.94506 16.5298 57.7522 GPRESSAVG: 154080 -43.8609 71.9451 -32.7388 39.8174 -58.7605 -64.8995 20.2341 15.0572 52.2567 TIMING: 154080 CPU: 467.088, 0.00291612/step Wall: 467.088, 0.00291612/step, 0.280207 hours remaining, 204.316406 MB of memory in use. ENERGY: 154080 716.7172 2095.3287 1978.0561 113.7923 -205959.7665 17577.2665 127.4267 0.0000 34344.4913 -149006.6879 299.9390 -183351.1791 -148909.7532 299.1226 -21.0848 10.0598 556127.9018 -17.1834 -16.7882 PRESSURE: 154120 -88.5714 34.227 2.98322 21.566 -60.7823 11.104 1.4299 -14.0428 156.311 GPRESSURE: 154120 -34.6996 26.4084 32.3371 -53.7754 -28.2261 77.7368 -52.7536 2.98591 154.863 PRESSAVG: 154120 -133.593 58.6629 28.0783 37.636 -15.4317 -50.7218 48.2477 -50.0491 120.955 GPRESSAVG: 154120 -145.648 52.2707 33.5597 40.4389 -4.63797 -44.0215 43.9044 -52.2298 122.602 TIMING: 154120 CPU: 467.205, 0.00291565/step Wall: 467.205, 0.00291565/step, 0.280129 hours remaining, 204.316406 MB of memory in use. ENERGY: 154120 739.0120 2025.1919 1991.0489 111.5325 -206095.9108 17732.9874 118.5825 0.0000 34323.8141 -149053.7414 299.7584 -183377.5556 -148955.8336 299.3196 2.3190 30.6457 555202.7517 -9.3567 -9.2281 PRESSURE: 154160 -198.018 73.6853 45.943 69.633 26.4611 -103.884 47.86 -101.363 -56.4781 GPRESSURE: 154160 -133.259 70.8069 22.9566 59.3356 18.1213 -47.5057 70.1978 -164.698 -15.472 PRESSAVG: 154160 -81.2668 -18.9709 67.78 -18.3851 16.1917 -9.92935 54.2797 -34.7864 102.959 GPRESSAVG: 154160 -74.9909 -5.91154 67.6928 -23.5955 10.8599 -2.61473 56.7323 -37.7796 102.534 TIMING: 154160 CPU: 467.321, 0.00289383/step Wall: 467.321, 0.00289383/step, 0.278 hours remaining, 204.316406 MB of memory in use. ENERGY: 154160 736.4605 2111.1387 1997.6329 114.0541 -205752.3671 17630.1569 111.5128 0.0000 33970.3125 -149081.0987 296.6712 -183051.4112 -148982.9868 298.8672 -76.0116 -43.5364 556438.4542 12.6278 12.8011 PRESSURE: 154200 75.6669 30.2799 -53.3173 -28.8904 45.1386 45.7857 -23.3332 50.4929 174.384 GPRESSURE: 154200 114.026 -38.9465 37.4061 13.7613 75.2094 142.07 -98.5848 -3.44877 203.549 PRESSAVG: 154200 32.3008 43.7432 -107.003 9.1275 -150.766 -160.821 -90.1397 -171.722 113.135 GPRESSAVG: 154200 39.4927 39.1209 -110.293 7.25677 -151.16 -162.336 -90.7896 -163.064 104.724 TIMING: 154200 CPU: 467.436, 0.00288735/step Wall: 467.436, 0.00288735/step, 0.277346 hours remaining, 204.316406 MB of memory in use. ENERGY: 154200 717.2268 2142.7705 1986.7081 114.4205 -206405.2079 17992.3035 115.0425 0.0000 34222.1839 -149114.5520 298.8708 -183336.7359 -149028.5593 298.9268 98.3965 130.9281 554723.5694 -1.7767 -2.3144 PRESSURE: 154240 -137.658 21.2844 -95.7747 -42.8442 81.2968 -77.3821 -67.7249 -30.6921 15.3528 GPRESSURE: 154240 -53.8088 126.472 -11.4497 -43.3239 101.736 -86.789 -63.2373 -0.0920482 3.25958 PRESSAVG: 154240 21.6057 64.0686 -68.7048 -8.58708 45.3749 61.2584 -33.7862 96.6507 -56.197 GPRESSAVG: 154240 17.4522 64.2543 -69.2459 0.25489 44.7791 61.8589 -33.2841 100.452 -50.9952 TIMING: 154240 CPU: 467.553, 0.0029176/step Wall: 467.553, 0.0029176/step, 0.280219 hours remaining, 204.316406 MB of memory in use. ENERGY: 154240 751.9474 2084.3517 1936.6955 106.3185 -206204.5179 17809.9792 108.9670 0.0000 34194.2072 -149212.0514 298.6265 -183406.2586 -149117.7098 299.4927 -13.6694 17.0621 555299.2278 3.5945 3.7454 PRESSURE: 154280 363.105 -1.78183 26.4949 -49.8783 102.431 -155.2 8.01143 -51.0423 21.1512 GPRESSURE: 154280 383.804 -13.3204 -17.0868 -5.26113 120.128 -187.891 38.7759 -73.2122 83.3336 PRESSAVG: 154280 88.8373 -48.9281 -25.1939 -96.0379 -21.7915 15.8876 -20.9934 88.5408 -103.293 GPRESSAVG: 154280 86.842 -48.6749 -19.2322 -99.7149 -20.0384 17.1423 -23.3075 82.2743 -103.758 TIMING: 154280 CPU: 467.669, 0.00290006/step Wall: 467.669, 0.00290006/step, 0.278502 hours remaining, 204.316406 MB of memory in use. ENERGY: 154280 685.5974 2045.5953 1995.4363 113.6846 -206514.4414 18014.4032 120.5044 0.0000 34211.3924 -149327.8279 298.7766 -183539.2203 -149220.7608 298.3584 162.2288 195.7553 554836.0000 -12.0823 -12.3180 PRESSURE: 154320 128.514 -258.668 10.1206 -301.406 -24.8095 88.5851 -36.1153 135.016 -58.1718 GPRESSURE: 154320 176.502 -250.274 -22.59 -228.54 -86.715 9.84529 -30.8833 175.71 62.6049 PRESSAVG: 154320 100.202 -55.2365 11.5848 -110.91 32.7338 -13.5907 -26.0578 62.9136 -205.936 GPRESSAVG: 154320 97.8253 -58.2684 9.29583 -103.245 34.2637 -24.1708 -19.217 63.3743 -205.894 TIMING: 154320 CPU: 467.786, 0.00292511/step Wall: 467.786, 0.00292511/step, 0.280876 hours remaining, 204.316406 MB of memory in use. ENERGY: 154320 728.2091 1997.7607 1976.1609 112.9330 -206412.6615 17808.6525 123.4120 0.0000 34362.9433 -149302.5899 300.1001 -183665.5332 -149203.2833 297.9407 15.1777 50.7975 554605.4136 -24.3336 -24.6018 PRESSURE: 154360 16.9498 -76.1619 -127.212 -97.2509 32.1935 53.6681 -134.715 -25.3346 -32.4941 GPRESSURE: 154360 68.8612 -109.245 -120.492 -104.76 65.4987 30.247 -169.068 4.94968 -23.8327 PRESSAVG: 154360 -29.5065 -15.8053 34.2428 -33.8355 68.7302 21.1069 2.79917 11.9239 -25.0663 GPRESSAVG: 154360 -24.408 -13.5796 29.6291 -42.1098 69.0833 19.9856 2.45657 13.8442 -31.0977 TIMING: 154360 CPU: 467.901, 0.00288497/step Wall: 467.901, 0.00288497/step, 0.276989 hours remaining, 204.316406 MB of memory in use. ENERGY: 154360 754.8449 2050.9482 1975.5669 126.1991 -206269.7859 17747.2548 108.4394 0.0000 34228.0376 -149278.4950 298.9220 -183506.5326 -149183.9205 299.3844 5.5497 36.8424 554394.0658 4.7191 4.5259 PRESSURE: 154400 96.4656 69.7732 95.2345 71.9475 -40.3812 153.209 125.459 23.3259 235.46 GPRESSURE: 154400 173.618 51.7327 29.2487 129.389 12.8216 126.23 172.664 92.9846 207.914 PRESSAVG: 154400 47.7068 -2.81016 31.8163 -16.6119 37.7856 55.1105 43.2561 -60.6807 14.9639 GPRESSAVG: 154400 41.0802 -8.57156 21.8944 -12.6085 34.8866 61.8105 39.5478 -52.6685 22.7103 TIMING: 154400 CPU: 468.017, 0.00290095/step Wall: 468.017, 0.00290096/step, 0.278492 hours remaining, 204.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 154400 718.9744 2026.1138 1980.1320 117.0344 -206276.7838 17805.6081 109.2970 0.0000 34200.3346 -149319.2893 298.6800 -183519.6239 -149220.8319 298.7412 97.1813 131.4513 554847.7447 33.4855 32.8923 PRESSURE: 154440 -1.69659 31.8856 -120.167 48.3864 104.362 -14.2954 -115.564 -143.268 20.6741 GPRESSURE: 154440 20.9754 85.6647 -35.9755 12.9787 110.671 7.75898 -126.674 -164.269 93.3597 PRESSAVG: 154440 22.6207 -43.085 27.2493 -31.101 -7.28375 10.2678 54.7069 -121.033 -62.5312 GPRESSAVG: 154440 22.469 -35.7953 39.6018 -29.2531 -5.67251 16.727 49.1053 -117.86 -65.022 TIMING: 154440 CPU: 468.133, 0.00289083/step Wall: 468.133, 0.00289083/step, 0.277488 hours remaining, 204.316406 MB of memory in use. ENERGY: 154440 730.4382 2100.6759 1964.9919 122.6848 -206620.4639 17880.0660 117.7502 0.0000 34428.4948 -149275.3621 300.6726 -183703.8568 -149186.3247 299.7568 41.1133 75.0020 553789.1334 -15.7314 -16.0752 PRESSURE: 154480 -207.043 11.706 288.349 68.8693 -111.957 -71.8462 212.125 -148.087 -109.877 GPRESSURE: 154480 -156.616 17.2801 218.379 -14.7302 -86.7758 -29.6726 244.832 -104.764 -75.7555 PRESSAVG: 154480 -23.1779 -20.3994 74.5954 10.1524 4.73013 24.8106 29.9897 -90.8648 49.5484 GPRESSAVG: 154480 -20.5589 -22.625 83.4973 7.35696 3.5325 20.1946 21.7765 -88.8158 48.6135 TIMING: 154480 CPU: 468.25, 0.00293284/step Wall: 468.25, 0.00293284/step, 0.281487 hours remaining, 204.316406 MB of memory in use. ENERGY: 154480 732.7539 2047.4645 1984.9305 124.5109 -205971.4662 17411.0246 116.8893 0.0000 34278.1417 -149275.7508 299.3595 -183553.8925 -149173.2623 299.7490 -142.9592 -106.3826 554437.7650 10.3669 10.5290 PRESSURE: 154520 -168.072 29.5634 234.558 103.692 -17.7803 38.7073 191.43 50.516 -279.1 GPRESSURE: 154520 -145.373 57.8207 246.59 61.0804 11.2026 -0.090199 113.912 73.9769 -234.91 PRESSAVG: 154520 -53.2579 -39.4795 133.357 33.7492 89.2827 -9.34616 63.6883 -53.4237 -50.3824 GPRESSAVG: 154520 -52.8447 -48.4804 135.781 33.0073 82.7089 -14.1781 65.0752 -71.6402 -45.9373 TIMING: 154520 CPU: 468.366, 0.00289903/step Wall: 468.366, 0.00289903/step, 0.27821 hours remaining, 204.316406 MB of memory in use. ENERGY: 154520 725.0303 2088.6072 1969.2655 108.6612 -206046.2264 17460.3433 117.8826 0.0000 34284.9202 -149291.5161 299.4187 -183576.4363 -149191.0582 298.8368 -154.9840 -123.0268 555428.6283 -4.7859 -5.3577 PRESSURE: 154560 57.9395 1.72243 -59.6006 80.6191 -35.266 -91.5142 0.0122901 3.16665 -317.71 GPRESSURE: 154560 106.029 135.852 -60.3031 -9.38882 -54.8251 -44.0084 -35.8467 14.5543 -253.414 PRESSAVG: 154560 5.14444 -67.6602 52.6353 9.18156 121.844 -39.7533 62.0335 36.1324 -109.489 GPRESSAVG: 154560 -0.962085 -64.5287 44.6894 6.31292 133.212 -40.3575 63.8317 41.874 -113.603 TIMING: 154560 CPU: 468.484, 0.00294136/step Wall: 468.484, 0.00294137/step, 0.28224 hours remaining, 204.316406 MB of memory in use. ENERGY: 154560 727.4685 2082.7911 1967.9906 114.8825 -205993.3438 17561.8494 120.3893 0.0000 34079.7454 -149338.2271 297.6269 -183417.9725 -149242.6937 298.8238 -98.3456 -67.4033 555317.7216 5.8334 6.2156 PRESSURE: 154600 -42.9522 -71.9286 73.9859 6.39229 -354.938 -28.8787 114.903 59.8396 -56.1832 GPRESSURE: 154600 -28.0376 -36.6404 104.376 42.7167 -280.569 7.43165 20.2002 62.2331 -41.7631 PRESSAVG: 154600 79.8388 -0.657069 -20.6868 82.6113 18.105 -73.4451 25.4608 32.8648 -86.6758 GPRESSAVG: 154600 81.9748 9.8808 -7.89393 82.3564 13.7786 -65.4898 31.4441 39.7764 -85.7252 TIMING: 154600 CPU: 468.6, 0.00289901/step Wall: 468.6, 0.00289901/step, 0.278144 hours remaining, 204.316406 MB of memory in use. ENERGY: 154600 738.4727 2051.7771 1965.2254 112.9233 -205903.9450 17393.0789 119.6008 0.0000 34177.6605 -149345.2064 298.4820 -183522.8669 -149250.8054 299.2095 -151.3577 -116.7900 555419.7167 3.7560 3.3428 PRESSURE: 154640 -146.147 170.034 27.3835 173.29 -141.021 53.966 64.7901 137.552 -340.238 GPRESSURE: 154640 -54.0376 195.92 37.65 108.819 -121.872 76.8673 32.9281 79.9045 -344.921 PRESSAVG: 154640 -42.1645 15.2968 61.2217 53.3646 12.1452 74.2252 95.1047 151.353 -43.4303 GPRESSAVG: 154640 -32.8638 9.21082 41.3345 53.6694 7.61547 72.7988 101.427 143.799 -47.7102 TIMING: 154640 CPU: 468.715, 0.00288581/step Wall: 468.715, 0.00288581/step, 0.276845 hours remaining, 204.316406 MB of memory in use. ENERGY: 154640 773.0884 2057.7806 1983.9244 116.4694 -206053.6706 17515.0006 115.2174 0.0000 34148.8027 -149343.3870 298.2300 -183492.1897 -149245.2355 298.7075 -209.1352 -173.6100 555447.5695 -24.4832 -24.3195 PRESSURE: 154680 -147.981 193.43 -9.20775 126.794 -61.9914 9.93742 61.0148 19.2059 202.215 GPRESSURE: 154680 -193.925 180.596 -17.672 153.217 -4.66713 25.9338 81.1641 5.15156 274.53 PRESSAVG: 154680 78.0502 -16.3097 -67.4816 -47.2477 -40.5498 43.5968 -4.25422 92.0201 70.1942 GPRESSAVG: 154680 73.5312 -9.3757 -63.3894 -52.569 -41.1391 43.9017 1.24157 87.6392 75.9317 TIMING: 154680 CPU: 468.832, 0.00291143/step Wall: 468.832, 0.00291143/step, 0.27927 hours remaining, 204.316406 MB of memory in use. ENERGY: 154680 722.8524 2075.2625 1966.9741 100.3461 -206168.3202 17714.2938 111.9736 0.0000 34127.8157 -149348.8020 298.0467 -183476.6177 -149256.5529 298.9448 -2.5856 25.3126 555187.6311 35.8982 36.1079 PRESSURE: 154720 -251.973 43.2587 -66.6108 -44.7364 -350.035 -18.2276 -22.5114 -23.9744 -229.538 GPRESSURE: 154720 -183.375 81.9315 -18.4545 -122.349 -329.347 -24.3353 -58.365 -84.8187 -224.766 PRESSAVG: 154720 -159.774 79.6973 -50.0925 -7.15733 21.6448 11.3233 13.4451 12.3622 157.532 GPRESSAVG: 154720 -163.867 76.0807 -43.9996 0.277059 27.0233 4.61975 -1.91693 13.7099 154.664 TIMING: 154720 CPU: 468.947, 0.00288607/step Wall: 468.947, 0.00288607/step, 0.276806 hours remaining, 204.316406 MB of memory in use. ENERGY: 154720 736.7535 2051.7590 1970.0323 100.7514 -205812.7254 17308.3677 102.6432 0.0000 34188.3654 -149354.0528 298.5755 -183542.4182 -149254.3423 298.3953 -277.1821 -245.8294 556611.6465 6.4676 5.9402 PRESSURE: 154760 97.172 -0.137749 -29.6346 -62.7585 228.961 31.3503 -67.9593 -6.41233 140.21 GPRESSURE: 154760 73.9821 -67.6333 -28.647 -90.4421 294.775 0.414103 -68.1297 19.7617 196.493 PRESSAVG: 154760 -50.2777 55.6743 -20.343 -26.1683 -2.06014 43.697 -27.8827 42.1573 39.5279 GPRESSAVG: 154760 -53.4139 57.0283 -36.2186 -32.8231 -5.4772 48.838 -11.9554 43.0372 46.627 TIMING: 154760 CPU: 469.063, 0.00289233/step Wall: 469.063, 0.00289232/step, 0.277374 hours remaining, 204.316406 MB of memory in use. ENERGY: 154760 711.2981 2071.9561 1962.2280 113.7043 -206363.3598 17921.4310 110.8623 0.0000 34189.1140 -149282.7661 298.5820 -183471.8801 -149180.6093 297.6196 155.4476 188.4166 555951.1899 -4.2700 -4.0880 PRESSURE: 154800 -51.0159 -10.6211 -45.4825 4.49301 76.0493 214.153 -161.447 126.003 83.7039 GPRESSURE: 154800 43.208 -20.2034 -26.5797 -18.1053 106.447 209.89 -124.774 133.083 54.4274 PRESSAVG: 154800 -57.9276 -57.664 40.0422 -81.5952 46.6361 166.379 -40.8798 85.3492 80.7582 GPRESSAVG: 154800 -54.264 -56.9263 53.781 -91.8328 43.8688 163.358 -53.4609 89.4163 79.3907 TIMING: 154800 CPU: 469.179, 0.00290073/step Wall: 469.179, 0.00290073/step, 0.278148 hours remaining, 204.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 154800 702.1157 2079.7091 1998.9236 119.5331 -206141.8668 17807.2204 107.6575 0.0000 34172.8299 -149153.8776 298.4398 -183326.7074 -149060.7822 299.0189 36.2458 68.0276 556877.1194 23.1556 22.9985 PRESSURE: 154840 203.91 -70.339 79.1924 -23.7241 69.4089 2.71973 -39.6838 -62.8771 352.366 GPRESSURE: 154840 190.553 -115.179 10.836 27.7146 111.911 0.169499 29.1063 -80.0965 421.998 PRESSAVG: 154840 19.6442 -99.0269 -0.370586 -64.8972 42.1427 108.209 -128.131 17.3944 -42.2656 GPRESSAVG: 154840 19.4469 -100.887 -8.92216 -43.5146 45.3533 114.295 -125.515 11.9006 -45.8844 TIMING: 154840 CPU: 469.294, 0.00288894/step Wall: 469.294, 0.00288894/step, 0.276985 hours remaining, 204.316406 MB of memory in use. ENERGY: 154840 716.1195 2105.9073 1966.8061 112.0735 -206451.0821 18062.6236 112.4557 0.0000 34236.8727 -149138.2238 298.9991 -183375.0965 -149047.7653 299.1234 208.5617 241.4874 556168.9520 6.5071 6.3053 PRESSURE: 154880 195.017 -75.686 64.9287 0.852449 120.898 163.536 76.7183 130.025 457.818 GPRESSURE: 154880 273.571 -47.7738 9.27169 -37.8082 120.596 133.242 142.996 204.706 481.727 PRESSAVG: 154880 -94.1689 -159.682 -43.7463 -93.6051 7.56303 133.452 -103.727 82.7702 106.99 GPRESSAVG: 154880 -92.3339 -155.703 -34.0837 -94.7453 2.92513 126.524 -101.408 94.4609 111.492 TIMING: 154880 CPU: 469.409, 0.00287682/step Wall: 469.409, 0.00287682/step, 0.275791 hours remaining, 204.316406 MB of memory in use. ENERGY: 154880 749.6709 2136.4516 1957.2337 105.7010 -206634.6815 18226.4657 120.0950 0.0000 34213.1243 -149125.9392 298.7917 -183339.0635 -149031.6970 298.5180 257.9109 291.9649 555727.3917 6.7947 7.3610 PRESSURE: 154920 228.617 -45.9098 -76.3727 -28.2054 102.182 -49.5477 -38.9572 21.9436 -21.8886 GPRESSURE: 154920 237.502 -27.9785 -82.6507 -85.5152 164.685 -42.4438 -2.24082 -3.89621 9.88634 PRESSAVG: 154920 69.1854 5.33666 8.89052 72.1808 -24.8613 5.35976 49.9768 29.1208 -12.4174 GPRESSAVG: 154920 69.0723 8.0359 -2.46177 66.7262 -19.9949 5.80352 49.2993 16.4855 -18.3674 TIMING: 154920 CPU: 469.524, 0.00286539/step Wall: 469.524, 0.00286539/step, 0.274664 hours remaining, 204.316406 MB of memory in use. ENERGY: 154920 732.5001 2058.1835 1980.0511 114.9890 -206094.0755 17818.0656 110.2553 0.0000 33982.5196 -149297.5113 296.7778 -183280.0309 -149204.8313 298.4061 102.9702 137.3578 555742.2587 10.6356 10.2367 PRESSURE: 154960 -7.87016 -47.5822 -133.835 -76.6698 361.077 60.7538 -99.2832 205.005 60.2418 GPRESSURE: 154960 130.906 32.6615 -109.331 -129.753 331.859 80.6425 -96.6977 162.762 54.7871 PRESSAVG: 154960 -73.5762 -0.902753 -55.0276 -18.5554 87.6735 -33.4938 -18.4385 70.2357 74.9087 GPRESSAVG: 154960 -70.5211 -4.52467 -45.4003 -18.9555 87.7169 -36.2133 -22.9699 79.8727 73.383 TIMING: 154960 CPU: 469.639, 0.00287984/step Wall: 469.639, 0.00287984/step, 0.276017 hours remaining, 204.316406 MB of memory in use. ENERGY: 154960 737.4442 2043.0997 1963.6802 104.0086 -206813.8430 18185.1081 101.5080 0.0000 34290.0547 -149388.9395 299.4636 -183678.9942 -149297.1559 297.9874 137.8164 172.5172 555216.8074 29.6687 30.1930 PRESSURE: 155000 38.339 104.757 -7.41298 22.0762 82.8235 -4.55586 95.4893 102.968 -23.2413 GPRESSURE: 155000 85.9232 144.374 -49.0694 77.9838 98.2945 -43.8721 139.244 118.105 16.7059 PRESSAVG: 155000 -35.7759 162.735 -39.2837 106.831 76.4757 -71.0678 30.7506 60.4012 -53.2059 GPRESSAVG: 155000 -39.0742 167.715 -43.3796 100.436 79.3631 -65.5812 40.6298 50.6181 -54.0575 TIMING: 155000 CPU: 469.755, 0.00290206/step Wall: 469.755, 0.00290206/step, 0.278114 hours remaining, 204.316406 MB of memory in use. ENERGY: 155000 771.3289 2044.6225 1954.4714 103.9855 -206775.8866 18007.4745 109.8713 0.0000 34372.4051 -149411.7273 300.1828 -183784.1325 -149317.8670 299.5037 32.6404 66.9745 555521.4432 -4.1687 -4.5895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155040 -129.101 118.304 73.4369 58.3043 106.477 -25.5726 151.136 58.464 -388.101 GPRESSURE: 155040 -93.9829 166.437 87.7322 46.0871 120.144 -78.3488 189.917 140.46 -344.087 PRESSAVG: 155040 87.2632 88.1378 -69.2867 17.5238 107.847 43.0796 29.7036 146.785 -52.0821 GPRESSAVG: 155040 84.3648 84.4162 -73.8848 21.0185 104.084 47.0501 19.5337 149.876 -44.5507 TIMING: 155040 CPU: 469.914, 0.00396624/step Wall: 469.914, 0.00396623/step, 0.380053 hours remaining, 204.316406 MB of memory in use. ENERGY: 155040 744.4264 2042.7800 1950.1865 107.8497 -206215.6817 17741.6142 111.0582 0.0000 34102.0443 -149415.7223 297.8216 -183517.7666 -149313.1131 298.9837 -136.9085 -105.9752 556521.0515 47.6761 47.9661 PRESSURE: 155080 -165.693 59.8707 -6.10367 28.9943 20.5075 12.1404 -33.4736 137.888 -147.165 GPRESSURE: 155080 -151.427 115.268 97.2903 43.5638 92.9096 79.1906 -65.6258 83.7351 -145.221 PRESSAVG: 155080 27.0101 109.206 78.912 62.5839 179.024 -29.6935 103.831 50.8313 -236.618 GPRESSAVG: 155080 27.3949 112.281 81.636 61.7293 183.279 -42.5588 107.465 48.6147 -241.119 TIMING: 155080 CPU: 470.029, 0.00286368/step Wall: 470.029, 0.00286368/step, 0.274372 hours remaining, 204.316406 MB of memory in use. ENERGY: 155080 741.6143 2066.5309 1975.8972 111.7242 -206276.5225 17785.9620 109.2506 0.0000 34047.6177 -149437.9254 297.3463 -183485.5431 -149338.6694 297.6297 -97.4502 -67.9127 557110.0529 -10.1947 -10.1487 PRESSURE: 155120 -219.86 -119.468 113.638 -108.034 -304.377 21.0958 76.6918 154.984 -255.79 GPRESSURE: 155120 -188.978 -118.556 133.977 -136.933 -262.237 71.1339 127.479 131.211 -238.021 PRESSAVG: 155120 -71.1763 4.21132 31.1367 -13.0301 69.0083 -50.3672 -3.5241 106.118 -123.597 GPRESSAVG: 155120 -66.3696 7.27239 50.3004 -16.0857 66.4532 -45.3598 -7.18912 108.055 -126.241 TIMING: 155120 CPU: 470.145, 0.00290661/step Wall: 470.145, 0.00290661/step, 0.278453 hours remaining, 204.316406 MB of memory in use. ENERGY: 155120 760.7118 2066.2489 1989.3068 131.7020 -205840.1907 17590.0775 120.4394 0.0000 33788.4280 -149393.2763 295.0827 -183181.7042 -149301.2987 297.7264 -260.0089 -229.7453 558295.6338 -41.9218 -42.0524 PRESSURE: 155160 -1.86935 69.0531 -7.71889 142.907 -55.3677 4.44426 -55.1546 84.4302 -91.04 GPRESSURE: 155160 19.6724 88.5267 17.5045 117.685 -11.7506 43.7372 -47.2281 78.4107 -58.6154 PRESSAVG: 155160 17.7573 -154.849 76.6776 -107.396 -21.7747 -106.594 38.065 -12.5818 20.6799 GPRESSAVG: 155160 15.2047 -169.138 60.8197 -96.8871 -23.1882 -101.796 37.5071 -13.5334 26.0856 TIMING: 155160 CPU: 470.262, 0.00291834/step Wall: 470.262, 0.00291834/step, 0.279544 hours remaining, 204.316406 MB of memory in use. ENERGY: 155160 734.9339 1996.3574 1975.2495 107.0740 -206250.0298 17826.3881 114.7275 0.0000 34197.2475 -149298.0519 298.6531 -183495.2994 -149204.9301 298.0970 -49.4257 -16.8979 556990.8103 5.5542 6.0340 PRESSURE: 155200 -45.8438 -197.602 -77.6359 -56.7338 -66.9391 -169.827 -161.873 -87.4861 150.4 GPRESSURE: 155200 -27.6972 -147.997 -69.8008 -68.7736 5.23162 -57.0216 -165.778 23.9502 170.23 PRESSAVG: 155200 -36.6275 -108.717 77.6621 -3.92889 84.2726 -89.3032 9.81443 -2.25783 -74.477 GPRESSAVG: 155200 -35.7852 -96.5936 76.2607 -15.9755 85.4271 -95.1238 8.05605 0.618208 -74.6536 TIMING: 155200 CPU: 470.377, 0.00287625/step Wall: 470.377, 0.00287625/step, 0.275481 hours remaining, 204.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 155200 747.1553 2032.7291 1987.1461 120.4789 -206479.9704 17998.2545 109.9100 0.0000 34137.8295 -149346.4670 298.1342 -183484.2965 -149252.4104 297.9202 12.5391 49.2550 555638.1895 -8.9440 -8.3372 PRESSURE: 155240 14.2034 -185.951 110.86 -38.2384 -301.967 17.929 24.7697 36.6297 -76.9701 GPRESSURE: 155240 -5.28003 -214.813 196.507 -3.52863 -221.066 65.6576 -30.973 -8.07666 -39.1455 PRESSAVG: 155240 34.7174 -170.88 31.6271 -11.1797 -60.1517 -108.22 -69.5414 -66.5399 207.842 GPRESSAVG: 155240 30.5694 -173.416 25.4648 -16.3158 -57.2217 -113.702 -64.1465 -64.9373 207.624 TIMING: 155240 CPU: 470.494, 0.0029466/step Wall: 470.494, 0.0029466/step, 0.282186 hours remaining, 204.316406 MB of memory in use. ENERGY: 155240 750.7206 2095.0289 1982.0739 121.4649 -206241.7919 17540.2838 111.6200 0.0000 34282.6959 -149357.9039 299.3993 -183640.5998 -149260.9690 298.9627 -121.5779 -88.4971 555257.0881 60.8025 60.3239 PRESSURE: 155280 -213.338 -126.587 -85.9018 -25.1105 -7.92341 58.2555 -61.2034 -37.9205 -157.487 GPRESSURE: 155280 -133.956 -144.011 -50.3626 -37.5086 45.501 36.0282 -134.203 24.5711 -170.868 PRESSAVG: 155280 -4.25186 -172.515 0.539975 -45.469 -120.681 43.5868 -27.4801 11.3057 29.0995 GPRESSAVG: 155280 -1.22226 -179.568 -3.03194 -32.8389 -124.414 57.4018 -22.166 10.1484 30.6073 TIMING: 155280 CPU: 470.613, 0.00296359/step Wall: 470.613, 0.00296359/step, 0.28378 hours remaining, 204.316406 MB of memory in use. ENERGY: 155280 711.8673 2004.4800 1966.4520 122.6681 -205926.7053 17475.5747 115.3134 0.0000 34095.0836 -149435.2662 297.7608 -183530.3498 -149336.1963 298.5461 -126.2497 -86.4410 555227.3107 -31.9444 -31.6763 PRESSURE: 155320 -122.188 -53.8433 -185.513 -55.1524 80.8721 247.564 -152.308 -19.0404 -60.6721 GPRESSURE: 155320 -112.207 -31.6187 -216.84 -131.213 84.8345 356.894 -168.353 -123.04 22.5795 PRESSAVG: 155320 -168.182 -25.1601 -69.229 22.5262 44.6515 24.8765 -37.7555 -166.761 42.1871 GPRESSAVG: 155320 -163.309 -17.6405 -64.3045 22.3931 42.0747 27.4313 -40.8297 -171.9 40.6619 TIMING: 155320 CPU: 470.729, 0.00289129/step Wall: 470.729, 0.00289129/step, 0.276825 hours remaining, 204.316406 MB of memory in use. ENERGY: 155320 746.1441 2094.2629 1972.1983 101.5896 -206506.0980 17857.8805 116.2288 0.0000 34087.4519 -149530.3419 297.6942 -183617.7938 -149442.0214 299.0339 -33.9959 -1.5975 555719.8305 -27.1144 -26.8574 PRESSURE: 155360 150.191 228.339 57.1718 187.843 -16.8759 53.5181 113.366 -198.296 -217.517 GPRESSURE: 155360 168.851 190.254 69.1352 144.135 49.2374 67.1261 66.9064 -238.314 -201.051 PRESSAVG: 155360 -12.3679 -1.91496 -38.5525 -30.1623 68.4979 103.92 7.31475 -166.59 -2.28626 GPRESSAVG: 155360 -11.3133 -3.1251 -33.0395 -31.0837 71.3355 91.6654 7.46909 -163.15 -6.07937 TIMING: 155360 CPU: 470.846, 0.00293706/step Wall: 470.846, 0.00293706/step, 0.281175 hours remaining, 204.316406 MB of memory in use. ENERGY: 155360 721.1614 2047.4147 1976.3696 109.0161 -206238.5549 17719.5758 115.2340 0.0000 34008.7310 -149541.0522 297.0067 -183549.7832 -149439.5676 297.7712 -28.0673 5.6792 556282.9227 17.9479 17.9809 PRESSURE: 155400 -42.363 -121.261 -152.807 -188.786 -146.166 99.73 -58.8048 -94.4837 -113.707 GPRESSURE: 155400 82.6904 -140.209 -188.287 -148.794 -169.373 113.571 -23.9837 -12.5723 -111.224 PRESSAVG: 155400 78.5308 61.8238 81.3408 11.2187 -103.103 158.542 148.855 -48.9399 -46.5962 GPRESSAVG: 155400 76.7442 63.9276 83.8824 20.7735 -106.724 160.639 145.686 -45.6396 -40.4157 TIMING: 155400 CPU: 470.964, 0.00294068/step Wall: 470.964, 0.00294069/step, 0.281489 hours remaining, 204.316406 MB of memory in use. ENERGY: 155400 733.8048 2047.2420 1980.6596 105.7866 -206328.2711 17823.8720 108.7298 0.0000 33979.9631 -149548.2132 296.7555 -183528.1763 -149460.5092 297.1331 -100.7453 -65.9688 555981.3555 -23.7228 -23.4650 PRESSURE: 155440 104.208 -85.3206 -143.267 -107.849 -156.75 80.5512 -5.92875 -180.644 186.461 GPRESSURE: 155440 110.866 -74.8372 -211.806 -91.5432 -39.4963 127.919 8.12794 -188.695 179.66 PRESSAVG: 155440 67.1537 -36.9295 -120.172 -93.4265 32.0212 98.485 -0.827403 -127.383 -135.543 GPRESSAVG: 155440 63.0225 -42.4362 -113.657 -100.629 37.2656 104.561 5.69745 -138.004 -136.194 TIMING: 155440 CPU: 471.084, 0.00299324/step Wall: 471.084, 0.00299324/step, 0.286486 hours remaining, 204.316406 MB of memory in use. ENERGY: 155440 746.4851 2060.2888 1975.3338 113.2402 -206709.7571 18067.0338 111.7054 0.0000 34078.8028 -149556.8673 297.6187 -183635.6700 -149455.4526 296.8014 44.6397 83.6768 556204.9456 -12.1226 -11.9688 PRESSURE: 155480 -28.8964 -55.414 -85.9683 -38.3118 292.051 -9.5539 13.5226 -110.799 141.071 GPRESSURE: 155480 -40.9454 28.3838 -142.458 -29.8602 330.215 -37.3316 56.909 -65.0751 220.358 PRESSAVG: 155480 -13.6009 7.5323 -85.5024 17.2005 56.3516 50.7784 45.7639 -136.661 21.5752 GPRESSAVG: 155480 -5.07842 16.1227 -96.6293 16.5892 54.7952 57.499 46.0092 -134.207 13.5776 TIMING: 155480 CPU: 471.202, 0.00297142/step Wall: 471.202, 0.00297142/step, 0.284365 hours remaining, 204.316406 MB of memory in use. ENERGY: 155480 706.1890 2088.0910 1969.3653 118.2598 -206554.8971 18010.4020 117.2769 0.0000 33982.9801 -149562.3329 296.7818 -183545.3131 -149469.2080 298.2556 134.7418 169.8758 556277.3616 21.4420 21.0981 PRESSURE: 155520 96.3721 -48.1176 16.7783 -23.2998 20.1694 -140.54 -6.24027 -177.985 190.196 GPRESSURE: 155520 179.921 -11.3089 55.2305 8.14526 19.9111 -90.8226 -143.357 -154.805 213.156 PRESSAVG: 155520 48.6152 -58.3459 -103.626 -32.4045 -12.667 -46.3744 -62.1992 -97.2253 22.0966 GPRESSAVG: 155520 44.7437 -64.7992 -97.5904 -24.2583 -14.3702 -55.1426 -68.567 -92.4581 26.9504 TIMING: 155520 CPU: 471.321, 0.00296737/step Wall: 471.321, 0.00296737/step, 0.283944 hours remaining, 204.316406 MB of memory in use. ENERGY: 155520 700.0874 2115.2857 1962.6785 109.6067 -206662.8283 18035.2265 112.9945 0.0000 34059.5472 -149567.4019 297.4505 -183626.9491 -149478.1599 297.6551 102.2458 137.6628 556549.3019 19.3483 19.1080 PRESSURE: 155560 5.80046 -87.6866 -4.67629 -93.2317 -51.3588 34.6502 -44.4988 126.8 336.298 GPRESSURE: 155560 35.5028 -136.674 -36.365 -143.952 10.687 101.509 -106.069 114.857 347.391 PRESSAVG: 155560 11.2687 -196.483 19.3375 -188.576 -34.0817 -54.4846 -26.8759 -40.6455 8.78871 GPRESSAVG: 155560 7.44329 -197.629 12.7084 -199.928 -25.7648 -58.7109 -28.9114 -49.3269 4.75743 TIMING: 155560 CPU: 471.441, 0.00299035/step Wall: 471.441, 0.00299035/step, 0.28611 hours remaining, 204.316406 MB of memory in use. ENERGY: 155560 764.0215 2031.1172 1966.1286 117.8593 -206540.8753 17969.5562 107.1706 0.0000 33936.2353 -149648.7865 296.3736 -183585.0218 -149565.5623 296.1683 96.9131 131.1935 555815.5267 -4.6748 -4.5214 PRESSURE: 155600 -101.73 114.587 -25.1153 60.5579 63.6197 -167.135 33.97 -60.6188 220.346 GPRESSURE: 155600 -19.2807 120.727 34.4604 112.82 83.3884 -163.693 -76.596 -32.3549 227.288 PRESSAVG: 155600 -97.3492 46.5972 -60.9872 24.1392 -65.3863 -74.556 -42.7765 36.6495 69.0233 GPRESSAVG: 155600 -96.6599 46.8081 -52.3129 35.3078 -70.5772 -78.9686 -37.6551 55.4504 71.9204 TIMING: 155600 CPU: 471.556, 0.00289289/step Wall: 471.556, 0.00289289/step, 0.276753 hours remaining, 204.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 155600 686.6067 2126.8990 1978.9497 118.2403 -206389.5718 17771.8706 111.9068 0.0000 33996.4162 -149598.6824 296.8992 -183595.0986 -149506.8870 297.1732 60.7450 97.1319 555356.8338 -31.2374 -31.7723 PRESSURE: 155640 -98.0557 -17.3534 -205.2 -93.2805 -37.0736 -2.23533 -110.686 66.3009 134.509 GPRESSURE: 155640 -4.75637 -29.2667 -217.923 -104.372 -40.3767 -76.2074 -144.816 92.2728 146.344 PRESSAVG: 155640 -29.885 18.1986 -73.9167 -47.5096 -34.7331 -175.461 2.4638 -75.4998 8.16623 GPRESSAVG: 155640 -25.7094 13.4323 -79.7124 -49.2136 -37.188 -174.009 3.245 -90.8121 6.29531 TIMING: 155640 CPU: 471.673, 0.00291436/step Wall: 471.673, 0.00291435/step, 0.278774 hours remaining, 204.316406 MB of memory in use. ENERGY: 155640 719.7754 2037.6769 2009.5194 121.0687 -206516.5108 17762.8077 121.8853 0.0000 34077.6662 -149666.1111 297.6087 -183743.7772 -149573.9962 296.8583 -0.2069 33.7371 555783.4785 -18.8173 -18.8674 PRESSURE: 155680 -183.142 -55.4064 -25.918 -119.657 49.3738 16.5966 33.8422 29.1064 -94.5859 GPRESSURE: 155680 -184.57 19.13 2.88564 -122.574 94.6938 101.4 -2.81115 -30.167 -42.034 PRESSAVG: 155680 -5.85012 -77.6309 -139.295 -153.185 -6.45271 -53.6279 -69.9296 -13.9036 113.636 GPRESSAVG: 155680 -12.4917 -66.1507 -137.269 -155.212 -2.41989 -47.6927 -78.0303 -8.46968 116.377 TIMING: 155680 CPU: 471.79, 0.00291956/step Wall: 471.79, 0.00291956/step, 0.27924 hours remaining, 204.316406 MB of memory in use. ENERGY: 155680 756.7875 2082.1174 1984.3528 117.8016 -206547.5510 17818.0398 122.5941 0.0000 34061.1266 -149604.7312 297.4643 -183665.8578 -149506.3304 297.1360 -76.1180 -43.9702 555659.7995 33.7779 33.8220 PRESSURE: 155720 300.229 -82.5456 -20.7023 -113.347 197.885 36.0343 57.7684 -3.21378 -173.007 GPRESSURE: 155720 348.374 -101.655 -5.45059 -116.301 155.795 51.3615 24.0269 74.4277 -89.6493 PRESSAVG: 155720 104.441 75.0239 -68.4481 30.5966 -3.60775 36.5063 20.4218 6.11727 -122.255 GPRESSAVG: 155720 112.172 73.9093 -73.9408 27.8836 -7.23248 35.2845 23.7745 6.68639 -126.252 TIMING: 155720 CPU: 471.905, 0.00289396/step Wall: 471.905, 0.00289396/step, 0.276759 hours remaining, 204.316406 MB of memory in use. ENERGY: 155720 695.0089 2022.6809 1977.1478 97.7952 -206564.4583 17968.7051 115.6183 0.0000 34029.3224 -149658.1798 297.1865 -183687.5022 -149575.6167 297.5931 108.3691 138.1731 555945.2192 -7.1406 -7.1041 PRESSURE: 155760 188.447 43.8055 -28.9387 7.04947 140.226 -146.104 28.6194 -182.418 197.26 GPRESSURE: 155760 191.622 21.8916 -42.5132 -5.41381 168.212 -158.653 112.78 -91.1261 255.281 PRESSAVG: 155760 92.7775 -5.83714 -50.9029 -32.481 -2.17364 166.858 -1.66568 119.919 -163.92 GPRESSAVG: 155760 83.2124 -12.6797 -47.8586 -30.8702 -1.22828 159.228 3.87098 121.232 -156.328 TIMING: 155760 CPU: 472.024, 0.00295136/step Wall: 472.024, 0.00295136/step, 0.282216 hours remaining, 204.316406 MB of memory in use. ENERGY: 155760 740.8180 2067.3976 1976.8984 118.1814 -206743.5859 18156.6045 118.5702 0.0000 33878.0985 -149687.0172 295.8659 -183565.1157 -149599.7832 297.4226 175.3109 205.0385 555541.8935 -24.4386 -24.7814 PRESSURE: 155800 -95.9486 8.21549 -80.4081 -92.9184 -97.6898 11.9478 -40.6511 -20.9379 9.36238 GPRESSURE: 155800 -25.7525 32.5866 -75.6007 4.23587 -52.664 6.19923 -3.16555 -51.65 -2.7696 PRESSAVG: 155800 -10.9621 -14.6024 -12.7955 -84.028 -95.3101 -0.857311 49.2507 -23.1622 -86.4097 GPRESSAVG: 155800 -2.83701 -5.23431 -13.0061 -94.1531 -96.7999 16.6138 41.4502 -28.6043 -91.9086 TIMING: 155800 CPU: 472.141, 0.00293354/step Wall: 472.141, 0.00293354/step, 0.280479 hours remaining, 204.316406 MB of memory in use. ENERGY: 155800 737.9945 2061.3664 1986.4257 123.1301 -206805.6674 18019.8201 115.8354 0.0000 34082.3918 -149678.7034 297.6500 -183761.0952 -149579.7963 297.4962 -61.4253 -27.0621 556445.3931 -64.2273 -63.8485 PRESSURE: 155840 146.779 121.305 30.8828 -1.17124 127.399 99.658 50.9576 66.6115 140.44 GPRESSURE: 155840 168.342 110.953 46.8021 -32.6792 128.169 141.337 58.6204 5.56789 212.463 PRESSAVG: 155840 24.7995 60.4542 65.9265 -58.1056 -46.3704 122.237 98.2706 70.6528 140.76 GPRESSAVG: 155840 16.85 55.4325 60.1738 -58.9632 -45.8932 108.914 103.406 71.9695 147.594 TIMING: 155840 CPU: 472.256, 0.00288267/step Wall: 472.256, 0.00288267/step, 0.275583 hours remaining, 204.316406 MB of memory in use. ENERGY: 155840 712.6936 2063.5918 1963.2313 120.2228 -207258.7516 18257.2228 108.6742 0.0000 34452.5401 -149580.5751 300.8826 -184033.1152 -149482.0772 298.6685 138.2061 169.6582 555891.8790 39.7296 39.5170 PRESSURE: 155880 -239.417 51.8637 4.55336 -31.2337 -58.7184 -56.7953 -19.5503 -11.16 326.877 GPRESSURE: 155880 -159.753 18.9414 11.8105 6.09759 -66.6788 -15.2576 16.0973 -44.3388 354.353 PRESSAVG: 155880 -191.099 67.7509 88.1516 -39.8342 43.7037 94.9648 77.4505 106.352 19.975 GPRESSAVG: 155880 -180.492 62.3906 94.9504 -25.2508 40.7635 92.659 71.1508 108.903 13.9498 TIMING: 155880 CPU: 472.374, 0.00293705/step Wall: 472.374, 0.00293705/step, 0.280749 hours remaining, 204.316406 MB of memory in use. ENERGY: 155880 774.5297 2018.6437 1986.4621 119.7794 -206621.6209 17958.6967 110.7090 0.0000 34097.3432 -149555.4571 297.7806 -183652.8003 -149466.2097 298.0993 9.5806 42.6405 555973.5111 -42.4733 -41.9262 PRESSURE: 155920 -50.0572 -103.112 -82.8594 -155.566 -81.106 159.037 -97.0235 178.616 236.431 GPRESSURE: 155920 -35.1419 -67.5541 -137.903 -184.843 -23.9219 186.77 -31.5507 226.385 250.788 PRESSAVG: 155920 -36.4726 14.5623 -4.13465 -52.1712 -139.389 13.0221 -15.8718 75.0876 260.552 GPRESSAVG: 155920 -39.0977 5.70021 -6.91139 -45.1387 -135.153 19.9582 -11.7144 72.6398 257.842 TIMING: 155920 CPU: 472.49, 0.00291632/step Wall: 472.49, 0.00291633/step, 0.278736 hours remaining, 204.316406 MB of memory in use. ENERGY: 155920 741.0280 2007.0129 1984.3075 108.4711 -206551.6423 17951.1353 117.3214 0.0000 34084.1058 -149558.2602 297.6650 -183642.3660 -149462.7260 297.8697 35.0891 63.9080 556364.3943 28.2301 27.8639 PRESSURE: 155960 47.96 -95.2218 -129.362 -88.4107 -73.0643 -169.337 -132.24 -162.46 -118.226 GPRESSURE: 155960 90.6251 -12.4613 -261.384 -136.847 -72.5055 -124.996 -66.9287 -158.083 -53.4761 PRESSAVG: 155960 -9.308 -99.422 -69.8596 -117.705 -102.076 5.96264 -80.6284 17.5144 87.8032 GPRESSAVG: 155960 -9.45666 -89.1789 -74.1637 -117.58 -101.022 4.09353 -81.831 19.5854 87.8384 TIMING: 155960 CPU: 472.606, 0.00290095/step Wall: 472.606, 0.00290095/step, 0.277234 hours remaining, 204.316406 MB of memory in use. ENERGY: 155960 740.0330 2032.4578 1978.3762 111.6090 -206696.5601 18123.8983 108.3720 0.0000 33945.7139 -149656.0999 296.4564 -183601.8138 -149561.6673 297.9039 -47.7769 -11.7855 556231.4673 -7.8602 -7.5468 PRESSURE: 156000 -4.31416 -76.432 -116.899 -2.71619 206.786 -14.5297 -128.756 17.4665 5.12703 GPRESSURE: 156000 -49.0899 -82.0423 -132.592 -121.635 301.788 87.4086 -76.156 -20.0129 45.2029 PRESSAVG: 156000 -78.0647 -13.3674 -8.04641 29.6168 55.1881 13.9077 -20.036 28.0121 21.8547 GPRESSAVG: 156000 -80.4275 0.637506 -10.6375 14.2589 54.9364 13.0251 -25.4421 24.6031 23.746 TIMING: 156000 CPU: 472.726, 0.00297908/step Wall: 472.726, 0.00297908/step, 0.284668 hours remaining, 204.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 156000 754.3245 2072.0218 1981.3181 108.9438 -206675.5540 18013.0298 110.5393 0.0000 34039.3246 -149596.0522 297.2739 -183635.3768 -149497.1667 297.9440 69.1995 99.3003 556561.3667 -0.3406 -0.5817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 156000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 156000 WRITING COORDINATES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 156000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 156040 166.992 34.6127 90.5729 77.1495 -102.869 -112.885 35.432 -24.5052 156.579 GPRESSURE: 156040 216.029 77.6735 114.631 78.8272 -88.516 -35.554 109.045 -58.2475 185.179 PRESSAVG: 156040 57.8383 -20.0111 -57.862 47.6357 -4.10657 -135.591 -67.7209 -75.066 -10.4612 GPRESSAVG: 156040 63.4025 -28.1236 -40.6843 53.7327 -9.11873 -133.661 -62.8086 -75.942 -9.79936 TIMING: 156040 CPU: 472.909, 0.00457954/step Wall: 472.909, 0.00457954/step, 0.43755 hours remaining, 204.316406 MB of memory in use. ENERGY: 156040 732.2531 2098.9446 1985.4302 105.9227 -206693.9310 18190.5909 122.6866 0.0000 34000.3509 -149457.7520 296.9335 -183458.1029 -149361.1644 297.9002 73.5673 104.2307 557359.1624 14.4235 14.8281 PRESSURE: 156080 -316.495 11.3163 31.2469 47.1208 -443.806 -65.968 58.1197 11.008 -114.169 GPRESSURE: 156080 -329.938 59.5654 -7.96025 -60.1784 -362.109 -79.4752 108.806 -36.5605 -90.5773 PRESSAVG: 156080 -113.277 -1.95766 94.0466 22.7656 -84.0321 -135.076 49.6994 -42.9455 43.4279 GPRESSAVG: 156080 -123.435 -13.0511 82.9439 15.9445 -80.535 -136.387 52.1763 -45.3633 50.241 TIMING: 156080 CPU: 473.026, 0.00293439/step Wall: 473.026, 0.00293439/step, 0.280332 hours remaining, 204.316406 MB of memory in use. ENERGY: 156080 740.5282 2070.6689 1984.3104 105.5783 -205993.7190 17386.4520 117.7565 0.0000 34185.2842 -149403.1407 298.5486 -183588.4248 -149312.9290 297.6234 -291.4896 -260.8749 557675.8574 -51.2939 -51.2429 PRESSURE: 156120 -326.991 -84.5997 -31.2469 -55.7203 76.05 -135.356 15.5494 -106.22 301.655 GPRESSURE: 156120 -226.854 -116.568 -40.2097 -13.1971 59.933 -55.43 32.2843 -155.821 321.581 PRESSAVG: 156120 -212.94 23.4014 -113.275 60.4843 -93.1026 -99.4056 -53.7194 -37.6243 223.412 GPRESSAVG: 156120 -206.248 32.2406 -113.603 47.602 -94.1838 -105.601 -54.8308 -34.3326 219.007 TIMING: 156120 CPU: 473.144, 0.00295255/step Wall: 473.144, 0.00295255/step, 0.282034 hours remaining, 204.316406 MB of memory in use. ENERGY: 156120 758.9833 2078.8538 1979.2009 120.8307 -206362.4364 17901.4213 107.3795 0.0000 33960.9128 -149454.8539 296.5891 -183415.7667 -149361.3589 296.9909 16.9047 51.5534 556903.2215 -27.5437 -27.1416 PRESSURE: 156160 -257.295 73.8948 155.316 74.9633 267.869 -69.6033 228.558 -142.299 502.082 GPRESSURE: 156160 -191.924 155.575 90.2312 30.6622 256.161 -57.1991 221.956 -179.473 558.9 PRESSAVG: 156160 -355.041 99.0232 -42.9781 118.198 -34.6753 -101.548 20.7948 -123.771 333.026 GPRESSAVG: 156160 -358.683 95.2483 -42.7277 134.246 -31.5328 -96.3344 8.86168 -129.327 333.691 TIMING: 156160 CPU: 473.262, 0.00294576/step Wall: 473.262, 0.00294576/step, 0.281352 hours remaining, 204.316406 MB of memory in use. ENERGY: 156160 685.0631 2086.7143 1977.3253 126.5863 -206541.8858 18093.6027 103.2289 0.0000 33969.6082 -149499.7570 296.6650 -183469.3652 -149407.6048 297.6756 170.8851 207.7123 556214.9125 -18.8971 -18.8417 PRESSURE: 156200 55.8227 -57.9035 99.5471 -111.888 -124.954 -21.8598 128.295 -103.893 -164.949 GPRESSURE: 156200 73.4717 -33.6299 15.0717 -153.292 -89.2966 -59.7961 140.318 -22.0965 -124.621 PRESSAVG: 156200 -45.4489 -31.817 12.5843 -70.4085 55.3096 -21.6322 71.6169 -128.271 90.8404 GPRESSAVG: 156200 -39.1869 -27.0856 5.62513 -67.7624 51.6074 -21.4405 79.0948 -124.101 89.1216 TIMING: 156200 CPU: 473.38, 0.00294644/step Wall: 473.38, 0.00294644/step, 0.281385 hours remaining, 204.316406 MB of memory in use. ENERGY: 156200 728.4610 2132.7344 1959.3256 109.0007 -206506.5807 17865.7306 110.3724 0.0000 34097.6254 -149503.3307 297.7830 -183600.9561 -149409.5875 298.1942 -78.0268 -46.8152 557251.2705 33.5670 33.8474 PRESSURE: 156240 38.1173 81.557 107.044 23.9149 -114.199 -116.551 33.9862 -214.996 -76.7388 GPRESSURE: 156240 54.7794 90.6328 33.5664 23.9611 -70.8684 -149.376 109.552 -207.116 -24.2449 PRESSAVG: 156240 -1.19727 30.7681 69.4065 -24.3063 -112.993 9.31405 30.8723 -83.1936 -33.4937 GPRESSAVG: 156240 -4.15186 33.8223 67.8662 -22.0302 -104.744 2.26543 42.3962 -76.9489 -37.5864 TIMING: 156240 CPU: 473.498, 0.00294432/step Wall: 473.498, 0.00294432/step, 0.28115 hours remaining, 204.316406 MB of memory in use. ENERGY: 156240 757.5309 2081.0413 1959.0853 108.8943 -206498.6778 17945.9786 116.5620 0.0000 34049.4393 -149480.1462 297.3622 -183529.5855 -149388.9929 297.3300 -50.9401 -13.4446 557563.3758 -49.2280 -48.8273 PRESSURE: 156280 -360.062 2.24081 128.034 11.4532 15.2648 -12.281 84.3356 -9.20826 1.86043 GPRESSURE: 156280 -277.59 -21.8231 66.6551 -35.1431 2.34215 19.9379 109.058 -47.6842 24.1631 PRESSAVG: 156280 -47.3933 140.407 60.2289 113.673 42.7976 -63.5371 -1.53892 -113.945 44.6925 GPRESSAVG: 156280 -47.7827 136.616 69.438 108.452 37.8087 -57.663 -11.9226 -120.125 49.5764 TIMING: 156280 CPU: 473.614, 0.00292066/step Wall: 473.614, 0.00292066/step, 0.278858 hours remaining, 204.316406 MB of memory in use. ENERGY: 156280 765.1670 2049.8785 2007.3470 109.6426 -206680.8029 17951.6188 119.5265 0.0000 34176.3743 -149501.2482 298.4708 -183677.6226 -149400.7103 297.6296 -114.3123 -83.6950 556736.6432 13.3656 13.2008 LDB: ============= START OF LOAD BALANCING ============== 477.024 LDB: ============== END OF LOAD BALANCING =============== 477.024 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 477.026 PRESSURE: 156320 117.576 -155.266 168.889 -88.6181 -171.078 -117.002 119.646 -3.49394 -62.0592 GPRESSURE: 156320 147.157 -89.9078 213.247 -132.508 -60.6478 -135.214 87.3204 -1.68137 -103.359 PRESSAVG: 156320 10.2001 -120.72 20.1694 -78.4571 -31.872 -125.794 -22.4095 -53.5299 -0.625387 GPRESSAVG: 156320 8.30877 -118.3 15.647 -86.27 -28.5052 -124.281 -19.6854 -49.1953 -0.983831 TIMING: 156320 CPU: 473.732, 0.00294673/step Wall: 473.732, 0.00294672/step, 0.281314 hours remaining, 205.214844 MB of memory in use. ENERGY: 156320 694.4503 2065.0103 1985.6146 114.7241 -206478.4441 18035.8486 120.4650 0.0000 34024.2325 -149438.0986 297.1421 -183462.3311 -149348.3472 298.6211 -38.5205 -5.6165 557220.6688 -7.4324 -7.0601 PRESSURE: 156360 -76.1791 1.40013 21.4351 84.5565 168.465 -197.304 -16.7329 -19.0833 160.431 GPRESSURE: 156360 -28.587 -1.59406 109.82 44.1278 163.363 -152.487 34.8316 -55.9923 220.499 PRESSAVG: 156360 -0.401285 -131.953 123.745 -43.6076 36.5232 -240.427 89.7732 -81.1387 46.884 GPRESSAVG: 156360 4.11547 -134.092 128.099 -33.3903 30.4584 -244.616 95.9114 -86.1113 47.6343 TIMING: 156360 CPU: 473.848, 0.00289618/step Wall: 473.848, 0.00289618/step, 0.276456 hours remaining, 205.417969 MB of memory in use. ENERGY: 156360 742.1006 2076.1630 1955.9467 122.7492 -206622.3003 18021.1907 121.7636 0.0000 34075.7986 -149506.5878 297.5924 -183582.3864 -149419.6486 298.1680 84.2390 118.4250 555708.2195 27.6686 27.4027 LDB: ============= START OF LOAD BALANCING ============== 477.316 LDB: Largest compute 4820 load 0.028748 is 24.4% of average load 0.117590 LDB: Average compute 0.001720 is 1.5% of average load 0.117590 LDB: TIME 477.319 LOAD: AVG 0.11759 MAX 0.160809 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.418 MB LDB: TIME 477.319 LOAD: AVG 0.11759 MAX 0.160809 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.477 MB LDB: TIME 477.319 LOAD: AVG 0.11759 MAX 0.160809 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 477.321 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 477.325 PRESSURE: 156400 34.5899 -55.7742 140.512 2.56693 20.6951 -176.259 53.1157 -15.5894 -122.626 GPRESSURE: 156400 99.7165 -36.795 134.924 -16.0649 -0.477712 -146.521 109.473 -70.0682 -68.2623 PRESSAVG: 156400 -28.6789 -0.187799 76.7499 74.0735 75.6609 -223.671 20.3711 -63.9178 -83.3105 GPRESSAVG: 156400 -26.1589 7.12876 67.8302 61.9024 72.3819 -218.593 6.83026 -55.171 -81.1148 TIMING: 156400 CPU: 473.974, 0.00314691/step Wall: 473.974, 0.00314691/step, 0.300355 hours remaining, 205.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 156400 701.0162 2057.0146 1972.3127 111.1694 -206396.7127 17903.3120 121.7839 0.0000 34037.7709 -149492.3330 297.2603 -183530.1039 -149393.9123 297.1806 -22.4468 10.3255 556849.6369 -12.1095 -11.6306 PRESSURE: 156440 66.7409 24.4183 324.308 20.7967 92.1892 -32.6648 204.39 -1.63905 -86.9475 GPRESSURE: 156440 72.3809 -29.4933 244.857 95.9695 110.958 66.2068 245.845 -50.8347 -17.215 PRESSAVG: 156440 154.435 -74.2913 196.946 -40.8713 -67.4355 -95.2567 87.0157 8.56902 -29.178 GPRESSAVG: 156440 155.118 -83.3257 197.867 -32.5045 -67.0059 -91.7884 94.5036 5.40488 -29.1988 TIMING: 156440 CPU: 474.091, 0.00291457/step Wall: 474.091, 0.00291457/step, 0.278147 hours remaining, 205.472656 MB of memory in use. ENERGY: 156440 738.7986 2023.8661 1973.5557 117.3892 -206298.1225 17892.7835 111.1093 0.0000 34015.0032 -149425.6168 297.0615 -183440.6199 -149322.1536 297.6971 23.9942 55.3745 556451.5232 19.2740 19.6379 PRESSURE: 156480 -31.735 59.3715 163.366 64.6484 308.974 34.7593 57.6755 -129.522 4.17901 GPRESSURE: 156480 5.79195 49.4296 28.3402 92.5998 335.705 125.563 96.9582 -76.2689 42.0961 PRESSAVG: 156480 -18.1491 63.4881 198.527 58.5124 92.824 -79.4932 81.753 -139.852 -136.477 GPRESSAVG: 156480 -24.9541 63.0087 201.086 66.2676 95.4977 -90.5362 84.6918 -133.983 -132.007 TIMING: 156480 CPU: 474.207, 0.00291984/step Wall: 474.207, 0.00291984/step, 0.278618 hours remaining, 205.472656 MB of memory in use. ENERGY: 156480 750.8589 2068.1437 1982.4284 104.3730 -206662.2588 17989.6659 110.2736 0.0000 34114.7760 -149541.7391 297.9328 -183656.5152 -149443.2339 297.6516 93.8061 127.8645 555591.2821 -20.6009 -20.4879 PRESSURE: 156520 -114.149 -12.1308 324.015 16.0432 158.628 2.88601 222.71 -212.664 -18.5364 GPRESSURE: 156520 -48.9121 -41.5802 233.134 -7.94227 157.581 52.8264 305.034 -263.601 32.6019 PRESSAVG: 156520 11.0789 9.21025 150.627 23.2041 151.756 73.9515 57.3349 -143.17 -58.2112 GPRESSAVG: 156520 14.0495 9.16466 153.088 18.896 152.496 77.6734 50.4294 -153.182 -61.3819 TIMING: 156520 CPU: 474.325, 0.00294549/step Wall: 474.325, 0.00294549/step, 0.281033 hours remaining, 205.472656 MB of memory in use. ENERGY: 156520 758.0930 2031.6137 1969.8580 109.3143 -206441.1678 17909.7447 110.4053 0.0000 34002.1607 -149549.9779 296.9493 -183552.1387 -149454.4571 297.3552 8.6477 47.0902 556656.1191 34.8747 35.0545 PRESSURE: 156560 -41.5827 -25.6392 291.452 38.3166 5.16225 216.989 163.946 40.9326 109.289 GPRESSURE: 156560 13.0088 -101.149 244.769 -8.59928 77.2577 232.311 131.619 35.5844 87.6737 PRESSAVG: 156560 -39.7389 6.80762 207.717 58.1018 15.7471 142.125 71.2229 -58.1171 -15.94 GPRESSAVG: 156560 -45.2998 13.4712 219.184 47.1536 20.247 149.764 59.9294 -53.382 -14.7184 TIMING: 156560 CPU: 474.443, 0.00293624/step Wall: 474.443, 0.00293624/step, 0.280117 hours remaining, 205.472656 MB of memory in use. ENERGY: 156560 709.1371 2074.9587 1994.9664 115.7286 -206346.1235 17905.7718 116.8699 0.0000 33994.4635 -149434.2276 296.8821 -183428.6910 -149335.4789 297.1366 24.2894 59.3134 556923.5759 -13.3106 -13.2571 PRESSURE: 156600 -71.3391 57.3968 52.8041 63.2638 -12.0412 137.666 60.427 10.8974 182.446 GPRESSURE: 156600 -8.96979 155.121 67.9408 13.4074 26.0645 94.3113 38.8564 -19.054 177.345 PRESSAVG: 156600 12.3389 -65.2577 78.9143 -28.0428 83.6676 149.203 21.6997 -10.5931 47.9656 GPRESSAVG: 156600 16.9226 -65.1921 68.1591 -16.4809 84.403 146.435 36.0582 -18.9 42.3124 TIMING: 156600 CPU: 474.561, 0.00296901/step Wall: 474.561, 0.00296901/step, 0.283211 hours remaining, 205.472656 MB of memory in use. ENERGY: 156600 759.1200 2005.7426 2001.3174 101.6929 -206430.9809 17920.6686 108.3020 0.0000 34036.5418 -149497.5955 297.2496 -183534.1373 -149401.3288 297.8148 33.0220 64.8133 555532.9681 47.9907 47.8793 PRESSURE: 156640 162.561 157.763 -121.273 126.701 -86.2217 -20.8514 30.5402 13.0757 22.416 GPRESSURE: 156640 188.523 78.2927 -127.635 124.444 -36.0637 -155.502 -44.4334 19.0474 53.6866 PRESSAVG: 156640 -138.405 56.3319 -50.2864 39.5038 177.3 28.4845 22.0819 -28.327 -17.5755 GPRESSAVG: 156640 -141.337 50.0896 -46.598 41.5379 172.111 17.1979 22.2306 -22.1015 -8.82682 TIMING: 156640 CPU: 474.679, 0.00293515/step Wall: 474.679, 0.00293515/step, 0.279948 hours remaining, 205.472656 MB of memory in use. ENERGY: 156640 740.4235 2034.8741 1977.4782 114.6489 -206398.6621 17891.5787 114.3502 0.0000 34072.3294 -149452.9792 297.5621 -183525.3085 -149351.3308 297.4418 32.9184 68.7153 555350.3684 7.1066 7.3157 PRESSURE: 156680 -347.858 100.806 -209.48 60.0595 -58.3584 -100.526 54.5225 28.4122 23.4275 GPRESSURE: 156680 -272.25 125.557 -180.533 90.4562 -33.0128 -83.062 17.7557 16.0711 15.3271 PRESSAVG: 156680 9.2649 69.3247 -183.725 39.7318 -81.1182 -3.78371 27.4065 95.4705 84.262 GPRESSAVG: 156680 19.0387 68.921 -186.301 45.7297 -79.0004 2.82098 22.6275 92.3592 71.9198 TIMING: 156680 CPU: 474.798, 0.0029693/step Wall: 474.798, 0.0029693/step, 0.283172 hours remaining, 205.472656 MB of memory in use. ENERGY: 156680 718.0753 2044.2302 1953.4654 107.2088 -206230.2522 17635.9045 113.4934 0.0000 34231.9654 -149425.9093 298.9563 -183657.8747 -149323.3704 297.5605 -127.5963 -96.6454 555838.2185 4.1362 3.9861 PRESSURE: 156720 52.4714 90.1223 -166.822 8.37419 -133.874 -159.03 117.244 -15.2174 -145.323 GPRESSURE: 156720 63.0388 0.873516 -111.4 16.3876 -108.433 -232.786 75.7515 50.1525 -77.0782 PRESSAVG: 156720 24.7409 53.3844 -174.883 -8.99876 26.7795 -141.192 115.025 2.2629 -87.2432 GPRESSAVG: 156720 13.0184 39.6116 -172.808 -12.0744 29.292 -128.184 117.564 5.1238 -78.2812 TIMING: 156720 CPU: 474.919, 0.00302914/step Wall: 474.919, 0.00302914/step, 0.288845 hours remaining, 205.472656 MB of memory in use. ENERGY: 156720 726.2303 2101.4931 1986.7685 106.0576 -206379.4294 17719.9222 114.1285 0.0000 34188.4117 -149436.4176 298.5759 -183624.8292 -149342.4932 297.4639 -75.5753 -40.8240 555871.5229 -11.9076 -11.9902 PRESSURE: 156760 -64.8677 58.4169 -63.0421 -81.6291 94.4084 -392.766 163.106 -214.347 -76.4752 GPRESSURE: 156760 25.1184 103.234 -51.9234 -73.648 77.0089 -353.439 121.107 -176.575 -41.4602 PRESSAVG: 156760 79.5517 36.2735 -196.994 -59.5405 65.8572 -121.418 81.1137 42.8943 -48.7609 GPRESSAVG: 156760 83.2904 57.964 -209.343 -65.6161 64.4044 -137.498 94.7114 48.6064 -50.2798 TIMING: 156760 CPU: 475.038, 0.00298262/step Wall: 475.038, 0.00298262/step, 0.284376 hours remaining, 205.472656 MB of memory in use. ENERGY: 156760 746.6520 2081.8623 1964.6802 110.9542 -206573.4445 17999.4652 112.4230 0.0000 34155.1214 -149402.2862 298.2852 -183557.4077 -149304.0875 297.7294 -15.6448 20.2224 555870.0202 32.2160 32.4717 PRESSURE: 156800 27.1566 75.8677 16.3706 -64.3128 20.3824 -80.2339 112.75 125.561 84.0516 GPRESSURE: 156800 36.8746 84.9572 -20.9583 -112.966 102.64 -48.6859 115.047 57.2781 114.487 PRESSAVG: 156800 -62.2515 146.881 -148.9 -6.17489 105.282 -231.325 7.13028 -36.3778 -88.6889 GPRESSAVG: 156800 -60.5932 135.58 -149.354 -0.535097 109.7 -225.616 4.42249 -45.0895 -95.8784 TIMING: 156800 CPU: 475.157, 0.00296706/step Wall: 475.157, 0.00296706/step, 0.28286 hours remaining, 205.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 156800 696.9924 2040.0398 1960.2628 125.0038 -206463.4515 17931.3108 115.6430 0.0000 34206.5456 -149387.6533 298.7343 -183594.1989 -149301.2428 298.6143 43.8636 84.6672 556349.1717 -15.2196 -15.5905 PRESSURE: 156840 -15.0279 90.1506 94.7923 -1.39604 -5.73369 -39.9504 108.499 36.0468 -125.438 GPRESSURE: 156840 -0.373832 147.124 -5.40895 28.2259 -7.57898 2.12515 67.1504 -8.59201 -34.8088 PRESSAVG: 156840 45.7819 25.0608 108.758 -94.2604 63.9863 -114.589 163.563 51.8014 -164.186 GPRESSAVG: 156840 45.2824 30.6721 117.117 -101.106 61.2197 -123.102 148.855 50.316 -160.389 TIMING: 156840 CPU: 475.275, 0.00294416/step Wall: 475.275, 0.00294416/step, 0.280644 hours remaining, 205.472656 MB of memory in use. ENERGY: 156840 730.7644 2047.1761 1953.5791 120.9392 -206207.3263 17818.0086 107.4640 0.0000 34019.3676 -149410.0275 297.0996 -183429.3951 -149311.5228 297.7007 -48.7331 -14.2539 557037.6341 -18.1392 -17.9624 PRESSURE: 156880 117.7 10.1947 -102.65 -98.598 -183.503 8.97631 -116.832 -94.4677 126.016 GPRESSURE: 156880 212.248 -2.64938 -89.8516 -147.703 -167.601 27.2654 -122.94 -105.893 131.212 PRESSAVG: 156880 -9.20898 72.6386 -16.8028 -24.3133 95.4164 50.2602 -31.3685 6.01405 -31.1929 GPRESSAVG: 156880 -7.74373 69.3284 -21.7035 -24.6865 90.3715 60.5667 -20.1256 12.1937 -26.5759 TIMING: 156880 CPU: 475.394, 0.00297693/step Wall: 475.394, 0.00297693/step, 0.283734 hours remaining, 205.472656 MB of memory in use. ENERGY: 156880 759.8191 2073.9035 1960.9621 118.7483 -206297.5687 17909.7301 104.8289 0.0000 33985.1219 -149384.4548 296.8005 -183369.5767 -149289.7082 297.5622 20.0712 58.6194 557676.7009 18.3382 18.6840 PRESSURE: 156920 -102.891 -72.7465 -60.4045 -164.316 -3.213 95.1056 -131.168 -82.9089 -17.6074 GPRESSURE: 156920 -24.3581 -83.2847 23.867 -133.275 52.547 19.1346 -219.29 -30.7015 -55.3598 PRESSAVG: 156920 178.827 -110.951 -63.3748 -215.001 -130.071 -11.3316 -100.371 -140.152 7.45479 GPRESSAVG: 156920 179.599 -111.087 -45.4046 -211.503 -127.683 -22.393 -107.64 -136.582 2.79181 TIMING: 156920 CPU: 475.51, 0.0029055/step Wall: 475.51, 0.0029055/step, 0.276894 hours remaining, 205.472656 MB of memory in use. ENERGY: 156920 706.2533 2099.4520 1956.8179 121.8744 -206206.7613 17791.7354 110.2605 0.0000 34070.7496 -149349.6183 297.5483 -183420.3679 -149256.9321 297.5087 -41.2373 -9.0570 557990.4735 18.7369 18.2357 PRESSURE: 156960 -133.393 -139.613 -206.923 -205.994 -264.779 195.309 -229.929 19.8076 -188.488 GPRESSURE: 156960 -124.131 -173.237 -200.03 -199.98 -197.115 179.629 -156.189 94.1924 -166.61 PRESSAVG: 156960 -98.4801 61.5284 -8.553 -22.5763 66.634 169.919 -72.9754 -27.5776 -94.7343 GPRESSAVG: 156960 -100.635 60.2115 -13.7337 -28.073 63.4169 181.393 -69.9945 -39.9534 -89.6117 TIMING: 156960 CPU: 475.627, 0.00293118/step Wall: 475.627, 0.00293118/step, 0.279309 hours remaining, 205.472656 MB of memory in use. ENERGY: 156960 737.9193 2059.1862 1966.8059 119.7298 -205724.7808 17521.6610 118.7640 0.0000 33844.3166 -149356.3979 295.5708 -183200.7145 -149260.0268 297.4340 -195.5532 -162.6187 557369.8026 -42.1935 -42.2767 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 157000 WRITING COORDINATES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 157000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 157000 -38.2961 -49.1119 -121.604 -71.4484 219.91 124.867 -122.021 13.3746 94.2814 GPRESSURE: 157000 -31.2735 27.144 -115.717 -108.963 248.452 137.274 -146.717 -13.7213 151.667 PRESSAVG: 157000 34.6383 -74.0598 -121.961 -118.054 -57.0459 200.797 -125.653 66.0265 20.1628 GPRESSAVG: 157000 32.0006 -73.1666 -123.993 -120.127 -51.7377 194.251 -122.376 78.4856 17.828 TIMING: 157000 CPU: 475.931, 0.00758902/step Wall: 475.931, 0.00758902/step, 0.723065 hours remaining, 205.597656 MB of memory in use. ENERGY: 157000 726.9341 2066.7042 1978.0813 109.2018 -206269.9044 17917.4144 122.7330 0.0000 34072.0892 -149276.7464 297.5600 -183348.8357 -149181.4580 297.4063 91.9652 122.9486 556170.7721 -0.7483 -0.6364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 157000 PRESSURE: 157040 -89.4688 -57.0334 66.4362 -72.237 51.2071 -42.2472 113.933 -101.7 -54.9634 GPRESSURE: 157040 -55.3412 -45.2797 115.993 -148.789 67.9324 -0.849853 158.313 -134.307 -14.5802 PRESSAVG: 157040 -53.6015 -87.0309 75.2879 -104.291 87.2721 43.3137 105.508 -40.5405 31.314 GPRESSAVG: 157040 -46.1757 -76.2533 73.1002 -97.9561 80.0671 48.3513 97.4728 -41.3422 32.2651 TIMING: 157040 CPU: 476.141, 0.00525845/step Wall: 476.141, 0.00525845/step, 0.500955 hours remaining, 205.597656 MB of memory in use. ENERGY: 157040 775.3353 2087.3780 1973.0962 103.4675 -206447.9997 17910.6374 122.9098 0.0000 34177.3205 -149297.8551 298.4790 -183475.1755 -149217.3844 298.2757 -31.0750 -0.6630 555979.8487 21.6616 22.0522 PRESSURE: 157080 -145.005 -31.533 154.438 -35.5143 -95.8454 -215.527 202.701 -206.273 34.3116 GPRESSURE: 157080 -103.946 43.339 189.515 -88.5865 -35.8139 -162.205 204.876 -255.861 40.3066 PRESSAVG: 157080 -86.218 69.6332 36.0245 60.4973 -26.5007 -42.452 79.7842 -66.8092 26.5224 GPRESSAVG: 157080 -90.6446 63.5611 38.4009 60.6061 -19.152 -40.2524 85.2386 -73.4813 23.1207 TIMING: 157080 CPU: 476.26, 0.00298038/step Wall: 476.26, 0.00298038/step, 0.283898 hours remaining, 205.597656 MB of memory in use. ENERGY: 157080 734.1043 2102.5623 1972.3982 115.8468 -206425.8040 17827.9928 110.0906 0.0000 34309.5739 -149253.2350 299.6340 -183562.8090 -149165.6227 299.3152 -68.8462 -33.1511 556262.9212 -28.7321 -28.8919 PRESSURE: 157120 7.69744 -57.2307 14.0579 -46.1309 -261.675 33.8957 67.2594 8.89423 38.2902 GPRESSURE: 157120 -14.5369 -76.0237 29.6697 -32.7008 -188.214 84.4169 69.8087 -33.9247 86.6398 PRESSAVG: 157120 129.307 -23.7558 -7.83658 -24.912 -58.6783 -75.2992 52.5017 -108.542 41.9104 GPRESSAVG: 157120 130.302 -16.8666 -4.38016 -24.0247 -62.4611 -76.8153 61.0637 -106.83 44.1641 TIMING: 157120 CPU: 476.378, 0.00293556/step Wall: 476.378, 0.00293556/step, 0.279595 hours remaining, 205.597656 MB of memory in use. ENERGY: 157120 748.2037 2036.8846 1976.4598 110.2585 -206394.4473 17900.0831 109.4770 0.0000 34307.1066 -149205.9741 299.6125 -183513.0807 -149110.7244 299.1923 -71.8958 -38.7037 555996.3323 37.5131 37.3350 PRESSURE: 157160 71.1769 -128.081 196.501 -69.0835 12.3399 -264.811 277.152 -273.394 292.85 GPRESSURE: 157160 94.9761 -159.934 152.083 -52.2568 88.9791 -234.492 231.993 -177.6 294.159 PRESSAVG: 157160 22.8165 -91.2277 12.4299 -45.7105 -92.6834 -58.0912 83.2008 -52.9629 68.7344 GPRESSAVG: 157160 23.2297 -93.1034 2.28398 -48.1982 -89.3156 -49.5291 76.9348 -58.0651 63.4668 TIMING: 157160 CPU: 476.494, 0.00291923/step Wall: 476.494, 0.00291922/step, 0.278007 hours remaining, 205.597656 MB of memory in use. ENERGY: 157160 722.4031 2051.2766 1958.4432 107.3983 -206881.1334 18175.8512 114.6642 0.0000 34475.2203 -149275.8763 301.0807 -183751.0967 -149181.2396 299.9541 125.4556 159.3714 554902.7001 -0.3775 -0.8730 PRESSURE: 157200 -133.011 -101.057 -4.27322 -80.1794 -141.585 144.07 53.6548 119.291 -156.353 GPRESSURE: 157200 -95.1315 -178.508 -27.6403 -17.2715 -167.967 93.1495 67.3029 89.7979 -75.7529 PRESSAVG: 157200 -3.08755 -60.7688 66.1771 -29.0498 -81.9558 64.0021 132.491 33.688 181.567 GPRESSAVG: 157200 -4.29538 -60.7034 74.862 -33.176 -90.2272 47.4525 126.932 42.8975 190.221 TIMING: 157200 CPU: 476.609, 0.00287311/step Wall: 476.609, 0.00287311/step, 0.273584 hours remaining, 205.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 157200 754.0435 2107.8531 1971.5755 111.6925 -206101.6251 17696.1976 120.0407 0.0000 34073.0472 -149267.1749 297.5684 -183340.2221 -149175.2445 299.1995 -143.6499 -112.9504 555944.5136 32.1745 31.8995 PRESSURE: 157240 -96.5098 -18.1832 126.538 -39.3862 -79.6398 247.19 115.065 165.581 -46.2067 GPRESSURE: 157240 -86.9732 -39.6084 44.5051 -46.0349 8.8472 202.349 124.364 205.839 -35.006 PRESSAVG: 157240 8.70213 -8.34526 67.2906 -1.42091 9.02998 86.6759 89.991 43.9754 14.2694 GPRESSAVG: 157240 5.0614 -17.7614 58.2609 -1.07638 16.4819 86.9612 92.1399 41.6646 8.90316 TIMING: 157240 CPU: 476.725, 0.0028844/step Wall: 476.725, 0.0028844/step, 0.274627 hours remaining, 205.597656 MB of memory in use. ENERGY: 157240 732.7195 2059.5404 1958.1132 117.0350 -206067.9039 17648.5784 116.2429 0.0000 34264.6176 -149171.0569 299.2414 -183435.6745 -149071.6689 298.7188 -74.1188 -37.7107 555178.2278 10.6672 10.1488 PRESSURE: 157280 34.2826 11.5494 36.9492 -44.2584 338.202 -36.6007 23.2653 -111.232 232.918 GPRESSURE: 157280 108.555 -19.7994 25.3705 -27.7256 287.676 -95.0788 23.0557 -126.464 309.321 PRESSAVG: 157280 88.8138 -62.4129 -94.0294 -108.893 -92.4323 148.249 -93.8842 55.9887 140.726 GPRESSAVG: 157280 92.7776 -47.6483 -96.172 -107.787 -93.3298 151.918 -85.1599 55.3542 139.47 TIMING: 157280 CPU: 476.841, 0.00289772/step Wall: 476.841, 0.00289772/step, 0.275863 hours remaining, 205.597656 MB of memory in use. ENERGY: 157280 729.2515 2106.4039 1957.0272 111.6927 -206613.0636 18086.9181 114.1754 0.0000 34382.6787 -149124.9161 300.2725 -183507.5948 -149028.6414 300.0496 201.8008 235.1841 554204.8676 45.7026 46.3058 PRESSURE: 157320 -30.3078 91.0777 -0.636895 40.1665 -279.652 2.50989 -37.3455 -107.644 -126.041 GPRESSURE: 157320 3.57189 -15.5976 -2.92039 115.042 -225.81 -42.805 14.9398 -140.068 -106.076 PRESSAVG: 157320 45.182 -37.7706 7.15223 -93.469 55.2037 -131.12 -10.9275 -208.922 -5.93867 GPRESSAVG: 157320 43.8918 -38.3563 5.64118 -97.9454 49.0412 -129.751 -9.22274 -210.012 0.766561 TIMING: 157320 CPU: 476.956, 0.00289517/step Wall: 476.956, 0.00289517/step, 0.275588 hours remaining, 205.597656 MB of memory in use. ENERGY: 157320 742.7773 2082.5358 1968.9457 127.9380 -205906.5833 17567.9996 129.7435 0.0000 34145.9828 -149140.6606 298.2054 -183286.6434 -149054.1134 300.0773 -145.3336 -109.4381 555821.3824 31.4823 31.2332 PRESSURE: 157360 33.6705 29.0393 -59.7387 23.9117 -17.8237 -21.4388 -103.739 -107.168 105.001 GPRESSURE: 157360 79.4793 3.53293 -50.7711 -50.6131 3.67567 -90.2156 -19.7078 -78.2523 139.957 PRESSAVG: 157360 50.0229 44.2543 51.9581 10.1752 -87.7503 31.9088 -4.92215 -89.1291 -43.1657 GPRESSAVG: 157360 45.5158 34.492 66.4614 14.1307 -82.6445 28.3448 -9.2974 -86.7868 -44.0359 TIMING: 157360 CPU: 477.074, 0.00294562/step Wall: 477.074, 0.00294562/step, 0.280358 hours remaining, 205.597656 MB of memory in use. ENERGY: 157360 745.5783 2041.6784 1962.4155 124.2583 -206612.5737 18024.6123 121.2702 0.0000 34437.1807 -149155.5799 300.7485 -183592.7606 -149055.8226 298.9395 40.2825 74.3707 555006.0753 -26.9644 -27.0548 PRESSURE: 157400 -185.913 69.9795 -12.127 76.5265 -330.015 112.777 -11.0514 83.6165 -456.38 GPRESSURE: 157400 -160.112 63.5397 70.2611 52.7427 -230.629 137.966 -103.702 55.3255 -487.483 PRESSAVG: 157400 -91.4553 -51.8149 87.8178 -53.0331 62.8793 45.5684 53.6616 -19.6708 69.7583 GPRESSAVG: 157400 -88.7443 -52.7169 92.0534 -48.0757 60.9231 45.2815 47.0575 -13.5321 68.2567 TIMING: 157400 CPU: 477.192, 0.00293887/step Wall: 477.192, 0.00293887/step, 0.279682 hours remaining, 205.597656 MB of memory in use. ENERGY: 157400 738.1548 2074.3477 1979.4216 120.8630 -206111.9798 17526.5837 124.4889 0.0000 34455.5511 -149092.5689 300.9089 -183548.1200 -148997.0672 299.3781 -324.1027 -292.7415 556966.8958 13.7274 13.4785 PRESSURE: 157440 304.361 -72.6305 -71.8766 -113.033 173.345 73.5453 -36.2914 215.428 -101.926 GPRESSURE: 157440 342.049 -94.4152 -74.3084 4.89173 148.803 40.7165 -19.9448 169.946 -23.8306 PRESSAVG: 157440 51.0014 17.0045 -78.7642 6.89667 -157.02 71.3757 -66.0583 137.371 -29.1518 GPRESSAVG: 157440 55.2406 20.7433 -86.6141 -3.96479 -159.377 86.0176 -66.4855 134.164 -30.4596 TIMING: 157440 CPU: 477.309, 0.00292151/step Wall: 477.309, 0.00292151/step, 0.277998 hours remaining, 205.597656 MB of memory in use. ENERGY: 157440 765.4490 2081.3689 1962.6748 104.5500 -206294.3198 17976.9488 112.6121 0.0000 34155.1834 -149135.5327 298.2857 -183290.7161 -149040.5207 299.3362 125.2600 155.6739 555251.6833 -45.0567 -44.8653 PRESSURE: 157480 138.48 6.31203 -82.4673 -42.7172 -150.226 -309.379 -25.7993 -113.217 358.676 GPRESSURE: 157480 237.058 28.4699 -83.2111 -48.6813 -149.788 -227.412 -36.7812 -162.276 339.603 PRESSAVG: 157480 99.8831 72.974 -123.274 26.0253 57.1686 -147.427 -82.6658 26.3723 -20.0802 GPRESSAVG: 157480 102.148 66.8989 -120.243 34.9912 59.7008 -156.886 -78.7489 23.9567 -25.5007 TIMING: 157480 CPU: 477.425, 0.00289846/step Wall: 477.425, 0.00289845/step, 0.275772 hours remaining, 205.597656 MB of memory in use. ENERGY: 157480 721.2535 2041.6446 1975.3057 98.0121 -206154.1350 17819.3272 110.5113 0.0000 34239.5828 -149148.4979 299.0228 -183388.0806 -149049.8475 298.7796 115.6435 142.2908 555839.1446 45.6572 45.4495 PRESSURE: 157520 -111.139 51.9538 -210.754 24.6381 73.8512 -321.873 -120.69 -213.573 -132.815 GPRESSURE: 157520 -140.753 31.0742 -164.44 -14.9474 77.9364 -315.005 -136.563 -126.73 -5.09069 PRESSAVG: 157520 -3.36225 23.5297 -103.61 -19.2494 8.78054 -244.144 -24.5074 -86.0892 -79.4346 GPRESSAVG: 157520 -10.6247 18.0558 -104.069 -15.7935 11.6469 -237.436 -27.797 -90.6905 -74.5444 TIMING: 157520 CPU: 477.541, 0.00290306/step Wall: 477.541, 0.00290306/step, 0.276178 hours remaining, 205.597656 MB of memory in use. ENERGY: 157520 704.1118 2086.5612 1980.1399 116.3782 -205944.7492 17575.0819 111.6883 0.0000 34201.0547 -149169.7333 298.6863 -183370.7879 -149076.1712 297.9409 -56.7006 -22.6358 556451.4770 -24.6721 -24.5074 PRESSURE: 157560 -0.270867 -25.677 -95.8767 -73.3124 -225.592 26.1383 -22.4142 68.4775 -273.185 GPRESSURE: 157560 40.5532 18.673 -82.1862 -103.086 -251.321 86.3004 -55.67 64.0118 -185.263 PRESSAVG: 157560 -46.7917 -62.6078 -134.385 -102.297 69.0191 -107.707 -55.1915 -45.7656 -93.2125 GPRESSAVG: 157560 -34.9649 -48.416 -139.311 -115.418 59.775 -117.342 -59.3333 -45.9477 -94.5334 TIMING: 157560 CPU: 477.657, 0.00289611/step Wall: 477.657, 0.00289611/step, 0.275484 hours remaining, 205.597656 MB of memory in use. ENERGY: 157560 788.7082 2119.1838 1955.4539 120.6062 -206245.8805 17874.7885 114.0506 0.0000 34133.9181 -149139.1712 298.1000 -183273.0893 -149050.1407 298.3027 -166.3491 -132.0103 557005.8516 -23.6617 -23.2411 PRESSURE: 157600 -13.1904 -161.15 -59.7307 -189.771 54.151 -1.44735 -20.7459 -12.916 -25.3796 GPRESSURE: 157600 -2.70992 -104.548 -93.023 -262.501 80.9534 25.3975 90.7166 31.8253 33.0889 PRESSAVG: 157600 117.915 93.7402 -166.439 57.8946 95.0065 55.1839 -107.398 77.78 -194.665 GPRESSAVG: 157600 105.622 82.3166 -162.761 64.6155 103.245 57.8188 -93.5088 71.6927 -191.285 TIMING: 157600 CPU: 477.773, 0.00289936/step Wall: 477.773, 0.00289936/step, 0.275761 hours remaining, 205.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 157600 716.4294 2037.2474 1989.5489 107.9851 -206217.0567 17901.3421 111.9355 0.0000 34293.5038 -149059.0646 299.4937 -183352.5684 -148963.4252 299.7555 5.1937 37.1108 556986.0412 6.0857 5.8605 PRESSURE: 157640 292.995 -104.417 -99.3494 -66.1397 42.7038 90.195 -43.9126 12.084 49.3943 GPRESSURE: 157640 334.397 -131.272 -105.128 -131.313 41.6855 191.426 -38.033 -79.3693 101.744 PRESSAVG: 157640 61.2097 -139.681 11.8894 -129.569 -83.545 -10.1919 59.7395 -57.2372 5.87858 GPRESSAVG: 157640 62.3049 -134.555 20.3862 -132.484 -86.786 -11.8023 54.7789 -40.6562 7.37807 TIMING: 157640 CPU: 477.889, 0.00292072/step Wall: 477.889, 0.00292072/step, 0.277761 hours remaining, 205.597656 MB of memory in use. ENERGY: 157640 744.0418 2075.1779 1969.5102 118.5525 -206315.2904 17992.1034 112.2890 0.0000 34224.3280 -149079.2875 298.8896 -183303.6155 -148987.9122 299.6631 128.3644 159.2755 556544.7402 -5.4856 -5.7010 PRESSURE: 157680 175.25 -115.447 0.718296 -30.912 -100.442 -154.754 45.3618 -257.531 106.15 GPRESSURE: 157680 185.803 -160.139 38.3161 37.6365 -42.0673 -76.4665 67.8048 -226.788 126.621 PRESSAVG: 157680 82.0826 -28.5097 -83.9488 36.9593 -47.6469 36.4075 -19.5274 -62.4261 71.7857 GPRESSAVG: 157680 86.6292 -31.9392 -94.2114 39.2795 -47.6135 34.7565 -21.7553 -57.8776 67.5374 TIMING: 157680 CPU: 478.005, 0.00288908/step Wall: 478.005, 0.00288908/step, 0.27472 hours remaining, 205.597656 MB of memory in use. ENERGY: 157680 746.9769 2135.7239 1975.3828 120.0908 -206467.5621 17934.4119 112.9849 0.0000 34341.7953 -149100.1956 299.9154 -183441.9909 -149004.3704 299.8283 60.3194 90.1190 556818.0347 35.4071 35.5177 PRESSURE: 157720 -53.9237 -213.621 43.5252 -148.702 -57.0762 27.3657 43.7497 -43.82 47.405 GPRESSURE: 157720 14.6905 -261.42 -28.1781 -141.984 -28.1542 84.6886 63.7886 -77.6656 49.9899 PRESSAVG: 157720 156.764 -100.105 72.9916 -16.8666 -75.9913 -51.1341 85.3815 -137.963 -117.389 GPRESSAVG: 157720 158.47 -102.597 77.4177 -13.0776 -79.8585 -42.3108 83.8524 -144.273 -116.898 TIMING: 157720 CPU: 478.121, 0.00289647/step Wall: 478.121, 0.00289647/step, 0.27539 hours remaining, 205.597656 MB of memory in use. ENERGY: 157720 711.3524 2075.5946 1997.2824 130.5031 -206045.3498 17636.8120 113.8240 0.0000 34260.6838 -149119.2973 299.2071 -183379.9811 -149017.4175 300.1737 -21.1983 12.1754 556207.1013 -12.2055 -12.7624 PRESSURE: 157760 262.418 -9.52757 62.0062 6.99117 -30.6331 -79.075 -4.53863 -100.654 -69.6253 GPRESSURE: 157760 214.981 -26.9303 -7.00837 -19.1486 56.7037 -24.0782 100.189 -40.0672 -2.25154 PRESSAVG: 157760 0.162486 -16.7828 90.9522 21.2763 29.5398 102.95 58.9944 58.2845 -43.4056 GPRESSAVG: 157760 -5.86398 -8.80116 78.054 14.389 35.8035 98.3135 66.144 53.2798 -43.493 TIMING: 157760 CPU: 478.238, 0.00292376/step Wall: 478.238, 0.00292376/step, 0.277952 hours remaining, 205.597656 MB of memory in use. ENERGY: 157760 758.9729 2093.6249 1985.9423 129.5201 -205934.1245 17760.6758 111.9204 0.0000 34071.3692 -149022.0990 297.5537 -183093.4682 -148924.4676 298.6651 54.0531 89.8109 555835.4623 -4.5678 -4.5178 PRESSURE: 157800 28.0017 20.0789 220.353 -10.4374 24.4649 -0.985256 85.7731 101.075 -189.908 GPRESSURE: 157800 117.128 7.02151 265.83 -7.30407 14.206 29.7736 38.2412 62.0308 -172.99 PRESSAVG: 157800 90.9722 -15.4886 51.9969 -34.9636 121.712 -65.8984 -52.8905 -40.9352 -288.374 GPRESSAVG: 157800 101.414 -17.5261 60.1027 -28.6118 111.583 -66.4783 -58.7488 -44.6246 -288.787 TIMING: 157800 CPU: 478.354, 0.002911/step Wall: 478.354, 0.002911/step, 0.276707 hours remaining, 205.597656 MB of memory in use. ENERGY: 157800 743.5018 2146.4193 1999.8948 109.5821 -206373.1489 17872.2189 123.5985 0.0000 34331.4179 -149046.5156 299.8248 -183377.9335 -148949.7539 298.4584 -45.8139 -13.8854 555518.9268 -25.2300 -25.2633 PRESSURE: 157840 -15.1027 237.134 291.261 174.245 262.141 -81.6207 108.352 59.2575 -20.1291 GPRESSURE: 157840 -32.2207 175.883 289.854 232.168 354.79 -41.2476 109.839 -69.4874 15.2859 PRESSAVG: 157840 149.698 119.755 192.064 83.1251 170.93 -77.0948 31.2666 59.3837 -139.345 GPRESSAVG: 157840 143.895 120.33 192.633 91.7251 175.973 -86.2609 33.5575 73.3843 -137.77 TIMING: 157840 CPU: 478.472, 0.00293666/step Wall: 478.472, 0.00293666/step, 0.279113 hours remaining, 205.597656 MB of memory in use. ENERGY: 157840 734.4263 2093.6948 2002.1998 115.0086 -206282.1751 18023.9272 114.2497 0.0000 34251.6614 -148947.0072 299.1283 -183198.6686 -148855.0821 300.1386 75.6365 112.6185 555902.0714 60.4277 60.6993 PRESSURE: 157880 28.179 2.50312 139.651 -83.2825 -235.569 -213.094 -42.8666 -99.4487 -277.55 GPRESSURE: 157880 64.7088 -67.9242 167.356 95.0006 -199.962 -265.559 -13.2699 -63.0694 -251.115 PRESSAVG: 157880 -29.3676 83.4693 174.766 -5.8257 50.956 -167.121 -27.8155 -33.3622 -36.8199 GPRESSAVG: 157880 -27.4806 71.9836 168.397 -1.82992 51.0957 -155.778 -27.7151 -46.1793 -39.8035 TIMING: 157880 CPU: 478.59, 0.00296083/step Wall: 478.59, 0.00296083/step, 0.281378 hours remaining, 205.597656 MB of memory in use. ENERGY: 157880 735.2343 2109.7905 1994.6053 115.4942 -206244.3101 17756.3280 119.5225 0.0000 34500.6784 -148912.6567 301.3030 -183413.3351 -148826.0593 300.0416 -161.6466 -128.7893 556730.2853 -5.0771 -5.3961 PRESSURE: 157920 -98.6788 -7.64616 22.1568 -41.2436 77.1957 -339.66 -93.8249 -296.558 -308.461 GPRESSURE: 157920 -71.6038 -9.55619 98.0073 21.188 99.7063 -326.327 -113.004 -312.276 -255.64 PRESSAVG: 157920 -94.8068 109.34 66.1375 50.1373 139.857 -199.355 -82.8446 -122.039 -103.237 GPRESSAVG: 157920 -97.175 122.714 72.0703 29.8173 141.833 -204.216 -77.5103 -120.661 -103.196 TIMING: 157920 CPU: 478.709, 0.00297105/step Wall: 478.709, 0.00297105/step, 0.282316 hours remaining, 205.597656 MB of memory in use. ENERGY: 157920 764.7840 2144.6380 2002.6963 101.7793 -206024.0383 17623.4415 115.2528 0.0000 34399.6025 -148871.8438 300.4203 -183271.4464 -148773.8445 300.2816 -109.9813 -75.8457 555574.1477 -19.3957 -19.5127 PRESSURE: 157960 20.5445 -322.124 13.4915 -281.417 -275.092 -115.585 -36.7065 -123.684 -235.687 GPRESSURE: 157960 52.2101 -327.856 -44.1248 -332.515 -237.704 -94.128 -73.0504 -182.968 -232.496 PRESSAVG: 157960 28.4932 -77.8197 90.6719 -73.6357 -8.86384 -109.96 9.89338 -96.5216 41.7457 GPRESSAVG: 157960 28.4942 -83.1426 88.4045 -72.8194 -9.70241 -113.823 1.1269 -84.9897 43.7074 TIMING: 157960 CPU: 478.825, 0.00290503/step Wall: 478.825, 0.00290503/step, 0.27601 hours remaining, 205.597656 MB of memory in use. ENERGY: 157960 724.1158 2048.8245 1984.2174 112.1430 -205591.2226 17434.6870 119.8211 0.0000 34247.6910 -148919.7228 299.0936 -183167.4138 -148830.2678 300.4426 -163.4115 -139.3299 556345.2938 20.4584 20.8331 WRITING VELOCITIES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 158000 WRITING COORDINATES TO RESTART FILE AT STEP 158000 FINISHED WRITING RESTART COORDINATES PRESSURE: 158000 -92.7981 -17.5519 -20.2229 68.5115 3.93545 275.216 35.8377 161.043 -174.695 GPRESSURE: 158000 -65.7811 -17.8989 -21.2183 70.0742 46.566 263.862 102.904 17.18 -145.463 PRESSAVG: 158000 -3.63033 -62.8936 -7.56315 2.61852 7.33513 -50.6434 8.2502 -127.512 -18.6401 GPRESSAVG: 158000 5.63223 -61.6097 -2.9679 7.16783 0.788071 -52.5549 9.00345 -127.269 -20.9365 TIMING: 158000 CPU: 479.13, 0.00761445/step Wall: 479.13, 0.00761445/step, 0.723372 hours remaining, 205.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 158000 746.7342 2044.7958 1994.9799 113.9927 -206151.9362 17827.9006 124.6226 0.0000 34418.6088 -148880.3017 300.5863 -183298.9105 -148782.8789 299.6834 -87.8525 -54.8927 556125.6614 -4.9784 -4.8387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 158000 PRESSURE: 158040 113.381 91.6793 -89.3429 168.687 53.1498 -236.761 11.9175 -240.443 -77.0787 GPRESSURE: 158040 149.044 37.4013 -165.286 145.018 38.4261 -267.588 82.563 -99.9393 -5.79562 PRESSAVG: 158040 -40.1346 8.65927 -94.7014 93.0372 147.384 -24.6105 -21.1716 -91.8306 -111.899 GPRESSAVG: 158040 -53.7748 12.1627 -103.244 85.6274 158.283 -10.4872 -23.9489 -102.813 -108.551 TIMING: 158040 CPU: 479.307, 0.00442495/step Wall: 479.307, 0.00442495/step, 0.420321 hours remaining, 205.597656 MB of memory in use. ENERGY: 158040 737.0873 2068.0281 1992.5354 125.6598 -205751.6284 17678.2775 128.1065 0.0000 34191.2259 -148830.7080 298.6005 -183021.9339 -148736.7935 299.5747 29.8175 60.5583 556093.2769 -1.5500 -1.3474 PRESSURE: 158080 -105.746 -68.5152 -8.43324 -1.64126 -47.3092 -119.493 100.087 23.1651 -225.008 GPRESSURE: 158080 -76.553 -66.8741 -75.1216 39.9269 53.176 -83.6547 166.139 -74.2023 -247.659 PRESSAVG: 158080 83.1368 57.4494 -105.001 128.241 66.1285 -8.00757 18.508 71.4978 -92.2103 GPRESSAVG: 158080 89.8665 47.1356 -111.708 140.412 63.3493 -16.6889 26.0293 63.5857 -94.2605 TIMING: 158080 CPU: 479.424, 0.00293229/step Wall: 479.424, 0.00293229/step, 0.278502 hours remaining, 205.597656 MB of memory in use. ENERGY: 158080 761.2823 2068.5160 1977.6596 105.1274 -205805.2886 17598.5733 116.8216 0.0000 34317.9580 -148859.3504 299.7073 -183177.3084 -148767.5165 300.1540 -126.0212 -90.3453 555955.7389 19.0184 19.6517 PRESSURE: 158120 -91.4669 110.564 174.96 109.274 25.5759 -152.64 233.535 41.9808 -190.828 GPRESSURE: 158120 -72.2532 199.926 128.725 54.3293 74.5739 -125.856 240.362 -21.2579 -153.945 PRESSAVG: 158120 -4.66177 51.3716 70.0443 84.8548 34.3558 -256.006 141.882 -81.2058 -123.636 GPRESSAVG: 158120 -7.72499 58.5009 75.356 74.5999 32.4626 -244.141 136.79 -71.8643 -119.829 TIMING: 158120 CPU: 479.541, 0.00292542/step Wall: 479.541, 0.00292542/step, 0.277817 hours remaining, 205.597656 MB of memory in use. ENERGY: 158120 746.0341 2111.6252 1962.1238 115.6292 -205963.0492 17658.9505 110.2460 0.0000 34420.4457 -148837.9948 300.6023 -183258.4405 -148738.7874 299.4889 -85.5730 -50.5415 555391.6008 -31.3139 -31.6970 PRESSURE: 158160 -49.9647 -45.936 18.7758 -79.7065 -34.6366 68.1999 26.2528 101.4 -273.32 GPRESSURE: 158160 -21.6528 34.7569 -36.7468 -87.6638 12.3772 108.502 109.22 74.6321 -246.726 PRESSAVG: 158160 40.2114 11.4518 -31.5648 -1.3706 16.9943 6.85897 -3.47835 136.881 -125.361 GPRESSAVG: 158160 36.9031 5.47954 -27.6839 5.99457 20.4418 -2.71514 -1.48969 130.131 -124.918 TIMING: 158160 CPU: 479.659, 0.00295081/step Wall: 479.659, 0.00295081/step, 0.280196 hours remaining, 205.597656 MB of memory in use. ENERGY: 158160 719.5456 2085.0814 1988.0727 109.3210 -205794.0867 17627.6631 114.3901 0.0000 34294.8045 -148855.2084 299.5051 -183150.0129 -148759.1638 299.6156 -119.3071 -85.3339 556856.0777 -22.7183 -22.5242 PRESSURE: 158200 106.456 43.5463 10.0781 -14.5493 -33.182 109.242 -48.6667 71.2249 194.145 GPRESSURE: 158200 71.338 96.5324 77.3954 -60.2962 44.3341 68.1079 18.1435 127.603 262.451 PRESSAVG: 158200 -33.8245 107.328 82.6875 51.9612 -14.6508 24.4161 61.9214 16.2106 30.7333 GPRESSAVG: 158200 -26.8607 111.158 82.5237 51.1391 -16.7826 19.7533 64.8142 32.1158 28.1504 TIMING: 158200 CPU: 479.777, 0.00294407/step Wall: 479.777, 0.00294407/step, 0.279523 hours remaining, 205.597656 MB of memory in use. ENERGY: 158200 710.8806 2072.7202 2003.8236 113.8576 -206010.9179 17836.3805 110.3214 0.0000 34379.3697 -148783.5643 300.2436 -183162.9340 -148688.2780 300.0226 89.1396 126.0409 555457.7437 -5.9140 -5.1643 PRESSURE: 158240 -121.39 272.31 11.7796 177.784 105.647 23.0018 -30.0606 -8.38896 53.0074 GPRESSURE: 158240 -41.1194 184.916 -20.0494 174.35 107.081 -42.3547 -20.1995 5.2141 67.2361 PRESSAVG: 158240 -19.3439 141.04 41.5763 61.4229 92.8644 17.8013 -6.7558 -17.1342 6.82651 GPRESSAVG: 158240 -20.8778 142.994 42.1094 54.83 93.4869 16.9483 -8.97299 -27.4546 6.74542 TIMING: 158240 CPU: 479.893, 0.00290509/step Wall: 479.893, 0.00290509/step, 0.275789 hours remaining, 205.597656 MB of memory in use. ENERGY: 158240 777.1275 2109.3953 1968.2293 114.9153 -205938.8619 17789.9284 108.4345 0.0000 34342.5325 -148728.2993 299.9219 -183070.8318 -148635.9146 299.9320 12.4216 44.3993 555841.6278 26.7823 26.4515 PRESSURE: 158280 138.885 151.576 309.706 43.1203 193.748 128.337 261.65 116.428 -150.081 GPRESSURE: 158280 147.074 264.57 328.13 -60.2753 249.295 137.14 318.575 185.249 -112.619 PRESSAVG: 158280 -50.3648 81.2291 83.3658 -25.5168 52.6368 -31.4286 38.9367 -55.2977 21.8227 GPRESSAVG: 158280 -51.186 86.1775 79.7305 -19.2911 54.5451 -25.2418 37.5006 -55.2203 20.3254 TIMING: 158280 CPU: 480.01, 0.00291704/step Wall: 480.01, 0.00291704/step, 0.276892 hours remaining, 205.597656 MB of memory in use. ENERGY: 158280 726.0594 2123.1919 1975.1561 105.8001 -205847.6225 17825.0761 114.7635 0.0000 34302.8598 -148674.7157 299.5754 -182977.5755 -148576.6586 299.6428 60.8507 94.5831 555953.0386 8.0316 7.8948 PRESSURE: 158320 -182.247 10.1469 156.077 -46.2417 404.813 -114.347 125.822 -107.45 559.83 GPRESSURE: 158320 -95.8548 40.6933 124.017 -114.669 424.164 -134.371 155.686 -115.826 554.215 PRESSAVG: 158320 -184.804 81.503 222.616 -8.76922 27.2237 30.1753 179.551 37.8367 110.474 GPRESSAVG: 158320 -186.572 76.4267 223.536 -9.89193 31.2277 22.368 185.55 40.4573 108.142 TIMING: 158320 CPU: 480.127, 0.00293742/step Wall: 480.127, 0.00293742/step, 0.278793 hours remaining, 205.597656 MB of memory in use. ENERGY: 158320 734.7044 2089.8978 1977.4284 108.6301 -206027.2833 17884.8988 116.6163 0.0000 34516.7425 -148598.3650 301.4433 -183115.1075 -148491.4701 300.0288 260.7990 294.1750 555945.1097 -15.7022 -15.7340 PRESSURE: 158360 203.153 -10.0235 82.7231 -51.1893 108.346 166.729 157.081 14.9027 50.5969 GPRESSURE: 158360 186.628 15.4157 159.614 -46.8729 155.782 145.706 178.389 -16.6445 119.909 PRESSAVG: 158360 169.12 -9.98046 49.5829 -44.8735 -114.319 -28.2895 51.6975 -95.4234 57.9514 GPRESSAVG: 158360 166.098 -4.19368 44.397 -50.2587 -115.619 -26.7235 51.0432 -101.721 61.9643 TIMING: 158360 CPU: 480.243, 0.00289932/step Wall: 480.243, 0.00289932/step, 0.275146 hours remaining, 205.597656 MB of memory in use. ENERGY: 158360 738.8026 2042.9851 1994.2909 119.3008 -206022.6830 17899.2219 114.0817 0.0000 34431.3719 -148682.6281 300.6977 -183114.0000 -148586.1372 300.7187 120.6988 154.1062 555998.7423 37.5841 37.4812 PRESSURE: 158400 -53.5677 134.573 -105.511 78.4082 77.4447 285.198 73.98 39.2216 147.791 GPRESSURE: 158400 -45.7607 115.207 -67.5462 138.521 127.264 217.816 112.464 92.5133 192.917 PRESSAVG: 158400 -28.7433 2.71476 79.3597 -45.2223 -44.2055 218.204 224.424 13.4066 -43.6028 GPRESSAVG: 158400 -25.1255 -2.96051 84.9967 -34.097 -46.6873 226.279 217.507 19.2599 -44.7177 TIMING: 158400 CPU: 480.361, 0.00295487/step Wall: 480.361, 0.00295487/step, 0.280384 hours remaining, 205.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 158400 715.7746 2101.8949 2010.6697 107.4718 -205705.1170 17698.0047 109.8829 0.0000 34317.8262 -148643.5922 299.7061 -182961.4184 -148546.6353 300.6370 57.2226 91.4735 555618.2747 -38.8505 -38.8435 PRESSURE: 158440 -30.7615 227.494 -241.633 114.331 -396.685 203.214 -113.494 19.6047 -345.014 GPRESSURE: 158440 -44.5378 254.372 -158.806 43.298 -333.968 189.662 -74.7773 98.4094 -298.46 PRESSAVG: 158440 55.9177 122.375 -160.194 38.861 -15.7869 211.632 4.59204 -14.7132 2.09966 GPRESSAVG: 158440 59.8534 121.409 -162.328 31.4484 -22.9308 202.746 6.50914 -15.5646 5.79205 TIMING: 158440 CPU: 480.478, 0.00292335/step Wall: 480.478, 0.00292336/step, 0.277362 hours remaining, 205.597656 MB of memory in use. ENERGY: 158440 756.6798 2020.4278 2006.7916 117.4092 -205577.2087 17436.1312 113.6703 0.0000 34425.7808 -148700.3181 300.6489 -183126.0989 -148599.9793 300.5245 -257.4868 -225.6552 556763.9791 14.0768 14.2382 PRESSURE: 158480 -275.633 99.9493 -9.30153 22.0292 -31.6734 64.0494 34.4664 -96.8742 -105.864 GPRESSURE: 158480 -210.572 118.195 119.295 -51.207 -9.67099 135.579 -92.9742 -131.168 -87.5519 PRESSAVG: 158480 15.3552 187.825 -100.885 77.3249 19.1855 156.097 -13.514 -9.30807 -55.8172 GPRESSAVG: 158480 3.94441 195.775 -100.228 73.6685 29.9629 154.127 -22.7162 -2.09782 -56.3158 TIMING: 158480 CPU: 480.595, 0.002929/step Wall: 480.595, 0.002929/step, 0.277864 hours remaining, 205.597656 MB of memory in use. ENERGY: 158480 745.1654 2075.4031 2011.2782 109.9536 -205960.6196 17724.2467 110.4389 0.0000 34397.0444 -148787.0893 300.3979 -183184.1338 -148689.9685 300.4219 -137.7233 -102.5984 556084.1473 -7.0921 -7.4695 PRESSURE: 158520 156.124 -149.929 122.121 -124.802 -372.358 -79.2008 110.028 -86.761 -439.128 GPRESSURE: 158520 174.007 -93.5945 86.6327 -95.6058 -387.647 -52.3268 9.20494 -69.1953 -352.515 PRESSAVG: 158520 44.6253 22.4766 -1.2215 1.17077 -59.2291 84.1405 5.80516 -10.8162 -5.8198 GPRESSAVG: 158520 53.7877 10.9882 -1.28227 12.3664 -69.3085 85.0645 10.6763 -22.1672 -5.36831 TIMING: 158520 CPU: 480.712, 0.00292226/step Wall: 480.712, 0.00292226/step, 0.277193 hours remaining, 205.597656 MB of memory in use. ENERGY: 158520 735.6169 2053.2512 2010.7723 120.8186 -205812.1365 17540.4665 109.9651 0.0000 34477.0729 -148764.1730 301.0969 -183241.2459 -148658.8067 300.7405 -218.4541 -188.7183 555890.7655 -6.8079 -6.9630 PRESSURE: 158560 -18.5495 45.0116 149.793 88.2342 -37.2981 -21.8652 149.684 -7.59489 252.389 GPRESSURE: 158560 39.7099 3.92985 151.93 99.9296 25.2781 -63.3258 223.434 19.1229 247.165 PRESSAVG: 158560 98.6832 -16.6926 52.6363 24.0701 -44.2424 -6.04934 39.9828 9.10864 -16.978 GPRESSAVG: 158560 99.0472 -3.59609 51.265 22.1935 -40.4383 -2.64197 45.372 13.4093 -20.283 TIMING: 158560 CPU: 480.828, 0.00289774/step Wall: 480.828, 0.00289774/step, 0.274834 hours remaining, 205.597656 MB of memory in use. ENERGY: 158560 735.9720 2066.6802 2002.5121 101.4378 -206053.3367 17942.6210 113.8947 0.0000 34332.0381 -148758.1808 299.8302 -183090.2189 -148665.1082 301.5995 65.5139 104.0509 555595.9909 12.4876 12.7753 PRESSURE: 158600 -4.50755 -137.721 16.4124 -110.072 -136.431 30.7088 -31.598 28.4364 68.6992 GPRESSURE: 158600 59.962 -91.1154 -34.2811 -89.5913 -112.25 29.6695 -62.4902 3.83703 89.3319 PRESSAVG: 158600 37.3841 -61.9945 -34.2675 -27.2433 -3.07585 73.581 -46.0853 84.7288 86.102 GPRESSAVG: 158600 43.1211 -72.8197 -34.2093 -32.6157 -1.99836 74.3139 -40.4977 84.4776 79.2555 TIMING: 158600 CPU: 480.946, 0.00294833/step Wall: 480.946, 0.00294833/step, 0.2796 hours remaining, 205.597656 MB of memory in use. ENERGY: 158600 732.9141 2113.3426 1958.2261 116.5203 -205736.0590 17690.5696 125.6157 0.0000 34335.4688 -148663.4019 299.8602 -182998.8707 -148571.8020 300.3495 -24.0798 12.3479 556669.3855 40.1368 40.1261 PRESSURE: 158640 -200.46 -69.6302 91.0203 3.36858 -117.673 -63.4892 -34.803 -123.839 -90.6741 GPRESSURE: 158640 -178.035 -83.8145 85.4321 27.2959 -63.7055 -40.6384 -82.5679 -195.314 -63.8218 PRESSAVG: 158640 -111.551 -69.4915 84.9453 -25.5348 67.2575 -9.65524 -12.5348 -57.6553 -47.255 GPRESSAVG: 158640 -120.428 -63.7648 89.2124 -25.707 65.949 -10.0654 -28.8411 -56.3002 -37.1193 TIMING: 158640 CPU: 481.063, 0.00292835/step Wall: 481.063, 0.00292835/step, 0.277673 hours remaining, 205.597656 MB of memory in use. ENERGY: 158640 749.8882 2110.8425 2009.4970 110.6582 -205667.0088 17639.6674 118.6485 0.0000 34239.3591 -148688.4480 299.0208 -182927.8071 -148593.9707 300.3073 -136.2692 -101.8540 556781.5892 -30.5162 -30.5327 PRESSURE: 158680 -361.213 -183.469 2.91954 -138.619 180.137 -81.6817 -100.393 -74.8239 -11.6138 GPRESSURE: 158680 -316.361 -172.497 14.6105 -131.759 206.37 -65.3757 -84.9134 -84.5948 10.5343 PRESSAVG: 158680 -69.831 -129.087 114.353 -68.9056 126.074 -49.9146 10.7667 -71.4301 4.29622 GPRESSAVG: 158680 -69.1532 -122.851 106.82 -66.4618 130.975 -50.6945 16.7565 -74.7446 -2.15232 TIMING: 158680 CPU: 481.179, 0.00290342/step Wall: 481.179, 0.00290342/step, 0.275276 hours remaining, 205.597656 MB of memory in use. ENERGY: 158680 716.8648 2038.1422 2009.3869 120.5542 -205615.6760 17587.0900 103.7662 0.0000 34392.6300 -148647.2417 300.3594 -183039.8717 -148550.6962 299.5306 -64.2299 -33.1523 556730.6677 20.1797 19.8899 PRESSURE: 158720 -55.9815 76.6538 179.677 137.945 -178.343 42.1831 90.1217 51.5003 -89.9041 GPRESSURE: 158720 -47.3423 82.7183 211.08 176.792 -132.225 -5.09906 108.922 -7.61277 -49.8778 PRESSAVG: 158720 -74.1786 -2.92726 67.6587 49.811 169.843 -11.579 -39.674 -8.44216 -3.91408 GPRESSAVG: 158720 -78.7638 -9.27937 81.3202 46.0601 169.538 -15.0451 -46.5693 -0.0481895 2.45917 TIMING: 158720 CPU: 481.297, 0.00293255/step Wall: 481.297, 0.00293255/step, 0.278005 hours remaining, 205.597656 MB of memory in use. ENERGY: 158720 747.1004 2094.3705 1988.3773 117.8234 -205486.3711 17665.7499 113.9168 0.0000 34105.0980 -148653.9347 297.8483 -182759.0327 -148558.8186 299.8423 -108.0761 -76.4817 557182.8484 30.5833 31.0777 PRESSURE: 158760 -65.7631 -33.0971 -116.515 24.7074 -4.89165 -102.508 -143.7 -64.9556 -62.1288 GPRESSURE: 158760 -136.82 -68.5291 -135.348 44.9765 95.0186 -92.9732 -124.298 -80.5355 0.858119 PRESSAVG: 158760 -10.8978 -13.0522 -106.091 42.3733 87.8002 -66.8568 -165.493 -40.3294 -24.7608 GPRESSAVG: 158760 -11.0713 -17.1989 -117.932 46.2769 94.7898 -59.3225 -158.288 -48.4394 -33.1377 TIMING: 158760 CPU: 481.414, 0.00293246/step Wall: 481.414, 0.00293246/step, 0.277964 hours remaining, 205.597656 MB of memory in use. ENERGY: 158760 718.0186 2104.6263 2005.5688 102.0569 -205809.9148 17766.3293 116.3439 0.0000 34376.8526 -148620.1183 300.2216 -182996.9709 -148522.0597 300.0109 -44.2612 -13.6479 556003.3724 17.3805 16.8603 PRESSURE: 158800 38.2876 67.0627 91.9656 132.116 110.857 -90.467 103.029 18.9406 -112.812 GPRESSURE: 158800 74.6255 86.5109 157.863 88.599 68.0962 -87.1495 -7.4902 -92.3904 -13.15 PRESSAVG: 158800 43.2763 -48.9883 -5.94735 11.743 -54.7369 -97.6103 -2.57665 -20.1302 54.0029 GPRESSAVG: 158800 45.7484 -45.0516 0.848938 4.50219 -59.274 -95.4664 -5.8427 -22.4837 56.1011 TIMING: 158800 CPU: 481.53, 0.00290276/step Wall: 481.53, 0.00290276/step, 0.275117 hours remaining, 205.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 158800 746.3787 2059.5930 1996.7297 113.1044 -205799.6192 17789.3586 125.9320 0.0000 34383.9055 -148584.6173 300.2832 -182968.5228 -148486.1657 300.5626 12.1109 43.1906 556358.0155 14.1807 14.1919 PRESSURE: 158840 93.1701 22.287 41.8884 86.2918 122.235 -64.9282 51.033 148.007 -274.377 GPRESSURE: 158840 115.909 49.6437 21.8077 55.8992 204.86 50.1652 116.212 77.0859 -285.402 PRESSAVG: 158840 162.266 20.391 59.65 86.9496 151.28 -146.579 68.9558 11.6386 -152.693 GPRESSAVG: 158840 164.501 20.6983 68.9644 94.2437 152.002 -147.383 75.2598 17.6972 -156.483 TIMING: 158840 CPU: 481.647, 0.00292401/step Wall: 481.647, 0.00292401/step, 0.277099 hours remaining, 205.597656 MB of memory in use. ENERGY: 158840 731.3551 2082.3631 2014.0769 126.8309 -206203.0695 17887.3548 134.6776 0.0000 34571.7924 -148654.6187 301.9241 -183226.4111 -148561.2545 300.9506 -19.6571 11.7892 556172.2234 53.6177 53.3401 PRESSURE: 158880 -100.548 -40.6438 -123.016 -39.8358 -110.227 -227.157 -45.7896 -5.76827 -26.8185 GPRESSURE: 158880 -153.308 -21.3849 -68.4654 -66.1602 -40.9364 -220.226 -45.9153 13.6963 53.6919 PRESSAVG: 158880 -6.72192 -136.361 -78.953 -112.004 -8.29373 -257.942 -28.8538 -33.9038 -85.0815 GPRESSAVG: 158880 -8.25552 -135.229 -85.9743 -114.157 -16.7444 -259.423 -34.6593 -44.7888 -75.4568 TIMING: 158880 CPU: 481.764, 0.00292776/step Wall: 481.764, 0.00292776/step, 0.277421 hours remaining, 205.597656 MB of memory in use. ENERGY: 158880 674.7096 2114.3207 1971.0787 119.3756 -205633.6718 17519.3284 134.7972 0.0000 34445.0978 -148654.9638 300.8176 -183100.0616 -148550.8704 300.4125 -79.1979 -46.8507 556900.5248 -33.3657 -33.4856 PRESSURE: 158920 52.8488 -25.04 99.3712 -85.7067 4.60334 -250.732 65.5823 -99.2816 -23.8165 GPRESSURE: 158920 42.953 -82.1804 204.021 -16.094 47.5287 -227.228 74.8569 -131.887 43.8071 PRESSAVG: 158920 -25.0948 26.702 -7.82388 -2.8145 -59.3954 -338.276 28.0863 -143.013 10.199 GPRESSAVG: 158920 -23.9957 21.3248 -7.5147 -4.99364 -60.3028 -354.273 29.4704 -130.338 11.1285 TIMING: 158920 CPU: 481.881, 0.00291673/step Wall: 481.881, 0.00291673/step, 0.276344 hours remaining, 205.597656 MB of memory in use. ENERGY: 158920 784.7471 2070.7374 1962.7330 125.6048 -205931.0564 17836.0114 117.2560 0.0000 34406.1000 -148627.8666 300.4770 -183033.9666 -148541.7096 299.8622 11.2119 44.7630 556324.8010 -24.7637 -24.3900 PRESSURE: 158960 172.879 79.5569 28.0363 3.78015 79.3876 58.0408 -74.707 100.13 65.1403 GPRESSURE: 158960 219.412 36.808 88.9793 61.7731 118.739 -8.1334 -168.706 170.274 86.7214 PRESSAVG: 158960 112.548 21.7201 102.038 -46.3236 45.1228 -127.501 4.60598 -33.0958 -121.254 GPRESSAVG: 158960 117.824 30.1526 106.306 -39.9927 49.0901 -114.852 4.64416 -37.3127 -130.269 TIMING: 158960 CPU: 481.996, 0.00288356/step Wall: 481.996, 0.00288356/step, 0.27317 hours remaining, 205.597656 MB of memory in use. ENERGY: 158960 722.4171 2025.5578 1993.4289 92.5026 -205642.7372 17769.9728 111.3133 0.0000 34351.2489 -148576.2957 299.9980 -182927.5447 -148475.3488 299.5909 105.8023 141.6241 557260.1911 12.1391 12.2150 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 159000 WRITING COORDINATES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 159000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 159000 -359.856 43.9635 140.54 -47.5129 105.87 162.721 34.6912 133.124 -225.507 GPRESSURE: 159000 -344.872 9.27586 186.64 34.2449 137.28 61.8456 3.46295 183.892 -175.998 PRESSAVG: 159000 -11.2808 54.9469 102.513 -27.1379 121.539 109.288 -2.93591 111.425 -53.5626 GPRESSAVG: 159000 -15.6477 50.505 99.4924 -22.9364 123.135 112.744 4.86835 106.298 -51.4413 TIMING: 159000 CPU: 482.217, 0.00552049/step Wall: 482.217, 0.00552049/step, 0.522913 hours remaining, 205.597656 MB of memory in use. ENERGY: 159000 724.6025 2107.4400 1971.7468 110.7738 -205346.9191 17447.1781 103.6596 0.0000 34347.8047 -148533.7135 299.9679 -182881.5182 -148440.6546 299.6199 -159.8308 -127.8635 557084.2381 18.8986 18.6819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 159000 PRESSURE: 159040 -34.7134 148.284 -153.391 97.5563 79.2783 103.405 -184.571 -5.07593 8.73471 GPRESSURE: 159040 -37.0577 149.055 -158.824 63.2682 100.344 145.2 -254.686 -42.7652 71.7821 PRESSAVG: 159040 -127.901 45.5534 -12.6161 -36.5312 4.72923 158.607 -78.3016 92.1007 10.8926 GPRESSAVG: 159040 -128.485 39.1841 -11.5139 -37.7207 2.50039 157.299 -90.6733 95.1939 12.5989 TIMING: 159040 CPU: 482.381, 0.00409105/step Wall: 482.381, 0.00409105/step, 0.387468 hours remaining, 205.597656 MB of memory in use. ENERGY: 159040 730.3864 2085.9080 1990.3173 116.6855 -205440.3354 17487.8805 110.9843 0.0000 34438.7488 -148479.4246 300.7622 -182918.1734 -148381.5935 299.9491 17.7666 45.0227 556856.4046 -37.4265 -37.7952 PRESSURE: 159080 -166.113 -67.5159 -44.533 -46.5007 112.812 -12.0632 -11.5416 -71.3504 131.796 GPRESSURE: 159080 -92.2187 -51.5564 -210.407 -120.193 135.387 -26.7588 134.807 -96.0133 136.649 PRESSAVG: 159080 59.2187 -18.6261 -175.04 -32.9829 -18.5995 107.88 -172.202 4.90103 5.96032 GPRESSAVG: 159080 66.9437 -18.48 -180.998 -29.038 -20.4727 92.53 -169.92 21.6559 0.815631 TIMING: 159080 CPU: 482.5, 0.00297231/step Wall: 482.5, 0.00297231/step, 0.281478 hours remaining, 205.597656 MB of memory in use. ENERGY: 159080 711.2652 2131.4982 1981.6052 114.2790 -205697.8442 17625.6966 115.9178 0.0000 34510.2471 -148507.3353 301.3866 -183017.5823 -148417.0831 300.3363 26.1650 59.9391 556045.4863 15.5265 15.7622 PRESSURE: 159120 89.0899 50.9962 -284.418 102.565 196.868 83.3388 -262.002 35.3309 -57.9125 GPRESSURE: 159120 121.031 -5.30678 -380.215 73.9948 264.091 -16.711 -229.638 -24.3384 -57.7064 PRESSAVG: 159120 -11.95 73.192 -121.403 117.943 14.9799 -54.5338 -86.259 -102.169 5.75186 GPRESSAVG: 159120 -13.3858 69.1003 -116.502 110.498 12.5913 -50.3163 -88.3301 -107.438 7.79815 TIMING: 159120 CPU: 482.616, 0.00291625/step Wall: 482.616, 0.00291625/step, 0.276136 hours remaining, 205.597656 MB of memory in use. ENERGY: 159120 702.9408 2086.3942 1980.1748 115.1138 -206034.1789 17878.2662 115.7090 0.0000 34617.5791 -148538.0011 302.3239 -183155.5801 -148438.9671 301.8161 76.0152 109.1385 556662.1855 2.9272 2.3345 PRESSURE: 159160 81.3997 -187.367 25.0942 -104.138 233.828 -73.7642 48.9885 -157.086 211.529 GPRESSURE: 159160 101.601 -237.338 -33.1297 -43.6649 243.009 -88.7051 81.7653 -250.928 280.532 PRESSAVG: 159160 103.245 -36.7885 1.8879 24.4937 -67.0753 36.8551 19.829 -27.9789 -44.7684 GPRESSAVG: 159160 91.0284 -29.01 -5.84965 30.6707 -60.1231 41.772 31.7047 -24.7591 -40.2999 TIMING: 159160 CPU: 482.734, 0.00294854/step Wall: 482.734, 0.00294854/step, 0.279161 hours remaining, 205.597656 MB of memory in use. ENERGY: 159160 716.3368 2066.4093 1984.5960 120.1956 -205957.7403 17987.6846 118.5973 0.0000 34336.8564 -148627.0641 299.8723 -182963.9205 -148536.2107 300.5471 175.5856 208.3805 555765.3064 -2.8661 -3.1316 PRESSURE: 159200 87.4459 -126.68 -101.673 -87.0622 5.92385 84.7968 -71.2654 5.80505 -223.995 GPRESSURE: 159200 170.469 -215.402 -158.259 63.5828 35.8499 85.597 -45.6363 -25.6562 -233.34 PRESSAVG: 159200 13.5501 -156.147 0.816518 -97.4173 -49.4235 -110.282 24.9715 -189.037 -23.8392 GPRESSAVG: 159200 18.3942 -158.679 13.5606 -97.0181 -50.355 -104.739 17.7152 -197.851 -26.7891 TIMING: 159200 CPU: 482.851, 0.00292348/step Wall: 482.851, 0.00292347/step, 0.276756 hours remaining, 205.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 159200 701.6096 2049.1736 2010.8078 108.6771 -205600.9903 17716.5442 125.7664 0.0000 34214.0021 -148674.4095 298.7994 -182888.4116 -148576.1499 299.8414 -43.5418 -9.0071 556668.6887 -19.9042 -19.5833 PRESSURE: 159240 -145.093 43.9962 162.954 96.7808 124.721 -184.389 185.914 -153.757 3.87315 GPRESSURE: 159240 -95.0215 -23.149 133.001 140.587 169.551 -109.902 121.124 -118.563 16.9032 PRESSAVG: 159240 83.0725 -23.2405 -34.4691 31.1382 -2.23982 30.0152 -7.79166 -14.7093 38.5723 GPRESSAVG: 159240 82.4607 -23.7506 -40.4034 30.2649 0.103358 28.1928 -10.1138 -10.2199 37.3655 TIMING: 159240 CPU: 482.969, 0.00293789/step Wall: 482.969, 0.00293789/step, 0.278088 hours remaining, 205.597656 MB of memory in use. ENERGY: 159240 741.4528 2102.7673 2001.2691 109.5814 -205792.7597 17737.8743 105.0926 0.0000 34373.9497 -148620.7725 300.1963 -182994.7222 -148532.3754 299.9276 -5.4998 30.4775 555861.8387 39.8016 39.9765 PRESSURE: 159280 -67.5418 90.6644 124 128.048 191.711 14.4261 97.3955 61.5859 204.849 GPRESSURE: 159280 0.607914 116.613 40.3593 108.264 227.141 -16.6069 52.5328 39.8411 202.592 PRESSAVG: 159280 -61.4989 11.7803 -6.08337 56.7931 77.2416 -78.8899 -4.64786 -29.507 33.6644 GPRESSAVG: 159280 -59.4139 21.2192 -10.1802 47.1377 73.7745 -86.6699 -5.9912 -34.3724 34.4563 TIMING: 159280 CPU: 483.086, 0.00293122/step Wall: 483.086, 0.00293122/step, 0.277423 hours remaining, 205.597656 MB of memory in use. ENERGY: 159280 707.6272 2133.1484 2011.3318 109.1645 -205703.0857 17662.4172 103.8094 0.0000 34332.7923 -148642.7949 299.8368 -182975.5872 -148543.7537 300.1505 109.6728 143.4470 555654.0827 16.4690 16.2723 PRESSURE: 159320 -137.365 -50.642 73.8281 -31.4901 -238.677 -70.4808 123.405 11.53 193.662 GPRESSURE: 159320 -37.0543 40.4709 123.215 -55.8368 -239.062 -28.8915 65.1483 -19.0006 192.003 PRESSAVG: 159320 -76.5433 58.9892 8.13085 85.0461 -104.661 -28.7071 23.43 52.7683 197.285 GPRESSAVG: 159320 -78.5752 53.371 15.8562 89.7338 -100.291 -22.0545 30.1358 53.6648 196.623 TIMING: 159320 CPU: 483.202, 0.00290787/step Wall: 483.202, 0.00290786/step, 0.275181 hours remaining, 205.597656 MB of memory in use. ENERGY: 159320 726.9511 2062.8877 1987.9272 114.4807 -205701.5509 17512.8608 110.2140 0.0000 34518.9413 -148667.2882 301.4625 -183186.2295 -148574.4423 300.7260 -60.7933 -28.0380 556170.7209 5.3603 5.9190 PRESSURE: 159360 -438.339 31.0469 -200.033 25.5491 -62.508 -64.8259 -126.446 93.9897 -48.4575 GPRESSURE: 159360 -374.282 132.678 -169.273 -24.3801 -42.1391 -23.9 -105.505 14.7406 -37.7388 PRESSAVG: 159360 -74.0638 51.1804 -101.159 57.0035 -35.8488 -92.4286 -34.5858 7.42807 71.4599 GPRESSAVG: 159360 -70.8576 57.8563 -106.221 40.5744 -37.5599 -96.0593 -32.7818 -0.0680845 70.4209 TIMING: 159360 CPU: 483.319, 0.00292389/step Wall: 483.319, 0.0029239/step, 0.276665 hours remaining, 205.597656 MB of memory in use. ENERGY: 159360 737.7923 2072.9531 1998.1003 112.5885 -205424.3619 17332.6489 108.5605 0.0000 34393.6868 -148668.0314 300.3686 -183061.7182 -148573.0511 300.4721 -183.1015 -151.3867 556911.1389 -12.8176 -12.6655 PRESSURE: 159400 -78.2025 22.4305 -24.2775 45.6178 -200.077 -185.221 -12.3348 18.0988 60.492 GPRESSURE: 159400 -92.1974 57.053 -36.6031 35.2981 -126.186 -176.414 4.44852 11.4651 97.8143 PRESSAVG: 159400 -88.0825 -15.0096 21.1063 -17.3672 10.1811 -108.094 60.2132 85.9754 95.3666 GPRESSAVG: 159400 -88.661 -22.1368 17.2985 1.30723 10.4969 -107.331 59.632 99.7502 96.5781 TIMING: 159400 CPU: 483.436, 0.00290889/step Wall: 483.436, 0.00290889/step, 0.275214 hours remaining, 205.597656 MB of memory in use. ENERGY: 159400 721.0770 2103.9366 2003.3984 103.6318 -205774.5837 17668.0683 113.6515 0.0000 34405.0947 -148655.7254 300.4682 -183060.8201 -148557.8646 299.7714 -72.5960 -40.1896 556435.0756 5.8217 6.1380 PRESSURE: 159440 -49.0549 13.1261 -16.4509 35.7914 67.6881 -309.705 21.2452 -198.589 -127.423 GPRESSURE: 159440 6.38132 49.37 -51.2978 5.06382 90.8532 -329.821 56.1928 -213.288 -100.008 PRESSAVG: 159440 23.1664 85.82 -27.5373 115.167 20.9953 -278.542 -9.48409 -110.61 13.763 GPRESSAVG: 159440 23.6509 77.6972 -30.5128 112.921 19.918 -273.962 -6.55636 -125.824 14.7524 TIMING: 159440 CPU: 483.552, 0.00291755/step Wall: 483.552, 0.00291755/step, 0.276 hours remaining, 205.597656 MB of memory in use. ENERGY: 159440 739.2212 2120.0142 1970.8184 120.7789 -205805.1897 17665.3493 105.9996 0.0000 34442.6378 -148640.3703 300.7961 -183083.0081 -148546.0017 300.6523 -36.2632 -0.9246 555975.1947 19.3082 19.4404 PRESSURE: 159480 139.864 -33.1511 48.6102 -29.3481 73.2353 124.063 76.6152 97.0335 -217.866 GPRESSURE: 159480 174.793 6.78174 53.4632 -62.4524 46.9585 122.276 100.523 68.5594 -130.129 PRESSAVG: 159480 21.3773 2.85515 -22.1571 15.7899 25.3395 -43.3794 8.52982 -8.48976 -94.679 GPRESSAVG: 159480 21.3666 8.74855 -23.0406 13.8117 23.3118 -49.6117 11.7585 -1.07882 -92.4775 TIMING: 159480 CPU: 483.668, 0.00289887/step Wall: 483.668, 0.00289887/step, 0.274201 hours remaining, 205.597656 MB of memory in use. ENERGY: 159480 733.3186 2100.9271 1984.0159 113.0829 -205920.3590 17865.2577 114.7575 0.0000 34376.2341 -148632.7653 300.2162 -183008.9994 -148536.6351 300.4554 -1.5887 30.5408 555829.8319 -15.9874 -15.9330 PRESSURE: 159520 145.254 31.442 54.068 14.4946 -78.8443 205.375 50.5566 82.8008 -205.902 GPRESSURE: 159520 176.52 80.0448 73.0061 -42.9686 -51.8021 155.549 52.4211 77.4928 -159.272 PRESSAVG: 159520 -5.00339 12.0523 9.95526 1.88762 77.5213 148.219 30.0832 63.546 -240.043 GPRESSAVG: 159520 -7.03689 12.2995 13.982 4.60064 75.4611 148.341 15.255 65.6186 -236.043 TIMING: 159520 CPU: 483.784, 0.00289177/step Wall: 483.784, 0.00289177/step, 0.273497 hours remaining, 205.597656 MB of memory in use. ENERGY: 159520 725.8586 2044.0698 1973.7267 115.5090 -205979.2631 17771.9760 119.7199 0.0000 34602.4725 -148625.9306 302.1920 -183228.4031 -148530.8863 301.0523 -46.4976 -11.5180 556101.5981 -55.8418 -55.8731 PRESSURE: 159560 -165.34 85.3646 95.885 88.2101 87.7067 -14.3909 44.418 -153.89 -21.5155 GPRESSURE: 159560 -189.028 72.6341 146.246 51.8734 190.406 -60.8527 -6.88814 -90.4047 -8.7795 PRESSAVG: 159560 120.874 1.35419 69.329 -5.48927 -44.5139 147.473 32.3856 0.638755 35.578 GPRESSAVG: 159560 117.48 4.50978 71.6057 -10.9298 -38.2895 147.461 37.4567 0.610088 33.6539 TIMING: 159560 CPU: 483.903, 0.00296621/step Wall: 483.903, 0.00296621/step, 0.280505 hours remaining, 205.597656 MB of memory in use. ENERGY: 159560 719.1471 2127.6476 1971.0339 107.6285 -205911.3634 17775.8168 118.3600 0.0000 34419.0427 -148672.6868 300.5901 -183091.7294 -148581.3944 301.7287 -33.0496 -2.4671 555880.4084 37.3126 37.6148 PRESSURE: 159600 -112.308 19.8105 68.7276 32.4838 -312.716 289.607 -80.4912 165.505 -266.814 GPRESSURE: 159600 -103.437 27.745 167.223 95.8265 -283.061 241.374 -77.5419 138.275 -213.451 PRESSAVG: 159600 -19.92 10.7098 173.881 22.7249 109.313 121.886 67.1387 4.22881 13.6942 GPRESSAVG: 159600 -12.4156 5.00737 171.275 29.9293 104.115 117.26 65.3249 3.17117 10.0718 TIMING: 159600 CPU: 484.021, 0.00296607/step Wall: 484.021, 0.00296607/step, 0.280458 hours remaining, 205.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 159600 771.6417 2087.9224 1973.4958 116.1888 -205783.0208 17511.3089 120.0789 0.0000 34410.3453 -148792.0390 300.5141 -183202.3842 -148695.0617 301.0165 -230.6128 -199.9829 556566.8967 34.3624 33.9237 PRESSURE: 159640 -209.919 136.22 34.0399 102.494 -367.305 232.584 4.95251 167.673 66.0483 GPRESSURE: 159640 -199.47 110.631 42.3374 134.623 -329.068 256.756 -48.2012 65.6632 102.131 PRESSAVG: 159640 160.183 13.0091 27.5815 0.65255 -203.415 256.173 -77.3544 160.425 -37.7864 GPRESSAVG: 159640 154.441 10.9775 33.0484 -1.76596 -199.503 255.11 -85.1818 165.027 -35.4779 TIMING: 159640 CPU: 484.138, 0.00293134/step Wall: 484.138, 0.00293134/step, 0.277142 hours remaining, 205.597656 MB of memory in use. ENERGY: 159640 695.4525 2146.4471 1974.0559 119.4506 -205859.6836 17507.1391 113.5652 0.0000 34434.3319 -148869.2413 300.7236 -183303.5732 -148771.3276 300.5719 -170.3919 -142.1358 557240.3763 -27.0062 -26.8464 PRESSURE: 159680 -102.273 129.654 -180.168 72.6878 -146.955 23.6751 -71.8693 22.506 -1.84845 GPRESSURE: 159680 -54.3648 91.4611 -148.268 176.43 -152.364 6.20524 -68.7183 -8.46466 46.0895 PRESSAVG: 159680 98.4168 157.889 -109.385 114.421 -136.598 95.6842 -55.3337 60.2475 10.6539 GPRESSAVG: 159680 98.3453 162.282 -115.195 105.002 -135.845 104.091 -40.7606 38.3356 8.97621 TIMING: 159680 CPU: 484.255, 0.00292689/step Wall: 484.255, 0.00292689/step, 0.276689 hours remaining, 205.597656 MB of memory in use. ENERGY: 159680 714.5235 2109.0904 1977.2748 125.9249 -205737.3278 17584.7054 107.8696 0.0000 34346.7594 -148771.1799 299.9588 -183117.9392 -148669.8263 300.0347 -83.6919 -53.5466 556055.4295 -9.1757 -9.5079 PRESSURE: 159720 -372.349 193.979 -120.033 133.146 -42.4826 -3.78086 69.0345 50.0696 -179.341 GPRESSURE: 159720 -321.842 97.1301 -243.365 197.673 4.9381 0.905801 65.7291 1.87413 -183.621 PRESSAVG: 159720 -125.349 194.587 -213.855 134.89 81.5579 89.2908 -64.8719 119.76 -9.04591 GPRESSAVG: 159720 -124.045 196.292 -212.861 139.526 81.1268 74.1637 -65.6064 135.866 -9.36179 TIMING: 159720 CPU: 484.374, 0.00295907/step Wall: 484.374, 0.00295907/step, 0.279698 hours remaining, 205.597656 MB of memory in use. ENERGY: 159720 739.0680 2060.6146 1991.8449 111.4957 -205447.2174 17372.6631 117.1866 0.0000 34339.4862 -148714.8584 299.8953 -183054.3446 -148616.6452 299.3725 -198.0575 -166.8417 556684.7562 -17.6125 -17.4266 PRESSURE: 159760 -89.0125 84.6364 80.6361 28.254 -103.678 -87.8892 191.939 4.98118 16.5442 GPRESSURE: 159760 -61.9596 127.748 86.101 48.2195 -66.372 -51.5388 184.453 1.85027 47.9608 PRESSAVG: 159760 -11.5307 55.6622 -138.732 -8.37327 23.8365 -67.7006 15.7251 27.0936 114.056 GPRESSAVG: 159760 -5.95878 64.2309 -139.317 -11.7167 18.7449 -44.3614 8.33882 12.3696 114.482 TIMING: 159760 CPU: 484.49, 0.0028987/step Wall: 484.49, 0.0028987/step, 0.27396 hours remaining, 205.597656 MB of memory in use. ENERGY: 159760 749.6024 2071.2577 1984.1386 118.4652 -205894.4105 17610.2495 121.6592 0.0000 34386.7639 -148852.2739 300.3082 -183239.0378 -148757.1267 300.3306 -58.7155 -26.7903 555588.2419 42.1207 42.4228 PRESSURE: 159800 -163.539 43.3433 -177.418 11.7781 -229.047 -106.869 16.8348 -27.3116 92.9799 GPRESSURE: 159800 -127.159 -47.3431 -164.389 -19.2716 -170.32 -139.929 96.8214 -48.3649 87.2925 PRESSAVG: 159800 46.1855 69.2703 13.4099 32.6937 -82.6039 -125.07 171.806 -39.4827 80.2803 GPRESSAVG: 159800 43.2784 49.4911 23.1148 47.2281 -75.7563 -131.36 167.154 -33.012 76.4303 TIMING: 159800 CPU: 484.606, 0.00289644/step Wall: 484.606, 0.00289644/step, 0.273714 hours remaining, 205.597656 MB of memory in use. ENERGY: 159800 705.1268 2055.5054 1977.3086 118.0290 -206086.2639 17616.3915 117.0409 0.0000 34597.8251 -148899.0367 302.1514 -183496.8618 -148803.6040 300.1197 -99.8687 -70.0621 555955.3660 14.6207 14.6508 PRESSURE: 159840 134.012 -10.387 -208.762 -35.8135 210.733 60.1741 -25.3789 83.3776 -78.3536 GPRESSURE: 159840 201.971 20.3467 -215.181 -19.5263 206.908 -34.5667 35.9815 100.25 -48.4721 PRESSAVG: 159840 -10.1895 7.84061 -159.46 -30.8552 41.1773 -27.6083 38.4468 5.09666 34.567 GPRESSAVG: 159840 -8.88476 22.4384 -163.973 -33.7524 34.7013 -24.9673 44.7616 7.80619 41.0177 TIMING: 159840 CPU: 484.723, 0.00294398/step Wall: 484.723, 0.00294398/step, 0.278174 hours remaining, 205.597656 MB of memory in use. ENERGY: 159840 756.6788 2089.7318 1988.0241 116.5829 -206424.0700 18204.2526 119.6511 0.0000 34198.6906 -148950.4580 298.6657 -183149.1486 -148856.1279 300.1064 88.7973 120.1356 556278.8768 21.8516 22.2781 PRESSURE: 159880 -34.4605 50.5159 -119.119 4.95334 -27.092 122.661 -3.10478 130.683 -245.432 GPRESSURE: 159880 -31.7591 -1.74792 -72.5679 -28.7078 77.8242 58.0688 -43.8018 50.1368 -262.088 PRESSAVG: 159880 -54.2708 15.6449 -144.93 -17.4623 168.943 20.8635 11.0416 45.6649 -158.776 GPRESSAVG: 159880 -49.8542 16.6618 -157.112 -23.6769 173.281 14.1548 12.7407 50.1179 -167.361 TIMING: 159880 CPU: 484.841, 0.00293798/step Wall: 484.841, 0.00293798/step, 0.277574 hours remaining, 205.597656 MB of memory in use. ENERGY: 159880 713.3444 2098.0518 1993.8701 119.1175 -205844.9539 17713.8299 115.0457 0.0000 34129.9161 -148961.7785 298.0650 -183091.6946 -148865.0900 299.1497 -102.3283 -72.0077 556660.4821 -14.7013 -14.6446 PRESSURE: 159920 -52.8887 98.5141 -23.3871 64.3788 -214.853 60.0226 21.4002 1.357 -102.033 GPRESSURE: 159920 -58.3755 143.014 -64.982 26.8211 -199.691 50.7038 86.6453 82.8351 -8.92622 PRESSAVG: 159920 39.0315 8.16 -50.8958 -37.3841 23.3211 35.9973 33.0589 5.71714 -111.732 GPRESSAVG: 159920 36.3829 -1.18001 -46.3718 -39.2538 20.6156 31.777 37.1567 1.19658 -104.659 TIMING: 159920 CPU: 484.959, 0.00293974/step Wall: 484.959, 0.00293974/step, 0.277707 hours remaining, 205.597656 MB of memory in use. ENERGY: 159920 759.3188 2038.4268 1999.1107 118.2013 -206087.7382 17656.2790 114.4624 0.0000 34453.6996 -148948.2395 300.8927 -183401.9392 -148844.7195 299.8639 -123.2583 -88.9974 556444.0318 -16.4598 -15.8869 PRESSURE: 159960 -92.3224 69.252 2.76177 33.7774 -111.777 14.731 -62.2971 -125.314 341.343 GPRESSURE: 159960 -69.4762 110.017 5.13525 -66.1381 -94.727 9.64844 -63.2102 -86.9157 402.308 PRESSAVG: 159960 -9.36887 -36.1077 3.59274 -71.3135 -40.399 15.7781 -2.30879 -68.1629 53.415 GPRESSAVG: 159960 -11.2633 -32.5738 16.1244 -64.3027 -37.6455 28.3929 -15.1481 -72.2531 53.5051 TIMING: 159960 CPU: 485.076, 0.00294381/step Wall: 485.076, 0.00294381/step, 0.278059 hours remaining, 205.597656 MB of memory in use. ENERGY: 159960 713.4690 2108.6584 2016.9604 125.5518 -205972.6176 17741.6899 112.7394 0.0000 34198.5821 -148954.9668 298.6647 -183153.5489 -148857.1748 300.2263 45.7478 79.3684 556291.9773 1.2157 1.5321 PRESSURE: 160000 147.562 38.9601 26.8839 5.25206 115.457 -20.0537 -93.2116 -126.163 70.1688 GPRESSURE: 160000 164.553 35.4773 16.964 15.3084 156.6 -72.8847 -83.9293 -71.9614 114.447 PRESSAVG: 160000 65.0732 27.9688 54.3518 -4.04008 -65.347 26.3493 -50.9128 -112.006 26.0036 GPRESSAVG: 160000 66.0637 23.1515 47.3076 -9.1836 -65.1039 20.6714 -45.3741 -106.614 24.3874 TIMING: 160000 CPU: 485.195, 0.00298032/step Wall: 485.195, 0.00298032/step, 0.281474 hours remaining, 205.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160000 695.8766 2026.3739 1993.7937 122.7932 -206114.2978 17713.2036 111.6432 0.0000 34487.8753 -148962.7383 301.1912 -183450.6136 -148864.2990 299.6288 111.0626 145.2000 556047.3764 8.5766 8.4490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 160040 -174.111 59.0622 -148.22 91.4568 -241.106 74.3607 -232.712 48.4424 -114.001 GPRESSURE: 160040 -189.288 90.7265 -129.443 44.8723 -171.927 -29.7768 -240.064 90.0719 -77.8572 PRESSAVG: 160040 26.0352 -47.955 9.5472 -59.54 -184.157 11.629 -88.9585 -55.0108 46.6466 GPRESSAVG: 160040 21.4999 -37.0338 3.08265 -53.6549 -183.24 19.3704 -82.7061 -58.7978 50.7435 TIMING: 160040 CPU: 485.332, 0.00340673/step Wall: 485.332, 0.00340673/step, 0.321709 hours remaining, 205.597656 MB of memory in use. ENERGY: 160040 744.6254 2104.3481 1977.5991 110.9780 -205813.1256 17579.7246 105.4694 0.0000 34224.6570 -148965.7239 298.8924 -183190.3809 -148869.6096 298.8733 -176.4058 -146.3573 556988.0578 -37.1582 -36.9988 PRESSURE: 160080 194.227 -149.675 -64.4063 -28.0956 -183.535 140.032 -102.654 80.9381 -13.8229 GPRESSURE: 160080 262.799 -156.088 -75.2153 -1.32303 -178.196 102.77 -139.987 109.668 16.002 PRESSAVG: 160080 79.0483 24.8196 -36.8686 99.0359 -41.0554 -34.9162 -100.875 -69.7953 -12.7495 GPRESSAVG: 160080 85.7868 19.9391 -40.9644 97.8047 -45.7484 -46.5626 -93.9327 -58.55 -15.2577 TIMING: 160080 CPU: 485.449, 0.00292434/step Wall: 485.449, 0.00292435/step, 0.276123 hours remaining, 205.597656 MB of memory in use. ENERGY: 160080 725.6125 2158.7971 1988.2761 106.9891 -205998.5700 17721.9812 105.7715 0.0000 34235.2141 -148955.9285 298.9846 -183191.1426 -148853.1431 300.0039 -1.0436 33.5352 557272.3772 8.4145 8.2602 PRESSURE: 160120 -173.995 -140.574 174.226 25.9938 70.071 -5.93531 157.683 -56.7247 -28.9765 GPRESSURE: 160120 -141.953 -151.729 127.068 -58.4972 79.8638 3.78721 157.572 50.6458 16.7457 PRESSAVG: 160120 -0.192051 -203.157 75.4152 -40.672 -103.025 66.4929 53.9454 9.61545 178.254 GPRESSAVG: 160120 -2.59258 -211.375 80.8958 -39.41 -101.42 69.6372 46.0418 8.8956 181.307 TIMING: 160120 CPU: 485.567, 0.0029527/step Wall: 485.567, 0.0029527/step, 0.278768 hours remaining, 205.597656 MB of memory in use. ENERGY: 160120 721.2723 2098.8757 2004.4980 127.8816 -206090.3786 17723.5243 112.9132 0.0000 34395.9378 -148905.4758 300.3883 -183301.4136 -148808.5077 299.5324 -44.3001 -15.1146 557919.4073 25.0125 25.7648 PRESSURE: 160160 -191.106 -121.551 -115.517 13.1117 -92.698 118.664 -66.3764 48.6675 124.524 GPRESSURE: 160160 -161.712 -115.616 -147.266 31.3671 -67.0763 158.659 -99.6746 51.7246 168.323 PRESSAVG: 160160 36.6687 -102.634 -41.9242 53.4598 -83.0003 -5.58323 -45.1246 -66.6468 28.5453 GPRESSAVG: 160160 37.406 -88.9613 -39.8647 42.2345 -81.3147 -12.3441 -51.8617 -61.6596 25.4835 TIMING: 160160 CPU: 485.684, 0.0029393/step Wall: 485.684, 0.00293929/step, 0.277469 hours remaining, 205.597656 MB of memory in use. ENERGY: 160160 763.4165 2073.1339 1972.6477 125.4780 -206267.8925 17848.5705 105.9266 0.0000 34508.1273 -148870.5920 301.3681 -183378.7193 -148779.8747 299.6258 -53.0933 -20.1552 557087.9919 -5.9287 -6.1417 PRESSURE: 160200 -83.6148 114.482 61.9857 137.654 -341.506 78.5593 194.367 -5.41175 -170.366 GPRESSURE: 160200 -81.9432 80.3032 101.495 186.442 -265.797 58.6679 152.858 46.8794 -141.729 PRESSAVG: 160200 61.676 -17.1359 -132.008 64.2699 0.833182 34.6984 -33.9468 -43.1286 108.301 GPRESSAVG: 160200 64.6615 -27.8302 -122.54 77.478 -1.99804 37.1222 -36.1548 -52.9891 109.678 TIMING: 160200 CPU: 485.801, 0.00290867/step Wall: 485.801, 0.00290867/step, 0.274546 hours remaining, 205.597656 MB of memory in use. ENERGY: 160200 715.4279 2174.7920 1958.1080 116.4193 -205692.4484 17389.4651 109.2642 0.0000 34382.3852 -148846.5868 300.2699 -183228.9720 -148753.6122 299.8302 -198.4955 -163.1561 557749.9495 56.9368 57.4471 PRESSURE: 160240 -201.532 196.823 -217.271 152.558 -27.3996 10.5004 -143.791 57.1772 262.695 GPRESSURE: 160240 -175.727 163.804 -188.729 165.492 -4.81001 -41.5615 -224.07 69.3192 310.271 PRESSAVG: 160240 -56.8597 123.92 -147.097 96.2864 -40.6973 -14.1649 -41.4333 -44.2536 43.342 GPRESSAVG: 160240 -58.9619 126.811 -151.358 89.58 -39.3578 -8.7313 -37.559 -41.4734 45.3034 TIMING: 160240 CPU: 485.917, 0.00290251/step Wall: 485.917, 0.0029025/step, 0.273932 hours remaining, 205.597656 MB of memory in use. ENERGY: 160240 747.1989 2154.2042 2007.9982 116.3765 -206072.9623 17823.5371 106.8880 0.0000 34238.9456 -148877.8138 299.0172 -183116.7595 -148780.6025 299.5069 11.2544 43.2447 556523.6602 -18.0717 -17.6721 PRESSURE: 160280 -76.9177 89.3791 -255.973 87.7771 -404.84 10.532 -225.194 61.3202 -265.616 GPRESSURE: 160280 -69.5992 67.5803 -179.614 138.241 -370.198 -33.1064 -225.811 58.6705 -204.124 PRESSAVG: 160280 -95.7813 125.957 -166.198 101.288 -92.4633 -0.363272 -103.436 71.1714 66.7212 GPRESSAVG: 160280 -101.258 126.49 -166.627 98.7138 -89.2858 0.839946 -104.974 67.7213 69.0695 TIMING: 160280 CPU: 486.034, 0.00293705/step Wall: 486.034, 0.00293705/step, 0.27716 hours remaining, 205.597656 MB of memory in use. ENERGY: 160280 747.2804 2148.6695 1986.6549 110.3856 -205568.9762 17235.2492 107.3296 0.0000 34312.1696 -148921.2375 299.6567 -183233.4071 -148822.8296 298.9280 -249.1244 -214.6405 557129.5510 -40.5078 -40.4915 LDB: ============= START OF LOAD BALANCING ============== 489.444 LDB: ============== END OF LOAD BALANCING =============== 489.444 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 489.446 PRESSURE: 160320 -27.7746 34.8279 49.8483 17.5107 2.92088 -171.772 -27.2479 -158.314 -232.352 GPRESSURE: 160320 -42.8194 18.6198 168.145 27.7346 89.7538 -179.579 -163.921 -163.017 -208.637 PRESSAVG: 160320 4.57248 -0.933617 -36.9729 0.642716 53.8875 -49.4991 -69.5472 -8.74611 -7.54486 GPRESSAVG: 160320 10.7495 4.97345 -44.7916 1.9602 51.6644 -55.3973 -65.119 -8.82565 -11.3757 TIMING: 160320 CPU: 486.153, 0.00295479/step Wall: 486.153, 0.00295479/step, 0.278801 hours remaining, 204.703125 MB of memory in use. ENERGY: 160320 698.4654 2116.4569 1982.5935 113.1833 -205757.7974 17615.6848 119.4227 0.0000 34130.9129 -148981.0778 298.0738 -183111.9908 -148886.9263 299.3964 -85.7352 -53.9008 556814.4864 16.9717 17.0127 PRESSURE: 160360 -52.5835 167.948 105.781 152.72 123.993 125.464 -100.832 70.6248 -270.883 GPRESSURE: 160360 5.86413 180.616 162.134 204.288 109.118 62.9277 -105.385 97.168 -216.24 PRESSAVG: 160360 80.2897 36.5254 183 7.36187 74.3737 -1.11699 46.9939 -23.7486 -142.634 GPRESSAVG: 160360 80.8447 35.0965 186.833 9.86483 71.7786 5.01271 43.8009 -22.6711 -141.578 TIMING: 160360 CPU: 486.269, 0.00292282/step Wall: 486.269, 0.00292282/step, 0.275752 hours remaining, 204.703125 MB of memory in use. ENERGY: 160360 791.9922 2105.4469 1984.8688 117.8822 -206425.9217 18018.5012 118.6387 0.0000 34323.1237 -148965.4681 299.7524 -183288.5918 -148874.2454 299.1129 -66.4912 -33.7527 556707.3990 4.0097 3.6819 LDB: ============= START OF LOAD BALANCING ============== 489.738 LDB: Largest compute 4827 load 0.029060 is 24.7% of average load 0.117577 LDB: Average compute 0.001717 is 1.5% of average load 0.117577 LDB: TIME 489.741 LOAD: AVG 0.117577 MAX 0.159867 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.703 MB LDB: TIME 489.741 LOAD: AVG 0.117577 MAX 0.159867 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: TIME 489.741 LOAD: AVG 0.117577 MAX 0.159867 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 489.743 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 489.747 PRESSURE: 160400 87.7867 -145.222 248.926 -159.978 47.0198 17.0498 74.0772 18.4149 -311.623 GPRESSURE: 160400 127.239 -97.7667 136.46 -98.6677 82.2358 28.9714 83.1177 -20.908 -288.924 PRESSAVG: 160400 53.5397 67.5192 176.485 57.3691 92.8529 29.6585 -17.3573 -5.33956 -167.173 GPRESSAVG: 160400 52.6686 69.2451 173.443 51.3224 95.6345 25.3778 -14.7139 -13.8757 -170.075 TIMING: 160400 CPU: 486.396, 0.0031597/step Wall: 486.396, 0.0031597/step, 0.298065 hours remaining, 209.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160400 760.3889 2084.6613 1988.0209 124.4820 -205952.5310 17791.9618 120.2617 0.0000 34134.1272 -148948.6272 298.1018 -183082.7543 -148851.1938 299.6892 -58.9389 -26.4833 557032.0982 -6.9268 -7.2574 PRESSURE: 160440 113.608 19.3756 -6.27693 26.2701 -92.5484 -23.2526 -113.622 -80.9702 -289.733 GPRESSURE: 160440 152.512 4.19217 29.2428 18.2702 -103.814 76.3804 -47.4519 -129.777 -210.809 PRESSAVG: 160440 -0.883385 13.917 131.234 11.3085 152.279 -27.5419 -12.6173 -46.3234 -43.6587 GPRESSAVG: 160440 -0.059066 3.64991 138.975 17.0648 145.45 -29.367 -8.34273 -38.6503 -38.3668 TIMING: 160440 CPU: 486.514, 0.00295988/step Wall: 486.514, 0.00295988/step, 0.279183 hours remaining, 209.398438 MB of memory in use. ENERGY: 160440 737.6736 2095.3690 1994.9917 121.3112 -206031.3888 17711.7305 110.1726 0.0000 34347.6153 -148912.5250 299.9663 -183260.1403 -148810.3511 300.1155 -89.5579 -54.0370 557145.5096 35.9123 35.6748 PRESSURE: 160480 -208.764 12.7896 -145.313 23.9624 -42.1834 214.445 -129.555 149.204 33.4666 GPRESSURE: 160480 -205.34 39.6067 -77.3504 51.5134 42.6735 194.429 -174.608 113.48 49.8354 PRESSAVG: 160480 119.957 21.824 -23.9561 25.8797 -24.9452 66.9026 -70.053 -9.73494 -18.2831 GPRESSAVG: 160480 117.473 31.7704 -27.0293 16.5213 -18.3043 67.5796 -69.1141 -10.0907 -23.1185 TIMING: 160480 CPU: 486.634, 0.00298701/step Wall: 486.634, 0.00298701/step, 0.281708 hours remaining, 209.398438 MB of memory in use. ENERGY: 160480 739.8366 2189.2173 1955.1867 114.2041 -205923.3749 17690.1517 100.1022 0.0000 34167.8751 -148966.8012 298.3966 -183134.6763 -148871.9440 299.8949 -72.4936 -37.6103 557351.4945 25.5763 25.3501 PRESSURE: 160520 -70.7039 -1.61569 -28.9852 -7.00688 188.571 -36.0525 67.2677 -93.328 -286.644 GPRESSURE: 160520 29.0935 51.1335 7.00797 5.48079 187.257 42.0686 20.2001 -86.1765 -278.671 PRESSAVG: 160520 -39.4796 108.689 -27.9365 116.363 17.7524 148.524 29.679 89.4107 14.9863 GPRESSAVG: 160520 -45.2198 96.2604 -29.7361 124.067 22.5468 150.691 23.7519 92.1976 16.021 TIMING: 160520 CPU: 486.752, 0.00296898/step Wall: 486.752, 0.00296898/step, 0.279975 hours remaining, 209.398438 MB of memory in use. ENERGY: 160520 752.1961 2149.6531 1999.5907 118.1373 -205747.5998 17425.5145 99.6749 0.0000 34244.0707 -148958.7624 299.0620 -183202.8331 -148864.6833 299.1141 -56.2590 -20.7735 557113.3347 -2.2470 -2.2173 PRESSURE: 160560 -76.2432 -105.009 -47.6192 -89.8494 -93.3749 -81.9721 31.1055 -96.0421 110.542 GPRESSURE: 160560 -25.7604 -8.6723 27.7613 -102.117 -20.7213 -94.1056 75.2058 -78.5441 81.4877 PRESSAVG: 160560 9.91613 -91.3179 -52.4686 -94.3378 -20.3191 51.9608 34.9398 19.5202 73.2265 GPRESSAVG: 160560 15.7017 -79.2924 -52.6711 -90.0167 -26.8064 56.2968 42.2803 12.0641 75.3069 TIMING: 160560 CPU: 486.87, 0.00294777/step Wall: 486.87, 0.00294777/step, 0.277942 hours remaining, 209.398438 MB of memory in use. ENERGY: 160560 740.7087 2073.9246 2017.1176 123.4308 -206124.2709 17734.3766 104.0192 0.0000 34287.0897 -149043.6036 299.4377 -183330.6933 -148949.4816 298.9688 -19.6922 11.6687 556713.4424 20.9412 21.4007 PRESSURE: 160600 -226.758 212.002 350.527 285.974 93.4814 -222.523 191.803 -165.92 -114.619 GPRESSURE: 160600 -224.611 212.78 366.617 295.78 158.315 -154.664 196.818 -110.411 -78.2429 PRESSAVG: 160600 -23.7658 46.9026 176.867 89.0738 84.8308 -46.6455 138.767 -33.0269 -44.9676 GPRESSAVG: 160600 -29.6182 50.1944 176.808 79.0017 91.4766 -52.9837 135.702 -23.0689 -44.9469 TIMING: 160600 CPU: 486.988, 0.00293482/step Wall: 486.988, 0.00293482/step, 0.276689 hours remaining, 209.398438 MB of memory in use. ENERGY: 160600 783.0439 2049.3644 1995.5328 122.9092 -206223.9621 17836.5061 112.5021 0.0000 34173.0321 -149151.0715 298.4416 -183324.1036 -149046.6368 298.2997 -82.6317 -48.1796 557431.3748 5.3658 5.6372 PRESSURE: 160640 -311.338 20.1501 268.824 91.0524 -31.5238 -86.1538 -11.5905 -15.4122 -178.865 GPRESSURE: 160640 -301.686 78.7353 349.605 12.5318 5.54031 -67.042 11.1996 32.5338 -119.142 PRESSAVG: 160640 -64.4961 69.0319 213.662 140.198 -36.755 -150.972 -20.4906 -72.6175 131.796 GPRESSAVG: 160640 -60.6073 61.5364 221.648 146.87 -35.9324 -144.936 -30.4966 -83.0565 126.81 TIMING: 160640 CPU: 487.105, 0.00292432/step Wall: 487.105, 0.00292432/step, 0.275666 hours remaining, 209.398438 MB of memory in use. ENERGY: 160640 758.4267 2064.2259 1993.6715 110.6584 -205805.9507 17425.4088 109.7569 0.0000 34136.5713 -149207.2313 298.1232 -183343.8026 -149107.0363 298.6891 -173.9087 -138.4295 557649.6692 10.1816 10.0900 PRESSURE: 160680 -334.144 44.7999 194.9 85.5444 -171.476 36.1811 -8.03963 146.002 -95.6857 GPRESSURE: 160680 -316.524 71.3245 303.679 55.6857 -103.666 40.1467 -29.7575 95.1702 -83.5912 PRESSAVG: 160680 -211.936 14.3743 188.721 68.8926 109.805 -18.9376 -74.0126 55.7067 115.779 GPRESSAVG: 160680 -213.355 13.4982 186.232 76.0295 104.291 -24.1693 -70.0413 57.5291 122.879 TIMING: 160680 CPU: 487.223, 0.00294554/step Wall: 487.223, 0.00294554/step, 0.277634 hours remaining, 209.398438 MB of memory in use. ENERGY: 160680 761.7610 2097.7347 1999.0267 124.9909 -205964.0210 17465.5655 108.7418 0.0000 34158.7926 -149247.4077 298.3172 -183406.2003 -149144.5672 298.2506 -200.4352 -167.9272 557028.8238 4.5496 4.6051 PRESSURE: 160720 -234.313 -74.2286 135.57 -30.8162 32.1315 -139.131 86.0268 29.0961 -73.3648 GPRESSURE: 160720 -200.329 -64.3943 171.028 5.5995 65.9062 -186.516 87.1269 34.5145 -32.2827 PRESSAVG: 160720 -174.49 -61.6532 147.607 -16.5743 55.6571 -91.6895 24.9929 48.1421 81.8952 GPRESSAVG: 160720 -169.745 -59.3245 142.455 -26.4707 59.7277 -90.6685 25.0189 49.7148 73.5759 TIMING: 160720 CPU: 487.339, 0.00291624/step Wall: 487.339, 0.00291624/step, 0.274839 hours remaining, 209.398438 MB of memory in use. ENERGY: 160720 729.4734 2101.6564 1993.9184 108.8933 -206017.5677 17653.5985 106.0205 0.0000 34125.3248 -149198.6825 298.0249 -183324.0072 -149097.1762 298.2660 -91.8489 -55.5686 557662.0419 -12.3124 -12.1472 PRESSURE: 160760 1.45592 24.2713 -208.319 77.0571 106.197 -15.4021 -114.461 65.3491 92.2133 GPRESSURE: 160760 31.7497 71.3229 -206.02 4.97599 132.599 -2.5019 -92.4425 76.1483 128.786 PRESSAVG: 160760 30.3793 -96.9102 -20.1872 -45.3116 7.93978 -44.6379 17.5707 99.2453 -134.266 GPRESSAVG: 160760 28.1639 -93.3607 -15.1697 -44.8942 0.878204 -39.8513 9.68088 103.198 -125.658 TIMING: 160760 CPU: 487.457, 0.00294847/step Wall: 487.457, 0.00294847/step, 0.277844 hours remaining, 209.398438 MB of memory in use. ENERGY: 160760 731.5257 2103.2619 1974.0265 119.5672 -206601.9079 18115.9197 109.3306 0.0000 34259.5404 -149188.7360 299.1971 -183448.2764 -149094.6744 299.2194 66.6220 97.7118 557459.1820 -31.9824 -32.2052 PRESSURE: 160800 215.518 -73.6602 -91.6929 -54.2588 -38.6304 280.212 61.7439 277.488 -71.0528 GPRESSURE: 160800 246.985 -90.0307 -34.651 2.32098 27.212 349.049 94.8156 231.732 -62.2841 PRESSAVG: 160800 128.76 -29.3187 -123.013 11.2891 23.0006 65.2416 11.0003 92.3086 -31.6373 GPRESSAVG: 160800 127.039 -27.8669 -138.951 7.79172 31.4097 71.3179 24.1369 81.0075 -38.6444 TIMING: 160800 CPU: 487.573, 0.00290472/step Wall: 487.573, 0.00290472/step, 0.273689 hours remaining, 209.398438 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: 160800 706.4740 2091.6731 1988.1159 115.6475 -206562.8681 18060.1969 110.2246 0.0000 34325.6797 -149164.8564 299.7747 -183490.5361 -149063.7724 299.6189 35.2784 70.6378 558160.9108 40.0412 39.9349 PRESSURE: 160840 111.794 88.8917 -161.451 113.32 -40.9522 219.7 -60.12 172.322 -91.2071 GPRESSURE: 160840 108.464 30.9501 -241.659 150.226 -7.20629 211.921 -53.735 223.642 -25.4569 PRESSAVG: 160840 32.8768 -0.111413 -164.315 19.5224 16.9173 232.654 -31.0442 204.772 -46.5755 GPRESSAVG: 160840 27.4711 -9.15618 -158.181 27.4144 16.3062 221.071 -35.1621 218.99 -41.1531 TIMING: 160840 CPU: 487.69, 0.00292632/step Wall: 487.69, 0.00292632/step, 0.275692 hours remaining, 209.398438 MB of memory in use. ENERGY: 160840 724.7571 2070.8613 1971.8149 120.5450 -206622.4601 18046.5107 115.5172 0.0000 34418.2762 -149154.1777 300.5834 -183572.4539 -149048.2476 299.4419 -6.7884 25.2669 557501.9587 1.0728 0.8748 PRESSURE: 160880 12.5453 72.3026 -118.252 75.6122 -79.1487 52.6979 -104.349 14.3217 -32.5878 GPRESSURE: 160880 35.5238 53.1528 -58.8664 97.6064 -23.5031 106.433 -133.456 -7.19099 -11.264 PRESSAVG: 160880 -67.6043 89.9199 -85.5418 94.2057 -80.5604 158.821 -15.6868 119.219 90.4773 GPRESSAVG: 160880 -55.8329 80.7262 -83.1443 89.9478 -85.7588 165.479 -15.3906 121.667 85.1324 TIMING: 160880 CPU: 487.808, 0.00294066/step Wall: 487.808, 0.00294066/step, 0.27701 hours remaining, 209.398438 MB of memory in use. ENERGY: 160880 727.1850 2088.8030 1968.5860 117.7995 -206114.2224 17786.1872 113.4284 0.0000 34129.3086 -149182.9248 298.0597 -183312.2334 -149093.0319 298.8391 -33.0637 0.2522 557946.6334 -19.2291 -18.8197 PRESSURE: 160920 -84.7391 91.7902 -11.9231 24.9314 66.7961 106.248 -117.416 -17.1519 -132.104 GPRESSURE: 160920 -74.2714 174.266 55.025 -44.1362 82.6695 149.995 -93.0474 19.5982 -49.1091 PRESSAVG: 160920 -64.5609 106.781 -3.70183 70.0179 51.71 105.115 -57.2413 26.4209 79.0813 GPRESSAVG: 160920 -64.5683 119.187 -1.86923 68.5411 52.8719 94.153 -53.3422 29.0569 78.5486 TIMING: 160920 CPU: 487.925, 0.00291608/step Wall: 487.925, 0.00291608/step, 0.274662 hours remaining, 209.398438 MB of memory in use. ENERGY: 160920 706.3044 2043.6923 2012.3261 128.3769 -206136.3967 17702.9053 121.6141 0.0000 34203.0547 -149218.1229 298.7038 -183421.1776 -149127.1935 298.7181 -50.0157 -13.5703 557294.7011 22.0768 22.2841 PRESSURE: 160960 -105.792 112.322 138.133 64.1305 -169.221 -30.2482 42.9788 -189.883 -90.8448 GPRESSURE: 160960 -56.13 134.09 214.51 106.776 -132.968 -12.4216 -54.9779 -172.952 -65.7684 PRESSAVG: 160960 -116.375 134.409 66.1534 68.6492 9.94578 124.606 -33.2039 -25.674 126.912 GPRESSAVG: 160960 -118.603 138.193 72.2459 71.8186 14.2328 129.292 -51.8465 -24.9577 125.808 TIMING: 160960 CPU: 488.042, 0.00292538/step Wall: 488.042, 0.00292538/step, 0.275506 hours remaining, 209.398438 MB of memory in use. ENERGY: 160960 765.5591 2051.5584 1990.6499 116.0470 -206286.6879 17841.7436 110.3162 0.0000 34212.8754 -149197.9382 298.7896 -183410.8136 -149101.7560 298.2709 -121.9526 -84.9555 557534.9626 6.8276 7.1458 PRESSURE: 161000 92.9822 36.0428 -111.432 24.7101 -206.882 179.453 -117.747 -23.4987 41.5411 GPRESSURE: 161000 110.816 97.6001 -116.061 86.5768 -162.257 99.9461 -75.1268 -57.0794 87.3998 PRESSAVG: 161000 -68.9913 158.629 25.2221 128.853 -35.4027 54.3707 -40.1125 -128.095 114.239 GPRESSAVG: 161000 -69.3647 164.979 12.3672 126.351 -40.3192 59.1819 -24.3089 -144.969 119.452 TIMING: 161000 CPU: 488.161, 0.00297366/step Wall: 488.161, 0.00297365/step, 0.280019 hours remaining, 209.398438 MB of memory in use. ENERGY: 161000 740.7120 2093.8866 1997.6043 115.1258 -206134.3761 17857.0825 105.9683 0.0000 33990.4309 -149233.5659 296.8469 -183223.9968 -149135.5674 298.5101 -24.1196 11.9862 557788.7975 3.2818 3.2561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 161000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 161000 WRITING COORDINATES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 161000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 161040 -221.387 5.77526 -102.115 1.6308 97.7088 174.322 -43.0931 76.9545 -242.391 GPRESSURE: 161040 -198.058 17.5099 -107.24 5.16911 125.429 95.1233 -41.7957 52.2152 -185.934 PRESSAVG: 161040 -118.465 125.069 -92.119 123.316 -33.7652 153.31 -49.3977 -6.18228 50.436 GPRESSAVG: 161040 -122.762 113.968 -77.227 127.33 -30.4643 144.465 -62.0218 2.5658 52.039 TIMING: 161040 CPU: 488.53, 0.00923216/step Wall: 488.53, 0.00923216/step, 0.869259 hours remaining, 209.523438 MB of memory in use. ENERGY: 161040 733.2697 2090.2881 1991.5515 117.2494 -205924.6771 17736.5236 105.9698 0.0000 34021.5977 -149128.2273 297.1191 -183149.8250 -149027.4641 298.3163 -122.0231 -86.1876 557978.7848 -33.9315 -33.7291 PRESSURE: 161080 46.5621 9.43473 -93.8148 61.8026 74.9926 -31.0945 -36.1245 -50.5194 133.694 GPRESSURE: 161080 100.675 -5.87376 -60.2314 80.613 92.3376 -88.8791 -40.857 11.9239 159.719 PRESSAVG: 161080 -120.665 -76.9576 -16.9328 -54.7015 29.6301 97.1944 44.0451 60.3197 -2.31433 GPRESSAVG: 161080 -120.738 -83.7806 -17.4128 -50.5586 31.7293 98.1138 45.7262 69.7775 -4.52554 TIMING: 161080 CPU: 488.647, 0.00293047/step Wall: 488.647, 0.00293047/step, 0.275888 hours remaining, 209.523438 MB of memory in use. ENERGY: 161080 748.2560 2128.3957 2001.8641 112.9043 -206710.6964 18073.3880 105.6192 0.0000 34326.4225 -149213.8465 299.7812 -183540.2690 -149107.0373 299.2514 85.0828 117.5772 557186.0293 -31.1163 -31.1782 PRESSURE: 161120 -139.217 -168.726 25.4739 -92.0142 -10.7701 109.152 59.2381 139.845 -213.158 GPRESSURE: 161120 -95.3333 -116.268 85.1392 -73.1514 -23.7062 -37.5424 16.2974 213.701 -144.919 PRESSAVG: 161120 -43.6479 82.7958 -52.5181 144.563 44.6469 47.4394 -21.1748 41.988 48.1185 GPRESSAVG: 161120 -40.6677 95.5951 -46.8224 140.921 44.5301 50.1625 -12.1009 36.4312 46.7703 TIMING: 161120 CPU: 488.765, 0.002943/step Wall: 488.765, 0.002943/step, 0.277034 hours remaining, 209.523438 MB of memory in use. ENERGY: 161120 713.0464 2063.7894 1990.3502 122.5498 -206184.6583 17753.0897 114.1799 0.0000 34230.4425 -149197.2104 298.9430 -183427.6529 -149095.1046 299.0092 -121.0484 -87.9861 557852.9784 16.3725 16.8776 PRESSURE: 161160 -126.949 60.9761 -337.644 149.612 -153.231 -87.567 -218.746 14.2326 -160.216 GPRESSURE: 161160 -106.845 134.226 -267.608 166.458 -62.8938 -133.223 -292.303 41.0258 -157.909 PRESSAVG: 161160 46.3457 -79.3986 -69.5308 9.71617 -63.1603 -69.2891 22.2269 -3.79393 -46.4948 GPRESSAVG: 161160 45.3252 -78.3949 -70.8369 1.17696 -55.4262 -69.2232 12.4154 -7.73662 -53.6594 TIMING: 161160 CPU: 488.882, 0.0029223/step Wall: 488.882, 0.0029223/step, 0.275053 hours remaining, 209.523438 MB of memory in use. ENERGY: 161160 701.8869 2114.2342 1993.9994 112.7313 -206071.1303 17646.5195 113.6130 0.0000 34224.9247 -149163.2213 298.8948 -183388.1460 -149071.4463 299.2564 -146.7984 -109.2160 557514.0785 -21.1031 -21.2535 PRESSURE: 161200 -74.5042 91.4271 -95.8712 158.848 124.755 -141.405 -71.6723 100.159 -39.3045 GPRESSURE: 161200 -33.7148 53.1811 4.64902 150.855 98.674 -137.495 -176.956 61.5086 42.873 PRESSAVG: 161200 -28.5384 57.5079 -45.5093 131.424 -47.4387 -73.9704 15.7695 109.5 43.9668 GPRESSAVG: 161200 -25.8783 52.8286 -50.7498 131.762 -57.8651 -61.9159 27.947 102.705 52.7923 TIMING: 161200 CPU: 488.998, 0.00291532/step Wall: 488.998, 0.00291532/step, 0.274364 hours remaining, 209.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 161200 778.7560 2102.8366 1984.1997 122.1085 -206678.7662 18018.7008 113.7176 0.0000 34336.0430 -149222.4040 299.8652 -183558.4470 -149123.7319 300.0770 3.6487 35.9441 556588.0087 -10.6701 -10.3170 PRESSURE: 161240 14.4648 -64.3545 -75.5148 -6.82689 20.7506 -93.0692 -83.4021 75.112 223.499 GPRESSURE: 161240 78.0391 -19.6052 -29.7167 -10.325 21.629 -84.6836 1.52464 97.9315 251.396 PRESSAVG: 161240 0.12752 50.6519 -14.192 117.25 0.42994 -211.153 -11.0616 -8.25574 158.625 GPRESSAVG: 161240 2.90516 47.4828 -17.2142 118.827 -4.18609 -228.498 -14.8074 3.00117 159.789 TIMING: 161240 CPU: 489.114, 0.0028953/step Wall: 489.114, 0.0028953/step, 0.272447 hours remaining, 209.523438 MB of memory in use. ENERGY: 161240 741.4620 2055.6263 2009.7329 108.8525 -206565.8960 18107.2734 114.3034 0.0000 34190.3673 -149238.2781 298.5930 -183428.6454 -149144.5796 299.4794 86.2383 117.0212 555765.0794 53.0609 52.8361 PRESSURE: 161280 -97.2342 134.193 -207.804 99.3008 -122.374 -403.239 -175.78 -252.326 -146.852 GPRESSURE: 161280 -20.7195 107.204 -92.4676 93.9973 -135.504 -334.109 -125.55 -239.539 -113.163 PRESSAVG: 161280 -2.03295 -19.7317 -31.3841 -2.80425 -59.4276 -139.083 -5.55416 26.262 25.1406 GPRESSAVG: 161280 -10.0257 -15.9151 -23.5092 3.52528 -52.2306 -122.856 -4.12435 15.6351 25.4271 TIMING: 161280 CPU: 489.231, 0.00293055/step Wall: 489.231, 0.00293055/step, 0.275733 hours remaining, 209.523438 MB of memory in use. ENERGY: 161280 730.6296 2054.8575 2011.7019 126.0912 -206059.3320 17675.8830 116.5717 0.0000 34206.3161 -149137.2811 298.7323 -183343.5972 -149040.4668 298.4295 -122.1536 -89.7954 556820.5902 -12.1066 -12.2764 PRESSURE: 161320 -14.3607 67.6988 -11.3413 7.96565 -96.5019 -115.59 -28.9868 -26.1967 246.115 GPRESSURE: 161320 14.0767 27.4753 -28.662 10.918 -48.9142 -69.6968 45.5905 53.7045 272.119 PRESSAVG: 161320 9.58397 120.705 30.2256 63.8658 -112.154 -220.998 24.7316 -97.8645 131.743 GPRESSAVG: 161320 11.3852 113.293 15.8666 69.9807 -113.826 -230.4 27.2975 -93.627 132.776 TIMING: 161320 CPU: 489.347, 0.00289855/step Wall: 489.347, 0.00289855/step, 0.272689 hours remaining, 209.523438 MB of memory in use. ENERGY: 161320 732.2835 2057.6716 2008.3372 118.0153 -206235.0276 17858.8144 119.9372 0.0000 34230.6179 -149109.3505 298.9445 -183339.9684 -149009.2663 298.9769 45.0842 79.0940 556472.4726 9.7244 10.1117 PRESSURE: 161360 47.6494 8.93178 58.8797 -20.4323 -15.755 104.6 -90.678 20.1602 -40.8963 GPRESSURE: 161360 109.867 -124.982 44.01 24.3146 8.05055 40.9507 -34.3757 -16.8409 -28.8569 PRESSAVG: 161360 -24.4171 107.512 30.8801 55.8771 28.1693 -18.0638 -37.437 -7.6298 -52.2149 GPRESSAVG: 161360 -24.7061 111.784 34.7894 52.4792 32.8367 -18.2572 -40.0201 -0.393103 -55.7099 TIMING: 161360 CPU: 489.464, 0.00292677/step Wall: 489.464, 0.00292677/step, 0.275312 hours remaining, 209.523438 MB of memory in use. ENERGY: 161360 730.7858 2079.1603 2004.8435 117.3101 -206315.9862 17856.6200 112.0368 0.0000 34287.7963 -149127.4332 299.4439 -183415.2295 -149031.6646 298.2091 -3.0007 29.6869 556489.3587 -16.1543 -15.8598 PRESSURE: 161400 -62.1749 -64.4104 140.495 -18.3834 231.536 57.482 -1.60336 -150.947 -9.49879 GPRESSURE: 161400 -30.5736 -15.1036 143.918 -103.25 248.018 13.222 -16.4985 -88.4841 50.1435 PRESSAVG: 161400 71.0652 -46.3049 170.753 -39.9606 35.6439 114.273 -6.12059 -52.4742 -7.19325 GPRESSAVG: 161400 69.1482 -25.3679 169.584 -48.739 34.8278 116.227 -9.30276 -63.0489 -6.36792 TIMING: 161400 CPU: 489.58, 0.00289054/step Wall: 489.58, 0.00289054/step, 0.271872 hours remaining, 209.523438 MB of memory in use. ENERGY: 161400 722.2710 2091.0878 2008.2148 113.1143 -206675.7849 17988.8709 114.0844 0.0000 34384.8357 -149253.3061 300.2913 -183638.1419 -149151.4647 299.1787 53.2876 89.1958 556318.9538 33.1720 32.5361 PRESSURE: 161440 -250.523 -162.247 158.51 -129.106 -185.741 230.621 66.4399 43.1779 -192.063 GPRESSURE: 161440 -214.854 -205.067 123.783 -160.134 -153.588 253.022 132.385 33.3493 -171.158 PRESSAVG: 161440 -14.6529 -215.435 132.447 -168.098 36.6033 192.565 28.611 -24.1024 71.3939 GPRESSAVG: 161440 -12.1979 -234.004 132.517 -155.266 30.6582 198.022 34.0991 -21.2432 76.2448 TIMING: 161440 CPU: 489.696, 0.00290749/step Wall: 489.696, 0.00290749/step, 0.273433 hours remaining, 209.523438 MB of memory in use. ENERGY: 161440 708.4034 2086.7489 1985.1908 123.7946 -206188.4406 17619.9940 133.8535 0.0000 34251.2074 -149279.2480 299.1243 -183530.4554 -149176.1992 298.8663 -209.4423 -179.8667 557421.5607 31.1147 31.5684 PRESSURE: 161480 -244.829 -214.21 -26.8418 -177.328 -112.767 196.167 -90.5688 89.8381 -458.318 GPRESSURE: 161480 -234.331 -280.109 -127.96 -231.51 -84.8238 173.845 -81.4391 118.57 -378.862 PRESSAVG: 161480 -25.8605 -214.709 9.95939 -182.762 -13.7133 152.692 -65.0988 7.71623 123.356 GPRESSAVG: 161480 -25.7083 -220.486 11.4341 -184.995 -7.44104 143.357 -72.8344 14.1413 117.568 TIMING: 161480 CPU: 489.814, 0.0029478/step Wall: 489.814, 0.0029478/step, 0.277191 hours remaining, 209.523438 MB of memory in use. ENERGY: 161480 733.0566 2080.9616 1994.2121 124.0298 -206027.2916 17758.0217 130.7154 0.0000 34022.4971 -149183.7973 297.1269 -183206.2945 -149082.1038 298.3231 -271.9714 -232.6724 558536.8549 27.9275 28.1396 PRESSURE: 161520 41.3714 -48.364 47.1337 -49.8613 -192.614 90.2684 -53.4977 -25.3498 -344.685 GPRESSURE: 161520 76.217 -79.7455 34.5038 52.2624 -158.332 128.553 -42.1387 -22.8495 -308.594 PRESSAVG: 161520 69.983 -62.6289 -91.8835 -52.9247 38.7588 102.007 -173.561 8.10637 -77.4887 GPRESSAVG: 161520 68.7695 -55.4784 -90.9704 -58.0521 33.8531 109.592 -175.252 5.41913 -70.5074 TIMING: 161520 CPU: 489.933, 0.00297544/step Wall: 489.933, 0.00297545/step, 0.279758 hours remaining, 209.523438 MB of memory in use. ENERGY: 161520 751.9505 2094.6795 1961.0781 103.3884 -206092.1315 17762.0436 116.2786 0.0000 34199.6195 -149103.0933 298.6738 -183302.7128 -149005.8377 298.0530 -165.3092 -130.2363 557814.1994 10.4177 10.7050 PRESSURE: 161560 245.092 57.0339 177.202 9.72383 260.401 172.523 115.237 141.238 88.9519 GPRESSURE: 161560 250.386 29.6818 172.093 -38.0537 303.399 132.69 52.3698 110.868 153.347 PRESSAVG: 161560 47.3659 -2.39692 24.3202 -14.5923 170.229 102.175 -60.0869 20.1391 -152.632 GPRESSAVG: 161560 48.2275 -2.54658 19.1455 -9.12261 173.204 91.8919 -60.6739 17.7625 -154.446 TIMING: 161560 CPU: 490.05, 0.00292072/step Wall: 490.05, 0.00292072/step, 0.27458 hours remaining, 209.523438 MB of memory in use. ENERGY: 161560 695.5737 2092.3514 1977.8535 113.9525 -206650.8348 18182.3273 112.4992 0.0000 34454.2884 -149021.9889 300.8979 -183476.2773 -148925.0702 299.7881 198.1483 235.7106 557043.6695 21.6542 22.3284 PRESSURE: 161600 -307.094 -157.002 -117.042 -219.757 -116.672 -151.966 -116.263 -64.0487 -440.154 GPRESSURE: 161600 -275.388 -46.3482 8.62635 -323.142 -70.0159 -217.458 -166.522 -60.8818 -421.332 PRESSAVG: 161600 97.1151 56.6988 22.0035 -5.59816 69.365 -114.897 -16.5158 -75.7638 -144.409 GPRESSAVG: 161600 96.1921 56.0611 28.0052 -15.8066 71.3281 -100.605 -8.18526 -85.5229 -144.285 TIMING: 161600 CPU: 490.168, 0.00293748/step Wall: 490.168, 0.00293748/step, 0.276124 hours remaining, 209.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 161600 744.7991 2111.6600 1965.5372 119.7577 -205999.6214 17462.7131 117.8564 0.0000 34379.5140 -149097.7839 300.2448 -183477.2979 -149001.4206 299.9654 -287.9730 -255.5785 558261.9800 7.3571 7.7450 PRESSURE: 161640 -165.67 64.863 -228.091 24.4709 -302.864 -198.094 -186.942 -58.8155 -67.2274 GPRESSURE: 161640 -182.409 -25.3678 -176.708 60.6518 -229.278 -198.805 -172.868 -84.2038 -2.59908 PRESSAVG: 161640 -96.645 27.4673 -79.788 -19.9765 44.5474 -141.017 -48.9389 -11.622 5.29441 GPRESSAVG: 161640 -95.7315 32.2534 -80.8898 -21.3733 43.4021 -156.559 -61.0288 -8.08227 6.51948 TIMING: 161640 CPU: 490.286, 0.00295088/step Wall: 490.286, 0.00295087/step, 0.277349 hours remaining, 209.523438 MB of memory in use. ENERGY: 161640 712.2135 2051.3020 1986.3293 110.5736 -205538.3801 17374.8548 114.9030 0.0000 34052.1964 -149136.0076 297.3863 -183188.2040 -149040.2363 298.3452 -178.5870 -138.0954 557313.3139 -15.6011 -15.2700 PRESSURE: 161680 -333.634 -233.174 9.62163 -290.876 35.6657 -45.7835 85.566 70.6288 -91.9841 GPRESSURE: 161680 -329.283 -280.169 41.7914 -219.306 60.6544 -93.9669 86.2511 26.841 -12.4355 PRESSAVG: 161680 -44.0046 30.4387 -35.1062 -27.5373 77.5787 -97.1773 15.7214 23.5973 -108.2 GPRESSAVG: 161680 -39.5679 19.0388 -27.4596 -13.2913 74.9337 -85.6238 23.0064 12.2377 -107.859 TIMING: 161680 CPU: 490.401, 0.00288019/step Wall: 490.401, 0.00288019/step, 0.270674 hours remaining, 209.523438 MB of memory in use. ENERGY: 161680 748.1287 2054.5892 1980.4335 123.0244 -206207.3206 17631.5231 121.4370 0.0000 34424.5447 -149123.6400 300.6381 -183548.1847 -149028.4512 298.2084 -129.9842 -93.6880 556674.0142 -24.8752 -24.1644 PRESSURE: 161720 -242.693 129.642 -31.8695 100.541 -50.1618 21.0193 21.2426 150.7 112.987 GPRESSURE: 161720 -189.126 133.576 -51.0641 41.2868 3.08267 39.2026 37.4415 191.931 113.253 PRESSAVG: 161720 -127.314 -57.2846 22.1877 -101.759 -30.8714 -2.61887 88.2634 123.207 145.408 GPRESSAVG: 161720 -123.751 -55.434 15.2306 -106.321 -29.9299 -6.89293 85.7601 145.743 141.563 TIMING: 161720 CPU: 490.518, 0.00292425/step Wall: 490.518, 0.00292425/step, 0.274782 hours remaining, 209.523438 MB of memory in use. ENERGY: 161720 770.3060 2026.0480 1973.7172 113.7646 -206111.3843 17777.5602 123.0852 0.0000 34136.5574 -149190.3457 298.1230 -183326.9030 -149099.3664 298.7950 -59.9561 -24.2634 557503.1910 -4.2594 -4.0394 PRESSURE: 161760 -8.55013 -15.8977 -7.23994 -28.5872 -32.2806 -82.5947 41.726 43.5322 40.7166 GPRESSURE: 161760 6.14622 -13.9179 79.4168 -114.902 -24.6792 -46.5303 85.4145 33.2946 118.148 PRESSAVG: 161760 -71.8575 -15.1426 -50.7609 -21.4648 -46.6088 -40.6638 15.6357 99.6996 170.185 GPRESSAVG: 161760 -74.4566 -15.8845 -49.9415 -13.9331 -43.4274 -44.56 21.3847 97.5914 170.336 TIMING: 161760 CPU: 490.636, 0.00296272/step Wall: 490.636, 0.00296273/step, 0.278365 hours remaining, 209.523438 MB of memory in use. ENERGY: 161760 738.6263 2093.2690 1979.4300 128.5043 -206294.0367 17826.7548 112.1140 0.0000 34299.0538 -149116.2844 299.5422 -183415.3382 -149023.4742 299.2306 -0.0380 33.2052 557443.9407 17.2394 17.4839 PRESSURE: 161800 -213.968 77.0806 156.356 106.761 -78.5487 -86.1258 153.348 -79.1435 -7.11369 GPRESSURE: 161800 -174.098 73.5454 129.133 70.0568 -47.9873 -43.0886 51.6867 -104.858 25.1184 PRESSAVG: 161800 2.70207 77.3797 104.295 77.5905 100.39 -60.7686 118.416 -0.398967 1.43471 GPRESSAVG: 161800 -3.10633 84.1313 100.571 66.2017 101.529 -58.2563 116.978 -8.18418 5.39821 TIMING: 161800 CPU: 490.754, 0.00293025/step Wall: 490.754, 0.00293025/step, 0.275281 hours remaining, 209.523438 MB of memory in use. ENERGY: 161800 748.4924 2085.7361 1980.6475 131.8406 -206055.7761 17704.0679 111.3308 0.0000 34104.4511 -149189.2097 297.8427 -183293.6608 -149092.6736 299.1541 -99.8767 -65.6557 557121.8114 34.8423 34.6070 PRESSURE: 161840 -117.43 51.007 129.604 39.3555 -88.5377 204.589 118.203 67.5803 -330.436 GPRESSURE: 161840 -93.1152 51.7053 137.281 38.4982 -139.954 214.166 123.343 146.905 -216.728 PRESSAVG: 161840 -190.92 -8.41451 81.8709 -1.54222 -27.8641 68.0687 73.8998 12.4824 8.80545 GPRESSAVG: 161840 -188.537 -14.7878 85.2571 -0.113324 -33.9953 66.5839 75.7322 25.249 13.9058 TIMING: 161840 CPU: 490.871, 0.00294245/step Wall: 490.871, 0.00294244/step, 0.276394 hours remaining, 209.523438 MB of memory in use. ENERGY: 161840 702.8770 2055.3838 1976.3000 119.2413 -205867.2176 17662.6342 116.1549 0.0000 34072.3673 -149162.2591 297.5625 -183234.6264 -149065.1918 297.8053 -178.8012 -149.9324 558234.8579 -69.9929 -69.5423 PRESSURE: 161880 -66.5865 -55.8074 29.2735 -49.9915 -210.614 18.7797 45.9354 -115.352 -128.062 GPRESSURE: 161880 -13.4603 -14.6119 78.2 -68.594 -161.85 12.967 75.3989 -170.421 -136.535 PRESSAVG: 161880 16.6896 -6.72591 25.8813 -1.33458 -137.473 132.961 25.3013 -18.6081 104.665 GPRESSAVG: 161880 20.4618 -7.41158 25.1868 5.90765 -135.388 137.893 28.2744 -26.0929 99.637 TIMING: 161880 CPU: 490.989, 0.00294532/step Wall: 490.989, 0.00294532/step, 0.276631 hours remaining, 209.523438 MB of memory in use. ENERGY: 161880 753.4495 2033.4012 2005.3114 109.1985 -206221.4745 17634.8317 117.7699 0.0000 34369.5555 -149197.9568 300.1579 -183567.5123 -149099.8138 298.2831 -135.0877 -103.9484 557115.7986 -5.3727 -5.0965 PRESSURE: 161920 132.158 129.295 -39.7938 139.72 -179.298 129.573 -45.1547 -55.3455 -110.852 GPRESSURE: 161920 175.766 45.8554 -75.9803 113.721 -173.709 97.5651 -38.0579 -60.4413 -46.8763 PRESSAVG: 161920 69.954 3.88484 15.7692 13.3981 -71.4169 116.51 31.2568 -39.8191 -51.0486 GPRESSAVG: 161920 70.1818 0.216772 13.2643 11.2248 -70.4021 118.533 28.7409 -44.4288 -53.4149 TIMING: 161920 CPU: 491.107, 0.00295987/step Wall: 491.107, 0.00295987/step, 0.277965 hours remaining, 209.523438 MB of memory in use. ENERGY: 161920 734.5111 2024.1620 1973.9983 113.3217 -206341.1381 17846.1818 114.6132 0.0000 34334.7801 -149199.5698 299.8542 -183534.3500 -149105.1728 299.6237 -52.6643 -14.9400 557066.7982 -17.5038 -17.8784 PRESSURE: 161960 373.324 -185.052 175.183 -153.399 -106.81 44.9226 60.4265 -15.0432 -26.8489 GPRESSURE: 161960 351.734 -179.818 105.417 -162.926 -28.3165 9.19495 164.309 38.1503 11.7433 PRESSAVG: 161960 187.576 -43.0532 54.8707 -37.9403 66.5162 135.485 2.26775 -4.50191 -155.358 GPRESSAVG: 161960 183.721 -41.7183 50.8132 -36.6317 71.9376 126 6.20433 5.43819 -156.629 TIMING: 161960 CPU: 491.225, 0.00293821/step Wall: 491.225, 0.00293821/step, 0.275898 hours remaining, 209.523438 MB of memory in use. ENERGY: 161960 755.3138 2041.4621 1959.9495 125.6073 -206728.2415 18115.5828 125.0903 0.0000 34337.5689 -149267.6669 299.8785 -183605.2358 -149166.8028 299.8222 79.8885 111.7201 556192.9079 32.9114 33.0099 PRESSURE: 162000 -171.555 48.848 92.8016 49.5066 210.029 -266.318 -6.57538 -240.4 241.237 GPRESSURE: 162000 -91.0929 14.0353 60.5183 129.793 217.222 -210.886 25.0507 -246.709 257.063 PRESSAVG: 162000 68.6524 -50.0956 173.099 -16.7038 2.83373 -145.892 55.3536 -166.916 56.5164 GPRESSAVG: 162000 72.8369 -47.8944 177.832 -28.5595 0.342046 -143.582 48.7895 -178.87 55.4434 TIMING: 162000 CPU: 491.345, 0.00300849/step Wall: 491.345, 0.00300849/step, 0.282464 hours remaining, 209.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 162000 757.4929 2048.6072 1995.5885 120.1578 -206518.5957 17944.8004 122.3358 0.0000 34283.9971 -149245.6160 299.4107 -183529.6131 -149153.2122 298.8303 93.2371 127.7306 556610.0281 42.6675 42.8741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 162000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 162000 WRITING COORDINATES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 162000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 162040 449.318 151.446 86.595 124.396 57.9219 -5.25224 -1.9077 154.996 52.2414 GPRESSURE: 162040 455.747 138.314 33.2381 136.53 82.7051 -71.0928 30.8492 213.98 109.624 PRESSAVG: 162040 72.2822 84.9738 47.3252 60.7446 -0.854389 -143.686 -44.9836 -34.023 11.8061 GPRESSAVG: 162040 69.798 83.6027 55.3026 76.0139 -1.0243 -138.801 -43.5956 -26.9595 15.207 TIMING: 162040 CPU: 491.738, 0.00982025/step Wall: 491.738, 0.00982025/step, 0.921903 hours remaining, 209.648438 MB of memory in use. ENERGY: 162040 712.0031 2060.3692 1985.5535 129.0485 -206414.5800 18069.3340 117.5662 0.0000 34044.2918 -149296.4137 297.3173 -183340.7056 -149197.0849 298.2415 186.4936 216.0253 556553.8795 27.7446 27.9936 PRESSURE: 162080 9.3492 199.514 -256.425 137.609 230 -60.0544 -173.36 134.301 -167.252 GPRESSURE: 162080 82.2417 149.014 -239.479 228.213 220.023 -51.2669 -158.554 47.226 -124.567 PRESSAVG: 162080 -8.00257 185.53 -73.4927 136.184 51.2106 -22.1873 -78.4448 180.354 -73.599 GPRESSAVG: 162080 -2.97779 194.562 -76.4071 123.483 50.1024 -17.8141 -82.4804 189.058 -78.1993 TIMING: 162080 CPU: 491.856, 0.00295041/step Wall: 491.856, 0.00295041/step, 0.276945 hours remaining, 209.648438 MB of memory in use. ENERGY: 162080 732.2035 2108.0908 1958.9036 112.0408 -206347.7550 17879.0704 116.3045 0.0000 34216.9861 -149224.1553 298.8255 -183441.1414 -149131.9369 299.4304 24.0324 59.2328 556690.6094 -10.1303 -10.3583 PRESSURE: 162120 90.7835 92.2852 -178.083 24.0489 49.0081 28.044 -50.8891 145.497 137.58 GPRESSURE: 162120 78.4023 113.474 -131.522 35.5224 131.39 -58.1104 -92.2105 157.444 160.746 PRESSAVG: 162120 23.2125 119.311 -102.013 60.7977 140.807 93.7879 20.3734 229.837 -62.5284 GPRESSAVG: 162120 22.4158 103.584 -110.366 62.4025 141.92 88.8361 32.4863 219.246 -63.9512 TIMING: 162120 CPU: 491.974, 0.00293716/step Wall: 491.974, 0.00293716/step, 0.275669 hours remaining, 209.648438 MB of memory in use. ENERGY: 162120 738.2663 2079.0196 2003.5468 128.2975 -206388.2250 17841.7777 118.1710 0.0000 34342.8614 -149136.2845 299.9248 -183479.1459 -149035.7237 299.1483 92.4572 123.5127 556956.8496 33.8304 33.4614 PRESSURE: 162160 -111.783 51.2672 37.4043 -38.8186 22.4139 21.5384 98.3322 113.589 -149.897 GPRESSURE: 162160 -107.124 93.3256 2.0854 -44.9169 92.4233 -26.7427 16.3511 109.977 -111.959 PRESSAVG: 162160 -82.1349 25.0157 -23.6228 -49.5539 100.1 -66.5528 64.7744 39.4228 -161.643 GPRESSAVG: 162160 -91.9226 34.2013 -18.5901 -53.2715 103.738 -68.9757 64.2893 35.2113 -156.795 TIMING: 162160 CPU: 492.092, 0.0029548/step Wall: 492.092, 0.0029548/step, 0.277292 hours remaining, 209.648438 MB of memory in use. ENERGY: 162160 731.2723 2071.5815 1971.8883 117.5278 -205930.8490 17652.8815 113.6559 0.0000 34035.9145 -149236.1273 297.2441 -183272.0418 -149140.5397 298.5185 -79.7554 -42.2198 558020.0606 -47.8924 -48.3268 PRESSURE: 162200 139.24 -108.824 -113.117 -157.385 189.971 200.281 -134.686 135.01 -1.11842 GPRESSURE: 162200 196.731 -27.167 -112.125 -175.148 189.148 126.824 -150.008 141.409 41.1806 PRESSAVG: 162200 -27.1744 8.78374 -46.4622 -60.8542 121.147 13.9036 -33.1227 23.4845 -107.447 GPRESSAVG: 162200 -17.8103 12.2536 -52.834 -58.9074 114.373 7.89919 -33.1529 34.8963 -109.847 TIMING: 162200 CPU: 492.212, 0.00299434/step Wall: 492.212, 0.00299434/step, 0.280969 hours remaining, 209.648438 MB of memory in use. ENERGY: 162200 735.5325 2097.7200 1988.4974 127.9721 -206506.4749 17889.7129 111.6937 0.0000 34320.6238 -149234.7225 299.7305 -183555.3464 -149136.1748 298.1579 109.3642 142.3530 557105.0788 -4.4913 -4.4282 PRESSURE: 162240 28.4776 -77.9762 119.726 -75.5709 107.993 -9.59002 143.153 -74.6422 257.625 GPRESSURE: 162240 55.1041 -98.356 122.866 -120.157 91.6077 -45.062 71.4388 -119.42 356.306 PRESSAVG: 162240 -22.3423 -5.90297 24.7232 -32.1184 31.4808 90.9207 18.0005 31.5421 -100.838 GPRESSAVG: 162240 -22.7326 -5.95883 26.0871 -26.6368 34.5285 103.676 14.6057 24.4246 -102.734 TIMING: 162240 CPU: 492.328, 0.00291352/step Wall: 492.328, 0.00291352/step, 0.273353 hours remaining, 209.648438 MB of memory in use. ENERGY: 162240 726.8231 2071.6794 1999.1457 111.5494 -206248.4742 17911.0625 111.9330 0.0000 34089.7052 -149226.5759 297.7139 -183316.2811 -149129.3004 298.9108 131.3652 167.6726 557399.1549 -30.5665 -30.3128 PRESSURE: 162280 -56.6668 -122.951 -48.9616 -41.8309 -260.017 -140.023 -43.0246 -107.072 116.901 GPRESSURE: 162280 -54.2734 -184.659 -1.50395 -14.1238 -256.974 -213.064 -34.0041 -50.8999 209.381 PRESSAVG: 162280 -44.0537 -195.556 73.4279 -147.629 -62.2404 -141.921 96.1266 -167.426 163.509 GPRESSAVG: 162280 -45.6054 -192.711 72.0526 -141.84 -69.4414 -140.287 96.3819 -165.889 172.725 TIMING: 162280 CPU: 492.445, 0.00292417/step Wall: 492.445, 0.00292417/step, 0.27432 hours remaining, 209.648438 MB of memory in use. ENERGY: 162280 758.5846 2061.7719 1984.0705 121.3998 -206057.5773 17574.6645 118.5924 0.0000 34173.1220 -149265.3716 298.4424 -183438.4936 -149169.0401 297.5961 -66.5942 -33.9556 558164.5533 19.0716 19.2261 PRESSURE: 162320 -297.963 -91.1643 -85.9783 -31.4245 -354.749 -183.817 -2.20557 -101.334 87.0564 GPRESSURE: 162320 -270.429 -242.048 -154.403 4.18424 -328.467 -130.208 76.1855 -134.447 128.487 PRESSAVG: 162320 -77.0612 6.12887 -73.7208 78.4137 -60.0502 -149.281 -38.0346 -92.1854 247.164 GPRESSAVG: 162320 -77.476 1.4973 -75.3196 74.2496 -51.1488 -162.326 -36.5895 -91.8023 238.325 TIMING: 162320 CPU: 492.563, 0.00295451/step Wall: 492.563, 0.00295451/step, 0.277133 hours remaining, 209.648438 MB of memory in use. ENERGY: 162320 773.5452 2166.1694 1989.0827 119.3453 -206073.1399 17585.0441 122.0419 0.0000 34043.9403 -149273.9710 297.3142 -183317.9114 -149176.7797 299.0408 -188.5518 -156.8032 557888.5500 36.6841 36.5669 PRESSURE: 162360 -180.993 -48.3657 -134.197 -40.0536 -250.467 -17.7665 -51.378 56.2807 193.053 GPRESSURE: 162360 -100.77 -55.7127 -90.4512 0.260815 -245.891 -3.32172 -15.0353 68.0093 205.716 PRESSAVG: 162360 -55.9041 -68.5479 -105.181 -35.0926 -26.3635 -151.599 -12.955 -65.3576 118.617 GPRESSAVG: 162360 -56.0649 -74.7955 -103.444 -38.7463 -24.1419 -146.786 -12.1667 -63.7446 116.897 TIMING: 162360 CPU: 492.68, 0.00292336/step Wall: 492.68, 0.00292336/step, 0.274178 hours remaining, 209.648438 MB of memory in use. ENERGY: 162360 772.1097 2074.5754 1992.0192 117.3513 -206179.1009 17733.4182 124.5739 0.0000 34117.8158 -149247.2374 297.9594 -183365.0532 -149151.8241 299.2607 -79.4688 -46.9816 557747.5025 12.1163 12.2302 PRESSURE: 162400 -62.7825 14.9244 22.7335 -1.54529 131.935 -47.5422 23.1089 -86.8501 -63.5898 GPRESSURE: 162400 -34.615 -25.5666 -9.27091 -20.3798 149.514 0.821038 42.5255 -34.8058 -25.0135 PRESSAVG: 162400 -89.7366 20.2285 -80.8994 13.7849 -71.6713 -52.8611 -37.7557 -16.8541 120.541 GPRESSAVG: 162400 -91.4938 23.6829 -79.447 13.3817 -75.638 -52.356 -39.3305 -14.4565 125.684 TIMING: 162400 CPU: 492.8, 0.00299348/step Wall: 492.8, 0.00299348/step, 0.280722 hours remaining, 209.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 162400 777.6257 2146.6105 1972.1317 112.7574 -206044.1293 17742.8186 118.2735 0.0000 33983.6080 -149190.3039 296.7873 -183173.9119 -149094.5905 297.4677 1.8541 29.9619 557317.0595 -13.6224 -13.8161 PRESSURE: 162440 -112.657 35.3346 52.4971 38.7722 7.39918 118.536 19.9704 9.11825 256.726 GPRESSURE: 162440 -144.246 -12.4068 18.2336 145.865 100.419 113.42 79.513 -4.51478 299.968 PRESSAVG: 162440 -199.697 39.1536 -27.0877 41.1648 106.457 121.06 -56.407 33.5633 64.6408 GPRESSAVG: 162440 -197.206 37.7969 -22.9704 50.3683 104.95 121.788 -58.8062 31.9422 64.2586 TIMING: 162440 CPU: 492.916, 0.00290493/step Wall: 492.916, 0.00290493/step, 0.272385 hours remaining, 209.648438 MB of memory in use. ENERGY: 162440 740.8242 2092.6523 1986.0992 116.6259 -206381.5068 17856.7946 111.7896 0.0000 34281.6294 -149195.0916 299.3900 -183476.7210 -149094.9644 297.8291 50.4897 85.3806 556532.1685 -9.5332 -9.3325 PRESSURE: 162480 -210.063 86.2409 -128.204 60.752 122.413 246.715 -113.897 86.4771 165.474 GPRESSURE: 162480 -205.513 127.063 -179.218 23.2031 188.891 271.665 -27.2262 57.3447 191.461 PRESSAVG: 162480 -76.9024 21.5159 -28.574 14.112 86.8574 161.844 -33.9585 24.7569 86.6076 GPRESSAVG: 162480 -85.3022 23.6015 -34.8316 7.3441 94.5381 159.463 -35.8542 22.0112 86.6349 TIMING: 162480 CPU: 493.032, 0.0029074/step Wall: 493.032, 0.0029074/step, 0.272585 hours remaining, 209.648438 MB of memory in use. ENERGY: 162480 733.0121 2123.2654 1982.2119 126.4581 -206532.5326 17930.6448 108.5946 0.0000 34359.1227 -149169.2230 300.0668 -183528.3457 -149075.8019 298.6624 25.9409 58.2796 556354.2922 32.1875 31.9570 PRESSURE: 162520 -96.593 51.7981 -135.241 -18.3844 -14.8545 23.6152 -140.828 -138.116 -169.036 GPRESSURE: 162520 -63.3913 127.199 -113.931 56.2064 -2.62682 81.6639 -145.788 -180.177 -120.789 PRESSAVG: 162520 55.3369 88.7838 -83.383 39.7064 59.0709 35.8478 -69.9321 -128.016 -45.1447 GPRESSAVG: 162520 63.5971 86.5575 -70.9686 46.0966 51.2439 35.454 -73.7997 -132.248 -45.252 TIMING: 162520 CPU: 493.149, 0.00291007/step Wall: 493.149, 0.00291007/step, 0.272803 hours remaining, 209.648438 MB of memory in use. ENERGY: 162520 748.3276 2092.8079 1975.0655 124.2588 -206146.7606 17727.2572 119.7880 0.0000 34214.7397 -149144.5160 298.8058 -183359.2556 -149046.7733 299.0687 -93.4945 -62.2692 556980.0664 23.0877 23.1963 PRESSURE: 162560 -166.411 -45.1623 29.6786 -140.823 -111.25 122.192 92.2155 44.3038 22.582 GPRESSURE: 162560 -131.682 7.07179 10.9035 -138.162 -42.8432 189.303 97.8 -33.7017 21.7368 PRESSAVG: 162560 -77.2463 69.8696 -48.1586 -29.1766 14.8568 111.697 -26.8224 -25.4327 102.058 GPRESSAVG: 162560 -76.0764 68.3629 -59.0166 -43.8387 11.6644 109.67 -20.9967 -19.8145 102.936 TIMING: 162560 CPU: 493.265, 0.002901/step Wall: 493.265, 0.002901/step, 0.271921 hours remaining, 209.648438 MB of memory in use. ENERGY: 162560 775.4014 2084.3885 2000.2575 126.8594 -206305.2984 17769.7880 114.7013 0.0000 34280.2314 -149153.6708 299.3778 -183433.9022 -149055.5170 300.1230 -85.0262 -50.9294 557074.6887 13.2228 12.8413 PRESSURE: 162600 -169.875 -25.7839 -141.78 -43.2011 190.431 119.633 -55.5762 275.524 86.9382 GPRESSURE: 162600 -135.378 -47.8319 -43.8394 -41.7436 204.528 32.0476 -107.441 238.759 124.23 PRESSAVG: 162600 -182.748 -51.5321 -29.702 -108.704 21.8649 15.3146 45.8632 64.8774 36.6842 GPRESSAVG: 162600 -188.111 -47.3649 -18.1651 -98.4355 28.7343 17.6389 40.4786 58.0284 34.9566 TIMING: 162600 CPU: 493.382, 0.00291953/step Wall: 493.382, 0.00291953/step, 0.273625 hours remaining, 209.648438 MB of memory in use. ENERGY: 162600 775.0040 2088.3054 2016.9795 115.3062 -206648.4924 17943.9365 117.0018 0.0000 34377.6669 -149214.2922 300.2287 -183591.9591 -149116.2254 299.5802 35.8312 64.4599 556357.4394 -41.3996 -41.4735 PRESSURE: 162640 -48.2925 103.636 -1.50098 112.284 -339.67 -184.229 60.5459 104.937 458.487 GPRESSURE: 162640 6.61021 145.039 -81.3609 53.7201 -354.906 -255.568 47.4472 236.504 534.867 PRESSAVG: 162640 -117.009 -43.6403 -61.6681 -40.614 -166.473 -56.7031 13.4391 176.183 259.22 GPRESSAVG: 162640 -114.02 -39.8667 -76.4304 -42.239 -172.026 -54.9503 19.3693 181.237 262.014 TIMING: 162640 CPU: 493.499, 0.00293082/step Wall: 493.499, 0.00293082/step, 0.27465 hours remaining, 209.648438 MB of memory in use. ENERGY: 162640 754.2815 2085.7662 1993.1766 125.5535 -206496.5258 17853.2079 117.2737 0.0000 34341.5529 -149225.7137 299.9133 -183567.2666 -149130.1649 299.0727 23.5080 62.1901 556352.1711 -8.0870 -8.0106 PRESSURE: 162680 -27.2181 97.4022 -102.484 82.3197 39.5862 -284.502 -13.5477 -42.0154 -111.358 GPRESSURE: 162680 77.5179 69.3058 -57.3288 49.1801 16.8093 -283.474 23.2018 -21.6392 -93.9973 PRESSAVG: 162680 -90.2409 174.063 -30.2214 179.554 1.30876 -182.381 42.2514 104.6 139.613 GPRESSAVG: 162680 -89.858 182.331 -25.7798 171.698 5.82839 -185.477 35.2597 100.782 134.679 TIMING: 162680 CPU: 493.617, 0.00295631/step Wall: 493.617, 0.00295631/step, 0.277007 hours remaining, 209.648438 MB of memory in use. ENERGY: 162680 732.6332 2168.4308 1988.6463 124.9429 -206356.2330 17741.5248 120.9687 0.0000 34235.4517 -149243.6346 298.9867 -183479.0863 -149155.8572 298.8974 -32.9967 0.1099 556790.9418 16.8938 16.8833 PRESSURE: 162720 106.179 179.277 -245.6 126.7 313.774 -121.206 -92.693 -28.7496 291.553 GPRESSURE: 162720 123.261 49.2028 -201.514 97.5792 304.583 -120.572 -134.189 3.97042 393.183 PRESSAVG: 162720 95.0632 88.6353 -105.969 46.6064 -2.31011 -190.659 8.46862 -22.0048 -7.81725 GPRESSAVG: 162720 92.527 68.0149 -103.12 60.651 -1.52989 -174.875 15.9864 -19.7892 -5.44119 TIMING: 162720 CPU: 493.735, 0.00293557/step Wall: 493.735, 0.00293557/step, 0.27503 hours remaining, 209.648438 MB of memory in use. ENERGY: 162720 728.6516 2127.0317 1997.6027 104.9055 -206822.4330 18233.6828 117.4735 0.0000 34285.9641 -149227.1211 299.4279 -183513.0853 -149127.1463 298.6956 237.1687 273.6758 556064.5977 28.3119 28.5186 PRESSURE: 162760 123.247 146.392 -18.4948 107.356 -227.95 54.8957 162.528 12.4383 -118.684 GPRESSURE: 162760 188.138 79.8005 -45.5641 153.845 -213.356 79.5039 202.207 28.153 -96.4081 PRESSAVG: 162760 -23.3755 129.626 -149.142 84.653 -79.4489 2.57023 29.6704 17.559 108.333 GPRESSAVG: 162760 -22.2046 141.814 -147.362 82.1188 -81.2588 -6.99782 24.0774 17.3154 108.694 TIMING: 162760 CPU: 493.852, 0.00294082/step Wall: 493.852, 0.00294082/step, 0.27549 hours remaining, 209.648438 MB of memory in use. ENERGY: 162760 750.4459 2104.7802 1985.3207 124.5399 -206834.8824 17958.6687 116.6788 0.0000 34550.9088 -149243.5395 301.7417 -183794.4483 -149137.3451 299.2046 -74.4621 -40.5420 556800.9205 1.8364 1.7437 PRESSURE: 162800 96.6743 93.33 -26.7968 35.6205 13.5125 182.005 62.9965 52.4701 175.509 GPRESSURE: 162800 89.5001 59.1852 -25.1192 1.65861 35.9415 180.015 48.2076 25.9541 260.203 PRESSAVG: 162800 -99.6756 67.9017 -119.502 16.9993 -5.50664 26.8337 20.7137 -78.0531 112.84 GPRESSAVG: 162800 -101.253 53.7643 -116.287 9.23959 -6.49077 29.8898 20.0963 -81.1312 115.374 TIMING: 162800 CPU: 493.969, 0.0029237/step Wall: 493.969, 0.0029237/step, 0.273853 hours remaining, 209.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 162800 711.5139 2084.7835 1988.0315 128.8612 -206523.4889 18009.9468 123.0917 0.0000 34204.2720 -149272.9884 298.7144 -183477.2603 -149180.0276 299.6961 95.2318 128.5481 556713.6840 2.5526 2.5434 PRESSURE: 162840 -88.8846 -26.114 0.696901 -103.6 -88.4748 85.2926 0.206265 84.7137 -240.207 GPRESSURE: 162840 -93.2101 14.2423 6.65071 -131.161 -45.9823 41.0265 16.1124 100.803 -191.967 PRESSAVG: 162840 61.132 144.325 25.0324 67.8263 -25.5845 53.8739 55.137 -20.2377 36.8339 GPRESSAVG: 162840 66.7836 157.495 19.5149 63.9845 -24.8406 41.8243 60.9107 -9.61498 31.2327 TIMING: 162840 CPU: 494.086, 0.00290915/step Wall: 494.086, 0.00290914/step, 0.272457 hours remaining, 209.648438 MB of memory in use. ENERGY: 162840 765.3451 2140.0887 2000.9129 103.6343 -206655.8308 17832.5399 128.3400 0.0000 34456.2387 -149228.7312 300.9149 -183684.9699 -149131.9877 299.8779 -139.1889 -110.3865 556619.5231 24.1271 24.3919 PRESSURE: 162880 -138.045 16.7468 -46.396 -13.2473 -92.6975 -2.05684 -46.7552 87.9731 41.8029 GPRESSURE: 162880 -52.6893 55.9834 -4.6905 -64.6797 -92.3647 -7.66137 -96.1707 0.348975 51.025 PRESSAVG: 162880 -38.2174 -17.9016 22.9489 -67.8975 -84.9727 -22.1356 22.5628 54.0121 13.967 GPRESSAVG: 162880 -40.1942 -18.041 16.1293 -64.426 -85.1497 -16.6939 19.2007 37.4154 15.8351 TIMING: 162880 CPU: 494.2, 0.00287043/step Wall: 494.2, 0.00287043/step, 0.2688 hours remaining, 209.648438 MB of memory in use. ENERGY: 162880 733.7186 2100.6483 1984.3000 115.8877 -206317.2646 17855.0587 120.4683 0.0000 34150.5575 -149256.6255 298.2453 -183407.1829 -149153.4844 298.9046 -62.9799 -31.3430 556386.4274 -36.4077 -36.5029 PRESSURE: 162920 -39.2699 117.575 -117.102 135.353 -137.396 -135.142 -35.1823 -63.96 -138.832 GPRESSURE: 162920 5.05869 133.827 -178.017 118.164 -140.744 -125.194 -9.23962 -75.0266 -95.516 PRESSAVG: 162920 20.9387 95.8796 -58.949 88.0016 -93.6476 -28.1364 -17.4676 45.796 125.222 GPRESSAVG: 162920 17.0813 98.1381 -66.4728 88.8368 -91.199 -29.9173 -11.7215 59.8661 128.111 TIMING: 162920 CPU: 494.316, 0.00288495/step Wall: 494.316, 0.00288495/step, 0.270128 hours remaining, 209.648438 MB of memory in use. ENERGY: 162920 707.3281 2101.4855 1991.5706 112.4643 -206363.0304 17840.8925 122.7092 0.0000 34246.9600 -149239.6203 299.0872 -183486.5803 -149137.3628 299.3056 -105.1658 -77.0672 556427.3098 17.5043 17.9977 PRESSURE: 162960 -301.387 -131.499 -197.252 -83.5308 -34.3637 -80.3882 -181.593 -44.1175 -252.991 GPRESSURE: 162960 -283.541 -85.2707 -183.91 -117.702 -0.242314 -123.658 -235.475 -64.3335 -218.275 PRESSAVG: 162960 -100.133 -22.0724 -148.605 11.7644 -52.9007 -50.6483 -83.503 -1.09235 36.4449 GPRESSAVG: 162960 -97.4575 -23.9196 -134.253 14.1719 -58.7773 -46.7061 -98.8447 -4.00488 38.6022 TIMING: 162960 CPU: 494.432, 0.00290456/step Wall: 494.432, 0.00290456/step, 0.271932 hours remaining, 209.648438 MB of memory in use. ENERGY: 162960 736.0069 2115.6333 2008.7679 117.0329 -206246.0279 17612.9663 118.0479 0.0000 34257.9500 -149279.6227 299.1832 -183537.5728 -149181.7065 299.2642 -196.2474 -167.3528 556049.5858 -38.8630 -39.2108 PRESSURE: 163000 119.493 -118.898 -127.41 -83.0187 -2.72387 48.364 -53.3081 140.569 -115.776 GPRESSURE: 163000 158.747 -103.418 -138.855 -136.301 76.7567 154.386 -41.3736 154.566 -138.804 PRESSAVG: 163000 -62.8551 -63.0406 -48.592 -20.4816 95.2841 9.41533 -11.0626 79.9173 16.3614 GPRESSAVG: 163000 -66.993 -61.3733 -52.0756 -22.6875 102.392 4.64858 -8.12797 81.7128 12.1978 TIMING: 163000 CPU: 494.55, 0.00295641/step Wall: 494.55, 0.0029564/step, 0.276752 hours remaining, 209.648438 MB of memory in use. ENERGY: 163000 700.4908 2134.0955 1994.1722 108.8612 -206373.7209 17710.6048 124.4189 0.0000 34335.7739 -149265.3037 299.8629 -183601.0776 -149169.9257 298.1764 0.3310 32.2333 555686.0087 16.2634 15.8655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 163000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 163000 WRITING COORDINATES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 163000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 163040 7.09179 -10.8105 46.706 -8.27958 30.1671 168.687 70.2116 153.17 -79.7446 GPRESSURE: 163040 15.8833 66.8543 61.985 -118.106 108.705 212.873 59.3202 106.905 -61.6562 PRESSAVG: 163040 21.5718 -98.4945 27.9133 -76.6398 50.3312 120.6 77.5726 173.529 37.7968 GPRESSAVG: 163040 22.7233 -94.1689 33.37 -74.7165 51.1153 129.628 74.0385 167.243 36.6246 TIMING: 163040 CPU: 494.842, 0.00728491/step Wall: 494.842, 0.0072849/step, 0.681867 hours remaining, 209.648438 MB of memory in use. ENERGY: 163040 703.1723 2098.4923 1990.3000 109.3737 -206184.5976 17793.9332 122.7193 0.0000 34118.8934 -149247.7134 297.9688 -183366.6068 -149145.5058 298.9081 -14.1619 20.9774 556190.0830 36.5666 36.8211 PRESSURE: 163080 178.135 -104.631 37.9759 -97.1165 34.9755 254.374 54.3358 124.549 21.1442 GPRESSURE: 163080 190.855 -110.077 81.6888 -79.1403 85.9628 239.386 46.2224 210.963 64.584 PRESSAVG: 163080 62.5636 -27.1061 -9.63345 -23.2338 -34.8022 174.661 10.2735 113.501 -123 GPRESSAVG: 163080 70.1495 -40.5633 -20.7772 -11.7288 -42.1797 170.445 18.1572 122.628 -122.551 TIMING: 163080 CPU: 494.958, 0.00290527/step Wall: 494.958, 0.00290527/step, 0.271901 hours remaining, 209.648438 MB of memory in use. ENERGY: 163080 770.8946 2083.9161 1973.8082 114.0430 -206345.3871 18063.1825 120.8515 0.0000 33937.1710 -149281.5203 296.3818 -183218.6912 -149182.0860 298.0293 78.0849 113.8007 556097.7252 -31.7461 -31.5271 PRESSURE: 163120 -38.3638 92.8493 148.076 114.703 -223.609 223.239 175.755 79.9944 239.663 GPRESSURE: 163120 42.7871 114.698 159.474 78.0266 -246.779 112.796 160.314 113.399 289.818 PRESSAVG: 163120 -71.5319 32.3581 21.9349 45.9807 58.2693 212.413 53.6511 52.6546 14.7391 GPRESSAVG: 163120 -75.5416 36.7776 24.9964 31.5153 60.1729 212.109 65.2642 48.3871 17.5186 TIMING: 163120 CPU: 495.073, 0.00288512/step Wall: 495.073, 0.00288512/step, 0.269983 hours remaining, 209.648438 MB of memory in use. ENERGY: 163120 738.3415 2139.0018 1969.6490 107.1177 -206400.6194 17744.7659 116.2508 0.0000 34244.6286 -149340.8642 299.0669 -183585.4928 -149244.3310 298.6061 -7.4367 28.6086 555202.9733 0.4922 0.7166 PRESSURE: 163160 -24.553 -57.4306 -28.4476 35.4602 -96.0319 -92.6999 -45.4657 -204.596 -55.537 GPRESSURE: 163160 -1.36782 33.0691 71.3208 20.5987 -66.9016 -30.7641 -87.3162 -236.94 9.37868 PRESSAVG: 163160 81.085 -35.948 152.173 18.6005 -149.899 -16.6094 149.784 -137.579 64.3663 GPRESSAVG: 163160 77.3521 -27.9702 160.164 19.9149 -150.98 -14.0553 126.485 -138.128 69.9649 TIMING: 163160 CPU: 495.189, 0.0028862/step Wall: 495.189, 0.0028862/step, 0.270052 hours remaining, 209.648438 MB of memory in use. ENERGY: 163160 755.7695 2118.0346 1988.8953 124.7117 -206327.7959 17722.9663 120.1297 0.0000 34164.5947 -149332.6942 298.3679 -183497.2889 -149240.2637 298.0636 -58.7073 -19.6303 555015.8526 -1.4825 -1.2210 PRESSURE: 163200 29.4191 32.3395 20.6713 94.0789 -195.958 20.3324 -54.3731 -100.855 67.278 GPRESSURE: 163200 68.8479 -30.6759 51.7818 35.5707 -151.645 21.2416 -108.521 -124.3 91.2188 PRESSAVG: 163200 116.025 35.6706 -17.6305 119.761 -125.173 -19.0319 -55.9069 -137.737 -11.3329 GPRESSAVG: 163200 119.146 33.8473 -20.4969 115.801 -123.898 -16.3134 -43.0088 -145.344 -16.429 TIMING: 163200 CPU: 495.304, 0.00288625/step Wall: 495.304, 0.00288625/step, 0.270025 hours remaining, 209.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 163200 753.2091 2110.7314 1970.8561 120.6641 -206405.3476 17747.3010 121.3742 0.0000 34336.9550 -149244.2567 299.8732 -183581.2117 -149141.5143 299.5013 -33.0868 2.8072 555344.2330 -6.8270 -7.0603 PRESSURE: 163240 70.2859 -14.7781 94.3902 23.2071 -123.879 -192.309 28.2558 -180.022 -68.3765 GPRESSURE: 163240 96.6003 56.9652 119.695 -50.4192 -82.7699 -288.676 16.9264 -129.991 -32.5174 PRESSAVG: 163240 121.253 -20.8461 11.7299 21.4378 -162.058 -88.2 -70.7961 -138.303 3.35352 GPRESSAVG: 163240 121.833 -18.4543 9.44075 22.7733 -157.873 -86.6386 -77.3854 -139.798 -2.39704 TIMING: 163240 CPU: 495.421, 0.00291257/step Wall: 495.421, 0.00291257/step, 0.272454 hours remaining, 209.648438 MB of memory in use. ENERGY: 163240 726.5959 2085.8201 1989.0151 122.2609 -206196.5263 17667.7703 113.1619 0.0000 34258.6886 -149233.2135 299.1896 -183491.9021 -149133.6330 298.5861 -40.6564 -6.2290 555017.2299 -12.4838 -12.8125 PRESSURE: 163280 16.1274 115.962 4.22519 155.308 -74.1694 -249.483 -61.8765 -74.4167 -117.256 GPRESSURE: 163280 19.2739 90.6314 14.8193 176.717 -14.2393 -183.894 -39.7042 -84.1094 -78.1868 PRESSAVG: 163280 32.3946 50.3582 17.3019 96.4968 -17.6441 -199.223 -44.7547 -92.2722 54.8998 GPRESSAVG: 163280 27.1461 35.5909 17.4461 110.882 -13.8044 -198.518 -42.9641 -96.4924 56.2963 TIMING: 163280 CPU: 495.538, 0.0029386/step Wall: 495.538, 0.0029386/step, 0.274857 hours remaining, 209.648438 MB of memory in use. ENERGY: 163280 731.8858 2073.2875 2001.0587 115.3153 -205910.7128 17429.2994 118.6675 0.0000 34282.0061 -149159.1925 299.3933 -183441.1986 -149057.7353 298.8574 -58.4327 -24.3841 554578.1819 23.2168 23.2127 PRESSURE: 163320 -207.049 58.3423 77.8527 97.7937 -118.351 1.81529 91.4502 109.696 -73.7697 GPRESSURE: 163320 -224.691 10.9285 -17.7054 180.838 -45.7261 -49.1422 31.921 185.698 -18.2644 PRESSAVG: 163320 -44.1518 55.254 -76.1737 96.6417 57.1862 -162.991 -108.984 -19.7185 -18.7564 GPRESSAVG: 163320 -40.349 53.5587 -68.8711 99.4004 53.9734 -165.4 -108.951 -7.43201 -18.3607 TIMING: 163320 CPU: 495.654, 0.00289961/step Wall: 495.654, 0.00289961/step, 0.271178 hours remaining, 209.648438 MB of memory in use. ENERGY: 163320 756.0638 2116.3776 1994.5555 99.8125 -206377.1379 17656.8659 116.8180 0.0000 34374.4542 -149262.1903 300.2007 -183636.6445 -149162.9200 300.6086 -133.0567 -96.2273 554311.1079 -1.9073 -1.5788 PRESSURE: 163360 -53.8103 183.292 -198.434 190.985 299.922 -34.7499 -166.765 -79.3297 -87.9007 GPRESSURE: 163360 14.6999 141.115 -143.326 170.979 340.074 -102.573 -162.137 4.13104 -98.2566 PRESSAVG: 163360 -70.6386 73.092 -91.0628 104.12 135.878 17.9496 -72.5537 62.1497 -86.9271 GPRESSAVG: 163360 -70.0676 76.703 -86.9258 89.1973 134.616 12.8884 -77.0464 65.9609 -85.8862 TIMING: 163360 CPU: 495.769, 0.00286887/step Wall: 495.769, 0.00286887/step, 0.268271 hours remaining, 209.648438 MB of memory in use. ENERGY: 163360 676.3246 2121.9554 1989.5348 126.5605 -206209.9928 17764.1277 114.6812 0.0000 34183.7710 -149233.0375 298.5354 -183416.8085 -149142.5487 299.4946 52.7368 85.5056 554967.1722 -7.2292 -7.1125 PRESSURE: 163400 -93.0286 101.898 -121.807 70.8908 -119.958 89.8522 -118.773 13.3613 -165.498 GPRESSURE: 163400 -75.8025 172.772 -91.0959 33.9979 -100.619 78.4371 -112.125 106.079 -90.5101 PRESSAVG: 163400 -56.0929 -7.72205 -37.7905 -16.4131 130.286 60.8942 -20.2019 -20.0231 -24.6675 GPRESSAVG: 163400 -57.3826 1.73605 -36.5639 -12.3263 124.761 69.8073 -15.1857 -28.4847 -19.7518 TIMING: 163400 CPU: 495.884, 0.00288878/step Wall: 495.884, 0.00288878/step, 0.270101 hours remaining, 209.648438 MB of memory in use. ENERGY: 163400 744.6385 2116.0362 2004.2956 125.9420 -206322.3283 17716.7246 122.9271 0.0000 34205.5557 -149286.2087 298.7256 -183491.7644 -149190.7315 298.3221 -126.1615 -88.9771 554970.6837 16.5085 15.8757 PRESSURE: 163440 -31.126 77.3001 -258.796 35.2684 1.2604 171.781 -287.576 66.7503 -111.953 GPRESSURE: 163440 23.2127 180.663 -192.012 -33.6406 -15.1813 221.212 -267.783 -30.4231 -65.8033 PRESSAVG: 163440 -58.4012 120.458 -142.694 88.6894 -105.652 206.855 -147.048 109.939 5.87364 GPRESSAVG: 163440 -61.5621 124.342 -144.18 77.0861 -101.847 187.382 -152.742 115.118 4.69045 TIMING: 163440 CPU: 496.001, 0.00292514/step Wall: 496.001, 0.00292514/step, 0.273468 hours remaining, 209.648438 MB of memory in use. ENERGY: 163440 710.7695 2112.2549 1994.1817 107.9989 -206480.9939 17822.8452 121.8257 0.0000 34292.1725 -149318.9457 299.4821 -183611.1181 -149217.1464 298.8742 -47.2728 -19.2573 555199.1572 -52.7266 -52.9061 PRESSURE: 163480 -58.8575 -44.8881 67.2607 -83.2396 -75.7285 126.605 33.0862 19.3809 258.255 GPRESSURE: 163480 35.5845 -32.6492 159.731 -134.969 -46.1246 90.7491 -62.8908 -107.561 241.933 PRESSAVG: 163480 -41.6672 10.1397 -90.164 -34.8672 13.2799 75.1018 -115.189 -33.8116 -36.1182 GPRESSAVG: 163480 -37.9294 5.66319 -99.914 -26.431 14.2253 81.5329 -95.7533 -39.4859 -41.6662 TIMING: 163480 CPU: 496.117, 0.00290206/step Wall: 496.117, 0.00290206/step, 0.271278 hours remaining, 209.648438 MB of memory in use. ENERGY: 163480 706.8534 2112.0618 1984.6764 115.8503 -206543.4801 17847.8045 111.1934 0.0000 34366.1613 -149298.8790 300.1282 -183665.0404 -149213.3816 299.6259 41.2231 77.1311 555558.5976 -21.5018 -21.7901 PRESSURE: 163520 -59.0476 -12.3123 69.2197 -47.0317 279.415 295.062 37.036 215.864 -149.484 GPRESSURE: 163520 -32.975 -4.02927 51.6219 -38.2786 274.52 316.857 23.9008 132.642 -74.996 PRESSAVG: 163520 -166.194 -12.9655 4.38308 -44.04 4.36319 165.964 -21.9833 62.8303 212.141 GPRESSAVG: 163520 -164.995 -17.9792 1.481 -40.6915 5.42262 168.741 -21.1548 62.2699 210.38 TIMING: 163520 CPU: 496.234, 0.00291715/step Wall: 496.234, 0.00291715/step, 0.272657 hours remaining, 209.648438 MB of memory in use. ENERGY: 163520 709.2451 2107.9438 1989.9822 108.8429 -206483.6237 18050.5186 117.0143 0.0000 34050.2087 -149349.8681 297.3689 -183400.0768 -149257.5315 298.9198 23.6277 55.5162 556539.1534 16.7701 16.9359 PRESSURE: 163560 -107.727 -175.799 -83.7801 -193.588 127.902 62.304 -152.187 85.4083 -231.647 GPRESSURE: 163560 -111.796 -254.664 -93.4089 -175.67 220.813 57.3311 -114.54 60.6536 -225.713 PRESSAVG: 163560 47.8897 -118.677 -74.7582 -157.005 45.2943 101.342 -130.03 72.7 -108.715 GPRESSAVG: 163560 47.1008 -119.848 -68.3357 -166.452 42.072 94.9659 -139.041 80.3735 -103.209 TIMING: 163560 CPU: 496.35, 0.00290669/step Wall: 496.35, 0.00290669/step, 0.271647 hours remaining, 209.648438 MB of memory in use. ENERGY: 163560 756.6152 2119.3109 1976.9907 100.6854 -206402.6704 18041.3956 120.7117 0.0000 34040.5060 -149246.4548 297.2842 -183286.9608 -149149.9089 298.1978 -70.4905 -38.8989 556970.3499 -5.1771 -4.6788 PRESSURE: 163600 137.73 -157.066 172.618 -98.0447 -282.923 -92.7157 189.878 109.227 -501.139 GPRESSURE: 163600 177.591 -177.557 130.651 -193.915 -264.899 -134.015 209.873 106.656 -463.21 PRESSAVG: 163600 116.662 -78.5974 -21.9935 -57.2778 90.2393 -32.4993 -53.1557 102.097 -91.3358 GPRESSAVG: 163600 112.676 -81.9299 -25.6605 -45.7899 93.5911 -30.6992 -56.4473 94.4271 -90.3748 TIMING: 163600 CPU: 496.466, 0.00288837/step Wall: 496.466, 0.00288837/step, 0.269902 hours remaining, 209.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 163600 715.6299 2100.2637 1982.7847 118.1709 -206106.4882 17692.2471 120.4437 0.0000 34197.6329 -149179.3152 298.6564 -183376.9482 -149082.8183 299.1101 -215.4438 -183.5060 557938.7369 38.5217 38.6308 PRESSURE: 163640 -247.487 40.574 -287.296 118.645 -240.098 -109.905 -181.553 92.8221 -202.792 GPRESSURE: 163640 -225.435 1.52261 -342.794 160.5 -191.889 -95.3129 -129.524 58.4794 -170.854 PRESSAVG: 163640 150.4 -90.8799 -114.999 -9.97092 -41.3432 -110.758 -55.5382 101.379 -130.601 GPRESSAVG: 163640 150.525 -78.6473 -111.47 -19.4903 -38.9443 -113.729 -55.0045 99.2666 -133.384 TIMING: 163640 CPU: 496.585, 0.0029674/step Wall: 496.585, 0.0029674/step, 0.277254 hours remaining, 209.648438 MB of memory in use. ENERGY: 163640 732.0322 2054.2853 1993.2948 117.4647 -206188.1754 17748.0692 116.5741 0.0000 34242.4561 -149183.9991 299.0479 -183426.4552 -149086.4871 299.6595 -230.1256 -196.0593 557381.4414 -7.1815 -7.2678 PRESSURE: 163680 -215.151 -98.0031 -169.316 -75.6013 -1.45032 -174.803 -54.9965 -40.144 -119.812 GPRESSURE: 163680 -144.889 -157.923 -177.566 -44.6037 10.8842 -165.203 -140.112 -26.9599 -101.611 PRESSAVG: 163680 -131.751 6.70297 -87.1914 59.9074 90.0509 -140.055 46.4371 40.8332 83.0588 GPRESSAVG: 163680 -127.808 5.31508 -93.3261 72.3672 85.6462 -140.85 56.614 38.7771 83.0895 TIMING: 163680 CPU: 496.703, 0.00295119/step Wall: 496.703, 0.00295119/step, 0.275707 hours remaining, 209.648438 MB of memory in use. ENERGY: 163680 697.0682 2099.0157 1990.0548 111.6510 -205954.2300 17606.1607 117.4274 0.0000 34138.7035 -149194.1486 298.1418 -183332.8522 -149095.5097 299.1126 -112.1379 -78.5387 557748.4897 13.7862 13.6424 PRESSURE: 163720 -39.4111 -11.5137 -267.88 -30.7056 -98.917 37.602 -126.22 144.827 -90.3012 GPRESSURE: 163720 -21.8019 -61.0468 -241.939 5.80969 -66.5281 74.2981 -156.99 137.873 -41.9683 PRESSAVG: 163720 -70.5284 -21.098 -185.832 -18.6238 -20.0428 50.5071 -61.6136 155.224 57.2981 GPRESSAVG: 163720 -73.8058 -33.5578 -182.921 -17.7034 -19.5735 48.5123 -65.8249 160.329 60.4068 TIMING: 163720 CPU: 496.818, 0.00287216/step Wall: 496.818, 0.00287216/step, 0.268291 hours remaining, 209.648438 MB of memory in use. ENERGY: 163720 741.6967 2059.9609 1979.3499 113.1943 -206119.3101 17762.0735 114.3869 0.0000 34147.2768 -149201.3712 298.2167 -183348.6480 -149100.4468 298.1655 -76.2098 -43.4328 556971.3511 -11.0911 -10.9908 PRESSURE: 163760 -143.7 85.9092 40.3671 17.4278 -136.316 156.248 78.956 130.57 -73.7394 GPRESSURE: 163760 -182.207 84.7386 131.232 82.3894 -30.5722 212.143 2.07055 98.0944 -38.0401 PRESSAVG: 163760 71.2035 130.388 -178.179 77.713 -12.8204 -28.154 -81.4693 17.7997 1.8499 GPRESSAVG: 163760 73.0994 139.586 -163.942 72.6298 -16.8512 -17.811 -89.0266 16.7517 3.11616 TIMING: 163760 CPU: 496.933, 0.00288686/step Wall: 496.933, 0.00288686/step, 0.269633 hours remaining, 209.648438 MB of memory in use. ENERGY: 163760 729.1514 2074.7295 1996.7514 113.5683 -206251.8681 17717.7812 121.8399 0.0000 34267.1546 -149230.8919 299.2636 -183498.0464 -149144.1065 299.0587 -117.9185 -83.6066 557103.8115 20.0777 19.7881 PRESSURE: 163800 220.593 -9.04514 -167.544 -60.1591 195.709 26.6132 -183.42 -106.691 102.339 GPRESSURE: 163800 309.109 17.331 -158.865 -122.917 215.858 19.2981 -138.216 -178.372 76.4836 PRESSAVG: 163800 85.9706 10.6024 -51.6869 -39.969 -98.6048 90.9012 -37.1214 11.2063 123.777 GPRESSAVG: 163800 86.59 17.268 -50.672 -43.0106 -93.7525 79.5351 -41.9192 10.3784 117.205 TIMING: 163800 CPU: 497.049, 0.00288646/step Wall: 497.049, 0.00288646/step, 0.269563 hours remaining, 209.648438 MB of memory in use. ENERGY: 163800 754.9074 2076.5948 1985.6222 116.8166 -206787.0601 18147.4693 120.7866 0.0000 34290.7399 -149294.1232 299.4696 -183584.8631 -149197.5005 299.0282 172.8805 200.4834 556325.0192 37.0477 36.6808 PRESSURE: 163840 132.651 247.613 -1.74408 151.507 55.9616 -23.3816 -30.9749 -193.935 -96.7098 GPRESSURE: 163840 138.887 241.9 79.3734 73.5165 121.019 -0.591542 -14.4445 -226.871 -59.7804 PRESSAVG: 163840 129.429 108.653 -2.49182 37.5098 -69.0559 83.0995 -13.883 -75.1959 25.4096 GPRESSAVG: 163840 131.01 101.815 -15.5999 29.6748 -72.6425 91.9049 -2.35653 -72.319 28.2211 TIMING: 163840 CPU: 497.165, 0.00292199/step Wall: 497.165, 0.00292199/step, 0.272849 hours remaining, 209.648438 MB of memory in use. ENERGY: 163840 757.9002 2038.9690 1973.7811 118.1545 -206819.5699 18073.9775 121.8039 0.0000 34419.6317 -149315.3519 300.5952 -183734.9836 -149223.5991 299.2437 30.6343 66.7085 556802.3505 28.5942 28.8627 PRESSURE: 163880 -242.459 210.63 -41.3089 55.2141 -120.694 150.813 -111.783 -7.68317 -153.637 GPRESSURE: 163880 -217.924 218.334 39.4328 65.2113 -37.4131 142.631 -110.196 -62.0381 -162.96 PRESSAVG: 163880 93.9752 113.504 58.8421 -21.2928 -47.9665 86.4598 1.61537 -80.1333 -153.598 GPRESSAVG: 163880 90.7848 110.998 66.1206 -10.1107 -46.4561 80.1574 1.15382 -76.7238 -151.465 TIMING: 163880 CPU: 497.282, 0.00291608/step Wall: 497.282, 0.00291608/step, 0.272265 hours remaining, 209.648438 MB of memory in use. ENERGY: 163880 710.0538 2083.4613 1966.1715 117.4831 -206198.1966 17682.8729 121.1634 0.0000 34179.0146 -149337.9762 298.4938 -183516.9907 -149249.0097 299.3223 -172.2633 -139.4323 558336.0059 -35.8633 -35.7121 PRESSURE: 163920 -285.721 283.782 117.822 99.2928 82.382 -175.662 -51.8715 -203.874 -575.673 GPRESSURE: 163920 -295.262 283.139 68.8285 38.8928 99.4877 -132.059 -29.6005 -322.913 -486.481 PRESSAVG: 163920 -70.0546 242.874 163.048 71.7515 179.546 5.79951 34.6154 -84.3941 -132.242 GPRESSAVG: 163920 -72.9044 235.959 152.982 71.1947 182.222 9.14814 30.158 -89.4582 -132.432 TIMING: 163920 CPU: 497.399, 0.00292432/step Wall: 497.399, 0.00292432/step, 0.273002 hours remaining, 209.648438 MB of memory in use. ENERGY: 163920 768.1527 2102.7820 1974.6772 103.3786 -206115.2926 17615.6552 130.5031 0.0000 34098.0270 -149322.1166 297.7866 -183420.1437 -149225.1232 299.0470 -259.6708 -227.4185 558250.6815 -7.5835 -7.7050 PRESSURE: 163960 -496.904 55.9123 95.2051 -48.6863 220.024 241.401 -23.8009 212.003 -168.831 GPRESSURE: 163960 -421.405 82.9228 141.061 -1.2724 224.58 311.335 41.582 177.781 -138.877 PRESSAVG: 163960 -202.574 116.355 32.0405 -30.6054 275.591 23.1541 -106.213 -8.4015 -109.24 GPRESSAVG: 163960 -193.44 130.269 35.3299 -35.2515 269.793 33.6942 -96.5846 -15.7299 -113.265 TIMING: 163960 CPU: 497.515, 0.00290972/step Wall: 497.515, 0.00290972/step, 0.271606 hours remaining, 209.648438 MB of memory in use. ENERGY: 163960 723.5629 2163.5962 1978.9315 109.5713 -206149.5750 17829.9743 134.9922 0.0000 33991.3819 -149217.5646 296.8552 -183208.9466 -149123.2363 298.6782 -148.5700 -111.9009 558061.8974 -12.0741 -12.3039 PRESSURE: 164000 -69.0394 -10.0781 -234.275 -22.8133 -19.961 -80.0162 -278.402 -150.179 -500.172 GPRESSURE: 164000 24.0447 -4.25198 -295.96 -3.77089 -39.83 12.7382 -163.179 -181.914 -471.853 PRESSAVG: 164000 75.3402 92.3174 51.6283 27.7178 178.724 -41.2149 -29.3427 -97.2559 -188.051 GPRESSAVG: 164000 73.1918 78.6353 58.1891 36.3259 178.162 -54.0757 -43.4418 -95.5761 -185.249 TIMING: 164000 CPU: 497.632, 0.0029047/step Wall: 497.632, 0.0029047/step, 0.271105 hours remaining, 209.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 164000 732.1763 2044.7996 1970.4055 117.0721 -206164.3793 17878.4572 117.4860 0.0000 34136.2274 -149167.7552 298.1202 -183303.9826 -149073.7405 299.3160 -196.3907 -162.5460 558674.0196 22.0043 22.0349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 164000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 164000 WRITING COORDINATES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 164000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 164040 111.126 -5.93917 100.388 9.89308 -210.356 117.198 49.7159 41.9029 -373.205 GPRESSURE: 164040 152.289 23.7165 28.3799 13.0737 -167.874 61.2901 191.079 74.85 -364.866 PRESSAVG: 164040 127.275 -1.4635 -98.3205 9.13785 64.046 -42.4397 -142.519 -116.4 -214.689 GPRESSAVG: 164040 130.772 10.8921 -106.928 1.36078 67.4938 -37.6852 -124.883 -112.654 -222.759 TIMING: 164040 CPU: 497.78, 0.00369965/step Wall: 497.78, 0.00369965/step, 0.34526 hours remaining, 209.648438 MB of memory in use. ENERGY: 164040 764.2680 2059.9278 1985.6705 112.9321 -206372.6768 17771.6257 119.8579 0.0000 34391.9552 -149166.4397 300.3535 -183558.3949 -149069.7159 298.9469 -157.4783 -126.8170 558388.1572 -7.7894 -8.1644 PRESSURE: 164080 -58.049 -144.327 -64.3726 -77.2092 -61.9754 -6.68302 -9.96963 -9.38859 -97.3075 GPRESSURE: 164080 -17.9207 -225.431 9.10795 -66.4657 -28.6796 -5.30912 -95.2448 -8.53715 -76.9793 PRESSAVG: 164080 12.0338 -110.03 -32.0007 -72.9529 62.6872 2.14503 -28.3386 -44.7623 -21.6489 GPRESSAVG: 164080 6.65557 -119.229 -16.9491 -63.8328 57.7571 12.0033 -39.4053 -51.2725 -11.3932 TIMING: 164080 CPU: 497.895, 0.00288643/step Wall: 497.895, 0.00288643/step, 0.269336 hours remaining, 209.648438 MB of memory in use. ENERGY: 164080 704.1582 2123.0550 1983.5978 121.1678 -205912.5186 17724.2096 123.0312 0.0000 33944.0588 -149189.2403 296.4419 -183133.2990 -149100.5791 298.8521 -72.4440 -41.1932 558669.7610 17.6907 17.6732 PRESSURE: 164120 -149.375 -33.3473 -28.5907 26.3771 -113.637 -7.73014 -26.3705 57.7603 159.034 GPRESSURE: 164120 -117.061 -21.5773 -97.0351 16.4246 -98.5079 -59.1762 27.8246 84.6487 214.018 PRESSAVG: 164120 46.2487 11.8804 -20.3151 82.2917 24.9974 -65.4372 11.81 -24.152 -25.0366 GPRESSAVG: 164120 53.0869 17.8245 -30.484 84.5522 27.3056 -73.6954 17.2245 -10.3425 -32.7608 TIMING: 164120 CPU: 498.013, 0.00295435/step Wall: 498.013, 0.00295435/step, 0.275641 hours remaining, 209.648438 MB of memory in use. ENERGY: 164120 703.0107 2099.4844 1984.2841 109.8414 -206090.0844 17690.4545 115.5316 0.0000 34178.0095 -149209.4682 298.4851 -183387.4777 -149111.9185 298.1457 -34.6595 -0.5168 557924.4170 15.4031 15.8772 PRESSURE: 164160 134.402 83.1141 -219.153 47.8765 -2.49454 182.458 -275.79 293.928 111.423 GPRESSURE: 164160 155.614 102.953 -168.151 -17.4345 22.5239 179.584 -344.192 278.923 172.089 PRESSAVG: 164160 -2.0643 -3.34147 -153.15 7.86969 -95.3797 21.3247 -178.157 102.709 93.6342 GPRESSAVG: 164160 -9.61114 -4.2384 -154.372 0.71405 -92.7857 21.6539 -180.374 102.247 99.139 TIMING: 164160 CPU: 498.129, 0.00290628/step Wall: 498.129, 0.00290628/step, 0.271124 hours remaining, 209.648438 MB of memory in use. ENERGY: 164160 752.3955 2114.1924 1977.9062 120.1639 -206320.9494 17891.7712 113.4682 0.0000 34122.7259 -149228.3261 298.0023 -183351.0520 -149129.4903 298.4562 81.1102 116.7424 556961.5940 -1.2699 -1.0859 PRESSURE: 164200 -165.142 38.1649 -80.6728 -47.7431 -374.788 96.5058 -168.817 129.679 -41.1235 GPRESSURE: 164200 -131.413 56.8624 -14.3909 -71.7558 -324.123 18.3934 -156.578 149.563 -27.8946 PRESSAVG: 164200 -19.4706 59.9278 -19.3702 1.26697 -29.2988 31.3179 -112.067 119.561 73.0298 GPRESSAVG: 164200 -20.1116 58.0024 -17.8587 0.584173 -33.033 19.9353 -110.783 119.889 77.8574 TIMING: 164200 CPU: 498.249, 0.00299753/step Wall: 498.249, 0.00299754/step, 0.279604 hours remaining, 209.648438 MB of memory in use. ENERGY: 164200 697.5289 2097.8652 1968.2216 133.6343 -205964.3788 17535.7143 110.6377 0.0000 34259.5714 -149161.2053 299.1974 -183420.7767 -149069.5024 298.8602 -193.6844 -161.1435 558704.9958 8.0868 8.2376 PRESSURE: 164240 62.6293 310.427 -56.2519 193.518 28.8339 95.6716 -93.8703 73.3912 -106.655 GPRESSURE: 164240 52.8065 250.302 18.1848 113.912 73.3171 12.4169 -33.1683 91.1717 -39.0641 PRESSAVG: 164240 -81.057 33.9396 -22.435 -78.9638 30.8323 11.2088 -85.9976 9.92344 18.4014 GPRESSAVG: 164240 -83.0061 36.9715 -18.4977 -74.3515 32.6881 21.7639 -90.0059 -3.18859 18.707 TIMING: 164240 CPU: 498.365, 0.00289815/step Wall: 498.365, 0.00289815/step, 0.2703 hours remaining, 209.648438 MB of memory in use. ENERGY: 164240 744.6042 2142.6328 1966.3351 111.9681 -206164.1055 17839.4856 107.1480 0.0000 34206.3404 -149045.5913 298.7325 -183251.9317 -148954.3522 298.7611 -5.0638 29.0198 558144.3870 -10.6078 -10.5370 PRESSURE: 164280 -34.5317 22.5562 -106.266 -45.8416 172.203 102.578 -162.323 113.414 -19.9904 GPRESSURE: 164280 46.1684 20.2391 -137.63 4.20945 186.653 132.688 -87.9462 110.442 -5.37259 PRESSAVG: 164280 -122.701 114.152 -116.817 20.7646 75.3989 11.0434 -156.096 14.3079 10.3846 GPRESSAVG: 164280 -119.341 117.062 -122.837 17.7128 73.2587 4.60615 -152.55 19.2716 10.1533 TIMING: 164280 CPU: 498.482, 0.00291845/step Wall: 498.482, 0.00291845/step, 0.272161 hours remaining, 209.648438 MB of memory in use. ENERGY: 164280 747.6393 2077.2146 1974.2070 117.9109 -206503.6032 18128.5398 120.7805 0.0000 34310.6866 -149026.6245 299.6438 -183337.3111 -148931.0698 299.6264 39.2269 75.8164 558523.0595 -12.3059 -11.9764 LDB: ============= START OF LOAD BALANCING ============== 501.892 LDB: ============== END OF LOAD BALANCING =============== 501.892 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 501.894 PRESSURE: 164320 252.626 100.871 14.2067 40.6569 431.317 -23.8169 -28.4126 -5.2302 -35.4223 GPRESSURE: 164320 300.251 148.691 59.1605 -32.3435 458.316 -26.2629 57.5902 -72.0295 -17.8224 PRESSAVG: 164320 17.0162 77.4785 70.2902 6.10776 137.047 -4.37546 11.8483 17.3095 -177.947 GPRESSAVG: 164320 16.2318 76.6919 73.8684 9.81965 137.633 2.83418 7.58252 12.3669 -176.158 TIMING: 164320 CPU: 498.6, 0.0029561/step Wall: 498.6, 0.0029561/step, 0.27564 hours remaining, 206.738281 MB of memory in use. ENERGY: 164320 706.5526 2036.2979 2022.1366 117.5177 -206482.2866 18150.5382 119.0344 0.0000 34310.2212 -149019.9880 299.6397 -183330.2092 -148928.6352 299.5739 216.1736 246.9149 557940.8346 -7.9614 -7.4311 PRESSURE: 164360 153.667 88.5286 -5.69967 65.5697 37.8537 -90.1454 -99.3867 -174.739 -155.645 GPRESSURE: 164360 136.374 64.1151 -35.0284 139.91 121.984 -21.3433 -159.427 -188.295 -125.8 PRESSAVG: 164360 -69.2266 28.7243 35.3131 -20.5971 145.622 -81.4924 -23.8468 -103.399 -83.8471 GPRESSAVG: 164360 -68.1108 32.0506 37.8057 -25.3823 146.873 -74.2738 -22.7753 -105.228 -85.6876 TIMING: 164360 CPU: 498.717, 0.00291625/step Wall: 498.717, 0.00291625/step, 0.271891 hours remaining, 206.941406 MB of memory in use. ENERGY: 164360 727.0793 2045.6883 2004.2207 112.5039 -206273.7408 17923.9811 120.2640 0.0000 34360.4502 -148979.5533 300.0784 -183340.0035 -148885.7258 299.8689 11.9584 44.1860 557534.8607 -2.4839 -2.3086 LDB: ============= START OF LOAD BALANCING ============== 502.184 LDB: Largest compute 4820 load 0.029160 is 24.8% of average load 0.117581 LDB: Average compute 0.001719 is 1.5% of average load 0.117581 LDB: TIME 502.186 LOAD: AVG 0.117581 MAX 0.160706 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.941 MB LDB: TIME 502.187 LOAD: AVG 0.117581 MAX 0.160706 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.941 MB LDB: TIME 502.187 LOAD: AVG 0.117581 MAX 0.160706 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.941 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 502.188 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 502.193 PRESSURE: 164400 -289.067 -75.9889 3.52267 -27.9255 -104.155 -205.542 -36.7479 -206.798 -508.559 GPRESSURE: 164400 -211.456 -26.8498 59.753 -61.9033 -141.4 -243.303 -84.4458 -79.776 -452.859 PRESSAVG: 164400 85.8459 -52.7853 90.475 -26.0832 111.664 -5.36434 11.344 -61.8937 -300.794 GPRESSAVG: 164400 90.1419 -60.4172 85.1778 -21.2779 111.425 -17.2462 14.0533 -48.4338 -304.612 TIMING: 164400 CPU: 498.842, 0.00311487/step Wall: 498.842, 0.00311487/step, 0.290375 hours remaining, 205.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 164400 745.9456 2126.2131 1990.9071 111.9917 -205947.3518 17600.0799 128.0030 0.0000 34256.2617 -148987.9498 299.1685 -183244.2114 -148889.6143 300.3116 -300.5936 -268.5718 558215.9253 -34.4281 -34.3486 PRESSURE: 164440 75.3846 -96.8429 57.3551 28.0534 -144.949 -98.5132 143.622 -13.9802 -365.445 GPRESSURE: 164440 104.805 -92.0841 -7.89186 -10.2328 -115.222 6.81638 131.434 -29.4374 -326.74 PRESSAVG: 164440 -41.5919 -8.11941 53.9296 74.8811 139.423 -83.8085 73.0715 -46.0006 -219.276 GPRESSAVG: 164440 -43.5129 -7.67235 59.313 72.2001 136.74 -76.1914 70.7697 -56.398 -214.609 TIMING: 164440 CPU: 498.957, 0.00289192/step Wall: 498.957, 0.00289192/step, 0.269559 hours remaining, 205.792969 MB of memory in use. ENERGY: 164440 697.7951 2100.6923 1995.4588 107.0986 -206152.3752 17839.8638 126.7196 0.0000 34286.9661 -148997.7809 299.4366 -183284.7470 -148897.3467 298.8165 -145.0032 -112.3858 557451.0952 -40.4817 -40.4605 PRESSURE: 164480 -300.626 -187.809 4.70213 -84.7098 -142.774 -222.415 63.8688 -55.4407 -381.12 GPRESSURE: 164480 -269.681 -157.488 -58.7735 -22.6741 -134.613 -208.342 121.215 -68.7987 -322.631 PRESSAVG: 164480 -13.4413 -128.672 129.781 -4.83864 140.458 -58.31 223.79 86.9643 -127.406 GPRESSAVG: 164480 -12.1111 -135.217 135.882 2.99984 143.722 -70.1499 227.393 93.0793 -131.367 TIMING: 164480 CPU: 499.073, 0.00289007/step Wall: 499.073, 0.00289007/step, 0.269355 hours remaining, 205.792969 MB of memory in use. ENERGY: 164480 739.4207 2110.9480 1967.2418 115.0186 -205957.1817 17559.7012 113.8877 0.0000 34342.3971 -149008.5667 299.9207 -183350.9638 -148911.2322 300.0385 -274.8401 -242.3083 556922.5946 -0.1296 0.0814 PRESSURE: 164520 -147.902 -119.612 63.8404 -32.8186 68.1097 -29.8277 147.706 37.443 237.162 GPRESSURE: 164520 -94.98 -86.5542 37.5838 3.38768 62.8901 -5.20502 81.7226 63.9761 273.257 PRESSAVG: 164520 -127.74 -97.1479 9.43968 -11.0207 38.3411 -73.514 82.6143 44.5721 -53.8402 GPRESSAVG: 164520 -128.345 -95.2502 5.75528 -18.2073 39.0957 -62.051 70.347 37.4759 -51.3882 TIMING: 164520 CPU: 499.189, 0.00290144/step Wall: 499.189, 0.00290144/step, 0.270382 hours remaining, 205.792969 MB of memory in use. ENERGY: 164520 728.4424 2078.7012 1995.1379 116.2952 -206482.6050 17914.3971 114.8426 0.0000 34485.1586 -149049.6301 301.1675 -183534.7887 -148950.7075 300.7554 52.4568 80.3890 555197.3506 -47.7464 -46.8792 PRESSURE: 164560 -119.135 -34.8937 -85.5707 25.4452 186.037 121.521 -5.25389 127.355 -30.7011 GPRESSURE: 164560 -84.3935 -106.294 -74.0966 78.996 198.936 31.4182 -76.7172 152.562 18.5517 PRESSAVG: 164560 -82.9168 -28.0696 -9.59929 40.3684 -47.986 14.8814 58.1187 59.4594 224.492 GPRESSAVG: 164560 -81.9156 -30.4179 -8.86954 42.4643 -51.9905 3.89973 63.9189 68.1948 228.889 TIMING: 164560 CPU: 499.305, 0.00289936/step Wall: 499.305, 0.00289935/step, 0.270155 hours remaining, 205.792969 MB of memory in use. ENERGY: 164560 785.2553 2098.8277 1999.5359 103.9073 -206319.2893 17925.5667 120.9452 0.0000 34213.3428 -149071.9085 298.7936 -183285.2513 -148975.0659 300.6112 12.0668 44.3646 555847.4023 31.1965 31.6609 PRESSURE: 164600 42.0673 5.68684 71.1689 -2.37834 -199.807 -88.2478 135.616 -181.307 -9.02732 GPRESSURE: 164600 74.4245 17.7716 -19.0283 80.029 -194.214 -61.6427 126.287 -142.243 52.2848 PRESSAVG: 164600 -52.5178 -27.4594 -47.257 1.6811 67.144 40.1257 33.6008 -18.6552 28.3404 GPRESSAVG: 164600 -55.4949 -28.2126 -50.778 2.34824 76.5863 53.7985 43.0803 -24.1659 21.7578 TIMING: 164600 CPU: 499.42, 0.00288179/step Wall: 499.42, 0.0028818/step, 0.268487 hours remaining, 205.792969 MB of memory in use. ENERGY: 164600 742.5910 2063.7155 1987.6176 100.7223 -205985.8209 17707.5347 112.1020 0.0000 34214.7006 -149056.8373 298.8055 -183271.5379 -148965.2145 298.8849 -55.5891 -22.5014 556797.4987 14.3222 14.2831 PRESSURE: 164640 5.16275 41.4713 -68.4908 -18.8724 -126.814 -178.955 -84.099 -152.902 -306.448 GPRESSURE: 164640 51.4607 58.2529 -1.61838 90.8997 -131.322 -177.508 -76.6868 -152.534 -242.755 PRESSAVG: 164640 41.9425 8.65936 -127.844 -37.5265 19.9723 -66.7862 -87.8216 -103.741 -85.4506 GPRESSAVG: 164640 40.3091 14.5436 -135.456 -34.5214 15.4536 -70.1233 -85.2719 -100.969 -80.488 TIMING: 164640 CPU: 499.537, 0.00291083/step Wall: 499.537, 0.00291083/step, 0.27116 hours remaining, 205.792969 MB of memory in use. ENERGY: 164640 726.7294 2074.8956 1997.6245 110.6417 -206131.3326 17637.0067 119.3787 0.0000 34349.3577 -149115.6983 299.9815 -183465.0560 -149021.4564 299.7563 -142.7000 -107.5389 556705.8792 -7.8453 -8.2418 PRESSURE: 164680 -55.6187 8.19694 20.4652 -90.3666 -91.4483 -116.127 -60.4458 -19.6114 213.993 GPRESSURE: 164680 -37.818 -10.2781 68.9623 -87.6403 -49.754 -92.9391 -106.365 -9.58712 239.019 PRESSAVG: 164680 -53.0424 51.3189 54.5142 -32.1595 -11.3856 -101.356 -4.54701 -29.5 149.852 GPRESSAVG: 164680 -52.351 44.5768 60.0627 -33.2498 -11.7088 -99.4393 -5.16594 -25.5697 149.507 TIMING: 164680 CPU: 499.653, 0.00291496/step Wall: 499.653, 0.00291496/step, 0.271512 hours remaining, 205.792969 MB of memory in use. ENERGY: 164680 750.0904 2088.2436 1990.9805 113.4830 -206319.0941 17741.6163 115.6883 0.0000 34393.3128 -149125.6791 300.3654 -183518.9920 -149032.0179 299.6109 22.3085 50.4824 555215.6999 28.4745 28.4824 PRESSURE: 164720 -201.994 60.6862 163.263 -17.3155 183.546 46.6158 61.6286 140.179 -312.125 GPRESSURE: 164720 -151.818 64.2459 175.959 22.7849 193.247 45.3262 25.3305 111.721 -259.321 PRESSAVG: 164720 -92.4525 140.939 145.973 44.9649 109.158 -9.54125 52.6184 91.8326 35.7918 GPRESSAVG: 164720 -95.2906 147.131 148.674 32.1526 114.273 -3.82899 43.1037 86.9668 33.6855 TIMING: 164720 CPU: 499.769, 0.00288743/step Wall: 499.769, 0.00288743/step, 0.268916 hours remaining, 205.792969 MB of memory in use. ENERGY: 164720 712.5360 2078.1483 1999.0941 119.3812 -205909.9172 17567.9867 116.3906 0.0000 34236.7815 -149079.5986 298.9983 -183316.3801 -148983.9343 299.0390 -110.1909 -72.6305 556527.7843 17.4991 17.5559 PRESSURE: 164760 -289.545 47.2574 150.225 13.9359 61.9153 -46.3238 84.7662 -30.787 -14.8603 GPRESSURE: 164760 -238.7 81.8213 83.0469 -44.667 71.1647 -125.224 113.643 -18.5386 32.5899 PRESSAVG: 164760 -149.163 8.91286 63.0427 -40.2421 104.137 -101.934 -34.4069 -59.9979 -7.50449 GPRESSAVG: 164760 -141.986 9.42734 47.9223 -33.9255 96.6666 -113.793 -26.4833 -49.5868 -6.38284 TIMING: 164760 CPU: 499.885, 0.00289982/step Wall: 499.885, 0.00289982/step, 0.270037 hours remaining, 205.792969 MB of memory in use. ENERGY: 164760 742.1276 2072.2086 1984.4236 111.1455 -206149.4045 17713.9137 121.7321 0.0000 34309.6443 -149094.2092 299.6347 -183403.8535 -148996.5316 298.3437 -80.8301 -44.9820 556777.8811 -17.5103 -17.2342 PRESSURE: 164800 -87.4192 4.2302 -270.547 -14.0955 -244.45 28.4061 -284.608 78.7701 233.06 GPRESSURE: 164800 -9.01212 43.525 -264.156 -55.6424 -169.73 76.994 -222.945 74.3482 181.781 PRESSAVG: 164800 -2.29879 17.4004 -26.8334 -0.478518 -34.1335 6.65973 -59.0688 34.7884 124.653 GPRESSAVG: 164800 -8.65203 20.0079 -15.1743 -0.883721 -28.8563 0.757431 -62.4353 35.3715 125.641 TIMING: 164800 CPU: 500.001, 0.00290353/step Wall: 500.001, 0.00290353/step, 0.270351 hours remaining, 205.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 164800 750.3769 2037.9796 1983.5253 121.4607 -206157.9539 17790.0724 124.5810 0.0000 34264.7370 -149085.2208 299.2425 -183349.9579 -148992.5480 298.3956 -32.9364 1.0130 556300.5243 29.4068 29.3775 PRESSURE: 164840 135.112 56.5119 -145.123 80.7565 25.3877 -37.0505 -136.283 31.7761 145.379 GPRESSURE: 164840 116.536 47.7636 -67.9615 61.9601 77.3225 38.1914 -109.579 -30.9601 212.736 PRESSAVG: 164840 89.8113 82.8607 -180.898 87.6681 -165.141 23.6689 -181.225 88.5199 -0.855863 GPRESSAVG: 164840 96.158 81.8838 -179.691 87.8701 -166.185 26.6853 -180.982 83.1392 -5.23711 TIMING: 164840 CPU: 500.116, 0.00288801/step Wall: 500.116, 0.00288801/step, 0.268874 hours remaining, 205.792969 MB of memory in use. ENERGY: 164840 747.7420 2070.8120 1964.8474 110.6349 -206232.6493 18151.2704 122.2421 0.0000 33973.8346 -149091.2658 296.7019 -183065.1004 -148996.8754 297.8981 101.9593 135.5315 556387.5491 -25.3953 -25.0881 PRESSURE: 164880 23.2346 108.853 37.0272 142.777 -26.8383 -10.1332 49.2562 -30.7567 84.9194 GPRESSURE: 164880 88.2149 129.506 57.5236 72.8332 19.2692 67.9861 89.7648 -107.761 87.4214 PRESSAVG: 164880 25.0203 35.4172 24.7818 53.1376 -37.4847 -35.0481 26.5294 -13.749 -21.3074 GPRESSAVG: 164880 23.8074 45.903 32.5875 43.3956 -36.5278 -27.674 26.3463 -17.4482 -21.1325 TIMING: 164880 CPU: 500.232, 0.00288117/step Wall: 500.232, 0.00288117/step, 0.268205 hours remaining, 205.792969 MB of memory in use. ENERGY: 164880 716.6281 2072.5103 1981.7851 112.0075 -206207.9376 17954.5676 108.0282 0.0000 34240.7481 -149021.6628 299.0330 -183262.4109 -148931.6602 298.4913 27.1052 64.9685 555741.2619 -11.2573 -11.2843 PRESSURE: 164920 159.355 42.7524 43.3819 73.2146 68.5354 -20.3858 54.2114 -63.8757 -56.7405 GPRESSURE: 164920 198.066 75.1835 114.835 57.3006 47.8642 -41.592 -43.4982 -162.552 26.6872 PRESSAVG: 164920 118.862 65.9357 -21.1366 106.62 -58.4109 -14.0337 -7.3658 -42.2687 8.92469 GPRESSAVG: 164920 117.565 54.8148 -26.3006 127.727 -62.5724 -16.9408 -14.1097 -44.6871 14.9275 TIMING: 164920 CPU: 500.347, 0.00287894/step Wall: 500.347, 0.00287893/step, 0.267965 hours remaining, 205.792969 MB of memory in use. ENERGY: 164920 735.4213 2121.3405 1985.0204 103.3229 -206412.9667 18005.8736 109.7247 0.0000 34324.5007 -149027.7628 299.7644 -183352.2635 -148930.5158 299.5228 57.0498 90.8725 555654.1530 23.1252 23.3066 PRESSURE: 164960 231.249 -62.5227 40.5598 -100.767 -24.5577 44.6226 3.01935 -5.82821 202.545 GPRESSURE: 164960 331.645 -56.0621 24.4858 -93.4509 -41.8591 -27.2785 17.6003 42.2028 210.425 PRESSAVG: 164960 -28.7841 -29.1497 29.5437 -28.0529 -35.7282 -3.21546 22.1109 -54.2288 102.756 GPRESSAVG: 164960 -31.4756 -27.4944 35.7958 -34.6676 -33.8011 -11.223 22.3253 -46.1449 102.642 TIMING: 164960 CPU: 500.464, 0.00292579/step Wall: 500.464, 0.00292579/step, 0.272294 hours remaining, 205.792969 MB of memory in use. ENERGY: 164960 687.5228 2143.4653 1994.2528 128.8160 -206464.5373 18097.3818 118.4691 0.0000 34307.4908 -148987.1387 299.6158 -183294.6295 -148892.8352 299.2154 136.4121 166.7367 555957.8848 12.7479 12.4550 PRESSURE: 165000 229.661 58.458 -135.879 -3.22752 159.28 52.2388 -125.632 102.189 138.806 GPRESSURE: 165000 260.905 48.9527 -226.246 9.46148 164.171 -8.36952 -62.4696 90.4961 201.71 PRESSAVG: 165000 93.7963 -23.0323 -89.1628 -82.9915 -52.8018 35.4309 -112.756 44.0152 6.80735 GPRESSAVG: 165000 101.47 -19.5247 -100.643 -79.9735 -54.6824 39.6789 -107.293 39.5644 2.29761 TIMING: 165000 CPU: 500.581, 0.00292198/step Wall: 500.581, 0.00292197/step, 0.271906 hours remaining, 205.792969 MB of memory in use. ENERGY: 165000 736.8349 2089.0644 1985.7169 114.8886 -206554.5658 18147.4834 118.3774 0.0000 34359.2687 -149002.9315 300.0680 -183362.2003 -148900.6051 300.5248 175.9159 208.9284 556340.5815 15.9339 16.3616 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 165000 WRITING COORDINATES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 165040 182.808 14.4455 61.6922 -68.1441 23.7126 20.3818 93.5004 154.24 -18.8914 GPRESSURE: 165040 201.178 -30.0456 66.1498 -19.188 43.2377 -5.84314 42.7251 129.685 31.7404 PRESSAVG: 165040 183.715 58.298 37.3578 -26.3287 -8.17966 -26.4853 57.3514 47.3948 -63.1449 GPRESSAVG: 165040 182.884 53.3911 43.1013 -25.1973 -5.44912 -14.469 51.3998 44.0178 -65.5907 TIMING: 165040 CPU: 500.768, 0.0046896/step Wall: 500.768, 0.0046896/step, 0.436341 hours remaining, 205.792969 MB of memory in use. ENERGY: 165040 688.1577 2126.9539 1979.1296 106.9601 -206283.0541 17862.0026 119.8344 0.0000 34385.1949 -149014.8210 300.2945 -183400.0159 -148914.7180 300.3846 62.5430 92.0521 556913.5855 37.4634 37.2815 PRESSURE: 165080 -114.642 103.842 56.318 60.946 28.9563 -5.78259 102.315 134.513 -151.302 GPRESSURE: 165080 -87.3147 25.1619 14.4426 64.0119 31.1919 42.2568 79.5731 133.341 -73.7993 PRESSAVG: 165080 49.2164 11.4306 -6.63061 -45.3816 -52.6558 -81.4635 26.6773 76.2235 -34.8316 GPRESSAVG: 165080 43.7114 8.02191 -12.1247 -52.6469 -51.8639 -91.9228 20.6626 78.5229 -29.6213 TIMING: 165080 CPU: 500.885, 0.00290929/step Wall: 500.885, 0.00290929/step, 0.270661 hours remaining, 205.792969 MB of memory in use. ENERGY: 165080 706.3282 2086.0635 1961.3780 111.5653 -205907.9292 17733.3242 120.5278 0.0000 34167.4877 -149021.2546 298.3932 -183188.7423 -148927.4338 300.1082 -78.9959 -43.3074 557504.1291 -12.7570 -12.5913 PRESSURE: 165120 -56.3473 78.5218 -181.361 34.4775 427.938 -20.666 -107.765 13.8521 -49.1843 GPRESSURE: 165120 -22.3233 70.6921 -86.7345 140.729 480.423 117.39 -153.906 -17.5071 -46.4557 PRESSAVG: 165120 -55.7656 65.4501 -54.9813 22.9922 93.4957 -93.0974 3.80098 -4.61555 -17.7498 GPRESSAVG: 165120 -61.0681 78.4653 -48.7166 21.5812 94.8913 -91.0773 8.53224 -6.12669 -14.7648 TIMING: 165120 CPU: 501.001, 0.00290892/step Wall: 501.001, 0.00290892/step, 0.270594 hours remaining, 205.792969 MB of memory in use. ENERGY: 165120 716.2212 2100.8794 2017.1836 125.1488 -206422.7634 18086.5703 107.2134 0.0000 34303.1286 -148966.4180 299.5778 -183269.5466 -148865.2671 299.8374 107.4687 137.2146 556356.0516 6.6601 6.3528 PRESSURE: 165160 32.4924 73.9202 165.327 47.1184 -89.7879 -51.2974 143.117 -49.5593 -307.939 GPRESSURE: 165160 122.224 108.918 193.414 77.7384 -65.7467 56.6626 76.5292 -88.9325 -309.073 PRESSAVG: 165160 85.023 44.034 -99.916 10.2367 131.85 102.658 -67.8766 123.994 -104.766 GPRESSAVG: 165160 89.2503 43.3858 -102.289 12.0837 128.992 95.618 -57.2377 123.378 -106.71 TIMING: 165160 CPU: 501.116, 0.00288359/step Wall: 501.116, 0.0028836/step, 0.268206 hours remaining, 205.792969 MB of memory in use. ENERGY: 165160 736.4296 2080.5079 1990.9889 132.7552 -205756.0653 17652.5356 117.8544 0.0000 34022.7498 -149022.2439 297.1291 -183044.9936 -148929.8196 299.7405 -121.7449 -84.1987 557222.0818 37.3690 37.1772 PRESSURE: 165200 127.372 -12.4204 75.9221 -46.0471 -116.314 34.7985 34.6948 56.9839 -418.685 GPRESSURE: 165200 127.657 50.4908 160.767 -4.05879 -42.196 78.7824 -14.4803 21.0967 -390.983 PRESSAVG: 165200 122.701 -26.2556 61.982 -63.9645 -51.6267 0.904704 20.4697 11.0356 -159.113 GPRESSAVG: 165200 125.121 -38.1654 64.0434 -56.5061 -50.5302 4.09186 11.1585 12.2214 -162.975 TIMING: 165200 CPU: 501.233, 0.00291223/step Wall: 501.233, 0.00291223/step, 0.270837 hours remaining, 205.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 165200 732.9913 2060.5397 1992.5529 117.5251 -206041.6556 17752.3361 119.4404 0.0000 34246.2327 -149020.0373 299.0809 -183266.2700 -148929.6631 299.1417 -135.8757 -101.8408 557405.8356 -29.3464 -29.4616 PRESSURE: 165240 41.1644 17.0545 -14.9222 18.4327 11.5745 -145.964 -45.091 -138.432 -81.477 GPRESSURE: 165240 66.862 6.324 75.6373 -13.6705 64.4162 -193.578 -55.8571 -231.553 -56.2017 PRESSAVG: 165240 98.8957 60.0189 115.874 30.5756 -30.1626 -85.0977 71.5239 -58.0804 32.4488 GPRESSAVG: 165240 97.4535 63.5096 110.402 30.5286 -33.3365 -80.3162 74.4653 -61.8553 37.7847 TIMING: 165240 CPU: 501.35, 0.00293497/step Wall: 501.35, 0.00293497/step, 0.272919 hours remaining, 205.792969 MB of memory in use. ENERGY: 165240 740.7542 2034.0101 1994.1745 111.8668 -206035.9082 17822.0659 114.2561 0.0000 34213.1429 -149005.6378 298.7919 -183218.7807 -148912.5465 299.7212 -9.5794 25.0255 557885.5706 33.7273 33.9673 PRESSURE: 165280 148.104 -116.975 88.001 -2.80234 130.109 113.643 108.793 110.882 146.561 GPRESSURE: 165280 210.288 -57.2978 140.683 -80.2332 148.215 127.548 69.2561 118.324 171.738 PRESSAVG: 165280 130.662 -52.7603 15.1583 14.4814 53.7237 2.47814 16.0363 18.4777 -134.2 GPRESSAVG: 165280 131.634 -50.2979 13.8054 12.5423 53.3977 -11.5087 13.5349 32.3994 -135.765 TIMING: 165280 CPU: 501.466, 0.00290719/step Wall: 501.466, 0.00290719/step, 0.270304 hours remaining, 205.792969 MB of memory in use. ENERGY: 165280 745.8714 2052.1721 1962.8392 118.9582 -206409.8193 18070.2661 124.5807 0.0000 34398.2698 -148936.8619 300.4086 -183335.1317 -148835.4170 298.8514 141.5913 176.7471 556522.8027 16.7285 16.4222 PRESSURE: 165320 158.725 -203.712 -143.149 -35.54 -19.2142 -12.077 -113.263 -177.179 18.6933 GPRESSURE: 165320 187.161 -243.104 -157.196 0.938772 39.8513 -81.4343 -132.643 -103.671 37.0565 PRESSAVG: 165320 82.5675 -123.888 -77.3875 17.9324 36.4847 52.0482 -25.0542 -40.5025 -68.1925 GPRESSAVG: 165320 85.0731 -126.849 -68.0367 17.6528 33.4145 62.2149 -20.2078 -53.6573 -67.9456 TIMING: 165320 CPU: 501.582, 0.00289968/step Wall: 501.582, 0.00289968/step, 0.269574 hours remaining, 205.792969 MB of memory in use. ENERGY: 165320 708.2834 2068.0618 2002.6659 126.9316 -205926.1663 17851.2758 124.4455 0.0000 34047.2115 -148997.2908 297.3428 -183044.5023 -148894.3277 299.5148 52.7348 88.0229 556988.4999 16.9532 16.8473 PRESSURE: 165360 -79.8483 101.215 203.697 293.477 -199.151 221.954 171.89 43.6968 -94.3502 GPRESSURE: 165360 -34.6631 165.071 127.13 256.739 -149.799 205.251 153.841 10.1062 -81.2441 PRESSAVG: 165360 -57.5481 -53.0777 62.8812 136.188 -45.3428 53.2601 54.5611 -132.069 128.32 GPRESSAVG: 165360 -59.6549 -54.2265 61.2979 126.651 -40.7564 55.7469 43.3633 -135.911 126.843 TIMING: 165360 CPU: 501.699, 0.00290155/step Wall: 501.699, 0.00290155/step, 0.269715 hours remaining, 205.792969 MB of memory in use. ENERGY: 165360 773.4029 2024.7856 2011.3682 118.2112 -206103.6976 17799.7513 117.9277 0.0000 34194.9250 -149063.3258 298.6328 -183258.2508 -148972.1926 298.4568 -124.4498 -88.5687 557609.7777 8.4763 8.8106 PRESSURE: 165400 -29.3172 -101.636 8.84423 50.0171 41.1033 -22.3972 0.331129 -121.908 -124.592 GPRESSURE: 165400 -36.6637 -119.802 -10.5992 36.1016 128.362 -11.0527 46.4181 -98.5218 -103.394 PRESSAVG: 165400 -39.5122 -75.7382 31.9252 95.4876 53.2445 55.359 20.4987 -103.569 -29.7012 GPRESSAVG: 165400 -35.0409 -67.5872 40.5696 93.4277 51.4948 58.7849 21.0756 -101.741 -32.204 TIMING: 165400 CPU: 501.816, 0.00293902/step Wall: 501.816, 0.00293902/step, 0.273166 hours remaining, 205.792969 MB of memory in use. ENERGY: 165400 733.1814 2078.2849 1983.4195 116.8586 -206118.4791 17766.0094 116.5999 0.0000 34277.6875 -149046.4381 299.3556 -183324.1256 -148940.0051 298.1822 -37.6019 -3.8988 557290.8794 -5.3230 -5.2500 PRESSURE: 165440 201.632 -58.6518 204.256 -0.421911 230.217 -83.3003 103.625 -92.022 -55.6919 GPRESSURE: 165440 229.841 -116.508 256.046 7.13204 268.34 -4.29136 1.4209 -151.615 -25.711 PRESSAVG: 165440 19.1354 -112.183 263.93 -8.06129 228.685 -104.204 207.816 -150.908 -55.2116 GPRESSAVG: 165440 15.4269 -125.626 253.728 0.860176 225.562 -98.4125 215.069 -149.441 -49.0188 TIMING: 165440 CPU: 501.933, 0.00293446/step Wall: 501.933, 0.00293446/step, 0.272709 hours remaining, 205.792969 MB of memory in use. ENERGY: 165440 700.2529 2113.8057 2002.7601 113.6015 -206307.5350 18101.7545 115.7743 0.0000 34198.7398 -148960.8462 298.6661 -183159.5860 -148867.1027 299.8960 125.3860 157.4899 557029.0173 64.2029 63.9901 PRESSURE: 165480 -191.634 49.6092 177.911 47.2521 -107.86 -68.0717 28.9189 -17.014 -122.998 GPRESSURE: 165480 -177.871 30.2709 196.242 34.7096 -52.3315 -54.7547 34.2595 -67.7269 -96.3584 PRESSAVG: 165480 29.9802 -54.9867 139.575 -32.9322 78.8811 -112.337 2.05631 -73.0147 -1.95052 GPRESSAVG: 165480 25.7315 -51.4122 133.159 -29.9166 84.9184 -115.649 2.47886 -72.6286 -4.07484 TIMING: 165480 CPU: 502.051, 0.00294014/step Wall: 502.051, 0.00294014/step, 0.273205 hours remaining, 205.792969 MB of memory in use. ENERGY: 165480 741.9043 2056.9704 1963.9967 113.0535 -206015.3901 17756.9691 117.0847 0.0000 34334.7387 -148930.6726 299.8538 -183265.4114 -148836.0215 299.8197 -140.8306 -108.8538 557296.7181 35.6369 35.5250 PRESSURE: 165520 -189.823 -104.324 34.4475 -119.24 -90.9701 -230.115 -29.1502 -193.487 -261.099 GPRESSURE: 165520 -123.726 -153.479 87.1183 -95.9301 -44.7129 -215.577 -129.344 -193.215 -279.267 PRESSAVG: 165520 -76.6205 12.5857 71.4342 -5.05229 -18.0431 -67.375 -26.3212 -27.0462 -58.2164 GPRESSAVG: 165520 -70.7842 12.6743 71.6436 -3.80272 -22.0514 -73.3127 -29.5349 -25.863 -60.7133 TIMING: 165520 CPU: 502.168, 0.00291491/step Wall: 502.168, 0.00291491/step, 0.270827 hours remaining, 205.792969 MB of memory in use. ENERGY: 165520 740.1642 2069.0391 1976.8621 112.4685 -205842.7221 17584.4465 129.4860 0.0000 34327.6091 -148902.6466 299.7915 -183230.2556 -148804.9418 299.1476 -180.6308 -149.2351 557677.1515 -50.9600 -51.1829 PRESSURE: 165560 7.35535 110.28 -106.215 135.54 19.0034 310.353 -139.353 325.095 87.2158 GPRESSURE: 165560 44.8 54.4797 -76.8718 129.31 66.8454 207.334 -129.538 331.04 97.8516 PRESSAVG: 165560 112.279 -13.0808 -49.577 -0.487673 -121.897 -23.3281 -103.027 23.1577 -17.7527 GPRESSAVG: 165560 102.639 -13.6088 -45.5441 -4.99247 -117.964 -29.6351 -101.533 22.6241 -13.56 TIMING: 165560 CPU: 502.283, 0.00288816/step Wall: 502.283, 0.00288816/step, 0.26831 hours remaining, 205.792969 MB of memory in use. ENERGY: 165560 699.9346 2038.1831 2010.2110 113.7065 -206144.7267 17839.7160 116.5025 0.0000 34396.0701 -148930.4028 300.3894 -183326.4729 -148832.4212 300.7528 37.8582 69.8323 556483.8861 -9.1236 -9.6282 PRESSURE: 165600 -529.601 73.1887 79.3688 106.135 -316.181 136.769 40.5188 122.319 -190.104 GPRESSURE: 165600 -477.427 0.759594 68.5809 38.7002 -244.035 118.745 112.755 170.357 -228.417 PRESSAVG: 165600 -45.2231 -139.987 -8.24199 -106.492 28.9638 92.7955 -43.0384 88.6713 42.9821 GPRESSAVG: 165600 -43.8931 -142.067 -20.0705 -106.417 25.556 90.6114 -34.2649 85.2081 45.0803 TIMING: 165600 CPU: 502.4, 0.00292864/step Wall: 502.4, 0.00292864/step, 0.272038 hours remaining, 205.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 165600 729.6876 2080.9293 1990.3453 100.4145 -205795.5124 17322.1516 113.9621 0.0000 34540.7379 -148917.2842 301.6529 -183458.0221 -148817.7349 299.9734 -345.2951 -316.6268 557788.1863 8.9076 8.9144 PRESSURE: 165640 -205.835 -358.662 192.028 -257.949 -184.079 450.033 158.071 290.373 -345.442 GPRESSURE: 165640 -157.424 -347.95 211.842 -262.465 -177.56 358.54 75.6565 284.244 -290.771 PRESSAVG: 165640 91.3662 -113.787 77.6842 -48.7284 -61.0559 172.03 38.0497 90.8168 -59.4209 GPRESSAVG: 165640 100.185 -101.219 97.816 -48.7949 -55.6217 178.436 26.7051 92.6045 -72.5624 TIMING: 165640 CPU: 502.517, 0.00291894/step Wall: 502.517, 0.00291894/step, 0.271105 hours remaining, 205.792969 MB of memory in use. ENERGY: 165640 743.4140 2048.7008 1988.9028 105.1453 -205907.8247 17651.3804 114.6503 0.0000 34362.2276 -148893.4034 300.0939 -183255.6311 -148796.3077 300.4443 -245.1187 -208.5849 558545.5539 -9.7035 -9.3330 PRESSURE: 165680 -137.286 -104.295 12.5156 5.404 -351.691 327.903 12.0248 75.669 -31.115 GPRESSURE: 165680 -121.05 -96.1252 -7.58424 42.4371 -296.224 189.363 0.62207 96.3444 -3.19566 PRESSAVG: 165680 -133.899 -166.707 85.8984 -52.8298 -55.3581 351.904 64.396 147.313 -8.25106 GPRESSAVG: 165680 -135.524 -163.42 74.5827 -56.6354 -58.8314 348.14 72.6726 152.692 -5.21238 TIMING: 165680 CPU: 502.634, 0.00291538/step Wall: 502.634, 0.00291538/step, 0.270742 hours remaining, 205.792969 MB of memory in use. ENERGY: 165680 693.5309 2040.4440 2005.0416 113.4590 -205806.6380 17552.7749 117.6339 0.0000 34360.1425 -148923.6113 300.0757 -183283.7537 -148817.9188 300.2733 -173.3642 -140.1565 557738.0076 -65.8361 -66.5225 PRESSURE: 165720 -16.6397 -93.8133 7.49577 -53.6687 -276.624 -14.538 -15.583 -189.007 -134.18 GPRESSURE: 165720 5.48254 -108.084 -49.2419 5.37182 -233.956 -18.8791 -2.71354 -191.353 -99.0307 PRESSAVG: 165720 -12.401 -47.7201 35.7249 29.8236 -192.378 251.542 29.2631 42.3693 108.755 GPRESSAVG: 165720 -13.6825 -63.501 36.1111 36.2685 -192.35 259.167 29.7726 43.4433 109.46 TIMING: 165720 CPU: 502.75, 0.00290538/step Wall: 502.75, 0.00290538/step, 0.269781 hours remaining, 205.792969 MB of memory in use. ENERGY: 165720 733.3365 2047.1866 1988.1919 116.7787 -206036.0149 17797.0755 119.3260 0.0000 34305.2904 -148928.8293 299.5966 -183234.1196 -148824.3928 300.2215 -142.4814 -109.1681 557334.8037 -32.0081 -32.1910 PRESSURE: 165760 -44.1449 -49.4609 -138.959 -69.4639 -29.0371 293.774 -123.499 126.627 -105.279 GPRESSURE: 165760 -13.967 8.36006 -132.272 -24.0727 2.88838 262.036 -131.919 94.7474 -70.396 PRESSAVG: 165760 40.1774 -63.3966 20.9964 -49.3018 -17.4666 124.538 11.5976 -39.3819 20.261 GPRESSAVG: 165760 41.2802 -56.7624 16.3692 -52.2187 -24.9229 115.476 16.5218 -39.4375 26.8261 TIMING: 165760 CPU: 502.867, 0.00292854/step Wall: 502.867, 0.00292854/step, 0.271899 hours remaining, 205.792969 MB of memory in use. ENERGY: 165760 763.4669 2055.6964 2003.4311 104.7731 -206174.5884 17921.2456 119.9003 0.0000 34168.5051 -149037.5699 298.4021 -183206.0750 -148942.7572 299.7997 -59.4871 -27.1582 556921.3397 14.3239 14.3945 PRESSURE: 165800 -69.8626 4.04144 -203.988 -31.3076 448.683 -10.1662 -137.437 -227.111 -133.256 GPRESSURE: 165800 -37.0689 23.6086 -165.675 25.319 424.928 -45.4152 -173.551 -265.037 -38.8053 PRESSAVG: 165800 -11.5901 100.5 -149.299 65.0239 171.944 122.772 -94.7453 -73.1879 -46.8235 GPRESSAVG: 165800 -16.2944 100.583 -141.465 57.0652 179.451 127.07 -105.809 -73.3028 -49.0359 TIMING: 165800 CPU: 502.983, 0.00289315/step Wall: 502.983, 0.00289315/step, 0.26858 hours remaining, 205.792969 MB of memory in use. ENERGY: 165800 701.5854 2078.1596 2003.4323 109.6757 -206259.8218 17964.9129 120.4558 0.0000 34191.5949 -149090.0052 298.6037 -183281.6001 -148991.7349 298.7314 81.8549 116.3512 556900.1784 37.8433 38.0403 PRESSURE: 165840 -88.9979 -125.051 19.8972 -175.936 99.0789 160.243 57.2152 56.8029 -479.234 GPRESSURE: 165840 -37.2271 -125.788 -0.0172133 -120.206 113.537 179.959 145.559 2.48161 -433.171 PRESSAVG: 165840 24.1131 -80.0819 -20.6429 -122.691 248.151 22.4238 27.5901 -151.093 -165.884 GPRESSAVG: 165840 25.0492 -85.4926 -28.5364 -119.49 245.163 18.2952 32.7367 -156.996 -163.164 TIMING: 165840 CPU: 503.098, 0.00288206/step Wall: 503.098, 0.00288206/step, 0.267519 hours remaining, 205.792969 MB of memory in use. ENERGY: 165840 712.9851 2038.1619 1992.0890 126.9074 -206117.3018 17848.6584 115.3717 0.0000 34200.9311 -149082.1972 298.6852 -183283.1283 -148984.5145 298.8709 -156.3845 -118.9536 557773.0022 35.4599 35.6825 PRESSURE: 165880 -19.5038 -20.2791 71.1213 -88.7297 111.543 -4.81925 89.5875 51.0685 -23.1156 GPRESSURE: 165880 33.5846 -46.1639 128.169 -33.3351 109.053 63.0571 9.3031 12.0858 26.477 PRESSAVG: 165880 -71.3234 44.643 -48.1184 -20.9835 225.061 73.5732 -15.5655 58.9071 -102.326 GPRESSAVG: 165880 -71.1587 31.4866 -40.6908 -18.9137 223.81 84.4013 -22.6991 56.3033 -100.487 TIMING: 165880 CPU: 503.214, 0.00289837/step Wall: 503.214, 0.00289837/step, 0.269001 hours remaining, 205.792969 MB of memory in use. ENERGY: 165880 725.7792 2095.1285 2001.9579 102.1989 -206405.5483 18077.9795 117.6404 0.0000 34208.0642 -149076.7998 298.7475 -183284.8640 -148984.4176 299.9477 22.9746 56.3715 557846.7400 17.1371 17.3879 PRESSURE: 165920 126.628 -189.415 -94.1523 -218.569 -89.1398 -141.854 -67.8298 -9.85296 -48.9748 GPRESSURE: 165920 127.731 -136.751 -84.273 -227.198 -55.4112 -77.6993 -49.9495 -66.0861 17.294 PRESSAVG: 165920 88.5486 -58.5297 60.1345 -106.7 99.5757 -57.5317 92.1401 46.4451 -85.0149 GPRESSAVG: 165920 90.8284 -46.2122 47.0621 -105.673 100.737 -61.7516 99.685 55.5742 -89.3161 TIMING: 165920 CPU: 503.331, 0.00291711/step Wall: 503.331, 0.00291711/step, 0.270708 hours remaining, 205.792969 MB of memory in use. ENERGY: 165920 735.6273 2082.0517 2009.1647 126.8281 -206429.8467 17955.9731 123.9978 0.0000 34349.6101 -149046.5940 299.9837 -183396.2040 -148948.0097 299.6861 -3.8289 29.8713 557350.7713 34.3698 34.0832 PRESSURE: 165960 -198.01 -94.8562 107.241 -65.6759 27.2305 -93.708 20.9897 -4.49164 -237.803 GPRESSURE: 165960 -171.986 -116.751 161.111 -38.4338 28.3705 -58.2789 2.12399 53.8045 -169.469 PRESSAVG: 165960 -64.4709 -102.381 37.8292 -114.32 10.657 -81.4743 6.40159 33.1082 37.194 GPRESSAVG: 165960 -64.3976 -103.051 52.3924 -110.143 8.5861 -89.1521 -1.89011 31.4986 39.149 TIMING: 165960 CPU: 503.448, 0.00292388/step Wall: 503.448, 0.00292388/step, 0.271304 hours remaining, 205.792969 MB of memory in use. ENERGY: 165960 731.6903 2007.8643 2011.1200 123.3540 -206008.9827 17770.0074 121.5852 0.0000 34255.1234 -148988.2383 299.1585 -183243.3617 -148891.3329 299.5426 -136.1943 -104.3615 558946.6540 -5.5400 -5.5542 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 166000 WRITING COORDINATES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 166000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 166000 -162.474 57.6079 -48.7057 181.429 108.669 -266.459 -126.266 -136.398 -75.5043 GPRESSURE: 166000 -125.718 4.83291 -51.0072 210.098 145.877 -311.033 -100.862 -113.216 -65.1697 PRESSAVG: 166000 -28.2456 13.9444 126.659 98.5892 -41.8018 -102.037 20.9479 2.06959 -2.3899 GPRESSAVG: 166000 -31.7201 14.2848 126.082 96.5025 -43.4831 -96.7364 15.1937 1.77091 2.96706 TIMING: 166000 CPU: 503.622, 0.00436245/step Wall: 503.622, 0.00436245/step, 0.404738 hours remaining, 205.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 166000 710.6898 2074.3610 1979.7439 111.9776 -206292.6627 18010.5637 105.0137 0.0000 34258.3310 -149041.9820 299.1865 -183300.3130 -148949.7269 298.7734 -43.1029 -15.0036 558399.8164 -24.1458 -24.0787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 166000 PRESSURE: 166040 92.146 -133.515 -78.5827 -16.0506 176.823 -69.1447 -72.9122 82.8686 71.2211 GPRESSURE: 166040 155.013 -135.046 -86.8939 -1.38895 196.928 10.8608 -60.8866 139.849 82.5275 PRESSAVG: 166040 -112.31 -48.1314 39.1688 76.9101 89.0882 -130.529 7.54222 -7.67083 72.5426 GPRESSAVG: 166040 -110.058 -44.6017 34.7768 79.5107 92.4398 -138.417 12.2813 -9.64908 67.1365 TIMING: 166040 CPU: 503.781, 0.00397122/step Wall: 503.781, 0.00397122/step, 0.368397 hours remaining, 205.917969 MB of memory in use. ENERGY: 166040 714.5769 2121.1708 1969.3573 98.0969 -206570.7242 18170.9178 103.9666 0.0000 34302.6074 -149090.0305 299.5732 -183392.6379 -148995.2209 300.4312 113.3967 144.8229 557989.0380 16.4403 16.5061 PRESSURE: 166080 -19.0776 -90.2456 -46.327 -35.7852 120.696 -243.801 29.3106 -76.0629 14.2989 GPRESSURE: 166080 82.1931 -40.9757 -129.525 -13.6258 121.224 -264.592 20.4425 -90.1396 8.82603 PRESSAVG: 166080 -30.8008 -99.378 12.4788 -7.35839 57.7127 -45.5439 51.1101 139.395 52.1122 GPRESSAVG: 166080 -28.4305 -94.7467 5.94312 -25.4319 59.0875 -32.9245 61.898 137.944 47.2347 TIMING: 166080 CPU: 503.897, 0.00290982/step Wall: 503.897, 0.00290982/step, 0.269902 hours remaining, 205.917969 MB of memory in use. ENERGY: 166080 696.4353 2025.6988 1965.0208 106.3633 -206240.5278 17766.1102 111.6272 0.0000 34534.6771 -149034.5949 301.5999 -183569.2720 -148940.2854 300.1402 38.6390 70.7477 558331.8118 26.3414 25.9639 PRESSURE: 166120 -111.89 251.733 -155.272 238.383 204.02 82.4968 -71.5457 126.193 194.805 GPRESSURE: 166120 -101.035 167.29 -176.283 228.854 240.325 115.008 3.34795 69.5945 251.895 PRESSAVG: 166120 32.5735 -0.483443 -90.9408 0.33336 -37.3746 -122.134 -17.2723 -13.5524 41.1285 GPRESSAVG: 166120 27.4643 -16.494 -80.7363 18.7224 -36.8798 -130.576 -23.2389 -15.821 45.3209 TIMING: 166120 CPU: 504.014, 0.00292242/step Wall: 504.014, 0.00292242/step, 0.271039 hours remaining, 205.917969 MB of memory in use. ENERGY: 166120 751.2161 2023.4067 1987.5067 106.1882 -206408.7552 17987.5748 105.9898 0.0000 34457.4624 -148989.4106 300.9256 -183446.8730 -148893.5524 300.3135 95.6450 130.3950 557454.0018 12.1091 11.9685 PRESSURE: 166160 72.2529 -18.5192 -13.35 -56.6999 85.7783 14.4427 49.142 -35.4216 242.853 GPRESSURE: 166160 52.1757 34.058 -34.0768 -68.5676 168.811 90.8372 32.7494 -3.31708 282.616 PRESSAVG: 166160 -73.6572 26.3566 -58.8625 8.21731 108.85 71.5698 7.90441 63.0379 33.542 GPRESSAVG: 166160 -77.716 28.7616 -64.0635 6.94859 109.521 79.2771 12.9108 63.2318 35.979 TIMING: 166160 CPU: 504.13, 0.00289351/step Wall: 504.13, 0.00289351/step, 0.268325 hours remaining, 205.917969 MB of memory in use. ENERGY: 166160 714.7421 2083.0485 1977.0323 105.9822 -206134.8697 17982.0060 100.1350 0.0000 34220.6618 -148951.2620 298.8576 -183171.9238 -148863.3386 300.0753 133.6280 167.8675 557439.3520 22.9117 22.5948 PRESSURE: 166200 28.5377 53.4832 -405.169 48.2619 -214.515 25.3729 -307.562 -22.8732 43.3561 GPRESSURE: 166200 43.6842 26.064 -361.569 46.7585 -154.053 -0.323737 -221.397 -8.41072 70.6101 PRESSAVG: 166200 21.2861 19.7034 -147.821 -5.85658 12.9431 60.3332 -63.6248 1.62289 69.7357 GPRESSAVG: 166200 17.9741 29.6773 -147.781 -10.7265 18.2499 61.0139 -68.2102 1.78909 67.0875 TIMING: 166200 CPU: 504.246, 0.00291022/step Wall: 504.246, 0.00291022/step, 0.269842 hours remaining, 205.917969 MB of memory in use. ENERGY: 166200 758.1704 2058.1034 1995.5522 117.3451 -206423.9583 17867.5172 111.1113 0.0000 34501.7188 -149014.4399 301.3121 -183516.1586 -148911.7835 299.7690 -47.5405 -13.2529 557010.6560 34.6550 34.4372 PRESSURE: 166240 194.258 63.7005 -173.49 92.7055 -180.421 85.0569 -75.1793 55.4575 -67.2142 GPRESSURE: 166240 182.267 145.151 -143.77 95.7012 -88.3669 22.2138 -144.667 165.821 -50.2317 PRESSAVG: 166240 -2.26152 64.6881 -178.622 78.9683 -52.672 49.1679 -76.967 4.76436 27.7345 GPRESSAVG: 166240 7.13378 64.2568 -182.245 70.493 -61.1549 39.944 -77.3923 14.7267 26.7845 TIMING: 166240 CPU: 504.363, 0.00291081/step Wall: 504.363, 0.00291081/step, 0.269865 hours remaining, 205.917969 MB of memory in use. ENERGY: 166240 748.1552 2086.5260 1979.0420 107.1269 -206279.6032 17947.0438 116.3336 0.0000 34348.3103 -148947.0653 299.9723 -183295.3757 -148850.8453 299.5795 -17.7925 14.5561 557592.7969 -9.0663 -9.0788 PRESSURE: 166280 329.085 41.7286 -229.808 105.51 -29.0285 229.62 -164.928 196.313 23.0213 GPRESSURE: 166280 433.647 -24.2153 -254.768 132.925 -22.4593 199.376 -176.893 220.718 17.7481 PRESSAVG: 166280 172.091 75.2125 -141.908 116.07 -66.0197 202.977 -61.251 180.586 -109.731 GPRESSAVG: 166280 171.609 73.1722 -137.215 131.921 -63.4388 203.733 -72.3899 179.141 -112.035 TIMING: 166280 CPU: 504.48, 0.00291662/step Wall: 504.48, 0.00291663/step, 0.270371 hours remaining, 205.917969 MB of memory in use. ENERGY: 166280 701.5527 2037.6829 1993.4514 113.2452 -206299.5469 18208.7539 116.0994 0.0000 34144.3178 -148984.4437 298.1908 -183128.7615 -148887.0914 298.7436 107.6926 142.9787 557550.7821 -1.2198 -1.2881 PRESSURE: 166320 -53.3958 25.9627 73.1299 96.8083 -113.9 1.84034 107.761 -32.7459 -280.655 GPRESSURE: 166320 28.5135 138.446 129.134 85.6499 -84.3137 32.6762 142.935 -39.4133 -301.825 PRESSAVG: 166320 162.188 27.2727 -51.1456 90.8228 90.2436 47.2073 -13.1995 13.5577 -151.891 GPRESSAVG: 166320 158.375 26.8655 -52.5617 86.988 87.5307 56.5713 -4.51362 13.3739 -146.244 TIMING: 166320 CPU: 504.597, 0.00293062/step Wall: 504.597, 0.00293062/step, 0.271636 hours remaining, 205.917969 MB of memory in use. ENERGY: 166320 793.4045 1997.8284 1992.8693 126.7286 -206172.7198 17792.2838 108.2838 0.0000 34401.6841 -148959.6373 300.4385 -183361.3214 -148855.2870 299.7843 -149.3171 -119.2085 556867.4187 33.5135 33.2208 PRESSURE: 166360 196.313 27.3893 -31.0426 101.355 -30.6293 191.36 52.0462 133.886 54.0138 GPRESSURE: 166360 278.53 53.1323 -26.4013 93.7055 18.467 200.57 45.5729 107.349 9.95018 PRESSAVG: 166360 62.9957 44.3201 -70.0802 120.474 -56.3671 126.862 -6.91524 82.2181 -32.8259 GPRESSAVG: 166360 59.31 43.5978 -75.876 122.618 -56.6779 129.245 -3.5467 74.2489 -29.1677 TIMING: 166360 CPU: 504.711, 0.00286349/step Wall: 504.711, 0.00286348/step, 0.265381 hours remaining, 205.917969 MB of memory in use. ENERGY: 166360 732.9295 2010.7388 2000.3549 126.8890 -206596.8311 18089.4757 108.0677 0.0000 34548.3722 -148980.0033 301.7195 -183528.3755 -148883.2173 301.1044 73.2324 102.3158 556990.2386 -8.7325 -8.8452 PRESSURE: 166400 -154.024 -83.9752 -5.34425 -47.761 -120.155 124.403 48.5397 142.904 139.425 GPRESSURE: 166400 -148.131 -81.8876 50.6982 -13.3477 -30.2065 113.673 -31.1069 99.0328 137.964 PRESSAVG: 166400 90.862 -52.0529 40.1768 1.87661 -74.7303 106.616 104.598 88.6782 15.1285 GPRESSAVG: 166400 93.456 -56.8394 53.4953 8.23756 -73.1038 103.987 96.1019 85.2035 11.4654 TIMING: 166400 CPU: 504.827, 0.00288375/step Wall: 504.827, 0.00288375/step, 0.267228 hours remaining, 205.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 166400 749.1650 1997.9900 1983.1964 117.9226 -206553.7394 18105.0747 117.1572 0.0000 34564.0134 -148919.2203 301.8561 -183483.2337 -148821.5849 300.1982 -44.9178 -13.4579 557412.2930 10.4201 10.6059 PRESSURE: 166440 -98.7995 44.5244 -23.6204 22.4851 -93.8084 61.8541 63.0177 86.1558 11.7121 GPRESSURE: 166440 -61.1301 -35.6953 -176.525 50.2533 -150.168 1.43658 78.624 104.025 137.456 PRESSAVG: 166440 63.5041 12.0977 47.4447 23.167 -8.98249 49.2103 122.511 68.3303 -58.7019 GPRESSAVG: 166440 62.1648 16.7739 37.1067 27.107 -9.15685 57.9797 120.369 68.4421 -56.5378 TIMING: 166440 CPU: 504.942, 0.00288115/step Wall: 504.942, 0.00288115/step, 0.266955 hours remaining, 205.917969 MB of memory in use. ENERGY: 166440 738.3877 2004.3522 1988.5739 117.2726 -206027.7339 17948.5359 116.6940 0.0000 34179.8072 -148934.1103 298.5008 -183113.9176 -148832.3004 299.8484 -60.2986 -24.6139 557351.5335 -1.3934 -1.1766 PRESSURE: 166480 -70.2896 -28.2092 -63.9669 -83.9207 -72.9583 -156.628 -22.7995 -110.895 -22.6007 GPRESSURE: 166480 -41.6034 -159.372 -118.483 12.6231 -5.86724 -199.187 -25.2046 -53.6831 -27.4585 PRESSAVG: 166480 -43.3982 58.9212 -3.42746 20.8854 -19.9519 4.96151 63.3215 43.8453 -35.4251 GPRESSAVG: 166480 -38.0534 62.6292 1.5285 8.04853 -20.4836 -7.26188 66.7865 48.1527 -40.8365 TIMING: 166480 CPU: 505.058, 0.00290436/step Wall: 505.058, 0.00290436/step, 0.269073 hours remaining, 205.917969 MB of memory in use. ENERGY: 166480 723.8655 2055.9386 1995.2771 109.1892 -206120.9780 17691.7085 112.4333 0.0000 34475.5271 -148957.0387 301.0834 -183432.5658 -148858.3291 299.3272 -55.2829 -24.9764 557028.1331 -32.9251 -33.1245 PRESSURE: 166520 40.4853 135.231 -46.5167 14.3622 110.349 -14.8597 -29.6928 80.2908 84.7831 GPRESSURE: 166520 111.74 120.061 -161.41 -11.5368 59.1517 -42.6351 -16.602 113.747 166.063 PRESSAVG: 166520 84.2264 2.85052 -88.202 -91.6562 -80.8359 -90.0077 -52.4819 -16.5774 128.414 GPRESSAVG: 166520 87.6574 0.603992 -80.8789 -83.4176 -81.8793 -83.0049 -56.3783 -18.9296 126.99 TIMING: 166520 CPU: 505.174, 0.00290918/step Wall: 505.174, 0.00290918/step, 0.269487 hours remaining, 205.917969 MB of memory in use. ENERGY: 166520 710.8219 2030.0800 2001.2512 130.9825 -206090.9255 17789.3465 110.0936 0.0000 34360.5697 -148957.7802 300.0794 -183318.3499 -148859.0819 299.1567 78.5392 112.3184 557373.9993 43.9349 44.2559 PRESSURE: 166560 136.352 16.3429 75.7389 -89.2004 -28.7403 303.47 94.9741 290.005 179.835 GPRESSURE: 166560 159.901 25.5852 12.878 -90.5047 -35.5936 320.707 16.2399 299.98 238.29 PRESSAVG: 166560 -57.339 116.384 3.43165 -0.890265 -65.5085 103.731 10.5646 159.137 53.882 GPRESSAVG: 166560 -60.3144 112.969 -2.19327 -0.403994 -65.0282 94.9708 15.2084 160.639 55.6981 TIMING: 166560 CPU: 505.292, 0.00293396/step Wall: 505.292, 0.00293396/step, 0.27175 hours remaining, 205.917969 MB of memory in use. ENERGY: 166560 701.1193 2031.7114 2006.6249 123.8554 -206008.1476 17843.8141 110.3784 0.0000 34176.3425 -149014.3017 298.4705 -183190.6442 -148924.9644 298.9400 95.8156 120.8660 557701.2234 -22.9885 -23.2149 PRESSURE: 166600 1.06453 169.566 -82.8692 87.4749 356.584 120.242 -2.19161 -70.8014 256.004 GPRESSURE: 166600 -4.43045 218.393 -112.346 132.818 402.021 173.522 22.2225 -50.6686 298.504 PRESSAVG: 166600 -73.5571 90.5194 -75.0382 -1.42155 103.063 91.9423 -18.1515 -4.11727 -42.378 GPRESSAVG: 166600 -76.8078 95.2062 -87.246 -11.1916 101.108 93.4431 -17.7883 -6.02633 -35.6968 TIMING: 166600 CPU: 505.409, 0.00292084/step Wall: 505.409, 0.00292085/step, 0.270503 hours remaining, 205.917969 MB of memory in use. ENERGY: 166600 693.8606 2048.7180 1998.3502 121.2871 -206462.0055 18077.1477 115.8037 0.0000 34380.2419 -149026.5963 300.2512 -183406.8383 -148930.2134 298.3735 204.5507 232.0316 557710.1547 -4.2907 -3.7987 PRESSURE: 166640 220.163 -96.9464 48.256 -120.378 205.03 221.626 113.119 -24.0417 104.229 GPRESSURE: 166640 227.219 -52.1982 86.0359 -70.5584 261.564 170.974 60.0127 24.7822 139.275 PRESSAVG: 166640 93.4129 92.6165 -87.6702 30.3412 50.8379 303.942 -3.16974 75.8492 -93.5756 GPRESSAVG: 166640 89.1947 86.6652 -88.44 42.0184 58.8999 301.992 8.15465 77.2483 -98.2966 TIMING: 166640 CPU: 505.525, 0.00290065/step Wall: 505.525, 0.00290065/step, 0.2686 hours remaining, 205.917969 MB of memory in use. ENERGY: 166640 718.6897 2079.8526 1998.0261 117.0149 -206441.5906 18150.5392 111.1627 0.0000 34347.7939 -148918.5114 299.9678 -183266.3053 -148820.6454 300.2637 176.4741 209.3525 557732.6980 16.8917 16.5993 PRESSURE: 166680 115.177 80.2108 -262.732 80.0802 -106.949 133.29 -133.303 -112.384 166.901 GPRESSURE: 166680 124.687 115.291 -265.677 -28.7811 -93.3936 111.441 -105.891 -92.6364 249.835 PRESSAVG: 166680 -7.46374 -56.274 -69.7609 -60.6457 34.9023 175.514 15.6983 -83.0826 70.6206 GPRESSAVG: 166680 4.20438 -61.0025 -51.7237 -57.0547 27.673 173.25 4.65141 -77.9583 66.9855 TIMING: 166680 CPU: 505.643, 0.00296735/step Wall: 505.643, 0.00296735/step, 0.274744 hours remaining, 205.917969 MB of memory in use. ENERGY: 166680 715.9711 2094.9626 1968.3469 116.0279 -206139.3544 18021.0096 104.6945 0.0000 34301.3260 -148817.0157 299.5620 -183118.3418 -148719.9328 300.1841 58.3763 93.7094 557431.9810 32.6864 32.9543 PRESSURE: 166720 -252.449 75.6359 111.173 107.009 -19.1566 185.351 263.123 76.6344 -362.499 GPRESSURE: 166720 -236.596 70.9759 67.0712 125.887 18.3858 93.5482 294.403 50.5714 -321.285 PRESSAVG: 166720 -72.349 51.4438 -60.3526 75.9987 -48.5439 222.125 86.3078 47.1369 40.2485 GPRESSAVG: 166720 -74.8507 62.0418 -63.4344 66.5811 -49.8126 235.642 82.6261 34.3053 42.4253 TIMING: 166720 CPU: 505.76, 0.00292358/step Wall: 505.76, 0.00292358/step, 0.270659 hours remaining, 205.917969 MB of memory in use. ENERGY: 166720 719.2873 2021.8134 1993.5912 108.4933 -205748.3055 17572.4132 105.0601 0.0000 34394.8388 -148832.8082 300.3787 -183227.6470 -148730.8048 299.4589 -211.3683 -179.8316 558624.3705 -26.8814 -27.4127 PRESSURE: 166760 -18.4026 -130.458 172.88 -127.886 -244.309 -243.771 268.15 -168.53 6.79743 GPRESSURE: 166760 9.67765 -115.255 231.713 -102.748 -189.505 -169.456 179.54 -95.0374 43.8993 PRESSAVG: 166760 110.235 -8.24546 24.8158 2.73579 -89.267 -17.2113 156.413 -25.2042 84.4087 GPRESSAVG: 166760 111.47 -8.27356 25.9736 3.26134 -86.8759 -15.7416 167.568 -16.8762 81.7317 TIMING: 166760 CPU: 505.879, 0.00295624/step Wall: 505.879, 0.00295624/step, 0.273649 hours remaining, 205.917969 MB of memory in use. ENERGY: 166760 761.6640 2016.4363 1971.0904 116.4348 -206087.9026 17886.3522 108.1196 0.0000 34301.1790 -148926.6264 299.5607 -183227.8054 -148830.9216 300.1072 -85.3047 -45.3094 557229.5915 35.1256 35.4420 PRESSURE: 166800 17.3444 -129.257 -6.88337 -137.394 9.72157 -167.239 -11.4445 5.86092 -296.411 GPRESSURE: 166800 94.8769 -96.1914 -5.43822 -208.567 -7.91234 -187.508 1.38806 -16.2146 -263.984 PRESSAVG: 166800 -46.1233 -137.86 -23.3254 -150.211 27.3792 -138.82 30.496 -23.1211 -9.59599 GPRESSAVG: 166800 -42.6212 -135.35 -27.4787 -156.954 24.3889 -146.062 29.075 -30.9113 -11.0033 TIMING: 166800 CPU: 505.995, 0.00291673/step Wall: 505.995, 0.00291673/step, 0.26996 hours remaining, 205.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 166800 719.4672 2050.0008 1971.3734 120.8637 -205497.6723 17592.9401 103.9846 0.0000 34067.3391 -148871.7033 297.5185 -182939.0424 -148774.9842 299.8282 -89.7817 -59.0065 557355.4413 -9.4467 -9.7452 PRESSURE: 166840 -102.18 -61.8458 305.604 -14.4084 -84.9836 -235.452 178.885 15.8609 12.1635 GPRESSURE: 166840 -17.0641 -84.7467 379.332 3.75992 -73.0064 -160.791 141.301 -100.482 27.7095 PRESSAVG: 166840 66.4432 14.3737 75.582 37.8229 -19.3062 -210.202 18.7897 5.51525 -36.8069 GPRESSAVG: 166840 64.1426 14.6099 72.769 41.5553 -23.8945 -213.176 16.0824 10.9089 -29.9672 TIMING: 166840 CPU: 506.112, 0.00290893/step Wall: 506.112, 0.00290893/step, 0.269206 hours remaining, 205.917969 MB of memory in use. ENERGY: 166840 738.0719 2035.0165 1965.5873 114.3836 -205734.4578 17822.1794 117.7726 0.0000 34164.2902 -148777.1563 298.3652 -182941.4466 -148679.9831 299.2324 -58.3334 -20.7870 557846.6279 3.4434 3.4270 PRESSURE: 166880 -5.98722 -131.81 281.479 -96.4073 22.2254 -126.118 89.2236 92.8934 -55.6866 GPRESSURE: 166880 103.634 -168.697 369.749 -102.245 -0.341505 -75.1436 71.8803 72.1349 -45.2641 PRESSAVG: 166880 -20.085 -130.49 267.218 -92.5707 19.6216 -143.459 98.6678 99.7025 -119.193 GPRESSAVG: 166880 -24.9607 -131.86 273.402 -100.179 20.3323 -146.787 103.595 106.089 -116.984 TIMING: 166880 CPU: 506.229, 0.00293283/step Wall: 506.229, 0.00293283/step, 0.271384 hours remaining, 205.917969 MB of memory in use. ENERGY: 166880 726.8806 2083.6076 1986.6936 113.7204 -206259.9494 17970.3825 116.8769 0.0000 34423.3686 -148838.4193 300.6278 -183261.7879 -148742.6143 298.8018 -13.1495 19.3427 556838.9865 -39.8855 -40.5376 PRESSURE: 166920 28.9426 -17.4242 14.2002 31.1591 237.334 85.9814 -102.919 201.967 -16.1537 GPRESSURE: 166920 91.9148 -113.95 6.7789 52.1024 226.311 13.8374 -131.831 222.696 32.1078 PRESSAVG: 166920 -22.7587 -74.8953 185.137 -30.9215 142.218 47.0694 23.9804 210.011 -136.725 GPRESSAVG: 166920 -23.1137 -78.753 179.157 -21.7579 148.838 50.2072 19.3993 208.949 -142.689 TIMING: 166920 CPU: 506.346, 0.00294104/step Wall: 506.346, 0.00294104/step, 0.272112 hours remaining, 205.917969 MB of memory in use. ENERGY: 166920 755.7564 2070.4542 1959.1196 106.4049 -206175.7733 17948.5831 116.1156 0.0000 34478.4013 -148740.9382 301.1085 -183219.3395 -148640.6605 299.4694 83.3744 116.7778 556953.1265 -5.7553 -5.6550 PRESSURE: 166960 56.2219 -280.896 -99.9228 -217.995 -176.106 21.9971 -155.995 89.3559 -199.809 GPRESSURE: 166960 75.4423 -258.056 -127.049 -300.002 -113.579 -22.5332 -116.603 185.107 -194.004 PRESSAVG: 166960 204.682 -142.581 94.2075 -90.234 -13.4091 -3.40042 -4.48071 76.9988 -79.4243 GPRESSAVG: 166960 208.188 -137.366 102.468 -98.7076 -10.1434 2.51496 -7.43434 71.3398 -85.9516 TIMING: 166960 CPU: 506.464, 0.00292943/step Wall: 506.464, 0.00292943/step, 0.271005 hours remaining, 205.917969 MB of memory in use. ENERGY: 166960 736.4498 2091.5087 1957.5965 108.2341 -205761.6662 17518.6994 119.0195 0.0000 34469.7216 -148760.4365 301.0327 -183230.1581 -148669.9084 300.4142 -106.5646 -77.3801 557254.7958 37.2829 37.3644 PRESSURE: 167000 -282.119 77.9961 91.8024 181.673 -54.8398 -28.3301 114.364 -53.4066 -30.9379 GPRESSURE: 167000 -256.268 124.293 98.6732 100.575 -52.8782 -80.9299 103.617 -30.5213 34.7827 PRESSAVG: 167000 -60.2809 -184.498 37.6454 -106.793 35.5405 -82.7339 22.1561 -61.5874 7.46514 GPRESSAVG: 167000 -64.0099 -184.558 34.6285 -97.6933 30.1869 -89.9306 23.3773 -57.8041 16.3571 TIMING: 167000 CPU: 506.582, 0.00296735/step Wall: 506.582, 0.00296735/step, 0.27448 hours remaining, 205.917969 MB of memory in use. ENERGY: 167000 755.1172 2058.0513 1981.2213 110.8026 -205506.3004 17269.7729 115.7408 0.0000 34516.0871 -148699.5072 301.4376 -183215.5944 -148599.1640 299.8243 -122.6324 -91.4545 556978.8101 -5.7584 -5.8219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 167000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 167000 WRITING COORDINATES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 167000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 167040 163.729 -106.12 -328.84 9.58198 -167.019 -53.1041 -291.443 -103.742 -103.732 GPRESSURE: 167040 155.658 -35.3984 -253.297 -46.8882 -89.7468 33.2746 -240.182 -170.81 -65.0424 PRESSAVG: 167040 -80.5453 -60.6894 -164.661 57.1829 1.9043 -43.2997 -120.917 -86.6232 71.7851 GPRESSAVG: 167040 -73.1281 -57.6322 -159.983 55.6297 -1.92082 -42.0424 -119.138 -91.2506 68.1855 TIMING: 167040 CPU: 506.732, 0.00375054/step Wall: 506.732, 0.00375055/step, 0.346884 hours remaining, 205.917969 MB of memory in use. ENERGY: 167040 765.8509 2023.3545 1983.4137 115.1461 -205606.9185 17532.6814 115.5115 0.0000 34335.4516 -148735.5088 299.8600 -183070.9603 -148644.7693 300.9734 -35.6741 0.2896 556437.4243 -2.2853 -2.2878 PRESSURE: 167080 157.685 -251.456 -78.924 -148.868 -125.455 -24.9493 -92.927 -53.4902 219.935 GPRESSURE: 167080 115.726 -199.631 -57.2016 -147.267 -24.8955 87.9709 -132.878 -88.4755 245.792 PRESSAVG: 167080 103.603 -165.705 -99.0582 -49.777 -19.4157 27.5023 -88.6039 -26.5771 -28.1148 GPRESSAVG: 167080 98.2843 -169.277 -98.1094 -41.4901 -12.7658 22.9321 -88.3224 -14.7525 -28.8176 TIMING: 167080 CPU: 506.85, 0.00294078/step Wall: 506.85, 0.00294078/step, 0.271957 hours remaining, 205.917969 MB of memory in use. ENERGY: 167080 696.5624 2045.7025 1969.4851 110.1140 -205847.6322 17671.3109 110.7238 0.0000 34513.7264 -148730.0072 301.4170 -183243.7336 -148626.6746 299.9637 84.0550 112.2073 556320.1035 18.6908 18.9003 PRESSURE: 167120 0.662545 -121.732 162.131 -57.6047 1.35882 -43.8619 158.462 -48.2984 51.8151 GPRESSURE: 167120 25.514 -149.827 90.4132 -62.1377 119.018 -63.8891 181.158 -19.597 15.0535 PRESSAVG: 167120 105.131 -159.469 49.0209 -70.5797 -115.802 17.6952 29.8838 0.901916 -13.0847 GPRESSAVG: 167120 104.333 -170.495 43.7145 -79.5348 -119.423 19.2665 32.9899 -7.59833 -8.53007 TIMING: 167120 CPU: 506.967, 0.00293211/step Wall: 506.967, 0.00293211/step, 0.271123 hours remaining, 205.917969 MB of memory in use. ENERGY: 167120 799.1025 2090.7350 1951.4185 112.7048 -205674.1568 17722.0346 105.8160 0.0000 34202.9558 -148689.3896 298.7029 -182892.3454 -148594.2149 299.7038 17.9455 53.1953 555692.7668 -7.9185 -7.8732 PRESSURE: 167160 -5.62784 -5.83276 22.8142 -28.1742 -131.076 -100.66 4.63706 -41.0817 -49.3538 GPRESSURE: 167160 -1.88631 6.48598 -15.7287 -4.78651 -52.6404 -83.9011 28.9822 -57.5498 -24.3346 PRESSAVG: 167160 -113.466 -30.9122 95.6642 -16.3678 73.6244 -73.131 96.4529 -52.9872 -7.82535 GPRESSAVG: 167160 -106.978 -16.8545 91.6552 -17.5168 76.2491 -73.664 89.9139 -48.4645 -15.922 TIMING: 167160 CPU: 507.086, 0.00296761/step Wall: 507.086, 0.00296761/step, 0.274372 hours remaining, 205.917969 MB of memory in use. ENERGY: 167160 762.3015 2016.6421 1976.9521 110.8328 -205863.3175 17758.5033 111.6669 0.0000 34445.8293 -148680.5895 300.8240 -183126.4188 -148580.8612 299.8327 -62.0192 -26.2871 556658.1481 -15.8889 -15.5501 PRESSURE: 167200 -11.8045 159.081 146.051 114.594 -304.292 32.3736 115.39 139.472 44.6126 GPRESSURE: 167200 90.0115 153.934 96.3424 181.938 -277.455 -38.618 112.018 138.651 7.45757 PRESSAVG: 167200 50.9037 -19.4786 69.2852 -59.2547 -11.3892 19.5132 25.2095 102.248 5.52513 GPRESSAVG: 167200 49.3473 -24.7516 69.6803 -54.4996 -12.6774 19.919 27.3297 96.6422 8.97026 TIMING: 167200 CPU: 507.203, 0.00293363/step Wall: 507.203, 0.00293363/step, 0.271198 hours remaining, 205.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 167200 726.4048 2065.9888 1994.9696 116.5041 -205540.6210 17671.8934 124.2108 0.0000 34192.3361 -148648.3134 298.6102 -182840.6495 -148552.7592 299.8993 -90.4946 -59.9954 557434.5009 15.0132 15.2134 PRESSURE: 167240 46.7951 97.0724 -12.6448 38.5028 57.2132 -193.241 36.9212 -88.9332 -18.7471 GPRESSURE: 167240 86.4511 74.6046 -1.45272 69.9393 89.7355 -330.63 17.1253 18.0135 2.41848 PRESSAVG: 167240 132.479 35.3998 -41.4209 -13.0659 -9.25663 -99.3817 -24.9696 9.62179 49.3002 GPRESSAVG: 167240 132.293 41.0757 -35.3065 -22.5815 -8.428 -96.2242 -19.8384 8.56899 49.1011 TIMING: 167240 CPU: 507.322, 0.00295374/step Wall: 507.322, 0.00295374/step, 0.273024 hours remaining, 205.917969 MB of memory in use. ENERGY: 167240 746.8973 2075.5223 1969.3593 115.5579 -205995.8778 17873.5785 112.6681 0.0000 34371.0832 -148731.2113 300.1712 -183102.2945 -148641.5144 300.1178 28.4204 59.5350 557354.3194 57.5076 57.6555 PRESSURE: 167280 -131.072 173.52 -114.078 97.3684 -61.1445 97.4005 28.797 156.755 -72.8699 GPRESSURE: 167280 -84.421 124.542 -121.302 97.7766 -52.8719 87.8341 54.0753 244.101 -44.8667 PRESSAVG: 167280 96.8575 136.039 -52.6617 59.7655 -98.8842 -107.063 49.6562 -26.0808 -28.6961 GPRESSAVG: 167280 95.3833 136.205 -55.471 55.1264 -97.4168 -110.876 47.666 -13.5013 -28.2134 TIMING: 167280 CPU: 507.438, 0.00291714/step Wall: 507.438, 0.00291713/step, 0.269608 hours remaining, 205.917969 MB of memory in use. ENERGY: 167280 722.7623 2102.9146 1990.7593 127.7645 -205910.3549 17748.3821 103.8360 0.0000 34271.4369 -148842.4993 299.3010 -183113.9362 -148752.3632 299.1715 -88.3621 -60.7198 558011.5964 -10.2410 -10.0823 PRESSURE: 167320 92.723 26.5338 130.81 24.9965 149.837 -100.874 272.109 -73.8013 -99.705 GPRESSURE: 167320 122.832 25.8852 96.6046 23.9278 171.032 -170.817 258.72 -0.0648179 -58.1443 PRESSAVG: 167320 -29.0168 148.337 -6.91507 113.301 143.293 10.0651 139.974 61.0615 -140.986 GPRESSAVG: 167320 -30.3993 150.537 -13.7823 123.24 139.184 6.25405 142.755 61.889 -136.645 TIMING: 167320 CPU: 507.555, 0.00292882/step Wall: 507.555, 0.00292882/step, 0.270656 hours remaining, 205.917969 MB of memory in use. ENERGY: 167320 707.5057 2051.4112 1968.5017 119.6829 -205808.9296 17744.0230 108.2818 0.0000 34310.3201 -148799.2031 299.6406 -183109.5233 -148698.9443 299.5366 47.6183 78.5734 557686.1106 -8.9033 -9.2867 PRESSURE: 167360 -308.375 -52.8906 47.442 18.4013 -52.7036 -53.8987 61.7454 -25.0292 -55.4417 GPRESSURE: 167360 -279.794 -98.2332 74.2611 -38.8008 -41.0494 -109.89 -19.2667 23.5201 6.7286 PRESSAVG: 167360 -100.328 -53.7713 -30.7341 -26.7216 45.6792 -59.9251 45.0408 -33.588 8.62986 GPRESSAVG: 167360 -102.278 -52.4434 -21.0452 -40.3595 46.6698 -55.1582 38.1291 -41.0052 9.53243 TIMING: 167360 CPU: 507.671, 0.00290246/step Wall: 507.671, 0.00290246/step, 0.268187 hours remaining, 205.917969 MB of memory in use. ENERGY: 167360 708.0877 2112.1323 1971.2128 111.7065 -205648.0647 17527.7635 107.7093 0.0000 34284.3443 -148825.1082 299.4137 -183109.4526 -148729.9345 298.6800 -138.8402 -104.7049 557907.4889 -15.3396 -15.3586 PRESSURE: 167400 -75.2091 -8.09108 185.495 71.8154 335.748 162.923 69.5725 163.892 172.16 GPRESSURE: 167400 -26.6501 16.6626 209.23 62.2336 348.909 197.335 9.79084 95.3428 191.251 PRESSAVG: 167400 -91.7367 -87.4612 113.177 0.543111 81.3154 86.7741 68.2704 105.764 161.532 GPRESSAVG: 167400 -89.4459 -94.1303 113.629 4.41741 82.7992 84.8121 69.9224 105.998 159.076 TIMING: 167400 CPU: 507.789, 0.00294003/step Wall: 507.789, 0.00294003/step, 0.271626 hours remaining, 205.917969 MB of memory in use. ENERGY: 167400 720.8723 2046.2961 1994.1925 99.9841 -205535.1573 17623.8519 109.4108 0.0000 34074.2531 -148866.2964 297.5789 -182940.5495 -148769.2136 298.2753 144.2328 171.1699 557274.3102 50.3704 50.8098 PRESSURE: 167440 -174.454 -85.7039 366.299 -36.6783 -232.095 179.817 151.71 123.964 148.339 GPRESSURE: 167440 -173.545 -74.6161 383.216 -30.4991 -138.095 208.261 73.7487 66.2986 155.478 PRESSAVG: 167440 -41.3669 -29.874 197.253 40.0035 52.1373 84.6368 20.839 48.9135 -74.6809 GPRESSAVG: 167440 -43.532 -38.094 190.12 60.2939 53.0215 97.6427 24.154 46.9597 -72.1646 TIMING: 167440 CPU: 507.906, 0.00293118/step Wall: 507.906, 0.00293118/step, 0.270776 hours remaining, 205.917969 MB of memory in use. ENERGY: 167440 739.3109 2055.2580 1987.0715 118.6255 -205510.9430 17464.0656 120.3070 0.0000 34164.3022 -148862.0024 298.3653 -183026.3046 -148764.8303 298.7520 -86.0701 -52.0540 557460.8256 -21.3035 -20.8917 PRESSURE: 167480 -380.404 137.314 243.941 192.118 -41.1473 2.88245 52.4108 23.9836 241.197 GPRESSURE: 167480 -392.907 196.937 130.908 164.163 51.9506 -27.8237 86.0018 60.5459 268.141 PRESSAVG: 167480 -308.691 3.91976 293.066 57.882 -2.65633 65.2227 79.835 36.386 394.386 GPRESSAVG: 167480 -304.254 9.15124 300.051 43.4992 -5.10309 57.9579 82.0757 37.3507 392.543 TIMING: 167480 CPU: 508.023, 0.00290924/step Wall: 508.023, 0.00290924/step, 0.268716 hours remaining, 205.917969 MB of memory in use. ENERGY: 167480 735.1044 2048.2259 1954.5130 106.6669 -205607.3360 17549.8917 114.8535 0.0000 34290.4638 -148807.6169 299.4671 -183098.0807 -148707.9557 299.3954 -60.1181 -24.2718 557061.6225 27.6797 27.7284 PRESSURE: 167520 -62.4063 212.888 276.828 241.624 -19.9625 -11.6156 91.5079 71.6671 0.557066 GPRESSURE: 167520 -88.0893 258.136 259.457 150.701 13.6137 -53.6633 47.2399 126.741 97.9699 PRESSAVG: 167520 -40.3101 59.6817 197.466 111.532 -10.1298 22.784 11.2789 90.7138 12.9441 GPRESSAVG: 167520 -41.972 60.3325 197.295 115.81 -15.5252 20.4894 7.50735 91.0321 18.166 TIMING: 167520 CPU: 508.139, 0.00291868/step Wall: 508.139, 0.00291868/step, 0.269556 hours remaining, 205.917969 MB of memory in use. ENERGY: 167520 728.6174 2109.4475 1966.8202 112.1201 -205653.6765 17564.1213 113.0016 0.0000 34254.9316 -148804.6168 299.1568 -183059.5484 -148708.0873 298.5890 -27.2706 7.8314 557137.8972 -12.4986 -13.1104 PRESSURE: 167560 282.508 -39.6435 107.644 -37.3835 -388.501 95.0863 88.5889 204.421 214.908 GPRESSURE: 167560 316.129 -37.7078 109.162 52.3632 -334.322 65.2372 131.384 193.539 245.867 PRESSAVG: 167560 122.583 110.479 109.31 116.476 -167.947 -6.69563 1.95936 83.275 87.0185 GPRESSAVG: 167560 121.353 105.957 104.343 115.745 -159.73 -7.90933 16.9386 85.2007 80.0886 TIMING: 167560 CPU: 508.257, 0.00294347/step Wall: 508.257, 0.00294347/step, 0.271813 hours remaining, 205.917969 MB of memory in use. ENERGY: 167560 714.8491 2095.5004 1991.3045 120.4516 -206095.7687 17879.4253 116.3137 0.0000 34337.8545 -148840.0696 299.8810 -183177.9241 -148747.0809 300.4867 36.3052 75.8914 556236.5327 13.8848 13.9039 PRESSURE: 167600 108.016 42.4523 -12.5429 56.9638 239.268 -17.3463 64.8986 5.35449 119.612 GPRESSURE: 167600 147.817 -53.6168 -50.5393 67.6762 215.487 -2.99948 -19.1875 46.5311 215.242 PRESSAVG: 167600 57.5204 -1.80797 -129.888 3.05187 -42.1148 -37.1979 -85.1931 21.6282 -23.4637 GPRESSAVG: 167600 56.8136 0.738185 -132.364 8.40886 -45.0517 -36.1192 -94.1755 15.1946 -19.882 TIMING: 167600 CPU: 508.374, 0.00291371/step Wall: 508.374, 0.00291371/step, 0.269033 hours remaining, 205.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 167600 722.6461 2032.1996 1984.8855 120.9714 -206096.9609 17887.8000 116.7402 0.0000 34382.1101 -148849.6081 300.2675 -183231.7181 -148753.3079 299.6881 155.6321 192.8489 556576.6598 -2.6860 -2.7067 PRESSURE: 167640 37.5854 78.0655 -18.9919 54.9321 -106.473 203.586 19.3367 168.458 152.782 GPRESSURE: 167640 129.871 103.681 -77.9852 32.3667 -75.2556 302.343 49.7208 87.0544 135.85 PRESSAVG: 167640 9.95714 30.5009 -88.9986 24.8826 -98.7256 141.889 -27.6051 128.617 58.3801 GPRESSAVG: 167640 9.47816 25.649 -95.4314 22.5653 -96.7702 143.476 -27.4833 132.164 56.6037 TIMING: 167640 CPU: 508.49, 0.00289964/step Wall: 508.49, 0.00289964/step, 0.267701 hours remaining, 205.917969 MB of memory in use. ENERGY: 167640 728.1091 2066.8901 1962.0901 114.0667 -205811.8566 17654.8194 113.8443 0.0000 34418.2767 -148753.7602 300.5834 -183172.0368 -148657.3887 299.4861 27.9650 63.4883 557092.4515 -10.1295 -10.2294 PRESSURE: 167680 268.015 79.2575 45.1571 32.581 143.64 -42.2924 113.792 -60.8682 50.3762 GPRESSURE: 167680 227.66 -6.74534 45.6703 -35.2232 170.712 -29.9891 88.2124 -54.2439 160.157 PRESSAVG: 167680 88.9448 77.6685 27.1171 41.4667 -29.4545 97.5566 75.8601 67.7822 -100.352 GPRESSAVG: 167680 90.8304 81.9527 24.9987 34.9616 -31.3885 92.2714 74.884 69.3082 -100.449 TIMING: 167680 CPU: 508.606, 0.00290214/step Wall: 508.606, 0.00290214/step, 0.2679 hours remaining, 205.917969 MB of memory in use. ENERGY: 167680 747.1929 2061.6493 1997.1502 114.0664 -205959.6368 18012.4957 107.0265 0.0000 34123.6414 -148796.4144 298.0102 -182920.0558 -148703.5155 298.7795 154.0102 186.1768 557216.0791 -13.6206 -13.6691 PRESSURE: 167720 66.1823 66.5663 -117.002 -10.7208 273.145 -10.5717 -36.5475 -76.1736 120.092 GPRESSURE: 167720 103.672 79.275 -133.082 -70.5427 313.869 -63.5395 80.6833 -104.488 143.118 PRESSAVG: 167720 -6.48746 58.8244 -77.1827 -6.16991 84.1194 36.1968 2.80791 6.54196 46.4086 GPRESSAVG: 167720 -10.6168 56.8545 -65.9018 -2.81099 84.8017 36.5478 5.27663 11.9132 50.6664 TIMING: 167720 CPU: 508.721, 0.00288281/step Wall: 508.721, 0.00288281/step, 0.266083 hours remaining, 205.917969 MB of memory in use. ENERGY: 167720 710.7077 2032.8865 1960.3764 111.8404 -206182.5378 18004.5547 99.5337 0.0000 34442.7781 -148819.8603 300.7973 -183262.6383 -148730.9507 299.2192 153.1401 186.8865 556904.3469 41.3469 41.6171 PRESSURE: 167760 78.0111 -146.716 11.1288 -204.927 128.12 76.6724 62.2432 23.7845 53.2169 GPRESSURE: 167760 125.454 -146.853 -50.1206 -146.018 150.016 0.780323 24.2369 103.561 82.2006 PRESSAVG: 167760 -45.5439 -45.3854 -57.3821 -117.198 77.4053 -64.2018 10.2808 -134.808 11.8956 GPRESSAVG: 167760 -41.0106 -46.1012 -47.2373 -112.547 76.3814 -60.815 0.25391 -142.595 7.39962 TIMING: 167760 CPU: 508.836, 0.00287122/step Wall: 508.836, 0.00287122/step, 0.264981 hours remaining, 205.917969 MB of memory in use. ENERGY: 167760 736.8102 2035.2028 1976.1925 108.1882 -206433.4171 18078.6156 101.8298 0.0000 34413.1882 -148983.3899 300.5389 -183396.5781 -148884.0500 299.4424 86.4493 119.2236 556680.3253 14.5857 14.2568 PRESSURE: 167800 -298.681 81.1832 -50.8093 39.982 -27.5478 -183.815 -123.877 -225.822 -26.3838 GPRESSURE: 167800 -221.441 85.1546 -155.569 59.8221 -23.0332 -324.688 -41.1259 -143.817 0.187293 PRESSAVG: 167800 -12.5197 80.2523 8.59775 34.2415 -82.242 -26.7811 3.01721 -71.1305 103.056 GPRESSAVG: 167800 -16.4209 82.9923 -9.57682 17.856 -75.3664 -29.7754 13.1389 -68.5794 100.632 TIMING: 167800 CPU: 508.952, 0.00290996/step Wall: 508.952, 0.00290996/step, 0.268525 hours remaining, 205.917969 MB of memory in use. ENERGY: 167800 699.2107 2022.6976 1975.4466 119.7114 -206006.1958 17810.4270 112.8565 0.0000 34301.9110 -148963.9350 299.5671 -183265.8460 -148862.5905 298.8374 -117.5375 -81.4290 557217.6315 2.7647 2.9481 PRESSURE: 167840 328.147 -2.34236 98.6139 -79.3663 89.5557 66.1485 -39.4763 -40.8275 -87.7826 GPRESSURE: 167840 273.207 66.7671 45.8801 -91.0528 135.966 3.25567 77.5248 -51.3707 22.9505 PRESSAVG: 167840 26.9757 22.7658 62.3611 -37.0249 41.562 83.2874 -55.6822 10.6455 -215.635 GPRESSAVG: 167840 24.0311 15.8998 76.8833 -24.5329 34.3671 85.0351 -55.3502 10.9818 -205.615 TIMING: 167840 CPU: 509.068, 0.00290008/step Wall: 509.068, 0.00290009/step, 0.267581 hours remaining, 205.917969 MB of memory in use. ENERGY: 167840 693.1412 2017.8644 1974.2425 89.3072 -206236.3548 18129.5732 110.0814 0.0000 34355.8202 -148866.3247 300.0379 -183222.1450 -148772.2429 298.1343 109.9733 144.0414 556960.1982 -49.0326 -49.0723 PRESSURE: 167880 149.301 -35.5519 78.8861 -71.7378 267.416 231.67 -61.9628 181.624 -79.5207 GPRESSURE: 167880 174.677 -145.048 99.6982 -108.515 280.588 229.879 -74.3984 159.45 -25.3351 PRESSAVG: 167880 46.8358 32.804 187.507 -23.6038 103.508 88.2986 49.8922 7.39859 -29.1171 GPRESSAVG: 167880 56.6035 34.4533 185.237 -26.4299 104.282 86.5652 43.3248 10.7844 -38.5285 TIMING: 167880 CPU: 509.185, 0.0029062/step Wall: 509.185, 0.0029062/step, 0.268113 hours remaining, 205.917969 MB of memory in use. ENERGY: 167880 701.5780 2130.6170 1956.9920 111.0546 -205956.4572 17838.0131 115.1633 0.0000 34250.7289 -148852.3103 299.1201 -183103.0391 -148765.3550 299.9786 112.3987 143.3099 556456.7466 40.4089 40.7856 PRESSURE: 167920 -182.338 74.4099 180.166 86.7417 21.411 22.0788 89.3955 80.7113 -98.6633 GPRESSURE: 167920 -154.554 139.247 250.865 14.9773 28.0732 59.4458 -0.584613 15.8639 -28.2662 PRESSAVG: 167920 31.6709 -49.1817 112.828 -66.5573 -20.8007 28.6665 -20.6682 43.219 -14.864 GPRESSAVG: 167920 33.2675 -37.3805 112.26 -72.5138 -24.0884 30.1752 -26.9676 42.7714 -12.7522 TIMING: 167920 CPU: 509.301, 0.00291817/step Wall: 509.301, 0.00291817/step, 0.269185 hours remaining, 205.917969 MB of memory in use. ENERGY: 167920 690.2073 2105.4175 1977.2904 106.3759 -205557.0500 17440.0906 110.8256 0.0000 34243.8343 -148883.0083 299.0599 -183126.8426 -148797.2302 298.8697 -86.5302 -51.5824 556912.0323 -1.3313 -1.1910 PRESSURE: 167960 -288.532 -78.6116 13.6062 2.42606 -376.459 15.5062 -13.6396 36.8294 -258.277 GPRESSURE: 167960 -296.325 -146.186 66.6542 15.0512 -334.683 46.2606 -45.2788 -1.62181 -200.426 PRESSAVG: 167960 -61.6041 -26.5885 -3.69454 23.4066 -45.3585 -110.517 -54.6318 -72.2363 -36.6137 GPRESSAVG: 167960 -67.9392 -27.614 -6.86126 32.9557 -39.3434 -118.596 -41.5145 -70.0577 -36.8694 TIMING: 167960 CPU: 509.417, 0.00290296/step Wall: 509.417, 0.00290296/step, 0.26775 hours remaining, 205.917969 MB of memory in use. ENERGY: 167960 709.0485 2049.4631 1954.2143 113.1366 -205341.8034 17180.0789 110.2664 0.0000 34304.9299 -148920.6657 299.5935 -183225.5956 -148823.0801 300.2679 -307.7561 -277.1447 558179.1887 -47.8587 -48.0506 PRESSURE: 168000 159.229 -25.0079 -92.4257 44.1664 -98.0471 -137.809 -31.0917 -104.556 55.1092 GPRESSURE: 168000 162.557 -95.0089 -5.02079 86.2862 -31.7006 -69.8861 -56.2511 -22.4864 71.9771 PRESSAVG: 168000 -22.6824 -80.4967 -70.7768 -8.17944 77.9067 7.26923 -54.908 42.4283 -80.1843 GPRESSAVG: 168000 -26.6955 -95.2045 -66.839 -5.47327 75.5341 21.7049 -57.9168 47.7549 -72.7236 TIMING: 168000 CPU: 509.534, 0.00290853/step Wall: 509.534, 0.00290853/step, 0.268231 hours remaining, 205.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 168000 683.1934 2077.9251 1949.1405 112.0316 -206005.6596 17829.2230 104.3188 0.0000 34235.2410 -149014.5863 298.9849 -183249.8273 -148917.2360 299.6424 38.7639 67.6111 557123.0785 -8.3200 -7.9617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 168000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 168000 WRITING COORDINATES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 168000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 168040 -262.304 -112.004 -70.7734 -43.2164 -85.8908 -89.4936 28.9832 -126.844 -181.014 GPRESSURE: 168040 -197.725 -138.757 -100.817 -38.5629 -115.027 -41.8065 -5.44995 -203.04 -114.264 PRESSAVG: 168040 72.9334 -99.2373 -68.2003 -33.557 -7.67439 -43.4047 18.2745 -45.3778 9.48982 GPRESSAVG: 168040 80.71 -93.8728 -73.7789 -40.1795 -9.53333 -44.8943 14.4509 -58.9656 4.39156 TIMING: 168040 CPU: 509.67, 0.00340622/step Wall: 509.67, 0.00340622/step, 0.314091 hours remaining, 206.042969 MB of memory in use. ENERGY: 168040 736.5244 2086.1401 1963.1088 115.3349 -206199.2085 17875.3298 115.7709 0.0000 34352.4978 -148954.5018 300.0089 -183306.9996 -148866.5068 299.7692 -176.4031 -142.3387 557811.3030 24.9163 25.1894 PRESSURE: 168080 64.0294 -26.3626 -224.603 3.77088 54.6962 12.6548 -109.931 -77.1298 6.33518 GPRESSURE: 168080 92.3688 -74.8144 -305.83 26.2042 78.538 74.8759 -137.819 -2.49396 49.1514 PRESSAVG: 168080 -56.157 -140.729 -63.5606 -79.4135 -13.4459 0.376615 48.0948 -74.2917 -110.36 GPRESSAVG: 168080 -58.9155 -129.62 -62.3022 -87.6845 -7.46355 -3.85168 44.5051 -65.6701 -113.416 TIMING: 168080 CPU: 509.787, 0.00293529/step Wall: 509.787, 0.00293529/step, 0.270633 hours remaining, 206.042969 MB of memory in use. ENERGY: 168080 680.7881 2037.7982 1951.6948 112.0350 -206056.0960 17799.7618 123.4862 0.0000 34414.7322 -148935.7998 300.5524 -183350.5320 -148834.1625 299.5860 41.6869 73.3527 557114.3417 -59.9876 -59.9316 PRESSURE: 168120 126.595 -18.5078 -173.504 -73.8421 73.1361 86.8871 -20.0091 6.75133 309.73 GPRESSURE: 168120 184.625 -45.909 -212.676 -17.3136 88.397 2.71562 -53.9963 -46.7578 328.844 PRESSAVG: 168120 37.2434 -12.4082 -169.798 -27.247 -111.575 81.9633 -28.6325 6.26204 43.73 GPRESSAVG: 168120 40.6229 -9.8236 -176.307 -20.0823 -113.613 82.7975 -14.2088 -5.49431 42.5174 TIMING: 168120 CPU: 509.905, 0.00294343/step Wall: 509.905, 0.00294343/step, 0.271352 hours remaining, 206.042969 MB of memory in use. ENERGY: 168120 713.6592 2021.8559 1982.8705 104.2788 -206191.4197 18013.1258 118.0019 0.0000 34362.3368 -148875.2909 300.0948 -183237.6277 -148785.0126 299.9632 169.8205 200.6222 556758.7770 -10.2006 -10.1575 PRESSURE: 168160 37.92 -81.4079 -148.44 -195.896 -83.3134 112.935 -128.367 94.3328 43.331 GPRESSURE: 168160 41.8584 -62.4475 -169.997 -66.2201 -7.51045 105.994 -71.5047 58.615 67.5323 PRESSAVG: 168160 17.5355 -54.5586 -237.317 -146.653 50.7229 85.3569 -160.651 7.86343 -27.7931 GPRESSAVG: 168160 15.4783 -62.7087 -227.947 -147.926 47.5415 83.8949 -172.705 11.2776 -21.9445 TIMING: 168160 CPU: 510.022, 0.00291147/step Wall: 510.022, 0.00291146/step, 0.268372 hours remaining, 206.042969 MB of memory in use. ENERGY: 168160 730.8818 2103.2391 1960.3822 111.9387 -205818.0976 17827.1659 116.5783 0.0000 34108.3556 -148859.5559 297.8768 -182967.9115 -148769.5217 300.0439 -0.6875 33.9601 557973.0958 13.4884 13.6918 PRESSURE: 168200 -120.522 212.63 -42.889 114.602 -117.526 -119.852 -12.8441 21.7121 -132.94 GPRESSURE: 168200 -145.67 234.472 110.743 142.873 -96.6986 -92.1713 -39.4103 13.6398 -31.0643 PRESSAVG: 168200 17.084 13.0524 18.6452 -89.6981 -77.723 -7.94499 35.7671 50.7207 24.2362 GPRESSAVG: 168200 12.7465 9.09889 18.4275 -85.2454 -72.4555 -12.748 47.3655 56.077 22.532 TIMING: 168200 CPU: 510.14, 0.00296577/step Wall: 510.14, 0.00296578/step, 0.273346 hours remaining, 206.042969 MB of memory in use. ENERGY: 168200 705.1319 2049.6322 1968.4525 94.6598 -205712.2714 17538.6532 107.4634 0.0000 34402.5866 -148845.6916 300.4463 -183248.2782 -148757.7632 299.2463 -123.6626 -91.1445 557905.6567 -12.1343 -12.3923 PRESSURE: 168240 -61.0477 44.8884 41.756 34.7935 15.6493 102.44 57.2105 293.4 209.043 GPRESSURE: 168240 -21.4546 135.585 116.132 -55.7 43.6508 3.38812 -18.94 340.333 237.124 PRESSAVG: 168240 -75.1821 151.29 8.67056 90.8553 -25.9641 21.1453 27.5362 194.472 169.103 GPRESSAVG: 168240 -68.678 163.143 7.66575 85.134 -29.1106 25.6618 24.3467 190.127 166.143 TIMING: 168240 CPU: 510.258, 0.00294284/step Wall: 510.258, 0.00294284/step, 0.271199 hours remaining, 206.042969 MB of memory in use. ENERGY: 168240 721.2156 2008.8045 1968.0524 109.8085 -205783.4324 17608.4663 112.6730 0.0000 34432.6283 -148821.7838 300.7087 -183254.4121 -148724.4506 300.2264 54.5482 86.4400 557775.9420 22.6524 22.7849 PRESSURE: 168280 44.8939 -24.543 54.9763 6.9666 6.5749 24.7032 97.8304 94.0679 -22.4103 GPRESSURE: 168280 60.199 -81.8488 136.287 -54.0504 58.2829 7.58355 39.1015 84.1275 11.9934 PRESSAVG: 168280 -128.572 -56.4246 -25.0506 -43.2237 3.51209 -6.32967 -8.66074 130.675 104.501 GPRESSAVG: 168280 -130.763 -73.325 -22.3069 -33.5443 4.43466 -13.2473 -13.2318 133.59 106.438 TIMING: 168280 CPU: 510.374, 0.00289485/step Wall: 510.374, 0.00289485/step, 0.266745 hours remaining, 206.042969 MB of memory in use. ENERGY: 168280 713.9016 2025.8967 1954.0678 104.0978 -205642.4869 17726.0410 116.7914 0.0000 34247.7104 -148753.9803 299.0938 -183001.6907 -148661.0457 299.6139 9.6862 43.4917 558398.1068 -6.8531 -6.6301 LDB: ============= START OF LOAD BALANCING ============== 513.783 LDB: ============== END OF LOAD BALANCING =============== 513.783 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 513.785 PRESSURE: 168320 55.1888 15.5725 7.46884 64.6036 46.6208 258.749 74.8955 206.099 128.557 GPRESSURE: 168320 69.8536 86.6223 25.4729 70.8521 103.11 317.532 42.5293 192.879 141.937 PRESSAVG: 168320 -9.67898 55.7585 67.2487 97.5627 -22.5227 61.0459 132.47 76.8966 29.4313 GPRESSAVG: 168320 -9.5814 56.0295 67.5063 97.3336 -22.9979 67.8103 141.537 74.874 30.1234 TIMING: 168320 CPU: 510.492, 0.00296149/step Wall: 510.492, 0.00296149/step, 0.272852 hours remaining, 206.226562 MB of memory in use. ENERGY: 168320 691.4894 2074.4659 1977.3962 110.7548 -205992.9218 17952.8083 112.9783 0.0000 34402.4544 -148670.5746 300.4452 -183073.0290 -148577.5964 299.7685 76.7890 104.9669 558352.6536 -0.9234 -0.8186 PRESSURE: 168360 33.387 -153.33 -172.771 -87.7178 -33.8642 -121.588 -114.679 -301.73 -25.1737 GPRESSURE: 168360 59.263 -146.714 -149.515 -77.1684 -1.51728 -130.343 -88.7764 -278.042 7.18702 PRESSAVG: 168360 -34.334 -45.6139 -59.9904 10.9934 94.0749 20.0612 -12.933 -120.225 -52.268 GPRESSAVG: 168360 -32.9381 -45.5383 -57.9914 5.51685 91.1882 23.1243 -20.4746 -120.126 -50.8566 TIMING: 168360 CPU: 510.608, 0.00289068/step Wall: 510.608, 0.00289068/step, 0.266296 hours remaining, 206.226562 MB of memory in use. ENERGY: 168360 685.9909 2077.4668 1983.3440 112.0903 -205575.7773 17697.6410 127.0264 0.0000 34257.7864 -148634.4315 299.1818 -182892.2179 -148541.4434 299.9579 -8.5503 21.6443 559207.5014 2.4909 2.4645 LDB: ============= START OF LOAD BALANCING ============== 514.074 LDB: Largest compute 4820 load 0.029338 is 25.0% of average load 0.117560 LDB: Average compute 0.001722 is 1.5% of average load 0.117560 LDB: TIME 514.076 LOAD: AVG 0.11756 MAX 0.161637 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.227 MB LDB: TIME 514.077 LOAD: AVG 0.11756 MAX 0.161637 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.27 MB LDB: TIME 514.077 LOAD: AVG 0.11756 MAX 0.161637 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 514.079 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 514.083 PRESSURE: 168400 338.142 -25.786 -165.574 37.9517 -106.999 38.1174 -95.9593 -109.564 187.563 GPRESSURE: 168400 393.621 62.9891 -156.569 18.1279 -41.7417 70.7358 -108.953 -152.136 174.41 PRESSAVG: 168400 71.3716 -102.193 -83.5418 -21.9073 -90.0533 -76.2887 -4.46294 -224.643 -36.9245 GPRESSAVG: 168400 72.6171 -98.208 -89.4189 -20.9727 -82.5762 -74.7275 -10.128 -227.968 -45.6214 TIMING: 168400 CPU: 510.732, 0.00309747/step Wall: 510.732, 0.00309747/step, 0.285311 hours remaining, 206.156250 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: 168400 703.0922 2053.2834 1964.4734 118.9215 -206089.9434 18106.4979 123.1445 0.0000 34418.8071 -148601.7234 300.5880 -183020.5305 -148505.9402 300.0368 139.5687 175.4299 558477.7180 -18.5354 -18.5268 PRESSURE: 168440 70.1673 -114.891 -94.5823 -89.3583 100.532 -22.6391 -46.5177 -131.021 -274.045 GPRESSURE: 168440 92.3351 -92.4954 -110.02 -119.833 102.797 19.8212 36.2228 -113.456 -205.386 PRESSAVG: 168440 91.9289 35.6851 -48.1293 74.5402 37.543 95.1882 -3.94259 -49.4488 -82.9297 GPRESSAVG: 168440 89.8133 40.678 -48.0721 77.4513 33.6364 96.7783 8.91178 -51.2281 -77.7308 TIMING: 168440 CPU: 510.846, 0.00286074/step Wall: 510.846, 0.00286073/step, 0.263474 hours remaining, 206.156250 MB of memory in use. ENERGY: 168440 734.3647 2003.3151 1954.9809 113.1773 -205683.7366 17752.0116 111.2945 0.0000 34464.1088 -148550.4836 300.9836 -183014.5925 -148448.1658 300.2707 -34.4486 -3.4181 559835.1184 15.5141 15.2396 PRESSURE: 168480 25.8549 -38.2575 -47.2051 -69.4631 -405.837 -150.947 -6.19682 -63.7709 -351.323 GPRESSURE: 168480 66.0046 -2.26581 -120.035 -53.6046 -357.522 -162.427 111.814 -56.1379 -336.9 PRESSAVG: 168480 162.825 10.9039 19.4573 10.7462 43.0417 -79.4355 76.7502 -78.1967 -148.675 GPRESSAVG: 168480 164.873 3.89223 15.117 6.12365 42.4436 -89.1366 74.2132 -73.7879 -148.562 TIMING: 168480 CPU: 510.962, 0.00290121/step Wall: 510.962, 0.00290121/step, 0.267169 hours remaining, 206.156250 MB of memory in use. ENERGY: 168480 787.3667 2061.5078 1988.9358 106.4011 -205485.5630 17698.0325 110.3444 0.0000 34124.9962 -148607.9784 298.0221 -182732.9746 -148510.1449 300.3334 -243.7683 -209.4725 560657.9159 19.0640 19.5850 PRESSURE: 168520 47.2002 89.1645 -103.455 52.8005 -403.792 -12.4159 17.9767 85.9525 -421.46 GPRESSURE: 168520 109.627 143.264 -129.609 11.1976 -377.154 -67.3941 104.607 65.9218 -403.159 PRESSAVG: 168520 141.965 81.7562 -87.3392 45.5547 -170.238 -25.7726 -27.8925 75.571 -84.8955 GPRESSAVG: 168520 139.548 94.5752 -85.3668 51.048 -166.478 -20.3052 -31.926 76.2157 -85.7219 TIMING: 168520 CPU: 511.079, 0.0029109/step Wall: 511.079, 0.0029109/step, 0.268029 hours remaining, 206.156250 MB of memory in use. ENERGY: 168520 708.5969 2036.7404 1995.0697 113.8494 -205743.4937 17674.7990 122.7489 0.0000 34494.5397 -148597.1497 301.2494 -183091.6894 -148498.2777 300.8079 -259.3507 -223.5620 560638.1109 -37.7229 -37.5507 PRESSURE: 168560 154.497 -126.897 51.7639 -154.849 -204.783 -42.877 152.647 -31.3772 -105.216 GPRESSURE: 168560 130.859 -77.8752 31.4765 -240.355 -184.249 -52.761 133.98 -16.7597 -7.33561 PRESSAVG: 168560 100.589 77.9446 -63.7262 48.7903 -34.5046 36.2759 54.3089 93.0388 -103.294 GPRESSAVG: 168560 94.7478 67.8826 -58.4057 40.8556 -35.0085 46.2246 49.6901 87.4538 -98.5545 TIMING: 168560 CPU: 511.196, 0.00293633/step Wall: 511.196, 0.00293633/step, 0.270338 hours remaining, 206.156250 MB of memory in use. ENERGY: 168560 739.7166 2035.7096 1987.8171 107.2383 -205801.8453 17763.5103 126.2231 0.0000 34373.3688 -148668.2615 300.1912 -183041.6303 -148564.3998 300.7877 -51.8340 -20.2418 559394.6517 -12.4032 -12.9384 PRESSURE: 168600 161.176 153.024 -23.7666 178.22 -36.9616 117.908 20.6263 -85.818 -32.7683 GPRESSURE: 168600 252.175 195.292 -10.3714 130.837 -109.541 125.875 69.8932 -42.6053 44.9697 PRESSAVG: 168600 54.0152 40.6762 -9.85097 30.4132 -105.335 -2.41836 66.8573 -105.683 -29.41 GPRESSAVG: 168600 55.3776 41.6944 -3.2499 42.374 -104.005 -11.5576 73.3612 -88.0181 -30.1012 TIMING: 168600 CPU: 511.313, 0.00292378/step Wall: 511.313, 0.00292378/step, 0.26915 hours remaining, 206.156250 MB of memory in use. ENERGY: 168600 679.0636 2063.1709 1981.9396 116.8732 -205464.0677 17595.5383 118.0022 0.0000 34343.7976 -148565.6823 299.9329 -182909.4799 -148466.0018 300.1079 30.4820 62.5345 559271.5756 -26.9100 -26.2429 PRESSURE: 168640 3.29798 0.104702 -108.989 63.5606 -145.491 136.377 -116.603 -110.356 -25.6093 GPRESSURE: 168640 25.6922 40.9531 -129.412 -42.167 -115.961 159.741 -87.9004 -132.742 13.3148 PRESSAVG: 168640 181.25 46.1486 -30.3366 82.0661 -134.374 226.456 -11.0063 1.78028 -52.1262 GPRESSAVG: 168640 186.528 52.4885 -37.2641 69.9207 -141.432 219.992 -10.7512 -3.32992 -52.4414 TIMING: 168640 CPU: 511.429, 0.00291064/step Wall: 511.429, 0.00291063/step, 0.267908 hours remaining, 206.156250 MB of memory in use. ENERGY: 168640 701.0677 2120.6631 1966.7045 121.2484 -205675.4157 17677.5446 116.6171 0.0000 34464.8009 -148506.7694 300.9897 -182971.5702 -148413.4194 300.1582 -55.9340 -25.6512 558204.3840 -1.7498 -2.4485 PRESSURE: 168680 -93.1623 -16.3432 -3.50607 145.63 -228.381 154.877 -36.9467 23.4708 -240.769 GPRESSURE: 168680 -61.7751 -3.46607 111.037 178.501 -172.334 27.4895 -49.8096 13.6704 -223.941 PRESSAVG: 168680 -30.7179 -69.7537 -45.4015 57.6588 -54.7126 180.034 -61.9934 -28.5533 19.9303 GPRESSAVG: 168680 -34.9295 -60.5947 -41.6169 61.6992 -46.2063 180.801 -53.4354 -35.1916 17.1912 TIMING: 168680 CPU: 511.546, 0.00290346/step Wall: 511.546, 0.00290346/step, 0.267215 hours remaining, 206.156250 MB of memory in use. ENERGY: 168680 738.7989 2046.1664 1966.5276 111.0383 -204986.0895 17378.3459 105.4104 0.0000 34169.7924 -148470.0097 298.4133 -182639.8021 -148374.1932 299.7578 -187.4375 -152.6832 559026.2037 -21.8334 -21.3149 PRESSURE: 168720 -24.2293 -103.634 -25.5751 33.6042 -19.85 -11.0414 -56.3782 -15.3684 111.106 GPRESSURE: 168720 -5.81875 -180.515 -112.16 3.72829 42.4459 -46.282 27.7276 103.485 114.192 PRESSAVG: 168720 160.34 -73.5707 4.0807 82.1278 15.4059 50.6986 -48.3572 -0.224281 -274.882 GPRESSAVG: 168720 162.696 -87.576 7.35846 83.2318 7.61317 48.878 -54.8593 12.5934 -269.284 TIMING: 168720 CPU: 511.662, 0.00289713/step Wall: 511.662, 0.00289713/step, 0.2666 hours remaining, 206.156250 MB of memory in use. ENERGY: 168720 764.0652 1981.9674 1985.2341 111.3802 -205564.9630 17731.2866 107.1430 0.0000 34387.6006 -148496.2860 300.3155 -182883.8866 -148402.4039 299.0774 22.3423 50.2731 558149.0872 -33.0452 -32.9919 PRESSURE: 168760 -10.5525 3.01275 96.9472 46.3082 -21.1321 -92.0339 151.913 5.02443 -29.3296 GPRESSURE: 168760 -3.60486 -29.279 48.8423 105.461 48.2133 -129.772 174.65 -5.56468 -6.91955 PRESSAVG: 168760 -73.1162 -97.8555 -54.1279 -5.464 135.771 8.38078 -31.1004 50.4584 98.5816 GPRESSAVG: 168760 -77.2473 -91.5734 -60.7106 -12.9373 141.368 11.4148 -26.0656 49.302 96.5584 TIMING: 168760 CPU: 511.778, 0.00292303/step Wall: 511.778, 0.00292303/step, 0.268951 hours remaining, 206.156250 MB of memory in use. ENERGY: 168760 733.5846 1987.3173 1982.7960 107.3712 -205549.1062 17782.6391 111.2984 0.0000 34278.5487 -148565.5508 299.3631 -182844.0996 -148464.7219 299.9502 -20.3381 12.5630 558880.6675 53.7454 53.5598 PRESSURE: 168800 -139.013 68.9706 -261.107 89.0681 -165.997 -122.215 -150.373 -53.3927 -413.017 GPRESSURE: 168800 -105.863 -1.31132 -171.801 179.131 -113.317 -69.3761 -171.111 -99.89 -397.846 PRESSAVG: 168800 23.9224 44.4868 -164.926 56.2656 -25.8621 -81.3427 -82.9623 2.52729 -136.427 GPRESSAVG: 168800 25.9456 35.752 -171.004 66.6986 -30.1991 -68.1793 -84.3781 -5.09892 -134.546 TIMING: 168800 CPU: 511.896, 0.0029465/step Wall: 511.896, 0.0029465/step, 0.271078 hours remaining, 206.156250 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: 168800 777.4286 2027.9585 1988.5460 119.7648 -205404.7957 17545.0947 127.0913 0.0000 34314.1888 -148504.7229 299.6743 -182818.9117 -148411.8140 300.1230 -239.3425 -205.6751 558778.2479 -46.1223 -46.2666 PRESSURE: 168840 49.2011 -122.854 37.2538 -62.9645 -488.801 -26.8367 100.573 -6.85089 -265.18 GPRESSURE: 168840 49.3723 -156.314 42.1962 29.0349 -383.546 -137.595 4.71053 1.94592 -274.892 PRESSAVG: 168840 163.607 -80.0273 -42.9935 -26.9344 -103.584 -16.0049 55.4984 34.8074 -162.712 GPRESSAVG: 168840 160.103 -81.464 -45.8804 -26.9434 -102.42 -28.7459 56.5882 37.9264 -161.132 TIMING: 168840 CPU: 512.013, 0.00291766/step Wall: 512.013, 0.00291765/step, 0.268392 hours remaining, 206.156250 MB of memory in use. ENERGY: 168840 756.7124 2037.1979 1979.8640 97.5848 -205153.9868 17404.1743 116.8830 0.0000 34276.5286 -148485.0418 299.3454 -182761.5704 -148391.2506 300.4716 -234.9266 -203.0219 558231.3562 -34.2298 -34.4832 PRESSURE: 168880 349.743 -22.8867 56.2746 22.6238 123.01 68.7246 21.615 38.447 -126.122 GPRESSURE: 168880 367.273 -9.59259 25.063 10.7997 138.19 61.689 90.8772 20.5532 -46.1117 PRESSAVG: 168880 227.356 -13.3063 36.5443 37.4225 30.687 -41.2936 46.7595 -49.7443 -111.695 GPRESSAVG: 168880 232.365 -10.4725 38.5566 32.2327 25.2063 -38.6484 37.2529 -40.3346 -110.839 TIMING: 168880 CPU: 512.129, 0.00289873/step Wall: 512.129, 0.00289873/step, 0.266618 hours remaining, 206.156250 MB of memory in use. ENERGY: 168880 766.8838 2037.0656 1978.1328 113.7433 -205852.4208 17875.0674 114.0586 0.0000 34494.9769 -148472.4924 301.2532 -182967.4693 -148374.0321 301.2195 115.5437 153.1171 556809.2296 48.7825 48.9108 PRESSURE: 168920 -398.043 -32.4247 124.942 -5.13874 -89.9815 -170.194 95.5724 -195.602 -75.5793 GPRESSURE: 168920 -324.094 -7.13421 90.7068 -0.531667 -46.1307 -234.598 69.1138 -165.716 -101.464 PRESSAVG: 168920 19.8673 59.0657 27.8985 102.811 45.9865 -15.3061 -2.56692 -38.3172 7.67384 GPRESSAVG: 168920 18.938 67.5789 25.9443 106.065 51.8114 3.26144 8.4319 -57.7735 3.28933 TIMING: 168920 CPU: 512.246, 0.00291779/step Wall: 512.246, 0.00291779/step, 0.26834 hours remaining, 206.156250 MB of memory in use. ENERGY: 168920 768.5410 2068.8376 1982.7317 124.9626 -205666.6121 17488.4230 120.4001 0.0000 34575.1022 -148537.6138 301.9530 -183112.7161 -148443.9781 301.6166 -187.8680 -157.2295 557829.1842 24.5092 24.6796 PRESSURE: 168960 -155.643 -45.2064 80.5241 -55.5197 -153.067 -124.31 138.884 -171.351 -361.995 GPRESSURE: 168960 -115.578 -98.5523 13.5815 -77.1378 -117.905 -83.9968 164.888 -150.266 -340.211 PRESSAVG: 168960 -34.2584 -29.3511 97.8241 -26.1628 58.1941 -58.5867 101.518 -98.0103 6.95788 GPRESSAVG: 168960 -34.9537 -33.5506 100.942 -38.9847 55.6711 -72.2762 97.8941 -98.1102 11.1672 TIMING: 168960 CPU: 512.363, 0.00292429/step Wall: 512.363, 0.00292429/step, 0.268905 hours remaining, 206.156250 MB of memory in use. ENERGY: 168960 759.3310 2050.0328 1969.5339 131.0271 -205373.9112 17394.3208 109.5127 0.0000 34464.7989 -148495.3541 300.9897 -182960.1529 -148394.6770 300.4847 -223.5680 -191.2315 558807.5552 10.2979 10.6282 PRESSURE: 169000 51.7126 -5.2876 -16.8632 -93.3381 -156.225 30.6277 107.941 22.4518 -148.258 GPRESSURE: 169000 76.0335 60.8203 -42.6144 -143.439 -68.2401 33.6808 135.693 -32.9761 -162.076 PRESSAVG: 169000 82.7052 -130.763 -91.1644 -182.394 -131.297 3.24031 9.92954 -21.1421 -147.459 GPRESSAVG: 169000 86.9129 -124.929 -85.4666 -176.988 -134.185 3.29323 9.39945 -22.2393 -149.14 TIMING: 169000 CPU: 512.479, 0.00290353/step Wall: 512.479, 0.00290353/step, 0.266964 hours remaining, 206.156250 MB of memory in use. ENERGY: 169000 726.4311 2107.5625 1987.0202 114.9539 -205606.0386 17672.2422 113.5034 0.0000 34388.1555 -148496.1698 300.3203 -182884.3253 -148394.1647 299.6855 -84.2568 -51.4274 558767.8505 -65.3502 -65.4706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 169000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 169000 WRITING COORDINATES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 169000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 169040 -377.106 33.97 -119.742 -28.2378 -105.571 -166.948 25.8093 -196.758 -56.9951 GPRESSURE: 169040 -294.028 59.4944 -151.934 -57.3968 -159.245 -129.782 58.3025 -132.444 17.941 PRESSAVG: 169040 146.486 73.006 -96.5124 -7.75021 -23.8929 -35.587 53.6707 -51.781 68.779 GPRESSAVG: 169040 144.184 64.5936 -99.6916 -3.77158 -19.7594 -39.5379 52.1011 -41.0812 66.5391 TIMING: 169040 CPU: 512.623, 0.00361604/step Wall: 512.623, 0.00361604/step, 0.332435 hours remaining, 206.156250 MB of memory in use. ENERGY: 169040 734.7021 2105.4214 1988.7483 126.6122 -205457.8776 17494.5780 103.2900 0.0000 34468.7429 -148435.7827 301.0241 -182904.5256 -148340.9775 300.6695 -179.8908 -145.1107 559456.0989 63.7906 63.6546 PRESSURE: 169080 137.481 -45.447 17.494 -62.6221 153.691 2.61161 62.2898 -79.2621 460.787 GPRESSURE: 169080 151.258 16.9858 111.194 -71.0476 199.558 23.3091 30.3317 -45.2192 497.956 PRESSAVG: 169080 -114.331 -34.8904 -16.3626 -76.5915 3.70408 -22.3749 73.7439 -91.073 146.329 GPRESSAVG: 169080 -120.574 -43.7389 -18.7695 -68.7933 5.64737 -23.8878 68.1797 -104.836 150.322 TIMING: 169080 CPU: 512.739, 0.00289976/step Wall: 512.739, 0.00289976/step, 0.266553 hours remaining, 206.156250 MB of memory in use. ENERGY: 169080 726.8959 2073.9131 2022.4424 102.0264 -206058.5844 18155.0193 112.9879 0.0000 34412.1371 -148453.1622 300.5298 -182865.2992 -148349.7856 301.5412 250.6529 282.9242 557642.4836 11.9005 11.7982 PRESSURE: 169120 -67.8822 -307.043 91.7912 -232.756 1.13691 20.4065 64.5529 13.1559 -191.034 GPRESSURE: 169120 -5.02763 -267.764 85.6309 -224.195 37.0955 -42.6574 1.72629 68.9059 -181.674 PRESSAVG: 169120 -43.67 -101.834 -73.8873 -71.6392 155.436 62.0548 -69.6569 13.0116 -30.5025 GPRESSAVG: 169120 -37.9399 -88.8288 -69.6293 -79.112 147.857 60.7392 -72.1346 22.3106 -30.2718 TIMING: 169120 CPU: 512.856, 0.00290661/step Wall: 512.856, 0.00290661/step, 0.267149 hours remaining, 206.156250 MB of memory in use. ENERGY: 169120 765.9909 2028.3179 1992.2041 112.6539 -205368.2901 17495.5331 113.7451 0.0000 34355.6740 -148504.1712 300.0366 -182859.8452 -148408.3481 301.2851 -85.9264 -49.8688 558315.7029 27.0879 26.5484 PRESSURE: 169160 -306.546 -3.44569 76.5426 89.2781 134.205 20.4336 -46.1839 25.8141 133.463 GPRESSURE: 169160 -232.455 65.4893 144.943 55.0515 146.063 142.385 -125.133 -80.5999 145.96 PRESSAVG: 169160 -38.1693 -102.881 90.8661 -23.3659 68.5113 -67.8398 25.595 -59.2103 43.2154 GPRESSAVG: 169160 -37.1911 -111.125 101.449 -19.6071 64.6258 -71.9029 27.3829 -52.9936 45.7588 TIMING: 169160 CPU: 512.972, 0.00290324/step Wall: 512.972, 0.00290324/step, 0.266808 hours remaining, 206.156250 MB of memory in use. ENERGY: 169160 714.7276 2084.2745 1973.3323 104.7661 -205765.5753 17758.0555 115.3814 0.0000 34507.7023 -148507.3357 301.3643 -183015.0379 -148402.3145 301.4926 -12.9592 19.8559 557080.3360 24.5192 24.3978 PRESSURE: 169200 0.81047 -53.2804 35.8722 -22.1309 200.378 -27.1382 -160.36 10.1826 -2.65083 GPRESSURE: 169200 6.29138 -51.5725 -54.2701 18.891 237.455 -42.5314 -170.431 -7.10153 64.2874 PRESSAVG: 169200 -22.4213 -0.0656118 -10.5088 79.8973 169.936 37.7956 -178.646 38.5034 -147.193 GPRESSAVG: 169200 -20.4493 2.63568 -19.4457 81.2059 172.754 39.4507 -178.787 35.3709 -153.017 TIMING: 169200 CPU: 513.088, 0.00290824/step Wall: 513.088, 0.00290824/step, 0.267235 hours remaining, 206.156250 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: 169200 711.2597 2092.5795 1987.8467 113.4805 -205708.7875 17643.5867 122.2067 0.0000 34508.7202 -148529.1076 301.3732 -183037.8277 -148428.9686 301.3404 66.1794 102.6781 556609.3030 0.1072 -0.2373 PRESSURE: 169240 -275.554 84.1868 243.469 56.0573 326.669 98.4956 87.0612 223.399 -54.5528 GPRESSURE: 169240 -238.151 68.5105 120.413 98.1241 391.991 133.051 141.972 181.806 -53.7827 PRESSAVG: 169240 15.7065 81.6982 197.03 76.818 35.6214 -39.694 26.6131 45.4351 -9.06852 GPRESSAVG: 169240 15.4728 73.978 193.439 77.6507 36.5209 -30.3318 29.2925 36.4393 -10.8535 TIMING: 169240 CPU: 513.205, 0.00291865/step Wall: 513.205, 0.00291865/step, 0.268159 hours remaining, 206.156250 MB of memory in use. ENERGY: 169240 742.5136 2026.9740 1989.2112 116.4044 -205868.4179 17732.6704 124.6470 0.0000 34586.1807 -148549.8166 302.0497 -183135.9973 -148454.8038 301.0335 -1.1458 33.3523 556706.1498 14.0865 13.7134 PRESSURE: 169280 97.5133 -99.542 82.6035 -173.838 87.7143 -289.284 20.3488 -116.137 -58.2697 GPRESSURE: 169280 124.921 -50.6805 -5.20968 -108.659 115.58 -374.175 79.3231 -149.949 -4.13781 PRESSAVG: 169280 44.8512 -3.228 90.7037 -63.3993 86.0085 -104.629 -27.09 55.6631 -135.825 GPRESSAVG: 169280 39.9856 8.86821 83.2434 -74.5714 89.7537 -114.146 -18.6214 64.0256 -135.22 TIMING: 169280 CPU: 513.321, 0.00290586/step Wall: 513.321, 0.00290587/step, 0.266952 hours remaining, 206.359375 MB of memory in use. ENERGY: 169280 729.5974 2060.6286 2007.9131 120.3817 -205888.3979 17881.7469 122.7668 0.0000 34386.6605 -148578.7029 300.3073 -182965.3634 -148477.7785 300.4182 42.3193 78.7877 556729.0875 -1.6553 -1.8269 PRESSURE: 169320 -19.4576 210.571 118.847 117.698 -172.646 -119.456 137.871 66.8033 -94.8935 GPRESSURE: 169320 40.626 198.081 81.6042 196.884 -167.733 69.2767 170.324 -56.9818 -52.1998 PRESSAVG: 169320 109.748 111.15 20.4763 33.8131 -36.2889 -127.136 9.38025 48.6586 -93.8956 GPRESSAVG: 169320 107.035 118.442 24.6612 34.9598 -32.2575 -119.887 9.10075 48.3011 -96.4621 TIMING: 169320 CPU: 513.438, 0.00291085/step Wall: 513.438, 0.00291084/step, 0.267377 hours remaining, 206.359375 MB of memory in use. ENERGY: 169320 735.7641 2040.8616 1999.3361 119.3985 -205634.7216 17596.2006 121.6992 0.0000 34479.3496 -148542.1118 301.1167 -183021.4614 -148442.3437 300.9523 -95.6656 -59.7691 557793.5502 -6.8121 -7.2284 PRESSURE: 169360 68.8476 95.8843 49.2966 21.3676 -192.633 -1.90803 138.419 86.4601 165.575 GPRESSURE: 169360 117.341 77.7905 48.6531 43.2007 -158.894 -42.674 146.785 125.576 192.812 PRESSAVG: 169360 2.07375 196.777 15.4972 107.199 -77.881 -122.826 66.9256 23.275 38.914 GPRESSAVG: 169360 13.0303 176.663 16.3601 118.737 -88.5244 -122.122 57.9343 25.3245 38.4447 TIMING: 169360 CPU: 513.554, 0.00290772/step Wall: 513.554, 0.00290773/step, 0.267058 hours remaining, 206.359375 MB of memory in use. ENERGY: 169360 756.8388 2096.3476 1999.7754 130.9811 -205889.1628 17890.3967 113.7900 0.0000 34433.4797 -148467.5536 300.7161 -182901.0333 -148377.2673 300.9147 13.9298 50.4198 557395.8522 -12.2977 -12.3498 PRESSURE: 169400 -236.768 190.432 -105.798 164.553 -234.36 -58.2224 41.339 -174.35 12.9833 GPRESSURE: 169400 -203.165 87.5937 -136.388 152.389 -155.191 -153.033 -56.8736 -169.167 -2.96983 PRESSAVG: 169400 1.72731 136.655 -88.579 91.4653 7.46301 -60.6799 35.1353 -78.8191 26.2936 GPRESSAVG: 169400 -2.13547 147.724 -83.5143 85.3278 12.1203 -55.8973 35.1927 -87.9381 25.5289 TIMING: 169400 CPU: 513.67, 0.0028927/step Wall: 513.67, 0.00289271/step, 0.265647 hours remaining, 206.359375 MB of memory in use. ENERGY: 169400 687.6231 2067.6612 2003.8829 121.0720 -205316.4073 17362.7906 120.4563 0.0000 34482.6375 -148470.2839 301.1454 -182952.9214 -148370.7684 300.4034 -152.7152 -120.4420 557852.6089 11.8280 11.8379 PRESSURE: 169440 -33.3756 89.7109 165.116 103.281 -351.602 18.3145 174.778 -142.689 -135.864 GPRESSURE: 169440 4.77624 20.7948 197.527 156.619 -337.103 -19.2177 119.414 -77.6035 -96.8451 PRESSAVG: 169440 21.2704 147.453 1.69833 135.577 -176.893 23.8971 70.7355 -132.072 -53.9672 GPRESSAVG: 169440 14.107 148.49 -1.819 132.196 -173.445 14.7346 81.3553 -124.344 -50.8318 TIMING: 169440 CPU: 513.785, 0.00288695/step Wall: 513.785, 0.00288695/step, 0.265086 hours remaining, 206.359375 MB of memory in use. ENERGY: 169440 728.9499 2072.5105 1997.4228 111.9135 -205494.7550 17500.4252 116.6164 0.0000 34504.8077 -148462.1090 301.3391 -182966.9167 -148363.1467 301.2674 -173.6140 -143.0572 557196.2181 -69.8633 -70.0566 PRESSURE: 169480 -45.0715 -38.0514 -72.2009 2.25116 287.352 234.981 -128.849 30.3376 -88.8328 GPRESSURE: 169480 27.5117 -149.845 -68.1922 44.8204 314.539 265.132 -63.1991 3.23679 -90.5427 PRESSAVG: 169480 40.6697 -40.4252 8.66713 -7.20969 22.531 178.858 -30.0679 3.34824 54.4792 GPRESSAVG: 169480 49.9323 -32.6686 -0.011985 -8.22425 20.6302 186.345 -21.6875 -9.42786 47.6727 TIMING: 169480 CPU: 513.902, 0.00293444/step Wall: 513.902, 0.00293444/step, 0.269414 hours remaining, 206.359375 MB of memory in use. ENERGY: 169480 756.7703 2036.9611 1997.8170 104.4620 -205641.3552 17789.3642 128.5897 0.0000 34375.9628 -148451.4280 300.2138 -182827.3908 -148350.6282 300.8801 51.1493 83.8361 556721.7593 39.2266 39.4117 PRESSURE: 169520 -464.602 43.7517 133.404 63.2463 -477.925 34.2804 101.336 -156.5 -285.665 GPRESSURE: 169520 -469.048 -11.7439 60.1158 120.484 -419.132 28.9673 87.9539 -130.946 -238.369 PRESSAVG: 169520 -70.3299 -29.0897 50.154 0.454351 -20.0263 185.716 4.45687 -23.2402 -38.965 GPRESSAVG: 169520 -73.7026 -36.1354 62.8797 9.16845 -20.5912 184.616 -10.885 -22.1638 -36.3573 TIMING: 169520 CPU: 514.018, 0.00290015/step Wall: 514.018, 0.00290014/step, 0.266233 hours remaining, 206.359375 MB of memory in use. ENERGY: 169520 715.9961 2061.4967 1997.5498 106.9717 -205017.8949 17160.3687 124.4574 0.0000 34346.3794 -148504.6751 299.9555 -182851.0545 -148408.3673 300.7842 -409.3976 -375.5164 558464.1362 -43.1071 -43.5504 PRESSURE: 169560 -185.926 -19.3889 -38.4192 -35.0306 -278.104 -47.5387 -121.424 -148.104 -105.228 GPRESSURE: 169560 -156.95 -79.5419 12.2134 -9.39577 -241.072 -128.088 -117.875 -131.85 -74.7695 PRESSAVG: 169560 -183.136 -21.4005 34.2603 -17.9468 -97.7759 100.047 -25.5249 -42.8604 205.424 GPRESSAVG: 169560 -187.068 -26.5123 32.709 -20.0743 -100.43 83.9581 -22.3868 -31.186 211.74 TIMING: 169560 CPU: 514.136, 0.00293187/step Wall: 514.136, 0.00293187/step, 0.269113 hours remaining, 206.359375 MB of memory in use. ENERGY: 169560 712.7621 2053.1331 1998.3759 108.7520 -205211.0664 17311.7754 106.9465 0.0000 34406.3330 -148512.9882 300.4791 -182919.3212 -148414.4992 301.0432 -189.7526 -157.5973 558085.7319 -25.1625 -25.2527 PRESSURE: 169600 -201.212 -49.9813 -203.803 -58.2538 -54.021 -239.151 -273.522 -290.319 -280.283 GPRESSURE: 169600 -154.38 -131.775 -154.396 -6.94683 -29.3776 -234.636 -293.133 -184.387 -256.301 PRESSAVG: 169600 -14.6703 72.5712 76.9528 66.5796 -115.085 -83.3095 -9.89179 -177.298 61.0654 GPRESSAVG: 169600 -12.2098 78.5873 66.8833 60.3427 -112.927 -65.5193 -15.0728 -185.154 56.1581 TIMING: 169600 CPU: 514.252, 0.00291955/step Wall: 514.252, 0.00291955/step, 0.26795 hours remaining, 206.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 169600 733.5969 1997.6754 1976.7900 117.2204 -205517.8698 17466.7343 105.7640 0.0000 34549.6541 -148570.4348 301.7307 -183120.0889 -148469.6210 300.4699 -178.5053 -146.6861 557730.9218 -22.8965 -22.9931 PRESSURE: 169640 -77.5089 -120.457 65.9277 -111.565 57.2681 -12.8168 67.7099 29.684 339.128 GPRESSURE: 169640 -37.4209 -177.837 -36.3786 -2.32718 179.539 -58.8012 3.8454 42.18 260.811 PRESSAVG: 169640 -115.237 0.217256 -55.4188 -6.17995 41.7337 -77.3137 -78.9728 -68.2339 100.025 GPRESSAVG: 169640 -114.753 -2.06238 -50.1127 -1.74328 40.4179 -89.1523 -79.3372 -56.4708 99.3789 TIMING: 169640 CPU: 514.369, 0.00292208/step Wall: 514.369, 0.00292208/step, 0.268149 hours remaining, 206.359375 MB of memory in use. ENERGY: 169640 712.0613 2076.1598 1976.5811 107.9406 -205733.5989 17882.7519 112.0528 0.0000 34376.3038 -148489.7476 300.2168 -182866.0515 -148396.4634 299.9475 106.2959 134.3096 557930.7977 8.8405 8.3479 PRESSURE: 169680 322.656 -11.067 -210.233 4.46399 244.693 130.079 -208.975 160.561 199.539 GPRESSURE: 169680 322.856 -13.1278 -142.592 50.5105 226.759 130.649 -307.42 157.743 306.719 PRESSAVG: 169680 28.6783 47.668 -131.086 57.4337 62.3015 23.1456 -144.087 66.6168 22.8017 GPRESSAVG: 169680 28.3243 52.3006 -132.526 46.0575 55.8413 31.9056 -140.12 64.8492 30.2643 TIMING: 169680 CPU: 514.486, 0.00291776/step Wall: 514.486, 0.00291776/step, 0.267721 hours remaining, 206.359375 MB of memory in use. ENERGY: 169680 711.0677 2038.3301 1994.2677 102.2025 -206136.3345 18283.3377 108.3997 0.0000 34303.2084 -148595.5207 299.5785 -182898.7291 -148495.4238 299.8385 255.6295 285.4446 557992.8659 37.9272 38.1433 PRESSURE: 169720 41.6223 29.0858 -125.292 83.6922 -105.982 238.501 -176.276 199.646 -223.562 GPRESSURE: 169720 102.621 -38.0482 -169.925 98.1931 -80.5635 275.606 -190.57 184.295 -199.778 PRESSAVG: 169720 156.788 -114.661 -6.72544 -80.766 -84.062 81.7588 -27.738 85.7993 -12.3785 GPRESSAVG: 169720 159.79 -117.373 -4.57936 -79.3942 -80.7807 80.127 -26.1955 83.316 -20.6867 TIMING: 169720 CPU: 514.602, 0.00289684/step Wall: 514.602, 0.00289684/step, 0.265769 hours remaining, 206.359375 MB of memory in use. ENERGY: 169720 757.9134 2078.9440 1996.4905 109.3823 -205754.7643 17826.7236 116.7415 0.0000 34233.4247 -148635.1442 298.9690 -182868.5689 -148536.5934 299.7067 -95.9739 -59.2400 559570.0647 20.1160 19.4408 PRESSURE: 169760 -85.9088 -13.817 2.29278 105.745 11.8607 262.952 0.291665 217.014 -167.45 GPRESSURE: 169760 -96.7431 -16.5969 -41.7132 46.4717 -7.7834 291.632 18.6717 128.086 -47.2101 PRESSAVG: 169760 -52.7213 -9.7896 32.1477 94.3599 108.005 110.668 -5.09698 64.6811 -47.8619 GPRESSAVG: 169760 -56.057 -16.1701 29.8669 103.975 104.219 114.508 -5.17955 56.6913 -41.5982 TIMING: 169760 CPU: 514.718, 0.00290196/step Wall: 514.718, 0.00290196/step, 0.266206 hours remaining, 206.359375 MB of memory in use. ENERGY: 169760 730.4224 2012.1707 1994.1528 125.0406 -205713.6033 17843.1075 125.3004 0.0000 34264.0827 -148619.3261 299.2368 -182883.4089 -148525.8293 300.2680 -80.4994 -50.5789 559157.3566 2.4738 2.1879 PRESSURE: 169800 42.6786 43.3574 119.229 109.832 -95.4334 139.806 133.412 51.9247 -259.508 GPRESSURE: 169800 63.4792 -36.2489 57.842 187.882 -88.3493 190.567 123.341 55.7992 -194.883 PRESSAVG: 169800 4.42441 -79.761 19.4127 7.94358 26.3161 102.297 28.2594 38.9944 -72.1055 GPRESSAVG: 169800 -0.280212 -79.756 26.1398 5.14826 35.475 106.17 26.2821 41.5809 -76.7557 TIMING: 169800 CPU: 514.833, 0.00287471/step Wall: 514.833, 0.00287472/step, 0.263675 hours remaining, 206.359375 MB of memory in use. ENERGY: 169800 714.8108 2002.3871 1983.1991 116.5494 -205836.9215 17868.9490 125.0767 0.0000 34408.6980 -148617.2513 300.4997 -183025.9493 -148529.7032 300.1511 -104.0875 -73.2511 558308.5118 -13.7883 -13.8537 PRESSURE: 169840 -137.097 102.236 107.169 109.155 -24.8085 67.7987 84.8993 5.17269 5.08244 GPRESSURE: 169840 -121.929 33.9211 108.31 183.633 -7.41575 101.713 43.9926 -25.3967 57.416 PRESSAVG: 169840 29.0121 -33.5033 103.387 3.02977 92.3088 124.889 94.7441 48.6092 -77.2227 GPRESSAVG: 169840 34.8264 -22.8927 103.729 4.25264 83.9608 113.704 97.8495 58.7205 -73.9425 TIMING: 169840 CPU: 514.949, 0.00289521/step Wall: 514.949, 0.00289521/step, 0.265523 hours remaining, 206.359375 MB of memory in use. ENERGY: 169840 741.7943 2043.2071 1951.5500 109.8294 -205608.1336 17781.5665 115.7677 0.0000 34286.8619 -148577.5568 299.4357 -182864.4188 -148479.5468 300.0128 -52.2744 -23.9763 557905.5918 14.6994 14.9482 PRESSURE: 169880 -79.0613 62.4137 19.9208 43.2068 343.008 -220.574 -17.2624 -230.292 262.497 GPRESSURE: 169880 -85.1142 54.1708 83.1346 22.093 402.074 -277.79 -21.6023 -201.902 305.743 PRESSAVG: 169880 -181.531 36.9657 86.175 30.9422 58.4093 36.2738 64.6891 2.10125 81.9916 GPRESSAVG: 169880 -187.824 23.1592 80.969 39.0225 69.5127 41.8365 60.9799 -8.89344 77.8544 TIMING: 169880 CPU: 515.065, 0.00290299/step Wall: 515.065, 0.00290299/step, 0.266204 hours remaining, 206.359375 MB of memory in use. ENERGY: 169880 705.9279 2001.3097 1970.7749 117.9311 -205980.0229 17815.7951 106.1811 0.0000 34465.0717 -148797.0313 300.9920 -183262.1030 -148706.0232 299.4149 175.4813 207.5675 556336.5934 -13.7099 -13.4855 PRESSURE: 169920 156.97 -85.4846 -150.901 -176.736 354.527 86.5451 -190.415 61.5252 51.3691 GPRESSURE: 169920 183.035 -81.0308 -143.361 -125.153 337.163 56.3569 -113.597 65.5701 142.412 PRESSAVG: 169920 -106.451 -38.9213 -11.6478 -89.081 153.832 -97.7866 -60.2505 -122.449 -138.474 GPRESSAVG: 169920 -99.4863 -37.4971 -3.45737 -91.4793 142.794 -102.274 -68.4696 -115.413 -134.692 TIMING: 169920 CPU: 515.182, 0.00292255/step Wall: 515.182, 0.00292256/step, 0.267966 hours remaining, 206.359375 MB of memory in use. ENERGY: 169920 712.7482 2014.3070 2000.8180 120.8547 -206128.5209 18140.5139 108.2857 0.0000 34280.7742 -148750.2193 299.3825 -183030.9934 -148651.2262 299.7515 187.6222 220.8701 556418.2531 -30.3642 -30.4616 PRESSURE: 169960 5.5242 -56.7098 120.608 -194.204 431.23 -18.0311 93.0654 -20.7576 41.5455 GPRESSURE: 169960 84.2254 -86.9399 -8.11923 -159.414 468.756 -120.618 -11.7135 71.192 27.3641 PRESSAVG: 169960 -83.3803 34.5025 -49.1965 -92.259 201.669 -41.1196 -71.1639 -39.8871 -117.282 GPRESSAVG: 169960 -87.0959 51.0875 -51.1035 -101.319 205.901 -49.5898 -76.2201 -30.4247 -118.862 TIMING: 169960 CPU: 515.298, 0.00291412/step Wall: 515.298, 0.00291412/step, 0.26716 hours remaining, 206.492188 MB of memory in use. ENERGY: 169960 733.3628 2041.5305 2001.0904 110.0603 -206225.5457 18159.7765 110.8825 0.0000 34258.8146 -148810.0281 299.1907 -183068.8426 -148716.6308 298.7951 159.4332 193.4484 556949.6497 0.3358 -0.0188 PRESSURE: 170000 -280.315 65.701 25.8954 19.5107 -28.9579 -100.121 -32.2743 -43.6491 31.1572 GPRESSURE: 170000 -251.975 96.5124 54.8948 12.2865 11.5559 -134.851 -33.8571 2.76371 56.8831 PRESSAVG: 170000 -110.216 1.84172 -80.2114 -89.1486 31.2599 -3.74602 -138.404 7.83339 -23.6445 GPRESSAVG: 170000 -110.198 -6.96795 -80.8487 -92.002 31.9019 1.26496 -139.497 1.76239 -23.894 TIMING: 170000 CPU: 515.416, 0.00294657/step Wall: 515.416, 0.00294657/step, 0.270102 hours remaining, 206.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170000 714.1069 2000.7734 1996.5425 119.4974 -205837.2669 17784.6657 116.5679 0.0000 34324.6281 -148780.4851 299.7655 -183105.1131 -148684.0604 299.1094 -92.7052 -61.1786 557962.7307 -34.2001 -34.0633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 170040 -264.154 165.298 151.257 140.001 14.7087 216.302 118.771 284.15 -7.854 GPRESSURE: 170040 -200.652 114.678 104.839 152.417 -6.00648 301.353 130.424 270.92 36.7848 PRESSAVG: 170040 -78.0039 72.5026 76.3148 29.7186 -13.966 48.2967 32.4994 111.623 53.3018 GPRESSAVG: 170040 -79.3222 64.9471 73.9896 32.8208 -14.5612 48.2795 46.4376 105.809 55.3594 TIMING: 170040 CPU: 515.824, 0.0102043/step Wall: 515.824, 0.0102043/step, 0.935277 hours remaining, 206.492188 MB of memory in use. ENERGY: 170040 714.5915 2023.1974 1974.3787 119.1933 -205902.7692 17768.4469 117.7701 0.0000 34368.5217 -148816.6696 300.1488 -183185.1913 -148712.9772 299.4464 -85.7666 -56.6246 557623.1403 -12.8894 -12.8413 PRESSURE: 170080 263.375 78.1158 -155.006 146.019 -207.172 24.7824 -91.3376 105.894 -111.994 GPRESSURE: 170080 254.888 11.8778 -180.443 159.245 -129.952 40.6378 -65.3405 139.489 -89.3435 PRESSAVG: 170080 12.6927 17.7147 51.3504 40.6904 -23.2562 14.7038 59.6319 91.9746 -41.8952 GPRESSAVG: 170080 13.5691 31.2434 45.8225 44.1905 -28.6002 21.1448 55.054 92.3279 -37.9828 TIMING: 170080 CPU: 515.942, 0.00294768/step Wall: 515.942, 0.00294768/step, 0.270138 hours remaining, 206.492188 MB of memory in use. ENERGY: 170080 705.8386 1991.4077 1973.0185 110.7077 -205771.4442 17778.0465 117.0068 0.0000 34394.4689 -148700.9496 300.3755 -183095.4185 -148598.2153 299.9023 -18.5974 11.8644 557315.0194 -17.4862 -17.6713 PRESSURE: 170120 -135.58 -165.972 -105.075 -34.5223 173.502 -182.89 -79.0177 -28.7413 -360.889 GPRESSURE: 170120 -107.565 -154.31 -149.087 48.1532 158.493 -65.2327 -83.2449 -6.49055 -281.51 PRESSAVG: 170120 28.1881 1.48365 -9.81443 99.1622 65.864 19.64 47.3206 144.228 45.9052 GPRESSAVG: 170120 27.6432 -2.08465 -8.95264 91.7574 74.7281 7.61908 58.3146 156.967 37.5499 TIMING: 170120 CPU: 516.06, 0.0029387/step Wall: 516.06, 0.00293871/step, 0.269283 hours remaining, 206.492188 MB of memory in use. ENERGY: 170120 745.6353 2016.4783 1982.1443 111.5756 -205962.0250 17698.0089 122.1722 0.0000 34465.1627 -148820.8478 300.9928 -183286.0105 -148723.4145 300.6248 -107.6555 -76.8606 557162.4622 46.6524 46.6404 PRESSURE: 170160 -59.8896 -18.6406 -27.4453 138.359 134.141 -22.5815 -42.0628 97.7118 -156.69 GPRESSURE: 170160 -7.52137 12.1117 -93.525 48.1628 180.951 1.06416 67.2336 36.6557 -162.584 PRESSAVG: 170160 -19.8086 -172.091 -31.0374 -13.9519 219.962 -9.72727 -26.6077 137.979 -227.02 GPRESSAVG: 170160 -21.8213 -169.836 -30.7482 -8.94348 218.614 1.11084 -27.7008 127.433 -223.832 TIMING: 170160 CPU: 516.177, 0.00293265/step Wall: 516.177, 0.00293265/step, 0.268696 hours remaining, 206.492188 MB of memory in use. ENERGY: 170160 724.4976 1999.5956 1989.1762 109.9442 -205541.1712 17656.3916 123.8211 0.0000 34090.2823 -148847.4628 297.7189 -182937.7450 -148747.2628 299.3374 -27.4795 3.6151 558095.5147 -8.9554 -9.0131 PRESSURE: 170200 26.782 47.183 178.332 117.157 188.678 121.284 167.852 135.547 79.3382 GPRESSURE: 170200 -24.7436 -15.3717 116.02 86.5963 284.336 164.869 148.224 130.367 121.625 PRESSAVG: 170200 -16.6024 -31.1132 60.2863 84.6459 127.399 38.7545 47.7753 104.596 -47.6879 GPRESSAVG: 170200 -14.1999 -47.8267 54.6964 96.206 121.837 28.1348 46.3445 105.512 -46.4676 TIMING: 170200 CPU: 516.293, 0.00288936/step Wall: 516.293, 0.00288936/step, 0.264698 hours remaining, 206.492188 MB of memory in use. ENERGY: 170200 675.0798 2051.7781 1975.9979 115.1003 -205985.2083 17935.7708 106.3421 0.0000 34265.7577 -148859.3816 299.2514 -183125.1393 -148760.8846 298.8770 98.2660 127.0727 558520.6081 21.0362 20.3899 PRESSURE: 170240 -103.088 84.3726 -51.5474 45.323 -143.38 129.013 -21.3776 17.2789 132.833 GPRESSURE: 170240 -127.644 175.098 -29.1339 66.0836 -79.9201 135.294 -69.7843 106.95 198.342 PRESSAVG: 170240 -91.2426 -69.3693 54.5092 -55.8774 133.67 101.982 52.4417 50.9054 -57.2847 GPRESSAVG: 170240 -92.4369 -58.3684 56.9223 -62.2555 135.103 102.235 48.9295 55.6788 -57.8333 TIMING: 170240 CPU: 516.41, 0.00292757/step Wall: 516.41, 0.00292757/step, 0.268165 hours remaining, 206.492188 MB of memory in use. ENERGY: 170240 731.7516 2035.0927 1997.2843 108.2317 -205867.7759 17665.4389 102.1220 0.0000 34430.9530 -148796.9017 300.6941 -183227.8547 -148702.1301 299.6199 -37.8785 -3.0741 558030.8685 -4.9526 -5.0558 PRESSURE: 170280 -202.58 116.155 15.5964 -49.6122 176.367 18.7301 16.2022 -170.655 208.98 GPRESSURE: 170280 -134.949 87.3403 -23.8901 -38.8696 169.985 -16.1313 52.1296 -164.721 234.183 PRESSAVG: 170280 -11.0227 69.0897 -28.6376 -38.5266 -31.9432 87.9395 -14.6544 -81.8545 248.397 GPRESSAVG: 170280 -10.9197 64.8964 -24.5813 -42.1735 -27.5291 83.9631 -16.366 -76.9091 244.663 TIMING: 170280 CPU: 516.528, 0.00295038/step Wall: 516.528, 0.00295038/step, 0.270222 hours remaining, 206.492188 MB of memory in use. ENERGY: 170280 719.4030 2022.4827 1988.2243 111.4894 -206035.3977 18028.5738 111.2145 0.0000 34285.4623 -148768.5477 299.4235 -183054.0100 -148675.4880 300.8777 60.9225 89.7393 557458.4150 68.4771 68.7380 PRESSURE: 170320 -53.8175 204.576 109.519 37.7616 -109.435 192.119 67.4087 54.9184 277.435 GPRESSURE: 170320 -33.4241 218.379 150.645 67.3332 -87.3319 179.715 -16.6829 94.8743 320.826 PRESSAVG: 170320 -40.3734 91.5327 75.2179 -82.2195 3.19297 111.593 50.2803 -50.6455 96.5692 GPRESSAVG: 170320 -43.9391 100.169 87.6916 -83.1936 0.469432 112.181 49.3998 -63.0264 102.498 TIMING: 170320 CPU: 516.645, 0.00291608/step Wall: 516.645, 0.00291607/step, 0.267048 hours remaining, 206.492188 MB of memory in use. ENERGY: 170320 713.8638 2006.9481 2012.8958 121.9620 -206199.1637 17818.8347 123.4265 0.0000 34652.8374 -148748.3954 302.6318 -183401.2328 -148658.3646 299.6509 38.0609 66.6898 556508.8012 19.7962 19.6760 PRESSURE: 170360 132.744 142.624 -50.2833 81.2811 -7.82793 -98.9706 -127.108 -162.366 424.168 GPRESSURE: 170360 173.483 109.162 52.627 -27.7078 38.3808 52.9913 -144.571 -210.351 426.751 PRESSAVG: 170360 -80.7785 153.003 104.799 33.9805 -80.9658 52.2336 52.6823 -54.5536 164.101 GPRESSAVG: 170360 -80.8238 147.41 98.2256 24.0338 -75.2628 51.1147 50.8564 -50.2441 158.472 TIMING: 170360 CPU: 516.759, 0.0028532/step Wall: 516.759, 0.0028532/step, 0.261258 hours remaining, 206.492188 MB of memory in use. ENERGY: 170360 727.4515 2031.4894 1973.9292 120.4971 -206273.0671 18027.3903 106.0625 0.0000 34515.7864 -148770.4606 301.4349 -183286.2470 -148683.2469 300.9665 183.0282 212.8715 555243.7084 0.7856 0.7952 PRESSURE: 170400 57.6291 153.247 -3.86613 241.087 -122.649 253.274 -73.9858 248.606 273.212 GPRESSURE: 170400 91.0497 156.693 -6.73188 289.623 -84.3069 250.338 -124.548 260.143 299.717 PRESSAVG: 170400 55.0368 155.252 11.996 174.426 -211.522 24.4277 -62.877 -4.62277 86.4635 GPRESSAVG: 170400 56.0204 153.976 9.0796 188.888 -213.776 40.3077 -66.2723 -13.7647 88.5386 TIMING: 170400 CPU: 516.877, 0.00295929/step Wall: 516.877, 0.00295929/step, 0.270939 hours remaining, 206.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170400 739.0954 1981.3078 1991.2220 103.2016 -206271.9194 18034.4566 120.2757 0.0000 34550.6713 -148751.6891 301.7396 -183302.3604 -148657.7173 300.0474 69.3974 102.1532 555638.9493 -23.3407 -23.0723 PRESSURE: 170440 -137.52 -11.9129 -44.6052 92.5484 145.903 -51.4622 -51.3192 32.6636 -92.8192 GPRESSURE: 170440 -86.6626 -26.3297 -77.5874 27.2092 202.363 -128.644 -36.5876 37.1681 -104.972 PRESSAVG: 170440 16.0084 -25.0444 -37.8633 72.2505 61.2714 -12.9566 -80.8244 36.242 -82.0886 GPRESSAVG: 170440 16.0788 -32.1306 -42.6051 64.0698 59.1046 -20.758 -72.5572 51.9104 -80.9062 TIMING: 170440 CPU: 516.995, 0.00295324/step Wall: 516.995, 0.00295324/step, 0.270353 hours remaining, 206.492188 MB of memory in use. ENERGY: 170440 729.3103 1977.0407 2007.1455 131.0381 -205869.2621 17818.5638 122.0201 0.0000 34288.7296 -148795.4140 299.4520 -183084.1435 -148697.2467 300.2869 -28.1452 3.5760 556081.9690 -1.6029 -1.9076 PRESSURE: 170480 -330.258 23.5755 52.9181 104.193 208.269 69.4701 56.6658 145.549 -114.751 GPRESSURE: 170480 -246.678 66.7166 57.6441 110.308 258.728 44.6353 36.8487 86.1492 -149.137 PRESSAVG: 170480 -92.3845 26.6988 7.21116 127.765 226.854 -96.5924 19.7042 1.02687 -192.907 GPRESSAVG: 170480 -95.2027 27.1704 10.6306 134.948 229.311 -104.813 20.2595 -4.34164 -191.494 TIMING: 170480 CPU: 517.112, 0.00290898/step Wall: 517.112, 0.00290898/step, 0.266269 hours remaining, 206.492188 MB of memory in use. ENERGY: 170480 733.9056 2028.6844 1992.8882 119.5153 -205784.6496 17614.1454 110.3681 0.0000 34316.5177 -148868.6248 299.6947 -183185.1426 -148780.6938 299.9272 -78.9130 -45.6957 556997.7808 -19.4793 -19.1286 PRESSURE: 170520 129.686 79.8934 82.5542 93.2737 144.496 -111.033 47.798 -4.13276 186.96 GPRESSURE: 170520 188.586 141.145 99.3688 62.9769 232.527 -98.4009 25.9368 -22.2486 143.791 PRESSAVG: 170520 32.163 48.6367 -6.15448 94.2798 143.321 63.6831 -23.407 136.318 -66.6212 GPRESSAVG: 170520 37.3854 60.0073 -3.7677 91.671 141.595 66.5985 -29.9705 135.335 -69.6356 TIMING: 170520 CPU: 517.228, 0.00292423/step Wall: 517.228, 0.00292423/step, 0.267632 hours remaining, 206.492188 MB of memory in use. ENERGY: 170520 717.1400 1999.3249 2005.9707 112.8625 -206058.8828 18096.4163 106.2658 0.0000 34235.4255 -148785.4771 298.9865 -183020.9026 -148686.7382 299.1094 153.7138 188.3014 556889.1094 36.2874 36.4483 PRESSURE: 170560 -96.0697 181.513 54.4904 97.7578 -117.191 -130.116 -63.9259 15.238 18.3848 GPRESSURE: 170560 -45.6191 168.744 88.0055 153.948 -39.5457 -146.339 -41.9191 7.45654 -12.3687 PRESSAVG: 170560 94.5853 161.536 -31.7207 128.284 1.4439 -144.338 -102.453 -4.23466 30.5482 GPRESSAVG: 170560 92.914 156.937 -34.414 132.513 1.51161 -147.509 -106.104 -0.579613 30.4452 TIMING: 170560 CPU: 517.344, 0.00289509/step Wall: 517.344, 0.00289509/step, 0.264933 hours remaining, 206.492188 MB of memory in use. ENERGY: 170560 702.7612 2024.9363 1963.5299 115.5707 -206021.3313 17788.0213 109.3863 0.0000 34435.1788 -148881.9467 300.7310 -183317.1254 -148782.9498 299.2637 -64.9587 -32.5111 556504.3526 42.1925 41.6236 PRESSURE: 170600 -128.742 92.1078 223.231 11.3347 203.748 -95.5759 -0.801865 -5.04265 107.819 GPRESSURE: 170600 -63.6013 143.48 159.759 -60.4326 196.418 -140.361 57.8252 -32.9912 154.127 PRESSAVG: 170600 -121.38 118.643 193.519 32.4951 -22.9252 -118.344 11.4261 7.35818 53.9188 GPRESSAVG: 170600 -123.412 112.072 193.994 27.3238 -22.8904 -112.533 17.4066 5.64851 54.795 TIMING: 170600 CPU: 517.461, 0.00291517/step Wall: 517.461, 0.00291518/step, 0.266739 hours remaining, 206.492188 MB of memory in use. ENERGY: 170600 690.7517 2032.0033 1993.7745 95.0090 -205773.6510 17630.5272 123.9598 0.0000 34393.3097 -148814.3159 300.3653 -183207.6256 -148721.2170 300.2404 60.9416 95.6478 555875.1817 -30.1288 -30.5025 PRESSURE: 170640 -451.998 134.82 221.516 73.4964 -21.0943 -29.1203 -17.6858 -10.9597 -139.156 GPRESSURE: 170640 -447.24 81.3526 282.101 151.854 10.7617 -15.5038 -73.3723 5.50195 -59.1953 PRESSAVG: 170640 -201.033 114.623 127.191 54.7483 30.5681 -13.7329 -114.862 35.4 203.114 GPRESSAVG: 170640 -197.754 110.863 133.09 52.9132 27.5809 -17.2231 -112.666 36.4645 203.572 TIMING: 170640 CPU: 517.576, 0.00288776/step Wall: 517.576, 0.00288776/step, 0.264198 hours remaining, 206.492188 MB of memory in use. ENERGY: 170640 759.8204 2038.3250 1987.5288 113.6102 -205482.3719 17429.5395 120.6473 0.0000 34299.0911 -148733.8094 299.5425 -183032.9006 -148633.7779 299.6869 -204.0827 -165.2246 556676.0474 10.8831 11.1328 PRESSURE: 170680 -191.214 198.5 77.3676 147.481 35.5755 77.1812 -14.0876 103.595 155.321 GPRESSURE: 170680 -116.324 274.824 112.316 51.0095 64.2832 84.2604 -7.82912 71.2159 148.064 PRESSAVG: 170680 -230.906 98.3266 123.321 33.1784 13.1908 -11.388 -48.4101 7.38305 161.786 GPRESSAVG: 170680 -230.203 113.946 114.791 34.8802 17.1966 -3.75054 -51.2231 8.57616 156.214 TIMING: 170680 CPU: 517.694, 0.0029331/step Wall: 517.694, 0.0029331/step, 0.268313 hours remaining, 206.492188 MB of memory in use. ENERGY: 170680 732.6994 2056.1682 2013.7778 113.6554 -205622.2602 17648.2117 115.8591 0.0000 34209.1584 -148732.7302 298.7571 -182941.8886 -148639.5718 299.4752 -0.1056 32.0077 556132.0830 -18.6432 -18.9307 PRESSURE: 170720 43.8944 122.693 117.082 119.623 90.1548 -17.019 143.21 -67.5294 -5.97452 GPRESSURE: 170720 64.9051 236.664 121.713 64.3622 121.385 -6.29379 144.13 7.24269 49.1719 PRESSAVG: 170720 3.00535 144.836 26.7008 116.158 -6.98505 47.5258 9.33173 55.7206 33.2076 GPRESSAVG: 170720 -3.85135 142.446 28.749 115.49 -1.3882 43.7198 5.11175 54.1381 36.7763 TIMING: 170720 CPU: 517.809, 0.00288052/step Wall: 517.809, 0.00288052/step, 0.263472 hours remaining, 206.492188 MB of memory in use. ENERGY: 170720 761.8131 2021.6740 1996.3312 97.1634 -205848.3711 17708.6339 106.2803 0.0000 34494.0303 -148662.4449 301.2449 -183156.4752 -148564.7875 299.4914 42.6916 78.4872 556465.9288 9.7426 10.5123 PRESSURE: 170760 -12.846 113.571 -35.1569 148.688 26.9574 253.151 -28.6272 110.201 -52.5177 GPRESSURE: 170760 -30.5094 97.1406 50.9471 214.574 68.0079 225.427 -136.424 92.4799 25.7322 PRESSAVG: 170760 -94.6596 155.781 69.5491 171.972 168.832 90.9585 86.5552 -12.055 -17.4944 GPRESSAVG: 170760 -88.7678 149.968 77.0283 181.102 153.675 87.7125 89.2903 -7.16772 -7.93791 TIMING: 170760 CPU: 517.924, 0.00286828/step Wall: 517.924, 0.00286828/step, 0.26232 hours remaining, 206.492188 MB of memory in use. ENERGY: 170760 757.6693 2043.9265 2008.1648 113.5547 -205678.3255 17715.9436 104.6432 0.0000 34308.2971 -148626.1263 299.6229 -182934.4234 -148536.2907 300.6854 -12.8021 21.0769 557143.0006 18.8925 18.9897 PRESSURE: 170800 -224.574 174.721 -72.2612 178.925 -67.179 8.37006 -61.4191 -102.315 185.762 GPRESSURE: 170800 -101.697 161.56 -97.6042 174.313 -53.1239 -40.3034 -50.7087 -150.456 162.178 PRESSAVG: 170800 -100.535 -14.924 -79.9271 17.5606 6.70858 163.168 -76.8333 34.6865 29.9213 GPRESSAVG: 170800 -99.9093 -13.7994 -90.0682 11.443 13.9106 170.705 -64.7091 20.135 22.8467 TIMING: 170800 CPU: 518.039, 0.00287616/step Wall: 518.039, 0.00287616/step, 0.263009 hours remaining, 206.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170800 786.9797 2045.3570 1987.6990 112.3461 -206065.8948 17918.5740 110.5227 0.0000 34413.3598 -148691.0566 300.5404 -183104.4164 -148599.1648 299.4460 -35.3304 2.4525 557418.4525 -21.3018 -21.0506 PRESSURE: 170840 116.221 43.0842 -4.32329 40.7374 257.852 -14.6925 -38.9036 -27.2375 21.294 GPRESSURE: 170840 118.29 3.06254 -58.0479 24.401 271.772 3.80878 -58.4595 -76.0186 100.683 PRESSAVG: 170840 1.39941 14.514 -30.8098 5.19636 84.9455 5.61662 -30.6194 -58.4117 80.9985 GPRESSAVG: 170840 -1.07421 15.0652 -33.8055 9.58109 82.9132 1.60888 -36.779 -46.3204 85.9304 TIMING: 170840 CPU: 518.154, 0.00289344/step Wall: 518.154, 0.00289344/step, 0.264557 hours remaining, 206.492188 MB of memory in use. ENERGY: 170840 743.6218 2016.8804 2016.5665 113.4787 -206199.1230 18057.1978 109.0084 0.0000 34351.4213 -148790.9482 299.9995 -183142.3695 -148694.0257 300.6475 131.7889 163.5818 557267.0394 55.7811 55.9231 PRESSURE: 170880 21.5316 97.214 -114.598 77.8479 -310.596 29.7056 -141.12 66.0441 35.597 GPRESSURE: 170880 73.9498 118.567 -187.92 133.298 -278.509 -4.85217 -25.3707 125.788 63.0391 PRESSAVG: 170880 39.0008 73.8593 -86.8107 64.7178 -46.8807 -10.4911 -109.836 5.1837 64.3154 GPRESSAVG: 170880 35.4702 76.8246 -84.6125 57.0209 -45.0798 -8.38801 -116.629 -7.58295 67.1017 TIMING: 170880 CPU: 518.272, 0.00293424/step Wall: 518.272, 0.00293424/step, 0.268255 hours remaining, 206.492188 MB of memory in use. ENERGY: 170880 739.1065 2061.5914 2007.7456 117.9827 -205861.9661 17738.7542 115.0705 0.0000 34241.3622 -148840.3530 299.0383 -183081.7152 -148738.8635 300.1225 -84.4890 -47.1735 557190.3137 18.8119 19.1640 PRESSURE: 170920 188.779 -35.2629 -90.5911 -59.2071 -189.607 -138.527 -73.9101 -23.6227 -143.62 GPRESSURE: 170920 122.172 -88.3458 -40.5923 -41.3056 -131.697 -41.5932 -94.8171 -110.402 -49.1545 PRESSAVG: 170920 85.3686 76.3776 -115.254 51.1859 -42.1293 -87.8396 -140.12 -9.31309 47.2984 GPRESSAVG: 170920 91.867 77.8816 -98.8357 54.3401 -48.4301 -86.3464 -146.743 -3.08031 47.758 TIMING: 170920 CPU: 518.388, 0.00291239/step Wall: 518.388, 0.00291239/step, 0.266225 hours remaining, 206.492188 MB of memory in use. ENERGY: 170920 719.6251 2101.8475 2026.4202 106.0560 -206083.3560 17821.6701 116.3518 0.0000 34298.8360 -148892.5492 299.5403 -183191.3853 -148800.2948 300.4753 -48.1490 -19.5598 556541.4823 30.1792 30.3983 PRESSURE: 170960 97.246 55.1486 36.1916 36.1573 -74.7291 -160.486 16.7416 -97.9783 -49.5192 GPRESSURE: 170960 137.073 51.0647 -0.257482 60.5643 -45.247 -69.4235 98.3863 -93.4909 -6.8857 PRESSAVG: 170960 107.022 63.1285 -19.3394 46.4721 -46.4851 -108.145 2.83499 -6.79416 -13.4636 GPRESSAVG: 170960 98.4101 48.5686 -28.4576 46.55 -35.3799 -114.781 6.70062 -4.64579 -15.5139 TIMING: 170960 CPU: 518.505, 0.00291323/step Wall: 518.505, 0.00291323/step, 0.266269 hours remaining, 206.492188 MB of memory in use. ENERGY: 170960 714.7260 1977.8134 2007.5538 121.7030 -206046.7394 17954.4682 119.4907 0.0000 34234.6736 -148916.3106 298.9799 -183150.9842 -148822.8585 299.3842 -9.0007 28.3135 557291.9604 15.6912 15.8388 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 171000 WRITING COORDINATES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 171000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171000 301.038 -72.4746 -92.1163 -83.0218 69.9128 -169.948 -127.369 -127.54 -253.495 GPRESSURE: 171000 293.248 -26.6173 -22.2459 -120.769 99.4726 -154.642 -142.415 -90.9168 -176.346 PRESSAVG: 171000 76.4964 -21.6751 -48.3212 -41.0192 87.1544 -201.678 -79.3628 -143.439 -125.194 GPRESSAVG: 171000 79.5862 -10.7655 -47.9159 -36.4413 85.7727 -201.042 -75.3606 -139.197 -126.297 TIMING: 171000 CPU: 518.736, 0.0057885/step Wall: 518.736, 0.0057885/step, 0.529005 hours remaining, 206.492188 MB of memory in use. ENERGY: 171000 724.5303 2042.1929 2003.6261 116.0705 -206104.9255 17840.4577 118.3470 0.0000 34401.8986 -148857.8023 300.4403 -183259.7009 -148752.4847 299.8178 39.1521 72.1249 557784.3801 12.8190 13.0206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 171000 PRESSURE: 171040 -214.562 -132.92 157.943 -84.8421 -8.7168 -34.7998 72.6118 -127.29 46.474 GPRESSURE: 171040 -200.289 -12.0278 88.9786 -160.948 81.3104 -88.5152 80.5898 -157.416 45.9745 PRESSAVG: 171040 51.714 -112.02 12.1541 -91.7144 56.828 30.5581 -38.907 9.61345 -51.453 GPRESSAVG: 171040 53.0886 -110.021 5.04376 -95.5158 53.6656 32.3916 -31.9455 2.47487 -51.1191 TIMING: 171040 CPU: 518.898, 0.00403646/step Wall: 518.898, 0.00403646/step, 0.368843 hours remaining, 206.492188 MB of memory in use. ENERGY: 171040 718.8916 2073.8853 1973.1030 107.4807 -206152.9600 17742.3828 116.8427 0.0000 34552.1847 -148868.1892 301.7528 -183420.3738 -148769.9924 300.5850 -58.9348 -24.3346 557581.1643 19.0297 18.5450 PRESSURE: 171080 -93.5416 -121.841 95.3773 -36.3783 9.94888 -59.2909 -38.1375 -279.834 -121.346 GPRESSURE: 171080 -1.07863 -79.6778 185.135 -75.8324 2.91795 -75.0337 -71.216 -209.615 -108.16 PRESSAVG: 171080 -78.8929 -150.502 235.858 -83.5545 58.5827 -11.2601 113.695 -195.677 30.1929 GPRESSAVG: 171080 -71.1699 -160.923 237.906 -77.0892 55.755 -8.96815 109.504 -188.585 25.5902 TIMING: 171080 CPU: 519.014, 0.00290978/step Wall: 519.014, 0.00290978/step, 0.265857 hours remaining, 206.492188 MB of memory in use. ENERGY: 171080 742.4232 2063.8977 1978.5257 118.4653 -205854.3673 17636.9943 123.5398 0.0000 34419.0445 -148771.4768 300.5901 -183190.5213 -148674.2523 300.1548 -68.3129 -35.4401 558061.0102 3.2942 3.3917 PRESSURE: 171120 23.312 -202.577 -12.9003 -99.2078 17.535 213.421 -112.733 60.6533 -16.2527 GPRESSURE: 171120 70.5804 -159.269 53.4478 -171.502 57.8937 166.404 -113.542 91.0079 -4.53485 PRESSAVG: 171120 -86.1075 -149.721 77.9102 -56.5122 -36.1877 147.8 -47.5098 -42.2156 -111.779 GPRESSAVG: 171120 -89.9858 -143.715 73.2886 -71.4171 -30.9123 142.5 -50.0519 -40.5202 -112.483 TIMING: 171120 CPU: 519.131, 0.00290659/step Wall: 519.131, 0.00290659/step, 0.265533 hours remaining, 206.492188 MB of memory in use. ENERGY: 171120 743.5628 2065.2115 1982.1370 130.6904 -206059.9880 17768.7523 116.3882 0.0000 34510.7815 -148742.4642 301.3912 -183253.2457 -148644.5512 300.4899 8.1981 41.3131 557494.2164 -78.0249 -77.7937 PRESSURE: 171160 -95.3553 55.3068 196.55 191.486 -191.819 13.1655 102.105 -130.194 -125.326 GPRESSURE: 171160 -5.7183 -38.4107 186.582 274.052 -187.223 19.446 88.2418 -163.077 -114.236 PRESSAVG: 171160 14.3368 -76.3462 88.1874 41.1951 -1.07721 41.9004 -1.30271 -107.164 -36.6267 GPRESSAVG: 171160 18.1783 -71.3506 77.478 42.3067 -3.92702 54.3 4.91072 -118.968 -36.65 TIMING: 171160 CPU: 519.247, 0.00291571/step Wall: 519.247, 0.00291571/step, 0.266334 hours remaining, 206.492188 MB of memory in use. ENERGY: 171160 720.9036 2052.0962 1975.9714 108.1299 -205684.7346 17779.1128 111.4304 0.0000 34154.9304 -148782.1599 298.2835 -182937.0904 -148690.1217 299.7959 -137.5001 -102.3924 558188.8226 -7.7890 -7.4662 PRESSURE: 171200 164.732 -63.9185 -83.6417 90.7024 -178.032 -5.85778 -112.124 -81.1888 5.63466 GPRESSURE: 171200 220.765 -72.3807 -115.494 89.3722 -93.0892 -39.7873 -34.1601 -151.2 -31.5723 PRESSAVG: 171200 120.367 -137.483 100.686 16.7861 -43.2089 78.0094 33.3289 -29.5443 -112.219 GPRESSAVG: 171200 114.612 -133.718 125.088 13.3797 -38.0237 71.2835 21.317 -29.3933 -111.89 TIMING: 171200 CPU: 519.364, 0.00291905/step Wall: 519.364, 0.00291906/step, 0.266607 hours remaining, 206.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 171200 690.6234 2037.6075 1956.8703 113.2339 -206017.0883 17956.0054 99.8009 0.0000 34339.9197 -148823.0272 299.8991 -183162.9468 -148729.7367 299.4648 -2.5551 32.0347 558264.1665 -11.6870 -11.7672 PRESSURE: 171240 6.15659 23.9331 98.1184 71.9618 160.058 -46.6299 96.5437 -72.7374 28.1951 GPRESSURE: 171240 22.0706 79.7556 78.9 47.7221 176.318 -125.237 55.0621 -95.6635 87.0659 PRESSAVG: 171240 99.787 -25.2019 58.5116 76.1575 84.5802 36.0513 48.8667 -12.6916 82.2768 GPRESSAVG: 171240 94.8978 -31.0639 47.1688 82.0846 85.1945 39.9821 54.2681 -12.0645 87.4535 TIMING: 171240 CPU: 519.48, 0.00289952/step Wall: 519.48, 0.00289952/step, 0.264791 hours remaining, 206.492188 MB of memory in use. ENERGY: 171240 715.7868 2082.1630 1985.0499 120.1253 -206174.7198 17889.9378 111.9057 0.0000 34462.4765 -148807.2747 300.9694 -183269.7513 -148707.8689 300.3438 64.8034 95.1514 557847.2728 88.8813 89.1819 PRESSURE: 171280 -132.489 -135.104 79.5363 -108.244 -147.148 -80.4305 35.1269 -93.4838 -99.2441 GPRESSURE: 171280 -90.9268 -184.708 78.416 -93.8899 -101.289 -74.293 40.1443 -106.785 -84.144 PRESSAVG: 171280 7.43553 -85.8488 111.505 -54.4507 -17.0354 -184.393 80.5306 -198.218 -117.031 GPRESSAVG: 171280 19.7877 -87.4642 109.105 -54.5736 -23.6224 -193.38 87.7769 -194.311 -121.764 TIMING: 171280 CPU: 519.595, 0.00288178/step Wall: 519.595, 0.00288178/step, 0.263138 hours remaining, 206.492188 MB of memory in use. ENERGY: 171280 732.7395 1971.3876 1985.6617 104.8089 -205934.2665 17617.1810 120.5021 0.0000 34535.5589 -148866.4269 301.6076 -183401.9857 -148767.1532 300.4134 -126.2936 -92.1201 558013.1164 -42.2103 -41.8663 PRESSURE: 171320 -148.485 -24.7594 79.038 -53.2736 24.6836 -195.014 79.2358 -273.386 -561.468 GPRESSURE: 171320 -76.0603 -71.8497 167.545 7.97155 0.157368 -264.692 21.3058 -244.345 -523.716 PRESSAVG: 171320 127.247 -77.8752 31.3891 -81.4797 152.794 -54.0601 11.7594 -102.332 -320.274 GPRESSAVG: 171320 121.12 -75.027 30.4888 -76.8219 158.595 -51.7034 8.87053 -93.3092 -322.015 TIMING: 171320 CPU: 519.711, 0.00288347/step Wall: 519.711, 0.00288347/step, 0.263261 hours remaining, 206.492188 MB of memory in use. ENERGY: 171320 781.6086 2030.3704 1979.8673 113.6317 -206027.2542 17759.5679 126.5823 0.0000 34299.0656 -148936.5603 299.5423 -183235.6259 -148836.6729 300.3693 -228.4229 -199.8730 557514.1065 -13.4110 -14.1000 PRESSURE: 171360 -193.058 87.0616 -26.2113 95.5479 54.7034 -63.797 -33.6502 -138.099 -300.225 GPRESSURE: 171360 -153.287 70.2309 26.8491 47.8729 41.1909 -79.1007 -46.5704 -131.985 -221.757 PRESSAVG: 171360 151.342 -52.8156 -18.0729 -54.5942 114.628 74.9952 -17.9354 -11.2776 -258.372 GPRESSAVG: 171360 153.653 -50.8636 -11.0015 -51.5972 108.051 74.951 -18.8777 -12.9212 -254.605 TIMING: 171360 CPU: 519.827, 0.00290068/step Wall: 519.827, 0.00290068/step, 0.2648 hours remaining, 206.492188 MB of memory in use. ENERGY: 171360 714.2142 1983.4899 1981.7363 112.1082 -205895.5941 17737.8109 104.3766 0.0000 34312.1269 -148949.7311 299.6563 -183261.8580 -148853.7495 300.3267 -146.1932 -111.2845 557033.4305 2.5326 2.3667 PRESSURE: 171400 147.41 23.9657 54.9282 54.2343 490.942 -112.078 -20.0293 -102.228 -82.0589 GPRESSURE: 171400 160.521 154.259 40.6163 18.354 523.358 -37.2618 -14.2286 -173.843 -21.8735 PRESSAVG: 171400 85.1181 94.8635 -49.1918 112.599 200.45 -15.146 -92.5332 -36.93 -152.535 GPRESSAVG: 171400 81.6088 97.185 -47.9286 108.801 202.697 -12.304 -93.8084 -42.1005 -151.626 TIMING: 171400 CPU: 519.943, 0.00290387/step Wall: 519.943, 0.00290388/step, 0.265059 hours remaining, 206.492188 MB of memory in use. ENERGY: 171400 685.7582 2026.3606 1973.5847 117.8229 -206272.6981 18059.4100 109.1386 0.0000 34295.1393 -149005.4838 299.5080 -183300.6231 -148908.3013 298.9575 185.4312 220.6684 555709.9682 44.3443 44.2267 PRESSURE: 171440 -105.648 9.44237 75.5997 87.9646 63.6914 9.21757 -87.7905 101.476 -126.453 GPRESSURE: 171440 -71.2464 -34.5545 49.6978 52.3194 142.915 -46.6691 -121.886 115.677 -131.811 PRESSAVG: 171440 -98.7092 33.5372 127.503 80.8159 197.15 43.2618 5.28332 94.7015 -69.8106 GPRESSAVG: 171440 -96.9005 36.2609 126.843 71.4751 198.367 48.3048 5.21213 87.6414 -74.3724 TIMING: 171440 CPU: 520.06, 0.00292735/step Wall: 520.06, 0.00292734/step, 0.267169 hours remaining, 206.492188 MB of memory in use. ENERGY: 171440 726.4469 2079.2381 1983.9135 112.3793 -205787.1042 17609.3102 110.8002 0.0000 34174.4523 -148990.5636 298.4540 -183165.0158 -148896.5560 298.5712 -56.1367 -20.0474 556583.9148 9.5436 9.0314 PRESSURE: 171480 58.4946 -28.0406 90.8794 80.3656 89.7287 -41.4164 21.1351 -14.2582 13.5919 GPRESSURE: 171480 102.425 -54.8431 106.577 49.557 139.054 -95.2735 5.11689 14.666 26.3834 PRESSAVG: 171480 -30.0096 -58.6766 135.217 39.9826 191.398 -105.624 -5.35559 -46.9385 -102.791 GPRESSAVG: 171480 -27.2713 -66.3943 134.363 51.6696 192.38 -120.701 -2.72965 -33.0996 -104.97 TIMING: 171480 CPU: 520.177, 0.00291997/step Wall: 520.177, 0.00291997/step, 0.266463 hours remaining, 206.492188 MB of memory in use. ENERGY: 171480 718.5714 2026.8048 1987.6052 121.8765 -205952.3201 17736.3974 113.0196 0.0000 34282.5824 -148965.4628 299.3983 -183248.0451 -148865.3611 299.5643 53.9384 89.2874 556061.4011 19.5325 20.0462 PRESSURE: 171520 15.4612 -270.871 -60.2947 -218.348 410.54 -159.561 -51.1473 -152.958 -12.7679 GPRESSURE: 171520 12.3789 -255.018 -103.887 -232.41 475.914 -199.898 -16.8147 -147.172 45.8838 PRESSAVG: 171520 -174.564 -97.3144 -22.7209 -22.01 240.089 -70.0549 -48.8068 -54.4129 3.88576 GPRESSAVG: 171520 -182.474 -90.0223 -22.9824 -25.8738 236.03 -65.474 -54.4989 -60.7837 15.3624 TIMING: 171520 CPU: 520.292, 0.0028858/step Wall: 520.292, 0.0028858/step, 0.263314 hours remaining, 206.492188 MB of memory in use. ENERGY: 171520 690.7289 2005.7360 1984.9631 111.9673 -206115.0965 17954.0913 114.5759 0.0000 34278.7191 -148974.3149 299.3646 -183253.0340 -148883.2415 299.5643 137.7444 178.0590 556076.2607 23.1368 22.9729 PRESSURE: 171560 -13.482 -152.643 54.8203 -101.892 19.5237 10.8355 69.0478 -91.9929 -253.039 GPRESSURE: 171560 60.4544 -165.263 24.9638 -111.541 18.9308 -49.2091 48.2125 -108.093 -224.036 PRESSAVG: 171560 -19.9207 -92.5423 -88.3826 -40.5006 251.364 -71.8905 -65.9117 -115.403 -229.936 GPRESSAVG: 171560 -17.2212 -92.3647 -82.3873 -41.3638 257.164 -74.3902 -66.6847 -110.493 -237.854 TIMING: 171560 CPU: 520.407, 0.00288605/step Wall: 520.407, 0.00288604/step, 0.263303 hours remaining, 206.492188 MB of memory in use. ENERGY: 171560 736.7407 2003.2246 1984.2599 128.0186 -206027.0965 17783.7576 108.7893 0.0000 34233.0139 -149049.2919 298.9654 -183282.3058 -148950.7073 298.7260 -82.3325 -48.2169 556916.5505 0.5023 0.6964 PRESSURE: 171600 62.0911 -151.891 7.12437 -76.1281 66.1433 38.5053 32.7341 -91.6629 -171.843 GPRESSURE: 171600 110.682 -165.883 84.8878 -95.4558 92.0004 45.8352 16.5885 -86.9099 -132.962 PRESSAVG: 171600 -19.9814 -182.128 0.164076 -125.846 131.323 90.8925 21.7508 -38.0801 -20.0521 GPRESSAVG: 171600 -11.2513 -193.369 5.02609 -124.77 126.333 99.201 17.7395 -46.4178 -22.5973 TIMING: 171600 CPU: 520.523, 0.00289386/step Wall: 520.523, 0.00289386/step, 0.263985 hours remaining, 206.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 171600 754.1834 1993.2315 1999.4128 113.9191 -206099.4204 17878.1950 105.3325 0.0000 34291.5109 -148963.6353 299.4763 -183255.1462 -148868.4822 298.8051 -14.5362 23.2404 556388.5366 30.4297 30.8281 PRESSURE: 171640 -12.181 -89.5654 68.8642 -59.9642 60.3141 178.461 37.0644 83.6985 148.006 GPRESSURE: 171640 18.6652 -162.289 100.159 -29.037 100.486 121.784 0.58719 108.853 181.867 PRESSAVG: 171640 208.044 -162.943 -21.2643 -111.043 -3.67039 112.534 -31.9703 10.1891 -135.643 GPRESSAVG: 171640 195.202 -166.089 -34.8075 -107.351 6.36813 108.153 -23.252 12.4592 -132.057 TIMING: 171640 CPU: 520.64, 0.00290914/step Wall: 520.64, 0.00290914/step, 0.265346 hours remaining, 206.492188 MB of memory in use. ENERGY: 171640 727.1359 1999.3722 1964.6857 111.8178 -206056.7025 17958.9858 112.7348 0.0000 34201.4046 -148980.5658 298.6894 -183181.9704 -148879.3535 298.9250 65.3798 100.3394 555333.1349 22.9102 23.1713 PRESSURE: 171680 -21.5208 -177.239 -127.823 -167.908 -224.171 -4.57024 -133.079 -6.28861 -304.828 GPRESSURE: 171680 18.2657 -210.795 -85.3833 -230.442 -146.407 -22.7214 -91.2554 -56.3695 -318.165 PRESSAVG: 171680 32.4668 -113.43 9.82062 -87.6694 -43.5488 116.12 -9.9356 55.9994 -66.9188 GPRESSAVG: 171680 45.607 -111.321 6.37296 -91.7888 -50.6484 116.165 -3.36757 55.5865 -71.0535 TIMING: 171680 CPU: 520.755, 0.00288804/step Wall: 520.755, 0.00288804/step, 0.263389 hours remaining, 206.492188 MB of memory in use. ENERGY: 171680 755.6751 2021.7684 2007.5625 118.4223 -205938.2282 17650.0643 111.0897 0.0000 34279.7646 -148993.8812 299.3737 -183273.6458 -148899.7939 298.8277 -183.5065 -148.7686 556604.2483 -26.0003 -25.3650 PRESSURE: 171720 -195.928 -194.318 66.0405 -211.078 -145.069 -68.8395 189.869 20.4357 -233.295 GPRESSURE: 171720 -118.169 -231.805 181.807 -181.991 -149.901 -75.4341 63.3166 61.4817 -215.79 PRESSAVG: 171720 110.789 -119.377 -57.5867 -118.009 -18.3892 -24.4131 3.94648 29.6327 0.150663 GPRESSAVG: 171720 104.729 -114.182 -43.1028 -119.361 -19.3328 -23.8105 -8.55176 38.03 6.30263 TIMING: 171720 CPU: 520.869, 0.00285994/step Wall: 520.869, 0.00285994/step, 0.260795 hours remaining, 206.492188 MB of memory in use. ENERGY: 171720 694.7759 2071.0399 1974.3459 101.4528 -205296.4725 17358.7066 117.7707 0.0000 34033.9773 -148944.4036 297.2272 -182978.3808 -148846.5786 299.4586 -191.4308 -161.2865 557271.6510 30.8503 30.5664 PRESSURE: 171760 -360.061 16.726 -223.679 -38.7521 -52.319 -200.228 -84.2696 -73.7044 -546.229 GPRESSURE: 171760 -339.412 -55.3368 -231.027 -5.92138 54.5159 -149.382 -65.2815 -140.529 -565.527 PRESSAVG: 171760 55.4243 -1.39328 21.4962 -39.7547 73.5023 -84.5821 153.07 29.6373 -190.328 GPRESSAVG: 171760 56.4557 -1.812 15.4249 -38.1756 80.4287 -81.4177 146.713 18.4894 -196.075 TIMING: 171760 CPU: 520.986, 0.0029207/step Wall: 520.986, 0.00292071/step, 0.266304 hours remaining, 206.492188 MB of memory in use. ENERGY: 171760 737.0571 2067.4168 1977.1119 118.5943 -205352.4745 17339.0666 119.0913 0.0000 34127.3796 -148866.7569 298.0429 -182994.1365 -148783.8248 298.1828 -319.5364 -283.4746 557096.7130 -20.4672 -19.7303 PRESSURE: 171800 -0.850574 -52.3638 -85.6976 -109.043 -21.0022 -125.186 30.1778 15.7255 83.3452 GPRESSURE: 171800 41.2572 -53.9843 -77.2451 -13.72 40.1258 -116.864 31.2296 26.2037 81.4762 PRESSAVG: 171800 -108.912 -14.0021 -170.391 -64.4338 152.14 -168.41 -36.316 -32.4231 -171.149 GPRESSAVG: 171800 -108.869 -24.1541 -180.453 -60.5162 145.593 -168.974 -23.9841 -22.5003 -164.232 TIMING: 171800 CPU: 521.104, 0.00293475/step Wall: 521.104, 0.00293475/step, 0.267552 hours remaining, 206.492188 MB of memory in use. ENERGY: 171800 733.7119 2031.1228 1968.6596 114.2004 -206125.4857 17796.7746 118.8272 0.0000 34449.6239 -148912.5653 300.8571 -183362.1891 -148822.5328 299.9189 20.4975 54.2864 556257.7927 -42.6405 -42.5026 PRESSURE: 171840 -9.74733 179.798 -334.473 83.6053 -141.258 -60.6268 -157.453 -10.8087 191.745 GPRESSURE: 171840 28.0514 256.408 -327.346 23.7902 -118.479 -78.2382 -212.535 -55.4168 238.503 PRESSAVG: 171840 41.4569 138.049 -135.912 52.178 -2.79806 -117.929 14.1869 -1.75661 135.221 GPRESSAVG: 171840 39.2368 142.031 -129.598 38.412 2.98272 -119.666 15.5243 -14.2977 131.218 TIMING: 171840 CPU: 521.222, 0.00294667/step Wall: 521.222, 0.00294667/step, 0.268605 hours remaining, 206.492188 MB of memory in use. ENERGY: 171840 728.5707 2008.8222 1975.0324 113.2424 -205907.7673 17805.1705 119.5767 0.0000 34274.5092 -148882.8434 299.3278 -183157.3526 -148791.1216 300.8051 13.5799 49.3584 556551.4925 57.9599 57.8126 PRESSURE: 171880 -61.6511 182.197 -33.0508 134.988 -202.837 74.4882 73.6283 51.788 -396.619 GPRESSURE: 171880 -50.0946 206.565 -81.6028 180.666 -186.334 114.745 38.7247 38.3839 -326.07 PRESSAVG: 171880 47.8961 122.139 -152.581 47.0463 -56.8776 -4.3188 -6.26548 -7.11186 -91.422 GPRESSAVG: 171880 52.3511 131.826 -136.55 50.4827 -59.6244 1.42715 -14.1228 -6.47072 -93.0529 TIMING: 171880 CPU: 521.34, 0.0029508/step Wall: 521.34, 0.0029508/step, 0.268949 hours remaining, 206.492188 MB of memory in use. ENERGY: 171880 715.5684 2058.0003 1977.5756 113.4676 -205731.6572 17596.1021 122.2963 0.0000 34299.5683 -148849.0785 299.5467 -183148.6469 -148748.8624 300.5142 -220.3691 -187.4997 556972.8616 -33.4678 -33.4421 PRESSURE: 171920 359.297 -24.6632 40.5642 13.3862 -209.332 103.974 82.7812 37.1661 83.8767 GPRESSURE: 171920 365.02 -66.288 11.1503 -63.3539 -142.377 160.578 56.1583 22.8394 109.931 PRESSAVG: 171920 107.595 139.158 -86.7219 130.963 41.932 153.351 -19.6413 94.1751 -113.365 GPRESSAVG: 171920 105.576 130.43 -101.91 136.969 38.0886 143.492 -17.5262 105.561 -108.396 TIMING: 171920 CPU: 521.457, 0.002928/step Wall: 521.457, 0.00292799/step, 0.266838 hours remaining, 206.492188 MB of memory in use. ENERGY: 171920 692.1339 2101.9961 1981.8667 129.1259 -206159.4240 17963.2573 120.1231 0.0000 34430.2953 -148740.6257 300.6883 -183170.9210 -148644.9042 300.5072 77.9471 110.8577 556173.2729 12.0541 11.7561 PRESSURE: 171960 -18.1369 -135.499 -172.746 -77.0117 126.901 155.418 -218.189 66.464 -47.3257 GPRESSURE: 171960 -20.6575 -120.549 -76.8158 -16.1727 167.925 157.351 -238.307 98.152 10.0197 PRESSAVG: 171960 184.051 -127.889 -10.6738 -58.4444 50.1119 120.946 -8.6612 58.7166 -154.533 GPRESSAVG: 171960 181.947 -133.683 -7.79625 -55.3645 47.4611 122.528 -16.2624 53.1447 -148.59 TIMING: 171960 CPU: 521.572, 0.00288943/step Wall: 521.572, 0.00288943/step, 0.263291 hours remaining, 206.492188 MB of memory in use. ENERGY: 171960 699.4609 2044.7758 1952.0000 105.3308 -205923.4582 17765.3318 112.9520 0.0000 34441.9365 -148801.6705 300.7900 -183243.6070 -148704.4771 300.1834 20.4795 52.4292 556860.3716 26.5433 26.9391 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 172000 WRITING COORDINATES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 172000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 172000 -259.315 139.225 7.04818 129.343 -124.02 28.8064 -66.7719 -48.3572 -206.526 GPRESSURE: 172000 -193.472 173.95 47.5006 76.9332 -100.444 16.4839 -78.4458 0.029355 -196.892 PRESSAVG: 172000 -118.793 -83.1159 80.0714 -63.1909 30.5539 56.2988 0.410433 -27.5982 -98.8565 GPRESSAVG: 172000 -116.088 -75.4077 74.5299 -71.5987 32.4693 55.7816 14.9286 -22.4738 -105.324 TIMING: 172000 CPU: 521.723, 0.00376901/step Wall: 521.723, 0.00376901/step, 0.343398 hours remaining, 206.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 172000 707.5556 2024.8792 1978.3583 118.8157 -205822.8927 17577.5301 113.8096 0.0000 34458.4071 -148843.5370 300.9338 -183301.9441 -148741.9503 299.5492 -196.6205 -163.6029 557190.2762 -62.3653 -62.9811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 172000 PRESSURE: 172040 110.171 -39.2674 77.9088 -114.681 283.132 -92.7507 -17.7512 -78.9541 155.88 GPRESSURE: 172040 137.377 -162.834 46.8799 -14.801 305.443 -98.2909 48.6717 22.8804 197.032 PRESSAVG: 172040 57.1995 19.0584 -47.2513 -30.2018 46.4927 -10.3807 -114.329 -55.755 -82.0807 GPRESSAVG: 172040 55.5391 14.053 -53.3442 -26.2425 50.5869 -0.73685 -118.86 -58.232 -84.5159 TIMING: 172040 CPU: 521.843, 0.00298722/step Wall: 521.843, 0.00298722/step, 0.272136 hours remaining, 206.492188 MB of memory in use. ENERGY: 172040 725.6842 2035.6038 1989.3453 119.3281 -206029.5737 17950.6014 121.0383 0.0000 34249.2578 -148838.7148 299.1073 -183087.9726 -148744.4811 299.6812 183.0607 213.2842 556619.1411 7.2039 7.2034 PRESSURE: 172080 121.825 18.3288 167.438 -60.7797 345.847 -226.887 2.23407 -40.897 44.6866 GPRESSURE: 172080 107.215 52.8307 151.91 -45.6288 419.541 -289.093 46.1834 9.34104 79.2192 PRESSAVG: 172080 -99.2779 0.803188 53.8154 -80.9312 136.094 -96.7189 -77.4476 8.81333 8.19704 GPRESSAVG: 172080 -94.8684 -2.89386 60.2305 -79.9444 131.044 -103.433 -82.8424 -3.31522 9.24243 TIMING: 172080 CPU: 521.959, 0.00289912/step Wall: 521.959, 0.00289912/step, 0.264077 hours remaining, 206.492188 MB of memory in use. ENERGY: 172080 689.0366 2037.3912 1957.9774 112.4277 -206006.6169 17884.8942 122.4450 0.0000 34348.0610 -148854.3837 299.9702 -183202.4448 -148751.0617 299.2193 170.7864 201.9921 556265.0841 15.0044 15.1393 PRESSURE: 172120 -67.3116 110.317 -10.7767 25.0806 276.607 19.3228 -79.7469 186.787 -38.2135 GPRESSURE: 172120 18.5855 63.4611 -63.2729 -3.6358 271.074 22.9993 62.5121 222.015 -22.5827 PRESSAVG: 172120 -44.9391 95.968 128.477 13.6742 206.087 -140.855 -5.63562 49.907 -124.506 GPRESSAVG: 172120 -48.1424 112.051 129.103 10.8493 204.836 -134.782 2.04827 53.0896 -120.315 TIMING: 172120 CPU: 522.075, 0.00290453/step Wall: 522.075, 0.00290454/step, 0.264539 hours remaining, 206.492188 MB of memory in use. ENERGY: 172120 745.2391 2044.1773 1972.9242 116.3236 -206195.2752 17943.2906 130.5162 0.0000 34374.9143 -148867.8898 300.2047 -183242.8042 -148768.4937 298.8930 57.0272 89.0257 556628.8493 12.2140 12.1263 PRESSURE: 172160 69.3193 -177.878 76.3426 -230.315 31.1124 25.7636 61.4578 117.6 41.1251 GPRESSURE: 172160 125.675 -187.886 121.048 -217.327 80.085 -23.8574 48.3617 23.017 44.073 PRESSAVG: 172160 -39.8371 -53.2597 -33.7108 -124.603 160.366 5.31374 -68.8563 140.543 -59.839 GPRESSAVG: 172160 -40.7209 -56.9269 -37.9892 -113.204 168.143 -0.715636 -73.068 146.301 -66.7778 TIMING: 172160 CPU: 522.192, 0.00292835/step Wall: 522.192, 0.00292835/step, 0.266675 hours remaining, 206.492188 MB of memory in use. ENERGY: 172160 677.2630 2062.1083 1996.0935 117.5656 -205753.1884 17710.1616 119.7565 0.0000 34215.4189 -148854.8210 298.8118 -183070.2399 -148759.3383 299.4168 47.1856 83.2777 558182.0427 20.2298 20.2149 PRESSURE: 172200 -169.264 68.4186 -141.11 49.8234 -24.5136 39.9238 -63.9874 45.8802 -144.977 GPRESSURE: 172200 -151.41 -49.8581 -196.533 4.83606 12.0615 16.5373 0.162601 -17.7768 -96.5845 PRESSAVG: 172200 67.0376 -24.376 55.3249 -60.1185 27.8274 -82.4377 91.4498 -42.9507 -26.3081 GPRESSAVG: 172200 70.5134 -34.8707 48.3536 -71.7663 20.9126 -89.0122 93.7097 -40.6549 -22.9959 TIMING: 172200 CPU: 522.308, 0.00289313/step Wall: 522.308, 0.00289313/step, 0.263436 hours remaining, 206.492188 MB of memory in use. ENERGY: 172200 761.7122 2045.4749 1982.8908 124.2573 -205909.6963 17823.6836 112.7110 0.0000 34206.1104 -148852.8561 298.7305 -183058.9665 -148757.7833 299.0740 -112.9183 -78.6442 558306.0403 22.8523 22.8100 PRESSURE: 172240 133.857 7.4189 -12.4046 27.0617 -46.647 15.6702 122.786 -52.5671 -223.59 GPRESSURE: 172240 143.571 71.6114 -85.1942 29.4762 -46.9511 28.4915 110.745 25.7805 -154.318 PRESSAVG: 172240 44.5369 5.22245 -110.801 8.22988 19.4093 26.6597 3.38586 -3.3238 -168.797 GPRESSAVG: 172240 38.003 13.7042 -107.438 7.37137 21.7025 40.3792 0.603363 -7.99751 -165.542 TIMING: 172240 CPU: 522.424, 0.00290133/step Wall: 522.424, 0.00290132/step, 0.264149 hours remaining, 206.492188 MB of memory in use. ENERGY: 172240 730.4979 2058.0457 1992.4649 107.1409 -205846.7957 17735.3665 113.6558 0.0000 34226.0209 -148883.6031 298.9044 -183109.6240 -148792.6464 298.7890 -45.4601 -19.2326 557862.4737 -34.9503 -35.2790 PRESSURE: 172280 -273.396 37.5254 -301.126 83.3583 -20.8017 -103.407 -164.547 -109.139 -205.418 GPRESSURE: 172280 -228.157 19.523 -300.516 54.7397 -38.8552 -89.7496 -189.009 -111.16 -126.181 PRESSAVG: 172280 -20.7701 -78.2308 -115.169 -40.7892 -9.72909 -11.5807 35.6647 -66.904 35.4101 GPRESSAVG: 172280 -17.1512 -84.454 -127.838 -38.4029 -12.062 -14.7358 43.133 -61.7103 33.9535 TIMING: 172280 CPU: 522.541, 0.00293033/step Wall: 522.541, 0.00293033/step, 0.266757 hours remaining, 206.492188 MB of memory in use. ENERGY: 172280 736.1214 2032.2671 1967.3085 103.8460 -205768.6889 17615.5932 104.8264 0.0000 34298.4216 -148910.3047 299.5366 -183208.7263 -148816.9863 299.2210 -166.5386 -131.0643 558392.2869 1.6370 1.5801 LDB: ============= START OF LOAD BALANCING ============== 525.95 LDB: ============== END OF LOAD BALANCING =============== 525.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 525.951 PRESSURE: 172320 -96.5943 -46.1653 -87.4243 -1.90998 -92.8933 -117.115 33.9074 -26.2364 -512.033 GPRESSURE: 172320 -80.4132 -73.1994 -132.848 32.3506 -22.5802 -35.3134 -45.1352 -43.3814 -505.598 PRESSAVG: 172320 44.5638 6.57295 -107.909 64.1308 45.5878 -153.422 26.3625 -98.854 -73.4625 GPRESSAVG: 172320 41.3909 10.4565 -89.3192 59.8721 47.5628 -157.827 22.3045 -98.1996 -71.2346 TIMING: 172320 CPU: 522.658, 0.00293388/step Wall: 522.658, 0.00293388/step, 0.267048 hours remaining, 206.226562 MB of memory in use. ENERGY: 172320 740.3840 2062.7482 1969.8787 117.1567 -205856.0138 17519.1590 112.8342 0.0000 34427.2118 -148906.6412 300.6614 -183333.8531 -148801.1996 300.0277 -233.8401 -202.8639 557844.2691 5.5630 5.9064 PRESSURE: 172360 -207.634 -70.9743 12.269 -71.9993 178.005 -30.8346 5.18834 101.155 -332.709 GPRESSURE: 172360 -158.077 -139.193 18.7578 -90.5782 268.17 -39.5106 8.15372 120.808 -366.98 PRESSAVG: 172360 -89.7925 -65.7933 -60.8447 -55.2952 71.4946 -132.633 -10.032 -19.0934 -79.5905 GPRESSAVG: 172360 -90.4952 -71.2668 -62.6613 -43.7791 72.0581 -127.436 -11.6795 -23.5967 -78.532 TIMING: 172360 CPU: 522.777, 0.0029597/step Wall: 522.777, 0.0029597/step, 0.269365 hours remaining, 206.226562 MB of memory in use. ENERGY: 172360 701.2187 2064.5950 1991.3665 110.3849 -205616.9552 17550.0382 118.1417 0.0000 34173.6158 -148907.5944 298.4467 -183081.2102 -148820.1413 299.5455 -120.7793 -85.6289 558237.6864 -32.6295 -32.3230 LDB: ============= START OF LOAD BALANCING ============== 526.245 LDB: Largest compute 4820 load 0.028592 is 24.3% of average load 0.117555 LDB: Average compute 0.001720 is 1.5% of average load 0.117555 LDB: TIME 526.247 LOAD: AVG 0.117555 MAX 0.163177 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.227 MB LDB: TIME 526.248 LOAD: AVG 0.117555 MAX 0.163177 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.227 MB LDB: TIME 526.248 LOAD: AVG 0.117555 MAX 0.163177 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.227 MB LDB: ============== END OF LOAD BALANCING =============== 526.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 526.254 PRESSURE: 172400 40.7574 -197.102 -21.8562 -174.795 146.135 68.9717 -57.7358 144.087 38.7495 GPRESSURE: 172400 59.407 -230.975 34.4328 -136.297 236.775 -23.1736 -96.981 235.608 8.42644 PRESSAVG: 172400 52.7767 -84.9756 -18.4227 -70.1465 95.8128 6.03114 -44.8091 121.75 -144.035 GPRESSAVG: 172400 60.646 -84.5701 -13.6664 -80.904 94.5281 7.91384 -50.4124 121.188 -151.672 TIMING: 172400 CPU: 522.903, 0.00315446/step Wall: 522.903, 0.00315445/step, 0.287055 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 172400 721.4206 2070.0141 1982.7517 118.0102 -206316.5870 17967.0090 110.7992 0.0000 34528.8333 -148817.7489 301.5489 -183346.5822 -148726.4679 299.4883 75.2140 101.5363 556586.8499 1.5181 1.1673 PRESSURE: 172440 244.122 -68.7629 94.3368 28.5738 3.97085 -78.0243 -29.7833 -115.249 -1.66455 GPRESSURE: 172440 268.367 -86.2542 60.0086 75.3618 53.9773 -22.4989 28.2717 -112.085 14.1519 PRESSAVG: 172440 32.7816 -103.438 -15.504 -47.5766 175.865 50.7641 -98.823 42.9264 -132.325 GPRESSAVG: 172440 32.0877 -100.872 -9.08993 -37.3324 179.572 60.8693 -107.369 40.5681 -135.382 TIMING: 172440 CPU: 523.021, 0.00295796/step Wall: 523.021, 0.00295796/step, 0.269141 hours remaining, 205.988281 MB of memory in use. ENERGY: 172440 718.2337 2010.5653 2011.6573 112.8590 -205972.7728 17814.0980 115.3097 0.0000 34333.2846 -148856.7652 299.8411 -183190.0498 -148765.8619 299.7836 82.1427 112.1655 556462.7054 25.4406 25.4258 PRESSURE: 172480 -239.236 -55.8505 -8.72005 1.44484 214.569 -31.7775 -51.7915 -69.3397 5.11727 GPRESSURE: 172480 -193.072 -31.3017 -29.2689 -76.078 240.697 -48.7528 -38.3554 -73.8529 21.1558 PRESSAVG: 172480 41.3278 -3.90663 -34.0569 67.8594 112.816 -23.381 -126.803 -64.6062 -16.2852 GPRESSAVG: 172480 41.2799 -0.506309 -47.3448 47.399 114.89 -26.1668 -107.275 -62.203 -17.1809 TIMING: 172480 CPU: 523.139, 0.00295337/step Wall: 523.139, 0.00295337/step, 0.268691 hours remaining, 205.988281 MB of memory in use. ENERGY: 172480 760.1873 2044.2138 1987.8856 114.5791 -205976.7147 17784.8779 117.8299 0.0000 34308.9467 -148858.1945 299.6286 -183167.1411 -148764.1510 299.3908 -6.5164 22.9270 557139.0905 45.9527 46.3296 PRESSURE: 172520 -304.886 -7.67156 167.547 1.66174 -24.9774 -36.39 156.045 1.34116 226.386 GPRESSURE: 172520 -231.548 52.5066 88.7447 53.8924 -1.77684 57.8745 201.104 -19.2763 233.711 PRESSAVG: 172520 -126.446 -79.8432 44.8567 -37.8947 76.8872 -34.3067 11.9114 -35.8929 -3.58555 GPRESSAVG: 172520 -128.021 -79.2952 54.8375 -30.4682 70.2332 -53.7264 -4.25852 -25.688 3.87759 TIMING: 172520 CPU: 523.255, 0.0028939/step Wall: 523.255, 0.0028939/step, 0.263248 hours remaining, 205.988281 MB of memory in use. ENERGY: 172520 721.4616 2029.0002 1989.5552 105.0074 -206008.0161 17853.6277 119.3447 0.0000 34319.7733 -148870.2461 299.7231 -183190.0194 -148774.1763 299.4409 -34.4925 0.1288 558088.6356 -17.7149 -17.9702 PRESSURE: 172560 267.832 -194.62 72.8805 -231.533 87.4494 -18.8035 60.4852 44.2736 90.2552 GPRESSURE: 172560 226.983 -162.976 103.672 -214.548 139.509 -34.5699 75.636 38.2721 166.453 PRESSAVG: 172560 -17.5595 -43.0361 130.749 -64.0429 10.4651 -97.0558 135.786 -41.9866 15.1038 GPRESSAVG: 172560 -17.7377 -45.937 130.096 -59.2362 17.1185 -96.8078 140.528 -43.9465 7.92374 TIMING: 172560 CPU: 523.373, 0.00294272/step Wall: 523.373, 0.00294273/step, 0.267657 hours remaining, 206.191406 MB of memory in use. ENERGY: 172560 670.3843 2054.2119 1984.4439 118.9119 -205967.6295 17970.8281 114.8107 0.0000 34201.3574 -148852.6812 298.6890 -183054.0387 -148757.2815 299.5239 148.5122 177.6485 557875.9468 2.6698 2.4348 PRESSURE: 172600 -100.221 29.678 4.55342 69.9995 -70.1901 -34.2876 -8.24163 -34.9832 353.806 GPRESSURE: 172600 -83.8178 -81.1367 62.2394 140.427 -14.2682 -12.431 -38.7803 -19.404 389.161 PRESSAVG: 172600 -33.9613 -39.2004 -18.3765 -49.8624 -6.97914 -68.7487 -29.187 -33.343 138.723 GPRESSAVG: 172600 -33.4614 -47.5854 -22.2781 -47.15 -9.64586 -68.3629 -36.873 -35.3395 140.806 TIMING: 172600 CPU: 523.489, 0.00290914/step Wall: 523.489, 0.00290914/step, 0.26457 hours remaining, 206.191406 MB of memory in use. ENERGY: 172600 703.2661 2067.0020 1999.5588 103.3883 -205706.1739 17669.9058 109.5332 0.0000 34236.4830 -148817.0366 298.9957 -183053.5197 -148730.2736 299.6478 61.1317 97.0251 558054.6774 32.5943 32.5662 PRESSURE: 172640 30.8582 91.6566 141.089 134.953 86.875 44.3148 84.6694 41.651 49.2462 GPRESSURE: 172640 126.092 78.2042 134.332 142.457 122.626 88.555 108.913 82.7193 27.2204 PRESSAVG: 172640 -136.464 -10.3213 136.906 40.6555 -9.99676 55.9666 100.412 46.5599 47.6971 GPRESSAVG: 172640 -140.718 -9.19207 137.734 37.9139 -7.02908 61.2517 115.839 44.0364 49.4994 TIMING: 172640 CPU: 523.606, 0.00291405/step Wall: 523.606, 0.00291405/step, 0.264985 hours remaining, 206.191406 MB of memory in use. ENERGY: 172640 717.9011 2049.1227 2008.6858 131.4370 -205772.0300 17782.4254 112.4326 0.0000 34139.0154 -148831.0101 298.1445 -182970.0255 -148741.2349 298.0987 55.6598 91.9796 557850.4039 -32.9212 -32.7492 PRESSURE: 172680 -172.012 45.8451 40.103 78.0885 22.6134 -95.8191 53.6493 -91.2316 -90.7542 GPRESSURE: 172680 -147.302 -51.0547 39.3951 171.134 -1.6979 -35.5125 -43.4404 -58.6219 3.71356 PRESSAVG: 172680 -121.11 87.3966 66.7978 133.865 79.7075 -5.45644 48.8686 -18.3418 -23.381 GPRESSAVG: 172680 -121.059 94.7654 62.657 135.052 75.8237 1.90895 44.8682 -31.7353 -19.7979 TIMING: 172680 CPU: 523.722, 0.00292196/step Wall: 523.722, 0.00292196/step, 0.265671 hours remaining, 206.191406 MB of memory in use. ENERGY: 172680 762.8778 2075.2965 1969.0141 117.9560 -205871.6368 17682.5382 104.5598 0.0000 34302.2012 -148857.1932 299.5697 -183159.3944 -148764.7013 299.3904 -80.0511 -48.4287 558025.0548 -21.5944 -21.6779 PRESSURE: 172720 279.166 -20.38 78.4923 -32.5139 314.705 -59.2129 158.353 28.138 0.260213 GPRESSURE: 172720 327.125 18.0791 85.0475 -40.3985 336.658 -79.7842 162.131 -36.7 26.0578 PRESSAVG: 172720 8.36294 -0.589723 -45.0841 3.34755 114.559 -30.466 5.45987 32.2318 -75.6745 GPRESSAVG: 172720 9.18367 2.95247 -48.8344 0.649616 113.324 -31.2982 3.8994 37.5222 -77.0773 TIMING: 172720 CPU: 523.84, 0.00294363/step Wall: 523.84, 0.00294363/step, 0.267609 hours remaining, 206.191406 MB of memory in use. ENERGY: 172720 735.0206 2063.9855 1963.7040 105.5971 -206091.9555 18043.2716 101.6864 0.0000 34216.5551 -148862.1352 298.8217 -183078.6903 -148774.6114 300.1453 198.0435 229.9469 557503.1049 15.7493 15.1436 PRESSURE: 172760 -206.632 -5.91554 -71.8344 -68.0876 -119.003 -50.3283 -17.6878 -76.934 38.3666 GPRESSURE: 172760 -224.478 -109.574 -171.331 6.15418 -77.2193 -21.3392 -13.5987 -99.2658 106.155 PRESSAVG: 172760 49.6258 6.84837 -116.391 -38.0175 -38.6952 -12.0292 -39.3031 0.994352 -2.06257 GPRESSAVG: 172760 47.623 -0.702434 -108.88 -34.4719 -37.8745 -19.9309 -39.5907 7.86918 -0.77745 TIMING: 172760 CPU: 523.957, 0.00292459/step Wall: 523.957, 0.00292459/step, 0.265845 hours remaining, 206.191406 MB of memory in use. ENERGY: 172760 753.2574 2106.8942 1945.7920 112.5828 -206161.3498 17845.5653 113.3011 0.0000 34413.7874 -148870.1695 300.5442 -183283.9569 -148770.7122 299.6222 -95.7561 -65.1808 557932.7007 2.9560 2.9903 PRESSURE: 172800 82.1319 -132.9 101.056 -155.248 -130.792 21.9463 81.5074 27.9303 8.50997 GPRESSURE: 172800 174.65 -24.0577 64.4928 -240.019 -94.3228 -20.5642 128.068 68.8901 -32.4188 PRESSAVG: 172800 -60.9721 94.9997 55.3987 47.4311 -6.51553 8.45046 66.1868 -2.86882 -63.3368 GPRESSAVG: 172800 -59.5246 97.2412 57.6333 45.6342 -8.07863 14.7041 66.8024 0.616014 -61.7758 TIMING: 172800 CPU: 524.073, 0.00289879/step Wall: 524.073, 0.00289879/step, 0.263468 hours remaining, 206.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 172800 720.1424 2058.7494 1979.6374 118.1285 -206418.8886 18044.7298 119.0708 0.0000 34500.7153 -148877.7151 301.3033 -183378.4303 -148777.3804 300.4217 -13.3834 15.9694 557991.1944 -43.6081 -43.1263 PRESSURE: 172840 -92.3966 134.444 -46.0571 132.551 8.19028 45.175 -114.013 56.1285 188.382 GPRESSURE: 172840 -37.7616 126.644 -22.6818 102.459 49.7597 12.1046 -134.629 65.3154 187.782 PRESSAVG: 172840 81.649 60.3366 53.092 53.2949 -50.8123 6.53736 12.3634 5.17559 -57.6846 GPRESSAVG: 172840 82.6721 68.8018 63.0457 55.3917 -53.118 -0.282188 8.0246 0.458164 -56.8973 TIMING: 172840 CPU: 524.19, 0.00292677/step Wall: 524.19, 0.00292677/step, 0.265978 hours remaining, 206.191406 MB of memory in use. ENERGY: 172840 733.9285 2035.3101 1990.2316 112.6493 -206319.4052 18013.9138 105.9165 0.0000 34428.4548 -148899.0008 300.6723 -183327.4555 -148802.1845 299.8248 34.7253 66.5934 557820.5851 -8.9493 -9.1144 PRESSURE: 172880 121.165 62.0908 174.148 6.67349 75.1605 -153.902 78.9152 -179.147 344.88 GPRESSURE: 172880 139.532 104.539 138.412 -44.8924 133.423 -178.308 168.152 -194.169 360.183 PRESSAVG: 172880 -113.699 5.1569 1.31413 -16.2963 -136.141 -76.3574 -76.3412 -53.4016 142.548 GPRESSAVG: 172880 -118.543 1.56395 -3.87099 -18.3939 -132.527 -70.6362 -84.6275 -48.0396 143.37 TIMING: 172880 CPU: 524.308, 0.00295335/step Wall: 524.308, 0.00295335/step, 0.268361 hours remaining, 206.191406 MB of memory in use. ENERGY: 172880 722.5009 2027.6314 1972.7018 111.6129 -206077.1253 17911.3683 104.1675 0.0000 34351.3022 -148875.8403 299.9985 -183227.1425 -148781.1333 300.5691 180.4019 211.0460 556509.8031 -35.7637 -35.9003 PRESSURE: 172920 -67.216 52.294 241.286 -16.2053 -119.812 58.0947 140.799 -10.4657 -175.787 GPRESSURE: 172920 -34.5436 75.6246 275.108 -8.76348 -47.2787 66.7097 191.838 -3.16699 -186.212 PRESSAVG: 172920 -37.0947 90.5805 211.144 29.0124 68.9092 -7.77346 101.215 -75.6669 34.9209 GPRESSAVG: 172920 -31.4218 90.2894 208.009 21.3782 65.4409 -12.7578 112.668 -89.1515 32.5896 TIMING: 172920 CPU: 524.428, 0.00298793/step Wall: 524.428, 0.00298793/step, 0.27147 hours remaining, 206.191406 MB of memory in use. ENERGY: 172920 736.4295 2074.7597 1968.7836 112.7762 -205451.6710 17455.5535 112.7112 0.0000 34107.6430 -148883.0143 297.8705 -182990.6573 -148794.8745 299.0496 -120.9385 -89.3449 556949.3756 22.2451 22.2029 PRESSURE: 172960 -201.535 110.153 169.73 53.2271 44.1173 75.7833 88.7854 46.572 -401.389 GPRESSURE: 172960 -220.688 146.806 113.064 42.8156 95.8731 25.0761 130.39 61.227 -329.863 PRESSAVG: 172960 -67.8573 48.3653 231.763 -9.39473 -100.783 11.1962 131.713 -41.8845 90.961 GPRESSAVG: 172960 -73.4774 48.3617 225.816 -1.96153 -97.0802 0.530993 126.101 -27.6922 93.5289 TIMING: 172960 CPU: 524.546, 0.00295862/step Wall: 524.546, 0.00295862/step, 0.268774 hours remaining, 206.191406 MB of memory in use. ENERGY: 172960 694.0891 2096.4103 1978.6632 110.4608 -205712.2920 17578.7573 116.9141 0.0000 34261.8175 -148875.1798 299.2170 -183136.9973 -148782.9351 299.3284 -186.2689 -151.5594 557720.9948 -25.8933 -25.6762 PRESSURE: 173000 -92.9079 161.129 -16.8808 97.1946 35.9015 17.6161 -57.3384 83.0184 61.8257 GPRESSURE: 173000 -57.0756 144.287 -23.1668 134.232 62.1451 51.25 -0.667872 143.698 107.608 PRESSAVG: 173000 67.1456 103.619 92.8332 32.1488 7.57446 -56.8622 37.1332 -23.222 3.5261 GPRESSAVG: 173000 64.5958 100.603 98.3652 30.3163 8.86209 -48.3219 47.7029 -27.8722 4.85133 TIMING: 173000 CPU: 524.665, 0.00295957/step Wall: 524.665, 0.00295957/step, 0.268828 hours remaining, 206.191406 MB of memory in use. ENERGY: 173000 709.9778 1995.5668 1985.0371 105.5411 -205802.2596 17750.6035 122.0013 0.0000 34344.4596 -148789.0724 299.9387 -183133.5320 -148699.0282 299.8892 1.6064 37.5591 557012.3271 26.0820 26.1031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 173000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 173000 WRITING COORDINATES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 173000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 173040 -98.9095 190.607 -7.12517 140.294 154.575 -58.1307 -1.45979 -15.2376 116.311 GPRESSURE: 173040 -83.2768 157.257 -20.729 198.673 192.383 -82.2322 -3.49408 62.498 164.498 PRESSAVG: 173040 -100.852 182.241 -10.1922 124.776 78.0109 -53.6767 -31.6231 17.3316 97.4979 GPRESSAVG: 173040 -93.653 178.139 -18.9573 124.97 77.875 -49.8515 -34.3048 12.3511 90.4274 TIMING: 173040 CPU: 524.817, 0.0038133/step Wall: 524.817, 0.0038133/step, 0.346332 hours remaining, 206.191406 MB of memory in use. ENERGY: 173040 736.5443 2009.9866 1962.7244 125.5782 -206014.9630 17869.1419 116.9564 0.0000 34398.6118 -148795.4194 300.4116 -183194.0312 -148699.6721 300.0287 57.3255 91.2015 556516.9601 24.8856 24.8831 PRESSURE: 173080 -196.79 63.2822 -88.0467 24.9543 -109.445 -253.509 -60.6771 -173.94 46.5583 GPRESSURE: 173080 -101.035 -52.6142 -45.737 97.749 -91.3406 -203.322 -45.6727 -201.142 38.6605 PRESSAVG: 173080 1.93587 120.005 -34.2785 72.3892 68.6272 -27.9471 -12.3008 21.046 -30.1875 GPRESSAVG: 173080 3.66584 119.392 -36.6641 68.7137 62.0084 -31.8142 -11.5694 28.352 -24.1446 TIMING: 173080 CPU: 524.934, 0.00291485/step Wall: 524.934, 0.00291485/step, 0.2647 hours remaining, 206.191406 MB of memory in use. ENERGY: 173080 736.0319 2026.9815 1981.0761 122.3987 -205641.6599 17516.1601 112.2940 0.0000 34294.5378 -148852.1799 299.5027 -183146.7177 -148750.0575 300.1719 -86.5591 -51.2384 557146.1543 13.4585 13.8432 PRESSURE: 173120 -199.199 15.5288 -103.912 62.9326 -411.475 -78.3359 -61.1559 17.4568 -347.31 GPRESSURE: 173120 -201.168 -38.263 -126.189 91.2143 -393.804 -92.8695 -156.847 58.0276 -262.702 PRESSAVG: 173120 -12.4005 34.5706 -56.4417 39.3679 -182.903 -114.598 0.970045 -16.199 25.7709 GPRESSAVG: 173120 -16.8709 39.5568 -43.9918 46.6627 -178.841 -116.699 -6.29447 -18.2259 26.6967 TIMING: 173120 CPU: 525.051, 0.00292616/step Wall: 525.051, 0.00292616/step, 0.265695 hours remaining, 206.191406 MB of memory in use. ENERGY: 173120 709.6463 2070.8251 1982.8009 118.7707 -205657.4860 17341.2503 115.4060 0.0000 34368.8785 -148949.9083 300.1520 -183318.7868 -148852.5515 299.7826 -319.3279 -285.8912 556975.1261 -56.5110 -56.3385 PRESSURE: 173160 -39.1732 -83.2804 -46.8547 -8.69497 215.869 35.3847 -32.0959 76.1143 -62.8497 GPRESSURE: 173160 -11.7484 -166.97 -58.8936 18.8797 221.897 30.659 -3.18435 81.5529 -9.6871 PRESSAVG: 173160 107.149 -17.5687 -120.198 37.534 -12.7118 -40.9862 -100.913 39.8038 -89.062 GPRESSAVG: 173160 106.815 -32.3829 -125.813 45.8742 -11.8133 -41.7538 -94.8867 37.9618 -90.8142 TIMING: 173160 CPU: 525.168, 0.00291877/step Wall: 525.168, 0.00291877/step, 0.264992 hours remaining, 206.191406 MB of memory in use. ENERGY: 173160 727.7922 2069.4402 1965.1746 115.9033 -205959.3144 17907.0032 100.9933 0.0000 34129.6466 -148943.3610 298.0627 -183073.0076 -148844.4503 298.7588 37.9487 66.8204 556385.7866 1.7917 1.3957 PRESSURE: 173200 231.2 -133.637 88.4915 -60.4039 290.4 -48.5958 48.9125 -17.121 14.7416 GPRESSURE: 173200 214.12 -84.7908 60.7266 -1.16675 336.984 -69.0309 56.9695 40.4359 79.2675 PRESSAVG: 173200 -75.7179 -14.3512 76.9468 71.3072 112.154 7.7904 59.1033 39.4853 4.87518 GPRESSAVG: 173200 -70.9341 -1.83168 83.6088 68.115 110.96 14.3469 59.1625 44.4246 1.74908 TIMING: 173200 CPU: 525.284, 0.00292322/step Wall: 525.284, 0.00292322/step, 0.265363 hours remaining, 206.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 173200 691.0075 2063.8113 1960.5813 124.2554 -206233.1354 18020.3962 109.5682 0.0000 34297.3178 -148966.1977 299.5270 -183263.5155 -148873.6252 299.4347 178.7805 210.1239 556358.2466 13.7706 13.9249 PRESSURE: 173240 1.63874 38.1339 24.9703 80.3051 76.8153 -248.266 -53.0718 -248.174 4.60887 GPRESSURE: 173240 60.6318 54.5427 -34.2207 -35.6494 141.15 -194.898 -7.52391 -301.302 -26.1098 PRESSAVG: 173240 17.3847 -73.5742 58.4801 -20.6391 105.789 -118.854 7.01232 -110.382 -181.634 GPRESSAVG: 173240 15.0602 -74.5907 49.5355 -24.9001 108.168 -125.624 10.9723 -117.032 -181.596 TIMING: 173240 CPU: 525.401, 0.00291184/step Wall: 525.401, 0.00291184/step, 0.264298 hours remaining, 206.191406 MB of memory in use. ENERGY: 173240 711.7248 2103.8989 1971.7859 111.1670 -206302.0434 17994.4188 112.9814 0.0000 34242.5372 -149053.5294 299.0486 -183296.0666 -148957.9206 298.5350 27.6876 58.5575 556413.1219 -19.4867 -19.4560 PRESSURE: 173280 113.826 -141.57 -28.1258 -135.015 243.162 -42.6945 -65.3481 73.3083 33.286 GPRESSURE: 173280 117.475 -140.871 -8.9857 -158.231 306.024 -81.3495 -73.2929 74.8053 55.9336 PRESSAVG: 173280 -92.7527 -83.208 92.1038 -62.1664 36.9143 -124.617 32.018 -64.7782 -50.7018 GPRESSAVG: 173280 -92.3647 -67.1528 89.1319 -76.0865 37.2089 -122.388 31.4712 -63.2018 -51.5302 TIMING: 173280 CPU: 525.518, 0.00293732/step Wall: 525.518, 0.00293732/step, 0.266579 hours remaining, 206.191406 MB of memory in use. ENERGY: 173280 709.7884 2010.7604 1972.5185 115.1526 -205974.1139 17757.0565 108.8815 0.0000 34255.9393 -149044.0166 299.1656 -183299.9559 -148949.8021 299.1891 130.0915 159.8107 556375.6135 -35.5134 -35.5620 PRESSURE: 173320 -45.362 38.5669 116.124 56.7655 59.9281 -132.428 12.6772 13.6989 -66.1985 GPRESSURE: 173320 -4.06875 46.6699 60.2815 32.4314 124.347 -146.309 26.4669 -17.1834 -51.6781 PRESSAVG: 173320 -67.9759 -118.584 5.88173 -109.461 59.6392 -144.897 -66.6624 -5.54707 100.885 GPRESSAVG: 173320 -68.0284 -126.278 8.11121 -91.6792 54.6307 -139.075 -72.276 -13.2198 106.707 TIMING: 173320 CPU: 525.636, 0.00294823/step Wall: 525.636, 0.00294823/step, 0.267536 hours remaining, 206.191406 MB of memory in use. ENERGY: 173320 707.1157 2026.3330 1983.4532 112.9086 -205845.8008 17578.7092 118.8291 0.0000 34307.4161 -149011.0358 299.6152 -183318.4519 -148915.7009 298.9979 -17.2108 22.8668 556472.6571 30.8493 31.1031 PRESSURE: 173360 134.028 72.4989 167.091 69.7924 59.2678 -74.0715 110.662 -28.3443 148.897 GPRESSURE: 173360 114.19 125.304 34.2239 -39.6662 149.674 -106.338 182.827 36.8103 185.064 PRESSAVG: 173360 -48.3839 29.2635 101.747 39.6491 65.348 -82.1559 15.1681 27.8196 1.61498 GPRESSAVG: 173360 -48.0039 27.1392 106.55 35.2454 67.8117 -85.2987 14.1474 34.5841 -2.17757 TIMING: 173360 CPU: 525.757, 0.00301196/step Wall: 525.757, 0.00301196/step, 0.273285 hours remaining, 206.191406 MB of memory in use. ENERGY: 173360 714.9608 1989.4801 1950.4570 126.9137 -206046.9431 17731.3390 113.6253 0.0000 34322.3465 -149097.8207 299.7456 -183420.1672 -149002.1218 299.7938 114.0643 149.6429 555632.5742 6.1930 5.8767 PRESSURE: 173400 -212.576 18.0525 20.8351 19.2647 102.144 78.7365 -23.6221 8.59446 106.539 GPRESSURE: 173400 -123.696 -16.6796 135.991 9.08116 119.885 52.0955 -39.003 -0.300782 105.001 PRESSAVG: 173400 -31.0052 56.5786 25.9983 49.6247 -11.6095 47.8215 -17.1256 16.4113 109.013 GPRESSAVG: 173400 -31.3536 52.9062 32.2099 55.3842 -14.6751 47.696 -20.6987 17.4849 113.153 TIMING: 173400 CPU: 525.876, 0.00297954/step Wall: 525.876, 0.00297954/step, 0.27031 hours remaining, 206.191406 MB of memory in use. ENERGY: 173400 746.5433 2022.3940 1986.8707 113.2572 -205922.7357 17794.3028 107.7811 0.0000 34059.8384 -149091.7482 297.4530 -183151.5865 -148994.1633 298.4258 -1.2977 33.7298 556288.2714 22.1327 22.3748 PRESSURE: 173440 -14.8551 100.8 -39.3414 167.678 -316.127 234.973 -64.9649 199.674 -335.571 GPRESSURE: 173440 -32.1637 64.0713 -53.6657 89.2584 -260.3 225.255 30.7576 171.421 -285.589 PRESSAVG: 173440 13.4452 -63.1397 -21.0057 -29.2635 -24.8839 148.236 -51.5711 88.4496 21.6356 GPRESSAVG: 173440 13.2546 -57.8598 -32.5542 -48.4497 -23.4479 157.963 -42.4535 85.9049 18.1366 TIMING: 173440 CPU: 525.994, 0.00295811/step Wall: 525.994, 0.00295811/step, 0.268333 hours remaining, 206.191406 MB of memory in use. ENERGY: 173440 731.2417 2052.5533 1963.8978 108.2096 -205916.2413 17625.2857 116.2218 0.0000 34290.5796 -149028.2517 299.4682 -183318.8313 -148931.9011 299.3543 -222.1842 -192.6843 556380.6245 3.3990 2.6478 PRESSURE: 173480 -97.4781 -27.1933 5.70458 23.4387 11.1418 76.8899 -86.2313 57.9456 132.143 GPRESSURE: 173480 -86.5574 -77.119 -51.0305 98.998 18.8076 56.9092 -10.8483 32.9219 218.658 PRESSAVG: 173480 -43.844 -4.82173 104.4 60.0898 -9.41572 21.8227 38.5333 -4.76189 63.0673 GPRESSAVG: 173480 -44.2758 -10.0259 109.25 77.0946 -5.32599 9.84784 33.2872 -2.48616 59.5949 TIMING: 173480 CPU: 526.112, 0.00293641/step Wall: 526.112, 0.00293641/step, 0.266332 hours remaining, 206.257812 MB of memory in use. ENERGY: 173480 682.1409 2041.9352 1968.9556 106.1695 -206248.0844 17983.4134 111.5441 0.0000 34320.6717 -149033.2539 299.7310 -183353.9256 -148932.5187 299.7518 15.2689 50.3026 555144.5730 3.2692 3.3311 PRESSURE: 173520 50.8068 -137.162 123.652 -136.12 212.001 -106.002 41.6176 -80.9558 -410.493 GPRESSURE: 173520 61.2065 -179.397 110.788 -74.7604 236.065 -90.9122 -17.0713 -100.446 -340.447 PRESSAVG: 173520 54.8889 -41.4855 109.355 -14.5071 37.4092 33.402 12.7783 52.0135 -114.919 GPRESSAVG: 173520 52.3955 -42.3477 108.465 -19.0201 35.4943 34.3109 6.75583 52.8914 -111.073 TIMING: 173520 CPU: 526.229, 0.00291882/step Wall: 526.229, 0.00291882/step, 0.264704 hours remaining, 206.257812 MB of memory in use. ENERGY: 173520 708.9931 2045.9165 1984.9066 114.8531 -206171.8698 17833.5969 112.7448 0.0000 34300.6194 -149070.2394 299.5558 -183370.8588 -148978.7978 299.2061 -49.2285 -14.3918 555802.6880 -7.5402 -7.7279 PRESSURE: 173560 -90.8439 -44.7113 48.7584 -65.9936 -172.321 56.8542 -13.7308 54.1014 -37.4942 GPRESSURE: 173560 -97.6328 -65.0742 64.4066 -76.6867 -59.929 93.4454 17.3379 69.0131 -28.7064 PRESSAVG: 173560 33.9375 -5.28584 112.144 -22.3342 57.958 55.1902 42.9711 66.9218 -173.004 GPRESSAVG: 173560 32.3379 -3.03558 108.7 -20.1297 58.9297 51.8736 53.9995 70.3692 -173.65 TIMING: 173560 CPU: 526.346, 0.00294339/step Wall: 526.346, 0.00294339/step, 0.2669 hours remaining, 206.257812 MB of memory in use. ENERGY: 173560 758.5051 2064.5717 1972.3510 127.4064 -205835.6615 17608.2748 112.6255 0.0000 34089.3315 -149102.5955 297.7106 -183191.9271 -149010.3809 299.4899 -100.2197 -62.0894 555374.1355 -27.0363 -27.4609 PRESSURE: 173600 127.815 205.921 45.6556 159.978 -343.942 -25.2823 38.6696 -110.882 -154.458 GPRESSURE: 173600 191.622 215.502 30.6673 132.668 -322.081 35.5387 108.031 -108.647 -145.797 PRESSAVG: 173600 19.0658 145.297 87.8292 106.621 0.51854 -50.0271 54.8105 -86.4008 -29.2084 GPRESSAVG: 173600 22.5297 147.823 89.0675 93.2358 -0.997236 -36.7639 53.8917 -87.4605 -30.9357 TIMING: 173600 CPU: 526.463, 0.00292656/step Wall: 526.463, 0.00292656/step, 0.265341 hours remaining, 206.257812 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: 173600 704.8420 2029.1027 1983.9608 116.2576 -205431.1232 17315.2923 120.4654 0.0000 33951.4863 -149209.7161 296.5068 -183161.2024 -149114.4459 297.2834 -123.5283 -92.0853 555512.2568 -3.2080 -3.1344 PRESSURE: 173640 -149.424 144.015 -283.152 103.862 -66.6568 212.965 -248.956 42.5459 83.1189 GPRESSURE: 173640 -166.36 116.332 -217.709 64.9636 -25.2677 228.555 -313.758 12.4137 169.586 PRESSAVG: 173640 5.57726 154.96 -44.2743 119.945 -61.108 41.0583 -29.952 -89.6905 47.4464 GPRESSAVG: 173640 -0.180481 150.195 -37.7541 123.759 -61.961 29.8069 -45.076 -87.6217 53.3812 TIMING: 173640 CPU: 526.584, 0.00301298/step Wall: 526.584, 0.00301298/step, 0.273143 hours remaining, 206.257812 MB of memory in use. ENERGY: 173640 739.5706 2023.4965 1986.2189 124.8576 -206128.5323 17722.9289 119.4947 0.0000 34279.3903 -149132.5748 299.3704 -183411.9651 -149039.7927 297.7543 -44.3207 -7.3472 554783.7317 -2.6948 -2.9201 PRESSURE: 173680 368.444 44.0416 9.15653 47.889 48.9897 89.8947 42.9211 -66.7024 26.6108 GPRESSURE: 173680 448.56 79.9258 46.6588 0.504488 79.9451 58.3576 102.369 -39.0886 29.8696 PRESSAVG: 173680 16.7934 58.2416 -151.252 45.5874 29.1629 182.37 -110.823 -5.73426 -58.7792 GPRESSAVG: 173680 24.618 63.5091 -158.879 53.5619 27.2464 183.625 -96.2442 -21.5181 -65.4369 TIMING: 173680 CPU: 526.701, 0.00293491/step Wall: 526.701, 0.00293491/step, 0.266034 hours remaining, 206.257812 MB of memory in use. ENERGY: 173680 680.7789 2053.9269 1971.3133 108.6740 -206210.3868 17902.0539 122.3810 0.0000 34254.9405 -149116.3182 299.1569 -183371.2587 -149029.1968 299.1273 148.0150 186.1251 555510.6561 -4.2743 -4.5242 PRESSURE: 173720 140.191 -36.8501 89.1206 -54.6288 42.5334 -53.7078 52.9479 -62.902 76.4138 GPRESSURE: 173720 205.511 -64.2659 64.9433 12.048 17.6205 -88.9351 93.3937 -87.2936 156.878 PRESSAVG: 173720 11.699 16.5636 4.94845 16.4199 -165.645 -5.08745 8.71879 -94.269 42.9254 GPRESSAVG: 173720 10.9537 8.57389 5.39583 18.4173 -165.49 -0.896283 10.1037 -88.3698 42.5472 TIMING: 173720 CPU: 526.818, 0.00292187/step Wall: 526.818, 0.00292187/step, 0.264818 hours remaining, 206.257812 MB of memory in use. ENERGY: 173720 722.7741 2041.5007 1991.5294 129.4002 -206433.9648 17874.9765 109.4639 0.0000 34475.8270 -149088.4931 301.0860 -183564.3201 -149000.3002 299.2423 86.3795 126.6698 555654.1053 -37.0070 -37.3297 PRESSURE: 173760 -165.953 107.853 98.5839 71.9297 -12.1493 -105.376 93.6017 -125.844 -176.564 GPRESSURE: 173760 -128.181 72.5455 108.184 68.0929 15.6292 -59.6437 69.7534 -184.111 -137.916 PRESSAVG: 173760 168.739 37.444 68.2211 7.63121 -81.6684 -115.638 36.4144 -108.473 3.27915 GPRESSAVG: 173760 168.834 47.5718 73.1331 -3.86103 -84.2092 -119.71 25.9405 -101.641 4.40839 TIMING: 173760 CPU: 526.936, 0.00293501/step Wall: 526.936, 0.00293501/step, 0.265977 hours remaining, 206.257812 MB of memory in use. ENERGY: 173760 771.3049 2025.7967 1985.5573 115.2171 -206112.4566 17695.6859 104.6022 0.0000 34269.7199 -149144.5726 299.2860 -183414.2925 -149050.0105 300.1139 -118.2224 -83.4892 556676.0279 30.1166 29.6777 PRESSURE: 173800 -123.672 -34.5949 -115.273 -78.2122 -0.356229 -50.5696 -9.81119 -99.3412 -150.52 GPRESSURE: 173800 -75.9932 -2.68081 -173.418 -173.829 -18.0956 -58.378 -32.5578 -153.89 -74.3811 PRESSAVG: 173800 -15.6088 37.03 -95.7985 4.03442 -26.1663 -5.20931 -22.9221 -45.3123 -104.279 GPRESSAVG: 173800 -17.2795 41.0249 -94.8558 -1.45725 -26.5231 -1.66335 -18.0446 -56.3785 -102.295 TIMING: 173800 CPU: 527.053, 0.00292514/step Wall: 527.053, 0.00292514/step, 0.26505 hours remaining, 206.257812 MB of memory in use. ENERGY: 173800 728.3519 2033.3303 2006.9564 113.8329 -206021.2359 17734.7743 112.0427 0.0000 34141.9286 -149150.0189 298.1700 -183291.9475 -149049.8879 298.7190 -91.5163 -56.1566 557158.0002 -48.6846 -48.6993 PRESSURE: 173840 -159.92 151.902 -208.586 113.415 -110 61.8355 -143.7 -15.4407 -179.66 GPRESSURE: 173840 -87.7634 109.361 -138.265 100.254 -83.2594 142.733 -148.91 53.3618 -169.417 PRESSAVG: 173840 -50.5491 60.5248 -85.7483 15.4058 -15.9036 49.7373 -19.3696 -11.1696 -50.8648 GPRESSAVG: 173840 -47.6717 52.2301 -89.1618 37.4778 -16.1349 44.6586 -17.4775 -3.19468 -52.6501 TIMING: 173840 CPU: 527.168, 0.00289057/step Wall: 527.168, 0.00289056/step, 0.261885 hours remaining, 206.257812 MB of memory in use. ENERGY: 173840 784.3856 1975.8635 2003.3686 110.5099 -206214.4509 17789.9395 115.5050 0.0000 34319.5857 -149115.2931 299.7215 -183434.8788 -149016.2572 298.7248 -149.8601 -113.4799 556528.9720 -39.1058 -38.8189 PRESSURE: 173880 -91.4186 -65.7057 42.3992 -74.6259 75.5742 40.0446 82.2484 8.17805 -302.282 GPRESSURE: 173880 -112.727 -121.929 74.0443 -72.5907 114.427 78.9205 -26.4555 -66.7294 -233.854 PRESSAVG: 173880 -25.2206 107.494 -116.266 84.3148 87.5821 -26.0247 -48.4762 -79.0145 -17.9911 GPRESSAVG: 173880 -26.2624 110.433 -114.278 71.9153 88.5955 -18.2622 -51.2141 -78.9768 -19.8227 TIMING: 173880 CPU: 527.285, 0.00291716/step Wall: 527.285, 0.00291716/step, 0.264262 hours remaining, 206.257812 MB of memory in use. ENERGY: 173880 726.0050 2087.1337 1979.8540 104.8740 -206150.6862 17740.6185 117.3755 0.0000 34243.9668 -149150.8588 299.0611 -183394.8256 -149053.4711 298.7769 -106.0420 -77.3847 556697.2043 14.7902 14.1701 PRESSURE: 173920 102.409 132.904 4.13908 166.023 -46.9338 -0.0110819 -20.2219 36.7265 -117.495 GPRESSURE: 173920 129.57 182.978 10.7231 73.4107 28.5857 80.1599 -5.65326 81.7162 -128.502 PRESSAVG: 173920 -3.35734 18.4124 -39.6838 35.0086 108.378 90.4784 -30.5504 83.6918 -57.4732 GPRESSAVG: 173920 -6.1423 12.0017 -44.4799 45.2029 110.666 86.6543 -32.6251 83.633 -56.9492 TIMING: 173920 CPU: 527.401, 0.00290091/step Wall: 527.401, 0.00290091/step, 0.262758 hours remaining, 206.257812 MB of memory in use. ENERGY: 173920 717.6932 2078.1016 1995.1085 106.0769 -206496.7008 17823.2818 105.2250 0.0000 34525.1040 -149146.1098 301.5163 -183671.2138 -149047.2617 299.8733 -20.6732 9.8844 556086.7373 15.8491 15.8581 PRESSURE: 173960 91.4244 -115.547 31.4407 -62.2272 -40.8869 -122.266 30.0228 -89.7521 -234.022 GPRESSURE: 173960 141.471 -13.1849 -2.85296 -120.408 -30.3849 -132.414 38.6362 -43.7349 -207.949 PRESSAVG: 173960 197.844 -64.852 40.1775 -18.8966 -65.2834 -64.5419 16.8092 -21.9729 -147.556 GPRESSAVG: 173960 195.576 -64.5011 46.0345 -21.3694 -63.4909 -66.1378 17.6783 -19.8262 -148.113 TIMING: 173960 CPU: 527.518, 0.00291931/step Wall: 527.518, 0.00291931/step, 0.264392 hours remaining, 206.257812 MB of memory in use. ENERGY: 173960 698.0883 2055.3713 1992.7581 109.8788 -206188.9270 17814.4979 110.3515 0.0000 34311.8664 -149096.1147 299.6541 -183407.9811 -148998.7960 300.2386 -61.1617 -32.2875 557171.3812 -4.9984 -5.3426 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 174000 WRITING COORDINATES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 174000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 174000 203.016 101.673 46.2078 82.8295 107.64 -125.234 -0.12797 -70.2796 -53.0124 GPRESSURE: 174000 174.557 91.1509 23.7373 82.7211 145.891 -63.6524 -6.18756 -103.053 41.78 PRESSAVG: 174000 80.0227 39.2937 17.5182 61.9589 -10.516 -118.239 -7.33105 -73.7048 -119.053 GPRESSAVG: 174000 74.846 46.6172 11.6822 54.0608 -10.9897 -120.874 -2.76996 -75.0895 -112.894 TIMING: 174000 CPU: 527.651, 0.00333496/step Wall: 527.651, 0.00333496/step, 0.301999 hours remaining, 206.257812 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: 174000 735.6195 2087.9896 1983.9800 109.8259 -206545.8102 18093.0151 106.7229 0.0000 34248.0625 -149180.5947 299.0968 -183428.6572 -149090.0181 299.1909 85.8810 120.7429 556525.9483 -16.5156 -16.3459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 174000 PRESSURE: 174040 105.358 0.695032 2.59616 -142.522 -6.59756 64.215 -67.0316 51.6756 -271.21 GPRESSURE: 174040 163.46 28.1705 -15.6799 -88.4341 5.44863 139.893 -92.6718 -48.1992 -244.889 PRESSAVG: 174040 59.8 107.669 -13.961 24.5533 224.611 7.93357 -68.3637 29.0022 -146.949 GPRESSAVG: 174040 69.2055 111.921 -12.6903 24.0112 223.376 17.5192 -74.6373 20.6364 -155.649 TIMING: 174040 CPU: 527.77, 0.00298411/step Wall: 527.77, 0.00298411/step, 0.270195 hours remaining, 206.257812 MB of memory in use. ENERGY: 174040 694.8001 2044.2019 1965.0995 116.4168 -205954.6802 17791.2247 111.7739 0.0000 34157.7579 -149073.4053 298.3082 -183231.1631 -148975.3464 299.2246 -57.4832 -25.3269 556811.5977 45.8205 45.6441 PRESSURE: 174080 -127.465 206.787 239.713 61.139 -31.0721 -100.073 163.85 -55.1694 -314.763 GPRESSURE: 174080 -76.9508 162.752 249.188 115.883 -16.4837 -154.145 121.121 -98.9601 -282.397 PRESSAVG: 174080 68.6863 102.43 64.9657 -48.1557 -1.66893 -22.7453 -23.6828 -16.6506 -188.659 GPRESSAVG: 174080 63.7706 88.3843 69.4737 -46.2959 -0.462419 -30.0651 -19.6232 -4.30569 -185.234 TIMING: 174080 CPU: 527.888, 0.00293737/step Wall: 527.888, 0.00293737/step, 0.26593 hours remaining, 206.257812 MB of memory in use. ENERGY: 174080 722.1845 2029.6524 1988.9350 127.6449 -206185.5469 17727.3461 120.3805 0.0000 34350.1083 -149119.2951 299.9880 -183469.4034 -149016.7947 298.7315 -157.7669 -125.2772 557360.6428 -40.5472 -40.6421 PRESSURE: 174120 69.7391 79.514 -101.086 -15.3554 39.064 65.9434 -135.422 78.6005 109.819 GPRESSURE: 174120 124.646 31.9585 -64.7547 80.4562 52.391 82.0374 -170.81 20.2091 126.497 PRESSAVG: 174120 27.5909 103.871 -38.3831 -7.99756 16.5621 -34.5502 -84.192 26.1093 -93.3585 GPRESSAVG: 174120 27.9374 112.026 -49.1955 -0.780677 21.7038 -37.7354 -80.4381 33.2587 -100.76 TIMING: 174120 CPU: 528.005, 0.00292742/step Wall: 528.005, 0.00292742/step, 0.264997 hours remaining, 206.257812 MB of memory in use. ENERGY: 174120 709.7460 2074.1949 2001.0724 119.3288 -206296.6676 17876.1806 115.5228 0.0000 34282.8264 -149117.7958 299.4004 -183400.6222 -149019.6461 298.9638 72.8740 101.1778 556653.3620 -16.4018 -17.0396 PRESSURE: 174160 -197.496 107.469 -46.212 37.8758 -146.73 37.3399 -6.65875 -59.1974 112.582 GPRESSURE: 174160 -133.172 155.915 -61.6974 44.7534 -101.097 -64.2018 -14.0433 -33.2068 117.99 PRESSAVG: 174160 26.2609 54.4436 -14.1828 -39.3634 -65.7529 -59.7941 -11.3089 -103.578 58.1692 GPRESSAVG: 174160 30.1387 52.604 -4.66807 -42.013 -74.8164 -51.9801 -14.0464 -114.137 63.3296 TIMING: 174160 CPU: 528.121, 0.00290294/step Wall: 528.121, 0.00290294/step, 0.262748 hours remaining, 206.257812 MB of memory in use. ENERGY: 174160 711.1252 2039.9050 1980.8466 116.3699 -205939.4254 17624.9500 111.1513 0.0000 34206.6872 -149148.3902 298.7355 -183355.0774 -149051.4016 298.9716 -77.2145 -38.7598 557136.2619 6.2258 6.2173 PRESSURE: 174200 224.066 131.319 -184.258 183.07 -195.662 -57.9153 -113.936 -172.336 -89.797 GPRESSURE: 174200 281.463 125.015 -212.256 208.236 -169.08 -73.8129 -104.135 -120.176 -70.8891 PRESSAVG: 174200 194.495 75.3875 -124.726 67.2894 -80.9319 -35.638 -77.8914 -163.279 -54.9647 GPRESSAVG: 174200 190.474 72.4846 -134.002 69.1383 -78.9433 -47.9359 -73.4385 -157.144 -51.6506 TIMING: 174200 CPU: 528.239, 0.00293572/step Wall: 528.239, 0.00293572/step, 0.265683 hours remaining, 206.257812 MB of memory in use. ENERGY: 174200 728.2354 2081.6244 1982.0159 115.3299 -206007.1668 17718.9666 119.4243 0.0000 34124.2300 -149137.3404 298.0154 -183261.5704 -149043.6812 298.6016 -20.4646 13.8311 556426.1556 19.5328 19.9599 PRESSURE: 174240 296.306 -32.8431 32.5022 51.9927 213.59 41.8426 174.314 8.06062 -31.4265 GPRESSURE: 174240 310.669 -56.8007 59.3822 16.9145 222.573 -5.78208 109.104 -13.7701 47.9288 PRESSAVG: 174240 128.675 -70.7767 -46.6108 8.88277 -115.306 37.6308 68.0198 -26.489 12.1524 GPRESSAVG: 174240 130.393 -71.2705 -43.5837 6.29765 -118.949 55.1938 59.8416 -19.9624 11.2374 TIMING: 174240 CPU: 528.353, 0.00286795/step Wall: 528.353, 0.00286795/step, 0.259518 hours remaining, 206.257812 MB of memory in use. ENERGY: 174240 701.9629 2034.0195 1989.5704 116.5905 -206325.7439 18020.4791 117.9523 0.0000 34241.1939 -149103.9753 299.0369 -183345.1692 -149002.1958 298.6768 159.4899 193.7235 556350.1586 8.5071 7.5605 PRESSURE: 174280 -11.8891 -152.622 -182.117 -107.614 -47.6315 37.2376 -29.303 22.1692 -158.887 GPRESSURE: 174280 35.5721 -79.9679 -178.597 -121.131 -33.8217 44.6728 44.9695 1.73396 -130.891 PRESSAVG: 174280 30.4238 -14.1954 18.1714 50.7574 -58.3478 -20.225 173.229 -51.6325 -23.5619 GPRESSAVG: 174280 29.1771 -9.65239 23.3939 44.2848 -56.341 -30.2778 167.815 -57.057 -25.4345 TIMING: 174280 CPU: 528.471, 0.00293474/step Wall: 528.471, 0.00293473/step, 0.265528 hours remaining, 206.257812 MB of memory in use. ENERGY: 174280 749.1193 2049.6623 1957.1324 117.7966 -206276.4311 17858.4592 115.8782 0.0000 34319.2334 -149109.1498 299.7184 -183428.3832 -149016.4856 299.0710 -72.8024 -43.0469 556867.0745 -17.1620 -17.5328 PRESSURE: 174320 80.3097 -198.601 -175.767 -115.99 -26.3224 -57.8425 -71.4426 -89.809 -179.995 GPRESSURE: 174320 125.183 -234.51 -239.243 -116.933 50.5065 31.0464 -36.5845 -165.718 -186.51 PRESSAVG: 174320 109.142 -109.005 -205.77 -46.178 -49.1533 88.241 -65.2857 78.749 -126.314 GPRESSAVG: 174320 105.871 -111.743 -208.274 -39.0484 -41.2279 90.5381 -51.9885 66.1189 -129.461 TIMING: 174320 CPU: 528.589, 0.00295461/step Wall: 528.589, 0.00295462/step, 0.267294 hours remaining, 206.257812 MB of memory in use. ENERGY: 174320 714.4403 2106.9157 1967.4347 120.4360 -206044.8803 17774.5416 114.6758 0.0000 34178.6635 -149067.7727 298.4908 -183246.4362 -148976.7475 298.9429 -42.0026 -3.6069 556806.7315 -22.1086 -21.6062 PRESSURE: 174360 26.7218 -272.917 -62.2227 -120.361 -352.372 14.0671 -23.5382 -66.2525 54.9204 GPRESSURE: 174360 67.7965 -249.276 -104.984 -163.131 -274.354 -27.3112 9.84463 -43.4098 33.9505 PRESSAVG: 174360 24.837 -127.506 -54.2515 -17.5978 -129.545 -24.9226 8.48379 -75.1708 26.1429 GPRESSAVG: 174360 25.2622 -121.273 -62.5477 -32.6982 -133.479 -29.5743 7.08319 -67.1343 29.8574 TIMING: 174360 CPU: 528.706, 0.00293988/step Wall: 528.706, 0.00293988/step, 0.265928 hours remaining, 206.257812 MB of memory in use. ENERGY: 174360 717.5966 2094.0978 1974.5541 136.2420 -205978.3979 17583.1445 111.9025 0.0000 34355.7620 -149005.0984 300.0374 -183360.8604 -148908.6037 299.7067 -90.2432 -57.5358 557091.0447 -26.1885 -26.1198 PRESSURE: 174400 -51.5341 -257.451 -9.35288 -106.884 -39.1374 -160.673 -55.0249 -182.417 -246.613 GPRESSURE: 174400 5.66078 -273.162 -35.3657 -9.65389 20.6328 -156.958 -10.6313 -225.648 -250.776 PRESSAVG: 174400 101.594 -253.228 -15.0272 -93.5627 82.6316 -65.539 -26.9989 -136.6 10.23 GPRESSAVG: 174400 108.651 -260.276 -5.60157 -83.2129 79.2076 -60.1709 -27.3394 -136.54 7.70478 TIMING: 174400 CPU: 528.827, 0.0030135/step Wall: 528.827, 0.0030135/step, 0.272555 hours remaining, 206.257812 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: 174400 778.2297 2021.0073 1982.5998 107.4307 -206030.4941 17821.4225 106.3705 0.0000 34285.2506 -148928.1830 299.4216 -183213.4335 -148834.7609 299.3171 -112.4283 -74.8273 556529.0214 64.8185 65.1877 PRESSURE: 174440 -14.1171 46.2331 -44.3538 144.681 -89.4684 -29.7208 -96.5072 -74.8561 -113.367 GPRESSURE: 174440 39.4401 36.3448 63.1682 156.604 -73.7353 -76.0538 -120.124 -7.31945 -78.9099 PRESSAVG: 174440 112.435 -47.0056 -49.5296 77.0063 -49.3001 -54.7795 -117.34 -82.7222 -81.4321 GPRESSAVG: 174440 106.158 -50.7036 -53.086 72.6675 -48.6205 -42.4131 -115.945 -90.8894 -75.6773 TIMING: 174440 CPU: 528.945, 0.00294309/step Wall: 528.945, 0.00294309/step, 0.266153 hours remaining, 206.257812 MB of memory in use. ENERGY: 174440 735.1391 2090.9970 1945.6714 106.8442 -205982.9559 17654.9621 117.8570 0.0000 34386.9805 -148944.5046 300.3101 -183331.4851 -148844.7744 298.5629 -72.3175 -37.7350 556216.2127 -6.0991 -6.0465 PRESSURE: 174480 28.5236 -154.93 -139.611 -105.327 -11.5863 -254.762 -139.578 -305.69 -37.0084 GPRESSURE: 174480 25.3834 -141.976 -93.7938 -87.4707 22.548 -197.031 -79.6515 -215.587 39.5914 PRESSAVG: 174480 61.4228 -31.1142 -76.078 47.0943 40.8865 -97.5272 -95.7196 -149.328 43.9123 GPRESSAVG: 174480 61.4841 -17.9551 -82.465 48.5923 41.0237 -100.604 -105.137 -149.572 42.543 TIMING: 174480 CPU: 529.063, 0.00295158/step Wall: 529.063, 0.00295158/step, 0.266888 hours remaining, 206.257812 MB of memory in use. ENERGY: 174480 735.7113 2075.1203 1983.3543 115.7709 -206005.2855 17831.4662 121.9713 0.0000 34248.1273 -148893.7639 299.0974 -183141.8912 -148803.1294 299.9988 -6.6903 29.1743 556278.5571 48.7405 48.3503 PRESSURE: 174520 -55.9411 -0.198152 -81.8419 26.2963 -314.264 -287.55 -69.1433 -261.903 -211.13 GPRESSURE: 174520 -63.2617 -92.7053 -97.4287 -13.8186 -259.11 -323.703 -131.239 -206.094 -155.024 PRESSAVG: 174520 112.129 -125.269 -115.13 -75.6539 -65.3447 -174.876 -102.329 -176.595 75.1496 GPRESSAVG: 174520 115.432 -135.144 -109.713 -73.855 -65.1465 -178.477 -103.44 -170.429 72.3604 TIMING: 174520 CPU: 529.18, 0.00293639/step Wall: 529.18, 0.00293639/step, 0.265482 hours remaining, 206.257812 MB of memory in use. ENERGY: 174520 745.9929 2047.3997 2001.8562 126.3353 -206039.5040 17673.7130 121.4511 0.0000 34334.4350 -148988.3208 299.8512 -183322.7558 -148890.0354 300.6604 -193.7783 -159.1319 557006.5780 40.6446 40.8820 PRESSURE: 174560 -199.277 -137.888 8.64785 -173.968 246.11 -181.04 -49.4331 -151.459 56.8477 GPRESSURE: 174560 -200.411 -139.971 50.1657 -180.769 303.524 -94.7502 -3.2017 -68.4412 112.777 PRESSAVG: 174560 -29.2181 -56.3369 -57.4901 -76.4458 124.753 -84.4872 -84.296 -62.3808 62.6124 GPRESSAVG: 174560 -27.9845 -59.6069 -58.5286 -72.5361 128.159 -82.1674 -75.4997 -62.4501 58.4913 TIMING: 174560 CPU: 529.297, 0.00291072/step Wall: 529.297, 0.00291072/step, 0.263129 hours remaining, 206.257812 MB of memory in use. ENERGY: 174560 732.3995 2055.8038 1998.2030 104.8524 -206234.8396 17895.5919 118.8085 0.0000 34266.9820 -149062.1984 299.2621 -183329.1804 -148970.7827 299.8457 34.5604 71.9634 555601.6671 52.7159 52.8884 PRESSURE: 174600 140.997 -44.7224 -88.9497 -48.8326 -55.9198 51.435 -142.554 109.372 -100.336 GPRESSURE: 174600 124.209 -71.6743 -100.568 -21.5526 22.4911 48.6658 -163.3 97.057 -58.3177 PRESSAVG: 174600 -13.382 -59.5902 3.69228 -75.5672 43.2729 15.3913 -58.8204 70.0434 23.6703 GPRESSAVG: 174600 -17.2218 -59.3627 7.98145 -86.224 40.9572 10.6727 -59.0708 76.6189 28.8647 TIMING: 174600 CPU: 529.414, 0.00294352/step Wall: 529.414, 0.00294352/step, 0.266062 hours remaining, 206.257812 MB of memory in use. ENERGY: 174600 710.0226 1987.3589 1990.8532 124.5150 -206388.0478 17878.8155 117.0555 0.0000 34468.6600 -149110.7672 301.0234 -183579.4271 -149015.1701 299.9821 -5.0862 29.4608 556317.4174 17.8537 17.5334 PRESSURE: 174640 -227.096 -53.0304 -18.735 -62.1876 94.2081 2.33596 -70.4152 -67.6243 -155.452 GPRESSURE: 174640 -196.175 -70.5646 -65.2348 -66.2374 111.701 61.4222 -72.0172 -220.248 -105.045 PRESSAVG: 174640 -203.846 -52.4165 18.415 -60.1325 81.8804 33.7222 -39.7204 38.488 55.5068 GPRESSAVG: 174640 -200.41 -44.2866 13.6171 -45.4013 83.1164 24.5427 -42.0618 35.8373 50.0836 TIMING: 174640 CPU: 529.533, 0.00297451/step Wall: 529.533, 0.00297451/step, 0.26883 hours remaining, 206.257812 MB of memory in use. ENERGY: 174640 766.5374 2053.9995 1972.1453 105.3804 -206171.0208 17756.3593 118.7246 0.0000 34341.2873 -149056.5869 299.9110 -183397.8743 -148960.0343 299.1865 -96.1133 -63.1731 557221.7568 -22.1531 -22.4034 PRESSURE: 174680 54.53 -64.7463 -136.495 -90.1813 -4.46187 166.128 -36.3851 52.5936 -130.003 GPRESSURE: 174680 66.031 -113.866 -124.448 -53.1286 6.04962 202.031 -46.9871 13.1775 -61.7119 PRESSAVG: 174680 49.2871 -19.473 7.2111 -30.2696 -21.6053 80.6326 29.0283 -25.6766 53.8639 GPRESSAVG: 174680 43.0432 -15.7723 11.8471 -41.7499 -22.019 83.9087 20.9721 -17.4068 61.5349 TIMING: 174680 CPU: 529.651, 0.00294621/step Wall: 529.651, 0.00294621/step, 0.26624 hours remaining, 206.257812 MB of memory in use. ENERGY: 174680 755.2168 2056.6020 1983.4441 126.3704 -206249.2265 17717.1759 115.9943 0.0000 34374.1483 -149120.2747 300.1980 -183494.4230 -149020.8629 299.8142 -26.6449 3.4563 556884.8996 27.1819 27.5197 PRESSURE: 174720 -90.0907 -72.0559 181.312 -79.5333 -101.02 -18.9659 286.292 -124.095 -326.839 GPRESSURE: 174720 -108.433 -87.8013 303.342 -103.379 -48.056 -22.9837 233.471 -160.402 -255.948 PRESSAVG: 174720 -115.512 21.338 -0.60833 -2.91697 83.9263 28.8333 106.851 -78.906 -96.8346 GPRESSAVG: 174720 -115.752 10.973 3.00402 1.18669 88.2738 32.6164 115.8 -79.1121 -99.2892 TIMING: 174720 CPU: 529.769, 0.0029494/step Wall: 529.769, 0.0029494/step, 0.266495 hours remaining, 206.257812 MB of memory in use. ENERGY: 174720 747.5775 2035.3757 1960.3885 110.0329 -205903.7142 17609.0579 123.1057 0.0000 34255.5136 -149062.6623 299.1619 -183318.1759 -148963.9882 299.2631 -172.6499 -137.4792 557777.0228 -42.8068 -42.2558 PRESSURE: 174760 27.352 -62.5843 -184.058 -29.1307 133.651 138.842 -44.3036 15.3823 49.0551 GPRESSURE: 174760 45.0401 12.2278 -176.978 -77.9066 205.924 122.481 5.97212 -47.9084 52.6105 PRESSAVG: 174760 109.461 -1.65036 29.039 14.0515 63.8048 97.2438 140.538 -14.4247 -150.088 GPRESSAVG: 174760 116.761 1.55615 22.0673 15.5295 58.5985 102.316 140.59 -24.4684 -151.579 TIMING: 174760 CPU: 529.886, 0.00292689/step Wall: 529.886, 0.00292689/step, 0.264428 hours remaining, 206.257812 MB of memory in use. ENERGY: 174760 748.9748 2020.7628 1984.8234 107.0990 -206038.3750 17910.8096 119.1501 0.0000 34042.1018 -149104.6533 297.2981 -183146.7552 -149007.3728 299.0620 70.0193 101.1916 556720.2105 7.7260 7.9267 PRESSURE: 174800 -265.04 132.147 -77.9141 203.132 -171.979 -60.3536 43.7972 -185.916 90.1294 GPRESSURE: 174800 -207.812 78.6047 -121.81 103.451 -118.538 -117.283 86.1813 -130.614 77.9558 PRESSAVG: 174800 46.0493 -32.7272 -108.433 11.3483 11.9589 -20.342 31.6055 -157.807 68.4755 GPRESSAVG: 174800 47.8329 -34.6104 -104.073 4.0268 10.5243 -18.5268 22.8892 -153.665 69.9775 TIMING: 174800 CPU: 530.004, 0.00293359/step Wall: 530.004, 0.00293359/step, 0.265001 hours remaining, 206.257812 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: 174800 730.4167 1990.4831 1979.3034 122.5617 -205872.4629 17539.9501 113.2218 0.0000 34337.9785 -149058.5477 299.8821 -183396.5261 -148962.5837 298.8998 -115.6298 -82.7980 556740.0121 42.1612 42.7782 PRESSURE: 174840 162.695 86.1181 131.007 137.289 -92.8409 71.9877 171.041 17.8501 137.669 GPRESSURE: 174840 207.849 152.142 126.812 131.025 -39.4091 46.7591 232.654 7.62507 142.38 PRESSAVG: 174840 -98.5898 6.60249 79.772 66.9902 3.85539 -11.2143 161.872 -92.9285 -12.8437 GPRESSAVG: 174840 -100.115 14.3001 72.2944 72.9678 8.50727 -21.8454 168.199 -99.5658 -16.9631 TIMING: 174840 CPU: 530.121, 0.00292274/step Wall: 530.121, 0.00292274/step, 0.263988 hours remaining, 206.257812 MB of memory in use. ENERGY: 174840 748.8050 2091.1144 1993.2669 124.4641 -206357.3558 17929.5975 120.5165 0.0000 34407.5382 -148942.0532 300.4896 -183349.5914 -148846.8453 299.3902 69.1743 103.6065 556429.9906 -35.8594 -36.1903 PRESSURE: 174880 -67.0178 -10.2534 -18.6955 49.1886 -133.12 -56.9974 -84.0872 -46.2957 -130.336 GPRESSURE: 174880 -37.3748 -9.20411 -63.8224 55.9641 -64.4446 -102.194 -29.8412 -76.7934 -142.606 PRESSAVG: 174880 44.5191 12.3485 63.1442 62.9755 57.8126 4.73413 37.1537 -17.3674 90.2885 GPRESSAVG: 174880 38.9276 9.5263 60.43 55.8617 58.8422 -4.01385 46.9136 -14.0619 93.5237 TIMING: 174880 CPU: 530.238, 0.00294375/step Wall: 530.238, 0.00294375/step, 0.265853 hours remaining, 206.257812 MB of memory in use. ENERGY: 174880 734.2700 2066.3790 1977.9464 115.3141 -206041.4307 17698.2983 117.1462 0.0000 34360.0891 -148971.9876 300.0752 -183332.0766 -148873.3152 300.0339 -110.1580 -81.4752 557945.6871 64.2067 63.7645 PRESSURE: 174920 10.8953 23.1692 96.6287 70.8706 -240.415 -179.563 22.93 -169.857 51.7168 GPRESSURE: 174920 20.9769 -13.4575 194.27 -2.19553 -206.727 -110.826 58.8693 -217.156 111.265 PRESSAVG: 174920 30.2944 -107.415 79.0776 -51.3931 -131.842 -54.194 18.3453 -40.8366 15.5376 GPRESSAVG: 174920 32.0228 -103.791 90.3305 -44.2625 -131.92 -42.0405 4.64094 -39.6858 15.5561 TIMING: 174920 CPU: 530.357, 0.00296865/step Wall: 530.357, 0.00296865/step, 0.268069 hours remaining, 206.257812 MB of memory in use. ENERGY: 174920 704.3239 2030.5129 1989.4965 105.8076 -205955.3306 17816.6333 116.0253 0.0000 34347.1497 -148845.3815 299.9622 -183192.5312 -148753.5513 298.9862 -59.2676 -24.8282 557618.2096 -28.6702 -28.1138 PRESSURE: 174960 -158.448 -63.0848 79.1593 -23.8336 173.866 283.289 -77.7831 189.399 -246.976 GPRESSURE: 174960 -150.52 -42.8379 136.681 41.0181 220.438 360.134 -56.4145 175.406 -186.99 PRESSAVG: 174960 15.8235 -54.2645 156.337 -9.38093 80.2594 -58.8422 34.8389 -100.547 -40.6067 GPRESSAVG: 174960 17.0896 -54.0438 162.564 -6.76201 78.0727 -56.7791 34.6145 -108.047 -39.9977 TIMING: 174960 CPU: 530.475, 0.00295992/step Wall: 530.475, 0.00295992/step, 0.267248 hours remaining, 206.257812 MB of memory in use. ENERGY: 174960 728.3175 2107.6034 1971.2069 105.5479 -206110.6293 17917.3801 127.0550 0.0000 34313.2430 -148840.2757 299.6661 -183153.5186 -148743.3633 299.8859 -77.1859 -39.0242 557518.9903 18.4920 18.3882 PRESSURE: 175000 -197.608 113.911 178.844 170.893 -73.8515 44.5721 22.6581 -111.013 56.6337 GPRESSURE: 175000 -108.866 -13.3678 190.489 206.885 -46.0068 46.0892 26.3916 -141.902 36.2311 PRESSAVG: 175000 -150.241 -64.6072 176.822 -14.609 26.5106 99.3937 14.3644 -11.0252 -65.3234 GPRESSAVG: 175000 -148.08 -69.4071 167.479 -14.1957 25.1426 90.5403 17.8903 -3.6809 -65.1923 TIMING: 175000 CPU: 530.594, 0.0029551/step Wall: 530.594, 0.0029551/step, 0.26678 hours remaining, 206.257812 MB of memory in use. ENERGY: 175000 754.4064 2041.8581 1954.7042 110.5125 -205895.7681 17664.8815 126.6925 0.0000 34381.9198 -148860.7932 300.2659 -183242.7130 -148764.5212 299.9185 -71.6087 -39.5471 557182.8397 -63.0178 -62.7098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 175000 WRITING COORDINATES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 175040 -84.6987 -19.0167 -3.16075 10.7398 220.787 238.013 -95.8413 32.6785 71.9646 GPRESSURE: 175040 -10.2725 -59.4681 10.5346 -0.172186 247.96 237.257 5.57215 77.0237 78.1143 PRESSAVG: 175040 -117.075 -8.24252 158.518 29.0867 43.9541 145.2 28.6656 -44.8072 66.5305 GPRESSAVG: 175040 -116.493 -7.91485 153.821 23.1982 45.0607 147.775 34.0914 -44.1635 64.8511 TIMING: 175040 CPU: 530.744, 0.00375615/step Wall: 530.744, 0.00375615/step, 0.339055 hours remaining, 206.382812 MB of memory in use. ENERGY: 175040 725.9465 2062.3455 1962.8706 115.4433 -205804.1049 17761.9702 111.2549 0.0000 34178.2393 -148886.0347 298.4871 -183064.2739 -148790.9586 299.7077 69.3509 105.2673 557140.3401 -2.1967 -2.1938 PRESSURE: 175080 -100.527 47.2552 -208.378 93.5559 -76.3375 164.484 -157.192 -32.9574 -29.5934 GPRESSURE: 175080 -50.3888 -38.6569 -229.402 125.026 -74.5427 234.464 -102.357 -49.7742 2.70277 PRESSAVG: 175080 -21.1882 -51.2471 -111.571 -22.1507 54.5505 214.752 -139.267 9.0726 -30.1688 GPRESSAVG: 175080 -26.2183 -49.31 -112.757 -18.6653 52.5576 213.985 -140.606 -4.60733 -23.7935 TIMING: 175080 CPU: 530.862, 0.00295127/step Wall: 530.862, 0.00295128/step, 0.266369 hours remaining, 206.382812 MB of memory in use. ENERGY: 175080 746.2598 2085.4948 1969.4283 134.2837 -205925.5146 17595.9391 113.0298 0.0000 34396.0457 -148885.0334 300.3892 -183281.0792 -148788.4796 299.2517 -68.8194 -40.7429 556805.8518 1.0645 0.8486 PRESSURE: 175120 -175.016 58.9155 -296.842 96.2401 -114.116 335.72 -157.628 288.719 -150.935 GPRESSURE: 175120 -92.0053 10.2603 -320.469 137.306 -79.2875 411.202 -88.2784 282.039 -169.327 PRESSAVG: 175120 -70.2412 20.7307 -227.522 64.5952 117.974 225.156 -109.884 93.1448 -4.61656 GPRESSAVG: 175120 -66.9342 26.4018 -217.132 60.3304 118.937 235.01 -111.884 97.7237 -8.97915 TIMING: 175120 CPU: 530.98, 0.00294088/step Wall: 530.98, 0.00294088/step, 0.265398 hours remaining, 206.382812 MB of memory in use. ENERGY: 175120 743.6941 2131.7966 1994.1294 121.4572 -205642.1151 17417.1871 123.0191 0.0000 34267.8316 -148843.0002 299.2695 -183110.8317 -148747.8431 299.6590 -146.6890 -113.5398 557222.6962 14.3720 14.3411 PRESSURE: 175160 23.2191 176.271 -285.42 168.8 -11.7658 -195.829 -153.954 25.9204 -2.57888 GPRESSURE: 175160 91.8656 102.17 -329.093 184.276 15.3568 -172.476 -162.753 71.055 22.1122 PRESSAVG: 175160 -56.9495 66.7752 -150.616 78.7685 8.7298 -2.3822 -26.7762 91.8115 22.1589 GPRESSAVG: 175160 -58.918 60.3432 -158.839 85.6516 10.6857 -2.58551 -26.0794 92.7982 22.4886 TIMING: 175160 CPU: 531.097, 0.00292412/step Wall: 531.097, 0.00292412/step, 0.263853 hours remaining, 206.382812 MB of memory in use. ENERGY: 175160 776.5542 2036.8444 1999.8897 105.2118 -205936.9550 17767.6528 128.9297 0.0000 34208.8255 -148913.0468 298.7542 -183121.8723 -148815.2541 299.3815 2.9581 43.1116 556412.2885 -8.6870 -8.5812 PRESSURE: 175200 -259.958 170.445 -82.7031 191.98 -111.85 -129.856 -38.9899 149.395 47.1032 GPRESSURE: 175200 -232.64 182.941 -6.85772 116.977 -94.0327 -87.1351 -180.815 40.5707 98.4805 PRESSAVG: 175200 -61.0483 217.572 -132.226 225.486 120.705 -168.73 -26.9671 99.6126 -60.8428 GPRESSAVG: 175200 -58.784 225.43 -127.779 213.049 121.631 -162.077 -28.2423 101.516 -64.4635 TIMING: 175200 CPU: 531.214, 0.00292706/step Wall: 531.214, 0.00292706/step, 0.264086 hours remaining, 206.382812 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: 175200 685.3515 2133.4068 2013.0586 119.0636 -205778.2250 17536.4858 125.1039 0.0000 34326.5345 -148839.2203 299.7822 -183165.7549 -148741.9286 300.7535 -108.2349 -76.0642 555491.9118 -0.3955 -0.5390 PRESSURE: 175240 -72.5964 197.291 -161.294 162.157 -204.455 -322.314 -61.4418 -136.388 -322.99 GPRESSURE: 175240 -33.6 152.789 -200.264 136.14 -190.641 -391.399 -109.036 -100.022 -270.475 PRESSAVG: 175240 20.3446 97.3426 -27.0822 86.6079 -82.6862 -155.968 37.8388 69.4949 16.6869 GPRESSAVG: 175240 16.0624 92.3332 -39.0655 97.9245 -81.9767 -178.096 37.2945 80.9837 18.7808 TIMING: 175240 CPU: 531.33, 0.00291422/step Wall: 531.33, 0.00291422/step, 0.262895 hours remaining, 206.382812 MB of memory in use. ENERGY: 175240 716.7175 2078.8467 2003.6855 125.4241 -205640.7003 17517.5308 123.5875 0.0000 34276.4397 -148798.4685 299.3447 -183074.9082 -148700.7677 299.4462 -200.0136 -164.9053 556666.1873 -15.2183 -15.7112 PRESSURE: 175280 114.877 12.8147 52.3959 -4.65901 -57.6118 -15.4489 148.615 33.5617 97.6873 GPRESSURE: 175280 159.882 -3.99441 61.1301 14.1282 -54.2912 79.6036 205.53 -69.2742 149.404 PRESSAVG: 175280 60.1278 214.626 -70.292 189.442 -112.069 -114.042 39.1225 13.9854 2.6043 GPRESSAVG: 175280 64.0015 206.825 -59.2271 190.568 -114.221 -92.2666 46.6063 1.82697 1.07912 TIMING: 175280 CPU: 531.448, 0.00294233/step Wall: 531.448, 0.00294233/step, 0.265398 hours remaining, 206.382812 MB of memory in use. ENERGY: 175280 742.3410 2037.1707 1952.5479 122.2931 -205792.8255 17836.9763 112.0423 0.0000 34213.9559 -148775.4982 298.7990 -182989.4541 -148684.0813 299.6803 51.6510 84.9981 555400.9034 -16.4456 -16.3802 PRESSURE: 175320 67.7547 -30.6183 -15.0926 -43.3979 -47.1916 98.3155 36.2636 -42.6063 55.4786 GPRESSURE: 175320 101.325 45.0572 -13.2463 -73.2046 -23.3499 86.2902 52.9713 -46.8306 100.729 PRESSAVG: 175320 -61.8387 -3.15776 -9.19678 -2.54524 88.0394 32.2679 61.6735 -17.1591 8.92823 GPRESSAVG: 175320 -61.2861 -7.91532 -9.38736 -0.303104 88.9819 15.9304 49.4889 -8.38852 7.63191 TIMING: 175320 CPU: 531.565, 0.00293433/step Wall: 531.565, 0.00293433/step, 0.264644 hours remaining, 206.382812 MB of memory in use. ENERGY: 175320 785.6170 2068.7824 1967.5000 101.1617 -206204.1918 18049.3206 116.7777 0.0000 34321.9270 -148793.1054 299.7419 -183115.0324 -148694.0136 299.2856 25.3472 59.5681 555765.1478 11.7097 11.7759 PRESSURE: 175360 -88.7211 2.56938 54.2652 -64.2185 213.763 13.0938 94.9637 -244.124 -166.797 GPRESSURE: 175360 -38.2209 -73.4998 69.2241 -46.1039 244.016 44.1946 84.0656 -263.669 -145.425 PRESSAVG: 175360 18.1253 21.9538 34.4092 -25.5693 68.8246 126.015 89.4573 -86.6709 -62.6568 GPRESSAVG: 175360 21.6788 23.5746 38.8586 -34.3196 64.04 127.087 96.6126 -99.0465 -61.9689 TIMING: 175360 CPU: 531.681, 0.00289934/step Wall: 531.681, 0.00289934/step, 0.261456 hours remaining, 206.382812 MB of memory in use. ENERGY: 175360 726.8791 2045.4407 1962.6747 111.7649 -205847.5546 17795.4667 115.7778 0.0000 34308.4713 -148781.0793 299.6244 -183089.5507 -148679.0490 299.9376 -13.9183 20.1235 556242.1616 8.0977 7.9166 PRESSURE: 175400 -22.9024 -171.426 188.494 -243.425 22.1199 193.702 72.3104 -24.4464 -334.949 GPRESSURE: 175400 45.2832 -123.898 150.725 -308.537 3.61153 224.937 45.0098 -85.2908 -282.877 PRESSAVG: 175400 145.758 -66.0413 62.8943 -136.715 32.5128 179.405 31.9383 -69.0061 -140.688 GPRESSAVG: 175400 135.086 -64.372 56.3162 -138.521 40.1568 170.636 33.6251 -64.6753 -138.873 TIMING: 175400 CPU: 531.797, 0.00290247/step Wall: 531.797, 0.00290247/step, 0.261706 hours remaining, 206.382812 MB of memory in use. ENERGY: 175400 741.8274 2113.3289 1939.0533 124.4816 -205576.9384 17572.5214 127.2710 0.0000 34169.5120 -148788.9429 298.4108 -182958.4549 -148698.7352 299.6447 -111.9104 -77.9940 556611.8036 12.5279 12.1233 PRESSURE: 175440 -244.097 97.7038 118.646 54.58 67.7769 60.5543 -119.664 22.6195 -120.717 GPRESSURE: 175440 -247.35 141.03 113.92 -29.921 100.142 17.1526 -46.3663 42.3134 -56.1813 PRESSAVG: 175440 -2.81024 -152.316 161.072 -205.002 23.3312 96.9954 -31.9883 -30.0148 -126.631 GPRESSAVG: 175440 -4.85713 -142.93 163.991 -206.159 20.0082 106.776 -27.3793 -32.3643 -121.429 TIMING: 175440 CPU: 531.915, 0.00293281/step Wall: 531.915, 0.0029328/step, 0.264409 hours remaining, 206.382812 MB of memory in use. ENERGY: 175440 749.0444 2119.4590 1985.3770 116.7883 -205615.9925 17459.9654 124.1694 0.0000 34282.5778 -148778.6110 299.3983 -183061.1889 -148678.4874 299.6037 -99.0124 -67.7967 556106.4710 -35.3700 -35.4261 PRESSURE: 175480 43.7179 -178.132 244.519 -189.407 81.3091 -86.8318 37.2336 -51.2664 -238.171 GPRESSURE: 175480 86.9022 -119.147 192.359 -200.06 113.724 -135.042 29.4466 -33.7985 -227.859 PRESSAVG: 175480 -11.5779 -83.2817 138.405 -110.316 81.5961 -22.1217 -88.5909 -26.9841 -31.7886 GPRESSAVG: 175480 -4.74877 -81.6489 142.75 -112.067 83.0208 -21.0383 -102.848 -23.8176 -40.4459 TIMING: 175480 CPU: 532.032, 0.00292771/step Wall: 532.032, 0.00292772/step, 0.263917 hours remaining, 206.382812 MB of memory in use. ENERGY: 175480 727.7425 2019.3372 1993.7381 117.8496 -205746.1260 17655.2143 122.6706 0.0000 34345.9049 -148763.6687 299.9513 -183109.5736 -148668.2759 300.2697 -37.7147 -9.0776 556957.2918 12.7432 12.6087 PRESSURE: 175520 -238.242 29.8651 -16.5244 13.9395 -358.497 -174.818 -111.607 -65.5799 -187.249 GPRESSURE: 175520 -209.961 -66.9822 -71.4922 84.0932 -313.961 -200.647 -110.489 -85.6007 -180.964 PRESSAVG: 175520 -17.3193 -8.69709 54.6089 -10.5652 44.763 -127.51 -99.7026 -41.973 -70.2835 GPRESSAVG: 175520 -16.262 -2.09879 49.7187 -10.4584 46.9645 -136.262 -84.5565 -35.1276 -74.0554 TIMING: 175520 CPU: 532.148, 0.00290652/step Wall: 532.148, 0.00290652/step, 0.261974 hours remaining, 206.382812 MB of memory in use. ENERGY: 175520 791.8706 2099.1079 1976.0769 104.3357 -205947.5364 17647.6016 124.2187 0.0000 34439.2163 -148765.1087 300.7662 -183204.3249 -148669.5937 300.5873 -261.3296 -234.9622 557484.5671 -14.2799 -14.4510 PRESSURE: 175560 -191.675 -101.255 -43.2576 -133.659 -222.077 74.7229 -6.78666 169.821 -123 GPRESSURE: 175560 -122.102 -40.2658 -76.1427 -105.641 -162.951 76.4138 50.7716 212.366 -167.203 PRESSAVG: 175560 -23.5606 104.699 65.9743 68.3337 -64.006 -18.5077 45.2188 85.6723 15.2225 GPRESSAVG: 175560 -29.205 91.5672 62.0381 82.9627 -64.2125 -19.5135 43.7813 87.9135 19.6571 TIMING: 175560 CPU: 532.265, 0.00291961/step Wall: 532.265, 0.00291961/step, 0.263121 hours remaining, 206.382812 MB of memory in use. ENERGY: 175560 728.9245 2027.2620 2004.1917 119.3803 -205590.5930 17554.3947 107.6454 0.0000 34310.4654 -148738.3291 299.6418 -183048.7946 -148644.5372 300.5387 -178.9171 -150.7522 557835.4957 -24.1147 -24.5868 PRESSURE: 175600 -0.530587 141.17 53.865 117.827 114.608 -31.8803 169.411 12.3159 -94.0593 GPRESSURE: 175600 4.52549 -44.4905 64.0004 222.447 172.78 -37.6685 174.558 -39.3979 -64.8773 PRESSAVG: 175600 -24.6658 -31.6072 4.31069 -57.8654 66.9499 -18.1884 77.6324 46.7803 46.4775 GPRESSAVG: 175600 -29.2314 -35.6467 2.73134 -62.0772 65.5229 -10.3792 67.8832 38.4849 51.7171 TIMING: 175600 CPU: 532.381, 0.002918/step Wall: 532.381, 0.002918/step, 0.262944 hours remaining, 206.382812 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: 175600 746.5906 1983.0861 2008.2810 109.3081 -205584.6718 17588.6756 109.6394 0.0000 34209.3071 -148829.7839 298.7584 -183039.0909 -148729.9535 300.1161 6.6726 37.4759 556433.4282 29.5872 29.3362 PRESSURE: 175640 111.537 72.3651 -144.383 58.8373 -113.386 -97.2996 45.7984 -27.4671 -115.276 GPRESSURE: 175640 128.822 83.8651 -121.635 26.7739 -81.3069 -80.3793 32.7112 -5.14687 -62.4072 PRESSAVG: 175640 28.8059 181.748 -161.897 159.733 -20.8308 -69.6023 -1.24151 -14.3834 87.9179 GPRESSAVG: 175640 35.2849 186.597 -150.81 155.563 -19.8106 -75.6711 3.97441 -3.99669 81.3213 TIMING: 175640 CPU: 532.497, 0.00288848/step Wall: 532.497, 0.00288848/step, 0.260252 hours remaining, 206.382812 MB of memory in use. ENERGY: 175640 772.7206 2014.8959 1992.6240 122.9030 -206224.9791 17819.2093 117.9032 0.0000 34507.6140 -148877.1092 301.3636 -183384.7231 -148778.8633 299.3245 -39.0417 -4.9640 555764.9636 31.9643 32.2652 PRESSURE: 175680 -82.5235 -13.6831 -72.8295 -19.8471 -64.1499 -91.7454 -11.9142 -83.9812 29.361 GPRESSURE: 175680 -22.7774 -23.4748 -0.639869 87.709 -54.6507 -54.5162 11.0931 -124.811 60.5423 PRESSAVG: 175680 30.8831 102.474 -188.765 97.3728 20.8379 11.9112 -48.9722 52.7933 -22.6267 GPRESSAVG: 175680 28.8088 104.526 -193.206 102.079 17.8255 14.5885 -48.2129 34.6562 -17.252 TIMING: 175680 CPU: 532.614, 0.00292824/step Wall: 532.614, 0.00292824/step, 0.263802 hours remaining, 206.382812 MB of memory in use. ENERGY: 175680 736.5040 2039.4813 1994.8306 119.9068 -205757.0679 17573.6107 117.7769 0.0000 34203.6517 -148971.3059 298.7090 -183174.9576 -148874.5698 299.2933 -39.1041 -5.6286 555804.6456 9.6981 9.7941 PRESSURE: 175720 -226.847 92.8782 104.694 99.5754 99.5676 -146.779 69.5279 -197.784 -113.948 GPRESSURE: 175720 -173.124 111.667 95.4171 116.039 109.558 -89.2717 55.7356 -236.294 -80.7099 PRESSAVG: 175720 -86.2106 81.648 84.7591 92.9234 6.4447 -128.842 84.9204 -149.561 142.418 GPRESSAVG: 175720 -86.1942 76.2687 77.9095 84.4836 7.06953 -122.72 75.1484 -145.092 141.702 TIMING: 175720 CPU: 532.731, 0.00291629/step Wall: 532.731, 0.00291629/step, 0.262693 hours remaining, 206.382812 MB of memory in use. ENERGY: 175720 765.2394 2055.5886 1976.7193 109.7991 -205906.7712 17554.3511 117.9512 0.0000 34359.5989 -148967.5235 300.0709 -183327.1224 -148873.7867 299.7386 -80.4094 -48.0919 556282.8098 20.8840 20.8591 PRESSURE: 175760 -171.916 86.8065 -65.6937 55.831 -127.744 125.801 -123.615 8.02264 -201.617 GPRESSURE: 175760 -95.3504 55.1086 -55.9423 -40.8581 -72.7096 120.88 -62.4239 -5.65226 -224.683 PRESSAVG: 175760 110.277 14.9656 47.4434 10.6103 14.8988 -9.85419 1.21507 -102.56 -82.8542 GPRESSAVG: 175760 103.02 11.6346 53.2786 15.6138 19.8602 -11.2384 3.24621 -100.517 -80.5688 TIMING: 175760 CPU: 532.846, 0.00288773/step Wall: 532.846, 0.00288773/step, 0.260089 hours remaining, 206.382812 MB of memory in use. ENERGY: 175760 793.1905 2053.2699 1953.5097 116.8883 -206119.5339 17713.0209 124.7716 0.0000 34492.8302 -148872.0528 301.2345 -183364.8830 -148776.1522 299.8730 -167.0923 -130.9144 556325.7802 14.1070 14.1039 PRESSURE: 175800 -98.2193 -111.444 -58.8566 -160.356 -49.2625 59.8254 -76.0584 -73.6677 -193.891 GPRESSURE: 175800 -129.978 -86.7852 -122.935 -63.1047 -33.4635 24.4926 -62.9289 -86.5979 -72.9428 PRESSAVG: 175800 -1.83903 -89.9955 122.496 -139.037 31.8294 43.3675 82.7548 -83.7517 -25.3387 GPRESSAVG: 175800 7.09338 -86.5804 126.069 -135.311 27.9823 42.1778 88.8399 -88.1966 -29.6373 TIMING: 175800 CPU: 532.964, 0.00293/step Wall: 532.964, 0.00293/step, 0.263863 hours remaining, 206.382812 MB of memory in use. ENERGY: 175800 753.9862 2082.3899 1984.0687 113.7093 -205604.9218 17481.4633 121.4182 0.0000 34230.4601 -148837.4262 298.9431 -183067.8863 -148746.1863 300.3516 -113.7909 -78.7947 556356.4791 1.5505 1.8128 PRESSURE: 175840 -359.671 -42.5886 -126.964 -78.7621 -402.037 130.552 -90.5026 -65.4541 -335.614 GPRESSURE: 175840 -290.062 103.268 -218.477 -155.806 -354.258 30.0233 57.888 -72.3811 -348.438 PRESSAVG: 175840 -1.18574 -54.7518 -152.979 -96.2176 -15.3609 109.39 -144.929 -62.2584 -3.51923 GPRESSAVG: 175840 -1.47277 -52.8192 -152.896 -91.347 -16.3332 114.443 -143.93 -52.9582 -2.88371 TIMING: 175840 CPU: 533.081, 0.0029332/step Wall: 533.081, 0.0029332/step, 0.264118 hours remaining, 206.382812 MB of memory in use. ENERGY: 175840 739.6210 2048.6516 1987.2713 122.4935 -205448.8448 17278.8901 119.3107 0.0000 34305.6302 -148846.9763 299.5996 -183152.6065 -148744.5981 300.4803 -365.7744 -330.9192 556147.7903 -6.6886 -6.8965 PRESSURE: 175880 -194.501 -106.256 -114.743 -122.636 -390.71 120.307 -51.2007 -8.16064 -158.208 GPRESSURE: 175880 -152.635 -49.8544 -136.792 -119.629 -363.51 35.3846 -24.3742 16.0106 -130.317 PRESSAVG: 175880 -138.917 -10.9805 2.10224 -44.3007 -0.749387 185.743 40.0233 15.1937 123.06 GPRESSAVG: 175880 -135.896 -7.30537 -1.71158 -63.7645 -4.56969 187.964 37.3714 -0.172085 123.23 TIMING: 175880 CPU: 533.199, 0.00295383/step Wall: 533.199, 0.00295383/step, 0.265943 hours remaining, 206.382812 MB of memory in use. ENERGY: 175880 757.1603 2098.3369 1983.5684 119.8439 -205298.2330 17303.8629 116.2118 0.0000 34059.3540 -148859.8948 297.4488 -182919.2488 -148767.7717 298.6971 -247.8063 -215.4874 555154.1625 -5.5353 -5.7452 PRESSURE: 175920 -156.932 29.9078 -30.7965 0.285815 -136.377 48.6957 82.0243 79.402 18.608 GPRESSURE: 175920 -88.9331 -16.4082 -106.954 2.82502 -97.8903 54.1791 92.0462 20.0657 21.0759 PRESSAVG: 175920 73.3236 -108.352 -3.69515 -127.561 -138.407 17.2743 93.2505 -21.4769 -30.1394 GPRESSAVG: 175920 73.7014 -112.867 -2.89655 -123.415 -137.601 16.1838 91.0618 -8.0316 -30.7324 TIMING: 175920 CPU: 533.316, 0.00292008/step Wall: 533.316, 0.00292008/step, 0.262872 hours remaining, 206.382812 MB of memory in use. ENERGY: 175920 724.9720 2064.9400 1978.1026 109.8844 -205690.6167 17671.4752 117.5729 0.0000 34208.6513 -148815.0183 298.7527 -183023.6696 -148722.8496 299.3217 -91.5668 -55.2492 554913.6696 -31.7409 -31.5441 PRESSURE: 175960 -51.1478 141.377 -17.7889 127.648 84.4357 25.1508 89.1818 116.729 -219.728 GPRESSURE: 175960 -14.5282 191.84 26.2406 73.3034 36.342 23.3737 -22.9787 17.4505 -116.481 PRESSAVG: 175960 56.7101 117.456 -158.405 97.3481 -1.23492 -100.313 -44.4579 -38.8233 -2.57244 GPRESSAVG: 175960 56.3087 121.504 -149.827 100.811 1.00584 -108.344 -51.5684 -39.3815 -4.66263 TIMING: 175960 CPU: 533.434, 0.00295272/step Wall: 533.434, 0.00295272/step, 0.265778 hours remaining, 206.382812 MB of memory in use. ENERGY: 175960 750.4406 2013.1576 2001.4080 117.8838 -205774.3767 17724.9524 112.5390 0.0000 34193.8061 -148860.1892 298.6230 -183053.9953 -148763.3796 299.1734 -62.1467 -31.5559 555667.1507 17.6343 17.5506 PRESSURE: 176000 269.008 -71.8734 -136.037 -107.406 2.42217 -46.2496 -92.0369 129.409 171.765 GPRESSURE: 176000 294.162 -50.6039 -73.0639 -155.388 45.4762 -36.5702 -120.616 121.204 193.707 PRESSAVG: 176000 85.0009 48.4371 -67.9015 23.0444 -40.1965 2.34983 10.482 130.141 -117.674 GPRESSAVG: 176000 81.6427 55.016 -76.6685 22.4648 -42.1449 6.25244 23.9238 135.627 -112.151 TIMING: 176000 CPU: 533.552, 0.00296158/step Wall: 533.552, 0.00296158/step, 0.266542 hours remaining, 206.382812 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: 176000 744.3461 2015.5879 1990.8024 104.2117 -206477.2863 18133.3524 112.9866 0.0000 34532.8001 -148843.1989 301.5835 -183375.9991 -148747.6540 299.6974 147.7318 177.7818 554569.5036 -24.2899 -24.2177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 176000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 176000 WRITING COORDINATES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 176000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 176040 159.283 -92.5006 22.4519 -129.202 237.619 -104.333 -56.9582 133.171 -33.3932 GPRESSURE: 176040 192.199 -78.5567 50.9376 -146.81 256.202 -63.0875 -112.955 70.5594 24.1791 PRESSAVG: 176040 43.0864 -1.37463 -0.158885 -46.2557 -6.52776 -91.5092 -22.9794 111.662 28.0137 GPRESSAVG: 176040 39.9923 -3.86564 -4.74223 -49.914 -2.15686 -91.2732 -18.552 105.088 27.5285 TIMING: 176040 CPU: 533.803, 0.00625611/step Wall: 533.803, 0.00625611/step, 0.56298 hours remaining, 206.441406 MB of memory in use. ENERGY: 176040 731.9767 2025.7205 1989.5735 122.7183 -205694.5951 17861.9283 120.8368 0.0000 34081.0141 -148760.8269 297.6380 -182841.8410 -148664.4300 299.0713 121.1694 157.5268 555848.5335 21.5241 21.7880 PRESSURE: 176080 -262.032 63.9625 84.5003 8.0269 35.0276 -156.797 -37.67 45.2346 265.455 GPRESSURE: 176080 -130.392 91.7198 75.6119 4.28773 37.361 -166.571 -29.2161 51.7258 225.157 PRESSAVG: 176080 -64.9388 0.381549 150.429 -35.3787 -47.5568 -178.619 35.9781 51.7454 7.13422 GPRESSAVG: 176080 -59.5355 -1.69885 150.462 -26.9876 -50.341 -180.548 26.8179 52.225 4.66195 TIMING: 176080 CPU: 533.92, 0.00293583/step Wall: 533.92, 0.00293583/step, 0.26416 hours remaining, 206.441406 MB of memory in use. ENERGY: 176080 752.8449 1975.4063 1975.3187 117.5441 -205953.4152 17796.0625 110.8835 0.0000 34454.3477 -148771.0075 300.8984 -183225.3552 -148671.2922 299.1987 12.8168 44.0418 555198.0544 -35.1205 -35.0715 PRESSURE: 176120 188.927 34.5846 162.172 -21.7212 -142.543 19.7825 148.331 181.884 -123.487 GPRESSURE: 176120 210.68 -15.1877 57.4712 -46.4939 -125.349 -14.0543 208.571 192.811 -67.8797 PRESSAVG: 176120 132.205 18.2781 46.255 -35.8261 -68.7833 -50.7738 -29.9458 114.633 -34.8956 GPRESSAVG: 176120 130.811 16.3538 52.5997 -45.2731 -69.471 -53.5089 -34.1702 113.785 -31.9462 TIMING: 176120 CPU: 534.036, 0.00290914/step Wall: 534.036, 0.00290914/step, 0.261726 hours remaining, 206.441406 MB of memory in use. ENERGY: 176120 745.4701 2071.0290 1961.7130 109.7861 -206146.3201 17906.6509 128.3607 0.0000 34358.2958 -148865.0144 300.0595 -183223.3103 -148766.2574 299.1487 -25.7008 5.8168 555989.0032 9.5087 9.7980 PRESSURE: 176160 290.421 19.2815 175.281 -19.6099 6.81338 68.3778 169.076 82.6732 -1.00008 GPRESSURE: 176160 325.744 50.3018 185.863 -40.5885 80.9735 142.847 94.3268 88.7469 -15.9968 PRESSAVG: 176160 105.027 114.601 150.981 59.3768 -92.4973 0.242289 152.867 119.296 -15.5378 GPRESSAVG: 176160 107.08 117.027 153.77 59.5427 -92.8672 5.58443 158.561 119.857 -19.0971 TIMING: 176160 CPU: 534.153, 0.00291348/step Wall: 534.153, 0.00291348/step, 0.262084 hours remaining, 206.441406 MB of memory in use. ENERGY: 176160 733.9325 2067.5307 1991.1027 116.4121 -206084.9849 17878.6151 125.1465 0.0000 34398.1323 -148774.1131 300.4074 -183172.2454 -148673.5668 298.9722 98.7447 130.2400 554932.6943 -1.0025 -1.6280 PRESSURE: 176200 181.947 146.066 -51.1579 123.213 77.3864 208.204 -64.1747 74.683 246.169 GPRESSURE: 176200 266.59 98.7959 -13.4217 44.4577 134.117 255.889 -79.8471 37.6468 198.604 PRESSAVG: 176200 -2.1299 20.816 4.93491 -6.08322 96.9327 56.84 -0.268116 0.709424 64.7271 GPRESSAVG: 176200 -3.50311 29.6719 5.73338 -5.32393 102.518 52.6931 -2.60587 2.33392 59.7421 TIMING: 176200 CPU: 534.268, 0.00288637/step Wall: 534.268, 0.00288637/step, 0.259613 hours remaining, 206.441406 MB of memory in use. ENERGY: 176200 698.5276 2080.5685 1965.1479 107.3127 -205863.0253 17771.4825 121.2419 0.0000 34341.4998 -148777.2443 299.9129 -183118.7441 -148682.6807 299.2798 168.5007 199.7703 554610.6939 53.1766 52.9189 PRESSURE: 176240 -243.145 200.723 86.8415 190.599 11.8364 196.398 14.2814 -16.0426 -209.951 GPRESSURE: 176240 -134.506 222.726 161.914 119.255 15.5124 225.421 -2.47865 58.1817 -232.597 PRESSAVG: 176240 165.068 14.6288 34.7666 -5.36024 29.2296 202.824 0.47485 -2.14922 -175.274 GPRESSAVG: 176240 169.7 -1.41251 29.7987 -7.98259 22.157 209.557 0.550479 -2.84847 -174.715 TIMING: 176240 CPU: 534.385, 0.00290255/step Wall: 534.385, 0.00290255/step, 0.261036 hours remaining, 206.441406 MB of memory in use. ENERGY: 176240 729.2733 2092.2687 1950.5479 117.0577 -205535.5984 17244.9466 114.6086 0.0000 34518.6187 -148768.2768 301.4597 -183286.8956 -148678.4694 300.5618 -147.0863 -117.1969 555395.4884 6.3412 5.7138 PRESSURE: 176280 251.616 12.5933 342.966 -10.43 90.7369 -87.8085 162.283 -159.247 -64.8241 GPRESSURE: 176280 259.725 24.8438 386.002 -33.6389 133.914 -107.562 133.517 -132.95 -21.3642 PRESSAVG: 176280 44.9579 -63.4394 183.377 -62.9447 10.2686 65.9585 45.806 -86.8633 -18.4634 GPRESSAVG: 176280 43.2272 -54.383 173.337 -59.8836 9.05073 54.1446 54.7517 -82.6299 -14.1479 TIMING: 176280 CPU: 534.5, 0.00289169/step Wall: 534.5, 0.00289169/step, 0.260027 hours remaining, 206.441406 MB of memory in use. ENERGY: 176280 747.4751 2074.9244 1959.0457 113.2481 -205889.6257 17777.9860 114.1128 0.0000 34364.4320 -148738.4016 300.1131 -183102.8335 -148647.4142 300.6306 92.5096 124.0917 555546.0494 12.2544 12.7100 LDB: ============= START OF LOAD BALANCING ============== 537.909 LDB: ============== END OF LOAD BALANCING =============== 537.909 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 537.911 PRESSURE: 176320 -132.149 43.9369 285.293 -34.2474 23.6032 18.0946 125.059 72.6173 -186.51 GPRESSURE: 176320 -71.6681 72.3444 282.867 17.058 38.1732 41.4019 129.324 10.6501 -161.773 PRESSAVG: 176320 131.009 68.5102 238.869 20.4022 47.3735 -121.918 64.8034 -111.492 -32.6526 GPRESSAVG: 176320 128.719 62.1131 245.546 27.8036 47.8809 -106.467 60.5716 -130.139 -29.8611 TIMING: 176320 CPU: 534.619, 0.00297263/step Wall: 534.619, 0.00297263/step, 0.267273 hours remaining, 205.789062 MB of memory in use. ENERGY: 176320 717.1369 2062.6688 1976.5008 114.9216 -205451.7993 17472.7419 114.1169 0.0000 34313.5539 -148680.1586 299.6688 -182993.7125 -148588.3418 300.3744 -98.3521 -65.0892 555929.0713 48.5765 48.9128 PRESSURE: 176360 -296.351 -62.7153 -53.0058 -191.773 -300.904 -60.4543 -49.7844 13.4643 -175.001 GPRESSURE: 176360 -293.815 -11.2928 -40.4719 -145.526 -264.795 -28.8271 -57.7743 -45.0145 -125.634 PRESSAVG: 176360 -141.96 59.9739 -43.9778 -51.3479 44.8832 -45.6058 -123.242 11.7186 14.4542 GPRESSAVG: 176360 -143.09 61.2562 -50.6973 -56.0043 48.1731 -53.8936 -125.495 15.4313 11.5206 TIMING: 176360 CPU: 534.737, 0.00295185/step Wall: 534.737, 0.00295185/step, 0.265371 hours remaining, 205.789062 MB of memory in use. ENERGY: 176360 780.3353 2114.0270 1996.1679 116.0125 -205417.4251 17378.7754 119.4510 0.0000 34141.8887 -148770.7673 298.1696 -182912.6560 -148676.9466 299.5702 -257.4187 -228.0812 556464.6842 -27.5408 -27.7988 LDB: ============= START OF LOAD BALANCING ============== 538.206 LDB: Largest compute 4820 load 0.029181 is 24.8% of average load 0.117628 LDB: Average compute 0.001716 is 1.5% of average load 0.117628 LDB: TIME 538.209 LOAD: AVG 0.117628 MAX 0.161283 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.789 MB LDB: TIME 538.209 LOAD: AVG 0.117628 MAX 0.161283 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: TIME 538.209 LOAD: AVG 0.117628 MAX 0.161283 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: ============== END OF LOAD BALANCING =============== 538.211 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 538.215 PRESSURE: 176400 -108.429 190.069 -281.208 63.6822 89.4259 20.8577 -214.758 69.4381 -82.0716 GPRESSURE: 176400 -48.2847 132.441 -410.201 104.598 111.394 31.4447 -104.234 133.771 -65.5894 PRESSAVG: 176400 -108.699 127.957 -135.409 4.76793 137.034 -56.5501 -83.3874 4.97128 -81.9856 GPRESSAVG: 176400 -111.005 130.168 -134.998 9.82014 137.841 -55.2398 -69.8277 3.36091 -81.9874 TIMING: 176400 CPU: 534.864, 0.00316941/step Wall: 534.864, 0.00316941/step, 0.284894 hours remaining, 205.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 176400 722.3652 2021.3926 1958.3044 97.7072 -205466.2433 17504.3147 111.8704 0.0000 34313.3552 -148736.9337 299.6671 -183050.2889 -148634.2028 298.8811 -33.6915 -0.8267 556708.0098 -17.8837 -18.3838 PRESSURE: 176440 -501.581 125.116 -39.3179 51.7336 -382.781 30.7927 17.9666 15.5466 -843.68 GPRESSURE: 176440 -489.493 142.068 5.85142 85.1735 -358.001 -43.2541 -31.3996 80.2841 -789.441 PRESSAVG: 176440 -121.454 137.594 -96.9757 21.1257 25.8851 -66.4972 -37.6644 -26.6204 -1.62499 GPRESSAVG: 176440 -118.212 133.066 -99.5985 16.8172 24.1015 -59.3807 -48.1135 -15.6243 -3.28199 TIMING: 176440 CPU: 534.981, 0.00292254/step Wall: 534.981, 0.00292254/step, 0.262671 hours remaining, 205.730469 MB of memory in use. ENERGY: 176440 762.7116 2052.2966 1976.7834 101.4983 -205068.6897 16901.8884 114.3851 0.0000 34413.0030 -148746.1233 300.5373 -183159.1263 -148651.3719 299.6065 -576.0142 -545.6451 557743.9019 -32.3979 -32.4643 PRESSURE: 176480 -621.556 -347.1 151.911 -335.242 -19.8151 -168.886 98.2728 -236.07 -447.395 GPRESSURE: 176480 -583.659 -320.625 319.949 -272.415 40.2243 -169.125 109.232 -214.549 -451.784 PRESSAVG: 176480 -20.1174 -78.9189 -52.5444 -101.26 83.1662 -23.3372 -46.0075 -87.5808 -166.894 GPRESSAVG: 176480 -18.2338 -80.4461 -36.5552 -95.7994 82.9715 -35.7063 -48.0392 -95.2678 -168.264 TIMING: 176480 CPU: 535.099, 0.00294616/step Wall: 535.099, 0.00294616/step, 0.264761 hours remaining, 205.730469 MB of memory in use. ENERGY: 176480 769.8701 2068.7618 1963.0618 126.4495 -205286.0722 17205.2296 108.0208 0.0000 34290.3340 -148754.3446 299.4660 -183044.6787 -148657.9427 299.2729 -362.9218 -331.7398 556991.1119 -34.6150 -34.5088 PRESSURE: 176520 -82.381 40.5788 54.6716 94.4862 -1.80753 75.1597 -31.6861 25.7201 -309.718 GPRESSURE: 176520 -86.741 38.0072 -16.8141 53.9456 52.1945 -17.1722 37.7615 99.9135 -267.88 PRESSAVG: 176520 -76.7534 -64.6165 170.713 -27.4074 115.631 27.3133 87.0605 -34.9244 -42.4048 GPRESSAVG: 176520 -81.1727 -63.9971 161.315 -33.2801 116.999 30.3403 87.9903 -29.7896 -38.7888 TIMING: 176520 CPU: 535.215, 0.00290325/step Wall: 535.215, 0.00290325/step, 0.260873 hours remaining, 205.730469 MB of memory in use. ENERGY: 176520 740.6345 2084.0729 1946.0527 118.5568 -205331.9502 17483.5036 111.9399 0.0000 34161.6009 -148685.5890 298.3418 -182847.1899 -148584.7872 298.8597 -131.3023 -100.8087 557005.4457 -1.1757 -0.9874 PRESSURE: 176560 -342.378 -78.736 160.74 -36.872 31.7974 26.056 108.129 30.7662 -25.3319 GPRESSURE: 176560 -255.065 53.7836 155.133 -100.619 24.6295 11.2781 107 20.1436 -15.4592 PRESSAVG: 176560 -36.8375 -99.5626 101.573 -48.5779 68.8359 20.0234 15.695 -4.6759 -13.9289 GPRESSAVG: 176560 -28.9901 -100.365 108.561 -41.1671 67.096 19.2725 6.66923 -4.25611 -20.485 TIMING: 176560 CPU: 535.33, 0.00288255/step Wall: 535.33, 0.00288255/step, 0.258981 hours remaining, 205.730469 MB of memory in use. ENERGY: 176560 716.4829 2054.1504 1972.3912 112.8682 -205519.4790 17549.4371 110.1855 0.0000 34297.6978 -148706.2660 299.5303 -183003.9638 -148610.2050 300.0115 -111.9709 -81.9650 556633.6229 6.0232 5.8736 PRESSURE: 176600 33.3612 208.469 -51.4876 180.807 -48.0333 -177.496 -12.1156 -184.495 96.1119 GPRESSURE: 176600 60.3361 207.738 -74.4601 146.678 3.416 -64.1972 -15.4228 -273.83 114.356 PRESSAVG: 176600 3.74199 78.6208 -15.9786 77.5556 -29.1567 -85.9914 -14.4383 -82.3934 116.602 GPRESSAVG: 176600 3.30108 80.6986 -18.5644 75.894 -31.9476 -83.4879 -10.3437 -78.5719 120.219 TIMING: 176600 CPU: 535.446, 0.00290691/step Wall: 535.446, 0.00290691/step, 0.261138 hours remaining, 205.730469 MB of memory in use. ENERGY: 176600 738.1926 2031.7039 1973.1923 113.0642 -205701.7739 17628.9968 111.9683 0.0000 34458.4123 -148646.2434 300.9339 -183104.6557 -148555.2507 299.6867 27.1466 59.3693 555653.6909 30.3957 30.5241 PRESSURE: 176640 -202.206 6.26072 96.093 -47.8067 7.30515 -123.002 109.975 -83.7536 77.2395 GPRESSURE: 176640 -170.457 34.7161 4.34984 -0.948174 29.8661 -157.893 156.456 -68.5666 123.398 PRESSAVG: 176640 27.9856 -125.788 23.5594 -169.58 22.4734 -49.1919 53.4261 -45.6143 36.1049 GPRESSAVG: 176640 22.0574 -119.655 29.7318 -180.037 27.325 -60.4528 55.8043 -53.8051 36.7377 TIMING: 176640 CPU: 535.563, 0.00290946/step Wall: 535.563, 0.00290946/step, 0.261334 hours remaining, 205.730469 MB of memory in use. ENERGY: 176640 766.1712 2119.3468 1989.8871 100.8904 -205675.6452 17621.4767 117.9950 0.0000 34327.0739 -148632.8041 299.7869 -182959.8780 -148536.1782 299.9927 -39.2206 -5.7309 555855.1103 28.8546 28.7067 PRESSURE: 176680 182.065 -114.18 35.1277 -142.807 -23.0283 -133.969 70.7018 0.400041 208.08 GPRESSURE: 176680 194.703 -65.4603 1.82419 -222.387 64.1211 -93.3121 42.7313 -93.7772 209.37 PRESSAVG: 176680 6.41029 96.7309 -109.404 43.3164 31.663 -121.003 -83.1352 -18.5069 17.6652 GPRESSAVG: 176680 5.65441 93.7654 -116.877 54.2048 28.6009 -117.491 -85.7508 -11.0128 20.8471 TIMING: 176680 CPU: 535.68, 0.00292754/step Wall: 535.68, 0.00292754/step, 0.262925 hours remaining, 205.730469 MB of memory in use. ENERGY: 176680 729.0968 2103.6706 1976.4084 123.4937 -205909.0907 17892.0894 121.2686 0.0000 34400.4100 -148562.6532 300.4273 -182963.0632 -148466.3969 300.3873 122.3723 156.0646 555892.4670 18.5795 18.3674 PRESSURE: 176720 -41.3577 -11.1734 127.247 51.2743 262.017 -107.181 126.798 -10.9756 -66.839 GPRESSURE: 176720 5.38532 -76.7529 105.884 30.6847 234.217 -162.608 53.3 2.3986 14.8251 PRESSAVG: 176720 -47.5095 -107.609 47.8898 -87.5219 97.6246 -184.115 78.4595 -52.8643 -59.5748 GPRESSAVG: 176720 -45.3829 -98.9961 44.0987 -89.8893 100.956 -185.902 82.698 -56.6712 -64.5096 TIMING: 176720 CPU: 535.797, 0.002916/step Wall: 535.797, 0.002916/step, 0.261857 hours remaining, 205.730469 MB of memory in use. ENERGY: 176720 727.2035 2086.9021 1971.4188 105.7337 -205824.9003 17804.5698 123.4430 0.0000 34506.1715 -148499.4579 301.3510 -183005.6294 -148399.0008 301.6626 51.2733 84.8091 556677.8427 -3.1532 -2.9787 PRESSURE: 176760 -45.7447 -28.3849 36.5699 86.5275 -3.33584 -52.7668 -88.6928 83.3043 21.9577 GPRESSURE: 176760 -71.4268 -121.949 6.27883 152.683 72.1621 -99.2011 -97.8663 88.624 81.9663 PRESSAVG: 176760 49.6262 -89.4856 -17.2472 10.1457 83.4742 -60.269 -80.4366 55.1144 -104.548 GPRESSAVG: 176760 45.0081 -98.1938 -5.02741 17.5964 89.1318 -56.5857 -78.3241 51.9932 -106.432 TIMING: 176760 CPU: 535.913, 0.00290609/step Wall: 535.913, 0.00290609/step, 0.260935 hours remaining, 205.730469 MB of memory in use. ENERGY: 176760 732.4199 2098.9581 1959.4347 124.2043 -205872.7490 17808.6718 118.9480 0.0000 34542.3929 -148487.7192 301.6673 -183030.1121 -148388.7651 300.9059 -9.0410 27.5672 556413.4563 9.5175 9.2359 PRESSURE: 176800 54.2355 -254.606 83.8288 -139.268 -113.405 -227.059 -30.6691 -121.72 -159.828 GPRESSURE: 176800 62.4698 -344.058 117.681 -92.7544 -77.8296 -170.562 -100.908 -152.174 -92.3791 PRESSAVG: 176800 8.9925 -138.506 -14.7571 -23.9511 53.898 -105.603 -144.357 1.69049 25.1313 GPRESSAVG: 176800 11.5699 -136.315 -28.8293 -26.8021 46.1662 -103.242 -139.222 2.4033 28.5221 TIMING: 176800 CPU: 536.029, 0.00290524/step Wall: 536.029, 0.00290524/step, 0.260826 hours remaining, 205.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 176800 726.6603 2108.4825 1991.8815 106.8617 -205691.8714 17638.2290 103.7771 0.0000 34527.6901 -148488.2892 301.5389 -183015.9793 -148388.9307 301.4820 -72.9991 -35.9130 556850.4981 29.3406 28.7527 PRESSURE: 176840 -41.415 -115.203 -50.537 -87.7288 -32.329 38.1813 -94.364 54.9148 105.741 GPRESSURE: 176840 -19.019 -149.369 -29.0944 -28.8124 26.1503 103.836 -110.35 155.075 128.439 PRESSAVG: 176840 50.8525 -69.1735 87.9849 11.3123 -105.68 -85.6953 2.21263 -15.161 24.8654 GPRESSAVG: 176840 48.4627 -70.2401 108.06 2.79334 -108.446 -85.5358 -12.267 -13.849 29.9568 TIMING: 176840 CPU: 536.146, 0.00292605/step Wall: 536.146, 0.00292605/step, 0.262662 hours remaining, 205.730469 MB of memory in use. ENERGY: 176840 745.3136 2125.2661 1991.1713 107.9904 -205881.1192 17796.5901 99.7558 0.0000 34496.8819 -148518.1500 301.2698 -183015.0319 -148429.9986 301.1209 10.6658 45.1901 557977.1431 -9.9875 -10.0089 PRESSURE: 176880 -118.183 104.843 -0.238951 22.1189 -99.7788 -67.0102 20.9981 -86.8333 167.495 GPRESSURE: 176880 -51.4995 69.0501 55.4481 -54.6863 -34.2198 5.91667 75.0356 -194.913 127.421 PRESSAVG: 176880 -129.826 11.8233 18.425 -14.1388 -34.3717 33.9288 -0.18341 28.5363 43.3787 GPRESSAVG: 176880 -124.412 12.3178 5.04733 -9.92559 -27.9641 34.7033 3.78217 30.0431 31.5542 TIMING: 176880 CPU: 536.262, 0.00291196/step Wall: 536.262, 0.00291196/step, 0.261365 hours remaining, 205.730469 MB of memory in use. ENERGY: 176880 754.2291 2056.0955 1988.1688 117.1604 -205770.8875 17806.2652 109.0094 0.0000 34270.3588 -148669.6002 299.2916 -182939.9590 -148569.4328 300.3344 -16.8225 13.9004 557949.3449 -40.2728 -40.2740 PRESSURE: 176920 293.252 249.674 -152.917 134.938 245.837 -98.8203 -106.357 -115.049 366.809 GPRESSURE: 176920 343.212 133.253 -131.842 103.718 293.903 -180.909 -109.069 -66.8569 360.947 PRESSAVG: 176920 -46.3108 139.79 -10.156 26.8572 -107.111 -16.7544 28.7179 -46.9864 154.868 GPRESSAVG: 176920 -43.2855 135.426 -11.5499 24.458 -112.447 -20.6096 30.105 -47.9908 157.568 TIMING: 176920 CPU: 536.379, 0.00291247/step Wall: 536.379, 0.00291247/step, 0.261378 hours remaining, 205.730469 MB of memory in use. ENERGY: 176920 681.6106 2089.6986 1991.2655 110.0105 -206158.5479 18096.8623 113.0135 0.0000 34408.1170 -148667.9698 300.4946 -183076.0868 -148573.0204 299.9610 301.9662 332.6874 556942.1998 0.4820 0.6117 PRESSURE: 176960 -18.1198 81.3513 77.1752 -31.4629 -310.629 -41.8476 126.656 -10.8925 391.48 GPRESSURE: 176960 -25.0719 18.6917 89.1068 -41.6408 -214.464 -130.972 82.816 18.7903 405.878 PRESSAVG: 176960 -19.7508 103.711 48.6794 -18.9037 66.9706 -109.928 97.4323 -98.5104 43.4591 GPRESSAVG: 176960 -23.3121 102.315 53.4054 -19.4366 70.81 -105.012 89.5688 -95.3398 43.2924 TIMING: 176960 CPU: 536.497, 0.00294388/step Wall: 536.497, 0.00294388/step, 0.264164 hours remaining, 205.730469 MB of memory in use. ENERGY: 176960 709.3924 2147.2377 1951.3372 104.7381 -205781.8136 17775.0967 107.0669 0.0000 34299.2150 -148687.7296 299.5436 -182986.9446 -148590.9354 299.8401 20.9106 55.4476 557830.7380 30.2263 30.2634 PRESSURE: 177000 -193.346 150.408 58.3124 137.805 58.7103 -109.877 98.2845 -15.4531 -175.098 GPRESSURE: 177000 -156.359 164.138 83.6867 101.267 99.7769 -139.833 27.9778 -59.0657 -155.29 PRESSAVG: 177000 -202.291 111.363 4.19701 53.6965 58.3899 -42.3763 42.7403 7.44521 73.8709 GPRESSAVG: 177000 -203.413 117.293 8.89966 53.975 59.9813 -42.5134 44.8961 9.42843 73.4751 TIMING: 177000 CPU: 536.615, 0.00295775/step Wall: 536.615, 0.00295775/step, 0.265376 hours remaining, 205.730469 MB of memory in use. ENERGY: 177000 754.2586 2122.0257 1993.7674 107.0189 -205844.9992 17751.2607 98.6103 0.0000 34457.6820 -148560.3757 300.9275 -183018.0577 -148467.8854 300.9466 -103.2444 -70.6239 557903.3782 -23.3435 -23.3188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 177000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 177000 WRITING COORDINATES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 177000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 177040 -403.023 -0.465535 125.147 75.7185 -259.099 -202.595 116.873 -101.929 13.0925 GPRESSURE: 177040 -332.173 -7.24127 195.847 38.5702 -194.723 -224.552 37.2315 -1.45648 -19.228 PRESSAVG: 177040 -4.25279 -29.4161 16.4274 1.05554 118.472 -77.4527 47.1329 42.342 -4.75337 GPRESSAVG: 177040 -2.79642 -29.3259 7.36625 -0.0525579 119.543 -80.9132 53.5324 32.2858 -7.38857 TIMING: 177040 CPU: 537.052, 0.0109258/step Wall: 537.052, 0.0109258/step, 0.980162 hours remaining, 205.730469 MB of memory in use. ENERGY: 177040 788.6256 2007.4701 1959.4108 107.6463 -205725.1527 17660.0774 100.0734 0.0000 34551.9701 -148549.8790 301.7509 -183101.8491 -148450.0323 300.7882 -216.3433 -182.0413 558392.5756 36.4887 36.4527 PRESSURE: 177080 8.11015 -0.375844 63.7747 103.847 -331.693 -110.861 -52.0721 -120.637 55.4432 GPRESSURE: 177080 42.1679 4.44631 62.4667 66.4264 -295.63 -83.0963 -39.812 -213.98 92.6223 PRESSAVG: 177080 -99.93 -55.4676 125.161 46.0591 -130.622 -108.358 50.9228 -62.5349 106.859 GPRESSAVG: 177080 -97.8009 -52.1584 128.727 42.2797 -139.294 -108.989 62.4825 -67.8812 113.967 TIMING: 177080 CPU: 537.169, 0.00292407/step Wall: 537.169, 0.00292407/step, 0.262289 hours remaining, 205.730469 MB of memory in use. ENERGY: 177080 753.0683 2083.1229 2004.3457 123.2309 -205679.6052 17771.0220 104.9626 0.0000 34409.1022 -148430.7508 300.5032 -182839.8529 -148331.3304 300.1690 -89.3799 -53.6132 558089.6258 -41.2311 -41.0426 PRESSURE: 177120 -156.564 -190.287 327.291 -124.014 85.8193 61.1366 114.899 45.4782 78.2822 GPRESSURE: 177120 -84.5025 -93.6074 374.694 -115.665 149.642 36.8642 185.399 49.5988 49.5245 PRESSAVG: 177120 10.8875 -24.6864 165.326 58.2675 -28.2781 -28.2987 0.0622429 -46.174 88.5017 GPRESSAVG: 177120 12.5871 -18.2289 164.245 60.4217 -22.2547 -21.2351 -12.0223 -43.217 80.6051 TIMING: 177120 CPU: 537.286, 0.00291658/step Wall: 537.286, 0.00291657/step, 0.261584 hours remaining, 205.730469 MB of memory in use. ENERGY: 177120 716.2153 2128.5106 1995.6872 121.1564 -205899.1362 17860.6761 110.5576 0.0000 34497.0602 -148469.2728 301.2714 -182966.3330 -148376.2854 301.1646 2.5126 38.2214 557730.2123 23.7037 23.6458 PRESSURE: 177160 40.6571 38.8205 63.0234 89.7851 -184.577 -16.4878 -34.1694 -29.1657 -122.787 GPRESSURE: 177160 122.358 31.7927 138.538 71.2576 -181.974 14.5229 -62.3549 -57.4188 -97.7638 PRESSAVG: 177160 -13.8694 1.80772 253.674 61.5955 -40.1038 -117.003 90.0222 -142.924 2.17192 GPRESSAVG: 177160 -16.6533 2.73133 247.383 52.7892 -42.2261 -122.861 104.89 -135.538 7.56552 TIMING: 177160 CPU: 537.403, 0.00292103/step Wall: 537.403, 0.00292103/step, 0.261951 hours remaining, 205.730469 MB of memory in use. ENERGY: 177160 720.0487 2082.7363 2013.0824 114.7885 -205795.0227 17792.7202 108.2025 0.0000 34476.2614 -148487.1827 301.0898 -182963.4441 -148388.3591 300.7813 -88.9025 -52.4599 558354.1726 -17.2671 -17.1046 PRESSURE: 177200 99.3389 -204.744 39.7558 -146.329 80.8249 -231.841 82.8207 -270.9 88.9388 GPRESSURE: 177200 148.558 -260.821 73.827 -85.892 118.608 -174.317 89.8897 -209.857 104.352 PRESSAVG: 177200 68.998 -72.8517 94.9832 -20.5179 -33.7027 -125.099 72.1479 -138.043 48.4607 GPRESSAVG: 177200 69.1308 -77.8676 99.1379 -9.70392 -32.1796 -128.348 68.4417 -133.858 47.2247 TIMING: 177200 CPU: 537.519, 0.00292011/step Wall: 537.519, 0.00292011/step, 0.261836 hours remaining, 205.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 177200 772.6794 2006.1294 1990.8919 133.6737 -205894.2006 17966.5522 111.3777 0.0000 34417.2407 -148495.6556 300.5743 -182912.8963 -148396.8440 300.0373 89.7009 123.8395 558666.0463 27.9187 28.0586 PRESSURE: 177240 109.088 59.4833 15.6137 59.1075 55.4366 -21.1456 101.852 -27.2696 260.979 GPRESSURE: 177240 106.513 25.5466 25.9845 47.4331 87.4224 -64.9655 177.266 -67.4951 331.122 PRESSAVG: 177240 -69.5799 75.6375 -38.0012 103.389 -48.4738 -30.4088 40.6989 -62.6336 126.143 GPRESSAVG: 177240 -73.8237 76.0093 -36.8825 98.6157 -47.8709 -21.8558 37.5169 -67.2542 129.975 TIMING: 177240 CPU: 537.634, 0.00287115/step Wall: 537.634, 0.00287115/step, 0.257415 hours remaining, 205.730469 MB of memory in use. ENERGY: 177240 731.7728 2096.7319 1959.7730 116.1281 -206040.8017 18008.8950 107.1575 0.0000 34557.6101 -148462.7333 301.8002 -183020.3434 -148366.6238 300.9075 141.8344 175.0194 558908.7200 2.6965 2.7600 PRESSURE: 177280 -164.9 224.965 -152.561 144.427 212.274 -26.587 -2.24616 -58.5362 55.3222 GPRESSURE: 177280 -199.918 253.619 -104.8 180.472 284.285 -33.8837 -33.5425 -50.0414 119.917 PRESSAVG: 177280 -106.379 2.17117 -60.9218 -34.4592 -52.505 53.2521 57.77 44.0896 8.89815 GPRESSAVG: 177280 -105.327 -9.42127 -57.8237 -35.3581 -52.8338 47.9525 48.7971 46.6037 7.35618 TIMING: 177280 CPU: 537.75, 0.0028974/step Wall: 537.75, 0.0028974/step, 0.259736 hours remaining, 205.730469 MB of memory in use. ENERGY: 177280 753.2685 2098.8194 1958.7571 130.3997 -206147.1105 17930.1764 111.0320 0.0000 34594.4391 -148570.2184 302.1218 -183164.6575 -148476.4879 301.2376 34.2321 68.0947 558258.7590 -49.9951 -50.2683 PRESSURE: 177320 95.9563 171.371 10.1773 97.1676 489.27 60.4988 118.368 15.6785 -79.7265 GPRESSURE: 177320 98.6988 208.204 -45.4008 96.6233 502.379 87.5662 149.081 -99.8212 9.42056 PRESSAVG: 177320 -133.098 142.098 -142.1 57.4678 192.445 22.7136 -9.08565 -26.6808 -77.3497 GPRESSAVG: 177320 -134.938 148.494 -147.916 65.2335 195.207 27.2463 -1.55136 -36.0012 -78.9498 TIMING: 177320 CPU: 537.867, 0.00293135/step Wall: 537.867, 0.00293135/step, 0.262747 hours remaining, 205.730469 MB of memory in use. ENERGY: 177320 761.5856 2101.2750 2005.1748 105.5079 -206073.7893 17995.5166 108.0715 0.0000 34353.5779 -148643.0801 300.0183 -182996.6579 -148540.8888 301.0684 168.4999 203.4994 558165.5547 -6.0009 -6.2270 PRESSURE: 177360 43.3837 30.5136 -232.456 36.2524 135.171 174.195 -212.671 142.053 -60.6648 GPRESSURE: 177360 84.7425 57.1784 -239.583 55.1113 141.782 127.423 -121.803 158.389 -2.77483 PRESSAVG: 177360 29.45 17.377 9.7994 -16.4353 232.103 73.445 61.4226 37.7037 -193.564 GPRESSAVG: 177360 33.7183 18.0289 22.6458 -16.4684 225.225 71.2879 64.6067 41.34 -189.399 TIMING: 177360 CPU: 537.983, 0.00289128/step Wall: 537.983, 0.00289128/step, 0.259123 hours remaining, 205.730469 MB of memory in use. ENERGY: 177360 735.0540 2055.1717 1991.5328 116.6356 -206019.0991 17880.4371 106.4991 0.0000 34371.2279 -148762.5409 300.1725 -183133.7688 -148662.7365 299.7531 39.2966 74.5834 557867.9163 22.6631 23.1815 PRESSURE: 177400 86.0405 -10.2484 -40.5501 -7.09676 -57.0298 -126.919 -6.6211 -52.4983 -181.972 GPRESSURE: 177400 59.4268 -66.4108 -66.0422 -47.897 5.2479 -94.501 -30.9269 -65.9167 -114.043 PRESSAVG: 177400 -39.3259 -12.1596 -74.3673 3.76351 32.041 69.0145 -49.2604 78.3028 -2.97764 GPRESSAVG: 177400 -41.2854 -10.9109 -79.8331 -3.68365 32.561 63.9782 -57.3449 79.9237 -1.25413 TIMING: 177400 CPU: 538.101, 0.00293779/step Wall: 538.101, 0.00293779/step, 0.263259 hours remaining, 205.730469 MB of memory in use. ENERGY: 177400 731.3703 2114.9275 1968.2804 121.1534 -205907.7949 17815.4730 113.5724 0.0000 34230.8182 -148812.1997 298.9462 -183043.0178 -148719.7568 299.7057 -50.9870 -16.4560 558503.3295 -3.4208 -3.3262 PRESSURE: 177440 -205.401 42.4939 126.657 61.1293 255.956 -11.2416 86.4697 87.0429 -32.0276 GPRESSURE: 177440 -142.488 107.477 148.691 128.137 305.201 -13.1759 84.8705 136.746 -44.215 PRESSAVG: 177440 -37.1478 56.1254 32.0932 65.2355 91.9861 -10.0134 57.289 82.0674 -65.4122 GPRESSAVG: 177440 -33.772 61.4624 25.8543 74.9297 93.955 -8.12678 57.5552 86.1042 -70.9744 TIMING: 177440 CPU: 538.217, 0.00291821/step Wall: 538.217, 0.00291821/step, 0.261471 hours remaining, 205.730469 MB of memory in use. ENERGY: 177440 723.0934 2045.5918 1983.7514 118.8625 -206052.9844 17871.1854 107.1773 0.0000 34348.0693 -148855.2533 299.9702 -183203.3226 -148756.5744 299.6176 6.1759 39.4992 557942.5484 -3.5247 -3.5972 PRESSURE: 177480 -100.901 -42.0979 231.196 -42.8908 174.548 -46.9705 42.4925 63.27 -246.003 GPRESSURE: 177480 -39.9554 -109.081 96.8007 -73.8242 190.848 -52.9504 128.465 36.7463 -225.677 PRESSAVG: 177480 -65.8677 -52.2098 126.634 -51.4042 11.5126 -144.262 -10.7397 -20.1315 -95.3118 GPRESSAVG: 177480 -71.2331 -56.9021 125.93 -51.1453 7.99339 -140.484 7.06791 -33.3129 -87.3287 TIMING: 177480 CPU: 538.335, 0.00295583/step Wall: 538.335, 0.00295583/step, 0.26481 hours remaining, 205.730469 MB of memory in use. ENERGY: 177480 722.3406 2043.2702 2011.9151 128.2871 -206003.4735 17681.2051 110.0569 0.0000 34442.6810 -148863.7175 300.7965 -183306.3985 -148763.2530 299.6862 -57.4518 -24.9283 557866.9810 -49.8890 -50.1895 PRESSURE: 177520 67.3111 10.1345 79.3979 12.713 -113.371 38.2734 -5.33736 53.902 215.126 GPRESSURE: 177520 137.914 9.48755 69.7464 31.3875 -140.244 -2.901 94.3232 90.9277 270.142 PRESSAVG: 177520 -32.4888 -6.46229 162.678 -9.0707 89.02 -99.0598 20.3525 -39.0834 81.7308 GPRESSAVG: 177520 -28.9177 3.28368 159.964 -16.9252 93.8091 -100.016 12.3506 -23.0657 74.1113 TIMING: 177520 CPU: 538.453, 0.00293122/step Wall: 538.453, 0.00293122/step, 0.262572 hours remaining, 205.730469 MB of memory in use. ENERGY: 177520 732.2308 2084.3861 2014.1327 113.1307 -205804.5189 17801.0167 110.9595 0.0000 34012.8531 -148935.8094 297.0427 -182948.6625 -148840.9691 298.7455 56.3553 89.2707 558253.7712 46.0873 46.3343 PRESSURE: 177560 -243.359 22.6176 30.7595 13.8621 -91.2656 -35.142 29.8684 -81.7401 -7.12102 GPRESSURE: 177560 -192.682 54.5443 -12.0955 43.2601 -75.4728 -75.3553 11.9908 -95.3263 26.3753 PRESSAVG: 177560 -76.6162 37.2837 -7.4485 43.8545 -21.9519 12.4889 -48.5851 -13.1127 95.2373 GPRESSAVG: 177560 -77.188 27.854 0.395966 49.5288 -22.6247 10.7162 -52.3809 -23.572 94.8076 TIMING: 177560 CPU: 538.57, 0.00292858/step Wall: 538.57, 0.00292858/step, 0.262303 hours remaining, 205.730469 MB of memory in use. ENERGY: 177560 730.1320 2109.5234 1989.9622 122.1737 -205701.2357 17607.4283 104.4928 0.0000 34051.7914 -148985.7318 297.3828 -183037.5232 -148893.4709 298.3454 -113.9151 -80.5933 558599.1644 -1.1103 -1.6684 PRESSURE: 177600 -82.5613 79.921 -194.301 38.5036 -10.3821 -95.1947 -147.529 -209.034 206.028 GPRESSURE: 177600 -40.4815 109.744 -226.058 143.662 13.8979 -153.082 -144.039 -202.87 247.501 PRESSAVG: 177600 -11.0401 -15.9952 1.29006 -39.8103 -90.4704 -59.5497 23.5046 -143.349 53.5074 GPRESSAVG: 177600 -10.3759 -22.6809 -10.6579 -34.549 -90.4207 -67.2646 23.6459 -131.063 53.2804 TIMING: 177600 CPU: 538.686, 0.00289736/step Wall: 538.686, 0.00289736/step, 0.259475 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 177600 734.4423 2098.8778 2011.3397 118.4443 -206090.7757 17897.8178 107.9053 0.0000 34258.6338 -148863.3148 299.1892 -183121.9486 -148770.2731 299.2860 37.6948 73.6391 558080.4388 -16.0010 -15.8387 PRESSURE: 177640 -273.436 173.727 -18.9796 94.9232 -195.935 -43.2201 -46.3672 -205.176 86.0708 GPRESSURE: 177640 -194.343 225.488 -57.3276 40.4131 -130.922 -66.6963 -68.4497 -178.696 45.2317 PRESSAVG: 177640 -49.1864 127.574 -100.137 70.1967 -65.671 -104.612 -82.4114 -257.966 99.3167 GPRESSAVG: 177640 -44.0709 134.989 -100.737 61.2934 -70.8903 -103.955 -77.9864 -257.283 99.5172 TIMING: 177640 CPU: 538.803, 0.00292979/step Wall: 538.803, 0.00292979/step, 0.262346 hours remaining, 205.988281 MB of memory in use. ENERGY: 177640 721.5496 2118.6574 1997.4464 112.6961 -205782.5934 17677.1902 109.5827 0.0000 34276.4706 -148769.0004 299.3449 -183045.4710 -148671.2511 299.2590 -127.7666 -93.3443 558963.6745 -5.1802 -5.1480 PRESSURE: 177680 111.401 -17.2784 -66.5483 -129.747 -189.031 -58.4982 -124.231 -131.625 -83.2642 GPRESSURE: 177680 130.639 -60.665 -2.50166 -79.0175 -131.4 -80.459 -164.235 -56.1058 -44.7216 PRESSAVG: 177680 19.4698 84.5622 34.4727 -12.3427 -87.5995 -18.1281 -17.8143 -125.486 29.9562 GPRESSAVG: 177680 16.0327 87.4564 47.6155 -22.5306 -86.3288 -8.51339 -23.4407 -136 31.9026 TIMING: 177680 CPU: 538.92, 0.00293362/step Wall: 538.92, 0.00293362/step, 0.262657 hours remaining, 205.988281 MB of memory in use. ENERGY: 177680 720.1727 2050.7820 1987.1696 117.3183 -205647.3955 17758.5080 116.4864 0.0000 34112.0225 -148784.9360 297.9088 -182896.9585 -148684.6376 300.0623 -53.6316 -15.1610 559145.9358 -12.7245 -12.7979 PRESSURE: 177720 -154.886 145.049 -5.04767 19.4469 -143.266 -100.174 -118.135 -105.297 -66.3426 GPRESSURE: 177720 -97.5731 161.08 -22.1786 43.8374 -105.249 -111.04 -49.6403 -47.4754 -54.0295 PRESSAVG: 177720 8.23844 110.385 35.6786 -13.6256 -150.402 -15.9604 -54.0045 -58.5145 11.7781 GPRESSAVG: 177720 9.82396 108.817 28.0496 -8.01023 -147.91 -19.1188 -49.9641 -48.6273 8.46389 TIMING: 177720 CPU: 539.037, 0.00290826/step Wall: 539.037, 0.00290826/step, 0.260354 hours remaining, 205.988281 MB of memory in use. ENERGY: 177720 742.9694 2072.5196 1995.4418 109.4041 -205905.4088 17773.0935 114.7367 0.0000 34263.4344 -148833.8093 299.2311 -183097.2437 -148733.3015 298.8679 -121.4983 -85.6172 558894.3864 -43.4619 -43.2072 PRESSURE: 177760 111.156 7.3126 -75.1181 -94.1617 20.3368 -15.2818 -113.913 83.3981 22.0627 GPRESSURE: 177760 162.546 51.9528 -27.033 -46.7737 72.8291 -77.5452 -132.213 141.726 14.9403 PRESSAVG: 177760 86.5882 163.563 -19.2016 61.6086 69.0043 -22.2164 -89.4028 23.8916 20.0076 GPRESSAVG: 177760 82.8753 158.165 -4.15328 73.8003 71.4115 -20.8342 -91.5028 17.7063 19.5412 TIMING: 177760 CPU: 539.153, 0.00290462/step Wall: 539.153, 0.00290462/step, 0.259996 hours remaining, 205.988281 MB of memory in use. ENERGY: 177760 715.2115 2137.2291 1975.7002 117.3240 -206186.8417 17926.0756 115.7648 0.0000 34411.3037 -148788.2329 300.5225 -183199.5366 -148690.5087 300.0593 51.1852 83.4384 557854.8411 58.5334 57.9427 PRESSURE: 177800 -170.438 60.6355 67.4668 -88.2513 83.7011 -68.18 45.9254 136.577 -167.04 GPRESSURE: 177800 -83.9733 14.3421 35.1223 -29.6156 83.6666 7.71552 5.50226 152.851 -148.05 PRESSAVG: 177800 46.8477 42.5019 45.8089 -89.5705 44.5708 -103.25 30.2715 47.546 -38.4145 GPRESSAVG: 177800 45.5092 34.0878 37.8943 -101.385 42.906 -94.6333 30.7567 47.3971 -34.9837 TIMING: 177800 CPU: 539.269, 0.00290375/step Wall: 539.269, 0.00290375/step, 0.259886 hours remaining, 205.988281 MB of memory in use. ENERGY: 177800 756.8544 2078.8806 1994.0793 116.0054 -206140.6141 17930.8258 128.8445 0.0000 34338.3885 -148796.7356 299.8857 -183135.1241 -148705.5200 299.9049 -84.5923 -49.4522 558082.4200 17.6680 17.8105 PRESSURE: 177840 21.9665 -33.3237 205.909 -131.982 299.128 -220.145 105.012 -33.7466 -63.3677 GPRESSURE: 177840 66.549 5.73808 216.11 -170.468 257.488 -214.372 50.4805 3.70932 21.8229 PRESSAVG: 177840 126.099 68.2453 49.884 -57.7266 14.8029 -120.944 -20.9732 89.6135 -151.402 GPRESSAVG: 177840 126.986 76.457 53.5674 -50.4472 14.1281 -119.351 -32.0803 88.0501 -151.477 TIMING: 177840 CPU: 539.386, 0.00292131/step Wall: 539.386, 0.00292131/step, 0.261425 hours remaining, 205.988281 MB of memory in use. ENERGY: 177840 739.1281 2088.1072 1960.1484 110.3132 -206215.3505 17998.9331 128.8358 0.0000 34322.8705 -148867.0142 299.7502 -183189.8847 -148777.4429 300.4343 85.9090 115.2865 557048.1964 -3.5002 -3.4545 PRESSURE: 177880 -66.4905 -74.2727 76.696 -98.0195 111.622 -177.022 -19.5702 -59.4439 39.7156 GPRESSURE: 177880 3.41829 -24.1318 -10.1574 -166.513 156.56 -173.852 21.5287 -116.692 32.869 PRESSAVG: 177880 54.4988 32.4547 152.53 -36.7479 66.4891 -125.697 38.8473 29.4833 -51.6258 GPRESSAVG: 177880 54.9518 44.2034 147.721 -54.4556 69.7101 -134.77 41.0032 43.2909 -56.1277 TIMING: 177880 CPU: 539.503, 0.00292313/step Wall: 539.503, 0.00292313/step, 0.261555 hours remaining, 205.988281 MB of memory in use. ENERGY: 177880 752.4434 2099.6624 1962.8538 100.1346 -206174.6802 17804.8821 117.1232 0.0000 34524.0100 -148813.5708 301.5068 -183337.5808 -148710.2897 300.2886 28.2824 64.2826 556902.1815 23.1207 22.8447 PRESSURE: 177920 -174.433 -126.364 -82.039 -79.1009 -59.4509 77.6422 -68.6758 88.5505 -10.4288 GPRESSURE: 177920 -122.523 -183.203 -140.681 4.69066 -81.7104 97.6558 54.0544 24.5372 76.1176 PRESSAVG: 177920 -36.0564 -95.4005 49.5471 -72.6263 97.8546 17.967 6.94283 88.0062 -44.131 GPRESSAVG: 177920 -39.2144 -115.944 57.5074 -47.233 93.5945 24.1264 9.4604 70.404 -36.5158 TIMING: 177920 CPU: 539.618, 0.00288768/step Wall: 539.618, 0.00288768/step, 0.258352 hours remaining, 205.988281 MB of memory in use. ENERGY: 177920 736.6392 2109.0858 1985.1231 122.5490 -205553.8288 17511.5421 118.5477 0.0000 34101.9113 -148868.4306 297.8205 -182970.3419 -148774.1111 299.4944 -81.4375 -42.7052 557352.1136 5.8890 5.9548 PRESSURE: 177960 -217.132 -332.947 -12.034 -245.358 -238.514 11.1036 -8.1636 -131.658 87.8189 GPRESSURE: 177960 -149.378 -330.803 -83.4172 -144.968 -176.767 43.916 28.9685 -96.8829 55.0227 PRESSAVG: 177960 -12.1373 -80.9858 -41.6888 -11.8888 -95.7253 21.7303 -35.1555 -56.7942 143.053 GPRESSAVG: 177960 -12.8322 -68.6564 -48.6847 -17.5704 -91.4127 11.1243 -33.8397 -52.8309 139.101 TIMING: 177960 CPU: 539.734, 0.00289284/step Wall: 539.734, 0.00289284/step, 0.25878 hours remaining, 205.988281 MB of memory in use. ENERGY: 177960 710.3873 2098.0962 1974.5632 103.2622 -205211.9494 17283.4512 122.0796 0.0000 34099.0857 -148821.0240 297.7958 -182920.1097 -148722.1471 298.5966 -122.6089 -90.3741 557804.2919 11.7301 11.6186 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 178000 WRITING COORDINATES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 178000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 178000 -155.398 -58.0912 14.5505 24.2307 -325.438 196.96 18.6681 -60.5302 -449.986 GPRESSURE: 178000 -165.615 2.37806 45.9351 43.4928 -190.929 150.154 31.1884 36.0602 -454.563 PRESSAVG: 178000 -36.0446 -109.715 29.2892 -23.2512 34.7537 71.2806 30.1732 -142.519 35.9295 GPRESSAVG: 178000 -35.2086 -111.406 21.8565 -24.8473 33.4962 73.439 30.0946 -140.413 38.512 TIMING: 178000 CPU: 539.916, 0.00456028/step Wall: 539.916, 0.00456028/step, 0.407892 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 178000 770.3587 2090.3487 1953.6950 117.7274 -205216.8723 17197.7119 109.6124 0.0000 34155.0164 -148822.4019 298.2843 -182977.4182 -148730.7036 298.5243 -310.2740 -270.3692 557985.9206 11.5462 12.2665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 178000 PRESSURE: 178040 21.9042 26.7756 -187 42.5456 -3.36302 267.175 -195.936 14.8474 190.86 GPRESSURE: 178040 127.067 17.7522 -150.735 48.6269 8.60029 269.991 -137.887 -42.7664 172.889 PRESSAVG: 178040 -64.2555 -74.1306 -27.0625 -18.2229 -53.9387 233.67 -24.2906 -28.2387 101.384 GPRESSAVG: 178040 -60.1589 -84.2434 -21.7847 -16.7992 -53.0539 228.038 -25.0004 -28.79 97.5827 TIMING: 178040 CPU: 540.035, 0.0029754/step Wall: 540.035, 0.0029754/step, 0.2661 hours remaining, 205.988281 MB of memory in use. ENERGY: 178040 706.1304 2115.1393 1993.9864 114.0930 -205874.6815 17768.6973 113.1104 0.0000 34248.6361 -148814.8886 299.1019 -183063.5247 -148717.7370 299.1054 69.8005 102.8519 556836.6000 -5.6036 -5.2100 PRESSURE: 178080 -133.527 63.5996 71.8443 -25.5304 -413.019 218.798 12.5726 92.716 -194.336 GPRESSURE: 178080 -139.776 48.2843 136.472 -56.1502 -346.951 194.383 37.9872 99.9303 -139.55 PRESSAVG: 178080 56.829 -45.0629 -27.2309 -77.365 -98.7641 122.603 -49.3066 -80.3055 100.579 GPRESSAVG: 178080 55.0968 -30.885 -28.8585 -80.2828 -100.477 130.713 -52.636 -84.4941 103.372 TIMING: 178080 CPU: 540.151, 0.00289609/step Wall: 540.151, 0.00289609/step, 0.258975 hours remaining, 205.988281 MB of memory in use. ENERGY: 178080 762.4693 2032.5211 1969.1551 126.3798 -205656.1871 17435.5658 108.4689 0.0000 34412.6118 -148809.0152 300.5339 -183221.6270 -148711.2047 298.4954 -246.9605 -208.7588 557259.7007 19.5478 19.3307 PRESSURE: 178120 21.0428 245.42 -122.32 109.259 -310.904 -186.662 -201.425 -162 277.64 GPRESSURE: 178120 50.6068 344.665 -171.008 -45.5079 -204.781 -150.312 -222.3 -158.016 241.978 PRESSAVG: 178120 -38.4496 166.001 53.8692 37.2867 -207.4 -21.88 -32.1515 -58.8821 165.49 GPRESSAVG: 178120 -37.2403 161.98 52.459 37.35 -207.906 -20.0605 -22.031 -55.4184 164.204 TIMING: 178120 CPU: 540.267, 0.00290554/step Wall: 540.267, 0.00290554/step, 0.259787 hours remaining, 205.988281 MB of memory in use. ENERGY: 178120 731.0847 2070.4471 1997.5789 108.5641 -205684.9907 17665.1673 107.0626 0.0000 34165.5675 -148839.5185 298.3764 -183005.0860 -148747.0296 299.6166 -4.0736 29.2680 556806.1652 -26.7866 -26.9806 PRESSURE: 178160 -352.697 61.5578 108.539 -0.970296 -294.059 -10.5487 77.0547 129.325 -271.882 GPRESSURE: 178160 -354.865 97.7244 120.604 -60.5347 -270.431 -15.3502 28.0587 108.517 -171.637 PRESSAVG: 178160 32.1255 171.399 6.21357 64.6772 -113.803 -140.248 -48.5401 -65.7489 57.6615 GPRESSAVG: 178160 29.8857 167.292 12.1674 62.8725 -113.474 -143.847 -53.7548 -59.5382 60.5821 TIMING: 178160 CPU: 540.384, 0.00292543/step Wall: 540.384, 0.00292543/step, 0.261534 hours remaining, 205.988281 MB of memory in use. ENERGY: 178160 767.1816 2083.7074 1969.3668 113.4695 -205631.8310 17453.0361 102.8487 0.0000 34376.2416 -148765.9794 300.2163 -183142.2210 -148668.5479 299.8152 -306.2124 -265.6445 556929.4531 -8.0055 -7.6688 PRESSURE: 178200 -156.46 108.359 -167.731 144.012 88.4358 -176.23 -141.076 10.3773 -413.015 GPRESSURE: 178200 -138.026 213.083 -116.57 145.685 128.334 -214.329 -117.615 71.0668 -356.927 PRESSAVG: 178200 -98.9838 -7.1367 13.7796 -21.5543 43.7465 -88.0605 6.34476 91.0587 -66.2605 GPRESSAVG: 178200 -103.82 -9.64908 15.7986 -17.5842 46.6692 -90.8944 5.22006 85.4283 -64.8096 TIMING: 178200 CPU: 540.5, 0.00289962/step Wall: 540.5, 0.00289962/step, 0.259194 hours remaining, 205.988281 MB of memory in use. ENERGY: 178200 715.3366 2066.9501 2002.6435 114.8210 -205564.2968 17477.2049 106.9520 0.0000 34327.8927 -148752.4961 299.7940 -183080.3888 -148656.1057 299.7830 -160.3464 -122.2062 556893.5069 -40.4992 -40.6533 PRESSURE: 178240 -252.562 -127.985 -138.512 -78.0397 -169.348 7.01212 -114.112 120.283 -189.409 GPRESSURE: 178240 -228.991 -169.411 -148.557 -93.7435 -128.125 -3.23532 -142.276 85.4685 -144.494 PRESSAVG: 178240 35.5726 -33.4191 -37.8127 29.8086 16.9566 -46.6815 -5.58586 96.5657 -78.687 GPRESSAVG: 178240 35.6192 -32.7495 -42.2972 26.3807 21.5899 -40.3966 -1.06617 91.6604 -82.3655 TIMING: 178240 CPU: 540.618, 0.00294097/step Wall: 540.618, 0.00294097/step, 0.262857 hours remaining, 205.988281 MB of memory in use. ENERGY: 178240 731.7823 2095.5417 1997.4716 110.1725 -205385.5655 17450.5759 106.8366 0.0000 34242.9230 -148650.2619 299.0520 -182893.1849 -148555.8738 300.1127 -203.7730 -167.2034 556692.5136 -8.7193 -8.3855 PRESSURE: 178280 -255.856 163.257 -69.856 182.108 -210.689 147.15 -61.0377 160.471 -366.027 GPRESSURE: 178280 -197.546 63.0648 -116.869 222.973 -164.859 190.049 -16.7632 198.964 -356.819 PRESSAVG: 178280 -122.548 -117.598 -59.9376 -83.3607 256.975 63.444 -39.2366 145.831 -196.912 GPRESSAVG: 178280 -117.981 -121.326 -49.2148 -75.3206 249.196 62.885 -61.801 146.764 -192.558 TIMING: 178280 CPU: 540.735, 0.00292504/step Wall: 540.735, 0.00292504/step, 0.261401 hours remaining, 205.988281 MB of memory in use. ENERGY: 178280 746.0466 2077.3238 1978.2067 111.6666 -205381.0705 17342.3703 105.9144 0.0000 34400.1913 -148619.3508 300.4254 -183019.5421 -148531.4911 300.3759 -277.5238 -239.7414 556403.7938 -20.8283 -20.4475 PRESSURE: 178320 -177.414 79.3352 33.8934 47.7438 -54.6542 2.6941 -13.3836 -97.652 -238.413 GPRESSURE: 178320 -167.532 68.1894 -27.5938 116.566 47.8669 8.94804 8.00104 -81.4117 -247.292 PRESSAVG: 178320 82.2232 77.2768 1.09271 72.2749 -107.43 231.963 -13.9095 164.484 -33.8991 GPRESSAVG: 178320 86.8676 79.9826 -11.2679 72.3335 -105.255 229.354 4.18795 165.226 -40.0672 TIMING: 178320 CPU: 540.851, 0.00290003/step Wall: 540.851, 0.00290003/step, 0.259134 hours remaining, 205.988281 MB of memory in use. ENERGY: 178320 724.5298 2090.3063 1993.8941 117.1619 -205416.3918 17470.2864 116.6923 0.0000 34195.2523 -148708.2686 298.6356 -182903.5209 -148615.5898 300.4300 -156.8273 -122.3190 556470.8503 -19.7020 -19.4850 PRESSURE: 178360 51.6269 152.193 -97.2706 73.1899 -28.9001 243.573 -194.173 178.525 -28.2538 GPRESSURE: 178360 73.619 131.972 -68.1429 8.86477 3.73386 166.113 -223.395 237.92 21.609 PRESSAVG: 178360 80.9312 81.3821 27.115 20.4075 43.6226 99.813 -39.7247 19.2865 8.27039 GPRESSAVG: 178360 80.3907 81.0689 33.5606 15.4477 46.3851 104.546 -43.0552 20.5553 6.17188 TIMING: 178360 CPU: 540.968, 0.00291687/step Wall: 540.968, 0.00291687/step, 0.260606 hours remaining, 205.988281 MB of memory in use. ENERGY: 178360 726.6441 2071.9751 1987.2332 133.8791 -205628.1134 17708.1888 115.0722 0.0000 34189.7180 -148695.4030 298.5873 -182885.1210 -148597.6470 299.4625 -1.8423 32.9873 555914.4183 44.2747 44.3159 PRESSURE: 178400 0.0996073 121.795 156.832 1.54167 95.356 6.37269 66.9168 10.9427 77.096 GPRESSURE: 178400 39.3813 176.014 161.216 -28.3605 132.106 11.6941 45.2215 -3.86856 98.9509 PRESSAVG: 178400 89.7445 124.766 152.567 16.6682 -55.7717 -37.3553 52.4909 -69.3587 44.5195 GPRESSAVG: 178400 86.5215 120.792 155.208 18.3087 -57.2147 -45.0297 57.5952 -73.0684 47.9544 TIMING: 178400 CPU: 541.084, 0.00291593/step Wall: 541.084, 0.00291593/step, 0.26049 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 178400 726.3453 2065.7586 1992.4343 114.8684 -206023.9457 17837.5472 109.1511 0.0000 34467.9583 -148709.8824 301.0173 -183177.8407 -148610.6202 299.9159 57.5172 90.1462 555747.1476 26.1641 25.7537 PRESSURE: 178440 -58.932 137.99 39.1542 46.953 -92.601 -30.9328 -0.868486 28.1121 -373.779 GPRESSURE: 178440 -47.4369 124.566 67.0627 117.245 -53.3729 43.7058 -51.8546 -73.9718 -325.709 PRESSAVG: 178440 55.8966 140.689 72.3908 32.8134 43.3608 -39.2046 0.723276 2.43014 -55.3246 GPRESSAVG: 178440 62.1791 155.641 64.3324 27.0311 38.4078 -33.9583 -4.85672 3.77957 -56.4575 TIMING: 178440 CPU: 541.201, 0.00291938/step Wall: 541.201, 0.00291938/step, 0.260766 hours remaining, 205.988281 MB of memory in use. ENERGY: 178440 784.6014 2058.0764 1964.3529 106.2845 -205800.8641 17503.4426 106.9704 0.0000 34516.1656 -148760.9703 301.4383 -183277.1360 -148658.6289 300.4228 -175.1041 -142.1728 556262.7224 14.6442 14.7098 PRESSURE: 178480 41.5276 -61.0946 -96.64 -124.745 152.623 -85.7212 -76.8764 -39.0383 71.6096 GPRESSURE: 178480 80.7065 -48.083 -140.992 -55.6542 186.7 -87.4131 -27.2139 -31.146 106.365 PRESSAVG: 178480 72.2672 47.4106 -17.9446 -17.9812 0.284239 -187.03 -27.2215 -130.013 -111.019 GPRESSAVG: 178480 65.5808 35.0476 -12.339 -17.1935 5.1594 -199.658 -23.2769 -130.297 -109.681 TIMING: 178480 CPU: 541.317, 0.00289241/step Wall: 541.317, 0.00289241/step, 0.258324 hours remaining, 205.988281 MB of memory in use. ENERGY: 178480 721.4401 2071.9747 1973.2687 126.0935 -205921.8887 17878.8106 115.4943 0.0000 34234.8263 -148799.9804 298.9813 -183034.8067 -148706.7367 299.3155 88.5869 124.5905 556272.1194 -12.8226 -12.9801 PRESSURE: 178520 29.5246 13.4113 -209.163 -49.2018 171.206 162.474 -171.094 125.075 263.27 GPRESSURE: 178520 62.7569 -6.43058 -231.834 0.287494 161.925 140.771 -74.3131 81.9874 336.403 PRESSAVG: 178520 -89.2276 -16.1862 -142.108 -84.5201 154.335 42.9437 -106.853 54.5862 24.8112 GPRESSAVG: 178520 -88.6264 -11.9346 -147.908 -80.5556 155.606 50.0728 -101.537 55.6704 22.1082 TIMING: 178520 CPU: 541.434, 0.00291902/step Wall: 541.434, 0.00291903/step, 0.260669 hours remaining, 205.988281 MB of memory in use. ENERGY: 178520 710.0239 2137.1823 1985.6883 123.8932 -206314.0707 17881.3496 119.6029 0.0000 34453.5310 -148902.7995 300.8913 -183356.3305 -148804.0482 299.7872 154.6668 187.0282 556214.8472 29.9728 29.6960 PRESSURE: 178560 93.9041 80.2158 -158.651 61.1132 109.421 -59.6493 -15.2318 -130.386 79.6737 GPRESSURE: 178560 122.125 5.82847 -142.481 57.7406 163.515 -77.7831 -31.7869 -196.759 92.6055 PRESSAVG: 178560 -23.1279 124.17 -141.423 85.9886 -40.0211 -49.9246 -66.1831 -128.022 20.9171 GPRESSAVG: 178560 -21.5434 127.772 -145.65 88.205 -48.0341 -51.3374 -64.6393 -123.447 26.9626 TIMING: 178560 CPU: 541.549, 0.00289253/step Wall: 541.549, 0.00289253/step, 0.258271 hours remaining, 205.988281 MB of memory in use. ENERGY: 178560 779.0764 2093.4008 1980.0827 133.0478 -206279.9418 17836.3411 110.7694 0.0000 34471.6012 -148875.6225 301.0491 -183347.2237 -148776.3794 300.5491 94.3329 126.0817 556497.6694 -14.0773 -14.2050 PRESSURE: 178600 -164.513 55.5551 -11.515 49.2085 -3.27868 -20.6151 159.027 -11.7205 76.4349 GPRESSURE: 178600 -125.744 73.1694 -85.8888 51.8803 80.0825 -19.0745 196.198 -1.66824 47.8085 PRESSAVG: 178600 -9.26151 14.8886 -178.402 2.00053 -29.3744 44.8142 -9.7074 24.9753 121.503 GPRESSAVG: 178600 -13.7581 12.0346 -175.02 5.87662 -21.1793 47.649 -15.8259 27.2454 118.579 TIMING: 178600 CPU: 541.665, 0.00289245/step Wall: 541.665, 0.00289245/step, 0.258232 hours remaining, 205.988281 MB of memory in use. ENERGY: 178600 748.5350 2117.7411 1982.4031 112.9195 -206012.5698 17698.5453 119.1759 0.0000 34281.5391 -148951.7107 299.3892 -183233.2498 -148854.4064 300.2457 -30.4523 0.7157 558133.9751 27.6225 27.8804 PRESSURE: 178640 -77.9854 163.665 30.2183 147.454 -286.715 -167.694 113.643 -36.1988 -23.9088 GPRESSURE: 178640 53.5248 23.4616 28.1528 269.161 -252.742 -124.699 116.502 -122.533 -83.8161 PRESSAVG: 178640 13.033 -0.758231 -76.7077 -17.9729 -9.48259 -114.554 45.1222 -50.1258 -41.5301 GPRESSAVG: 178640 18.0955 -1.49036 -80.5446 -20.62 -18.0104 -111.919 55.109 -55.1251 -38.2813 TIMING: 178640 CPU: 541.781, 0.00288638/step Wall: 541.781, 0.00288638/step, 0.257657 hours remaining, 205.988281 MB of memory in use. ENERGY: 178640 728.6556 2025.3859 1962.5633 120.0991 -205914.3649 17712.1078 111.7103 0.0000 34280.9964 -148972.8465 299.3845 -183253.8429 -148876.4145 298.8377 -129.5365 -94.3443 557391.1096 -12.6599 -12.7320 PRESSURE: 178680 168.089 -36.9502 33.1556 -67.8016 72.3254 -293.142 77.884 -127.272 -156.826 GPRESSURE: 178680 116.004 -98.5628 60.478 83.2988 116.63 -355.615 101.978 -170.861 -42.5224 PRESSAVG: 178680 42.9418 102.211 70.0393 83.6993 -57.1514 -197.133 127.557 -37.9225 97.3529 GPRESSAVG: 178680 44.2544 113.324 82.6198 76.5107 -55.1471 -196.464 117.211 -34.5336 93.2959 TIMING: 178680 CPU: 541.899, 0.00296536/step Wall: 541.899, 0.00296536/step, 0.264675 hours remaining, 205.988281 MB of memory in use. ENERGY: 178680 716.0383 2066.3348 1995.3609 121.3996 -206174.2549 17895.5719 114.1989 0.0000 34247.6700 -149017.6805 299.0934 -183265.3505 -148922.1848 298.3389 27.8626 63.3705 557046.4125 27.7144 27.4677 PRESSURE: 178720 -110.085 210.84 -104.796 213.348 -16.5492 193.075 -102.446 304.652 -335.942 GPRESSURE: 178720 -82.1163 124.069 -68.4912 217.014 -4.65656 180.979 -77.4303 240.738 -269.932 PRESSAVG: 178720 25.8434 -7.24024 5.90525 -15.2822 -0.121212 -0.948682 29.2885 142.775 -125.197 GPRESSAVG: 178720 23.043 -24.0751 7.14753 -10.9533 3.47661 8.61714 31.9493 133.012 -125.598 TIMING: 178720 CPU: 542.017, 0.00295085/step Wall: 542.017, 0.00295085/step, 0.263347 hours remaining, 205.988281 MB of memory in use. ENERGY: 178720 747.5497 2037.3490 1957.4906 117.5189 -205841.2511 17675.6964 118.3024 0.0000 34189.4591 -148997.8851 298.5851 -183187.3442 -148902.0751 298.2184 -154.1920 -118.9016 557541.1065 -33.1582 -33.0261 PRESSURE: 178760 -72.0703 -24.8609 108.282 -60.6241 -4.74933 -84.9598 130.166 -21.756 -144.16 GPRESSURE: 178760 -59.1375 -54.6742 159.188 91.9784 34.1986 -37.6035 67.0188 -1.7222 -97.0229 PRESSAVG: 178760 23.4851 133.107 53.717 127.029 55.3662 51.9575 67.1082 138.798 -65.0531 GPRESSAVG: 178760 23.7661 141.794 44.2352 131.563 57.5502 40.8739 67.8713 146.872 -68.6158 TIMING: 178760 CPU: 542.132, 0.00288183/step Wall: 542.132, 0.00288183/step, 0.257155 hours remaining, 205.988281 MB of memory in use. ENERGY: 178760 742.9865 2016.1272 1977.4058 97.8075 -206049.3531 17791.3560 118.9512 0.0000 34228.9820 -149075.7369 298.9302 -183304.7189 -148982.4136 299.1370 -73.6600 -40.6539 557474.8274 4.5994 4.2335 PRESSURE: 178800 83.9328 -27.8886 -188.913 -61.1592 -101.2 116.499 -125.315 86.3934 -317.576 GPRESSURE: 178800 104.086 -33.4283 -210.948 -78.7208 -69.6351 129.856 -124.067 74.842 -261.515 PRESSAVG: 178800 48.053 65.3611 -45.3623 25.5036 101.04 79.617 -3.45424 89.9179 -239.648 GPRESSAVG: 178800 42.1715 60.7164 -42.6995 19.1453 100.427 89.4932 -2.03992 90.3492 -234.028 TIMING: 178800 CPU: 542.248, 0.00289106/step Wall: 542.248, 0.00289106/step, 0.257947 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 178800 772.6828 1987.4622 1996.8844 111.0034 -206373.2222 17965.0737 126.5536 0.0000 34325.9855 -149087.5765 299.7774 -183413.5620 -148992.7575 298.4076 -111.6146 -75.6879 557774.9081 -30.1847 -30.4765 PRESSURE: 178840 -77.2571 -54.0098 -137.985 -151.585 193.365 172.089 -65.2413 124.873 -129.341 GPRESSURE: 178840 -0.692358 -64.4003 -77.1708 -137.094 206.041 129.45 -38.2543 123.879 -104.881 PRESSAVG: 178840 11.5324 -21.323 -113.689 -77.2884 50.568 71.9709 -40.6672 22.8801 -11.7549 GPRESSAVG: 178840 22.7227 -25.236 -118.273 -78.4193 45.5999 62.8972 -35.9936 19.3159 -17.0822 TIMING: 178840 CPU: 542.366, 0.00295897/step Wall: 542.366, 0.00295897/step, 0.263973 hours remaining, 205.988281 MB of memory in use. ENERGY: 178840 704.5280 2052.0086 1981.5658 119.4651 -206064.6267 17820.0805 117.7188 0.0000 34221.7986 -149047.4613 298.8675 -183269.2599 -148953.2783 299.1500 -4.4111 33.4893 558137.7486 16.7818 17.0802 PRESSURE: 178880 -336.916 88.3889 168.269 -13.2846 -68.8484 -215.084 233.786 -108.572 28.9378 GPRESSURE: 178880 -332.618 123.043 251.067 42.6218 -23.6062 -263.473 139.654 -181.086 84.5094 PRESSAVG: 178880 -67.2547 69.3303 23.9137 -49.9803 68.7484 -123.035 93.8481 -78.8915 46.2702 GPRESSAVG: 178880 -69.3029 71.5881 29.2469 -49.4269 69.3689 -124.796 78.0631 -80.1485 47.3652 TIMING: 178880 CPU: 542.483, 0.0029049/step Wall: 542.483, 0.0029049/step, 0.259117 hours remaining, 205.988281 MB of memory in use. ENERGY: 178880 717.2222 2034.4539 1984.8992 125.7280 -205761.5598 17540.0632 116.6845 0.0000 34183.0385 -149059.4703 298.5290 -183242.5088 -148960.4839 298.3740 -125.6088 -90.5715 557397.3291 15.9213 15.8104 PRESSURE: 178920 -400.655 92.3497 -154.735 39.929 -165.179 -250.639 -166.734 -156.438 181.734 GPRESSURE: 178920 -366.172 97.8792 -171.582 -23.1755 -71.2961 -289.621 -124.949 -119.17 156.002 PRESSAVG: 178920 -198.832 122.522 -8.99136 47.6059 -115.841 -225.925 13.2328 -111.167 209.014 GPRESSAVG: 178920 -205.07 124.327 -12.4403 47.4815 -115.892 -218.776 24.4913 -111.677 215.867 TIMING: 178920 CPU: 542.6, 0.00293704/step Wall: 542.6, 0.00293704/step, 0.261952 hours remaining, 205.988281 MB of memory in use. ENERGY: 178920 693.0947 2039.9732 1942.2468 133.3514 -205823.0314 17537.4375 120.0520 0.0000 34326.8019 -149030.0739 299.7845 -183356.8757 -148934.5899 298.7259 -128.0336 -93.8221 558271.0325 -35.2199 -35.0318 PRESSURE: 178960 -113.011 -202.847 219.704 -199.065 -197.054 -227.476 147.368 -119.778 342.232 GPRESSURE: 178960 -62.5726 -215.655 234.669 -140.246 -175.056 -207.423 85.7581 -57.1561 363.746 PRESSAVG: 178960 -28.2011 -37.3671 43.435 -58.4041 -119.453 -142.983 8.42504 -57.3447 158.405 GPRESSAVG: 178960 -24.2685 -38.4921 46.0763 -47.4389 -117.293 -146.985 -1.39207 -53.2595 152.701 TIMING: 178960 CPU: 542.719, 0.0029656/step Wall: 542.719, 0.0029656/step, 0.264465 hours remaining, 205.988281 MB of memory in use. ENERGY: 178960 710.5720 2092.8078 1963.4382 114.2402 -206070.9355 17795.9666 123.7148 0.0000 34273.0393 -148997.1567 299.3150 -183270.1960 -148899.9293 298.9685 10.7223 42.0391 557942.9656 3.5837 3.7134 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 179000 WRITING COORDINATES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 179000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 179000 -268.267 -97.4688 57.4911 -79.4159 -313.5 -108.739 -38.4436 -16.1229 -332.541 GPRESSURE: 179000 -193.577 -42.3205 135.919 -89.221 -310.006 -178.932 -68.8467 35.7319 -305.258 PRESSAVG: 179000 -43.9915 -130.955 46.7955 -109.077 -19.1502 -163.1 -53.4238 -40.7397 100.808 GPRESSAVG: 179000 -43.6952 -132.745 43.0979 -100.493 -23.1575 -164.517 -38.4938 -38.6292 104.781 TIMING: 179000 CPU: 542.882, 0.0040803/step Wall: 542.882, 0.0040803/step, 0.363827 hours remaining, 205.988281 MB of memory in use. ENERGY: 179000 751.7591 2050.8493 1975.2440 125.5564 -205568.5495 17448.4950 123.4002 0.0000 34148.8762 -148944.3692 298.2306 -183093.2455 -148846.0069 298.7158 -304.7692 -269.6137 559205.8161 12.5553 12.6429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 179000 PRESSURE: 179040 -173.706 -29.7616 172.098 -2.55974 84.4786 -94.3537 88.2333 -28.615 29.3558 GPRESSURE: 179040 -102.52 -34.9474 227.778 47.4229 65.9782 -79.4884 60.5714 45.7048 73.9541 PRESSAVG: 179040 -66.7053 -45.0943 57.822 -13.6578 -60.6157 -137.217 -25.0402 -67.9801 143.526 GPRESSAVG: 179040 -67.1882 -38.7792 67.5973 -22.522 -55.0879 -138.428 -21.831 -64.299 139.093 TIMING: 179040 CPU: 543.001, 0.00297153/step Wall: 543.001, 0.00297153/step, 0.264929 hours remaining, 205.988281 MB of memory in use. ENERGY: 179040 711.7871 2026.6990 1971.2977 137.2656 -205751.8709 17611.7964 115.3589 0.0000 34175.6312 -149002.0350 298.4643 -183177.6662 -148908.0914 299.2765 -19.9573 12.4709 558132.7396 5.4018 5.6056 PRESSURE: 179080 -145.057 -105.115 -101.75 -153.243 -70.1655 -74.7605 -86.0363 -22.4942 16.6935 GPRESSURE: 179080 -122.444 -38.5676 -42.5378 -203.233 -12.9811 -65.2487 -53.8815 27.795 41.7805 PRESSAVG: 179080 -211.58 -77.7502 102.69 -82.0311 49.2555 -18.4287 66.1422 44.9785 198.738 GPRESSAVG: 179080 -211.931 -78.5772 107.106 -82.1941 43.3278 -19.6451 55.4334 39.1845 204.509 TIMING: 179080 CPU: 543.118, 0.00291954/step Wall: 543.118, 0.00291954/step, 0.260261 hours remaining, 205.988281 MB of memory in use. ENERGY: 179080 778.7769 2041.7557 1980.9054 103.3903 -206021.0755 17812.4629 126.2514 0.0000 34188.6365 -148988.8966 298.5779 -183177.5330 -148895.1673 298.5872 -66.1763 -31.2148 557268.1919 12.1379 11.9686 PRESSURE: 179120 9.51273 60.6377 -54.825 -53.9581 326.699 -53.3057 11.151 -59.9258 75.3691 GPRESSURE: 179120 112.05 69.0506 -68.0692 -70.4951 310.862 -26.4539 18.7634 -37.3219 102.823 PRESSAVG: 179120 -3.56926 14.2573 0.628729 -68.1582 33.9681 14.058 43.5253 26.5584 41.098 GPRESSAVG: 179120 -3.9565 11.9052 -8.03099 -82.548 38.777 17.376 45.4002 31.7888 37.4118 TIMING: 179120 CPU: 543.235, 0.00294678/step Wall: 543.235, 0.00294678/step, 0.262656 hours remaining, 205.988281 MB of memory in use. ENERGY: 179120 751.8431 1984.4232 1978.9812 116.1723 -206222.6732 18152.4896 114.8354 0.0000 34116.8048 -149007.1236 297.9505 -183123.9284 -148912.9449 298.0395 137.1937 175.2450 557440.1441 23.8323 24.0774 PRESSURE: 179160 5.45357 -53.8667 -251.513 -167.768 -241.72 -24.8377 -195.479 -22.0107 -17.6341 GPRESSURE: 179160 9.2534 -53.0862 -172.728 -181.926 -144.077 -17.2134 -108.094 -11.7125 -15.5686 PRESSAVG: 179160 -61.7521 88.467 -80.0581 -32.5718 -1.17803 -59.2404 -8.13707 -53.9333 17.0245 GPRESSAVG: 179160 -63.694 95.1007 -96.16 -29.9942 -0.724948 -57.6255 0.397744 -73.2352 19.4234 TIMING: 179160 CPU: 543.353, 0.00293297/step Wall: 543.353, 0.00293297/step, 0.261393 hours remaining, 205.988281 MB of memory in use. ENERGY: 179160 735.7518 2049.6650 1987.1715 126.3620 -206058.6760 17796.3175 114.3931 0.0000 34255.3944 -148993.6207 299.1609 -183249.0151 -148902.1031 298.4967 -84.6333 -50.1307 558492.4418 -15.3019 -14.9985 PRESSURE: 179200 116.809 159.98 6.26447 63.799 -33.747 50.3878 44.346 39.7638 134.908 GPRESSURE: 179200 179.865 213.689 -74.5176 83.1467 5.11777 91.6002 -1.10324 28.7151 139.29 PRESSAVG: 179200 12.3518 76.3003 -84.8468 -31.4224 -23.0984 -13.8099 -26.529 -29.7452 126.313 GPRESSAVG: 179200 17.4563 68.3378 -79.6173 -26.7147 -23.9269 -12.4531 -35.9776 -21.165 123.6 TIMING: 179200 CPU: 543.47, 0.00291989/step Wall: 543.47, 0.00291989/step, 0.260195 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 179200 750.9239 2039.1045 1969.9407 129.6185 -206318.1496 18064.6059 115.6251 0.0000 34290.5714 -148957.7596 299.4681 -183248.3310 -148873.7150 299.3205 72.6567 108.0909 557454.1110 38.5221 39.0432 PRESSURE: 179240 -46.926 -182.106 52.8157 -240.648 -6.85461 61.5467 -55.1159 137.684 51.1004 GPRESSURE: 179240 21.5662 -246.552 52.3398 -229.704 70.1182 5.82031 -7.76723 157.605 23.2941 PRESSAVG: 179240 43.221 11.7455 -42.5085 -57.384 -49.5682 -89.8964 -72.6309 -64.2292 41.5277 GPRESSAVG: 179240 40.5413 17.5171 -36.9505 -60.2408 -49.1873 -93.8311 -74.7621 -58.0292 44.1408 TIMING: 179240 CPU: 543.587, 0.00292464/step Wall: 543.587, 0.00292464/step, 0.260585 hours remaining, 205.988281 MB of memory in use. ENERGY: 179240 728.1376 2094.5821 1977.7380 114.2899 -206235.1767 17905.3204 116.4841 0.0000 34348.8378 -148949.7869 299.9769 -183298.6247 -148856.3871 299.0363 -0.8934 38.3262 557790.4501 11.7268 11.8316 PRESSURE: 179280 295.467 74.5003 274.948 39.1988 243.937 18.0957 123.453 142.867 103.193 GPRESSURE: 179280 310.619 102.767 361.263 -4.48182 260.684 55.2393 26.9707 110.761 170.861 PRESSAVG: 179280 19.2722 40.0041 182.39 -7.50103 70.2976 -42.3208 48.9828 61.5806 89.4054 GPRESSAVG: 179280 20.5558 39.3769 178.448 -0.236308 69.8517 -34.2323 50.3338 60.6693 88.1439 TIMING: 179280 CPU: 543.703, 0.00292275/step Wall: 543.703, 0.00292275/step, 0.260385 hours remaining, 205.988281 MB of memory in use. ENERGY: 179280 717.8865 2047.3939 1985.8015 106.8912 -206477.9178 18183.5349 115.7127 0.0000 34369.8851 -148950.8120 300.1608 -183320.6971 -148859.6237 299.5401 214.1989 247.3879 557817.0553 59.6584 59.5171 PRESSURE: 179320 192.486 71.4561 284.922 39.2509 107.212 -81.3428 31.4705 43.3887 216.941 GPRESSURE: 179320 250.091 78.689 300.968 26.1595 130.581 -146.59 5.8125 -18.443 234.256 PRESSAVG: 179320 77.237 110.57 201.401 64.9849 0.353403 -87.6483 1.61267 45.9263 -137.179 GPRESSAVG: 179320 78.9782 96.4377 211.525 66.9165 -1.40298 -89.3926 5.99437 49.3389 -136.947 TIMING: 179320 CPU: 543.82, 0.0029079/step Wall: 543.82, 0.00290791/step, 0.25903 hours remaining, 205.988281 MB of memory in use. ENERGY: 179320 716.6900 2091.5207 1977.1401 103.9723 -206566.3538 18372.9118 121.6605 0.0000 34207.1666 -148975.2916 298.7397 -183182.4583 -148884.0543 298.3994 172.2131 204.9760 558029.8044 -19.8630 -19.7905 PRESSURE: 179360 -326.155 -46.2802 26.4434 -44.3444 174.109 -42.6736 -114.836 52.0753 -53.7905 GPRESSURE: 179360 -256.549 -127.178 71.8023 -12.0701 217.023 -20.8185 -78.9681 20.9162 -53.3871 PRESSAVG: 179360 -86.7053 0.148452 75.1893 -5.90546 87.5925 -86.2193 -136.239 25.7211 32.3704 GPRESSAVG: 179360 -88.0635 2.31449 72.3504 -5.83923 89.6392 -89.357 -141.445 22.6291 31.6974 TIMING: 179360 CPU: 543.936, 0.00291041/step Wall: 543.936, 0.00291041/step, 0.25922 hours remaining, 205.988281 MB of memory in use. ENERGY: 179360 710.2009 2106.8094 1954.3292 103.6389 -205991.4106 17646.1935 120.2227 0.0000 34427.6601 -148922.3559 300.6653 -183350.0160 -148827.8944 298.9112 -68.6121 -30.9710 559347.7693 11.0859 11.0910 PRESSURE: 179400 -293.707 26.0425 -125.381 26.7542 61.2987 -103.186 -160.573 -7.77359 -138.345 GPRESSURE: 179400 -198.986 45.2863 -98.2262 99.9831 39.8765 -81.5731 -167.762 -27.7619 -125.035 PRESSAVG: 179400 -69.1259 103.417 107.677 105.896 218.823 -17.5478 14.1566 90.7404 -97.0465 GPRESSAVG: 179400 -72.6907 101.855 108.792 107.619 218.347 -26.0509 14.1128 93.3326 -94.5192 TIMING: 179400 CPU: 544.054, 0.0029373/step Wall: 544.054, 0.0029373/step, 0.261583 hours remaining, 205.988281 MB of memory in use. ENERGY: 179400 779.4425 2070.7246 1979.5797 113.7914 -205946.4811 17859.1169 121.6158 0.0000 34108.7372 -148913.4731 297.8801 -183022.2103 -148821.9423 299.8981 -123.5842 -94.7147 559459.7079 17.5502 17.0458 PRESSURE: 179440 -95.4756 183.599 -129.76 194.553 -189.18 -159.974 -21.4007 -130.809 -196.426 GPRESSURE: 179440 -87.6339 188.074 -109.857 200.216 -149.393 -155.653 -50.6888 -117.534 -149.634 PRESSAVG: 179440 -84.4489 9.90921 -67.4727 11.186 7.52489 -136.524 -16.549 -76.5666 -2.48294 GPRESSAVG: 179440 -81.971 13.8998 -61.6669 14.3164 3.67694 -131.881 -15.3157 -83.7597 -2.29975 TIMING: 179440 CPU: 544.17, 0.00291944/step Wall: 544.17, 0.00291943/step, 0.259959 hours remaining, 205.988281 MB of memory in use. ENERGY: 179440 744.7529 2069.8932 1980.9033 115.4709 -206014.6734 17715.1647 121.2109 0.0000 34376.7383 -148890.5393 300.2206 -183267.2776 -148789.4657 299.2219 -160.3606 -128.8870 558764.1396 -26.4690 -26.8646 PRESSURE: 179480 103.439 -147.425 -149.49 -105.863 -137.212 -22.9018 -13.7747 -125.089 222.107 GPRESSURE: 179480 184.09 -122.367 -99.2249 -29.9642 -99.203 8.09906 -67.7802 -151.54 201.693 PRESSAVG: 179480 124.055 -11.231 -139.729 25.139 -55.8737 -74.3736 -9.6167 -108.753 -85.8111 GPRESSAVG: 179480 126.578 -2.90328 -143.153 13.2785 -58.2671 -72.6671 -15.5373 -113.051 -85.1486 TIMING: 179480 CPU: 544.287, 0.00292362/step Wall: 544.287, 0.00292362/step, 0.2603 hours remaining, 205.988281 MB of memory in use. ENERGY: 179480 712.2447 2064.8657 1984.9996 139.1537 -206258.5046 18006.5608 120.9577 0.0000 34414.5410 -148815.1813 300.5507 -183229.7223 -148712.3056 300.6392 62.7779 95.5266 558423.7238 -5.8767 -5.6125 PRESSURE: 179520 36.1539 -70.7087 -96.6266 -47.6963 90.4077 59.0138 -1.89017 -122.754 -242.522 GPRESSURE: 179520 81.4203 -45.7612 0.739262 -79.6494 72.2678 139.796 -42.7575 -138.026 -163.692 PRESSAVG: 179520 66.4109 -10.7719 -37.1414 22.2404 -82.9088 128.734 71.4091 -10.3416 -75.3407 GPRESSAVG: 179520 64.6144 -19.6291 -45.8056 27.0431 -77.7453 120.32 80.4727 5.09942 -78.13 TIMING: 179520 CPU: 544.404, 0.0029044/step Wall: 544.404, 0.0029044/step, 0.258556 hours remaining, 205.988281 MB of memory in use. ENERGY: 179520 720.3556 2078.0618 1991.3611 135.4617 -205939.8071 17832.7044 121.9124 0.0000 34179.8396 -148880.1105 298.5010 -183059.9501 -148785.3601 299.7157 -38.6535 -3.3346 558320.0348 -30.6129 -30.4203 PRESSURE: 179560 296.116 1.89276 -175.591 11.4818 128.201 179.642 -114.225 -32.6214 34.8313 GPRESSURE: 179560 352.148 -56.9167 -161.491 65.4167 181.958 133.976 -74.3646 -29.9964 27.1459 PRESSAVG: 179560 -61.229 -20.4165 -177.85 -7.11797 28.1408 49.3262 -100.457 -162.491 -21.4327 GPRESSAVG: 179560 -62.5778 -21.255 -175.39 1.46204 30.7481 47.4707 -99.3081 -166.932 -22.5338 TIMING: 179560 CPU: 544.521, 0.00293043/step Wall: 544.521, 0.00293043/step, 0.260841 hours remaining, 205.988281 MB of memory in use. ENERGY: 179560 701.7064 2129.7393 1990.9664 116.4967 -206070.5929 17930.8457 114.7447 0.0000 34191.3159 -148894.7779 298.6013 -183086.0938 -148798.1995 299.8532 153.0495 187.0838 556596.5063 -18.1737 -18.1212 PRESSURE: 179600 -86.2293 -11.9994 48.2067 16.4684 208.411 251.596 67.8688 137.058 142.485 GPRESSURE: 179600 -52.2922 52.6773 -6.80314 -35.6544 220.683 198.481 104.936 149.631 206.547 PRESSAVG: 179600 15.6002 -13.5615 30.2521 15.6153 237.293 141.465 80.0927 -28.3827 -78.0402 GPRESSAVG: 179600 13.3236 -8.93147 39.8611 6.16274 240.561 138.676 76.705 -19.5647 -79.7605 TIMING: 179600 CPU: 544.637, 0.0028963/step Wall: 544.637, 0.00289631/step, 0.257771 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 179600 714.5316 2102.9020 1980.3022 118.7906 -206117.2580 17872.5412 106.5744 0.0000 34314.8928 -148906.7232 299.6805 -183221.6161 -148812.8266 300.4615 88.2223 124.9794 556907.9254 58.2842 58.0414 PRESSURE: 179640 -119.111 49.1373 13.459 44.5262 143.632 87.2873 21.1994 41.7199 -186.695 GPRESSURE: 179640 -20.3449 130.557 30.5356 31.3952 121.422 121.451 8.071 3.66927 -164.038 PRESSAVG: 179640 -15.934 11.3279 -98.0713 15.7129 -0.049728 146.892 -98.6151 70.3249 -22.1731 GPRESSAVG: 179640 -16.7696 9.73517 -103.492 18.9604 0.212702 154.623 -93.0765 61.5992 -21.2928 TIMING: 179640 CPU: 544.752, 0.00288131/step Wall: 544.752, 0.00288131/step, 0.256404 hours remaining, 205.988281 MB of memory in use. ENERGY: 179640 742.5813 2080.3762 1975.8226 113.3679 -206067.6047 17711.6991 112.5476 0.0000 34371.8206 -148959.3894 300.1777 -183331.2100 -148861.7231 300.2111 -54.0580 -20.9870 557609.8922 -12.7189 -12.6166 PRESSURE: 179680 -46.3524 -24.1959 84.3655 -9.65678 -56.5859 -98.7833 96.3286 -150.363 -98.2381 GPRESSURE: 179680 18.4105 2.46156 78.5553 21.4393 -28.4984 -113.732 115.649 -197.195 -86.2191 PRESSAVG: 179680 45.2341 57.0464 23.7916 57.973 25.7835 26.5775 30.1675 -15.2419 -40.7196 GPRESSAVG: 179680 44.6517 51.681 20.1288 57.75 20.096 29.1182 24.8553 -22.6228 -36.6431 TIMING: 179680 CPU: 544.867, 0.00286618/step Wall: 544.867, 0.00286619/step, 0.255027 hours remaining, 205.988281 MB of memory in use. ENERGY: 179680 735.7785 2110.2892 1966.5588 115.3120 -205922.4247 17731.1100 113.3881 0.0000 34294.5703 -148855.4176 299.5030 -183149.9879 -148759.5221 299.8869 -67.0588 -32.1024 558004.1264 10.0993 9.3682 PRESSURE: 179720 118.386 -93.1469 -30.8409 -50.9457 -32.5921 96.28 -55.5568 50.3139 -100.87 GPRESSURE: 179720 182.428 -89.9664 -39.7371 -61.7631 35.6361 8.82748 -49.0246 81.4064 -145.186 PRESSAVG: 179720 213.914 -137.524 -25.6149 -117.284 -3.42205 10.804 -45.7006 -32.8596 -141.077 GPRESSAVG: 179720 220.578 -135.718 -28.3549 -118.781 -7.55615 8.10099 -44.6317 -25.8563 -143.493 TIMING: 179720 CPU: 544.981, 0.00287237/step Wall: 544.981, 0.00287237/step, 0.255545 hours remaining, 205.988281 MB of memory in use. ENERGY: 179720 730.7189 2050.9944 1965.8348 106.8568 -206167.3478 17977.1720 109.9486 0.0000 34386.2454 -148839.5769 300.3036 -183225.8224 -148741.6655 299.1477 -5.0253 24.2930 558153.3645 23.1386 23.1762 PRESSURE: 179760 -38.2452 -141.431 -69.4909 -115.933 -167.02 14.9672 -101.332 -41.5993 -232.574 GPRESSURE: 179760 2.93665 -112.531 -35.0841 -86.0278 -80.8357 -8.14898 -91.1376 -63.8 -257.77 PRESSAVG: 179760 56.5581 -111.32 59.6577 -61.9975 -57.518 102.508 38.1895 51.8104 -68.7177 GPRESSAVG: 179760 48.7172 -104.681 72.3788 -60.3987 -48.7114 115.099 35.0137 48.4941 -70.5639 TIMING: 179760 CPU: 545.098, 0.00290371/step Wall: 545.098, 0.00290371/step, 0.258301 hours remaining, 205.988281 MB of memory in use. ENERGY: 179760 722.1248 2129.9303 1987.2724 107.9738 -205974.4912 17721.4042 113.7048 0.0000 34416.9519 -148775.1290 300.5718 -183192.0809 -148675.6014 300.4842 -145.9463 -111.8897 558287.4260 -23.2259 -23.5194 PRESSURE: 179800 32.6535 -82.2301 -56.5596 -72.666 9.14138 131.81 -72.0096 60.6309 42.5433 GPRESSURE: 179800 96.5728 -21.099 -35.0324 -56.134 35.759 198.204 -88.3652 -23.1224 49.1278 PRESSAVG: 179800 -41.4803 -31.1198 -66.412 -16.9376 -120.489 120.041 -90.6462 48.0498 100.707 GPRESSAVG: 179800 -40.197 -27.7345 -66.6297 -21.2543 -121.912 104.667 -91.3976 51.9368 101.62 TIMING: 179800 CPU: 545.216, 0.00295987/step Wall: 545.216, 0.00295987/step, 0.263264 hours remaining, 205.988281 MB of memory in use. ENERGY: 179800 701.5882 2050.4199 1973.5441 120.0456 -205853.6955 17759.5002 105.6265 0.0000 34401.7170 -148741.2539 300.4388 -183142.9709 -148645.8939 299.6096 28.1127 60.4865 558031.3505 -20.4207 -20.1630 PRESSURE: 179840 94.7813 13.3614 -159.166 16.9408 -244.607 -6.13883 -52.4733 -107.487 68.1412 GPRESSURE: 179840 108.663 -39.2431 -130.707 49.5471 -176.752 -56.4457 -34.9251 -95.2171 83.9939 PRESSAVG: 179840 -18.7708 -91.6025 -63.0045 -102.859 -74.55 54.6006 -23.7288 -28.4902 73.984 GPRESSAVG: 179840 -13.7866 -92.8405 -72.1092 -101.624 -80.8562 53.54 -20.8846 -31.4816 74.2977 TIMING: 179840 CPU: 545.334, 0.00294701/step Wall: 545.334, 0.00294701/step, 0.262088 hours remaining, 205.988281 MB of memory in use. ENERGY: 179840 746.1802 2127.2834 1965.1571 96.1377 -205736.3282 17646.6467 113.1293 0.0000 34231.0955 -148810.6984 298.9487 -183041.7939 -148718.5538 299.9720 -27.2281 5.3016 557301.3374 -6.4456 -6.7817 PRESSURE: 179880 -58.7877 -208.577 -146.891 -211.934 -42.5739 -68.9863 -29.997 -29.1078 -280.465 GPRESSURE: 179880 -60.6835 -125.281 -155.431 -287.432 36.552 -72.4578 -42.1518 -10.6706 -253.707 PRESSAVG: 179880 -33.868 25.7861 -141.311 31.5231 -23.5998 -85.6904 -17.5445 -123.131 136.072 GPRESSAVG: 179880 -37.4036 21.6493 -130.699 30.1113 -20.2056 -85.3617 -22.7591 -114.921 135.928 TIMING: 179880 CPU: 545.45, 0.0029109/step Wall: 545.45, 0.0029109/step, 0.258844 hours remaining, 205.988281 MB of memory in use. ENERGY: 179880 702.5658 2106.8361 1967.9075 115.8326 -205377.9244 17514.0249 122.5465 0.0000 34049.3729 -148798.8381 297.3616 -182848.2110 -148703.4031 299.3389 -127.2755 -92.6129 558111.3447 26.2014 26.1062 PRESSURE: 179920 -121.66 -61.7757 -40.1209 -2.3917 3.09721 -73.9852 66.6361 -47.7774 -165.659 GPRESSURE: 179920 -6.29013 -60.7438 -80.3288 -48.0761 -6.51969 -96.877 79.0208 -47.4726 -165.803 PRESSAVG: 179920 -84.8206 -50.508 -86.0322 -30.758 6.33398 -40.6469 19.5493 14.938 53.5579 GPRESSAVG: 179920 -81.844 -50.8014 -90.0821 -28.2613 5.40336 -39.1527 27.9382 8.57573 50.5903 TIMING: 179920 CPU: 545.567, 0.00292353/step Wall: 545.567, 0.00292353/step, 0.259934 hours remaining, 205.988281 MB of memory in use. ENERGY: 179920 741.3215 2095.6283 1969.7803 109.6563 -205388.6701 17576.5903 118.7695 0.0000 34024.5887 -148752.3352 297.1452 -182776.9239 -148658.2128 298.9886 -94.7407 -59.5375 558102.8222 -8.3096 -8.6168 PRESSURE: 179960 -70.8571 -128.957 -175.333 -20.9928 -354.373 282.998 -136.541 219.65 -8.19379 GPRESSURE: 179960 -54.0849 -158.867 -173.101 12.0916 -283.944 274.354 -185.158 187.441 9.15558 PRESSAVG: 179960 96.1152 -97.3872 -138.76 -11.8443 27.5148 64.284 -61.6383 44.8739 -143.963 GPRESSAVG: 179960 95.7636 -87.535 -151.135 -17.9201 23.3537 69.3603 -55.7461 42.5012 -139.586 TIMING: 179960 CPU: 545.683, 0.00290118/step Wall: 545.683, 0.00290118/step, 0.257914 hours remaining, 205.988281 MB of memory in use. ENERGY: 179960 713.0477 2098.4571 1984.1223 106.0167 -205553.2876 17586.3651 111.2149 0.0000 34236.3389 -148717.7249 298.9945 -182954.0638 -148621.5902 299.3633 -144.4747 -109.6245 557821.4053 -6.7777 -6.8230 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 180000 67.0611 -61.6062 -312.344 -6.48733 285.723 19.8182 -251.934 16.2485 -57.4391 GPRESSURE: 180000 96.7315 -107.724 -371.285 9.78625 284.675 -81.572 -102.756 111.053 17.799 PRESSAVG: 180000 -5.19016 66.4603 -193.226 148.478 93.4918 9.97832 -142.266 -19.2785 -107.72 GPRESSAVG: 180000 -5.49362 64.9493 -187.125 146.586 91.9773 6.4765 -146.556 -11.8794 -105.806 TIMING: 180000 CPU: 545.913, 0.00573594/step Wall: 545.913, 0.00573594/step, 0.509862 hours remaining, 205.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 718.9089 2104.7860 1976.6049 115.7855 -205555.6985 17614.1359 119.7603 0.0000 34131.6298 -148774.0872 298.0800 -182905.7169 -148675.5720 298.6768 98.4484 133.0686 557970.0907 -6.4727 -6.4408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 PRESSURE: 180040 -149.583 -141.27 -19.5647 -119.77 96.7195 44.2809 -33.5356 -121.844 101.009 GPRESSURE: 180040 -96.1836 -91.9785 0.55774 -172.83 155.421 40.078 -31.1498 -118.424 85.3472 PRESSAVG: 180040 -19.894 -169.893 -99.3497 -132.986 129.602 33.9092 -73.1722 -43.2536 -64.3337 GPRESSAVG: 180040 -22.3538 -159.864 -94.064 -125.752 132.332 34.4677 -78.6778 -45.2554 -66.1026 TIMING: 180040 CPU: 546.09, 0.00443361/step Wall: 546.09, 0.00443361/step, 0.39405 hours remaining, 205.988281 MB of memory in use. ENERGY: 180040 731.3995 2040.7876 1971.2627 120.7800 -206007.5055 17900.6231 110.5620 0.0000 34373.0511 -148759.0394 300.1884 -183132.0905 -148653.3724 299.2924 16.0484 48.1950 558122.2533 15.1247 14.6251 PRESSURE: 180080 -222.979 145.242 -120.536 155.257 -241.91 212.279 -117.224 43.1627 65.7766 GPRESSURE: 180080 -153.867 171.059 -123.59 119.163 -233.394 138.066 -19.3381 123.67 90.4258 PRESSAVG: 180080 -43.7894 58.2134 -38.9444 69.2078 -101.86 121.236 -37.0443 -78.83 99.1766 GPRESSAVG: 180080 -42.2893 42.3337 -43.9031 64.1902 -99.7796 130.071 -40.0905 -85.4925 94.4475 TIMING: 180080 CPU: 546.206, 0.00290656/step Wall: 546.206, 0.00290656/step, 0.258296 hours remaining, 205.988281 MB of memory in use. ENERGY: 180080 732.5684 2072.0060 1962.5685 110.5504 -205890.3331 17548.9859 116.0545 0.0000 34557.2037 -148790.3956 301.7967 -183347.5993 -148696.9772 300.0211 -133.0375 -98.9452 557673.9480 -15.4910 -15.8738 PRESSURE: 180120 298.402 19.9865 34.6315 76.5642 -179.616 43.4585 -45.4076 -34.1175 105.859 GPRESSURE: 180120 362.66 63.1224 55.3882 94.1332 -161.328 -26.2553 -66.9767 -29.9635 119.526 PRESSAVG: 180120 121.365 -38.9177 24.9884 -7.63601 -8.57066 -25.5572 -20.1484 -140.104 28.9622 GPRESSAVG: 180120 117.214 -33.5482 25.0129 -4.70045 -8.13568 -33.1182 -18.5744 -137.003 33.826 TIMING: 180120 CPU: 546.324, 0.00293958/step Wall: 546.324, 0.00293958/step, 0.261198 hours remaining, 205.988281 MB of memory in use. ENERGY: 180120 717.3607 2081.0751 1960.7912 118.5460 -205846.8621 17881.8632 127.5335 0.0000 34184.1203 -148775.5720 298.5384 -182959.6924 -148679.5487 299.8602 74.8818 106.9528 558196.2112 47.2523 47.6349 PRESSURE: 180160 -176.707 -39.6195 77.0854 23.0678 -76.0936 -53.5371 62.9175 -44.0271 121.9 GPRESSURE: 180160 -76.5096 -73.0716 63.0397 128.687 -88.3942 -15.7427 2.64944 -134.422 126.303 PRESSAVG: 180160 35.2462 -6.7429 51.4642 51.973 -57.6797 -44.6748 -1.79444 -70.0851 98.5529 GPRESSAVG: 180160 33.9818 -4.66919 52.3495 50.9478 -53.623 -38.0021 5.38049 -76.8675 95.6772 TIMING: 180160 CPU: 546.441, 0.00292335/step Wall: 546.441, 0.00292334/step, 0.259723 hours remaining, 205.988281 MB of memory in use. ENERGY: 180160 734.7337 2067.8573 1995.0541 112.6164 -205712.2418 17704.9714 118.9735 0.0000 34256.1967 -148721.8386 299.1679 -182978.0353 -148624.4475 298.2817 -43.6336 -12.8669 557658.3406 25.3732 25.3453 PRESSURE: 180200 -169.769 -88.1452 -103.081 -18.1027 -384.434 95.7674 -88.4039 81.2635 -184.155 GPRESSURE: 180200 -172.903 -22.952 -24.1204 -60.5101 -289.379 162.913 -118.109 8.91574 -170.489 PRESSAVG: 180200 -76.9538 -109.703 -8.99461 -38.686 -48.7703 -18.4145 -2.5642 -19.36 -36.4564 GPRESSAVG: 180200 -71.9853 -114.828 -16.7784 -39.832 -56.8956 -24.2324 0.0170271 -15.8303 -34.0592 TIMING: 180200 CPU: 546.558, 0.00292749/step Wall: 546.558, 0.00292749/step, 0.260059 hours remaining, 205.988281 MB of memory in use. ENERGY: 180200 733.4002 2112.2556 1976.8963 105.8089 -205475.4264 17453.5513 117.9583 0.0000 34367.6975 -148607.8584 300.1416 -182975.5559 -148511.9136 299.7455 -246.1195 -210.9236 559579.4173 -54.0602 -54.3134 PRESSURE: 180240 28.0946 -69.8847 -36.5284 -64.9342 97.6999 295.934 -45.9897 245.002 104.999 GPRESSURE: 180240 18.6283 -43.667 -4.38657 -69.9796 145.888 257.333 -88.1898 241.047 155.541 PRESSAVG: 180240 31.1163 -111.261 -5.98837 -76.146 71.3695 100.179 12.74 62.6023 -47.915 GPRESSAVG: 180240 26.5913 -119.843 15.3229 -73.551 75.8034 89.5962 -7.81596 70.452 -46.8261 TIMING: 180240 CPU: 546.675, 0.00291965/step Wall: 546.675, 0.00291965/step, 0.25933 hours remaining, 205.988281 MB of memory in use. ENERGY: 180240 748.9401 2053.9817 2012.2624 110.6397 -205628.7214 17855.5138 125.0651 0.0000 34206.5704 -148515.7482 298.7345 -182722.3186 -148421.0385 300.2496 76.9310 106.6860 558487.9894 18.1902 18.5229 PRESSURE: 180280 26.6938 2.66358 182.321 -44.3248 374.102 60.9388 101.079 -42.1312 39.9646 GPRESSURE: 180280 20.5369 -30.6655 159.176 -10.5717 399.745 103.207 74.0492 3.61517 130.032 PRESSAVG: 180280 89.0001 -54.2833 39.8412 -78.0686 15.7386 63.174 -7.90537 -3.05135 -110.486 GPRESSAVG: 180280 89.3688 -49.144 28.4548 -77.0117 12.9044 71.82 4.36928 -6.12855 -106.328 TIMING: 180280 CPU: 546.791, 0.002896/step Wall: 546.791, 0.002896/step, 0.257197 hours remaining, 205.988281 MB of memory in use. ENERGY: 180280 694.8914 2083.6974 1975.6548 116.7269 -205920.5969 17952.7754 114.5000 0.0000 34440.8914 -148541.4597 300.7809 -182982.3511 -148447.9075 299.9109 146.9201 183.4379 558938.8080 -1.9159 -1.3516 LDB: ============= START OF LOAD BALANCING ============== 550.199 LDB: ============== END OF LOAD BALANCING =============== 550.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 550.201 PRESSURE: 180320 18.7603 -11.0012 202.849 -15.1614 -105.637 -72.3061 49.1704 -84.9417 -86.6797 GPRESSURE: 180320 90.1426 -28.3159 250.89 -2.08721 -80.3957 -96.4763 61.5193 -92.5426 -77.2717 PRESSAVG: 180320 109.087 -12.4231 110.911 -46.761 91.3968 -34.8963 -4.8934 -97.4025 -163.579 GPRESSAVG: 180320 113.32 -17.9445 107.999 -46.7627 91.7046 -38.7622 -5.47373 -94.5745 -168.781 TIMING: 180320 CPU: 546.908, 0.00292292/step Wall: 546.908, 0.00292292/step, 0.259556 hours remaining, 207.597656 MB of memory in use. ENERGY: 180320 711.6791 2065.7126 1971.4475 112.3367 -205711.6778 17767.9581 116.0320 0.0000 34374.6993 -148591.8127 300.2028 -182966.5119 -148499.8505 299.7005 -57.8521 -22.5083 560049.1571 12.3017 12.0812 PRESSURE: 180360 -276.711 29.1622 -135.846 14.2051 -22.6377 -161.764 -313.533 -36.1233 -204.601 GPRESSURE: 180360 -245.134 26.7889 -172.614 45.4811 -1.56888 -168.613 -287.804 39.1207 -161.228 PRESSAVG: 180360 -16.3413 -6.98608 16.9867 -10.8165 72.8398 -153.009 -157.12 -94.9409 -91.4968 GPRESSAVG: 180360 -19.3219 2.90645 23.8806 -19.392 74.7282 -147.741 -160.173 -101.848 -92.8214 TIMING: 180360 CPU: 547.024, 0.00291224/step Wall: 547.024, 0.00291224/step, 0.258575 hours remaining, 207.597656 MB of memory in use. ENERGY: 180360 717.0765 2095.9431 1975.1047 119.2615 -205450.9400 17518.5959 115.3882 0.0000 34316.9002 -148592.6700 299.6980 -182909.5701 -148496.9279 299.9463 -167.9832 -135.9768 560189.8294 -11.6661 -12.4717 LDB: ============= START OF LOAD BALANCING ============== 550.491 LDB: Largest compute 4820 load 0.029251 is 24.9% of average load 0.117638 LDB: Average compute 0.001718 is 1.5% of average load 0.117638 LDB: TIME 550.494 LOAD: AVG 0.117638 MAX 0.160859 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.598 MB LDB: TIME 550.494 LOAD: AVG 0.117638 MAX 0.160859 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.598 MB LDB: TIME 550.494 LOAD: AVG 0.117638 MAX 0.160859 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 550.496 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 550.5 PRESSURE: 180400 -25.5966 58.8353 283.015 77.7228 -84.9393 -244.058 128.038 -83.7519 15.8097 GPRESSURE: 180400 -15.6729 35.9842 357.656 53.6325 17.7955 -218.09 57.3628 -130.768 8.14854 PRESSAVG: 180400 -77.371 20.6957 134.251 24.5449 108.479 -137.109 -28.8961 13.914 -109.72 GPRESSAVG: 180400 -78.9277 19.263 133.886 32.7508 111.779 -121.439 -33.5487 6.27053 -111.581 TIMING: 180400 CPU: 547.148, 0.00311258/step Wall: 547.148, 0.00311258/step, 0.276328 hours remaining, 204.503906 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: 180400 699.2200 2083.8646 2000.4033 118.1464 -205843.5412 17821.2974 107.3514 0.0000 34337.4690 -148675.7892 299.8777 -183013.2582 -148579.0578 299.9727 -31.5754 3.4237 560044.6033 -26.2040 -26.2432 PRESSURE: 180440 19.8816 75.2153 127.886 68.0802 314.319 -77.9004 19.6821 106.628 -85.9893 GPRESSURE: 180440 95.1892 126.398 25.6598 -1.3274 335.412 -27.1743 131.044 117.867 -73.5659 PRESSAVG: 180440 35.9335 69.7664 173.301 76.6584 50.0758 -99.5112 20.7921 70.189 -36.1912 GPRESSAVG: 180440 40.9819 73.463 168.267 60.6637 47.4795 -109.136 31.6842 75.0414 -37.9589 TIMING: 180440 CPU: 547.264, 0.00288491/step Wall: 547.264, 0.00288491/step, 0.256084 hours remaining, 204.707031 MB of memory in use. ENERGY: 180440 705.7825 2126.2390 2008.5852 104.6679 -205740.0121 17726.8206 110.3338 0.0000 34291.0643 -148666.5189 299.4724 -182957.5831 -148572.8674 299.3670 82.7370 119.0117 558428.6118 16.6060 16.8342 PRESSURE: 180480 -61.3074 -34.2533 29.9019 -51.8357 -149.044 -159.518 30.6229 40.6433 -272.035 GPRESSURE: 180480 -73.0216 26.7798 30.1889 -32.744 -84.4181 -177.924 -30.6588 24.9179 -216.223 PRESSAVG: 180480 -28.9527 -35.9154 85.0691 -62.9587 -5.62763 -42.5229 31.5613 168.295 -77.8133 GPRESSAVG: 180480 -30.2738 -43.8933 89.8842 -41.2533 -12.1754 -39.4799 30.5943 170.658 -70.3086 TIMING: 180480 CPU: 547.38, 0.00291347/step Wall: 547.38, 0.00291347/step, 0.258587 hours remaining, 204.707031 MB of memory in use. ENERGY: 180480 764.8185 2051.4466 1975.1350 116.0964 -205427.5033 17581.2042 115.6208 0.0000 34171.4294 -148651.7525 298.4276 -182823.1819 -148554.0357 300.1684 -160.7955 -124.5542 557736.7807 -37.4645 -37.5859 PRESSURE: 180520 -52.9557 40.0876 44.9296 58.634 -13.5622 -128.16 94.3643 -51.1216 -64.5353 GPRESSURE: 180520 -58.0573 55.8008 49.8314 71.6751 35.7088 -78.1062 26.3135 -76.1346 -13.5018 PRESSAVG: 180520 24.7849 93.0461 -8.67156 112.696 201.211 -140.517 20.0223 -7.55607 -79.6589 GPRESSAVG: 180520 28.7614 90.831 -8.41544 101.994 203.458 -145.871 14.1077 -11.32 -84.8784 TIMING: 180520 CPU: 547.497, 0.00291778/step Wall: 547.497, 0.00291778/step, 0.258937 hours remaining, 204.707031 MB of memory in use. ENERGY: 180520 750.7402 2082.6960 1950.6537 109.7010 -205298.4244 17487.4538 117.0788 0.0000 34255.9172 -148544.1837 299.1654 -182800.1008 -148447.1518 300.3939 -43.6844 -11.9501 557527.1202 48.7791 49.1136 PRESSURE: 180560 254.576 7.71816 17.7448 63.1739 -69.9908 63.2539 124.714 59.7813 298.324 GPRESSURE: 180560 273.761 -47.6724 49.9774 111.953 -60.8416 58.4391 28.9297 60.6112 359.199 PRESSAVG: 180560 22.5958 -69.7259 -78.8647 -30.663 -134.508 26.6979 -3.73164 51.7816 143.502 GPRESSAVG: 180560 18.0737 -64.8626 -88.1432 -24.2153 -129.347 23.6207 -0.659073 56.7566 142.803 TIMING: 180560 CPU: 547.612, 0.00287869/step Wall: 547.612, 0.00287869/step, 0.255436 hours remaining, 204.707031 MB of memory in use. ENERGY: 180560 701.0954 2023.3910 1969.4658 110.3317 -205392.5885 17575.4833 113.4691 0.0000 34345.5758 -148553.7763 299.9485 -182899.3521 -148451.8577 300.0177 160.9699 190.7062 556995.7138 10.5300 10.5097 PRESSURE: 180600 169.268 -0.644045 -123.984 9.77851 74.3326 72.677 -55.1137 9.26784 433.873 GPRESSURE: 180600 217.983 71.3489 -139.804 -28.1672 146.723 83.4347 -81.6946 41.7876 405.747 PRESSAVG: 180600 -22.2512 116.87 -17.5413 151.075 -198.532 47.4582 75.1956 23.4246 116.073 GPRESSAVG: 180600 -19.9796 118.455 -22.6178 146.635 -199.72 47.8274 74.1099 21.6255 115.16 TIMING: 180600 CPU: 547.729, 0.00292262/step Wall: 547.729, 0.00292262/step, 0.259301 hours remaining, 204.707031 MB of memory in use. ENERGY: 180600 739.4806 2098.1634 1984.4181 111.8876 -205980.6457 18060.3621 117.2243 0.0000 34316.9163 -148552.1932 299.6982 -182869.1095 -148454.9635 299.6097 225.8246 256.8178 556776.1554 -34.9033 -34.8462 PRESSURE: 180640 82.4489 -107.19 -87.1422 -63.4372 194.124 121.245 -4.21856 -18.5045 147.994 GPRESSURE: 180640 108.455 -11.016 -74.8901 -112.368 186.229 151.287 27.5648 -72.9806 212.04 PRESSAVG: 180640 -42.5876 -68.5642 -85.4347 -43.0287 116.401 31.3004 -3.52901 -73.6587 0.519449 GPRESSAVG: 180640 -45.4236 -69.4628 -79.545 -35.3391 119.257 30.7295 -0.251839 -77.6928 -0.633747 TIMING: 180640 CPU: 547.845, 0.00290579/step Wall: 547.845, 0.00290579/step, 0.257776 hours remaining, 204.707031 MB of memory in use. ENERGY: 180640 706.7168 2076.1206 1968.7909 117.5050 -205608.1235 17687.3827 110.5291 0.0000 34353.1848 -148587.8935 300.0149 -182941.0783 -148493.8496 300.5083 141.5223 168.9079 556544.8462 24.7775 24.3997 PRESSURE: 180680 -5.01884 57.6613 -52.6189 122.356 151.819 121.822 -6.21538 -32.6142 -118.164 GPRESSURE: 180680 -2.05231 52.7707 -41.6649 132.339 228.457 179.729 -2.83227 15.8892 -105.872 PRESSAVG: 180680 -32.2905 -29.4842 -72.094 28.5667 34.4244 34.2755 -6.41132 -120.061 53.5607 GPRESSAVG: 180680 -36.5175 -31.3891 -62.0523 29.3491 36.0713 28.3424 -7.06032 -112.403 56.8131 TIMING: 180680 CPU: 547.963, 0.00294688/step Wall: 547.963, 0.00294688/step, 0.261388 hours remaining, 204.707031 MB of memory in use. ENERGY: 180680 736.4217 2054.5561 1979.8969 125.6500 -205654.8253 17606.1293 118.9543 0.0000 34444.9894 -148588.2275 300.8167 -183033.2169 -148489.5183 301.1055 9.5455 40.1775 556041.2753 18.5649 18.7890 PRESSURE: 180720 184.399 -69.2209 -22.9601 -43.1347 255.127 130.289 -86.5753 136.733 -33.7959 GPRESSURE: 180720 267.399 -70.759 -101.237 25.3612 253.42 119.793 -33.7361 137.149 -23.5522 PRESSAVG: 180720 62.2551 -56.1706 -51.4453 -7.90519 134.173 46.2835 -63.3016 -25.1441 -92.683 GPRESSAVG: 180720 64.4418 -53.4246 -55.0091 -5.04167 133.573 50.0482 -69.0656 -26.645 -93.3309 TIMING: 180720 CPU: 548.08, 0.00292012/step Wall: 548.08, 0.00292012/step, 0.258982 hours remaining, 204.707031 MB of memory in use. ENERGY: 180720 709.4365 2058.9139 2002.0110 116.6022 -206092.3259 17914.4797 123.6409 0.0000 34579.9509 -148587.2909 301.9953 -183167.2418 -148487.8310 301.5666 135.2433 165.7557 555772.5255 34.5817 34.8948 PRESSURE: 180760 191.562 119.505 152.071 120.326 89.1584 185.911 102.673 258.091 52.2229 GPRESSURE: 180760 265.258 167.189 167.41 38.4471 117.93 198.913 66.4051 276.541 53.2008 PRESSAVG: 180760 44.6878 -60.5295 128.429 -43.7371 187.183 -37.4727 68.2887 8.49694 -38.7511 GPRESSAVG: 180760 47.5037 -57.1794 126.607 -54.5977 185.29 -46.0501 71.6276 15.5096 -38.5593 TIMING: 180760 CPU: 548.197, 0.00291283/step Wall: 548.197, 0.00291283/step, 0.258304 hours remaining, 204.707031 MB of memory in use. ENERGY: 180760 696.9063 2042.8910 2017.3094 119.8589 -206151.0393 18149.9170 119.9707 0.0000 34386.9187 -148617.2672 300.3095 -183004.1859 -148519.2281 301.3078 110.9809 145.4630 556551.6314 64.3733 64.7447 PRESSURE: 180800 416.735 -262.346 29.8027 -251.544 58.4001 -98.6439 -45.751 3.68877 -147.327 GPRESSURE: 180800 418.462 -226.765 -18.9921 -183.013 78.0218 -109.65 -52.6837 -32.5046 -72.3633 PRESSAVG: 180800 131.178 -6.28949 71.8733 -14.4073 -29.0167 -47.8438 11.1727 37.4841 -7.20143 GPRESSAVG: 180800 129.173 -3.63904 68.4351 -12.4208 -26.886 -43.241 21.7356 32.8874 -7.25307 TIMING: 180800 CPU: 548.312, 0.00289041/step Wall: 548.312, 0.00289041/step, 0.256283 hours remaining, 204.707031 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: 180800 717.3713 2049.1506 1986.6080 108.2612 -205852.5965 17845.7561 119.3458 0.0000 34384.0127 -148642.0907 300.2841 -183026.1034 -148556.1341 300.4800 109.2696 141.3737 556531.2561 31.6534 31.6780 PRESSURE: 180840 5.46917 150.845 8.73802 188.228 47.6205 -77.6324 -25.4014 58.3933 241.051 GPRESSURE: 180840 13.0748 153.211 -87.9674 176.606 56.5258 -85.8457 -29.4076 17.835 319.203 PRESSAVG: 180840 117.057 -14.7897 23.1225 17.7928 49.3057 -141.188 -41.8195 -7.22267 -119.13 GPRESSAVG: 180840 112.734 -15.7279 28.7141 17.2493 47.0636 -129.739 -56.7502 -13.0295 -112.225 TIMING: 180840 CPU: 548.428, 0.00288384/step Wall: 548.428, 0.00288384/step, 0.255668 hours remaining, 204.707031 MB of memory in use. ENERGY: 180840 716.2764 2070.8703 1994.7568 119.0965 -205907.7055 17718.8022 112.7181 0.0000 34590.4843 -148584.7010 302.0873 -183175.1853 -148484.1017 300.1270 98.0469 129.6011 555787.6886 15.7442 15.8577 PRESSURE: 180880 -134.872 -26.3625 36.3232 -12.8713 -3.93718 -112.148 29.5579 -16.169 -181.518 GPRESSURE: 180880 -122.059 -74.8796 56.5271 -58.7715 57.1828 -127.889 -17.8701 -7.81788 -163.175 PRESSAVG: 180880 -72.8203 -54.9378 -15.5874 -22.7538 115.39 -55.6829 -29.4376 62.2005 -37.8735 GPRESSAVG: 180880 -73.2061 -59.1401 -22.6818 -21.1774 119.004 -63.7182 -21.2561 68.4392 -41.6465 TIMING: 180880 CPU: 548.544, 0.00290378/step Wall: 548.544, 0.00290378/step, 0.257404 hours remaining, 204.707031 MB of memory in use. ENERGY: 180880 740.5032 2104.3878 1975.7307 123.8206 -205722.6830 17744.1181 115.9158 0.0000 34347.5019 -148570.7049 299.9653 -182918.2068 -148476.0969 300.7342 -106.7759 -76.0171 556435.5999 1.5654 1.3837 PRESSURE: 180920 285.673 -7.33485 114.725 9.27951 -251.551 86.5014 121.89 95.3594 -236.165 GPRESSURE: 180920 279.47 -4.30425 57.7312 45.215 -177.696 54.2358 144.985 137.149 -210.261 PRESSAVG: 180920 31.5711 1.20849 119.889 12.8569 45.1441 -89.308 114.555 -47.113 -135.454 GPRESSAVG: 180920 36.4082 2.1671 113.207 15.3807 39.106 -79.7201 119.256 -51.7706 -134.393 TIMING: 180920 CPU: 548.66, 0.00289832/step Wall: 548.66, 0.00289832/step, 0.256888 hours remaining, 204.707031 MB of memory in use. ENERGY: 180920 707.8016 2070.9875 1973.7730 130.3015 -205692.2519 17566.3810 120.4096 0.0000 34424.5644 -148698.0333 300.6383 -183122.5978 -148606.7993 300.2522 -67.3475 -36.1625 556236.0232 -19.5797 -19.6262 PRESSURE: 180960 77.7812 -2.23986 61.6437 15.9874 14.6158 29.4221 72.4823 -26.0135 -276.61 GPRESSURE: 180960 183.111 -9.64132 58.031 48.5556 -6.69048 11.7609 91.8154 14.4433 -248.255 PRESSAVG: 180960 165.307 30.1819 11.634 48.4696 -63.3828 140.696 18.7011 122.174 -125.91 GPRESSAVG: 180960 162.208 29.6688 24.2602 47.3895 -59.3298 128.589 17.0513 124.002 -128.425 TIMING: 180960 CPU: 548.777, 0.00292322/step Wall: 548.777, 0.00292321/step, 0.259062 hours remaining, 204.707031 MB of memory in use. ENERGY: 180960 764.4333 2052.6165 1990.6466 119.6013 -205644.3167 17567.5793 115.1726 0.0000 34325.6968 -148708.5703 299.7748 -183034.2671 -148613.5009 299.7966 -61.4042 -23.9450 556109.7584 -7.9954 -8.5157 PRESSURE: 181000 89.6801 -79.4601 54.6824 -60.2382 -139.011 47.8228 2.76087 -127.61 -453.337 GPRESSURE: 181000 118.7 -87.3573 101.466 -119.658 -122.672 -11.3671 -13.5951 -52.1628 -408.543 PRESSAVG: 181000 185.965 -50.2931 118.368 -27.1652 30.5081 159.42 109.923 53.4964 -131.741 GPRESSAVG: 181000 190.372 -49.1965 118.112 -30.0704 27.6806 166.68 93.2219 49.877 -134.74 TIMING: 181000 CPU: 548.894, 0.00292484/step Wall: 548.894, 0.00292484/step, 0.259173 hours remaining, 204.707031 MB of memory in use. ENERGY: 181000 783.0190 2084.2444 2002.9674 110.7361 -205760.2661 17543.6570 109.5089 0.0000 34364.1160 -148762.0172 300.1104 -183126.1333 -148668.1308 300.1723 -167.5558 -137.5049 556342.8934 28.2439 27.7708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 181000 WRITING VELOCITIES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 181000 WRITING COORDINATES TO RESTART FILE AT STEP 181000 FINISHED WRITING RESTART COORDINATES PRESSURE: 181040 -178.913 -17.4516 18.6003 -70.0242 -263.422 149.644 -50.4263 30.4752 -197.99 GPRESSURE: 181040 -82.2218 -14.8945 57.3267 -118.067 -280.287 232.683 -57.0182 -47.5277 -173.285 PRESSAVG: 181040 199.329 -35.1452 72.4121 -48.9322 -64.0986 37.439 7.08578 -134.819 -137.593 GPRESSAVG: 181040 193.791 -33.0333 65.5842 -50.2707 -62.755 42.0658 20.8863 -134.741 -134.546 TIMING: 181040 CPU: 549.285, 0.00978253/step Wall: 549.285, 0.00978253/step, 0.866732 hours remaining, 204.707031 MB of memory in use. ENERGY: 181040 751.8040 2059.9131 2004.1741 117.9429 -205486.3367 17302.3182 105.2719 0.0000 34442.2759 -148702.6365 300.7930 -183144.9124 -148605.7263 300.5798 -213.4415 -178.5977 555875.3058 -0.7873 -1.1700 PRESSURE: 181080 -199.389 51.2403 -25.5432 -35.8236 16.2782 -18.3645 -73.1684 -208.702 134.508 GPRESSURE: 181080 -187.369 126.752 -7.86984 -127.439 53.1498 -66.678 -51.9058 -194.606 184.431 PRESSAVG: 181080 -50.7724 -51.1776 -51.6914 -125.835 -51.3917 124.518 -120.937 -16.8137 148.906 GPRESSAVG: 181080 -42.108 -62.0094 -48.4528 -121.466 -52.2122 110.88 -114.169 -21.0405 140.305 TIMING: 181080 CPU: 549.401, 0.00290809/step Wall: 549.401, 0.00290809/step, 0.257625 hours remaining, 204.707031 MB of memory in use. ENERGY: 181080 715.6447 2034.2340 1991.0440 105.8536 -205762.9268 17577.6463 109.7120 0.0000 34414.4009 -148814.3913 300.5495 -183228.7922 -148710.4856 300.3903 -16.2012 16.7374 555427.9651 15.5807 15.3283 PRESSURE: 181120 -16.6473 -41.4225 -25.3039 -163.544 104.946 71.7768 57.0315 -33.2114 -77.2071 GPRESSURE: 181120 56.4733 -8.02847 -55.4063 -141.889 93.563 111.239 45.1731 -41.1703 -30.2691 PRESSAVG: 181120 -41.7586 46.9349 68.8185 -60.9099 3.34189 14.7824 95.2514 -150.658 -11.4583 GPRESSAVG: 181120 -47.628 52.0283 64.1849 -56.8954 3.72592 13.4689 79.1681 -145.271 -6.65746 TIMING: 181120 CPU: 549.518, 0.00293078/step Wall: 549.518, 0.00293078/step, 0.259602 hours remaining, 204.707031 MB of memory in use. ENERGY: 181120 738.6454 2081.6397 1970.5547 106.4861 -205945.8704 17665.7437 118.8058 0.0000 34445.9577 -148818.0372 300.8251 -183263.9949 -148726.4448 300.4889 3.6973 39.9224 555572.0867 -16.6250 -16.8532 PRESSURE: 181160 54.1079 -103.076 84.3549 -205.639 -169.449 -10.5791 153.554 26.5107 -277.696 GPRESSURE: 181160 49.5425 -13.0742 139.167 -259.905 -144.316 5.63184 101.624 117.454 -197.98 PRESSAVG: 181160 59.2485 -15.815 12.2488 -134.732 44.9628 11.7364 85.49 -8.04774 -54.4395 GPRESSAVG: 181160 58.8496 -24.0902 17.2641 -140.597 43.7377 12.3554 92.962 -3.33233 -52.5513 TIMING: 181160 CPU: 549.636, 0.00292929/step Wall: 549.636, 0.00292929/step, 0.259437 hours remaining, 204.707031 MB of memory in use. ENERGY: 181160 704.5412 2043.2789 1982.9952 110.5199 -205484.4321 17274.1391 125.6535 0.0000 34325.0656 -148918.2387 299.7693 -183243.3043 -148825.6457 299.4937 -131.0126 -97.5845 555924.2590 16.5906 16.6786 PRESSURE: 181200 -125.76 -45.7888 -87.719 -42.4781 -174.863 -97.0913 -30.6745 -28.3177 126.855 GPRESSURE: 181200 -68.3076 -12.0362 -72.5288 -10.4315 -116.646 -86.0007 -124.26 28.0985 114.413 PRESSAVG: 181200 -65.5573 -5.81966 -86.9118 -49.9081 -34.8109 -112.585 -9.45367 -64.0848 141.273 GPRESSAVG: 181200 -62.7553 8.76372 -80.4973 -50.5637 -38.0458 -105.612 -14.3506 -68.0242 140.758 TIMING: 181200 CPU: 549.752, 0.00291649/step Wall: 549.752, 0.0029165/step, 0.258272 hours remaining, 204.707031 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: 181200 778.9214 2091.2590 1986.5167 113.2966 -206058.3923 17646.1295 120.8887 0.0000 34406.9275 -148914.4528 300.4843 -183321.3804 -148817.6688 299.6632 -57.9229 -23.5135 554806.1187 13.6350 13.3191 PRESSURE: 181240 -47.5269 -55.5943 -112.86 9.5983 -21.2136 -85.6503 -86.3395 -63.4323 -203.682 GPRESSURE: 181240 -16.0406 -40.8415 -83.16 -3.13935 40.4969 -82.3317 -101.173 -121.896 -190.013 PRESSAVG: 181240 87.3763 -49.7608 59.7861 -6.57379 13.8515 -55.027 97.4342 -14.215 -57.0918 GPRESSAVG: 181240 80.0711 -51.8379 60.5297 -11.5195 20.1961 -51.5204 93.8023 -13.259 -57.0851 TIMING: 181240 CPU: 549.87, 0.00293805/step Wall: 549.87, 0.00293805/step, 0.260148 hours remaining, 204.707031 MB of memory in use. ENERGY: 181240 732.0775 2057.3706 1969.1448 116.8639 -205862.0452 17615.1273 118.1093 0.0000 34315.2837 -148938.0681 299.6839 -183253.3518 -148841.9835 299.9884 -90.8075 -55.1855 555401.6308 14.7120 14.3941 PRESSURE: 181280 -134.167 65.1209 150.655 114.424 125.136 -6.51275 103.698 -48.6336 -215.435 GPRESSURE: 181280 -59.9401 132.444 149.818 73.1266 132.877 -10.4539 45.5004 -39.3537 -214.857 PRESSAVG: 181280 125.684 -89.413 -55.2243 -29.4528 103.342 -57.9107 -60.3371 -72.6089 -177.676 GPRESSAVG: 181280 129.384 -89.442 -63.8575 -21.0976 94.2392 -58.3145 -56.1002 -70.0279 -174.594 TIMING: 181280 CPU: 549.988, 0.00296418/step Wall: 549.988, 0.00296418/step, 0.262428 hours remaining, 204.707031 MB of memory in use. ENERGY: 181280 761.4433 2058.4384 1988.2004 104.0655 -205880.9613 17631.5584 125.9477 0.0000 34234.4243 -148976.8833 298.9777 -183211.3076 -148876.7009 299.3441 -74.8218 -47.3068 556175.1695 17.1166 16.3432 PRESSURE: 181320 53.6187 -93.861 -77.1821 -64.9242 -75.2014 -74.6602 -199.84 -47.6256 -369.621 GPRESSURE: 181320 80.8132 -88.3899 -141.438 -143.411 -28.34 -132.537 -170.616 -6.97765 -347.746 PRESSAVG: 181320 -92.5793 -117.924 -33.1015 -77.9343 82.9818 -6.41997 -126.683 -30.2099 -115.047 GPRESSAVG: 181320 -97.386 -124.643 -36.7163 -70.4194 90.2121 -2.71906 -116.793 -39.2676 -116.544 TIMING: 181320 CPU: 550.106, 0.00293202/step Wall: 550.106, 0.00293202/step, 0.259549 hours remaining, 204.707031 MB of memory in use. ENERGY: 181320 778.6956 2111.9122 1997.6788 113.4126 -205996.3386 17731.4037 127.3858 0.0000 34183.3490 -148952.5009 298.5317 -183135.8499 -148859.3667 298.7466 -130.4013 -98.4244 556891.2164 -41.5481 -41.2392 PRESSURE: 181360 207.253 37.4948 83.0191 117.186 6.65811 -38.7635 42.6025 32.9062 -99.9589 GPRESSURE: 181360 243.568 42.3595 124.663 104.183 -1.49656 -13.5405 26.5181 57.5323 -36.001 PRESSAVG: 181360 115.298 -63.3528 61.3081 -20.7672 52.4254 -54.983 -34.2207 -0.54078 -181.909 GPRESSAVG: 181360 115.37 -54.8929 75.4741 -35.6494 51.7707 -55.755 -43.4151 5.86208 -181.145 TIMING: 181360 CPU: 550.221, 0.00289572/step Wall: 550.221, 0.00289572/step, 0.256303 hours remaining, 204.707031 MB of memory in use. ENERGY: 181360 717.8915 2081.2012 1973.9240 119.1735 -206177.7006 17859.0465 106.3868 0.0000 34446.4132 -148873.6637 300.8291 -183320.0769 -148775.6623 299.5482 37.9841 68.6902 556635.4386 -4.7284 -4.6680 PRESSURE: 181400 83.4568 178.052 -198.469 319.709 315.283 -1.9142 -229.781 90.9068 122.895 GPRESSURE: 181400 106.915 170.739 -180.033 279.889 339.157 -23.2401 -234.452 89.1985 165.853 PRESSAVG: 181400 -31.6988 -48.511 -70.8201 71.2687 54.7154 -24.4213 -93.779 76.4667 -20.3079 GPRESSAVG: 181400 -26.7977 -64.9611 -83.8937 80.9499 55.2023 -19.0895 -82.7104 69.972 -26.8558 TIMING: 181400 CPU: 550.337, 0.00289639/step Wall: 550.337, 0.00289639/step, 0.25633 hours remaining, 204.707031 MB of memory in use. ENERGY: 181400 733.6976 2102.6703 1978.9480 107.2009 -206456.4164 18000.8313 117.3746 0.0000 34484.9822 -148930.7117 301.1659 -183415.6938 -148833.3437 299.7847 173.8782 203.9748 555144.5135 0.9029 0.5163 PRESSURE: 181440 -73.5673 -167.418 -69.7563 -45.6863 -61.6924 -43.0332 -111.139 -8.43383 -43.1273 GPRESSURE: 181440 -120.286 -165.893 -67.3481 -8.50054 -17.2184 17.5613 -51.3967 -23.3512 56.8978 PRESSAVG: 181440 78.3291 -76.686 -55.059 61.7095 -12.7776 12.0707 -82.5218 72.4983 52.3402 GPRESSAVG: 181440 79.6341 -74.4603 -42.6183 66.7281 -15.4186 5.7238 -94.5235 80.5422 54.1225 TIMING: 181440 CPU: 550.453, 0.00289422/step Wall: 550.453, 0.00289422/step, 0.256106 hours remaining, 204.707031 MB of memory in use. ENERGY: 181440 734.9414 2072.3412 1993.9511 107.5479 -206036.7737 17791.7566 123.2007 0.0000 34253.4406 -148959.5942 299.1438 -183213.0348 -148861.5494 299.9353 -59.4623 -26.8688 556460.8691 39.2973 39.4460 PRESSURE: 181480 -136.706 -34.3288 -111.932 26.8214 93.1798 -132.591 -96.6968 -67.8451 -15.4073 GPRESSURE: 181480 -102.004 -45.7121 -131.788 -29.7778 117.637 -148.191 -58.1423 -45.666 26.21 PRESSAVG: 181480 -49.0526 -110.683 -0.499737 -17.0624 32.6778 -10.0414 -34.8331 45.9628 5.16834 GPRESSAVG: 181480 -49.717 -100.501 -17.5752 -21.6077 28.1148 -13.9663 -20.6394 46.3212 10.2431 TIMING: 181480 CPU: 550.568, 0.00287698/step Wall: 550.568, 0.00287698/step, 0.254549 hours remaining, 204.707031 MB of memory in use. ENERGY: 181480 739.6347 2029.5238 2026.3059 109.6293 -206084.7901 17718.1463 120.1768 0.0000 34339.7936 -149001.5796 299.8980 -183341.3732 -148907.3577 299.7788 -19.6445 13.9477 555978.9839 -3.7355 -3.7864 PRESSURE: 181520 -71.9344 122.495 -182.842 83.36 97.0753 32.3079 -82.3368 11.6103 -223.428 GPRESSURE: 181520 -6.70211 167.292 -203.313 36.1078 81.3369 1.19728 -2.42169 31.0159 -189.195 PRESSAVG: 181520 -36.379 55.0736 -116.338 63.3097 177.307 9.27632 -39.7905 24.1323 -134.301 GPRESSAVG: 181520 -37.6277 49.2965 -99.6869 68.8248 177.031 2.48286 -46.3015 28.6628 -133.801 TIMING: 181520 CPU: 550.684, 0.00289331/step Wall: 550.684, 0.00289331/step, 0.255961 hours remaining, 204.707031 MB of memory in use. ENERGY: 181520 749.0864 2053.2199 1996.6525 123.7104 -206106.8230 17700.3688 112.2809 0.0000 34328.1690 -149043.3350 299.7964 -183371.5040 -148944.0123 299.9658 -66.0958 -38.1866 556011.8511 2.2089 1.8672 PRESSURE: 181560 -4.63078 -60.4154 -90.7093 -203.885 87.4766 -54.3278 36.0097 -68.8462 -214.033 GPRESSURE: 181560 -29.1042 -4.12386 -114.329 -160.797 117.111 -52.2721 51.4266 -41.3956 -148.615 PRESSAVG: 181560 -102.661 -1.37248 -95.2438 -94.1423 163.121 24.1558 22.3312 6.86174 53.4819 GPRESSAVG: 181560 -100.541 0.196896 -103.562 -91.1438 166.638 28.3704 22.8826 4.33625 45.8541 TIMING: 181560 CPU: 550.8, 0.00290664/step Wall: 550.8, 0.00290664/step, 0.257108 hours remaining, 204.707031 MB of memory in use. ENERGY: 181560 758.1646 2097.6079 1988.9671 119.1681 -205968.8012 17771.4795 120.7518 0.0000 34015.1585 -149097.5039 297.0628 -183112.6624 -149002.0542 299.4962 -43.7289 -20.2028 556528.8589 37.9807 37.3172 PRESSURE: 181600 -222.883 -19.7401 -173.692 -154.538 88.0708 -12.9921 -55.7281 16.97 -257.222 GPRESSURE: 181600 -155.817 38.6518 -214.199 -214.137 122.527 -21.3581 10.0378 5.85774 -266.022 PRESSAVG: 181600 -77.2219 54.1341 -119.914 -102.537 165.581 10.6183 -3.60338 19.8286 -48.4152 GPRESSAVG: 181600 -77.5757 57.2088 -126.289 -108.871 165.407 10.2542 -10.9439 15.3887 -47.169 TIMING: 181600 CPU: 550.916, 0.00288991/step Wall: 550.916, 0.00288991/step, 0.255597 hours remaining, 204.707031 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: 181600 755.5775 2080.2290 1987.2576 128.4261 -205949.5582 17708.2325 118.3270 0.0000 34100.6231 -149070.8855 297.8092 -183171.5085 -148973.9384 298.5361 -130.6781 -99.7706 556806.0585 13.3145 13.5542 PRESSURE: 181640 -152.218 88.4377 -114.829 24.2219 -272.057 -45.1934 7.64677 -19.2932 -327.569 GPRESSURE: 181640 -140.665 29.8171 -83.7129 0.76445 -193.299 -64.5658 67.7918 2.15694 -333.977 PRESSAVG: 181640 -76.3722 24.5513 -74.5147 -79.7944 74.3972 8.17866 48.0245 35.7786 -134.22 GPRESSAVG: 181640 -76.1406 23.187 -60.9714 -89.4499 75.6468 13.8693 54.3007 45.0061 -136.272 TIMING: 181640 CPU: 551.034, 0.00295137/step Wall: 551.034, 0.00295137/step, 0.260999 hours remaining, 204.707031 MB of memory in use. ENERGY: 181640 774.6616 2073.7943 1975.8483 120.7917 -206028.8179 17601.5257 111.4574 0.0000 34305.1638 -149065.5751 299.5955 -183370.7389 -148978.0776 299.1556 -250.6146 -222.6468 557899.3154 -45.3984 -45.5887 PRESSURE: 181680 121.245 -61.2281 -78.8958 -39.9783 -0.203444 77.7244 106.398 4.383 -123.433 GPRESSURE: 181680 87.9993 -113.438 -10.8942 -23.6581 34.5692 56.1608 38.6509 -36.0545 -41.653 PRESSAVG: 181680 122.018 -37.5799 -88.9556 -52.26 51.1014 72.1133 74.2905 62.8229 -197.484 GPRESSAVG: 181680 123.05 -33.8565 -89.5678 -43.6859 48.033 62.5932 72.1585 51.8767 -195.962 TIMING: 181680 CPU: 551.152, 0.00295762/step Wall: 551.152, 0.00295762/step, 0.261519 hours remaining, 204.707031 MB of memory in use. ENERGY: 181680 743.5031 2047.1430 1989.8458 97.9827 -206134.3085 17833.3726 116.4433 0.0000 34166.4662 -149139.5518 298.3842 -183306.0180 -149038.0663 299.3294 -0.7971 26.9718 558100.4437 -8.1215 -8.2931 PRESSURE: 181720 -99.2694 -160.594 -214.237 -119.443 -36.5972 172.032 -25.3658 77.9823 13.5324 GPRESSURE: 181720 -62.2179 -253.788 -198.607 -92.4943 -4.94585 73.1843 -42.6964 151.461 30.3473 PRESSAVG: 181720 105.297 -75.6781 -104.461 -45.1504 -20.3129 74.4806 82.795 -38.0189 13.4662 GPRESSAVG: 181720 107.009 -80.0222 -109.617 -48.0252 -27.8478 82.0054 77.8341 -35.0259 19.0115 TIMING: 181720 CPU: 551.27, 0.00293551/step Wall: 551.27, 0.00293551/step, 0.259532 hours remaining, 204.707031 MB of memory in use. ENERGY: 181720 742.0933 2084.0128 1989.6663 107.6762 -206360.7473 17918.4370 112.1727 0.0000 34226.7495 -149179.9395 298.9107 -183406.6890 -149079.0783 299.3477 -40.7781 -12.2721 557908.8506 32.8169 32.7243 PRESSURE: 181760 -327.419 87.2713 34.0662 118.058 250.373 -81.9776 134.528 -228.568 -311.49 GPRESSURE: 181760 -258.747 83.4328 -10.4474 40.7512 263.76 -48.8119 138.932 -255.168 -306.873 PRESSAVG: 181760 -18.3692 -158.082 -52.5227 -124.527 127.02 114.167 95.197 1.01054 -101.834 GPRESSAVG: 181760 -17.4115 -151.76 -54.1626 -125.419 131.906 111.366 92.9962 5.68071 -109.102 TIMING: 181760 CPU: 551.388, 0.00294926/step Wall: 551.388, 0.00294926/step, 0.260715 hours remaining, 204.707031 MB of memory in use. ENERGY: 181760 730.0901 2066.2099 1960.8557 121.4568 -206201.6437 17712.0515 113.9073 0.0000 34280.9676 -149216.1048 299.3842 -183497.0724 -149115.1170 299.4263 -129.5119 -100.6200 557648.9321 2.2723 1.7974 PRESSURE: 181800 -38.6537 -8.30403 49.6514 34.6486 -121.268 174.917 101.621 -21.621 60.5555 GPRESSURE: 181800 8.95862 -22.1307 -1.51263 165.527 -130.923 167.529 85.6639 15.4061 99.5536 PRESSAVG: 181800 -67.7155 55.3584 -52.0479 87.3354 61.4833 125.361 30.745 -61.69 -4.011 GPRESSAVG: 181800 -78.8559 58.1596 -53.2478 86.8084 66.92 124.619 35.4332 -69.8655 1.93797 TIMING: 181800 CPU: 551.504, 0.00291822/step Wall: 551.504, 0.00291822/step, 0.257938 hours remaining, 204.707031 MB of memory in use. ENERGY: 181800 764.2444 2122.0874 1981.0952 120.5049 -206892.0409 18047.3534 118.7091 0.0000 34533.1247 -149204.9218 301.5864 -183738.0465 -149111.0667 300.4673 -33.1220 -7.4701 556731.8670 -3.4144 -3.3326 PRESSURE: 181840 110.452 -100.602 114.433 -65.1995 -96.2541 46.6242 20.7976 -100.998 157.68 GPRESSURE: 181840 132.801 -30.1468 192.059 -211.358 -42.2901 56.6758 -23.4567 -51.8695 184.267 PRESSAVG: 181840 41.1637 6.71319 108.895 47.8076 -36.4539 114.854 77.5397 -49.6596 119.157 GPRESSAVG: 181840 50.8059 4.65405 120.04 46.1199 -39.7394 126.843 76.7041 -50.4918 113.352 TIMING: 181840 CPU: 551.62, 0.00290154/step Wall: 551.62, 0.00290154/step, 0.256431 hours remaining, 204.707031 MB of memory in use. ENERGY: 181840 701.6814 2076.5816 1998.9219 114.4925 -206503.2778 17962.0450 113.2616 0.0000 34320.7610 -149215.5329 299.7317 -183536.2938 -149122.8900 300.4211 57.2926 91.5925 557017.4118 41.2890 41.4729 PRESSURE: 181880 -96.9465 23.4256 -145.88 42.2672 -183.958 1.96224 -311.017 67.0359 121.863 GPRESSURE: 181880 -42.9765 20.6788 -169.373 16.3845 -141.331 4.68851 -301.755 15.1021 134.155 PRESSAVG: 181880 49.6238 -63.3661 2.89924 -34.4487 -160.967 107.15 -127.626 41.1754 -37.0231 GPRESSAVG: 181880 40.1381 -60.9167 0.261065 -31.1811 -157.735 97.4969 -120.954 51.2445 -30.4327 TIMING: 181880 CPU: 551.737, 0.00292189/step Wall: 551.737, 0.00292189/step, 0.258197 hours remaining, 204.707031 MB of memory in use. ENERGY: 181880 726.1872 2083.4066 1993.9284 121.7139 -206507.4528 17965.9170 126.5031 0.0000 34220.3737 -149269.4228 298.8550 -183489.7965 -149173.1891 299.6547 -53.0138 -16.7176 557331.9876 -49.4555 -49.3433 PRESSURE: 181920 -150.458 -151.206 189.599 -131.404 -212.803 -8.92591 -35.3083 159.111 -105.473 GPRESSURE: 181920 -56.4282 -94.4072 104.706 -156.911 -165.19 -107.308 9.6576 223.756 -148.564 PRESSAVG: 181920 109.46 -69.3641 184.298 -42.7559 -20.2164 45.864 -18.0879 158.313 -29.069 GPRESSAVG: 181920 111.503 -78.4813 185.388 -41.1313 -21.4586 48.1724 -33.3622 154.751 -30.0772 TIMING: 181920 CPU: 551.855, 0.00295362/step Wall: 551.855, 0.00295362/step, 0.260969 hours remaining, 204.707031 MB of memory in use. ENERGY: 181920 681.5305 2047.7423 1980.9014 99.2649 -206517.7905 17770.0059 121.3850 0.0000 34468.0222 -149348.9382 301.0178 -183816.9603 -149246.1089 299.5302 -156.2448 -123.3940 558043.0235 20.0582 19.9890 PRESSURE: 181960 -124.35 150.815 54.6991 112.221 -30.1506 -258.717 -110.422 -24.1267 -41.1122 GPRESSURE: 181960 -85.7397 81.3128 62.3506 194.672 16.8225 -281.108 -97.75 24.5543 -32.8386 PRESSAVG: 181960 -100.16 67.7964 93.9584 53.265 96.0581 -172.15 -116.29 42.1839 -33.2913 GPRESSAVG: 181960 -101.412 67.1607 77.6209 55.1709 97.2388 -174.36 -87.2599 45.0263 -33.1761 TIMING: 181960 CPU: 551.972, 0.00290793/step Wall: 551.972, 0.00290793/step, 0.2569 hours remaining, 204.707031 MB of memory in use. ENERGY: 181960 725.0386 2062.9077 1990.2595 128.8321 -206363.1940 17924.6456 112.9521 0.0000 34089.0701 -149329.4883 297.7083 -183418.5583 -149227.4781 298.8132 -65.2044 -33.9186 557804.0258 -12.4645 -12.4498 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 182000 WRITING COORDINATES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 182000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 182000 -40.4937 59.3415 41.4554 -3.85937 -2.42372 -14.0079 0.103034 87.0792 -69.6074 GPRESSURE: 182000 -35.1032 77.5775 -8.91516 36.0945 93.2122 -71.0682 17.587 126.405 -52.2142 PRESSAVG: 182000 81.8299 31.1656 56.6013 -19.8775 -28.8667 -6.85834 -35.5522 167.201 -131.634 GPRESSAVG: 182000 85.7464 24.9308 60.7152 -23.1988 -25.0114 -8.74962 -55.0849 165.781 -139.909 TIMING: 182000 CPU: 552.124, 0.00379659/step Wall: 552.124, 0.00379659/step, 0.335365 hours remaining, 204.707031 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: 182000 723.4437 2017.9501 1994.0430 119.7105 -206225.5431 17720.5768 103.1307 0.0000 34195.9054 -149350.7827 298.6413 -183546.6881 -149253.4122 298.4447 -37.5083 1.9649 556957.0020 -26.2236 -26.3914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 182000 PRESSURE: 182040 -48.5895 15.1763 -28.9053 40.0607 95.1468 31.6191 0.620925 18.5278 -252.672 GPRESSURE: 182040 -31.2391 15.4031 -15.1117 71.5981 150.151 58.5962 -38.8638 -12.9814 -221.255 PRESSAVG: 182040 -55.4564 -21.1352 -30.4531 -48.3783 54.2077 -43.5176 -49.7797 2.96433 -50.5349 GPRESSAVG: 182040 -56.8402 -10.4646 -35.0331 -46.6369 46.4142 -32.7136 -46.5054 -6.49148 -42.4472 TIMING: 182040 CPU: 552.243, 0.00299093/step Wall: 552.243, 0.00299093/step, 0.264165 hours remaining, 204.707031 MB of memory in use. ENERGY: 182040 752.2886 2016.3805 1978.2968 112.6986 -206097.7372 17622.4094 105.4027 0.0000 34270.7608 -149239.4997 299.2951 -183510.2605 -149137.3413 298.7404 -68.7049 -34.1143 556317.6463 -17.2612 -17.6244 PRESSURE: 182080 17.7611 -93.6029 74.891 -15.3824 123.812 34.3072 164.463 18.1676 -10.995 GPRESSURE: 182080 27.8195 -137.477 43.3971 -2.73786 142.428 26.3511 175.85 -8.0634 52.7145 PRESSAVG: 182080 6.78844 -138.824 -29.7708 -81.5225 58.4379 -6.07955 48.107 -16.78 -92.9666 GPRESSAVG: 182080 6.81925 -145.589 -21.2119 -74.8424 63.1128 -12.9382 47.8582 -3.06968 -98.1492 TIMING: 182080 CPU: 552.36, 0.00291812/step Wall: 552.36, 0.00291812/step, 0.257702 hours remaining, 204.707031 MB of memory in use. ENERGY: 182080 736.1638 2039.4465 2003.0667 120.0335 -206317.8349 17881.3878 108.1561 0.0000 34219.9773 -149209.6032 298.8516 -183429.5806 -149117.1194 298.5169 43.5261 74.3208 556847.2593 -9.2467 -9.4057 PRESSURE: 182120 56.7131 -52.8779 81.0433 -10.4307 -178.367 -37.1953 79.5916 -66.2074 86.373 GPRESSURE: 182120 80.9141 -172.611 12.9616 106.884 -151.293 -14.5122 154.034 -89.2678 123.301 PRESSAVG: 182120 -100.232 -49.9275 -100.006 22.706 -15.2857 -46.9883 -36.16 -66.5358 148.058 GPRESSAVG: 182120 -99.2964 -49.6295 -103.087 19.4131 -14.2668 -41.8045 -29.9354 -72.8721 145.73 TIMING: 182120 CPU: 552.477, 0.0029365/step Wall: 552.477, 0.0029365/step, 0.259293 hours remaining, 204.707031 MB of memory in use. ENERGY: 182120 774.5849 2072.3686 1980.7601 114.9624 -206448.7079 18015.5336 109.5586 0.0000 34192.9985 -149187.9413 298.6160 -183380.9398 -149092.6955 299.2624 -11.7602 17.6407 557852.9376 10.8468 10.7223 PRESSURE: 182160 -34.6703 -15.143 199.431 -56.286 -51.5823 -286.704 64.9759 -322.273 -181.302 GPRESSURE: 182160 53.0066 53.7034 188.835 -132.731 -71.2124 -214.394 136.874 -362.769 -159.134 PRESSAVG: 182160 -2.34547 -47.4994 172.64 -57.9344 -62.1319 -89.6147 76.4525 -121.079 32.465 GPRESSAVG: 182160 1.43016 -51.4524 180.92 -50.6833 -60.6754 -90.8173 81.8715 -122.27 28.1657 TIMING: 182160 CPU: 552.593, 0.00289502/step Wall: 552.593, 0.00289502/step, 0.255598 hours remaining, 204.707031 MB of memory in use. ENERGY: 182160 734.2356 2100.1361 1989.4879 117.1126 -206289.4888 17763.5192 108.1364 0.0000 34306.5994 -149170.2616 299.6081 -183476.8610 -149066.8292 298.9912 -89.1850 -59.1134 558090.5797 -10.6708 -10.3599 PRESSURE: 182200 24.3729 278.532 8.97886 198.255 -174.802 32.4421 -134.411 14.8645 8.75067 GPRESSURE: 182200 70.3336 312.195 -18.0068 198.675 -194.833 61.0766 -44.3341 70.1452 84.2114 PRESSAVG: 182200 -35.1472 -2.98136 109.628 -64.8462 63.4093 -130.957 -39.8955 -167.112 -58.7535 GPRESSAVG: 182200 -34.5746 10.5783 103 -68.6451 59.2101 -140.056 -52.9655 -162.752 -54.1247 TIMING: 182200 CPU: 552.709, 0.00290042/step Wall: 552.709, 0.00290041/step, 0.256042 hours remaining, 204.707031 MB of memory in use. ENERGY: 182200 731.5836 2071.7612 1994.6416 112.6705 -206383.7102 17848.0714 109.6231 0.0000 34355.7505 -149159.6082 300.0373 -183515.3587 -149066.5505 299.6526 -47.2262 -13.4294 558517.6126 -10.1638 -9.8297 PRESSURE: 182240 204.657 143.461 79.6734 41.3735 -43.8846 182.196 42.2842 171.03 215.953 GPRESSURE: 182240 240.654 110.431 142.157 55.5628 42.9018 126.038 -43.9617 133.259 188.545 PRESSAVG: 182240 55.3801 177.856 149.169 82.1118 -123.225 22.2314 67.0501 19.4161 20.0279 GPRESSAVG: 182240 57.7337 179.128 152.209 76.4983 -121.615 25.8828 73.7304 20.4336 17.994 TIMING: 182240 CPU: 552.827, 0.00295176/step Wall: 552.827, 0.00295176/step, 0.260542 hours remaining, 204.707031 MB of memory in use. ENERGY: 182240 753.5890 2070.0831 1993.8679 107.8220 -206616.7803 18257.8455 111.3379 0.0000 34185.1154 -149137.1195 298.5471 -183322.2349 -149042.3363 298.9572 125.5752 157.3671 557345.4736 -15.9389 -15.2958 PRESSURE: 182280 179.105 25.2652 60.9329 -27.7151 276.867 142.854 65.4979 113.414 231.539 GPRESSURE: 182280 203.912 -25.0508 8.66671 12.2249 344.335 151.373 101.712 143.777 238.668 PRESSAVG: 182280 -2.1994 152.373 18.1932 73.4831 15.809 137.781 3.69831 130.899 6.42611 GPRESSAVG: 182280 -11.0047 146.859 27.8618 69.7479 19.2204 138.345 -8.78912 126.871 11.4241 TIMING: 182280 CPU: 552.947, 0.00298181/step Wall: 552.947, 0.00298181/step, 0.263161 hours remaining, 204.707031 MB of memory in use. ENERGY: 182280 732.7746 2077.2951 1969.3094 106.0540 -206742.5239 18291.3095 105.0007 0.0000 34498.6736 -148962.1069 301.2855 -183460.7806 -148871.9441 299.7081 229.1702 262.3046 556441.0407 6.6786 6.5466 PRESSURE: 182320 -65.7677 50.7308 -9.28196 46.0742 -75.8272 179.994 30.822 66.0531 -126.034 GPRESSURE: 182320 -98.9026 -16.7932 114.39 117.299 -50.2833 168.17 -102.067 117.898 -19.9201 PRESSAVG: 182320 3.69432 -17.6903 -0.671942 -51.3091 -60.3165 70.9567 18.7904 -3.8914 65.1524 GPRESSAVG: 182320 12.3296 -20.2603 -12.1266 -42.8315 -69.8914 63.6043 34.8145 3.37697 67.5814 TIMING: 182320 CPU: 553.064, 0.00294865/step Wall: 553.064, 0.00294865/step, 0.260202 hours remaining, 204.707031 MB of memory in use. ENERGY: 182320 723.3563 2105.5713 1961.0752 113.3191 -206254.4273 17858.9068 110.2965 0.0000 34291.4564 -149090.4457 299.4758 -183381.9020 -148982.6054 300.3585 -89.2095 -56.3687 557536.3683 2.8434 3.3398 PRESSURE: 182360 30.8428 -107.65 174.899 -89.8237 -81.4768 97.2873 224.367 26.5797 -176.269 GPRESSURE: 182360 57.7302 -130.78 188.01 -43.2603 -51.2527 213.169 191.339 -97.4318 -140.84 PRESSAVG: 182360 -6.1708 24.5067 -103.197 38.8378 6.79037 45.251 -58.6157 -64.3465 153.56 GPRESSAVG: 182360 -4.44118 33.6826 -93.1389 38.6528 8.62739 57.5527 -77.9321 -76.7524 149.762 TIMING: 182360 CPU: 553.182, 0.00294483/step Wall: 553.182, 0.00294483/step, 0.259832 hours remaining, 204.707031 MB of memory in use. ENERGY: 182360 732.6902 2033.1960 1962.0628 113.5025 -206040.7092 17817.6173 118.9644 0.0000 34137.5298 -149125.1462 298.1315 -183262.6760 -149027.6345 298.6319 -75.6344 -44.7876 558039.7027 51.3932 51.3160 PRESSURE: 182400 -297.101 195.052 61.9445 248.344 -143.227 -83.1704 100.759 -42.3624 -351.815 GPRESSURE: 182400 -238.267 204.929 141.101 256.788 -107.354 -33.0193 55.4311 34.1511 -354.849 PRESSAVG: 182400 -8.74064 11.9637 76.5387 48.2094 -70.2311 -72.4897 125.861 -81.0204 -79.9165 GPRESSAVG: 182400 -10.04 4.67485 64.6253 46.4045 -62.1881 -73.4221 141.516 -74.3701 -85.6324 TIMING: 182400 CPU: 553.301, 0.00297875/step Wall: 553.301, 0.00297874/step, 0.262791 hours remaining, 204.707031 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: 182400 786.2270 2041.3658 1968.9950 110.7247 -205748.6020 17610.4483 107.8445 0.0000 34004.4772 -149118.5196 296.9696 -183122.9968 -149024.6818 297.9807 -264.0477 -233.4901 558724.1433 -52.9628 -52.6202 PRESSURE: 182440 -214.645 64.632 -154.081 111.877 -270.969 -275.36 -86.1025 -228.152 32.012 GPRESSURE: 182440 -135.492 -24.608 -110.449 92.7948 -263.196 -245.374 -41.4634 -232.157 45.1203 PRESSAVG: 182440 -34.5928 42.3891 -41.7829 91.9312 -40.4139 -94.9283 14.0578 -41.007 16.6357 GPRESSAVG: 182440 -40.7171 27.3726 -37.2609 102.654 -42.2537 -94.5016 9.8262 -32.4709 23.3269 TIMING: 182440 CPU: 553.421, 0.00299499/step Wall: 553.421, 0.002995/step, 0.264192 hours remaining, 204.707031 MB of memory in use. ENERGY: 182440 748.0093 1996.9508 1995.2190 104.6584 -205898.2244 17674.6464 113.1861 0.0000 34215.8496 -149049.7047 298.8155 -183265.5543 -148953.9790 298.2620 -151.2006 -117.8558 557857.5132 -19.4570 -19.8813 PRESSURE: 182480 -181.003 147.839 -97.8824 142.157 -112.462 -396.976 16.0137 -240.259 -466.643 GPRESSURE: 182480 -110.769 78.1959 -152.104 142.42 -85.2181 -388.207 36.8871 -153.017 -466.763 PRESSAVG: 182480 77.346 11.2796 -91.9027 37.6968 -20.361 -279.197 -5.35297 -186.128 -50.8364 GPRESSAVG: 182480 83.2055 19.6624 -84.7824 26.5137 -25.1987 -275.664 -11.1141 -204.783 -50.6395 TIMING: 182480 CPU: 553.54, 0.00296536/step Wall: 553.54, 0.00296536/step, 0.261545 hours remaining, 204.707031 MB of memory in use. ENERGY: 182480 749.4320 2019.7596 1990.8883 94.4249 -205800.1829 17564.7639 109.4498 0.0000 34219.5659 -149051.8985 298.8480 -183271.4644 -148950.2223 299.4476 -253.3693 -220.9168 557786.9993 2.0495 2.4558 PRESSURE: 182520 45.7644 22.7674 -178.354 -21.6262 -85.4186 -3.32105 -58.3013 135.729 -355.785 GPRESSURE: 182520 92.4022 -10.57 -182.089 29.3475 -71.3474 -24.6469 -108.345 96.1574 -331.079 PRESSAVG: 182520 -11.1432 28.8306 -147.594 -3.36233 35.5966 -140.833 -23.1349 25.1163 -134.048 GPRESSAVG: 182520 -14.3038 34.5887 -156.238 -5.23451 38.5978 -154.206 -13.095 40.6088 -135.341 TIMING: 182520 CPU: 553.657, 0.00292891/step Wall: 553.657, 0.00292891/step, 0.258297 hours remaining, 204.707031 MB of memory in use. ENERGY: 182520 739.4476 2075.2218 1961.5762 107.0969 -205905.0487 17771.1996 120.6511 0.0000 34162.1208 -148967.7349 298.3463 -183129.8557 -148868.8368 298.7383 -131.8130 -103.3413 558124.6795 -36.5316 -37.0156 PRESSURE: 182560 -296.906 3.273 -46.4974 -26.0697 -51.1039 -40.7487 67.833 -10.8721 40.8959 GPRESSURE: 182560 -256.372 -33.9892 0.740334 -8.48537 -29.4691 -90.417 67.2904 45.8637 73.2297 PRESSAVG: 182560 7.16027 -10.1393 -87.6196 -44.4483 30.6748 -29.2426 28.0338 54.0671 -55.5774 GPRESSAVG: 182560 0.276151 -11.9041 -91.011 -40.1792 33.1105 -17.7944 24.5537 55.8218 -52.2038 TIMING: 182560 CPU: 553.776, 0.00296899/step Wall: 553.776, 0.00296899/step, 0.261799 hours remaining, 204.707031 MB of memory in use. ENERGY: 182560 729.2080 2062.6480 1977.4000 112.2417 -206064.9351 17768.4910 115.2722 0.0000 34301.9714 -148997.7029 299.5676 -183299.6743 -148900.7560 299.2203 -102.3714 -70.8704 558412.4503 -5.9141 -6.2724 PRESSURE: 182600 107.48 -124.425 -242.748 -88.4996 193.157 -111.077 -87.8379 -150.694 204.217 GPRESSURE: 182600 126.223 -152.71 -215.098 -104.735 203.826 -173.656 -68.6384 -156.313 256.478 PRESSAVG: 182600 -31.3224 -4.33528 -91.4486 -8.10464 68.1972 -75.5033 38.2556 -92.7895 -20.9529 GPRESSAVG: 182600 -31.4164 1.27337 -86.9021 -23.7209 70.5099 -87.16 32.2134 -96.9545 -22.1858 TIMING: 182600 CPU: 553.892, 0.00291723/step Wall: 553.892, 0.00291723/step, 0.257202 hours remaining, 204.707031 MB of memory in use. ENERGY: 182600 696.6513 2070.1629 1994.4671 121.8498 -206466.1713 18143.8620 117.0714 0.0000 34319.7765 -149002.3304 299.7231 -183322.1069 -148904.7390 299.2023 168.2847 195.5093 557254.8449 5.3073 5.6359 PRESSURE: 182640 -261.583 167.709 -1.62614 167.861 207.816 116.86 143.092 56.7147 -311.198 GPRESSURE: 182640 -235.326 128.98 42.5234 176.587 229.578 63.2985 126.467 90.3 -252.883 PRESSAVG: 182640 -55.6192 -69.4566 -65.9462 -50.8529 137.823 99.2554 89.7782 39.7834 10.0697 GPRESSAVG: 182640 -51.9405 -90.902 -69.2662 -32.1649 133.953 109.337 94.3374 30.9495 9.46672 TIMING: 182640 CPU: 554.008, 0.0028947/step Wall: 554.008, 0.0028947/step, 0.255184 hours remaining, 204.707031 MB of memory in use. ENERGY: 182640 754.8001 2027.1809 1980.9802 117.1499 -205913.8912 17745.2380 115.5374 0.0000 34153.8330 -149019.1718 298.2739 -183173.0047 -148923.7694 299.0981 -121.6547 -86.2104 557722.3818 30.7577 30.4929 PRESSURE: 182680 -81.5761 -86.452 -103.962 -87.4052 -87.4923 -31.2773 -3.12194 -49.6032 -128.921 GPRESSURE: 182680 -105.752 -97.1732 -79.2328 -57.5427 -78.8131 -94.8098 30.1762 -31.3058 -17.1929 PRESSAVG: 182680 -121.932 -10.2807 -107.022 -5.42269 155.39 53.9391 14.4648 10.1965 -9.75459 GPRESSAVG: 182680 -118.822 2.43152 -108.669 -17.5461 155.674 50.4129 10.0456 19.2381 -12.4261 TIMING: 182680 CPU: 554.124, 0.00289855/step Wall: 554.124, 0.00289855/step, 0.255491 hours remaining, 204.707031 MB of memory in use. ENERGY: 182680 737.5468 2020.8673 1982.2982 106.9084 -206117.9715 17830.0814 110.5225 0.0000 34346.4808 -148983.2660 299.9564 -183329.7468 -148885.8360 299.8861 -99.3297 -67.2528 557823.7741 7.9011 8.1419 PRESSURE: 182720 -66.3799 -157.569 160.878 -170.543 59.9209 93.9273 136.786 139.67 -199.947 GPRESSURE: 182720 -37.0964 -225.204 246.753 -140.59 90.7989 101.48 5.9087 128.522 -157.896 PRESSAVG: 182720 -70.5093 -40.2214 9.69748 -49.9269 84.7218 -22.3304 35.749 0.214477 -87.5421 GPRESSAVG: 182720 -78.2115 -45.9916 5.13517 -45.0985 89.3296 -14.136 43.6977 -1.43863 -84.9675 TIMING: 182720 CPU: 554.241, 0.00290993/step Wall: 554.241, 0.00290993/step, 0.256462 hours remaining, 204.707031 MB of memory in use. ENERGY: 182720 699.8577 2055.7755 1984.7769 112.1760 -205642.8073 17731.4316 113.9525 0.0000 34068.9049 -148875.9322 297.5322 -182944.8371 -148778.3453 299.6744 -68.8020 -34.7311 557863.3857 -24.4432 -24.6165 PRESSURE: 182760 -19.3502 61.2885 -31.9098 13.8389 -162.232 -71.282 -73.9889 -79.4451 0.315613 GPRESSURE: 182760 -47.4398 29.4958 -101.689 17.7386 -85.7511 -79.6665 -18.6816 -74.6218 50.1292 PRESSAVG: 182760 44.8708 -76.0701 8.58935 -107.111 56.9947 -44.3368 -37.1104 -12.5946 -55.0157 GPRESSAVG: 182760 46.3168 -67.6434 18.0377 -110.28 58.4571 -44.7874 -47.7426 -15.1353 -56.7337 TIMING: 182760 CPU: 554.359, 0.00296023/step Wall: 554.359, 0.00296023/step, 0.260862 hours remaining, 204.707031 MB of memory in use. ENERGY: 182760 702.7455 2065.3336 2005.0791 116.8909 -205727.8054 17602.9944 116.3996 0.0000 34229.3779 -148888.9844 298.9337 -183118.3623 -148796.9689 299.9411 -60.4222 -27.6872 557092.0382 15.6166 16.0134 PRESSURE: 182800 34.1511 184.968 56.6852 79.6856 -141.806 265.771 17.3766 137.257 82.1044 GPRESSURE: 182800 8.08597 175.175 90.3313 11.5914 -101.515 286.085 -50.2736 63.5361 163.816 PRESSAVG: 182800 -77.0065 18.8064 10.9171 -49.102 -120.053 60.1602 -16.0504 -4.98423 143.161 GPRESSAVG: 182800 -75.5159 24.3545 5.2565 -51.8116 -122.985 46.6438 -13.8446 -1.4468 144.324 TIMING: 182800 CPU: 554.476, 0.00291818/step Wall: 554.476, 0.00291818/step, 0.257124 hours remaining, 204.707031 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: 182800 736.7390 2044.6732 1988.6670 111.7215 -205653.8471 17624.3256 106.2864 0.0000 34117.5655 -148923.8689 297.9572 -183041.4344 -148828.5334 298.8286 -8.5167 23.4623 556498.9238 -17.9660 -18.0590 PRESSURE: 182840 -31.0826 102.882 -131.409 -58.622 448.995 -32.0025 -124.032 -172.12 336.061 GPRESSURE: 182840 1.34937 49.0437 -141.828 -1.50322 462.934 39.2244 -99.349 -148.939 386.731 PRESSAVG: 182840 -60.4485 137.391 -6.76 -1.0291 96.9454 45.6461 -44.1166 -104.994 60.9239 GPRESSAVG: 182840 -60.2199 126.933 -4.55448 7.09919 97.1701 44.4972 -35.305 -105.954 60.6143 TIMING: 182840 CPU: 554.593, 0.00293208/step Wall: 554.593, 0.00293208/step, 0.258316 hours remaining, 204.707031 MB of memory in use. ENERGY: 182840 710.6333 2048.4116 2009.4499 115.9633 -206229.1740 18034.9494 111.9557 0.0000 34246.1954 -148951.6152 299.0805 -183197.8106 -148858.3240 299.2580 251.3246 283.6714 555347.8593 32.4736 32.5215 PRESSURE: 182880 50.922 121.11 18.0805 -47.3735 -297.853 47.7209 36.1151 88.1304 -72.9198 GPRESSURE: 182880 44.3164 149.082 -55.8017 -111.29 -223.219 -6.24225 85.3969 20.6076 -47.451 PRESSAVG: 182880 -103.696 122.461 -32.639 -45.2858 89.6518 15.8 -12.7319 -27.238 90.0631 GPRESSAVG: 182880 -107.256 135.446 -31.6387 -58.04 89.1954 22.0109 -20.1048 -29.7823 93.6415 TIMING: 182880 CPU: 554.709, 0.0028986/step Wall: 554.709, 0.0028986/step, 0.255335 hours remaining, 204.707031 MB of memory in use. ENERGY: 182880 703.5312 2069.7904 2019.0683 114.6468 -206018.0978 17564.2553 108.2970 0.0000 34408.8304 -149029.6785 300.5009 -183438.5088 -148944.0524 299.3472 -106.6169 -75.4512 555927.8102 25.3398 25.1936 PRESSURE: 182920 -217.486 -100.013 -60.5658 -219.429 -149.651 -163.599 -4.43531 -67.7829 -30.5575 GPRESSURE: 182920 -147.658 -60.2193 -157.421 -181.738 -127.171 -82.8614 48.358 -69.4783 -34.2582 PRESSAVG: 182920 57.516 30.5442 -26.2172 -129.788 -96.5458 -25.7748 17.9915 58.6698 -3.44969 GPRESSAVG: 182920 65.5802 19.0394 -20.4182 -117.09 -98.9757 -23.7373 10.6079 61.0245 -7.78023 TIMING: 182920 CPU: 554.824, 0.00287084/step Wall: 554.824, 0.00287084/step, 0.252858 hours remaining, 204.707031 MB of memory in use. ENERGY: 182920 746.1692 2074.3209 1990.8064 112.9205 -205787.9729 17569.9166 112.8814 0.0000 34200.1693 -148980.7885 298.6786 -183180.9578 -148892.0626 299.3679 -132.5647 -103.0291 556008.4981 -14.1598 -13.7253 PRESSURE: 182960 -120.656 -252.917 46.291 -224.673 -184.846 1.30442 99.1904 29.0755 -306.997 GPRESSURE: 182960 -127.585 -235.267 86.2335 -193.719 -158.242 15.7102 75.0059 77.7699 -249.827 PRESSAVG: 182960 -30.8044 -19.3776 16.4281 -56.9749 -48.1483 -39.3125 65.9607 23.3319 53.2687 GPRESSAVG: 182960 -27.7936 -13.679 18.0715 -62.7099 -54.0435 -37.2501 71.4352 19.896 54.0447 TIMING: 182960 CPU: 554.94, 0.00289554/step Wall: 554.94, 0.00289554/step, 0.255001 hours remaining, 204.707031 MB of memory in use. ENERGY: 182960 744.5270 2072.2031 1974.5388 118.1497 -205772.0801 17491.6240 116.4408 0.0000 34230.3414 -149024.2554 298.9421 -183254.5967 -148923.7807 299.0485 -204.1665 -178.5513 556497.8361 -8.5613 -9.2641 PRESSURE: 183000 -8.59151 -198.382 -32.0754 -117.262 202.523 117.307 41.9786 83.6618 128.857 GPRESSURE: 183000 12.3935 -164.012 -33.2766 -256.02 248.498 94.3212 29.4304 69.6985 173.068 PRESSAVG: 183000 28.5263 -149.224 6.21726 -73.6249 22.533 60.7843 71.8547 54.3876 -40.7919 GPRESSAVG: 183000 23.213 -157.891 3.92047 -69.6854 28.6379 55.4874 72.9246 56.307 -40.384 TIMING: 183000 CPU: 555.056, 0.00290351/step Wall: 555.056, 0.00290351/step, 0.25567 hours remaining, 204.707031 MB of memory in use. ENERGY: 183000 728.1558 2012.5877 1997.8265 116.8573 -206278.9274 17961.3421 111.2292 0.0000 34321.0996 -149029.8292 299.7347 -183350.9288 -148933.7876 298.6359 107.5962 144.6530 555668.5664 3.4225 3.8223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 183000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 183000 WRITING COORDINATES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 183000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 183040 -109.642 -171.924 -143.529 -84.7919 -208.122 231.436 -77.1032 133.074 -34.2 GPRESSURE: 183040 -82.6599 -105.992 -132.733 -127.922 -177.533 252.166 -106.943 131.938 12.3523 PRESSAVG: 183040 82.1378 -179.041 -124.62 -109.605 -37.9993 129.641 -45.2467 51.9706 17.9739 GPRESSAVG: 183040 84.6953 -168.698 -120.806 -109.267 -43.5645 127.784 -43.5015 56.2255 22.6761 TIMING: 183040 CPU: 555.472, 0.0104094/step Wall: 555.472, 0.0104094/step, 0.916487 hours remaining, 204.707031 MB of memory in use. ENERGY: 183040 726.3265 2066.0564 1997.5299 111.4622 -205941.2516 17500.0011 112.1142 0.0000 34461.3194 -148966.4417 300.9593 -183427.7611 -148867.7507 300.2023 -117.3214 -82.6136 556245.0399 20.7041 21.2690 PRESSURE: 183080 -122.824 -184.84 -7.73729 -102.227 -196.159 -24.6669 -4.46805 -167.809 -295.838 GPRESSURE: 183080 -48.3143 -265.461 4.81319 -27.6351 -207.049 36.0859 28.8709 -192.966 -254.736 PRESSAVG: 183080 -46.0725 -216.686 -46.1127 -129.447 26.1406 16.8634 -22.2541 -112.41 52.7601 GPRESSAVG: 183080 -44.6595 -226.504 -52.7614 -132.526 33.3118 19.1664 -22.5177 -126.944 44.6481 TIMING: 183080 CPU: 555.587, 0.00288309/step Wall: 555.587, 0.00288309/step, 0.253808 hours remaining, 204.707031 MB of memory in use. ENERGY: 183080 724.1015 2117.7258 1991.9120 108.4976 -205658.1350 17383.7674 108.0697 0.0000 34278.0267 -148946.0342 299.3585 -183224.0610 -148842.6365 300.1009 -204.9402 -170.0332 557055.0260 10.9427 11.1001 PRESSURE: 183120 -13.118 -68.1055 180.792 -23.0875 21.2084 -18.8483 164.533 -7.68998 -315.517 GPRESSURE: 183120 48.9288 66.3238 195.078 -25.098 3.07626 17.4022 167.614 -4.90205 -258.152 PRESSAVG: 183120 -12.3347 -27.7497 64.4699 35.4748 -19.2149 41.4189 51.7007 -24.6368 -94.0323 GPRESSAVG: 183120 -16.1673 -18.564 69.5775 36.5827 -14.1326 46.4573 60.6267 -19.4122 -95.3381 TIMING: 183120 CPU: 555.704, 0.0029165/step Wall: 555.704, 0.0029165/step, 0.256717 hours remaining, 204.707031 MB of memory in use. ENERGY: 183120 747.9809 2063.5395 1982.0143 114.9408 -205979.3897 17636.1106 112.8927 0.0000 34361.3527 -148960.5582 300.0862 -183321.9109 -148860.0167 299.6133 -102.4755 -68.7158 556777.9359 -41.8606 -41.8794 PRESSURE: 183160 -21.2243 -5.62767 98.5406 55.4954 213.278 -254.25 27.4998 -151.357 16.7067 GPRESSURE: 183160 13.5486 -59.1539 163.912 56.7475 223.773 -241.344 61.388 -150.601 64.1536 PRESSAVG: 183160 4.1744 -10.303 197.55 43.1718 115.175 -68.8172 148.497 -3.01418 -156.483 GPRESSAVG: 183160 3.46912 -13.2305 200.189 43.3952 113.664 -69.3161 132.298 4.49501 -155.695 TIMING: 183160 CPU: 555.821, 0.0029184/step Wall: 555.821, 0.0029184/step, 0.256851 hours remaining, 204.707031 MB of memory in use. ENERGY: 183160 731.0560 2064.5543 1984.0546 110.4275 -206222.5804 17902.4756 114.4648 0.0000 34360.8831 -148954.6644 300.0821 -183315.5475 -148865.5565 299.9572 69.5867 100.4918 556475.1243 -12.3778 -12.8539 PRESSURE: 183200 -43.1721 -87.369 157.73 -14.5527 -82.6767 53.164 98.1698 71.1434 58.5839 GPRESSURE: 183200 -30.3452 -133.256 198.329 26.207 -46.2742 60.5462 175.09 -23.0598 107.436 PRESSAVG: 183200 87.5504 -63.3719 71.8538 2.98718 60.5817 -130.997 17.837 -52.5966 0.751191 GPRESSAVG: 183200 85.8592 -65.1346 52.7871 4.8412 58.7589 -132.673 31.1687 -53.8141 2.22751 TIMING: 183200 CPU: 555.936, 0.00289087/step Wall: 555.936, 0.00289087/step, 0.254396 hours remaining, 204.707031 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: 183200 729.6602 2016.2071 1990.3538 111.1952 -205990.1330 17830.1369 118.9873 0.0000 34155.8045 -149037.7883 298.2911 -183193.5928 -148935.6795 299.4353 -22.4216 10.2721 557123.0009 49.6278 48.9485 PRESSURE: 183240 -55.5763 -85.3284 149.258 26.1871 19.6995 -22.8724 126.975 -84.1716 -172.145 GPRESSURE: 183240 -30.9981 -98.5022 173.336 88.3479 57.8703 15.4385 127.935 12.0116 -147.187 PRESSAVG: 183240 -1.0056 -107.4 62.162 -5.24143 -103.864 4.45249 13.1765 -22.1128 -4.51437 GPRESSAVG: 183240 -0.947913 -99.2064 68.4171 -12.1722 -106.415 0.127442 6.97928 -20.8217 -1.54693 TIMING: 183240 CPU: 556.052, 0.00289571/step Wall: 556.052, 0.00289571/step, 0.25479 hours remaining, 204.707031 MB of memory in use. ENERGY: 183240 736.6626 2121.7686 1994.7120 110.5788 -206281.2471 17798.6137 122.0381 0.0000 34379.2863 -149017.5871 300.2429 -183396.8734 -148925.4252 298.9704 -69.3405 -40.1048 556607.2057 -36.4612 -36.3033 PRESSURE: 183280 -68.9042 -52.0136 131.835 -25.1878 227.263 154.28 114.305 30.3572 197.914 GPRESSURE: 183280 -39.1752 -96.2568 151.681 -33.5924 233.864 46.5495 110.251 65.0629 264.553 PRESSAVG: 183280 -21.9798 -44.8536 97.0849 23.4085 75.6006 142.301 89.8699 51.9441 -96.3591 GPRESSAVG: 183280 -25.4454 -56.9511 98.0458 27.9583 81.1188 148.826 96.846 57.569 -98.3718 TIMING: 183280 CPU: 556.17, 0.00294065/step Wall: 556.17, 0.00294065/step, 0.258712 hours remaining, 204.707031 MB of memory in use. ENERGY: 183280 710.5601 2073.8574 1997.4135 120.6367 -206649.6519 18120.8066 112.1675 0.0000 34486.2411 -149027.9690 301.1769 -183514.2100 -148934.5971 300.9851 118.7576 153.0804 556248.0590 -14.2461 -14.2328 PRESSURE: 183320 147.095 74.2178 30.1639 41.5799 -85.908 257.859 20.443 128.752 -51.5221 GPRESSURE: 183320 190.927 95.3182 -39.5643 18.0302 -18.1499 250.2 147.057 194.545 -61.6595 PRESSAVG: 183320 100.184 22.9907 141.887 9.08486 31.736 229.859 119.38 100.695 79.2224 GPRESSAVG: 183320 102.926 23.8465 138.574 9.9556 29.532 229.094 124.223 88.8212 77.7826 TIMING: 183320 CPU: 556.287, 0.00292913/step Wall: 556.287, 0.00292913/step, 0.257666 hours remaining, 204.707031 MB of memory in use. ENERGY: 183320 725.9236 2166.4496 1985.6461 112.0014 -206351.4098 17818.6495 118.9008 0.0000 34376.6825 -149047.1561 300.2201 -183423.8387 -148952.7094 300.1169 3.2215 37.0392 556311.3997 70.3808 70.0803 PRESSURE: 183360 -179.292 -38.2316 30.5137 -50.9164 -32.7957 -24.4538 -48.0131 -126.822 -445.086 GPRESSURE: 183360 -172.35 -67.712 29.2198 -36.6451 -5.14707 26.5054 -15.1467 -117.959 -383.692 PRESSAVG: 183360 -38.6294 -45.4515 6.97007 -66.677 36.8532 172.669 -37.3381 62.8495 -80.0884 GPRESSAVG: 183360 -38.9399 -41.8603 8.44366 -68.0692 38.3192 175.144 -42.1951 62.9281 -80.6713 TIMING: 183360 CPU: 556.405, 0.00294695/step Wall: 556.405, 0.00294695/step, 0.259201 hours remaining, 204.707031 MB of memory in use. ENERGY: 183360 773.1540 2130.5201 1975.6032 113.4033 -206079.8484 17714.0322 116.1422 0.0000 34196.8421 -149060.1513 298.6495 -183256.9934 -148970.4090 299.4833 -219.0580 -187.0632 557465.6333 -27.2882 -27.0973 PRESSURE: 183400 265.21 26.8593 182.774 21.4621 137.155 56.4911 146.006 -56.7891 -234.457 GPRESSURE: 183400 301.764 53.1324 148.82 84.7492 110.962 133.01 216.948 -36.3928 -140.852 PRESSAVG: 183400 -2.66655 65.0904 168.481 51.2029 117.964 9.63701 105.448 -107.975 -176.394 GPRESSAVG: 183400 -0.884468 71.9073 168.379 51.2355 121.47 13.6237 102.696 -95.4438 -179.988 TIMING: 183400 CPU: 556.522, 0.00292248/step Wall: 556.522, 0.00292249/step, 0.257016 hours remaining, 204.707031 MB of memory in use. ENERGY: 183400 711.2191 2114.6243 1995.7488 118.7183 -205963.4758 17710.3083 114.9365 0.0000 34123.1863 -149074.7342 298.0063 -183197.9205 -148987.8393 299.0608 55.9694 90.6246 557124.5708 -20.3655 -19.8008 PRESSURE: 183440 33.1257 67.1921 16.8301 18.3594 -72.1265 -119.473 74.7658 -161.577 -40.3699 GPRESSURE: 183440 98.7777 34.0526 -51.5297 83.9397 -138.111 -102.552 110.518 -192.63 76.3317 PRESSAVG: 183440 65.4847 -3.45239 27.8495 -33.4312 -59.1952 27.137 33.9022 -68.282 95.6129 GPRESSAVG: 183440 66.9895 -13.9591 24.9696 -22.7489 -68.578 9.38703 47.9658 -76.893 103.433 TIMING: 183440 CPU: 556.638, 0.00291665/step Wall: 556.638, 0.00291665/step, 0.256471 hours remaining, 204.707031 MB of memory in use. ENERGY: 183440 710.3085 2058.6191 1989.0842 113.6779 -206038.7093 17663.7889 117.4498 0.0000 34347.3545 -149038.4263 299.9640 -183385.7809 -148936.7937 299.1560 -26.4569 12.3327 556943.8927 33.9675 33.9483 PRESSURE: 183480 42.9574 83.6514 -23.1494 41.1256 112.939 -151.447 37.6646 -142.92 183.966 GPRESSURE: 183480 43.1735 80.9582 -102.531 52.0905 181.008 -167.599 21.5882 -175.465 206.893 PRESSAVG: 183480 -82.2853 37.5707 -3.40206 -6.17435 -85.6505 -106.243 71.4211 -114.652 173.706 GPRESSAVG: 183480 -84.3045 41.7882 1.7319 -13.8613 -76.1691 -89.6672 60.0399 -122.485 165.975 TIMING: 183480 CPU: 556.755, 0.0029082/step Wall: 556.755, 0.0029082/step, 0.255696 hours remaining, 204.707031 MB of memory in use. ENERGY: 183480 724.3951 2093.5397 1975.6487 117.4387 -206291.2924 17970.3936 109.2032 0.0000 34322.6355 -148978.0380 299.7481 -183300.6735 -148882.0759 299.6991 113.2873 143.6912 557099.9922 1.9235 1.8339 PRESSURE: 183520 -207.259 -58.9571 -80.532 -36.997 -55.4591 1.02455 -73.8854 99.3044 -124.649 GPRESSURE: 183520 -191.459 -106.995 -11.3591 -42.5289 -74.1006 14.5878 -120.687 90.2653 -13.6411 PRESSAVG: 183520 -7.3526 -44.8578 -147.087 -60.4837 -111.557 -74.1784 -120.166 -19.8971 72.4724 GPRESSAVG: 183520 -11.5158 -50.3045 -153.487 -65.8119 -111.497 -80.2474 -126.335 -17.3356 77.3915 TIMING: 183520 CPU: 556.871, 0.00290459/step Wall: 556.871, 0.00290459/step, 0.255345 hours remaining, 204.707031 MB of memory in use. ENERGY: 183520 714.8344 2119.8664 2019.4292 114.3731 -205821.3656 17577.8329 115.4431 0.0000 34194.5792 -148965.0075 298.6298 -183159.5867 -148868.5847 298.3804 -129.1223 -93.0670 557755.3428 -15.4791 -15.2072 PRESSURE: 183560 -248.967 -50.6056 -102.587 12.9494 -236.388 187.973 -84.3759 276.234 310.33 GPRESSURE: 183560 -220.766 32.2529 -104.363 -17.0276 -182.961 159.138 -75.7725 252.442 340.139 PRESSAVG: 183560 -69.8569 -45.2514 -46.5662 8.21159 -121.623 44.5216 -20.1164 151.677 203.198 GPRESSAVG: 183560 -65.091 -41.5989 -37.8101 14.89 -119.72 47.1001 -16.3802 159.92 198.152 TIMING: 183560 CPU: 556.989, 0.00295255/step Wall: 556.989, 0.00295255/step, 0.259529 hours remaining, 204.707031 MB of memory in use. ENERGY: 183560 717.4955 2072.1484 2008.4712 135.6419 -205984.6712 17585.3722 118.1939 0.0000 34331.0863 -149016.2617 299.8219 -183347.3480 -148919.8297 298.8659 -58.3417 -21.1961 557146.2428 3.9058 4.4470 PRESSURE: 183600 -263.896 -161.868 31.9026 -110.264 -205.495 67.2755 4.52272 23.4697 -176.553 GPRESSURE: 183600 -251.242 -125.986 -20.3855 -160.757 -225.822 53.8965 35.9321 0.75109 -79.9991 PRESSAVG: 183600 -124.259 -177.052 -70.3201 -121.99 -49.4548 -23.9492 -78.1789 -7.63009 192.19 GPRESSAVG: 183600 -121.497 -173.42 -75.1423 -122.773 -57.6629 -25.1111 -67.8809 -14.01 195.866 TIMING: 183600 CPU: 557.107, 0.00293714/step Wall: 557.107, 0.00293714/step, 0.258142 hours remaining, 204.707031 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: 183600 737.4111 2094.0781 1966.1053 114.5562 -205846.1539 17458.8427 113.8658 0.0000 34397.7270 -148963.5678 300.4039 -183361.2947 -148866.7567 299.2693 -215.3145 -185.6876 557870.2011 6.1589 5.5685 PRESSURE: 183640 -296.212 -66.719 -57.3081 -46.0337 -306.89 241.254 -138.15 82.2544 -204.25 GPRESSURE: 183640 -260.452 -179.975 -70.6867 -50.7475 -263.199 231.924 -140.372 68.4844 -177.161 PRESSAVG: 183640 -52.8505 -115.698 3.90523 -89.8631 68.1827 140.955 -55.0847 39.9803 -136.521 GPRESSAVG: 183640 -59.5536 -120.739 6.7415 -92.9569 76.0142 138.306 -63.3674 43.0459 -137.633 TIMING: 183640 CPU: 557.225, 0.00296056/step Wall: 557.225, 0.00296056/step, 0.260167 hours remaining, 204.707031 MB of memory in use. ENERGY: 183640 752.8286 2071.3852 2004.0704 111.1795 -205963.8465 17453.2485 105.2359 0.0000 34544.1004 -148921.7980 301.6822 -183465.8984 -148824.3584 299.6255 -269.1174 -233.6040 558426.4001 -40.3963 -40.3909 PRESSURE: 183680 216.892 -16.7155 114.116 -0.897201 141.858 41.4544 37.8459 -113.528 -88.2174 GPRESSURE: 183680 171.586 50.8677 120.484 2.28189 163.658 94.1636 -0.469505 -126.64 30.5221 PRESSAVG: 183680 45.3911 -98.9134 58.8872 -73.465 15.1803 181.54 -7.68094 6.73505 -19.6846 GPRESSAVG: 183680 52.6463 -96.8841 54.4208 -74.8272 1.33189 183.768 -5.87127 5.62168 -14.3652 TIMING: 183680 CPU: 557.343, 0.0029472/step Wall: 557.343, 0.00294719/step, 0.25896 hours remaining, 204.707031 MB of memory in use. ENERGY: 183680 740.2344 2124.4459 2013.7436 109.5879 -206165.2113 17895.7274 109.2653 0.0000 34240.4841 -148931.7227 299.0307 -183172.2068 -148840.8795 299.4290 90.1776 121.9222 558147.8043 13.6289 13.2043 PRESSURE: 183720 -35.179 66.0899 35.6389 98.5844 32.6907 191.75 -26.7243 45.0484 153.116 GPRESSURE: 183720 -4.97926 40.6628 47.6351 77.2736 12.3436 164.24 -38.1193 81.2024 253.771 PRESSAVG: 183720 -13.6215 -26.3555 62.3543 -7.23101 -42.9032 93.5449 -19.0309 -60.7828 -21.818 GPRESSAVG: 183720 -16.5872 -21.3 78.2908 -12.9062 -39.8669 89.9931 -23.8489 -62.7881 -21.0274 TIMING: 183720 CPU: 557.461, 0.00295695/step Wall: 557.461, 0.00295695/step, 0.259784 hours remaining, 204.707031 MB of memory in use. ENERGY: 183720 720.1825 2129.0758 1984.3085 129.6369 -206632.0440 18198.7340 111.0200 0.0000 34385.9260 -148973.1604 300.3008 -183359.0863 -148872.3613 299.6905 50.2092 87.0451 557409.2820 -26.1142 -25.8272 PRESSURE: 183760 78.0756 -117.196 151.382 -100.126 167.475 55.4654 99.1463 -8.77896 118.83 GPRESSURE: 183760 80.6041 -158.409 141.561 -30.9244 207.119 1.65145 64.5746 21.9102 179.25 PRESSAVG: 183760 -80.4214 -33.9808 159.391 -13.8114 55.6243 138.482 97.9997 24.3105 43.345 GPRESSAVG: 183760 -77.4356 -41.9688 141.009 2.79107 59.0263 137.367 104.254 23.392 37.4204 TIMING: 183760 CPU: 557.579, 0.00295185/step Wall: 557.579, 0.00295184/step, 0.259303 hours remaining, 204.707031 MB of memory in use. ENERGY: 183760 725.2387 2056.9147 2007.3236 119.1148 -206302.7344 17973.0824 104.4267 0.0000 34351.7502 -148964.8832 300.0024 -183316.6334 -148871.3950 299.2394 121.4601 155.6577 557352.9673 6.1826 6.3371 PRESSURE: 183800 -187.864 3.50612 -1.07579 40.285 295.418 -225.164 -8.6332 -247.969 -84.3825 GPRESSURE: 183800 -141.739 -51.1662 -34.9125 -39.6516 315.493 -252.528 -57.0286 -196.37 -45.8406 PRESSAVG: 183800 -170.478 -57.2665 50.8208 -24.6689 53.9885 -189.262 41.9493 -222.405 27.5663 GPRESSAVG: 183800 -172.223 -60.2257 56.6769 -26.6251 55.0535 -185.563 44.3598 -216.828 27.9803 TIMING: 183800 CPU: 557.697, 0.00293796/step Wall: 557.697, 0.00293796/step, 0.258051 hours remaining, 204.707031 MB of memory in use. ENERGY: 183800 714.7233 2093.7560 1989.8898 125.0267 -206219.1608 17896.4493 113.2146 0.0000 34343.9130 -148942.1882 299.9339 -183286.1012 -148844.2379 299.4171 7.7239 42.6376 557907.7011 -29.6411 -29.7299 PRESSURE: 183840 10.9962 37.7791 96.5751 57.8383 142.665 221.407 -12.1794 139.554 40.1414 GPRESSURE: 183840 33.0064 76.9642 101.992 75.7212 193.737 214.823 31.3903 182.133 56.1066 PRESSAVG: 183840 -84.3151 -37.4573 28.7153 -6.98084 254.941 35.0024 -39.9978 -31.5089 -126.776 GPRESSAVG: 183840 -85.0295 -34.8145 32.7928 -12.1457 259.286 28.5789 -46.4842 -27.9304 -129.32 TIMING: 183840 CPU: 557.813, 0.00290565/step Wall: 557.813, 0.00290565/step, 0.255181 hours remaining, 204.707031 MB of memory in use. ENERGY: 183840 722.3816 2130.4747 1998.8233 120.9736 -206512.9763 18083.6099 126.1813 0.0000 34375.9247 -148954.6071 300.2135 -183330.5319 -148869.0131 299.6492 64.6009 94.2832 556283.2974 14.6166 14.9788 PRESSURE: 183880 11.0761 -32.4891 340.803 -27.0497 42.8739 26.1172 153.58 -39.8954 182.586 GPRESSURE: 183880 29.8145 3.65666 363.73 -94.2894 131.454 -70.8671 271.213 35.8673 176.594 PRESSAVG: 183880 -46.0006 -64.2941 179.073 -64.8585 80.1929 41.9097 24.9257 -40.1297 -70.3561 GPRESSAVG: 183880 -45.9806 -57.7113 178.004 -64.5726 76.1455 44.4411 24.2808 -41.3915 -66.5033 TIMING: 183880 CPU: 557.93, 0.00292068/step Wall: 557.93, 0.00292068/step, 0.256468 hours remaining, 204.707031 MB of memory in use. ENERGY: 183880 740.7602 2050.9731 2003.4079 119.8652 -206346.5370 18040.6086 117.6995 0.0000 34352.8903 -148920.3322 300.0123 -183273.2224 -148823.6367 299.8846 78.8454 112.6208 556369.7853 -12.0546 -12.1128 PRESSURE: 183920 -44.3762 10.195 87.9901 5.11765 108.946 -197.035 -23.1112 -145.811 -72.8502 GPRESSURE: 183920 -58.318 67.842 109.809 -24.1161 162.3 -215.829 66.0296 -87.2196 -6.55215 PRESSAVG: 183920 -9.69267 90.8054 260.359 91.3017 136.569 -73.1252 99.9245 -77.2533 -121.676 GPRESSAVG: 183920 -8.18064 85.3353 262.284 84.8401 135.587 -69.2972 100.714 -79.7323 -123.029 TIMING: 183920 CPU: 558.049, 0.00299065/step Wall: 558.049, 0.00299065/step, 0.262579 hours remaining, 204.707031 MB of memory in use. ENERGY: 183920 726.2275 2126.5421 1987.6061 129.5860 -206401.5765 17984.7447 111.9918 0.0000 34392.4015 -148942.4769 300.3574 -183334.8785 -148843.3703 300.5446 -2.7602 32.4768 556429.5864 1.7332 1.4591 PRESSURE: 183960 308.515 -6.42019 -82.4722 35.5559 87.8817 -209.627 -146.911 -20.9098 -277.537 GPRESSURE: 183960 333.39 121.823 -57.8311 -123.941 100.46 -255.719 -110.301 -41.0064 -231.757 PRESSAVG: 183960 6.59408 -51.4081 96.5669 -20.3069 37.5791 -208.496 20.5164 -107.237 -63.6278 GPRESSAVG: 183960 -0.697194 -49.651 89.5855 -18.5024 40.5913 -207.53 21.2965 -106.663 -59.2423 TIMING: 183960 CPU: 558.169, 0.0029822/step Wall: 558.169, 0.0029822/step, 0.261804 hours remaining, 204.707031 MB of memory in use. ENERGY: 183960 751.2983 2070.9303 1976.1424 102.7019 -206666.1251 18229.8793 118.1713 0.0000 34432.7619 -148984.2397 300.7099 -183417.0016 -148884.6066 301.3607 39.6196 67.3643 556840.0036 -6.4849 -6.4494 PRESSURE: 184000 63.3727 -39.6862 146.804 17.6453 -96.9882 -178.284 112.291 43.4611 -60.1967 GPRESSURE: 184000 54.7153 -25.955 248.143 18.2463 -34.4892 -199.784 -18.2882 34.1483 -16.0012 PRESSAVG: 184000 15.2551 -134.326 36.1029 -78.0369 27.2498 -247.047 5.95374 -31.1684 -156.444 GPRESSAVG: 184000 16.8332 -128.297 36.8897 -76.27 26.2641 -250.417 0.270409 -36.6496 -156.404 TIMING: 184000 CPU: 558.285, 0.00290143/step Wall: 558.285, 0.00290143/step, 0.254681 hours remaining, 204.707031 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: 184000 718.6271 2086.1024 1989.7713 115.2110 -206287.1645 17843.1841 114.9335 0.0000 34543.8234 -148875.5117 301.6798 -183419.3351 -148780.7111 301.2348 -31.2707 1.4083 556417.0945 -37.9796 -37.7690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 184000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 184000 WRITING COORDINATES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 184000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 184040 -102.952 241.26 -32.732 259.848 80.9321 -131.076 -29.2838 94.6979 -280.369 GPRESSURE: 184040 -85.2966 235.204 -6.70078 279.425 93.3725 -166.252 -8.18558 95.6049 -208.128 PRESSAVG: 184040 29.8007 125.467 26.1125 162.631 52.5058 -131.842 -7.20965 115.369 35.0903 GPRESSAVG: 184040 31.6105 122.5 33.1781 154.549 54.3016 -131.1 -3.86885 117.258 31.7239 TIMING: 184040 CPU: 558.688, 0.0100813/step Wall: 558.688, 0.0100813/step, 0.884799 hours remaining, 204.832031 MB of memory in use. ENERGY: 184040 762.2947 2077.4082 2014.3259 120.2944 -205943.3477 17632.7248 116.0416 0.0000 34310.1136 -148910.1446 299.6388 -183220.2582 -148814.3769 300.1307 -100.7965 -66.6840 556555.9549 39.1323 39.2120 PRESSURE: 184080 -87.2232 301.948 -41.3154 263.035 -22.7443 -9.08026 -22.4213 194.065 -253.004 GPRESSURE: 184080 -35.3132 187.29 -35.9255 262.384 -10.3264 53.5849 -56.9428 134.782 -234.987 PRESSAVG: 184080 -7.32122 153.787 -18.5612 145.596 40.6984 -11.8305 -1.66476 191.121 -118.983 GPRESSAVG: 184080 -5.30471 145.266 -25.5713 154.402 38.899 -14.289 6.54798 193.292 -119.554 TIMING: 184080 CPU: 558.806, 0.00293809/step Wall: 558.806, 0.00293809/step, 0.257833 hours remaining, 204.832031 MB of memory in use. ENERGY: 184080 739.7580 2117.6309 1980.3321 99.6192 -205914.0064 17740.0455 115.9827 0.0000 34208.8495 -148911.7886 298.7544 -183120.6381 -148810.4203 299.9880 -120.9905 -93.5422 558173.4649 -28.5353 -28.6533 PRESSURE: 184120 -223.798 -43.1084 -157.064 -91.4864 28.0401 -220.12 -154.304 -36.6451 -171.687 GPRESSURE: 184120 -187.442 -78.4723 -152.538 -124.909 45.3889 -154.877 -151.451 -107.974 -124.266 PRESSAVG: 184120 -30.9567 100.555 -96.8857 54.9671 81.7197 -88.4173 -87.2499 116.681 -56.1161 GPRESSAVG: 184120 -31.8781 113.299 -102.952 54.672 80.7695 -84.718 -88.3216 116.937 -54.4286 TIMING: 184120 CPU: 558.925, 0.00299471/step Wall: 558.925, 0.00299471/step, 0.262769 hours remaining, 204.832031 MB of memory in use. ENERGY: 184120 760.4819 2127.9946 2009.7020 110.6009 -206107.3545 17726.5648 121.4329 0.0000 34300.0493 -148950.5282 299.5509 -183250.5774 -148856.6919 299.0082 -122.4816 -88.7733 558024.3535 -1.7844 -1.8457 PRESSURE: 184160 70.3307 48.3219 -102.81 -20.2 -164.89 4.07467 -108.819 70.1268 -23.3001 GPRESSURE: 184160 126.304 69.9816 -127.292 -119.562 -145.268 57.3095 -60.1755 82.9098 3.81449 PRESSAVG: 184160 -51.4333 35.4383 -79.5207 -17.2596 21.8358 -0.109136 -76.33 131.82 12.1442 GPRESSAVG: 184160 -51.7525 26.4812 -70.0225 -17.0958 27.6388 0.443751 -81.8001 134.439 8.16866 TIMING: 184160 CPU: 559.042, 0.00292702/step Wall: 559.042, 0.00292702/step, 0.256797 hours remaining, 204.832031 MB of memory in use. ENERGY: 184160 768.1511 2148.8582 2010.9299 107.9563 -206083.3922 17726.3278 121.5446 0.0000 34249.2400 -148950.3843 299.1071 -183199.6243 -148857.8472 299.9418 -39.2863 -5.0496 557600.2232 -5.8178 -5.3150 PRESSURE: 184200 -58.5894 209.699 -4.98705 172.518 55.4074 83.7906 -85.6017 38.3226 163.677 GPRESSURE: 184200 -61.9609 213.525 74.495 189.677 105.55 203.202 -101.172 -2.81983 215.966 PRESSAVG: 184200 -40.4895 92.4531 1.00583 34.9309 -43.3894 162.753 -41.9711 171.352 -5.07557 GPRESSAVG: 184200 -36.9305 84.9506 4.37033 45.2845 -45.9325 171.606 -46.9706 158.212 -6.42835 TIMING: 184200 CPU: 559.159, 0.00292591/step Wall: 559.159, 0.00292591/step, 0.256667 hours remaining, 204.832031 MB of memory in use. ENERGY: 184200 750.7378 2081.7161 1965.8187 132.5431 -206345.4676 18036.4122 117.1164 0.0000 34317.3094 -148943.8139 299.7016 -183261.1233 -148846.1895 299.7253 53.4983 86.5182 557983.8220 -29.6515 -29.7638 PRESSURE: 184240 -165.793 40.8344 43.333 30.1593 -72.4529 121.519 -32.3543 73.6998 215.851 GPRESSURE: 184240 -114.974 -21.7974 70.1432 -74.1674 -87.467 200.806 -22.608 11.7995 284.884 PRESSAVG: 184240 -21.9076 6.67764 12.6654 -21.5015 3.74715 -30.3428 -66.7079 -80.4368 36.7243 GPRESSAVG: 184240 -22.4064 14.4625 5.90761 -36.1192 -3.93327 -31.6469 -54.8439 -86.3145 44.6736 TIMING: 184240 CPU: 559.276, 0.00290817/step Wall: 559.276, 0.00290816/step, 0.255078 hours remaining, 204.832031 MB of memory in use. ENERGY: 184240 741.9870 2049.3397 1979.2079 118.6169 -206189.4082 17750.3310 120.0682 0.0000 34460.1509 -148969.7065 300.9491 -183429.8575 -148873.5704 300.1510 -7.4651 27.4813 557355.3287 6.1879 6.1113 PRESSURE: 184280 63.5406 -53.7197 71.3894 2.55433 73.8729 99.7322 -29.3084 74.3784 -187.532 GPRESSURE: 184280 104.292 8.83632 -5.12931 -37.0475 130.352 117.42 -2.08688 78.3275 -174.459 PRESSAVG: 184280 -25.0839 83.5184 59.487 103.015 84.7701 26.5378 -29.3261 -14.9218 -54.5399 GPRESSAVG: 184280 -26.0708 89.8567 59.0562 111.839 91.8377 16.2322 -37.2323 -9.19538 -60.4066 TIMING: 184280 CPU: 559.394, 0.00296283/step Wall: 559.394, 0.00296283/step, 0.25984 hours remaining, 204.832031 MB of memory in use. ENERGY: 184280 715.3114 2107.0924 2005.9609 115.5089 -206149.1462 17733.4819 126.3185 0.0000 34392.9694 -148952.5028 300.3624 -183345.4722 -148853.3125 299.5225 -16.7063 20.0618 557495.5539 1.7154 1.7868 LDB: ============= START OF LOAD BALANCING ============== 562.804 LDB: ============== END OF LOAD BALANCING =============== 562.804 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 562.806 PRESSURE: 184320 57.7581 -245.549 -36.9587 -84.5257 -10.1593 3.32292 -102.531 93.6541 -87.7335 GPRESSURE: 184320 111.716 -267.293 -48.2371 -51.9714 2.18747 -9.73534 -94.5947 68.194 -62.2571 PRESSAVG: 184320 -4.07406 -150.182 49.3352 -44.5143 86.8965 50.861 -38.9319 72.4583 -132.707 GPRESSAVG: 184320 -4.05433 -147.3 50.8138 -52.08 83.0835 49.8731 -30.1464 84.2549 -128.883 TIMING: 184320 CPU: 559.514, 0.00299785/step Wall: 559.514, 0.00299785/step, 0.262878 hours remaining, 205.527344 MB of memory in use. ENERGY: 184320 736.1734 2089.1891 2005.6537 140.4567 -205829.8948 17775.4533 113.7522 0.0000 34077.3077 -148891.9087 297.6056 -182969.2164 -148793.2481 299.4032 -13.3782 17.2154 557499.3586 -16.6283 -16.6179 PRESSURE: 184360 143.398 -303.429 -40.4139 -95.3423 -28.8776 -214.74 -86.9728 -77.8316 -138.965 GPRESSURE: 184360 164.89 -287.27 -89.3729 -71.482 3.87444 -183.468 -96.9103 -132.18 -92.3765 PRESSAVG: 184360 57.6257 -94.0208 9.41917 96.4969 109.95 -92.356 -40.4211 24.1964 -61.3266 GPRESSAVG: 184360 60.1478 -98.4385 -1.10551 96.0073 109.499 -87.4801 -41.6191 22.3953 -64.4983 TIMING: 184360 CPU: 559.633, 0.00295701/step Wall: 559.633, 0.00295701/step, 0.259264 hours remaining, 205.527344 MB of memory in use. ENERGY: 184360 749.6932 2091.0710 1991.8106 122.8398 -206041.6293 17801.5596 111.1575 0.0000 34265.6776 -148907.8200 299.2507 -183173.4976 -148812.5668 299.5449 -8.1480 25.4625 556764.2712 35.4165 35.0495 LDB: ============= START OF LOAD BALANCING ============== 563.103 LDB: Largest compute 4820 load 0.028442 is 24.2% of average load 0.117643 LDB: Average compute 0.001716 is 1.5% of average load 0.117643 LDB: TIME 563.105 LOAD: AVG 0.117643 MAX 0.160491 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.527 MB LDB: TIME 563.105 LOAD: AVG 0.117643 MAX 0.160491 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.527 MB LDB: TIME 563.106 LOAD: AVG 0.117643 MAX 0.160491 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 563.107 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 563.111 PRESSURE: 184400 123.977 -98.7706 8.83228 98.5316 246.98 -64.0455 -14.414 88.6673 22.1574 GPRESSURE: 184400 76.6227 -92.0658 -11.0295 56.4297 315.23 17.4884 -60.2981 48.4408 100.894 PRESSAVG: 184400 94.2752 -185.654 97.867 17.0285 1.9482 -130.109 68.9395 16.6177 -81.1586 GPRESSAVG: 184400 89.0603 -181.095 95.5661 19.6654 4.7154 -140.898 69.6577 14.8828 -79.8283 TIMING: 184400 CPU: 559.761, 0.00320056/step Wall: 559.761, 0.00320057/step, 0.280583 hours remaining, 206.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 184400 717.7034 2135.1813 1987.2367 123.7974 -206250.8756 17911.0903 119.9004 0.0000 34380.6739 -148875.2925 300.2550 -183255.9663 -148777.4686 299.7988 131.0381 164.2490 556002.1864 5.0216 4.6491 PRESSURE: 184440 97.9511 -42.0517 148.682 122.942 329.433 -154.597 124.15 -25.7237 233.867 GPRESSURE: 184440 121.281 22.7347 74.7077 95.1799 370.324 -101.714 157.554 -47.8369 272.172 PRESSAVG: 184440 29.9416 -95.9414 19.3488 96.9394 102.194 -66.6841 6.53522 66.9314 13.5481 GPRESSAVG: 184440 28.7215 -96.0904 33.4122 97.9288 102.57 -51.4064 2.16684 59.8883 14.9515 TIMING: 184440 CPU: 559.878, 0.00293616/step Wall: 559.878, 0.00293616/step, 0.257371 hours remaining, 206.613281 MB of memory in use. ENERGY: 184440 755.3526 2128.2449 1982.8397 122.9844 -206395.2289 17975.0711 111.5432 0.0000 34397.0949 -148922.0980 300.3984 -183319.1929 -148831.9080 299.6410 220.4169 254.5923 556428.5733 48.5613 48.7477 PRESSURE: 184480 83.409 -73.9558 219.187 27.5603 97.514 -246.149 183.994 -104.326 -348.335 GPRESSURE: 184480 83.2392 -28.2845 240.553 -8.0911 108.379 -176.798 204.894 -95.2644 -258.438 PRESSAVG: 184480 18.82 -20.5057 212.726 98.9029 122.338 -125.583 168.152 12.6159 -54.6051 GPRESSAVG: 184480 26.1914 -31.7627 213.543 110.264 119.855 -136.701 160.829 24.8843 -59.5894 TIMING: 184480 CPU: 559.997, 0.00296748/step Wall: 559.997, 0.00296748/step, 0.260083 hours remaining, 206.871094 MB of memory in use. ENERGY: 184480 747.4410 2072.5048 1978.2582 116.6952 -205850.5778 17733.0380 127.7111 0.0000 34189.0550 -148885.8744 298.5815 -183074.9294 -148790.9802 299.4474 -55.8040 -22.2733 557880.2756 28.8510 28.8190 PRESSURE: 184520 140.321 80.1513 36.0814 79.1595 -13.8694 -154.639 -49.6979 -77.2042 -225.012 GPRESSURE: 184520 161.199 56.905 -23.135 142.521 -19.2403 -118.852 -50.4136 -44.8238 -141.08 PRESSAVG: 184520 107.479 9.01668 140.083 73.6654 76.2907 -212.339 82.8993 -96.8275 -157.436 GPRESSAVG: 184520 101.727 15.2075 131.427 74.5069 83.4914 -212.958 88.853 -97.7698 -159.747 TIMING: 184520 CPU: 560.114, 0.00293497/step Wall: 560.114, 0.00293497/step, 0.257201 hours remaining, 206.871094 MB of memory in use. ENERGY: 184520 711.4920 2108.1121 1989.3997 111.9174 -206125.6340 17797.5826 119.6155 0.0000 34359.0440 -148928.4707 300.0661 -183287.5147 -148824.4448 299.7181 -32.8536 0.2930 556777.8437 8.7776 8.4907 PRESSURE: 184560 -16.3395 -185.747 231.33 -259.822 212.185 2.65159 227.215 35.4536 -206.242 GPRESSURE: 184560 35.6496 -266.314 216.828 -182.545 227.542 -53.4094 213.039 73.8033 -188.015 PRESSAVG: 184560 124.123 -6.17834 138.265 -58.3526 44.3321 -101.226 98.7774 -45.5275 -186.492 GPRESSAVG: 184560 126.552 -12.7071 139.412 -63.1073 39.4176 -98.5036 107.448 -43.8024 -183.983 TIMING: 184560 CPU: 560.232, 0.00293943/step Wall: 560.232, 0.00293943/step, 0.25756 hours remaining, 206.871094 MB of memory in use. ENERGY: 184560 731.1896 2090.8668 1961.6020 122.7108 -206249.3996 17934.0255 115.0725 0.0000 34349.3170 -148944.6154 299.9811 -183293.9325 -148850.4785 300.2551 -3.4655 25.0589 556690.3712 -6.0126 -6.0043 PRESSURE: 184600 93.3473 -17.8715 32.5713 -96.1139 -103.269 -44.1555 5.70227 -103.476 -367.793 GPRESSURE: 184600 120.37 -63.0032 45.7251 -71.7853 -79.1685 -14.4446 6.23459 -58.4897 -320.589 PRESSAVG: 184600 69.7227 -157.095 122.381 -230.954 110.74 -29.9744 102.356 -33.1067 -106.064 GPRESSAVG: 184600 69.8395 -143.312 122.014 -236.333 109.9 -27.7613 90.3294 -36.4389 -105.685 TIMING: 184600 CPU: 560.349, 0.0029286/step Wall: 560.349, 0.0029286/step, 0.256578 hours remaining, 206.871094 MB of memory in use. ENERGY: 184600 756.8012 2115.6103 1990.2552 119.0141 -206398.1122 17900.3749 120.4711 0.0000 34415.6284 -148979.9570 300.5602 -183395.5854 -148878.9704 299.9833 -125.9051 -93.1293 557620.7408 24.7995 24.6849 PRESSURE: 184640 155.047 -180.307 30.9599 -273.976 -153.876 231.983 -12.4179 80.878 -210.634 GPRESSURE: 184640 177.382 -143.772 7.4474 -187.211 -113.58 196.049 31.9897 64.9065 -163.876 PRESSAVG: 184640 60.4382 -30.3206 146.801 -114.956 34.0548 100.573 112.286 -24.504 -92.499 GPRESSAVG: 184640 54.7519 -36.958 153.158 -107.362 33.1943 105.729 122.013 -29.7355 -87.1683 TIMING: 184640 CPU: 560.467, 0.002959/step Wall: 560.467, 0.002959/step, 0.259209 hours remaining, 206.871094 MB of memory in use. ENERGY: 184640 734.7526 2101.2857 1965.9823 113.4967 -206157.3609 17917.3325 116.6894 0.0000 34263.9858 -148943.8359 299.2359 -183207.8217 -148845.9848 299.6765 -69.8207 -33.3579 557587.6555 0.6647 0.2593 PRESSURE: 184680 -5.41067 59.8217 -142.851 -22.0537 -255.571 387.992 -98.9065 148.948 -118.702 GPRESSURE: 184680 -1.69766 131.171 -229.97 -74.2896 -236.73 385.722 -37.9725 57.1995 -45.3415 PRESSAVG: 184680 47.8333 -140.006 -5.95723 -241.25 -78.8204 216.267 -13.451 26.2029 -11.3895 GPRESSAVG: 184680 53.5904 -135.399 -10.5174 -244.761 -78.3111 200.813 -16.741 24.8731 -18.1892 TIMING: 184680 CPU: 560.584, 0.0029225/step Wall: 560.584, 0.0029225/step, 0.255978 hours remaining, 206.871094 MB of memory in use. ENERGY: 184680 756.5786 2074.5048 1961.4929 122.6408 -205762.9958 17617.9977 123.2444 0.0000 34145.1347 -148961.4019 298.1980 -183106.5366 -148868.1932 298.4393 -126.5615 -94.5898 558029.3359 -14.1255 -14.3033 PRESSURE: 184720 -129.463 71.3519 -55.4522 59.731 -25.7401 -48.0683 82.3882 -125.974 -68.3428 GPRESSURE: 184720 -118.429 81.0849 -98.2379 10.4852 -28.9806 -16.5069 153.38 -142.657 20.8719 PRESSAVG: 184720 93.1761 27.0936 47.6644 -19.9138 -31.2075 125.333 116.27 -39.7914 -3.73296 GPRESSAVG: 184720 87.5632 13.2869 52.4338 -23.5976 -31.1031 130.202 105.302 -29.7307 1.78484 TIMING: 184720 CPU: 560.7, 0.00290228/step Wall: 560.7, 0.00290228/step, 0.254176 hours remaining, 206.871094 MB of memory in use. ENERGY: 184720 737.0517 2049.1884 1984.1520 121.8429 -205871.5648 17660.1116 120.4336 0.0000 34224.6792 -148974.1055 298.8926 -183198.7847 -148876.4899 298.7440 -74.5154 -42.1793 558353.0499 19.4119 19.4150 PRESSURE: 184760 156.409 199.855 -208.221 272.668 -9.9918 -2.09639 14.4233 36.6506 -177.855 GPRESSURE: 184760 252.821 174.73 -212.702 265.263 -19.6749 -12.0355 64.1939 -13.8406 -159.57 PRESSAVG: 184760 63.2163 55.096 -226.811 96.3467 -12.0164 -27.8451 -34.1036 -37.0162 -33.7781 GPRESSAVG: 184760 70.241 72.8302 -222.939 86.9978 -15.2074 -26.3619 -37.5183 -40.6254 -35.1274 TIMING: 184760 CPU: 560.815, 0.00287006/step Wall: 560.815, 0.00287006/step, 0.251322 hours remaining, 206.871094 MB of memory in use. ENERGY: 184760 739.6871 2071.5211 1969.7890 118.0172 -205909.7815 17745.7508 111.3794 0.0000 34185.4226 -148968.2143 298.5498 -183153.6369 -148871.3706 298.5034 -10.4794 24.5254 558969.5614 5.8073 6.6354 PRESSURE: 184800 -239.118 -5.55548 -253.563 42.8783 -104.933 -12.3387 -65.2364 -8.5371 -36.7563 GPRESSURE: 184800 -206.301 -66.5228 -259.318 45.3826 -68.2934 29.8651 -17.4885 4.62534 -0.059636 PRESSAVG: 184800 -39.5713 97.3699 -174.96 172.019 -4.9055 -37.2484 38.1337 -9.72913 38.3843 GPRESSAVG: 184800 -44.632 83.3848 -184.826 182.727 -2.83273 -29.5783 47.0367 -12.7447 41.556 TIMING: 184800 CPU: 560.932, 0.00292517/step Wall: 560.932, 0.00292517/step, 0.256115 hours remaining, 206.871094 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: 184800 742.6753 2093.8712 1970.7239 105.1582 -205935.7535 17735.7788 109.4622 0.0000 34259.1617 -148918.9221 299.1938 -183178.0838 -148823.7464 298.9802 -126.9358 -91.5513 558122.0252 -2.0308 -1.9696 PRESSURE: 184840 70.8785 98.2822 -45.8776 53.9805 62.2351 232.494 76.0574 135.884 306.041 GPRESSURE: 184840 102.726 71.3847 -38.8406 -32.6756 103.785 258.715 46.6126 71.1891 326.225 PRESSAVG: 184840 -105.752 67.6375 -132.448 62.1184 -91.0213 26.7775 36.784 -11.8466 7.56938 GPRESSAVG: 184840 -104.128 76.3473 -127.563 53.166 -86.5037 19.1533 43.9428 -13.4233 2.67678 TIMING: 184840 CPU: 561.047, 0.00286376/step Wall: 561.047, 0.00286376/step, 0.250706 hours remaining, 206.871094 MB of memory in use. ENERGY: 184840 690.4745 2065.6893 1972.3417 97.7134 -206454.5248 18074.5877 108.3732 0.0000 34439.9501 -149005.3949 300.7726 -183445.3450 -148914.6640 298.8321 146.3847 177.5786 556844.9103 -63.0680 -62.6518 PRESSURE: 184880 134.053 -132.196 31.6487 -128.694 230.134 84.2582 121.955 32.735 -95.8126 GPRESSURE: 184880 141.68 -117.468 41.5425 -118.186 261.442 28.7702 102.127 -12.2459 -36.2586 PRESSAVG: 184880 94.4328 -2.91402 -19.6346 -27.2177 -42.8003 148.719 71.6301 66.0977 -106.232 GPRESSAVG: 184880 95.4948 -10.0717 -22.4004 -10.2531 -46.7715 154.699 64.9238 60.8844 -103.859 TIMING: 184880 CPU: 561.163, 0.00290642/step Wall: 561.163, 0.00290642/step, 0.254409 hours remaining, 206.871094 MB of memory in use. ENERGY: 184880 741.8380 2018.3293 1966.8354 117.6840 -206301.0226 18003.5208 101.3817 0.0000 34366.2072 -148985.2261 300.1286 -183351.4333 -148888.6614 300.1572 89.4581 122.2879 557608.5269 -18.1998 -18.3785 PRESSURE: 184920 88.6888 13.3059 45.1794 -57.5806 159.231 -51.099 87.9335 4.67625 -56.4879 GPRESSURE: 184920 158.106 -20.3545 57.6841 62.5269 190.262 -59.9014 28.3732 -26.1165 -52.4617 PRESSAVG: 184920 -16.506 117.276 -8.7793 91.7925 88.9483 -25.0602 75.2924 -33.2611 -160.804 GPRESSAVG: 184920 -23.9479 122.143 -0.955795 75.8993 91.2638 -28.0084 72.8414 -22.4814 -156.282 TIMING: 184920 CPU: 561.28, 0.00292543/step Wall: 561.28, 0.00292543/step, 0.25604 hours remaining, 206.871094 MB of memory in use. ENERGY: 184920 757.7254 2067.7167 1981.0313 116.9084 -206263.3903 18039.5080 118.1422 0.0000 34167.4694 -149014.8888 298.3930 -183182.3582 -148923.2903 299.3163 63.8107 98.6355 557027.2006 -29.4539 -29.6555 PRESSURE: 184960 -180.717 58.4588 65.1033 -28.1489 -255.834 -104.491 -17.2547 -2.75681 368.429 GPRESSURE: 184960 -181.266 22.1964 14.4606 42.7834 -149.584 -148.472 4.65826 46.0465 360.989 PRESSAVG: 184960 80.0319 -4.47565 34.5836 -82.9725 11.2947 -63.6192 1.09354 18.0015 -94.9392 GPRESSAVG: 184960 86.2618 -5.56198 27.6123 -77.0828 7.20229 -55.483 12.3332 13.838 -95.8069 TIMING: 184960 CPU: 561.396, 0.00289764/step Wall: 561.396, 0.00289764/step, 0.253576 hours remaining, 206.871094 MB of memory in use. ENERGY: 184960 722.7371 2046.8773 1991.0825 117.3155 -206018.6266 17903.9192 110.4250 0.0000 34101.7696 -149024.5005 297.8192 -183126.2701 -148926.1882 298.8876 -22.7075 10.0462 557860.9941 -1.2042 -0.7809 PRESSURE: 185000 -8.88068 -88.6946 175.314 -173.404 -192.972 -232.614 61.2752 -98.0593 -24.3131 GPRESSURE: 185000 16.8968 -65.4388 181.858 -248.04 -124.843 -175.412 54.4531 -66.524 -23.6028 PRESSAVG: 185000 26.3106 130.18 127.211 42.641 -29.1745 -102.91 14.6931 19.331 -48.6055 GPRESSAVG: 185000 22.9426 130.118 130.446 48.5743 -23.3292 -102.065 6.78571 20.17 -52.3843 TIMING: 185000 CPU: 561.513, 0.00292857/step Wall: 561.513, 0.00292856/step, 0.256249 hours remaining, 206.871094 MB of memory in use. ENERGY: 185000 702.2296 2077.9667 1973.6934 119.0713 -205839.8939 17679.6089 111.1798 0.0000 34158.8574 -149017.2868 298.3178 -183176.1442 -148917.1535 298.7828 -75.3887 -43.8498 558102.0067 -17.1565 -17.5903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 185040 -20.2244 16.3423 -56.3644 -75.2287 95.9838 -17.0409 -135.24 51.2408 88.227 GPRESSURE: 185040 -28.0283 7.35504 -138.995 -73.3897 141.869 4.81996 -78.0946 32.4019 137.968 PRESSAVG: 185040 9.12163 9.41446 6.60661 -84.4402 2.77767 -79.6748 -78.4143 27.3912 -4.0923 GPRESSAVG: 185040 10.2263 16.2911 4.49976 -95.6029 0.0555301 -87.3245 -80.2763 29.6776 -2.57453 TIMING: 185040 CPU: 561.888, 0.0093848/step Wall: 561.888, 0.0093848/step, 0.821066 hours remaining, 206.871094 MB of memory in use. ENERGY: 185040 722.0599 2056.7880 1967.1867 136.5324 -206171.3956 17914.0198 112.2863 0.0000 34361.9647 -148900.5579 300.0916 -183262.5226 -148808.4633 299.1949 54.6621 83.9362 557800.7443 2.6023 2.5691 PRESSURE: 185080 -80.8479 59.6822 138.133 -10.048 72.0253 -15.059 74.3194 -43.023 36.0018 GPRESSURE: 185080 -24.9576 95.0625 106.652 56.5041 89.8072 -25.8391 99.4646 -29.7371 43.932 PRESSAVG: 185080 -154.344 144.966 64.222 64.1851 -54.6989 -72.3214 0.730587 -53.4684 202.02 GPRESSAVG: 185080 -150.14 136.044 59.6458 68.8136 -54.0288 -72.563 9.31675 -45.4721 195.397 TIMING: 185080 CPU: 562.004, 0.00288655/step Wall: 562.004, 0.00288655/step, 0.252509 hours remaining, 206.871094 MB of memory in use. ENERGY: 185080 690.5394 2068.8159 1998.5935 114.7855 -206089.8909 17839.4852 111.6332 0.0000 34403.9063 -148862.1319 300.4579 -183266.0382 -148769.0592 299.3126 9.0597 36.2605 558100.0961 -2.3409 -2.9239 PRESSURE: 185120 -67.9857 86.6008 -37.8655 81.603 165.578 36.7044 -61.5653 -83.7264 -145.816 GPRESSURE: 185120 16.1881 105.031 -92.3931 97.6402 176.353 39.3208 -109.798 -124.886 -143.602 PRESSAVG: 185120 61.6317 32.236 72.2709 -6.54692 -6.14119 34.8106 28.7652 -36.2059 -6.76018 GPRESSAVG: 185120 59.5701 31.5254 80.3596 -5.17043 -6.75507 39.7953 22.5847 -48.9834 -3.45839 TIMING: 185120 CPU: 562.12, 0.00290985/step Wall: 562.12, 0.00290985/step, 0.254515 hours remaining, 206.871094 MB of memory in use. ENERGY: 185120 762.3452 2104.3992 1979.3557 113.3561 -206104.4011 17883.6282 112.1021 0.0000 34321.9781 -148827.2366 299.7424 -183149.2147 -148737.1930 299.5621 -16.0745 16.3132 557841.0461 16.2434 16.4522 PRESSURE: 185160 -28.6976 -106.178 -158.193 -42.2188 2.44053 186.379 -105.647 -9.72509 0.504995 GPRESSURE: 185160 19.0599 -93.3935 -155.989 4.03646 34.0413 261.799 -148.678 -41.8299 24.2152 PRESSAVG: 185160 -29.325 14.2591 -81.3171 39.9565 43.4871 101.111 -84.6057 -61.5687 -110.628 GPRESSAVG: 185160 -27.5423 25.1949 -83.8246 46.3619 48.3886 99.4968 -88.9339 -57.1277 -116.204 TIMING: 185160 CPU: 562.237, 0.00291542/step Wall: 562.237, 0.00291542/step, 0.25497 hours remaining, 206.871094 MB of memory in use. ENERGY: 185160 738.6404 2073.8499 1983.5361 113.2650 -206086.8721 17870.5609 107.1334 0.0000 34428.3502 -148771.5361 300.6713 -183199.8864 -148677.2646 300.6318 -8.5840 25.7721 557502.7133 -32.1552 -31.7858 PRESSURE: 185200 -150.703 -11.7441 -131.958 81.5972 108.118 14.5242 -91.2732 -104.309 -25.6919 GPRESSURE: 185200 -93.9795 -45.0291 -93.6159 53.3205 123.896 65.8449 -79.094 -108.631 5.90288 PRESSAVG: 185200 -20.2731 -62.4473 -74.6547 23.0026 117.674 73.7888 -20.2756 -76.4815 -81.4898 GPRESSAVG: 185200 -22.0118 -73.4781 -83.5813 12.3517 110.572 75.0045 -13.6765 -69.8873 -71.8589 TIMING: 185200 CPU: 562.353, 0.00291969/step Wall: 562.353, 0.00291969/step, 0.25531 hours remaining, 206.871094 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: 185200 743.5551 2039.2615 1993.2783 133.0260 -206116.0433 17838.1895 112.1866 0.0000 34606.6970 -148649.8492 302.2289 -183256.5462 -148548.9860 300.9115 -22.7590 11.9396 558370.7806 5.3037 5.5671 PRESSURE: 185240 53.6824 134.367 -68.2953 164.595 -103.127 135.45 -34.0892 117.951 295.095 GPRESSURE: 185240 130.42 157.706 -24.7018 137.185 -95.6102 75.4464 -79.5645 180.083 317.034 PRESSAVG: 185240 1.55303 14.322 -77.3988 78.7643 54.9765 101.141 -33.9055 20.7404 4.82437 GPRESSAVG: 185240 -1.79535 21.5925 -65.6257 81.8054 61.4026 90.3695 -36.2929 22.9463 0.421426 TIMING: 185240 CPU: 562.469, 0.00289956/step Wall: 562.469, 0.00289956/step, 0.253518 hours remaining, 206.871094 MB of memory in use. ENERGY: 185240 755.7666 2040.0588 1970.0882 99.4993 -206306.7697 18021.5712 115.2186 0.0000 34564.3248 -148740.2422 301.8588 -183304.5670 -148648.1472 302.1242 81.8834 117.2811 557386.2576 20.4513 20.0095 PRESSURE: 185280 95.6402 10.9888 -11.9072 10.042 -7.05549 40.9772 -35.7293 86.3468 232.254 GPRESSURE: 185280 125.144 20.8061 -11.3652 -49.3955 -6.82935 -9.98771 19.4379 50.7163 292.407 PRESSAVG: 185280 90.4215 15.6751 27.643 35.6657 -131.237 69.0232 25.8323 77.6026 36.6103 GPRESSAVG: 185280 95.5758 9.18043 19.3203 32.0071 -136.602 82.4456 29.0484 69.1094 37.7575 TIMING: 185280 CPU: 562.585, 0.00287965/step Wall: 562.585, 0.00287965/step, 0.251746 hours remaining, 206.871094 MB of memory in use. ENERGY: 185280 735.3281 2053.8003 1983.4649 117.7197 -206125.0879 17992.8842 119.6875 0.0000 34466.7752 -148655.4280 301.0069 -183122.2032 -148563.7205 301.3330 106.9462 136.9072 557655.3181 -1.4016 -1.0896 PRESSURE: 185320 -6.5379 -81.3892 -75.6365 -61.3944 -150.24 -182.305 -106.417 -82.9282 180.592 GPRESSURE: 185320 38.2502 -51.4479 -55.8371 -51.0059 -170.562 -154.401 -96.9996 -139.725 245.872 PRESSAVG: 185320 -41.1109 23.6785 -52.5332 21.5573 -136.274 -73.9384 -75.534 10.004 211.58 GPRESSAVG: 185320 -46.7346 16.9744 -50.8914 28.9789 -133.213 -67.1041 -83.2675 -0.849622 214.095 TIMING: 185320 CPU: 562.701, 0.00291941/step Wall: 562.701, 0.00291941/step, 0.255189 hours remaining, 206.871094 MB of memory in use. ENERGY: 185320 738.5037 2070.7804 1993.2554 114.3967 -205840.8263 17690.9688 122.1613 0.0000 34495.6047 -148615.1552 301.2587 -183110.7599 -148526.1433 300.8958 7.9380 37.8535 557486.6637 11.3986 11.3827 PRESSURE: 185360 -156.947 -1.28731 62.7194 35.7132 175.364 -94.897 12.9361 -44.4875 334.792 GPRESSURE: 185360 -107.133 -6.07229 71.5877 56.769 192.365 -95.1545 23.019 -15.9884 375.528 PRESSAVG: 185360 -184.504 -110.133 10.7714 -74.619 -72.6472 -84.8189 -36.7301 2.61445 188.919 GPRESSAVG: 185360 -175.077 -108.091 8.72352 -78.9772 -75.9578 -93.3586 -29.6555 20.1209 182.77 TIMING: 185360 CPU: 562.817, 0.00289538/step Wall: 562.817, 0.00289537/step, 0.253056 hours remaining, 206.871094 MB of memory in use. ENERGY: 185360 713.7568 2106.4242 1976.9646 126.0374 -206064.3102 18064.5769 113.1238 0.0000 34446.9855 -148516.4412 300.8341 -182963.4267 -148420.9080 300.1469 117.7364 153.5865 557175.4123 -22.7440 -22.7552 PRESSURE: 185400 -101.84 -219.879 37.3941 -145.359 155.703 -9.83354 -49.7295 28.105 140.362 GPRESSURE: 185400 -75.7793 -212.502 40.4026 -181.898 188.853 129.698 0.225196 -64.8198 181.893 PRESSAVG: 185400 -120.863 -79.6303 25.6988 -32.4286 79.7952 -53.2845 -35.8054 -16.5397 170.537 GPRESSAVG: 185400 -124.948 -68.7206 32.3194 -33.998 83.4159 -55.4874 -40.7628 -21.6273 172.309 TIMING: 185400 CPU: 562.934, 0.00290883/step Wall: 562.934, 0.00290883/step, 0.2542 hours remaining, 206.871094 MB of memory in use. ENERGY: 185400 734.6363 2099.5749 1966.5854 104.7350 -206148.8864 18001.1941 107.5661 0.0000 34604.2368 -148530.3579 302.2074 -183134.5947 -148432.5647 300.6570 64.7419 98.3222 557894.3569 43.1565 43.5924 PRESSURE: 185440 59.2942 18.6135 67.9244 105.512 67.5778 0.454893 -7.38194 -101.124 -293.672 GPRESSURE: 185440 106.301 2.07559 -49.0173 51.7022 106.841 -2.45218 -14.5825 -60.4231 -288.258 PRESSAVG: 185440 -126.813 -61.8192 102.837 26.2453 85.7894 -40.887 26.6266 -70.7786 -111.029 GPRESSAVG: 185440 -126.931 -67.6591 94.7954 30.4665 83.5914 -43.3447 28.8961 -63.7268 -108.295 TIMING: 185440 CPU: 563.05, 0.0029026/step Wall: 563.05, 0.0029026/step, 0.253623 hours remaining, 206.871094 MB of memory in use. ENERGY: 185440 725.8477 2112.8410 1955.0002 109.2225 -205512.8898 17712.8470 102.2683 0.0000 34241.9909 -148552.8723 299.0438 -182794.8632 -148462.0077 300.0173 -55.6000 -25.0388 559026.3790 -50.6843 -50.5448 PRESSURE: 185480 -124.052 83.5722 -47.0533 87.1217 -197.907 104.19 -87.5536 11.3429 84.7261 GPRESSURE: 185480 -86.4961 71.3822 -129.57 90.1704 -197.979 90.4926 -80.6419 67.2661 118.825 PRESSAVG: 185480 5.43643 7.87038 32.1377 61.7945 -82.5404 4.2813 -38.0351 -109.411 -58.1229 GPRESSAVG: 185480 -0.463752 14.0075 33.2225 49.0954 -75.4155 4.99069 -40.3417 -118.095 -60.4203 TIMING: 185480 CPU: 563.166, 0.00290706/step Wall: 563.166, 0.00290706/step, 0.25398 hours remaining, 206.871094 MB of memory in use. ENERGY: 185480 763.2647 2106.0592 1984.3896 103.2463 -205496.4409 17603.6872 112.0640 0.0000 34301.7346 -148521.9955 299.5656 -182823.7300 -148427.6185 299.9645 -79.0774 -55.2166 558332.6810 -45.0756 -45.4332 PRESSURE: 185520 -56.0196 303.572 70.0504 205.978 -79.7238 124.469 122.183 63.7179 -107.898 GPRESSURE: 185520 -25.135 296.799 -9.99249 195.079 -26.9384 220.686 178.843 6.57851 -93.9965 PRESSAVG: 185520 91.1882 161.354 -23.0766 101.167 106.524 25.3534 -14.3396 -48.2851 4.64477 GPRESSAVG: 185520 95.0674 154.24 -36.3744 108.054 104.172 31.9591 -2.79375 -42.4731 4.63403 TIMING: 185520 CPU: 563.283, 0.00293702/step Wall: 563.283, 0.00293702/step, 0.256565 hours remaining, 206.871094 MB of memory in use. ENERGY: 185520 776.1232 2071.5917 1976.8525 123.6914 -205936.9976 17855.5983 123.3678 0.0000 34444.1776 -148565.5952 300.8096 -183009.7727 -148471.3207 301.0817 -81.2137 -48.6900 558064.0226 67.4524 67.9579 PRESSURE: 185560 -275.13 38.1183 -163.242 -76.7847 -102.556 86.3703 -73.091 92.6622 90.9518 GPRESSURE: 185560 -279.943 66.7072 -111.903 -77.5933 -25.3132 90.2333 -130.53 50.074 102.155 PRESSAVG: 185560 -51.6518 160.302 -131.032 51.5413 54.1452 121.086 -63.009 101.219 71.2029 GPRESSAVG: 185560 -51.8467 157.589 -109.452 60.6401 51.8967 116.444 -78.9127 94.4985 73.1903 TIMING: 185560 CPU: 563.4, 0.00291381/step Wall: 563.4, 0.00291381/step, 0.254505 hours remaining, 206.871094 MB of memory in use. ENERGY: 185560 712.8632 2118.6775 1978.0224 111.8037 -205915.2203 17827.2427 116.1457 0.0000 34491.6582 -148558.8069 301.2242 -183050.4651 -148459.1073 299.9632 -95.5781 -67.7005 558261.2931 24.5654 24.4134 PRESSURE: 185600 -355.593 220.492 22.888 104.226 -278.142 377.633 129.859 354.058 -237.547 GPRESSURE: 185600 -319.814 268.715 102.548 74.2113 -233.449 318.49 43.3268 344.655 -205.197 PRESSAVG: 185600 39.6868 168.135 -74.7945 38.8968 45.4145 154.548 31.9101 142.85 -21.8475 GPRESSAVG: 185600 40.4096 168.358 -82.7184 37.8115 46.5002 151.177 41.5676 149.518 -23.4871 TIMING: 185600 CPU: 563.519, 0.00297276/step Wall: 563.519, 0.00297277/step, 0.259621 hours remaining, 206.871094 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: 185600 766.2162 2071.8174 1967.9928 109.7561 -205700.7619 17630.1861 119.7779 0.0000 34461.7403 -148573.2751 300.9629 -183035.0154 -148472.7974 300.8285 -290.4273 -252.8201 558922.2079 21.0846 21.1409 PRESSURE: 185640 -190.868 -259.627 -33.7613 -269.898 263.164 28.4643 22.4282 42.6892 -122.785 GPRESSURE: 185640 -201.429 -297.358 28.8187 -195.384 245.618 76.2241 -63.4316 -11.3627 -4.54364 PRESSAVG: 185640 -110.423 -8.25819 -25.3709 -72.8108 103.531 141.475 60.1002 141.329 41.6757 GPRESSAVG: 185640 -104.731 -5.92281 -20.6471 -81.2918 99.9566 148.377 51.5964 139.572 39.526 TIMING: 185640 CPU: 563.636, 0.00291433/step Wall: 563.635, 0.00291433/step, 0.254486 hours remaining, 206.871094 MB of memory in use. ENERGY: 185640 729.2707 2070.9834 1988.0181 118.2704 -205931.6844 17878.8270 109.9117 0.0000 34459.5748 -148576.8283 300.9440 -183036.4031 -148482.4219 301.0868 -16.8300 13.2153 558177.7376 11.5946 11.5837 PRESSURE: 185680 -63.1775 174.041 -24.6105 287.985 88.1193 30.638 6.9825 61.25 -351.488 GPRESSURE: 185680 -16.8428 117.38 -11.027 298.864 116.227 31.7671 38.7738 -14.9673 -315.492 PRESSAVG: 185680 -30.2772 7.5971 -36.8997 73.519 172.827 62.912 6.91716 94.2816 -56.6749 GPRESSAVG: 185680 -35.1548 7.06001 -35.0639 72.3764 174.441 52.4078 5.8142 94.179 -50.9528 TIMING: 185680 CPU: 563.752, 0.00292218/step Wall: 563.752, 0.00292218/step, 0.255139 hours remaining, 206.871094 MB of memory in use. ENERGY: 185680 774.9698 2087.5616 1963.5116 109.5679 -205997.6227 17836.0424 108.4434 0.0000 34536.6388 -148580.8871 301.6171 -183117.5260 -148479.0258 301.4825 -108.8486 -72.0361 557543.4286 28.6250 29.4446 PRESSURE: 185720 387.014 -171.573 -122.018 -39.1292 91.6058 -244.72 -36.5865 -226.351 -166.624 GPRESSURE: 185720 475.036 -172.129 -129.54 -81.7995 77.4264 -198.4 -78.5262 -232.332 -135.462 PRESSAVG: 185720 106.529 -95.6347 -27.1074 22.8866 90.3234 32.6626 24.2376 65.2223 -199.35 GPRESSAVG: 185720 111.533 -91.8742 -42.0205 18.0031 92.8074 45.4864 38.243 59.6019 -206.919 TIMING: 185720 CPU: 563.869, 0.00290682/step Wall: 563.869, 0.00290682/step, 0.253766 hours remaining, 206.871094 MB of memory in use. ENERGY: 185720 739.3669 2096.6420 1967.7151 119.8861 -206102.2801 17934.5007 112.1091 0.0000 34494.5557 -148637.5046 301.2495 -183132.0603 -148543.5872 300.9128 103.9987 139.0002 556888.9391 -0.8328 -0.8596 PRESSURE: 185760 -39.4479 -219.246 -176.896 -169.767 110.137 142.48 -46.5878 -4.35019 -27.6195 GPRESSURE: 185760 21.0325 -236.448 -155.957 -210.082 122.996 135.092 -92.2244 57.2434 -4.6919 PRESSAVG: 185760 48.7337 -181.941 -138.123 -92.1194 -24.4224 -16.686 -26.2995 -79.5628 -119.608 GPRESSAVG: 185760 46.9993 -183.995 -126.208 -78.0328 -28.2701 -21.3196 -33.9758 -81.0946 -114.709 TIMING: 185760 CPU: 563.985, 0.00290579/step Wall: 563.985, 0.00290579/step, 0.253643 hours remaining, 206.871094 MB of memory in use. ENERGY: 185760 724.2844 2025.9642 1954.5013 107.3324 -206120.8767 17988.7881 111.9467 0.0000 34574.9130 -148633.1467 301.9513 -183208.0597 -148537.8701 299.8316 14.3567 46.4456 557155.2831 -31.7656 -31.9934 PRESSURE: 185800 103.203 -75.795 -83.1429 -80.3587 273.6 377.106 -42.5341 163.616 35.6392 GPRESSURE: 185800 86.9134 -35.9008 -153.098 -140.431 286.803 377.218 -0.326457 135.704 130.225 PRESSAVG: 185800 30.0703 -113.008 -187.092 -95.5448 42.9378 180.211 -91.8096 -6.56398 -56.1657 GPRESSAVG: 185800 30.578 -112.488 -193.024 -101.316 45.5896 183.727 -94.7685 0.294537 -58.5798 TIMING: 185800 CPU: 564.101, 0.00290824/step Wall: 564.101, 0.00290824/step, 0.253825 hours remaining, 206.871094 MB of memory in use. ENERGY: 185800 759.7793 2069.6750 1964.0048 123.5829 -206338.5390 18109.7768 120.5758 0.0000 34553.5552 -148637.5892 301.7648 -183191.1445 -148545.6279 300.6420 137.4809 167.9807 555749.4612 5.6141 5.8626 PRESSURE: 185840 164.347 84.6862 -80.3899 62.9728 47.3848 25.8873 -66.4657 -124.942 208.251 GPRESSURE: 185840 187.326 149.715 -93.7948 60.7873 97.4572 21.7364 -43.1204 -124.739 236.166 PRESSAVG: 185840 106.46 -35.3911 -35.329 -49.5107 -3.12662 52.0986 -13.8022 -132.977 62.7053 GPRESSAVG: 185840 105.996 -35.0538 -32.4536 -55.8541 1.17462 49.5334 -16.1712 -134.395 57.5686 TIMING: 185840 CPU: 564.217, 0.00290013/step Wall: 564.217, 0.00290012/step, 0.253084 hours remaining, 206.871094 MB of memory in use. ENERGY: 185840 706.0214 2136.0334 1941.3682 123.2901 -206015.3149 17941.3668 125.4516 0.0000 34467.6853 -148574.0982 301.0149 -183041.7835 -148473.2907 300.7678 139.9944 173.6499 556586.5793 55.3462 54.9131 PRESSURE: 185880 62.0916 86.9778 161.218 109.888 -374.135 128.482 129.28 150.36 -10.6836 GPRESSURE: 185880 79.5877 120.082 94.3935 46.0428 -271.207 36.4786 221.893 180.743 -28.2582 PRESSAVG: 185880 120.495 17.1402 59.5653 12.2556 -36.4411 -48.8573 63.5599 -126.148 19.9394 GPRESSAVG: 185880 122.836 8.21463 54.8832 9.85338 -39.5275 -51.8262 65.8173 -126.523 20.6312 TIMING: 185880 CPU: 564.335, 0.00293873/step Wall: 564.335, 0.00293873/step, 0.25642 hours remaining, 206.871094 MB of memory in use. ENERGY: 185880 731.2407 2091.3464 1972.2116 120.8350 -205741.8403 17585.1292 113.0914 0.0000 34520.4045 -148607.5815 301.4753 -183127.9860 -148508.4383 300.8525 -107.5756 -73.2927 557273.4171 34.6644 34.6467 PRESSURE: 185920 -91.7628 -29.7498 33.5157 54.8795 56.6893 37.352 -126.307 241.282 8.1494 GPRESSURE: 185920 -34.3785 3.71497 54.7832 68.216 92.2701 2.18789 -114.248 321.289 15.3479 PRESSAVG: 185920 95.4655 6.17037 18.7268 63.0247 -130.639 -40.8067 -86.821 88.2006 -1.911 GPRESSAVG: 185920 90.919 14.3778 26.2928 70.506 -130.313 -36.1415 -93.8319 93.1738 2.32494 TIMING: 185920 CPU: 564.452, 0.00292815/step Wall: 564.452, 0.00292815/step, 0.255465 hours remaining, 206.871094 MB of memory in use. ENERGY: 185920 745.2179 2035.7951 1977.7095 100.8176 -205625.9080 17763.6945 105.0035 0.0000 34379.2925 -148518.3775 300.2429 -182897.6701 -148424.3027 301.0721 -8.9747 24.4131 557986.1672 -12.3616 -12.3563 PRESSURE: 185960 104.189 -103.192 198.105 -18.0937 7.41362 -261.593 69.4287 10.5664 -61.5316 GPRESSURE: 185960 119.905 -21.9039 212.545 -55.9214 33.6211 -228.381 68.6733 -1.49479 -16.6572 PRESSAVG: 185960 6.24213 31.8039 157.569 125.575 -20.8203 -222.148 17.2919 36.3141 -74.7282 GPRESSAVG: 185960 5.61218 35.3411 168.507 122.249 -23.9085 -217.93 16.0324 27.497 -71.4356 TIMING: 185960 CPU: 564.568, 0.00289793/step Wall: 564.568, 0.00289793/step, 0.252796 hours remaining, 206.871094 MB of memory in use. ENERGY: 185960 709.1042 2077.3789 1998.0170 124.4373 -205718.6252 17768.2418 108.6344 0.0000 34426.4267 -148506.3848 300.6545 -182932.8115 -148408.3663 301.2026 16.6902 45.6229 558016.1375 -29.7688 -29.9106 PRESSURE: 186000 -149.001 -144.867 120.47 -43.5728 -168.957 -99.3624 26.7048 93.707 -359.726 GPRESSURE: 186000 -159.316 -75.8681 159.161 -41.5342 -71.5529 -165.016 62.8504 96.1811 -356.265 PRESSAVG: 186000 -18.9156 -71.9414 186.431 22.1301 91.7693 -178.669 63.446 65.8664 -60.406 GPRESSAVG: 186000 -17.6357 -74.5746 181.326 30.8995 92.5201 -183.879 66.0495 68.0454 -62.7559 TIMING: 186000 CPU: 564.685, 0.00292587/step Wall: 564.685, 0.00292586/step, 0.2552 hours remaining, 206.871094 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: 186000 759.4118 2083.2594 1964.1400 118.2718 -205638.2714 17578.9463 113.2238 0.0000 34455.0939 -148565.9245 300.9049 -183021.0183 -148470.8771 301.5957 -225.8945 -195.7114 558334.1622 4.1492 4.0428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 186000 WRITING VELOCITIES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 186000 WRITING COORDINATES TO RESTART FILE AT STEP 186000 FINISHED WRITING RESTART COORDINATES PRESSURE: 186040 127.16 16.0087 -65.7592 59.4977 -36.3188 109.115 -27.3064 148.43 -45.06 GPRESSURE: 186040 220.801 -17.6912 -87.3392 48.4452 -14.1857 68.3771 -54.2726 120.736 -60.934 PRESSAVG: 186040 130.382 -108.757 38.943 -37.4821 -64.8823 -147.958 2.21009 -51.0647 -133.473 GPRESSAVG: 186040 124.595 -112.354 41.9248 -39.7862 -61.8484 -148.226 8.02194 -46.507 -130.08 TIMING: 186040 CPU: 564.83, 0.00362516/step Wall: 564.83, 0.00362516/step, 0.316155 hours remaining, 206.910156 MB of memory in use. ENERGY: 186040 765.5232 2091.6384 1990.1064 122.1902 -205826.0963 17827.8130 125.4625 0.0000 34365.3410 -148538.0218 300.1211 -182903.3628 -148443.6859 300.1353 15.2604 48.5605 557353.7958 -22.6580 -22.4444 PRESSURE: 186080 121.046 125.243 -246.8 151.31 -24.4422 90.7388 -51.3327 19.8123 -329.722 GPRESSURE: 186080 156.516 167.627 -195.076 128.034 24.4137 97.3283 -13.5029 17.3341 -332.129 PRESSAVG: 186080 26.6273 45.474 -141.286 77.6559 154.294 91.5251 -9.78635 82.7416 -137.436 GPRESSAVG: 186080 30.9987 47.6347 -156.018 72.4491 149.307 92.1988 -9.24221 78.1959 -136.111 TIMING: 186080 CPU: 564.945, 0.00288968/step Wall: 564.945, 0.00288969/step, 0.251981 hours remaining, 206.910156 MB of memory in use. ENERGY: 186080 743.2982 2087.2031 1973.7441 118.4310 -205796.3040 17868.4048 121.9160 0.0000 34389.9171 -148493.3897 300.3357 -182883.3068 -148390.7536 299.4073 -77.7061 -50.3995 558007.8482 14.4951 14.7314 PRESSURE: 186120 -188.912 108.421 -163.549 113.818 39.3858 -53.9026 -99.6128 -147.812 -438.234 GPRESSURE: 186120 -80.75 79.4205 -109.028 123.357 9.81463 -92.3398 -72.4114 -183.868 -421.568 PRESSAVG: 186120 -0.0428617 66.9452 -130.502 84.7794 33.4956 85.3735 4.76119 -19.2014 -151.173 GPRESSAVG: 186120 3.87992 68.568 -124.036 99.0599 36.3303 82.1747 4.81452 -19.1318 -159.297 TIMING: 186120 CPU: 565.063, 0.00294119/step Wall: 565.063, 0.00294119/step, 0.256439 hours remaining, 206.910156 MB of memory in use. ENERGY: 186120 774.4422 1988.6527 1983.5208 114.2250 -205632.4410 17641.7644 116.1504 0.0000 34491.3651 -148522.3204 301.2217 -183013.6856 -148421.9542 300.5253 -195.9198 -164.1677 558327.1369 -39.2401 -39.6956 PRESSURE: 186160 92.7397 -43.3539 25.2236 -23.1413 146.909 33.2735 -12.3931 43.1465 -104.797 GPRESSURE: 186160 115.924 -28.6591 69.6677 -11.1689 140.376 71.9455 -57.0407 85.9904 -15.667 PRESSAVG: 186160 99.8272 116.999 -25.6334 127.439 120.807 31.1275 -13.865 4.95403 -77.8694 GPRESSAVG: 186160 92.7241 104.569 -25.9666 118.5 119.826 29.6858 -15.7538 10.8312 -69.0161 TIMING: 186160 CPU: 565.178, 0.00288137/step Wall: 565.178, 0.00288137/step, 0.251192 hours remaining, 206.910156 MB of memory in use. ENERGY: 186160 766.1588 2072.1257 1954.0854 104.3050 -205954.7970 17984.5372 120.1236 0.0000 34429.7159 -148523.7453 300.6833 -182953.4613 -148423.4204 300.8738 44.9506 80.2112 557155.8549 47.5883 47.8446 PRESSURE: 186200 -321.768 82.7675 108.816 89.9616 -204.702 153 -4.61709 178.84 -242.813 GPRESSURE: 186200 -254.295 22.2051 156.63 21.1449 -194.242 148.341 -28.7364 98.7713 -213.592 PRESSAVG: 186200 -13.0876 -75.8744 149.36 -59.6539 -13.0854 45.0835 64.5496 61.9199 -5.82694 GPRESSAVG: 186200 -8.84834 -61.6666 139.448 -70.2586 -13.9519 48.8441 73.715 56.1816 -8.59996 TIMING: 186200 CPU: 565.295, 0.0029111/step Wall: 565.295, 0.00291109/step, 0.25375 hours remaining, 206.910156 MB of memory in use. ENERGY: 186200 752.4090 2036.4183 1982.4896 122.9290 -205439.3718 17374.9755 116.6071 0.0000 34475.8961 -148577.6472 301.0866 -183053.5433 -148477.2506 301.0997 -256.4277 -220.7097 557389.9582 -10.6666 -10.4667 PRESSURE: 186240 41.1241 13.0202 166.926 -8.53649 -148.059 96.5362 89.0489 227.877 -239.368 GPRESSURE: 186240 60.3413 -44.1429 175.073 -26.3753 -150.667 79.0445 46.8228 253.703 -151.554 PRESSAVG: 186240 83.8846 -0.0273253 16.0744 -15.372 -163.666 104.85 -85.0308 188.681 73.2899 GPRESSAVG: 186240 78.7176 -2.52062 17.2212 -6.95881 -161.726 111.076 -92.6235 189.707 74.8654 TIMING: 186240 CPU: 565.411, 0.00289953/step Wall: 565.411, 0.00289953/step, 0.25271 hours remaining, 206.910156 MB of memory in use. ENERGY: 186240 755.3293 2057.6565 1979.5843 117.1070 -205631.6178 17617.0902 108.0144 0.0000 34431.7523 -148565.0838 300.7011 -182996.8361 -148464.1260 301.0532 -115.4343 -80.6269 557274.7295 -2.1638 -2.7144 PRESSURE: 186280 -96.0382 -106.651 -76.8787 -92.4315 -202.396 -74.664 -67.9698 78.4927 -74.6513 GPRESSURE: 186280 -90.1974 -201.449 -77.0998 -11.9561 -120.575 -75.2032 -111.1 51.7801 -58.0936 PRESSAVG: 186280 141.082 -22.8105 76.1929 -31.1406 -81.3907 -82.8486 42.3875 76.7636 6.12247 GPRESSAVG: 186280 141.263 -23.0912 73.7741 -32.795 -78.2562 -91.9945 41.531 66.7037 1.95958 TIMING: 186280 CPU: 565.526, 0.00288987/step Wall: 565.526, 0.00288987/step, 0.251836 hours remaining, 206.910156 MB of memory in use. ENERGY: 186280 719.4279 2121.7745 1940.9120 127.0329 -205428.6431 17477.4186 117.7993 0.0000 34418.6695 -148505.6085 300.5868 -182924.2780 -148417.1944 300.4736 -124.3618 -89.6221 557135.3042 21.9381 21.6555 PRESSURE: 186320 248.798 116.339 152.983 126.515 -113.06 -106.747 214.722 -55.6305 135.036 GPRESSURE: 186320 284.126 48.195 147.331 68.1415 -107.921 -129.715 197.444 -57.6631 209.791 PRESSAVG: 186320 -34.4791 24.6108 16.9074 42.9932 -116.884 -76.1767 46.8868 25.7505 102.181 GPRESSAVG: 186320 -29.0406 31.1756 26.251 43.3442 -122.93 -77.9763 41.3625 38.2203 103.067 TIMING: 186320 CPU: 565.643, 0.00290799/step Wall: 565.643, 0.00290799/step, 0.253383 hours remaining, 206.910156 MB of memory in use. ENERGY: 186320 727.1786 2095.1347 1937.6889 109.6278 -205857.5502 17748.3931 117.7019 0.0000 34469.3342 -148652.4910 301.0293 -183121.8252 -148554.5255 300.8705 90.2576 128.6653 556972.1588 -16.3942 -16.3014 PRESSURE: 186360 -144.952 -30.9611 -16.0244 -0.809189 175.811 -173.505 -25.0633 -277.056 272.639 GPRESSURE: 186360 -142.939 9.96503 -50.9758 -18.4699 244.529 -183.758 -14.9803 -200.086 299.957 PRESSAVG: 186360 15.2171 41.2771 30.7791 58.5908 -36.7394 -138.535 73.3397 -155.657 68.0645 GPRESSAVG: 186360 7.51851 33.3778 31.3612 61.465 -30.662 -129.655 69.236 -155.872 69.9924 TIMING: 186360 CPU: 565.76, 0.00292145/step Wall: 565.76, 0.00292144/step, 0.254523 hours remaining, 206.910156 MB of memory in use. ENERGY: 186360 720.8630 2057.0206 1958.5979 103.0888 -206002.3473 17861.6469 109.6655 0.0000 34521.5617 -148669.9027 301.4854 -183191.4645 -148570.1141 300.9873 101.1659 133.8488 557253.2257 15.5141 15.6163 PRESSURE: 186400 253.59 129.261 -0.361988 135.828 299.526 159.474 -54.8883 -36.0586 -7.54234 GPRESSURE: 186400 338.215 154.598 80.7421 71.3548 250.693 82.731 -94.2937 -58.6571 50.6142 PRESSAVG: 186400 -12.5478 14.3758 -95.9269 31.8354 -38.3026 -13.162 -133.482 -178.497 57.2638 GPRESSAVG: 186400 -6.42284 17.2343 -106.041 27.2293 -40.7908 -23.4991 -123.841 -180.618 54.1998 TIMING: 186400 CPU: 565.877, 0.00292974/step Wall: 565.877, 0.00292974/step, 0.255213 hours remaining, 206.910156 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: 186400 685.9903 2087.8120 1973.6877 114.5396 -206040.7415 17856.3588 108.7126 0.0000 34555.0637 -148658.5771 301.7780 -183213.6407 -148558.1385 301.2920 181.8577 213.1743 556699.3343 2.1378 2.3287 PRESSURE: 186440 -28.4677 -52.836 93.8361 -67.003 -99.8321 37.7161 -17.8522 -164.714 272.915 GPRESSURE: 186440 67.1805 -4.36259 9.90253 -98.9384 -61.7595 66.7706 -59.2871 -94.0585 236.224 PRESSAVG: 186440 -23.2301 10.4754 8.6306 12.6491 -2.32219 109.395 -69.818 -97.7826 72.163 GPRESSAVG: 186440 -18.0227 8.08893 13.0122 25.3218 -3.16065 116.681 -70.3086 -95.3632 68.3628 TIMING: 186440 CPU: 565.994, 0.00294096/step Wall: 565.994, 0.00294097/step, 0.256158 hours remaining, 206.910156 MB of memory in use. ENERGY: 186440 704.9470 2049.9378 1962.8452 113.8038 -205964.3022 17815.6656 108.4732 0.0000 34497.8498 -148710.7800 301.2783 -183208.6297 -148610.6150 301.2599 48.2049 80.5482 556649.5911 15.5369 15.7265 PRESSURE: 186480 -181.599 170.502 169.282 74.6375 36.5305 226.978 22.4694 -1.76143 16.1069 GPRESSURE: 186480 -143.426 154.49 97.714 54.6155 -9.37672 194.075 85.162 65.6491 112.457 PRESSAVG: 186480 0.577587 42.4996 112.306 -14.4176 43.5527 123.69 -24.6957 -87.8712 -69.8096 GPRESSAVG: 186480 -6.21776 49.5263 117.387 -31.6906 42.7093 122.296 -27.3199 -97.6712 -63.6366 TIMING: 186480 CPU: 566.113, 0.00296278/step Wall: 566.113, 0.00296278/step, 0.258025 hours remaining, 206.910156 MB of memory in use. ENERGY: 186480 736.6185 2060.8421 1999.5074 107.6281 -205616.5597 17591.7204 108.7758 0.0000 34287.7694 -148723.6981 299.4436 -183011.4675 -148632.5919 300.5122 -42.9871 -13.4487 556969.1854 -8.5598 -9.0483 PRESSURE: 186520 143.264 227.807 195.098 105.276 307.406 188.211 138.377 63.5368 -285.261 GPRESSURE: 186520 162.361 271.788 162.793 169.508 380.8 209.108 131.606 6.98552 -290.358 PRESSAVG: 186520 56.5836 181.076 133.556 68.374 116.229 167.378 41.7159 -14.7693 -95.6814 GPRESSAVG: 186520 58.2384 171.71 123.485 83.5185 118.434 172.147 47.4521 -17.057 -99.4613 TIMING: 186520 CPU: 566.23, 0.00293626/step Wall: 566.23, 0.00293626/step, 0.255683 hours remaining, 206.910156 MB of memory in use. ENERGY: 186520 764.0851 2048.5906 1992.1816 117.9419 -206104.3434 17986.0131 107.6537 0.0000 34350.8881 -148736.9892 299.9948 -183087.8773 -148648.8149 300.6060 55.1360 84.2677 556185.9202 25.7104 25.7369 PRESSURE: 186560 173.07 73.4433 99.7409 -20.874 153.701 -65.5739 78.3525 -27.4432 -161.915 GPRESSURE: 186560 230.032 24.641 115.574 -48.9378 133.894 -59.8331 43.0637 -31.0515 -103.195 PRESSAVG: 186560 82.0772 138.793 110.253 27.9701 118.515 63.0241 59.9491 22.7577 -286.777 GPRESSAVG: 186560 73.8562 145.929 118.712 20.4914 120.566 53.9406 49.1154 34.4792 -281.902 TIMING: 186560 CPU: 566.348, 0.00295376/step Wall: 566.348, 0.00295375/step, 0.257174 hours remaining, 206.910156 MB of memory in use. ENERGY: 186560 742.4501 2040.5465 2002.6007 114.4628 -205882.2832 17956.7706 107.8602 0.0000 34164.4071 -148753.1851 298.3663 -182917.5922 -148659.6206 299.9892 54.9521 86.9102 556620.6389 -28.7283 -29.1602 PRESSURE: 186600 144.912 143.753 -10.0144 89.6209 -37.0017 -248.695 -3.52908 -184.726 279.522 GPRESSURE: 186600 160.566 198.649 -30.7049 58.7759 17.1012 -308.805 3.55065 -97.7997 291.381 PRESSAVG: 186600 64.9466 109.86 -30.2786 36.0931 -2.7181 -88.2475 -28.0351 -34.1048 -131.222 GPRESSAVG: 186600 72.6087 116.702 -34.2248 27.7568 -5.92206 -84.6773 -19.4263 -39.1809 -134.93 TIMING: 186600 CPU: 566.468, 0.00297983/step Wall: 566.468, 0.00297983/step, 0.259411 hours remaining, 206.910156 MB of memory in use. ENERGY: 186600 676.9002 2065.7344 2013.0291 118.3798 -205919.2659 17819.5635 119.6613 0.0000 34392.4438 -148713.5537 300.3578 -183105.9975 -148619.2326 299.4842 129.1438 156.3495 556885.1413 -22.9979 -22.7477 PRESSURE: 186640 -250.974 45.4253 -260.715 58.9484 92.4302 70.1133 -266.197 136.64 -14.417 GPRESSURE: 186640 -228.095 27.6032 -254.618 16.6601 89.3453 43.7457 -213.185 60.3697 42.4464 PRESSAVG: 186640 -123.974 45.9651 -137.211 31.9373 5.00222 -91.7529 -138.857 -35.8761 111.814 GPRESSAVG: 186640 -122.659 50.9964 -132.507 25.8495 5.46115 -84.815 -151.879 -44.857 109.752 TIMING: 186640 CPU: 566.584, 0.00291954/step Wall: 566.584, 0.00291954/step, 0.25413 hours remaining, 206.910156 MB of memory in use. ENERGY: 186640 741.0604 2095.0691 1986.2357 126.4056 -205563.9794 17500.4219 116.9580 0.0000 34249.6037 -148748.2251 299.1103 -182997.8288 -148654.5386 299.0411 -57.6537 -32.1012 555500.3806 -2.3857 -2.4819 PRESSURE: 186680 -31.8575 -3.89784 140.274 28.5738 95.7649 -164.422 144.69 -131.9 139.801 GPRESSURE: 186680 7.35026 -54.1794 202.298 123.436 133.105 -273.175 103.957 -65.2537 161.191 PRESSAVG: 186680 -48.2994 -80.1063 101.001 -62.8372 -12.0605 -3.02364 89.608 56.9949 -1.5484 GPRESSAVG: 186680 -50.2329 -94.0325 86.4692 -44.0519 -10.5358 -7.95586 95.9163 69.1005 -2.05946 TIMING: 186680 CPU: 566.704, 0.00299024/step Wall: 566.704, 0.00299024/step, 0.260251 hours remaining, 206.910156 MB of memory in use. ENERGY: 186680 742.0527 2083.3336 1944.8004 107.3220 -205910.7518 17788.9515 117.5339 0.0000 34446.5524 -148680.2055 300.8303 -183126.7579 -148582.7723 300.0285 67.9029 100.5486 555811.9204 -20.6361 -20.9427 PRESSURE: 186720 126.517 -254.746 157.38 -205.75 174.684 -18.2617 133.6 -30.5759 -178.728 GPRESSURE: 186720 106.772 -227.447 270.69 -168.586 242.221 -33.415 50.4049 -23.9284 -135.254 PRESSAVG: 186720 -61.0092 -63.8542 27.6366 -13.6309 76.3252 -51.1866 33.2415 -43.731 -81.8636 GPRESSAVG: 186720 -64.5592 -62.4441 36.0223 -19.1411 81.6539 -50.7388 44.5617 -43.4115 -82.059 TIMING: 186720 CPU: 566.821, 0.00293492/step Wall: 566.821, 0.00293492/step, 0.255403 hours remaining, 206.910156 MB of memory in use. ENERGY: 186720 730.6407 2086.1361 1946.5953 124.2631 -205679.0064 17705.1687 110.6445 0.0000 34280.8127 -148694.7452 299.3829 -182975.5578 -148591.8758 299.5869 40.8242 71.2465 556822.6088 -22.1825 -21.6548 PRESSURE: 186760 10.1696 -27.7943 -1.93013 30.7744 70.4703 56.4322 25.1877 53.4245 190.141 GPRESSURE: 186760 82.6755 2.99007 37.4808 4.22825 68.9397 36.0303 28.4535 120.537 219.405 PRESSAVG: 186760 150.793 -132.653 74.7486 -74.5394 -3.24789 142.079 69.4612 123.74 -97.8279 GPRESSAVG: 186760 157.212 -136.035 81.654 -70.707 -12.4746 142.561 62.3593 116.752 -94.8548 TIMING: 186760 CPU: 566.938, 0.00290553/step Wall: 566.938, 0.00290553/step, 0.252813 hours remaining, 206.910156 MB of memory in use. ENERGY: 186760 730.7124 2081.8647 1968.2243 113.4940 -206284.7716 18013.7220 111.6400 0.0000 34513.0403 -148752.0739 301.4110 -183265.1142 -148647.6272 300.1432 90.2603 123.6733 556261.7045 16.5724 16.6275 PRESSURE: 186800 -59.8744 54.6509 -92.3404 68.5387 -86.485 -127.975 -58.3019 -48.0585 -48.3371 GPRESSURE: 186800 -55.482 46.8811 -133.675 47.2303 -11.4837 -169.817 -46.9417 -63.4877 -39.9113 PRESSAVG: 186800 73.2168 -14.1118 148.845 19.521 -34.1542 -8.85211 186.74 35.2749 -5.2638 GPRESSAVG: 186800 70.1241 -16.059 147.278 18.6906 -26.2697 -6.20565 190.653 42.5967 -10.3024 TIMING: 186800 CPU: 567.055, 0.00293913/step Wall: 567.055, 0.00293913/step, 0.255704 hours remaining, 206.910156 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: 186800 740.3446 2116.5508 1978.5803 109.8377 -205591.0627 17530.7359 120.9066 0.0000 34273.2579 -148720.8489 299.3169 -182994.1068 -148635.7870 300.1283 -64.8988 -35.6256 557057.0571 11.2663 11.1840 PRESSURE: 186840 -21.3837 192.603 189.438 141.497 -0.816962 38.6123 299.459 110.628 -92.5875 GPRESSURE: 186840 23.3654 207.364 223.633 108.702 45.8069 4.38918 274.968 175.717 -75.5878 PRESSAVG: 186840 46.433 126.457 -19.3649 103.492 59.3866 -35.0163 60.9992 42.7366 -49.5706 GPRESSAVG: 186840 50.7413 131.48 -19.939 94.4486 50.9901 -40.5419 54.4826 39.1935 -44.9095 TIMING: 186840 CPU: 567.173, 0.00294187/step Wall: 567.173, 0.00294187/step, 0.25591 hours remaining, 206.910156 MB of memory in use. ENERGY: 186840 727.5099 2030.4279 1989.0407 120.1562 -205680.3777 17610.3143 114.4059 0.0000 34306.9599 -148781.5630 299.6112 -183088.5229 -148689.9653 299.9760 -38.2627 -2.1385 556921.1176 18.7497 18.9406 PRESSURE: 186880 75.2248 46.0839 -41.5717 -22.7585 -128.25 69.3614 4.72032 106.653 -144.966 GPRESSURE: 186880 37.706 50.3632 -49.201 -12.278 -67.753 69.3732 -32.923 62.9833 -66.6789 PRESSAVG: 186880 89.8921 38.478 -70.6884 -23.4904 -167.496 27.9966 15.9973 89.2354 9.03696 GPRESSAVG: 186880 79.279 39.6171 -62.9455 -17.4909 -159.056 32.1147 23.0315 86.7494 10.5572 TIMING: 186880 CPU: 567.29, 0.00291582/step Wall: 567.29, 0.00291582/step, 0.253611 hours remaining, 206.910156 MB of memory in use. ENERGY: 186880 758.0379 2096.8203 1942.8477 103.2936 -205785.2497 17724.9383 110.6029 0.0000 34224.1161 -148824.5928 298.8877 -183048.7089 -148734.0474 298.6552 -65.9970 -32.2420 557522.7032 -22.8557 -23.0732 PRESSURE: 186920 -145.347 217.33 -46.242 181.98 -2.814 20.6374 -117.001 2.75904 96.6121 GPRESSURE: 186920 -136.52 151.277 -64.2345 185.959 36.3266 47.5819 -203.328 -25.4068 159.771 PRESSAVG: 186920 -48.7789 24.4191 18.5006 -15.78 -43.0816 -36.6394 -4.64424 -36.3984 153.346 GPRESSAVG: 186920 -45.9392 13.3077 19.6976 -11.764 -41.9186 -44.3905 -19.0614 -28.8065 149.497 TIMING: 186920 CPU: 567.407, 0.00293108/step Wall: 567.407, 0.00293108/step, 0.254906 hours remaining, 206.910156 MB of memory in use. ENERGY: 186920 711.5126 2071.0695 1978.9758 115.4178 -205784.3959 17665.2400 111.5188 0.0000 34313.4271 -148817.2342 299.6677 -183130.6613 -148718.9497 298.8170 -17.1831 19.8592 557082.8380 20.4952 20.5463 PRESSURE: 186960 163.952 20.4721 66.0162 -17.2212 -273.423 3.06268 -53.4021 -95.4658 163.127 GPRESSURE: 186960 155.616 5.48281 23.6764 -88.0946 -226.878 94.2445 -42.6752 -140.659 214.132 PRESSAVG: 186960 -81.5927 0.530103 -43.1458 -29.618 -65.6201 69.5641 -132.755 -1.29085 170.16 GPRESSAVG: 186960 -79.0007 16.2092 -45.5313 -35.5649 -67.2659 76.5604 -127.53 -4.38671 170.369 TIMING: 186960 CPU: 567.523, 0.00291238/step Wall: 567.523, 0.00291238/step, 0.253247 hours remaining, 206.910156 MB of memory in use. ENERGY: 186960 769.8850 2046.0820 1955.6983 108.5158 -206440.7968 18061.0335 111.2216 0.0000 34569.0592 -148819.3013 301.9002 -183388.3605 -148727.2656 300.7047 17.8853 47.6233 556360.9661 7.6492 8.0343 PRESSURE: 187000 123.767 61.6712 113.36 1.41907 -141.398 -1.68051 -71.2086 -27.5422 -109.46 GPRESSURE: 187000 102.01 54.0031 51.9939 -40.0247 -106.856 37.0439 -44.0018 7.0419 -16.9277 PRESSAVG: 187000 114.581 64.1463 144.838 19.1483 -214.071 33.7918 -11.4327 -35.3244 42.792 GPRESSAVG: 187000 116.08 59.2977 144.227 24.2561 -219.005 36.267 -6.09526 -40.3371 46.2541 TIMING: 187000 CPU: 567.643, 0.00298379/step Wall: 567.643, 0.00298379/step, 0.259424 hours remaining, 206.910156 MB of memory in use. ENERGY: 187000 737.8497 2036.4246 1964.1136 113.4830 -206239.0712 17989.6720 122.8898 0.0000 34411.3244 -148863.3141 300.5227 -183274.6385 -148767.1281 300.0673 -42.3639 -7.2580 556868.1901 -18.8993 -18.8903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 187000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 187000 WRITING COORDINATES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 187000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 187040 45.2702 125.062 211.059 83.0346 -141.354 -83.5586 79.2965 -52.3967 -18.3174 GPRESSURE: 187040 83.2165 179.557 243.644 -7.17129 -37.5018 -70.1667 62.4383 -67.4352 -58.9167 PRESSAVG: 187040 56.2811 78.5908 170.614 25.0909 -89.8517 -17.6246 -1.3657 -9.01121 91.5869 GPRESSAVG: 187040 50.7675 74.5524 166.249 23.3688 -81.9882 -19.958 -0.806478 -7.00012 87.4095 TIMING: 187040 CPU: 567.777, 0.00335275/step Wall: 567.777, 0.00335274/step, 0.291465 hours remaining, 207.035156 MB of memory in use. ENERGY: 187040 726.0248 2070.7421 1981.0245 113.3678 -206155.2286 17833.1940 122.2345 0.0000 34405.3276 -148903.3134 300.4703 -183308.6410 -148808.7303 298.9845 -38.1338 -4.4007 556407.2855 19.3388 18.7296 PRESSURE: 187080 107.725 -59.262 37.3621 -89.2637 13.9804 -240.821 -67.6636 -122.644 568.439 GPRESSURE: 187080 184.399 1.85803 96.2554 -45.9754 60.5622 -179.481 -71.4622 -127.571 548.408 PRESSAVG: 187080 55.2156 64.7031 172.154 29.1038 -23.777 -27.9776 42.8379 46.1668 -4.4176 GPRESSAVG: 187080 54.6975 73.3396 175.551 25.8041 -25.4089 -28.7069 42.5348 49.0721 -1.75146 TIMING: 187080 CPU: 567.894, 0.00292148/step Wall: 567.894, 0.00292149/step, 0.253942 hours remaining, 207.035156 MB of memory in use. ENERGY: 187080 736.4565 2064.3937 1975.8923 112.4978 -206236.5437 18059.1847 124.5341 0.0000 34188.3364 -148975.2482 298.5752 -183163.5847 -148881.4784 298.5635 230.0479 264.4564 556172.3866 9.0070 9.1791 PRESSURE: 187120 344.488 -0.307444 -34.9981 -60.5423 0.840398 -201.411 -50.0052 -77.0263 329.893 GPRESSURE: 187120 372.428 0.998039 49.9786 -65.615 63.2202 -177.792 -73.1302 -134.582 334.784 PRESSAVG: 187120 2.99918 -41.5903 15.3206 -80.6783 -45.9979 -209.682 -17.1922 -72.3768 164.623 GPRESSAVG: 187120 7.4255 -38.6797 15.3371 -87.9337 -49.9195 -212.41 -18.7345 -71.9088 165.1 TIMING: 187120 CPU: 568.011, 0.00292469/step Wall: 568.011, 0.00292469/step, 0.254188 hours remaining, 207.035156 MB of memory in use. ENERGY: 187120 774.2891 2054.1262 1976.7792 115.2533 -206331.4098 18136.9409 117.5498 0.0000 34278.8885 -148877.5829 299.3661 -183156.4714 -148786.8021 298.8840 225.0738 256.8109 555683.1678 40.5414 40.8686 PRESSURE: 187160 30.6569 -17.9684 292.148 -50.5763 -96.8717 9.12885 201.058 176.736 101.406 GPRESSURE: 187160 89.5437 22.8199 313.106 33.972 -35.4467 60.1076 173.402 134.618 85.9386 PRESSAVG: 187160 189.051 75.1796 229.766 23.0953 -54.5297 -186.047 173.111 -49.1666 -1.95758 GPRESSAVG: 187160 185.839 58.5603 228.561 33.763 -55.1723 -185.729 174.429 -54.5125 1.97857 TIMING: 187160 CPU: 568.127, 0.00291263/step Wall: 568.127, 0.00291263/step, 0.253107 hours remaining, 207.035156 MB of memory in use. ENERGY: 187160 722.5254 2064.7008 1988.8253 116.8835 -206087.2172 17785.9223 106.0595 0.0000 34491.4887 -148810.8118 301.2227 -183302.3005 -148711.3940 299.2218 11.7305 46.6786 556230.9304 44.1878 44.2150 PRESSURE: 187200 -152.854 66.9791 15.9528 47.4496 -41.6661 -205.132 -21.0813 -97.125 90.009 GPRESSURE: 187200 -121.032 76.0008 12.2512 22.0318 -13.1538 -161.046 19.8572 -87.8002 136.519 PRESSAVG: 187200 -98.2426 18.832 88.3144 -5.61273 -7.96366 -123.305 19.8099 27.3469 154.594 GPRESSAVG: 187200 -94.8792 29.0261 83.6151 -6.24076 -6.91712 -128.598 26.1706 39.467 150.781 TIMING: 187200 CPU: 568.243, 0.00290636/step Wall: 568.243, 0.00290636/step, 0.25253 hours remaining, 207.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 187200 712.3747 2044.0903 1982.4013 122.3622 -205879.2695 17755.2895 111.7265 0.0000 34358.8534 -148792.1716 300.0644 -183151.0250 -148697.5648 300.3195 -34.8369 0.7776 557690.7900 16.1291 16.3283 PRESSURE: 187240 153.811 101.196 130.467 88.8944 142.25 75.343 91.6524 110.463 155.971 GPRESSURE: 187240 162.716 139.813 189.127 85.2664 218.849 53.9898 30.4129 -7.20857 176.234 PRESSAVG: 187240 55.4586 60.7252 97.6892 45.8428 88.1656 -102.21 62.2185 -28.9839 1.81893 GPRESSAVG: 187240 55.6288 50.0514 98.3497 49.7753 85.137 -91.8409 52.0388 -40.4717 3.51649 TIMING: 187240 CPU: 568.359, 0.00290254/step Wall: 568.359, 0.00290254/step, 0.252166 hours remaining, 207.035156 MB of memory in use. ENERGY: 187240 759.0722 2047.4855 1987.4489 116.3734 -205945.6915 17867.6097 109.2758 0.0000 34312.5174 -148745.9086 299.6597 -183058.4261 -148648.5103 300.1125 150.6772 185.9332 557020.1080 48.4810 48.0941 PRESSURE: 187280 -43.6679 -198.024 77.5758 -207.236 -23.0179 306.651 84.8209 194.056 -264.539 GPRESSURE: 187280 -2.76179 -155.571 155.338 -273.909 4.91261 342.276 59.6909 126.131 -215.966 PRESSAVG: 187280 -19.781 65.7256 10.7127 62.4235 34.7069 211.458 -0.958048 188.755 -108.825 GPRESSAVG: 187280 -15.8584 68.0857 16.2153 60.6684 34.0618 210.995 1.31669 187.946 -111.135 TIMING: 187280 CPU: 568.476, 0.00291819/step Wall: 568.476, 0.00291819/step, 0.253494 hours remaining, 207.035156 MB of memory in use. ENERGY: 187280 744.9176 2092.4938 2001.7657 115.7944 -206064.9749 17705.2131 108.8328 0.0000 34527.7319 -148768.2255 301.5393 -183295.9575 -148668.2530 299.9817 -110.4083 -71.2716 557249.1109 -31.2998 -30.9771 PRESSURE: 187320 208.436 -189.943 -134.838 -250.811 -319.004 61.1559 -50.4281 -124.429 210.054 GPRESSURE: 187320 243.861 -186.843 -155.374 -207.288 -260.642 184.166 -7.89438 -207.934 225.444 PRESSAVG: 187320 -22.8112 -49.832 42.1126 -87.7608 -86.6652 216.491 88.0653 45.0767 173.779 GPRESSAVG: 187320 -25.8289 -48.3231 32.0365 -93.9861 -83.4584 216.667 92.3661 49.7963 173.775 TIMING: 187320 CPU: 568.591, 0.00287537/step Wall: 568.591, 0.00287537/step, 0.249742 hours remaining, 207.035156 MB of memory in use. ENERGY: 187320 715.6370 2062.1880 2001.5247 121.2904 -205854.0658 17783.0655 113.5523 0.0000 34340.7863 -148716.0215 299.9066 -183056.8078 -148624.1156 300.8937 33.1622 69.5545 556906.2777 21.4342 21.4959 PRESSURE: 187360 -204.177 29.967 -225.824 -19.4755 77.7953 155.018 -115.039 39.9343 -131.187 GPRESSURE: 187360 -162.787 -15.732 -263.776 -21.4126 124.712 217.398 -81.1553 14.8258 -121.271 PRESSAVG: 187360 2.24001 -83.2921 -110.97 -152.511 -23.1772 210.136 -15.0225 60.113 62.5932 GPRESSAVG: 187360 2.24598 -83.0258 -113.614 -149.504 -18.9898 208.101 -15.702 51.877 59.1105 TIMING: 187360 CPU: 568.71, 0.00296534/step Wall: 568.71, 0.00296534/step, 0.257523 hours remaining, 207.035156 MB of memory in use. ENERGY: 187360 723.4242 2097.7419 1997.8770 123.1288 -205765.4667 17568.8259 111.2262 0.0000 34450.3885 -148692.8540 300.8638 -183143.2425 -148601.6503 300.4126 -85.8564 -53.1155 557623.7203 13.8853 14.1222 PRESSURE: 187400 -145.057 -21.2784 -26.4814 -26.4477 -155.666 -155.419 150.873 -152.492 -0.693933 GPRESSURE: 187400 -125.871 -52.0888 17.5935 22.1562 -66.5274 -99.7674 106.167 -162.888 -5.75345 PRESSAVG: 187400 -122.8 -10.8482 -62.2664 -29.9853 45.6184 37.7343 83.1778 -25.1631 44.0159 GPRESSAVG: 187400 -121.87 -11.6176 -56.17 -25.2932 41.8383 36.3388 77.324 -15.1963 46.0804 TIMING: 187400 CPU: 568.828, 0.00294759/step Wall: 568.828, 0.00294759/step, 0.255949 hours remaining, 207.035156 MB of memory in use. ENERGY: 187400 735.8650 2058.0090 1970.9097 108.0260 -205454.9940 17456.7018 95.8540 0.0000 34396.9761 -148632.6525 300.3973 -183029.6286 -148537.3502 299.8675 -100.4724 -66.0507 558347.0306 -11.0554 -11.3170 PRESSURE: 187440 -184.257 57.697 -129.146 40.6711 -27.7931 61.7671 44.0162 98.2485 43.1161 GPRESSURE: 187440 -113.405 127.509 -138.503 -16.5608 25.7325 102.754 -18.1067 123.432 19.3478 PRESSAVG: 187440 -32.8378 33.1772 -223.489 24.9092 45.519 41.9623 -45.5859 82.0431 -69.7626 GPRESSAVG: 187440 -35.9778 41.9082 -220.763 15.8501 45.8982 44.1306 -39.611 72.2488 -66.5208 TIMING: 187440 CPU: 568.945, 0.00292258/step Wall: 568.945, 0.00292258/step, 0.253745 hours remaining, 207.035156 MB of memory in use. ENERGY: 187440 755.5996 2059.1334 1964.3806 111.5673 -205724.7475 17703.2672 106.6173 0.0000 34400.4392 -148623.7429 300.4276 -183024.1820 -148527.4655 300.2423 -56.3113 -22.7748 558555.6877 -19.0272 -18.8668 PRESSURE: 187480 -17.9478 8.33349 -74.9223 -24.863 -112.3 24.7728 120.79 6.36461 14.3565 GPRESSURE: 187480 11.2215 25.4519 -79.5302 -47.3769 -42.8842 47.2968 96.2354 -37.3675 16.0407 PRESSAVG: 187480 -74.4613 52.9668 -166.535 28.6511 36.3861 -43.2066 30.5729 -35.6713 -1.55938 GPRESSAVG: 187480 -73.3488 45.4589 -174.105 26.836 34.8191 -41.3509 34.6752 -29.6259 -0.676978 TIMING: 187480 CPU: 569.059, 0.00287014/step Wall: 569.059, 0.00287014/step, 0.24916 hours remaining, 207.035156 MB of memory in use. ENERGY: 187480 726.0417 2020.2328 1983.6851 116.3763 -205749.3046 17771.1296 124.4590 0.0000 34409.7740 -148597.6061 300.5091 -183007.3801 -148500.6187 300.7423 -38.6305 -5.2073 558828.4417 -13.2115 -13.0689 PRESSURE: 187520 -252.81 -76.7447 -167.248 -75.2351 42.7685 -155.162 -53.3998 -154.598 159.254 GPRESSURE: 187520 -160.947 -108.07 -279.58 -59.7198 54.9872 -231.439 36.4115 -65.9528 151.106 PRESSAVG: 187520 -113.334 43.0021 -193.085 19.2825 74.1615 -54.8019 -41.0858 -72.9356 18.8579 GPRESSAVG: 187520 -110.354 41.031 -198.152 25.5406 75.4456 -56.3402 -42.3093 -72.1625 13.366 TIMING: 187520 CPU: 569.174, 0.00287608/step Wall: 569.174, 0.00287608/step, 0.249644 hours remaining, 207.035156 MB of memory in use. ENERGY: 187520 705.8912 2000.4117 1992.9543 124.6799 -205984.6534 17865.0496 117.4050 0.0000 34551.7150 -148626.5468 301.7487 -183178.2618 -148527.6824 300.2773 -16.9291 15.0489 558163.6043 -6.7715 -7.1809 PRESSURE: 187560 -76.3272 -11.7562 -85.0612 -5.25291 -101.704 -28.3048 -155.973 29.6836 95.5341 GPRESSURE: 187560 -66.8229 -22.2483 -50.8268 -51.4881 -72.7101 -52.5339 -123.18 6.02758 150.43 PRESSAVG: 187560 84.6938 -76.0615 -65.9782 -66.2228 6.09495 -47.0723 -34.146 -9.90037 18.3403 GPRESSAVG: 187560 80.4857 -80.1233 -60.5424 -68.3921 4.14996 -48.7485 -30.373 -18.2383 25.2094 TIMING: 187560 CPU: 569.291, 0.00291687/step Wall: 569.291, 0.00291687/step, 0.253152 hours remaining, 207.035156 MB of memory in use. ENERGY: 187560 730.4090 2060.7338 1983.6197 113.9630 -206030.8407 17845.8300 114.7218 0.0000 34566.8804 -148614.6831 301.8812 -183181.5635 -148513.0493 300.8473 -27.4990 3.6324 558032.1144 36.3764 36.6150 PRESSURE: 187600 172.266 94.6794 141.49 60.4178 264.175 64.5985 -12.9354 142.27 61.3375 GPRESSURE: 187600 219.406 27.3863 188.453 -16.3192 312.805 39.635 -55.9359 138.993 65.6333 PRESSAVG: 187600 -184.287 6.60498 65.365 -1.73749 81.9143 -46.8253 -65.1849 13.0614 63.6744 GPRESSAVG: 187600 -185.657 11.8566 68.822 -1.0474 87.9444 -52.1205 -72.5223 22.3701 59.553 TIMING: 187600 CPU: 569.408, 0.00292263/step Wall: 569.408, 0.00292262/step, 0.253619 hours remaining, 207.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 187600 719.6908 2070.9616 1984.2058 123.5448 -205947.5951 17922.7901 111.3039 0.0000 34376.6757 -148638.4225 300.2201 -183015.0982 -148542.3591 301.1047 165.9260 199.2815 556869.7029 -12.8994 -12.7197 PRESSURE: 187640 434.896 7.38992 81.9582 -36.1848 220.251 -45.0326 -14.5248 55.0529 -22.6111 GPRESSURE: 187640 412.663 -27.0231 21.3389 10.831 247.287 -93.9575 12.6478 57.8961 64.5337 PRESSAVG: 187640 70.1509 27.5924 95.0712 -17.6804 49.4134 -21.1778 -52.5667 66.496 -53.0165 GPRESSAVG: 187640 66.2091 32.766 91.9994 -17.8683 46.3034 -9.68911 -43.3442 63.1338 -46.6326 TIMING: 187640 CPU: 569.525, 0.00291969/step Wall: 569.525, 0.00291969/step, 0.253332 hours remaining, 207.035156 MB of memory in use. ENERGY: 187640 685.2562 2050.3720 1992.5024 117.5685 -205784.4469 17926.6192 108.1984 0.0000 34298.8388 -148605.0915 299.5403 -182903.9302 -148505.8484 300.5341 210.8454 241.4944 556652.3556 22.1826 21.9599 PRESSURE: 187680 -51.459 12.3373 -102.627 8.59151 -36.6995 87.6014 -56.0875 142.553 -402.163 GPRESSURE: 187680 -25.4592 101.177 -53.1347 -70.567 -30.2521 29.2396 -86.2059 229.272 -333.636 PRESSAVG: 187680 8.0909 -3.50307 -79.069 -34.7522 42.8899 -26.8052 -97.762 43.5647 -42.086 GPRESSAVG: 187680 11.2477 -9.29078 -81.3999 -36.5654 45.5252 -40.5587 -105.116 48.7579 -47.3249 TIMING: 187680 CPU: 569.644, 0.00298726/step Wall: 569.644, 0.00298726/step, 0.259162 hours remaining, 207.035156 MB of memory in use. ENERGY: 187680 726.5166 2091.2447 1979.0993 133.5616 -205546.5909 17511.7032 109.3225 0.0000 34412.4946 -148582.6484 300.5329 -182995.1430 -148488.3415 300.4451 -163.4404 -129.7825 556928.1657 2.9649 3.1493 PRESSURE: 187720 -237.395 -47.3974 -31.3875 27.7888 -140.688 -72.0806 91.5015 -82.0238 -303.979 GPRESSURE: 187720 -189.291 -100.852 -34.363 -3.26502 -162.506 -58.184 10.9276 -100.134 -227.171 PRESSAVG: 187720 -92.9451 -117.668 -70.4716 -78.0561 23.7018 3.02287 9.27245 21.2445 -34.6242 GPRESSAVG: 187720 -94.5269 -118.248 -56.2045 -81.9341 20.2356 6.87334 4.96412 18.8516 -30.627 TIMING: 187720 CPU: 569.762, 0.00294912/step Wall: 569.762, 0.00294912/step, 0.25582 hours remaining, 207.035156 MB of memory in use. ENERGY: 187720 707.8947 2097.6575 2001.3931 112.0089 -205095.4381 17211.8229 110.1357 0.0000 34363.7809 -148490.7444 300.1074 -182854.5252 -148392.6802 301.2824 -227.3540 -192.9893 557011.8102 -34.6225 -34.9728 PRESSURE: 187760 -294.483 -43.7214 -110.099 11.5523 -72.3944 -91.3241 41.1552 -98.8252 99.2676 GPRESSURE: 187760 -216.254 -98.0561 -77.7646 21.7918 -38.4981 -97.8504 94.2644 -36.7622 86.0514 PRESSAVG: 187760 -157.569 -36.7695 -164.793 23.3647 43.0876 -97.1435 -22.1298 -112.11 55.1022 GPRESSAVG: 187760 -158.905 -34.5346 -181.014 22.9139 46.0035 -85.1427 -14.3549 -115.72 52.6441 TIMING: 187760 CPU: 569.879, 0.00291816/step Wall: 569.879, 0.00291817/step, 0.253102 hours remaining, 207.035156 MB of memory in use. ENERGY: 187760 743.9060 2096.4389 1997.1369 115.1091 -205620.6459 17571.1854 105.9708 0.0000 34398.7556 -148592.1432 300.4129 -182990.8988 -148491.6208 300.3557 -89.2033 -56.2335 556502.5221 -19.7930 -20.0857 PRESSURE: 187800 28.8713 -117.567 -110.352 -61.9374 -117.65 -53.8551 35.2175 -71.9223 35.4334 GPRESSURE: 187800 48.1661 -108.317 -242.921 -68.0499 -64.6726 -12.5867 119.726 -8.4278 64.4877 PRESSAVG: 187800 -5.42288 -108.341 -91.0286 -50.1969 -39.3947 23.1582 67.3217 5.17041 107.304 GPRESSAVG: 187800 -0.767781 -109.961 -87.3239 -40.6967 -39.9236 16.5652 58.9939 12.6887 103.483 TIMING: 187800 CPU: 569.995, 0.00290579/step Wall: 569.995, 0.0029058/step, 0.251997 hours remaining, 207.035156 MB of memory in use. ENERGY: 187800 744.0106 2033.1916 1981.4427 128.5780 -205607.9705 17760.2057 112.3886 0.0000 34380.7239 -148467.4294 300.2554 -182848.1533 -148363.2129 300.7710 -17.7818 15.9937 556682.8512 20.8288 20.9304 PRESSURE: 187840 -36.9116 -1.48932 -152.495 35.1776 -79.5915 -3.64322 -64.3758 15.2612 191.608 GPRESSURE: 187840 -34.9132 -55.1699 -137.349 96.8248 -5.02953 30.4306 -73.1132 -69.526 218.805 PRESSAVG: 187840 16.5161 -114.118 -47.274 -69.6641 -105.534 -52.3791 81.2898 -46.9816 197.794 GPRESSAVG: 187840 13.5879 -116.671 -53.71 -73.8907 -105.585 -59.5664 84.6208 -45.1468 201.889 TIMING: 187840 CPU: 570.111, 0.00290089/step Wall: 570.111, 0.00290089/step, 0.251539 hours remaining, 207.035156 MB of memory in use. ENERGY: 187840 706.5328 2062.7122 1994.5049 114.4400 -205772.4100 17735.3020 107.3090 0.0000 34569.9769 -148481.6322 301.9082 -183051.6091 -148390.5604 300.5515 25.0351 59.6207 556514.6393 36.2588 36.6306 PRESSURE: 187880 21.0767 -92.4829 -129.377 -90.5068 -164.19 -60.3887 -133.205 -56.6318 -134.397 GPRESSURE: 187880 62.0293 -29.2385 -148.89 -95.8464 -104.248 -10.0283 -189.322 -54.5638 -142.366 PRESSAVG: 187880 23.4399 -41.6588 -103.605 -19.1748 -3.11347 -91.2891 -64.6662 -78.6709 35.8571 GPRESSAVG: 187880 30.2245 -35.507 -93.32 -17.5598 -6.9358 -81.572 -70.6469 -83.5195 33.9475 TIMING: 187880 CPU: 570.228, 0.00291898/step Wall: 570.228, 0.00291898/step, 0.253075 hours remaining, 207.035156 MB of memory in use. ENERGY: 187880 752.4328 2086.4293 1982.4674 114.3239 -205677.4506 17658.9165 109.3533 0.0000 34555.4052 -148418.1222 301.7809 -182973.5275 -148323.7565 301.5773 -92.5035 -61.5283 556680.9514 18.7278 19.0787 PRESSURE: 187920 138.546 15.7398 50.7551 25.9226 -189.307 73.307 -56.4993 98.4499 -207.525 GPRESSURE: 187920 208.12 -64.3047 42.8449 -2.10069 -157.873 36.0009 -52.6148 23.626 -196.514 PRESSAVG: 187920 118.48 -47.6877 -38.8933 -39.2049 -74.5483 -73.6354 -96.159 -63.1044 -90.0005 GPRESSAVG: 187920 115.414 -54.0048 -33.8305 -34.3638 -69.7477 -81.2124 -94.6189 -58.6618 -91.7967 TIMING: 187920 CPU: 570.346, 0.00294553/step Wall: 570.346, 0.00294553/step, 0.255345 hours remaining, 207.035156 MB of memory in use. ENERGY: 187920 735.2467 2036.3504 1954.4926 117.5647 -205299.0689 17383.5787 102.3727 0.0000 34582.7575 -148386.7057 302.0198 -182969.4632 -148288.2686 300.7351 -86.0956 -48.7558 557156.9305 -15.3562 -15.3767 PRESSURE: 187960 -72.1709 -166.624 94.6363 -126.651 61.3877 -345.991 -0.243596 -232.367 160.118 GPRESSURE: 187960 -62.9835 -265.231 111.906 -96.6357 108.494 -331.504 -34.4051 -187.535 202.437 PRESSAVG: 187960 -32.4203 -26.2893 33.8098 -2.41148 124.274 -69.4572 -89.2494 -1.55089 8.74013 GPRESSAVG: 187960 -33.3328 -27.4651 45.8789 -4.35529 125.122 -60.7444 -94.0196 -11.7643 8.4538 TIMING: 187960 CPU: 570.463, 0.00292674/step Wall: 570.463, 0.00292674/step, 0.253683 hours remaining, 207.035156 MB of memory in use. ENERGY: 187960 706.2853 2141.1083 1951.0841 116.5364 -205785.5333 17805.4137 111.7238 0.0000 34499.3830 -148453.9987 301.2917 -182953.3817 -148353.7326 301.6062 49.7782 82.6493 556411.1035 33.5313 33.4142 PRESSURE: 188000 153.213 40.0748 -140.268 60.3324 -101.475 -119.934 -134.864 45.1454 -116.593 GPRESSURE: 188000 112.983 76.8104 -24.9819 27.5691 -26.3907 -104.249 -181.277 -9.05077 -48.2457 PRESSAVG: 188000 -25.9725 65.3546 -84.117 95.7436 125.964 -221.095 -108.673 -77.0968 0.964249 GPRESSAVG: 188000 -23.4841 72.1816 -96.3064 92.025 126.548 -219.088 -89.7127 -72.1837 -1.64312 TIMING: 188000 CPU: 570.581, 0.0029429/step Wall: 570.581, 0.0029429/step, 0.255051 hours remaining, 207.035156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 188000 708.6915 2041.6398 1980.6887 116.0300 -205398.3099 17464.5373 119.7878 0.0000 34537.4817 -148429.4531 301.6244 -182966.9348 -148336.1374 302.1561 -21.6181 12.7821 556588.2429 33.6518 33.8068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 188000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 188000 WRITING COORDINATES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 188000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 188040 -353.433 30.5274 -159.203 51.1858 -89.9077 8.84844 -183.722 221.129 -91.0157 GPRESSURE: 188040 -277.152 -107.212 -114.687 63.7659 -114.658 15.8986 -47.2816 238.395 -43.9874 PRESSAVG: 188040 66.3861 -67.2545 4.55268 -50.3629 46.644 -92.3379 -5.77744 94.4828 50.2854 GPRESSAVG: 188040 69.5103 -73.7054 4.77966 -46.7926 43.5906 -97.618 -12.2181 100.47 50.6834 TIMING: 188040 CPU: 570.885, 0.00760849/step Wall: 570.885, 0.0076085/step, 0.659318 hours remaining, 207.035156 MB of memory in use. ENERGY: 188040 712.7924 2053.1184 1995.8330 117.0318 -205117.1154 17255.4225 125.6786 0.0000 34408.6892 -148448.5495 300.4996 -182857.2387 -148352.4973 300.8383 -178.1187 -145.2660 556817.4529 54.4385 54.5948 PRESSURE: 188080 -239.799 -30.455 -32.4894 -62.7693 -352.699 -80.7582 -52.5497 -52.2229 -38.7659 GPRESSURE: 188080 -223.28 -54.3317 -33.7142 -89.1247 -293.357 5.72155 0.30292 -109.714 -1.40723 PRESSAVG: 188080 -199.562 -7.80752 -114.013 -15.3506 -21.1776 17.2631 -126.497 151.116 67.5203 GPRESSAVG: 188080 -197.943 -6.47533 -124.539 -21.9797 -25.4726 19.0767 -125.208 148.493 69.5551 TIMING: 188080 CPU: 571.002, 0.0029196/step Wall: 571.002, 0.0029196/step, 0.252968 hours remaining, 207.035156 MB of memory in use. ENERGY: 188080 743.5470 2062.5262 1972.5414 116.7300 -205141.7641 17319.1510 108.5662 0.0000 34310.4110 -148508.2912 299.6414 -182818.7022 -148410.5826 299.7717 -210.4212 -172.6816 557204.7676 -51.0732 -51.2869 PRESSURE: 188120 -93.8506 45.2808 -40.7325 7.31004 87.2363 147.665 -40.9958 134.898 -308.03 GPRESSURE: 188120 -56.139 -93.0223 31.0824 18.6087 107.058 138.636 -58.9655 182.574 -253.611 PRESSAVG: 188120 -71.8685 5.59439 -76.5176 -30.3814 -32.9569 38.1326 -77.2666 39.5492 40.7672 GPRESSAVG: 188120 -75.0589 12.38 -65.6528 -33.118 -30.1208 33.1712 -83.4712 50.0985 40.8223 TIMING: 188120 CPU: 571.119, 0.00292817/step Wall: 571.119, 0.00292817/step, 0.253677 hours remaining, 207.035156 MB of memory in use. ENERGY: 188120 689.9102 2075.5574 1988.0664 113.0446 -205307.5672 17441.1740 107.7990 0.0000 34389.2393 -148502.7763 300.3298 -182892.0156 -148400.5864 300.2333 -104.8815 -67.5641 557425.8164 -21.3527 -21.4525 PRESSURE: 188160 -162.02 73.7029 138.149 75.4442 -74.1503 -105.885 104.211 -98.1046 18.4946 GPRESSURE: 188160 -152.963 96.2145 108.174 113.839 -22.0011 -93.5525 153.821 -44.6452 68.9222 PRESSAVG: 188160 -107.936 143.29 1.0521 126.118 -51.1951 64.163 -25.3928 53.8114 94.2254 GPRESSAVG: 188160 -106.49 135.766 -2.44516 140.611 -50.4729 78.053 -23.523 40.428 91.8468 TIMING: 188160 CPU: 571.237, 0.00294461/step Wall: 571.237, 0.00294461/step, 0.255069 hours remaining, 207.035156 MB of memory in use. ENERGY: 188160 679.5163 2159.4312 1982.9097 127.4922 -205633.8190 17576.3835 106.5679 0.0000 34520.4345 -148481.0837 301.4755 -183001.5182 -148382.3419 301.1462 -72.5584 -35.3471 557174.8033 -21.6352 -21.7054 PRESSURE: 188200 8.17054 112.909 27.0895 63.1176 -159.817 77.5129 -11.6834 72.3861 -89.2192 GPRESSURE: 188200 35.0356 51.448 47.2643 79.9586 -148.147 14.5518 -30.1765 130.147 -30.3987 PRESSAVG: 188200 0.513602 57.4415 13.7004 34.0869 41.6135 -7.35914 -19.0508 -5.33683 -27.9752 GPRESSAVG: 188200 -3.69091 58.7596 6.74806 21.4952 44.0604 -13.6142 -19.2854 -3.47961 -25.492 TIMING: 188200 CPU: 571.354, 0.00293458/step Wall: 571.354, 0.00293458/step, 0.254167 hours remaining, 207.035156 MB of memory in use. ENERGY: 188200 712.1712 2097.7946 1976.7259 103.5218 -205572.0430 17563.4203 107.3832 0.0000 34547.9109 -148463.1152 301.7155 -183011.0261 -148367.5431 301.2037 -80.2884 -47.8367 557554.9992 4.7173 4.9592 PRESSURE: 188240 -36.0063 40.8684 -29.0974 16.8494 -131.552 -43.5084 -64.3647 -79.4977 -155.03 GPRESSURE: 188240 27.3835 60.6562 -15.0253 81.4714 -97.4381 -164.655 -75.2071 -18.5396 -149.154 PRESSAVG: 188240 104.833 -4.93235 -42.1594 -42.3942 -216.177 -63.4518 -83.7858 -73.6754 -10.217 GPRESSAVG: 188240 105.347 5.42108 -34.1607 -59.2629 -222.285 -73.244 -77.244 -72.8781 -5.62415 TIMING: 188240 CPU: 571.472, 0.00293978/step Wall: 571.472, 0.00293978/step, 0.254585 hours remaining, 207.035156 MB of memory in use. ENERGY: 188240 719.0179 2082.8377 1987.4991 116.8287 -205320.4639 17478.5478 115.7639 0.0000 34335.9640 -148484.0047 299.8645 -182819.9687 -148395.5007 299.8153 -107.5294 -73.0695 557452.8547 -40.5205 -40.8539 PRESSURE: 188280 -174.945 34.46 -36.8434 29.3605 -245.94 63.072 -124.258 -123.425 -295.985 GPRESSURE: 188280 -97.7742 75.0017 -68.3089 -97.2661 -193.28 -24.1159 -87.1956 -96.5034 -321.24 PRESSAVG: 188280 59.3785 -71.9145 14.4461 -81.788 -19.6733 66.1919 -42.2456 -56.4974 -5.68476 GPRESSAVG: 188280 56.2632 -82.0103 0.893439 -64.6305 -10.5125 71.6135 -43.3252 -54.4893 -10.713 TIMING: 188280 CPU: 571.587, 0.00289098/step Wall: 571.587, 0.00289098/step, 0.250327 hours remaining, 207.035156 MB of memory in use. ENERGY: 188280 742.1857 2066.2465 1981.9135 110.9192 -204949.9779 17267.0250 115.2407 0.0000 34184.1256 -148482.3217 298.5385 -182666.4473 -148383.2862 300.0700 -238.9565 -204.0980 558077.5908 11.3402 11.6792 LDB: ============= START OF LOAD BALANCING ============== 574.997 LDB: ============== END OF LOAD BALANCING =============== 574.997 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 574.998 PRESSURE: 188320 23.4615 67.5085 -213 32.6473 45.2172 119.673 -277.539 -69.2616 -162.722 GPRESSURE: 188320 31.1673 116.99 -219.565 76.7649 83.6269 128.306 -250.325 -53.3164 -109.29 PRESSAVG: 188320 43.8641 31.3328 28.875 9.10772 112.636 47.4705 -57.3324 -160.913 -141.822 GPRESSAVG: 188320 44.7954 36.834 38.6323 3.2881 106.793 42.212 -69.8884 -162.506 -136.968 TIMING: 188320 CPU: 571.706, 0.00297756/step Wall: 571.706, 0.00297756/step, 0.257791 hours remaining, 207.191406 MB of memory in use. ENERGY: 188320 740.9409 2046.0721 1969.0938 115.0502 -205622.7752 17575.5760 122.0162 0.0000 34613.9915 -148440.0345 302.2926 -183054.0259 -148347.4511 301.0367 -31.3479 1.8348 556884.5194 4.8927 4.8734 PRESSURE: 188360 -14.4836 57.5756 -93.6588 23.1312 -58.9855 91.695 -57.6295 -1.32034 -8.586 GPRESSURE: 188360 38.9866 56.1363 -89.9118 76.7949 -30.6171 73.8398 -63.3303 -56.67 10.1291 PRESSAVG: 188360 -14.0614 70.3252 -53.597 20.9513 66.2276 20.7403 -65.9813 -115.271 -82.8273 GPRESSAVG: 188360 -15.1026 72.4655 -38.7672 25.1582 68.4554 27.7391 -72.1248 -116.42 -84.1749 TIMING: 188360 CPU: 571.824, 0.00293837/step Wall: 571.824, 0.00293837/step, 0.254365 hours remaining, 207.394531 MB of memory in use. ENERGY: 188360 718.5567 2010.4474 1971.6297 107.7100 -205385.0679 17608.8130 118.4795 0.0000 34356.4235 -148493.0081 300.0432 -182849.4316 -148395.3949 300.1912 -27.3517 6.1662 556815.4523 -10.2204 -10.2740 LDB: ============= START OF LOAD BALANCING ============== 575.293 LDB: Largest compute 4820 load 0.028303 is 24.1% of average load 0.117661 LDB: Average compute 0.001715 is 1.5% of average load 0.117661 LDB: TIME 575.296 LOAD: AVG 0.117661 MAX 0.161201 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.395 MB LDB: TIME 575.296 LOAD: AVG 0.117661 MAX 0.161201 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.395 MB LDB: TIME 575.296 LOAD: AVG 0.117661 MAX 0.161201 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.395 MB LDB: ============== END OF LOAD BALANCING =============== 575.298 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 575.302 PRESSURE: 188400 55.7241 -48.4225 63.7742 -17.9224 215.63 -95.3463 118.97 -91.5141 -166.366 GPRESSURE: 188400 117.98 -45.4871 107.889 17.7878 229.738 -61.0283 174.259 -127.42 -140.836 PRESSAVG: 188400 -39.3243 75.5587 -41.6611 78.9664 134.639 -15.9679 25.2583 -47.9447 -67.2433 GPRESSAVG: 188400 -37.3795 76.2547 -53.2949 82.2564 134.274 -6.96285 38.459 -51.4646 -68.7702 TIMING: 188400 CPU: 571.951, 0.00318171/step Wall: 571.951, 0.00318171/step, 0.275394 hours remaining, 206.089844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 188400 697.7107 2072.3058 1986.3335 113.7016 -205755.6724 17802.7240 118.2387 0.0000 34363.1097 -148601.5485 300.1016 -182964.6582 -148501.9458 300.5276 34.9960 68.9607 556352.0195 9.3573 9.3748 PRESSURE: 188440 80.5267 93.9897 71.2728 127.01 -57.9879 124.553 -7.22264 68.7347 -182.973 GPRESSURE: 188440 123.972 83.6467 63.8497 148.652 -53.2565 123.791 -12.8555 -0.227255 -125.843 PRESSAVG: 188440 116.914 42.3132 -50.7285 71.4674 32.3188 30.9175 -52.0179 21.6912 -92.021 GPRESSAVG: 188440 110.556 37.3375 -51.4568 66.2104 34.7561 14.3368 -57.3361 22.3813 -87.4584 TIMING: 188440 CPU: 572.068, 0.00292326/step Wall: 572.068, 0.00292326/step, 0.252992 hours remaining, 206.160156 MB of memory in use. ENERGY: 188440 724.6768 1995.3377 1952.8784 127.9079 -205501.9701 17577.5062 116.5530 0.0000 34306.3579 -148700.7522 299.6060 -183007.1101 -148605.3018 300.3531 -53.4782 -18.3756 556042.1367 19.0707 19.2844 PRESSURE: 188480 187.577 7.12267 69.4453 30.2559 -298.897 28.1169 -72.7488 -65.177 154.968 GPRESSURE: 188480 233.273 24.0091 235.382 54.6116 -216.345 130.299 -169.737 -43.7702 135.156 PRESSAVG: 188480 151.579 -15.3479 31.4521 14.7056 -184.887 155.473 -104.822 64.0763 5.93783 GPRESSAVG: 188480 162.331 -12.5201 39.6178 19.7785 -189.941 159.978 -106.1 71.0788 -1.07806 TIMING: 188480 CPU: 572.184, 0.00290638/step Wall: 572.184, 0.00290638/step, 0.251499 hours remaining, 206.160156 MB of memory in use. ENERGY: 188480 723.6569 2036.1658 1986.5149 119.5046 -205877.4095 17727.0135 110.9101 0.0000 34523.5127 -148650.1311 301.5024 -183173.6438 -148556.8472 300.2361 14.5493 50.6946 555501.8214 -9.1234 -9.5629 PRESSURE: 188520 -113.909 114.498 147.45 143.354 -162.745 57.747 44.6893 33.376 -236.42 GPRESSURE: 188520 -95.4813 124.836 150.181 144.737 -78.3288 151.301 53.0364 -0.458519 -239.2 PRESSAVG: 188520 79.8897 -61.9155 92.5824 -40.6666 2.59886 124.963 -29.4297 59.9376 -22.2841 GPRESSAVG: 188520 82.7105 -64.631 82.4245 -48.4933 2.84241 123.941 -22.8732 47.5854 -26.0199 TIMING: 188520 CPU: 572.302, 0.00294548/step Wall: 572.302, 0.00294548/step, 0.25485 hours remaining, 206.160156 MB of memory in use. ENERGY: 188520 751.7489 2049.4848 1949.3576 130.3236 -205648.6871 17515.1787 109.9850 0.0000 34451.2824 -148691.3260 300.8716 -183142.6084 -148601.5293 301.4048 -171.0245 -137.6699 556482.2980 20.0681 19.8444 PRESSURE: 188560 -175.76 -5.83854 153.115 23.8895 -123.59 43.2009 66.5156 49.7042 -147.772 GPRESSURE: 188560 -142.458 41.2341 184.804 60.418 -57.0908 25.0345 -30.7131 89.1396 -150.06 PRESSAVG: 188560 -8.85598 -49.8006 148.374 -10.1311 -58.7166 22.5866 66.232 32.0082 -89.187 GPRESSAVG: 188560 -17.1762 -47.5132 151.481 -0.606568 -56.4715 22.5781 61.599 41.6574 -83.2156 TIMING: 188560 CPU: 572.42, 0.00294277/step Wall: 572.42, 0.00294278/step, 0.254583 hours remaining, 206.160156 MB of memory in use. ENERGY: 188560 724.4792 2053.5474 1974.7698 118.1363 -205590.1008 17493.6472 115.9969 0.0000 34410.0384 -148699.4855 300.5114 -183109.5239 -148610.8269 300.5436 -149.0407 -116.5363 556072.2489 -52.2532 -52.2878 PRESSURE: 188600 -131.762 20.9075 -108.548 -6.99964 -264.074 -229.277 -127.137 -267.98 438.339 GPRESSURE: 188600 -84.7736 -0.565851 -73.4961 77.4017 -191.63 -253.196 -190.929 -237.19 415.937 PRESSAVG: 188600 -4.59289 43.1013 17.9856 54.4032 -9.56106 -40.7689 -38.3986 -51.4104 -17.5344 GPRESSAVG: 188600 -3.86138 35.8781 12.6841 49.1675 -7.88557 -42.5617 -35.1498 -49.2562 -18.8561 TIMING: 188600 CPU: 572.536, 0.00289268/step Wall: 572.536, 0.00289268/step, 0.250216 hours remaining, 206.160156 MB of memory in use. ENERGY: 188600 692.8258 2069.0111 1977.9984 124.3051 -205443.4825 17574.0314 112.2357 0.0000 34144.3507 -148748.7242 298.1911 -182893.0749 -148647.8144 300.0640 14.1677 46.5114 556045.9564 -10.5628 -10.2010 PRESSURE: 188640 -148.465 55.4816 190.998 18.9596 -184.283 -52.6314 220.883 -49.8522 -296.682 GPRESSURE: 188640 -102.326 64.494 167.568 98.9589 -125.03 -38.5963 139.608 -101.964 -300.739 PRESSAVG: 188640 -67.4877 63.5504 -0.245166 17.3132 -61.8993 -9.90275 8.65708 -16.0268 51.1245 GPRESSAVG: 188640 -64.3758 59.0207 17.1285 23.8432 -66.6239 -1.56131 -0.54439 -26.9232 52.0975 TIMING: 188640 CPU: 572.651, 0.00288438/step Wall: 572.651, 0.00288438/step, 0.249467 hours remaining, 206.160156 MB of memory in use. ENERGY: 188640 728.8209 2045.9508 1945.8624 108.8165 -205256.8372 17264.1100 110.5149 0.0000 34375.8444 -148676.9173 300.2128 -183052.7617 -148579.3217 299.1077 -209.8103 -176.0317 556644.1989 -26.0875 -26.3007 PRESSURE: 188680 -12.5311 87.9657 -173.402 81.2168 -145.801 -40.365 -105.769 -88.438 -205.536 GPRESSURE: 188680 25.3751 36.8301 -136.639 55.0975 -74.3936 -68.5349 -161.792 -147.164 -208.362 PRESSAVG: 188680 25.9879 95.3366 -128.042 79.5377 -50.7126 -39.5836 -76.9102 -64.2724 -4.58144 GPRESSAVG: 188680 21.0902 106.758 -145.938 74.0518 -39.7726 -42.2234 -77.155 -50.8089 -10.4868 TIMING: 188680 CPU: 572.768, 0.00292143/step Wall: 572.768, 0.00292143/step, 0.252639 hours remaining, 206.160156 MB of memory in use. ENERGY: 188680 720.7740 2077.0930 1949.4143 116.7053 -205787.6671 17508.0975 106.8439 0.0000 34644.4338 -148664.3054 302.5585 -183308.7392 -148568.5073 300.6563 -121.2895 -85.7934 556040.6576 -9.7687 -9.7231 PRESSURE: 188720 -85.0573 107.154 -129.655 85.433 41.5317 32.3154 -17.6685 -66.9492 47.6993 GPRESSURE: 188720 -26.908 73.7973 -85.469 97.1305 99.4752 25.3536 -56.8865 -55.7202 23.4515 PRESSAVG: 188720 -54.1163 65.6583 -89.288 50.5101 123.321 -67.0653 -0.953816 -135.73 -3.68632 GPRESSAVG: 188720 -55.1243 58.5375 -75.3823 59.7251 118.521 -77.8605 0.924008 -140.792 3.28663 TIMING: 188720 CPU: 572.884, 0.00291055/step Wall: 572.884, 0.00291055/step, 0.251666 hours remaining, 206.160156 MB of memory in use. ENERGY: 188720 718.8632 2076.3483 1955.8974 127.7809 -205757.3468 17636.6749 119.6686 0.0000 34466.5969 -148655.5166 301.0054 -183122.1135 -148559.5880 300.8686 1.3912 32.0062 555705.0683 21.8394 22.2278 PRESSURE: 188760 -9.89415 107.832 -50.6068 129.811 -63.2454 -8.98085 97.929 -49.5101 38.7462 GPRESSURE: 188760 8.33403 162.587 -2.16293 78.8803 -37.443 -31.6608 80.5748 -106.696 91.1669 PRESSAVG: 188760 -32.1437 -57.5026 -104.611 -68.1538 -69.8896 -57.1123 39.2399 -135.228 205.989 GPRESSAVG: 188760 -26.9643 -43.9268 -120.528 -82.4792 -76.5755 -53.4449 41.53 -129.251 207.79 TIMING: 188760 CPU: 573.001, 0.00291384/step Wall: 573.001, 0.00291384/step, 0.251918 hours remaining, 206.160156 MB of memory in use. ENERGY: 188760 752.7080 2050.8989 1962.2082 116.0437 -205772.8068 17652.7161 120.2901 0.0000 34536.7679 -148581.1738 301.6182 -183117.9417 -148488.2511 301.4079 -11.4644 20.6860 556408.4034 34.6520 34.7500 PRESSURE: 188800 145.561 74.5605 -135.867 99.5551 320.665 109.686 6.88697 109.073 142.61 GPRESSURE: 188800 226.849 35.5458 -165.895 125.852 367.888 36.6137 67.9896 159.615 109.825 PRESSAVG: 188800 -87.6477 -43.5685 -178.719 -16.0207 82.0694 -17.2673 -29.9456 -36.9991 -23.2699 GPRESSAVG: 188800 -89.4169 -50.0367 -173.701 -3.61991 85.6759 -5.93575 -31.8016 -43.6515 -26.0937 TIMING: 188800 CPU: 573.119, 0.00295857/step Wall: 573.119, 0.00295857/step, 0.255752 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 188800 717.9532 2007.4165 1951.2856 121.8523 -205999.4681 17856.1744 110.6449 0.0000 34650.4931 -148583.6482 302.6114 -183234.1413 -148482.1012 300.9361 202.9453 234.8538 555543.3487 -9.6160 -9.9449 PRESSURE: 188840 36.9576 -160.279 -128.105 -133.697 10.9062 66.3611 -15.2471 82.4491 -3.37004 GPRESSURE: 188840 47.0314 -149.985 -151.44 -104.687 76.3022 100.15 -13.2053 -86.2429 26.0512 PRESSAVG: 188840 4.98499 -40.1978 -61.1722 -8.81692 16.3676 39.8016 67.0196 51.4207 34.3587 GPRESSAVG: 188840 4.17435 -49.1308 -66.7694 -15.4103 18.5101 44.5619 71.7672 44.6774 32.3797 TIMING: 188840 CPU: 573.237, 0.00294542/step Wall: 573.237, 0.00294542/step, 0.254582 hours remaining, 206.160156 MB of memory in use. ENERGY: 188840 697.2119 2019.9177 1982.9724 112.3344 -205637.7571 17601.6768 108.1199 0.0000 34466.7250 -148648.7990 301.0065 -183115.5239 -148563.1255 300.1521 14.8313 49.7949 556456.1277 18.5704 18.3547 PRESSURE: 188880 52.7844 14.329 -39.824 44.8471 31.3476 -136.647 -69.6929 -82.4995 247.58 GPRESSURE: 188880 116.782 -13.7253 -22.2895 107.924 66.6521 -124.874 -67.7847 -169.958 238.782 PRESSAVG: 188880 -34.0337 -74.5756 -111.447 -45.9477 65.371 -70.0659 -61.9938 -29.2375 92.0339 GPRESSAVG: 188880 -33.4859 -76.6946 -108.668 -39.6928 61.1798 -85.119 -53.1841 -23.986 97.1761 TIMING: 188880 CPU: 573.354, 0.00291408/step Wall: 573.354, 0.00291408/step, 0.251842 hours remaining, 206.160156 MB of memory in use. ENERGY: 188880 719.2995 2062.2663 1969.0941 113.7869 -205846.4814 17748.9655 112.5034 0.0000 34408.7192 -148711.8465 300.4999 -183120.5657 -148611.3794 300.1562 110.5708 140.7389 556555.9825 41.1237 41.6233 PRESSURE: 188920 113.645 87.1488 188.38 109.695 69.2861 -51.0223 69.1725 -34.568 159.278 GPRESSURE: 188920 135.078 46.2171 145.509 171.059 128.768 33.5448 96.2889 -31.8642 170.438 PRESSAVG: 188920 -1.67011 88.881 174.694 109.98 -112.081 -11.1172 84.2511 18.3538 28.0016 GPRESSAVG: 188920 -0.010763 92.6198 170.692 111.603 -110.469 -9.99926 85.9778 22.4599 23.6164 TIMING: 188920 CPU: 573.47, 0.0029139/step Wall: 573.47, 0.0029139/step, 0.251793 hours remaining, 206.160156 MB of memory in use. ENERGY: 188920 736.1076 2072.3660 1942.8434 128.3324 -206151.8097 17925.4032 111.5202 0.0000 34481.9860 -148753.2509 301.1398 -183235.2369 -148653.9512 299.4365 114.0697 144.7614 556803.2420 -28.5831 -28.9543 PRESSURE: 188960 97.7187 -244.113 23.084 -223.572 18.4125 -16.1023 -95.4031 -47.9808 60.4964 GPRESSURE: 188960 110.528 -201.269 101.057 -218.502 40.8138 26.9767 -156.568 -96.6233 102.601 PRESSAVG: 188960 28.2942 -38.7176 147.45 -17.7601 -99.9151 8.75264 17.2295 8.83166 119.825 GPRESSAVG: 188960 27.6317 -25.3712 148.772 -23.1752 -96.1872 9.09149 7.50587 6.24593 115.474 TIMING: 188960 CPU: 573.586, 0.00288551/step Wall: 573.586, 0.00288551/step, 0.249308 hours remaining, 206.160156 MB of memory in use. ENERGY: 188960 701.4342 2102.2367 1946.4685 113.1737 -205760.9106 17817.7679 108.8990 0.0000 34307.6701 -148663.2606 299.6174 -182970.9307 -148578.3890 300.2194 58.8759 84.6474 557607.3278 16.0679 15.6395 PRESSURE: 189000 -126.104 -93.8764 126.335 -55.871 -64.8953 146.773 48.1923 83.6852 114.706 GPRESSURE: 189000 -36.0291 -84.6094 116.274 -55.6307 -94.31 99.0157 6.20748 95.0391 152.744 PRESSAVG: 189000 -33.6406 -179.983 125.06 -149.489 0.346373 -3.31107 21.9305 -52.6165 -82.7734 GPRESSAVG: 189000 -35.2638 -192.599 126.104 -143.76 -0.603769 -3.44979 20.4339 -53.8858 -78.9222 TIMING: 189000 CPU: 573.703, 0.00293733/step Wall: 573.703, 0.00293733/step, 0.253753 hours remaining, 206.160156 MB of memory in use. ENERGY: 189000 683.7854 2024.7328 1981.6069 119.0870 -205686.9381 17689.6762 116.8283 0.0000 34360.8599 -148710.3615 300.0819 -183071.2214 -148610.8613 299.9692 -25.4309 7.4682 556440.1580 -38.6892 -38.2633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 189000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 189000 WRITING COORDINATES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 189000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 189040 143.788 -44.9807 161.866 2.00717 -72.9454 -54.718 16.3655 -130.996 -412.366 GPRESSURE: 189040 146.983 -94 234.001 84.5863 -39.2427 -94.4634 -29.4638 -65.26 -354.487 PRESSAVG: 189040 -87.8318 -82.7484 150.418 -49.0666 -121.761 40.9181 47.4072 -47.596 53.7222 GPRESSAVG: 189040 -91.2093 -86.7137 155.605 -48.1469 -116.058 39.5159 47.3318 -44.0264 51.8347 TIMING: 189040 CPU: 573.881, 0.00445935/step Wall: 573.881, 0.00445935/step, 0.385189 hours remaining, 206.160156 MB of memory in use. ENERGY: 189040 770.0860 2074.8449 1975.2216 106.5115 -205505.6469 17627.4387 121.7148 0.0000 34203.9736 -148625.8559 298.7118 -182829.8295 -148534.9122 299.9658 -113.8412 -82.2490 557170.3915 -51.9569 -51.8108 PRESSURE: 189080 127.816 -171.101 253.53 -97.7206 -135.55 71.2288 136.427 120.062 -224.886 GPRESSURE: 189080 178.049 -242.299 214.318 -71.5481 -155.052 75.2099 105.131 85.2878 -133.137 PRESSAVG: 189080 156.589 -141.233 147.21 -83.3822 46.3794 -224.923 0.112472 -239.562 2.29658 GPRESSAVG: 189080 162.461 -127.658 146.574 -96.9348 39.385 -217.033 3.03018 -236.195 3.96496 TIMING: 189080 CPU: 573.998, 0.0029246/step Wall: 573.998, 0.00292461/step, 0.252589 hours remaining, 206.160156 MB of memory in use. ENERGY: 189080 713.2899 2022.1897 1966.4010 123.1169 -205581.0558 17681.5551 123.8518 0.0000 34326.5769 -148624.0745 299.7825 -182950.6514 -148524.4110 299.7325 -77.5397 -36.7134 557467.4871 68.4215 68.6035 PRESSURE: 189120 -123.744 142.89 -23.5567 157.995 -257.714 -120.042 2.70414 8.09364 -33.5807 GPRESSURE: 189120 -37.3457 140.312 -0.349078 145.65 -225.081 -71.3624 46.5484 8.63732 -37.5444 PRESSAVG: 189120 86.4624 55.2204 47.1516 120.775 -146.243 11.4887 3.5584 103.426 -34.3136 GPRESSAVG: 189120 87.3373 56.2459 51.0549 122.271 -147.914 4.92119 1.43094 105.766 -34.2183 TIMING: 189120 CPU: 574.114, 0.0028896/step Wall: 574.114, 0.0028896/step, 0.249533 hours remaining, 206.160156 MB of memory in use. ENERGY: 189120 744.0890 2048.1670 1955.5823 111.2065 -205789.5479 17626.3689 124.9761 0.0000 34600.5764 -148578.5816 302.1754 -183179.1580 -148477.4706 301.2003 -138.3462 -99.9904 556786.8283 -31.3647 -31.5985 PRESSURE: 189160 40.4219 126.067 -7.30592 60.9353 133.496 -93.4326 31.4834 57.427 -248.136 GPRESSURE: 189160 83.3723 168.787 -77.7926 -29.4835 109.29 -144.684 88.2154 90.3839 -171.121 PRESSAVG: 189160 12.7799 113.635 -12.4766 82.5689 48.2813 -77.2839 22.4847 68.4382 28.1615 GPRESSAVG: 189160 9.81047 106.476 -18.9759 88.5597 54.6753 -79.2613 19.8601 66.7943 23.6844 TIMING: 189160 CPU: 574.231, 0.00292722/step Wall: 574.231, 0.00292722/step, 0.252749 hours remaining, 206.160156 MB of memory in use. ENERGY: 189160 741.7429 2078.3984 1971.7178 110.6836 -205861.1725 17781.1345 120.2995 0.0000 34363.6333 -148693.5626 300.1062 -183057.1959 -148593.7960 302.5239 -24.7391 7.1804 556837.8225 29.7409 29.3901 PRESSURE: 189200 -123.18 241.896 -40.3879 95.7285 82.3643 29.981 48.8488 54.8384 19.486 GPRESSURE: 189200 -32.4356 277.794 -117.96 99.8345 124.222 8.24758 80.907 115.988 -20.1089 PRESSAVG: 189200 74.2398 213.995 -93.4167 109.261 -13.2616 -14.8397 -30.7844 84.2436 -89.7762 GPRESSAVG: 189200 82.0114 216.434 -95.2141 107.479 -22.608 -10.1208 -26.1399 82.1317 -87.7491 TIMING: 189200 CPU: 574.346, 0.00288548/step Wall: 574.346, 0.00288548/step, 0.249113 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 189200 740.5380 2033.2525 1978.1788 101.5153 -205962.4543 17810.5224 113.6297 0.0000 34588.9267 -148595.8908 302.0737 -183184.8176 -148503.1035 300.5886 -7.1098 23.8926 556457.5958 -9.5993 -9.4486 PRESSURE: 189240 50.1492 173.333 -200.088 -22.3673 -119.326 -15.9381 -55.3487 -93.1609 79.473 GPRESSURE: 189240 79.8475 110.81 -307.661 -39.0878 -92.7449 22.1375 32.9432 -95.1955 120.696 PRESSAVG: 189240 -50.9989 217.339 29.8739 42.315 20.4231 48.2052 156.848 12.2073 -3.17941 GPRESSAVG: 189240 -62.0685 223.559 37.271 44.6267 27.8109 48.3743 153.238 5.18077 0.451584 TIMING: 189240 CPU: 574.462, 0.00288745/step Wall: 574.462, 0.00288745/step, 0.249251 hours remaining, 206.160156 MB of memory in use. ENERGY: 189240 762.3589 2041.4450 1956.6096 105.9069 -205913.6372 17842.5291 113.5413 0.0000 34559.1559 -148532.0905 301.8137 -183091.2464 -148441.6972 301.0868 3.4320 35.9328 556988.1391 -11.2517 -11.2687 PRESSURE: 189280 46.8375 176.68 -47.1765 36.09 -207.965 41.7509 112.066 -59.4858 256.936 GPRESSURE: 189280 105.535 214.55 -33.112 31.7206 -162.094 13.6124 38.738 13.8684 253.45 PRESSAVG: 189280 -12.3532 231.684 -81.0704 48.3423 -125.194 99.4969 69.0394 -8.9363 177.257 GPRESSAVG: 189280 -6.45486 220.736 -77.4312 47.9072 -131.375 103.805 69.8784 -7.76106 178.144 TIMING: 189280 CPU: 574.579, 0.00292916/step Wall: 574.579, 0.00292916/step, 0.252819 hours remaining, 206.160156 MB of memory in use. ENERGY: 189280 741.4981 2072.9419 1939.2104 111.7375 -205869.0172 17829.2330 114.6849 0.0000 34472.7554 -148586.9560 301.0591 -183059.7115 -148488.6307 300.9470 31.9364 65.6305 556409.4538 13.2369 13.4381 PRESSURE: 189320 -17.3755 32.3559 -105.452 -19.0099 -197.475 28.9953 -17.8477 -27.9824 38.5435 GPRESSURE: 189320 21.1744 133.767 -47.0803 -32.6596 -169.213 72.8748 -72.3161 17.7908 63.5841 PRESSAVG: 189320 53.9129 55.4679 -58.0404 -36.8979 25.163 128.307 67.3176 47.5374 61.6454 GPRESSAVG: 189320 52.4958 61.1627 -62.225 -38.2875 24.671 123.326 59.1172 59.3851 62.4374 TIMING: 189320 CPU: 574.695, 0.0029037/step Wall: 574.695, 0.0029037/step, 0.250589 hours remaining, 206.160156 MB of memory in use. ENERGY: 189320 705.4242 2035.3456 1952.3189 110.9799 -205186.0028 17494.2500 120.5808 0.0000 34268.2899 -148498.8135 299.2735 -182767.1034 -148405.3448 300.9394 -58.7691 -28.1515 557386.4695 46.9071 46.5348 PRESSURE: 189360 60.431 45.0949 30.2584 82.6264 -89.5207 -245.403 20.9916 -196.383 -149.661 GPRESSURE: 189360 138.209 -11.7976 47.0607 52.964 -44.1447 -174.067 -46.46 -215.478 -172.497 PRESSAVG: 189360 43.3813 56.7982 3.80897 52.2454 -154.16 -25.2898 32.3634 -9.38327 -101.847 GPRESSAVG: 189360 42.6029 42.1776 10.2157 63.414 -147.648 -27.0219 37.6985 -13.2852 -106.198 TIMING: 189360 CPU: 574.812, 0.00291827/step Wall: 574.812, 0.00291827/step, 0.251814 hours remaining, 206.160156 MB of memory in use. ENERGY: 189360 726.9858 2061.5367 1953.9883 120.5456 -205707.1498 17724.7572 123.3333 0.0000 34469.1630 -148526.8400 301.0278 -182996.0030 -148429.4910 299.7186 -59.5837 -26.1443 557157.0248 -70.8753 -70.4142 PRESSURE: 189400 139.588 9.02983 176.955 42.7728 212.769 61.8339 137.074 120.979 -38.1158 GPRESSURE: 189400 187.74 -5.22107 128.172 33.8974 170.492 88.7231 140.109 74.2998 50.7333 PRESSAVG: 189400 152.985 -74.0248 65.6604 -22.672 -53.086 -60.6245 50.2603 13.3601 -94.3757 GPRESSAVG: 189400 151.319 -67.517 58.0566 -24.2647 -51.0685 -63.9798 48.3895 10.1354 -94.2654 TIMING: 189400 CPU: 574.928, 0.00289473/step Wall: 574.928, 0.00289473/step, 0.249751 hours remaining, 206.160156 MB of memory in use. ENERGY: 189400 738.7522 2073.5959 1957.9206 106.6880 -205939.3099 17996.1269 123.1575 0.0000 34449.2828 -148493.7860 300.8542 -182943.0689 -148404.0734 300.0804 104.7469 136.3218 556824.9662 1.8411 1.9951 PRESSURE: 189440 166.248 -44.5423 75.924 -36.3899 -29.7333 -30.3214 101.996 -46.9499 -167.704 GPRESSURE: 189440 211.734 10.2611 148.232 -64.7418 25.8752 -96.1859 106.739 -75.626 -171.517 PRESSAVG: 189440 113.725 79.8475 115.614 86.0942 105.432 16.0791 90.941 33.2068 -295.473 GPRESSAVG: 189440 116.379 90.5667 114.792 73.9301 101.329 15.3258 85.7791 32.0041 -293.392 TIMING: 189440 CPU: 575.046, 0.00296374/step Wall: 575.046, 0.00296374/step, 0.255672 hours remaining, 206.160156 MB of memory in use. ENERGY: 189440 681.8182 2072.2926 1960.2480 110.4839 -205233.5219 17490.5863 113.7912 0.0000 34342.6882 -148461.6135 299.9232 -182804.3016 -148361.5258 299.9685 -10.3966 22.0306 556500.2418 -25.4387 -25.2282 PRESSURE: 189480 -35.4232 -35.1418 104.533 -9.3104 -93.7177 -211.898 189.91 -331.38 -445.118 GPRESSURE: 189480 -106.016 -29.6035 131.174 16.1881 -47.7214 -191.391 243.732 -314.791 -321.701 PRESSAVG: 189480 91.0256 30.8125 9.17451 51.4441 66.1736 -131.862 67.6659 -208.117 -186.088 GPRESSAVG: 189480 85.1486 19.3876 5.06746 59.465 63.9753 -124.791 81.2236 -205.574 -178.09 TIMING: 189480 CPU: 575.164, 0.00293998/step Wall: 575.164, 0.00293998/step, 0.25359 hours remaining, 206.160156 MB of memory in use. ENERGY: 189480 722.9056 2090.2824 1983.6550 121.5635 -205419.1566 17485.7332 106.8615 0.0000 34410.2534 -148497.9020 300.5133 -182908.1554 -148398.5348 300.5457 -191.4196 -158.4795 556879.8137 -9.6297 -9.6553 PRESSURE: 189520 -55.1703 33.0384 107.356 89.6443 73.974 -233.312 172.325 -282.31 216.254 GPRESSURE: 189520 -12.2146 15.7779 136.9 91.6883 149.501 -156.09 256.153 -371.393 198.352 PRESSAVG: 189520 -21.7278 -12.6629 98.6576 34.5334 -24.7532 -22.01 179.636 -108.184 7.48061 GPRESSAVG: 189520 -14.1122 -2.93574 110.231 30.0655 -18.5991 -17.0369 171.245 -111.749 -4.53918 TIMING: 189520 CPU: 575.281, 0.00293618/step Wall: 575.281, 0.00293618/step, 0.253229 hours remaining, 206.160156 MB of memory in use. ENERGY: 189520 704.6559 2064.9849 1981.2047 107.1986 -205671.7506 17937.0807 111.9204 0.0000 34326.5778 -148438.1277 299.7825 -182764.7055 -148342.2490 300.9697 78.3524 111.8797 557734.3129 -13.0001 -12.4168 PRESSURE: 189560 168.899 -50.6115 64.9821 -2.83005 -144.902 146.631 110.674 75.4276 -170.137 GPRESSURE: 189560 128.061 -77.2971 80.4271 -4.60115 -118.238 118.826 155.581 46.8486 -65.4617 PRESSAVG: 189560 60.5213 49.4366 138.572 95.4271 -82.821 -102.495 190.501 -153.145 30.1911 GPRESSAVG: 189560 59.7758 43.9936 130.817 94.0382 -90.9161 -107.416 187.916 -151.984 36.8959 TIMING: 189560 CPU: 575.398, 0.00291561/step Wall: 575.398, 0.00291561/step, 0.251423 hours remaining, 206.160156 MB of memory in use. ENERGY: 189560 695.7365 2042.2910 1968.4461 110.9501 -205450.9210 17595.9603 118.0708 0.0000 34561.3946 -148358.0715 301.8333 -182919.4662 -148258.5775 300.4240 -48.7131 -18.5462 557666.4449 2.6305 1.9185 PRESSURE: 189600 -28.9058 -56.543 -14.172 -61.1981 45.4973 65.718 79.3825 -81.4883 51.0646 GPRESSURE: 189600 69.972 34.9523 63.5214 -111.304 28.1948 106.492 53.9922 -71.8941 88.4198 PRESSAVG: 189600 65.3257 -6.52758 4.43663 21.9507 -160.805 117.804 63.3574 4.59652 17.1672 GPRESSAVG: 189600 68.4789 -1.23842 1.59949 20.9761 -158.609 116.386 58.0682 -3.07265 12.7486 TIMING: 189600 CPU: 575.514, 0.00290122/step Wall: 575.514, 0.00290122/step, 0.25015 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 189600 714.0219 2034.6611 1964.4719 113.6876 -205327.2121 17806.1157 119.7703 0.0000 34284.1926 -148290.2909 299.4124 -182574.4836 -148192.8589 300.5114 22.5520 62.1955 558362.6210 -26.1041 -25.7940 PRESSURE: 189640 269.588 -34.3257 -133.205 -92.5094 197.527 125.735 -7.26796 22.746 212.813 GPRESSURE: 189640 299.475 -74.997 -185.406 -67.5708 225.954 122.359 -43.9283 2.28706 253.431 PRESSAVG: 189640 155.589 -20.6864 -110.564 -52.839 -73.2213 36.8144 13.0679 -88.9315 23.8024 GPRESSAVG: 189640 152.776 -24.5005 -109.486 -53.1225 -71.2819 36.5785 18.5447 -86.3609 24.4593 TIMING: 189640 CPU: 575.632, 0.00295422/step Wall: 575.632, 0.00295422/step, 0.254687 hours remaining, 206.160156 MB of memory in use. ENERGY: 189640 701.5428 2025.4538 1966.1375 106.8611 -205690.4737 18031.5226 119.9467 0.0000 34444.4352 -148294.5740 300.8118 -182739.0092 -148205.1594 300.6311 226.6427 259.6199 557756.3623 35.3901 35.3179 PRESSURE: 189680 -241.037 -154.27 -183.619 -231.903 -53.4177 211.366 -138.618 166.115 -94.3412 GPRESSURE: 189680 -222.129 -181.103 -146.522 -30.2186 -25.6504 229.396 -115.897 151.168 -30.4589 PRESSAVG: 189680 -186.326 -41.0968 -117.634 -107.463 82.1727 101.94 -38.9432 26.956 130.855 GPRESSAVG: 189680 -181.758 -42.2841 -122.719 -90.3747 80.6902 104.902 -32.1552 23.8327 128.084 TIMING: 189680 CPU: 575.747, 0.00287798/step Wall: 575.747, 0.00287798/step, 0.248082 hours remaining, 206.160156 MB of memory in use. ENERGY: 189680 688.2311 2080.8957 1969.9388 105.2992 -205174.0322 17438.3363 120.7181 0.0000 34410.6512 -148359.9617 300.5168 -182770.6129 -148271.8634 300.8874 -129.5987 -92.7462 557995.8650 8.9006 9.0052 PRESSURE: 189720 -238.972 27.8086 -5.21203 -47.2664 38.039 66.6279 38.0944 144.706 117.865 GPRESSURE: 189720 -245.435 -8.54182 -16.3825 -117.192 86.237 -7.55292 4.7783 202.932 157.758 PRESSAVG: 189720 -65.2282 -11.5434 -12.1646 -89.5766 51.0533 138.548 45.8281 138.169 73.712 GPRESSAVG: 189720 -68.2289 -14.6439 -6.94123 -108.077 55.454 129.804 38.8338 150.431 71.6465 TIMING: 189720 CPU: 575.864, 0.00291601/step Wall: 575.864, 0.00291601/step, 0.251328 hours remaining, 206.160156 MB of memory in use. ENERGY: 189720 744.1754 2080.0631 1955.7469 108.0673 -205359.9395 17662.0762 124.3342 0.0000 34327.7854 -148357.6909 299.7931 -182685.4764 -148256.5338 300.7875 -27.6895 -0.4801 557112.3246 19.8457 19.6238 PRESSURE: 189760 -156.581 -157.819 -87.6886 -197.969 -199.414 -117.935 -64.8933 16.9618 1.8307 GPRESSURE: 189760 -94.3094 -64.1278 -121.563 -267.337 -174.876 -146.94 -97.7873 15.5807 20.9517 PRESSAVG: 189760 -88.2293 -39.8789 -44.055 -90.9604 -36.7933 -30.8649 -20.9272 86.0711 60.7138 GPRESSAVG: 189760 -88.0469 -29.4784 -46.2654 -86.2006 -46.0164 -25.9451 -16.8724 81.2146 69.2235 TIMING: 189760 CPU: 575.98, 0.00290842/step Wall: 575.98, 0.00290842/step, 0.250641 hours remaining, 206.160156 MB of memory in use. ENERGY: 189760 717.5067 2060.5571 1994.4030 119.0104 -205211.8385 17485.2411 125.2027 0.0000 34336.9664 -148372.9511 299.8733 -182709.9175 -148282.1542 300.1264 -118.0546 -82.7445 557644.5369 -21.4363 -21.6133 PRESSURE: 189800 -189.367 23.0505 46.5374 21.2223 19.7252 -139.528 12.1128 -43.6147 50.7478 GPRESSURE: 189800 -158.989 21.9328 45.0433 -42.7334 57.3359 -76.0615 54.7295 -11.2059 63.5033 PRESSAVG: 189800 -34.3395 -123.618 24.9027 -160.9 12.2831 -130.664 25.7439 -18.7916 76.5657 GPRESSAVG: 189800 -38.8214 -125.418 24.9947 -163.175 24.6243 -121.717 17.0871 -20.4858 67.895 TIMING: 189800 CPU: 576.096, 0.00288812/step Wall: 576.096, 0.00288812/step, 0.24886 hours remaining, 206.160156 MB of memory in use. ENERGY: 189800 734.1305 2075.1914 1998.0121 123.2206 -205309.0440 17528.6955 118.7290 0.0000 34432.1313 -148298.9338 300.7044 -182731.0651 -148197.7297 301.0667 -39.6314 -12.7167 557697.6843 18.1697 17.8993 PRESSURE: 189840 66.3306 -56.0621 110.717 -15.2501 -262.976 -79.1211 91.582 -86.5971 -139.625 GPRESSURE: 189840 73.0593 -149.535 72.6882 -32.8484 -195.455 -108.549 191.084 -101.96 -112.323 PRESSAVG: 189840 105.424 -24.9739 101.604 -3.10972 -58.5128 -22.6257 69.2599 28.6941 22.6594 GPRESSAVG: 189840 107.546 -36.4512 110.024 5.66948 -61.4691 -29.5245 82.6352 32.8423 25.23 TIMING: 189840 CPU: 576.213, 0.00292205/step Wall: 576.213, 0.00292205/step, 0.25175 hours remaining, 206.160156 MB of memory in use. ENERGY: 189840 732.1045 2042.9389 1951.9538 111.7258 -205188.1212 17418.3693 103.1031 0.0000 34625.7004 -148202.2252 302.3949 -182827.9256 -148105.4374 301.1086 -112.0900 -78.2396 557886.1953 23.1903 23.7691 PRESSURE: 189880 103.245 77.2394 -72.3442 99.6131 -26.379 212.882 -85.7055 0.573466 -208.749 GPRESSURE: 189880 126.471 43.0386 -171.972 72.4795 7.33151 214.329 -23.3832 -0.509809 -180.596 PRESSAVG: 189880 89.5398 77.7889 -47.7078 106.809 -50.2882 64.9481 -52.5178 -55.9166 -138.615 GPRESSAVG: 189880 89.9244 91.378 -50.5225 97.646 -51.6226 61.5345 -61.29 -56.8191 -137.078 TIMING: 189880 CPU: 576.329, 0.00291609/step Wall: 576.329, 0.00291608/step, 0.251204 hours remaining, 206.160156 MB of memory in use. ENERGY: 189880 733.1822 2090.4699 1963.3719 112.2142 -205214.6391 17516.8927 109.8928 0.0000 34543.5210 -148145.0945 301.6772 -182688.6155 -148053.8367 301.9589 -43.9608 -15.5975 557895.3109 -33.1211 -32.9254 PRESSURE: 189920 43.6758 -13.8102 -145.312 38.6467 -43.7324 108.605 -179.532 -238.352 1.48088 GPRESSURE: 189920 66.7108 -76.4886 -213.844 41.8197 13.2685 252.292 -41.8871 -262.366 13.4325 PRESSAVG: 189920 81.6896 8.54801 -37.7211 52.0833 -85 219.159 -64.9925 -69.746 -148.151 GPRESSAVG: 189920 82.8909 14.2442 -34.8294 47.4911 -82.0419 218.163 -57.3022 -71.8635 -152.311 TIMING: 189920 CPU: 576.448, 0.00296378/step Wall: 576.448, 0.00296378/step, 0.25528 hours remaining, 206.160156 MB of memory in use. ENERGY: 189920 728.6856 2046.6807 1974.2860 114.3301 -205493.8022 17772.8236 109.4977 0.0000 34596.1156 -148151.3829 302.1365 -182747.4985 -148051.5161 301.6809 0.4747 31.1373 557319.8796 -50.4872 -50.4873 PRESSURE: 189960 -42.3525 -209.941 52.5974 -184.31 19.6188 266.165 35.7075 -5.27413 167.138 GPRESSURE: 189960 43.0083 -164.986 -45.2522 -111.314 49.2557 276.264 83.1867 0.238939 142.575 PRESSAVG: 189960 97.2239 31.3039 17.7032 65.7128 9.47111 209.514 -24.0531 -114.234 102.287 GPRESSAVG: 189960 98.224 19.4849 17.573 81.64 7.90261 214.007 -35.9415 -113.876 103.41 TIMING: 189960 CPU: 576.566, 0.00294399/step Wall: 576.566, 0.00294399/step, 0.253543 hours remaining, 206.160156 MB of memory in use. ENERGY: 189960 742.9108 2041.3532 1963.8167 117.1753 -205596.7838 17752.9032 115.9173 0.0000 34826.8866 -148035.8207 304.1519 -182862.7073 -147940.3947 302.7194 48.1348 78.2795 556592.9292 69.6608 69.8455 PRESSURE: 190000 -216.347 -148.496 -215.681 -95.149 -166.729 7.86482 -132.655 -99.7198 99.9064 GPRESSURE: 190000 -180.163 -177.572 -180.042 -96.9074 -188.561 26.3557 -158.718 -114.141 186.142 PRESSAVG: 190000 -57.333 -111.778 -90.6442 -70.814 -114.811 98.5455 -57.0012 -82.6158 231.307 GPRESSAVG: 190000 -58.272 -110.591 -93.79 -80.972 -120.542 101.108 -44.9451 -81.785 237.98 TIMING: 190000 CPU: 576.684, 0.0029452/step Wall: 576.684, 0.00294519/step, 0.253614 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190000 741.1036 2025.8872 1970.6913 108.3162 -205161.6853 17515.5202 118.9552 0.0000 34590.0420 -148091.1696 302.0834 -182681.2116 -148003.0003 301.2434 -94.3900 -60.8603 557745.9104 19.7212 19.7220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 190040 -307.059 -126.181 -68.3271 -162.099 -306.867 75.7264 22.3158 58.0546 233.145 GPRESSURE: 190040 -246.484 -202.098 -88.4522 -112.2 -303.902 60.632 62.4427 32.2388 255.205 PRESSAVG: 190040 -148.24 31.8174 -178.02 49.1427 -60.2696 18.8471 -77.0089 -35.4216 174.526 GPRESSAVG: 190040 -144.164 36.9265 -184.319 48.2343 -56.1949 24.0517 -85.8529 -48.801 166.078 TIMING: 190040 CPU: 576.851, 0.00418071/step Wall: 576.851, 0.00418071/step, 0.359959 hours remaining, 206.285156 MB of memory in use. ENERGY: 190040 765.7636 2063.4320 1961.0690 134.1275 -205424.6306 17558.8266 119.1578 0.0000 34664.7219 -148157.5321 302.7356 -182822.2540 -148058.8559 301.7256 -126.9269 -98.3938 558052.5954 -11.3279 -11.4270 PRESSURE: 190080 49.7402 -24.6385 272.142 -84.1038 -58.5208 18.2975 301.344 81.1027 -272.974 GPRESSURE: 190080 123.324 30.8386 236.029 -96.4445 -54.1757 13.3482 466.216 47.8188 -247.772 PRESSAVG: 190080 -98.9315 17.0492 66.0193 -35.9363 -37.6114 18.2764 129.487 29.5074 144.932 GPRESSAVG: 190080 -102.629 10.8974 69.3952 -31.7263 -38.794 10.5935 141.477 47.8215 151.175 TIMING: 190080 CPU: 576.967, 0.00291507/step Wall: 576.967, 0.00291507/step, 0.250955 hours remaining, 206.285156 MB of memory in use. ENERGY: 190080 721.3769 2045.5453 1961.8538 113.1855 -205276.6433 17348.2712 109.6070 0.0000 34772.9597 -148203.8438 303.6809 -182976.8036 -148103.1621 302.1448 -93.9182 -59.5412 558022.0940 2.7965 3.2506 PRESSURE: 190120 -157.497 -113.098 -133.917 -152.362 -147.305 -120.174 -118.376 -87.1366 240.356 GPRESSURE: 190120 -81.9551 -124.613 -193.993 -112.129 -198.336 -138.542 -41.4831 -93.246 307.006 PRESSAVG: 190120 32.8591 -41.6454 -19.3616 -91.8455 -16.1903 -124.195 -1.70085 -62.493 -28.2681 GPRESSAVG: 190120 36.9788 -53.6583 -25.8823 -83.5437 -16.6157 -123.281 -7.28261 -66.758 -30.0651 TIMING: 190120 CPU: 577.083, 0.00289031/step Wall: 577.083, 0.00289031/step, 0.248792 hours remaining, 206.285156 MB of memory in use. ENERGY: 190120 740.8008 2096.1197 1957.1249 119.7380 -205154.6290 17570.9771 117.4442 0.0000 34287.5602 -148264.8640 299.4418 -182552.4242 -148166.6187 301.1645 -21.4819 8.9050 557019.5864 -3.8664 -3.2340 PRESSURE: 190160 78.8181 -39.8514 67.705 2.5959 -16.9177 -108.537 50.4105 -69.7713 99.3923 GPRESSURE: 190160 139.832 35.7057 15.1641 12.922 -10.4335 -181.206 164.18 -28.7405 132.34 PRESSAVG: 190160 45.6934 -66.4685 54.5583 -62.2048 -104.857 -116.039 62.7373 -89.2438 122.381 GPRESSAVG: 190160 47.204 -53.6655 61.9708 -68.0493 -108.313 -119.126 61.0499 -93.1931 124.101 TIMING: 190160 CPU: 577.199, 0.00290473/step Wall: 577.199, 0.00290474/step, 0.250001 hours remaining, 206.285156 MB of memory in use. ENERGY: 190160 751.3436 2072.2365 1973.8726 109.6640 -205491.5168 17736.2481 112.5173 0.0000 34518.4463 -148217.1885 301.4582 -182735.6347 -148128.2212 300.7253 53.7642 87.2461 556586.1401 21.0724 20.9972 PRESSURE: 190200 418.705 19.613 125.272 25.3825 -370.497 -276.048 83.3547 -160.374 211.857 GPRESSURE: 190200 399.881 -25.4614 68.2311 -29.7006 -291.338 -281.646 79.9226 -186.198 252.699 PRESSAVG: 190200 111.976 -44.0501 74.54 -15.0874 -148.064 -208.335 39.2548 -125.336 10.5316 GPRESSAVG: 190200 108.484 -49.411 74.8489 -3.72156 -143.205 -206.975 42.5611 -129.862 10.2157 TIMING: 190200 CPU: 577.314, 0.00287219/step Wall: 577.314, 0.00287219/step, 0.247168 hours remaining, 206.285156 MB of memory in use. ENERGY: 190200 736.3395 2096.0942 1963.0318 109.6970 -205652.2610 17884.1973 110.0653 0.0000 34432.7228 -148320.1132 300.7095 -182752.8360 -148226.5568 301.6346 86.6884 120.4141 556782.6370 -8.5188 -8.1683 PRESSURE: 190240 -66.4361 -12.7494 176.377 18.7708 -17.9793 -100.687 169.35 -28.486 222.06 GPRESSURE: 190240 43.045 -45.4643 95.225 52.5709 -40.041 -44.6184 254.121 -35.2712 232.738 PRESSAVG: 190240 225.856 -26.4408 62.5169 -22.0518 -209.24 -218.713 33.4931 -120.27 122.784 GPRESSAVG: 190240 226.132 -20.2167 55.1877 -34.2124 -209.305 -227.632 30.2182 -112.768 123.069 TIMING: 190240 CPU: 577.431, 0.00291856/step Wall: 577.431, 0.00291856/step, 0.251126 hours remaining, 206.285156 MB of memory in use. ENERGY: 190240 733.7199 2047.3641 1969.5851 102.0784 -205536.3283 17809.3886 116.4131 0.0000 34479.1465 -148278.6327 301.1150 -182757.7792 -148175.0990 301.0378 45.8817 78.5807 556965.4330 46.4667 46.6320 PRESSURE: 190280 44.7317 -41.5337 78.8041 1.36136 -2.92436 -94.2601 96.4972 -124.805 22.1097 GPRESSURE: 190280 51.1474 -39.1387 18.2324 -31.49 -3.25778 -129.436 196.331 -111.98 102.492 PRESSAVG: 190280 12.6465 43.8414 124.949 92.797 83.191 -26.2937 123.007 0.273748 35.1832 GPRESSAVG: 190280 13.0468 41.3387 134.773 87.5187 81.0487 -16.9253 122.434 -1.72356 34.6031 TIMING: 190280 CPU: 577.546, 0.0028904/step Wall: 577.546, 0.0028904/step, 0.248671 hours remaining, 206.285156 MB of memory in use. ENERGY: 190280 766.4702 2060.7160 1954.2541 116.6315 -205561.0248 17742.4695 115.7146 0.0000 34516.7832 -148287.9859 301.4437 -182804.7690 -148195.4934 300.8323 21.3057 50.1271 557468.2081 43.6736 42.8995 PRESSURE: 190320 -178.96 107.197 -24.6445 132.725 146.977 -73.7302 74.8628 -156.89 6.76015 GPRESSURE: 190320 -154.225 220.871 -79.2829 25.2323 137.746 19.9459 108.885 -157.885 74.5355 PRESSAVG: 190320 -1.49664 59.3145 -12.4276 83.7434 -133.729 19.1517 46.1454 -31.6646 32.4405 GPRESSAVG: 190320 -5.61073 56.7015 -23.6578 91.8451 -133.311 15.3485 52.7534 -28.5644 35.95 TIMING: 190320 CPU: 577.662, 0.00290169/step Wall: 577.662, 0.00290169/step, 0.24961 hours remaining, 206.285156 MB of memory in use. ENERGY: 190320 721.0189 2038.2416 1967.3937 109.2615 -205395.7053 17560.2041 105.8877 0.0000 34565.3724 -148328.3254 301.8680 -182893.6978 -148226.5017 300.7723 -8.4077 19.3522 557544.5416 -34.2616 -34.3238 PRESSURE: 190360 -49.8078 -90.0441 -245.882 -11.0059 43.6801 -27.691 -105.928 -179.063 -33.3925 GPRESSURE: 190360 -70.2617 -43.0036 -277.737 40.396 88.5789 24.2358 -60.9619 -179.241 32.4044 PRESSAVG: 190360 -101.266 -107.558 -171.564 -48.1694 -78.0079 68.6548 -42.4531 -56.1686 202.77 GPRESSAVG: 190360 -99.6148 -104.488 -162.363 -53.5039 -78.9575 66.6945 -40.9712 -64.7017 202.466 TIMING: 190360 CPU: 577.78, 0.00292755/step Wall: 577.78, 0.00292755/step, 0.251802 hours remaining, 206.285156 MB of memory in use. ENERGY: 190360 771.2496 2130.1917 1951.6611 108.4753 -205658.7027 17726.5165 104.0089 0.0000 34551.5100 -148315.0896 301.7469 -182866.5996 -148212.3470 300.7190 -13.1734 16.9072 558059.2467 7.8321 7.9645 PRESSURE: 190400 -50.6292 -112.465 -283.13 -58.8538 174.19 188.426 -131.543 5.26428 155.569 GPRESSURE: 190400 19.9202 -39.029 -301.465 -11.5583 143.119 152.167 -27.7485 4.29171 208.633 PRESSAVG: 190400 -65.8997 -86.8559 -199.066 -16.0314 -130.088 163.34 -47.3381 -17.2688 51.6519 GPRESSAVG: 190400 -69.3459 -90.5413 -195.994 -9.21225 -128.137 162.914 -50.5657 -17.1171 52.3155 TIMING: 190400 CPU: 577.896, 0.00291201/step Wall: 577.896, 0.00291201/step, 0.250433 hours remaining, 206.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190400 760.6830 2047.5051 1965.3846 108.7036 -205608.3421 17862.9169 103.2716 0.0000 34404.5779 -148355.2996 300.4637 -182759.8775 -148264.0693 300.6965 93.0432 123.8906 558713.7525 -48.1119 -48.3893 PRESSURE: 190440 -356.19 163.329 -116.143 107.83 -47.5173 8.4844 -86.5195 -78.2815 -309.793 GPRESSURE: 190440 -356.741 158.387 -132.994 139.861 64.7651 -56.8515 -116.371 -84.3786 -305.834 PRESSAVG: 190440 -125.447 6.83357 -85.0854 9.031 -61.1043 105.158 11.4165 -44.8043 239.979 GPRESSAVG: 190440 -122.448 17.9508 -91.33 -0.848721 -63.0774 110.836 9.47626 -50.3649 239.571 TIMING: 190440 CPU: 578.013, 0.00292841/step Wall: 578.013, 0.00292841/step, 0.251811 hours remaining, 206.285156 MB of memory in use. ENERGY: 190440 763.7371 2050.9869 1969.7810 118.5352 -205243.8826 17440.1945 116.1393 0.0000 34564.8127 -148219.6959 301.8631 -182784.5086 -148124.1054 301.2750 -237.8334 -199.2700 560382.0140 17.8090 18.0154 PRESSURE: 190480 -14.4704 105.324 -204.629 -42.5847 -13.359 -24.8566 -255.345 -26.64 -41.5731 GPRESSURE: 190480 35.4404 89.9614 -214.985 -15.8814 57.4787 51.786 -208.82 -112.787 -51.1614 PRESSAVG: 190480 -172.695 116.68 -57.7048 6.14178 46.671 -6.0757 -77.8626 -30.9591 35.6544 GPRESSAVG: 190480 -174.077 114.617 -59.4469 16.4004 53.5064 -16.8466 -70.457 -24.191 29.8126 TIMING: 190480 CPU: 578.131, 0.00295603/step Wall: 578.131, 0.00295603/step, 0.254153 hours remaining, 206.285156 MB of memory in use. ENERGY: 190480 745.6079 2069.6922 1961.7248 107.8756 -205367.2015 17735.8456 127.5123 0.0000 34273.3533 -148345.5898 299.3177 -182618.9431 -148264.1429 300.6295 -23.1342 13.9193 559755.2493 -30.1231 -30.2525 PRESSURE: 190520 207.211 187.415 -105.434 32.0361 -161.384 -206.917 -143.306 -282.651 95.7941 GPRESSURE: 190520 251.234 177.232 -144.518 105.115 -137.309 -151.142 -128.181 -271.747 138.751 PRESSAVG: 190520 52.1101 220.904 -150.068 59.0894 37.6673 -25.2882 -203.516 -45.8244 76.6466 GPRESSAVG: 190520 54.933 204.587 -134.949 56.9155 35.7459 -15.7722 -217.064 -44.9723 77.2177 TIMING: 190520 CPU: 578.249, 0.00293399/step Wall: 578.249, 0.00293399/step, 0.252225 hours remaining, 206.285156 MB of memory in use. ENERGY: 190520 764.2015 2058.2999 1976.0054 103.7107 -205605.1106 17930.2644 117.5495 0.0000 34392.7528 -148262.3265 300.3605 -182655.0793 -148165.8705 300.3405 47.2072 84.2253 559856.6092 55.4746 55.9655 PRESSURE: 190560 172.486 148.168 -152.869 56.3117 105.683 14.0951 -118.124 -127.086 160.098 GPRESSURE: 190560 129.47 150.631 -109.285 51.6484 187.386 -25.0542 -95.171 -114.399 222.553 PRESSAVG: 190560 39.9362 231.77 31.7623 100.67 -57.5616 -49.674 22.8202 -175.194 37.342 GPRESSAVG: 190560 40.951 238.25 29.1699 103.031 -62.6318 -53.5547 15.2531 -178.05 40.8791 TIMING: 190560 CPU: 578.365, 0.00290307/step Wall: 578.365, 0.00290307/step, 0.249535 hours remaining, 206.285156 MB of memory in use. ENERGY: 190560 756.1331 2137.0692 1984.1299 130.7139 -205873.6996 18023.2697 116.3295 0.0000 34538.5863 -148187.4681 301.6341 -182726.0543 -148089.8993 300.8153 146.0892 179.8031 558834.9521 6.5722 6.3994 PRESSURE: 190600 -217.664 67.588 -280.82 72.4222 161.995 117.699 -188.473 27.082 208.475 GPRESSURE: 190600 -104.221 75.4737 -250.532 64.7013 205.713 89.9675 -194.843 -4.86623 160.281 PRESSAVG: 190600 17.292 126.549 -147.417 91.044 -8.15527 83.6142 -87.5057 -38.6572 134.27 GPRESSAVG: 190600 19.5787 121.783 -160.481 82.4347 -7.41806 86.8404 -76.9682 -37.8677 130.28 TIMING: 190600 CPU: 578.481, 0.0028979/step Wall: 578.481, 0.0028979/step, 0.249059 hours remaining, 206.285156 MB of memory in use. ENERGY: 190600 744.2945 2072.3388 1989.2987 114.8245 -205772.6951 17978.1474 107.6236 0.0000 34597.2307 -148168.9368 302.1462 -182766.1675 -148068.0839 302.7857 50.9354 87.2578 558915.7913 47.8023 47.4801 PRESSURE: 190640 12.3638 76.5582 -79.858 94.363 6.05664 -100.311 -42.1259 -82.0618 -180.479 GPRESSURE: 190640 55.4099 100.684 -42.4702 67.8631 40.9533 -127.939 -31.0058 -54.0364 -165.752 PRESSAVG: 190640 148.7 137.594 -101.319 158.464 -19.5564 -85.0831 -12.3089 -120.868 -92.1593 GPRESSAVG: 190640 146.172 139.249 -101.723 158.783 -18.8002 -94.9706 -8.29676 -117.558 -89.8916 TIMING: 190640 CPU: 578.598, 0.00292596/step Wall: 578.598, 0.00292596/step, 0.251438 hours remaining, 206.285156 MB of memory in use. ENERGY: 190640 719.1589 2051.9168 1985.6717 118.7824 -205519.9480 17744.1194 116.2350 0.0000 34590.0677 -148193.9959 302.0837 -182784.0636 -148091.3828 302.3042 -54.0196 -23.1295 558527.3433 12.3282 12.4934 PRESSURE: 190680 135.727 65.6241 -190.159 83.4072 96.694 -374.555 -181.524 -324.34 -208.869 GPRESSURE: 190680 175.125 139.033 -229.129 6.57929 80.7643 -372.986 -84.4301 -350.9 -131.162 PRESSAVG: 190680 -58.1597 12.722 -123.446 23.0277 52.5069 -69.658 -109.048 -20.5612 -50.9585 GPRESSAVG: 190680 -63.2515 13.9572 -112.977 20.9207 51.412 -63.2173 -113.239 -16.0803 -44.2839 TIMING: 190680 CPU: 578.715, 0.0029265/step Wall: 578.715, 0.0029265/step, 0.251452 hours remaining, 206.285156 MB of memory in use. ENERGY: 190680 726.7470 2092.1283 1981.9763 110.1173 -205892.4529 17915.1441 121.6685 0.0000 34629.1795 -148315.4918 302.4252 -182944.6713 -148217.1382 301.5577 7.8508 41.5756 558652.2092 -18.8704 -18.7078 PRESSURE: 190720 -192.748 86.8298 -35.3842 38.2892 -62.2637 -123.452 -103.476 -112.364 -293.113 GPRESSURE: 190720 -128.766 34.321 5.77727 53.3836 -44.5541 -265.382 -110.374 6.21558 -280.942 PRESSAVG: 190720 54.8743 128.284 89.0009 111.61 126.201 -37.203 63.7771 -3.90464 -97.0936 GPRESSAVG: 190720 57.5406 133.78 86.3438 113.966 130.843 -38.1988 59.0872 1.3486 -103.552 TIMING: 190720 CPU: 578.832, 0.0029356/step Wall: 578.832, 0.0029356/step, 0.252201 hours remaining, 206.285156 MB of memory in use. ENERGY: 190720 726.3370 2043.6726 1959.6830 116.6493 -205383.6536 17515.4139 117.5957 0.0000 34576.0669 -148328.2352 301.9614 -182904.3021 -148229.5914 302.3129 -182.7081 -151.4207 560010.4008 27.9938 28.2773 PRESSURE: 190760 -178.711 -136.71 -43.6659 -193.289 182.315 5.70574 -143.345 -30.7431 -288.4 GPRESSURE: 190760 -98.782 -137.386 -100.828 -164.695 186.375 9.95202 -129.757 -55.9755 -273.357 PRESSAVG: 190760 -40.0095 -44.2632 48.3671 -98.0943 108.6 3.05261 -45.6643 -1.23317 -62.185 GPRESSAVG: 190760 -43.1898 -57.0125 46.1838 -92.6886 109.469 10.6983 -42.4282 -8.50985 -58.0386 TIMING: 190760 CPU: 578.95, 0.00294195/step Wall: 578.95, 0.00294195/step, 0.252714 hours remaining, 206.285156 MB of memory in use. ENERGY: 190760 718.6049 2081.1050 1997.0387 123.9017 -205463.8764 17668.0038 110.0323 0.0000 34414.1393 -148351.0507 300.5472 -182765.1901 -148257.4336 300.1197 -94.9322 -61.9214 559032.8564 2.1351 2.7469 PRESSURE: 190800 163.834 -140.227 115.838 -174.669 54.7365 -140.456 -15.209 -152.49 32.1486 GPRESSURE: 190800 212.864 -160.275 81.4301 -93.9999 86.036 -114.768 10.8593 -172.164 46.3848 PRESSAVG: 190800 116.656 -34.9602 27.0145 -79.7378 99.9849 13.4719 -81.8872 -18.2603 -118.532 GPRESSAVG: 190800 119.385 -31.5183 20.5926 -67.2384 99.9647 9.1988 -81.0729 -22.6098 -120.745 TIMING: 190800 CPU: 579.067, 0.00293532/step Wall: 579.067, 0.00293532/step, 0.252112 hours remaining, 206.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190800 709.2786 2022.9608 1974.5784 119.5827 -205575.6369 17894.4200 116.1737 0.0000 34353.2740 -148385.3687 300.0157 -182738.6427 -148288.9283 301.0472 83.5730 115.0950 559426.8914 32.7029 32.8684 PRESSURE: 190840 -427.92 15.2391 211.421 12.9495 -342.104 -64.869 93.7192 -43.1947 -612.766 GPRESSURE: 190840 -416.189 29.4576 208.061 32.5694 -308.071 19.898 67.6548 -99.5225 -557.19 PRESSAVG: 190840 97.3618 -27.7208 152.897 -49.0775 25.4568 -96.2378 22.5528 -84.8527 -139.069 GPRESSAVG: 190840 100.786 -30.9919 153.214 -55.9397 25.2993 -98.939 25.8278 -88.0318 -143.886 TIMING: 190840 CPU: 579.185, 0.00293047/step Wall: 579.185, 0.00293047/step, 0.251662 hours remaining, 206.285156 MB of memory in use. ENERGY: 190840 769.7795 2084.8253 1959.4049 114.3965 -205098.8359 17296.3921 114.8889 0.0000 34327.8289 -148431.3198 299.7935 -182759.1487 -148333.4974 299.6720 -460.9299 -427.1502 559838.4721 -5.4169 -5.9337 PRESSURE: 190880 -243.728 -156.944 179.55 -110.157 -587.32 -117.225 66.8257 -149.497 -296.962 GPRESSURE: 190880 -208.836 -81.0898 198.687 -86.3132 -570.282 -114.099 44.6392 -113.793 -252.443 PRESSAVG: 190880 -47.2278 -94.7154 193.624 -73.3675 -30.9993 -102.541 83.1849 -107.385 -56.0682 GPRESSAVG: 190880 -44.3978 -85.6644 197.293 -76.6201 -36.8637 -96.035 84.9298 -105.295 -53.4072 TIMING: 190880 CPU: 579.301, 0.0029171/step Wall: 579.301, 0.0029171/step, 0.250481 hours remaining, 206.285156 MB of memory in use. ENERGY: 190880 748.9549 2093.3801 1994.6551 108.2384 -205240.5996 17371.7238 114.8489 0.0000 34475.3253 -148333.4731 301.0816 -182808.7985 -148238.3521 300.5526 -376.0034 -343.8539 559486.2334 -44.7651 -44.8896 PRESSURE: 190920 -361.723 -27.2849 189.665 46.5459 -152.71 171.365 167.304 35.045 -141.195 GPRESSURE: 190920 -312.346 -120.011 157.449 49.8545 -129.969 182.504 141.278 2.0788 -122.659 PRESSAVG: 190920 3.81872 3.10123 105.499 72.3751 -122.489 26.4488 53.487 -54.4984 183.632 GPRESSAVG: 190920 0.785068 -4.20249 103.993 68.4802 -120.751 20.2819 51.7571 -45.5474 183.814 TIMING: 190920 CPU: 579.418, 0.00291454/step Wall: 579.418, 0.00291454/step, 0.250229 hours remaining, 206.285156 MB of memory in use. ENERGY: 190920 765.1319 2043.6645 1968.4842 113.8244 -205522.7144 17547.1136 111.1881 0.0000 34674.0213 -148299.2863 302.8169 -182973.3077 -148205.3805 301.9301 -218.5428 -188.3245 559346.2160 21.6540 21.2826 PRESSURE: 190960 -43.518 -238.116 132.637 -107.414 221.113 318.062 72.9789 141.816 91.622 GPRESSURE: 190960 -10.3125 -85.8849 171.267 -166.326 241.893 269.283 70.5918 166.155 133.329 PRESSAVG: 190960 -3.12214 -121.481 111.163 -30.689 -95.7302 -7.97468 64.7414 -177.48 189.017 GPRESSAVG: 190960 -5.75829 -123.442 111.056 -26.0353 -94.6786 -9.16852 55.1976 -176.237 190.565 TIMING: 190960 CPU: 579.535, 0.00292455/step Wall: 579.535, 0.00292455/step, 0.251056 hours remaining, 206.550781 MB of memory in use. ENERGY: 190960 730.4289 2060.9854 2000.7347 120.8510 -205759.7019 17857.0560 114.7875 0.0000 34610.4767 -148264.3817 302.2619 -182874.8584 -148165.6915 301.7463 89.7389 121.6362 558617.6750 30.0550 30.0428 PRESSURE: 191000 -122.064 6.21897 -60.8476 141.237 -41.105 197.543 -45.7013 51.5918 94.0805 GPRESSURE: 191000 -81.5915 -46.1247 -12.3751 128.73 15.2404 175.784 -108.423 121.826 87.4311 PRESSAVG: 191000 8.39532 -186.513 36.171 -37.86 62.1059 248.437 5.43778 92.9156 -29.325 GPRESSAVG: 191000 6.9696 -182.885 35.6788 -41.9347 64.9672 243.788 18.0063 96.645 -30.8027 TIMING: 191000 CPU: 579.653, 0.00295453/step Wall: 579.653, 0.00295453/step, 0.253597 hours remaining, 206.550781 MB of memory in use. ENERGY: 191000 705.9707 2051.8191 2002.1467 118.8330 -205379.5028 17632.5335 116.0775 0.0000 34553.3614 -148198.7609 301.7631 -182752.1223 -148104.4875 301.3005 -23.0296 7.0267 558989.8505 13.7254 13.7114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 191000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 191000 WRITING COORDINATES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 191000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191040 -155.75 -288.264 -157.602 -203.392 -265.991 150.075 -76.6791 40.9396 -251.552 GPRESSURE: 191040 -85.0084 -196.213 -180.477 -113.124 -235.912 70.3584 -89.8416 101.255 -237.31 PRESSAVG: 191040 -9.23598 -86.0937 -35.7387 12.9667 -92.1038 152.446 7.08574 22.0354 -36.6182 GPRESSAVG: 191040 -3.61556 -94.8534 -41.1688 10.0124 -99.8182 160.024 -4.01778 11.4263 -34.4732 TIMING: 191040 CPU: 579.991, 0.00844085/step Wall: 579.991, 0.00844084/step, 0.724412 hours remaining, 206.550781 MB of memory in use. ENERGY: 191040 712.5714 2096.6705 2011.7973 114.1959 -205403.5354 17443.1128 116.9069 0.0000 34575.2040 -148333.0766 301.9539 -182908.2806 -148241.0302 302.1287 -224.4311 -186.0766 558940.0183 -45.9860 -45.9690 PRESSURE: 191080 -224.191 -83.5895 -254.169 -40.8351 270.622 162.249 -61.6094 125.254 -92.7283 GPRESSURE: 191080 -178.755 -28.281 -341.149 0.81127 299.771 119.819 -59.5381 200.503 -72.718 PRESSAVG: 191080 55.3614 -158.488 -205.063 -84.0209 110.697 115.437 -69.0701 53.5965 -64.8065 GPRESSAVG: 191080 51.9783 -149.629 -198.287 -84.6446 117.99 110.561 -65.874 51.748 -69.6259 TIMING: 191080 CPU: 580.107, 0.00289985/step Wall: 580.107, 0.00289986/step, 0.24884 hours remaining, 206.550781 MB of memory in use. ENERGY: 191080 758.9035 2087.4783 2015.1995 126.7616 -205570.4091 17686.7656 120.0906 0.0000 34447.3950 -148327.8151 300.8377 -182775.2100 -148228.6411 300.9749 -15.4326 16.0994 558572.8445 33.7505 33.4473 PRESSURE: 191120 -373.349 67.8099 -25.3924 61.2783 178.821 2.01104 206.641 113.692 46.159 GPRESSURE: 191120 -341.759 115.011 32.8967 124.768 199.45 -59.3662 126.667 195.264 80.604 PRESSAVG: 191120 -98.4131 17.9549 -167.548 23.4324 277.617 69.304 60.1867 106.568 -111.863 GPRESSAVG: 191120 -97.0033 24.1048 -165.432 25.9642 274.894 67.0122 58.7231 123.073 -111.91 TIMING: 191120 CPU: 580.222, 0.00288817/step Wall: 580.222, 0.00288817/step, 0.247805 hours remaining, 206.550781 MB of memory in use. ENERGY: 191120 734.7155 2030.3124 1987.5330 113.4456 -205513.2860 17646.8644 119.8010 0.0000 34493.8060 -148386.8082 301.2430 -182880.6142 -148288.1569 300.2812 -49.4564 -20.5684 558515.8144 22.4467 21.9933 PRESSURE: 191160 -132.59 -49.9015 -400.782 -71.7221 -327.529 -110.348 -229.322 -5.49984 -56.5014 GPRESSURE: 191160 -90.8426 -111.767 -318.09 -102.692 -296.939 -38.585 -252.56 -77.44 -27.9373 PRESSAVG: 191160 -73.7612 29.1273 -211.156 14.6849 90.9286 -18.8645 -18.2567 103.371 -29.5011 GPRESSAVG: 191160 -76.8403 28.0335 -210.879 7.30091 89.2602 -6.47794 -12.3149 93.6446 -25.7568 TIMING: 191160 CPU: 580.339, 0.00291391/step Wall: 580.339, 0.00291391/step, 0.249981 hours remaining, 206.550781 MB of memory in use. ENERGY: 191160 707.2727 2066.9685 2004.5993 123.1944 -205486.4385 17529.3099 128.9235 0.0000 34598.8013 -148327.3688 302.1599 -182926.1701 -148225.1901 301.6354 -172.2069 -138.5728 559351.8633 -4.1113 -4.4456 PRESSURE: 191200 -12.3999 61.6167 -87.9697 34.0587 205.86 -190.442 19.844 -120.506 54.7726 GPRESSURE: 191200 48.525 163.466 -22.0712 -2.95563 192.663 -178.23 91.8964 -110.691 110.625 PRESSAVG: 191200 -214.401 137.331 -204.283 113.07 55.4801 -114.873 -55.8855 -27.0731 13.3422 GPRESSAVG: 191200 -212.747 149.565 -212.085 112.329 56.2077 -118.179 -56.1095 -35.6294 11.6478 TIMING: 191200 CPU: 580.455, 0.00291486/step Wall: 580.455, 0.00291486/step, 0.25003 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 191200 730.5411 2093.9669 1984.1474 103.3420 -206015.6424 18025.6398 116.9910 0.0000 34554.1051 -148406.9091 301.7696 -182961.0142 -148318.5505 300.2980 82.7442 117.2710 557785.8307 -48.5262 -48.2972 PRESSURE: 191240 -5.30777 -24.2897 -75.882 -1.91411 59.6619 -121.777 -41.5979 -61.8356 -9.29189 GPRESSURE: 191240 44.5781 14.2422 11.5635 5.6845 137.15 -101.675 -101.03 -111.285 -36.303 PRESSAVG: 191240 -64.3282 97.0437 -65.8726 86.8374 62.0893 -187.365 -4.14768 -132.825 60.7159 GPRESSAVG: 191240 -66.6481 90.99 -62.7164 85.8003 60.0677 -197.095 -4.27772 -126.426 64.0232 TIMING: 191240 CPU: 580.571, 0.00288838/step Wall: 580.571, 0.00288838/step, 0.247727 hours remaining, 206.550781 MB of memory in use. ENERGY: 191240 679.3672 2082.0704 1969.9851 113.0463 -205525.0948 17646.4132 106.8038 0.0000 34497.3597 -148430.0491 301.2740 -182927.4088 -148334.9318 301.3918 15.0208 48.4750 558517.8328 19.4923 19.1476 PRESSURE: 191280 -398.81 -114.195 156.398 -39.5596 -95.3065 -140.652 78.0832 -184.173 -120.958 GPRESSURE: 191280 -348.067 -144.567 213.219 -23.2694 -128.769 -127.398 35.125 -262.945 -26.8972 PRESSAVG: 191280 -13.7568 -9.55397 133.9 36.9412 35.3843 -36.6722 105.094 -32.8458 -10.4087 GPRESSAVG: 191280 -6.75031 -8.90734 133.968 38.1773 34.247 -31.3965 111.136 -35.0923 -15.7805 TIMING: 191280 CPU: 580.685, 0.00286331/step Wall: 580.685, 0.00286331/step, 0.245545 hours remaining, 206.550781 MB of memory in use. ENERGY: 191280 729.1776 2034.6331 1970.1965 113.8857 -205366.1241 17544.2128 114.0824 0.0000 34371.6837 -148488.2522 300.1765 -182859.9360 -148394.5167 300.2501 -205.0247 -167.9113 559076.2402 3.7396 3.9054 PRESSURE: 191320 -187.147 44.9036 1.7612 94.4692 -381.473 124.696 -96.3765 -42.5953 -323.295 GPRESSURE: 191320 -153.016 -30.9228 98.4747 196.456 -348.586 61.6141 -156.868 -10.7119 -287.695 PRESSAVG: 191320 -31.8529 -35.6328 100.674 32.7805 -31.197 -94.618 1.8149 -192.816 1.15818 GPRESSAVG: 191320 -42.8383 -44.4231 102.795 44.4375 -27.2273 -93.7457 -2.66978 -204.372 7.42296 TIMING: 191320 CPU: 580.8, 0.00287257/step Wall: 580.8, 0.00287257/step, 0.246307 hours remaining, 206.550781 MB of memory in use. ENERGY: 191320 772.6219 2065.8520 1985.1038 113.5913 -205608.7603 17672.8029 123.1780 0.0000 34369.8019 -148505.8084 300.1600 -182875.6103 -148407.6744 301.2658 -297.3053 -263.0990 559103.7794 -20.6306 -20.8809 PRESSURE: 191360 -214.24 -236.681 -44.4013 -220.26 22.9613 123.484 -77.7855 -33.7953 -101.183 GPRESSURE: 191360 -137.265 -160.88 65.3185 -211.979 3.27221 100.679 -76.583 -76.9789 -46.5653 PRESSAVG: 191360 4.08182 -122.275 -23.7463 -83.9036 -27.0999 187.822 -80.7221 5.97663 5.80409 GPRESSAVG: 191360 7.46899 -121.443 -24.0129 -84.4108 -23.2201 186.792 -84.2089 12.1718 -1.43651 TIMING: 191360 CPU: 580.915, 0.00287449/step Wall: 580.915, 0.00287449/step, 0.24644 hours remaining, 206.550781 MB of memory in use. ENERGY: 191360 738.3112 2042.9904 1984.5691 119.5350 -205653.4839 17618.7813 119.5527 0.0000 34507.5654 -148522.1787 301.3632 -183029.7441 -148422.9739 300.3092 -97.4872 -60.1860 557765.2843 -5.7380 -5.7292 PRESSURE: 191400 -33.0572 -23.6037 113.571 -55.6735 -142.633 104.174 171.344 34.5278 -25.8962 GPRESSURE: 191400 -19.6177 80.6147 126.954 -106.456 -85.5368 61.8448 106.014 26.0018 5.65662 PRESSAVG: 191400 -31.7599 -61.2158 -31.6473 -68.9961 97.6698 137.967 -18.8648 20.7253 12.3054 GPRESSAVG: 191400 -33.6221 -54.6646 -25.4408 -77.1446 95.5114 142.103 -23.9385 21.3384 16.5564 TIMING: 191400 CPU: 581.03, 0.00285864/step Wall: 581.03, 0.00285864/step, 0.245049 hours remaining, 206.550781 MB of memory in use. ENERGY: 191400 724.5798 2047.5009 1986.0749 110.7114 -205656.4742 17698.2237 118.5403 0.0000 34385.1309 -148585.7124 300.2939 -182970.8433 -148491.9202 300.6330 -67.1956 -33.1659 557524.5268 26.0718 26.1486 PRESSURE: 191440 -30.9832 36.4603 -203.217 -7.61353 73.6077 -148.823 -119.885 -101.141 -215.032 GPRESSURE: 191440 34.0929 45.6583 -175.386 72.6364 55.6689 -223.757 -136.48 -22.0373 -161.246 PRESSAVG: 191440 -16.6751 -27.8714 -79.6147 -53.1105 32.0569 77.9727 -7.13961 69.0802 -25.4077 GPRESSAVG: 191440 -12.5586 -32.4566 -96.0853 -49.1394 26.709 84.0658 11.8777 71.9133 -24.877 TIMING: 191440 CPU: 581.145, 0.00287706/step Wall: 581.145, 0.00287705/step, 0.246595 hours remaining, 206.550781 MB of memory in use. ENERGY: 191440 736.0794 2079.6590 1959.3498 111.9987 -205621.0357 17712.9337 120.8899 0.0000 34298.0174 -148602.1078 299.5331 -182900.1252 -148511.1936 299.9958 -57.4691 -23.8280 557179.0902 -3.3420 -3.5755 PRESSURE: 191480 27.7164 159.064 -141.755 107.516 -424.998 -112.343 9.21689 61.3349 160.628 GPRESSURE: 191480 37.4483 97.9076 -151.359 125.606 -379.455 -58.1213 27.9426 51.0512 201.215 PRESSAVG: 191480 65.2247 57.0122 -193.819 -9.38451 -166.649 -110.427 -71.1617 19.4268 123.18 GPRESSAVG: 191480 60.7746 56.0036 -186.874 -12.891 -165.966 -112.648 -73.6614 21.0343 126.974 TIMING: 191480 CPU: 581.263, 0.00296471/step Wall: 581.263, 0.00296471/step, 0.254076 hours remaining, 206.550781 MB of memory in use. ENERGY: 191480 739.2986 2093.6686 2000.1328 121.7777 -205734.7449 17572.1674 121.7573 0.0000 34449.8159 -148636.1266 300.8588 -183085.9425 -148538.6501 300.2449 -78.8845 -46.9304 557410.2203 7.2517 7.2607 PRESSURE: 191520 -123.691 -127.071 -50.9165 -143.005 -36.2496 -208.472 114.224 -56.22 -179.391 GPRESSURE: 191520 -47.3492 -118.124 13.1122 -207.641 -70.2313 -240.158 52.4315 -0.569348 -133.371 PRESSAVG: 191520 29.9609 -0.25678 -180.233 -35.4787 -150.555 -62.5568 -20.9415 114.459 18.2119 GPRESSAVG: 191520 35.8783 6.56135 -177.624 -40.3411 -150.827 -62.979 -39.0544 111.57 13.9849 TIMING: 191520 CPU: 581.38, 0.00291448/step Wall: 581.38, 0.00291448/step, 0.249738 hours remaining, 206.550781 MB of memory in use. ENERGY: 191520 741.6097 2082.3142 1978.0279 114.5434 -205571.3400 17584.1974 123.2640 0.0000 34232.7569 -148714.6266 298.9632 -182947.3835 -148612.1450 300.3610 -113.1104 -83.6504 557856.7535 -34.1276 -33.6545 PRESSURE: 191560 -171.539 155.684 -86.8439 145.033 -135.404 130.92 -88.5513 179.319 -244.825 GPRESSURE: 191560 -107.062 112.59 -81.1538 106.539 -99.1912 61.6787 -19.2825 205.618 -248.687 PRESSAVG: 191560 7.72103 32.7883 -100.657 16.0775 13.2428 35.0065 -9.51571 136.32 11.7706 GPRESSAVG: 191560 4.97687 25.302 -95.4459 26.6904 16.1452 31.5452 -1.51436 144.518 12.3593 TIMING: 191560 CPU: 581.496, 0.00290879/step Wall: 581.496, 0.00290879/step, 0.249219 hours remaining, 206.550781 MB of memory in use. ENERGY: 191560 763.0108 2047.4136 1977.8800 112.3201 -205419.1817 17466.4872 119.8819 0.0000 34190.3687 -148741.8193 298.5930 -182932.1880 -148652.5461 299.7476 -183.9226 -151.6465 558264.1765 10.9115 11.1605 PRESSURE: 191600 -51.6736 112.5 84.8706 122.849 -506.566 114.377 21.2486 82.8464 113.142 GPRESSURE: 191600 11.5836 175.596 67.5041 108.143 -519.076 74.5658 5.50597 109.771 155.382 PRESSAVG: 191600 65.0522 68.3935 20.0216 66.4463 -161.513 109.109 -41.3576 113.051 23.0255 GPRESSAVG: 191600 64.7363 68.3793 18.7043 62.7332 -162.164 108.191 -43.228 115.297 23.8986 TIMING: 191600 CPU: 581.613, 0.00291265/step Wall: 581.613, 0.00291266/step, 0.249518 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 191600 724.1656 2093.0714 1986.3111 124.7873 -205990.8364 17777.6887 120.6049 0.0000 34493.9943 -148670.2132 301.2446 -183164.2075 -148575.1519 300.0187 -148.3661 -117.3702 557888.7739 -24.4784 -24.5098 PRESSURE: 191640 -72.8142 141.09 37.7589 166.839 129.351 41.2492 38.2544 -91.645 44.0681 GPRESSURE: 191640 -61.6035 138.819 57.3479 135.431 173.81 -10.6637 30.0138 -21.8897 86.5525 PRESSAVG: 191640 -108.948 140.396 61.7683 160.092 -23.9747 133.046 37.2445 47.4246 85.9992 GPRESSAVG: 191640 -110.32 144.733 64.9085 155.011 -23.65 135.908 35.7089 37.279 86.5703 TIMING: 191640 CPU: 581.729, 0.00290498/step Wall: 581.729, 0.00290498/step, 0.248828 hours remaining, 206.550781 MB of memory in use. ENERGY: 191640 731.9839 1992.0899 1980.9933 109.2048 -205744.9472 17855.6430 118.2859 0.0000 34379.8785 -148576.8678 300.2480 -182956.7463 -148483.1433 300.9357 33.5349 66.2530 558003.1287 -15.6412 -15.7999 PRESSURE: 191680 138.821 125.091 -76.8095 117.566 -27.1054 172.927 -117.214 12.2173 -76.5964 GPRESSURE: 191680 182.879 94.0884 -2.18071 139.968 -36.9125 199.204 -169.619 24.2336 -12.71 PRESSAVG: 191680 -29.142 -0.484234 -70.1509 10.0722 98.7329 67.2764 -84.5427 -74.5491 -50.2358 GPRESSAVG: 191680 -25.9502 -7.89632 -79.3045 26.8435 100.435 62.1778 -68.7577 -66.9936 -54.9728 TIMING: 191680 CPU: 581.845, 0.00289985/step Wall: 581.845, 0.00289985/step, 0.248356 hours remaining, 206.550781 MB of memory in use. ENERGY: 191680 695.2590 2023.7948 1982.3082 101.0032 -205969.6324 17892.1754 119.0776 0.0000 34554.2353 -148601.7790 301.7707 -183156.0143 -148505.8502 300.7405 11.7063 44.4188 558356.3308 6.4517 6.5040 PRESSURE: 191720 -370.562 108.636 -44.3517 85.8999 175.657 30.6258 -137.035 -115.397 292.593 GPRESSURE: 191720 -395.271 65.4572 2.91143 64.618 233.766 17.2149 -209.859 -125.034 363.919 PRESSAVG: 191720 -164.293 76.5778 -8.00181 53.6273 20.1657 155.271 -76.6997 -7.90331 154.304 GPRESSAVG: 191720 -170.431 88.8816 0.549953 40.949 24.9069 158.208 -99.2731 -18.1438 155.304 TIMING: 191720 CPU: 581.963, 0.00294451/step Wall: 581.963, 0.00294451/step, 0.252148 hours remaining, 206.550781 MB of memory in use. ENERGY: 191720 731.3046 2060.7693 1966.8270 117.0142 -205895.1718 17714.3487 111.4807 0.0000 34521.5327 -148671.8946 301.4851 -183193.4273 -148585.3103 300.4950 32.5628 67.4713 558234.4221 3.3922 3.2599 PRESSURE: 191760 -184.574 -246.371 -10.1809 -184.647 208.67 27.3073 -19.1887 -17.5584 126.541 GPRESSURE: 191760 -114.94 -244.09 151.451 -191.008 241.371 -26.4537 -116.304 114.149 116.827 PRESSAVG: 191760 -247.037 -80.5222 -117.462 -60.7928 98.1887 147.184 -167.877 28.2027 199.209 GPRESSAVG: 191760 -245.593 -86.3662 -114.879 -53.9963 95.9538 149.868 -166.007 37.9416 199.566 TIMING: 191760 CPU: 582.079, 0.00290814/step Wall: 582.079, 0.00290814/step, 0.249001 hours remaining, 206.550781 MB of memory in use. ENERGY: 191760 732.6599 2015.4685 1952.5519 117.1540 -205912.4970 17875.4963 117.0861 0.0000 34416.1464 -148685.9339 300.5648 -183102.0803 -148588.6199 300.6635 50.2126 81.0864 558563.0123 16.7869 16.6421 PRESSURE: 191800 -76.67 -70.892 145.38 -42.7748 -123.624 107.292 103.663 191.408 280.012 GPRESSURE: 191800 -35.1462 -81.328 144.704 -20.3146 -99.4663 201.778 44.7212 190.949 320.965 PRESSAVG: 191800 -67.1964 -139.739 60.1369 -92.665 -95.6499 117.307 35.2065 139.537 117.316 GPRESSAVG: 191800 -66.1841 -137.374 54.426 -100.06 -97.9995 120.274 40.9105 134.116 119.588 TIMING: 191800 CPU: 582.195, 0.00289965/step Wall: 582.195, 0.00289965/step, 0.248242 hours remaining, 206.550781 MB of memory in use. ENERGY: 191800 731.0275 2049.8129 1978.9860 131.8560 -205851.4037 17870.5271 126.6128 0.0000 34198.9378 -148763.6436 298.6678 -182962.5814 -148677.8257 299.9529 26.5725 62.1175 558332.7076 -15.1768 -14.8652 PRESSURE: 191840 29.1091 -65.0827 -171.596 -50.4858 244.093 70.0299 -203.904 164.454 -46.9236 GPRESSURE: 191840 23.8369 -112.708 -199.641 -22.4068 287.972 31.799 -188.665 218.402 15.9753 PRESSAVG: 191840 -65.8648 -70.5258 33.0189 -57.9515 35.9186 -26.0817 -4.31635 81.5666 128.666 GPRESSAVG: 191840 -63.3057 -75.769 29.8236 -52.1216 30.4916 -26.0225 5.53566 81.8987 129.97 TIMING: 191840 CPU: 582.311, 0.00290641/step Wall: 582.311, 0.00290641/step, 0.248789 hours remaining, 206.550781 MB of memory in use. ENERGY: 191840 695.6054 2108.2754 1969.1820 101.7697 -205927.4477 17841.0756 118.9343 0.0000 34309.0703 -148783.5351 299.6296 -183092.6054 -148692.0221 298.7739 75.4260 109.2615 558193.5787 32.9067 32.3852 PRESSURE: 191880 -161.265 -139.159 -200.604 -154.395 -21.935 12.6665 -219.06 53.058 130.453 GPRESSURE: 191880 -119.293 -98.2983 -176.333 -219.765 5.43373 139.798 -159.839 40.8575 167.131 PRESSAVG: 191880 18.3872 -110.478 -39.723 -106.431 -25.0915 42.6758 -66.6491 114.813 -57.1715 GPRESSAVG: 191880 16.7445 -104.97 -38.9959 -113.677 -23.0471 41.826 -68.8712 126.837 -56.5721 TIMING: 191880 CPU: 582.428, 0.00291317/step Wall: 582.428, 0.00291317/step, 0.249335 hours remaining, 206.550781 MB of memory in use. ENERGY: 191880 739.8272 1989.2685 1983.4418 121.1081 -205751.1823 17772.7793 110.0714 0.0000 34185.9150 -148848.7711 298.5541 -183034.6861 -148763.2083 299.9534 -17.5822 17.7573 558407.4302 -21.2919 -20.9582 PRESSURE: 191920 -343.257 -30.3268 -143.201 -56.2872 -107.651 -124.736 -116.395 -180.121 -196.264 GPRESSURE: 191920 -266.882 -6.31546 -188.239 -102.721 -48.8463 -131.48 -83.6146 -191.034 -237.921 PRESSAVG: 191920 -87.5536 -74.7397 -89.0838 -96.1106 55.3942 18.5149 -82.6438 13.6233 45.8618 GPRESSAVG: 191920 -82.0204 -81.8891 -90.9505 -90.6719 55.3336 30.8149 -86.3426 -3.72498 39.5394 TIMING: 191920 CPU: 582.544, 0.0028994/step Wall: 582.544, 0.0028994/step, 0.248124 hours remaining, 206.550781 MB of memory in use. ENERGY: 191920 741.4399 2043.5208 2012.8103 123.6656 -205807.0240 17549.8464 110.7110 0.0000 34312.0877 -148912.9424 299.6560 -183225.0301 -148821.3657 299.5929 -215.7240 -184.5497 558070.9546 4.5675 4.2842 PRESSURE: 191960 133.662 47.6638 44.8443 -29.9323 141.324 273.192 104.32 160.583 9.87674 GPRESSURE: 191960 130.213 -45.4118 40.6061 17.3214 221.684 261.365 12.4075 115.412 33.0525 PRESSAVG: 191960 -43.8629 6.07295 -164.814 -43.1059 -16.7798 -35.4961 -112.53 -118.559 -142.643 GPRESSAVG: 191960 -46.2674 6.41265 -162.594 -41.1331 -23.5037 -54.163 -107.048 -101.146 -132.998 TIMING: 191960 CPU: 582.658, 0.00285541/step Wall: 582.658, 0.00285541/step, 0.244328 hours remaining, 206.550781 MB of memory in use. ENERGY: 191960 731.7252 2025.8437 1981.7274 107.5358 -206076.8378 17893.6303 104.6911 0.0000 34249.6285 -148982.0558 299.1105 -183231.6842 -148893.1378 299.3212 94.9540 128.3164 557230.2007 -67.7618 -67.5898 PRESSURE: 192000 -226.532 256.42 3.66776 184.81 120.498 11.9367 119.919 -26.7785 79.2382 GPRESSURE: 192000 -204.78 266.196 -70.9777 146.622 165.046 21.8337 122.054 68.315 113.77 PRESSAVG: 192000 24.085 147.358 -44.0322 63.3895 176.798 115.256 23.9749 34.5587 128.772 GPRESSAVG: 192000 18.8587 149.091 -53.6635 56.9626 182.572 116.053 25.4666 19.7835 126.267 TIMING: 192000 CPU: 582.775, 0.00293527/step Wall: 582.775, 0.00293528/step, 0.251129 hours remaining, 206.550781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 192000 690.9951 2020.8205 1976.0703 118.3181 -206318.2639 17918.1771 101.0743 0.0000 34394.6382 -149098.1704 300.3769 -183492.8086 -149007.1584 300.1584 -8.9321 24.6786 557843.6752 109.8847 109.2327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 192000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 192000 WRITING COORDINATES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 192000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 192040 -215.013 338.404 -235.03 291.666 -161.641 -1.26332 -123.487 30.9935 -43.2167 GPRESSURE: 192040 -130.811 290.231 -226.178 369.242 -172.967 47.2494 -172.877 30.5915 -14.5297 PRESSAVG: 192040 77.4942 206.738 -216.024 140.123 -8.80166 -73.5861 -86.0758 -62.0152 -112.379 GPRESSAVG: 192040 82.2454 208.693 -205.682 139.411 -7.05953 -69.2067 -88.3376 -59.3398 -118.442 TIMING: 192040 CPU: 583.142, 0.00917081/step Wall: 583.142, 0.00917081/step, 0.784512 hours remaining, 206.550781 MB of memory in use. ENERGY: 192040 743.3958 2026.0341 1968.0106 111.9899 -205939.3366 17682.8157 123.7446 0.0000 34234.1552 -149049.1907 298.9754 -183283.3459 -148953.1856 299.3403 -139.9570 -106.1029 557945.7670 -14.5620 -14.4188 PRESSURE: 192080 51.6361 -149.623 -83.9096 -184.81 262.864 77.9175 33.3072 18.5725 3.61776 GPRESSURE: 192080 76.1122 -258.387 -72.8377 -156.569 284.81 83.2521 -41.6766 3.57122 38.798 PRESSAVG: 192080 -64.2959 45.5032 -183.419 7.2327 30.5367 -41.8251 -83.1607 -65.16 -44.4962 GPRESSAVG: 192080 -69.099 47.9435 -178.977 10.6518 29.8694 -44.0321 -87.7957 -60.5566 -39.8095 TIMING: 192080 CPU: 583.257, 0.0028744/step Wall: 583.257, 0.0028744/step, 0.245857 hours remaining, 206.550781 MB of memory in use. ENERGY: 192080 717.8732 2029.1001 1997.1100 115.8812 -206122.9182 17926.3078 121.9799 0.0000 34175.3527 -149039.3134 298.4619 -183214.6661 -148943.0351 298.5533 106.0394 133.2401 557032.3472 -26.0851 -26.3464 PRESSURE: 192120 215.735 -42.7105 -215.116 -35.4409 11.2992 -19.4835 -121.346 -172.73 72.564 GPRESSURE: 192120 244.039 -37.8045 -200.413 -68.069 29.1076 -67.7556 -94.694 -155.56 128.173 PRESSAVG: 192120 51.7072 -17.9451 -225.92 -34.8106 -59.0259 72.3477 -107.473 -39.6775 25.0912 GPRESSAVG: 192120 50.7826 -17.9861 -228.081 -40.5658 -59.4239 80.5084 -110.774 -48.0516 26.5284 TIMING: 192120 CPU: 583.372, 0.00286628/step Wall: 583.372, 0.00286628/step, 0.245131 hours remaining, 206.550781 MB of memory in use. ENERGY: 192120 685.9312 1977.4528 1970.3751 101.3278 -206120.0435 17966.3550 111.4186 0.0000 34225.0789 -149082.1041 298.8961 -183307.1829 -148982.3241 298.6729 99.8659 133.7732 556784.3137 5.9242 5.9624 PRESSURE: 192160 267.91 -175.994 -62.2725 -165.744 400.619 -57.3516 -0.538192 -83.7538 -130.728 GPRESSURE: 192160 291.756 -142.688 -149.076 -157.823 406.298 -50.3247 -22.256 -96.8605 -70.0115 PRESSAVG: 192160 97.5023 -76.7355 -113.179 -69.4737 41.7149 6.78079 -34.5859 -87.8094 -150.577 GPRESSAVG: 192160 99.4548 -81.7992 -115.241 -61.422 37.7907 -2.89576 -27.3813 -77.5056 -148.666 TIMING: 192160 CPU: 583.489, 0.00293385/step Wall: 583.489, 0.00293385/step, 0.250877 hours remaining, 206.550781 MB of memory in use. ENERGY: 192160 745.7259 2006.4647 1961.1486 105.1901 -206680.9618 18253.2531 118.3647 0.0000 34401.8017 -149089.0130 300.4395 -183490.8147 -148997.0616 298.6868 179.2668 209.3475 556945.1275 -3.7865 -3.8068 PRESSURE: 192200 208.962 123.634 -53.4102 138.593 89.229 -148.271 -0.186459 -145.09 -223.95 GPRESSURE: 192200 272.536 45.4765 -121.327 128.695 78.8249 -132.669 16.7932 -113.12 -156.268 PRESSAVG: 192200 24.9789 -100.834 -127.843 -83.0295 94.8623 -31.4163 -70.6496 -32.0376 -21.7517 GPRESSAVG: 192200 23.6615 -93.1756 -135.522 -87.0457 98.7316 -23.843 -59.667 -42.1064 -22.8686 TIMING: 192200 CPU: 583.607, 0.00295202/step Wall: 583.607, 0.00295202/step, 0.252398 hours remaining, 206.550781 MB of memory in use. ENERGY: 192200 737.7017 2019.2550 1964.1904 115.7380 -206312.0288 17999.3364 114.8653 0.0000 34326.1301 -149034.8118 299.7786 -183360.9419 -148944.1379 298.3699 24.7470 65.0309 558081.8320 32.6965 33.1748 PRESSURE: 192240 188.511 -41.5802 27.6523 -60.1827 -116.863 -18.1381 61.7727 -53.9166 -135.527 GPRESSURE: 192240 197.62 16.6985 -72.1259 -16.0734 -122.215 76.328 131.775 -49.8148 -41.194 PRESSAVG: 192240 22.6876 16.6225 59.848 16.5275 111.998 -26.3817 99.761 -35.1368 -116.45 GPRESSAVG: 192240 22.543 13.6586 63.1144 14.4507 109.285 -31.8702 85.5742 -28.9629 -115.846 TIMING: 192240 CPU: 583.724, 0.00292763/step Wall: 583.724, 0.00292763/step, 0.250279 hours remaining, 206.550781 MB of memory in use. ENERGY: 192240 741.8810 2013.8458 1987.6425 97.2199 -206366.5699 17996.7535 104.7460 0.0000 34392.6768 -149031.8044 300.3598 -183424.4812 -148932.5436 299.1338 -21.2929 11.4035 558125.3948 6.0784 5.3274 PRESSURE: 192280 0.653342 78.7093 121.083 62.4794 -185.644 122.493 73.7071 22.5156 40.5074 GPRESSURE: 192280 -25.8873 155.757 49.1638 67.2771 -116.402 215.453 72.7034 -56.9471 101.101 PRESSAVG: 192280 31.1454 53.463 26.1475 34.8495 -12.9608 48.3738 20.9048 -18.3871 -32.245 GPRESSAVG: 192280 28.0886 40.3504 26.0166 40.3928 -9.56699 52.6129 36.2897 -16.1009 -33.2665 TIMING: 192280 CPU: 583.841, 0.00292433/step Wall: 583.841, 0.00292433/step, 0.249965 hours remaining, 206.550781 MB of memory in use. ENERGY: 192280 730.0078 2023.4356 1970.4818 105.3812 -205893.4872 17641.7281 118.0058 0.0000 34293.1378 -149011.3091 299.4905 -183304.4469 -148916.7017 299.3789 -48.1609 -13.7293 558247.1001 -4.6868 -4.9149 LDB: ============= START OF LOAD BALANCING ============== 587.251 LDB: ============== END OF LOAD BALANCING =============== 587.252 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 587.253 PRESSURE: 192320 -68.0703 120.418 125.979 85.7923 -51.5392 116.158 30.4923 -20.5376 -283.166 GPRESSURE: 192320 -39.7934 94.1108 158.363 70.2316 -88.1711 144.708 38.0642 -2.60039 -173.604 PRESSAVG: 192320 -58.9823 31.6629 107.416 1.89268 -214.489 125.895 32.5791 -10.0491 225.555 GPRESSAVG: 192320 -55.9138 35.5952 112.561 4.51962 -221.905 124.114 25.6923 -13.7232 230.422 TIMING: 192320 CPU: 583.959, 0.00295109/step Wall: 583.959, 0.00295109/step, 0.25222 hours remaining, 206.156250 MB of memory in use. ENERGY: 192320 791.1100 2043.6952 1966.1634 113.0938 -206042.4271 17714.5914 114.1118 0.0000 34276.4913 -149023.1701 299.3451 -183299.6615 -148930.2553 299.4199 -134.2586 -100.5227 558199.6741 -15.9719 -15.7989 PRESSURE: 192360 -169.049 -280.323 91.2931 -289.592 -235.455 -84.6836 -30.896 -218.051 12.3921 GPRESSURE: 192360 -111.121 -302.076 101.075 -232.432 -204.179 -36.7511 -78.4034 -305.106 15.3202 PRESSAVG: 192360 -57.7578 -23.8965 81.5075 -38.9524 -32.7176 27.497 -30.6619 -118.919 147.841 GPRESSAVG: 192360 -59.8014 -22.3628 83.7876 -45.295 -22.2011 34.652 -36.4203 -112.991 139.075 TIMING: 192360 CPU: 584.075, 0.00289316/step Wall: 584.075, 0.00289316/step, 0.247237 hours remaining, 206.156250 MB of memory in use. ENERGY: 192360 670.4123 2059.0053 1981.7310 98.2135 -205541.4361 17464.7213 113.1124 0.0000 34192.4553 -148961.7850 298.6112 -183154.2403 -148861.5267 299.3470 -130.7040 -99.9932 558068.7263 19.1220 19.0242 LDB: ============= START OF LOAD BALANCING ============== 587.542 LDB: Largest compute 4827 load 0.029087 is 24.7% of average load 0.117711 LDB: Average compute 0.001719 is 1.5% of average load 0.117711 LDB: TIME 587.545 LOAD: AVG 0.117711 MAX 0.161435 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.156 MB LDB: TIME 587.545 LOAD: AVG 0.117711 MAX 0.161435 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.156 MB LDB: TIME 587.545 LOAD: AVG 0.117711 MAX 0.161435 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 587.547 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 587.551 PRESSURE: 192400 -115.932 241.64 -111.854 240.658 11.1667 -142.421 -132.253 -116.155 -26.1059 GPRESSURE: 192400 -62.1723 188.424 -108.537 234.662 59.0728 -20.8515 -156.98 -237 -27.7429 PRESSAVG: 192400 28.1386 -80.8579 152.384 -83.7122 48.3943 0.0878234 79.2725 -60.8014 -57.1163 GPRESSAVG: 192400 22.6253 -84.6467 151.566 -84.678 45.6018 -10.6095 76.6127 -62.2792 -49.2579 TIMING: 192400 CPU: 584.2, 0.00311293/step Wall: 584.2, 0.00311293/step, 0.265982 hours remaining, 205.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 192400 745.2600 2053.9134 1945.7437 122.9578 -206330.9813 17987.3803 116.6109 0.0000 34478.9638 -148880.1513 301.1134 -183359.1152 -148787.1652 299.6343 -43.6236 -10.2808 557694.7925 6.4722 6.3231 PRESSURE: 192440 233.999 153.856 8.74047 84.5662 122.461 49.1289 43.1172 131.066 223.008 GPRESSURE: 192440 229.762 177.707 7.38142 58.1334 212.824 35.5484 56.0105 122.795 226.675 PRESSAVG: 192440 65.4456 93.8094 -51.3225 52.2265 9.63142 -45.6231 -38.0994 35.3453 -49.7071 GPRESSAVG: 192440 70.8031 97.2792 -57.7011 53.0532 5.32945 -46.3992 -30.5958 28.5094 -50.2162 TIMING: 192440 CPU: 584.317, 0.00294304/step Wall: 584.317, 0.00294304/step, 0.251434 hours remaining, 205.320312 MB of memory in use. ENERGY: 192440 716.2751 2065.5685 1987.0613 125.4087 -206687.6481 18257.8481 116.9762 0.0000 34562.9835 -148855.5268 301.8471 -183418.5102 -148753.1763 300.7304 193.1557 223.0870 557654.9131 8.4566 8.6388 PRESSURE: 192480 33.5708 316.874 -238.506 281.71 363.284 -188.636 -225.44 -127.838 188.378 GPRESSURE: 192480 104.218 356.721 -228.485 311.43 348.105 -120.766 -210.67 -150.93 238.184 PRESSAVG: 192480 8.1768 150.104 -106.55 97.8986 56.4204 -127.039 -80.7758 -49.6945 35.7579 GPRESSAVG: 192480 9.27148 149.835 -106.566 109.146 57.6582 -123.132 -87.8212 -49.0321 35.2841 TIMING: 192480 CPU: 584.433, 0.00288829/step Wall: 584.433, 0.00288829/step, 0.246724 hours remaining, 205.320312 MB of memory in use. ENERGY: 192480 724.1870 2025.4146 1969.0894 116.9442 -206383.8551 18297.9982 118.7650 0.0000 34189.7580 -148941.6987 298.5877 -183131.4567 -148848.7790 300.3806 195.0775 230.1688 557739.1314 33.4517 34.0712 PRESSURE: 192520 -36.2207 -50.346 -166.177 12.5648 13.5166 108.82 -87.2915 91.4237 20.5788 GPRESSURE: 192520 6.88649 -55.8631 -121.065 13.442 31.8094 149.741 -113.066 85.523 41.8884 PRESSAVG: 192520 -108.689 130.411 -138.166 144.096 111.793 -93.8825 -79.0798 -81.9843 2.80855 GPRESSAVG: 192520 -116.174 142.264 -147.055 129.892 118.226 -93.6633 -67.7264 -85.8573 4.3262 TIMING: 192520 CPU: 584.549, 0.00290815/step Wall: 584.549, 0.00290815/step, 0.248388 hours remaining, 205.320312 MB of memory in use. ENERGY: 192520 753.6891 2077.7081 1975.8844 119.4494 -205925.0271 17846.3545 110.7586 0.0000 34189.5767 -148851.6062 298.5861 -183041.1830 -148752.0503 299.4793 -0.7084 26.8614 558737.8252 1.9708 2.1258 PRESSURE: 192560 60.0972 109.344 186.419 213.958 -243.613 192.322 209.842 120.558 107.551 GPRESSURE: 192560 87.5051 130.127 227.2 169.69 -229.874 236.436 200.853 77.6017 159.675 PRESSAVG: 192560 -51.9942 42.7269 24.5976 138.189 -76.0019 72.1544 78.5839 18.5635 139.571 GPRESSAVG: 192560 -42.9683 32.0025 34.7301 143.054 -83.7381 68.6778 63.3536 26.121 138.883 TIMING: 192560 CPU: 584.665, 0.00288168/step Wall: 584.665, 0.00288168/step, 0.246096 hours remaining, 205.320312 MB of memory in use. ENERGY: 192560 730.9093 2036.8683 1966.9689 129.3610 -205942.3348 17747.2632 102.7142 0.0000 34310.9868 -148917.2630 299.6464 -183228.2499 -148816.3128 299.2677 -25.3216 5.7690 558321.1120 3.8582 4.0588 PRESSURE: 192600 60.0272 -111.395 44.5814 -27.6205 324.807 162.534 -10.163 72.214 -48.7929 GPRESSURE: 192600 65.6268 -97.9672 42.4989 -43.517 303.472 99.8596 39.7124 81.5947 72.4061 PRESSAVG: 192600 18.7419 -46.5 73.3701 42.8408 -79.0896 69.3851 65.7987 -6.82092 116.607 GPRESSAVG: 192600 15.6725 -38.0799 73.6637 36.3271 -74.683 69.6818 74.3515 -1.78157 114.597 TIMING: 192600 CPU: 584.781, 0.00290334/step Wall: 584.781, 0.00290334/step, 0.247913 hours remaining, 205.320312 MB of memory in use. ENERGY: 192600 715.5233 2045.9037 1964.2135 115.8599 -206065.4823 17974.0409 107.7779 0.0000 34299.1251 -148843.0381 299.5428 -183142.1632 -148747.3262 298.4281 112.0137 147.1682 558601.3943 18.7530 18.5288 PRESSURE: 192640 -101.928 20.9045 -38.0844 63.1696 -12.3279 -85.3766 -74.9439 -216.97 278.858 GPRESSURE: 192640 -46.4057 10.9445 -16.4618 22.527 -7.78744 -122.48 -37.8298 -137.897 324.555 PRESSAVG: 192640 -74.1323 -125.918 87.5273 -50.8063 56.3389 63.4478 30.7341 -43.0072 110.611 GPRESSAVG: 192640 -73.6638 -137.489 84.1226 -46.2828 52.1337 68.1113 35.8079 -52.1969 115.34 TIMING: 192640 CPU: 584.897, 0.00290109/step Wall: 584.897, 0.00290109/step, 0.247689 hours remaining, 205.320312 MB of memory in use. ENERGY: 192640 718.6404 2055.1741 1945.9221 122.5306 -206185.3697 17940.0449 108.0143 0.0000 34377.7755 -148917.2678 300.2297 -183295.0433 -148825.6938 298.6370 54.8674 90.1206 558401.3104 30.9391 31.2699 PRESSURE: 192680 47.2187 -14.2383 39.0706 -5.86877 -5.38483 52.2335 -28.2579 -142.087 362.595 GPRESSURE: 192680 78.8664 -115.583 40.6037 -48.6183 69.8027 6.49996 4.22452 -90.3429 356.416 PRESSAVG: 192680 -82.9651 18.6513 11.9064 37.1389 -93.775 173.81 -47.5758 -5.88953 176.074 GPRESSAVG: 192680 -83.5836 20.6635 16.5415 39.6131 -87.658 174.436 -57.0197 -7.21648 171.251 TIMING: 192680 CPU: 585.013, 0.00290222/step Wall: 585.013, 0.00290222/step, 0.247753 hours remaining, 205.320312 MB of memory in use. ENERGY: 192680 700.6683 2049.5526 1982.0215 101.7845 -206305.8036 18155.7286 113.8536 0.0000 34278.6309 -148923.5637 299.3638 -183202.1946 -148820.1940 298.9392 134.8096 168.3618 558852.7328 -0.2220 0.0033 PRESSURE: 192720 -236.223 -88.3216 38.4727 -99.7075 -83.2799 163.509 7.06026 129.508 185.716 GPRESSURE: 192720 -167.561 -40.4506 118.062 -80.2337 -87.5645 135.628 -62.785 161.335 220.307 PRESSAVG: 192720 -111.478 -9.61045 10.9979 -16.3754 -19.1739 52.2552 -34.6471 -57.8594 128.808 GPRESSAVG: 192720 -116.237 -8.421 18.3811 -21.8145 -13.1897 46.679 -36.151 -43.5597 128.295 TIMING: 192720 CPU: 585.129, 0.00291452/step Wall: 585.129, 0.00291452/step, 0.24877 hours remaining, 205.320312 MB of memory in use. ENERGY: 192720 766.9195 2059.9932 1993.9976 121.3977 -206166.6633 18014.0761 118.6993 0.0000 34174.3968 -148917.1831 298.4535 -183091.5798 -148822.5829 299.9316 -44.5957 -11.6062 560036.6940 -0.6148 -0.3774 PRESSURE: 192760 38.8818 -98.0841 -18.3398 -148.136 38.7775 43.4662 35.1648 93.32 -286 GPRESSURE: 192760 46.5711 -62.4196 63.8826 -226.43 66.9422 59.8754 -89.1888 133.089 -219.836 PRESSAVG: 192760 -55.9426 -83.4865 33.8042 -119.315 48.0298 80.7979 39.1673 90.7268 52.1181 GPRESSAVG: 192760 -51.7375 -83.4108 26.8377 -114.679 46.6201 81.8432 39.5831 79.4828 49.9982 TIMING: 192760 CPU: 585.246, 0.00291749/step Wall: 585.246, 0.00291749/step, 0.248991 hours remaining, 205.320312 MB of memory in use. ENERGY: 192760 736.8717 2009.2218 1987.4914 131.0654 -206215.1514 18035.9550 117.9398 0.0000 34276.6700 -148919.9362 299.3467 -183196.6062 -148823.0621 299.4062 -69.4470 -35.4407 560023.4243 14.7351 14.9603 PRESSURE: 192800 -33.9166 78.205 80.4392 9.58717 179.419 -38.2256 176.467 65.1703 197.917 GPRESSURE: 192800 33.4736 129.327 -38.0981 -13.8108 246.728 -43.7559 262.505 168.778 154.974 PRESSAVG: 192800 34.9602 -51.6224 84.2641 -109.519 35.5032 -0.198096 156.803 92.2358 -107.7 GPRESSAVG: 192800 37.0562 -44.6108 76.5536 -118.397 37.3324 1.20379 160.844 91.1669 -110.161 TIMING: 192800 CPU: 585.363, 0.00291615/step Wall: 585.363, 0.00291615/step, 0.248845 hours remaining, 205.320312 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: 192800 704.0985 2057.5414 1990.0477 130.8846 -206291.0878 18050.3622 117.1580 0.0000 34268.0525 -148972.9427 299.2714 -183240.9953 -148875.9229 299.0287 114.4731 145.0587 558669.7365 -12.4121 -11.9242 PRESSURE: 192840 28.5154 22.6807 -71.6374 -36.5029 -31.2425 -197.06 44.5659 -87.1114 -344.327 GPRESSURE: 192840 71.9634 -2.07522 -40.5903 -69.0116 -41.975 -211.399 50.1164 -21.7654 -272.134 PRESSAVG: 192840 6.39634 54.819 -92.7765 -1.49325 121.443 -124.92 28.0995 -25.3549 -147.552 GPRESSAVG: 192840 14.2034 40.9673 -86.3283 6.79023 112.495 -129.801 25.0666 -19.7293 -147.376 TIMING: 192840 CPU: 585.478, 0.00289051/step Wall: 585.478, 0.00289052/step, 0.246625 hours remaining, 205.320312 MB of memory in use. ENERGY: 192840 754.8559 2046.5873 1962.2961 112.8078 -205845.7901 17650.3367 110.2130 0.0000 34246.1535 -148962.5398 299.0802 -183208.6934 -148859.6404 298.8907 -115.6847 -80.7153 558647.3069 -6.5709 -6.8928 PRESSURE: 192880 112.159 -162.912 -40.0395 -173.64 379.462 3.28285 65.2044 117.406 90.8067 GPRESSURE: 192880 115.906 -151.105 23.9783 -155.729 495.976 -93.9271 98.4029 157.549 69.8172 PRESSAVG: 192880 -23.7354 -102.104 -126.309 -143.575 181.767 -73.5341 -36.1865 36.2426 -121.239 GPRESSAVG: 192880 -31.3087 -93.5739 -118.501 -147.49 183.627 -68.5162 -38.8205 32.3297 -114.7 TIMING: 192880 CPU: 585.593, 0.00287462/step Wall: 585.593, 0.00287462/step, 0.245237 hours remaining, 205.320312 MB of memory in use. ENERGY: 192880 722.9292 2059.3639 1987.6149 114.6708 -206497.9179 18077.4760 99.5412 0.0000 34518.3308 -148917.9910 301.4572 -183436.3218 -148819.7129 299.2598 194.1427 227.2330 556602.8010 12.2641 12.5395 PRESSURE: 192920 -164.868 -46.9973 -169.11 -73.0997 35.7097 190.824 -56.3833 258.629 147.534 GPRESSURE: 192920 -104.37 -67.6298 -139.019 -47.1478 49.9729 213.543 -97.9683 341.895 174.59 PRESSAVG: 192920 -37.3684 57.9607 -135.095 37.6502 6.18693 22.3835 -10.0839 101.013 27.9867 GPRESSAVG: 192920 -34.6838 54.3686 -135.936 48.2435 1.27893 28.873 -8.88313 100.713 30.2948 TIMING: 192920 CPU: 585.71, 0.00290665/step Wall: 585.71, 0.00290665/step, 0.247937 hours remaining, 205.320312 MB of memory in use. ENERGY: 192920 723.5448 2044.5822 1975.1173 121.4271 -206179.9145 17881.4147 109.0929 0.0000 34326.9092 -148997.8263 299.7854 -183324.7355 -148904.4848 299.7136 6.1250 40.0640 556786.7738 -1.0649 -1.0367 PRESSURE: 192960 -40.0283 42.1483 -326.544 -14.1698 29.6584 -135.709 -272.705 -105.52 19.2683 GPRESSURE: 192960 -36.992 -5.16557 -407.419 -9.78529 104.266 -129.752 -194.046 -22.6293 43.0609 PRESSAVG: 192960 -124.024 2.25731 -190.572 -36.787 129.211 -33.9108 -123.257 17.7956 -29.188 GPRESSAVG: 192960 -126.97 6.70013 -193.846 -47.1174 133.06 -38.5687 -117.86 17.6218 -28.8086 TIMING: 192960 CPU: 585.826, 0.00289837/step Wall: 585.826, 0.00289837/step, 0.247199 hours remaining, 205.320312 MB of memory in use. ENERGY: 192960 730.4589 2016.8461 1973.8291 131.4469 -206334.9133 17955.2720 118.4756 0.0000 34390.8987 -149017.6860 300.3443 -183408.5847 -148922.8806 299.5913 2.9661 36.7782 556022.1824 -8.0004 -7.5728 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 193000 WRITING COORDINATES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 193000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 193000 -19.5222 100.491 -126.718 0.579224 -14.916 -26.3403 -106.093 -12.3213 117.593 GPRESSURE: 193000 15.4069 98.6219 -88.2431 28.7131 6.67384 -94.1713 -147.82 -30.4089 159.779 PRESSAVG: 193000 -99.2185 27.0916 -248.376 -44.3185 118.141 -27.6912 -192.92 -3.83094 97.2792 GPRESSAVG: 193000 -94.1149 15.2017 -257.521 -38.5435 119.4 -24.6447 -186.931 -2.27247 91.3773 TIMING: 193000 CPU: 586.121, 0.00737299/step Wall: 586.12, 0.00737299/step, 0.628752 hours remaining, 205.445312 MB of memory in use. ENERGY: 193000 735.6730 2022.8155 1988.1039 109.5412 -206079.9895 17925.3569 120.4024 0.0000 34187.0388 -148991.0579 298.5639 -183178.0966 -148899.0170 299.8654 27.7184 60.6199 556644.0867 38.7340 38.8876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 193000 PRESSURE: 193040 -218.635 27.3354 -93.0627 -68.9022 -136.761 -75.9968 -193.412 15.5727 -80.3574 GPRESSURE: 193040 -147.352 46.6896 -123.937 -27.288 -124.946 -82.5953 -181.244 -41.8935 -53.1453 PRESSAVG: 193040 -57.5964 154.65 -31.7493 49.3993 53.9461 28.1203 -83.9443 71.818 42.2008 GPRESSAVG: 193040 -60.7706 162.943 -17.588 52.2348 52.1397 31.7436 -97.5599 68.2028 46.7787 TIMING: 193040 CPU: 586.337, 0.00542255/step Wall: 586.337, 0.00542255/step, 0.462363 hours remaining, 205.445312 MB of memory in use. ENERGY: 193040 721.6922 2081.4714 1988.1192 115.8887 -205887.5682 17640.9363 121.3576 0.0000 34200.2596 -149017.8434 298.6794 -183218.1029 -148916.5997 299.5214 -145.2513 -108.4812 557471.2742 12.8501 12.7160 PRESSURE: 193080 -125.004 20.5059 169.28 -74.3519 -328.497 -138.503 70.6403 -38.1113 100.136 GPRESSURE: 193080 -72.3422 -2.16338 177.998 9.13823 -272.848 -105.809 66.8589 -10.9721 96.8522 PRESSAVG: 193080 -117.378 117.417 -23.644 22.819 -55.635 -77.9369 -121.326 24.0539 59.8243 GPRESSAVG: 193080 -120.751 116.181 -31.3091 14.1314 -47.0243 -86.9223 -115.726 26.0033 55.3571 TIMING: 193080 CPU: 586.453, 0.00289476/step Wall: 586.453, 0.00289477/step, 0.246795 hours remaining, 205.445312 MB of memory in use. ENERGY: 193080 763.7741 2069.8219 1988.8181 109.8792 -206157.3823 17736.3681 110.3606 0.0000 34265.1054 -149113.2550 299.2457 -183378.3604 -149019.6086 299.3608 -117.7883 -82.7792 557717.5593 -37.7297 -37.4727 PRESSURE: 193120 -6.68062 -68.4549 175.392 -105.771 27.1873 -44.9718 48.8782 40.4381 -24.3429 GPRESSURE: 193120 44.3831 -80.5735 128.236 -67.6983 27.5843 -38.3809 75.8143 1.16756 33.1299 PRESSAVG: 193120 80.3849 39.4666 172.671 -35.3531 -78.7698 -110.361 50.5943 -12.1776 -11.6037 GPRESSAVG: 193120 84.7422 38.8348 176.854 -30.1376 -84.9036 -110.704 53.6537 -10.823 -10.0585 TIMING: 193120 CPU: 586.569, 0.00290386/step Wall: 586.569, 0.00290386/step, 0.247538 hours remaining, 205.445312 MB of memory in use. ENERGY: 193120 699.3285 2062.4067 1993.0263 111.9873 -206322.0234 17995.7134 108.0489 0.0000 34172.5994 -149178.9130 298.4378 -183351.5124 -149083.4216 298.7961 -1.2787 35.0324 558453.7743 -3.3295 -3.4066 PRESSURE: 193160 76.9673 19.2831 235.077 28.8776 -133.758 -60.6726 159.676 11.0863 -258.986 GPRESSURE: 193160 72.8707 -52.2887 255.941 63.3091 -111.965 -83.0057 105.723 90.9238 -191.658 PRESSAVG: 193160 101.75 -2.56084 138.823 -6.68726 -5.01993 -115.193 17.9075 -44.6872 -69.7484 GPRESSAVG: 193160 100.502 5.98218 131.227 -4.2279 0.811614 -110.948 12.1697 -41.1816 -73.7102 TIMING: 193160 CPU: 586.686, 0.0029071/step Wall: 586.686, 0.0029071/step, 0.247782 hours remaining, 205.445312 MB of memory in use. ENERGY: 193160 741.5348 2098.7783 1958.6599 123.5797 -206302.1490 17828.7456 116.0602 0.0000 34317.8391 -149116.9513 299.7062 -183434.7905 -149014.2153 298.7423 -105.2589 -76.9173 558056.5874 8.9939 9.2011 PRESSURE: 193200 231.725 58.7139 -141.471 95.2395 219.56 -234.718 -39.5798 -146.054 -19.2214 GPRESSURE: 193200 263.033 -22.9564 -59.8299 108.498 223.875 -100.157 4.23152 -83.7607 51.2469 PRESSAVG: 193200 49.9321 50.565 134.812 64.2335 -12.161 -26.8092 139.639 45.4638 -32.2241 GPRESSAVG: 193200 50.5044 35.2845 135.944 68.3721 -16.1916 -40.2006 149.168 42.5919 -29.1717 TIMING: 193200 CPU: 586.802, 0.00291457/step Wall: 586.802, 0.00291458/step, 0.248387 hours remaining, 205.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 193200 741.4268 2055.6117 1987.5102 131.1553 -206449.2987 18090.7641 119.1740 0.0000 34202.3652 -149121.2914 298.6978 -183323.6566 -149025.2005 299.2607 144.0212 179.3852 557722.2356 1.8490 1.7137 PRESSURE: 193240 37.2619 -109.116 -56.4481 -78.0682 33.5987 36.3108 91.9601 42.4064 -50.2392 GPRESSURE: 193240 104.46 -85.4366 -107.271 -52.2088 29.8781 69.4324 168.883 44.7258 -13.1159 PRESSAVG: 193240 81.8291 10.7668 -66.3748 54.3958 14.6028 -19.9372 87.9161 51.1874 -136.819 GPRESSAVG: 193240 82.2651 26.6941 -63.8959 34.1259 13.7105 -9.65798 87.897 50.8292 -135.051 TIMING: 193240 CPU: 586.918, 0.00289538/step Wall: 586.918, 0.00289538/step, 0.246719 hours remaining, 205.445312 MB of memory in use. ENERGY: 193240 736.6497 2049.0985 1998.7962 120.6956 -206527.9435 18115.7689 113.1287 0.0000 34291.6678 -149102.1381 299.4777 -183393.8058 -149011.4399 298.5686 6.8738 40.4074 557761.0423 -13.4625 -13.0250 PRESSURE: 193280 191.731 104.258 -197.267 145.388 -45.9747 206.802 -115.329 130.818 -196.648 GPRESSURE: 193280 241.969 69.3606 -207.825 139.309 18.275 174.141 -166.403 117.282 -225.145 PRESSAVG: 193280 154.423 -32.4949 -102.285 5.19118 47.8886 78.177 19.8048 50.0908 -130.447 GPRESSAVG: 193280 153.722 -29.6818 -96.6091 15.3473 50.1671 74.7702 14.5923 53.6605 -133.913 TIMING: 193280 CPU: 587.034, 0.00289919/step Wall: 587.034, 0.00289919/step, 0.247011 hours remaining, 205.445312 MB of memory in use. ENERGY: 193280 720.4016 2042.0871 1976.9765 98.9050 -206152.7912 17864.8165 112.3744 0.0000 34300.6054 -149036.6246 299.5557 -183337.2301 -148944.5955 299.0464 -16.9638 11.6997 558484.0599 23.9550 23.3255 PRESSURE: 193320 116.954 -71.9063 -28.5617 -113.234 -54.8537 4.39594 -86.4654 -46.0682 -205.958 GPRESSURE: 193320 156.517 -85.251 2.67762 -100.51 -41.6877 -36.4413 -161.356 -49.6719 -153.433 PRESSAVG: 193320 68.0771 -6.2914 -104.509 -2.09257 128.373 65.8602 -90.7296 -25.6246 -76.3713 GPRESSAVG: 193320 69.0168 -15.9327 -106.676 1.18492 131.284 70.3956 -91.9562 -36.9765 -77.9704 TIMING: 193320 CPU: 587.149, 0.00288334/step Wall: 587.149, 0.00288334/step, 0.245628 hours remaining, 205.445312 MB of memory in use. ENERGY: 193320 771.6890 2057.1052 1971.5507 119.4363 -206228.6562 17783.8842 112.6419 0.0000 34375.2759 -149037.0731 300.2078 -183412.3489 -148937.6461 299.0615 -47.9524 -12.8679 557687.2345 40.0264 40.7769 PRESSURE: 193360 195.165 154.925 110.57 71.3721 -5.83022 -13.1304 23.897 3.21778 230.73 GPRESSURE: 193360 199.145 186.42 93.9876 32.1353 1.93735 -19.513 11.5191 16.0587 328.03 PRESSAVG: 193360 33.5545 41.1048 67.3975 -20.9415 -7.35374 -22.6238 -21.9557 -34.4776 26.5179 GPRESSAVG: 193360 35.4313 53.0126 57.1727 -27.4867 -11.8964 -20.7216 -17.0987 -30.3728 28.9029 TIMING: 193360 CPU: 587.265, 0.00290299/step Wall: 587.265, 0.00290299/step, 0.24727 hours remaining, 205.445312 MB of memory in use. ENERGY: 193360 704.8044 2088.2292 1982.8451 116.4153 -206518.9676 18104.6423 110.7352 0.0000 34326.4485 -149084.8476 299.7814 -183411.2961 -148995.0752 298.6745 140.0218 176.3707 557012.2262 17.5729 17.4793 PRESSURE: 193400 6.24748 136.325 -265.971 15.5302 -15.3773 -40.5435 -264.011 8.53622 -59.6369 GPRESSURE: 193400 14.9244 137.666 -233.593 20.1965 20.222 -76.03 -270.651 -18.4759 -2.70166 PRESSAVG: 193400 100.07 53.755 -147.624 -62.3109 -155.068 -70.0984 -179.915 -29.288 219.309 GPRESSAVG: 193400 99.5044 42.945 -141.836 -61.5266 -158.095 -75.2736 -186.351 -32.4015 224.104 TIMING: 193400 CPU: 587.382, 0.00291248/step Wall: 587.382, 0.00291248/step, 0.248047 hours remaining, 205.445312 MB of memory in use. ENERGY: 193400 738.8832 2085.0498 1966.2243 120.3956 -206011.3405 17759.2787 113.2033 0.0000 34068.7287 -149159.5769 297.5307 -183228.3056 -149065.3323 298.6596 -22.9222 10.8149 557559.9562 54.7704 55.1711 PRESSURE: 193440 -112.051 -63.0377 36.6017 -78.4791 -251.744 -96.2705 46.5469 -76.6347 122.093 GPRESSURE: 193440 -50.6681 -34.2716 38.6733 -128.17 -219.525 -17.1293 -8.99187 -18.7278 126.533 PRESSAVG: 193440 2.47937 61.3842 8.45163 -8.23034 -100.904 -97.913 28.537 -58.7217 -20.6351 GPRESSAVG: 193440 2.87095 62.7307 7.34914 3.79171 -99.1816 -92.3263 31.4369 -53.2527 -22.7017 TIMING: 193440 CPU: 587.497, 0.00287383/step Wall: 587.497, 0.00287383/step, 0.244722 hours remaining, 205.445312 MB of memory in use. ENERGY: 193440 736.7968 2067.6239 1985.8389 112.0866 -206190.3203 18005.6934 114.6932 0.0000 34066.3045 -149101.2830 297.5095 -183167.5876 -149012.8670 297.5924 -80.5670 -47.8867 558849.5231 -39.6867 -39.6708 PRESSURE: 193480 -27.9238 -73.6434 9.32844 -19.8546 51.7516 49.1434 10.245 20.9649 -448.321 GPRESSURE: 193480 -6.44502 -65.7743 32.3061 -20.646 46.9964 8.21696 -6.14412 22.4377 -364.54 PRESSAVG: 193480 -74.386 -74.4796 131.077 -49.3257 11.0524 -36.7335 138.866 -40.2247 19.2623 GPRESSAVG: 193480 -72.0785 -69.6195 132.469 -54.6423 9.73649 -27.8588 141.788 -51.6935 18.6038 TIMING: 193480 CPU: 587.614, 0.00292972/step Wall: 587.614, 0.00292972/step, 0.24945 hours remaining, 205.445312 MB of memory in use. ENERGY: 193480 760.8559 2095.8312 1978.9244 110.9339 -206145.2964 17902.0249 111.2580 0.0000 34053.4007 -149132.0674 297.3968 -183185.4680 -149031.1203 298.1083 -141.4978 -107.9961 558767.7549 -14.6904 -14.5794 PRESSURE: 193520 -62.8872 -59.8419 210.256 6.05511 -85.5932 91.4258 146.017 -12.2829 -113.665 GPRESSURE: 193520 -25.2837 -64.5035 127.096 110.844 -28.4742 77.3122 220.621 7.85287 -113.33 PRESSAVG: 193520 -34.9772 40.63 50.3046 103.362 55.2635 11.219 20.7143 -49.4812 11.481 GPRESSAVG: 193520 -36.6781 36.0135 53.9524 100.392 56.9666 -15.6354 18.931 -30.6064 11.3611 TIMING: 193520 CPU: 587.73, 0.00290142/step Wall: 587.73, 0.00290142/step, 0.247007 hours remaining, 205.445312 MB of memory in use. ENERGY: 193520 784.9922 2051.9375 1974.9146 119.2541 -206290.6261 17946.1207 114.1978 0.0000 34153.7249 -149145.4842 298.2730 -183299.2091 -149048.3968 298.2324 -87.3818 -55.6961 558079.3570 10.5891 10.5499 PRESSURE: 193560 42.7528 54.5903 147.829 114.023 -109.132 88.9833 28.0697 -8.60234 112.93 GPRESSURE: 193560 99.0969 78.1872 113.009 74.0156 -67.6425 63.9316 40.5691 -55.7502 122.34 PRESSAVG: 193560 -30.653 28.4623 135.426 74.4993 26.7878 58.5196 25.601 -49.927 4.60076 GPRESSAVG: 193560 -27.5797 26.8993 132.548 69.5034 21.4405 77.5281 25.3269 -53.4661 7.89508 TIMING: 193560 CPU: 587.847, 0.00291036/step Wall: 587.847, 0.00291036/step, 0.247737 hours remaining, 205.445312 MB of memory in use. ENERGY: 193560 792.0509 2008.0108 1955.1320 113.8368 -206305.7175 17942.5492 108.4505 0.0000 34232.2142 -149153.4731 298.9584 -183385.6873 -149060.8042 298.9158 15.5169 51.2648 556434.7913 0.2452 0.5853 PRESSURE: 193600 26.6419 -4.69002 -10.6866 16.3013 -44.9805 -87.9975 -115.497 -174.178 -215.873 GPRESSURE: 193600 92.9389 -45.2317 -6.92444 44.1187 -38.0181 -137.525 -167.755 -121.709 -184.906 PRESSAVG: 193600 101.566 63.0748 146.597 114.501 -148.422 133.817 22.6149 28.1619 86.2075 GPRESSAVG: 193600 99.0149 66.3724 141.59 124.974 -144.065 133.032 15.7189 23.6601 86.0612 TIMING: 193600 CPU: 587.962, 0.00288119/step Wall: 587.962, 0.00288119/step, 0.245221 hours remaining, 205.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 193600 734.1282 2069.8212 1991.0605 112.4712 -206263.1191 17837.9846 109.7446 0.0000 34224.3841 -149183.5247 298.8901 -183407.9088 -149089.9184 298.9296 -78.0706 -43.3283 556940.8150 13.1174 13.6704 PRESSURE: 193640 -155.952 70.0593 113.042 -8.14344 -84.191 48.7038 141.73 -51.1671 -133.16 GPRESSURE: 193640 -77.6858 117.805 58.555 20.5537 -54.5602 -3.27701 98.6272 -104.291 -137.342 PRESSAVG: 193640 92.5434 -28.7554 117.627 -58.5079 -163.393 -31.5598 62.8618 -113.253 3.94721 GPRESSAVG: 193640 96.4212 -41.5141 124.056 -48.7138 -165.138 -34.1015 69.0213 -115.16 2.66096 TIMING: 193640 CPU: 588.077, 0.0028863/step Wall: 588.077, 0.0028863/step, 0.245624 hours remaining, 205.445312 MB of memory in use. ENERGY: 193640 728.6921 2089.3486 1962.8465 124.6698 -206207.3375 17774.3655 115.7313 0.0000 34171.4323 -149240.2513 298.4276 -183411.6837 -149146.1806 298.7137 -124.4343 -89.8626 556910.2958 -22.3008 -22.0186 PRESSURE: 193680 188.316 137.232 -173.938 53.2581 -129.17 57.9191 -15.0225 53.9761 147.156 GPRESSURE: 193680 208.627 127.392 -215.096 78.4227 -47.3995 76.2328 -22.9942 51.1756 146.451 PRESSAVG: 193680 94.6723 51.5249 -65.108 -34.0542 -115.796 177.795 35.6381 108.939 61.2639 GPRESSAVG: 193680 87.2827 60.4878 -67.0177 -38.1669 -104.222 169.292 36.7199 118.238 57.8579 TIMING: 193680 CPU: 588.193, 0.00290295/step Wall: 588.193, 0.00290295/step, 0.247009 hours remaining, 205.445312 MB of memory in use. ENERGY: 193680 713.2291 2066.9613 1986.7638 119.6900 -206456.0105 18003.7420 116.9839 0.0000 34281.8377 -149166.8027 299.3918 -183448.6405 -149070.3016 298.9130 68.7674 102.5598 556313.5520 13.3799 13.6395 PRESSURE: 193720 16.1474 113.241 -145.692 78.6055 -47.7458 101.276 -64.9246 151.599 -196.053 GPRESSURE: 193720 39.008 197.948 -109.638 58.452 -36.1925 108.738 -48.1576 152.435 -126.372 PRESSAVG: 193720 108.579 98.9215 -92.4132 39.0491 -17.0003 -44.0784 56.5702 -6.61976 -42.0782 GPRESSAVG: 193720 111.341 102.74 -87.5304 30.6529 -20.5784 -29.6088 51.9199 -12.8175 -41.571 TIMING: 193720 CPU: 588.308, 0.00287566/step Wall: 588.308, 0.00287567/step, 0.244655 hours remaining, 205.445312 MB of memory in use. ENERGY: 193720 713.8204 2130.2917 1990.0381 113.8945 -206249.2878 17810.7203 115.8101 0.0000 34256.2915 -149118.4212 299.1687 -183374.7127 -149018.3102 299.2595 -75.8838 -41.1856 556841.7426 16.5001 16.3973 PRESSURE: 193760 -278.8 -77.8067 55.5852 -57.9994 -57.3559 -117.34 -25.7393 -55.5346 92.8824 GPRESSURE: 193760 -239.137 6.55032 2.77345 -116.093 47.6497 -201.158 -41.4083 -25.9144 53.7262 PRESSAVG: 193760 -49.1699 -5.3366 31.8459 -4.95205 -53.2263 -36.5277 43.4606 14.0483 -12.776 GPRESSAVG: 193760 -49.5954 -7.28048 32.1815 -2.42696 -57.2414 -48.6857 48.7703 15.3565 -8.8042 TIMING: 193760 CPU: 588.424, 0.00288509/step Wall: 588.424, 0.00288509/step, 0.245425 hours remaining, 205.445312 MB of memory in use. ENERGY: 193760 749.6686 2018.4557 1991.4769 131.9264 -206040.9770 17536.1450 122.7090 0.0000 34278.1864 -149212.4089 299.3599 -183490.5954 -149118.3401 298.8476 -81.0910 -45.9204 555879.0113 -38.3907 -38.5470 PRESSURE: 193800 137.306 -36.6008 109.45 -16.4227 43.9211 -124.511 -52.3024 -44.5936 258.981 GPRESSURE: 193800 157.046 -46.4898 215.544 -40.9691 68.1105 -245.167 -154.728 -34.0657 320.419 PRESSAVG: 193800 -117.412 -61.4014 148.4 -40.9513 46.0593 -170.106 -3.44518 -106.832 107.041 GPRESSAVG: 193800 -115.235 -73.7487 143.723 -37.0445 41.3514 -171.83 -11.1295 -100.617 109.896 TIMING: 193800 CPU: 588.54, 0.00289544/step Wall: 588.54, 0.00289544/step, 0.246274 hours remaining, 205.445312 MB of memory in use. ENERGY: 193800 723.3599 2127.6914 1989.4097 113.6509 -206584.6991 17989.3433 114.2404 0.0000 34326.3541 -149200.6495 299.7806 -183527.0037 -149108.3569 300.0695 146.7361 181.8588 555510.3869 11.8962 12.0041 PRESSURE: 193840 -30.9076 2.02091 148.359 1.08554 296.25 92.7952 41.3135 197.063 -163.156 GPRESSURE: 193840 34.9866 51.1665 223.287 -81.5829 327.446 10.6798 7.56405 191.502 -147.782 PRESSAVG: 193840 -60.324 64.9904 98.4549 67.4049 35.4046 -111.787 -39.5871 -14.7671 -37.7938 GPRESSAVG: 193840 -62.4189 66.5689 106.474 48.5537 45.7096 -104.872 -35.4028 -13.1589 -45.3697 TIMING: 193840 CPU: 588.657, 0.00292287/step Wall: 588.657, 0.00292287/step, 0.248574 hours remaining, 205.445312 MB of memory in use. ENERGY: 193840 727.4574 2069.4700 1992.3997 108.4511 -206325.9231 17863.0288 115.4347 0.0000 34260.9131 -149188.7683 299.2091 -183449.6814 -149095.6152 299.5883 34.0622 71.5500 556434.0441 -20.9044 -20.6930 PRESSURE: 193880 63.7046 -89.629 -67.2064 -85.5587 -100.372 -138.64 -59.9303 -62.3627 97.1294 GPRESSURE: 193880 132.95 -68.3148 -121.751 -89.4109 -77.7293 -63.9343 -47.3547 -82.787 94.2419 PRESSAVG: 193880 -27.1125 -10.9618 111.856 -6.99233 54.3336 -69.4208 66.6323 29.8228 -32.9996 GPRESSAVG: 193880 -27.4723 -2.90629 108.479 5.92739 52.8423 -66.7406 65.4868 24.6514 -31.7685 TIMING: 193880 CPU: 588.773, 0.00290242/step Wall: 588.773, 0.00290242/step, 0.246803 hours remaining, 205.445312 MB of memory in use. ENERGY: 193880 712.8103 2107.5776 1987.1903 117.7872 -206502.0914 17900.0276 115.5868 0.0000 34427.0381 -149134.0734 300.6599 -183561.1115 -149041.7865 299.1592 20.1540 49.8210 556709.0250 -1.9262 -2.1328 PRESSURE: 193920 -33.4313 26.9726 -5.38922 8.84533 71.1495 -158.334 19.7699 -56.938 -72.4757 GPRESSURE: 193920 40.2164 37.8183 32.8901 86.7529 86.8562 -58.8996 5.55739 -30.0601 -58.7727 PRESSAVG: 193920 170.575 18.3992 0.165369 10.1757 -11.3938 -109.266 28.9467 -1.93591 -214.132 GPRESSAVG: 193920 177.715 11.4037 -2.20632 10.5343 -20.3265 -105.239 37.0643 -11.4429 -213.258 TIMING: 193920 CPU: 588.889, 0.00290916/step Wall: 588.889, 0.00290916/step, 0.247343 hours remaining, 205.445312 MB of memory in use. ENERGY: 193920 698.0961 2081.6403 2009.4261 104.9967 -206439.2389 17875.2632 106.3441 0.0000 34389.0373 -149174.4352 300.3280 -183563.4726 -149075.2125 299.2653 -11.5858 22.7666 556951.6603 -18.3170 -18.6233 PRESSURE: 193960 -29.9294 -37.1983 38.9209 -20.8244 -99.1609 44.6527 54.8396 145.143 54.2726 GPRESSURE: 193960 -32.1819 -5.7077 1.30707 -43.9034 -109.299 100.112 118.648 107.64 153.189 PRESSAVG: 193960 33.3379 -21.8548 70.0443 -26.6755 3.99819 -155.646 102.584 -53.8552 -24.4442 GPRESSAVG: 193960 27.6382 -19.7598 65.3543 -35.543 9.57829 -154.235 98.883 -50.4814 -23.8196 TIMING: 193960 CPU: 589.005, 0.00288945/step Wall: 589.005, 0.00288945/step, 0.245635 hours remaining, 205.445312 MB of memory in use. ENERGY: 193960 732.2267 2024.3413 2002.3055 112.4612 -205961.3856 17774.0420 118.5930 0.0000 34057.8708 -149139.5450 297.4359 -183197.4158 -149036.9010 298.6627 -24.9392 3.9027 557203.3832 4.2973 4.4656 PRESSURE: 194000 -39.87 142.68 -16.5546 173.258 55.1333 -74.6589 -21.6909 101.953 87.728 GPRESSURE: 194000 21.7041 158.132 -93.3883 185.675 70.8214 -29.9576 -8.75601 111.121 111.775 PRESSAVG: 194000 -53.6744 12.9432 31.3299 40.9882 -9.0297 -184.669 15.4204 -55.391 -70.1922 GPRESSAVG: 194000 -49.2481 1.7845 34.0493 54.8281 -11.5782 -198.358 14.5852 -50.9146 -71.2286 TIMING: 194000 CPU: 589.121, 0.00291189/step Wall: 589.121, 0.00291189/step, 0.24751 hours remaining, 205.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 194000 756.8747 2047.9726 1975.7247 126.8721 -205988.2322 17791.5971 119.4576 0.0000 34042.7810 -149126.9524 297.3041 -183169.7334 -149030.7237 297.7787 34.3304 68.1003 557301.3222 -44.2988 -44.0183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 194000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 194000 WRITING COORDINATES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 194000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 194040 -117.742 12.1969 45.6239 -15.0978 242.773 -228.131 36.1513 -67.4401 79.5874 GPRESSURE: 194040 -72.7678 -18.4511 67.4447 36.3001 266.428 -196.977 75.1589 34.3728 117.83 PRESSAVG: 194040 -61.6274 130.437 69.6286 126.14 10.4102 -168.753 69.0072 4.47814 0.946368 GPRESSAVG: 194040 -61.1328 147.415 76.0888 120.034 12.0308 -157.318 70.4602 -5.57228 -0.255675 TIMING: 194040 CPU: 589.432, 0.00777242/step Wall: 589.432, 0.00777242/step, 0.66057 hours remaining, 205.445312 MB of memory in use. ENERGY: 194040 722.3606 2118.6073 1940.1381 123.0779 -206188.4430 17922.6819 116.0698 0.0000 34153.8042 -149091.7031 298.2737 -183245.5073 -148996.4546 298.1958 68.2062 103.8300 557296.3786 -16.7569 -16.4526 PRESSURE: 194080 -135.884 -85.7629 -70.0777 -53.3034 -393.427 -48.2897 -125.917 105.489 -20.6512 GPRESSURE: 194080 -116.083 -21.0019 36.7083 -99.2424 -383.129 -47.9705 -144.13 116.595 56.0823 PRESSAVG: 194080 -175.799 -63.1463 -17.2316 -61.3971 -57.8381 -95.305 -51.8382 69.3501 192.785 GPRESSAVG: 194080 -177.962 -67.8357 -14.696 -60.3447 -58.9252 -108.742 -54.0551 80.1695 197.045 TIMING: 194080 CPU: 589.548, 0.00289276/step Wall: 589.548, 0.00289276/step, 0.24582 hours remaining, 205.445312 MB of memory in use. ENERGY: 194080 732.8683 2057.2112 1974.1539 102.4377 -205983.8327 17707.6876 117.3896 0.0000 34233.8956 -149058.1888 298.9731 -183292.0844 -148963.4486 298.0971 -183.3205 -147.7096 558321.8516 -13.6172 -13.2808 PRESSURE: 194120 9.25815 -98.0302 227.451 -93.6804 179.066 4.30908 210.462 49.9216 -287.144 GPRESSURE: 194120 16.2209 -71.2749 131.182 -148.502 216.351 -64.0584 217.358 123.567 -228.633 PRESSAVG: 194120 64.4827 -57.577 83.2736 -30.7154 79.5746 -85.1104 41.3703 -6.07151 -154.538 GPRESSAVG: 194120 63.87 -65.4229 70.9834 -27.432 83.2544 -79.5754 37.4495 -0.0631815 -157.53 TIMING: 194120 CPU: 589.664, 0.0029/step Wall: 589.664, 0.0029/step, 0.246403 hours remaining, 205.445312 MB of memory in use. ENERGY: 194120 732.9484 2070.8767 1973.1747 113.2044 -206291.5114 18007.4997 116.4813 0.0000 34190.7445 -149086.5816 298.5963 -183277.3261 -148994.9885 298.6821 -32.9400 1.3133 558069.5245 -3.4936 -3.4685 PRESSURE: 194160 219.628 -68.8452 -163.771 -99.031 39.9322 222.971 -62.5169 309.288 62.7721 GPRESSURE: 194160 249.858 -21.6768 -156.023 -189.653 16.7843 127.419 -119.732 375.89 149.022 PRESSAVG: 194160 106.093 22.2737 10.717 3.53557 25.4373 134.753 57.5264 218.652 -80.2264 GPRESSAVG: 194160 107.874 42.126 14.3661 -9.00901 21.5768 136.906 66.7503 221.778 -78.2495 TIMING: 194160 CPU: 589.78, 0.002904/step Wall: 589.78, 0.002904/step, 0.246711 hours remaining, 205.445312 MB of memory in use. ENERGY: 194160 707.4958 2040.5653 1998.4594 116.0392 -206419.7254 18048.9550 116.0522 0.0000 34287.2671 -149104.8915 299.4392 -183392.1586 -149012.0340 299.6778 107.4440 138.5547 557056.1373 17.1014 17.0670 PRESSURE: 194200 202.103 -178.905 -100.446 -208.841 39.3644 163.069 11.2274 218.632 -115.957 GPRESSURE: 194200 255.122 -154.859 -14.6452 -212.583 82.2576 80.4673 6.40277 205.409 -101.546 PRESSAVG: 194200 97.8688 -76.5002 -75.0343 -113.055 5.44519 80.8418 44.5935 150.796 -162.295 GPRESSAVG: 194200 102.8 -83.114 -70.1644 -108.517 5.62881 93.8784 42.4574 136.394 -166.286 TIMING: 194200 CPU: 589.896, 0.0029149/step Wall: 589.896, 0.0029149/step, 0.247605 hours remaining, 205.445312 MB of memory in use. ENERGY: 194200 720.3996 2062.5708 1962.6006 102.7441 -206508.3500 18031.4621 113.9947 0.0000 34386.6664 -149127.9117 300.3073 -183514.5781 -149030.3022 299.0254 41.8365 78.6111 556639.5758 -19.6604 -19.2857 PRESSURE: 194240 117.664 -56.8958 -94.8576 -64.6408 295.087 78.6024 -20.7689 65.2456 170.004 GPRESSURE: 194240 164.888 -32.4397 -88.2955 -38.9186 301.783 -35.3036 -34.9242 105.467 209.831 PRESSAVG: 194240 45.6273 -115.725 -40.0481 -132.006 112.823 126.387 48.4736 145.088 -259.103 GPRESSAVG: 194240 36.561 -122.768 -52.1984 -125.549 117.496 112.432 56.7322 143.941 -254.924 TIMING: 194240 CPU: 590.012, 0.00289702/step Wall: 590.012, 0.00289702/step, 0.246053 hours remaining, 205.445312 MB of memory in use. ENERGY: 194240 687.8275 2025.6637 1972.4531 123.7053 -206550.5979 18176.2654 107.5601 0.0000 34300.3382 -149156.7845 299.5534 -183457.1227 -149055.3617 298.7729 194.2515 225.5006 556418.6641 -33.5507 -33.6222 PRESSURE: 194280 -181.916 -216.933 12.5118 -239.384 39.547 -157.205 51.4087 -182.698 346.478 GPRESSURE: 194280 -105.179 -108.475 41.05 -301.862 81.4803 -206.516 86.6377 -126.266 323.95 PRESSAVG: 194280 -29.8901 -130.435 -80.6373 -148.096 240.294 -122.573 -10.4399 -149.803 -107.555 GPRESSAVG: 194280 -25.4074 -130.592 -76.6707 -153.043 238.244 -124.008 -11.547 -142.612 -109.038 TIMING: 194280 CPU: 590.129, 0.00290525/step Wall: 590.129, 0.00290525/step, 0.24672 hours remaining, 205.445312 MB of memory in use. ENERGY: 194280 730.4378 2072.4646 1968.0587 103.6923 -206157.9076 17992.3364 102.3826 0.0000 33995.2559 -149193.2793 296.8890 -183188.5352 -149098.7942 298.4245 68.0363 100.0838 556096.2225 34.2830 34.5995 PRESSURE: 194320 95.8808 60.577 -67.7154 -10.7142 -64.3298 -49.3834 -84.5411 -57.7676 -182.037 GPRESSURE: 194320 90.7563 61.9891 -77.5201 -35.2906 -18.4415 -42.3 -38.0562 -80.1559 -115.287 PRESSAVG: 194320 -94.0473 -34.8891 51.63 -80.3121 0.460099 60.4042 51.8979 36.4089 39.3814 GPRESSAVG: 194320 -92.713 -32.8661 60.773 -84.2315 -4.28209 63.4768 35.614 32.8882 42.5674 TIMING: 194320 CPU: 590.245, 0.00290724/step Wall: 590.245, 0.00290724/step, 0.246857 hours remaining, 205.445312 MB of memory in use. ENERGY: 194320 710.5233 2086.5060 1964.0717 113.0254 -205961.6278 17667.1110 112.0590 0.0000 34110.2802 -149198.0511 297.8936 -183308.3314 -149100.8400 298.2302 -50.1620 -14.3241 557095.6655 -18.0686 -18.1426 PRESSURE: 194360 -164.121 -43.813 -142.574 -67.3638 -71.9423 -134.209 -149.394 -134.198 263.705 GPRESSURE: 194360 -125.778 -9.94986 -121.855 -77.1663 1.36284 -140.994 -251.961 -114.389 268.811 PRESSAVG: 194360 110.46 26.2403 -18.4425 -29.2887 -56.7544 -94.3219 -39.5212 -86.9515 -39.4803 GPRESSAVG: 194360 109.789 31.1802 -21.5508 -28.067 -54.3139 -85.1532 -28.7495 -93.2349 -41.9596 TIMING: 194360 CPU: 590.361, 0.0028965/step Wall: 590.361, 0.0028965/step, 0.245912 hours remaining, 205.445312 MB of memory in use. ENERGY: 194360 734.4477 2075.6503 1992.5017 117.2335 -206169.9462 17727.7225 116.6681 0.0000 34299.9331 -149105.7894 299.5498 -183405.7225 -149013.1751 299.2686 9.2140 48.1319 556131.8066 4.7419 4.5053 PRESSURE: 194400 -62.5606 16.4447 -175.162 10.4799 -52.9635 -149.637 -137.587 -196.074 185.162 GPRESSURE: 194400 -95.4296 -46.782 -216.084 -31.0804 -4.71182 -64.4517 -96.1033 -222.799 271.372 PRESSAVG: 194400 -139.71 -77.151 -168.126 -91.0158 56.3959 -174.888 -146.305 -196.378 186.792 GPRESSAVG: 194400 -148.615 -85.1809 -174.187 -90.09 64.0569 -177.864 -153.263 -192.712 188.237 TIMING: 194400 CPU: 590.478, 0.00293438/step Wall: 590.478, 0.00293438/step, 0.249096 hours remaining, 205.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 194400 741.9396 2057.9857 1947.2160 120.2440 -206213.0209 17773.5668 112.3466 0.0000 34300.7583 -149158.9640 299.5571 -183459.7222 -149073.4419 298.5906 23.2127 57.0769 556392.0317 34.4925 34.5597 PRESSURE: 194440 34.3201 -32.8458 -195.314 -34.8664 -112.957 -31.6034 -185.68 -55.9684 172.401 GPRESSURE: 194440 103.515 -41.7837 -161.604 -50.2826 -107.716 23.3658 -181.347 -127.534 183.932 PRESSAVG: 194440 -106.422 -29.7299 -73.012 -25.6506 -82.834 -129.065 -54.3895 -161.094 100.268 GPRESSAVG: 194440 -93.963 -33.9367 -67.6684 -23.1735 -91.6609 -133.244 -45.6297 -159.048 96.1601 TIMING: 194440 CPU: 590.595, 0.00293136/step Wall: 590.595, 0.00293136/step, 0.248807 hours remaining, 205.445312 MB of memory in use. ENERGY: 194440 690.7876 2172.4705 1961.3119 109.8990 -205850.1412 17719.0466 112.6081 0.0000 33958.8946 -149125.1229 296.5715 -183084.0174 -149037.1229 298.1312 31.2547 59.9103 557677.1732 -29.6626 -29.8213 PRESSURE: 194480 38.1755 23.7163 189.417 -6.9305 203.637 29.3731 123.688 27.9129 1.27087 GPRESSURE: 194480 28.3287 5.37063 151.471 15.5376 234.948 -4.80573 116.133 44.6131 83.3087 PRESSAVG: 194480 -67.0612 44.8197 21.7251 27.796 23.7498 -28.2077 1.04984 -42.2587 113.657 GPRESSAVG: 194480 -70.4666 51.4457 3.45684 16.4337 22.5223 -35.2176 4.15168 -29.788 119.585 TIMING: 194480 CPU: 590.713, 0.00294465/step Wall: 590.713, 0.00294465/step, 0.249903 hours remaining, 205.445312 MB of memory in use. ENERGY: 194480 699.4563 2114.4064 2011.2566 109.6935 -206437.0005 17975.8324 113.3917 0.0000 34292.6051 -149120.3584 299.4858 -183412.9635 -149020.5509 299.4202 81.0278 115.5284 557037.0097 23.4484 23.8802 PRESSURE: 194520 -93.4109 83.4132 122.882 49.7525 180.994 -141.18 67.9385 -138.581 -94.3639 GPRESSURE: 194520 -60.3454 95.5021 183.364 113.612 215.33 -166.275 53.0442 -160.377 -53.9345 PRESSAVG: 194520 -80.3194 9.80312 147.122 -29.9254 113.346 10.1669 76.8197 -0.559822 17.466 GPRESSAVG: 194520 -86.1401 7.01778 165.609 -15.1084 119.473 20.3289 69.5925 -11.7526 15.617 TIMING: 194520 CPU: 590.829, 0.00290592/step Wall: 590.829, 0.00290592/step, 0.246584 hours remaining, 205.445312 MB of memory in use. ENERGY: 194520 728.8592 2057.1157 1980.9949 117.1877 -206366.5838 17862.6878 118.1076 0.0000 34346.5920 -149155.0390 299.9573 -183501.6310 -149050.9171 299.6250 -2.2604 33.6832 557046.8702 16.8309 16.3167 PRESSURE: 194560 91.9584 26.7513 32.2469 0.402541 -95.5353 -3.8162 35.969 79.9578 148.002 GPRESSURE: 194560 146.512 10.3792 47.3995 63.553 -98.812 -48.7462 52.0945 88.023 215.026 PRESSAVG: 194560 -55.6947 58.2077 109.542 27.4468 16.4412 -111.752 72.9797 -67.3151 71.7597 GPRESSAVG: 194560 -54.3357 45.1672 102.587 31.4428 16.8964 -118.358 67.6397 -63.0466 69.4873 TIMING: 194560 CPU: 590.946, 0.00290856/step Wall: 590.946, 0.00290856/step, 0.246775 hours remaining, 205.445312 MB of memory in use. ENERGY: 194560 751.7350 2057.4213 1968.5547 110.0599 -206296.0607 17865.8137 116.4572 0.0000 34290.2463 -149135.7727 299.4652 -183426.0189 -149038.2111 299.2628 48.1419 87.5755 556346.7802 10.8354 10.6827 PRESSURE: 194600 -48.1085 -159.799 64.0854 -140.735 15.8613 -300.986 156.388 -159.114 -108.495 GPRESSURE: 194600 -14.1751 -103.314 67.3596 -194.269 46.3402 -258.743 126.768 -105.745 -70.2187 PRESSAVG: 194600 -97.2069 -145.243 3.97665 -143.774 -55.0925 -143.063 51.0205 -22.7965 46.2019 GPRESSAVG: 194600 -93.4118 -126.27 0.674065 -150.073 -55.8727 -146.288 61.3359 -24.7293 42.6229 TIMING: 194600 CPU: 591.063, 0.00292638/step Wall: 591.063, 0.00292638/step, 0.248254 hours remaining, 205.445312 MB of memory in use. ENERGY: 194600 761.7356 2065.9905 1981.6224 117.6968 -206293.4781 17792.6576 114.2024 0.0000 34241.4718 -149218.1010 299.0393 -183459.5728 -149122.3344 298.5427 -46.9142 -12.6845 556434.1263 -35.3658 -35.5539 PRESSURE: 194640 147.622 -151.631 -4.2855 -86.7144 -90.0438 -137.776 114.365 -64.9925 -139.827 GPRESSURE: 194640 145.294 -129.848 -5.40045 -111.167 -1.40268 -138.9 119.42 -53.7813 -128.464 PRESSAVG: 194640 128.649 13.0401 -52.3456 43.8312 -74.545 -148.137 54.7747 -32.5086 -138.611 GPRESSAVG: 194640 121.013 12.3027 -51.4587 34.3763 -72.4209 -141.809 50.9226 -31.4626 -134.788 TIMING: 194640 CPU: 591.181, 0.00294643/step Wall: 591.181, 0.00294643/step, 0.249923 hours remaining, 205.445312 MB of memory in use. ENERGY: 194640 736.9503 2088.6158 1993.3681 106.4350 -206212.9510 17689.9890 107.9583 0.0000 34291.0656 -149198.5691 299.4724 -183489.6347 -149104.4203 299.1512 -27.4162 5.1423 556159.2337 -28.1692 -28.7319 PRESSURE: 194680 -166.92 -154.157 -66.5607 -14.1874 -159.741 -176.282 27.3095 -189.182 -184.137 GPRESSURE: 194680 -112.028 -123.094 -90.6688 -71.4812 -159.698 -86.1079 137.234 -305.785 -141.813 PRESSAVG: 194680 89.7565 -101.235 -61.2592 13.0816 63.7871 -111.731 50.626 -89.5071 24.9298 GPRESSAVG: 194680 95.8925 -100.197 -60.9458 18.6432 56.8544 -108.144 52.5811 -100.432 25.662 TIMING: 194680 CPU: 591.298, 0.00293886/step Wall: 591.298, 0.00293886/step, 0.249248 hours remaining, 205.445312 MB of memory in use. ENERGY: 194680 712.4065 2152.7381 1975.0355 110.6141 -205863.1012 17528.7936 111.7802 0.0000 34176.1367 -149095.5965 298.4687 -183271.7332 -149002.7408 299.8798 -170.2658 -137.8466 556736.2252 59.4911 59.4696 PRESSURE: 194720 26.2537 -70.6807 -118.927 54.6561 77.6828 -161.565 -24.4576 -175.502 -245.479 GPRESSURE: 194720 71.5945 -117.345 -165.199 54.0957 107.782 -100.736 -54.3964 -134.599 -220.226 PRESSAVG: 194720 82.1848 -86.0715 -130.015 42.5798 11.4772 -59.5644 -35.3732 -70.4939 -125.059 GPRESSAVG: 194720 80.3464 -85.3625 -128.009 42.3956 14.6904 -69.1421 -25.9176 -56.2321 -125.645 TIMING: 194720 CPU: 591.415, 0.00291495/step Wall: 591.415, 0.00291494/step, 0.247187 hours remaining, 205.445312 MB of memory in use. ENERGY: 194720 777.5205 2095.8894 1977.7543 115.3420 -206242.9250 17880.2063 112.2816 0.0000 34230.3759 -149053.5550 298.9424 -183283.9309 -148960.6131 298.9416 -47.1810 -13.6165 556502.4390 -10.4657 -10.2026 PRESSURE: 194760 -155.996 -62.0606 8.00552 -8.00572 213.182 -152.561 58.4877 -170.381 60.1946 GPRESSURE: 194760 -127.678 -73.2525 -63.8776 -7.9731 266.728 -73.1311 136.645 -132.332 88.0862 PRESSAVG: 194760 89.6463 15.348 -54.9639 106.132 25.5433 -5.96457 28.7446 -23.9504 -10.2596 GPRESSAVG: 194760 90.7792 13.7334 -55.9636 107.26 25.582 -1.77706 21.1501 -26.9203 -10.1076 TIMING: 194760 CPU: 591.531, 0.00290147/step Wall: 591.531, 0.00290147/step, 0.246013 hours remaining, 205.445312 MB of memory in use. ENERGY: 194760 710.1006 2128.8967 1980.4042 114.1728 -206098.3307 17863.2433 108.8241 0.0000 34160.6450 -149032.0441 298.3334 -183192.6891 -148944.0104 298.6965 39.1267 75.7121 556331.1714 34.9767 35.4179 PRESSURE: 194800 -119.544 13.9804 219.337 17.3702 22.8911 211.802 209.707 106.38 -60.2591 GPRESSURE: 194800 2.48002 44.7854 214.537 -6.12787 -18.0395 101.331 246.253 106.813 -55.8417 PRESSAVG: 194800 -14.3667 43.0208 63.7961 70.9374 -2.72277 37.4647 79.6 -27.1381 38.2886 GPRESSAVG: 194800 -22.0892 36.4066 56.7878 74.3754 1.00114 39.6426 74.3459 -37.6612 41.5443 TIMING: 194800 CPU: 591.648, 0.00292771/step Wall: 591.648, 0.00292771/step, 0.248204 hours remaining, 205.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 194800 713.7819 2100.0475 1970.5754 125.5932 -205936.1108 17578.9470 105.2343 0.0000 34274.5190 -149067.4125 299.3279 -183341.9316 -148973.0709 299.0707 -52.3039 -23.8004 555799.1445 7.0664 6.8187 PRESSURE: 194840 270.98 9.54652 115.177 -54.9923 215.465 199.033 43.286 135.266 158.467 GPRESSURE: 194840 348.58 75.6305 183.147 -96.7295 197.46 143.156 33.4958 195.474 206.184 PRESSAVG: 194840 56.3895 -29.2865 51.7158 -66.0256 -116.586 116.753 22.7026 17.8535 -23.3478 GPRESSAVG: 194840 59.9084 -21.8044 60.888 -73.9198 -120.337 115.881 20.5114 23.7145 -24.5397 TIMING: 194840 CPU: 591.765, 0.00292357/step Wall: 591.765, 0.00292357/step, 0.247821 hours remaining, 205.445312 MB of memory in use. ENERGY: 194840 732.9388 2098.6918 1960.6244 101.9766 -206275.3081 17832.2671 117.0702 0.0000 34376.3419 -149055.3973 300.2171 -183431.7392 -148953.5815 299.8847 214.9709 250.7413 555572.6896 -27.8481 -28.3227 PRESSURE: 194880 -60.5024 -26.3961 177.405 -110.297 -256.403 -162.687 35.4527 -63.3416 30.6199 GPRESSURE: 194880 -38.509 40.721 191.989 -173.855 -206.077 -274.273 36.0456 3.60454 64.8098 PRESSAVG: 194880 33.0313 51.7412 101.801 -32.8048 -35.4676 40.877 -8.31027 49.5471 75.0084 GPRESSAVG: 194880 35.5376 54.1675 99.9415 -33.2979 -34.9035 40.147 -7.58985 43.2555 73.2903 TIMING: 194880 CPU: 591.881, 0.00291381/step Wall: 591.881, 0.00291381/step, 0.246962 hours remaining, 205.445312 MB of memory in use. ENERGY: 194880 728.7422 2142.2035 1997.9386 106.2420 -206262.7501 17707.6888 115.3755 0.0000 34344.7572 -149119.8024 299.9413 -183464.5596 -149023.8086 299.5139 -95.4284 -59.9254 556167.9700 24.1907 24.6415 PRESSURE: 194920 -71.2376 70.1797 20.8315 112.928 90.6941 -224.668 -75.8014 22.396 122.172 GPRESSURE: 194920 51.5715 108.55 3.31402 65.5859 130.415 -237.722 -131.655 25.3942 40.6232 PRESSAVG: 194920 -4.66175 32.1683 66.4247 5.55162 -137.886 -211.121 -66.3937 -17.8088 44.4362 GPRESSAVG: 194920 -3.74396 28.8562 60.4443 8.2007 -135.433 -203.323 -67.0956 -8.95301 42.0003 TIMING: 194920 CPU: 591.999, 0.00293612/step Wall: 591.999, 0.00293612/step, 0.24882 hours remaining, 205.445312 MB of memory in use. ENERGY: 194920 696.9810 2110.5093 1994.3306 120.2825 -206131.8987 17691.3660 110.4920 0.0000 34285.5144 -149122.4230 299.4239 -183407.9374 -149025.8911 298.6491 47.2094 74.2032 556194.2975 -32.7039 -32.3923 PRESSURE: 194960 377.875 -53.6345 73.299 116.591 106.953 -38.2889 91.1926 152.961 41.7321 GPRESSURE: 194960 393.647 -108.861 60.9835 139.767 140.746 -84.4573 -12.4839 255.536 94.2303 PRESSAVG: 194960 100.276 5.33156 23.7656 115.232 121.289 -105.78 -31.0286 131.015 -96.1739 GPRESSAVG: 194960 98.0223 4.7918 30.71 118.165 121.345 -108.173 -21.5059 136.29 -93.3969 TIMING: 194960 CPU: 592.116, 0.00292664/step Wall: 592.116, 0.00292664/step, 0.247984 hours remaining, 205.445312 MB of memory in use. ENERGY: 194960 732.1801 2121.5451 1972.5001 126.3629 -206656.3637 18107.6206 115.6191 0.0000 34335.1635 -149145.3722 299.8575 -183480.5358 -149045.0629 299.0588 175.5199 209.5412 554815.6086 41.7970 41.9902 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 195000 -151.841 -100.254 -229.067 45.6946 81.4453 -87.452 -102.122 -13.3609 -25.8797 GPRESSURE: 195000 -68.0415 -2.06226 -109.824 1.64845 60.5322 -109.235 -175.553 42.2652 3.42907 PRESSAVG: 195000 -13.9147 -139.31 -101.899 28.776 70.4506 17.0001 -34.2416 134.937 -44.2234 GPRESSAVG: 195000 -14.9134 -142.398 -95.8653 29.5419 65.1608 7.37412 -41.0991 135.013 -37.7858 TIMING: 195000 CPU: 592.433, 0.00792631/step Wall: 592.433, 0.00792631/step, 0.671535 hours remaining, 205.445312 MB of memory in use. ENERGY: 195000 734.8715 2074.5898 1990.7562 96.7793 -206224.3007 17805.8806 113.8814 0.0000 34346.1757 -149061.3662 299.9537 -183407.5419 -148962.1358 300.0913 -32.0919 -1.3601 556092.4788 4.1042 4.1539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 PRESSURE: 195040 32.8417 -52.8939 -89.6091 77.7187 67.1625 173.004 83.6876 158.107 -450.79 GPRESSURE: 195040 36.9903 -55.2288 -61.1832 25.0864 56.3228 279.123 -30.892 114.835 -355.304 PRESSAVG: 195040 1.03788 -73.7677 -213.836 64.7172 53.8368 32.8135 -42.9416 69.6443 -143.093 GPRESSAVG: 195040 2.75422 -70.9661 -218.527 63.2372 60.3 29.6148 -39.8662 71.0696 -150.525 TIMING: 195040 CPU: 592.64, 0.00518266/step Wall: 592.64, 0.00518266/step, 0.439029 hours remaining, 205.445312 MB of memory in use. ENERGY: 195040 736.6492 2120.0923 1977.9959 131.4560 -206374.3685 17916.5782 116.6657 0.0000 34372.0890 -149002.8422 300.1800 -183374.9312 -148910.4551 299.9767 -116.9287 -87.3303 556196.4631 -29.4060 -29.1570 PRESSURE: 195080 165.49 -4.38699 -15.6207 73.986 49.8186 39.8158 122.684 -9.6229 164.001 GPRESSURE: 195080 229.566 -57.6042 -47.5186 53.5762 81.2293 -15.153 150.126 14.7035 167.998 PRESSAVG: 195080 44.1785 -62.6989 -199.496 46.9572 62.2882 -1.66499 -48.9292 -34.878 -140.179 GPRESSAVG: 195080 47.2661 -59.4312 -198.314 43.7652 61.8735 0.542144 -50.9361 -41.0813 -142.66 TIMING: 195080 CPU: 592.756, 0.00290187/step Wall: 592.756, 0.00290187/step, 0.245788 hours remaining, 205.445312 MB of memory in use. ENERGY: 195080 716.7945 2030.9413 1993.6093 105.6143 -206218.8064 17865.2125 105.5094 0.0000 34437.0965 -148964.0287 300.7477 -183401.1252 -148871.6738 299.3348 126.4365 159.5980 555913.3651 -11.2374 -11.1736 PRESSURE: 195120 -43.8322 -164.726 -91.6989 -140.838 -96.9197 180.37 -86.0229 77.8544 130.166 GPRESSURE: 195120 51.2739 -160.146 39.8427 -123.426 -87.7172 223.661 -173.316 107.206 125.913 PRESSAVG: 195120 37.3236 -124.724 -2.04983 -87.4786 36.0442 -9.49899 78.1055 -92.8328 -27.3239 GPRESSAVG: 195120 37.0762 -129.567 4.12107 -86.897 37.1765 1.37558 78.3032 -88.5462 -29.2241 TIMING: 195120 CPU: 592.872, 0.00289701/step Wall: 592.872, 0.00289701/step, 0.245345 hours remaining, 205.445312 MB of memory in use. ENERGY: 195120 745.7063 2032.1055 1999.1299 112.0410 -206055.3530 17716.2308 104.9672 0.0000 34297.7579 -149047.4145 299.5308 -183345.1724 -148961.0043 299.2088 -3.5285 29.8232 556155.8202 15.3480 15.0095 PRESSURE: 195160 -34.9539 -36.0339 1.18909 5.811 -83.37 -61.5296 13.3512 -114.015 -149.084 GPRESSURE: 195160 -14.9986 35.8828 2.48237 44.5406 -78.5182 13.2873 22.5872 -151.336 -55.146 PRESSAVG: 195160 -71.427 -30.3559 -50.363 3.8278 -86.9625 48.6661 -55.6527 -35.6807 118.159 GPRESSAVG: 195160 -74.7466 -28.9771 -53.6498 16.9688 -85.8927 35.6103 -54.5724 -38.0031 120.374 TIMING: 195160 CPU: 592.99, 0.00293947/step Wall: 592.99, 0.00293947/step, 0.248908 hours remaining, 205.445312 MB of memory in use. ENERGY: 195160 737.7302 2070.1836 2005.3378 119.6906 -206160.9336 17659.4231 120.2940 0.0000 34311.2302 -149137.0441 299.6485 -183448.2743 -149050.9289 299.0867 -89.1361 -49.5543 556427.1949 -13.4103 -13.4218 PRESSURE: 195200 33.6898 20.4562 -24.8672 11.7089 187.771 -35.1526 -58.8329 -165.857 170.721 GPRESSURE: 195200 80.5929 16.8992 -29.7719 -67.9908 218.966 -18.6852 -64.8484 -180.187 189.022 PRESSAVG: 195200 -77.5916 -41.3411 -83.4326 -25.4765 60.0636 57.9263 -85.9389 -32.3428 9.33287 GPRESSAVG: 195200 -76.7462 -42.528 -100.783 -35.1181 55.7925 62.6317 -76.3358 -28.2996 11.2575 TIMING: 195200 CPU: 593.108, 0.00294732/step Wall: 593.108, 0.00294732/step, 0.24954 hours remaining, 205.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 195200 697.6013 2029.0954 1990.2662 109.7890 -206388.1726 17857.3843 119.6158 0.0000 34376.2258 -149208.1948 300.2161 -183584.4206 -149105.1923 298.8085 130.7271 162.8605 555653.6315 -2.7317 -3.2321 PRESSURE: 195240 4.6131 7.52585 92.5948 -45.5845 -79.494 22.8257 102.848 -55.7677 -125.547 GPRESSURE: 195240 3.39037 76.0676 -42.4323 -29.1777 -70.2759 51.6361 149.397 7.17081 -29.46 PRESSAVG: 195240 3.22944 -38.7451 15.2219 -66.0948 1.44926 75.0803 -1.92916 -35.2886 58.5609 GPRESSAVG: 195240 2.00255 -37.5047 27.7872 -59.6808 3.02607 69.1468 -18.8357 -37.2485 57.3766 TIMING: 195240 CPU: 593.225, 0.00292486/step Wall: 593.225, 0.00292485/step, 0.247605 hours remaining, 205.445312 MB of memory in use. ENERGY: 195240 751.4539 2084.3076 1982.0208 113.4482 -206687.7579 17969.2316 118.9296 0.0000 34376.7085 -149291.6577 300.2203 -183668.3662 -149196.0123 299.4945 -66.8091 -32.1152 555224.5461 21.0799 20.8018 PRESSURE: 195280 -83.157 186.751 130.477 56.1082 -52.298 45.1759 96.1547 -22.6724 -54.8735 GPRESSURE: 195280 0.894063 186.587 153.314 94.905 -62.1807 -19.2204 117.933 -83.4802 -45.4175 PRESSAVG: 195280 50.7418 234.409 -7.39366 132.081 -68.7165 14.0359 -9.29547 -58.5839 27.2612 GPRESSAVG: 195280 51.2447 226.822 -6.49006 135.866 -69.7438 19.152 -7.01458 -54.4371 27.4567 TIMING: 195280 CPU: 593.341, 0.00290171/step Wall: 593.341, 0.00290171/step, 0.245614 hours remaining, 205.445312 MB of memory in use. ENERGY: 195280 692.1518 2085.7637 2012.6856 102.7173 -206096.7053 17720.1366 117.7316 0.0000 34084.7014 -149280.8174 297.6702 -183365.5188 -149187.6696 299.0156 -63.4428 -35.5680 556366.2778 3.0955 2.9859 PRESSURE: 195320 -40.4074 49.7571 38.6992 -81.4228 -32.2715 75.7852 -10.0488 18.5022 -363.239 GPRESSURE: 195320 -75.9979 84.0198 52.6568 -117.061 49.0295 126.526 -28.1953 -62.9257 -319.703 PRESSAVG: 195320 -16.3764 56.5561 89.0786 -71.0397 -10.8917 -25.759 28.4946 -78.8116 -18.2179 GPRESSAVG: 195320 -14.5902 73.0222 80.906 -90.087 -11.0031 -16.2078 33.8552 -88.9598 -21.2153 TIMING: 195320 CPU: 593.458, 0.0029255/step Wall: 593.458, 0.0029255/step, 0.247595 hours remaining, 205.445312 MB of memory in use. ENERGY: 195320 755.9114 2055.7392 1998.9717 127.2788 -206329.9009 17857.3332 107.0031 0.0000 34150.0005 -149277.6631 298.2404 -183427.6636 -149189.0605 298.3626 -145.3061 -115.5570 556783.1111 -15.1620 -15.6029 PRESSURE: 195360 66.8814 100.004 87.8265 -8.37061 -19.1017 164.043 37.1327 100.294 175.119 GPRESSURE: 195360 152.957 176.771 98.4126 21.9197 9.58807 170.778 65.5824 123.343 154.607 PRESSAVG: 195360 65.6374 193.987 75.405 64.646 153.125 29.8708 21.7351 -37.5612 -114.497 GPRESSAVG: 195360 60.6624 184.363 83.3287 60.4646 158.141 25.2946 23.1937 -43.6566 -115.623 TIMING: 195360 CPU: 593.574, 0.00290428/step Wall: 593.574, 0.00290428/step, 0.245767 hours remaining, 205.445312 MB of memory in use. ENERGY: 195360 749.4529 2069.5695 1956.3960 128.6409 -206451.7401 18047.2494 111.8630 0.0000 34133.4470 -149255.1215 298.0959 -183388.5685 -149164.9103 298.4152 74.2997 105.7173 556700.0190 34.7552 34.3934 PRESSURE: 195400 130.999 127.133 127.644 94.7075 -85.8788 35.6815 126.177 -35.4285 25.6905 GPRESSURE: 195400 141.099 88.6233 93.4177 147.031 -39.832 59.5595 118.246 -25.6543 64.16 PRESSAVG: 195400 77.0514 94.7257 7.24956 21.0792 -5.17995 121.693 -18.2957 52.3488 -103.985 GPRESSAVG: 195400 82.0774 91.1341 7.92843 34.0735 -14.6522 119.389 -11.6465 67.441 -98.3033 TIMING: 195400 CPU: 593.691, 0.00292984/step Wall: 593.691, 0.00292984/step, 0.247897 hours remaining, 205.445312 MB of memory in use. ENERGY: 195400 752.6369 2143.7449 2000.9752 117.1491 -206138.7518 17757.8434 120.2057 0.0000 34047.1285 -149199.0680 297.3420 -183246.1965 -149106.7999 297.8837 23.6035 55.1425 556391.9837 -10.7045 -10.2927 PRESSURE: 195440 94.8423 19.2578 -56.9444 75.5862 172.591 191.846 -11.4644 147.369 -45.7719 GPRESSURE: 195440 141.836 -48.7321 -79.8753 88.4081 205.037 214.028 -36.8716 69.5541 -17.8058 PRESSAVG: 195440 -40.7294 93.4963 41.0518 116.76 50.7775 93.8988 57.8395 13.9624 -50.3174 GPRESSAVG: 195440 -42.1989 93.9275 39.8043 110.696 56.2289 92.8835 58.5838 1.94911 -54.0941 TIMING: 195440 CPU: 593.807, 0.00289948/step Wall: 593.807, 0.00289948/step, 0.245296 hours remaining, 205.445312 MB of memory in use. ENERGY: 195440 700.9991 2128.1087 1992.4954 116.5565 -206107.9143 17909.3058 121.0368 0.0000 33962.7680 -149176.6440 296.6053 -183139.4121 -149075.7736 297.4288 73.8873 109.6891 556766.6854 -13.4231 -13.3547 PRESSURE: 195480 76.6263 -311.497 -182.634 -243.136 -195.684 45.994 -12.7679 64.472 -35.8105 GPRESSURE: 195480 59.8491 -252.46 -246.706 -179.623 -148.937 87.4762 3.56717 21.6239 35.7027 PRESSAVG: 195480 -44.151 -128.061 -118.682 -50.4625 -21.1724 60.6264 -0.450492 68.8357 -22.6242 GPRESSAVG: 195480 -47.5371 -130.966 -122.891 -43.4593 -19.1712 59.1385 -8.18434 86.2345 -20.4356 TIMING: 195480 CPU: 593.923, 0.00289429/step Wall: 593.923, 0.00289429/step, 0.244825 hours remaining, 205.445312 MB of memory in use. ENERGY: 195480 702.6694 2051.9821 1981.3041 134.0763 -206128.8179 17847.2396 111.8778 0.0000 34103.6737 -149195.9949 297.8359 -183299.6686 -149100.8627 297.4175 -51.6227 -17.7952 556987.9098 -29.3159 -29.0480 PRESSURE: 195520 178.264 4.89079 -120.096 7.19773 -21.7718 107.653 -36.2584 168.272 242.105 GPRESSURE: 195520 248.937 65.677 -190.672 -36.6271 44.1554 102.865 31.6717 93.2475 206.641 PRESSAVG: 195520 102.876 -73.3478 -71.6761 -42.5453 -117.63 30.0678 70.1703 54.3321 57.557 GPRESSAVG: 195520 109.13 -65.1294 -66.6829 -48.0003 -124.707 28.8171 72.5857 39.5151 59.2791 TIMING: 195520 CPU: 594.04, 0.00291699/step Wall: 594.04, 0.00291699/step, 0.246713 hours remaining, 205.445312 MB of memory in use. ENERGY: 195520 767.0699 2018.4751 1973.3185 114.5785 -206609.8757 18117.1439 109.8092 0.0000 34381.9146 -149127.5662 300.2658 -183509.4808 -149026.4608 299.0336 132.8658 166.5781 556402.3467 14.2676 14.5675 PRESSURE: 195560 -76.9449 72.0241 124.663 15.1411 -272.78 -237.961 144.824 -82.0434 -225.315 GPRESSURE: 195560 -61.4876 39.8191 103.552 25.6898 -257.211 -246.093 169.276 -113.47 -158.918 PRESSAVG: 195560 65.0979 55.7232 -126.281 23.5752 -92.3142 -144.65 -85.1396 -38.8614 27.7129 GPRESSAVG: 195560 62.2412 52.2755 -128.417 31.2526 -90.3633 -132.017 -87.0734 -40.5941 29.8993 TIMING: 195560 CPU: 594.156, 0.00290752/step Wall: 594.156, 0.00290752/step, 0.245879 hours remaining, 205.445312 MB of memory in use. ENERGY: 195560 752.4981 2016.0875 1983.9238 123.1533 -206165.5295 17668.4820 112.0431 0.0000 34340.8996 -149168.4419 299.9076 -183509.3416 -149070.5854 299.8773 -191.6799 -159.2056 557404.1571 0.1655 0.5924 PRESSURE: 195600 133.522 17.869 -3.71802 -41.4815 18.8433 -59.9342 -34.4221 124.032 -826.032 GPRESSURE: 195600 211.658 -58.2428 19.7993 2.658 26.7205 -83.5359 -43.2812 117.218 -819.647 PRESSAVG: 195600 80.3914 69.3349 36.0094 14.1973 -45.1297 -205.122 28.0295 -19.8206 -72.2854 GPRESSAVG: 195600 80.5567 65.4483 39.6246 17.6154 -43.6676 -215.324 26.3218 -10.7728 -73.3291 TIMING: 195600 CPU: 594.272, 0.00290601/step Wall: 594.272, 0.00290601/step, 0.24572 hours remaining, 205.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 195600 763.6641 2014.0643 1990.6093 112.2684 -206047.3167 17775.5728 120.4876 0.0000 34053.8654 -149216.7848 297.4009 -183270.6502 -149118.9256 299.2559 -224.5555 -193.7562 557069.7314 -12.3413 -12.1467 PRESSURE: 195640 109.467 90.8572 80.056 82.5059 -87.0719 -204.884 6.169 -32.5551 -505.068 GPRESSURE: 195640 114.352 53.632 103.897 80.7225 -42.5595 -142.266 16.9111 -54.9912 -457.769 PRESSAVG: 195640 226.95 74.0887 118.93 40.1943 49.6476 -238.701 62.944 -56.3246 -270.752 GPRESSAVG: 195640 230.513 86.5285 115.445 33.1499 46.3101 -238.399 67.4268 -59.4473 -271.955 TIMING: 195640 CPU: 594.389, 0.00292861/step Wall: 594.389, 0.00292861/step, 0.247598 hours remaining, 205.445312 MB of memory in use. ENERGY: 195640 735.3574 2045.9114 1967.2390 118.1802 -206194.3585 17837.9059 128.1915 0.0000 34181.5510 -149180.0221 298.5160 -183361.5731 -149084.2576 298.3020 -160.8908 -128.6589 557560.0591 1.9484 1.6228 PRESSURE: 195680 146.513 85.9682 112.505 99.096 -93.317 28.8148 130.515 48.9051 91.8957 GPRESSURE: 195680 227.949 110.383 49.572 83.2398 -87.7616 -26.79 125.187 31.0248 121.548 PRESSAVG: 195680 70.2488 9.72549 38.9168 11.036 33.6101 -94.6053 21.6272 13.5044 -21.5009 GPRESSAVG: 195680 66.4224 7.71734 45.7313 7.69252 38.8768 -84.059 13.0768 4.26577 -22.0447 TIMING: 195680 CPU: 594.505, 0.00289968/step Wall: 594.505, 0.00289968/step, 0.24512 hours remaining, 205.445312 MB of memory in use. ENERGY: 195680 719.3970 2039.4290 1982.2826 114.2030 -206299.8269 17915.6643 122.5848 0.0000 34254.2633 -149152.0029 299.1510 -183406.2662 -149049.3981 299.0619 48.3638 87.2449 557383.5868 27.4527 27.7515 PRESSURE: 195720 90.0367 51.2776 -128.804 94.7343 -42.8885 40.1792 -79.1195 -4.08523 38.2479 GPRESSURE: 195720 135.005 105.197 -73.1514 132.792 -31.8055 62.5968 -82.5218 47.4419 88.609 PRESSAVG: 195720 47.264 -32.2961 -8.86504 1.30332 57.4465 0.827112 30.1422 -29.4418 -105.567 GPRESSAVG: 195720 41.4148 -33.3925 -19.3658 1.46702 60.5572 -10.8563 30.8549 -19.4634 -103.188 TIMING: 195720 CPU: 594.623, 0.00293661/step Wall: 594.623, 0.00293661/step, 0.248209 hours remaining, 205.445312 MB of memory in use. ENERGY: 195720 755.6127 2026.9795 1985.0069 110.0922 -206241.0299 17956.6508 116.1180 0.0000 34162.8880 -149127.6817 298.3530 -183290.5697 -149035.8208 298.1612 28.4654 63.9360 557456.0443 -0.2853 -0.4053 PRESSURE: 195760 -28.0273 -161.554 25.0887 -125.348 -309.382 -9.39044 27.0769 -150.466 16.5034 GPRESSURE: 195760 -7.40305 -178.373 35.0592 -196.907 -238.038 -40.7327 39.4842 -90.0495 34.9842 PRESSAVG: 195760 -118.168 62.2453 -60.7644 107.012 -77.8254 93.0999 -35.4405 -7.64764 38.2987 GPRESSAVG: 195760 -119.435 54.4235 -58.1923 112.529 -79.7876 86.7517 -34.423 -2.1709 41.6759 TIMING: 195760 CPU: 594.74, 0.00292709/step Wall: 594.74, 0.0029271/step, 0.247372 hours remaining, 205.445312 MB of memory in use. ENERGY: 195760 725.8114 2054.6156 1969.7422 118.9152 -206023.9106 17705.5045 114.3986 0.0000 34104.8069 -149230.1161 297.8458 -183334.9230 -149129.8462 297.8090 -106.9686 -70.1521 558099.3858 -52.5649 -52.5156 PRESSURE: 195800 145.699 -85.9221 6.54816 -91.0342 126.688 -117.009 -1.68456 -290.788 73.5538 GPRESSURE: 195800 213.896 -142.654 56.9547 -92.47 111.802 -124.942 7.96424 -283.158 124.011 PRESSAVG: 195800 73.6707 -27.4735 45.0462 -18.0241 -77.7208 10.278 44.621 -156.655 -24.6006 GPRESSAVG: 195800 77.0072 -20.6 43.6431 -23.854 -79.0584 18.1048 55.4014 -156.78 -27.0166 TIMING: 195800 CPU: 594.855, 0.00288157/step Wall: 594.855, 0.00288157/step, 0.243493 hours remaining, 205.445312 MB of memory in use. ENERGY: 195800 709.3207 2002.6930 1987.4631 112.3334 -206541.8904 17975.0131 108.7502 0.0000 34325.6504 -149320.6665 299.7744 -183646.3169 -149212.9430 298.1610 115.3136 149.9029 556911.6509 -9.5502 -9.6893 PRESSURE: 195840 -145.439 429.35 -3.01977 328.645 -50.1899 1.16694 12.7785 -99.631 -150.512 GPRESSURE: 195840 -110.629 420.032 -94.5362 329.442 0.919135 -56.7478 34.623 -154.793 -131.714 PRESSAVG: 195840 -58.5867 134.952 0.244526 96.8442 133.571 -27.3845 -4.17042 -170.628 6.64897 GPRESSAVG: 195840 -55.7036 135.88 10.0518 103.101 131.827 -32.3061 -15.5855 -178.382 5.53218 TIMING: 195840 CPU: 594.97, 0.00288636/step Wall: 594.97, 0.00288636/step, 0.243865 hours remaining, 205.445312 MB of memory in use. ENERGY: 195840 747.8026 2046.8890 1979.8991 117.9222 -206296.8798 17757.9815 113.1735 0.0000 34237.3156 -149295.8963 299.0030 -183533.2119 -149209.0435 298.5858 -115.3804 -80.4746 557666.3397 27.2110 27.2184 PRESSURE: 195880 153.922 46.7454 111.244 -91.8149 -90.5625 -80.6062 171.14 20.6648 -96.2574 GPRESSURE: 195880 151.484 46.7513 123.642 -83.2552 -52.9924 -105.612 163.46 -11.2344 -35.1946 PRESSAVG: 195880 -77.3535 268.17 35.8432 131.362 -24.7721 -48.6807 70.5226 -58.3198 43.6337 GPRESSAVG: 195880 -76.9595 268.702 30.3057 123.812 -27.415 -42.0195 83.8536 -61.7898 45.3155 TIMING: 195880 CPU: 595.088, 0.00293121/step Wall: 595.088, 0.00293121/step, 0.247622 hours remaining, 205.445312 MB of memory in use. ENERGY: 195880 733.4228 2037.2116 1972.2660 113.1185 -206259.2529 17894.0923 110.8925 0.0000 34174.5578 -149223.6914 298.4549 -183398.2492 -149131.0879 297.8671 -10.9661 21.0989 557398.4638 -19.4973 -19.6863 PRESSURE: 195920 -11.6528 135.669 -91.14 -10.4366 -7.924 -164.498 63.932 218.827 -246.244 GPRESSURE: 195920 -24.2094 69.3593 -95.1135 16.886 45.5882 -117.634 93.6831 195.362 -193.447 PRESSAVG: 195920 90.5569 -28.4909 67.2395 -165.147 7.83669 -195.238 183.969 54.3284 -42.1791 GPRESSAVG: 195920 90.8897 -28.6572 69.1179 -160.569 11.167 -206.788 186.384 69.65 -44.051 TIMING: 195920 CPU: 595.205, 0.00294044/step Wall: 595.205, 0.00294044/step, 0.248369 hours remaining, 205.445312 MB of memory in use. ENERGY: 195920 735.4442 2030.3569 1986.1455 121.3599 -206060.9386 17875.4964 118.8747 0.0000 34021.6009 -149171.6600 297.1191 -183193.2609 -149073.0156 298.6672 -88.6070 -57.3562 557750.9208 18.7382 19.3352 PRESSURE: 195960 -207.948 -3.85745 -153.09 -95.856 -111.947 -179.105 -19.1928 242.169 31.7823 GPRESSURE: 195960 -126.424 -23.3931 -82.3599 -38.767 -127.61 -168.468 8.78576 297.622 64.2479 PRESSAVG: 195960 -7.06723 137.999 -113.605 3.6151 -70.236 -217.756 51.6346 200.767 -62.5076 GPRESSAVG: 195960 -3.94102 138.969 -113.25 -0.599577 -74.2942 -212.119 48.0618 193.896 -62.0657 TIMING: 195960 CPU: 595.322, 0.00292161/step Wall: 595.322, 0.00292161/step, 0.246746 hours remaining, 205.445312 MB of memory in use. ENERGY: 195960 713.4960 2086.7103 1987.0003 110.6347 -205995.8114 17656.7284 121.6079 0.0000 34173.9289 -149145.7051 298.4494 -183319.6340 -149049.2843 298.6019 -96.0376 -63.2621 557209.8748 -46.6036 -46.7670 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 196000 WRITING COORDINATES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 196000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196000 -197.415 -49.8681 -61.999 -60.4845 -199.289 -210.33 -66.5978 46.8216 3.15956 GPRESSURE: 196000 -107.407 -117.861 -27.7934 5.77956 -183.135 -101.259 -20.363 -23.8688 -13.0046 PRESSAVG: 196000 -4.60081 -29.0174 -86.8036 -73.8405 -165.342 -184.441 -27.8135 177.526 81.6073 GPRESSAVG: 196000 -8.59892 -40.2914 -90.1998 -67.0711 -161.237 -188.65 -30.282 172.012 81.7638 TIMING: 196000 CPU: 595.483, 0.00402509/step Wall: 595.483, 0.00402509/step, 0.339897 hours remaining, 205.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 196000 729.0305 2037.1847 1975.2512 108.6561 -206272.3922 17657.7199 124.3968 0.0000 34436.7330 -149203.4202 300.7446 -183640.1532 -149102.4939 299.5644 -131.1814 -101.1822 556777.4326 -29.4451 -29.3575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 196000 PRESSURE: 196040 -9.2387 -6.8557 100.433 -8.3988 -120.535 -0.499634 25.9684 6.64016 -152.694 GPRESSURE: 196040 3.14879 1.00795 175.733 35.0553 -60.077 38.5124 -60.5582 -16.8651 -112.062 PRESSAVG: 196040 -78.1384 0.564613 -23.6438 -15.24 7.6873 -110.367 -63.6221 15.2286 13.5344 GPRESSAVG: 196040 -77.4343 9.95495 -22.7987 -20.2858 7.68083 -106.551 -63.8602 21.4902 12.6798 TIMING: 196040 CPU: 595.603, 0.00299664/step Wall: 595.603, 0.00299664/step, 0.253016 hours remaining, 205.445312 MB of memory in use. ENERGY: 196040 687.8467 2077.1874 1976.3897 98.6716 -206053.4228 17659.8870 120.1213 0.0000 34267.3066 -149166.0126 299.2649 -183433.3191 -149069.3121 299.2794 -94.1559 -56.3302 557085.5570 -18.9722 -19.0246 PRESSURE: 196080 155.627 -71.6743 58.5296 -67.9128 -43.9494 178.809 -8.66148 -6.425 -37.8314 GPRESSURE: 196080 172.873 -199.047 97.9329 27.4347 2.80963 262.692 -55.4872 -30.3613 -7.3427 PRESSAVG: 196080 134.634 15.5729 62.2843 22.9608 -113.298 121.155 -31.1275 15.8355 -84.344 GPRESSAVG: 196080 134.464 15.742 63.319 28.1662 -114.691 125.285 -29.375 14.8118 -82.8971 TIMING: 196080 CPU: 595.72, 0.00292547/step Wall: 595.72, 0.00292547/step, 0.246975 hours remaining, 205.445312 MB of memory in use. ENERGY: 196080 694.8152 2086.8661 1978.1430 121.4750 -206218.2657 17801.7001 112.8337 0.0000 34183.5876 -149238.8449 298.5338 -183422.4325 -149146.7079 298.9426 24.6154 56.1131 556399.6457 -21.0027 -21.0415 PRESSURE: 196120 9.12603 -22.5744 72.8465 -12.9782 -112.364 82.6143 115.888 -153.319 -281.339 GPRESSURE: 196120 42.7612 102.205 77.66 -22.9294 -37.422 22.0526 122.586 -115.97 -282.179 PRESSAVG: 196120 39.0355 -38.0474 46.8856 -23.6369 38.2374 100.144 40.571 -119.882 -13.4617 GPRESSAVG: 196120 36.8906 -45.2193 36.1937 -22.7213 39.8975 95.8531 40.5132 -123.349 -12.4324 TIMING: 196120 CPU: 595.838, 0.00294302/step Wall: 595.838, 0.00294302/step, 0.248424 hours remaining, 205.445312 MB of memory in use. ENERGY: 196120 719.0224 2010.7751 1993.4424 125.3365 -206096.4162 17630.1773 113.8914 0.0000 34176.1937 -149327.5774 298.4692 -183503.7711 -149230.6706 298.7331 -128.1921 -92.2799 557629.5640 21.2704 21.4519 PRESSURE: 196160 -93.8041 -175.782 -80.4353 -120.858 -19.4182 15.8232 -87.8296 -169.417 -491.741 GPRESSURE: 196160 -41.4706 -82.5665 -80.104 -168.458 18.1542 -47.787 -98.5836 -83.5861 -480.656 PRESSAVG: 196160 139.712 -164.633 -23.53 -126.777 49.2494 62.2332 10.0245 -152.197 -236.01 GPRESSAVG: 196160 147.107 -158.67 -27.1135 -136.587 44.2608 72.6411 4.65897 -145.11 -237.983 TIMING: 196160 CPU: 595.955, 0.0029308/step Wall: 595.955, 0.0029308/step, 0.247359 hours remaining, 205.445312 MB of memory in use. ENERGY: 196160 755.9478 2014.3294 1972.2801 114.5904 -206150.2891 17643.7077 120.8728 0.0000 34143.2892 -149385.2717 298.1818 -183528.5609 -149295.6191 298.8364 -201.6544 -167.9908 558206.9869 -15.6829 -15.5383 PRESSURE: 196200 -12.2534 -51.4951 -104.364 -19.4659 -360.977 84.8196 -161.725 49.4664 -129.586 GPRESSURE: 196200 1.15825 -53.5516 -38.0843 -7.51908 -323.199 62.8008 -132.179 85.5503 -83.5031 PRESSAVG: 196200 8.17447 -65.1163 21.1535 -18.9422 75.2754 70.1411 -12.1108 -41.4823 -62.3498 GPRESSAVG: 196200 8.78328 -62.943 37.2755 -30.8938 72.5219 60.4587 -16.3029 -48.7334 -61.3749 TIMING: 196200 CPU: 596.072, 0.00291131/step Wall: 596.072, 0.00291131/step, 0.245683 hours remaining, 205.445312 MB of memory in use. ENERGY: 196200 759.8762 2062.8494 1984.1867 105.2894 -206055.0754 17707.6023 114.6284 0.0000 33899.9761 -149420.6670 296.0569 -183320.6431 -149324.4013 298.7201 -167.6054 -135.1814 558234.7780 7.0333 6.6434 PRESSURE: 196240 -386.603 7.73248 194.726 -0.51498 -200.352 87.0629 62.5068 150.201 67.7554 GPRESSURE: 196240 -302.069 -49.17 180.262 21.5819 -196.249 88.6613 12.2449 152.371 73.9974 PRESSAVG: 196240 -116.447 3.99898 92.1236 23.6353 81.9692 -17.4609 -5.16938 3.48369 -44.3974 GPRESSAVG: 196240 -120.967 -2.31213 82.1439 36.0042 90.3561 -21.0158 -3.51921 8.33796 -48.0586 TIMING: 196240 CPU: 596.189, 0.00292669/step Wall: 596.189, 0.00292669/step, 0.246948 hours remaining, 205.445312 MB of memory in use. ENERGY: 196240 763.8412 2048.4742 1992.5422 122.9436 -206290.6865 17731.1127 117.0322 0.0000 34088.4237 -149426.3167 297.7027 -183514.7404 -149328.8221 297.4267 -173.0665 -141.4401 558837.0173 -26.2918 -26.2232 PRESSURE: 196280 -197.966 167.341 76.7158 74.5219 130.881 -126.492 -96.5712 5.73838 -81.5061 GPRESSURE: 196280 -157.41 168.152 43.388 146.325 148.169 -131.267 -70.1488 -37.9373 -26.4514 PRESSAVG: 196280 -48.7642 27.1745 156.399 -22.4842 170.085 -42.7296 -7.80027 70.6523 -69.3075 GPRESSAVG: 196280 -41.7645 31.1813 162.068 -25.4017 163.808 -48.5625 -10.4829 71.9335 -69.466 TIMING: 196280 CPU: 596.305, 0.00291634/step Wall: 596.305, 0.00291634/step, 0.246042 hours remaining, 205.445312 MB of memory in use. ENERGY: 196280 747.9332 2045.3942 1986.0750 127.7591 -206258.4569 17854.3778 107.5286 0.0000 34026.9536 -149362.4354 297.1658 -183389.3890 -149265.0097 297.6391 -49.5305 -11.8977 557329.3665 17.3378 17.5257 LDB: ============= START OF LOAD BALANCING ============== 599.715 LDB: ============== END OF LOAD BALANCING =============== 599.715 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 599.717 PRESSURE: 196320 -18.1639 -36.8942 250.994 -154.44 -140.81 -275.174 142.051 -95.8388 -8.21163 GPRESSURE: 196320 30.6602 -140.685 213.211 -92.6511 -91.5926 -224.019 118.195 -103.824 -1.62835 PRESSAVG: 196320 -97.1672 122.952 207.747 4.37614 32.9351 -199.742 59.3215 -48.3619 -52.9248 GPRESSAVG: 196320 -102.082 119.662 209.247 6.72476 30.4675 -189.153 64.6501 -50.0999 -45.0908 TIMING: 196320 CPU: 596.425, 0.00298336/step Wall: 596.425, 0.00298336/step, 0.251663 hours remaining, 205.773438 MB of memory in use. ENERGY: 196320 796.0326 2026.8625 1982.0993 115.1432 -206303.3506 17923.4454 118.7435 0.0000 33947.5698 -149393.4542 296.4726 -183341.0240 -149296.2893 297.1102 -55.7285 -20.8536 557938.6798 -39.0523 -38.9018 PRESSURE: 196360 102.992 36.7247 32.4416 -60.3118 21.9608 -327.009 19.9904 -166.106 50.9511 GPRESSURE: 196360 88.1224 21.0952 8.94638 -38.4179 111.375 -287.381 64.6336 -167.034 87.0405 PRESSAVG: 196360 15.4151 117.156 131.652 5.65302 -124.043 -181.184 73.8284 -20.3158 59.0148 GPRESSAVG: 196360 18.7889 119.981 129.56 6.16604 -116.341 -179.906 73.1711 -25.0471 48.9682 TIMING: 196360 CPU: 596.541, 0.00292218/step Wall: 596.541, 0.00292218/step, 0.24647 hours remaining, 205.773438 MB of memory in use. ENERGY: 196360 787.5067 1997.8782 1975.6303 129.8286 -206627.6490 18141.2189 128.9862 0.0000 34170.9777 -149295.6224 298.4236 -183466.6001 -149204.7401 298.1715 58.6348 95.5127 557700.2802 -16.5376 -16.1946 LDB: ============= START OF LOAD BALANCING ============== 600.007 LDB: Largest compute 4827 load 0.028009 is 23.8% of average load 0.117739 LDB: Average compute 0.001721 is 1.5% of average load 0.117739 LDB: TIME 600.01 LOAD: AVG 0.117739 MAX 0.1599 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.98 MB LDB: TIME 600.01 LOAD: AVG 0.117739 MAX 0.1599 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.98 MB LDB: TIME 600.01 LOAD: AVG 0.117739 MAX 0.1599 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 600.012 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 600.016 PRESSURE: 196400 -52.1257 43.8807 -92.3446 -7.95109 -141.722 -99.9202 -15.8349 -36.6706 -422.844 GPRESSURE: 196400 -16.07 -33.9357 -117.09 39.366 -148.225 -77.8941 44.8153 -14.5199 -348.508 PRESSAVG: 196400 105.348 -15.1629 -85.9227 -80.1223 -37.866 -216.472 -47.8966 -104.185 -88.2918 GPRESSAVG: 196400 102.71 -8.08776 -95.1425 -81.4249 -38.4091 -216.766 -47.1855 -105.892 -85.1063 TIMING: 196400 CPU: 596.665, 0.00308856/step Wall: 596.665, 0.00308856/step, 0.260469 hours remaining, 208.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 196400 776.9805 2025.0916 1979.4208 119.1811 -206009.2402 17673.2058 131.0668 0.0000 33962.1727 -149342.1209 296.6001 -183304.2936 -149244.9328 297.8034 -205.5641 -170.9344 558408.4406 -6.9364 -6.9351 PRESSURE: 196440 -33 -126.656 31.2711 -149.789 -11.202 39.2529 93.4249 -33.3882 89.4829 GPRESSURE: 196440 -57.8084 -89.6854 7.38899 -219.132 40.2433 -80.433 85.8665 -30.5066 174.648 PRESSAVG: 196440 24.0159 -43.2403 -48.7301 -82.7519 26.9261 -81.043 23.4495 -81.762 -28.9851 GPRESSAVG: 196440 23.7481 -46.3736 -41.0359 -87.5881 25.0392 -85.0781 20.3926 -78.8418 -26.0412 TIMING: 196440 CPU: 596.781, 0.00289797/step Wall: 596.781, 0.00289797/step, 0.244363 hours remaining, 208.371094 MB of memory in use. ENERGY: 196440 698.6563 2091.6891 1998.6559 113.8547 -206387.3747 17864.4231 128.4238 0.0000 34002.7310 -149488.9409 296.9543 -183491.6719 -149388.6656 297.8191 15.0936 52.3609 556974.7156 7.3190 7.5821 PRESSURE: 196480 -4.75558 118.395 -4.17417 150.023 42.8992 69.5851 29.7062 -30.9913 -26.6948 GPRESSURE: 196480 5.71868 72.1956 -83.7375 148.731 65.2665 -4.45175 82.1336 -5.60203 50.0706 PRESSAVG: 196480 76.4994 52.0394 -95.2166 54.0106 -33.3859 46.5404 -44.5124 -59.1771 -3.68185 GPRESSAVG: 196480 73.1872 44.5062 -96.0255 65.046 -31.7904 44.9766 -43.0609 -56.7686 -1.11583 TIMING: 196480 CPU: 596.897, 0.00291272/step Wall: 596.897, 0.00291272/step, 0.245575 hours remaining, 208.371094 MB of memory in use. ENERGY: 196480 759.3604 2063.5072 1985.5083 122.9093 -206638.1785 18043.7932 119.4122 0.0000 34105.8818 -149437.8061 297.8551 -183543.6879 -149339.7645 296.8811 3.8163 40.3519 557203.3055 13.1439 13.4270 PRESSURE: 196520 -96.7977 17.9543 -18.6971 65.3319 32.829 154.705 -22.6216 138.853 -418.912 GPRESSURE: 196520 -110.078 47.5994 -117.246 -19.7416 86.9702 125.974 49.6468 139.524 -351.34 PRESSAVG: 196520 -24.5572 -69.3449 30.3769 -25.2851 23.8308 -14.5814 41.7452 -56.5848 26.1027 GPRESSAVG: 196520 -22.7833 -57.3203 34.6238 -32.4058 25.3579 -5.87244 38.4241 -63.2841 21.8914 TIMING: 196520 CPU: 597.014, 0.00290195/step Wall: 597.014, 0.00290195/step, 0.244635 hours remaining, 208.371094 MB of memory in use. ENERGY: 196520 732.1676 2027.2774 1966.9217 108.5786 -206259.7538 17764.9039 114.2187 0.0000 34080.3948 -149465.2912 297.6326 -183545.6860 -149364.8738 297.8657 -160.9602 -124.8160 557740.7009 8.4588 8.1553 PRESSURE: 196560 194.501 19.0343 23.9462 15.9025 57.5731 11.7899 -57.9519 19.2759 234.236 GPRESSURE: 196560 231.163 89.6357 -15.0006 -17.3984 68.073 42.9695 -20.5668 -69.9857 283.007 PRESSAVG: 196560 48.0192 53.7757 21.3594 80.3684 9.23541 2.55557 -11.742 -2.33097 -64.5832 GPRESSAVG: 196560 48.8874 50.2145 9.58022 80.6491 3.40148 -0.472087 0.00976575 -9.09418 -60.6669 TIMING: 196560 CPU: 597.131, 0.0029251/step Wall: 597.131, 0.00292511/step, 0.246554 hours remaining, 208.371094 MB of memory in use. ENERGY: 196560 732.4695 2060.2641 1967.2980 117.9769 -207060.4154 18235.1683 106.1431 0.0000 34449.2887 -149391.8067 300.8542 -183841.0954 -149297.4043 298.4287 162.1031 194.0808 556068.6840 -2.4429 -2.7927 PRESSURE: 196600 242.017 152.894 202.091 86.4201 46.2175 91.9171 123.596 58.618 154.72 GPRESSURE: 196600 280.593 257.365 200.994 -2.3799 116.199 134.86 60.7679 109.1 153.07 PRESSAVG: 196600 178.622 126.824 42.2625 93.5172 -2.94171 51.0565 -58.6427 38.4375 -160.954 GPRESSAVG: 196600 178.075 121.471 43.3262 96.021 1.7467 48.5289 -62.4086 49.6733 -164.743 TIMING: 196600 CPU: 597.248, 0.00294274/step Wall: 597.248, 0.00294274/step, 0.248007 hours remaining, 208.371094 MB of memory in use. ENERGY: 196600 721.0542 2056.0755 2004.9430 120.4046 -206799.0752 18223.2132 111.1835 0.0000 34205.9221 -149356.2791 298.7288 -183562.2013 -149260.8956 299.7822 147.6515 183.2874 556610.1704 4.9090 5.0260 PRESSURE: 196640 -182.768 217.862 38.7989 79.6513 43.6203 165.944 -34.239 103.449 -296.121 GPRESSURE: 196640 -184.575 133.522 122.693 72.2985 74.9693 71.7416 -18.4952 184.794 -235.777 PRESSAVG: 196640 105.846 83.531 97.1558 -38.5323 21.6047 115.699 34.3143 73.3081 -17.8279 GPRESSAVG: 196640 107.482 87.9298 100.075 -39.2203 22.0621 114.758 29.5852 72.8365 -19.8939 TIMING: 196640 CPU: 597.367, 0.00296585/step Wall: 597.367, 0.00296585/step, 0.249922 hours remaining, 208.371094 MB of memory in use. ENERGY: 196640 731.7207 2050.2974 1976.4056 115.8356 -206476.0242 17968.6624 110.4360 0.0000 34189.6062 -149333.0602 298.5863 -183522.6665 -149243.6244 299.0255 -145.0896 -115.1274 557952.1026 36.5409 36.5502 PRESSURE: 196680 -157.559 227.105 -165.475 163.125 -54.6327 -32.8603 -197.931 -69.5039 -95.319 GPRESSURE: 196680 -101.41 283.458 -139.757 126.961 4.42652 -16.1395 -215.218 -75.1723 -111.143 PRESSAVG: 196680 -33.5656 17.2394 29.3845 -82.8725 128.182 124.578 -26.475 67.2868 -68.0712 GPRESSAVG: 196680 -30.6806 17.2029 34.758 -79.6732 131.169 130.58 -26.2949 70.1182 -73.036 TIMING: 196680 CPU: 597.485, 0.00295093/step Wall: 597.485, 0.00295094/step, 0.248633 hours remaining, 208.371094 MB of memory in use. ENERGY: 196680 741.3570 2006.8667 1960.5261 124.0438 -206549.3159 17893.9447 112.9900 0.0000 34301.4897 -149408.0979 299.5634 -183709.5876 -149315.7946 299.1701 -102.5037 -69.3754 558158.6930 8.8485 9.1507 PRESSURE: 196720 -20.6676 -8.82547 152.351 -22.9013 -91.8635 52.8538 156.818 57.4443 0.260645 GPRESSURE: 196720 -53.1456 -10.8036 201.668 -34.1937 -33.8745 15.6813 90.5227 141.073 68.8363 PRESSAVG: 196720 15.4471 108.741 -103.572 78.1157 -57.9537 24.3001 -115.161 15.3967 -153.178 GPRESSAVG: 196720 12.0691 106.683 -102.352 65.3525 -60.6555 16.5105 -113.363 17.5159 -146.577 TIMING: 196720 CPU: 597.602, 0.0029206/step Wall: 597.602, 0.0029206/step, 0.246045 hours remaining, 208.371094 MB of memory in use. ENERGY: 196720 759.2742 2010.1226 1995.9305 113.3165 -206642.0196 17944.7998 110.1158 0.0000 34258.3336 -149450.1265 299.1865 -183708.4601 -149353.7225 298.5125 -37.4235 -6.0613 557719.5442 -65.2283 -65.0545 PRESSURE: 196760 -203.073 48.3046 37.3923 30.5624 -142.713 -41.6084 59.875 45.0689 316.783 GPRESSURE: 196760 -140.544 16.3073 -11.8882 84.4561 -136.996 16.7354 111.094 104.904 338.445 PRESSAVG: 196760 106.765 -0.00966704 59.3963 -19.5519 -3.93735 26.0757 79.0179 95.7695 31.8243 GPRESSAVG: 196760 106.215 -8.0109 56.8455 -1.33546 -4.35525 27.0709 73.6429 88.4752 31.7946 TIMING: 196760 CPU: 597.719, 0.00293021/step Wall: 597.719, 0.00293021/step, 0.246821 hours remaining, 208.371094 MB of memory in use. ENERGY: 196760 748.1293 2102.8262 1966.2934 107.7860 -206498.5542 17855.2531 111.7827 0.0000 34120.9265 -149485.5568 297.9865 -183606.4833 -149389.0174 298.0085 -9.6675 20.3020 557524.1554 44.8841 44.5515 PRESSURE: 196800 -150.543 87.9125 -16.1161 57.9815 -449.414 -97.0204 -5.24932 -101.037 51.9843 GPRESSURE: 196800 -113.395 88.3345 39.3782 35.8038 -455.579 -12.7682 16.1867 -104.252 108.67 PRESSAVG: 196800 24.3552 -18.6809 35.411 -41.8465 -251.718 31.4576 50.8957 71.319 204.399 GPRESSAVG: 196800 23.8536 -24.0862 38.9583 -37.2026 -248.729 36.9429 52.0343 71.1721 202.272 TIMING: 196800 CPU: 597.835, 0.0029076/step Wall: 597.835, 0.0029076/step, 0.244885 hours remaining, 208.371094 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: 196800 723.3015 2036.6476 2024.5839 107.0823 -206323.6780 17686.5316 118.1201 0.0000 34140.0674 -149487.3436 298.1537 -183627.4110 -149391.2454 298.4104 -182.6575 -153.4347 557642.6290 -7.6547 -7.5345 PRESSURE: 196840 -241.4 -64.2804 14.5274 -69.9058 12.6572 44.0016 8.19751 -37.9057 14.8949 GPRESSURE: 196840 -188.713 -5.95165 107.96 -43.7709 48.0951 61.1244 26.5662 -78.4244 29.659 PRESSAVG: 196840 -66.5499 70.5486 0.726999 56.7832 -35.3983 -23.4568 -6.01367 -68.7068 66.6093 GPRESSAVG: 196840 -69.4372 77.5038 0.0541644 49.792 -39.0748 -27.5933 0.990846 -65.0659 74.9768 TIMING: 196840 CPU: 597.951, 0.00290264/step Wall: 597.951, 0.00290264/step, 0.244434 hours remaining, 208.371094 MB of memory in use. ENERGY: 196840 725.9496 2050.8069 1996.6324 119.5595 -206178.8534 17779.9853 119.3313 0.0000 33933.5254 -149453.0630 296.3499 -183386.5884 -149358.7993 298.1974 -71.2827 -36.9863 557794.6781 -11.7796 -11.1784 PRESSURE: 196880 51.8218 151.491 -141.37 118.056 283.881 -47.4907 -122.51 -127.816 -65.2367 GPRESSURE: 196880 97.4985 193.545 -186.537 63.4264 227.339 -86.0322 2.96265 -26.3702 47.3682 PRESSAVG: 196880 -139.386 88.2392 -15.4145 72.9119 127.185 -27.4172 9.58338 -110.948 45.4805 GPRESSAVG: 196880 -131.827 87.9461 -26.2225 59.1876 121.358 -32.7463 7.39163 -117.936 43.3045 TIMING: 196880 CPU: 598.068, 0.00292249/step Wall: 598.068, 0.00292249/step, 0.246074 hours remaining, 208.371094 MB of memory in use. ENERGY: 196880 708.2794 2076.7651 1979.9082 117.7198 -206633.2535 17980.1269 113.5368 0.0000 34171.1587 -149485.7587 298.4252 -183656.9174 -149387.2946 297.5584 90.1555 124.0686 557336.0060 11.0932 10.9451 PRESSURE: 196920 -144.005 30.4577 -26.0574 11.8909 -183.168 28.7212 24.9635 8.58599 181.153 GPRESSURE: 196920 -112.155 -32.1676 16.4254 63.9285 -173.648 73.9334 -12.4881 6.90273 240.954 PRESSAVG: 196920 -114.861 66.429 -8.95081 33.8167 26.4296 -46.0738 11.4339 -118.831 216.249 GPRESSAVG: 196920 -116.281 72.9312 -4.50111 43.6615 35.3981 -42.6517 10.0215 -107.181 209.212 TIMING: 196920 CPU: 598.185, 0.00292309/step Wall: 598.185, 0.00292309/step, 0.246092 hours remaining, 208.371094 MB of memory in use. ENERGY: 196920 714.9940 2048.3204 1960.2717 116.7744 -206587.6165 17985.9963 111.4590 0.0000 34224.3148 -149425.4858 298.8895 -183649.8006 -149325.4508 297.4247 -48.6733 -14.9499 557884.3774 42.6056 42.7763 PRESSURE: 196960 188.334 -155.957 65.1764 -132.874 69.8254 74.9596 52.5899 76.3717 293.097 GPRESSURE: 196960 251.688 -242.918 51.0352 -98.9233 53.1346 53.4455 94.7503 99.791 338.591 PRESSAVG: 196960 -9.59916 4.25393 106.829 -0.715094 17.418 -14.7738 135.29 -4.82304 102.901 GPRESSAVG: 196960 -11.5469 -1.71903 112.192 -3.31625 15.1149 -19.4623 126.213 -0.176855 108.681 TIMING: 196960 CPU: 598.301, 0.00289933/step Wall: 598.301, 0.00289934/step, 0.24406 hours remaining, 208.371094 MB of memory in use. ENERGY: 196960 744.1203 2086.5264 1989.7547 94.6157 -206671.3117 18247.4496 107.9167 0.0000 34010.9868 -149389.9415 297.0264 -183400.9283 -149290.8952 298.0420 183.7522 214.4713 557409.1239 36.9068 37.4163 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 197000 WRITING COORDINATES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 197000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 197000 80.7755 27.033 149.922 86.1299 -198.115 -9.60309 28.0021 -4.119 148.14 GPRESSURE: 197000 119.11 39.7601 123.4 88.9855 -142.636 -7.47906 81.0722 41.905 145.536 PRESSAVG: 197000 68.8871 -1.54174 9.74273 45.4171 -43.0464 -34.815 -73.5533 -44.4747 22.1183 GPRESSAVG: 197000 76.0879 3.31723 3.97098 43.9764 -44.9221 -22.4856 -64.5538 -50.8608 16.1751 TIMING: 197000 CPU: 598.494, 0.00482256/step Wall: 598.494, 0.00482256/step, 0.405899 hours remaining, 208.496094 MB of memory in use. ENERGY: 197000 703.1759 2135.2892 1999.7857 111.1909 -206650.6083 17974.3650 122.6620 0.0000 34128.3627 -149475.7770 298.0515 -183604.1397 -149385.3056 297.3034 10.2668 40.6696 557334.1286 15.9863 15.7803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 197000 PRESSURE: 197040 118.25 186.682 -59.0576 223.661 -65.2243 -56.3242 -182.986 -81.2089 -3.59146 GPRESSURE: 197040 114.649 87.4244 -186.327 308.616 1.16178 -61.5024 -123.85 -89.9819 21.0631 PRESSAVG: 197040 -71.6215 58.8755 149.543 120.125 -114.178 62.638 28.0111 47.8495 120.26 GPRESSAVG: 197040 -74.3063 60.7975 143.09 122.479 -114.235 52.2911 35.7503 47.3754 122.576 TIMING: 197040 CPU: 598.623, 0.00323509/step Wall: 598.623, 0.00323509/step, 0.272251 hours remaining, 208.496094 MB of memory in use. ENERGY: 197040 709.3100 2040.5882 1994.9557 96.4842 -206574.7369 17901.8447 116.8203 0.0000 34288.1290 -149426.6047 299.4468 -183714.7337 -149329.3198 298.7496 16.4779 45.6245 557295.7823 -21.8464 -21.9885 PRESSURE: 197080 247.653 28.9922 -20.8318 -12.4232 189.577 215.439 -19.0278 95.3264 -61.407 GPRESSURE: 197080 243.73 -5.25637 73.1365 -67.8983 224.782 161.233 -88.4213 134.818 6.11378 PRESSAVG: 197080 54.1056 70.1306 -38.9864 68.194 5.82235 88.9036 -112.429 29.5145 -67.4595 GPRESSAVG: 197080 46.506 69.3904 -29.8402 68.603 9.11347 96.4652 -135.211 22.3408 -65.0817 TIMING: 197080 CPU: 598.74, 0.00290552/step Wall: 598.74, 0.00290552/step, 0.244483 hours remaining, 208.496094 MB of memory in use. ENERGY: 197080 713.8044 2074.3379 1973.6343 120.8822 -206627.2184 18033.2394 105.4653 0.0000 34235.2075 -149370.6473 298.9846 -183605.8548 -149274.2118 298.1143 125.2744 158.2087 556684.7894 -2.5105 -3.1541 PRESSURE: 197120 1.67083 14.2589 55.3102 -89.9738 -318.604 68.1075 163.623 -86.9177 -106.081 GPRESSURE: 197120 25.0831 25.2695 25.3439 -64.0545 -214.274 78.4063 122.833 -108.723 -139.683 PRESSAVG: 197120 107.78 69.1885 0.830029 -17.3623 -101.155 97.046 67.1134 -57.621 -23.1816 GPRESSAVG: 197120 109.343 74.5938 13.6569 -25.2087 -99.6185 94.6944 80.6212 -54.2638 -27.7581 TIMING: 197120 CPU: 598.856, 0.00290707/step Wall: 598.856, 0.00290707/step, 0.244581 hours remaining, 208.496094 MB of memory in use. ENERGY: 197120 723.2864 2088.5807 1996.4639 107.9446 -206187.2474 17809.6584 112.5065 0.0000 34074.7614 -149274.0456 297.5834 -183348.8069 -149182.2467 297.9362 -141.0047 -109.6247 557569.8330 -5.5190 -6.0113 PRESSURE: 197160 172.225 114.108 -47.8432 8.51518 278.573 16.8569 81.3461 -28.0419 7.57684 GPRESSURE: 197160 228.527 182.965 33.4731 53.5915 281.397 -11.642 53.7297 -63.3964 60.768 PRESSAVG: 197160 79.394 66.8671 -87.6686 -32.8923 48.6202 1.6054 50.801 -102.878 -146.232 GPRESSAVG: 197160 81.6183 58.0603 -90.2199 -27.5563 48.3173 11.1583 41.4781 -110.209 -146.602 TIMING: 197160 CPU: 598.972, 0.00289758/step Wall: 598.972, 0.00289758/step, 0.243751 hours remaining, 208.496094 MB of memory in use. ENERGY: 197160 720.4021 2054.3000 1984.9043 114.4160 -206621.8742 18166.4606 116.0805 0.0000 34124.7067 -149340.6040 298.0196 -183465.3107 -149243.0554 297.7194 152.7915 190.2309 557413.0249 -6.0725 -5.5555 PRESSURE: 197200 -123.084 113.037 -58.5444 33.2335 108.764 -58.4471 20.8742 -4.05729 51.8954 GPRESSURE: 197200 -109.998 137.856 -108.86 -104.717 137.034 -159.366 2.89481 96.3019 97.21 PRESSAVG: 197200 -22.0191 115.033 -52.7026 17.8404 246.499 -44.4309 45.5195 -29.3356 -116.677 GPRESSAVG: 197200 -26.6199 118.115 -64.4607 12.7132 247.659 -53.4244 52.4751 -19.6524 -113.945 TIMING: 197200 CPU: 599.088, 0.00291351/step Wall: 599.088, 0.00291351/step, 0.245058 hours remaining, 208.496094 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: 197200 752.6412 1999.2300 1971.0820 107.3187 -206595.6831 18087.0172 110.5581 0.0000 34201.9051 -149365.9310 298.6937 -183567.8360 -149271.3210 298.4543 12.5251 41.4154 557117.1802 35.9342 35.6980 PRESSURE: 197240 -105.417 -53.6575 -24.1772 -114.635 -340.595 -350.844 21.7295 -250.12 -86.8044 GPRESSURE: 197240 -20.2301 14.8077 -77.5752 -181.488 -323.613 -377.959 20.113 -218.89 -100.379 PRESSAVG: 197240 -17.9714 -22.3953 -37.3279 -90.7323 16.879 -163.549 32.9827 -80.695 -78.9668 GPRESSAVG: 197240 -14.7761 -22.8547 -36.5882 -82.8092 16.5694 -168.24 36.0839 -80.8049 -82.1012 TIMING: 197240 CPU: 599.206, 0.00293993/step Wall: 599.206, 0.00293993/step, 0.247248 hours remaining, 208.496094 MB of memory in use. ENERGY: 197240 756.4509 2067.7507 1977.9703 113.4289 -206099.5107 17763.9841 112.9911 0.0000 33960.3294 -149346.6051 296.5840 -183306.9345 -149253.6955 297.6888 -177.6053 -148.0739 558034.5479 -26.6864 -26.7693 PRESSURE: 197280 117.687 59.1784 20.5653 46.7651 136.953 -155.403 11.1425 -27.1681 177.509 GPRESSURE: 197280 148.038 -40.4336 -4.66088 114.95 144.399 -163.238 15.7819 -54.7013 231.184 PRESSAVG: 197280 -9.8264 107.658 -15.736 69.478 -55.3469 -156.254 -3.77969 -41.4766 121.353 GPRESSAVG: 197280 -7.33087 104.988 -9.64218 65.1175 -58.7242 -163.971 -7.85475 -37.4259 123.199 TIMING: 197280 CPU: 599.323, 0.00292893/step Wall: 599.323, 0.00292893/step, 0.246291 hours remaining, 208.496094 MB of memory in use. ENERGY: 197280 709.9720 2080.3954 1984.4077 121.5404 -206451.2085 17972.5189 117.2011 0.0000 34172.8151 -149292.3580 298.4397 -183465.1731 -149194.6033 297.9820 144.0496 174.5406 557276.0677 18.7266 19.0481 PRESSURE: 197320 -131.05 39.0781 101.58 43.1372 -58.4883 -111.816 18.2926 27.0403 135.411 GPRESSURE: 197320 -84.2593 -16.1463 154.17 101.709 -8.42417 -93.5328 3.98362 -29.0981 137.264 PRESSAVG: 197320 -25.2972 79.4979 26.7655 79.0102 66.0734 -147.416 -22.6062 5.4093 15.6671 GPRESSAVG: 197320 -28.7259 84.4469 28.1735 82.8284 66.6877 -130.795 -26.4516 -5.07951 18.2247 TIMING: 197320 CPU: 599.439, 0.00289365/step Wall: 599.439, 0.00289365/step, 0.243291 hours remaining, 208.496094 MB of memory in use. ENERGY: 197320 740.9756 2082.8735 1954.5252 110.1256 -206380.3184 17941.6151 113.7238 0.0000 34238.9435 -149197.5362 299.0172 -183436.4797 -149102.1296 298.5059 -18.0423 14.8600 558020.9510 18.8145 18.7288 PRESSURE: 197360 122.239 69.6629 -64.1811 34.8375 236.361 53.1916 -104.785 63.694 -53.4763 GPRESSURE: 197360 159.63 90.4527 72.5473 -0.705738 276.276 134.273 -185.53 24.5664 -42.3308 PRESSAVG: 197360 -119.643 2.75029 -64.5415 -20.0009 42.3707 -92.2027 -132.074 -10.5171 0.908375 GPRESSAVG: 197360 -118.614 6.95194 -71.6887 -20.8958 47.8244 -102.688 -116.862 -3.17537 -6.42967 TIMING: 197360 CPU: 599.556, 0.0029252/step Wall: 599.556, 0.0029252/step, 0.245912 hours remaining, 208.496094 MB of memory in use. ENERGY: 197360 677.9250 2061.4123 1976.1016 125.7038 -205892.3408 17665.1993 117.8336 0.0000 34155.5558 -149112.6093 298.2890 -183268.1651 -149022.5346 297.6458 101.7080 131.1917 558195.3247 -25.4546 -25.7399 PRESSURE: 197400 -195.599 97.1078 -79.3718 97.5763 43.0056 -73.6411 -16.4108 -99.4638 -147.201 GPRESSURE: 197400 -136.619 12.8287 -96.3439 170.979 77.8854 21.0317 55.5151 -151.087 -133.507 PRESSAVG: 197400 62.639 37.8119 -27.664 22.028 172.32 47.7954 -20.9632 26.8837 -135.82 GPRESSAVG: 197400 63.0743 33.9797 -37.1669 17.4945 166.003 55.9139 -33.3427 23.9738 -128.292 TIMING: 197400 CPU: 599.674, 0.00294517/step Wall: 599.674, 0.00294517/step, 0.247558 hours remaining, 208.496094 MB of memory in use. ENERGY: 197400 730.6362 2074.2262 1989.1214 110.6644 -205938.6943 17633.7451 115.6075 0.0000 34203.5437 -149081.1499 298.7081 -183284.6936 -148979.8547 298.6366 -99.9317 -64.0801 558818.9783 33.0462 33.5950 PRESSURE: 197440 -416.03 -89.2939 22.7792 -44.6283 -384.625 -57.624 120.512 -13.936 -134.555 GPRESSURE: 197440 -337.125 36.5407 49.8096 -75.2353 -353.694 15.3754 108.108 -16.0849 -136.813 PRESSAVG: 197440 -154.232 -32.1934 -56.3816 -1.46151 3.29349 -70.7497 30.5087 -76.4979 72.3907 GPRESSAVG: 197440 -153.684 -29.0849 -46.8158 -5.46436 5.58943 -79.5967 37.4979 -78.4002 69.6017 TIMING: 197440 CPU: 599.79, 0.00291165/step Wall: 599.79, 0.00291165/step, 0.244708 hours remaining, 208.496094 MB of memory in use. ENERGY: 197440 793.3214 2034.3413 1987.1683 115.9749 -206082.0947 17730.8545 116.7128 0.0000 34230.0142 -149073.7074 298.9392 -183303.7216 -148985.1169 298.3822 -311.7367 -275.8774 558766.8962 -26.1825 -26.1643 PRESSURE: 197480 -117.054 -110.437 42.7808 -27.4403 336.749 -102.451 98.0756 11.1647 340.582 GPRESSURE: 197480 -119.798 -75.3118 192.612 44.9312 370.782 -115.636 84.4089 -27.1261 405.965 PRESSAVG: 197480 -122.409 -115.915 77.0139 -50.695 165.589 -176.174 168.87 -84.0538 -17.7613 GPRESSAVG: 197480 -126.042 -114.175 84.1051 -51.3727 166.068 -171.338 154.412 -80.9763 -14.1445 TIMING: 197480 CPU: 599.906, 0.0029013/step Wall: 599.906, 0.0029013/step, 0.243806 hours remaining, 208.496094 MB of memory in use. ENERGY: 197480 722.0313 2061.6473 2014.0433 106.8326 -206458.0507 18208.0093 115.8352 0.0000 34073.1782 -149156.4735 297.5695 -183229.6516 -149066.8477 297.6445 186.7591 218.9830 557412.1082 8.4730 8.6270 PRESSURE: 197520 -288.101 -83.5188 60.5096 13.3651 8.63681 -167.751 -3.10095 -91.4484 -184.28 GPRESSURE: 197520 -219.151 -20.8534 158.285 29.4584 -41.4554 -122.822 -71.6342 -148.005 -113.26 PRESSAVG: 197520 -87.2502 -103.12 45.2139 -16.9372 78.9006 -29.0654 43.1575 58.3816 108.166 GPRESSAVG: 197520 -77.8678 -101.794 45.5303 -9.04651 76.3254 -29.0012 54.847 61.5606 101.694 TIMING: 197520 CPU: 600.024, 0.00293525/step Wall: 600.024, 0.00293525/step, 0.246626 hours remaining, 208.496094 MB of memory in use. ENERGY: 197520 698.3350 2027.3957 1994.6418 109.5065 -205993.6153 17580.9141 119.1185 0.0000 34387.7734 -149075.9304 300.3170 -183463.7038 -148974.4188 299.0552 -154.5813 -124.6223 558656.5701 33.2721 33.3839 PRESSURE: 197560 -21.6765 -18.8083 65.0096 49.8177 -130.161 -16.8441 -89.6883 -2.72022 86.8867 GPRESSURE: 197560 -17.6342 -29.8848 71.6453 80.0164 -105.621 51.5162 -40.4358 -124.754 160.309 PRESSAVG: 197560 3.45785 42.6695 128.887 142.672 -34.8137 -67.4054 18.5809 -5.68999 -10.8271 GPRESSAVG: 197560 -5.05982 37.4109 132.865 128.157 -25.4121 -72.2808 9.09534 -16.1718 -10.5432 TIMING: 197560 CPU: 600.14, 0.00291871/step Wall: 600.14, 0.0029187/step, 0.245204 hours remaining, 208.496094 MB of memory in use. ENERGY: 197560 764.2520 2074.0573 1973.0848 119.0919 -206367.6051 18052.1346 117.9246 0.0000 34222.5216 -149044.5382 298.8738 -183267.0599 -148952.1563 298.9041 -21.6502 12.3513 558540.7102 -14.0610 -13.6717 PRESSURE: 197600 -129.152 -41.1495 -40.8102 -57.7793 132.934 65.1454 -160.287 -6.39906 282.363 GPRESSURE: 197600 -25.2239 129.661 -28.8612 -130.527 131.767 -26.3194 -165.831 -7.43843 276.675 PRESSAVG: 197600 35.5087 42.2754 -4.56547 55.6566 -93.1369 6.39916 -140.076 -35.3153 155.932 GPRESSAVG: 197600 39.9287 34.0414 -17.4609 74.5599 -100.615 3.74144 -137.523 -25.936 157.58 TIMING: 197600 CPU: 600.259, 0.00295825/step Wall: 600.259, 0.00295825/step, 0.248493 hours remaining, 208.496094 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: 197600 727.5498 2026.0919 1944.6481 124.2932 -206104.4410 17929.3222 112.8684 0.0000 34257.0491 -148982.6183 299.1753 -183239.6674 -148886.9779 299.4850 95.3816 127.7392 558298.9755 32.7679 32.2979 PRESSURE: 197640 -63.5709 266.728 216.112 245.352 27.4562 150.091 118.84 33.6321 -222.752 GPRESSURE: 197640 -45.8233 85.1393 165.626 224.521 23.4622 133.258 198.487 92.1884 -143.728 PRESSAVG: 197640 -70.095 125.973 113.492 99.8818 112.406 -23.7873 2.08507 -108.062 65.3269 GPRESSAVG: 197640 -74.602 120.038 115.733 99.3929 113.812 -11.357 9.90838 -115.641 68.7028 TIMING: 197640 CPU: 600.376, 0.00293861/step Wall: 600.376, 0.00293861/step, 0.24681 hours remaining, 208.496094 MB of memory in use. ENERGY: 197640 747.2426 2050.9209 1968.3937 115.1221 -206118.0306 17886.0542 115.4031 0.0000 34269.7063 -148965.1877 299.2859 -183234.8939 -148861.8492 299.6071 -86.2888 -55.3631 559209.7925 35.8792 35.9708 PRESSURE: 197680 -99.853 104.679 -1.27775 89.4029 -123.776 149.609 -36.0766 69.0238 1.92772 GPRESSURE: 197680 -57.6954 125.076 32.2762 120.51 -92.3455 153.124 -88.8548 24.0741 36.7421 PRESSAVG: 197680 48.4461 155.316 66.9843 141.15 -26.3712 134.637 -18.4696 25.918 -26.2384 GPRESSAVG: 197680 50.7572 167.626 70.2434 143.664 -24.3771 125.959 -15.7462 28.043 -30.9076 TIMING: 197680 CPU: 600.495, 0.00296253/step Wall: 600.495, 0.00296253/step, 0.248787 hours remaining, 208.496094 MB of memory in use. ENERGY: 197680 728.1814 2083.1514 2001.4594 126.8858 -205887.5234 17703.3461 117.5207 0.0000 34217.5087 -148909.4700 298.8300 -183126.9787 -148817.6714 299.2745 -73.9004 -37.7662 558449.6751 -1.3878 -1.5092 PRESSURE: 197720 -14.5146 106.287 44.9212 115.411 -275.38 95.4357 97.4963 55.2219 -143.701 GPRESSURE: 197720 -18.1898 31.33 25.191 93.5938 -236.667 61.8761 114.012 44.8089 -94.4143 PRESSAVG: 197720 -61.4156 38.1448 -1.45353 39.6802 54.6943 82.1328 13.7364 28.1539 9.78756 GPRESSAVG: 197720 -65.7396 46.3915 -2.45311 20.9411 52.7913 85.0959 3.51583 30.8019 15.43 TIMING: 197720 CPU: 600.613, 0.00294878/step Wall: 600.613, 0.00294878/step, 0.247599 hours remaining, 208.496094 MB of memory in use. ENERGY: 197720 744.4074 2088.5795 1964.1859 98.8698 -205549.1849 17469.3637 117.1533 0.0000 34163.3186 -148903.3067 298.3568 -183066.6252 -148807.8405 299.9445 -144.5320 -116.4238 558706.1904 1.0221 0.8273 PRESSURE: 197760 144.889 -26.7759 -31.1842 -3.52906 20.102 -15.0688 28.2648 -26.0928 -174.8 GPRESSURE: 197760 150.451 -53.7126 -30.8299 -9.16544 81.9082 -17.5899 65.4167 -20.0472 -142.514 PRESSAVG: 197760 75.8763 -4.75929 -97.9377 20.5934 2.52041 -9.29561 -39.3769 -52.2678 -78.407 GPRESSAVG: 197760 83.7268 -14.6805 -85.4396 33.3061 1.78144 -12.686 -47.9915 -46.1369 -84.1922 TIMING: 197760 CPU: 600.73, 0.00292371/step Wall: 600.73, 0.00292371/step, 0.245462 hours remaining, 208.496094 MB of memory in use. ENERGY: 197760 748.0342 2055.2297 1969.3863 118.7295 -205556.6587 17791.6154 117.6943 0.0000 33997.3463 -148758.6230 296.9073 -182755.9693 -148664.6711 297.9063 -3.2697 29.9487 559071.9208 -0.0034 0.4387 PRESSURE: 197800 135.848 189.254 -135.617 137.497 -68.4366 -166.813 -92.4475 -108.947 60.7305 GPRESSURE: 197800 175.917 122.979 -141.722 202.922 -9.56077 -171.88 -163.583 -150.896 68.9024 PRESSAVG: 197800 -0.492928 58.8353 -53.4059 50.0051 68.7841 -5.48742 10.6449 25.4177 -86.7681 GPRESSAVG: 197800 -2.61663 52.3709 -65.411 53.1844 69.4347 2.61108 34.9215 12.9387 -86.2747 TIMING: 197800 CPU: 600.847, 0.00292692/step Wall: 600.847, 0.00292692/step, 0.245699 hours remaining, 208.496094 MB of memory in use. ENERGY: 197800 742.0132 2016.7536 1966.3251 104.3522 -206042.9605 17863.2094 120.2751 0.0000 34479.9561 -148750.0758 301.1220 -183230.0319 -148650.0204 299.0592 42.7141 78.4195 557986.0452 -6.1590 -6.4855 PRESSURE: 197840 78.3973 73.0059 -14.9763 -15.3499 -9.04228 -149.714 -19.5536 -61.8139 -67.3367 GPRESSURE: 197840 113.99 63.5514 5.29813 -34.1035 43.5712 -113.117 -106.16 -31.7861 -38.8901 PRESSAVG: 197840 80.8204 150.595 -30.0748 73.2193 -92.9615 -138.236 -5.1062 -58.286 -59.8596 GPRESSAVG: 197840 78.0573 155.978 -36.7784 66.7824 -91.7407 -140.148 -3.01732 -62.8067 -57.665 TIMING: 197840 CPU: 600.964, 0.00292862/step Wall: 600.964, 0.00292862/step, 0.245809 hours remaining, 208.496094 MB of memory in use. ENERGY: 197840 713.9653 2024.0627 1998.3325 119.0555 -205947.5244 17811.2523 120.7065 0.0000 34263.2806 -148896.8690 299.2298 -183160.1496 -148802.9518 299.4668 0.6728 39.5571 557221.1101 -24.0002 -23.7828 PRESSURE: 197880 153.695 71.258 182.009 22.0577 -64.9272 1.40182 119.861 16.4714 -82.5855 GPRESSURE: 197880 166.313 56.4132 162.792 144.199 3.80989 -50.494 94.9948 -13.8458 -66.2898 PRESSAVG: 197880 33.7324 137.121 90.4293 59.462 49.7708 -17.5483 40.4599 41.7289 -92.0115 GPRESSAVG: 197880 38.0944 141.389 90.3379 55.9697 46.6978 -12.7981 34.2359 43.693 -94.3065 TIMING: 197880 CPU: 601.08, 0.00290753/step Wall: 601.08, 0.00290753/step, 0.244006 hours remaining, 208.496094 MB of memory in use. ENERGY: 197880 719.7802 2077.7599 1983.9462 112.9756 -206283.2079 17840.3943 111.9312 0.0000 34437.7436 -148998.6769 300.7534 -183436.4205 -148907.0810 299.8528 2.0608 34.6110 557346.4224 -2.8361 -3.1714 PRESSURE: 197920 115.809 93.6281 190.691 79.0947 -38.0888 278.276 97.8391 241.54 -127.889 GPRESSURE: 197920 126.175 66.0072 229.765 74.3627 9.57855 259.088 114.268 217.738 -90.6271 PRESSAVG: 197920 -20.4098 51.4106 74.6705 32.0309 38.1446 189.971 19.124 179.727 -109.383 GPRESSAVG: 197920 -19.0719 48.399 83.2195 38.2045 36.1671 191.464 15.6191 181.189 -108.208 TIMING: 197920 CPU: 601.198, 0.00294137/step Wall: 601.198, 0.00294137/step, 0.246814 hours remaining, 208.496094 MB of memory in use. ENERGY: 197920 728.1611 2074.3765 1996.9782 128.7331 -205962.8115 17818.8981 117.1322 0.0000 34201.6391 -148896.8932 298.6914 -183098.5323 -148801.7002 298.7300 -16.7228 15.0420 557471.3346 -30.5494 -30.3708 PRESSURE: 197960 -167.47 164.881 -11.0015 113.85 -57.627 178.54 -153.914 88.9194 -75.6567 GPRESSURE: 197960 -78.2403 180.571 21.4068 180.394 -73.869 126.204 -179.361 87.2977 -47.2679 PRESSAVG: 197960 63.0951 121.697 77.8997 86.2228 14.8448 179.601 -59.3645 103.461 20.1826 GPRESSAVG: 197960 62.7893 126.07 70.9498 83.1136 16.6367 172.766 -57.2488 109.335 18.2954 TIMING: 197960 CPU: 601.316, 0.00296467/step Wall: 601.316, 0.00296467/step, 0.248736 hours remaining, 208.496094 MB of memory in use. ENERGY: 197960 729.3094 1953.2610 2005.9682 104.1343 -205768.2762 17713.6594 123.0828 0.0000 34177.4028 -148961.4583 298.4798 -183138.8612 -148867.2921 299.8907 -100.2514 -66.4591 557582.1474 32.7075 32.5738 PRESSURE: 198000 -48.5849 66.0106 187.302 17.4094 -120.231 277.269 74.3472 245.541 62.1539 GPRESSURE: 198000 -65.0228 158.982 178.112 4.0627 -54.9116 338.564 30.8135 228.957 103.065 PRESSAVG: 198000 -82.1844 167.911 56.3474 126.5 -82.1177 159.554 -73.2468 104.808 54.9252 GPRESSAVG: 198000 -85.5955 164.395 54.7177 122.52 -79.3694 154.653 -76.8315 104.791 57.0049 TIMING: 198000 CPU: 601.434, 0.00293247/step Wall: 601.434, 0.00293247/step, 0.246002 hours remaining, 208.496094 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: 198000 712.9135 2020.8878 1992.4889 126.0572 -205920.7441 17799.7924 124.6525 0.0000 34206.1644 -148937.7873 298.7309 -183143.9518 -148847.5097 298.9638 -35.5539 -5.6230 558084.5133 -36.4590 -35.9866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 198000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 198000 WRITING COORDINATES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 198000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 198040 -96.6152 -10.9784 46.2661 -76.6603 -144.633 2.00854 -19.8311 -81.2506 -153.837 GPRESSURE: 198040 -73.2288 49.8158 148.327 -90.415 -79.6045 -6.79282 -99.9156 -36.7048 -145.859 PRESSAVG: 198040 16.0738 34.3524 61.6618 -36.8202 -78.5141 42.4476 -31.9971 -5.26565 74.0336 GPRESSAVG: 198040 13.0939 24.8254 67.0224 -27.218 -76.1211 45.7111 -32.9678 -6.79952 73.2497 TIMING: 198040 CPU: 601.825, 0.00977006/step Wall: 601.825, 0.00977006/step, 0.819491 hours remaining, 208.621094 MB of memory in use. ENERGY: 198040 704.9720 2032.8752 1989.1921 111.1885 -205736.5401 17654.3030 124.9356 0.0000 34152.3838 -148966.6898 298.2613 -183119.0737 -148876.1381 299.4397 -131.6953 -99.5643 558798.5120 3.8644 3.4075 PRESSURE: 198080 -310.732 67.6099 351.465 -31.5847 -362.322 -15.74 167.27 -72.3241 -125.702 GPRESSURE: 198080 -241.789 69.4906 448.754 -97.9706 -317.659 93.6646 134.288 -92.1404 -125.533 PRESSAVG: 198080 85.7134 57.9213 294.461 -13.1053 -150.845 45.6377 173.307 -21.8718 105.755 GPRESSAVG: 198080 85.3588 60.8862 296.902 -19.8053 -149.167 44.8111 177.594 -24.99 104.189 TIMING: 198080 CPU: 601.94, 0.00288071/step Wall: 601.94, 0.00288072/step, 0.241596 hours remaining, 208.621094 MB of memory in use. ENERGY: 198080 724.8957 2010.5749 2003.1623 102.1650 -205572.8225 17561.4344 126.8349 0.0000 33993.1770 -149050.5783 296.8709 -183043.7553 -148952.2871 298.8171 -266.2519 -228.3267 559735.6162 13.5410 13.4604 PRESSURE: 198120 -123.612 37.6626 143.016 -73.5806 -12.9368 -165.663 -14.8793 -189.714 112.799 GPRESSURE: 198120 -87.2575 58.1574 142.881 -164.936 43.246 -174.458 -40.356 -245.833 125.308 PRESSAVG: 198120 -114.201 -21.0615 157.251 -138.749 -12.7154 35.28 -21.2386 -11.0365 91.9266 GPRESSAVG: 198120 -108.476 -7.61085 164.653 -138.562 -21.7888 34.6385 -26.4186 -12.6457 96.5672 TIMING: 198120 CPU: 602.056, 0.00289966/step Wall: 602.056, 0.00289966/step, 0.243152 hours remaining, 208.621094 MB of memory in use. ENERGY: 198120 724.0528 2028.4824 1983.6223 129.2749 -206136.1204 17914.8861 118.9173 0.0000 34182.9863 -149053.8982 298.5285 -183236.8845 -148961.8658 298.9579 -7.9165 27.0987 557851.6282 -11.6633 -11.2325 PRESSURE: 198160 88.6853 4.97262 -218.646 -90.9801 -49.4454 30.6439 -314.905 56.5963 399.82 GPRESSURE: 198160 93.1067 32.1387 -67.1509 -51.9387 50.2979 73.3505 -307.143 70.1229 401.804 PRESSAVG: 198160 -110.352 66.7467 150.503 -38.8088 -23.7876 -25.8176 17.9213 -33.1613 189.344 GPRESSAVG: 198160 -112.042 63.6862 144.301 -37.6478 -18.6828 -18.1025 25.1469 -23.7418 184.106 TIMING: 198160 CPU: 602.172, 0.00290934/step Wall: 602.172, 0.00290934/step, 0.243932 hours remaining, 208.621094 MB of memory in use. ENERGY: 198160 711.3985 2020.9913 1978.0263 109.1671 -206381.9858 18161.5364 114.3862 0.0000 34095.1400 -149191.3400 297.7613 -183286.4800 -149090.6331 298.6104 146.3534 181.7363 558196.1407 18.4014 17.7937 PRESSURE: 198200 -169.365 -61.5357 -64.409 -98.1215 79.7054 36.7731 28.9524 99.9347 26.4442 GPRESSURE: 198200 -99.3008 0.278984 -114.151 -105.206 79.291 57.5338 24.65 169.843 67.7755 PRESSAVG: 198200 -26.6217 34.7766 -39.9481 -35.5383 29.3789 45.2236 -33.5153 92.2948 96.2334 GPRESSAVG: 198200 -28.9147 36.839 -55.4087 -41.3043 30.8658 43.0394 -26.2797 92.6434 97.9232 TIMING: 198200 CPU: 602.289, 0.00291621/step Wall: 602.289, 0.00291621/step, 0.244475 hours remaining, 208.621094 MB of memory in use. ENERGY: 198200 762.1288 2049.5751 1978.2253 109.1727 -206411.6399 17959.8348 115.6670 0.0000 34315.1283 -149121.9079 299.6826 -183437.0362 -149033.3911 298.6505 -21.0719 15.9219 557892.1279 32.9969 33.2914 PRESSURE: 198240 24.672 -97.8321 -55.3591 -95.7206 -42.2591 -40.5062 173.365 59.4406 281.993 GPRESSURE: 198240 34.6558 -29.0851 -51.1681 -97.5408 6.09615 -113.32 161.912 89.5857 327.904 PRESSAVG: 198240 -111.509 -86.701 -167.76 -100.743 38.8648 41.4294 11.9023 107.786 105.366 GPRESSAVG: 198240 -108.681 -102.744 -154.115 -92.1488 31.9362 41.6877 -3.15954 102.004 108.095 TIMING: 198240 CPU: 602.406, 0.00292919/step Wall: 602.406, 0.00292919/step, 0.245531 hours remaining, 208.621094 MB of memory in use. ENERGY: 198240 731.5521 2101.1448 1990.0338 101.6213 -206245.0012 18010.9260 112.3432 0.0000 34172.8862 -149024.4937 298.4403 -183197.3799 -148931.8488 299.9652 88.1354 122.8854 557272.2801 10.9069 10.4503 PRESSURE: 198280 -125.707 102.681 -161.638 175.477 -17.5029 -53.7084 2.825 156.102 -193.537 GPRESSURE: 198280 -86.8821 247.156 -223.883 84.4336 41.2464 -95.3152 15.7965 244.384 -179.474 PRESSAVG: 198280 -131.207 -23.4182 -113.183 13.3333 112.584 -51.1229 80.4875 111.333 -76.6358 GPRESSAVG: 198280 -130.557 -7.27252 -113.5 3.37015 118.267 -62.4031 79.1588 122.314 -83.3915 TIMING: 198280 CPU: 602.523, 0.0029371/step Wall: 602.523, 0.0029371/step, 0.246162 hours remaining, 208.621094 MB of memory in use. ENERGY: 198280 707.8969 2020.2814 1992.7158 115.4846 -205925.1792 17649.8607 127.4670 0.0000 34290.4466 -149021.0264 299.4670 -183311.4729 -148929.1800 299.2557 -112.2488 -75.0364 557438.0164 -31.7528 -31.8939 PRESSURE: 198320 293.313 -36.3237 16.8916 30.1523 300.477 -89.8427 70.818 106.078 3.39371 GPRESSURE: 198320 339.486 -63.0684 -102.284 27.9489 309.01 -67.5962 149.695 43.74 55.8046 PRESSAVG: 198320 127.73 -28.3352 -18.5512 61.1956 48.1882 -134.541 95.4005 74.8128 -42.581 GPRESSAVG: 198320 122.815 -43.9355 -23.5501 71.8565 48.5386 -115.838 99.1909 65.8278 -38.0718 TIMING: 198320 CPU: 602.64, 0.00292178/step Wall: 602.64, 0.00292178/step, 0.244845 hours remaining, 208.621094 MB of memory in use. ENERGY: 198320 712.3577 2104.3185 1984.8834 126.6089 -206668.2450 18315.7993 122.0845 0.0000 34287.7122 -149014.4804 299.4431 -183302.1927 -148922.5663 299.6096 199.0612 234.7669 556807.7973 44.4458 44.4273 PRESSURE: 198360 139.375 45.4491 9.88104 64.7675 105.141 -337.227 -62.8741 -83.8118 11.2829 GPRESSURE: 198360 112.35 -17.7873 -35.4066 215.539 169.275 -299.361 -76.0974 -130.747 80.0945 PRESSAVG: 198360 178.341 4.27776 75.6972 36.0001 1.05808 -208.496 65.9314 4.3471 -149.046 GPRESSAVG: 198360 183.259 5.09747 77.9374 33.4754 0.421858 -222.607 65.716 6.07839 -153.825 TIMING: 198360 CPU: 602.758, 0.00294644/step Wall: 602.758, 0.00294643/step, 0.246879 hours remaining, 208.621094 MB of memory in use. ENERGY: 198360 756.6223 2076.7113 1978.3875 106.0066 -206581.5038 18198.6299 128.4426 0.0000 34350.8242 -148985.8795 299.9943 -183336.7037 -148889.3503 299.3693 85.2662 120.5730 556843.0568 10.1177 9.9520 PRESSURE: 198400 33.3341 -20.9874 96.8286 -62.5574 -10.1288 -301.868 -77.0827 -183.262 -176.006 GPRESSURE: 198400 33.7508 -154.46 74.1448 -38.7612 23.6729 -293.546 -37.6362 -174.524 -114.688 PRESSAVG: 198400 5.77648 58.1528 10.5714 51.4464 18.7132 -250.376 -122.718 -49.6448 -107.832 GPRESSAVG: 198400 5.0074 60.1023 21.2952 50.4857 14.7319 -245.952 -137.598 -50.7368 -104.622 TIMING: 198400 CPU: 602.876, 0.00293718/step Wall: 602.876, 0.00293718/step, 0.24607 hours remaining, 208.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 198400 758.2473 2058.4781 1996.8993 121.4089 -206020.8865 17850.3546 119.5115 0.0000 34156.8286 -148959.1583 298.3001 -183115.9869 -148869.0418 299.7001 -50.9335 -19.0882 557585.1149 -27.7807 -28.2942 PRESSURE: 198440 213.484 138.927 -57.8494 68.4036 -184.289 -196.886 -168.038 -122.284 -230.718 GPRESSURE: 198440 246.09 99.7068 -104.863 106.851 -115.841 -161.729 -19.2306 -59.1388 -217.354 PRESSAVG: 198440 166.183 -31.1482 22.0317 -93.1045 7.72304 -130.277 -135.472 -52.5803 -84.5707 GPRESSAVG: 198440 161.301 -26.0487 9.56731 -100.597 7.58348 -128.507 -122.01 -53.9222 -79.991 TIMING: 198440 CPU: 602.994, 0.00295306/step Wall: 602.994, 0.00295305/step, 0.247367 hours remaining, 208.621094 MB of memory in use. ENERGY: 198440 745.9507 2075.7288 1989.7169 103.4773 -205769.3685 17640.5330 122.3167 0.0000 34193.2128 -148898.4323 298.6178 -183091.6452 -148800.7913 298.3840 -67.1745 -29.0352 558105.4031 29.7784 29.6312 PRESSURE: 198480 -208.212 125.963 -0.246357 39.8148 22.8914 115.962 -20.5141 201.563 -63.403 GPRESSURE: 198480 -155.769 119.872 78.3966 98.0155 66.9145 63.2253 -10.4589 165.292 -58.6442 PRESSAVG: 198480 174.691 232.864 20.8812 151.246 -39.3383 -11.5903 -44.2906 70.8511 -206.675 GPRESSAVG: 198480 179.862 234.546 22.3674 159.973 -38.4826 -14.4374 -38.1147 73.1295 -211.865 TIMING: 198480 CPU: 603.111, 0.00292918/step Wall: 603.111, 0.00292918/step, 0.245335 hours remaining, 208.621094 MB of memory in use. ENERGY: 198480 753.0776 2055.4064 2012.0727 107.4489 -206125.3111 17688.1727 114.6031 0.0000 34400.7952 -148993.7346 300.4307 -183394.5298 -148892.5454 299.2322 -82.9080 -49.1663 557677.6958 -23.7739 -23.4953 PRESSURE: 198520 -252.819 28.1155 185.701 -32.5821 -44.9289 -165.983 164.096 -142.64 -315.528 GPRESSURE: 198520 -214.756 14.2484 188.281 -29.4752 -19.3708 -221.415 173.596 -113.839 -265.625 PRESSAVG: 198520 -101.492 37.371 39.0477 -38.4017 129.226 -96.8409 25.5312 -33.2021 -57.2028 GPRESSAVG: 198520 -104.823 30.5234 45.1952 -43.2898 130.59 -92.552 20.1124 -41.8506 -56.9829 TIMING: 198520 CPU: 603.228, 0.00291475/step Wall: 603.228, 0.00291475/step, 0.244094 hours remaining, 208.621094 MB of memory in use. ENERGY: 198520 728.2664 2065.8192 1989.9552 122.8263 -205812.3774 17591.4466 111.7704 0.0000 34148.7348 -149053.5585 298.2294 -183202.2933 -148956.7248 299.4649 -204.4255 -166.5841 558784.6660 -9.8230 -10.4052 PRESSURE: 198560 -54.4235 81.6734 -90.9072 62.0829 -170.551 -100.963 -57.8887 -90.1126 -120.953 GPRESSURE: 198560 -20.7508 158.855 -98.9487 89.673 -145.739 -57.9391 -64.1893 -114.159 -79.8007 PRESSAVG: 198560 58.0615 130.143 80.8309 97.1648 -42.0234 -58.2112 90.8978 -39.99 -81.1759 GPRESSAVG: 198560 58.7827 144.588 70.8781 101.782 -42.1032 -62.989 97.2476 -37.0838 -80.455 TIMING: 198560 CPU: 603.345, 0.00293961/step Wall: 603.345, 0.00293961/step, 0.246143 hours remaining, 208.621094 MB of memory in use. ENERGY: 198560 732.9352 2036.9846 1952.0214 110.6876 -205903.8705 17620.2313 111.7117 0.0000 34218.5598 -149120.7389 298.8392 -183339.2987 -149026.6299 298.9701 -115.3091 -82.0968 558151.4503 -21.7126 -21.2585 PRESSURE: 198600 -42.6588 1.92911 -82.9492 52.5421 -216.822 222.633 -32.3604 197.801 -34.7616 GPRESSURE: 198600 -0.167465 -17.2333 -130.687 61.0631 -223.382 196.342 -110.824 159.956 41.8643 PRESSAVG: 198600 -0.00372687 44.4792 -17.3121 64.2091 -43.3371 5.64904 33.1323 -17.6507 -55.4795 GPRESSAVG: 198600 4.15037 34.4201 -11.7816 58.0061 -47.158 -4.07638 31.9834 -6.73986 -55.6439 TIMING: 198600 CPU: 603.462, 0.00291961/step Wall: 603.462, 0.00291961/step, 0.244437 hours remaining, 208.621094 MB of memory in use. ENERGY: 198600 682.0419 2052.0611 1990.2606 116.3455 -205922.0146 17651.9281 109.5695 0.0000 34266.6231 -149053.1848 299.2589 -183319.8078 -148955.5993 298.8879 -98.0809 -60.5617 557632.3903 -32.9401 -32.8838 PRESSURE: 198640 172.556 -94.8858 -188.214 -48.1323 21.4493 138.751 -170.278 183.642 -147.33 GPRESSURE: 198640 202.034 -0.436824 -150.139 -132.538 31.2118 117.87 -137.044 180.171 -80.3359 PRESSAVG: 198640 60.5565 18.8145 -79.1868 76.4526 -53.2853 40.4217 -56.6367 58.8024 15.977 GPRESSAVG: 198640 57.6441 26.0867 -85.6758 65.5253 -53.7612 54.0096 -54.6278 49.6848 19.6344 TIMING: 198640 CPU: 603.578, 0.00290145/step Wall: 603.578, 0.00290145/step, 0.242884 hours remaining, 208.621094 MB of memory in use. ENERGY: 198640 742.3102 2056.0305 1993.5843 100.4766 -206267.1608 17907.4374 105.5375 0.0000 34285.3494 -149076.4348 299.4225 -183361.7842 -148974.8114 299.6515 15.5585 50.9701 556791.2270 7.7494 7.8391 PRESSURE: 198680 402.436 94.5287 -7.72511 103.513 149.934 -104.556 -9.43199 22.583 160.652 GPRESSURE: 198680 430.889 43.251 -41.0684 69.1093 161.128 -107.286 73.2049 18.2281 234.604 PRESSAVG: 198680 163.785 32.9091 -6.35589 64.0441 -109.089 -32.5285 10.9199 46.7842 -24.831 GPRESSAVG: 198680 169.184 29.9602 1.5929 76.651 -110.915 -37.3794 10.0807 49.3224 -28.2209 TIMING: 198680 CPU: 603.695, 0.00292968/step Wall: 603.695, 0.00292968/step, 0.245214 hours remaining, 208.621094 MB of memory in use. ENERGY: 198680 720.3709 2075.9151 1985.9729 103.5425 -206311.8016 18206.1798 105.8336 0.0000 34046.6662 -149067.3205 297.3380 -183113.9866 -148972.0613 298.9984 237.6742 275.5406 557107.2686 9.9550 10.0160 PRESSURE: 198720 226.908 -160.564 -50.8463 -215.305 240.385 -12.3786 -25.2766 100.342 -165.601 GPRESSURE: 198720 228.39 -142.728 -5.49332 -238.904 266.633 41.5062 -69.9353 34.3162 -78.1774 PRESSAVG: 198720 124.9 -30.1614 -89.5088 -61.9522 11.4804 -56.9123 -79.8457 85.1944 -161.087 GPRESSAVG: 198720 122.856 -37.4506 -95.8223 -60.1576 12.7405 -56.1213 -78.8259 76.9792 -158.51 TIMING: 198720 CPU: 603.814, 0.00296818/step Wall: 603.814, 0.00296818/step, 0.248404 hours remaining, 208.621094 MB of memory in use. ENERGY: 198720 710.6800 2003.0221 1994.8699 120.4461 -206364.2256 18105.3964 107.3792 0.0000 34299.8504 -149022.5816 299.5491 -183322.4319 -148931.6079 298.7848 100.5639 138.9485 557184.7655 -8.2356 -7.6380 PRESSURE: 198760 190.366 -89.0378 -132.943 -171.509 -51.9246 33.653 -100.975 137.506 -67.1836 GPRESSURE: 198760 210.115 -67.0492 -131.108 -131.203 17.2519 13.2929 -109.845 146.381 -56.4807 PRESSAVG: 198760 10.2586 45.4697 -167.115 -18.3597 1.40028 51.4224 -125.901 148.127 -19.766 GPRESSAVG: 198760 11.0279 59.3487 -159.992 -16.5207 8.84436 41.4209 -130.464 167.971 -27.8214 TIMING: 198760 CPU: 603.932, 0.00294885/step Wall: 603.932, 0.00294885/step, 0.246753 hours remaining, 208.621094 MB of memory in use. ENERGY: 198760 755.1565 2048.7849 1991.8958 113.3117 -206715.1117 18217.9080 110.3802 0.0000 34360.7419 -149116.9329 300.0809 -183477.6748 -149017.2867 299.8290 23.7525 56.9622 556916.5374 -2.7024 -2.6497 PRESSURE: 198800 34.8037 112.733 -175.935 54.8129 -102.695 -52.8521 -198.399 36.9333 -97.0449 GPRESSURE: 198800 63.2368 68.3813 -228.981 -80.5558 12.4448 -13.8712 -151.648 99.8809 -124.165 PRESSAVG: 198800 130.425 -10.3553 -95.9044 -97.0662 79.823 -58.8838 -88.2431 41.6196 -154.361 GPRESSAVG: 198800 132.593 -18.8001 -99.8769 -101.802 74.7829 -50.7451 -93.3926 31.6389 -151.492 TIMING: 198800 CPU: 604.049, 0.0029375/step Wall: 604.049, 0.0029375/step, 0.245771 hours remaining, 208.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 198800 738.8877 2051.6330 1983.9098 110.0825 -206485.6634 17912.0669 109.8968 0.0000 34427.0115 -149152.1753 300.6597 -183579.1868 -149050.9432 300.9728 -54.9788 -16.1611 557541.1511 18.6291 18.6280 PRESSURE: 198840 -11.7609 -40.1069 209.916 -102.018 -204.966 146.193 59.426 89.2634 -75.3017 GPRESSURE: 198840 8.81824 -82.635 202.206 -28.6902 -168.239 132.441 29.4229 177.829 -27.3326 PRESSAVG: 198840 42.1986 -45.1319 75.795 -99.28 -129.407 124.604 -24.5234 143.604 72.6344 GPRESSAVG: 198840 33.1353 -45.1928 71.2673 -92.1855 -126.676 126.149 -17.5304 145.868 77.2668 TIMING: 198840 CPU: 604.166, 0.00292967/step Wall: 604.166, 0.00292967/step, 0.245083 hours remaining, 208.621094 MB of memory in use. ENERGY: 198840 762.7984 2068.3899 1974.5923 112.5221 -206223.8016 17919.6009 119.8250 0.0000 34148.6114 -149117.4615 298.2283 -183266.0729 -149017.6906 299.3556 -97.3428 -62.2512 557707.6171 -4.8580 -5.4247 PRESSURE: 198880 93.0097 10.2059 -160.295 -16.4375 -82.9228 -45.545 -248.996 -122.963 196.83 GPRESSURE: 198880 87.5497 56.1564 -19.0859 -71.4057 -13.2833 -85.4844 -197.838 -118.607 242.258 PRESSAVG: 198880 -40.2413 -2.09202 33.6629 -46.6188 21.0757 -40.4079 -82.6125 -119.407 34.9479 GPRESSAVG: 198880 -39.5749 -1.58392 38.4777 -50.6601 18.4471 -41.8177 -87.4519 -123.246 38.3343 TIMING: 198880 CPU: 604.283, 0.00290603/step Wall: 604.283, 0.00290603/step, 0.243073 hours remaining, 208.621094 MB of memory in use. ENERGY: 198880 704.0998 2092.1105 1971.5368 126.6003 -206317.3158 17995.4231 111.4351 0.0000 34322.3756 -148993.7346 299.7458 -183316.1102 -148890.8799 298.7478 68.9722 105.5081 557036.8089 5.2607 5.7355 PRESSURE: 198920 103.812 -82.5206 204.008 -63.8376 -354.702 33.4756 79.6837 -20.1593 -173.671 GPRESSURE: 198920 135.198 -10.6959 200.53 -49.0875 -281.909 -75.3815 75.5971 56.2561 -178.521 PRESSAVG: 198920 62.2813 -12.4669 74.3487 -23.6535 -83.5908 -8.05562 -39.0969 -81.6891 9.22373 GPRESSAVG: 198920 67.56 -5.17042 67.6309 -34.1247 -79.9801 -5.62696 -31.383 -82.2253 0.467726 TIMING: 198920 CPU: 604.399, 0.00291484/step Wall: 604.399, 0.00291484/step, 0.243778 hours remaining, 208.621094 MB of memory in use. ENERGY: 198920 720.9342 2156.5114 1942.4133 112.4266 -206021.9061 17621.5997 109.3361 0.0000 34425.3206 -148933.3642 300.6449 -183358.6849 -148840.7318 299.6030 -141.5205 -108.4106 557708.8664 -4.0286 -3.9841 PRESSURE: 198960 -255.493 -69.1814 99.6376 5.35135 -237.055 79.5424 -2.57198 62.9143 -347.986 GPRESSURE: 198960 -238.714 -98.5633 148.009 14.979 -143.314 42.775 -110.16 36.3667 -342.206 PRESSAVG: 198960 -79.2676 28.8465 170.636 81.8808 -2.9162 -99.1008 54.3223 -141.512 -25.4394 GPRESSAVG: 198960 -83.8545 23.4389 178.523 83.5496 -7.67015 -100.097 44.8682 -130.576 -16.8455 TIMING: 198960 CPU: 604.517, 0.00293281/step Wall: 604.517, 0.00293281/step, 0.245248 hours remaining, 208.621094 MB of memory in use. ENERGY: 198960 710.5868 2036.7180 1981.7237 126.0358 -205699.8186 17274.3529 116.5100 0.0000 34661.3885 -148792.5029 302.7065 -183453.8914 -148686.0573 301.1610 -280.1778 -241.4112 558100.8237 -35.8744 -36.1234 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 199000 WRITING COORDINATES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 199000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 199000 79.6671 -26.4367 223.838 37.7619 204.827 217.021 184.693 286.173 198.124 GPRESSURE: 199000 99.0805 87.0249 227.165 76.7545 254.546 157.554 107.401 321.792 241.9 PRESSAVG: 199000 -102.69 -15.2332 102.828 53.7164 133.897 80.7512 28.7128 122.146 8.05325 GPRESSAVG: 199000 -96.6375 -8.83745 103.803 63.267 137.074 82.9152 30.1141 106.756 -2.09525 TIMING: 199000 CPU: 604.653, 0.00340521/step Wall: 604.653, 0.00340521/step, 0.284713 hours remaining, 208.746094 MB of memory in use. ENERGY: 199000 751.6234 2063.1673 1981.0050 111.7443 -206237.9995 18125.3898 121.4881 0.0000 34300.9922 -148782.5895 299.5591 -183083.5816 -148691.3931 300.5223 160.8726 198.5089 557267.0733 13.0867 12.7805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 199000 PRESSURE: 199040 113.696 -33.6051 1.75191 14.9448 167.607 45.1257 -23.9003 166.446 -172.976 GPRESSURE: 199040 113.528 51.5251 -48.1313 -39.8027 245.867 -39.9137 63.4535 86.1534 -155.213 PRESSAVG: 199040 64.7845 -56.7154 77.1588 3.58347 171.55 -7.20455 39.0553 79.2526 -3.60909 GPRESSAVG: 199040 63.351 -53.7277 62.7574 -1.25231 164.605 -4.47967 43.3058 86.4538 2.40289 TIMING: 199040 CPU: 604.773, 0.00299791/step Wall: 604.773, 0.00299791/step, 0.250625 hours remaining, 208.746094 MB of memory in use. ENERGY: 199040 729.4081 2059.4760 1990.0356 123.8846 -206066.6356 17807.8266 118.3154 0.0000 34471.3243 -148766.3651 301.0466 -183237.6894 -148663.5013 300.2895 36.1091 68.0608 557263.7924 77.5752 76.7863 PRESSURE: 199080 -149.647 72.9895 51.301 59.4442 100.699 103.495 86.0026 211.858 122.758 GPRESSURE: 199080 -66.2965 41.7762 29.9999 80.0959 135.167 91.8171 120.982 122.708 107.102 PRESSAVG: 199080 -200.968 -42.1753 38.7237 -28.6777 60.9949 -1.64523 39.3996 130.714 34.453 GPRESSAVG: 199080 -201.779 -51.6854 47.7504 -26.2514 62.9775 -17.0065 35.0425 131.867 33.2136 TIMING: 199080 CPU: 604.889, 0.00289797/step Wall: 604.889, 0.00289797/step, 0.242238 hours remaining, 208.746094 MB of memory in use. ENERGY: 199080 733.7951 2000.2189 1993.8857 108.4507 -205769.3321 17731.6527 115.5029 0.0000 34301.3304 -148784.4956 299.5620 -183085.8260 -148689.4392 299.6638 24.6032 58.6576 557291.8402 -35.1734 -35.1960 PRESSURE: 199120 -213.73 37.9782 -39.067 27.3653 -249.931 -119.273 134.035 7.83539 -223.22 GPRESSURE: 199120 -163.339 18.6331 -57.8544 43.0849 -248.253 -108.474 112.982 116.819 -177.443 PRESSAVG: 199120 -99.1292 12.1103 -27.5635 1.96409 -37.1112 21.6425 84.8831 128.192 113.879 GPRESSAVG: 199120 -102.298 6.95937 -19.7013 3.07309 -42.591 31.7449 81.2917 123.548 121.482 TIMING: 199120 CPU: 605.005, 0.00291843/step Wall: 605.005, 0.00291843/step, 0.243916 hours remaining, 208.746094 MB of memory in use. ENERGY: 199120 752.2110 2057.7795 1974.7285 123.6407 -205708.9489 17541.9803 126.2193 0.0000 34351.8337 -148780.5559 300.0031 -183132.3896 -148690.1145 300.3682 -228.9600 -196.3450 557623.2975 -7.4537 -7.8024 PRESSURE: 199160 -12.0313 15.9758 -1.22727 -45.1148 -217.592 221.883 67.824 199.073 -26.4166 GPRESSURE: 199160 65.3017 -43.6002 80.6989 29.4636 -184.284 163.14 16.0777 202.5 -34.4256 PRESSAVG: 199160 -17.2955 -76.8406 -135.048 -119.286 -108.265 -104.826 -12.9625 -44.8238 -55.5825 GPRESSAVG: 199160 -21.7922 -79.2124 -134.847 -104.702 -95.6465 -103.254 3.234 -34.9211 -63.3345 TIMING: 199160 CPU: 605.123, 0.00292824/step Wall: 605.123, 0.00292824/step, 0.244703 hours remaining, 208.746094 MB of memory in use. ENERGY: 199160 739.7687 2083.7643 1991.5875 113.3519 -205957.6571 17738.7420 122.0238 0.0000 34394.4993 -148773.9196 300.3757 -183168.4189 -148677.7543 299.9538 -85.3468 -51.1360 556974.6983 -60.3811 -60.2577 PRESSURE: 199200 101.178 -23.5563 112.188 -36.6228 65.0523 226.774 66.4476 105.724 -228.586 GPRESSURE: 199200 134.991 -24.4353 181.538 -10.9876 56.6649 137.071 10.4206 193.103 -163.167 PRESSAVG: 199200 110.559 97.4427 72.2725 68.5791 33.1055 107.007 82.2949 36.6469 -182.57 GPRESSAVG: 199200 114.694 93.9573 71.3832 62.4031 29.6848 109.958 71.9752 22.7514 -181.975 TIMING: 199200 CPU: 605.239, 0.00292225/step Wall: 605.239, 0.00292225/step, 0.244171 hours remaining, 208.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 199200 714.1071 2031.9823 1954.2504 102.1838 -205927.8142 17802.7029 118.8332 0.0000 34399.1027 -148804.6518 300.4159 -183203.7545 -148704.5143 299.8363 -20.7855 9.4963 557453.8141 -12.9684 -12.5321 PRESSURE: 199240 250.856 151.276 -47.6404 162.314 342.719 308.024 -136.183 140.284 299.464 GPRESSURE: 199240 321.649 158.474 -20.8732 96.2339 361.321 272.977 -93.0313 162.044 305.885 PRESSAVG: 199240 46.501 11.8325 46.831 -6.80395 4.57642 224.772 -34.3582 72.4021 49.0516 GPRESSAVG: 199240 48.1061 19.911 43.3968 -11.0515 0.98756 225.085 -32.2178 72.0564 51.0548 TIMING: 199240 CPU: 605.355, 0.00289883/step Wall: 605.355, 0.00289883/step, 0.242181 hours remaining, 208.746094 MB of memory in use. ENERGY: 199240 755.7846 2121.9061 1967.9021 115.2500 -206419.3230 18144.6479 119.2812 0.0000 34405.0569 -148789.4941 300.4679 -183194.5510 -148691.1246 299.6941 297.6796 329.6181 555995.3036 33.3763 33.3828 PRESSURE: 199280 65.8577 78.2734 -4.55183 117.581 159.24 153.889 -147.816 70.6225 -129.368 GPRESSURE: 199280 88.8225 55.2036 2.3611 74.529 201.194 157.362 -173.705 70.9925 -95.4708 PRESSAVG: 199280 30.7158 15.2396 -9.41146 60.2283 52.1296 162.835 -131.606 24.9386 -71.5267 GPRESSAVG: 199280 30.0342 18.3451 -3.07114 55.7629 55.001 163.049 -136.173 25.03 -73.3039 TIMING: 199280 CPU: 605.471, 0.00288793/step Wall: 605.471, 0.00288793/step, 0.241239 hours remaining, 208.746094 MB of memory in use. ENERGY: 199280 778.3098 2078.4576 1977.6536 129.0836 -206252.5084 17979.7762 116.9491 0.0000 34398.0752 -148794.2034 300.4069 -183192.2786 -148699.7804 299.8285 31.9096 64.8486 557217.4063 3.7729 3.9104 PRESSURE: 199320 225.012 -170.484 112.916 -81.0102 258.737 -10.8712 33.3415 -32.9939 42.2656 GPRESSURE: 199320 282.577 -160.003 57.0729 -68.8762 275.135 133.282 40.0712 -9.3031 74.5078 PRESSAVG: 199320 -27.7356 4.84431 55.5593 65.5021 127.744 79.4374 -54.1604 39.9653 -127.453 GPRESSAVG: 199320 -23.9791 -4.64451 36.776 76.575 128.332 69.085 -44.2047 48.9205 -132.272 TIMING: 199320 CPU: 605.587, 0.0028922/step Wall: 605.587, 0.0028922/step, 0.241563 hours remaining, 208.746094 MB of memory in use. ENERGY: 199320 672.5808 2067.6282 1994.8480 127.1351 -206484.5497 18165.5032 120.6377 0.0000 34358.6810 -148977.5358 300.0629 -183336.2167 -148879.9143 299.2893 175.3385 210.7400 556995.5529 -9.1481 -9.3064 PRESSURE: 199360 109.91 -15.674 12.5914 107.236 127.362 35.7897 -0.532445 77.4088 129.698 GPRESSURE: 199360 168.153 20.5438 40.1775 45.963 140.571 35.1499 101.761 12.7558 158.752 PRESSAVG: 199360 42.5402 17.3509 84.7636 125.927 -50.7432 16.2127 34.3132 40.9539 150.865 GPRESSAVG: 199360 42.0832 27.1935 90.3551 106.879 -53.0434 17.8816 28.6885 42.9336 154.558 TIMING: 199360 CPU: 605.704, 0.00293137/step Wall: 605.704, 0.00293137/step, 0.244802 hours remaining, 208.746094 MB of memory in use. ENERGY: 199360 737.3432 2061.3277 1987.8963 114.3418 -206383.6465 17876.6140 117.4993 0.0000 34458.8812 -149029.7431 300.9380 -183488.6242 -148929.2618 299.2286 122.3232 155.8254 555557.7477 47.5541 47.8659 PRESSURE: 199400 -165.778 -44.1618 -202.703 27.7909 -130.104 -83.6097 -110.983 -50.9313 57.0859 GPRESSURE: 199400 -108.475 -92.0648 -244.951 14.2492 -126.612 -25.8519 -156.893 -91.0579 104.607 PRESSAVG: 199400 -66.5532 -10.6202 4.51808 85.4292 -60.2193 -14.0667 44.4991 14.9396 123.368 GPRESSAVG: 199400 -65.394 -20.3141 2.4343 102.944 -65.3568 -17.8641 46.2706 2.2071 127.339 TIMING: 199400 CPU: 605.821, 0.00293244/step Wall: 605.821, 0.00293244/step, 0.244859 hours remaining, 208.746094 MB of memory in use. ENERGY: 199400 760.1442 2044.5755 1981.6907 111.7912 -206024.4951 17758.4659 117.6552 0.0000 34274.0084 -148976.1640 299.3234 -183250.1724 -148877.8192 299.8031 -79.5986 -43.4933 556500.6808 -1.1348 -1.1372 PRESSURE: 199440 -126.444 -166.126 -111.177 -111.745 -130.702 -121.756 -42.7474 -128.034 179.326 GPRESSURE: 199440 -77.6363 -165.287 -132.858 -152.047 -39.9749 -29.8784 29.1728 -172.862 138.259 PRESSAVG: 199440 -132.644 -81.7607 -173.799 -11.581 102.322 -134.336 -77.7604 -126.545 -48.6046 GPRESSAVG: 199440 -138.016 -84.9166 -165.112 -15.0514 111.479 -121.438 -85.0917 -126.952 -52.6808 TIMING: 199440 CPU: 605.938, 0.00292465/step Wall: 605.938, 0.00292465/step, 0.244175 hours remaining, 208.746094 MB of memory in use. ENERGY: 199440 709.9667 2111.2574 1972.0923 115.8335 -205967.5668 17730.4499 119.7610 0.0000 34266.6182 -148941.5878 299.2589 -183208.2060 -148852.9028 299.4798 -25.9400 6.8826 556106.3770 -26.3089 -26.4059 PRESSURE: 199480 -106.333 122.137 -94.0322 115.093 117.389 -64.9054 -2.00216 -58.5731 35.8984 GPRESSURE: 199480 -26.465 139.373 -123.086 115.183 148.348 -57.2423 -25.9566 48.7408 21.2038 PRESSAVG: 199480 -30.3301 -130.287 -130.216 -108.866 15.0262 -17.0088 -61.6421 -15.0997 31.9838 GPRESSAVG: 199480 -26.6681 -125.845 -137.324 -109.852 7.84516 -21.0373 -55.2165 -8.95138 35.1944 TIMING: 199480 CPU: 606.056, 0.00294826/step Wall: 606.056, 0.00294826/step, 0.246114 hours remaining, 208.746094 MB of memory in use. ENERGY: 199480 712.7948 2079.2017 1992.4907 112.0278 -206023.1394 17740.9242 122.3703 0.0000 34329.3296 -148934.0002 299.8066 -183263.3298 -148840.5597 298.5242 15.6515 47.6954 556178.9866 5.5600 5.4572 PRESSURE: 199520 25.2971 18.2482 -220.713 -21.6866 79.0436 27.1118 -130.604 73.2237 12.841 GPRESSURE: 199520 54.848 1.53904 -178.089 -17.2035 140.058 2.19853 -137.227 97.4188 50.0989 PRESSAVG: 199520 -88.5244 85.2443 -122.883 62.9974 112.176 77.115 -16.2652 77.5757 -98.8703 GPRESSAVG: 199520 -87.3036 77.6749 -113.828 65.8931 114.086 78.1675 -20.973 84.6431 -101.796 TIMING: 199520 CPU: 606.172, 0.00288694/step Wall: 606.172, 0.00288695/step, 0.240964 hours remaining, 208.746094 MB of memory in use. ENERGY: 199520 754.1465 2088.4347 1971.0325 118.7234 -206224.7689 17936.1194 114.8903 0.0000 34372.0435 -148869.3785 300.1796 -183241.4220 -148777.4305 299.5179 39.0606 81.6684 556200.6944 -25.0730 -25.0044 PRESSURE: 199560 329.791 4.44601 -365.124 -88.1977 369.032 1.09916 -294.449 41.2386 -65.5317 GPRESSURE: 199560 372.945 32.2942 -383.569 -106.407 373.466 -86.1765 -273.863 118.358 -0.893424 PRESSAVG: 199560 133.945 -1.48309 -219.544 -70.8268 1.77931 -66.6648 -153.411 -9.22488 -29.557 GPRESSAVG: 199560 129.827 10.8103 -215.009 -75.1614 6.67643 -70.8383 -155.611 -14.7642 -29.9083 TIMING: 199560 CPU: 606.289, 0.00294008/step Wall: 606.289, 0.00294008/step, 0.245366 hours remaining, 208.746094 MB of memory in use. ENERGY: 199560 688.2401 2066.9383 1980.5452 125.1227 -206073.4210 17937.9350 109.4781 0.0000 34361.8700 -148803.2916 300.0908 -183165.1617 -148705.9996 298.9787 211.0971 248.5058 556243.4959 35.3892 35.5316 PRESSURE: 199600 1.89993 69.0985 28.1894 -38.4857 5.96016 77.5579 129.443 57.7597 143.172 GPRESSURE: 199600 11.5673 68.5508 86.118 -35.1067 68.1595 34.7962 50.8481 115.63 185.428 PRESSAVG: 199600 82.0179 110.989 -152.726 2.7245 25.3853 33.5339 -72.9285 48.5341 -163.459 GPRESSAVG: 199600 80.5159 108.946 -166.438 -2.58425 25.5893 39.3684 -71.8175 51.8517 -161.732 TIMING: 199600 CPU: 606.405, 0.00289343/step Wall: 606.405, 0.00289343/step, 0.241441 hours remaining, 208.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 199600 754.5444 2089.7364 1967.2714 122.6795 -206170.0889 17873.8353 100.2330 0.0000 34498.0171 -148763.7718 301.2798 -183261.7889 -148676.3659 299.9841 50.3442 88.3850 555895.7976 -18.6853 -18.5424 PRESSURE: 199640 79.7344 65.3539 -41.8449 -48.354 69.1084 65.0239 101.83 -13.0866 216.576 GPRESSURE: 199640 122.637 78.6008 44.8832 -35.5581 107.14 -15.9849 25.0918 40.7441 237.057 PRESSAVG: 199640 27.9985 131.963 -141.094 23.2798 -62.6789 95.1638 -11.6844 42.3307 41.6703 GPRESSAVG: 199640 27.8356 142.735 -130.527 30.9222 -64.0726 87.5253 -14.8215 36.5926 43.2469 TIMING: 199640 CPU: 606.521, 0.00291073/step Wall: 606.521, 0.00291073/step, 0.242852 hours remaining, 208.746094 MB of memory in use. ENERGY: 199640 720.6016 2081.0571 1978.0313 102.5225 -205663.6427 17780.8097 108.1211 0.0000 34209.7564 -148682.7431 298.7623 -182892.4995 -148586.6211 300.1463 121.8061 155.6113 556897.6094 2.3299 2.3367 PRESSURE: 199680 175.444 380.053 -162.507 289.235 -216.083 -20.4789 -36.8975 -143.153 -230.047 GPRESSURE: 199680 186.723 498.112 -56.4528 273.097 -153.205 21.9731 -99.654 -62.8954 -203.905 PRESSAVG: 199680 50.5308 212.775 12.8588 104.738 -71.3848 97.8375 154.96 -19.9274 -1.36353 GPRESSAVG: 199680 54.5879 211.245 7.51971 100.744 -69.3961 104.074 160.742 -25.5106 -7.3541 TIMING: 199680 CPU: 606.637, 0.00289239/step Wall: 606.637, 0.00289239/step, 0.241289 hours remaining, 208.746094 MB of memory in use. ENERGY: 199680 749.3282 2040.5017 1973.8657 115.7208 -205709.0680 17620.2284 117.1388 0.0000 34364.8175 -148727.4670 300.1165 -183092.2844 -148623.6584 299.2781 -90.2287 -56.7956 557225.9674 -7.4059 -7.3874 PRESSURE: 199720 -180.34 158.769 -15.6734 143.775 -382.179 185.032 38.618 96.9175 28.4084 GPRESSURE: 199720 -159.438 109.043 -0.1639 138.375 -360.161 180.223 -41.788 83.7535 77.1162 PRESSAVG: 199720 125.146 130.315 -27.7966 82.95 -143.315 216.601 53.6943 110.12 -49.9713 GPRESSAVG: 199720 125.797 120.72 -24.3636 79.5662 -150.392 214.912 46.3219 112.956 -44.4607 TIMING: 199720 CPU: 606.753, 0.00291068/step Wall: 606.753, 0.00291068/step, 0.242783 hours remaining, 208.746094 MB of memory in use. ENERGY: 199720 778.8453 2110.5404 1969.7757 114.0310 -205602.8343 17433.9526 122.7322 0.0000 34356.3698 -148716.5874 300.0427 -183072.9572 -148614.3164 299.5096 -178.0369 -147.4943 557180.4968 -22.7133 -23.0184 PRESSURE: 199760 -251.522 -92.616 -64.2757 -104.513 -228.768 217.846 17.9221 147.306 45.8682 GPRESSURE: 199760 -228.329 -66.9357 -40.0344 -146.01 -188.024 68.0301 56.4824 184.122 83.4551 PRESSAVG: 199760 -140.987 94.9041 -20.2886 82.7784 -69.0988 124.543 53.2172 45.1334 123.938 GPRESSAVG: 199760 -144.598 95.5973 -24.241 80.2186 -66.5585 124.8 60.781 47.9783 125.259 TIMING: 199760 CPU: 606.87, 0.00291101/step Wall: 606.87, 0.00291101/step, 0.242778 hours remaining, 208.746094 MB of memory in use. ENERGY: 199760 745.7325 2079.0855 1966.0453 116.1545 -205760.9514 17562.1314 119.7602 0.0000 34455.8747 -148716.1674 300.9117 -183172.0420 -148618.8196 300.0506 -144.8074 -110.9658 557093.5155 -28.7162 -28.6323 PRESSURE: 199800 -278.257 -16.688 -195.033 18.8952 -99.0656 68.007 -118.596 -25.8173 -125.793 GPRESSURE: 199800 -252.045 -122.133 -97.3125 91.4883 -87.5975 110.985 -151.287 -34.8182 -72.2739 PRESSAVG: 199800 -94.1309 -60.2818 -58.0822 -36.0499 -64.9951 203.67 18.1988 119.424 75.5143 GPRESSAVG: 199800 -96.2444 -64.3807 -46.7445 -30.438 -62.6426 194.985 18.6772 120.859 76.7786 TIMING: 199800 CPU: 606.987, 0.00293872/step Wall: 606.987, 0.00293872/step, 0.245057 hours remaining, 208.746094 MB of memory in use. ENERGY: 199800 762.8002 2069.0880 2000.3000 118.6951 -205682.0143 17563.6724 122.6008 0.0000 34317.6406 -148727.2173 299.7045 -183044.8579 -148633.0992 300.2376 -167.7053 -137.3054 557033.7339 -27.8706 -27.3695 PRESSURE: 199840 -138.922 -73.4739 -263.516 -95.6588 -115.06 -123.743 -176.971 -132.678 -147.024 GPRESSURE: 199840 -135.166 -111.585 -257.423 -82.866 -94.3386 -82.498 -141.145 -119.459 -79.8482 PRESSAVG: 199840 -62.223 -85.5961 -137.534 -85.0848 -8.36057 97.1072 -56.6098 35.5491 -21.9592 GPRESSAVG: 199840 -57.7549 -81.9002 -150.318 -87.4041 -14.6796 107.02 -59.6796 30.0284 -20.8868 TIMING: 199840 CPU: 607.103, 0.00288624/step Wall: 607.103, 0.00288624/step, 0.240648 hours remaining, 208.746094 MB of memory in use. ENERGY: 199840 761.4617 2048.4202 1999.6372 122.2702 -205600.4419 17614.7795 120.0592 0.0000 34265.5363 -148668.2777 299.2495 -182933.8140 -148573.3546 299.4070 -133.6687 -103.1176 557659.3603 -30.8476 -31.1071 PRESSURE: 199880 -301.391 31.1469 41.677 -2.31658 -40.8956 49.3434 74.3709 135.489 -228.201 GPRESSURE: 199880 -221.103 88.968 10.5778 -34.4729 -73.9933 49.9556 79.4521 92.7175 -184.238 PRESSAVG: 199880 49.2693 23.7894 -53.0425 -2.61168 -41.7135 63.2602 9.79806 112.157 -23.5546 GPRESSAVG: 199880 43.3373 26.8553 -54.3556 -5.22504 -39.0261 60.3109 11.9151 123.667 -21.63 TIMING: 199880 CPU: 607.219, 0.00290486/step Wall: 607.219, 0.00290486/step, 0.242168 hours remaining, 208.746094 MB of memory in use. ENERGY: 199880 770.6238 2051.7309 2000.8701 122.9783 -205554.4830 17467.0072 128.1424 0.0000 34345.3795 -148667.7509 299.9467 -183013.1304 -148569.4483 299.7599 -190.1624 -159.7782 557735.2286 -5.3329 -5.7729 PRESSURE: 199920 -189.684 -26.6874 -130.28 -76.3346 158.085 -161.933 -100.407 -105.512 -329.509 GPRESSURE: 199920 -191.612 -86.0528 -152.083 -81.6496 263.366 -205.846 -28.3987 -130.588 -338.814 PRESSAVG: 199920 -83.4817 -46.9818 2.68847 -85.5165 118.573 -71.0111 41.4943 2.43332 -136.101 GPRESSAVG: 199920 -81.8836 -54.6547 20.6226 -80.3587 120.297 -90.2988 34.8425 2.94302 -139.041 TIMING: 199920 CPU: 607.335, 0.00288863/step Wall: 607.335, 0.00288863/step, 0.240783 hours remaining, 208.746094 MB of memory in use. ENERGY: 199920 730.3276 2108.7632 1965.0272 124.9267 -205954.4767 17711.7549 122.1353 0.0000 34501.9097 -148689.6320 301.3138 -183191.5418 -148588.6236 299.9366 -120.3691 -89.0200 557061.4504 -33.6698 -33.5425 PRESSURE: 199960 -107.291 57.0593 -10.1625 0.392443 420.966 -14.1067 -12.7 35.1541 -360.215 GPRESSURE: 199960 -46.5937 116.981 -46.395 -3.94684 405.002 90.5812 -65.3584 -23.4672 -312.47 PRESSAVG: 199960 -8.84865 39.6318 29.6877 -12.6456 349.357 -84.7097 39.7274 -31.2878 -225.118 GPRESSAVG: 199960 -6.8684 45.1037 16.3114 -16.9945 348.402 -69.1337 36.8143 -41.0152 -226.208 TIMING: 199960 CPU: 607.45, 0.00288791/step Wall: 607.45, 0.00288791/step, 0.240691 hours remaining, 208.746094 MB of memory in use. ENERGY: 199960 727.8023 2051.1932 1994.3114 114.2031 -205820.5123 17783.8399 122.7833 0.0000 34379.7955 -148646.5837 300.2473 -183026.3792 -148550.1798 301.1697 -15.5133 15.3126 556707.6954 38.4635 38.4422 PRESSURE: 200000 -175.532 100.777 -116.664 94.2072 -194.702 72.3818 -57.9871 32.3045 -221.292 GPRESSURE: 200000 -153.545 92.0082 -108.293 78.238 -129.757 91.5355 -19.4546 55.4718 -204.115 PRESSAVG: 200000 41.864 22.7439 -13.7761 -21.8105 150.256 -37.8133 10.3155 -30.4988 -113.752 GPRESSAVG: 200000 45.7551 17.5076 -18.4538 -15.0182 147.421 -40.3532 28.4067 -23.9061 -113.412 TIMING: 200000 CPU: 607.569, 0.00296911/step Wall: 607.569, 0.00296911/step, 0.247426 hours remaining, 208.746094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 748.0530 2066.9655 1981.6197 124.4357 -205419.0575 17556.5552 124.5809 0.0000 34200.7057 -148616.1418 298.6833 -182816.8475 -148529.4236 300.8924 -197.1753 -162.4723 558039.2790 26.1227 26.5883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 200040 134.122 58.106 -70.0059 119.947 261.087 246.452 -24.4449 202.6 94.1143 GPRESSURE: 200040 163.845 47.4984 -36.5981 96.3544 257.491 238.855 37.0718 212.16 167.097 PRESSAVG: 200040 40.7745 74.6416 -61.2088 113.528 -25.1474 297.71 -1.56532 244.963 -69.8104 GPRESSAVG: 200040 33.2514 74.8717 -55.4929 117.842 -25.4219 305.496 -6.53415 239.463 -63.9103 TIMING: 200040 CPU: 607.793, 0.00559129/step Wall: 607.793, 0.00559128/step, 0.465878 hours remaining, 208.746094 MB of memory in use. ENERGY: 200040 747.2192 2077.2402 2007.5640 126.7883 -206116.6410 18058.3182 112.7009 0.0000 34383.2033 -148603.6070 300.2771 -182986.8102 -148499.7988 300.8565 163.1077 196.1446 557303.6489 -18.0611 -18.6936 PRESSURE: 200080 181.208 -88.5357 -90.0398 27.7833 -239.546 146.978 -58.5068 78.9915 158.533 GPRESSURE: 200080 208.18 -186.713 -73.8876 52.8656 -167.331 148.987 -57.6831 25.9124 164.412 PRESSAVG: 200080 32.3832 5.40082 -103.567 89.9211 -73.4174 13.2328 -57.3648 -37.8355 89.9724 GPRESSAVG: 200080 31.4372 17.7019 -104.379 79.909 -65.6819 5.06018 -66.3651 -34.9007 82.6614 TIMING: 200080 CPU: 607.909, 0.00291797/step Wall: 607.909, 0.00291797/step, 0.243099 hours remaining, 208.746094 MB of memory in use. ENERGY: 200080 752.8648 2146.1794 1976.9629 121.9628 -206265.6782 18006.5985 110.2416 0.0000 34446.8103 -148704.0580 300.8326 -183150.8682 -148611.6931 300.7044 33.3984 68.4202 556899.1002 16.3127 16.1389 PRESSURE: 200120 -5.84137 -158.014 53.7856 -10.3575 -285.069 -216.085 101.248 -222.999 16.0247 GPRESSURE: 200120 50.6814 -178.626 90.25 0.600308 -245.911 -213.98 97.8164 -251.73 4.83566 PRESSAVG: 200120 -5.91853 -128.653 -18.0916 8.17444 17.6913 -106.29 12.8824 -138.619 76.381 GPRESSAVG: 200120 -0.201487 -143.639 -19.1304 13.3566 13.8623 -90.9735 21.4781 -145.969 74.4218 TIMING: 200120 CPU: 608.026, 0.0029252/step Wall: 608.026, 0.0029252/step, 0.24367 hours remaining, 208.746094 MB of memory in use. ENERGY: 200120 738.9736 2138.9869 1989.3992 113.3296 -205929.5890 17693.6572 115.9471 0.0000 34430.1037 -148709.1918 300.6867 -183139.2954 -148615.6205 300.5188 -91.6287 -63.4647 557668.8736 29.3846 29.3609 PRESSURE: 200160 108.926 -133.729 -179.706 3.63955 -116.17 -34.2548 -16.9631 -39.9456 -282.136 GPRESSURE: 200160 138.408 -129.09 -121.838 36.2496 -126.149 -49.8307 -88.4614 -54.638 -202.967 PRESSAVG: 200160 109.64 -133.778 -52.0509 7.68732 -89.0845 -98.5355 51.5328 -101.689 -19.1029 GPRESSAVG: 200160 107.295 -125.285 -48.7007 11.7065 -90.8299 -110.909 46.6108 -98.1626 -14.6826 TIMING: 200160 CPU: 608.144, 0.00294511/step Wall: 608.144, 0.00294511/step, 0.245295 hours remaining, 208.746094 MB of memory in use. ENERGY: 200160 742.1736 2063.1578 2000.1981 129.5356 -205486.6430 17482.7799 110.0386 0.0000 34259.7905 -148698.9690 299.1993 -182958.7595 -148600.2346 300.0578 -96.4602 -63.5693 557080.8197 0.4843 0.5943 PRESSURE: 200200 131.838 -100.53 -86.9923 -55.5862 -180.492 -72.4248 75.3768 -25.2555 -440.397 GPRESSURE: 200200 149.845 -60.2375 -186.571 -29.3809 -172.858 -56.7553 45.8633 -66.4493 -380.654 PRESSAVG: 200200 51.9042 -129.207 -249.529 -27.3839 49.4278 7.25738 -75.9097 23.398 -67.2134 GPRESSAVG: 200200 56.2849 -135.815 -260.87 -35.7067 44.2006 9.88451 -63.4979 25.2611 -66.1748 TIMING: 200200 CPU: 608.261, 0.00292951/step Wall: 608.261, 0.00292952/step, 0.243964 hours remaining, 208.746094 MB of memory in use. ENERGY: 200200 765.6954 2087.3654 2037.5503 101.6969 -205621.1583 17546.2344 112.1727 0.0000 34198.4007 -148772.0423 298.6631 -182970.4430 -148678.9412 299.3454 -163.0170 -134.5559 557493.0620 11.3729 11.4369 PRESSURE: 200240 92.0118 -158.443 -120.146 -130.085 -75.3634 -244.97 19.1972 -80.879 -179.073 GPRESSURE: 200240 140.18 -203.945 -153.177 -116.79 -97.5883 -270.795 25.6141 -86.3044 -113.849 PRESSAVG: 200240 228.234 -104.445 -48.6548 -81.0314 -35.8956 -68.6921 85.9794 31.334 -206.952 GPRESSAVG: 200240 222.569 -96.2582 -38.8811 -81.2466 -27.4499 -60.5652 74.2397 25.851 -209.606 TIMING: 200240 CPU: 608.378, 0.00293019/step Wall: 608.378, 0.00293019/step, 0.243987 hours remaining, 208.746094 MB of memory in use. ENERGY: 200240 760.0741 2040.8587 2011.2196 123.1683 -206077.2254 17779.0729 107.4625 0.0000 34584.7377 -148670.6315 302.0371 -183255.3693 -148579.0460 299.6373 -54.1415 -23.7524 556856.7207 -4.8709 -4.8291 PRESSURE: 200280 60.1792 14.5179 -200.114 -5.54517 102.278 -111.538 -93.4456 25.16 170.751 GPRESSURE: 200280 63.564 12.2539 -141.572 -60.6751 93.1636 -159.328 -172.564 62.9026 282.238 PRESSAVG: 200280 113.228 -111.412 -183.49 -99.0952 12.1051 -176.074 -45.8386 -22.4702 -140.187 GPRESSAVG: 200280 116.425 -113.998 -183.409 -103.911 8.91833 -194.799 -43.6097 -18.0843 -137.94 TIMING: 200280 CPU: 608.495, 0.00292005/step Wall: 608.495, 0.00292005/step, 0.243111 hours remaining, 208.746094 MB of memory in use. ENERGY: 200280 752.1234 2006.0249 2015.8670 128.5863 -206008.5077 18058.1567 120.5703 0.0000 34333.8333 -148593.3458 299.8459 -182927.1791 -148498.2795 300.8206 111.0696 146.3219 556512.0179 -4.9512 -4.1989 LDB: ============= START OF LOAD BALANCING ============== 611.905 LDB: ============== END OF LOAD BALANCING =============== 611.905 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 611.907 PRESSURE: 200320 712.794 -57.4006 199.164 -87.1189 8.51087 -218.486 206.873 -140.455 206.557 GPRESSURE: 200320 664.463 9.89947 186.521 -55.0228 72.253 -185.171 241.785 -155.317 286.635 PRESSAVG: 200320 151.188 -36.3904 -26.4323 -65.7216 -5.40389 -154.063 19.7171 -52.2806 -71.7435 GPRESSAVG: 200320 148.576 -35.0212 -17.9336 -67.7725 -0.0602555 -148.241 15.6769 -44.7038 -73.6151 TIMING: 200320 CPU: 608.614, 0.00296633/step Wall: 608.614, 0.00296633/step, 0.246931 hours remaining, 204.503906 MB of memory in use. ENERGY: 200320 746.9170 2125.9506 1982.6896 118.8736 -206300.5977 18052.0927 122.1493 0.0000 34511.6557 -148640.2693 301.3989 -183151.9250 -148544.3421 300.9343 309.2873 341.1170 555284.9667 24.6802 24.9668 PRESSURE: 200360 -103.4 110.121 -48.7829 90.9652 -117.779 -114.134 -17.3913 -35.5244 26.0103 GPRESSURE: 200360 -113.148 25.2415 32.6461 32.8165 -7.50467 -152.551 -10.8311 -30.387 37.3942 PRESSAVG: 200360 91.6294 56.2575 39.6182 31.5017 67.6272 -43.0941 61.4656 34.2125 -15.6297 GPRESSAVG: 200360 92.2137 52.4629 33.5059 33.3619 62.9302 -34.9399 66.5237 30.1375 -12.2316 TIMING: 200360 CPU: 608.73, 0.00289882/step Wall: 608.73, 0.00289882/step, 0.241278 hours remaining, 204.503906 MB of memory in use. ENERGY: 200360 764.0364 2105.2180 2009.1519 122.7769 -205835.1966 17671.0897 110.9918 0.0000 34416.0982 -148635.8336 300.5643 -183051.9319 -148541.0182 301.7577 -65.0560 -27.7528 556073.0106 47.8756 47.6374 LDB: ============= START OF LOAD BALANCING ============== 612.198 LDB: Largest compute 4827 load 0.028967 is 24.6% of average load 0.117683 LDB: Average compute 0.001714 is 1.5% of average load 0.117683 LDB: TIME 612.2 LOAD: AVG 0.117683 MAX 0.162496 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.504 MB LDB: TIME 612.2 LOAD: AVG 0.117683 MAX 0.162496 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.504 MB LDB: TIME 612.2 LOAD: AVG 0.117683 MAX 0.162496 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 612.202 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 612.206 PRESSURE: 200400 -127.922 29.855 -105.112 -4.8815 58.9952 -128.869 -59.6592 -106.962 33.5647 GPRESSURE: 200400 -58.7103 29.3571 -58.8702 2.55781 164.793 -125.984 -171.446 -162.457 -40.2941 PRESSAVG: 200400 -69.8418 52.8471 -41.9055 35.9018 12.2594 -33.6783 -6.56738 9.86136 -58.9931 GPRESSAVG: 200400 -70.022 49.6211 -49.6274 46.4957 12.9345 -31.1903 -8.87188 8.98288 -61.0761 TIMING: 200400 CPU: 608.855, 0.00313456/step Wall: 608.855, 0.00313456/step, 0.260865 hours remaining, 206.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200400 739.1969 2147.1178 1998.1927 119.1038 -205869.7755 17717.1793 111.8475 0.0000 34460.5392 -148576.5982 300.9525 -183037.1374 -148476.9385 300.4995 -11.7873 21.9296 556321.4308 -38.8585 -39.3879 PRESSURE: 200440 205.4 129.394 47.5096 101.994 116.523 -70.5635 118.116 3.50624 154.542 GPRESSURE: 200440 212.194 87.0305 17.6469 66.6634 193.456 -119.814 28.6306 87.7121 178.797 PRESSAVG: 200440 -36.0742 165.978 -13.3619 127.809 113.53 -69.728 33.0812 -20.1862 -61.7237 GPRESSAVG: 200440 -39.2412 166.446 -3.68164 120.228 113.842 -68.4036 32.4481 -28.1783 -58.4773 TIMING: 200440 CPU: 608.974, 0.00297905/step Wall: 608.974, 0.00297905/step, 0.24789 hours remaining, 206.054688 MB of memory in use. ENERGY: 200440 736.1917 2091.2396 2010.5239 123.9533 -205887.5941 17815.7975 114.6187 0.0000 34387.5138 -148607.7556 300.3147 -182995.2694 -148518.6220 300.5611 158.8218 194.8156 555883.2471 5.2441 5.3744 PRESSURE: 200480 -98.881 -69.0903 -11.4463 -60.5541 -246.546 -106.622 22.394 -152.02 50.6153 GPRESSURE: 200480 -62.6127 -83.4705 26.4145 -22.0713 -190.902 -146.074 -60.3789 -65.6107 60.0666 PRESSAVG: 200480 0.516064 -7.2043 -122.926 -13.5977 -38.3478 -80.709 -54.7454 -51.732 -67.6534 GPRESSAVG: 200480 1.65619 -2.98105 -123.592 -10.2284 -38.9648 -88.7861 -54.4694 -47.2222 -69.3988 TIMING: 200480 CPU: 609.09, 0.00289933/step Wall: 609.09, 0.00289933/step, 0.241224 hours remaining, 206.054688 MB of memory in use. ENERGY: 200480 778.1351 2083.5856 1978.1116 122.4091 -205828.0292 17709.0494 111.6007 0.0000 34507.7929 -148537.3450 301.3651 -183045.1378 -148445.3201 299.6103 -98.2706 -64.4827 556112.4951 -35.1617 -35.5691 PRESSURE: 200520 227.509 -37.1232 82.5839 -26.8756 -140.116 131.103 79.7651 24.8556 -74.7937 GPRESSURE: 200520 215.914 -8.76109 100.221 -28.5037 -97.712 73.4211 101.92 17.1373 1.3315 PRESSAVG: 200520 187.962 16.3108 -2.36057 22.5965 -119.926 -29.452 11.3271 -137.164 -55.7771 GPRESSAVG: 200520 188.451 15.791 -5.83584 17.8865 -121.49 -29.5083 14.4574 -137.53 -56.2 TIMING: 200520 CPU: 609.208, 0.00293284/step Wall: 609.208, 0.00293284/step, 0.24398 hours remaining, 206.054688 MB of memory in use. ENERGY: 200520 729.4294 2150.1717 2002.3037 119.4900 -205704.4813 17726.7613 116.6749 0.0000 34311.5039 -148548.1462 299.6509 -182859.6501 -148447.9411 301.2284 4.1996 39.8444 556428.8989 4.0864 3.5871 PRESSURE: 200560 -57.2064 68.5159 100.162 25.7944 -47.2869 -25.1545 12.0329 -47.5549 -44.6149 GPRESSURE: 200560 -101.488 121.102 154.412 -12.7475 44.7505 42.4059 -18.8392 -91.2083 11.8128 PRESSAVG: 200560 -29.1116 6.07615 -16.48 -6.19864 41.303 80.5325 -55.0291 15.8898 82.5914 GPRESSAVG: 200560 -27.9155 14.1086 -16.4794 -10.817 42.1691 88.8171 -56.5799 17.2436 79.4458 TIMING: 200560 CPU: 609.325, 0.00293089/step Wall: 609.325, 0.00293089/step, 0.243785 hours remaining, 206.054688 MB of memory in use. ENERGY: 200560 716.2793 2116.2748 1988.4035 134.2898 -205523.8092 17376.4472 121.7658 0.0000 34450.7424 -148619.6065 300.8669 -183070.3489 -148527.5197 300.8363 -49.7027 -14.9750 556392.9052 31.5943 31.2331 PRESSURE: 200600 -66.2901 -154.356 144.691 -207.79 -97.0473 159.044 -23.5246 130.73 402.484 GPRESSURE: 200600 -82.3388 -76.2887 118.067 -92.9874 15.7051 94.0321 8.42512 180.977 398.076 PRESSAVG: 200600 -88.5966 -92.8878 143.356 -138.283 -147.073 27.2696 4.66017 23.9526 176.004 GPRESSAVG: 200600 -89.9579 -101.485 146.185 -115.169 -145.865 12.6206 5.49119 28.4654 176.951 TIMING: 200600 CPU: 609.443, 0.00295212/step Wall: 609.443, 0.00295212/step, 0.245518 hours remaining, 206.054688 MB of memory in use. ENERGY: 200600 757.2641 2102.3153 2008.3296 117.3686 -206172.7767 17777.7652 128.8577 0.0000 34580.8687 -148700.0075 302.0033 -183280.8762 -148595.3627 301.1442 79.7155 110.4807 555894.8549 -19.8887 -19.6242 PRESSURE: 200640 60.9068 -9.5577 282.392 -68.8519 11.7876 -24.2882 120.35 -85.9241 376.476 GPRESSURE: 200640 31.2739 8.29089 232.11 21.4483 82.993 -16.0894 129.688 -32.2735 434.789 PRESSAVG: 200640 -101.119 60.6339 157.232 0.0516866 0.713283 85.1893 -13.6937 32.092 156.33 GPRESSAVG: 200640 -103.814 63.2352 151.16 -13.8499 0.385567 96.1943 -16.884 24.245 159.345 TIMING: 200640 CPU: 609.562, 0.00296925/step Wall: 609.562, 0.00296925/step, 0.246909 hours remaining, 206.054688 MB of memory in use. ENERGY: 200640 740.2564 2092.5445 1971.1970 109.6118 -206041.7567 17791.8908 117.6990 0.0000 34527.2414 -148691.3158 301.5350 -183218.5573 -148599.9333 300.6029 149.7236 183.0187 556181.9793 18.6414 18.6390 PRESSURE: 200680 -284.702 -123.798 149.035 -176.815 -259.972 211.595 6.34042 105.887 -132.762 GPRESSURE: 200680 -215.337 -138.893 175.74 -144.73 -267.341 146.078 4.5116 33.3044 -110.25 PRESSAVG: 200680 -123.268 -63.5831 140.946 -120.126 -96.6493 140.128 -14.6086 64.9997 125.68 GPRESSAVG: 200680 -119.816 -72.246 140.939 -117.987 -94.5772 125.462 -9.53646 66.9041 122.779 TIMING: 200680 CPU: 609.678, 0.00291407/step Wall: 609.678, 0.00291407/step, 0.242288 hours remaining, 206.054688 MB of memory in use. ENERGY: 200680 735.9005 2137.3973 1973.3218 133.5870 -205512.5819 17388.7402 109.9418 0.0000 34316.3454 -148717.3477 299.6932 -183033.6932 -148615.1390 300.3235 -225.8121 -197.6423 557682.0666 -31.4123 -30.5382 PRESSURE: 200720 124.951 225.16 10.4168 165.897 88.6178 216.225 -13.8755 145.775 172.497 GPRESSURE: 200720 178.47 166.947 -49.1456 181.953 65.0055 196.206 13.5754 109.093 236.557 PRESSAVG: 200720 96.3519 -1.65703 96.1968 -53.4374 -171.451 138.467 -1.0159 48.4976 62.1676 GPRESSAVG: 200720 101.079 2.19509 97.8077 -47.8758 -177.093 152.538 -11.8964 59.7132 62.7705 TIMING: 200720 CPU: 609.796, 0.00295116/step Wall: 609.796, 0.00295116/step, 0.24534 hours remaining, 206.054688 MB of memory in use. ENERGY: 200720 742.7303 2117.1497 1988.0216 116.9591 -206103.1293 17978.1429 110.9779 0.0000 34340.2286 -148708.9192 299.9018 -183049.1478 -148609.2239 299.9229 128.6884 160.0108 556243.7153 -4.3103 -4.4145 PRESSURE: 200760 264.853 -30.4689 -231.411 -28.5267 232.259 96.5178 -157.649 57.1907 162.783 GPRESSURE: 200760 267.077 -103.602 -243.242 70.2352 260.609 138.303 -126.629 51.3759 239.494 PRESSAVG: 200760 56.5261 43.8077 6.19774 7.4498 -54.0021 67.0327 42.8474 15.3751 -17.5859 GPRESSAVG: 200760 52.4074 45.9179 11.3822 3.95115 -54.2912 61.2227 43.6419 19.3017 -13.683 TIMING: 200760 CPU: 609.912, 0.00289652/step Wall: 609.912, 0.00289652/step, 0.240765 hours remaining, 206.054688 MB of memory in use. ENERGY: 200760 729.2381 2040.2912 2003.1721 110.3361 -206408.0804 18147.4122 109.5432 0.0000 34548.5582 -148719.5294 301.7212 -183268.0876 -148623.6365 300.7937 219.9647 255.7269 556192.4449 -5.0206 -5.1889 PRESSURE: 200800 198.938 6.09562 35.0786 33.3933 -23.2757 61.3056 117.4 -0.326777 -100.414 GPRESSURE: 200800 243.337 11.5597 -5.83897 71.9716 -10.7958 119.134 74.592 -144.65 -73.1082 PRESSAVG: 200800 63.3405 44.3976 -65.0199 64.8649 70.6754 61.1374 14.5507 13.8476 -36.1371 GPRESSAVG: 200800 66.3154 41.2307 -56.578 68.8243 70.9842 63.6961 13.5399 0.831439 -39.791 TIMING: 200800 CPU: 610.03, 0.00295212/step Wall: 610.03, 0.00295212/step, 0.245354 hours remaining, 206.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200800 688.4926 2145.0260 2002.6831 107.2517 -205841.4365 17768.6619 117.3139 0.0000 34267.8737 -148744.1337 299.2699 -183012.0074 -148641.4712 299.7308 25.0828 53.1443 556962.6880 32.6263 32.5029 PRESSURE: 200840 -12.2654 78.631 -16.1472 107.768 168.336 -116.02 110.698 -191.575 457.173 GPRESSURE: 200840 37.0443 61.6827 -29.4924 142.355 189.093 -136.741 121.06 -163.524 485.001 PRESSAVG: 200840 -53.3595 95.3513 -85.9384 133.147 92.059 -54.6891 28.3615 -130.644 -102.588 GPRESSAVG: 200840 -58.7215 107.276 -93.6833 113.978 99.9335 -58.4036 37.095 -124.735 -104.561 TIMING: 200840 CPU: 610.148, 0.00293842/step Wall: 610.148, 0.00293842/step, 0.244183 hours remaining, 206.054688 MB of memory in use. ENERGY: 200840 715.7853 2093.0194 1975.9420 110.9249 -206257.1832 18075.3223 106.4685 0.0000 34437.2616 -148742.4592 300.7492 -183179.7208 -148652.9200 299.9301 204.4144 237.0462 556643.1313 -21.2963 -21.1162 PRESSURE: 200880 117.592 58.2384 -310.458 98.0831 110.592 80.9825 -215.725 36.3282 180.155 GPRESSURE: 200880 158.516 33.0135 -297.084 193.663 166.017 156.719 -143.01 -13.9356 169.455 PRESSAVG: 200880 -32.0393 80.2869 -106.162 115.575 92.5359 -42.9647 -4.52822 -110.44 -76.5166 GPRESSAVG: 200880 -27.5946 74.6285 -111.902 125.009 90.0719 -39.6913 -5.20128 -120.955 -78.6687 TIMING: 200880 CPU: 610.264, 0.00291314/step Wall: 610.264, 0.00291314/step, 0.242049 hours remaining, 206.054688 MB of memory in use. ENERGY: 200880 724.4228 2100.5953 1978.1029 112.7120 -205991.0963 17792.1464 123.7457 0.0000 34427.0675 -148732.3037 300.6601 -183159.3712 -148633.1937 300.2643 136.1130 164.6629 557316.6127 -5.3400 -5.3971 PRESSURE: 200920 -46.8161 201.455 -183.938 254.189 218.207 -72.7023 -105.868 -33.3715 -211.081 GPRESSURE: 200920 -100.913 189.505 -240.803 306.228 317.367 -44.0014 -109.094 -105.763 -147.474 PRESSAVG: 200920 -93.5378 111.508 -284.396 151.028 236.335 -90.2943 -204.617 -88.8974 -141.304 GPRESSAVG: 200920 -99.4872 117.147 -287.164 143.599 234.804 -91.7928 -206.284 -81.7927 -133.939 TIMING: 200920 CPU: 610.38, 0.00288395/step Wall: 610.38, 0.00288395/step, 0.239592 hours remaining, 206.054688 MB of memory in use. ENERGY: 200920 713.0467 2082.2824 1980.0409 126.1882 -205874.1748 17716.1434 116.6621 0.0000 34341.9067 -148797.9043 299.9164 -183139.8111 -148700.5573 300.8669 -13.2301 22.9933 557871.2796 0.4976 0.4591 PRESSURE: 200960 -137.004 32.9275 50.1265 85.0543 -17.72 -119.667 136.083 -58.939 112.551 GPRESSURE: 200960 -40.6231 59.0608 5.12205 25.1706 28.7136 -126.826 186.352 -111.94 80.0785 PRESSAVG: 200960 72.9346 42.2003 -118.193 96.5053 115.887 -67.1157 -41.2614 -18.7122 -33.2214 GPRESSAVG: 200960 77.4464 48.9064 -117.9 99.1362 117.633 -70.0433 -31.7994 -21.4677 -39.6672 TIMING: 200960 CPU: 610.497, 0.00292422/step Wall: 610.497, 0.00292422/step, 0.242905 hours remaining, 206.054688 MB of memory in use. ENERGY: 200960 706.2900 2111.7569 1965.5873 123.4163 -206020.4569 17801.6858 110.5022 0.0000 34458.9564 -148742.2619 300.9386 -183201.2183 -148646.6600 300.3565 -14.0579 22.7230 558477.1927 51.8667 51.8039 WRITING VELOCITIES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 201000 WRITING COORDINATES TO RESTART FILE AT STEP 201000 FINISHED WRITING RESTART COORDINATES PRESSURE: 201000 23.71 53.4259 -6.76888 108.906 90.7813 -150.948 -31.7965 9.10431 -97.0504 GPRESSURE: 201000 88.2396 -14.2984 -102.016 129.42 95.4204 -125.973 -18.5886 -13.2344 -62.148 PRESSAVG: 201000 -17.9749 -79.9465 0.684743 -25.1267 -98.1995 -63.405 28.4575 27.8184 -24.7295 GPRESSAVG: 201000 -15.4469 -91.1476 -1.81184 -15.9267 -107.586 -62.3164 30.8355 26.9097 -18.0999 TIMING: 201000 CPU: 610.677, 0.0045158/step Wall: 610.677, 0.00451579/step, 0.375062 hours remaining, 206.179688 MB of memory in use. ENERGY: 201000 780.0334 2119.6064 1999.1253 125.3544 -206016.6165 17855.1809 106.5908 0.0000 34226.4878 -148804.2375 298.9084 -183030.7253 -148710.8951 300.1451 5.8136 40.5040 558218.2744 -46.9680 -47.0442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 201000 PRESSURE: 201040 -148.046 -42.6564 -63.5799 -41.0771 374.024 -67.0667 -109.119 183.641 194.252 GPRESSURE: 201040 -38.2482 -45.0321 -60.5511 -76.32 348.849 -184.791 -121.95 262.757 203.86 PRESSAVG: 201040 10.7049 -62.1181 -49.4995 -24.5304 145.827 -104.277 -95.7082 116.952 -40.1268 GPRESSAVG: 201040 7.36405 -60.8089 -35.176 -30.1244 151.981 -105.684 -106.807 118.852 -42.2671 TIMING: 201040 CPU: 610.798, 0.00301716/step Wall: 610.798, 0.00301716/step, 0.250558 hours remaining, 206.179688 MB of memory in use. ENERGY: 201040 715.0258 2138.5193 1990.0440 103.0228 -205939.6935 17801.1701 120.2317 0.0000 34316.2849 -148755.3950 299.6927 -183071.6799 -148658.4547 300.2691 140.0767 171.4870 557467.8341 38.8015 39.0259 PRESSURE: 201080 -11.8613 85.5942 88.6008 -9.5401 130.244 -89.5262 58.1282 65.6197 -329.219 GPRESSURE: 201080 -5.70379 29.3081 49.975 -84.1689 173.073 -168.093 117.332 35.3045 -295.911 PRESSAVG: 201080 -9.22776 56.1488 57.0203 5.91063 47.0541 -29.9545 23.9911 177.94 -6.72707 GPRESSAVG: 201080 -10.7859 52.3954 55.1118 9.12971 42.43 -27.8075 21.5323 178.318 -0.195124 TIMING: 201080 CPU: 610.916, 0.00293628/step Wall: 610.916, 0.00293628/step, 0.243809 hours remaining, 206.179688 MB of memory in use. ENERGY: 201080 747.1282 2121.8829 1973.3645 125.1391 -205857.1258 17754.4799 123.5334 0.0000 34212.2403 -148799.3575 298.7840 -183011.5978 -148701.3026 299.9933 -70.2785 -42.8475 557836.4686 10.3664 10.4830 PRESSURE: 201120 170.025 52.8663 123.279 -72.4916 -143.029 153.446 187.459 279.184 -102.692 GPRESSURE: 201120 201.747 84.6277 121.866 -69.8878 -137.759 79.0923 191.069 364.347 -41.656 PRESSAVG: 201120 81.6223 120.22 82.4014 9.19319 -113.651 -34.5933 84.2055 102.518 -134.151 GPRESSAVG: 201120 77.2547 124.414 87.8806 11.4689 -107.71 -32.8088 82.4968 105.378 -137.616 TIMING: 201120 CPU: 611.032, 0.00292252/step Wall: 611.032, 0.00292252/step, 0.242634 hours remaining, 206.179688 MB of memory in use. ENERGY: 201120 747.6115 2124.7254 1997.3863 127.2646 -206100.3159 17781.3768 121.9839 0.0000 34344.0182 -148855.9492 299.9349 -183199.9674 -148764.3364 299.9011 -25.2321 7.4443 557262.3651 -55.3931 -56.0235 PRESSURE: 201160 -55.0853 88.728 34.7111 -57.683 245.451 30.1637 155.124 71.7957 -26.0906 GPRESSURE: 201160 -13.8192 75.9413 113.061 -65.8718 250.716 -8.46548 111.244 69.5877 24.4989 PRESSAVG: 201160 -45.6866 38.7861 -0.706142 -98.6507 49.5482 123.824 102.088 208.802 6.06719 GPRESSAVG: 201160 -34.0211 40.1529 -18.3199 -98.6952 45.3817 124.079 108.245 208.368 -2.37839 TIMING: 201160 CPU: 611.151, 0.00296981/step Wall: 611.151, 0.00296981/step, 0.246527 hours remaining, 206.179688 MB of memory in use. ENERGY: 201160 734.3236 2142.9971 1977.5526 121.3423 -206133.1759 17760.7967 126.4372 0.0000 34509.5490 -148760.1774 301.3805 -183269.7263 -148660.7157 299.2751 54.7582 87.1319 555955.5007 3.3096 2.9941 PRESSURE: 201200 231.189 116.514 -126.718 34.6025 39.0237 170.152 -5.80905 166.361 265.513 GPRESSURE: 201200 249.144 97.2126 -118.098 93.3034 92.5092 96.3299 -56.9053 253.836 296.507 PRESSAVG: 201200 16.0461 153.16 -120.097 31.9935 -72.5999 -10.8963 0.94489 13.1559 117.557 GPRESSAVG: 201200 6.60492 150.366 -113.773 35.4073 -72.5043 -22.2726 -3.74321 23.1764 126.026 TIMING: 201200 CPU: 611.269, 0.00294817/step Wall: 611.269, 0.00294817/step, 0.244698 hours remaining, 206.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 201200 754.5251 2077.3098 1996.7727 125.6288 -206009.6172 17899.0240 110.6012 0.0000 34341.8272 -148703.9284 299.9157 -183045.7556 -148608.6907 299.6269 178.5754 212.7203 555231.9420 20.3345 20.0421 PRESSURE: 201240 83.3982 47.3586 -71.817 62.2849 -99.7849 62.5449 -13.1343 81.7407 64.0056 GPRESSURE: 201240 96.7157 29.2347 -75.1673 103.737 -55.1902 94.2009 3.25779 30.4336 111.094 PRESSAVG: 201240 67.2253 35.2893 -87.7437 16.4678 -80.2731 32.5653 12.455 40.8476 4.71788 GPRESSAVG: 201240 72.4727 30.9142 -86.0489 15.9515 -81.0647 54.5055 20.9316 29.9477 0.392563 TIMING: 201240 CPU: 611.387, 0.00293804/step Wall: 611.387, 0.00293804/step, 0.243825 hours remaining, 206.179688 MB of memory in use. ENERGY: 201240 743.3634 2039.1733 2012.9936 116.8130 -205708.9568 17675.6631 110.5741 0.0000 34324.7929 -148685.5834 299.7670 -183010.3763 -148588.0280 299.8862 15.8730 50.8733 555342.3255 -2.7767 -2.7331 PRESSURE: 201280 -53.7997 -134.304 16.6005 -128.593 -54.5412 -63.5145 -12.9162 -65.4549 35.5703 GPRESSURE: 201280 13.3245 -112.288 -16.4177 -158.387 -2.43273 -3.02311 -73.0229 -45.2584 15.4385 PRESSAVG: 201280 -11.6297 -22.3435 -60.2245 -6.77677 -64.6559 15.2736 -55.3769 22.0795 21.3791 GPRESSAVG: 201280 -14.3705 -11.823 -56.8249 -21.2329 -61.059 1.95466 -59.2028 30.2372 20.0006 TIMING: 201280 CPU: 611.504, 0.00292881/step Wall: 611.504, 0.00292881/step, 0.243026 hours remaining, 206.179688 MB of memory in use. ENERGY: 201280 770.5386 2108.5951 2002.4092 117.2165 -205959.4375 17733.5756 120.1788 0.0000 34443.6162 -148663.3075 300.8047 -183106.9237 -148566.1698 300.2140 -24.2569 8.7768 555780.3298 -18.3022 -18.4763 PRESSURE: 201320 69.1531 -104.316 43.3127 -116.847 101.587 126.044 -4.59647 98.5098 404.305 GPRESSURE: 201320 97.1593 -146.829 50.2032 -72.6833 149.549 126.219 6.07421 -7.0788 433.569 PRESSAVG: 201320 -52.5996 -129.763 11.6205 -135.156 83.1877 61.5493 -31.6841 54.3315 23.5951 GPRESSAVG: 201320 -60.5263 -139.067 8.96236 -121.56 82.2879 59.5263 -29.7967 51.7388 30.8731 TIMING: 201320 CPU: 611.621, 0.00291918/step Wall: 611.621, 0.00291918/step, 0.242195 hours remaining, 206.179688 MB of memory in use. ENERGY: 201320 704.3742 2145.9051 2013.9174 122.0991 -205901.4455 17875.4200 114.3688 0.0000 34231.8089 -148693.5521 298.9549 -182925.3610 -148594.7020 300.0226 191.6818 226.7592 555679.6857 18.0611 17.5449 PRESSURE: 201360 -56.4178 -46.8553 -237.944 -67.5338 71.5826 -97.0116 -274.311 -133.791 -332.498 GPRESSURE: 201360 -18.7602 -32.8714 -215.839 -60.3278 119.789 -142.607 -312.738 -75.9761 -333.263 PRESSAVG: 201360 -71.5337 4.99665 21.4254 -8.48989 68.5648 -61.7794 -17.5908 -100.341 42.983 GPRESSAVG: 201360 -71.6391 11.5416 21.5325 -13.9102 68.283 -60.202 -9.99263 -110.892 42.7266 TIMING: 201360 CPU: 611.737, 0.00290298/step Wall: 611.737, 0.00290298/step, 0.240819 hours remaining, 206.179688 MB of memory in use. ENERGY: 201360 769.5067 2137.2931 1973.1731 117.8515 -205441.0925 17499.3520 111.5829 0.0000 34178.6684 -148653.6649 298.4908 -182832.3333 -148560.3807 300.2011 -105.7777 -77.4112 557203.8706 13.3380 13.1235 PRESSURE: 201400 -135.154 -75.05 -55.0971 -38.8758 -150.399 -72.3708 -60.2065 -90.8223 -325.113 GPRESSURE: 201400 -117.193 -51.6831 -27.3668 -67.4081 -141.143 -150.869 -156.689 -28.928 -261.571 PRESSAVG: 201400 18.7805 25.3341 -17.3569 30.8605 0.13105 -59.7222 -38.5042 -84.1928 -87.0055 GPRESSAVG: 201400 25.3066 16.4175 -22.4222 37.1992 -2.96922 -64.1189 -47.1645 -70.5226 -91.5196 TIMING: 201400 CPU: 611.853, 0.00290494/step Wall: 611.853, 0.00290494/step, 0.240949 hours remaining, 206.179688 MB of memory in use. ENERGY: 201400 744.6583 2089.0852 1995.0647 139.3343 -205658.7173 17433.5369 120.7285 0.0000 34442.3580 -148693.9514 300.7937 -183136.3093 -148592.6074 300.9230 -203.5554 -173.3025 557376.5252 -22.6980 -23.0607 PRESSURE: 201440 -129.769 14.6586 -39.2177 38.1737 -317.396 -66.3492 -11.0198 -112.825 -27.8418 GPRESSURE: 201440 -87.7584 136.093 15.5411 -3.69315 -322.269 -50.9126 -75.5762 -88.6193 34.2618 PRESSAVG: 201440 -22.4998 -56.4402 11.3959 -19.6152 0.245293 30.9461 14.5125 -10.8287 72.6065 GPRESSAVG: 201440 -20.9778 -53.1816 17.6025 -24.2089 1.38271 35.7063 14.4266 -22.8583 71.1863 TIMING: 201440 CPU: 611.969, 0.00291183/step Wall: 611.969, 0.00291183/step, 0.241488 hours remaining, 206.179688 MB of memory in use. ENERGY: 201440 757.0827 2144.3589 2012.8819 111.8447 -206026.3665 17633.3453 123.6719 0.0000 34601.4055 -148641.7756 302.1827 -183243.1811 -148547.5418 301.7302 -158.3355 -125.2553 556845.3135 16.7840 17.1971 PRESSURE: 201480 -87.5292 28.3803 -20.9668 21.7519 309.871 218.622 -17.4293 207.433 130.954 GPRESSURE: 201480 -58.4782 13.2449 -71.7912 19.093 341.259 244.909 -25.0091 220.598 168.975 PRESSAVG: 201480 46.1414 20.5219 12.2266 31.4992 -2.77211 104.279 24.7955 70.8951 62.9869 GPRESSAVG: 201480 39.746 16.2099 16.7965 32.082 2.78626 100.626 20.803 81.5611 63.9963 TIMING: 201480 CPU: 612.086, 0.00291459/step Wall: 612.086, 0.00291459/step, 0.241684 hours remaining, 206.179688 MB of memory in use. ENERGY: 201480 764.6759 2089.4367 1990.1610 125.7159 -206237.8116 18048.4445 116.1222 0.0000 34408.4272 -148694.8283 300.4974 -183103.2555 -148598.1425 301.0818 117.7654 150.5851 556116.7140 35.4521 35.5095 PRESSURE: 201520 -47.8394 103.262 -28.4285 63.5156 -132.607 -115.765 -52.3671 -113.645 -368.019 GPRESSURE: 201520 -78.8717 107.903 -65.9672 5.09999 -72.1332 -78.8111 -25.3168 -137.621 -307.387 PRESSAVG: 201520 -58.9632 36.1983 -85.1193 12.2916 40.4664 111.549 -85.5707 126.23 55.0202 GPRESSAVG: 201520 -56.1099 33.3288 -85.5178 17.6734 37.3878 110.102 -84.7338 121.309 55.2866 TIMING: 201520 CPU: 612.203, 0.00291408/step Wall: 612.203, 0.00291408/step, 0.24161 hours remaining, 206.179688 MB of memory in use. ENERGY: 201520 752.7212 2057.9212 1989.8567 116.1942 -205483.0483 17407.4823 116.9957 0.0000 34270.7024 -148771.1746 299.2946 -183041.8771 -148680.1667 301.0721 -182.8216 -152.7973 557458.2116 12.1745 12.1882 PRESSURE: 201560 -40.5411 -37.52 50.9665 -99.7565 -312.86 -38.6591 57.745 -76.6605 112.431 GPRESSURE: 201560 41.1434 -24.2796 181.667 -166.588 -264.112 -55.6186 -69.8054 -36.8668 77.9168 PRESSAVG: 201560 20.1214 39.4353 52.4245 -19.3752 -69.9887 -94.2498 34.2686 -117.304 -21.0173 GPRESSAVG: 201560 26.9528 46.3603 43.4123 -25.6465 -73.7161 -92.2317 33.3147 -122.128 -22.8196 TIMING: 201560 CPU: 612.32, 0.00293889/step Wall: 612.32, 0.00293889/step, 0.243634 hours remaining, 206.179688 MB of memory in use. ENERGY: 201560 744.7765 2130.8778 2000.5606 113.7245 -206038.0834 17792.3123 117.0718 0.0000 34322.1215 -148816.6386 299.7436 -183138.7601 -148716.9751 300.3180 -80.3231 -48.3506 557838.9290 -23.6282 -23.1943 PRESSURE: 201600 162.32 32.0012 -77.3576 -68.4478 -64.596 -4.35798 -12.8338 -6.09193 -78.7198 GPRESSURE: 201600 152.246 51.0793 -99.2605 -73.8362 -53.9363 -70.4994 -58.1893 -35.0892 21.4286 PRESSAVG: 201600 84.0995 79.4486 17.5334 4.16367 -115.602 11.6432 51.1695 -24.7911 6.9724 GPRESSAVG: 201600 76.7395 81.8029 26.8218 -1.74029 -113.655 17.4587 54.0804 -26.5412 11.573 TIMING: 201600 CPU: 612.436, 0.00289419/step Wall: 612.436, 0.00289419/step, 0.239897 hours remaining, 206.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 201600 744.1182 2077.9433 1969.6249 108.2538 -206100.2944 17859.6366 121.3402 0.0000 34484.9952 -148734.3821 301.1660 -183219.3774 -148635.0110 300.5740 6.3346 39.9127 557951.1725 -8.1768 -8.4477 PRESSURE: 201640 15.748 -129.658 -48.3047 -211.683 -161.017 -61.191 3.98229 20.8578 338.866 GPRESSURE: 201640 89.4608 -122.954 -9.22243 -227.096 -70.4174 -104.871 -32.3166 -12.1752 270.705 PRESSAVG: 201640 22.2211 -38.2259 -74.1424 -140.107 26.2878 -34.8879 -12.125 10.6373 -75.4125 GPRESSAVG: 201640 26.6086 -44.5282 -86.8389 -131.288 25.1818 -31.3241 -10.082 7.97833 -78.0008 TIMING: 201640 CPU: 612.552, 0.00290663/step Wall: 612.552, 0.00290663/step, 0.240895 hours remaining, 206.179688 MB of memory in use. ENERGY: 201640 762.0184 2125.3857 2002.0229 123.8089 -206453.6382 18064.7095 115.7634 0.0000 34569.3407 -148690.5887 301.9027 -183259.9294 -148593.8584 301.2847 64.5323 96.5827 557014.2353 -8.9679 -8.7368 PRESSURE: 201680 137.278 -172.929 -184.89 -183.828 250.251 140.733 -166.611 191.322 -58.4879 GPRESSURE: 201680 167.274 -189.277 -230.944 -110.669 265.917 118.074 -100.401 161.446 -0.413566 PRESSAVG: 201680 46.0959 -41.1143 -73.1611 -93.9144 -134.11 119.304 -41.3517 189.47 -1.91557 GPRESSAVG: 201680 37.5221 -40.1992 -60.6158 -96.5728 -134.801 111.805 -46.4858 201.997 6.84208 TIMING: 201680 CPU: 612.67, 0.00293598/step Wall: 612.67, 0.00293598/step, 0.243295 hours remaining, 206.179688 MB of memory in use. ENERGY: 201680 739.5282 2110.1521 1993.1268 124.0503 -206153.1664 17904.5003 129.3618 0.0000 34467.8856 -148684.5613 301.0166 -183152.4469 -148583.4575 301.2126 109.6803 144.2591 556719.7452 -29.9767 -30.1458 PRESSURE: 201720 56.3928 -123.619 12.5354 -41.5557 -19.7331 -76.0593 -28.3569 -60.982 183.835 GPRESSURE: 201720 46.0627 -49.2703 -75.8674 -142.257 49.6687 -34.593 19.8875 -183.456 215.076 PRESSAVG: 201720 69.4408 -74.9731 -72.1651 -30.9204 56.7743 -42.444 -88.34 -14.8539 -14.7071 GPRESSAVG: 201720 73.2503 -82.8066 -75.0666 -26.3558 55.6954 -39.7014 -88.5794 -15.7896 -16.8419 TIMING: 201720 CPU: 612.786, 0.00291228/step Wall: 612.786, 0.00291228/step, 0.241299 hours remaining, 206.179688 MB of memory in use. ENERGY: 201720 788.0115 2094.1458 1963.3738 113.5431 -206400.2902 18103.8026 116.3944 0.0000 34452.4282 -148768.5908 300.8816 -183221.0190 -148667.3987 300.5539 73.4981 103.6025 555592.7828 37.1693 37.3679 PRESSURE: 201760 155.471 -29.6644 -98.0994 79.9649 191.101 148.72 -162.225 48.3463 138.331 GPRESSURE: 201760 187.811 -83.9531 -23.8234 240.325 237.551 147.345 -168.142 96.6228 153.906 PRESSAVG: 201760 -203.212 -32.3716 22.6367 58.3974 64.0612 79.2334 -29.9897 40.0308 166.324 GPRESSAVG: 201760 -197.904 -27.2242 18.9311 54.1778 64.414 83.446 -25.952 30.8336 160.677 TIMING: 201760 CPU: 612.903, 0.0029192/step Wall: 612.903, 0.0029192/step, 0.241839 hours remaining, 206.179688 MB of memory in use. ENERGY: 201760 736.0930 2129.2076 1976.2465 118.2462 -206104.8879 17930.6790 114.2202 0.0000 34420.6980 -148679.4973 300.6045 -183100.1953 -148581.1343 300.3139 161.6345 193.0892 555388.0797 9.0579 9.0623 PRESSURE: 201800 76.3396 -157.613 -28.106 -62.7481 286.951 56.6161 -70.7693 -37.5785 -74.5346 GPRESSURE: 201800 73.7526 -133.998 -18.7671 -31.001 337.913 14.5799 -97.0463 37.8221 -26.5968 PRESSAVG: 201800 81.7313 -94.51 1.38172 19.3275 43.0615 42.0074 -48.2686 -55.9507 -113.552 GPRESSAVG: 201800 75.0998 -77.2528 -0.646493 8.94766 44.8502 42.7326 -48.9473 -58.4175 -110.375 TIMING: 201800 CPU: 613.019, 0.00290604/step Wall: 613.019, 0.00290604/step, 0.240717 hours remaining, 206.179688 MB of memory in use. ENERGY: 201800 727.5731 2121.3990 1978.5870 112.3960 -205984.0881 17879.4421 117.2060 0.0000 34317.4751 -148730.0097 299.7030 -183047.4848 -148627.9646 300.6849 96.2520 128.3564 556288.5949 3.7468 3.1916 PRESSURE: 201840 -326.534 17.9856 -152.07 26.4976 -356.115 -81.5283 -223.444 -196.14 -323.194 GPRESSURE: 201840 -282.325 71.9864 -123.681 1.21906 -342.758 -17.9887 -217.736 -185.27 -279.501 PRESSAVG: 201840 -41.4286 -11.4373 -52.4585 34.9823 62.753 11.4844 -117.3 -77.1033 -98.538 GPRESSAVG: 201840 -33.5905 -25.0001 -46.7345 43.7558 62.9309 -4.15456 -112.529 -64.8625 -105.486 TIMING: 201840 CPU: 613.138, 0.00296482/step Wall: 613.138, 0.00296482/step, 0.245553 hours remaining, 206.179688 MB of memory in use. ENERGY: 201840 751.2412 2122.5922 1957.6597 122.5155 -205667.4679 17538.9056 121.5166 0.0000 34244.5202 -148808.5169 299.0659 -183053.0371 -148709.5916 300.4109 -335.2813 -301.5279 557014.1279 -25.7379 -25.3819 PRESSURE: 201880 102.313 187.834 -126.379 113.108 329.219 -28.5319 -75.9547 -92.2117 22.2873 GPRESSURE: 201880 129.711 113.258 -107.881 109.145 327.283 -14.37 -32.9096 -100.901 98.2795 PRESSAVG: 201880 -11.7112 137.262 -97.2985 103.318 33.6731 -12.6857 -103.818 -105.004 35.2772 GPRESSAVG: 201880 -11.066 138.509 -91.3011 105.651 29.2653 -2.34735 -113.567 -115.82 39.2221 TIMING: 201880 CPU: 613.256, 0.002956/step Wall: 613.256, 0.002956/step, 0.24479 hours remaining, 206.179688 MB of memory in use. ENERGY: 201880 761.2385 2124.3844 1963.3627 126.8843 -206281.8872 18042.1876 121.9757 0.0000 34285.5903 -148856.2637 299.4246 -183141.8540 -148757.3246 299.6663 151.2731 185.0912 556331.8070 19.0797 19.1405 PRESSURE: 201920 13.7255 130.796 -8.949 -36.9116 37.7056 -57.6136 55.9994 -45.0681 9.47448 GPRESSURE: 201920 48.9714 61.5954 25.7716 -5.68066 108.612 -4.7754 -16.1498 -29.9044 6.60027 PRESSAVG: 201920 18.051 197.423 -25.0973 63.2401 38.8419 -22.1636 40.108 -35.435 40.5509 GPRESSAVG: 201920 16.1736 189.898 -32.6754 67.8769 43.4049 -30.6201 35.4707 -25.5387 37.4076 TIMING: 201920 CPU: 613.373, 0.00293746/step Wall: 613.373, 0.00293746/step, 0.243222 hours remaining, 206.179688 MB of memory in use. ENERGY: 201920 742.4365 2071.0368 1969.3928 125.8808 -205794.9960 17700.2603 124.9708 0.0000 34188.1304 -148872.8877 298.5734 -183061.0181 -148758.5006 299.1434 20.3019 54.7279 557049.4541 32.4813 32.3287 PRESSURE: 201960 -28.9962 97.4342 -69.06 -42.7765 -221.365 -11.9296 -35.7103 75.5496 -89.3518 GPRESSURE: 201960 -17.3843 108.477 -41.2223 -110.09 -182.571 -31.9959 -70.3437 41.3388 -45.8022 PRESSAVG: 201960 20.1975 156.666 -105.32 -13.4773 -86.2561 -12.6314 -52.3202 21.7407 23.5612 GPRESSAVG: 201960 14.0444 168.163 -113.954 -18.6874 -87.1117 -5.06142 -42.6672 17.7193 30.0165 TIMING: 201960 CPU: 613.491, 0.0029338/step Wall: 613.491, 0.0029338/step, 0.242886 hours remaining, 206.179688 MB of memory in use. ENERGY: 201960 722.7110 2056.1572 1974.3663 110.0196 -205896.3760 17598.2820 119.3312 0.0000 34432.5552 -148882.9535 300.7081 -183315.5087 -148786.0946 300.1455 -113.2376 -81.9191 557422.9946 -14.1658 -14.3503 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 202000 WRITING COORDINATES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 202000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 202000 37.4795 -11.409 -212.055 -46.2138 176.585 -14.6108 -255.058 124.152 -8.21147 GPRESSURE: 202000 43.847 -7.00941 -210.928 -7.09697 227.9 35.7582 -133.353 168.004 34.2044 PRESSAVG: 202000 41.7974 156.322 -18.048 74.2526 -84.0099 -60.1246 -25.9621 58.7358 -57.0673 GPRESSAVG: 202000 46.5485 152.021 -7.90053 72.9204 -83.8067 -58.8633 -22.7333 55.9039 -61.6803 TIMING: 202000 CPU: 613.649, 0.00396018/step Wall: 613.649, 0.00396018/step, 0.327815 hours remaining, 206.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 202000 735.6893 2069.5908 1973.2232 120.4766 -206203.5948 17843.2159 113.1439 0.0000 34491.7356 -148856.5197 301.2249 -183348.2552 -148758.5904 300.3834 68.6176 101.9837 557429.9011 -33.0933 -32.9795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 202000 PRESSURE: 202040 93.156 190.499 81.8737 236.673 -174.702 -64.9191 33.6826 59.8355 -1.81924 GPRESSURE: 202040 158.912 102.162 119.989 202.324 -201.932 -40.2512 -33.7476 70.577 57.0154 PRESSAVG: 202040 98.978 35.0916 -100.233 41.2713 -80.2153 -56.2067 -149.384 85.2176 -20.6804 GPRESSAVG: 202040 96.1195 36.7288 -105.772 39.3337 -78.4234 -55.7442 -154.672 87.469 -17.5081 TIMING: 202040 CPU: 613.768, 0.00298043/step Wall: 613.768, 0.00298043/step, 0.24668 hours remaining, 206.179688 MB of memory in use. ENERGY: 202040 711.8780 2018.9423 2001.5239 111.0812 -206167.6285 17802.6408 115.2745 0.0000 34579.4680 -148826.8198 301.9911 -183406.2878 -148716.4312 300.5420 -27.7884 4.6649 557742.4800 -0.6393 0.0627 PRESSURE: 202080 -188.553 -110.1 166.709 -20.537 88.0337 -7.56115 135.64 23.6097 -35.6128 GPRESSURE: 202080 -132.709 -45.0479 90.6848 -48.2685 174.661 -23.7829 97.2394 54.487 -103.778 PRESSAVG: 202080 -19.7172 30.5275 29.4158 92.015 75.5831 -87.0962 -9.98502 -2.28881 -90.1522 GPRESSAVG: 202080 -13.7793 26.9141 33.5034 89.3821 72.4307 -83.6277 -5.80915 0.686519 -94.0524 TIMING: 202080 CPU: 613.885, 0.0029244/step Wall: 613.885, 0.0029244/step, 0.24201 hours remaining, 206.179688 MB of memory in use. ENERGY: 202080 726.7322 2086.2627 1983.9936 119.9376 -205877.7937 17710.9922 112.7909 0.0000 34363.4774 -148773.6071 300.1048 -183137.0845 -148673.6037 300.2144 -45.3775 -20.6086 558307.5368 -11.4288 -11.8003 PRESSURE: 202120 -208.881 -20.1813 123.659 85.6387 -16.1538 -22.0646 120.954 -31.3098 12.3355 GPRESSURE: 202120 -141.227 -32.2946 62.3536 28.4173 -77.6783 -39.9781 66.7456 -113.593 105.86 PRESSAVG: 202120 -52.418 -122.391 38.8834 -16.0533 8.44031 -33.6069 15.7012 -35.1217 -33.2378 GPRESSAVG: 202120 -52.9535 -120.206 40.3341 -18.1014 3.68271 -36.0059 16.2449 -37.5161 -26.0258 TIMING: 202120 CPU: 614.001, 0.00289802/step Wall: 614.001, 0.00289802/step, 0.239795 hours remaining, 206.179688 MB of memory in use. ENERGY: 202120 757.7069 2066.5956 1992.3711 108.0278 -206038.8705 17777.5747 119.3542 0.0000 34440.2492 -148776.9910 300.7753 -183217.2401 -148686.5065 299.9106 -70.8999 -37.6818 557667.6782 -25.7385 -25.0989 PRESSURE: 202160 50.9182 -137.408 -246.508 -54.344 -89.4897 -78.8372 -307.152 -70.3009 166.621 GPRESSURE: 202160 92.9787 -141.752 -226.596 -28.6929 -13.5938 -122.399 -264.699 -24.449 143.244 PRESSAVG: 202160 -0.488082 -94.5156 -69.3961 1.46556 -104.475 -67.3681 -71.632 -59.8646 189.225 GPRESSAVG: 202160 -2.23786 -91.3979 -60.7931 5.94734 -100.91 -71.9388 -77.4392 -61.9677 188.411 TIMING: 202160 CPU: 614.118, 0.00290985/step Wall: 614.118, 0.00290985/step, 0.240742 hours remaining, 206.179688 MB of memory in use. ENERGY: 202160 735.0504 2103.2970 1973.8697 110.8608 -206244.5336 17908.1758 113.2642 0.0000 34498.3895 -148801.6262 301.2830 -183300.0157 -148701.0698 299.5148 42.6832 74.2096 557249.3141 28.0873 28.4210 PRESSURE: 202200 51.5372 -17.9407 63.8947 -21.1583 238.779 -4.24329 -106.256 52.0481 140.452 GPRESSURE: 202200 141.25 10.6925 111.187 -51.696 238.863 -6.71535 -118.952 45.9874 151.428 PRESSAVG: 202200 124.255 -148.797 16.6534 -104.028 2.43192 -54.4855 -124.322 -19.3796 -46.8615 GPRESSAVG: 202200 122.998 -149.995 1.62448 -106.331 0.579524 -49.2548 -119.388 -23.7555 -44.2952 TIMING: 202200 CPU: 614.235, 0.00294129/step Wall: 614.235, 0.00294129/step, 0.24331 hours remaining, 206.179688 MB of memory in use. ENERGY: 202200 761.9471 2049.1958 1963.3543 121.1609 -206109.9196 17991.1370 121.8184 0.0000 34275.7509 -148825.5551 299.3387 -183101.3061 -148727.1766 298.9679 143.5891 177.1805 557395.1336 26.6083 26.4276 PRESSURE: 202240 -350.89 42.3464 254.703 -48.5509 -245.758 11.062 106.403 118.795 21.5079 GPRESSURE: 202240 -295.44 6.7482 313.203 12.6874 -209.914 -141.31 94.0276 237.321 17.8497 PRESSAVG: 202240 -77.7148 63.1982 121.478 10.4175 18.6617 15.0799 -23.4293 98.5774 100.844 GPRESSAVG: 202240 -74.6325 53.1537 132.356 17.3483 24.4239 15.4781 -29.1552 111.784 92.0996 TIMING: 202240 CPU: 614.352, 0.00292532/step Wall: 614.352, 0.00292532/step, 0.241956 hours remaining, 206.179688 MB of memory in use. ENERGY: 202240 769.0379 2082.1839 1975.0304 114.9281 -205820.5972 17718.3556 125.7641 0.0000 34214.8902 -148820.4071 298.8071 -183035.2973 -148726.2792 299.8872 -191.7134 -162.5015 558256.8009 13.9303 13.9637 PRESSURE: 202280 -232.08 14.1844 -62.9651 -142.416 2.81828 -57.99 -183.375 -14.313 112.077 GPRESSURE: 202280 -203.216 -22.348 -67.0767 -181.952 54.1243 -144.403 -125.853 148.937 137.078 PRESSAVG: 202280 -157.431 10.014 210.686 -115.946 -5.72396 -175.347 77.462 -93.6263 13.695 GPRESSAVG: 202280 -163.403 21.0445 197.188 -127.81 -7.57111 -184.872 86.2111 -91.0946 20.6664 TIMING: 202280 CPU: 614.471, 0.00296116/step Wall: 614.471, 0.00296116/step, 0.244888 hours remaining, 206.179688 MB of memory in use. ENERGY: 202280 725.1439 2091.7539 1999.9691 113.9830 -205872.1629 17710.2084 130.4725 0.0000 34240.5354 -148860.0966 299.0311 -183100.6321 -148757.1100 299.1095 -39.0616 -4.0045 557505.8946 -49.8199 -50.1024 PRESSURE: 202320 -98.5324 193.123 204.79 67.2639 213.204 -157.038 152.177 -145.326 -164.388 GPRESSURE: 202320 -57.6542 165.506 199.037 -88.3101 278.511 -202.867 95.8071 -95.0553 -176.925 PRESSAVG: 202320 -126.866 177.216 50.5409 33.9411 91.7313 -27.6682 -42.6256 -14.6981 -15.1645 GPRESSAVG: 202320 -126.444 175.917 69.3402 41.8356 86.952 -25.8713 -55.2173 -28.4804 -10.8302 TIMING: 202320 CPU: 614.587, 0.00291443/step Wall: 614.587, 0.00291443/step, 0.240991 hours remaining, 206.179688 MB of memory in use. ENERGY: 202320 722.9963 2150.8145 1968.3587 111.0000 -205964.2299 17643.7774 124.0196 0.0000 34304.9916 -148938.2718 299.5940 -183243.2634 -148844.0788 299.3166 -16.5722 14.6440 557206.5121 -16.7664 -16.7741 PRESSURE: 202360 167.572 147.891 -2.68977 42.9108 -40.8084 84.1041 56.9645 -19.6918 139.222 GPRESSURE: 202360 129.066 127.138 12.4395 -54.4821 68.4761 81.787 25.5467 -57.1248 158.781 PRESSAVG: 202360 -61.5866 54.0304 -28.4261 -68.3096 -48.139 -7.80463 -19.3075 -35.8117 53.1888 GPRESSAVG: 202360 -58.4594 50.0381 -36.8036 -72.1778 -44.5771 -4.27283 -14.0465 -30.9986 46.6687 TIMING: 202360 CPU: 614.704, 0.00292598/step Wall: 614.704, 0.00292598/step, 0.241913 hours remaining, 206.179688 MB of memory in use. ENERGY: 202360 705.0222 2119.9312 1955.4421 111.5235 -206223.5817 17929.2200 119.7912 0.0000 34313.1226 -148969.5290 299.6650 -183282.6516 -148874.2921 299.7807 88.6619 118.7747 556944.4979 -18.8456 -18.7893 PRESSURE: 202400 103.502 46.6807 7.34927 -19.6888 267.938 4.947 65.4289 -155.732 404.459 GPRESSURE: 202400 135.265 39.0903 89.0774 36.6968 318.089 -6.02626 33.9433 -121.862 416.433 PRESSAVG: 202400 -30.4491 91.7516 121.607 6.80241 31.4705 1.37423 180.317 -137.415 -23.1773 GPRESSAVG: 202400 -25.2321 98.4907 123.308 11.7889 34.3125 1.56256 170.536 -140.127 -30.9 TIMING: 202400 CPU: 614.824, 0.00298458/step Wall: 614.824, 0.00298458/step, 0.246726 hours remaining, 206.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 202400 719.6480 2095.0407 1969.2988 118.8884 -206283.2030 18013.1472 129.8014 0.0000 34213.1349 -149024.2435 298.7918 -183237.3785 -148924.1030 299.3370 258.6327 289.9291 556629.0785 -7.3853 -7.2732 PRESSURE: 202440 -185.242 -12.9548 -35.0162 3.86843 41.838 -69.9204 38.7193 -252.76 -214.156 GPRESSURE: 202440 -123.869 -105.635 21.6296 43.2005 56.793 -90.455 -31.3088 -306.359 -212.292 PRESSAVG: 202440 17.2706 72.5521 6.99763 57.6159 53.5202 -20.7985 68.0289 -186.011 7.82354 GPRESSAVG: 202440 9.61914 68.2722 -5.03762 55.1708 52.7199 -20.6693 91.5394 -177.169 15.7923 TIMING: 202440 CPU: 614.94, 0.00289758/step Wall: 614.94, 0.00289758/step, 0.239501 hours remaining, 206.179688 MB of memory in use. ENERGY: 202440 747.4987 2079.7260 1976.3120 113.9565 -205816.7251 17529.7621 126.6109 0.0000 34222.6788 -149020.1801 298.8752 -183242.8589 -148920.4974 299.4663 -119.1869 -93.1227 557235.0728 26.2048 26.0438 PRESSURE: 202480 -131.247 -25.2243 -257.913 22.5686 340.934 129.994 -53.6316 -8.47159 -12.6915 GPRESSURE: 202480 -36.9502 -43.6258 -296.741 39.0014 356.908 136.491 -100.078 -23.8922 -14.5422 PRESSAVG: 202480 -122.794 -62.5114 -160.582 -19.2832 99.1394 17.9015 -28.8963 -160.477 -49.9873 GPRESSAVG: 202480 -123.992 -57.4708 -153.305 -18.2898 100.551 8.93562 -39.1442 -154.82 -48.9292 TIMING: 202480 CPU: 615.055, 0.00288962/step Wall: 615.055, 0.00288962/step, 0.238811 hours remaining, 206.179688 MB of memory in use. ENERGY: 202480 699.2639 2119.2541 1963.9500 119.1832 -206236.2684 17737.2260 106.1891 0.0000 34469.2691 -149021.9329 301.0287 -183491.2021 -148929.1305 300.1866 65.6652 101.8053 556620.7584 -24.5472 -24.1234 PRESSURE: 202520 29.7694 224.632 -135.779 231.81 185.599 -17.269 129.046 -92.2571 48.5502 GPRESSURE: 202520 20.6631 79.8178 -219.189 348.062 245.448 47.3716 196.4 -132.948 87.8728 PRESSAVG: 202520 -90.8292 67.9371 -212.074 84.2424 198.065 21.8966 47.0387 -84.5689 -71.2591 GPRESSAVG: 202520 -88.4076 68.6729 -223.887 77.4828 192.854 34.8311 56.0895 -91.1805 -68.907 TIMING: 202520 CPU: 615.172, 0.00291212/step Wall: 615.172, 0.00291212/step, 0.240638 hours remaining, 206.179688 MB of memory in use. ENERGY: 202520 676.2291 2055.3490 1961.0949 113.9240 -206036.0424 17718.5016 103.5511 0.0000 34314.3196 -149093.0730 299.6755 -183407.3927 -148989.5604 299.4794 87.9729 117.9946 556294.6970 11.9922 11.8466 PRESSURE: 202560 -172.649 70.2672 -146.393 67.6499 289.36 5.38458 -97.2422 10.8844 -114.589 GPRESSURE: 202560 -104.044 71.6614 -153.358 57.2999 315.364 111.759 -135.591 -139.487 -102.828 PRESSAVG: 202560 -103.254 -5.7075 -168.069 -6.46268 186.361 70.793 3.69856 46.4634 -97.2552 GPRESSAVG: 202560 -100.667 -12.1586 -159.678 -1.20774 188.945 76.7484 -4.21361 33.367 -102.482 TIMING: 202560 CPU: 615.289, 0.00294241/step Wall: 615.289, 0.00294241/step, 0.243108 hours remaining, 206.179688 MB of memory in use. ENERGY: 202560 733.7460 2036.8415 1982.6492 121.6818 -206404.4336 17897.0549 110.0269 0.0000 34398.8804 -149123.5529 300.4140 -183522.4333 -149026.7616 299.7574 0.7075 36.1642 556204.0970 -4.7161 -4.7346 PRESSURE: 202600 -23.7539 64.1404 191.907 46.9502 -122.57 20.8996 29.5418 15.0507 -136.783 GPRESSURE: 202600 -4.69568 105.493 139.227 32.0738 -95.7085 60.4968 45.1045 51.5822 -86.1275 PRESSAVG: 202600 34.7586 -25.7639 67.8299 -38.1834 112.227 28.121 -5.19021 10.455 -138.778 GPRESSAVG: 202600 32.0525 -26.4221 69.6946 -37.5454 110.38 15.5414 -13.2462 19.7513 -135.11 TIMING: 202600 CPU: 615.406, 0.00292012/step Wall: 615.406, 0.00292013/step, 0.241235 hours remaining, 206.179688 MB of memory in use. ENERGY: 202600 751.7578 2121.8433 1971.4711 105.5993 -206191.6057 17677.2488 120.5394 0.0000 34292.7772 -149150.3689 299.4874 -183443.1461 -149050.8182 299.5307 -94.3690 -62.1772 556876.3148 2.7360 2.4407 PRESSURE: 202640 -98.8512 -181.264 214.329 -233.069 -69.4228 -50.9766 32.4889 -63.3969 22.1035 GPRESSURE: 202640 -83.7046 -119.103 296.854 -304.21 16.1281 102.032 -16.0619 -132.236 15.8825 PRESSAVG: 202640 -44.8114 -30.2595 112.962 -61.9926 39.4819 19.1795 -79.3754 12.9552 58.8697 GPRESSAVG: 202640 -44.8267 -13.9599 122.953 -69.9062 40.5075 8.36848 -81.8778 10.8413 58.1708 TIMING: 202640 CPU: 615.521, 0.00288069/step Wall: 615.521, 0.00288069/step, 0.237945 hours remaining, 206.179688 MB of memory in use. ENERGY: 202640 752.6085 2033.2981 1995.9444 117.2209 -206070.0984 17762.0775 118.7294 0.0000 34191.4453 -149098.7743 298.6024 -183290.2195 -148999.7927 298.8852 -48.7235 -17.2313 556537.3498 17.8467 17.9505 PRESSURE: 202680 -300.992 -37.418 67.6774 -129.365 -147.97 87.5209 -54.358 83.6578 297.198 GPRESSURE: 202680 -313.219 -26.2989 88.1889 -165.904 -86.019 76.1556 -134.904 99.7029 339.1 PRESSAVG: 202680 -123.988 -34.6993 50.0596 -115.193 -48.1053 32.1938 -90.6628 20.4062 72.0606 GPRESSAVG: 202680 -126.028 -49.2563 41.9537 -101.79 -45.8127 44.9289 -79.4088 18.2363 71.5255 TIMING: 202680 CPU: 615.636, 0.00285972/step Wall: 615.636, 0.00285972/step, 0.236181 hours remaining, 206.179688 MB of memory in use. ENERGY: 202680 725.5869 2079.3638 1974.7030 107.7368 -206261.5241 17755.3339 111.3486 0.0000 34437.2062 -149070.2450 300.7487 -183507.4511 -148964.0938 299.8202 -50.5881 -20.0460 556684.2304 -33.3443 -33.4385 PRESSURE: 202720 -207.719 126.062 -129.303 76.3768 -249.719 20.4219 -244.236 72.8062 41.5493 GPRESSURE: 202720 -165.843 149.414 -81.9375 5.989 -190.182 8.24361 -284.526 -9.48941 37.167 PRESSAVG: 202720 -73.5842 24.8039 84.2064 -49.89 -70.8775 -20.8135 -48.5983 -8.55589 103.049 GPRESSAVG: 202720 -75.0701 30.4951 89.4497 -57.7954 -70.1556 -16.5526 -54.7024 -13.1934 102.41 TIMING: 202720 CPU: 615.751, 0.00287992/step Wall: 615.751, 0.00287992/step, 0.237817 hours remaining, 206.179688 MB of memory in use. ENERGY: 202720 717.0406 2108.8159 1971.0177 124.9998 -206223.7062 17699.4969 109.9376 0.0000 34370.0492 -149122.3484 300.1622 -183492.3976 -149026.1347 300.3777 -138.6296 -106.2858 556540.7031 -13.8043 -14.2720 PRESSURE: 202760 150.713 24.7701 142.12 29.6188 208.173 -110.15 52.0071 41.1911 292.169 GPRESSURE: 202760 193.155 103.34 158.015 107.723 218.466 -85.6118 45.0036 15.9313 328.349 PRESSAVG: 202760 -21.6361 61.6983 83.55 44.1403 -28.2162 -63.2819 -5.96595 51.6589 59.6221 GPRESSAVG: 202760 -18.7431 54.9536 74.8255 45.3766 -29.5165 -73.0546 9.41906 58.1744 56.5736 TIMING: 202760 CPU: 615.865, 0.00284814/step Wall: 615.865, 0.00284814/step, 0.235161 hours remaining, 206.179688 MB of memory in use. ENERGY: 202760 739.7605 2041.3771 1982.5166 115.4131 -206681.5720 18227.1020 114.2151 0.0000 34335.1138 -149126.0738 299.8571 -183461.1876 -149028.4150 300.0755 217.0182 246.6564 555367.3222 3.2566 2.7713 PRESSURE: 202800 97.1227 61.0003 18.3445 128.556 13.8114 -157.712 -1.14566 -15.5593 56.287 GPRESSURE: 202800 106.324 30.0023 145.1 17.3743 36.74 -129.54 -79.4873 -21.4268 122.45 PRESSAVG: 202800 -73.4153 71.6408 12.4447 109.451 36.7784 -105.897 -58.1522 53.5283 136.72 GPRESSAVG: 202800 -74.554 63.5664 16.7528 114.931 35.0219 -100.922 -66.637 49.9157 139.667 TIMING: 202800 CPU: 615.98, 0.00286706/step Wall: 615.98, 0.00286706/step, 0.236691 hours remaining, 206.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 202800 730.5810 2093.7371 1997.1568 109.3364 -206416.5492 18080.7858 118.8465 0.0000 34180.8147 -149105.2909 298.5096 -183286.1056 -149009.0888 300.4887 55.7404 88.5048 556631.2903 33.3610 33.3782 PRESSURE: 202840 -168.915 -82.7794 -103.174 -24.4379 -273.412 114.061 -68.8965 203.458 -242.519 GPRESSURE: 202840 -129.991 -150.902 -106.651 -61.2325 -219.302 102.472 -14.3001 140.989 -233.476 PRESSAVG: 202840 6.56254 -47.8073 -40.9775 24.7381 -44.8414 12.3705 -33.0672 125.984 10.7578 GPRESSAVG: 202840 3.23907 -40.6716 -38.1419 24.0846 -43.2047 10.1006 -32.2492 128.953 12.4943 TIMING: 202840 CPU: 616.095, 0.00289177/step Wall: 616.095, 0.00289177/step, 0.238699 hours remaining, 206.179688 MB of memory in use. ENERGY: 202840 750.4568 2023.4842 2002.0927 103.8605 -206107.8594 17624.5561 110.5942 0.0000 34402.1226 -149090.6923 300.4423 -183492.8149 -148991.3682 299.9657 -228.2817 -194.2561 556985.2477 -9.1737 -9.1571 PRESSURE: 202880 -82.1717 21.3233 -166.817 71.3296 -66.4228 -8.17601 -142.9 -92.5024 -214.949 GPRESSURE: 202880 -15.3505 6.7979 -199.561 107.958 -77.5389 40.7394 -111.752 -63.4894 -167.058 PRESSAVG: 202880 15.5959 45.1185 -83.2409 95.8641 28.8547 30.781 -31.7192 37.8331 -127.233 GPRESSAVG: 202880 15.5471 48.019 -92.0337 91.8862 24.5212 22.6793 -32.7176 39.4566 -121.524 TIMING: 202880 CPU: 616.21, 0.00287386/step Wall: 616.21, 0.00287386/step, 0.237189 hours remaining, 206.179688 MB of memory in use. ENERGY: 202880 754.3234 2055.4169 1981.4578 110.7719 -206073.0580 17719.9522 107.2312 0.0000 34200.0986 -149143.8060 298.6780 -183343.9046 -149043.2121 299.6376 -121.1813 -86.6492 556636.9043 -27.5940 -27.1519 PRESSURE: 202920 -170.103 42.0929 68.3258 68.7748 -56.3002 13.3119 102.165 -154.383 -223.103 GPRESSURE: 202920 -109.377 76.3826 62.713 49.6243 -35.6671 -37.7356 178.402 -48.5355 -204.504 PRESSAVG: 202920 -58.7808 -23.3902 36.4021 25.9464 84.3112 80.6516 57.3748 -64.5322 -17.1056 GPRESSAVG: 202920 -55.4429 -18.5434 33.4458 28.2009 88.2172 92.5832 58.2072 -65.7928 -25.1164 TIMING: 202920 CPU: 616.325, 0.00287724/step Wall: 616.325, 0.00287724/step, 0.237437 hours remaining, 206.179688 MB of memory in use. ENERGY: 202920 734.2662 2085.0704 1994.8938 116.6302 -206125.7278 17520.2325 109.2373 0.0000 34367.8423 -149197.5553 300.1429 -183565.3976 -149105.8317 299.7369 -149.8355 -116.5162 556396.7265 2.8082 2.5526 PRESSURE: 202960 -55.1719 123.48 71.012 114.47 -67.946 231.71 41.3309 83.3746 -51.6163 GPRESSURE: 202960 39.6227 58.802 62.0158 149.164 -43.2392 153.973 2.55771 138.595 -66.0229 PRESSAVG: 202960 -47.7173 38.8213 -20.5348 45.5064 115.148 245.582 -8.23102 78.1139 35.361 GPRESSAVG: 202960 -48.9407 39.2621 -6.34627 38.9669 116.264 256.026 -9.70695 75.542 35.3611 TIMING: 202960 CPU: 616.442, 0.00291895/step Wall: 616.442, 0.00291895/step, 0.240846 hours remaining, 206.179688 MB of memory in use. ENERGY: 202960 705.3787 2122.8536 1970.5481 102.0047 -205871.8558 17531.6471 112.6815 0.0000 34075.5930 -149251.1492 297.5906 -183326.7422 -149156.7439 299.4257 -58.2447 -23.2131 556745.9391 34.2640 34.2282 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 203000 WRITING COORDINATES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 203000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 203000 -30.0905 -15.4278 241.564 -71.8125 11.6305 0.415286 155.351 -86.2893 143.817 GPRESSURE: 203000 -24.5412 -69.5668 206.984 14.1829 62.2171 7.22681 131.563 -71.363 182.094 PRESSAVG: 203000 -71.3292 26.6532 94.9806 -11.846 126.295 152.093 20.9639 39.1616 40.232 GPRESSAVG: 203000 -70.6932 21.5257 88.5589 -6.24325 121.541 131.112 25.2992 47.5726 43.003 TIMING: 203000 CPU: 616.575, 0.00331853/step Wall: 616.575, 0.00331853/step, 0.273778 hours remaining, 206.179688 MB of memory in use. ENERGY: 203000 747.2410 2083.2351 1973.4446 119.4186 -206340.0707 17740.5002 117.6591 0.0000 34320.5737 -149237.9984 299.7301 -183558.5721 -149139.8871 299.0958 41.7856 73.2567 555303.2884 31.7327 31.2834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 203000 PRESSURE: 203040 98.1285 55.2961 36.3618 -11.2909 213.591 73.2615 10.7466 87.5499 -37.4206 GPRESSURE: 203040 101.394 35.8707 -112.8 -71.0321 270.784 61.9736 72.0468 76.8398 4.1791 PRESSAVG: 203040 -55.1012 46.8921 122.786 -11.6863 -126.408 35.2121 65.6579 -8.05805 157.235 GPRESSAVG: 203040 -59.6776 39.7685 110.672 -9.52179 -121.921 39.2532 67.9938 -12.8074 156.531 TIMING: 203040 CPU: 616.695, 0.00300939/step Wall: 616.695, 0.00300939/step, 0.248241 hours remaining, 206.179688 MB of memory in use. ENERGY: 203040 715.8287 2106.6649 1974.3233 123.9813 -206344.9478 17843.1326 111.0451 0.0000 34284.1992 -149185.7726 299.4124 -183469.9719 -149083.8091 299.8838 91.4330 125.4524 555129.1792 -8.0914 -8.3559 PRESSURE: 203080 22.2886 101.771 -51.94 18.7212 -147.768 -18.8168 -26.505 245.017 -207.677 GPRESSURE: 203080 26.0872 70.6219 -102.567 23.3403 -115.232 -110.439 56.8616 202.911 -138.979 PRESSAVG: 203080 35.6747 71.6667 -73.4053 -10.7681 -99.4542 -96.0395 -69.18 52.5956 5.50887 GPRESSAVG: 203080 39.226 71.6646 -75.3494 -10.0056 -106.166 -85.66 -70.3166 49.8752 8.19723 TIMING: 203080 CPU: 616.811, 0.00290329/step Wall: 616.811, 0.00290329/step, 0.239457 hours remaining, 206.179688 MB of memory in use. ENERGY: 203080 765.2910 2066.3750 1960.7323 119.2097 -206335.2016 17792.7913 124.2042 0.0000 34343.7031 -149162.8949 299.9321 -183506.5981 -149059.9291 300.0326 -111.0521 -76.0412 555920.1857 -19.4236 -19.5808 PRESSURE: 203120 45.9425 21.41 -106.121 -14.6231 37.213 36.1708 -90.3701 357.344 94.7615 GPRESSURE: 203120 114.982 -27.3466 -107.398 12.6477 0.980558 118.312 -35.6459 359.938 156.53 PRESSAVG: 203120 14.8836 33.7418 -38.9319 -18.2779 -22.6053 -132.226 -0.7661 170.493 -50.8155 GPRESSAVG: 203120 11.7014 40.2984 -31.1843 -22.4525 -18.7596 -139.102 -7.9215 164.763 -53.0664 TIMING: 203120 CPU: 616.929, 0.00294481/step Wall: 616.929, 0.00294481/step, 0.242848 hours remaining, 206.179688 MB of memory in use. ENERGY: 203120 713.5237 2095.1629 1968.5981 117.5389 -206289.0891 17725.9368 119.1149 0.0000 34341.8439 -149207.3699 299.9159 -183549.2138 -149104.1807 299.0825 59.3056 90.8311 555221.1947 -19.5124 -20.0415 PRESSURE: 203160 -47.808 -48.9704 -100.955 -107.496 -23.4832 -172.287 -113.15 97.4752 80.3246 GPRESSURE: 203160 -5.83235 -82.1893 -148.023 -137.754 15.3687 -160.703 -204.162 23.9957 91.566 PRESSAVG: 203160 13.6949 -35.299 -72.516 -87.8084 -30.8447 -123.796 -79.2952 176.443 -19.692 GPRESSAVG: 203160 11.8625 -43.064 -72.6867 -81.746 -29.8671 -123.149 -77.912 184.893 -19.1026 TIMING: 203160 CPU: 617.046, 0.00291224/step Wall: 617.046, 0.00291224/step, 0.24013 hours remaining, 206.179688 MB of memory in use. ENERGY: 203160 733.2227 2119.8339 1969.0769 112.8916 -206059.1653 17640.2472 109.7644 0.0000 34152.9702 -149221.1584 298.2664 -183374.1286 -149120.9773 299.0182 3.0111 33.7008 555211.0370 -12.2806 -12.3691 PRESSURE: 203200 191.618 -130.872 -58.2675 -189.518 357.622 -174.529 -54.5434 -28.852 108.343 GPRESSURE: 203200 210.82 -184.228 -133.472 -52.9802 368.593 -176.094 13.0871 15.5234 179.347 PRESSAVG: 203200 -62.8855 -87.2627 0.61189 -136.583 114.318 -160.657 -3.61128 42.5651 -148.088 GPRESSAVG: 203200 -64.3802 -77.1091 7.47686 -148.075 115.971 -156.726 -5.00332 38.1041 -148.645 TIMING: 203200 CPU: 617.162, 0.00289949/step Wall: 617.162, 0.00289949/step, 0.239046 hours remaining, 206.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 203200 739.5985 2117.4317 1964.8068 122.0072 -206669.8303 18014.2903 109.8324 0.0000 34375.4502 -149226.4131 300.2094 -183601.8633 -149131.6685 298.7251 219.1945 252.9198 554185.8912 -32.2184 -32.3512 PRESSURE: 203240 16.1868 -78.0034 155.031 -144.925 473.078 -66.6133 112.583 -33.7971 120.424 GPRESSURE: 203240 76.237 -51.7708 103.117 -203.945 502.327 -106.549 131.648 -64.5312 123.257 PRESSAVG: 203240 19.6056 55.6664 4.07785 -9.70861 213.687 -230.107 -18.113 -119.595 -133.305 GPRESSAVG: 203240 23.3947 62.1887 2.25041 -13.7683 211.833 -239.503 -18.3929 -106.41 -135.144 TIMING: 203240 CPU: 617.277, 0.00289579/step Wall: 617.277, 0.00289579/step, 0.23871 hours remaining, 206.179688 MB of memory in use. ENERGY: 203240 735.7458 2082.9555 2005.6631 107.5151 -206729.1717 18136.2741 124.5674 0.0000 34350.4641 -149185.9866 299.9911 -183536.4506 -149083.2147 298.7874 203.2296 233.9403 555277.3121 33.3294 33.3611 PRESSURE: 203280 -157.211 21.7801 -76.4748 -26.3775 -248.191 -7.41657 -78.7564 -112.075 -203.498 GPRESSURE: 203280 -105.032 26.4313 2.6012 -24.3712 -171.234 -41.7287 -188.868 -73.0924 -246.595 PRESSAVG: 203280 -89.0126 -23.8776 68.4041 -87.6862 144.731 -67.7616 46.5965 -113.766 -4.56911 GPRESSAVG: 203280 -88.9009 -35.598 64.4956 -71.0608 145.036 -62.4278 54.4173 -126.908 -6.96211 TIMING: 203280 CPU: 617.394, 0.00290325/step Wall: 617.394, 0.00290325/step, 0.239292 hours remaining, 206.179688 MB of memory in use. ENERGY: 203280 759.6494 2087.0165 1995.2662 121.3083 -206261.0079 17792.2189 126.6407 0.0000 34174.2404 -149204.6675 298.4521 -183378.9079 -149102.7385 298.6808 -202.9667 -174.2871 556254.9877 17.0496 16.3911 PRESSURE: 203320 -208.702 -11.4758 65.422 -21.0835 -171.805 155.025 86.1857 -24.38 -143.233 GPRESSURE: 203320 -153.12 -45.0614 110.785 -15.1876 -185.166 119.322 33.3531 -85.119 -93.3308 PRESSAVG: 203320 3.76674 -60.7439 -4.69535 -92.8058 -51.4173 28.8506 2.163 -104.946 -45.3453 GPRESSAVG: 203320 4.24274 -50.5896 -2.79952 -93.8088 -57.4241 19.9486 0.650529 -99.0856 -38.4819 TIMING: 203320 CPU: 617.511, 0.00293655/step Wall: 617.511, 0.00293655/step, 0.242004 hours remaining, 206.179688 MB of memory in use. ENERGY: 203320 707.0543 2066.1009 1988.4093 126.6230 -206220.4982 17655.8545 120.5583 0.0000 34449.9149 -149105.9829 300.8597 -183555.8978 -149009.2847 298.6463 -174.5803 -143.8722 556352.3705 -30.9986 -30.5544 PRESSURE: 203360 51.5237 -130.275 -103.189 -85.485 77.6536 167.715 -29.0186 -22.9588 50.7906 GPRESSURE: 203360 21.3502 -92.0486 -67.1274 -121.637 142.903 110.244 19.3553 -36.6742 115.12 PRESSAVG: 203360 -35.1582 -83.738 -52.7432 -74.4346 -26.7428 121.767 3.9722 -67.4404 92.1121 GPRESSAVG: 203360 -34.9295 -88.6191 -54.2225 -84.9985 -25.3833 116.715 0.313007 -59.9191 89.0306 TIMING: 203360 CPU: 617.628, 0.00291174/step Wall: 617.628, 0.00291174/step, 0.239927 hours remaining, 206.179688 MB of memory in use. ENERGY: 203360 713.6239 2077.8233 1990.3504 115.2861 -206049.1651 17711.6368 116.2090 0.0000 34142.9902 -149181.2453 298.1792 -183324.2355 -149087.7600 299.4330 59.9893 93.1246 556541.1342 10.0704 9.5726 PRESSURE: 203400 -176.824 -254.743 82.9019 -161.46 68.116 163.62 119.327 -26.1354 -68.8996 GPRESSURE: 203400 -72.7729 -226.083 17.7343 -181.385 49.086 189.479 53.6739 -66.8961 -47.5251 PRESSAVG: 203400 -11.1573 -134.329 -25.9792 -61.4544 -26.4587 244.036 37.4223 54.6837 50.3887 GPRESSAVG: 203400 -2.42278 -124.153 -27.0154 -62.235 -24.297 256.38 33.7757 47.6972 42.2752 TIMING: 203400 CPU: 617.743, 0.00287908/step Wall: 617.743, 0.00287908/step, 0.237204 hours remaining, 206.179688 MB of memory in use. ENERGY: 203400 764.0763 2072.2764 1975.8469 111.5291 -206054.0186 17782.4068 117.5221 0.0000 34138.4212 -149091.9398 298.1393 -183230.3610 -148997.9152 299.2164 -59.2024 -23.7373 556076.5158 4.2576 5.1851 PRESSURE: 203440 118.796 -249.984 245.68 -120.046 -198.381 199.283 205.99 108.243 3.12584 GPRESSURE: 203440 78.2252 -205.259 130.276 -145.453 -100.184 191.612 235.965 104.386 41.7544 PRESSAVG: 203440 82.5186 -151.595 41.9142 -30.0898 -25.6763 166.926 44.083 -0.829925 -19.5997 GPRESSAVG: 203440 69.0046 -175.022 45.9434 -21.1898 -17.8936 162.991 44.7877 2.49551 -12.893 TIMING: 203440 CPU: 617.857, 0.00285784/step Wall: 617.857, 0.00285783/step, 0.235422 hours remaining, 206.179688 MB of memory in use. ENERGY: 203440 712.4287 2054.1045 1979.3562 116.3022 -205908.9110 17677.7823 122.2809 0.0000 34208.4331 -149038.2230 298.7508 -183246.6561 -148945.8628 298.4180 -25.4863 6.5986 556190.6727 12.4142 12.7393 PRESSURE: 203480 56.6654 50.8611 61.0209 146.406 -125.815 1.2285 14.8845 41.4919 -100.622 GPRESSURE: 203480 156.173 85.6261 40.3488 33.764 -161.24 45.0277 -13.6435 -118.562 -56.4086 PRESSAVG: 203480 67.7326 -79.2827 93.7366 29.9613 -80.5384 75.551 56.6362 58.4246 62.8639 GPRESSAVG: 203480 72.2566 -77.466 88.1353 29.5616 -88.3496 80.4223 58.822 57.0271 65.4638 TIMING: 203480 CPU: 617.972, 0.00288015/step Wall: 617.972, 0.00288015/step, 0.237228 hours remaining, 206.179688 MB of memory in use. ENERGY: 203480 727.1949 2051.6209 1984.4933 113.6530 -205964.9938 17758.3325 119.9428 0.0000 34159.0313 -149050.7250 298.3193 -183209.7563 -148955.7283 298.3126 -56.5905 -20.4919 556474.9422 16.6861 16.4569 PRESSURE: 203520 -228.55 -51.3657 41.2455 7.93922 84.5976 2.77856 -3.65786 56.681 -159.726 GPRESSURE: 203520 -219.108 27.8026 -25.9725 -28.1763 172.125 -145.726 43.6247 62.2457 -162.419 PRESSAVG: 203520 -44.6253 -82.0719 70.2247 -6.91901 -24.7863 -143.534 17.0811 -74.111 -33.9641 GPRESSAVG: 203520 -45.8484 -80.1945 68.4319 -1.67589 -20.0242 -155.825 20.0147 -74.6202 -37.128 TIMING: 203520 CPU: 618.088, 0.00290111/step Wall: 618.088, 0.00290111/step, 0.238923 hours remaining, 206.179688 MB of memory in use. ENERGY: 203520 719.2692 2088.5679 1985.3799 117.8045 -206012.3450 17676.6456 109.8067 0.0000 34169.3935 -149145.4777 298.4098 -183314.8712 -149048.1281 298.8104 -101.2263 -69.8008 555888.4049 -34.4586 -34.3335 PRESSURE: 203560 152.84 -191.268 227.738 -219.14 -37.34 -201.145 193.68 -155.956 -79.207 GPRESSURE: 203560 175.918 -187.984 246.621 -190.552 8.93766 -170.622 239.608 -120.487 -50.5725 PRESSAVG: 203560 20.9876 -45.7617 115.737 -32.5665 -9.50991 -139.773 73.5191 -81.5534 -56.972 GPRESSAVG: 203560 29.3681 -41.7659 121.356 -33.6412 -13.1606 -133.527 59.4429 -84.6084 -63.385 TIMING: 203560 CPU: 618.204, 0.00289557/step Wall: 618.204, 0.00289557/step, 0.238434 hours remaining, 206.179688 MB of memory in use. ENERGY: 203560 690.8995 2067.9879 1977.9469 100.4816 -206160.6990 17795.1919 116.6258 0.0000 34213.2347 -149198.3307 298.7927 -183411.5655 -149100.5264 298.9539 12.0977 44.7612 555392.2419 -15.1648 -15.7258 PRESSURE: 203600 -138.517 6.19411 -77.5561 -21.4227 -40.1095 -146.195 -124.872 -74.8975 -292.497 GPRESSURE: 203600 -114.552 40.3907 -38.3234 7.73554 -11.8506 -170.16 -119.191 -145.492 -228.744 PRESSAVG: 203600 138.957 -65.6502 24.639 -77.8113 -11.9442 -142.505 -17.4295 -113.114 -108.262 GPRESSAVG: 203600 133.598 -67.5901 28.0957 -82.8724 -12.6154 -150.129 -4.48585 -104.306 -102.638 TIMING: 203600 CPU: 618.32, 0.00289145/step Wall: 618.32, 0.00289145/step, 0.238063 hours remaining, 206.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 203600 764.1497 2112.4574 1970.9908 124.1246 -206143.5141 17738.5684 126.5471 0.0000 34097.1867 -149209.4894 297.7792 -183306.6761 -149112.8314 298.2888 -157.0411 -118.3822 556362.4317 6.2504 6.1151 PRESSURE: 203640 -21.2213 -144.651 206.349 -190.89 -106.085 -156.199 117.672 -48.955 47.325 GPRESSURE: 203640 35.1376 -88.3715 126.204 -200.893 -81.4163 -129.706 213.229 19.3285 69.2651 PRESSAVG: 203640 60.3126 9.49856 100.506 -41.5256 -38.6073 -83.9399 35.5231 18.0564 -105.053 GPRESSAVG: 203640 58.8766 17.4279 90.7026 -39.3655 -40.765 -68.1088 31.6504 9.35291 -100.173 TIMING: 203640 CPU: 618.435, 0.00288556/step Wall: 618.435, 0.00288556/step, 0.237545 hours remaining, 206.179688 MB of memory in use. ENERGY: 203640 735.4769 2135.6228 1992.1716 108.7816 -206459.3740 17965.9113 107.2426 0.0000 34133.6536 -149280.5136 298.0977 -183414.1672 -149184.4730 298.3231 -26.6604 7.6621 556150.9770 -27.7826 -27.3536 PRESSURE: 203680 109.938 7.76468 17.2321 -12.6035 153.411 51.5874 -40.049 80.4592 124.597 GPRESSURE: 203680 132.718 14.8793 -85.1736 -11.0476 179.448 91.8259 42.1995 -21.6822 174.388 PRESSAVG: 203680 -29.9124 -60.4097 105.37 -95.7089 166.307 -70.1539 27.0269 10.6609 1.04165 GPRESSAVG: 203680 -24.3264 -68.9103 110.548 -92.1644 164.789 -63.3831 32.5561 14.0349 -2.0861 TIMING: 203680 CPU: 618.55, 0.0028822/step Wall: 618.55, 0.0028822/step, 0.237237 hours remaining, 206.179688 MB of memory in use. ENERGY: 203680 734.3928 2086.2343 1970.9205 106.8787 -206653.8955 18080.2971 106.5008 0.0000 34318.8095 -149249.8616 299.7147 -183568.6711 -149150.4966 298.8825 129.3157 162.1844 555843.0813 45.8122 46.1256 PRESSURE: 203720 40.1648 -25.1153 1.4747 -5.76059 -43.8605 70.4942 -43.3151 153.36 -278.142 GPRESSURE: 203720 121.031 -38.7933 6.11366 64.6508 -31.1295 61.7295 2.77942 201.813 -275.604 PRESSAVG: 203720 38.3337 7.83153 -30.9824 14.0779 60.3646 128.757 -75.3615 176.536 -77.4368 GPRESSAVG: 203720 36.2449 14.0677 -29.807 12.8672 61.5834 115.983 -74.0446 176.858 -75.4891 TIMING: 203720 CPU: 618.667, 0.00291487/step Wall: 618.667, 0.00291487/step, 0.239894 hours remaining, 206.179688 MB of memory in use. ENERGY: 203720 757.5456 2073.6709 2029.8945 120.5937 -206309.6012 17840.8688 116.4064 0.0000 34013.3431 -149357.2783 297.0470 -183370.6214 -149262.0712 298.2605 -93.9459 -61.9008 556286.3609 7.0872 7.4464 PRESSURE: 203760 48.9391 41.4051 -7.94683 46.6804 -3.46016 -202.312 -53.7341 -66.891 -156.297 GPRESSURE: 203760 90.9191 22.7664 -28.6421 45.0833 28.0886 -199.549 -58.9588 -17.6337 -123.34 PRESSAVG: 203760 116.032 -62.165 -19.0637 -43.3508 81.5916 -45.4093 -80.6195 69.451 -194.863 GPRESSAVG: 203760 114.301 -57.3573 -27.1743 -51.0122 87.9218 -46.8585 -89.6763 71.7516 -198.963 TIMING: 203760 CPU: 618.783, 0.00290102/step Wall: 618.783, 0.00290102/step, 0.238722 hours remaining, 206.179688 MB of memory in use. ENERGY: 203760 733.2624 2056.5229 1972.5000 113.3058 -206444.9706 17872.5643 116.6217 0.0000 34266.2659 -149313.9275 299.2558 -183580.1934 -149217.9716 297.1449 -36.9393 -1.4441 555933.3797 0.9202 1.0866 PRESSURE: 203800 136.771 -147.858 64.9015 -212.917 -70.4839 88.8607 46.3156 93.7409 -233.744 GPRESSURE: 203800 171.366 -199.894 50.6995 -187.951 -17.8832 103.79 1.28747 136.557 -223.673 PRESSAVG: 203800 95.6618 -35.9995 52.4788 -77.2525 -19.4774 18.9076 39.7382 88.8088 -83.7348 GPRESSAVG: 203800 94.9144 -35.2916 60.4075 -73.1573 -21.8327 18.2048 33.1144 84.0714 -80.7534 TIMING: 203800 CPU: 618.9, 0.00291905/step Wall: 618.9, 0.00291905/step, 0.240173 hours remaining, 206.179688 MB of memory in use. ENERGY: 203800 725.6408 2059.9900 2001.7911 110.5427 -206565.9572 17953.4814 114.6468 0.0000 34273.5025 -149326.3617 299.3190 -183599.8642 -149232.1404 298.6910 -55.8192 -23.3967 556631.0051 -2.5168 -2.5572 PRESSURE: 203840 500.352 -14.5647 56.9725 -69.4273 38.7075 -59.4319 33.65 -31.8678 -457.843 GPRESSURE: 203840 457.239 -27.2535 52.6923 -116.495 118.092 -58.854 67.2088 -17.9682 -381.361 PRESSAVG: 203840 235.46 -70.0692 34.6473 -132.962 46.1799 11.4897 -1.18464 27.1168 -306.025 GPRESSAVG: 203840 233.283 -72.1674 34.3176 -131.93 50.5592 22.7174 7.0046 25.575 -308.38 TIMING: 203840 CPU: 619.016, 0.00289988/step Wall: 619.016, 0.00289988/step, 0.238563 hours remaining, 206.179688 MB of memory in use. ENERGY: 203840 747.2520 2093.8286 1981.0850 121.1902 -206734.2960 18162.6605 125.0353 0.0000 34157.9298 -149345.3146 298.3097 -183503.2445 -149240.8523 298.9251 27.0723 64.6566 556483.4343 -8.1285 -8.1793 PRESSURE: 203880 124.052 -191.088 191.391 -191.568 113.785 -230.055 148.284 -163.319 -128.972 GPRESSURE: 203880 170.531 -153.464 169.091 -228.551 108.241 -249.039 170.388 -138.447 -73.3627 PRESSAVG: 203880 290.183 -10.0489 101.38 -36.996 84.8619 -103.425 83.4964 -64.94 -170.009 GPRESSAVG: 203880 292.977 -5.78787 93.7862 -42.8799 74.8652 -108.389 88.013 -71.4982 -162.167 TIMING: 203880 CPU: 619.132, 0.00291162/step Wall: 619.132, 0.00291162/step, 0.239497 hours remaining, 206.179688 MB of memory in use. ENERGY: 203880 720.8904 2089.4010 1971.7749 104.2577 -206320.5921 17923.5434 124.1943 0.0000 33966.3508 -149420.1795 296.6366 -183386.5304 -149324.5223 297.3403 36.2881 68.4697 556781.0321 68.3450 68.5583 PRESSURE: 203920 85.2983 69.8916 -1.70726 112.048 -38.8283 -24.7655 -120.344 44.7143 -185.854 GPRESSURE: 203920 141.148 3.17111 69.6429 127.069 -46.2829 19.699 -104.384 74.8096 -134.615 PRESSAVG: 203920 189.456 -39.7211 93.535 -22.6515 -27.2861 -101.571 11.3743 -24.3119 -181.687 GPRESSAVG: 203920 192.452 -48.9637 99.4996 -21.6215 -24.8697 -93.6533 1.18748 -21.9381 -186.981 TIMING: 203920 CPU: 619.249, 0.00292108/step Wall: 619.249, 0.00292108/step, 0.240243 hours remaining, 206.179688 MB of memory in use. ENERGY: 203920 735.5188 2053.8397 2003.1346 104.7042 -206277.3088 17785.1316 111.8359 0.0000 34018.4581 -149464.6861 297.0917 -183483.1441 -149371.9767 297.3863 -46.4613 -13.2500 556725.6099 -6.5058 -6.4661 PRESSURE: 203960 -259.985 -89.0628 307.169 -31.238 -155.358 249.592 225.879 198.191 -41.4159 GPRESSURE: 203960 -195.991 -117.54 298.017 -26.5047 -138.383 266.261 238.635 247.329 -15.8434 PRESSAVG: 203960 -49.6219 -134.627 134.212 -86.0341 8.34989 -6.63995 20.8404 -8.37592 32.6492 GPRESSAVG: 203960 -51.0714 -131.976 139.173 -80.6692 10.2579 -1.47562 20.7597 -4.50099 32.5281 TIMING: 203960 CPU: 619.365, 0.0028844/step Wall: 619.365, 0.0028844/step, 0.237194 hours remaining, 206.179688 MB of memory in use. ENERGY: 203960 734.0166 2081.9160 1982.3825 117.4480 -206310.5136 17709.9882 112.4555 0.0000 34214.5800 -149357.7268 298.8044 -183572.3069 -149269.3588 297.9486 -152.2529 -116.7393 557230.6997 -2.8743 -2.7618 PRESSURE: 204000 -234.086 154.878 46.1138 222.258 -155.471 -115.275 40.7226 -96.0279 -266.509 GPRESSURE: 204000 -193.654 120.125 9.00908 219.085 -176.88 -179.798 64.227 -52.1523 -191.041 PRESSAVG: 204000 -60.2119 7.78622 95.8395 85.9832 -9.49256 -10.422 49.1446 -27.1104 -30.4408 GPRESSAVG: 204000 -60.7532 7.64264 100.999 80.5306 -16.4887 -21.4808 51.7335 -29.7144 -22.8505 TIMING: 204000 CPU: 619.481, 0.00291971/step Wall: 619.481, 0.00291971/step, 0.240065 hours remaining, 206.179688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 204000 694.0897 2046.8668 2002.0314 103.0159 -206071.6598 17585.0614 111.0130 0.0000 34203.5557 -149326.0257 298.7082 -183529.5815 -149229.7199 298.2990 -218.6885 -187.1916 557632.1048 -33.3817 -33.3641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 204000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 204000 WRITING COORDINATES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 204000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 204040 -45.3414 22.6777 -161.078 -35.3757 -436.907 66.9876 -79.8361 138.76 255.057 GPRESSURE: 204040 16.3816 11.5658 -133.416 74.791 -378.023 31.9722 -88.693 167.75 225.63 PRESSAVG: 204040 -29.3568 53.5524 -74.156 52.5275 -120.592 -52.7428 -26.7899 -23.626 89.5856 GPRESSAVG: 204040 -28.8137 51.224 -86.3434 60.9166 -117.408 -51.2584 -18.4183 -27.6328 86.537 TIMING: 204040 CPU: 619.743, 0.00655115/step Wall: 619.743, 0.00655115/step, 0.538577 hours remaining, 206.304688 MB of memory in use. ENERGY: 204040 717.5948 2079.8904 1969.7860 116.3555 -206348.4440 17775.8180 121.2172 0.0000 34205.1464 -149362.6356 298.7221 -183567.7820 -149273.4652 298.5303 -75.7303 -45.3373 556969.0053 -20.1210 -19.8948 PRESSURE: 204080 -144.206 200.69 45.5238 82.7746 -429.963 -134.874 95.2027 53.2348 -451.365 GPRESSURE: 204080 -183.294 163.368 22.8336 65.5834 -388.987 -145.68 96.3074 69.4227 -346.529 PRESSAVG: 204080 -46.3952 -64.9055 17.6246 -155.093 -156.895 -35.9725 84.2388 105.763 87.194 GPRESSAVG: 204080 -48.9051 -67.5474 9.51155 -163.827 -149.769 -30.1924 80.1751 107.558 80.5211 TIMING: 204080 CPU: 619.859, 0.00289362/step Wall: 619.859, 0.00289362/step, 0.237855 hours remaining, 206.304688 MB of memory in use. ENERGY: 204080 749.2723 2060.6167 1972.6674 119.1472 -205874.4407 17459.3443 121.9040 0.0000 34093.1203 -149298.3686 297.7437 -183391.4889 -149199.1147 297.9469 -341.8445 -306.2701 558113.6234 -38.6987 -39.3844 PRESSURE: 204120 -55.5095 -39.7421 11.5523 -128.397 -256.413 77.7791 84.5179 316.762 108.427 GPRESSURE: 204120 -47.7047 21.0088 59.7932 -179.619 -147.109 30.1873 46.1454 248.893 78.3477 PRESSAVG: 204120 101.262 -36.1183 -13.8216 -145.853 -108.582 56.98 51.9813 266.438 31.6192 GPRESSAVG: 204120 103.693 -31.9663 2.42852 -149.87 -108.222 50.0079 44.2975 272.261 28.9314 TIMING: 204120 CPU: 619.977, 0.00293618/step Wall: 619.977, 0.00293619/step, 0.241322 hours remaining, 206.304688 MB of memory in use. ENERGY: 204120 756.3559 2079.2723 1971.8555 115.7545 -206465.2298 17869.0857 123.4136 0.0000 34314.4894 -149235.0029 299.6770 -183549.4923 -149142.8243 299.4706 -67.8318 -38.8221 556421.2469 8.1000 8.1341 PRESSURE: 204160 253.513 -35.6134 39.7105 -96.7853 34.6431 159.529 98.0542 329.13 -192.504 GPRESSURE: 204160 335.145 24.1941 94.481 -173.354 12.3029 69.6215 -23.4144 323.555 -153.898 PRESSAVG: 204160 94.9986 74.6662 -42.8755 4.12682 7.04243 -56.1548 29.1153 172.047 -81.2391 GPRESSAVG: 204160 92.8307 76.4884 -44.8328 9.55207 0.411808 -61.2635 31.1403 166.625 -72.5106 TIMING: 204160 CPU: 620.093, 0.00290549/step Wall: 620.093, 0.00290549/step, 0.238767 hours remaining, 206.304688 MB of memory in use. ENERGY: 204160 745.3029 2090.0664 1998.1760 116.9458 -206255.2648 17983.4555 111.4331 0.0000 34074.7563 -149135.1288 297.5833 -183209.8851 -149037.2506 299.5928 31.8838 64.5169 557676.3548 6.9340 6.9106 PRESSURE: 204200 121.037 95.136 -49.2427 44.9452 -41.7723 77.0064 -0.660545 101.553 -82.9807 GPRESSURE: 204200 144.952 33.1969 -8.98303 103.487 1.2194 41.5288 26.4582 119.619 -56.6833 PRESSAVG: 204200 151.49 6.8037 -16.2076 -48.3404 -70.1514 77.779 46.1378 166.168 -94.195 GPRESSAVG: 204200 154.882 1.71487 -13.1547 -42.2611 -68.1196 75.7059 44.6882 170.422 -100.641 TIMING: 204200 CPU: 620.21, 0.00292873/step Wall: 620.21, 0.00292873/step, 0.240644 hours remaining, 206.304688 MB of memory in use. ENERGY: 204200 722.3850 2085.6251 1977.6186 112.5647 -206348.6451 18039.4040 115.7143 0.0000 34164.9808 -149130.3526 298.3713 -183295.3334 -149042.0001 299.4351 -1.2386 29.8292 558721.6217 -4.2855 -4.6262 PRESSURE: 204240 -27.6944 171.585 58.9163 102.038 33.9796 9.52439 9.47699 -48.9723 -63.7089 GPRESSURE: 204240 -23.477 142.301 56.6955 120.729 61.1367 -19.2402 27.3173 -55.4362 1.03679 PRESSAVG: 204240 77.2986 131.624 13.3946 73.246 64.8908 57.5319 12.8193 39.3125 -143.282 GPRESSAVG: 204240 68.5553 144.287 9.83602 66.1317 63.1892 65.6558 12.7057 42.6574 -133.87 TIMING: 204240 CPU: 620.326, 0.0029113/step Wall: 620.326, 0.0029113/step, 0.239179 hours remaining, 206.304688 MB of memory in use. ENERGY: 204240 748.3898 2100.6088 1991.0787 115.3930 -206345.3984 17990.8229 114.0441 0.0000 34194.3979 -149090.6631 298.6282 -183285.0610 -148995.4321 298.1965 -19.1413 12.8988 557967.8309 -0.3642 -0.7084 PRESSURE: 204280 84.2703 117.109 136.457 82.8036 109.68 -50.5744 96.2523 -113.248 95.3065 GPRESSURE: 204280 145.493 136.366 207.448 52.948 124.459 81.2256 104.303 -176.71 124.54 PRESSAVG: 204280 67.5597 129.53 47.7165 70.4408 60.2372 38.5019 -2.29958 -34.449 -36.2826 GPRESSAVG: 204280 73.5298 126.154 54.405 69.1883 59.5999 43.8654 9.13742 -41.1313 -39.9414 TIMING: 204280 CPU: 620.442, 0.00288019/step Wall: 620.442, 0.00288019/step, 0.236591 hours remaining, 206.304688 MB of memory in use. ENERGY: 204280 747.8724 2100.6633 2000.3175 113.8703 -206361.8505 18013.9708 117.0394 0.0000 34163.8975 -149104.2194 298.3618 -183268.1168 -149007.5102 298.1837 96.4189 131.4971 558429.1805 30.5048 31.0628 LDB: ============= START OF LOAD BALANCING ============== 623.85 LDB: ============== END OF LOAD BALANCING =============== 623.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 623.852 PRESSURE: 204320 -33.4543 40.5943 91.2744 67.9295 -227.604 -4.354 -9.47826 -57.0655 -253.118 GPRESSURE: 204320 -13.9024 42.1302 64.173 -3.71313 -204.497 12.5406 -29.8796 -17.1561 -192.291 PRESSAVG: 204320 99.4155 48.8747 19.4802 43.8963 10.7965 -23.8909 -40.598 -66.2616 -55.4636 GPRESSAVG: 204320 101.409 37.6987 6.4451 55.8797 10.3653 -24.4006 -47.9929 -66.9651 -57.8093 TIMING: 204320 CPU: 620.559, 0.00293012/step Wall: 620.559, 0.00293012/step, 0.240661 hours remaining, 205.394531 MB of memory in use. ENERGY: 204320 742.8128 2024.1751 2001.9896 121.7062 -205986.6600 17586.4758 111.5629 0.0000 34302.7474 -149095.1903 299.5744 -183397.9377 -148992.8316 298.5135 -171.3922 -136.8971 558763.0961 18.2495 17.9883 PRESSURE: 204360 -332.414 -37.7223 174.571 11.9993 -142.391 -32.2608 131.236 -101.906 -161.46 GPRESSURE: 204360 -264.844 0.504804 184.266 -19.4329 -123.868 61.1172 82.6072 -144.084 -150.808 PRESSAVG: 204360 -56.4617 40.0469 168.056 87.3371 15.7339 -64.8261 74.7772 -131.518 -147.079 GPRESSAVG: 204360 -56.5223 47.2321 176.798 89.2199 20.3598 -68.8019 67.8842 -128.042 -152.313 TIMING: 204360 CPU: 620.677, 0.00295766/step Wall: 620.677, 0.00295766/step, 0.24289 hours remaining, 205.394531 MB of memory in use. ENERGY: 204360 744.2463 2075.5870 1996.8247 119.5562 -206086.1234 17698.9669 122.8798 0.0000 34215.4448 -149112.6177 298.8120 -183328.0625 -149011.0136 299.2339 -212.0881 -179.8399 559251.2666 -62.6022 -62.8254 LDB: ============= START OF LOAD BALANCING ============== 624.145 LDB: Largest compute 4827 load 0.028914 is 24.6% of average load 0.117653 LDB: Average compute 0.001718 is 1.5% of average load 0.117653 LDB: TIME 624.147 LOAD: AVG 0.117653 MAX 0.160597 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.395 MB LDB: TIME 624.148 LOAD: AVG 0.117653 MAX 0.160597 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.457 MB LDB: TIME 624.148 LOAD: AVG 0.117653 MAX 0.160597 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.457 MB LDB: ============== END OF LOAD BALANCING =============== 624.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 624.154 PRESSURE: 204400 45.6293 145.534 196.96 175.676 -67.1347 14.4346 175.434 66.6922 80.0774 GPRESSURE: 204400 87.0429 134.708 77.2142 143.506 -37.2525 80.5391 194.573 63.2695 115.447 PRESSAVG: 204400 56.3376 -68.3687 157.652 -27.1998 0.233607 30.2336 140.578 23.7604 20.7498 GPRESSAVG: 204400 52.1175 -71.7091 145.27 -33.7588 2.16698 29.0958 150.247 22.8421 23.6775 TIMING: 204400 CPU: 620.803, 0.00314117/step Wall: 620.803, 0.00314118/step, 0.257925 hours remaining, 204.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 204400 758.9847 2071.5460 1975.1740 113.7816 -206344.3543 17939.1447 119.4742 0.0000 34253.7358 -149112.5134 299.1464 -183366.2492 -149017.6638 298.3855 19.5240 55.0792 558310.5934 25.7737 25.9873 PRESSURE: 204440 -30.9718 -70.5664 78.4036 -54.7886 -39.4989 -110.701 102.775 45.4018 94.0981 GPRESSURE: 204440 2.69979 -68.6541 198.336 -138.142 -49.2965 -133.092 43.1048 38.8621 155.018 PRESSAVG: 204440 50.7216 60.3828 79.0373 90.3272 -52.8414 -101.33 81.614 -0.941184 48.5308 GPRESSAVG: 204440 54.7618 60.5189 82.5818 81.2978 -55.8013 -106.706 84.9012 0.792655 47.221 TIMING: 204440 CPU: 620.92, 0.00293134/step Wall: 620.92, 0.00293134/step, 0.240663 hours remaining, 204.878906 MB of memory in use. ENERGY: 204440 734.7290 2093.8604 1963.9881 126.3094 -206236.3150 17977.7560 113.5322 0.0000 34161.9701 -149064.1697 298.3450 -183226.1398 -148967.2758 299.1259 7.8758 36.1403 558731.7223 15.4704 15.3939 PRESSURE: 204480 198.814 -59.333 -20.8493 -87.3672 38.1824 -206.156 5.23112 -43.6483 43.9023 GPRESSURE: 204480 272.688 -147.149 65.2782 13.1337 30.395 -135.459 -75.8841 -73.4889 91.9028 PRESSAVG: 204480 19.766 -91.8931 -4.28707 -95.3665 2.3997 -147.292 34.5168 17.0809 4.84855 GPRESSAVG: 204480 17.3478 -83.2876 -5.71553 -89.5311 -0.267901 -151.112 39.566 19.7025 11.1895 TIMING: 204480 CPU: 621.037, 0.00291926/step Wall: 621.037, 0.00291926/step, 0.239639 hours remaining, 204.878906 MB of memory in use. ENERGY: 204480 723.1403 2102.7204 1977.9164 126.9245 -206451.4035 18097.4536 115.3768 0.0000 34345.4079 -148962.4636 299.9470 -183307.8715 -148869.0103 299.1593 93.6329 131.6620 558629.9449 9.0048 9.4231 PRESSURE: 204520 -154.663 -46.1088 338.823 -80.6118 -89.8636 -13.4551 293.235 85.0072 57.197 GPRESSURE: 204520 -114.482 -13.9676 272.998 -133.712 -74.6968 -27.3304 375.01 138.959 107.965 PRESSAVG: 204520 -69.9964 46.168 117.285 4.60473 -94.5631 -165.273 99.841 -35.5882 72.9783 GPRESSAVG: 204520 -70.2579 43.3249 124.831 3.58441 -88.1349 -164.612 86.5866 -27.2071 67.9438 TIMING: 204520 CPU: 621.153, 0.00290967/step Wall: 621.153, 0.00290967/step, 0.238819 hours remaining, 204.878906 MB of memory in use. ENERGY: 204520 726.9695 2109.4400 1977.3783 106.5363 -206008.8219 17859.1120 117.7846 0.0000 34187.8957 -148923.7056 298.5714 -183111.6013 -148823.1846 299.2692 -62.4433 -27.0712 559101.5078 -30.5271 -30.1497 PRESSURE: 204560 -129.336 -152.707 -141.156 -131.583 -152.798 -17.1066 -222.79 17.8083 19.3419 GPRESSURE: 204560 -75.1606 -157.655 -204.816 -7.48848 -119.956 -143.273 -199.984 9.87887 40.1217 PRESSAVG: 204560 -74.7621 -64.2086 122.943 -77.8998 -93.8792 -67.4738 54.0635 -7.00408 76.5329 GPRESSAVG: 204560 -74.9161 -62.1403 127.834 -77.1658 -91.8682 -68.313 59.2119 -14.3529 73.7376 TIMING: 204560 CPU: 621.271, 0.0029356/step Wall: 621.271, 0.0029356/step, 0.240915 hours remaining, 204.878906 MB of memory in use. ENERGY: 204560 721.3014 2119.4875 1952.8146 115.5022 -205766.6259 17715.0475 123.0362 0.0000 34168.7521 -148850.6844 298.4042 -183019.4365 -148758.5511 299.1150 -87.5972 -51.6648 558129.0421 -30.7028 -31.0156 PRESSURE: 204600 -84.1503 -127.521 93.0245 -56.9601 -167.123 -125.02 67.3164 -140.726 -224.459 GPRESSURE: 204600 -17.0369 -120.064 -17.7065 -154.191 -184.909 -166.774 97.6748 -63.0034 -180.417 PRESSAVG: 204600 97.0679 -45.5755 29.9875 16.3215 -185.254 -27.0264 -36.4813 -24.9411 4.9544 GPRESSAVG: 204600 97.1658 -62.6189 18.0874 19.9362 -190.941 -24.3364 -32.4988 -25.4258 11.1486 TIMING: 204600 CPU: 621.388, 0.00293633/step Wall: 621.388, 0.00293633/step, 0.240942 hours remaining, 204.878906 MB of memory in use. ENERGY: 204600 703.2275 2113.9011 1983.4723 117.0437 -206070.5055 17731.4004 115.8454 0.0000 34412.2206 -148893.3944 300.5305 -183305.6150 -148798.2023 300.1470 -158.5774 -127.4543 558297.0870 -27.7439 -27.5423 PRESSURE: 204640 -295.541 -189.442 243.04 -99.5243 6.66966 42.9086 244.461 22.2091 98.7889 GPRESSURE: 204640 -288.705 -97.3162 127.476 -40.029 48.7047 -2.20974 350.3 49.8199 142.322 PRESSAVG: 204640 53.8991 -115.814 100.335 -51.2128 -157.695 -51.7685 99.3059 -64.9471 119.196 GPRESSAVG: 204640 52.8219 -96.9369 101.069 -58.8407 -155.031 -54.1324 94.1263 -63.1 118.084 TIMING: 204640 CPU: 621.504, 0.0029002/step Wall: 621.504, 0.0029002/step, 0.237945 hours remaining, 204.878906 MB of memory in use. ENERGY: 204640 749.8210 2098.4654 1990.4070 117.9824 -206076.0835 17834.6851 115.2460 0.0000 34279.8385 -148889.6381 299.3744 -183169.4766 -148796.3276 300.2770 -63.3609 -32.5597 557373.7096 5.1334 5.2915 PRESSURE: 204680 116.735 -109.41 -65.741 -64.4259 -194.474 76.4323 -99.691 48.0146 -292.311 GPRESSURE: 204680 91.2972 -139.313 -61.7857 -73.1725 -122.793 28.5966 -83.2215 93.1387 -242.449 PRESSAVG: 204680 -30.5802 -191.538 61.5687 -101.817 77.2969 40.3077 53.7833 31.7938 16.8658 GPRESSAVG: 204680 -25.5693 -198.135 48.6221 -91.2913 77.4033 43.0418 56.2128 25.0763 11.7955 TIMING: 204680 CPU: 621.62, 0.00290757/step Wall: 621.62, 0.00290757/step, 0.238518 hours remaining, 204.878906 MB of memory in use. ENERGY: 204680 741.9716 2104.9741 1982.5488 110.7164 -205641.9448 17593.5661 118.2108 0.0000 34152.7350 -148837.2220 298.2643 -182989.9570 -148746.3724 300.2204 -123.3499 -91.3147 558230.7996 21.1941 21.2098 PRESSURE: 204720 -275.717 -2.51888 42.2772 -8.31108 188.756 116.148 -11.8894 -2.28483 -203.688 GPRESSURE: 204720 -198.346 -34.4434 -15.7555 -4.50963 236.976 72.1898 -8.76426 103.438 -199.427 PRESSAVG: 204720 -68.0942 -57.4599 -13.5251 -42.8148 37.7993 4.84205 -62.0202 -89.6496 -32.3785 GPRESSAVG: 204720 -67.8269 -52.8095 -11.9996 -55.0017 35.9877 11.6891 -50.3789 -87.671 -31.5394 TIMING: 204720 CPU: 621.738, 0.0029345/step Wall: 621.738, 0.0029345/step, 0.240694 hours remaining, 204.878906 MB of memory in use. ENERGY: 204720 744.7240 2044.4524 1980.1198 124.4052 -205611.3634 17631.9599 114.8676 0.0000 34157.9290 -148812.9054 298.3097 -182970.8344 -148716.7388 299.8215 -96.8831 -53.5993 558639.7085 -20.8911 -21.1262 PRESSURE: 204760 109.179 58.7877 -31.9971 25.8096 128.977 39.0581 -80.2246 -54.1384 -35.6338 GPRESSURE: 204760 96.166 125.179 -78.9615 -24.5463 166.414 2.7771 -10.2129 -22.9398 37.5105 PRESSAVG: 204760 139.124 -38.0018 -6.83334 -72.0263 146.981 138.412 -52.7729 43.3072 -199.04 GPRESSAVG: 204760 137.526 -43.969 -1.78615 -69.3621 144.004 133.037 -59.0752 41.4682 -195.333 TIMING: 204760 CPU: 621.855, 0.00292143/step Wall: 621.855, 0.00292143/step, 0.23959 hours remaining, 204.878906 MB of memory in use. ENERGY: 204760 758.7228 2139.1383 1966.0657 124.6569 -206252.3198 17996.4231 118.0448 0.0000 34312.0542 -148837.2139 299.6557 -183149.2681 -148737.8298 298.8946 67.5076 100.0302 557746.9497 29.0218 28.7327 PRESSURE: 204800 103.676 80.3479 64.254 53.1005 3.33147 237.382 15.0027 135.676 -266.306 GPRESSURE: 204800 152.321 47.4315 62.9295 104.112 18.7611 208.071 2.16551 129.747 -224.372 PRESSAVG: 204800 -71.6771 7.37134 -12.4607 -18.4876 144.388 128.413 -65.3036 28.2192 -171.195 GPRESSAVG: 204800 -69.0642 3.95652 -4.94722 -10.4267 141.394 130.527 -69.2647 21.5228 -171.964 TIMING: 204800 CPU: 621.971, 0.00291599/step Wall: 621.971, 0.00291599/step, 0.239111 hours remaining, 204.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 204800 745.2905 2054.0161 2008.7556 112.1683 -205936.5027 17861.6319 109.5892 0.0000 34239.4588 -148805.5922 299.0217 -183045.0509 -148710.3487 299.0980 -53.0997 -17.7634 558340.0213 -32.8283 -33.2111 PRESSURE: 204840 -27.4854 85.0388 -100.954 35.2917 -29.7151 -30.2859 -163.348 -55.4415 -94.6236 GPRESSURE: 204840 -30.4224 67.1547 -130.126 78.5295 43.0352 88.9975 -184.464 -92.4392 -57.0993 PRESSAVG: 204840 -6.97459 47.4735 54.7759 12.2987 154.491 109.004 10.5538 49.2354 -47.2365 GPRESSAVG: 204840 -8.12704 52.9373 54.9223 12.2025 153.286 116.169 3.81282 57.4927 -46.6282 TIMING: 204840 CPU: 622.086, 0.00287903/step Wall: 622.086, 0.00287903/step, 0.236049 hours remaining, 204.949219 MB of memory in use. ENERGY: 204840 710.2343 2098.1161 2016.6318 116.0556 -205966.0974 17705.9122 108.0955 0.0000 34456.2656 -148754.7863 300.9151 -183211.0519 -148653.7092 299.8408 -50.6080 -14.8288 558227.7871 33.4266 32.8437 PRESSURE: 204880 -124.145 -103.155 -6.9047 -77.2501 -81.2163 -78.3205 -5.66338 48.8819 -319.941 GPRESSURE: 204880 -83.0998 6.11208 -95.7093 -104.586 -51.2215 -95.6026 40.8573 5.89472 -287.109 PRESSAVG: 204880 71.7711 -5.57538 31.6676 -21.2147 -103.479 -32.0926 0.556686 8.82466 -39.0018 GPRESSAVG: 204880 72.8122 -4.14059 32.8816 -18.4945 -105.303 -47.4361 1.83261 13.4468 -38.8084 TIMING: 204880 CPU: 622.203, 0.00291945/step Wall: 622.203, 0.00291945/step, 0.23933 hours remaining, 204.949219 MB of memory in use. ENERGY: 204880 741.0045 2089.7504 1967.2339 122.3694 -206105.7669 17769.6981 108.1358 0.0000 34537.9913 -148769.5834 301.6289 -183307.5747 -148673.7842 299.6627 -175.1008 -140.4769 558204.1443 -23.5699 -23.7665 PRESSURE: 204920 -74.8887 105.397 -111.248 133.16 -268.491 -191.872 -0.203929 -19.4734 -313.778 GPRESSURE: 204920 -41.8471 155.594 -61.8958 80.4711 -213.29 -212.847 16.3043 47.4518 -298.209 PRESSAVG: 204920 -3.59239 9.38287 -98.6551 30.5052 -9.86023 -148.328 -36.5683 15.9681 17.0489 GPRESSAVG: 204920 -8.60405 20.0171 -94.2275 19.7431 -6.05239 -145.233 -30.3958 16.3526 18.7131 TIMING: 204920 CPU: 622.319, 0.00290887/step Wall: 622.319, 0.00290887/step, 0.238431 hours remaining, 204.949219 MB of memory in use. ENERGY: 204920 742.4801 2109.7692 1985.5340 125.3932 -205677.6599 17537.0461 121.3276 0.0000 34444.5607 -148611.5491 300.8129 -183056.1098 -148514.6713 299.7428 -219.0526 -184.4485 558382.4876 1.1988 1.3522 PRESSURE: 204960 -283.56 -147.912 -54.1553 -72.454 -249.981 -159.17 31.935 -48.2417 -363.275 GPRESSURE: 204960 -244.266 -132.85 -34.9984 -104.285 -250.231 -124.992 1.81946 -124.913 -302.923 PRESSAVG: 204960 20.6599 -101.552 -36.0446 -45.2589 30.0794 -191.487 76.7555 -37.5296 -79.0502 GPRESSAVG: 204960 21.5277 -112.901 -29.7055 -32.3284 31.1839 -197.134 65.7352 -35.4894 -80.409 TIMING: 204960 CPU: 622.436, 0.00292409/step Wall: 622.436, 0.00292409/step, 0.239645 hours remaining, 204.949219 MB of memory in use. ENERGY: 204960 728.3190 2084.1516 2011.5774 111.8240 -205766.2591 17507.9216 122.5774 0.0000 34530.0762 -148669.8119 301.5597 -183199.8882 -148574.3089 300.8737 -298.9385 -265.8068 558376.1035 -9.4370 -9.2325 PRESSURE: 205000 -186.85 -22.8776 -100.573 37.8132 -241.203 -132.82 -48.1127 -173.153 -98.9605 GPRESSURE: 205000 -178.661 39.4015 -39.0126 -57.0286 -156.884 -118.852 -5.9875 -144.441 -97.1176 PRESSAVG: 205000 -121.646 -91.1792 -54.8044 -25.1696 -70.4542 -64.6626 16.9385 -48.7167 -24.6433 GPRESSAVG: 205000 -121.79 -94.0001 -64.4204 -35.5951 -68.8891 -63.1487 14.9552 -48.9415 -25.1851 TIMING: 205000 CPU: 622.554, 0.00294009/step Wall: 622.554, 0.00294009/step, 0.240924 hours remaining, 204.949219 MB of memory in use. ENERGY: 205000 751.1976 2065.6722 1994.4894 122.9606 -205683.3167 17569.1518 109.3807 0.0000 34311.6487 -148758.8157 299.6522 -183070.4644 -148648.4267 300.1328 -175.6714 -144.2209 557607.3574 -72.2477 -71.9549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 205000 WRITING COORDINATES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 205040 91.5473 -47.1364 115.347 -11.5969 348.364 129.049 81.4551 -24.0076 27.9419 GPRESSURE: 205040 145.946 -110.706 99.5187 -6.27856 315.948 76.5456 129.476 -51.0825 109.438 PRESSAVG: 205040 119.779 -28.4794 -31.5538 27.7684 -67.8902 22.2684 -26.5108 -72.9525 49.5446 GPRESSAVG: 205040 124.39 -27.737 -25.4632 19.0861 -71.3558 25.7149 -22.1408 -68.7029 49.4616 TIMING: 205040 CPU: 622.694, 0.00350306/step Wall: 622.694, 0.00350306/step, 0.287017 hours remaining, 204.949219 MB of memory in use. ENERGY: 205040 759.0813 2079.8558 2002.2418 120.2839 -206008.0647 17812.0153 125.1812 0.0000 34322.1385 -148787.2669 299.7438 -183109.4054 -148701.0522 300.0535 155.9511 190.4442 556883.1494 33.8110 34.1652 PRESSURE: 205080 -9.42387 112.779 -22.983 91.0491 -134.994 172.463 -61.9592 5.60009 236.937 GPRESSURE: 205080 62.5715 37.0848 -16.4627 120.377 -154.224 121.511 7.13031 44.2633 288.675 PRESSAVG: 205080 -4.19471 33.8086 125.048 33.5262 -61.2045 143.133 88.9977 -37.1374 229.787 GPRESSAVG: 205080 -9.46362 34.3086 122.54 38.2527 -59.3857 138.489 83.4419 -42.2348 231.831 TIMING: 205080 CPU: 622.812, 0.0029337/step Wall: 622.812, 0.00293371/step, 0.240336 hours remaining, 204.949219 MB of memory in use. ENERGY: 205080 778.3946 2107.1483 1971.5305 105.7363 -206051.7117 17916.1745 121.8854 0.0000 34212.0500 -148838.7920 298.7823 -183050.8420 -148741.6132 298.4658 30.8399 65.6742 557342.9375 54.7959 54.3273 PRESSURE: 205120 135.857 2.3227 -105.095 -16.2736 -23.1128 -144.271 -192.123 -181.76 68.1685 GPRESSURE: 205120 184.009 -11.8368 -52.5313 -2.13393 26.4955 -168.772 -211.313 -147.373 68.3883 PRESSAVG: 205120 19.8422 -24.4105 60.2526 -39.4221 -92.8442 39.9515 6.6431 -73.1838 -11.5164 GPRESSAVG: 205120 24.8377 -24.8028 52.1976 -34.0944 -89.7499 43.1126 17.571 -68.4305 -18.5844 TIMING: 205120 CPU: 622.928, 0.00292042/step Wall: 622.928, 0.00292042/step, 0.239215 hours remaining, 204.949219 MB of memory in use. ENERGY: 205120 714.6225 2051.8873 1958.2237 112.2728 -205915.3263 17810.5014 110.8844 0.0000 34286.2150 -148870.7193 299.4300 -183156.9343 -148769.0772 298.3081 60.3044 92.9644 557102.1619 -28.1728 -27.8322 PRESSURE: 205160 41.6556 -121.792 25.2389 -162.142 145.348 -134.684 -59.481 50.9919 32.8954 GPRESSURE: 205160 125.068 -109.458 77.0943 -192.392 157.071 -157.134 -80.5068 22.1393 44.5512 PRESSAVG: 205160 97.5647 -7.97854 45.7452 -48.6679 -76.4795 -6.12762 -56.1919 75.0385 -13.0269 GPRESSAVG: 205160 93.1731 -3.76506 51.5979 -53.3463 -73.5952 -12.63 -65.5083 69.9237 -12.3873 TIMING: 205160 CPU: 623.045, 0.00291024/step Wall: 623.045, 0.00291024/step, 0.238348 hours remaining, 204.949219 MB of memory in use. ENERGY: 205160 733.7812 2088.9828 1981.5001 111.7524 -206104.9107 17960.8545 116.3943 0.0000 34282.4471 -148829.1983 299.3971 -183111.6454 -148731.3119 299.0154 73.2998 108.8966 556873.9726 2.6861 2.3969 PRESSURE: 205200 121.753 1.56366 163.974 -63.1169 309.427 -33.9304 139.207 169.1 -80.6493 GPRESSURE: 205200 160.365 38.1095 168.357 -66.8989 338.958 -30.0946 116.222 116.54 -48.0704 PRESSAVG: 205200 49.7406 -27.1204 50.1794 -70.2416 47.1177 -132.317 -14.2991 81.0236 -75.5662 GPRESSAVG: 205200 45.3552 -34.0816 55.8677 -63.735 42.533 -124.579 -9.67706 76.5424 -67.3426 TIMING: 205200 CPU: 623.162, 0.00293553/step Wall: 623.162, 0.00293554/step, 0.240388 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 205200 742.3274 2015.4119 1977.1249 115.0521 -206145.0636 18024.2102 116.2839 0.0000 34279.3358 -148875.3175 299.3700 -183154.6532 -148784.8927 299.5864 116.8436 150.4177 556963.8321 7.0974 6.8485 PRESSURE: 205240 158.362 -97.4933 59.843 -144.884 381.207 -16.0681 89.8892 62.1891 -149.405 GPRESSURE: 205240 136.289 19.9021 56.2643 -163.269 423.838 10.4942 -11.0337 81.3843 -78.4594 PRESSAVG: 205240 174.009 60.1407 72.1234 -0.277759 112.72 -40.8259 94.1189 107.493 -248.939 GPRESSAVG: 205240 174.417 70.4391 74.3714 -7.67602 113.767 -35.9321 84.8496 109.868 -249.244 TIMING: 205240 CPU: 623.28, 0.00293456/step Wall: 623.28, 0.00293456/step, 0.240275 hours remaining, 204.949219 MB of memory in use. ENERGY: 205240 752.3004 2092.5805 1974.8507 107.5625 -206229.5855 18115.7180 115.7397 0.0000 34243.4546 -148827.3790 299.0566 -183070.8336 -148727.6986 299.6860 130.0548 160.5561 556472.1824 12.5965 12.9800 PRESSURE: 205280 99.5435 88.6692 34.8227 106.661 -32.4547 -97.2369 11.9263 -102.395 -246.302 GPRESSURE: 205280 149.047 78.6837 9.49375 127.171 -20.6237 -90.862 10.6577 -48.545 -202.332 PRESSAVG: 205280 -28.6831 40.8315 29.9025 25.4583 157.715 -1.97082 25.4802 38.251 -189.413 GPRESSAVG: 205280 -23.4367 23.1727 33.0547 43.7554 159.149 -4.88331 33.8577 36.8581 -195.582 TIMING: 205280 CPU: 623.395, 0.00289771/step Wall: 623.395, 0.00289771/step, 0.237226 hours remaining, 204.949219 MB of memory in use. ENERGY: 205280 723.1567 2039.7660 1997.5629 122.4175 -205834.0864 17726.5666 113.5881 0.0000 34287.7771 -148823.2514 299.4437 -183111.0286 -148724.7546 299.0727 -59.7378 -24.6363 557438.4930 -20.1272 -19.9565 PRESSURE: 205320 1.25961 142.352 -11.1266 195.956 -48.3827 122.16 -35.7993 56.1549 -553.087 GPRESSURE: 205320 -1.1742 182.562 27.6653 168.813 -42.7047 34.7255 -58.4204 28.4973 -472.085 PRESSAVG: 205320 34.4199 66.6406 94.3292 110.824 55.2975 0.114856 65.9987 -54.2827 -145.097 GPRESSAVG: 205320 34.1797 77.2327 85.2767 95.6152 53.3827 -6.09274 63.7437 -49.9468 -142.394 TIMING: 205320 CPU: 623.512, 0.00291193/step Wall: 623.512, 0.00291193/step, 0.238358 hours remaining, 204.949219 MB of memory in use. ENERGY: 205320 727.3306 2038.0097 1988.2309 128.3967 -205478.5168 17325.8748 104.4681 0.0000 34293.9595 -148872.2465 299.4977 -183166.2060 -148775.2746 299.0986 -200.0701 -171.9879 558137.8916 -18.4599 -18.2772 PRESSURE: 205360 13.8393 -145.395 122.812 -80.8388 -192.004 7.9255 97.3538 8.94723 -210.444 GPRESSURE: 205360 19.5845 -127.447 66.3502 -109.684 -154.259 -20.192 110.442 -16.1912 -144.393 PRESSAVG: 205360 66.4417 6.2313 14.3145 63.3617 173.806 27.5085 -1.77217 1.41164 -123.137 GPRESSAVG: 205360 60.5294 2.87079 10.8771 61.5652 178.803 26.6831 6.88282 3.79186 -121.217 TIMING: 205360 CPU: 623.627, 0.0028752/step Wall: 623.627, 0.0028752/step, 0.235319 hours remaining, 204.949219 MB of memory in use. ENERGY: 205360 683.3165 2063.3633 1957.5853 106.3346 -205457.7276 17526.1544 103.3884 0.0000 34073.6525 -148943.9326 297.5737 -183017.5851 -148853.4318 299.8882 -129.5365 -93.0225 559413.9998 39.0371 39.3717 PRESSURE: 205400 -275.227 49.4758 103.582 130.474 -92.8882 -0.355788 37.6984 18.9892 -183.18 GPRESSURE: 205400 -292.035 -38.3786 23.8919 88.266 -56.3589 70.5459 108.661 11.4893 -107.535 PRESSAVG: 205400 67.6802 -64.9236 98.199 1.95983 3.13443 -3.64204 41.4415 7.56075 -20.7368 GPRESSAVG: 205400 72.548 -56.4074 96.4662 2.04809 -5.02524 -4.29681 39.0099 7.23231 -17.7436 TIMING: 205400 CPU: 623.742, 0.00288132/step Wall: 623.742, 0.00288132/step, 0.235788 hours remaining, 204.949219 MB of memory in use. ENERGY: 205400 728.2127 2055.7821 1997.5206 100.6140 -206076.7331 17761.4556 112.9088 0.0000 34356.1696 -148964.0697 300.0410 -183320.2393 -148869.8759 299.5207 -183.7652 -151.9763 558507.8726 16.6926 16.5931 PRESSURE: 205440 17.8819 -147.144 38.1615 -91.2123 -9.72868 102.744 -102.903 134.49 -121.696 GPRESSURE: 205440 72.1774 -137.019 41.1889 -65.0768 43.1779 153.305 -181.504 23.8107 -121.387 PRESSAVG: 205440 12.1253 -63.8207 -33.9978 17.0391 -53.1277 39.144 -131.992 71.3907 -77.326 GPRESSAVG: 205440 12.5367 -62.9778 -23.0948 20.2485 -50.4522 38.0072 -137.22 75.871 -80.1568 TIMING: 205440 CPU: 623.859, 0.00291574/step Wall: 623.859, 0.00291574/step, 0.238572 hours remaining, 204.949219 MB of memory in use. ENERGY: 205440 699.0048 2035.3090 1955.4535 118.6439 -206071.3379 17886.3668 114.3319 0.0000 34294.6572 -148967.5707 299.5038 -183262.2279 -148867.5884 299.6931 -37.8476 -2.0105 557873.2147 -39.4428 -39.3574 PRESSURE: 205480 244.529 6.5341 -129.697 15.0634 -124.762 -119.159 -242.534 -118.423 192.492 GPRESSURE: 205480 255.973 31.0151 -208.652 13.1922 -50.865 -156.193 -218.732 -57.7489 196.629 PRESSAVG: 205480 59.8603 -66.7458 -17.9486 -44.1396 -7.90575 81.8801 -161.018 103.06 112.075 GPRESSAVG: 205480 59.8966 -62.1499 -23.0909 -44.1054 -3.80592 94.0557 -162.564 100.882 108.587 TIMING: 205480 CPU: 623.975, 0.00289325/step Wall: 623.975, 0.00289325/step, 0.2367 hours remaining, 204.949219 MB of memory in use. ENERGY: 205480 717.9274 2097.9120 1960.5694 115.5262 -206211.5312 18065.4388 114.3006 0.0000 34136.9281 -149002.9288 298.1263 -183139.8569 -148917.8579 299.7154 104.0864 133.9123 557399.7237 54.6766 54.8924 PRESSURE: 205520 94.2183 -192.518 112.207 -226.557 -42.9955 -23.0245 73.2857 -54.0099 -74.8923 GPRESSURE: 205520 120.485 -191.726 38.6802 -201.836 -7.69536 56.9066 98.6672 -151.436 -47.3309 PRESSAVG: 205520 113.575 65.4342 -24.4616 53.3449 -86.9752 -53.2426 -89.355 -75.6064 110.869 GPRESSAVG: 205520 113.061 63.4433 -21.4077 45.9367 -86.9858 -63.2559 -87.1209 -74.1496 111.672 TIMING: 205520 CPU: 624.091, 0.00290557/step Wall: 624.091, 0.00290557/step, 0.237676 hours remaining, 204.949219 MB of memory in use. ENERGY: 205520 767.5104 2092.0445 1945.3789 121.8291 -206144.0915 17903.8399 108.9643 0.0000 34164.2756 -149040.2489 298.3651 -183204.5245 -148943.8204 298.6317 -7.8899 21.8197 557758.8829 45.8230 45.9157 PRESSURE: 205560 -227.946 75.3872 -110.763 28.0027 -214.256 -37.261 -169.246 -131.277 -166.361 GPRESSURE: 205560 -193.857 125.859 -169.595 0.690955 -190.864 62.8536 -65.7878 -201.484 -128.523 PRESSAVG: 205560 -47.6751 -23.7338 -12.9857 -73.6409 134.626 -22.0233 -66.1886 -77.3009 -163.361 GPRESSAVG: 205560 -50.8457 -20.3597 -25.9283 -70.9879 131.816 -18.6964 -58.4807 -83.6234 -157.307 TIMING: 205560 CPU: 624.206, 0.00289203/step Wall: 624.206, 0.00289203/step, 0.236536 hours remaining, 204.949219 MB of memory in use. ENERGY: 205560 715.8915 2026.3827 1982.1865 117.9537 -205686.3214 17511.3519 113.6911 0.0000 34162.3637 -149056.5003 298.3484 -183218.8639 -148960.2390 299.1280 -202.8543 -171.0814 558252.7942 -25.4703 -25.4454 PRESSURE: 205600 -101.382 53.6907 -64.9497 46.7798 -245 -38.658 -50.8922 -99.379 20.1886 GPRESSURE: 205600 -75.0997 76.9824 -31.0392 65.9122 -210.075 -53.4253 -80.9527 -128.527 78.5119 PRESSAVG: 205600 -13.6573 33.9742 58.6873 14.6423 -93.0766 114.892 45.7832 23.4925 140.524 GPRESSAVG: 205600 -12.6599 24.5018 60.586 26.0439 -89.686 121.08 46.4885 15.2966 135.945 TIMING: 205600 CPU: 624.322, 0.00288371/step Wall: 624.322, 0.00288371/step, 0.235823 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 205600 733.7812 2069.6790 1984.7715 118.1573 -205960.1715 17683.4424 102.1210 0.0000 34136.5637 -149131.6554 298.1231 -183268.2192 -149037.4853 298.9793 -108.7309 -68.8878 556913.5142 11.2634 11.1997 PRESSURE: 205640 172.327 88.6176 -100.499 115.081 -277.527 111.682 -99.8536 168.112 152.284 GPRESSURE: 205640 167.832 104.357 -109.406 92.7264 -171.53 142.164 -138.627 200.846 151.323 PRESSAVG: 205640 -101.167 57.1938 -92.5067 65.1902 -88.2631 36.6716 -68.7506 35.076 151.219 GPRESSAVG: 205640 -100.94 61.5526 -84.5538 64.5309 -89.1247 31.8415 -73.7253 41.7693 149.865 TIMING: 205640 CPU: 624.438, 0.0029031/step Wall: 624.438, 0.0029031/step, 0.237377 hours remaining, 204.949219 MB of memory in use. ENERGY: 205640 718.4477 2067.1400 1961.6398 118.2200 -205898.8845 17772.1202 106.8211 0.0000 34103.3401 -149051.1556 297.8330 -183154.4957 -148949.9385 299.6644 15.6946 49.2086 557391.9243 -12.7372 -13.3998 PRESSURE: 205680 -54.7943 26.7761 137.04 13.5359 -103.536 -47.2228 31.625 71.7522 -56.9591 GPRESSURE: 205680 -39.2349 26.9829 102.869 30.7372 -92.8527 -138.85 -4.24349 101.882 32.3019 PRESSAVG: 205680 41.1892 67.6833 35.6505 78.5819 -32.0311 -37.0349 -22.9144 60.9859 -0.375928 GPRESSAVG: 205680 37.1039 74.1555 37.5231 65.6235 -27.5806 -41.5234 -21.7538 63.2574 0.0692047 TIMING: 205680 CPU: 624.555, 0.00291496/step Wall: 624.555, 0.00291496/step, 0.238314 hours remaining, 204.949219 MB of memory in use. ENERGY: 205680 725.4767 2007.4675 1974.5433 114.8222 -206006.3467 17642.1962 112.0602 0.0000 34460.9393 -148968.8414 300.9560 -183429.7807 -148869.2444 299.6733 -71.7630 -33.2619 556783.0126 2.9274 3.1975 PRESSURE: 205720 2.42581 92.864 330.273 101.856 8.66662 -171.875 188 -31.7447 -79.4635 GPRESSURE: 205720 50.0257 -14.0763 339.194 145.03 45.0378 -217.321 218.616 11.0748 -61.642 PRESSAVG: 205720 61.0688 102.738 167.3 92.6368 -2.63073 -13.0292 28.4019 110.764 -12.1026 GPRESSAVG: 205720 69.8057 84.5754 160.177 108.378 -9.88301 -3.77613 28.796 105.111 -13.9616 TIMING: 205720 CPU: 624.671, 0.0029053/step Wall: 624.671, 0.0029053/step, 0.237492 hours remaining, 204.949219 MB of memory in use. ENERGY: 205720 741.7058 2013.8152 1957.2141 127.2922 -205988.0020 17849.7396 102.7657 0.0000 34271.3157 -148924.1538 299.2999 -183195.4695 -148822.0697 299.8718 -22.7904 11.1405 556113.9508 15.4452 15.3204 PRESSURE: 205760 -204.116 -141.447 139.729 -111.335 -198.112 42.9749 -23.3008 171.196 -62.0307 GPRESSURE: 205760 -165.079 -194.995 143.538 -119.648 -176.862 135.335 -2.01235 187.086 -25.4676 PRESSAVG: 205760 -76.1458 -61.9069 249.668 -34.1084 14.7372 -123.183 101.268 20.646 -6.03973 GPRESSAVG: 205760 -83.1055 -57.8503 249.863 -41.8199 17.8095 -122.076 105.572 25.2317 -2.56672 TIMING: 205760 CPU: 624.788, 0.00292363/step Wall: 624.788, 0.00292363/step, 0.238958 hours remaining, 204.949219 MB of memory in use. ENERGY: 205760 757.7301 2093.3502 1957.7222 110.6595 -206099.6115 17623.3685 105.0375 0.0000 34465.3905 -148986.3529 300.9948 -183451.7435 -148889.9975 300.3186 -154.7527 -122.4696 556204.3893 -22.4828 -22.6209 PRESSURE: 205800 -111.881 28.6917 190.591 55.2123 -377.664 57.3385 33.0561 99.0225 154.788 GPRESSURE: 205800 -31.2293 -15.3821 234.108 57.5116 -335.738 73.8737 48.2242 14.072 132.678 PRESSAVG: 205800 -32.5933 -107.282 141.382 -81.4789 -47.002 9.37141 -23.1327 98.9852 3.48019 GPRESSAVG: 205800 -33.8037 -99.4703 147.514 -87.0514 -48.9322 7.97467 -26.9614 99.1104 7.32328 TIMING: 205800 CPU: 624.903, 0.00288409/step Wall: 624.903, 0.00288409/step, 0.235694 hours remaining, 204.949219 MB of memory in use. ENERGY: 205800 769.7260 2026.8697 1967.0470 127.2107 -205854.5666 17623.6394 119.0766 0.0000 34217.4124 -149003.5848 298.8292 -183220.9972 -148906.2735 299.4745 -111.5858 -78.0965 556141.9548 -25.3717 -25.1375 PRESSURE: 205840 -22.3372 -96.2696 283.451 -58.2449 -312.544 83.9037 224.772 138.241 28.7621 GPRESSURE: 205840 -11.8968 -156.751 281.369 -74.6714 -291.593 77.3929 182.178 125.074 79.6577 PRESSAVG: 205840 36.3571 -82.9878 113.381 -56.1882 -169.523 4.3693 4.24049 48.422 152.435 GPRESSAVG: 205840 39.3717 -80.0761 111.115 -52.0887 -164.612 -0.607403 3.13207 52.8871 145.628 TIMING: 205840 CPU: 625.018, 0.00288486/step Wall: 625.018, 0.00288486/step, 0.235725 hours remaining, 204.949219 MB of memory in use. ENERGY: 205840 741.3470 2028.2119 1979.4604 111.9375 -205746.8209 17503.8648 112.3196 0.0000 34269.1620 -149000.5177 299.2811 -183269.6797 -148909.0924 299.6303 -102.0396 -74.6108 555623.4149 6.4231 6.7958 PRESSURE: 205880 -5.42601 6.46179 -178.209 72.2555 -530.885 81.6514 -251.621 96.4417 35.3536 GPRESSURE: 205880 55.2784 -30.5775 -170.276 131.675 -480.568 84.6472 -258.399 117.853 26.1806 PRESSAVG: 205880 -58.8026 -175.383 25.061 -112.812 -133.906 71.0094 -26.8578 108.579 85.1285 GPRESSAVG: 205880 -55.1723 -186.336 21.3587 -116.213 -136.485 72.8226 -25.2262 108.863 84.4446 TIMING: 205880 CPU: 625.134, 0.0028948/step Wall: 625.134, 0.0028948/step, 0.236505 hours remaining, 204.949219 MB of memory in use. ENERGY: 205880 723.3243 2059.8710 1960.9075 112.4479 -205660.6460 17420.0234 113.1440 0.0000 34233.0362 -149037.8918 298.9656 -183270.9280 -148939.4393 298.9831 -166.9856 -133.0364 556417.4918 -35.8599 -35.7376 PRESSURE: 205920 59.6706 -200.232 2.48915 -170.617 93.904 6.0636 -40.9072 -19.2588 61.4069 GPRESSURE: 205920 66.7864 -164.913 -28.4445 -121.881 132.876 -2.06963 59.5983 19.1038 116.473 PRESSAVG: 205920 -78.5696 -105.641 48.3006 -58.7133 -107.075 94.3686 -15.4039 88.0635 149.913 GPRESSAVG: 205920 -81.0821 -113.897 51.3803 -46.1068 -107.098 92.9829 -12.6427 80.8492 152.111 TIMING: 205920 CPU: 625.25, 0.00288916/step Wall: 625.25, 0.00288916/step, 0.236012 hours remaining, 204.949219 MB of memory in use. ENERGY: 205920 705.5876 2116.5751 1979.8864 124.0859 -206156.1714 17754.3831 115.1161 0.0000 34311.2704 -149049.2667 299.6489 -183360.5371 -148956.2048 298.6790 71.6605 105.3784 555143.2671 -11.9107 -12.0230 PRESSURE: 205960 -20.8607 6.68975 3.26716 24.4691 -223.813 44.797 -30.9436 -73.0968 81.7169 GPRESSURE: 205960 31.3232 -15.5089 -20.301 29.81 -160.08 -29.4461 -32.2366 -31.1477 71.8581 PRESSAVG: 205960 87.0699 -5.58084 7.85336 18.7067 -125.704 10.4687 -28.5075 -59.8133 68.2403 GPRESSAVG: 205960 85.5449 7.08026 1.20344 7.56511 -120.648 12.0454 -25.5522 -50.0553 64.7315 TIMING: 205960 CPU: 625.366, 0.0029043/step Wall: 625.366, 0.0029043/step, 0.237217 hours remaining, 204.949219 MB of memory in use. ENERGY: 205960 721.5160 2061.2277 1991.8250 113.6936 -205965.0809 17653.3112 117.1715 0.0000 34266.2429 -149040.0930 299.2556 -183306.3359 -148949.3949 299.9030 -54.3190 -18.9662 555996.0437 9.8687 9.8761 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 206000 WRITING COORDINATES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 206000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 206000 -123.821 45.9596 -73.6532 68.1433 295.983 51.1357 -158.46 -12.9023 42.8216 GPRESSURE: 206000 -61.8934 25.0076 -89.921 22.6963 328.114 65.5889 -147.144 11.3139 55.7701 PRESSAVG: 206000 7.48931 32.884 79.5379 49.3532 22.9122 53.218 12.0016 -49.022 -52.6505 GPRESSAVG: 206000 7.51594 34.7531 89.3395 52.9442 15.5737 58.1067 -3.92096 -52.08 -45.7794 TIMING: 206000 CPU: 625.68, 0.00785805/step Wall: 625.68, 0.00785805/step, 0.641741 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 206000 730.0088 2096.0140 1977.7252 124.9669 -206243.5774 17836.0942 109.2314 0.0000 34310.6050 -149058.9319 299.6430 -183369.5369 -148958.9472 299.1302 71.6612 107.3302 555768.6395 -7.4163 -7.5633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 206000 PRESSURE: 206040 -440.582 35.3709 181.864 77.2433 76.0318 211.303 133.985 137.181 -590.843 GPRESSURE: 206040 -444.809 -48.2532 96.4064 125.364 128.196 226.834 225.399 132.576 -531.929 PRESSAVG: 206040 -68.511 55.66 55.4087 91.8874 185.49 139.347 -18.4461 72.1008 -3.43926 GPRESSAVG: 206040 -67.804 50.3663 41.2351 93.1775 193.065 136.85 -2.89481 62.881 -10.6853 TIMING: 206040 CPU: 625.811, 0.00327656/step Wall: 625.811, 0.00327655/step, 0.267549 hours remaining, 204.949219 MB of memory in use. ENERGY: 206040 737.0052 2059.4457 1969.0693 127.4320 -205536.5700 17324.0076 113.7834 0.0000 34188.2522 -149017.5747 298.5745 -183205.8270 -148917.9727 299.3272 -318.4645 -282.8475 558227.4237 37.8466 38.1919 PRESSURE: 206080 4.40538 58.4474 -90.5293 88.0383 191.766 -127.458 -118.13 -159.917 -411.771 GPRESSURE: 206080 51.9166 28.7632 -84.1724 36.7457 163.841 -141.479 -207.125 -198.387 -329.634 PRESSAVG: 206080 -43.2429 17.2787 -74.1214 51.3202 263.645 44.4281 -114.508 -22.389 -252.284 GPRESSAVG: 206080 -46.2398 28.9746 -54.6747 46.5642 264.468 41.7444 -126.069 -24.1429 -249.669 TIMING: 206080 CPU: 625.928, 0.00291829/step Wall: 625.928, 0.00291829/step, 0.238262 hours remaining, 204.949219 MB of memory in use. ENERGY: 206080 743.4109 2085.9574 1982.0532 109.7352 -206046.3240 17812.9841 115.8303 0.0000 34095.0313 -149101.3214 297.7604 -183196.3528 -149010.4639 299.5147 -71.8665 -37.9586 558094.0903 -10.6274 -10.4803 PRESSURE: 206120 -149.852 199.714 7.80229 206.703 372.011 -72.3509 -6.76381 -77.2847 -390.228 GPRESSURE: 206120 -107.102 232.629 21.9722 182.449 411.969 -78.7173 -4.52127 -86.1923 -369.401 PRESSAVG: 206120 63.2976 44.784 13.0633 63.3002 194.16 -57.457 -2.06267 -79.6419 -232.569 GPRESSAVG: 206120 65.4883 32.235 9.81077 70.1518 187.491 -53.0774 1.32802 -73.272 -228.872 TIMING: 206120 CPU: 626.044, 0.00290146/step Wall: 626.044, 0.00290145/step, 0.236855 hours remaining, 204.949219 MB of memory in use. ENERGY: 206120 721.8273 2013.2140 1965.7510 126.5524 -205834.1747 17904.3762 113.7841 0.0000 33963.3979 -149025.2717 296.6108 -182988.6696 -148933.0500 298.3090 -56.0229 -21.5113 558384.3057 8.2964 8.0355 PRESSURE: 206160 72.9241 139.192 -259.498 116.241 -234.085 -269.51 -231.225 -271.893 -121.181 GPRESSURE: 206160 91.0667 105.496 -314.859 148.748 -154.82 -254.65 -186.614 -204.407 -124.013 PRESSAVG: 206160 -83.9529 43.013 -75.6337 35.7212 95.639 -85.6652 -73.7554 -70.498 11.2599 GPRESSAVG: 206160 -85.3093 52.0489 -84.7389 25.2662 99.1258 -82.0933 -75.2676 -62.8232 9.53273 TIMING: 206160 CPU: 626.161, 0.00291323/step Wall: 626.161, 0.00291323/step, 0.237784 hours remaining, 204.949219 MB of memory in use. ENERGY: 206160 748.0070 2039.5640 1974.2384 114.7678 -206100.7062 17759.8899 108.8054 0.0000 34398.3516 -148957.0821 300.4094 -183355.4337 -148864.2192 298.4191 -94.1141 -62.5889 558020.6522 7.6487 7.7831 PRESSURE: 206200 83.8776 -14.4377 41.1669 -63.1661 30.2813 19.8666 -35.9757 -1.10767 90.8279 GPRESSURE: 206200 56.0437 -56.0919 41.4708 -1.19612 117.912 80.1626 -0.628455 -41.0775 139.498 PRESSAVG: 206200 -42.2503 66.4615 -55.6204 19.777 -132.935 -26.0513 -74.2463 -54.2433 65.6037 GPRESSAVG: 206200 -40.7597 51.8648 -55.6817 38.3663 -132.862 -23.7567 -73.0515 -67.3397 64.3052 TIMING: 206200 CPU: 626.277, 0.00291962/step Wall: 626.277, 0.00291962/step, 0.238273 hours remaining, 204.949219 MB of memory in use. ENERGY: 206200 686.6748 2037.3516 1977.6139 112.3542 -205961.6304 17777.1966 109.7678 0.0000 34292.8252 -148967.8463 299.4878 -183260.6715 -148879.1153 299.8129 68.3289 104.4847 556881.1802 -36.5272 -36.4390 PRESSURE: 206240 34.0173 209.981 55.1021 181.127 -56.8023 -0.979252 45.3266 33.8373 42.7663 GPRESSURE: 206240 41.3414 111.427 145.271 279.972 -20.6071 7.41401 -5.59802 96.1743 89.453 PRESSAVG: 206240 0.983326 80.1947 82.4981 52.6059 -61.0889 16.8585 24.3813 17.6855 198.726 GPRESSAVG: 206240 -2.19099 88.059 89.4067 33.0451 -62.0506 13.3119 24.1642 18.8328 203.303 TIMING: 206240 CPU: 626.393, 0.00288614/step Wall: 626.393, 0.00288614/step, 0.235509 hours remaining, 204.949219 MB of memory in use. ENERGY: 206240 741.5474 2041.9506 1968.7039 109.1622 -205800.6251 17666.4493 118.7394 0.0000 34197.9222 -148956.1501 298.6590 -183154.0723 -148856.5521 298.4124 6.6604 36.7291 557023.4148 46.2069 46.3537 PRESSURE: 206280 -43.2571 111.516 -193.433 117.461 57.0522 -193.158 -138.858 -97.3222 -27.4265 GPRESSURE: 206280 24.3636 126.648 -199.864 73.7735 80.503 -139.914 -56.0492 -233.026 -15.9325 PRESSAVG: 206280 -119.701 74.3861 18.3007 51.7156 -64.4597 -98.0873 38.7396 -33.2161 99.1553 GPRESSAVG: 206280 -114.498 92.1335 9.13884 49.3825 -69.2446 -96.5857 39.8727 -25.3856 99.0426 TIMING: 206280 CPU: 626.51, 0.00291657/step Wall: 626.51, 0.00291657/step, 0.237959 hours remaining, 204.949219 MB of memory in use. ENERGY: 206280 753.1361 2079.9263 1975.3225 123.0528 -206077.0332 17701.8101 119.6176 0.0000 34432.1745 -148891.9933 300.7047 -183324.1678 -148805.0281 299.7972 -4.5438 29.6447 557164.5982 -28.3351 -28.2333 PRESSURE: 206320 -29.167 -155.38 -50.3862 -170.935 80.0797 -142.944 27.4705 -42.503 50.1168 GPRESSURE: 206320 48.1523 -164.342 -65.5829 -185.353 97.2574 -153.089 15.9785 -10.6207 70.5743 PRESSAVG: 206320 81.7183 -77.9266 -78.7466 -70.7087 -28.1135 -110.875 -6.49347 8.50348 70.6098 GPRESSAVG: 206320 79.7013 -89.739 -70.6539 -70.3352 -23.0043 -124.382 -17.3262 1.63079 66.9642 TIMING: 206320 CPU: 626.626, 0.00290629/step Wall: 626.626, 0.00290629/step, 0.237089 hours remaining, 204.949219 MB of memory in use. ENERGY: 206320 718.4833 2058.6312 1953.3846 129.2169 -205960.1122 17873.2879 123.5977 0.0000 34235.7451 -148867.7655 298.9893 -183103.5106 -148776.7894 299.3180 33.6765 71.9947 557944.5177 41.4049 41.2204 PRESSURE: 206360 66.705 -17.8225 -91.134 -44.8621 -14.0985 -91.5148 -7.45132 -43.7327 -73.6727 GPRESSURE: 206360 66.4679 -80.7998 -149.526 -77.7629 39.2269 -131.687 -31.4321 -97.4782 -18.5727 PRESSAVG: 206360 -77.5394 -16.2549 -94.2722 -32.9592 21.3371 -170.12 -9.68589 -105.034 33.1926 GPRESSAVG: 206360 -76.6853 -18.7938 -95.167 -27.2362 19.0454 -164.961 -3.17344 -106.779 33.7781 TIMING: 206360 CPU: 626.742, 0.0029005/step Wall: 626.742, 0.0029005/step, 0.236584 hours remaining, 204.949219 MB of memory in use. ENERGY: 206360 723.5731 2045.8603 1997.1976 132.9990 -206360.8310 17889.2117 126.3753 0.0000 34602.7609 -148842.8532 302.1945 -183445.6140 -148739.4421 298.5731 -7.0221 29.0407 557063.6235 -7.6699 -7.9540 PRESSURE: 206400 242.297 -78.0684 -136.813 -81.0967 -93.1477 -37.5672 -80.8037 -22.1615 132.638 GPRESSURE: 206400 217.649 -18.1832 -146.341 -141.173 -49.8922 -79.9612 -71.4031 -12.0435 220.286 PRESSAVG: 206400 45.8005 -63.6544 -115.085 -76.2522 -42.2521 -117.015 -51.2368 -81.2453 83.6873 GPRESSAVG: 206400 39.8871 -62.787 -115.61 -72.3796 -41.1232 -113.833 -49.6409 -82.0848 87.3955 TIMING: 206400 CPU: 626.858, 0.00289496/step Wall: 626.858, 0.00289496/step, 0.2361 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 206400 728.2698 2108.1223 1990.3484 110.5894 -205971.1954 17957.2720 123.5013 0.0000 34100.8359 -148852.2563 297.8111 -182953.0922 -148759.6351 298.9329 93.9292 129.3477 557688.0457 29.0785 28.7198 PRESSURE: 206440 -156.72 -94.2747 -239.878 -83.3704 -76.2571 21.1415 -136.039 -51.7762 -51.0899 GPRESSURE: 206440 -162.268 -48.0536 -356.85 -90.5167 -20.9902 -1.53099 -79.446 -44.6242 -1.9247 PRESSAVG: 206440 -43.133 -83.711 -153.974 -81.9375 -98.6106 -18.8023 -65.1583 -47.7414 18.9417 GPRESSAVG: 206440 -39.7806 -76.4745 -161.606 -91.4604 -99.8249 -15.9619 -56.8264 -45.6528 17.4694 TIMING: 206440 CPU: 626.974, 0.00290384/step Wall: 626.974, 0.00290384/step, 0.236792 hours remaining, 204.949219 MB of memory in use. ENERGY: 206440 704.1192 2039.1863 1990.1690 113.4020 -205658.2490 17664.9051 115.2123 0.0000 34175.8669 -148855.3882 298.4663 -183031.2552 -148762.4140 298.6738 -94.6889 -61.7277 558228.3236 -40.9340 -40.7120 PRESSURE: 206480 -232.144 124.469 133.796 139.296 -104.626 23.2785 171.438 14.93 38.9194 GPRESSURE: 206480 -173.589 54.2091 95.7874 206.921 -104.661 -0.205596 190.014 118.885 83.5147 PRESSAVG: 206480 -51.6646 36.1705 5.50216 49.8231 -96.9769 2.33704 66.2391 -28.6474 97.467 GPRESSAVG: 206480 -52.2344 36.9267 8.78291 46.7941 -92.7616 -0.298173 68.0346 -23.2067 94.7866 TIMING: 206480 CPU: 627.09, 0.00290262/step Wall: 627.09, 0.00290262/step, 0.23666 hours remaining, 204.949219 MB of memory in use. ENERGY: 206480 728.0652 2061.1363 1985.9300 119.4472 -206014.0217 17850.1200 115.3847 0.0000 34273.7838 -148880.1546 299.3215 -183153.9384 -148784.7677 299.6034 -99.2835 -64.9117 557699.5448 -17.0582 -16.7365 PRESSURE: 206520 142.789 -30.3156 66.8909 -35.185 -40.1026 116.539 75.7606 48.4198 441.026 GPRESSURE: 206520 175.873 -70.601 -18.5691 22.5856 -21.8405 74.8203 68.006 90.3216 483.02 PRESSAVG: 206520 -58.736 -31.1507 -36.9717 -34.594 -68.3113 99.3658 -14.4273 64.889 128.827 GPRESSAVG: 206520 -51.7135 -37.7512 -37.6872 -28.7959 -73.6474 97.9403 -20.2256 60.6979 125.66 TIMING: 206520 CPU: 627.206, 0.00290266/step Wall: 627.206, 0.00290266/step, 0.236631 hours remaining, 204.949219 MB of memory in use. ENERGY: 206520 727.7140 2081.0639 1971.2733 110.3920 -206103.5969 17956.2825 120.5218 0.0000 34257.2765 -148879.0730 299.1773 -183136.3495 -148780.4483 298.6681 181.2375 212.3510 556630.3239 0.5933 0.0996 PRESSURE: 206560 -171.493 36.5674 71.9341 90.1728 -125.082 66.573 24.0567 -69.9282 350.569 GPRESSURE: 206560 -116.15 79.6197 114.015 42.9492 -72.5097 70.9206 4.72543 -43.4006 338.921 PRESSAVG: 206560 -25.6269 -23.3323 6.10353 11.961 -227.528 -1.42728 -14.1757 -96.4086 174.808 GPRESSAVG: 206560 -30.4701 -27.4416 13.4113 24.0946 -226.775 -4.28486 -20.5776 -93.5183 178.372 TIMING: 206560 CPU: 627.322, 0.0028903/step Wall: 627.322, 0.0028903/step, 0.235591 hours remaining, 204.949219 MB of memory in use. ENERGY: 206560 771.0489 2039.0995 1992.6794 115.0289 -206023.0363 17867.2833 118.5847 0.0000 34215.6606 -148903.6511 298.8139 -183119.3117 -148811.4161 298.3819 17.9981 50.0872 557213.5507 -26.1158 -26.2911 PRESSURE: 206600 157.958 -154.651 -15.9557 -120.956 -188.944 89.6478 -58.2554 -109.497 145.409 GPRESSURE: 206600 198.963 -163.523 23.0299 -52.9207 -134.543 58.0228 -42.1695 -59.6477 152.578 PRESSAVG: 206600 151.846 -73.1222 105.187 -34.8675 -157.769 160.869 62.4552 -18.9355 127.707 GPRESSAVG: 206600 157.94 -76.1267 93.8936 -37.5718 -158.002 166.689 82.8021 -24.6041 122.006 TIMING: 206600 CPU: 627.437, 0.00287752/step Wall: 627.437, 0.00287752/step, 0.234518 hours remaining, 204.949219 MB of memory in use. ENERGY: 206600 713.5909 2109.1060 1952.8747 106.9343 -206024.7257 17937.9194 115.1746 0.0000 34133.9606 -148955.1652 298.1004 -183089.1258 -148861.8804 298.5615 38.1409 72.3324 557170.7113 40.5947 40.6480 PRESSURE: 206640 346.02 -242.468 -109.661 -237.031 197.211 181.714 -59.7835 79.3212 -64.393 GPRESSURE: 206640 370.151 -228.739 -175.429 -188.852 225.519 200.953 -0.987412 67.0013 -10.9073 PRESSAVG: 206640 100.304 -70.7839 -85.4317 -51.544 5.06461 203.298 -83.0772 50.1075 -36.3074 GPRESSAVG: 206640 95.4575 -63.4899 -86.8517 -51.5289 2.95482 191.806 -93.3348 64.4867 -29.9186 TIMING: 206640 CPU: 627.554, 0.00292494/step Wall: 627.554, 0.00292494/step, 0.23835 hours remaining, 204.949219 MB of memory in use. ENERGY: 206640 719.9661 2049.3795 1996.0160 119.2159 -206199.6696 18158.5707 111.9198 0.0000 34026.3498 -149018.2517 297.1606 -183044.6014 -148918.9964 297.5796 159.6127 194.9208 557523.6221 23.0203 22.8312 PRESSURE: 206680 -144.911 -85.5852 -28.3522 -40.3168 -211.46 5.62395 113.892 -84.1798 -391.13 GPRESSURE: 206680 -106.549 -117.333 -49.5892 -25.4564 -201.626 -41.2376 131.794 -35.1621 -335.663 PRESSAVG: 206680 145.136 -157.564 -118.882 -131.459 -102.311 126.65 -10.5716 34.6613 -97.3641 GPRESSAVG: 206680 136.271 -154.382 -113.712 -137.73 -95.2896 134.732 -4.40633 20.5728 -96.0183 TIMING: 206680 CPU: 627.67, 0.00290758/step Wall: 627.67, 0.00290758/step, 0.236903 hours remaining, 204.949219 MB of memory in use. ENERGY: 206680 771.8512 2018.4541 1980.2746 109.8106 -206014.2128 17734.0224 112.0946 0.0000 34252.2595 -149035.4458 299.1335 -183287.7053 -148937.3418 298.1435 -249.1672 -214.6124 558409.6098 -18.1796 -18.3456 PRESSURE: 206720 132.833 -169.391 -69.7112 -96.1371 77.521 -104.591 22.041 -60.5214 -211.466 GPRESSURE: 206720 161.92 -194.772 -97.047 -145.993 127.508 -107.497 52.9084 -51.8832 -176.02 PRESSAVG: 206720 -3.04444 -129.428 -53.2477 -67.3699 33.4922 22.0779 70.9449 1.06254 -11.8196 GPRESSAVG: 206720 4.94142 -134.707 -51.5484 -67.289 32.4106 25.7714 64.4125 -6.25116 -17.6371 TIMING: 206720 CPU: 627.787, 0.00291838/step Wall: 627.787, 0.00291838/step, 0.237751 hours remaining, 204.949219 MB of memory in use. ENERGY: 206720 730.0170 2085.9451 1978.3072 108.6412 -206291.5534 17978.0262 115.8402 0.0000 34226.4206 -149068.3560 298.9078 -183294.7765 -148970.5067 298.6344 -0.3706 37.8026 557511.3201 6.2094 6.5716 PRESSURE: 206760 -148.953 6.02046 47.299 84.8276 -19.2652 83.1469 133.582 74.0825 71.1124 GPRESSURE: 206760 -184.36 0.0491111 25.6861 65.8513 94.5997 111.475 123.733 34.9928 101.865 PRESSAVG: 206760 -109.562 -107.588 -5.67249 -31.0309 40.1924 16.4376 84.411 43.5124 62.2805 GPRESSAVG: 206760 -111.928 -112.905 -9.07393 -24.286 35.6177 13.6598 88.7461 56.0914 68.9784 TIMING: 206760 CPU: 627.903, 0.00291043/step Wall: 627.903, 0.00291043/step, 0.237071 hours remaining, 204.949219 MB of memory in use. ENERGY: 206760 725.9705 2094.5912 1977.4753 129.8922 -206103.8263 17871.5904 119.4847 0.0000 34094.5761 -149090.2460 297.7564 -183184.8221 -148992.0397 298.6926 -32.3686 4.0350 557741.0431 -2.3631 -2.4440 PRESSURE: 206800 -155.155 -98.4911 -13.3333 -38.4694 -289.85 37.6992 39.8622 -11.8474 94.4085 GPRESSURE: 206800 -123.005 -73.1504 -37.3292 4.93583 -230.031 65.7088 52.2719 15.1134 82.0143 PRESSAVG: 206800 -44.3066 -101.808 8.32994 -23.6268 -94.9232 72.1928 86.007 29.9654 83.8204 GPRESSAVG: 206800 -35.3401 -94.3551 -3.06239 -30.6226 -97.3041 80.7991 86.3521 15.6124 76.065 TIMING: 206800 CPU: 628.021, 0.00294492/step Wall: 628.021, 0.00294492/step, 0.239847 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 206800 749.9890 2071.7147 1972.2989 132.4244 -206118.3657 17834.8718 113.2679 0.0000 34220.4612 -149023.3378 298.8558 -183243.7990 -148924.7745 298.6296 -116.8654 -90.3408 557651.9372 -18.4698 -18.8598 PRESSURE: 206840 211.339 -23.0685 -32.7205 12.3165 58.0225 -86.0492 0.643525 -42.9245 -2.78501 GPRESSURE: 206840 257.13 -38.2691 -53.8376 76.9807 81.1767 -34.0346 -62.8835 -14.3018 39.1578 PRESSAVG: 206840 53.6486 19.8963 -81.9586 57.154 -195.265 56.1978 -35.147 45.4595 132.395 GPRESSAVG: 206840 45.7204 10.8754 -63.4499 62.7777 -187.543 47.2144 -41.9107 56.1393 133.722 TIMING: 206840 CPU: 628.138, 0.00293788/step Wall: 628.138, 0.00293788/step, 0.239242 hours remaining, 204.949219 MB of memory in use. ENERGY: 206840 732.9629 2080.1912 1984.5557 100.8511 -206313.4564 18074.2463 121.1133 0.0000 34228.9122 -148990.6236 298.9296 -183219.5358 -148897.9561 299.0288 88.8589 125.8214 556842.1774 -3.0736 -2.7002 PRESSURE: 206880 94.0795 -61.705 -138.732 -46.7452 -451.184 -12.8646 -71.6763 47.8145 186.619 GPRESSURE: 206880 121.929 45.8971 -139.699 -114.663 -382.962 8.0444 1.23507 -39.1795 191.672 PRESSAVG: 206880 44.7763 23.7508 -53.39 52.3681 -84.291 -121.109 -10.8065 -43.3035 103.043 GPRESSAVG: 206880 43.5909 27.3928 -52.6906 50.3134 -84.5112 -123.639 -15.4429 -39.7587 104.328 TIMING: 206880 CPU: 628.256, 0.00292812/step Wall: 628.256, 0.00292812/step, 0.238414 hours remaining, 204.949219 MB of memory in use. ENERGY: 206880 757.7180 2030.7136 1972.3478 101.1211 -206129.9405 17817.7025 120.6575 0.0000 34290.3944 -149039.2856 299.4665 -183329.6800 -148945.1313 299.3420 -56.8286 -23.1204 556682.1522 21.1762 21.1358 PRESSURE: 206920 108.901 -4.48707 -325.014 -0.717975 -358.718 -106.662 -209.804 -93.8471 61.6583 GPRESSURE: 206920 132.363 77.2374 -293.554 -43.5507 -339.617 -184.327 -149.695 1.38635 118.821 PRESSAVG: 206920 57.4711 -54.7304 -88.6326 -47.9219 -147.451 -22.2265 -8.97849 -15.2294 67.1795 GPRESSAVG: 206920 60.9593 -46.8563 -99.7732 -43.3488 -151.919 -28.1718 0.324577 -5.56204 69.4993 TIMING: 206920 CPU: 628.373, 0.00292984/step Wall: 628.373, 0.00292984/step, 0.238521 hours remaining, 204.949219 MB of memory in use. ENERGY: 206920 738.8310 2055.1736 1970.7865 108.8741 -206120.4747 17773.6505 119.2135 0.0000 34334.3968 -149019.5486 299.8508 -183353.9454 -148920.0948 299.3009 -62.7197 -29.4775 557622.5270 -7.6002 -7.1534 PRESSURE: 206960 15.0848 -8.4775 14.9959 27.9208 173.18 -6.97364 18.2542 25.9935 -185.83 GPRESSURE: 206960 32.3974 -17.8826 -68.0457 -51.0579 211.269 0.158474 126.495 68.5127 -133.367 PRESSAVG: 206960 -3.91291 -20.2341 -128.252 -8.72563 -82.0997 -25.106 -48.1375 -10.114 22.8844 GPRESSAVG: 206960 2.53385 -27.3129 -124.042 -14.3233 -89.8606 -17.5094 -45.707 -25.0169 24.0492 TIMING: 206960 CPU: 628.489, 0.00291126/step Wall: 628.489, 0.00291126/step, 0.236977 hours remaining, 204.949219 MB of memory in use. ENERGY: 206960 731.3742 2074.0089 1988.0880 120.2197 -206416.2272 18008.9185 111.4858 0.0000 34354.2120 -149027.9201 300.0239 -183382.1321 -148932.0815 298.5836 0.8118 36.7664 557597.5443 -21.0428 -21.0925 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 207000 WRITING COORDINATES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 207000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 207000 -196.333 -210.357 102.277 -157.038 467.064 -35.6872 14.9133 71.0344 -127.667 GPRESSURE: 207000 -91.2264 -215.486 109.233 -104.628 440.506 -29.6699 43.6278 47.9763 -103.648 PRESSAVG: 207000 -68.7233 -37.0138 31.1609 10.5589 143.701 -220.163 -13.1735 -128.478 40.0828 GPRESSAVG: 207000 -75.5785 -29.6851 24.6048 14.8854 149.648 -220.379 -14.2973 -132.483 41.5367 TIMING: 207000 CPU: 628.632, 0.00357463/step Wall: 628.632, 0.00357463/step, 0.290935 hours remaining, 204.949219 MB of memory in use. ENERGY: 207000 756.3372 2071.5269 1932.0293 105.2845 -206198.0867 17844.9963 104.4525 0.0000 34345.2015 -149038.2585 299.9452 -183383.4600 -148943.7909 299.6948 47.6879 81.8774 556598.9156 38.3534 38.5353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 207000 PRESSURE: 207040 -94.0609 -0.865923 236.033 55.3739 -27.4678 -162.677 54.1978 -76.6092 121.37 GPRESSURE: 207040 -89.3715 -7.91438 146.573 43.9873 32.5217 -279.36 51.4068 -36.0248 165.776 PRESSAVG: 207040 42.0536 -125.073 187.431 -67.1991 89.2768 -91.9754 55.5388 -15.7291 -73.2168 GPRESSAVG: 207040 43.0742 -137.767 195.773 -66.0776 92.0189 -92.2761 59.9073 -13.3648 -76.3346 TIMING: 207040 CPU: 628.751, 0.00297925/step Wall: 628.751, 0.00297925/step, 0.242445 hours remaining, 204.949219 MB of memory in use. ENERGY: 207040 752.3879 2048.1029 1956.7567 113.2018 -205965.5187 17658.7486 114.0730 0.0000 34275.6860 -149046.5618 299.3381 -183322.2477 -148942.1562 299.1531 -0.0528 36.3088 556520.0733 19.3712 19.5862 PRESSURE: 207080 -253.51 39.565 193.684 104.615 -236.177 -6.2961 17.5619 24.8782 -302.258 GPRESSURE: 207080 -197.27 45.8698 281.203 84.3337 -231.384 -15.0302 43.3684 33.6922 -275.546 PRESSAVG: 207080 -123.425 -90.6433 124.858 -34.5333 -143.538 -85.6483 -57.3799 -22.303 110.862 GPRESSAVG: 207080 -123.166 -77.0214 126.242 -35.3367 -138.358 -81.2598 -58.6499 -20.6481 105.47 TIMING: 207080 CPU: 628.867, 0.00289032/step Wall: 628.867, 0.00289032/step, 0.235176 hours remaining, 204.949219 MB of memory in use. ENERGY: 207080 780.7369 2090.5626 2004.0320 110.0881 -205404.9834 17322.3441 112.8065 0.0000 33929.7422 -149054.6708 296.3169 -182984.4130 -148964.4069 298.8016 -263.9816 -234.7334 556668.1776 -52.0335 -52.0177 PRESSURE: 207120 410.074 64.4673 94.2924 193.673 66.1174 46.4951 -67.084 13.7622 132.397 GPRESSURE: 207120 444.409 -4.14422 64.1322 274.592 126.612 33.1684 -60.9532 22.3258 133.348 PRESSAVG: 207120 87.462 -81.7136 277.094 23.1215 -14.5792 -36.6497 105.857 -55.3335 6.11599 GPRESSAVG: 207120 88.3292 -96.941 274.574 23.4326 -21.0667 -39.6599 106.816 -52.8977 11.6486 TIMING: 207120 CPU: 628.983, 0.00289536/step Wall: 628.983, 0.00289536/step, 0.235554 hours remaining, 204.949219 MB of memory in use. ENERGY: 207120 709.4470 2077.6238 1979.0848 113.9474 -205992.6068 17938.5809 115.1577 0.0000 33979.0507 -149079.7146 296.7475 -183058.7653 -148988.9610 298.3549 202.8627 234.7897 555704.3775 26.3329 26.3037 PRESSURE: 207160 34.0582 33.2561 76.5047 76.4455 -42.2747 -134.309 -64.9811 -139.322 94.1882 GPRESSURE: 207160 66.2144 25.6398 161.655 146.776 -43.0348 -84.4328 -147.295 -168.909 168.646 PRESSAVG: 207160 171.183 -16.0185 78.2913 83.1005 -176.245 4.48419 -68.7708 -0.38249 42.0365 GPRESSAVG: 207160 169.744 -7.1541 73.41 80.8951 -170.455 0.48079 -78.7479 1.28613 37.5426 TIMING: 207160 CPU: 629.099, 0.00290426/step Wall: 629.099, 0.00290426/step, 0.236246 hours remaining, 204.949219 MB of memory in use. ENERGY: 207160 784.4485 2090.3759 1974.4282 117.2019 -206570.2921 18124.6717 114.2142 0.0000 34301.1475 -149063.8042 299.5605 -183364.9517 -148975.0138 299.5955 28.6572 63.9419 555673.5973 12.3247 12.2773 PRESSURE: 207200 -131.246 -70.2852 46.5971 -90.527 -106.408 -312.388 -55.431 -266.767 -37.1721 GPRESSURE: 207200 -98.1979 -87.5012 117.688 -163.803 -65.3859 -264.406 -74.2018 -247.912 1.62105 PRESSAVG: 207200 -4.46824 -1.38914 69.8375 1.75755 49.6043 -88.5638 -60.121 -77.106 -38.6213 GPRESSAVG: 207200 -7.69579 -1.26494 76.9158 -8.01743 55.8484 -81.5917 -56.8257 -75.0388 -41.1692 TIMING: 207200 CPU: 629.214, 0.00288303/step Wall: 629.214, 0.00288303/step, 0.234487 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 207200 755.8221 2018.3808 1979.4809 109.7744 -206485.4627 17928.5820 120.5845 0.0000 34403.8349 -149169.0032 300.4572 -183572.8381 -149070.5428 298.6168 -91.6087 -53.9876 555803.8897 2.1716 2.3278 PRESSURE: 207240 278.351 -259.01 -39.1813 -280.475 164.843 68.1523 -86.9389 80.5615 -140.613 GPRESSURE: 207240 375.025 -274.928 -119.717 -226.493 167.184 116.167 -65.843 24.7115 -129.367 PRESSAVG: 207240 128.776 -61.6161 -37.6598 -83.1112 -130.57 -124.902 -110.843 -87.1714 -34.0027 GPRESSAVG: 207240 132.527 -62.1872 -46.1893 -77.1185 -134.944 -123.29 -107.397 -94.1456 -34.5572 TIMING: 207240 CPU: 629.331, 0.00292001/step Wall: 629.331, 0.00292002/step, 0.237462 hours remaining, 204.949219 MB of memory in use. ENERGY: 207240 743.5455 2065.8368 1975.5331 100.5405 -206332.6631 18041.8142 115.2153 0.0000 34162.7589 -149127.4188 298.3519 -183290.1777 -149034.8380 298.4847 100.8603 137.6141 555776.1283 -11.9325 -12.3247 PRESSURE: 207280 -184.27 15.7013 -261.094 6.26136 -133.445 -17.4707 -223.695 -7.68431 -145.957 GPRESSURE: 207280 -190.689 -45.0654 -209.578 -13.5521 -55.765 23.819 -270.701 -87.4636 -121.872 PRESSAVG: 207280 59.8761 -21.4793 -173.823 -33.8415 46.9486 82.9839 -174.719 101.058 -149.15 GPRESSAVG: 207280 58.3112 -21.8516 -169.616 -39.0813 44.603 84.9053 -176.975 96.9516 -144.971 TIMING: 207280 CPU: 629.45, 0.00296056/step Wall: 629.45, 0.00296056/step, 0.240726 hours remaining, 204.949219 MB of memory in use. ENERGY: 207280 777.4660 2042.1394 1997.3451 118.4776 -205829.5626 17474.7696 111.5948 0.0000 34168.6435 -149139.1267 298.4033 -183307.7702 -149049.8079 298.5434 -154.5572 -122.7754 557751.4433 -14.1085 -14.0189 PRESSURE: 207320 -141.044 -7.04303 53.4136 11.9308 4.53478 7.93198 198.83 -29.7716 -281.313 GPRESSURE: 207320 -130.341 -3.27993 58.2259 65.023 52.3254 40.9287 160.675 -57.5548 -228.731 PRESSAVG: 207320 -89.1031 34.2719 -81.4626 37.6132 -39.2038 8.2003 6.40995 -11.3852 -12.0181 GPRESSAVG: 207320 -91.0319 30.3732 -82.4562 46.0327 -38.1493 6.13599 4.27919 -4.33479 -11.6297 TIMING: 207320 CPU: 629.566, 0.00290704/step Wall: 629.566, 0.00290704/step, 0.236342 hours remaining, 204.949219 MB of memory in use. ENERGY: 207320 724.2630 2087.7626 1990.5963 115.5231 -206087.3126 17725.1699 108.9246 0.0000 34108.3191 -149226.7539 297.8764 -183335.0731 -149138.2833 298.5229 -139.2741 -102.2488 558340.7365 -46.7750 -46.9370 PRESSURE: 207360 176.456 1.69366 -253.415 11.0449 269.054 -16.345 -44.2744 -37.7245 71.4014 GPRESSURE: 207360 232.649 18.986 -182.796 59.2681 288.991 -83.4447 -55.4235 47.1575 98.9466 PRESSAVG: 207360 35.5571 -41.9124 -153.337 -28.5323 143.948 2.05069 40.3573 -25.8796 -168.941 GPRESSAVG: 207360 40.7679 -39.4159 -143.156 -25.2244 136.398 0.271884 34.016 -23.6547 -166.633 TIMING: 207360 CPU: 629.682, 0.00291215/step Wall: 629.682, 0.00291215/step, 0.236726 hours remaining, 204.949219 MB of memory in use. ENERGY: 207360 755.1694 2031.2240 1979.1734 102.0748 -206515.5885 18167.3917 109.2286 0.0000 34134.9903 -149236.3364 298.1094 -183371.3267 -149140.7489 298.2072 172.3038 206.8624 557392.5412 3.5216 3.5111 PRESSURE: 207400 14.4944 195.668 -137.133 144.74 300.958 145.85 9.0178 180.021 56.8229 GPRESSURE: 207400 56.246 191.464 -124.703 139.758 348.037 79.7322 -34.2821 252.44 74.0112 PRESSAVG: 207400 -76.1857 121.359 -144.696 95.1218 101.387 85.6196 23.6701 91.9386 6.3855 GPRESSAVG: 207400 -75.5378 125.486 -151.373 96.6813 103.995 77.9578 31.4135 93.9136 2.57233 TIMING: 207400 CPU: 629.799, 0.00290938/step Wall: 629.799, 0.00290938/step, 0.236468 hours remaining, 204.949219 MB of memory in use. ENERGY: 207400 719.4618 2042.7557 1991.1007 118.9185 -206725.5691 18075.6312 112.5021 0.0000 34442.8396 -149222.3595 300.7979 -183665.1991 -149135.4822 299.1872 124.0917 159.4313 557048.9693 10.5291 10.3433 PRESSURE: 207440 -155.962 49.193 -103.899 1.68258 -353.806 -39.1154 9.15702 73.2082 102.277 GPRESSURE: 207440 -132.992 158.564 -43.4761 -54.2298 -320.986 -71.6639 -96.7537 115.833 143.838 PRESSAVG: 207440 -26.3453 14.0688 -111.988 -35.1994 111.985 55.9135 8.94378 124.878 -52.3947 GPRESSAVG: 207440 -31.7921 13.4111 -118.104 -43.6038 112.77 58.9284 8.00462 128.931 -47.8568 TIMING: 207440 CPU: 629.915, 0.00290893/step Wall: 629.915, 0.00290893/step, 0.236399 hours remaining, 204.949219 MB of memory in use. ENERGY: 207440 708.1751 2125.3569 1966.1809 119.4614 -206312.4657 17699.7300 117.2363 0.0000 34296.2109 -149280.1142 299.5173 -183576.3251 -149178.8796 298.9789 -135.8305 -103.3798 557811.7298 11.0816 11.0404 PRESSURE: 207480 -256.156 -50.8351 -21.1112 -52.4119 -122.024 24.9058 28.4201 136.35 -123.146 GPRESSURE: 207480 -155.476 -86.6728 53.3411 -2.37404 -146.436 25.566 53.9719 160.934 -100.064 PRESSAVG: 207480 -66.5603 11.4309 -46.6693 -14.8271 -98.3814 -46.6643 51.8667 72.3074 163.238 GPRESSAVG: 207480 -63.1583 7.97748 -39.2781 -10.1019 -98.8808 -43.8544 50.2427 72.6724 161.031 TIMING: 207480 CPU: 630.031, 0.00288686/step Wall: 630.031, 0.00288686/step, 0.234573 hours remaining, 204.949219 MB of memory in use. ENERGY: 207480 751.1519 2008.5670 1990.6734 118.0772 -206259.9646 17673.0263 115.0585 0.0000 34263.0033 -149340.4070 299.2273 -183603.4103 -149240.9397 298.4547 -167.1089 -133.9919 557825.4609 -0.5678 -0.3361 PRESSURE: 207520 351.437 -6.529 23.3991 -4.36036 208.383 -148.655 3.59521 -26.281 127.037 GPRESSURE: 207520 392.682 -5.5019 145.806 -1.40996 247.377 29.7322 -74.3994 -45.3406 140.229 PRESSAVG: 207520 76.458 18.8751 -50.9873 25.5661 47.1252 -89.1975 -36.4622 22.7067 -52.2902 GPRESSAVG: 207520 75.1958 17.8281 -53.7621 18.43 51.179 -88.396 -28.6633 20.929 -53.7629 TIMING: 207520 CPU: 630.146, 0.00288394/step Wall: 630.146, 0.00288394/step, 0.234304 hours remaining, 204.949219 MB of memory in use. ENERGY: 207520 721.0112 2000.3767 1965.2224 118.4156 -206610.9115 18359.1777 111.9039 0.0000 34043.6183 -149291.1858 297.3114 -183334.8040 -149196.3254 297.9795 228.9524 260.0957 557077.7873 23.7643 24.2039 PRESSURE: 207560 133.365 -190.642 227.575 -189.529 -89.0727 -11.5549 102.419 48.768 -124.575 GPRESSURE: 207560 179.327 -95.3826 169.19 -223.091 -67.0152 76.8479 10.1968 44.1027 -103.847 PRESSAVG: 207560 44.992 -130.19 56.0873 -119.937 -23.9285 -55.9236 -24.1053 52.0044 29.7525 GPRESSAVG: 207560 43.4884 -120.256 62.2329 -121.788 -24.2431 -56.2173 -32.5349 49.4896 31.9369 TIMING: 207560 CPU: 630.262, 0.00290305/step Wall: 630.262, 0.00290305/step, 0.235824 hours remaining, 204.949219 MB of memory in use. ENERGY: 207560 744.1383 1991.9242 1981.6109 118.1358 -206215.6580 17849.2580 113.9727 0.0000 34190.6881 -149225.9301 298.5958 -183416.6182 -149124.2005 298.8421 -26.7610 2.8216 557176.7792 16.9387 17.0608 PRESSURE: 207600 29.0529 -35.0395 141.105 -24.3568 -42.3994 -72.2616 -12.3496 -35.5972 42.2038 GPRESSURE: 207600 54.8713 16.8998 181.858 -48.9908 13.7716 52.4988 32.3667 -41.05 51.0154 PRESSAVG: 207600 116.542 -88.6315 176.955 -92.9056 -88.4493 -47.6557 31.8363 -8.8942 79.7839 GPRESSAVG: 207600 116.565 -93.5999 175.84 -95.3886 -85.8842 -38.0187 34.5473 -7.50039 76.7647 TIMING: 207600 CPU: 630.379, 0.00292799/step Wall: 630.379, 0.00292799/step, 0.237818 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 207600 716.7962 2044.8136 1979.4284 115.1842 -206098.4089 17776.3967 112.3884 0.0000 34205.0759 -149148.3256 298.7214 -183353.4014 -149054.5332 298.5316 9.6191 39.8861 558230.6759 35.9590 35.8150 PRESSURE: 207640 -244.108 -72.3408 104.911 -4.67445 -338.512 -149.924 43.9318 -163.975 -151.518 GPRESSURE: 207640 -168.89 -117.762 109.563 45.8065 -361.115 -140.021 106.646 -93.0159 -96.7782 PRESSAVG: 207640 -37.2605 -53.6288 130.202 -12.1206 -105.139 -97.613 11.2565 -78.88 -45.1094 GPRESSAVG: 207640 -30.8206 -51.758 124.15 -6.62655 -110.426 -106.916 14.1239 -88.7123 -46.7698 TIMING: 207640 CPU: 630.495, 0.00288777/step Wall: 630.495, 0.00288776/step, 0.234518 hours remaining, 204.949219 MB of memory in use. ENERGY: 207640 717.3961 2064.7005 1955.8789 114.1805 -206135.6802 17699.3443 123.0836 0.0000 34295.5029 -149165.5934 299.5112 -183461.0963 -149069.9877 299.3246 -244.7126 -208.9278 559357.9109 -62.5030 -62.6722 PRESSURE: 207680 -76.9779 155.665 17.8538 206.97 -173.291 155.075 66.2939 48.7052 -208.068 GPRESSURE: 207680 -57.2232 93.1166 21.5205 175.969 -127.269 167.297 48.6152 48.6362 -166.869 PRESSAVG: 207680 30.3029 -8.3982 -26.8847 48.7598 -67.8469 71.1552 -26.8824 1.15388 42.2317 GPRESSAVG: 207680 25.9647 -10.5398 -24.513 54.3292 -66.9424 74.6894 -30.8095 10.4633 44.9495 TIMING: 207680 CPU: 630.611, 0.00291017/step Wall: 630.611, 0.00291017/step, 0.236306 hours remaining, 204.949219 MB of memory in use. ENERGY: 207680 746.9926 2047.4410 1967.5722 121.8683 -205983.5370 17713.0176 117.6045 0.0000 34163.8731 -149105.1678 298.3616 -183269.0409 -149008.9417 298.7107 -152.7792 -117.1203 558877.7484 1.5626 1.3239 PRESSURE: 207720 -28.1073 41.8813 38.2072 43.5328 42.0352 -140.029 88.5759 -147.33 -137.73 GPRESSURE: 207720 19.0337 50.4895 39.8509 -60.3412 40.6899 -161.696 -15.729 -139.549 -86.3576 PRESSAVG: 207720 17.8337 -6.98771 -23.4939 24.6799 27.3452 66.8942 24.8694 -11.9525 -12.2505 GPRESSAVG: 207720 13.7915 -0.30517 -20.573 12.5218 30.371 63.6411 23.2763 -17 -10.3849 TIMING: 207720 CPU: 630.728, 0.00293341/step Wall: 630.728, 0.00293341/step, 0.23816 hours remaining, 204.949219 MB of memory in use. ENERGY: 207720 742.4631 2054.5191 1950.2510 106.4386 -206411.6489 17996.1522 111.3981 0.0000 34377.8680 -149072.5586 300.2305 -183450.4266 -148968.0758 299.0322 -41.2675 -8.8780 558070.1851 10.9761 11.2592 PRESSURE: 207760 -191.901 76.5687 -163.987 40.4973 -74.9102 -46.271 -58.5824 8.55438 -287.803 GPRESSURE: 207760 -132.232 38.4398 -188.507 -5.95253 11.707 -67.6705 -56.475 -7.25166 -325.225 PRESSAVG: 207760 26.3201 -50.2693 -49.3824 -70.1227 64.9178 -107.343 23.456 -76.4794 -8.37356 GPRESSAVG: 207760 33.1236 -63.4042 -50.9508 -56.3444 62.1878 -105.424 28.5108 -73.585 -12.8469 TIMING: 207760 CPU: 630.845, 0.00290443/step Wall: 630.845, 0.00290443/step, 0.235775 hours remaining, 204.949219 MB of memory in use. ENERGY: 207760 719.6146 2002.1523 1981.7864 123.3510 -206057.4529 17717.0907 122.0016 0.0000 34342.8417 -149048.6145 299.9246 -183391.4562 -148956.7883 299.9701 -184.8715 -148.5831 558497.4016 27.6215 27.4881 PRESSURE: 207800 52.6748 51.3905 96.2026 -17.5867 -130.43 32.4562 141.293 110.291 -462.892 GPRESSURE: 207800 11.1381 93.8503 18.1282 -41.5671 -62.9549 63.8115 201.255 158.386 -389.472 PRESSAVG: 207800 23.154 147.248 -132.385 81.0244 128.542 -37.2602 -47.5414 22.848 -274.877 GPRESSAVG: 207800 19.3502 161.625 -132.556 72.0738 129.193 -38.9993 -42.7512 24.537 -272.24 TIMING: 207800 CPU: 630.96, 0.00289545/step Wall: 630.96, 0.00289545/step, 0.235014 hours remaining, 204.949219 MB of memory in use. ENERGY: 207800 741.5334 2002.9397 1985.4302 95.4387 -205887.7962 17615.1159 122.7535 0.0000 34244.7116 -149079.8731 299.0676 -183324.5847 -148981.9103 298.8504 -180.2159 -147.0964 559261.3703 -41.0603 -41.2323 PRESSURE: 207840 18.0219 41.7855 -52.996 -57.5963 -0.174607 -111.16 -125.593 -3.93637 -296.88 GPRESSURE: 207840 34.2442 17.3094 -33.8767 -35.0883 24.8385 -176.438 -104.93 31.7143 -241.177 PRESSAVG: 207840 9.46503 -31.4758 -32.0631 -108.398 75.3527 -90.1412 -57.2276 14.7903 -137.387 GPRESSAVG: 207840 14.3627 -46.8294 -33.2228 -105.43 69.985 -91.522 -57.1622 14.5952 -137.832 TIMING: 207840 CPU: 631.078, 0.00293153/step Wall: 631.078, 0.00293152/step, 0.237909 hours remaining, 204.949219 MB of memory in use. ENERGY: 207840 740.8848 2063.0725 2000.5815 132.7955 -206143.7067 17936.7743 114.2219 0.0000 34206.1967 -148949.1794 298.7312 -183155.3761 -148856.1519 299.6372 -93.0108 -60.6981 558613.0928 -17.5232 -17.8280 PRESSURE: 207880 -414.313 171.333 236.791 116.062 17.4228 -203.601 125.45 -131.528 -91.0358 GPRESSURE: 207880 -337.654 113.349 174.718 143.87 16.4911 -204.619 151.972 -67.7064 -61.7368 PRESSAVG: 207880 -80.1228 91.7025 91.1588 7.21673 109.154 -28.8241 -2.32056 65.5624 -49.4702 GPRESSAVG: 207880 -81.0962 101.093 92.0714 7.22651 112.166 -29.0739 -6.48781 62.0508 -50.9943 TIMING: 207880 CPU: 631.195, 0.00293393/step Wall: 631.195, 0.00293393/step, 0.238072 hours remaining, 204.949219 MB of memory in use. ENERGY: 207880 740.9847 1997.2616 1988.7565 112.6940 -205635.0714 17676.4149 110.6051 0.0000 34070.6492 -148937.7052 297.5475 -183008.3544 -148836.7012 298.8344 -162.6419 -127.6331 559261.7701 -6.8129 -6.6414 PRESSURE: 207920 -99.9065 161.113 5.70506 132.733 -170.717 25.0306 -104.943 -29.6189 205.105 GPRESSURE: 207920 -53.1685 90.8258 -58.5417 154.444 -90.9439 -42.3646 -141.913 34.5491 178.231 PRESSAVG: 207920 -99.4918 62.2047 62.3052 30.7793 30.9427 -90.5882 -52.6959 -73.2785 84.578 GPRESSAVG: 207920 -99.1477 58.879 60.6283 27.9334 34.7848 -90.5116 -52.3699 -73.0065 79.7783 TIMING: 207920 CPU: 631.313, 0.00294899/step Wall: 631.313, 0.00294899/step, 0.239261 hours remaining, 204.949219 MB of memory in use. ENERGY: 207920 702.2810 2044.7127 1968.3830 120.3134 -206078.6643 17786.4021 101.7717 0.0000 34476.3960 -148878.4044 301.0909 -183354.8004 -148776.8657 299.3224 -21.8396 11.3728 557780.5491 5.3429 5.1384 PRESSURE: 207960 157.297 140.877 111.056 113.876 -191.091 135.807 -31.6685 60.4721 113.47 GPRESSURE: 207960 164.228 47.7309 138.45 95.9351 -137.253 -20.6418 -56.1487 185.912 152.345 PRESSAVG: 207960 -27.2434 106.589 39.5456 77.3118 -138.304 77.9201 -79.1607 -0.512971 137.243 GPRESSAVG: 207960 -27.4159 103.349 42.69 88.8197 -140.215 75.6931 -82.183 -1.0856 138.957 TIMING: 207960 CPU: 631.43, 0.00293629/step Wall: 631.43, 0.00293629/step, 0.238198 hours remaining, 204.949219 MB of memory in use. ENERGY: 207960 697.7028 2037.4510 1997.7361 110.0979 -205502.2918 17648.3723 108.3169 0.0000 34098.2112 -148804.4036 297.7882 -182902.6148 -148706.1514 298.2899 26.5588 59.7731 558228.8914 -9.4348 -9.5580 WRITING VELOCITIES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 208000 -137.87 10.3848 -27.9236 27.4953 -27.5777 -61.7954 -165.533 -66.2027 112.83 GPRESSURE: 208000 -186.957 54.2603 8.0072 40.5059 -14.1284 -115.658 -211.67 4.49685 245.928 PRESSAVG: 208000 -130.641 27.8086 20.7922 24.0858 35.2057 78.0583 -118.061 46.9081 165.502 GPRESSAVG: 208000 -130.699 19.5922 17.9383 23.5609 33.8714 81.7281 -117.191 46.2407 166.722 TIMING: 208000 CPU: 631.554, 0.00308104/step Wall: 631.554, 0.00308104/step, 0.249907 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 208000 732.1321 2016.8875 1993.9049 117.6461 -205683.1946 17675.4711 112.9343 0.0000 34339.8364 -148694.3821 299.8983 -183034.2185 -148598.5716 299.3887 -17.5390 14.9475 557900.1719 23.3554 23.2981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 208000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 208000 WRITING COORDINATES TO RESTART FILE AT STEP 208000 FINISHED WRITING RESTART COORDINATES PRESSURE: 208040 -46.6507 -7.63694 69.6309 59.7175 -98.3088 151.54 -78.3472 209.958 21.3341 GPRESSURE: 208040 -45.4631 0.0420904 19.5249 118.507 -50.8006 174.668 -91.8545 181.435 91.1573 PRESSAVG: 208040 -6.69829 8.36899 -8.30822 60.6222 49.663 45.9506 -148.325 78.6049 35.9198 GPRESSAVG: 208040 -7.83492 15.0937 -2.92996 53.7608 48.7927 44.03 -150.118 80.4876 39.1195 TIMING: 208040 CPU: 631.686, 0.00330154/step Wall: 631.686, 0.00330154/step, 0.267755 hours remaining, 204.949219 MB of memory in use. ENERGY: 208040 736.8499 2048.6219 1993.0225 120.5524 -205805.4195 17589.8224 118.0525 0.0000 34578.6026 -148619.8954 301.9835 -183198.4979 -148515.4084 301.3088 -41.2085 -1.7022 558465.0080 26.2949 26.6924 PRESSURE: 208080 -312.453 42.6062 112.178 42.8794 -48.1085 -261.009 -40.649 -239.631 -91.9115 GPRESSURE: 208080 -267.267 33.3338 147.003 140.409 13.2493 -269.198 28.4258 -170.656 -105.344 PRESSAVG: 208080 -47.4023 56.2664 40.3993 79.9351 -95.3526 -21.5354 -108.505 32.0213 157.402 GPRESSAVG: 208080 -43.8491 62.0547 33.9573 81.6135 -94.7845 -15.8882 -104.957 24.3715 153.295 TIMING: 208080 CPU: 631.804, 0.00294515/step Wall: 631.804, 0.00294516/step, 0.23882 hours remaining, 204.949219 MB of memory in use. ENERGY: 208080 777.0834 2040.3949 1976.8219 112.6951 -205991.4870 17823.2330 117.0410 0.0000 34496.4198 -148647.7977 301.2658 -183144.2176 -148552.8305 300.9151 -150.8245 -119.7871 559666.2035 4.8824 4.8870 PRESSURE: 208120 75.7731 -120.853 -23.0413 -117.92 76.259 -88.3729 -142.374 -147.398 -54.4167 GPRESSURE: 208120 111.916 -212.436 27.0022 -97.7481 208.684 -168.598 -232.055 -152.693 -108.68 PRESSAVG: 208120 -104.83 1.54544 126.584 6.34252 83.1382 -128.435 -12.8296 -163.869 -86.4293 GPRESSAVG: 208120 -106.054 2.07895 131.284 -11.2828 87.0689 -132.538 -20.9313 -159.711 -88.2776 TIMING: 208120 CPU: 631.921, 0.00293012/step Wall: 631.921, 0.00293012/step, 0.237567 hours remaining, 204.949219 MB of memory in use. ENERGY: 208120 746.3829 1996.6268 1982.4041 117.8441 -206305.1173 18111.6821 113.9095 0.0000 34512.3508 -148723.9170 301.4049 -183236.2679 -148624.1515 301.3775 32.5385 70.6400 558887.1600 -36.0402 -35.7541 PRESSURE: 208160 -160.987 -20.1685 29.2987 -11.7929 -99.9232 -261.612 -45.4462 -317.47 -136.63 GPRESSURE: 208160 -129.907 -16.6599 29.2277 64.5179 -72.8636 -258.003 13.832 -262.298 -96.7396 PRESSAVG: 208160 67.2105 53.3512 83.3106 52.7904 174.251 -69.544 -20.4414 -114.018 -90.5066 GPRESSAVG: 208160 71.2877 45.5168 82.1521 76.9378 167.335 -68.2093 -22.5961 -116.39 -87.2363 TIMING: 208160 CPU: 632.038, 0.00292367/step Wall: 632.038, 0.00292367/step, 0.237012 hours remaining, 204.949219 MB of memory in use. ENERGY: 208160 764.6250 2084.2784 1984.9439 119.0931 -205919.9829 17790.7879 112.5932 0.0000 34322.0719 -148741.5895 299.7432 -183063.6615 -148642.5309 300.7268 -132.5133 -99.8366 558540.7681 50.3184 50.4620 PRESSURE: 208200 70.4354 -160.787 311.978 -113.358 -47.4676 -10.496 310.117 -47.8759 -160.178 GPRESSURE: 208200 95.7318 -113.756 240.834 -146.364 19.8247 82.2773 339.514 -108.8 -158.288 PRESSAVG: 208200 -11.6762 -73.1323 32.251 -36.4256 123.48 -46.1922 4.56338 -93.727 -83.0088 GPRESSAVG: 208200 -18.8473 -71.5656 35.7525 -36.3969 127.265 -42.5565 9.98634 -84.7183 -79.4139 TIMING: 208200 CPU: 632.154, 0.00291497/step Wall: 632.154, 0.00291497/step, 0.236274 hours remaining, 204.949219 MB of memory in use. ENERGY: 208200 723.6735 2108.5926 1982.6323 115.6066 -206211.4147 17911.9307 119.1954 0.0000 34472.7069 -148777.0767 301.0587 -183249.7836 -148672.4828 299.7155 -45.7366 -14.2439 557917.5282 9.5984 9.6679 PRESSURE: 208240 75.9631 10.1118 -17.7116 46.7773 156.498 5.43963 -40.5047 -20.008 -198.603 GPRESSURE: 208240 95.4964 -14.3108 -106.536 61.3115 185.494 -0.674067 -5.13545 43.5995 -134.454 PRESSAVG: 208240 42.5741 -44.6336 152.168 -8.85786 22.333 -1.19741 135.719 -36.6041 -108.47 GPRESSAVG: 208240 49.4001 -43.1538 148.781 -17.0455 25.2338 -13.1248 143.063 -35.9609 -116.985 TIMING: 208240 CPU: 632.271, 0.00291427/step Wall: 632.271, 0.00291427/step, 0.236186 hours remaining, 204.949219 MB of memory in use. ENERGY: 208240 691.0985 2043.8124 1994.7970 111.6887 -205980.3826 17768.0714 115.4830 0.0000 34473.8821 -148781.5495 301.0690 -183255.4316 -148686.1358 301.0957 11.2861 48.8455 557622.5630 -14.5211 -14.1171 PRESSURE: 208280 -303.08 -154.276 117.869 -129.427 1.90757 -44.7825 168.656 60.8917 11.3424 GPRESSURE: 208280 -260.923 -169.478 142.889 -120.958 -57.8705 -28.0123 134.146 0.682548 142.458 PRESSAVG: 208280 17.5469 -107.467 46.3337 -76.2087 109.428 22.7001 47.3417 65.2667 62.7357 GPRESSAVG: 208280 12.8016 -110.653 44.9656 -70.7153 102.856 31.9749 49.0256 55.5083 72.8503 TIMING: 208280 CPU: 632.387, 0.0029006/step Wall: 632.387, 0.0029006/step, 0.235045 hours remaining, 204.949219 MB of memory in use. ENERGY: 208280 692.1800 2072.9060 2008.2129 128.8441 -205777.1471 17650.6159 122.2028 0.0000 34259.9844 -148842.2009 299.2010 -183102.1853 -148745.1704 300.2889 -96.6101 -58.7786 558008.6072 63.2368 62.8359 LDB: ============= START OF LOAD BALANCING ============== 635.796 LDB: ============== END OF LOAD BALANCING =============== 635.797 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 635.798 PRESSURE: 208320 45.4671 25.9706 -107.161 16.5651 -41.5201 -59.1762 -54.5577 28.079 78.6398 GPRESSURE: 208320 80.0831 8.44584 -126.858 22.2593 -9.33701 -76.745 -92.4668 37.1575 112.623 PRESSAVG: 208320 -31.616 -27.0594 -68.0776 -16.3148 -19.7943 45.6192 1.11568 144.618 91.6767 GPRESSAVG: 208320 -35.4208 -22.9322 -77.6387 -12.8597 -15.9355 36.8321 -8.33335 148.315 90.7887 TIMING: 208320 CPU: 632.505, 0.00296212/step Wall: 632.505, 0.00296212/step, 0.239997 hours remaining, 205.847656 MB of memory in use. ENERGY: 208320 740.4693 2093.8459 1996.2405 116.5666 -206391.3029 17968.2937 128.2164 0.0000 34426.7299 -148920.9406 300.6572 -183347.6705 -148826.5172 299.7476 27.5289 61.1231 557310.7716 13.4221 13.1441 PRESSURE: 208360 -324.632 -260.381 126.849 -296.176 44.6393 30.459 47.6906 50.2923 -370.37 GPRESSURE: 208360 -283.492 -255.529 161.264 -275.076 55.9651 60.6626 -8.0429 78.364 -315.279 PRESSAVG: 208360 113.974 0.226643 75.3315 -22.3972 28.7084 -15.5234 68.2006 41.3548 6.62849 GPRESSAVG: 208360 117.521 -3.81304 83.1247 -30.9898 28.5222 -10.726 67.239 42.3586 2.59234 TIMING: 208360 CPU: 632.621, 0.00289707/step Wall: 632.621, 0.00289707/step, 0.234695 hours remaining, 206.050781 MB of memory in use. ENERGY: 208360 745.8823 2047.7610 1989.8299 119.8891 -205898.0544 17537.9993 122.3105 0.0000 34409.0682 -148925.3141 300.5030 -183334.3823 -148832.0453 300.5640 -216.7878 -180.9353 557262.3027 49.7702 49.5451 LDB: ============= START OF LOAD BALANCING ============== 636.089 LDB: Largest compute 4827 load 0.028844 is 24.5% of average load 0.117745 LDB: Average compute 0.001718 is 1.5% of average load 0.117745 LDB: TIME 636.091 LOAD: AVG 0.117745 MAX 0.160122 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.051 MB LDB: TIME 636.091 LOAD: AVG 0.117745 MAX 0.160122 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.082 MB LDB: TIME 636.091 LOAD: AVG 0.117745 MAX 0.160122 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 636.093 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 636.097 PRESSURE: 208400 -99.3576 248.589 -28.7218 225.792 72.7098 -6.85954 -106.58 6.44786 84.4618 GPRESSURE: 208400 -78.5626 331.126 5.23808 156.456 105.239 59.2339 -119.109 105.36 128.137 PRESSAVG: 208400 -65.8091 2.85058 47.0546 -23.2408 98.0559 19.3605 -39.4074 35.9956 -71.043 GPRESSAVG: 208400 -67.798 2.49045 47.7053 -22.1129 96.1826 27.711 -45.068 28.3076 -67.6834 TIMING: 208400 CPU: 632.746, 0.00311947/step Wall: 632.746, 0.00311947/step, 0.252677 hours remaining, 205.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 208400 715.4055 2062.5126 1994.1067 116.1100 -206079.7485 17569.8417 111.6048 0.0000 34540.0725 -148970.0947 301.6470 -183510.1673 -148868.0219 299.7295 19.2714 51.6044 556095.5208 -12.9321 -13.0996 PRESSURE: 208440 -165.729 -172.012 191.737 -197.099 104.897 -37.0556 96.7437 -9.4848 120.763 GPRESSURE: 208440 -164.412 -224.578 183.958 -103.505 199.262 19.1169 159.755 95.6517 106.296 PRESSAVG: 208440 -28.809 -69.4745 50.0433 -98.2214 -13.1456 34.7575 -30.6173 50.7579 -24.6572 GPRESSAVG: 208440 -31.743 -58.4594 51.169 -100.444 -10.4746 38.0607 -20.5906 59.1097 -25.21 TIMING: 208440 CPU: 632.862, 0.00291116/step Wall: 632.862, 0.00291116/step, 0.235772 hours remaining, 205.421875 MB of memory in use. ENERGY: 208440 736.4273 2122.9227 1992.0137 108.5641 -206329.8151 17875.0501 101.5795 0.0000 34368.6870 -149024.5707 300.1503 -183393.2577 -148932.6196 299.0090 19.9770 47.0486 556565.1166 -22.2040 -22.4759 PRESSURE: 208480 120.971 -60.6534 -130.65 -91.8556 -30.6066 -50.3111 -273.491 -20.374 90.2832 GPRESSURE: 208480 169.28 -123.038 -204.301 -93.6237 5.73547 -60.0846 -255.828 47.6962 85.5867 PRESSAVG: 208480 -26.692 -105.75 55.311 -129.206 41.5636 -27.8582 -75.8172 10.9883 49.7064 GPRESSAVG: 208480 -23.6214 -118.022 54.5608 -127.19 39.7758 -40.4086 -81.2954 13.797 47.8019 TIMING: 208480 CPU: 632.978, 0.00289013/step Wall: 632.978, 0.00289013/step, 0.234036 hours remaining, 205.421875 MB of memory in use. ENERGY: 208480 700.4149 2124.0530 1972.1732 112.5600 -205928.5906 17666.4065 112.1179 0.0000 34307.5188 -148933.3464 299.6161 -183240.8652 -148839.1361 299.0940 60.2157 86.8674 556573.4645 21.5260 21.3188 PRESSURE: 208520 -71.7592 -62.5816 -9.40145 -125.1 10.7734 3.22013 -110.447 -28.4858 -16.9595 GPRESSURE: 208520 11.5315 -83.763 33.6472 -186.307 16.7969 -47.678 -157.623 -36.1652 19.3618 PRESSAVG: 208520 -17.4359 -64.6101 -38.5647 -109.445 63.1985 -31.1619 -159.92 -28.8851 0.614501 GPRESSAVG: 208520 -13.4007 -49.7637 -42.9371 -113.073 55.5251 -34.4773 -152.279 -30.1542 3.74695 TIMING: 208520 CPU: 633.094, 0.00288737/step Wall: 633.094, 0.00288737/step, 0.233781 hours remaining, 205.421875 MB of memory in use. ENERGY: 208520 699.8456 2086.7820 2005.4979 119.2567 -205937.0577 17686.4678 118.0343 0.0000 34220.9812 -149000.1923 298.8603 -183221.1735 -148901.8378 299.3802 -25.9818 15.8967 557426.6774 15.4590 15.2904 PRESSURE: 208560 -259.875 153.887 -57.3146 107.128 -129.725 -119.73 -134.18 -253.115 -432.382 GPRESSURE: 208560 -213.707 163.806 -105.164 61.1546 -125.112 -213.813 -141.712 -271.168 -396.72 PRESSAVG: 208560 18.1844 80.8646 59.164 13.3395 8.04738 -92.3062 -35.681 -184.1 -171.974 GPRESSAVG: 208560 16.5703 70.5402 60.7506 24.2699 17.2179 -96.7548 -36.5806 -191.072 -180.996 TIMING: 208560 CPU: 633.21, 0.00290513/step Wall: 633.21, 0.00290514/step, 0.235187 hours remaining, 205.421875 MB of memory in use. ENERGY: 208560 753.5803 2089.1016 1985.2832 108.7401 -205499.5964 17428.6271 132.2814 0.0000 33946.2994 -149055.6834 296.4615 -183001.9828 -148956.2905 298.4243 -273.9941 -245.1797 558064.8629 -48.5807 -49.0692 PRESSURE: 208600 72.7154 105.976 -74.9881 75.6932 -148.77 -20.8226 -138.164 -179.233 -128.48 GPRESSURE: 208600 105.191 133.143 -63.6058 0.648101 -93.4384 7.25364 -126.868 -195.529 -108.846 PRESSAVG: 208600 44.6164 104.973 -67.346 71.8418 15.0872 74.7894 -121.933 -86.6352 59.1114 GPRESSAVG: 208600 39.7595 101.783 -76.2011 64.0106 10.4228 87.4701 -112.448 -81.4581 69.1397 TIMING: 208600 CPU: 633.326, 0.00291307/step Wall: 633.326, 0.00291308/step, 0.235797 hours remaining, 205.421875 MB of memory in use. ENERGY: 208600 720.6978 2090.2288 1972.7534 114.6911 -206205.7329 17773.8893 127.7705 0.0000 34301.7550 -149103.9469 299.5658 -183405.7019 -149008.4620 298.5334 -68.1781 -32.3644 557457.6537 39.6050 39.7740 PRESSURE: 208640 -166.047 -10.121 170.127 -13.1599 45.0892 28.3904 38.3826 -43.0328 122.25 GPRESSURE: 208640 -158.891 -10.7729 212.633 10.2064 43.5112 25.9575 28.6914 -63.2705 210.856 PRESSAVG: 208640 -21.6135 143.173 149.64 133.86 -25.0648 46.5647 44.0146 -68.18 -16.789 GPRESSAVG: 208640 -15.6264 142.304 156.758 131.816 -28.7262 30.5118 27.3533 -62.7131 -19.7404 TIMING: 208640 CPU: 633.442, 0.00290158/step Wall: 633.442, 0.00290158/step, 0.234834 hours remaining, 205.421875 MB of memory in use. ENERGY: 208640 711.4604 2089.7391 1977.5695 118.0152 -206261.3092 17803.8240 120.8214 0.0000 34339.9597 -149099.9199 299.8994 -183439.8796 -149000.6600 298.7726 0.4308 31.8256 556453.3644 -21.1557 -21.3643 PRESSURE: 208680 -171.113 69.6418 74.0949 98.6568 -8.52007 -12.8263 -4.11934 -28.4491 30.1261 GPRESSURE: 208680 -114.011 37.9538 37.1677 104.071 -5.09413 -10.0589 -30.1772 -37.5808 68.9583 PRESSAVG: 208680 -75.0014 15.5693 80.3157 17.0373 -28.1994 52.2062 -31.4725 7.39771 196.337 GPRESSAVG: 208680 -76.2253 17.605 84.9853 21.2936 -28.7236 67.773 -26.3796 -1.72166 196.41 TIMING: 208680 CPU: 633.557, 0.00287574/step Wall: 633.557, 0.00287573/step, 0.232711 hours remaining, 205.421875 MB of memory in use. ENERGY: 208680 735.6451 2118.4507 1993.8999 125.8813 -206209.6305 17726.8189 122.6099 0.0000 34338.6795 -149047.6453 299.8882 -183386.3248 -148950.6066 299.7896 -49.8356 -16.7155 556694.0021 31.0455 30.4870 PRESSURE: 208720 104.93 -108.251 -198.984 -109.27 -0.116782 136.701 -214.497 161.274 -42.4619 GPRESSURE: 208720 174.464 -124.498 -232.481 -212.489 -2.48949 136.525 -167.627 135.79 -7.47833 PRESSAVG: 208720 -21.4837 83.7509 12.3499 103.556 -147.024 -26.6941 -27.2975 -13.2693 104.861 GPRESSAVG: 208720 -23.9825 87.1014 8.7011 99.9424 -140.239 -19.3896 -29.7654 -10.5937 101.463 TIMING: 208720 CPU: 633.674, 0.00291332/step Wall: 633.674, 0.00291332/step, 0.23572 hours remaining, 205.421875 MB of memory in use. ENERGY: 208720 719.0768 2093.6018 2006.6738 109.4312 -205890.2898 17655.8439 116.4621 0.0000 34242.5408 -148946.6595 299.0486 -183189.2003 -148854.6780 299.7464 20.7836 54.8322 556308.6366 -21.2156 -20.9197 PRESSURE: 208760 -120.432 -32.2065 -378.121 -88.726 -31.1172 1.99933 -264.896 24.024 -65.9976 GPRESSURE: 208760 -65.0118 -15.9682 -352.663 -92.0283 -23.9426 22.6526 -285.101 -11.874 -21.3593 PRESSAVG: 208760 -4.25633 -28.509 -280.034 -48.4412 -48.4502 -48.0782 -231.886 -20.0045 13.8069 GPRESSAVG: 208760 -7.83025 -28.1504 -278.334 -50.6944 -47.8912 -63.1126 -230.59 -13.9335 16.5634 TIMING: 208760 CPU: 633.79, 0.0029127/step Wall: 633.79, 0.0029127/step, 0.235637 hours remaining, 205.421875 MB of memory in use. ENERGY: 208760 760.7524 2057.1727 2009.8480 118.9806 -205938.7579 17737.9153 116.3320 0.0000 34201.5950 -148936.1617 298.6910 -183137.7567 -148840.1641 299.5496 -72.5157 -36.7712 555958.9992 -12.9665 -13.0527 PRESSURE: 208800 -144.599 39.1521 -270.364 -9.14605 276.522 -156.903 -133.827 -157.225 81.3047 GPRESSURE: 208800 -89.3531 5.00529 -201.226 -38.2335 280.035 -179.727 -155.719 -133.775 139.381 PRESSAVG: 208800 -130.794 42.9705 -184.618 -20.6646 6.53417 -39.9869 -63.2508 -43.9909 113.421 GPRESSAVG: 208800 -123.825 45.0112 -180.733 -20.7951 1.86242 -27.2445 -55.7633 -51.6123 111.621 TIMING: 208800 CPU: 633.907, 0.00290857/step Wall: 633.907, 0.00290857/step, 0.235271 hours remaining, 205.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 208800 744.7432 2015.9095 1990.0323 120.7480 -206062.5923 17939.6217 114.3269 0.0000 34132.9945 -149004.2161 298.0919 -183137.2106 -148907.1559 298.6304 71.0760 110.0207 555313.0427 -3.6129 -3.4472 PRESSURE: 208840 38.5559 -45.1038 -73.6115 -107.208 23.9766 -75.6491 -6.96386 -116.309 -402.784 GPRESSURE: 208840 52.5972 23.2601 -166.162 -172.598 74.1181 -117.137 29.981 -106.532 -363.069 PRESSAVG: 208840 -9.10568 -22.5777 -230.446 -78.9086 57.7701 -146.96 -117.229 -142.522 -24.8659 GPRESSAVG: 208840 -15.2554 -26.2929 -235.936 -71.6586 62.4651 -145.669 -125.46 -140.654 -23.4362 TIMING: 208840 CPU: 634.024, 0.002926/step Wall: 634.024, 0.002926/step, 0.236648 hours remaining, 205.421875 MB of memory in use. ENERGY: 208840 743.7182 2090.2613 2001.4202 107.7131 -205908.7693 17524.7132 117.0255 0.0000 34330.1479 -148993.7698 299.8137 -183323.9178 -148897.0408 298.9228 -113.4172 -78.7844 555209.7548 7.9328 7.9245 PRESSURE: 208880 -215.169 -98.8396 181.851 -91.9981 -122.616 -90.1362 78.2328 -154.306 102.062 GPRESSURE: 208880 -136.074 -138.457 176.428 -90.0914 -103.912 -37.4508 110.838 -120.444 108.104 PRESSAVG: 208880 -20.0273 -76.6907 6.1102 -102.92 -69.8984 -63.0569 1.67631 -111.698 97.871 GPRESSAVG: 208880 -16.7162 -75.708 5.84512 -110.306 -70.5371 -66.5267 7.92437 -113.029 95.4864 TIMING: 208880 CPU: 634.141, 0.00293543/step Wall: 634.141, 0.00293543/step, 0.237378 hours remaining, 205.421875 MB of memory in use. ENERGY: 208880 752.6720 2107.3814 1992.7364 117.0332 -206108.7550 17738.0506 120.6737 0.0000 34266.4636 -149013.7440 299.2575 -183280.2077 -148915.5522 299.5548 -78.5743 -43.9606 554603.8075 2.6484 2.7444 PRESSURE: 208920 -317.08 -123.351 -64.1389 -101.536 -332.478 -163.579 -159.334 -249.308 -280.348 GPRESSURE: 208920 -234.806 -129.073 -9.68475 -95.5043 -308.865 -113.526 -154.193 -310.329 -284.202 PRESSAVG: 208920 -219.543 -90.2376 72.3769 -66.5333 136.342 -44.9853 -46.2408 -129.868 69.9733 GPRESSAVG: 208920 -216.885 -95.0365 75.2829 -61.93 131.748 -50.12 -54.7789 -131.128 72.0436 TIMING: 208920 CPU: 634.258, 0.00292032/step Wall: 634.258, 0.00292032/step, 0.236124 hours remaining, 205.421875 MB of memory in use. ENERGY: 208920 759.8940 2053.1258 1964.6036 116.1919 -205756.8963 17355.8938 127.6954 0.0000 34296.3785 -149083.1133 299.5188 -183379.4918 -148984.4896 299.0644 -309.9687 -275.9575 555697.2335 -4.4093 -4.3648 PRESSURE: 208960 -6.36173 -170.647 90.4577 -176.423 -298.969 46.3796 54.0097 74.5589 -223.494 GPRESSURE: 208960 -25.7063 -155.445 83.5897 -160.43 -200.745 27.9605 -13.8145 74.3433 -197.266 PRESSAVG: 208960 150.54 -95.9519 -12.8818 -94.3035 -44.0052 -44.1831 -76.3946 -66.3049 -89.1854 GPRESSAVG: 208960 150.953 -94.2428 -17.2242 -93.9885 -43.202 -46.7419 -72.4875 -57.9562 -89.5981 TIMING: 208960 CPU: 634.377, 0.00296404/step Wall: 634.377, 0.00296404/step, 0.239626 hours remaining, 205.421875 MB of memory in use. ENERGY: 208960 749.1388 2045.7637 2007.2179 106.9088 -205943.2761 17601.9403 121.5574 0.0000 34248.5405 -149062.2088 299.1010 -183310.7492 -148965.2854 299.5901 -176.2749 -141.2390 555054.3470 5.7831 6.0510 PRESSURE: 209000 -77.9199 -46.9325 -1.88782 -133.884 115.037 -32.0135 -0.346628 26.8927 -123.123 GPRESSURE: 209000 -21.8022 30.8226 30.6639 -289.427 100.575 -27.4074 6.55261 40.419 -51.7576 PRESSAVG: 209000 -41.4131 -37.2111 151.71 -77.4642 -63.362 8.2193 143.94 53.5836 42.0404 GPRESSAVG: 209000 -42.8653 -29.5384 156.014 -83.9702 -65.5237 12.5163 141.984 40.4484 45.0851 TIMING: 209000 CPU: 634.494, 0.0029467/step Wall: 634.494, 0.00294669/step, 0.238191 hours remaining, 205.421875 MB of memory in use. ENERGY: 209000 716.0770 2022.6376 2005.6582 117.9767 -205887.1326 17520.8453 119.4693 0.0000 34387.3730 -148997.0954 300.3135 -183384.4684 -148903.5839 299.1833 -28.6688 9.0050 554944.9646 -20.9116 -21.1013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 209000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 209000 WRITING COORDINATES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 209000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 209040 6.15447 -39.5336 134.257 -178.92 -262.8 -69.2225 135.199 9.92318 -228.074 GPRESSURE: 209040 23.218 -37.7325 149.775 -210.396 -256.548 38.8685 232.647 -32.8366 -163.155 PRESSAVG: 209040 46.1599 69.0606 44.9724 -47.4651 -59.7493 -0.836154 47.4874 67.8046 109.024 GPRESSAVG: 209040 45.6736 64.4219 49.6423 -45.0851 -54.1551 -4.18314 53.0326 76.1093 104.07 TIMING: 209040 CPU: 634.648, 0.00382648/step Wall: 634.648, 0.00382648/step, 0.309265 hours remaining, 205.421875 MB of memory in use. ENERGY: 209040 765.4882 2037.7752 2003.0357 120.4636 -205764.2474 17510.6242 116.6109 0.0000 34174.1678 -149036.0818 298.4515 -183210.2496 -148943.0633 299.4522 -161.5734 -132.1617 555574.2278 31.8116 31.8628 PRESSURE: 209080 166.803 169.224 -10.4705 35.4564 -224.677 -99.1394 38.5206 7.06121 160.67 GPRESSURE: 209080 181.255 130.622 -31.5873 33.6009 -130.672 -144.885 -36.6232 -55.091 145.898 PRESSAVG: 209080 108.924 117.032 46.5501 -22.8662 -143.149 -87.0749 63.5263 0.613933 39.3708 GPRESSAVG: 209080 111.381 116.175 41.381 -19.4833 -148.11 -88.1623 59.5287 5.24304 42.5281 TIMING: 209080 CPU: 634.764, 0.00290465/step Wall: 634.764, 0.00290465/step, 0.234728 hours remaining, 205.421875 MB of memory in use. ENERGY: 209080 723.0665 2048.5768 1989.2260 128.1958 -205999.5421 17633.1549 119.6404 0.0000 34309.5550 -149048.1266 299.6339 -183357.6817 -148950.7539 299.2508 34.2652 65.4933 555067.8302 1.7153 1.9331 PRESSURE: 209120 75.5937 113.49 -52.3821 -29.0833 71.5795 -70.7048 -75.3267 -90.1002 258.297 GPRESSURE: 209120 112.219 116.565 -96.893 -29.0204 122.524 -42.5782 -34.4394 -74.4226 257.958 PRESSAVG: 209120 111.055 169.839 12.2721 24.665 -47.2277 -122.725 39.6021 -71.9008 -24.8038 GPRESSAVG: 209120 107.475 168.644 13.5064 14.5801 -39.3566 -119.68 44.8116 -70.8383 -29.4082 TIMING: 209120 CPU: 634.88, 0.00290041/step Wall: 634.88, 0.00290041/step, 0.234353 hours remaining, 205.421875 MB of memory in use. ENERGY: 209120 729.1411 2073.6812 2017.2319 112.8082 -206068.6958 17927.7178 120.1473 0.0000 34047.0270 -149040.9413 297.3412 -183087.9683 -148947.9688 299.3412 135.1568 164.2337 555198.6290 13.0079 12.9033 PRESSURE: 209160 11.3184 34.0875 -53.9513 -87.928 -132.791 -14.9856 -75.2952 -5.76364 75.1565 GPRESSURE: 209160 51.3909 29.5285 50.2046 -65.0311 -170.27 -90.981 -136.153 -9.64168 170.869 PRESSAVG: 209160 2.29986 57.155 28.2282 -81.3886 -18.745 -41.9469 -7.98303 -47.297 21.9576 GPRESSAVG: 209160 3.86401 56.6433 28.5581 -74.3187 -27.4545 -34.8834 -10.3036 -54.1262 28.4191 TIMING: 209160 CPU: 634.997, 0.00291948/step Wall: 634.997, 0.00291949/step, 0.235862 hours remaining, 205.421875 MB of memory in use. ENERGY: 209160 744.7886 2062.8891 1963.9622 121.7009 -206409.0922 17878.0084 111.1904 0.0000 34461.8396 -149064.7132 300.9638 -183526.5527 -148974.3788 299.3247 -15.4389 17.3302 555091.6137 1.8375 1.6095 PRESSURE: 209200 45.778 93.7431 -95.7816 20.1836 38.8432 22.1936 -125.199 3.75746 -115.573 GPRESSURE: 209200 50.2908 138.011 -82.3109 -39.0258 39.3405 -66.7529 -183.272 23.101 -9.7405 PRESSAVG: 209200 -34.4723 14.4387 -49.8503 -78.1303 25.2531 -47.9236 -75.7848 -44.283 68.7515 GPRESSAVG: 209200 -34.046 11.2937 -59.5323 -80.0372 28.0267 -59.3266 -73.2658 -43.2343 65.2646 TIMING: 209200 CPU: 635.114, 0.00292829/step Wall: 635.114, 0.00292829/step, 0.236541 hours remaining, 205.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 209200 740.3639 2062.2787 1992.6123 106.1517 -205905.3367 17766.7507 104.5754 0.0000 34092.1008 -149040.5033 297.7348 -183132.6041 -148949.3169 298.9832 -10.3173 26.6303 555515.8827 19.8441 19.7484 PRESSURE: 209240 -320.299 74.3184 111.817 55.9776 -121.754 -213.054 125.129 -214.521 -285.802 GPRESSURE: 209240 -235.887 129.428 49.7048 74.5301 -93.9947 -191.605 101.976 -141.043 -288.039 PRESSAVG: 209240 -66.4591 78.8313 -29.2622 30.6831 -44.4515 5.66221 -25.2168 5.96935 54.2639 GPRESSAVG: 209240 -64.1247 84.5693 -20.1764 37.5609 -48.0445 13.3663 -26.7465 4.31454 54.9706 TIMING: 209240 CPU: 635.23, 0.00291454/step Wall: 635.23, 0.00291454/step, 0.235398 hours remaining, 205.421875 MB of memory in use. ENERGY: 209240 749.2910 2042.0091 1979.1288 119.3575 -205375.0673 17313.4076 101.6997 0.0000 34052.3848 -149017.7888 297.3879 -183070.1736 -148923.3860 298.7749 -242.6182 -205.9737 556200.7920 -18.8822 -19.0662 PRESSURE: 209280 82.8644 -75.3457 41.7007 -60.6331 264.484 -64.4301 93.7554 -62.9752 -1.23992 GPRESSURE: 209280 103.722 -40.9419 17.4633 -162.458 322.219 -108.16 117.505 30.1133 24.2385 PRESSAVG: 209280 -53.6519 -42.1313 62.7365 -42.9788 92.5661 -1.07346 92.9509 -22.1756 -41.006 GPRESSAVG: 209280 -57.3142 -46.4035 63.3833 -44.782 101.71 -12.5565 86.286 -17.6209 -46.1932 TIMING: 209280 CPU: 635.349, 0.00297816/step Wall: 635.349, 0.00297816/step, 0.240503 hours remaining, 205.421875 MB of memory in use. ENERGY: 209280 720.4749 2106.8136 1995.0688 111.6288 -206227.7673 17870.0742 115.9750 0.0000 34264.5178 -149043.2142 299.2406 -183307.7321 -148943.6400 299.3439 115.3696 150.0596 555418.9292 -0.6973 -0.5990 PRESSURE: 209320 -136.55 -184.639 -6.00159 -136.848 219.271 -2.88456 -25.9316 75.7976 112.551 GPRESSURE: 209320 -47.2668 -173.391 -57.2357 -83.6634 210.111 -61.2712 -49.0609 134.382 136.278 PRESSAVG: 209320 -48.2197 -109.449 17.2875 -79.853 122.889 81.9239 25.1642 144.443 33.22 GPRESSAVG: 209320 -50.6538 -103.644 17.2063 -86.8499 117.685 88.31 24.6471 134.544 40.6568 TIMING: 209320 CPU: 635.467, 0.00293071/step Wall: 635.467, 0.00293071/step, 0.236638 hours remaining, 205.421875 MB of memory in use. ENERGY: 209320 758.9109 2084.2409 1969.4340 112.2878 -206523.8300 18038.1188 112.8817 0.0000 34433.2586 -149014.6972 300.7142 -183447.9558 -148924.2635 299.8434 65.0907 99.7072 554964.1101 35.9630 35.8960 PRESSURE: 209360 -17.3038 -218.219 52.9128 -191.365 -177.527 165.445 5.20728 172.84 -156.295 GPRESSURE: 209360 38.3671 -187.022 63.122 -180.976 -160.046 147.553 15.574 172.078 -139.844 PRESSAVG: 209360 -85.0382 -84.5145 67.3339 -48.1033 16.6383 35.3924 37.7588 79.6065 39.89 GPRESSAVG: 209360 -86.1982 -80.8612 67.4702 -46.781 23.3784 37.4772 39.9338 86.074 35.2254 TIMING: 209360 CPU: 635.584, 0.00292612/step Wall: 635.584, 0.00292612/step, 0.236236 hours remaining, 205.421875 MB of memory in use. ENERGY: 209360 716.1091 2123.9290 1991.9378 112.2881 -206143.3565 17702.1555 122.1977 0.0000 34326.8197 -149047.9197 299.7847 -183374.7394 -148948.0048 300.0991 -117.0420 -87.1744 555964.4833 -9.5033 -9.1981 PRESSURE: 209400 -94.3188 -272.269 146.874 -207.95 -135.791 115.721 159.811 102.387 -140.747 GPRESSURE: 209400 -71.2064 -202.505 231.32 -185.049 -147.816 47.3587 123.289 133.997 -53.2897 PRESSAVG: 209400 23.5522 -35.8793 -9.64992 18.5738 -20.8156 100.624 -17.893 91.9793 -19.8943 GPRESSAVG: 209400 29.0826 -37.9249 -20.8629 18.8464 -25.3761 100.747 -15.3533 94.7825 -20.8954 TIMING: 209400 CPU: 635.698, 0.00286123/step Wall: 635.698, 0.00286123/step, 0.230965 hours remaining, 205.421875 MB of memory in use. ENERGY: 209400 784.7504 2050.6392 1996.3280 123.0531 -206343.6528 17989.0255 129.5326 0.0000 34176.4666 -149093.8574 298.4716 -183270.3240 -148997.6173 299.1817 -123.6189 -90.7708 556741.7008 -5.7192 -5.7296 PRESSURE: 209440 146.075 -170.674 -37.3962 -99.5806 242.972 210.199 48.9661 219.81 -59.4834 GPRESSURE: 209440 158.74 -193.28 37.6969 -56.3195 307.64 192.855 19.0585 200.088 -23.8662 PRESSAVG: 209440 92.4099 -146.596 38.613 -75.2427 -50.1111 60.5539 93.283 59.2074 -18.2694 GPRESSAVG: 209440 88.6305 -146.358 49.1078 -71.887 -56.0016 62.3397 83.5633 58.197 -7.85626 TIMING: 209440 CPU: 635.813, 0.00286185/step Wall: 635.813, 0.00286185/step, 0.230983 hours remaining, 205.421875 MB of memory in use. ENERGY: 209440 755.0810 2052.4047 1978.8723 117.1161 -206626.7006 18194.0073 119.0330 0.0000 34346.4093 -149063.7770 299.9557 -183410.1863 -148960.6364 298.7851 109.8547 147.5047 556299.8518 8.0098 8.2576 PRESSURE: 209480 -87.9251 -153.598 -74.572 -91.632 34.5781 61.1563 22.5392 42.0488 -39.8664 GPRESSURE: 209480 -39.7126 -184.531 -67.8288 16.9885 17.0517 29.1607 -26.6976 50.8322 28.6893 PRESSAVG: 209480 6.8851 -220.503 -78.3192 -159.784 83.8626 227.379 14.0324 224.587 -42.0918 GPRESSAVG: 209480 6.30482 -230.776 -75.5885 -153.599 92.4374 228.461 16.9087 218.592 -51.4012 TIMING: 209480 CPU: 635.927, 0.0028653/step Wall: 635.927, 0.0028653/step, 0.231229 hours remaining, 205.421875 MB of memory in use. ENERGY: 209480 735.0208 2091.1183 1995.8596 112.3843 -206279.1588 17814.2185 113.9775 0.0000 34329.7561 -149086.8237 299.8103 -183416.5798 -148991.5248 299.1532 -31.0711 2.0095 556213.6395 16.2186 15.7803 PRESSURE: 209520 19.0085 -13.9292 -132.044 54.4683 3.22757 153.929 -81.61 74.5186 -82.9283 GPRESSURE: 209520 56.1255 -39.053 -100.369 99.777 53.735 127.584 -23.1858 139.729 -52.6943 PRESSAVG: 209520 -85.5185 -99.0724 -135.894 -29.6286 -34.7885 163.945 -52.5468 113.143 145.031 GPRESSAVG: 209520 -84.974 -98.1835 -138.194 -33.7849 -39.068 171.603 -46.7476 109.191 149.401 TIMING: 209520 CPU: 636.044, 0.00291262/step Wall: 636.044, 0.00291261/step, 0.235016 hours remaining, 205.421875 MB of memory in use. ENERGY: 209520 737.1711 2035.2229 1994.2050 116.6770 -206001.1780 17685.0951 107.8316 0.0000 34301.0773 -149023.8980 299.5598 -183324.9753 -148914.0404 298.9136 -20.2307 19.0554 556996.7476 8.2415 8.4529 PRESSURE: 209560 100.429 87.2243 -123.155 124.929 363.378 50.4369 -107.832 12.0571 237.846 GPRESSURE: 209560 99.7292 150.509 -142.161 99.8155 400.688 106.77 -36.9278 143.848 300.95 PRESSAVG: 209560 -61.3991 -80.1201 -71.8364 -30.008 148.989 186.834 -36.3823 120.99 -74.679 GPRESSAVG: 209560 -61.2043 -67.7397 -78.7149 -26.2048 150.057 167.883 -27.3156 133.47 -75.763 TIMING: 209560 CPU: 636.16, 0.00291451/step Wall: 636.16, 0.00291452/step, 0.235137 hours remaining, 205.421875 MB of memory in use. ENERGY: 209560 742.7296 2071.4651 1984.0206 114.7971 -206134.1530 18002.9564 111.2209 0.0000 34049.1777 -149057.7856 297.3599 -183106.9632 -148958.1043 297.2993 233.8843 267.1227 556359.8620 4.3035 4.3633 PRESSURE: 209600 -21.005 -23.454 -0.0730809 16.9764 -188.929 -84.3441 36.8374 -106.818 -141.575 GPRESSURE: 209600 27.9432 10.7692 -68.1111 40.4575 -123.447 -30.5909 60.695 -189.379 -162.7 PRESSAVG: 209600 -67.2462 -22.8105 -61.6997 27.6632 185.682 55.674 -45.5652 34.5291 -14.7023 GPRESSAVG: 209600 -64.5105 -28.7566 -54.1172 33.0776 182.265 58.32 -54.9581 31.9021 -15.9474 TIMING: 209600 CPU: 636.278, 0.0029528/step Wall: 636.278, 0.0029528/step, 0.238193 hours remaining, 205.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 209600 803.5730 2054.1114 2004.0544 122.5060 -206306.0068 17821.1380 120.4829 0.0000 34373.1991 -149006.9420 300.1897 -183380.1411 -148912.4053 298.8419 -117.1696 -86.0681 557191.8132 34.5780 33.9356 PRESSURE: 209640 114.717 36.3571 5.51506 45.5635 -143.616 -144.519 -21.1222 -122.707 -87.6489 GPRESSURE: 209640 104.219 -1.90359 19.5526 47.671 -48.8679 -140.211 51.0979 -79.0474 -68.7031 PRESSAVG: 209640 18.7435 37.4981 -24.7697 53.8365 12.8866 -134.552 -10.7487 -119.502 44.1515 GPRESSAVG: 209640 17.4062 36.1359 -27.2979 42.9072 12.6946 -125.309 -15.6739 -125.339 45.8456 TIMING: 209640 CPU: 636.395, 0.00291764/step Wall: 636.395, 0.00291764/step, 0.235324 hours remaining, 205.421875 MB of memory in use. ENERGY: 209640 739.4184 2071.6579 2010.6825 116.3583 -206245.9321 17866.4395 117.2303 0.0000 34257.7764 -149066.3688 299.1817 -183324.1453 -148976.2069 299.6435 -38.8492 -4.4508 557645.1291 25.2606 25.3155 PRESSURE: 209680 56.9118 14.0802 6.69301 44.0254 -100.272 43.4548 -3.28767 119.884 116.118 GPRESSURE: 209680 106.822 40.8999 -95.1479 -58.2039 -56.9706 56.1702 -16.5256 78.7161 121.231 PRESSAVG: 209680 139.83 -45.6094 62.93 -29.4364 -128.19 -85.0817 35.091 -39.7469 -40.4456 GPRESSAVG: 209680 140.501 -47.1102 65.2671 -30.3571 -124.554 -86.46 37.9382 -39.0077 -46.1612 TIMING: 209680 CPU: 636.513, 0.00294439/step Wall: 636.513, 0.00294439/step, 0.237449 hours remaining, 205.421875 MB of memory in use. ENERGY: 209680 740.1931 2060.9095 1980.3482 109.9081 -206204.2001 17833.0016 115.2439 0.0000 34216.0380 -149148.5577 298.8172 -183364.5957 -149049.4523 299.0045 24.2525 57.0275 557486.2729 -9.6018 -10.0716 PRESSURE: 209720 24.9322 186.372 -136.517 280.948 -79.6564 -71.7657 -90.4721 6.2498 66.7946 GPRESSURE: 209720 24.3452 113.095 -175.922 323.133 -31.5959 -72.7929 -71.2491 25.9757 118.144 PRESSAVG: 209720 82.0748 32.2926 -87.5908 88.829 -34.5443 -9.57935 -70.0867 75.0861 67.9598 GPRESSAVG: 209720 82.565 36.9145 -82.8785 92.2469 -36.3671 -12.7725 -73.7996 69.3003 68.7154 TIMING: 209720 CPU: 636.629, 0.00290674/step Wall: 636.629, 0.00290674/step, 0.23438 hours remaining, 205.421875 MB of memory in use. ENERGY: 209720 745.8125 2115.5875 1982.1879 116.9098 -206078.4910 17862.7054 127.1657 0.0000 34083.8924 -149044.2298 297.6631 -183128.1222 -148952.5592 298.7774 4.0235 36.9646 557095.5337 38.4968 38.3045 PRESSURE: 209760 -55.836 -122.145 -68.2702 -20.2841 386.535 55.2556 -61.5626 20.7822 62.272 GPRESSURE: 209760 61.8807 -125.755 -54.0487 3.98804 400.18 84.0318 -79.9117 -15.2029 41.9542 PRESSAVG: 209760 -116.09 -19.7058 -120.866 89.1579 141.329 -27.6841 -88.0155 -16.3064 -11.6201 GPRESSAVG: 209760 -118.156 -16.3765 -131.252 89.4849 142.047 -20.5576 -80.9824 -14.1729 -8.84457 TIMING: 209760 CPU: 636.745, 0.00290037/step Wall: 636.745, 0.00290037/step, 0.233835 hours remaining, 205.421875 MB of memory in use. ENERGY: 209760 700.4983 2092.4516 1998.1645 115.0441 -206436.6778 18099.6493 118.4712 0.0000 34224.5054 -149087.8934 298.8911 -183312.3989 -148997.5299 298.4445 130.9903 168.0050 556454.0235 4.5396 5.0154 PRESSURE: 209800 305.396 -3.70586 195.057 45.4781 -52.8489 42.1054 83.4378 -50.6112 184.003 GPRESSURE: 209800 290.411 43.8105 282.579 31.327 -17.9861 19.8928 37.4669 -76.9448 263.357 PRESSAVG: 209800 211.291 -66.8079 76.7536 9.4874 9.15651 17.112 31.0077 -42.4748 -52.9859 GPRESSAVG: 209800 203.153 -72.4132 83.5468 5.4814 8.04709 9.67702 29.8166 -40.8505 -46.1967 TIMING: 209800 CPU: 636.861, 0.00288499/step Wall: 636.861, 0.00288499/step, 0.232562 hours remaining, 205.421875 MB of memory in use. ENERGY: 209800 705.3671 2077.4637 1963.5551 107.3912 -206575.7326 18098.4656 102.0062 0.0000 34383.1130 -149138.3707 300.2763 -183521.4837 -149043.3146 299.4375 145.5168 178.5940 556544.5213 55.8206 55.0011 PRESSURE: 209840 223.989 157.332 -75.1515 143.582 0.86204 136.661 -173.392 99.2219 -81.2838 GPRESSURE: 209840 306.573 168.427 -73.9619 162.659 -2.70671 102.197 -205.113 152.683 -74.393 PRESSAVG: 209840 193.758 -11.0347 110.36 -7.01773 -131.265 98.5944 -8.84582 37.9716 -71.4445 GPRESSAVG: 209840 197.678 -17.6163 108.952 -3.85821 -131.778 101.4 -14.4978 34.7407 -75.3138 TIMING: 209840 CPU: 636.976, 0.0028891/step Wall: 636.976, 0.0028891/step, 0.232861 hours remaining, 205.421875 MB of memory in use. ENERGY: 209840 736.1522 2073.6540 1972.1522 118.3121 -206494.0094 18010.2624 115.2464 0.0000 34388.9933 -149079.2368 300.3276 -183468.2301 -148983.1189 299.2607 47.8559 76.4910 556938.2106 -2.9839 -3.1379 PRESSURE: 209880 70.224 -168.823 146.863 -195.88 -31.1759 181.971 154.762 177.266 -102.858 GPRESSURE: 209880 117.15 -194.526 216.024 -189.825 -26.9997 153.22 63.1929 81.7245 -60.7235 PRESSAVG: 209880 32.6699 9.90387 52.6611 -8.92944 17.5006 116.657 6.59026 86.8577 35.8346 GPRESSAVG: 209880 42.2283 12.6965 56.1952 -8.46781 19.0137 104.513 12.6316 95.478 25.656 TIMING: 209880 CPU: 637.092, 0.00290819/step Wall: 637.092, 0.00290819/step, 0.234368 hours remaining, 205.421875 MB of memory in use. ENERGY: 209880 727.0345 2095.4587 1998.5957 126.2000 -206138.1581 17904.3465 109.3895 0.0000 34069.6293 -149107.5039 297.5385 -183177.1333 -149010.0614 299.2517 -21.2701 9.8090 557052.4120 28.6683 28.9660 PRESSURE: 209920 59.4111 17.0401 -26.983 19.6538 -41.2122 -34.1356 68.4982 -12.819 222.059 GPRESSURE: 209920 162.336 -17.7869 -123.886 2.68343 -35.78 -94.7293 90.0225 -1.52307 225.107 PRESSAVG: 209920 -68.3185 -17.2315 14.7351 -33.9361 46.943 64.8913 72.5611 63.2949 -44.181 GPRESSAVG: 209920 -67.4047 1.80384 14.8345 -44.1066 42.7019 72.4919 58.3385 59.0448 -39.4712 TIMING: 209920 CPU: 637.208, 0.00288504/step Wall: 637.208, 0.00288504/step, 0.23247 hours remaining, 205.421875 MB of memory in use. ENERGY: 209920 743.5402 2071.1768 1968.9243 124.2410 -206325.0388 17900.7917 114.8643 0.0000 34398.8934 -149002.6070 300.4141 -183401.5004 -148907.2714 299.6564 80.0861 117.2212 556500.0584 -21.8522 -21.3914 PRESSURE: 209960 149.326 138.702 -119.779 166.736 203.069 -55.4679 -12.9286 -39.3046 -79.4421 GPRESSURE: 209960 160.263 200.072 -154.906 74.397 207.811 -51.5188 -3.62731 -4.6458 15.3284 PRESSAVG: 209960 14.0307 -61.11 -56.2276 -43.4413 59.4549 -12.2577 54.7742 10.0716 6.55658 GPRESSAVG: 209960 8.91461 -74.0695 -57.3698 -26.2533 61.8315 -5.57196 59.1758 4.35004 8.13742 TIMING: 209960 CPU: 637.322, 0.00286479/step Wall: 637.322, 0.00286479/step, 0.230806 hours remaining, 205.421875 MB of memory in use. ENERGY: 209960 720.7679 2056.1068 1973.5543 121.3457 -206317.1032 17909.3058 115.5470 0.0000 34501.2926 -148919.1831 301.3084 -183420.4757 -148823.1201 300.5218 90.9844 127.8006 556454.6159 26.6807 26.2945 PRESSURE: 210000 130.978 -104.728 188.137 -71.2062 36.8388 85.6686 306.097 136.403 -203.711 GPRESSURE: 210000 151.862 -109.779 127.823 -67.4193 55.87 50.9194 314.704 198.496 -139.891 PRESSAVG: 210000 -9.35462 -18.1267 2.18553 18.0813 111.925 27.3206 112.584 53.5484 -91.242 GPRESSAVG: 210000 -11.8062 -10.4302 -2.73571 11.5107 112.696 26.962 113.788 65.3743 -90.1106 TIMING: 210000 CPU: 637.44, 0.00293938/step Wall: 637.44, 0.00293938/step, 0.236783 hours remaining, 205.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210000 725.1653 2059.6080 1977.1082 116.9592 -206055.6958 17856.4630 120.6632 0.0000 34274.6692 -148925.0596 299.3292 -183199.7289 -148829.3608 299.3170 -11.9646 22.6138 557258.7152 3.7762 3.5932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 210040 -91.0353 -68.8919 -75.7906 -2.58286 -15.5149 -190.575 57.4304 -99.7234 -211.568 GPRESSURE: 210040 -13.0285 9.95315 -59.3969 -11.3489 -53.806 -198.699 53.3546 -146.959 -147.01 PRESSAVG: 210040 212.076 -48.8413 -52.2368 0.636219 -13.6833 -95.0576 77.1474 -10.5601 -194.758 GPRESSAVG: 210040 209.582 -52.3757 -41.0836 1.47531 -13.6877 -88.1694 84.4504 -27.2099 -192.678 TIMING: 210040 CPU: 637.656, 0.00540573/step Wall: 637.656, 0.00540574/step, 0.435402 hours remaining, 205.421875 MB of memory in use. ENERGY: 210040 720.0773 2112.0616 1988.4872 112.5803 -206262.0360 17892.2904 128.8708 0.0000 34376.1599 -148931.5085 300.2156 -183307.6684 -148831.4808 298.4026 -106.0394 -71.2814 556851.9916 1.2115 1.0722 PRESSURE: 210080 -126.154 51.2958 -32.6793 143.053 -110.448 -104.935 -20.4371 15.4999 -50.4727 GPRESSURE: 210080 -60.2681 117.3 -113.72 83.3942 -134.912 -127.776 15.387 32.6029 6.38165 PRESSAVG: 210080 0.406853 -19.4881 -52.564 54.0245 16.1811 -42.9859 6.71355 59.1871 15.9361 GPRESSAVG: 210080 5.30993 -20.9347 -59.8125 51.441 16.7742 -52.7205 3.11361 64.4852 9.89341 TIMING: 210080 CPU: 637.772, 0.00289752/step Wall: 637.772, 0.00289752/step, 0.233347 hours remaining, 205.421875 MB of memory in use. ENERGY: 210080 725.8933 2091.2048 1999.5616 124.6792 -206159.7095 17719.0480 120.2419 0.0000 34474.1696 -148904.9112 301.0715 -183379.0808 -148806.5617 300.1716 -95.6917 -62.9329 556436.1567 10.8414 10.6592 PRESSURE: 210120 123.787 38.7176 -68.764 77.5873 23.8197 -39.9939 -125.382 68.903 46.7129 GPRESSURE: 210120 140.103 -31.1254 -86.7341 124.85 83.7613 -51.9288 -71.8067 68.1826 57.2182 PRESSAVG: 210120 26.7458 56.6674 9.11718 128.261 -40.9681 -149.029 0.324556 -33.4043 6.03837 GPRESSAVG: 210120 26.2484 55.1138 11.2564 124.19 -38.171 -152.608 2.72829 -23.712 3.75803 TIMING: 210120 CPU: 637.888, 0.00289344/step Wall: 637.888, 0.00289344/step, 0.232986 hours remaining, 205.421875 MB of memory in use. ENERGY: 210120 737.8329 2111.0997 1988.6984 118.0990 -206192.3822 18016.9281 118.8803 0.0000 34193.6620 -148907.1816 298.6218 -183100.8436 -148811.2577 299.4289 64.7731 93.6941 556939.6620 -2.7280 -2.7215 PRESSURE: 210160 -40.6125 133.724 184.779 62.0218 -171.002 -262.254 99.9742 -131.356 -207.487 GPRESSURE: 210160 37.563 117.405 100.035 139.595 -172.337 -299.5 115.265 -125.949 -196.821 PRESSAVG: 210160 16.8259 -20.2783 96.5881 -44.0561 15.1758 -201.122 4.51858 -81.2116 5.23973 GPRESSAVG: 210160 20.8704 -25.9209 90.6052 -40.2431 11.3444 -207.65 2.12599 -86.4526 5.7149 TIMING: 210160 CPU: 638.004, 0.00289195/step Wall: 638.004, 0.00289195/step, 0.232834 hours remaining, 205.421875 MB of memory in use. ENERGY: 210160 734.7321 2102.6693 1958.0140 98.8771 -205793.7626 17746.7369 110.3797 0.0000 34232.1836 -148810.1699 298.9582 -183042.3534 -148710.5356 299.6541 -139.7005 -110.5319 557716.5495 12.4138 12.6432 PRESSURE: 210200 78.8684 -32.3497 -82.8284 -116.587 60.4771 33.8967 -94.4898 81.6707 272.066 GPRESSURE: 210200 149.779 -19.0987 -1.09614 -27.8199 73.3688 66.1528 -161.29 70.9424 272.896 PRESSAVG: 210200 68.9493 26.5352 7.6289 -39.1279 -103.323 -91.0242 -25.7568 3.44016 -39.6347 GPRESSAVG: 210200 63.8448 24.3837 3.55242 -35.5125 -101.528 -85.7922 -18.9931 2.21195 -36.8029 TIMING: 210200 CPU: 638.12, 0.00290114/step Wall: 638.12, 0.00290114/step, 0.233542 hours remaining, 205.421875 MB of memory in use. ENERGY: 210200 736.4219 2057.4242 1970.6704 124.7369 -206358.9637 18122.0249 117.5914 0.0000 34373.4743 -148856.6197 300.1921 -183230.0940 -148762.3961 299.6780 137.1371 165.3478 556433.5597 -24.6695 -24.8288 PRESSURE: 210240 -22.1619 53.1621 -59.1659 -39.8068 -60.9587 20.7381 -51.9385 -107.516 102.248 GPRESSURE: 210240 55.5605 88.8083 -24.8017 18.0604 -59.9916 27.1579 -81.9845 -115.155 112.803 PRESSAVG: 210240 88.3939 80.2831 12.7129 -18.9465 -9.9549 9.14382 2.31193 -30.8715 -25.02 GPRESSAVG: 210240 89.7967 70.3432 20.5296 -8.61363 -10.803 14.0173 -9.77381 -31.0292 -25.5358 TIMING: 210240 CPU: 638.236, 0.00290471/step Wall: 638.236, 0.00290471/step, 0.233797 hours remaining, 205.488281 MB of memory in use. ENERGY: 210240 736.7499 2053.4582 1991.1442 111.2162 -206077.4014 17826.6399 128.6679 0.0000 34309.8002 -148919.7248 299.6360 -183229.5250 -148816.3052 299.7064 6.3759 36.1240 556349.5203 17.8064 17.8193 PRESSURE: 210280 -19.2794 79.9021 10.6468 73.6073 54.0512 221.725 115.959 29.226 166.553 GPRESSURE: 210280 34.6149 31.0045 10.1669 9.2389 65.8858 220.916 86.9303 -40.045 191.188 PRESSAVG: 210280 87.3318 39.1927 -117.891 -13.0435 -107.362 60.8913 -53.9679 -117.842 -7.32898 GPRESSAVG: 210280 89.6564 51.9522 -108.109 -22.2316 -109.914 49.6012 -52.7912 -118.796 -7.52351 TIMING: 210280 CPU: 638.352, 0.00291135/step Wall: 638.352, 0.00291135/step, 0.234299 hours remaining, 205.488281 MB of memory in use. ENERGY: 210280 748.5307 2085.0976 1951.0229 104.5866 -205790.4772 17745.1593 109.1679 0.0000 34125.3657 -148921.5464 298.0253 -183046.9121 -148830.2133 299.2946 67.1082 97.2294 556093.1733 -9.1197 -9.2603 PRESSURE: 210320 -12.6126 -74.609 -295.227 -26.8068 134.971 146.954 -97.5309 -2.79079 171.086 GPRESSURE: 210320 56.6171 -78.808 -311.1 -37.2863 138.969 239.202 -150.586 -7.36113 198.134 PRESSAVG: 210320 106.442 -84.6152 -43.7691 -51.9878 20.2894 145.147 118.636 -25.1897 43.8354 GPRESSAVG: 210320 101.191 -78.0516 -70.5701 -68.8669 22.5395 159.288 124.432 -25.399 46.8229 TIMING: 210320 CPU: 638.469, 0.00292636/step Wall: 638.469, 0.00292636/step, 0.235475 hours remaining, 205.488281 MB of memory in use. ENERGY: 210320 721.9782 2100.5544 1962.4785 100.3631 -206171.6240 17939.6333 115.3784 0.0000 34318.1158 -148913.1223 299.7086 -183231.2381 -148811.8207 299.5278 97.8148 131.2401 556670.8333 56.8556 56.8511 PRESSURE: 210360 -176.037 -122.776 -100.374 -76.1482 14.053 293.515 85.7914 232.097 -179.652 GPRESSURE: 210360 -131.287 -41.2354 -145.654 -123.008 26.7344 276.83 53.1505 266.172 -136.395 PRESSAVG: 210360 -78.4249 -101.883 -83.1307 -48.7559 28.4032 62.6982 106.717 -47.7774 9.03305 GPRESSAVG: 210360 -77.8474 -105.594 -66.4829 -37.6149 26.1439 55.1306 102.946 -42.5946 9.75604 TIMING: 210360 CPU: 638.585, 0.00289506/step Wall: 638.585, 0.00289506/step, 0.232924 hours remaining, 205.488281 MB of memory in use. ENERGY: 210360 716.1064 2052.7544 2006.1747 113.3168 -205929.0412 17708.6766 126.0598 0.0000 34302.7381 -148903.2145 299.5743 -183205.9526 -148806.0170 299.7610 -113.8786 -80.3159 557037.1732 -13.6629 -13.9825 PRESSURE: 210400 -34.1774 -23.2323 -2.58346 -12.7473 189.511 104.266 113.423 122.302 -261.07 GPRESSURE: 210400 6.4369 41.8017 -62.2804 -75.0217 220.831 90.611 133.472 180.949 -232.033 PRESSAVG: 210400 48.9635 -117.49 -38.7606 -94.6478 131.042 169.684 120.403 151.224 -106.28 GPRESSAVG: 210400 48.7056 -109.833 -37.3807 -104.681 134.092 175.356 119.134 153.197 -108.994 TIMING: 210400 CPU: 638.701, 0.00289251/step Wall: 638.701, 0.00289251/step, 0.232686 hours remaining, 205.488281 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: 210400 772.7950 2044.0527 1988.4210 111.8539 -206177.6215 17916.6854 124.2303 0.0000 34277.3568 -148942.2264 299.3527 -183219.5831 -148846.7339 298.9556 -35.2454 -1.5886 556384.6739 24.5749 24.6010 PRESSURE: 210440 205.461 -122.798 76.7885 -92.192 57.8559 76.2733 113.931 45.1087 79.2355 GPRESSURE: 210440 185.088 -84.5558 101.174 -101.444 88.1949 70.7452 102.182 30.8844 152.543 PRESSAVG: 210440 58.1416 -82.3174 -43.4228 -70.5805 -41.2649 136.59 34.8712 114.285 -130.373 GPRESSAVG: 210440 51.8256 -93.7112 -44.4576 -53.8487 -38.8796 128.865 44.0685 111.426 -126.875 TIMING: 210440 CPU: 638.816, 0.00289309/step Wall: 638.816, 0.00289308/step, 0.2327 hours remaining, 205.488281 MB of memory in use. ENERGY: 210440 685.1019 2077.8374 1965.9056 112.6947 -206102.0227 17959.8991 117.1248 0.0000 34186.9190 -148996.5401 298.5629 -183183.4591 -148902.2387 298.4998 114.1841 141.9420 556137.0169 -37.8320 -37.9765 PRESSURE: 210480 14.1031 -94.2624 31.7616 -54.2422 258.196 40.1242 -32.2164 48.465 166.783 GPRESSURE: 210480 63.1849 -161.738 112.228 -22.0187 287.676 54.5129 -132.733 40.9461 179.479 PRESSAVG: 210480 -30.3924 -62.6048 32.0352 -24.5262 114.844 57.4634 11.4425 48.4605 61.9931 GPRESSAVG: 210480 -22.0572 -62.4446 21.82 -25.6859 113.438 66.9583 11.555 51.1308 55.7727 TIMING: 210480 CPU: 638.934, 0.00292739/step Wall: 638.934, 0.00292739/step, 0.235427 hours remaining, 205.488281 MB of memory in use. ENERGY: 210480 741.4846 2057.4698 1981.4947 121.3717 -206257.0696 18043.3488 108.9230 0.0000 34313.1004 -148889.8767 299.6648 -183202.9771 -148793.2036 299.2782 146.3609 176.7801 555569.0502 48.8149 49.0512 PRESSURE: 210520 223.518 -11.8843 280.18 31.5308 -106.082 -76.241 205.41 -69.283 -307.664 GPRESSURE: 210520 178.761 -44.602 281.56 26.8909 10.0282 -82.1628 158.54 -25.7119 -278.446 PRESSAVG: 210520 48.9279 -39.67 11.6768 5.75019 48.3821 54.9931 -52.0267 66.6383 -93.2301 GPRESSAVG: 210520 45.1917 -41.407 12.4554 3.42224 40.2348 44.7874 -48.0562 66.8937 -82.3171 TIMING: 210520 CPU: 639.049, 0.00288688/step Wall: 639.049, 0.00288688/step, 0.232137 hours remaining, 205.488281 MB of memory in use. ENERGY: 210520 710.8483 2091.8520 1960.9101 98.5896 -205765.6671 17565.0847 105.4599 0.0000 34430.9626 -148801.9598 300.6942 -183232.9224 -148708.5277 299.7172 -63.4092 -29.8855 556624.4778 1.3600 1.0365 PRESSURE: 210560 -148.203 120.581 100.515 108.038 -129.545 -12.5405 5.08729 20.7576 -97.4704 GPRESSURE: 210560 -125.837 94.7318 41.244 51.3026 -99.2228 -24.8817 52.3967 18.0269 -38.0397 PRESSAVG: 210560 128.726 23.4012 146.22 30.5201 -90.1076 35.2721 50.4872 39.4585 -129.67 GPRESSAVG: 210560 131.685 31.7757 150.986 25.1708 -83.7544 40.5457 48.862 25.9399 -137.825 TIMING: 210560 CPU: 639.165, 0.002889/step Wall: 639.165, 0.002889/step, 0.232275 hours remaining, 205.488281 MB of memory in use. ENERGY: 210560 745.3292 1998.6560 1990.6917 100.1045 -205713.0059 17594.9259 111.2767 0.0000 34324.0988 -148847.9231 299.7609 -183172.0219 -148757.2940 299.7128 -125.0727 -87.6997 558093.0416 -30.3506 -29.9649 PRESSURE: 210600 -457.922 -160.625 95.7982 -185.17 -494.513 132.616 2.2767 116.34 -527.629 GPRESSURE: 210600 -395.681 -173.298 168.183 -178.166 -459.185 78.7486 -87.4758 99.2911 -519.221 PRESSAVG: 210600 46.3383 -1.48301 63.6406 -19.4134 -138.624 -12.0118 -24.943 10.4805 90.0594 GPRESSAVG: 210600 43.426 7.84825 70.6821 -26.4028 -139.458 -11.927 -31.8487 18.3495 93.6138 TIMING: 210600 CPU: 639.281, 0.00290843/step Wall: 639.281, 0.00290843/step, 0.233805 hours remaining, 205.488281 MB of memory in use. ENERGY: 210600 787.3437 2055.3064 2009.9366 128.0034 -205779.0371 17282.4660 115.4812 0.0000 34462.4907 -148938.0092 300.9695 -183400.4998 -148837.6052 299.4007 -493.3548 -458.0292 558495.6291 -0.7420 -0.8061 PRESSURE: 210640 214.378 134.279 152.106 34.39 -77.5789 -94.9519 30.7954 -175.698 -279.276 GPRESSURE: 210640 224.51 193.178 98.4345 -5.99718 -34.2323 -158.511 11.0105 -214.452 -234.853 PRESSAVG: 210640 10.4103 46.7733 128.975 -11.2761 -7.93029 -29.5952 20.3177 -87.9605 -89.6485 GPRESSAVG: 210640 19.6698 37.4887 112.342 -4.90285 -13.3928 -21.7176 31.3345 -100.538 -93.5301 TIMING: 210640 CPU: 639.396, 0.0028734/step Wall: 639.396, 0.0028734/step, 0.230957 hours remaining, 205.488281 MB of memory in use. ENERGY: 210640 719.5334 2064.9241 2016.0060 119.0083 -206209.0688 17851.3782 119.3737 0.0000 34351.1249 -148967.7200 299.9969 -183318.8449 -148864.9238 299.6847 -47.4920 -14.8585 558548.1332 -29.0562 -29.0843 PRESSURE: 210680 -72.0866 40.4997 -3.90121 -79.866 32.2048 18.0265 -93.2742 -19.24 -167.2 GPRESSURE: 210680 -25.1166 114.483 -24.003 -72.5029 53.7513 26.1696 -83.9712 -71.1767 -151.029 PRESSAVG: 210680 88.9398 34.7399 56.8745 -95.587 114.486 -35.2826 -61.5891 -98.995 -125.48 GPRESSAVG: 210680 80.9241 33.7141 65.2572 -96.4778 119.952 -46.1173 -74.8426 -81.6315 -124.639 TIMING: 210680 CPU: 639.512, 0.00291411/step Wall: 639.512, 0.00291411/step, 0.234198 hours remaining, 205.488281 MB of memory in use. ENERGY: 210680 712.1506 2022.8948 1989.0043 123.6879 -206176.5217 17972.0509 115.8419 0.0000 34313.5989 -148927.2923 299.6692 -183240.8912 -148825.0518 299.4953 -69.0273 -40.7982 558787.2886 25.9821 25.4124 PRESSURE: 210720 33.7477 108.822 65.8486 -2.65648 66.5321 -11.6112 55.4458 7.80208 -171.429 GPRESSURE: 210720 85.9765 61.6212 44.8194 51.9708 114.878 -75.8186 39.5091 60.5972 -165.26 PRESSAVG: 210720 -14.5121 56.0318 45.5411 -54.1988 173.311 54.7914 6.51424 49.6628 -222.646 GPRESSAVG: 210720 -17.7112 44.8554 43.1555 -33.8018 177.946 56.3797 3.94799 45.3427 -222.624 TIMING: 210720 CPU: 639.629, 0.00291953/step Wall: 639.629, 0.00291953/step, 0.2346 hours remaining, 205.488281 MB of memory in use. ENERGY: 210720 714.6691 2094.5350 1972.5393 120.2078 -205934.4520 17944.2350 110.3964 0.0000 34025.3317 -148952.5377 297.1517 -182977.8694 -148853.9572 298.3021 -23.7165 11.8648 558175.8917 -21.2822 -20.7965 PRESSURE: 210760 -112.251 -62.1529 86.2649 -178.694 55.1034 -237.853 69.2013 -168.453 -349.378 GPRESSURE: 210760 -81.8942 -125.767 37.0661 -108.286 66.0647 -132.524 96.982 -190.626 -285.369 PRESSAVG: 210760 -3.90582 31.7765 13.2223 -86.4919 125.476 -31.1315 -1.4223 13.1483 -44.054 GPRESSAVG: 210760 -2.85152 41.4225 13.5588 -98.6809 127.791 -38.847 0.364575 19.2464 -46.8115 TIMING: 210760 CPU: 639.745, 0.00289749/step Wall: 639.745, 0.00289749/step, 0.232797 hours remaining, 205.488281 MB of memory in use. ENERGY: 210760 703.0618 2102.2123 1991.9027 120.7534 -206217.9612 17758.9253 113.6467 0.0000 34383.7951 -149043.6639 300.2822 -183427.4589 -148958.2220 299.3501 -135.5086 -100.3996 557660.4342 25.8388 26.0426 PRESSURE: 210800 -173.559 60.6777 -71.0496 -41.104 -355.735 -93.1307 -68.1215 -74.4235 -152.761 GPRESSURE: 210800 -115.777 33.5298 -113.794 -56.1637 -292.64 -85.8243 -87.9161 -84.8156 -163.774 PRESSAVG: 210800 -14.3103 60.2848 51.5408 -42.1541 50.3039 -111.419 62.4039 -60.7866 -34.7077 GPRESSAVG: 210800 -9.49858 53.3968 52.9328 -37.7156 45.2489 -116.964 57.418 -61.8481 -33.9065 TIMING: 210800 CPU: 639.86, 0.00287854/step Wall: 639.86, 0.00287854/step, 0.231243 hours remaining, 205.488281 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: 210800 715.2803 2055.5076 2005.1331 121.9470 -205545.8063 17504.7155 119.4067 0.0000 34036.7110 -148987.1052 297.2511 -183023.8162 -148893.0320 299.1415 -227.3517 -190.7305 557742.1804 0.4287 0.6146 PRESSURE: 210840 -72.9865 -145.801 23.3056 -202.536 -235.159 135.987 -26.7846 70.2745 95.417 GPRESSURE: 210840 -44.8725 -185.969 -0.841005 -198.179 -229.295 184.122 45.3369 91.3882 166.22 PRESSAVG: 210840 -84.6535 0.703879 -6.03375 -87.036 -6.41202 7.50869 -33.8209 -7.88644 33.1675 GPRESSAVG: 210840 -86.6508 12.0956 -9.08606 -97.6486 -9.85218 22.9221 -19.3968 -13.6726 38.6569 TIMING: 210840 CPU: 639.976, 0.00289527/step Wall: 639.976, 0.00289527/step, 0.232555 hours remaining, 205.488281 MB of memory in use. ENERGY: 210840 739.2651 2060.8686 1995.5048 106.5366 -206042.5071 17919.4675 113.0755 0.0000 34126.8516 -148980.9374 298.0383 -183107.7890 -148878.6544 299.0721 -70.9093 -35.9824 557829.9996 -19.2993 -19.2820 PRESSURE: 210880 36.6377 106.961 150.884 74.8567 -19.3518 20.8785 123.045 -73.6477 114.81 GPRESSURE: 210880 73.2306 112.669 117.171 110.516 37.1635 19.168 78.7418 -97.2139 116.308 PRESSAVG: 210880 107.109 40.7 114.313 -7.69174 -116.152 114.667 75.4606 36.3298 -1.30165 GPRESSAVG: 210880 110.725 28.9997 105.65 4.68795 -115.911 111.612 70.0153 44.3107 -6.23845 TIMING: 210880 CPU: 640.092, 0.00289361/step Wall: 640.092, 0.00289361/step, 0.232389 hours remaining, 205.488281 MB of memory in use. ENERGY: 210880 680.8624 2016.8914 1991.4998 120.0337 -206249.9154 17889.8206 110.6669 0.0000 34419.4582 -149020.6823 300.5937 -183440.1405 -148928.4170 299.6361 44.0322 75.5675 558002.2700 -3.4481 -3.8081 PRESSURE: 210920 -295.142 30.4758 -211.999 13.4926 -236.456 -33.5414 -203.328 -98.6884 -243.358 GPRESSURE: 210920 -266.88 46.1186 -239.496 -1.69702 -166.319 -10.0992 -132.713 -166.478 -232.243 PRESSAVG: 210920 41.4566 100.64 -109.297 72.7537 -22.8294 153.296 -123.704 66.013 -52.2726 GPRESSAVG: 210920 38.2427 109.437 -91.2002 61.5733 -20.5967 152.288 -127.19 64.6379 -50.2187 TIMING: 210920 CPU: 640.209, 0.00292323/step Wall: 640.209, 0.00292323/step, 0.234735 hours remaining, 205.488281 MB of memory in use. ENERGY: 210920 733.1718 2027.3635 1989.9176 98.9936 -206119.5244 17694.8568 113.7221 0.0000 34457.6639 -149003.8351 300.9273 -183461.4989 -148902.1445 299.7659 -258.3187 -221.8141 558519.5739 -11.2151 -10.8576 PRESSURE: 210960 -87.5365 41.5858 -54.6507 44.4903 266.084 -38.6029 29.7915 -52.1651 47.7998 GPRESSURE: 210960 -9.08247 52.3104 -60.7719 18.1007 282.071 -10.306 20.2471 -99.5603 53.2856 PRESSAVG: 210960 -104.578 12.6994 -116.667 11.9547 142.713 35.1077 -64.4638 -18.9221 -47.6499 GPRESSAVG: 210960 -98.9265 9.91537 -134.205 10.0576 141.317 39.291 -59.9396 -31.1566 -52.7512 TIMING: 210960 CPU: 640.325, 0.00291302/step Wall: 640.325, 0.00291302/step, 0.233883 hours remaining, 205.488281 MB of memory in use. ENERGY: 210960 677.3083 2041.3939 2001.7926 107.5948 -205865.9866 17756.0587 108.0975 0.0000 34221.3848 -148952.3560 298.8639 -183173.7408 -148848.8166 299.2029 75.4492 108.7580 557954.3564 -3.1717 -3.4535 PRESSURE: 211000 174.158 215.505 66.9437 222.181 76.4624 -54.773 96.7403 16.048 69.5281 GPRESSURE: 211000 170.399 269.304 65.3258 208.422 112.631 -61.9389 41.1896 -22.4245 136.654 PRESSAVG: 211000 -2.57151 71.2388 -97.9768 73.7886 2.22212 -22.7328 -37.8456 11.5422 58.0251 GPRESSAVG: 211000 -9.19893 70.4981 -96.5937 78.9588 3.52603 -25.6849 -34.6988 15.6451 62.506 TIMING: 211000 CPU: 640.441, 0.00290522/step Wall: 640.441, 0.00290522/step, 0.233224 hours remaining, 205.488281 MB of memory in use. ENERGY: 211000 697.5256 2069.9824 1972.8955 107.6350 -206235.2971 18099.6078 121.0230 0.0000 34214.4426 -148952.1852 298.8032 -183166.6278 -148854.4678 299.1524 106.7162 139.8945 558153.1150 19.2252 18.9444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 211000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 211000 WRITING COORDINATES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 211000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211040 -138.41 -64.095 -85.863 -38.0666 58.4804 -246.022 -113.168 -52.9393 121.946 GPRESSURE: 211040 -141.633 -46.0633 -98.9618 -91.6576 74.4022 -221.473 -141.334 -65.1202 197.922 PRESSAVG: 211040 -8.56341 23.79 43.6839 37.7154 2.1839 -154.124 36.1703 -26.0057 73.9063 GPRESSAVG: 211040 -3.9493 26.8897 53.7922 43.4723 -3.41139 -154.547 33.8596 -32.8985 73.7045 TIMING: 211040 CPU: 640.577, 0.0033977/step Wall: 640.577, 0.0033977/step, 0.272722 hours remaining, 205.488281 MB of memory in use. ENERGY: 211040 713.5986 2072.0677 1988.1286 128.0620 -205949.0421 17870.3921 126.0865 0.0000 34145.0789 -148905.6277 298.1975 -183050.7066 -148811.9746 298.3309 14.0053 43.5638 558294.2380 22.5089 22.1146 PRESSURE: 211080 -201.532 7.05116 -23.1435 48.0075 151.809 -107.019 -32.9445 148.543 -69.1611 GPRESSURE: 211080 -191.615 -18.7381 -53.8463 90.0046 148.572 -82.0374 -34.9442 190.922 14.8185 PRESSAVG: 211080 -90.7251 -1.11783 -63.0271 33.0857 -74.4782 -216.968 -89.4398 25.8501 110.112 GPRESSAVG: 211080 -93.8767 -12.5013 -65.6268 24.981 -68.4561 -204.679 -88.3121 29.4477 106.851 TIMING: 211080 CPU: 640.693, 0.00288319/step Wall: 640.693, 0.00288319/step, 0.231392 hours remaining, 205.488281 MB of memory in use. ENERGY: 211080 714.2912 2059.2772 1963.5341 109.7330 -205663.6527 17483.4420 114.1313 0.0000 34358.1279 -148861.1161 300.0581 -183219.2441 -148762.1903 300.0113 -39.6281 -9.4083 558070.1439 -18.3639 -18.4939 PRESSURE: 211120 49.548 55.7035 38.2079 68.0647 -179.413 -173.27 69.7998 29.0552 106.413 GPRESSURE: 211120 60.0512 -45.8327 45.7252 92.0142 -195.896 -258.113 28.8261 20.6822 204.487 PRESSAVG: 211120 -118.548 -53.3621 36.2323 -11.2511 18.9473 -105.976 59.1138 129.707 63.3011 GPRESSAVG: 211120 -112.962 -52.9171 37.0024 -0.918439 12.8711 -123.169 60.2437 138.501 64.2414 TIMING: 211120 CPU: 640.81, 0.00292282/step Wall: 640.81, 0.00292282/step, 0.23454 hours remaining, 205.488281 MB of memory in use. ENERGY: 211120 721.9227 2012.4812 1978.3235 126.1457 -206050.6762 17698.4623 105.6014 0.0000 34500.7399 -148906.9993 301.3035 -183407.7392 -148809.2015 301.1630 -7.8174 22.8806 557529.2665 -12.0999 -11.9500 PRESSURE: 211160 41.6167 90.7501 -157.262 8.78987 135.145 -96.8942 -125.982 52.827 -173.616 GPRESSURE: 211160 48.717 2.32229 -145.527 -7.41912 208.948 -34.9284 -143.351 -3.53589 -158.181 PRESSAVG: 211160 51.8669 1.98117 -86.5495 -41.5049 -106.358 -144.268 -54.8628 23.9823 -37.4881 GPRESSAVG: 211160 48.9924 -3.28086 -85.7309 -47.9138 -104.086 -137.537 -56.7669 21.9422 -35.6094 TIMING: 211160 CPU: 640.925, 0.00289548/step Wall: 640.925, 0.00289548/step, 0.232314 hours remaining, 205.488281 MB of memory in use. ENERGY: 211160 708.2048 2080.0873 1969.1486 114.6747 -205810.9108 17543.3117 108.8325 0.0000 34304.5681 -148982.0831 299.5903 -183286.6513 -148881.0820 299.6564 1.0485 33.1611 556877.1921 -30.6596 -30.2342 PRESSURE: 211200 134.468 265.318 -44.1007 161.108 -277.308 231.479 -22.3642 299.716 -85.8132 GPRESSURE: 211200 149.046 255.603 -28.797 137.626 -263.327 226.827 -54.6893 230.429 -18.5753 PRESSAVG: 211200 205.141 144.529 -61.9142 35.4933 -56.9728 19.704 -31.7368 127.575 -4.56387 GPRESSAVG: 211200 204.995 148.607 -62.0235 37.6947 -59.9349 14.8806 -47.9838 127.953 -1.72483 TIMING: 211200 CPU: 641.041, 0.00287787/step Wall: 641.041, 0.00287787/step, 0.230869 hours remaining, 205.488281 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: 211200 737.7095 2035.3582 1982.5281 100.5049 -205890.4736 17626.8452 122.2471 0.0000 34335.6407 -148949.6399 299.8617 -183285.2806 -148856.7167 298.9837 -76.2176 -44.2855 555819.2621 47.8679 47.7783 PRESSURE: 211240 -71.59 -114.557 -54.717 -184.133 -70.4024 82.5277 -89.5922 139.475 -109.939 GPRESSURE: 211240 -28.8945 -133.77 38.2417 -94.9715 -79.1811 42.7677 -24.932 174.716 -49.8389 PRESSAVG: 211240 -131.881 89.8907 -46.7751 0.225752 -16.7463 122.783 -53.4762 182.45 77.8658 GPRESSAVG: 211240 -132.51 97.2714 -49.3952 -2.17938 -17.2338 119.507 -40.1423 180.44 78.6927 TIMING: 211240 CPU: 641.157, 0.00290621/step Wall: 641.157, 0.00290621/step, 0.23311 hours remaining, 205.488281 MB of memory in use. ENERGY: 211240 745.1371 2039.0311 1988.1650 112.7218 -205909.7921 17730.8912 111.2864 0.0000 34166.2788 -149016.2807 298.3826 -183182.5596 -148920.3388 299.1274 -83.9770 -52.6381 556042.6934 -23.5870 -23.6837 PRESSURE: 211280 196.574 -37.1216 -52.043 -19.1429 99.6509 -19.3137 -111.317 17.9125 263.823 GPRESSURE: 211280 213.845 -69.693 -42.5606 -7.08278 117.483 107.032 -91.2475 -0.240883 329.649 PRESSAVG: 211280 22.8818 -42.081 35.3319 -70.994 -41.0601 -24.4464 -28.0934 9.55819 -13.4802 GPRESSAVG: 211280 23.6865 -43.4245 39.6033 -67.2349 -30.6677 -23.0918 -26.3017 7.06181 -23.0418 TIMING: 211280 CPU: 641.273, 0.00290518/step Wall: 641.273, 0.00290518/step, 0.232995 hours remaining, 205.488281 MB of memory in use. ENERGY: 211280 692.8342 2070.0528 1990.4072 107.2847 -206575.3268 18181.0047 118.8756 0.0000 34463.7599 -148951.1078 300.9806 -183414.8677 -148856.9115 300.0986 186.6827 220.3256 555773.8684 -10.5528 -10.0077 PRESSURE: 211320 229.394 -286.273 -28.1437 -191.788 -43.5518 -57.1384 -65.0567 30.9897 21.9825 GPRESSURE: 211320 262.661 -222.953 -45.711 -129.829 -4.10068 -89.1184 14.7152 88.1662 36.547 PRESSAVG: 211320 175.423 -7.80631 -20.3122 54.0711 -64.9146 0.416263 -58.4355 80.9953 -14.6508 GPRESSAVG: 211320 174.263 -5.87421 -27.2658 48.8032 -70.8974 2.04149 -54.0229 88.017 -7.12547 TIMING: 211320 CPU: 641.389, 0.00289626/step Wall: 641.389, 0.00289626/step, 0.232248 hours remaining, 205.488281 MB of memory in use. ENERGY: 211320 758.1951 2102.5573 1965.1422 118.9471 -206193.0409 17835.4771 124.9071 0.0000 34286.8203 -149000.9948 299.4353 -183287.8151 -148908.4216 300.1335 69.2749 98.3693 555771.4841 31.9526 32.0801 PRESSURE: 211360 70.3389 -211.221 4.23937 -147.448 -141.872 -220.594 -93.236 -132.887 -69.1138 GPRESSURE: 211360 83.1156 -252.292 31.8508 -123.719 -86.916 -206.93 -120.523 -122.817 -28.3863 PRESSAVG: 211360 126.313 -94.7501 85.6511 -7.17264 61.8924 -78.0948 23.706 1.2371 -119.685 GPRESSAVG: 211360 133.396 -85.6475 99.1822 -5.80814 63.0475 -84.5286 12.7596 -0.554797 -127.045 TIMING: 211360 CPU: 641.505, 0.00291545/step Wall: 641.505, 0.00291545/step, 0.233754 hours remaining, 205.488281 MB of memory in use. ENERGY: 211360 733.6239 2026.5713 1956.8697 111.1547 -205964.5654 17701.4517 115.5691 0.0000 34388.1241 -148931.2010 300.3200 -183319.3251 -148834.7733 299.5756 -46.8822 -10.7289 556176.6323 22.8403 23.1329 PRESSURE: 211400 49.8671 51.5908 -20.3246 60.7749 -339.6 -74.4478 -97.7741 43.6836 -64.9075 GPRESSURE: 211400 65.8935 70.4748 -0.249975 59.5556 -323.867 -58.0269 -120.818 59.4215 -4.86506 PRESSAVG: 211400 90.5116 -71.8244 154.026 -36.7172 -56.8666 -46.0023 56.3174 54.7319 -105.204 GPRESSAVG: 211400 86.1971 -76.6972 146.122 -38.5808 -55.1228 -38.6831 63.9486 59.1624 -102.749 TIMING: 211400 CPU: 641.622, 0.00291337/step Wall: 641.622, 0.00291337/step, 0.233555 hours remaining, 205.488281 MB of memory in use. ENERGY: 211400 703.4975 2078.9300 1970.5621 111.8102 -205534.8577 17431.4250 113.1923 0.0000 34187.2669 -148938.1737 298.5659 -183125.4406 -148841.6797 299.4507 -118.2134 -87.6129 557116.7717 -23.8531 -23.8916 PRESSURE: 211440 -417.151 35.3239 -147.803 -42.4534 -304.963 -81.6369 -192.051 17.1581 -301.765 GPRESSURE: 211440 -407.102 52.0146 -207.635 -50.5701 -195.778 -166.805 -208.877 59.404 -305.261 PRESSAVG: 211440 -73.9281 77.6508 6.55598 41.0516 -54.146 -97.1169 -50.1019 2.78124 1.69491 GPRESSAVG: 211440 -75.334 68.6695 12.7227 43.1365 -52.7925 -105.398 -66.2565 -4.16989 2.01416 TIMING: 211440 CPU: 641.738, 0.00290505/step Wall: 641.738, 0.00290505/step, 0.232856 hours remaining, 205.488281 MB of memory in use. ENERGY: 211440 769.7168 2014.2006 1984.2686 103.7398 -205787.6615 17468.4834 119.0553 0.0000 34446.9987 -148881.1981 300.8342 -183328.1969 -148794.3235 300.6592 -341.2931 -302.7137 557438.1291 -42.1264 -42.0374 PRESSURE: 211480 -166.943 -28.2933 -43.5426 -110.214 -59.3707 -288.833 -84.2311 -225.988 -277.078 GPRESSURE: 211480 -107.298 -30.8399 3.82277 -160.998 -39.5818 -232.882 -135.677 -269.555 -257.701 PRESSAVG: 211480 45.8791 -102.26 -12.4276 -193.989 106.712 -144.504 -62.0332 -48.1554 9.66646 GPRESSAVG: 211480 41.4124 -100.667 -8.60845 -199.038 110.505 -136.61 -62.3301 -46.6752 9.4359 TIMING: 211480 CPU: 641.855, 0.00290946/step Wall: 641.855, 0.00290946/step, 0.233177 hours remaining, 205.488281 MB of memory in use. ENERGY: 211480 706.9651 2082.6032 1990.4610 110.0063 -205967.0315 17683.8679 114.5504 0.0000 34457.0466 -148821.5310 300.9220 -183278.5776 -148720.0089 300.4476 -167.7973 -134.8604 557337.8491 54.0858 53.7843 PRESSURE: 211520 -57.5132 122.654 123.358 73.2474 -302.263 11.9556 88.8289 25.0206 -253.702 GPRESSURE: 211520 -46.0121 72.8905 101.619 125.615 -285.391 -40.2955 53.9888 -9.90625 -184.142 PRESSAVG: 211520 61.0102 -5.98138 -2.55093 -77.6746 35.9939 -68.0561 -22.3489 -31.0061 -145.823 GPRESSAVG: 211520 63.2642 -2.81055 -21.5783 -73.1694 30.4348 -75.0486 -6.64304 -28.8042 -142.035 TIMING: 211520 CPU: 641.971, 0.00291842/step Wall: 641.971, 0.00291842/step, 0.233863 hours remaining, 205.488281 MB of memory in use. ENERGY: 211520 741.9283 2048.2891 1964.9539 110.6274 -205740.5173 17633.6121 113.5537 0.0000 34276.9792 -148850.5736 299.3494 -183127.5528 -148754.9513 300.7149 -204.4927 -171.8484 557893.2250 -16.2729 -16.1119 PRESSURE: 211560 98.8775 -166.063 36.3395 -95.648 -144.364 -32.6262 -11.0868 -119.657 -262.201 GPRESSURE: 211560 81.7144 -232.119 82.89 -66.1049 -104.266 -9.21035 34.2189 -95.6978 -172.627 PRESSAVG: 211560 128.203 -12.6394 104.919 9.41494 -60.957 -60.2616 53.0321 -95.0172 -153.1 GPRESSAVG: 211560 130.441 -2.39384 107.198 6.22419 -65.4978 -47.3128 46.7304 -93.5741 -150.604 TIMING: 211560 CPU: 642.087, 0.00290141/step Wall: 642.087, 0.00290141/step, 0.232467 hours remaining, 205.488281 MB of memory in use. ENERGY: 211560 723.2997 2013.9900 1972.9576 106.5500 -205954.5692 17666.0524 113.8555 0.0000 34519.7245 -148838.1395 301.4693 -183357.8640 -148747.6285 299.9830 -102.5623 -65.0595 557454.7245 -28.6182 -28.5536 PRESSURE: 211600 -68.3593 -107.605 -16.3905 -20.1626 -192.997 5.54425 23.427 -145.186 25.4515 GPRESSURE: 211600 -86.7749 -150.488 -11.5289 -5.27457 -143.264 30.6977 14.9186 -204.573 88.3749 PRESSAVG: 211600 106.578 -119.766 7.86707 -27.9691 -53.0255 -30.2085 -3.48779 -159.018 99.0847 GPRESSAVG: 211600 111.71 -124.249 10.6388 -29.7201 -51.4921 -31.0154 -6.91641 -162.313 91.636 TIMING: 211600 CPU: 642.204, 0.00291687/step Wall: 642.204, 0.00291687/step, 0.233674 hours remaining, 205.488281 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: 211600 727.0411 2034.4865 1976.7117 125.3392 -205635.2456 17611.7291 118.4766 0.0000 34257.7837 -148783.6777 299.1817 -183041.4613 -148688.6318 299.3744 -78.6348 -47.2212 558551.8563 50.8790 50.6178 PRESSURE: 211640 53.6765 25.3114 -295.17 68.5904 48.9214 48.6935 -216.492 -25.9294 -106.383 GPRESSURE: 211640 76.6096 -5.65836 -273.675 124.916 57.8493 42.1038 -162.271 -4.35033 -40.9441 PRESSAVG: 211640 -6.17285 -149.058 -87.6525 -83.109 -87.6749 6.93464 -21.762 -100.373 -26.8453 GPRESSAVG: 211640 -17.8648 -155.882 -80.7707 -72.4874 -80.3966 1.59311 -20.8209 -97.5699 -21.0391 TIMING: 211640 CPU: 642.321, 0.00291258/step Wall: 642.321, 0.00291258/step, 0.233298 hours remaining, 205.488281 MB of memory in use. ENERGY: 211640 750.8212 2005.4524 1962.5616 102.3916 -205860.2553 17825.4372 113.3874 0.0000 34397.9815 -148702.2224 300.4061 -183100.2039 -148603.1516 300.1447 -1.2617 31.1716 558889.8576 -40.2310 -39.7668 PRESSURE: 211680 103.607 -76.2942 -78.0421 -51.0168 -160.73 -126.779 67.7892 -95.7177 16.5816 GPRESSURE: 211680 104.833 -55.1453 -152.483 -18.0392 -141.27 -51.343 92.8418 -128.338 71.8258 PRESSAVG: 211680 20.2851 -30.398 -52.6695 -1.86153 -30.6963 49.5961 69.639 23.2453 -0.95054 GPRESSAVG: 211680 25.2948 -28.0526 -54.6042 -10.6301 -27.9171 47.6538 70.0571 31.3728 -9.84865 TIMING: 211680 CPU: 642.439, 0.00294795/step Wall: 642.439, 0.00294795/step, 0.236098 hours remaining, 205.488281 MB of memory in use. ENERGY: 211680 719.0997 1994.5466 1976.1566 109.4001 -205847.6005 17903.2930 117.4799 0.0000 34341.4729 -148686.1517 299.9126 -183027.6246 -148598.0054 301.0672 -13.5140 11.7961 559199.9625 -3.7873 -4.1570 PRESSURE: 211720 75.1556 -122.85 -52.2558 -85.1716 -123.001 -0.486213 77.4285 67.5775 -164.092 GPRESSURE: 211720 111.944 -101.678 -94.4744 -85.7288 -110.372 -14.0445 153.235 7.83005 -117.105 PRESSAVG: 211720 120.988 -53.9017 -81.9411 -31.8098 -136.855 -75.5034 63.8983 -21.1627 17.0645 GPRESSAVG: 211720 120.838 -57.9491 -84.2108 -28.838 -139.404 -81.2637 70.9357 -36.1999 21.0353 TIMING: 211720 CPU: 642.555, 0.00290862/step Wall: 642.555, 0.00290862/step, 0.232916 hours remaining, 205.488281 MB of memory in use. ENERGY: 211720 726.0874 1995.2313 1998.7722 119.8551 -205871.9366 17937.8810 120.2523 0.0000 34237.9697 -148735.8876 299.0087 -182973.8573 -148638.3591 300.0091 -70.6458 -38.5110 559276.0970 0.3992 0.8232 PRESSURE: 211760 29.3994 163.426 -42.5422 218.595 -33.3685 80.7492 -24.9404 98.9071 -118.916 GPRESSURE: 211760 131.134 132.412 -54.0417 145.501 -44.1518 58.4758 -80.2771 57.5141 -112.574 PRESSAVG: 211760 43.9738 99.4888 -184.008 156.533 -30.8635 -19.4295 -106.611 27.6469 -93.9043 GPRESSAVG: 211760 43.3515 95.5401 -185.542 151.83 -41.1976 -10.6871 -106.556 28.209 -84.8487 TIMING: 211760 CPU: 642.671, 0.00291344/step Wall: 642.671, 0.00291344/step, 0.23327 hours remaining, 205.488281 MB of memory in use. ENERGY: 211760 705.2726 2011.5241 1973.0516 125.7732 -205685.4876 17756.0533 112.8544 0.0000 34342.2596 -148658.6987 299.9195 -183000.9584 -148563.4272 299.9309 -40.9617 -8.5307 559108.7577 -26.9313 -27.5649 PRESSURE: 211800 61.5103 -50.7302 -73.4211 -26.9605 122.08 -40.0888 -128.282 70.9644 158.687 GPRESSURE: 211800 49.1675 1.52226 -160.251 -79.5781 183.441 62.1542 -8.8465 -9.12096 200.529 PRESSAVG: 211800 -70.404 -108.337 -43.2315 -67.0164 30.0045 67.2815 -77.7663 133.655 66.5181 GPRESSAVG: 211800 -66.3116 -93.6719 -40.82 -61.9483 30.083 72.2357 -76.8959 133.789 61.5062 TIMING: 211800 CPU: 642.788, 0.00291097/step Wall: 642.788, 0.00291097/step, 0.23304 hours remaining, 205.488281 MB of memory in use. ENERGY: 211800 682.0513 2027.7139 1960.7539 117.3569 -205803.3254 18038.2481 113.5937 0.0000 34252.6947 -148610.9127 299.1373 -182863.6075 -148509.0097 298.9618 114.0926 144.3791 558710.4808 8.7062 8.4259 PRESSURE: 211840 -26.6856 156.696 77.4352 187.83 -64.3686 13.4498 -4.95595 85.796 -6.80042 GPRESSURE: 211840 58.8511 159.419 -18.9768 156.894 -52.0336 52.5902 50.7324 82.7747 -0.652371 PRESSAVG: 211840 -91.1474 87.7061 35.178 105.568 -34.4086 21.347 -36.1547 105.192 62.4515 GPRESSAVG: 211840 -96.0007 78.5553 36.5264 100.867 -30.7293 20.946 -44.301 109.941 64.5485 TIMING: 211840 CPU: 642.903, 0.00287594/step Wall: 642.903, 0.00287594/step, 0.230203 hours remaining, 205.488281 MB of memory in use. ENERGY: 211840 718.9911 1992.4923 1985.9832 109.0083 -205463.8634 17647.6803 107.5687 0.0000 34249.2903 -148652.8491 299.1076 -182902.1394 -148565.5577 299.6161 -32.6182 2.0551 558406.9530 -21.0349 -20.7272 PRESSURE: 211880 50.1759 -121.614 -85.8304 -101.805 207.597 -17.6508 -157.303 66.8302 337.201 GPRESSURE: 211880 76.164 -158.314 -83.6345 -72.898 246.233 -61.9699 -154.431 135.767 363.753 PRESSAVG: 211880 81.8897 10.2613 91.0411 43.8006 -29.4929 -23.9139 1.62206 55.891 14.6885 GPRESSAVG: 211880 87.1969 8.46363 98.4691 52.1452 -30.8525 -28.6388 3.42382 47.2808 9.87921 TIMING: 211880 CPU: 643.019, 0.00290948/step Wall: 643.019, 0.00290948/step, 0.232855 hours remaining, 205.488281 MB of memory in use. ENERGY: 211880 700.9342 2068.8966 1975.5590 121.1578 -205983.6636 17966.8350 108.8721 0.0000 34323.2461 -148718.1629 299.7534 -183041.4090 -148624.8758 300.0762 198.3245 228.7168 557114.9011 22.3618 22.0745 PRESSURE: 211920 -293.081 158.112 118.885 115.552 -282.34 -67.5465 89.9578 -32.7517 -30.9988 GPRESSURE: 211920 -237.816 118.384 77.4143 95.3426 -257.111 -40.1962 95.5872 0.335856 -6.77954 PRESSAVG: 211920 -103.528 77.7534 -25.1028 73.6238 27.4442 -6.72206 -61.2701 41.7031 125.618 GPRESSAVG: 211920 -109.066 76.3242 -32.5224 63.9287 27.9187 -10.303 -63.2646 55.6698 129.993 TIMING: 211920 CPU: 643.137, 0.00293899/step Wall: 643.137, 0.00293899/step, 0.235184 hours remaining, 205.488281 MB of memory in use. ENERGY: 211920 746.2648 2058.1092 1971.5926 109.5213 -205613.8004 17634.1518 109.9055 0.0000 34141.6805 -148842.5747 298.1678 -182984.2552 -148746.1347 299.2108 -202.1400 -167.2354 558790.5288 16.5114 16.2821 PRESSURE: 211960 -35.0837 -28.4054 47.5571 -114.16 -191.913 24.3385 -28.0881 -47.7525 -52.4718 GPRESSURE: 211960 -13.8262 58.2311 106.455 -122.791 -170.936 -18.4811 -48.4451 46.8136 3.44026 PRESSAVG: 211960 -63.0278 38.1074 88.1822 -35.7473 -9.46563 -58.448 45.3423 -70.7248 25.2454 GPRESSAVG: 211960 -61.1859 47.0561 85.094 -32.9782 -8.30407 -53.8735 53.6322 -73.1225 21.588 TIMING: 211960 CPU: 643.253, 0.0028956/step Wall: 643.253, 0.0028956/step, 0.23168 hours remaining, 205.488281 MB of memory in use. ENERGY: 211960 721.2053 2098.4035 1999.7308 101.7781 -205685.7083 17620.6248 117.0770 0.0000 34188.4465 -148838.4423 298.5762 -183026.8888 -148738.7228 299.3130 -93.1562 -60.4407 558598.7934 -15.7493 -15.9673 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 212000 WRITING COORDINATES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 212000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 212000 38.3025 157.955 -120.155 87.3821 347.442 22.0197 -231.58 -53.8621 -46.8459 GPRESSURE: 212000 49.7674 204.741 -68.582 45.4852 349.847 101.262 -298.7 -49.3319 38.7095 PRESSAVG: 212000 -119.451 31.1803 27.7231 -43.6319 100.417 -19.9125 -78.6084 -106.546 69.2094 GPRESSAVG: 212000 -119.52 22.8655 31.4709 -40.0138 102.207 -10.7815 -79.6408 -119.637 68.0436 TIMING: 212000 CPU: 643.443, 0.00475008/step Wall: 643.443, 0.00475007/step, 0.380006 hours remaining, 205.546875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 212000 682.5954 2008.1227 2009.9528 117.2591 -205950.5536 17951.7664 110.5735 0.0000 34239.6756 -148830.6081 299.0236 -183070.2838 -148731.4599 298.3401 112.9664 146.1080 558537.9124 16.7251 16.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 212000 PRESSURE: 212040 -151.21 44.9973 -115.188 -29.36 -135.779 6.38244 -34.0578 10.7003 -108.701 GPRESSURE: 212040 -85.9312 58.5286 -142.201 -77.4457 -120.056 69.0211 6.17651 -42.6105 -98.1462 PRESSAVG: 212040 1.26883 102.644 -73.2887 20.5737 162.392 11.1721 -92.6375 -29.7186 -153.246 GPRESSAVG: 212040 3.39971 94.1478 -66.9877 26.0177 163.954 2.88733 -107.293 -32.7007 -157.123 TIMING: 212040 CPU: 643.561, 0.00295121/step Wall: 643.561, 0.00295121/step, 0.236064 hours remaining, 205.546875 MB of memory in use. ENERGY: 212040 744.2278 2027.1685 1997.7063 112.2685 -205896.4114 17752.3382 113.3108 0.0000 34390.5128 -148758.8784 300.3409 -183149.3913 -148666.3690 299.3253 -131.8969 -101.3777 559207.3335 3.4716 3.4101 PRESSURE: 212080 -264.185 67.5797 -201.994 -34.2104 -207.228 -158.52 -9.64605 -75.369 -288.878 GPRESSURE: 212080 -210.045 109.136 -180.912 -76.5622 -191.082 -69.9896 5.60959 -67.8017 -241.988 PRESSAVG: 212080 43.5809 22.2942 -112.329 -63.1106 94.5607 -102.678 41.4188 -52.878 -158.651 GPRESSAVG: 212080 40.9285 30.8644 -117.142 -74.7398 92.7881 -95.3709 47.5901 -40.0239 -153.217 TIMING: 212080 CPU: 643.677, 0.00290273/step Wall: 643.677, 0.00290273/step, 0.232154 hours remaining, 205.546875 MB of memory in use. ENERGY: 212080 726.4059 2030.3824 1982.1926 128.7038 -205618.7554 17527.9894 119.9039 0.0000 34352.4101 -148750.7673 300.0081 -183103.1774 -148652.9685 299.2881 -253.4304 -214.3713 559682.8254 -6.8366 -6.5001 PRESSURE: 212120 14.7225 -70.1865 -80.4371 -154.178 -25.7287 -99.6299 162.041 42.4016 -493.257 GPRESSURE: 212120 -5.73771 -76.2845 -91.1929 -127.546 68.4113 -144.715 284.457 72.7762 -474.615 PRESSAVG: 212120 3.31739 73.83 -189.757 -20.7211 94.8675 -74.9173 30.6509 30.0662 -37.177 GPRESSAVG: 212120 -1.46892 69.8361 -196.338 -11.4534 102.92 -84.5227 37.3965 27.7482 -40.7032 TIMING: 212120 CPU: 643.794, 0.00292041/step Wall: 643.794, 0.00292041/step, 0.233535 hours remaining, 205.546875 MB of memory in use. ENERGY: 212120 728.2460 2005.0522 2007.8553 115.2099 -205505.3118 17528.1549 115.2807 0.0000 34329.3922 -148676.1206 299.8071 -183005.5127 -148576.2604 299.5829 -168.0877 -137.3137 558969.9073 20.3360 20.2492 PRESSURE: 212160 -254.188 -74.8009 -343.164 -124.519 -42.5347 -74.7109 -87.4762 16.1761 -135.244 GPRESSURE: 212160 -290.513 21.9866 -256.63 -163.414 37.467 -106.263 -160.206 -4.17546 -85.1875 PRESSAVG: 212160 32.034 -26.8785 -237.255 -104.787 -4.99151 -109.372 13.6206 14.1209 -89.4338 GPRESSAVG: 212160 32.4003 -10.9085 -236.624 -109.44 -6.81269 -106.942 15.8901 13.5485 -88.6938 TIMING: 212160 CPU: 643.911, 0.00292669/step Wall: 643.911, 0.00292669/step, 0.234005 hours remaining, 205.546875 MB of memory in use. ENERGY: 212160 721.2910 2019.3423 2003.4461 111.9154 -205735.0178 17555.1112 109.0745 0.0000 34450.0092 -148764.8281 300.8605 -183214.8373 -148667.1257 300.3480 -143.9888 -112.7445 557872.2335 -20.7971 -21.0354 PRESSURE: 212200 -16.4316 -129.545 -308.818 -140.921 213.568 -3.46375 -161.019 -6.76977 3.15436 GPRESSURE: 212200 21.7551 -72.1338 -306.203 -168.061 271.043 -7.99662 -219.414 11.6385 23.6671 PRESSAVG: 212200 -48.7883 -64.3152 -230.256 -95.5957 102.123 -24.4923 -15.5987 26.331 -64.1098 GPRESSAVG: 212200 -47.7484 -73.8474 -224.182 -90.3362 101.174 -28.4905 -26.4678 26.9973 -62.2091 TIMING: 212200 CPU: 644.029, 0.00294767/step Wall: 644.029, 0.00294768/step, 0.23565 hours remaining, 205.546875 MB of memory in use. ENERGY: 212200 724.6066 2040.2402 1970.3186 102.9131 -205966.3867 17886.1058 109.6293 0.0000 34358.5200 -148774.0532 300.0615 -183132.5731 -148681.9404 300.9343 66.7636 105.4885 556470.7239 -3.5918 -2.9279 PRESSURE: 212240 96.2399 12.6742 59.6241 108.864 439.331 60.4278 21.8589 -85.8482 28.135 GPRESSURE: 212240 117.653 -2.68272 83.0389 165.224 516.88 113.444 25.7919 -118.847 27.7916 PRESSAVG: 212240 -51.0762 -28.5701 -49.404 14.1497 146.655 177.964 5.3153 103.03 -74.571 GPRESSAVG: 212240 -45.036 -27.1265 -57.0949 10.043 142.32 174.908 9.88921 104.904 -76.6071 TIMING: 212240 CPU: 644.147, 0.00296869/step Wall: 644.147, 0.00296869/step, 0.237297 hours remaining, 205.546875 MB of memory in use. ENERGY: 212240 714.2807 2032.8524 1972.6037 111.9383 -206388.8290 18201.7868 107.7095 0.0000 34472.4703 -148775.1874 301.0567 -183247.6577 -148684.2519 300.3301 187.9019 220.7751 556579.3794 7.0025 6.8922 PRESSURE: 212280 -114.823 -114.909 162.258 0.64003 -159.97 173.425 -20.9949 30.4659 -229.874 GPRESSURE: 212280 -24.5874 -107.793 125.152 122.538 -159.274 181.897 -20.3829 21.3213 -206.363 PRESSAVG: 212280 -32.9082 -76.2916 193.956 37.2826 127.069 172.013 67.3506 10.9862 -119.836 GPRESSAVG: 212280 -35.7863 -71.3667 200.676 38.3633 129.283 171.567 67.7608 12.139 -117.608 TIMING: 212280 CPU: 644.264, 0.00292206/step Wall: 644.264, 0.00292206/step, 0.233537 hours remaining, 205.546875 MB of memory in use. ENERGY: 212280 718.4988 2058.4077 1970.0613 114.2834 -205985.1926 17796.0997 123.8829 0.0000 34386.8290 -148817.1298 300.3087 -183203.9588 -148722.5738 300.7942 -168.2225 -130.0748 557192.5793 -8.5583 -8.0368 LDB: ============= START OF LOAD BALANCING ============== 647.674 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 647.674 LDB: =============== DONE WITH MIGRATION ================ 647.676 PRESSURE: 212320 -2.72852 34.9878 218.781 93.8656 -112.685 19.8465 16.6963 -28.9458 -164.345 GPRESSURE: 212320 -40.1545 67.2914 229.699 67.554 -36.2436 -39.0841 30.6493 30.8622 -112.204 PRESSAVG: 212320 15.5923 -89.4257 217.391 4.03396 -100.116 147.748 4.6036 48.5982 29.622 GPRESSAVG: 212320 17.3938 -100.441 212.908 12.4499 -97.3678 151.493 1.81867 48.1569 25.0126 TIMING: 212320 CPU: 644.384, 0.00300251/step Wall: 644.384, 0.00300251/step, 0.239934 hours remaining, 205.218750 MB of memory in use. ENERGY: 212320 732.7310 2046.1493 2009.6831 107.5561 -206128.9883 17737.5290 121.9457 0.0000 34527.2048 -148846.1893 301.5347 -183373.3941 -148749.5694 299.1889 -93.2528 -62.8672 556073.2794 -18.3006 -18.3205 PRESSURE: 212360 -12.374 -79.6338 -52.0832 -39.2582 -58.7437 158.588 -113.219 179.033 -291.022 GPRESSURE: 212360 10.0314 -81.8515 33.7848 -110.775 -33.0577 117.232 -224.575 195.492 -235.487 PRESSAVG: 212360 98.3819 18.0791 98.6398 56.6192 6.09448 21.6277 -35.3572 19.1443 58.4139 GPRESSAVG: 212360 96.8035 22.109 110.882 44.3977 6.7579 28.8443 -46.3097 21.0722 59.5986 TIMING: 212360 CPU: 644.501, 0.00290846/step Wall: 644.501, 0.00290846/step, 0.232386 hours remaining, 205.421875 MB of memory in use. ENERGY: 212360 738.1785 2063.0864 1999.2861 106.2892 -205699.8599 17524.2399 120.2748 0.0000 34318.3084 -148830.1966 299.7103 -183148.5050 -148738.7088 300.4017 -120.7134 -86.1711 556669.3414 54.2968 54.3867 LDB: ============= START OF LOAD BALANCING ============== 647.967 LDB: Largest compute 4820 load 0.029366 is 25.0% of average load 0.117661 LDB: Average compute 0.001718 is 1.5% of average load 0.117661 LDB: TIME 647.97 LOAD: AVG 0.117661 MAX 0.160553 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.422 MB LDB: TIME 647.97 LOAD: AVG 0.117661 MAX 0.160553 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: TIME 647.97 LOAD: AVG 0.117661 MAX 0.160553 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.426 MB LDB: ============== END OF LOAD BALANCING =============== 647.972 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 647.976 PRESSURE: 212400 -241.328 59.1424 23.9963 90.9144 -18.1755 35.7904 -6.06953 -61.5324 61.7913 GPRESSURE: 212400 -208.985 32.199 64.7844 83.6083 57.4881 51.2243 -75.5404 -75.5162 57.3603 PRESSAVG: 212400 -175.565 12.056 64.1655 49.937 -32.8072 67.4176 35.5792 31.6743 145.396 GPRESSAVG: 212400 -170.821 11.6282 46.4889 54.8641 -41.6641 64.3633 42.5546 31.1795 150.908 TIMING: 212400 CPU: 644.625, 0.00310376/step Wall: 644.625, 0.00310376/step, 0.247956 hours remaining, 206.367188 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: 212400 724.9758 2085.2787 1985.0578 116.1837 -205982.8886 17612.9974 105.0715 0.0000 34506.1577 -148847.1661 301.3509 -183353.3238 -148744.5905 299.7777 -65.9040 -31.3789 556332.2766 -20.9921 -20.5260 PRESSURE: 212440 261.638 -45.1702 53.5618 17.3624 48.7756 250.233 76.8584 105.841 -324.072 GPRESSURE: 212440 260.281 -69.1756 110.665 52.7961 55.7963 237.885 78.5701 128.683 -223.595 PRESSAVG: 212440 35.2468 68.0386 75.804 112.001 32.8056 116.62 72.5299 -27.0716 -82.4951 GPRESSAVG: 212440 35.7496 60.0149 84.0422 105.227 39.7432 107.868 77.0908 -22.2337 -88.047 TIMING: 212440 CPU: 644.742, 0.00293345/step Wall: 644.742, 0.00293345/step, 0.234318 hours remaining, 206.570312 MB of memory in use. ENERGY: 212440 697.6348 2000.4724 1974.8377 119.4407 -205948.8873 17680.0318 118.6922 0.0000 34458.0953 -148899.6824 300.9311 -183357.7777 -148801.9652 299.9479 -4.5528 30.8273 556213.7608 -4.8142 -4.1848 PRESSURE: 212480 -19.449 163.817 -74.0203 201.344 43.8459 -11.5419 25.9303 -135.273 67.1509 GPRESSURE: 212480 27.5278 236.469 -198.878 109.426 73.5685 -7.93078 92.3492 -94.6712 80.8345 PRESSAVG: 212480 42.1489 48.6573 -88.0373 107.105 114.087 134.73 -26.2307 10.8433 -31.8335 GPRESSAVG: 212480 42.1012 68.3591 -87.2048 96.0846 111.753 141.99 -26.7255 3.7504 -29.213 TIMING: 212480 CPU: 644.859, 0.00292933/step Wall: 644.859, 0.00292933/step, 0.233956 hours remaining, 206.570312 MB of memory in use. ENERGY: 212480 745.3341 2020.8676 1977.0914 124.3352 -206274.2330 17997.2041 125.8029 0.0000 34410.8380 -148872.7597 300.5184 -183283.5977 -148776.0790 299.9541 30.5159 60.6436 555914.9896 41.4675 41.5470 PRESSURE: 212520 104.443 164.503 -86.9014 169.579 185.849 163.886 16.7276 94.854 76.8161 GPRESSURE: 212520 113.179 121.577 -124.574 154.308 224.408 192.804 62.7168 42.3139 112.212 PRESSAVG: 212520 48.3492 137.909 -24.6183 146.982 -16.7646 58.9159 77.9508 -32.8751 -17.3873 GPRESSAVG: 212520 48.0943 125.249 -21.6339 157.069 -13.5268 59.2584 80.6119 -30.3199 -20.6885 TIMING: 212520 CPU: 644.975, 0.00289847/step Wall: 644.975, 0.00289847/step, 0.231459 hours remaining, 206.570312 MB of memory in use. ENERGY: 212520 743.6285 2028.7667 1976.1367 99.1335 -206095.2347 17960.8548 121.8129 0.0000 34324.5738 -148840.3278 299.7650 -183164.9016 -148742.2878 299.6529 122.3693 149.9329 555947.3103 4.7325 4.6263 PRESSURE: 212560 -82.57 49.8925 -133.663 75.5344 254.703 15.4334 -99.2667 -12.2508 107.129 GPRESSURE: 212560 -19.8561 -7.12731 -130.687 21.516 246.548 30.1851 -80.0096 37.8355 141.438 PRESSAVG: 212560 32.416 152.979 -67.2832 173.745 26.448 67.221 29.3016 36.3386 -106.725 GPRESSAVG: 212560 35.8645 151.289 -68.5041 187.961 20.8606 57.9294 28.5682 38.2467 -105.51 TIMING: 212560 CPU: 645.093, 0.00295156/step Wall: 645.093, 0.00295156/step, 0.235665 hours remaining, 206.570312 MB of memory in use. ENERGY: 212560 733.3772 2000.0933 1979.2056 126.6701 -206203.2341 17989.1735 117.6812 0.0000 34388.0322 -148869.0010 300.3192 -183257.0332 -148763.2514 298.6956 93.0873 122.7100 555767.7354 -15.9538 -16.2617 PRESSURE: 212600 94.2235 -23.3471 187.411 17.2746 53.3948 22.2654 52.9607 23.2087 201.576 GPRESSURE: 212600 143.662 -60.6235 210.041 70.3695 85.5041 136.255 7.16357 46.3041 210.988 PRESSAVG: 212600 -143.91 -3.42276 32.3307 27.4745 81.5208 138.496 -24.8276 114.261 5 GPRESSAVG: 212600 -145.536 5.72425 33.4259 11.4113 83.8619 148.896 -34.9733 108.776 3.63026 TIMING: 212600 CPU: 645.21, 0.00292661/step Wall: 645.21, 0.00292661/step, 0.233641 hours remaining, 206.570312 MB of memory in use. ENERGY: 212600 698.1932 2005.0033 1997.9371 107.6707 -205811.4823 17691.8331 117.2741 0.0000 34354.4799 -148839.0909 300.0262 -183193.5708 -148745.8351 299.7088 116.3982 146.7182 555962.3831 -19.1296 -19.3478 PRESSURE: 212640 -254.774 -60.8047 190.674 -33.4233 107.411 95.0469 -14.7663 41.7178 92.0653 GPRESSURE: 212640 -159.264 -99.7693 273.026 103.994 124.865 54.8295 -14.0004 17.5956 77.8798 PRESSAVG: 212640 -50.2613 -14.8718 178.967 27.4389 30.0384 99.0233 -1.4186 69.4951 130.157 GPRESSAVG: 212640 -49.2015 -9.82515 179.855 26.6974 25.9516 105.652 1.36206 55.9346 134.296 TIMING: 212640 CPU: 645.329, 0.00297275/step Wall: 645.329, 0.00297275/step, 0.237291 hours remaining, 206.570312 MB of memory in use. ENERGY: 212640 723.6717 2064.2566 2000.5005 108.6750 -205559.1378 17481.3187 125.7299 0.0000 34238.3188 -148816.6666 299.0118 -183054.9854 -148715.5428 298.8933 -18.4325 14.4938 556052.1267 36.6448 37.0154 PRESSURE: 212680 -78.5019 189.43 128.363 178.173 -422.231 182.716 -80.6292 107 -482.041 GPRESSURE: 212680 -133.39 165.654 142.725 201.947 -306.2 201.348 -49.7005 88.3601 -428.784 PRESSAVG: 212680 -153.917 -69.5473 155.355 -60.5612 105.298 103.428 -56.2294 35.6139 7.04998 GPRESSAVG: 212680 -159.283 -81.5461 151.746 -51.4673 110.271 94.7015 -46.9032 44.1891 6.5793 TIMING: 212680 CPU: 645.447, 0.00294165/step Wall: 645.447, 0.00294166/step, 0.234777 hours remaining, 206.570312 MB of memory in use. ENERGY: 212680 749.6327 1983.1519 1966.7025 110.4017 -205262.2454 17220.0665 125.8670 0.0000 34252.8269 -148853.5963 299.1385 -183106.4232 -148747.9479 298.9364 -327.5914 -289.4581 556757.7932 -13.8563 -14.1439 PRESSURE: 212720 -123.946 46.2327 71.8459 75.1699 -132.035 70.3644 -63.6983 -110.076 -39.1309 GPRESSURE: 212720 -124.082 59.4229 43.7855 61.4813 -118.473 38.2506 -62.4456 -9.97526 31.9676 PRESSAVG: 212720 43.6406 95.3448 109.238 103.472 -220.439 191.992 -69.8593 60.8012 45.9145 GPRESSAVG: 212720 45.0904 99.1542 117.971 100.175 -221.997 194.269 -64.9074 63.2956 45.1806 TIMING: 212720 CPU: 645.564, 0.00292239/step Wall: 645.564, 0.00292239/step, 0.233206 hours remaining, 206.570312 MB of memory in use. ENERGY: 212720 686.6793 2080.0355 1987.4551 120.9338 -205485.2731 17495.1734 123.0586 0.0000 34160.3794 -148831.5580 298.3311 -182991.9374 -148740.9708 299.0167 -98.3707 -70.1959 556875.4348 -43.6281 -43.9085 PRESSURE: 212760 -27.1235 -41.1686 164.168 -19.1965 141.732 195.489 90.9752 79.2127 -22.5402 GPRESSURE: 212760 7.56784 -102.713 178.218 57.1116 211.863 185.156 58.7244 0.748436 -18.9412 PRESSAVG: 212760 -6.78545 32.6604 94.932 52.3899 100.121 178.638 -9.23896 24.8474 27.9565 GPRESSAVG: 212760 -10.6857 28.0235 90.2149 61.8563 102.068 184.74 -20.3232 30.3232 30.2826 TIMING: 212760 CPU: 645.679, 0.0028775/step Wall: 645.679, 0.0028775/step, 0.229593 hours remaining, 206.570312 MB of memory in use. ENERGY: 212760 683.2414 2021.9147 2009.1192 116.8670 -205833.0987 17707.0718 115.1889 0.0000 34315.0719 -148864.6237 299.6821 -183179.6956 -148766.5150 300.0134 30.6895 66.8299 555939.7728 40.4308 40.5548 PRESSURE: 212800 -223.805 -186.426 60.628 -153.946 -80.0452 -40.0386 97.2692 -45.8537 214.987 GPRESSURE: 212800 -148.366 -185.615 -37.1136 -121.95 -98.7918 -113.067 241.49 -16.9186 266.541 PRESSAVG: 212800 10.1821 -64.5251 106.199 -37.5075 -40.5795 114.133 87.7689 54.5426 89.7645 GPRESSAVG: 212800 13.1997 -65.5152 105.843 -49.7949 -39.5329 105.428 89.1489 57.4496 84.9514 TIMING: 212800 CPU: 645.797, 0.00294349/step Wall: 645.797, 0.00294349/step, 0.234825 hours remaining, 206.570312 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: 212800 784.5172 2049.2343 1983.0350 107.9128 -205847.8138 17751.5191 116.2973 0.0000 34239.2382 -148816.0599 299.0198 -183055.2981 -148726.4442 300.4952 -29.6212 6.4611 556014.3573 19.7891 19.5394 PRESSURE: 212840 -154.122 26.1579 -123.149 39.0205 78.6994 -68.8139 -16.2026 -3.46076 112.615 GPRESSURE: 212840 -58.6734 -19.7301 -122.872 68.7375 108.981 -88.8551 -100.744 48.7081 90.455 PRESSAVG: 212840 -106.807 42.0895 -66.8193 59.8526 -82.4748 -73.5993 21.4885 -46.8132 168.471 GPRESSAVG: 212840 -107.062 44.9848 -62.1809 67.1261 -79.2261 -72.1002 23.7637 -56.4121 165.171 TIMING: 212840 CPU: 645.914, 0.00294357/step Wall: 645.914, 0.00294357/step, 0.234799 hours remaining, 206.570312 MB of memory in use. ENERGY: 212840 709.6584 2089.9706 1990.6883 117.9968 -205997.0760 17631.9533 124.5772 0.0000 34469.9165 -148862.3149 301.0344 -183332.2314 -148767.6504 300.1971 12.3974 46.9210 554895.8466 -6.9370 -7.0390 PRESSURE: 212880 -211.291 25.7092 -163.825 54.4307 166.67 -75.3949 2.47041 -58.8285 252.494 GPRESSURE: 212880 -151.571 63.6654 -45.1977 59.8804 153.215 -4.25522 -41.0399 -91.1539 293.657 PRESSAVG: 212880 -65.6777 -92.3071 -81.3864 -71.0414 98.2697 -11.8857 50.0581 34.7141 35.9668 GPRESSAVG: 212880 -66.2208 -95.3002 -85.6382 -65.265 92.7314 -7.9167 51.2471 29.0144 42.5395 TIMING: 212880 CPU: 646.033, 0.00296452/step Wall: 646.033, 0.00296452/step, 0.236437 hours remaining, 206.570312 MB of memory in use. ENERGY: 212880 729.4572 2067.6417 1981.4277 106.0582 -206063.4374 17926.9968 117.3837 0.0000 34227.5862 -148906.8859 298.9180 -183134.4721 -148811.0097 300.0535 69.2908 98.4340 554416.3777 22.8529 23.0167 PRESSURE: 212920 -472.545 66.7729 -130.306 55.5759 139.752 -173.795 -5.9999 -125.485 -117.324 GPRESSURE: 212920 -387.886 -22.0593 -178.278 153.39 114.881 -120.098 63.2835 -166.054 -92.6316 PRESSAVG: 212920 -190.664 -1.17993 -114.823 12.5101 62.1015 -92.4438 50.0507 -66.912 143.521 GPRESSAVG: 212920 -191.841 2.76121 -123.958 -1.16891 62.7339 -102.985 52.3878 -56.4583 142.438 TIMING: 212920 CPU: 646.15, 0.00292299/step Wall: 646.15, 0.00292299/step, 0.233092 hours remaining, 206.570312 MB of memory in use. ENERGY: 212920 738.9558 2020.8514 1983.3756 111.8051 -205791.0801 17461.1209 125.8074 0.0000 34363.4955 -148985.6683 300.1050 -183349.1639 -148883.6683 298.9200 -150.0391 -121.8791 554566.4520 4.9861 4.4436 PRESSURE: 212960 166.518 64.8201 -134.189 43.6561 7.57909 -1.79699 -52.9979 17.3168 -26.3807 GPRESSURE: 212960 177.625 8.44166 -144.234 118.518 37.6333 -7.19414 0.883141 17.0202 31.6572 PRESSAVG: 212960 -89.5959 99.3792 -83.5838 72.9369 61.9522 -4.80231 8.12078 49.2666 -30.3541 GPRESSAVG: 212960 -87.9525 99.9438 -75.7594 88.4228 62.6329 -2.51642 7.57048 51.8367 -30.4662 TIMING: 212960 CPU: 646.268, 0.00295744/step Wall: 646.268, 0.00295744/step, 0.235807 hours remaining, 206.570312 MB of memory in use. ENERGY: 212960 731.6722 2014.3424 1984.7474 123.3776 -206047.7165 17697.2621 117.8267 0.0000 34298.1034 -149080.3846 299.5339 -183378.4880 -148985.0117 298.7042 49.2388 82.3050 554168.6571 -19.3326 -18.5953 PRESSURE: 213000 -41.583 -100.27 85.3678 -110.642 -59.3971 -66.0527 80.5043 -86.5484 -65.496 GPRESSURE: 213000 27.6231 5.27309 96.4357 -123.06 -25.6289 -75.2941 98.5738 -96.4254 -81.1771 PRESSAVG: 213000 11.0822 23.6783 -84.2267 15.7475 10.277 -141.215 -49.0897 -144.1 -1.51338 GPRESSAVG: 213000 15.264 11.1566 -91.3193 17.6312 5.63665 -137.758 -44.6776 -152.161 -1.6157 TIMING: 213000 CPU: 646.388, 0.00299587/step Wall: 646.388, 0.00299587/step, 0.238837 hours remaining, 206.570312 MB of memory in use. ENERGY: 213000 745.1945 2027.2743 1950.4526 109.7861 -205872.7345 17532.5454 114.9723 0.0000 34352.9955 -149039.5137 300.0133 -183392.5092 -148949.7593 299.6314 -55.4920 -26.3943 554251.2912 6.6153 6.4283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 213000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 213000 WRITING COORDINATES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 213000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 213040 96.8747 201.107 -129.516 208.747 -5.71797 111.28 -124.335 -26.3452 -99.2956 GPRESSURE: 213040 150.119 146.099 -113.786 251.128 49.6199 77.6978 -113.899 -57.9337 -101.173 PRESSAVG: 213040 21.8864 -17.6944 34.322 -21.1155 -18.9345 48.568 40.756 -33.8293 -92.452 GPRESSAVG: 213040 15.5849 -6.90735 39.0247 -21.8923 -11.0666 61.6388 32.2042 -41.9367 -95.1861 TIMING: 213040 CPU: 646.548, 0.00401103/step Wall: 646.548, 0.00401103/step, 0.319723 hours remaining, 206.570312 MB of memory in use. ENERGY: 213040 680.8855 2013.6123 1981.3850 121.2580 -205929.6654 17666.0764 114.9869 0.0000 34338.9966 -149012.4647 299.8910 -183351.4613 -148906.9108 299.1177 -2.7130 32.8551 554840.5028 -29.8333 -30.2226 PRESSURE: 213080 184.38 -0.267005 -23.0557 -52.0962 237.829 62.258 -16.3463 -4.91949 -108.044 GPRESSURE: 213080 263.737 -24.8922 18.1745 -51.1509 267.465 118.572 18.7162 -39.4907 -122.664 PRESSAVG: 213080 58.1749 -75.9278 -2.26349 -95.9572 151.405 94.3519 -8.11312 -17.9478 -211.739 GPRESSAVG: 213080 57.9794 -76.9502 -10.0688 -100.461 146.588 88.3444 -7.85812 -11.8287 -206.821 TIMING: 213080 CPU: 646.665, 0.00291761/step Wall: 646.665, 0.00291761/step, 0.232534 hours remaining, 206.570312 MB of memory in use. ENERGY: 213080 712.7609 2061.8009 1990.0453 112.7402 -206023.2964 17860.0151 114.3970 0.0000 34223.6538 -148947.8831 298.8837 -183171.5369 -148850.9193 298.8759 104.7215 136.1792 555813.6270 -0.7198 -0.7510 PRESSURE: 213120 -213.324 21.1888 -58.3798 -67.0521 -149.117 57.5073 44.7436 94.5176 -92.6297 GPRESSURE: 213120 -141.893 33.0108 -86.9693 -88.7057 -149.69 55.3533 69.7471 49.8331 -72.2979 PRESSAVG: 213120 53.178 45.1946 7.71556 -24.9685 -92.8057 52.0831 79.9419 34.086 -3.09105 GPRESSAVG: 213120 59.7816 43.2879 5.49633 -24.6878 -95.3361 44.6073 90.2886 33.2389 -7.19958 TIMING: 213120 CPU: 646.782, 0.00292902/step Wall: 646.782, 0.00292902/step, 0.23341 hours remaining, 206.570312 MB of memory in use. ENERGY: 213120 737.2606 2037.6345 1986.7733 109.6279 -205756.4203 17525.0133 107.3794 0.0000 34241.7217 -149011.0096 299.0415 -183252.7313 -148908.6177 298.7985 -151.6905 -121.2939 556385.5610 -14.2396 -14.2514 PRESSURE: 213160 81.3288 198.736 -70.8206 157.836 -100.89 2.83218 -112.462 78.4298 -218.665 GPRESSURE: 213160 114.98 283.508 -57.3783 55.1132 -83.4535 -45.82 -166.96 101.661 -172.664 PRESSAVG: 213160 154.425 130.732 24.5915 65.3148 -18.9969 62.1029 79.5183 125.734 -123.709 GPRESSAVG: 213160 145.885 137.693 32.814 58.1331 -16.3236 62.435 79.4644 126.365 -116.377 TIMING: 213160 CPU: 646.899, 0.00291177/step Wall: 646.899, 0.00291178/step, 0.232004 hours remaining, 206.570312 MB of memory in use. ENERGY: 213160 712.2880 2048.3397 1987.9474 116.6182 -205697.3417 17694.4749 113.3791 0.0000 34049.6295 -148974.6648 297.3639 -183024.2943 -148876.0781 298.9823 -79.4087 -47.0458 556863.7661 3.9065 4.3950 PRESSURE: 213200 -294.657 118.664 164.756 110.552 -70.5517 5.68462 92.0311 25.5102 189.262 GPRESSURE: 213200 -218.797 166.763 197.723 31.8132 -68.6013 47.5289 81.4352 22.0855 220.373 PRESSAVG: 213200 -122.007 40.862 168.833 16.8911 -44.9724 147.432 91.2268 191.404 112.842 GPRESSAVG: 213200 -114.992 36.6773 170.444 19.27 -41.3355 154.17 76.1281 183.045 101.504 TIMING: 213200 CPU: 647.015, 0.00290174/step Wall: 647.015, 0.00290174/step, 0.231172 hours remaining, 206.570312 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: 213200 662.2157 2037.3332 1988.0680 113.4297 -205770.3155 17583.9964 112.9946 0.0000 34340.3695 -148931.9083 299.9030 -183272.2778 -148827.6165 299.0995 -58.6488 -22.3417 556194.0492 -18.0457 -18.2746 PRESSURE: 213240 -85.0374 37.8484 138.421 25.2534 -33.171 59.155 23.9397 85.5619 -231.528 GPRESSURE: 213240 -91.2534 32.6257 115.172 105.297 37.3785 60.2898 2.12344 132.754 -182.336 PRESSAVG: 213240 -158.365 44.0583 80.7466 37.1114 59.4238 7.59201 -12.0216 30.4795 23.9106 GPRESSAVG: 213240 -158.354 46.926 73.9653 35.2468 55.4073 10.3431 -4.67143 41.9706 30.0183 TIMING: 213240 CPU: 647.131, 0.00290782/step Wall: 647.131, 0.00290782/step, 0.231624 hours remaining, 206.570312 MB of memory in use. ENERGY: 213240 720.8252 2030.2918 1983.0028 117.0575 -205506.7408 17559.4044 113.9115 0.0000 34077.6013 -148904.6463 297.6082 -182982.2476 -148807.7280 298.5852 -116.5788 -78.7371 556468.4092 -25.0103 -24.3093 PRESSURE: 213280 -27.7963 101.14 72.1567 44.7295 -177.487 102.496 -5.78529 138.172 69.2171 GPRESSURE: 213280 -46.1264 -18.3384 86.2013 31.2967 -103.506 154.885 24.738 84.0869 120.742 PRESSAVG: 213280 -61.1718 30.6337 121.857 -3.24111 -54.3972 -20.2371 19.2805 13.6946 91.0311 GPRESSAVG: 213280 -63.4236 26.9232 130.77 -8.61283 -54.3992 -25.7851 10.4745 10.3468 92.4156 TIMING: 213280 CPU: 647.249, 0.00293594/step Wall: 647.249, 0.00293594/step, 0.233831 hours remaining, 206.570312 MB of memory in use. ENERGY: 213280 692.2289 2015.3967 1995.6540 111.0539 -205592.2692 17633.0480 114.4552 0.0000 34183.0964 -148847.3362 298.5295 -183030.4326 -148741.9538 299.2477 -45.3555 -9.6300 555621.3151 -8.1793 -8.4691 PRESSURE: 213320 -79.1105 12.9568 68.8483 -96.544 24.5691 -183.767 50.7933 -126.396 449.847 GPRESSURE: 213320 -18.3358 -16.1705 29.5335 -149.87 29.1367 -175.924 83.7833 -103.041 504.167 PRESSAVG: 213320 -42.0086 50.8842 103.475 -29.0724 -66.2433 -96.2804 59.9408 -46.305 182.335 GPRESSAVG: 213320 -35.37 51.7604 99.2593 -19.7233 -70.2141 -97.7903 67.3179 -37.8089 180.218 TIMING: 213320 CPU: 647.365, 0.00291945/step Wall: 647.365, 0.00291945/step, 0.232485 hours remaining, 206.570312 MB of memory in use. ENERGY: 213320 689.6591 2009.9987 1980.1173 105.5165 -206016.4984 17867.8557 118.0389 0.0000 34496.1106 -148749.2018 301.2631 -183245.3123 -148649.8002 299.9098 131.7685 171.6559 554798.0622 24.6943 24.8780 PRESSURE: 213360 53.2899 80.166 77.0804 2.26483 119.529 -189.099 104.346 -97.5704 174.03 GPRESSURE: 213360 80.619 57.2636 53.9395 8.10948 202.226 -133.062 176.082 -133.381 163.572 PRESSAVG: 213360 -34.7797 59.4191 4.40458 -40.3456 54.4999 -100.433 11.0841 -39.374 71.5338 GPRESSAVG: 213360 -38.0191 62.7214 8.70972 -44.0234 59.0492 -96.3335 7.41193 -45.9174 69.7341 TIMING: 213360 CPU: 647.483, 0.00292842/step Wall: 647.483, 0.00292842/step, 0.233167 hours remaining, 206.570312 MB of memory in use. ENERGY: 213360 683.0801 2088.0252 1977.3081 113.4582 -205876.1493 17936.3060 120.4949 0.0000 34186.7034 -148770.7735 298.5610 -182957.4769 -148674.1423 300.0753 115.6162 148.8055 555153.2820 30.4180 30.2547 PRESSURE: 213400 -188.159 -50.3537 -36.6601 22.0762 -302.848 -16.5246 4.386 55.1935 179.708 GPRESSURE: 213400 -146.44 -29.2394 -113.716 -16.0871 -212.857 18.3662 69.3434 105.542 146.372 PRESSAVG: 213400 -24.8042 27.405 -15.7719 24.738 -132.385 -138.349 28.5796 -45.9063 117.76 GPRESSAVG: 213400 -23.1297 35.7667 -30.8434 14.1971 -133.916 -143.734 40.3968 -40.6646 117.291 TIMING: 213400 CPU: 647.599, 0.00291039/step Wall: 647.599, 0.00291039/step, 0.231699 hours remaining, 206.570312 MB of memory in use. ENERGY: 213400 708.2148 2099.0338 1988.3134 119.7884 -205881.2573 17733.4848 123.7278 0.0000 34335.4655 -148773.2287 299.8602 -183108.6942 -148682.3808 300.2935 -103.7663 -70.9752 555655.5744 -13.1434 -13.2516 PRESSURE: 213440 296.579 -77.1913 117.04 82.9032 -60.191 48.1581 130.327 165.491 116.872 GPRESSURE: 213440 318.578 -26.6139 115.785 108.046 8.72277 5.68012 109.606 147.121 131.228 PRESSAVG: 213440 14.854 39.2519 -24.5391 165.008 -3.32336 -40.8381 1.48733 54.6711 39.378 GPRESSAVG: 213440 11.8036 30.4496 -21.4259 177.017 -7.69463 -40.1583 -13.9205 41.3674 46.8442 TIMING: 213440 CPU: 647.716, 0.00291921/step Wall: 647.716, 0.00291921/step, 0.232369 hours remaining, 206.863281 MB of memory in use. ENERGY: 213440 733.1200 1990.0307 1983.2192 109.2663 -205951.4514 17860.4012 109.9340 0.0000 34340.4246 -148825.0555 299.9035 -183165.4801 -148726.6075 299.7741 117.7532 152.8429 556344.3314 16.9695 16.9844 PRESSURE: 213480 -55.0431 -47.4409 -78.5496 100.954 -27.4602 -203.27 -117.369 -19.4232 -111.468 GPRESSURE: 213480 -22.7057 -55.5168 -109.073 122.808 54.7248 -233.54 -111.32 -30.2797 -135.295 PRESSAVG: 213480 -93.3814 -127.025 -56.0064 34.2839 86.7107 -86.6861 -76.9764 72.9725 -143.144 GPRESSAVG: 213480 -93.6406 -126.936 -47.9498 32.7832 89.7029 -90.3025 -66.7163 86.2848 -149.102 TIMING: 213480 CPU: 647.832, 0.00291226/step Wall: 647.832, 0.00291225/step, 0.231783 hours remaining, 207.066406 MB of memory in use. ENERGY: 213480 720.9210 2037.8291 1983.8726 117.7111 -206155.2468 17883.0142 114.1141 0.0000 34502.7665 -148795.0183 301.3212 -183297.7847 -148696.1888 299.7899 -64.6573 -34.4253 557015.5717 -49.9384 -51.0132 PRESSURE: 213520 94.5999 -80.6089 -156.727 34.0881 277.679 -33.2261 -71.0674 77.7708 -119.886 GPRESSURE: 213520 162.48 -110.206 -137.23 43.2164 282.855 -94.2762 -143.456 85.9808 -93.1956 PRESSAVG: 213520 -28.7432 -172.769 -12.6106 -42.0202 -2.98244 -74.8873 14.442 80.4332 11.317 GPRESSAVG: 213520 -29.0701 -166.451 -23.4853 -52.1561 0.444338 -69.9918 18.9757 77.5833 8.45614 TIMING: 213520 CPU: 647.949, 0.00291767/step Wall: 647.949, 0.00291767/step, 0.232182 hours remaining, 207.066406 MB of memory in use. ENERGY: 213520 694.1092 2039.5199 1983.0266 122.9088 -206083.2779 17883.1560 118.9666 0.0000 34289.8730 -148951.7179 299.4620 -183241.5908 -148861.4992 299.8960 84.1310 117.3798 557192.0736 -6.8029 -6.7232 PRESSURE: 213560 191.497 -231.268 -114.843 -143.365 330.621 79.2282 -51.4642 55.4802 -124.713 GPRESSURE: 213560 206.75 -242.602 -131.106 -144.863 322.563 171.778 -114.586 -6.07099 -38.6043 PRESSAVG: 213560 -55.3636 -195.679 -159.619 -87.9167 163.444 24.73 -82.2288 60.1685 -170.941 GPRESSAVG: 213560 -56.5522 -211.333 -149.473 -73.0059 163.623 21.1802 -87.9823 63.7327 -169.886 TIMING: 213560 CPU: 648.065, 0.00291146/step Wall: 648.065, 0.00291146/step, 0.231655 hours remaining, 207.066406 MB of memory in use. ENERGY: 213560 668.6183 2044.3870 1997.0320 102.0472 -205806.5495 17676.1504 118.1144 0.0000 34138.1621 -149062.0380 298.1371 -183200.2001 -148966.8059 298.7759 132.4681 163.5694 556405.7795 -20.9536 -20.9384 PRESSURE: 213600 -256.191 -328.893 -162.49 -323.485 265.845 121.558 -122.147 65.6774 106.833 GPRESSURE: 213600 -171.147 -258.872 -90.083 -298.418 298.458 120.185 -108.097 -10.784 92.0062 PRESSAVG: 213600 74.3463 -127.473 -154.406 -80.2209 -6.94068 168.547 -109.911 120.855 6.81391 GPRESSAVG: 213600 79.8965 -115.653 -154.218 -86.694 -13.5567 171.469 -109.601 108.517 9.00413 TIMING: 213600 CPU: 648.183, 0.00294393/step Wall: 648.183, 0.00294393/step, 0.234206 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 213600 689.9531 2014.5723 2015.4525 99.3707 -206158.6848 17869.9231 122.2347 0.0000 34291.2975 -149055.8810 299.4744 -183347.1785 -148954.3194 299.3490 38.8289 73.1058 556059.0944 24.7398 25.1146 PRESSURE: 213640 -133.545 163.315 -114.306 66.3582 148.529 87.0588 -145.018 75.011 -27.6766 GPRESSURE: 213640 -86.8413 129.847 -134.572 72.8348 204.851 57.0903 -124.981 107.983 -24.3851 PRESSAVG: 213640 -223.741 -21.7615 -22.408 -64.9576 162.256 72.0891 -5.20867 29.5169 12.9918 GPRESSAVG: 213640 -224.738 -37.6852 -20.5252 -50.979 168.251 61.2691 -16.2088 33.9173 6.67586 TIMING: 213640 CPU: 648.3, 0.00290911/step Wall: 648.3, 0.00290911/step, 0.231404 hours remaining, 207.066406 MB of memory in use. ENERGY: 213640 704.3863 2053.7433 2004.6336 114.0278 -205885.7619 17727.1355 118.6058 0.0000 34164.0358 -148999.1938 298.3630 -183163.2296 -148908.8702 298.7672 -4.2306 31.2081 556284.1036 -16.1642 -16.6037 PRESSURE: 213680 129.114 133.024 229.133 -26.7572 -110.594 114.522 179.389 87.638 -190.002 GPRESSURE: 213680 183.469 141.544 227.416 26.2441 -84.0748 121.095 208.227 75.2851 -182.279 PRESSAVG: 213680 -3.63331 185.193 -64.8836 42.6655 37.1382 90.0399 -117.008 77.2357 -138.381 GPRESSAVG: 213680 -8.37756 204.872 -66.6174 21.4297 37.7013 92.5051 -108.077 83.0343 -134.315 TIMING: 213680 CPU: 648.42, 0.00301442/step Wall: 648.42, 0.00301441/step, 0.239746 hours remaining, 207.066406 MB of memory in use. ENERGY: 213680 680.0027 2082.2169 1982.2474 107.8423 -206265.5275 17903.9058 122.1678 0.0000 34425.4257 -148961.7188 300.6458 -183387.1446 -148859.0450 299.1008 -57.1606 -27.6281 556798.6884 -34.9588 -34.9970 PRESSURE: 213720 -50.1477 163.561 119.628 52.5862 24.4907 -3.15442 64.3148 -57.5564 -247.047 GPRESSURE: 213720 -30.705 2.38026 90.8011 98.5307 25.1666 -0.907357 -4.46744 -51.7881 -170.253 PRESSAVG: 213720 -36.2144 108.958 20.743 -32.8522 51.6082 17.8602 -26.7227 -23.1641 5.81948 GPRESSAVG: 213720 -32.9609 101.976 20.6719 -25.8622 47.946 27.2771 -34.2673 -30.4791 6.69022 TIMING: 213720 CPU: 648.54, 0.00299293/step Wall: 648.54, 0.00299293/step, 0.238005 hours remaining, 207.066406 MB of memory in use. ENERGY: 213720 731.9376 2039.2118 1991.5939 108.3368 -205797.3628 17701.4463 116.5135 0.0000 34221.1880 -148887.1349 298.8621 -183108.3229 -148792.4240 299.6769 -90.9012 -58.5971 556356.3186 7.0711 7.2251 PRESSURE: 213760 -87.8038 105.737 -6.35777 57.8797 -113.133 -129.575 -20.9616 -211.818 35.2609 GPRESSURE: 213760 -86.8073 146.143 63.612 136.071 -27.3634 -84.154 66.8562 -224.353 44.9334 PRESSAVG: 213760 5.22402 34.7209 81.2662 -37.4478 38.7102 -66.4148 41.0499 -122.092 -64.6408 GPRESSAVG: 213760 -1.04772 28.65 77.448 -33.9002 39.4668 -73.8914 48.2369 -119.552 -60.2125 TIMING: 213760 CPU: 648.658, 0.00296231/step Wall: 648.658, 0.00296231/step, 0.235537 hours remaining, 207.066406 MB of memory in use. ENERGY: 213760 753.8914 2018.1634 1978.6204 125.4776 -206173.8065 17738.0770 114.3429 0.0000 34511.4606 -148933.7733 301.3972 -183445.2338 -148840.2379 300.3489 -55.2252 -23.0791 555913.0275 -6.9022 -7.2645 PRESSURE: 213800 84.099 -55.7701 47.8379 -115.419 -190.9 117.547 25.5055 3.01653 -156.333 GPRESSURE: 213800 112.943 -240.51 24.9362 -17.0211 -143.253 5.16925 53.6811 57.1745 -123.107 PRESSAVG: 213800 56.2778 53.0782 28.6055 6.92732 -55.0685 63.3998 11.0855 -43.3687 -40.8267 GPRESSAVG: 213800 61.7278 53.4611 31.6256 -2.21458 -57.8895 61.1352 16.0931 -45.3322 -44.9448 TIMING: 213800 CPU: 648.775, 0.00291212/step Wall: 648.775, 0.00291212/step, 0.231513 hours remaining, 207.066406 MB of memory in use. ENERGY: 213800 715.2818 2029.2017 2001.2049 119.1308 -205867.5522 17627.4198 114.6112 0.0000 34370.6759 -148890.0261 300.1677 -183260.7020 -148792.3096 299.7855 -87.7114 -51.1390 556973.6475 -13.2058 -13.7022 PRESSURE: 213840 -157.398 27.1066 26.6653 -11.4937 -183.505 130.984 7.33349 51.7596 -84.2427 GPRESSURE: 213840 -66.2067 16.3626 8.8877 41.6708 -153.73 141.691 46.3933 1.65043 -110.815 PRESSAVG: 213840 9.65739 -27.0299 76.1775 -79.8064 -94.9931 54.5804 55.1921 -35.7688 -25.1739 GPRESSAVG: 213840 6.65955 -17.5015 71.799 -77.3038 -92.3169 58.5099 53.7329 -26.8959 -23.7806 TIMING: 213840 CPU: 648.891, 0.00291228/step Wall: 648.891, 0.00291228/step, 0.231494 hours remaining, 207.066406 MB of memory in use. ENERGY: 213840 728.1157 2037.3196 1989.4713 122.8552 -205600.2437 17451.6681 124.8243 0.0000 34265.3917 -148880.5978 299.2482 -183145.9895 -148785.3384 299.5592 -141.7152 -110.2504 556951.3243 -36.8366 -36.4793 PRESSURE: 213880 -346.959 51.7324 233.075 32.7856 -241.138 31.9102 111.505 57.1405 120.57 GPRESSURE: 213880 -285.808 15.7051 282.965 -88.064 -284.427 -30.3019 31.2127 76.6377 196.99 PRESSAVG: 213880 -100.225 75.422 135.635 47.4836 -33.2264 42.6417 56.7282 12.72 44.8307 GPRESSAVG: 213880 -96.8139 63.4185 140.632 49.6467 -38.9301 38.2341 52.0681 16.8369 46.5034 TIMING: 213880 CPU: 649.009, 0.00293493/step Wall: 649.009, 0.00293493/step, 0.233262 hours remaining, 207.066406 MB of memory in use. ENERGY: 213880 744.7749 2089.1233 1964.4812 103.9044 -205866.4368 17498.3817 124.4910 0.0000 34405.4980 -148935.7823 300.4718 -183341.2803 -148834.9269 299.8945 -155.8425 -124.4153 556933.3600 -29.5404 -29.7469 PRESSURE: 213920 -105.071 148.944 -10.6142 171.95 -365.032 -248.077 -111.522 -107.94 -215.703 GPRESSURE: 213920 -91.3261 171.025 -8.94281 68.4014 -296.919 -321.742 -79.1609 -25.4142 -197.576 PRESSAVG: 213920 -56.8049 103.052 173.514 100.073 -37.7937 -107.404 73.5925 -22.0946 142.511 GPRESSAVG: 213920 -60.7803 111.647 162.389 99.2512 -31.9699 -103.458 85.8955 -32.8429 141.665 TIMING: 213920 CPU: 649.128, 0.00297353/step Wall: 649.128, 0.00297353/step, 0.236297 hours remaining, 207.066406 MB of memory in use. ENERGY: 213920 749.8059 2007.8953 1986.0916 113.9012 -205581.2690 17416.4465 113.8234 0.0000 34254.6101 -148938.6950 299.1540 -183193.3051 -148842.0687 299.0979 -228.6020 -195.2735 557835.4116 15.9708 16.3048 PRESSURE: 213960 -103.028 -29.5292 329.589 52.2711 -62.5695 -154.712 147.501 15.1809 -218.305 GPRESSURE: 213960 -28.4535 -36.5515 330.954 21.6834 -47.2225 -42.173 124.039 -27.3608 -215.797 PRESSAVG: 213960 -51.3776 78.7338 176.137 130.443 -70.0605 -214.693 31.3722 -48.0259 -35.0238 GPRESSAVG: 213960 -48.4886 78.4743 187.922 133.819 -72.7793 -203.219 18.1984 -56.2625 -36.892 TIMING: 213960 CPU: 649.246, 0.00294922/step Wall: 649.246, 0.00294922/step, 0.234332 hours remaining, 207.066406 MB of memory in use. ENERGY: 213960 737.6965 2031.3926 1979.8267 108.7286 -206025.2947 17598.2602 102.7724 0.0000 34523.6952 -148942.9225 301.5040 -183466.6177 -148850.3033 299.6074 -127.9676 -97.1577 557475.3058 -52.1539 -52.7200 PRESSURE: 214000 -168.35 26.8565 84.1958 80.1479 -280.229 -107.394 -69.0255 -54.7638 85.847 GPRESSURE: 214000 -182.603 1.88998 49.9232 -17.4895 -199.195 -29.7647 -70.2887 -80.4227 134.672 PRESSAVG: 214000 -40.8323 3.43371 182.122 93.9644 -156.26 -111.2 -7.57072 -0.230396 197.588 GPRESSAVG: 214000 -44.2263 -1.69706 185.752 92.7026 -155.89 -124.548 -2.63535 11.9426 201.287 TIMING: 214000 CPU: 649.365, 0.00299242/step Wall: 649.365, 0.00299242/step, 0.237731 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 214000 705.2199 2083.8773 1999.2714 120.1177 -205955.1566 17715.1908 109.2816 0.0000 34310.8885 -148911.3095 299.6455 -183222.1979 -148819.5426 300.3689 -120.9107 -82.3755 557785.5941 0.1653 0.3904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 214000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 214000 WRITING COORDINATES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 214000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 214040 -404.421 21.9299 -148.312 29.7497 37.5497 96.7347 -159.062 25.6088 33.1649 GPRESSURE: 214040 -386.641 13.2817 -125.525 80.4184 50.2421 38.6811 -135.628 -20.9732 106.161 PRESSAVG: 214040 -157.53 -108.398 -20.8918 -84.2711 48.52 -54.1241 -103.36 -55.9225 39.9553 GPRESSAVG: 214040 -157.114 -108.594 -28.3558 -88.2812 46.5 -50.5708 -107.328 -69.3691 40.7864 TIMING: 214040 CPU: 649.503, 0.00343801/step Wall: 649.503, 0.00343801/step, 0.273093 hours remaining, 207.066406 MB of memory in use. ENERGY: 214040 739.7890 2045.7344 1995.1466 126.3596 -206112.0141 17727.5110 114.9272 0.0000 34483.8461 -148878.7002 301.1560 -183362.5462 -148777.1848 299.0993 -111.2354 -76.7458 557931.0366 -23.0181 -23.2757 PRESSURE: 214080 104.383 -0.100791 -44.1862 -56.0949 130.712 40.129 59.8639 -59.5263 -172.786 GPRESSURE: 214080 115.612 30.9731 9.1839 -137.579 159.482 33.1829 -11.2884 24.5499 -105.212 PRESSAVG: 214080 -41.4848 -91.4125 -138.76 -115.638 15.7299 126.255 -74.2992 12.0736 31.7045 GPRESSAVG: 214080 -40.5923 -86.0132 -125.392 -111.678 20.5834 123.101 -74.6003 24.18 26.8613 TIMING: 214080 CPU: 649.619, 0.00290892/step Wall: 649.619, 0.00290892/step, 0.231033 hours remaining, 207.066406 MB of memory in use. ENERGY: 214080 736.0347 2026.6979 1986.1123 107.5787 -206086.8421 17886.5338 118.8642 0.0000 34327.1394 -148897.8812 299.7874 -183225.0206 -148808.0163 300.0369 20.7695 56.6272 557736.2888 1.9832 2.2841 PRESSURE: 214120 39.3466 44.7026 -249.043 -60.01 73.6978 121.428 -130.089 69.3737 -176.151 GPRESSURE: 214120 136.12 150.91 -226.746 -88.3255 82.0987 160.118 -126.041 17.5643 -185.906 PRESSAVG: 214120 -5.40863 -68.5996 -147.821 -150.302 135.164 150.462 -22.5849 77.9887 -49.6255 GPRESSAVG: 214120 -9.94829 -69.4969 -155.887 -142.42 135.484 156.992 -16.8114 73.2199 -46.2514 TIMING: 214120 CPU: 649.737, 0.0029454/step Wall: 649.737, 0.0029454/step, 0.233898 hours remaining, 207.066406 MB of memory in use. ENERGY: 214120 749.6681 2050.9815 1987.5032 115.8999 -206166.5608 17875.7573 108.4488 0.0000 34410.3716 -148867.9303 300.5143 -183278.3019 -148768.7251 300.1480 -21.0356 10.7710 557665.4592 26.7099 26.4281 PRESSURE: 214160 66.6693 -121.177 -156.048 -212.393 340.014 -11.7333 -79.5984 -65.9967 -344.744 GPRESSURE: 214160 54.5819 -138.543 -84.5538 -210.716 356.727 -7.51285 -33.8894 -1.00265 -247.851 PRESSAVG: 214160 11.4095 -40.1214 -181.004 -145.033 84.6017 -12.5262 -76.3055 -66.7591 -317.792 GPRESSAVG: 214160 19.3508 -41.3605 -177.66 -147.891 81.4612 -20.5659 -79.3618 -65.9206 -321.391 TIMING: 214160 CPU: 649.853, 0.00290029/step Wall: 649.853, 0.0029003/step, 0.230283 hours remaining, 207.066406 MB of memory in use. ENERGY: 214160 724.5721 2029.1597 1989.0183 102.3073 -205807.1330 17712.9188 115.3710 0.0000 34298.7425 -148835.0433 299.5394 -183133.7858 -148732.5983 299.0336 20.6466 54.4859 557802.4972 -73.9268 -73.5263 PRESSURE: 214200 -4.98625 -12.395 67.2062 -81.6591 451.236 197.56 36.2196 44.5096 178.034 GPRESSURE: 214200 49.5356 21.2245 122.96 -71.667 412.971 198.449 30.2745 5.29596 261.449 PRESSAVG: 214200 -58.7961 35.7904 -35.4555 -45.87 254.097 125.584 -9.94757 33.3093 -54.4476 GPRESSAVG: 214200 -60.081 36.5086 -38.6581 -40.8176 252.777 128.876 -9.23757 43.7739 -51.0546 TIMING: 214200 CPU: 649.969, 0.00290288/step Wall: 649.969, 0.00290288/step, 0.230456 hours remaining, 207.066406 MB of memory in use. ENERGY: 214200 698.6814 2011.9017 2000.9668 119.9547 -206385.7875 18023.7959 119.1627 0.0000 34514.8767 -148896.4476 301.4270 -183411.3244 -148800.0194 300.1311 208.0948 241.3184 556838.9977 46.9512 47.2139 PRESSURE: 214240 135.17 85.6424 127.903 36.0516 -71.5997 63.3755 13.5348 -150.571 -56.6024 GPRESSURE: 214240 157.509 29.4209 157.125 -22.5123 -47.3814 88.1431 -29.2371 -145.827 4.15898 PRESSAVG: 214240 12.3945 27.6488 29.6312 -32.0889 33.3097 179.059 -57.7614 -24.9408 100.273 GPRESSAVG: 214240 8.28541 28.0489 33.3483 -36.7789 35.041 175.17 -65.377 -32.7019 102.824 TIMING: 214240 CPU: 650.087, 0.00295193/step Wall: 650.087, 0.00295193/step, 0.234317 hours remaining, 207.066406 MB of memory in use. ENERGY: 214240 716.6557 2063.3472 1990.0532 114.9195 -205874.9311 17729.5538 107.0861 0.0000 34214.7554 -148938.5602 298.8060 -183153.3156 -148844.2626 300.0708 2.3228 38.0956 557916.8975 48.6590 48.7166 PRESSURE: 214280 -438.207 -37.9793 163.083 -33.467 3.11168 108.035 -1.46594 -14.3557 75.6686 GPRESSURE: 214280 -388.88 -98.1024 121.728 18.9725 46.1647 105.146 4.49545 38.0527 68.858 PRESSAVG: 214280 -153.877 7.23996 219.288 -14.3918 55.0251 148.34 72.6586 -37.709 -112.564 GPRESSAVG: 214280 -159.387 1.53704 224.823 -11.9085 59.9074 148.953 73.9471 -36.6356 -112.142 TIMING: 214280 CPU: 650.206, 0.00297074/step Wall: 650.206, 0.00297074/step, 0.235777 hours remaining, 207.066406 MB of memory in use. ENERGY: 214280 679.6850 2069.4072 2025.8552 125.5664 -205795.0613 17658.6702 112.9285 0.0000 34167.3262 -148955.6225 298.3918 -183122.9488 -148859.2118 298.8828 -119.8087 -91.2858 558082.4106 -70.4722 -70.5404 PRESSURE: 214320 -216.237 145.514 270.222 189.646 -13.7953 21.4296 174.128 96.9897 -212.132 GPRESSURE: 214320 -186.778 216.104 260.389 159.654 31.0324 21.0368 196.009 76.2314 -167.184 PRESSAVG: 214320 -135.878 45.2842 126.179 72.1086 68.7611 -14.8423 -2.57679 -22.029 58.1526 GPRESSAVG: 214320 -128.573 50.4902 114.027 72.2211 63.8514 -4.86489 1.83286 -26.801 56.2929 TIMING: 214320 CPU: 650.324, 0.00294958/step Wall: 650.324, 0.00294958/step, 0.234065 hours remaining, 207.066406 MB of memory in use. ENERGY: 214320 724.9758 2069.1925 2016.3464 118.3165 -205860.9369 17568.6938 119.7116 0.0000 34266.4903 -148977.2101 299.2578 -183243.7004 -148875.7459 298.5586 -147.3882 -107.6433 556956.0595 -2.9882 -2.8097 PRESSURE: 214360 161.197 -187.849 -126.547 -164.67 18.1792 -291.993 -110.574 -111.761 44.2362 GPRESSURE: 214360 188.262 -194.461 -64.4732 -69.3828 52.9179 -302.612 -157.163 -190.591 61.9373 PRESSAVG: 214360 -18.1235 -74.9929 45.8565 -27.3439 -56.8575 -97.0864 -9.57931 29.5686 26.9606 GPRESSAVG: 214360 -17.976 -77.3596 50.5375 -30.326 -52.7895 -107.721 -8.71772 37.4631 22.5051 TIMING: 214360 CPU: 650.441, 0.00292864/step Wall: 650.441, 0.00292864/step, 0.232371 hours remaining, 207.066406 MB of memory in use. ENERGY: 214360 733.5444 2074.0166 1982.0272 121.6535 -206444.8386 18010.7462 120.4806 0.0000 34428.7219 -148973.6483 300.6746 -183402.3702 -148880.2537 299.3708 74.5374 101.0391 556046.5755 -16.0068 -16.0868 PRESSURE: 214400 -44.7347 0.191837 -116.306 44.7169 -94.7466 -42.7464 -98.0197 138.321 105.063 GPRESSURE: 214400 -31.709 78.1342 -78.1368 45.2489 0.17633 95.1561 -264.349 169.027 102.93 PRESSAVG: 214400 -47.5146 -31.5632 -90.6108 -13.2888 -62.6038 -107.189 -51.1826 83.9846 39.2738 GPRESSAVG: 214400 -49.2738 -22.333 -90.7772 -9.97429 -62.7074 -105.655 -53.7549 90.3489 40.9888 TIMING: 214400 CPU: 650.556, 0.00288358/step Wall: 650.556, 0.00288358/step, 0.228764 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 214400 765.7726 2021.3210 1988.3800 128.6889 -206269.5697 18047.4889 131.6691 0.0000 34219.2535 -148966.9957 298.8453 -183186.2492 -148870.4417 299.9105 -11.4729 23.7992 557513.9237 -23.6149 -23.6641 PRESSURE: 214440 -61.7 -19.1242 -195.777 19.4676 -210.166 -54.3014 -109.845 150.941 -74.5878 GPRESSURE: 214440 -5.3542 -8.66492 -95.4324 116.41 -182.344 -48.4638 -78.2696 200.777 -63.6819 PRESSAVG: 214440 -47.8561 62.3645 -119.45 107.278 22.2544 -93.5738 -64.3083 101.63 14.5582 GPRESSAVG: 214440 -48.77 54.5804 -114.319 114.941 20.8433 -90.0546 -57.5017 94.8707 17.0477 TIMING: 214440 CPU: 650.674, 0.00293151/step Wall: 650.674, 0.00293151/step, 0.232534 hours remaining, 207.066406 MB of memory in use. ENERGY: 214440 703.3418 2094.7414 2036.5373 101.1715 -206018.1663 17608.6434 132.1224 0.0000 34356.5173 -148985.0912 300.0440 -183341.6085 -148893.0642 299.0459 -115.4847 -83.7933 557431.8371 -3.6812 -3.6264 PRESSURE: 214480 -74.0242 26.4008 -231.3 88.8655 8.73588 -7.28079 -144.69 187.657 -353.904 GPRESSURE: 214480 -25.196 -1.65854 -232.335 161.394 2.08165 -4.14034 -200.593 182.941 -299.742 PRESSAVG: 214480 -1.39823 20.9577 -111.171 76.8309 48.7256 -33.8514 -33.3546 165.13 -59.2372 GPRESSAVG: 214480 0.833726 18.077 -120.823 69.3962 46.0298 -31.2123 -40.0069 158.641 -58.5821 TIMING: 214480 CPU: 650.789, 0.00288113/step Wall: 650.789, 0.00288113/step, 0.228506 hours remaining, 207.066406 MB of memory in use. ENERGY: 214480 752.8467 2112.4037 2022.7977 104.6296 -206074.3390 17698.8323 113.2991 0.0000 34363.0033 -148906.5265 300.1007 -183269.5298 -148814.0661 299.4922 -139.7309 -107.6187 556832.3707 -3.9699 -3.9062 PRESSURE: 214520 304.671 -155.603 -444.834 -88.7702 142.935 118.479 -280.155 189.992 -23.3606 GPRESSURE: 214520 343.647 -97.7533 -317.385 -115.658 120.638 83.1874 -304.527 193.346 53.0182 PRESSAVG: 214520 180.301 -59.9702 -306.957 10.0849 -56.2497 -40.4805 -179.205 92.235 -96.2038 GPRESSAVG: 214520 179.252 -63.2367 -305.996 3.41725 -56.0292 -44.8811 -181.39 94.6966 -93.9419 TIMING: 214520 CPU: 650.904, 0.00287955/step Wall: 650.904, 0.00287955/step, 0.228348 hours remaining, 207.066406 MB of memory in use. ENERGY: 214520 753.2483 2068.2092 1998.7563 122.0038 -206051.8636 17951.6148 117.8101 0.0000 34235.1721 -148805.0490 298.9843 -183040.2212 -148704.7450 300.0051 141.4152 172.4343 556389.7398 9.2824 9.7604 PRESSURE: 214560 -120.126 -115.752 -152.332 -59.288 368.779 -11.3184 19.6208 -76.9472 71.1567 GPRESSURE: 214560 -64.6385 -109.46 -166.385 -39.0125 370.779 14.211 44.9452 -46.3198 113.253 PRESSAVG: 214560 18.254 -82.7327 -164.87 -18.8654 13.8489 33.6678 14.9218 51.4319 -89.272 GPRESSAVG: 214560 19.3133 -81.0681 -167.312 -17.1574 14.0811 45.0856 24.2017 46.2761 -90.8565 TIMING: 214560 CPU: 651.022, 0.00294757/step Wall: 651.022, 0.00294757/step, 0.23371 hours remaining, 207.066406 MB of memory in use. ENERGY: 214560 703.5204 2097.3386 2005.3724 112.4648 -206072.0064 17755.2355 109.7124 0.0000 34452.3022 -148836.0601 300.8805 -183288.3623 -148742.3269 300.3847 106.6033 139.7979 555858.8691 -19.0564 -19.1540 PRESSURE: 214600 352.154 157.536 -211.836 223.634 219.808 29.3289 -60.5385 -147.182 271.067 GPRESSURE: 214600 409.515 140.228 -277.357 193.785 201.083 35.151 -52.5086 -222.113 341.54 PRESSAVG: 214600 -62.6148 -15.9461 -219.562 47.0708 -10.0271 227.226 -44.077 89.8779 102.861 GPRESSAVG: 214600 -61.9497 -19.3352 -215.268 50.7017 -11.5074 213.742 -47.1949 89.8518 102.154 TIMING: 214600 CPU: 651.139, 0.00291596/step Wall: 651.139, 0.00291596/step, 0.231171 hours remaining, 207.066406 MB of memory in use. ENERGY: 214600 715.5204 2063.9344 1993.8376 114.5846 -206260.4610 18065.5496 113.5402 0.0000 34305.8657 -148887.6284 299.6017 -183193.4941 -148797.1772 299.5979 281.0097 317.3792 555983.1004 10.0729 9.5655 PRESSURE: 214640 105.817 -133.507 -48.5878 -54.016 198.323 152.277 -46.5817 -39.2751 134.207 GPRESSURE: 214640 195.648 -3.58374 -28.2283 -120.996 251.655 154.954 -14.1276 62.6999 85.5044 PRESSAVG: 214640 -16.0071 -30.0703 -102.632 41.104 77.9905 137.546 -38.9811 -48.8824 57.7605 GPRESSAVG: 214640 -23.4663 -22.086 -99.5245 40.3208 82.1792 142.132 -40.6049 -43.5615 60.0227 TIMING: 214640 CPU: 651.258, 0.00297018/step Wall: 651.258, 0.00297018/step, 0.235436 hours remaining, 207.066406 MB of memory in use. ENERGY: 214640 736.7666 2070.8053 1963.2129 107.3897 -206296.7948 18056.7509 116.0328 0.0000 34501.8327 -148744.0039 301.3131 -183245.8367 -148652.6342 300.4661 146.1157 177.6023 556585.5995 39.9146 39.5786 PRESSURE: 214680 60.4182 32.57 97.5005 65.0103 -2.70145 312.605 -10.9858 126.984 -150.55 GPRESSURE: 214680 90.1767 -30.9145 159.092 148.855 42.1803 298.978 25.801 109.953 -136.864 PRESSAVG: 214680 109.991 -20.1299 48.2755 45.1056 -93.8582 217.158 -19.0962 25.1475 52.8696 GPRESSAVG: 214680 114.412 -16.9619 44.7759 35.7685 -100.226 219.215 -19.8509 28.7433 54.8153 TIMING: 214680 CPU: 651.374, 0.00289978/step Wall: 651.374, 0.00289978/step, 0.229824 hours remaining, 207.066406 MB of memory in use. ENERGY: 214680 781.8428 2098.8083 1991.3552 113.9382 -206201.4307 18042.5360 125.8354 0.0000 34301.8776 -148745.2371 299.5668 -183047.1146 -148655.9639 300.5381 -30.9444 -1.5023 556876.4910 23.0009 23.0006 PRESSURE: 214720 79.3489 5.71837 -135.616 -6.91976 138.495 201.511 -205.521 209.5 284.476 GPRESSURE: 214720 68.7243 -19.1231 -101.108 6.53732 222.829 246.945 -234.966 164.538 303.68 PRESSAVG: 214720 119.498 -21.5668 -19.6996 -16.8859 -100.13 206.142 -118.054 105.071 61.3645 GPRESSAVG: 214720 119.048 -19.3232 -22.4919 -22.0332 -98.5274 201.141 -123.889 114.29 58.8523 TIMING: 214720 CPU: 651.49, 0.00290954/step Wall: 651.49, 0.00290955/step, 0.230565 hours remaining, 207.066406 MB of memory in use. ENERGY: 214720 706.7158 2050.2707 1984.4406 119.5614 -206148.9908 17822.3775 121.4372 0.0000 34622.7037 -148721.4839 302.3687 -183344.1876 -148623.2266 299.5515 167.4398 198.4112 555392.6910 26.9111 26.4577 PRESSURE: 214760 -130.646 -81.7545 -97.4169 -112.56 -362.229 43.1275 -195.368 188.255 -169.206 GPRESSURE: 214760 -113.401 -82.7344 -131.581 -177.613 -356.67 135.726 -133.08 134.799 -72.4464 PRESSAVG: 214760 45.3626 -53.6065 33.6909 -84.8137 -23.7929 140.37 -46.1517 229.378 -36.2374 GPRESSAVG: 214760 41.7607 -61.4565 40.5926 -72.7355 -23.3809 129.776 -38.0811 223.293 -32.5375 TIMING: 214760 CPU: 651.608, 0.00294794/step Wall: 651.608, 0.00294794/step, 0.233575 hours remaining, 207.066406 MB of memory in use. ENERGY: 214760 758.5806 2057.4420 1983.8928 110.8000 -205719.7692 17494.0608 123.4392 0.0000 34378.6371 -148812.9168 300.2372 -183191.5539 -148723.8891 301.2750 -220.6939 -180.8392 556437.6937 -4.8892 -4.7192 PRESSURE: 214800 -195.283 54.0399 75.0281 34.1398 -160.161 -97.9033 30.006 121.027 -167.693 GPRESSURE: 214800 -150.439 70.6776 82.68 2.96927 -109.533 -74.6088 6.2196 156.714 -163.414 PRESSAVG: 214800 75.9605 15.705 -38.3027 -16.6209 -127.7 -72.3547 -106.262 118.673 61.7101 GPRESSAVG: 214800 76.6178 23.0999 -43.0667 -23.4288 -126.047 -65.8566 -108.074 112.202 59.0901 TIMING: 214800 CPU: 651.724, 0.00291362/step Wall: 651.724, 0.00291362/step, 0.230824 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 214800 745.4192 2067.8848 1977.5395 122.5534 -205683.6019 17463.0034 130.3843 0.0000 34383.2622 -148793.5551 300.2776 -183176.8173 -148693.0587 300.2589 -174.3791 -141.1285 556380.4330 3.3237 3.2203 PRESSURE: 214840 39.227 63.7465 -29.4133 76.5602 69.1728 20.2292 -30.6726 200.894 -21.2868 GPRESSURE: 214840 80.6182 62.7842 -95.5943 58.9301 62.539 32.3307 -81.6041 176.389 40.3163 PRESSAVG: 214840 24.0951 26.9503 2.08683 27.4576 -120.646 -38.7251 -30.5537 166.577 64.733 GPRESSAVG: 214840 26.4235 23.2525 0.874258 31.7014 -115.847 -32.5909 -28.4801 158.58 57.6985 TIMING: 214840 CPU: 651.843, 0.00296204/step Wall: 651.843, 0.00296204/step, 0.234626 hours remaining, 207.066406 MB of memory in use. ENERGY: 214840 731.7142 2016.1023 1973.6519 121.0546 -205806.0366 17718.8076 117.4134 0.0000 34307.4732 -148819.8193 299.6157 -183127.2926 -148727.4962 300.5074 29.0377 61.1578 555753.8219 -10.6061 -10.5748 PRESSURE: 214880 -75.498 -128.916 -170.788 -136.227 -217.207 -264.607 -143.541 -123.799 151.507 GPRESSURE: 214880 -68.9529 -119.928 -177.709 -67.7598 -150.044 -241.69 -123.312 -107.785 177.109 PRESSAVG: 214880 98.6905 -56.597 -120.115 -47.9995 -24.7103 -152.312 -91.6466 11.0152 -12.2039 GPRESSAVG: 214880 103.984 -67.6157 -114.634 -38.4162 -28.9649 -153.13 -87.9358 11.4448 -11.9916 TIMING: 214880 CPU: 651.959, 0.00291124/step Wall: 651.959, 0.00291124/step, 0.23057 hours remaining, 207.066406 MB of memory in use. ENERGY: 214880 737.9395 2103.5632 1991.9375 109.9309 -205943.4822 17675.5893 111.6050 0.0000 34326.3094 -148886.6074 299.7802 -183212.9168 -148782.6905 300.2893 -47.0661 -13.9626 555341.9128 20.5921 21.0091 PRESSURE: 214920 -105.725 -53.6814 106.37 -67.6129 246.087 30.9899 72.5355 -10.5609 138.431 GPRESSURE: 214920 -78.8772 -22.7686 122.58 -93.9786 316.487 -10.8936 67.0566 8.6242 154.994 PRESSAVG: 214920 -21.0874 -57.7239 -59.1958 -71.4522 -20.8021 -19.3827 -41.6636 35.658 111.647 GPRESSAVG: 214920 -24.6677 -46.3946 -66.6442 -82.7455 -15.5132 -18.7739 -48.126 46.1975 110.579 TIMING: 214920 CPU: 652.077, 0.00295249/step Wall: 652.077, 0.00295249/step, 0.233804 hours remaining, 207.066406 MB of memory in use. ENERGY: 214920 727.9160 2015.9468 1985.6083 118.0455 -206051.8278 17740.4302 106.9969 0.0000 34402.3566 -148954.5274 300.4443 -183356.8840 -148857.3140 299.8324 92.9309 130.8680 555464.2190 23.2524 23.4659 PRESSURE: 214960 -222.589 -11.3529 48.8465 3.04904 -31.0296 -4.45371 -79.4167 -195.176 -223.536 GPRESSURE: 214960 -210.253 2.26161 -36.2341 -16.5754 13.3514 -82.7252 -32.8975 -124.83 -170.898 PRESSAVG: 214960 -134.206 48.8823 -4.79837 42.9627 148.451 96.9756 -110.932 -33.8799 -30.7496 GPRESSAVG: 214960 -134.68 42.0001 3.11479 41.1363 143.917 86.729 -114.088 -36.9289 -25.1975 TIMING: 214960 CPU: 652.194, 0.00291965/step Wall: 652.194, 0.00291965/step, 0.231172 hours remaining, 207.066406 MB of memory in use. ENERGY: 214960 740.5806 2032.1712 1991.7109 111.1535 -205835.5735 17658.3428 120.3960 0.0000 34217.6354 -148963.5831 298.8311 -183181.2185 -148858.3469 300.0541 -159.0518 -122.5999 555997.6028 -5.5016 -5.3201 PRESSURE: 215000 -190.004 -147.877 95.6802 -74.9304 -76.9881 181.465 -24.9908 -39.6356 -29.5794 GPRESSURE: 215000 -228.073 -28.1438 98.0518 -106.266 17.1233 256.623 11.3664 -65.655 24.4376 PRESSAVG: 215000 -134.726 -23.8153 77.6987 35.5485 66.3342 220.205 -43.305 11.1231 -14.8561 GPRESSAVG: 215000 -137.948 -12.6105 77.7267 37.0595 68.0224 229.998 -39.5031 5.93037 -15.1052 TIMING: 215000 CPU: 652.313, 0.00297215/step Wall: 652.313, 0.00297215/step, 0.235295 hours remaining, 207.066406 MB of memory in use. ENERGY: 215000 722.5326 2115.9207 1994.4837 113.7147 -206118.4665 17775.5144 122.3789 0.0000 34287.5802 -148986.3413 299.4420 -183273.9215 -148890.0687 299.7919 -98.8573 -62.1708 556645.5790 -27.7495 -28.3436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 215040 124.464 -60.4372 75.4676 -20.5471 12.7944 192.307 -56.5979 -32.3568 7.11995 GPRESSURE: 215040 176.033 -57.2388 177.305 -8.26966 63.9159 190.274 -88.9258 -25.3306 13.3868 PRESSAVG: 215040 18.2194 -49.7788 187.701 13.1295 51.9142 219.32 73.9262 -15.7892 -55.4182 GPRESSAVG: 215040 15.9361 -57.1375 185.812 9.52828 54.0323 224.056 72.3428 -15.6865 -55.8704 TIMING: 215040 CPU: 652.465, 0.00381058/step Wall: 652.465, 0.00381058/step, 0.301628 hours remaining, 207.066406 MB of memory in use. ENERGY: 215040 750.7382 2045.0631 1996.8538 117.7125 -206358.4424 18063.1191 119.8736 0.0000 34347.1706 -148917.9116 299.9624 -183265.0822 -148827.5796 299.4513 48.1261 84.4453 556720.0072 4.9051 4.6994 PRESSURE: 215080 -77.169 -123.72 89.8011 -118.781 259.88 50.8031 -15.7307 -46.1074 -273.638 GPRESSURE: 215080 -73.1906 -105.465 175.646 -181.964 285.178 55.6824 -27.0927 -65.2382 -196.529 PRESSAVG: 215080 -8.45391 -160.743 132.49 -146.302 104.696 47.9496 6.49083 -111.348 85.2971 GPRESSAVG: 215080 0.124503 -157.101 129.463 -149.616 100.836 49.1346 5.50476 -111.423 81.5522 TIMING: 215080 CPU: 652.583, 0.00292911/step Wall: 652.583, 0.00292911/step, 0.231823 hours remaining, 207.066406 MB of memory in use. ENERGY: 215080 749.0932 2065.8659 1992.5235 121.9496 -205973.1078 17915.8455 123.4028 0.0000 34055.8541 -148948.5731 297.4182 -183004.4273 -148854.4995 299.8955 -30.3088 5.1527 556727.2036 60.5130 60.8374 PRESSURE: 215120 -96.4049 25.4941 91.3792 3.22664 119.846 -131.415 39.8486 -83.5628 164.305 GPRESSURE: 215120 11.9485 68.5549 186.177 -22.8337 158.464 -88.5593 61.1519 -160.996 125.583 PRESSAVG: 215120 -205.559 12.1894 240.984 1.4355 40.3023 1.43086 169.776 -33.6372 25.6294 GPRESSAVG: 215120 -201.847 14.5885 248.499 5.37488 39.3069 -13.481 169.349 -29.7549 22.9841 TIMING: 215120 CPU: 652.7, 0.00293679/step Wall: 652.7, 0.00293678/step, 0.232398 hours remaining, 207.066406 MB of memory in use. ENERGY: 215120 721.6686 2087.1837 1987.3794 112.6279 -206056.2220 17992.8686 124.4331 0.0000 34088.9666 -148941.0941 297.7074 -183030.0607 -148843.9816 299.6648 62.5819 98.6650 556801.5227 -46.5425 -46.5187 PRESSURE: 215160 -92.1052 -76.7946 77.292 -73.7831 -261.069 -321.687 100.753 -199.748 -101.291 GPRESSURE: 215160 -52.0238 -108.783 89.9747 -160.597 -207.262 -338.03 145.502 -221.03 -104.33 PRESSAVG: 215160 -78.1503 -73.3227 58.3807 -84.3801 128.473 -150.7 60.2684 -65.1671 36.8426 GPRESSAVG: 215160 -85.147 -82.6688 45.4004 -76.0933 131.522 -145.299 68.9353 -63.5424 39.4721 TIMING: 215160 CPU: 652.817, 0.00292233/step Wall: 652.817, 0.00292233/step, 0.231221 hours remaining, 207.066406 MB of memory in use. ENERGY: 215160 751.7233 2075.6966 1996.0497 118.1560 -205894.1406 17597.7096 120.1283 0.0000 34220.1644 -149014.5126 298.8532 -183234.6770 -148919.7778 299.2914 -151.4885 -121.2053 557504.6893 29.0551 28.6158 PRESSURE: 215200 -83.6473 -17.6854 139.069 7.26099 -15.887 70.8463 45.8648 196.415 -292.293 GPRESSURE: 215200 -50.8399 -40.1802 98.1857 44.8614 65.8268 0.570825 60.0545 187.611 -297.832 PRESSAVG: 215200 68.9663 -63.8597 90.211 -43.6522 -4.17722 -129.897 40.8538 -11.7667 -173.898 GPRESSAVG: 215200 66.2448 -62.2887 94.0744 -46.2612 -8.65367 -120.212 35.8225 -18.5479 -166.416 TIMING: 215200 CPU: 652.935, 0.00294236/step Wall: 652.935, 0.00294236/step, 0.232773 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 215200 725.9913 2071.8242 1986.9987 106.9802 -206115.2761 17823.9818 124.3457 0.0000 34152.3021 -149122.8521 298.2605 -183275.1542 -149030.4212 299.5664 -130.6090 -94.2816 557154.8329 -36.3698 -36.2750 PRESSURE: 215240 -149.559 -172.73 13.448 -174.968 147.431 -136.894 -29.9089 16.2466 -80.6091 GPRESSURE: 215240 -97.405 -163.555 -9.43883 -302.851 171.917 -239.512 -11.0255 -47.1544 -45.9968 PRESSAVG: 215240 -55.3927 -150.266 26.2197 -130.248 147.713 -137.884 -36.779 12.8769 -63.0054 GPRESSAVG: 215240 -51.6346 -153.181 36.2721 -129.172 145.453 -147.405 -31.1435 20.1733 -63.882 TIMING: 215240 CPU: 653.053, 0.00294944/step Wall: 653.053, 0.00294944/step, 0.233301 hours remaining, 207.066406 MB of memory in use. ENERGY: 215240 722.3621 2087.7875 1971.0028 111.2394 -206139.2829 17736.6060 119.5409 0.0000 34317.8700 -149072.8743 299.7065 -183390.7442 -148975.5735 298.9533 -27.5791 9.5050 556405.2372 9.7715 9.9787 PRESSURE: 215280 31.4916 19.3648 103.435 18.3344 -354.04 -61.2765 10.682 125.175 -78.367 GPRESSURE: 215280 106.724 55.0797 36.4413 -91.854 -311.094 -34.2125 8.22729 69.7606 -103.456 PRESSAVG: 215280 45.2009 8.75198 31.9384 -2.5249 24.2452 -21.5623 -35.8447 152.465 58.3118 GPRESSAVG: 215280 44.9644 13.1884 29.8989 -6.3123 26.5222 -9.4466 -43.1891 144.407 57.0818 TIMING: 215280 CPU: 653.169, 0.00289981/step Wall: 653.169, 0.00289981/step, 0.229343 hours remaining, 207.066406 MB of memory in use. ENERGY: 215280 734.8257 2049.1446 2003.2217 108.0714 -205682.6217 17575.0074 116.2961 0.0000 33994.6498 -149101.4049 296.8837 -183096.0547 -149002.7773 298.4495 -133.6385 -102.6087 557830.4833 42.5860 42.8561 PRESSURE: 215320 -95.2831 73.8625 -13.9713 101.653 -95.3194 74.1746 -173.152 196.018 -311.998 GPRESSURE: 215320 -41.8814 117.505 -36.9849 39.1844 -97.1532 16.4858 -152.844 207.576 -265.665 PRESSAVG: 215320 167.527 -50.2333 87.4583 -33.7958 15.0984 -37.3013 -34.794 123.248 -125.388 GPRESSAVG: 215320 171.289 -41.2434 77.5441 -39.3023 8.93962 -50.5377 -30.3646 139.927 -121.954 TIMING: 215320 CPU: 653.285, 0.00290541/step Wall: 653.285, 0.00290541/step, 0.229753 hours remaining, 207.066406 MB of memory in use. ENERGY: 215320 738.2931 2049.8334 1984.9944 109.2459 -206107.7279 17784.2963 118.5990 0.0000 34252.3620 -149070.1038 299.1344 -183322.4658 -148965.1673 298.5860 -167.5335 -134.8999 557437.5054 19.0791 19.4249 PRESSURE: 215360 -35.0825 65.8653 0.487532 57.3076 -200.377 -113.617 -151.614 -116.806 -66.1909 GPRESSURE: 215360 -4.2547 154.908 -119.842 5.27707 -180.603 -95.0779 -91.8155 -110.408 -19.8218 PRESSAVG: 215360 -32.7246 125.275 20.0919 142.937 17.5842 -77.567 -145.742 -3.2776 -30.1723 GPRESSAVG: 215360 -41.2772 117.064 26.1212 159.234 30.0998 -69.3392 -141.866 -14.7768 -33.8945 TIMING: 215360 CPU: 653.402, 0.00293148/step Wall: 653.402, 0.00293148/step, 0.231782 hours remaining, 207.066406 MB of memory in use. ENERGY: 215360 751.2479 2069.9329 1974.4122 115.3179 -206315.2127 17845.9479 118.8377 0.0000 34334.7934 -149104.7226 299.8543 -183439.5161 -149000.8365 299.4123 -100.5500 -68.2265 557511.7593 -15.1042 -15.0240 PRESSURE: 215400 186.784 156.239 -46.6879 92.2654 -12.2608 327.516 -33.7619 155.45 -6.0743 GPRESSURE: 215400 245.147 124.163 -58.3958 24.1132 -3.66596 363.848 2.50246 99.4349 22.886 PRESSAVG: 215400 -40.7873 3.9582 -38.5042 -33.5082 -21.7744 42.1578 -107.523 -56.5025 81.4895 GPRESSAVG: 215400 -44.8501 -0.645493 -40.9736 -44.3604 -19.1036 38.8321 -107.332 -49.7704 82.9976 TIMING: 215400 CPU: 653.518, 0.00290046/step Wall: 653.518, 0.00290046/step, 0.229297 hours remaining, 207.066406 MB of memory in use. ENERGY: 215400 741.7443 2065.1847 2011.4219 127.4128 -206304.2900 17919.0026 118.3810 0.0000 34263.8210 -149057.3216 299.2345 -183321.1426 -148960.5069 298.8746 56.1495 88.1225 557557.1288 6.3092 6.3479 PRESSURE: 215440 -104.07 91.5269 -108.433 -24.4572 -57.5838 65.374 -95.0094 -207.627 73.1854 GPRESSURE: 215440 -90.7622 136.205 -13.6673 -44.593 0.0449058 159.954 -106.983 -260.214 90.3177 PRESSAVG: 215440 129.11 161.69 -68.8536 64.0245 -86.4634 92.7334 -44.2231 -140.382 2.92913 GPRESSAVG: 215440 134.665 166.726 -63.8182 61.0214 -87.4648 91.7067 -51.5393 -146.795 -0.88983 TIMING: 215440 CPU: 653.635, 0.00291096/step Wall: 653.635, 0.00291096/step, 0.230095 hours remaining, 207.066406 MB of memory in use. ENERGY: 215440 725.6023 2078.2647 1977.8181 110.9523 -206144.4434 17868.9232 119.6650 0.0000 34271.6360 -148991.5817 299.3027 -183263.2177 -148890.2312 299.9741 -29.4895 -0.1332 557694.8369 15.1920 15.4367 PRESSURE: 215480 -102.946 -18.6495 -145.96 -107.42 82.0836 199.489 -100.301 -95.2521 60.9394 GPRESSURE: 215480 -40.8962 4.99116 -150.559 -88.367 111.143 198.467 -58.5535 -70.5855 71.9149 PRESSAVG: 215480 5.2141 95.7879 -47.3294 -5.90115 -39.7095 107.341 -14.7867 -193.911 1.01452 GPRESSAVG: 215480 5.58649 93.1385 -44.603 2.23684 -45.905 110.908 -20.1519 -193.938 6.11466 TIMING: 215480 CPU: 653.75, 0.00289306/step Wall: 653.75, 0.00289307/step, 0.228649 hours remaining, 207.066406 MB of memory in use. ENERGY: 215480 733.6103 2080.8404 1967.5011 113.6624 -206202.0016 17991.3014 113.7406 0.0000 34239.1695 -148962.1760 299.0192 -183201.3454 -148868.6224 299.6905 13.3590 47.3873 556395.2563 -11.1603 -11.4013 PRESSURE: 215520 -21.2328 48.0376 25.8976 -36.9144 -188.983 90.086 105.006 -88.8629 -357.341 GPRESSURE: 215520 -48.7164 72.6098 40.656 -51.2898 -105.996 84.6777 103.403 -98.8391 -311.912 PRESSAVG: 215520 3.01561 64.2451 -21.2696 -35.4976 112.498 186.588 39.2197 -35.5941 -128.445 GPRESSAVG: 215520 2.75116 64.3965 -24.1369 -40.1324 112.139 182.091 38.63 -36.5535 -128.111 TIMING: 215520 CPU: 653.867, 0.00291885/step Wall: 653.867, 0.00291885/step, 0.230654 hours remaining, 207.066406 MB of memory in use. ENERGY: 215520 717.5113 2050.5454 1986.7786 126.3746 -205948.5648 17672.2661 119.9455 0.0000 34324.3557 -148950.7878 299.7631 -183275.1434 -148856.9505 298.9754 -189.1858 -155.5413 556789.5123 -4.3103 -4.4068 PRESSURE: 215560 4.03222 69.1961 -151.118 52.7746 -77.5326 13.048 -103.266 -44.6805 -157.859 GPRESSURE: 215560 45.0082 72.4081 -163.976 9.74482 -54.5449 8.72736 -121.221 -100.295 -105.188 PRESSAVG: 215560 47.7198 62.9261 -123.563 19.6865 44.6747 -33.5021 -56.079 -141.01 -159.886 GPRESSAVG: 215560 50.9066 53.1469 -134.228 24.9516 43.9798 -31.9383 -45.7854 -138.065 -162.557 TIMING: 215560 CPU: 653.984, 0.00293156/step Wall: 653.984, 0.00293155/step, 0.231625 hours remaining, 207.066406 MB of memory in use. ENERGY: 215560 766.6095 2059.2157 1994.6273 107.3237 -205960.4837 17778.6290 118.3295 0.0000 34231.0932 -148904.6559 298.9487 -183135.7491 -148807.1888 298.5295 -77.1198 -38.2415 556037.9497 -22.4970 -22.5567 PRESSURE: 215600 71.1208 67.5733 -53.3374 47.5116 107.986 103.811 -45.2925 130.09 125.122 GPRESSURE: 215600 106.199 108.544 -128.966 -33.7962 163.49 44.0915 12.1368 166.646 136.536 PRESSAVG: 215600 -18.9492 35.3117 -3.56027 20.6944 71.9697 121.193 8.89036 95.9987 -104.867 GPRESSAVG: 215600 -17.6361 47.1649 0.58854 8.24132 72.9312 121.682 7.24188 96.3758 -106.466 TIMING: 215600 CPU: 654.102, 0.0029302/step Wall: 654.102, 0.00293021/step, 0.231486 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 215600 744.7758 2107.7798 2009.8424 105.8217 -206246.6766 18032.7688 115.2327 0.0000 34242.1020 -148888.3533 299.0448 -183130.4553 -148785.6607 298.8528 101.4097 135.4082 556160.1121 -17.2821 -17.0570 PRESSURE: 215640 -93.3261 -40.378 0.650206 -51.3018 -27.8608 -6.23079 -0.938304 75.1155 32.6387 GPRESSURE: 215640 -71.9247 -42.7148 3.33578 -60.3919 10.1172 31.8584 39.2712 98.4975 79.6976 PRESSAVG: 215640 -39.7174 -35.6988 -46.2893 -43.3973 71.7234 -63.8746 -27.4792 3.10737 112.329 GPRESSAVG: 215640 -42.9136 -36.5056 -36.1936 -43.8425 75.3378 -65.3498 -31.9794 7.64729 112.288 TIMING: 215640 CPU: 654.218, 0.00291004/step Wall: 654.218, 0.00291004/step, 0.229861 hours remaining, 207.066406 MB of memory in use. ENERGY: 215640 720.7952 2091.4845 1970.2261 118.0264 -205970.5154 17736.0243 117.9930 0.0000 34197.7712 -149018.1947 298.6576 -183215.9658 -148918.4840 299.3483 -29.5160 5.9634 556250.0988 48.1115 48.2374 PRESSURE: 215680 -182.168 139.785 -111.02 111.131 -65.746 -76.2895 -107.062 59.363 -54.8605 GPRESSURE: 215680 -152.67 151.887 -67.2673 16.6498 -33.3284 -33.4823 -182.083 74.5426 -8.93737 PRESSAVG: 215680 -127.62 44.7897 -19.3567 9.91132 86.8596 -120.244 -31.5423 -7.5841 25.0575 GPRESSAVG: 215680 -122.177 46.6424 -14.7574 9.45746 83.9167 -120.17 -29.8868 -8.18055 23.4461 TIMING: 215680 CPU: 654.333, 0.00288391/step Wall: 654.333, 0.00288391/step, 0.227765 hours remaining, 207.066406 MB of memory in use. ENERGY: 215680 705.6220 2041.6141 1998.5377 103.7212 -205885.1134 17594.3719 114.8467 0.0000 34361.8686 -148964.5313 300.0907 -183326.3998 -148861.5784 299.4396 -100.9248 -64.9785 556205.9126 -5.2342 -4.9382 PRESSURE: 215720 -55.5453 179.616 25.8788 144.168 207.532 -92.316 12.8645 -12.7156 188.261 GPRESSURE: 215720 -20.2748 257.692 60.5379 95.1654 174.049 -47.8228 -41.6531 9.86704 285.615 PRESSAVG: 215720 -151.328 109.228 -9.47371 85.0253 17.1638 -41.4731 -6.67966 54.0591 62.1758 GPRESSAVG: 215720 -151.108 100.843 -16.7129 98.6629 14.1089 -36.4692 -5.2246 50.1082 65.9593 TIMING: 215720 CPU: 654.449, 0.00289219/step Wall: 654.449, 0.00289219/step, 0.228386 hours remaining, 207.066406 MB of memory in use. ENERGY: 215720 706.0329 2093.0875 2001.1083 128.2267 -205970.6359 17818.1915 121.2249 0.0000 34149.3058 -148953.4581 298.2344 -183102.7639 -148866.6030 299.1410 113.4159 146.4629 555960.1328 -23.9962 -23.6798 PRESSURE: 215760 -261.141 125.88 -89.715 90.7412 -31.7309 -30.7398 -144.537 -27.4633 76.5253 GPRESSURE: 215760 -179.599 36.984 -157.758 127.904 25.8073 -4.64108 -40.2825 -81.3068 48.456 PRESSAVG: 215760 -85.2855 5.73544 25.0572 -22.9513 39.8031 -123.232 4.04071 -88.9332 62.1525 GPRESSAVG: 215760 -86.7933 2.70413 18.2889 -17.8 45.7483 -118.978 9.56448 -90.3584 57.5132 TIMING: 215760 CPU: 654.564, 0.00287875/step Wall: 654.564, 0.00287875/step, 0.227293 hours remaining, 207.066406 MB of memory in use. ENERGY: 215760 713.1703 2117.9746 1975.0395 117.3239 -205748.2194 17539.7516 120.5087 0.0000 34212.3318 -148952.1188 298.7848 -183164.4506 -148851.7657 299.4744 -72.1157 -35.1117 556983.9866 5.5567 5.4894 PRESSURE: 215800 -189.444 166.544 69.0166 105.069 -93.8688 -155.907 28.8449 -55.9482 192.984 GPRESSURE: 215800 -127.216 116.23 115.55 128.222 -65.9397 -164.537 -37.2611 -42.8574 199.32 PRESSAVG: 215800 30.5485 89.1569 12.6601 34.7172 14.1406 -140.286 -52.2191 -98.6224 66.053 GPRESSAVG: 215800 28.5218 97.2679 18.4101 18.1687 13.4992 -143.589 -64.368 -99.9973 67.7934 TIMING: 215800 CPU: 654.679, 0.0028685/step Wall: 654.679, 0.0028685/step, 0.226452 hours remaining, 207.066406 MB of memory in use. ENERGY: 215800 706.0181 2101.4091 1980.4942 119.7946 -206240.0043 17982.5296 116.2747 0.0000 34225.7294 -149007.7546 298.9018 -183233.4840 -148911.8422 298.9946 -30.1095 2.0545 557231.1125 36.9140 36.6048 PRESSURE: 215840 -68.8927 -3.41222 -155.932 -39.4109 -122.456 -103.349 -142.155 0.290974 246.818 GPRESSURE: 215840 -68.205 4.30363 -152.865 -59.9489 -15.5309 -118.167 -115.793 -35.8858 248.574 PRESSAVG: 215840 -114.013 -23.9821 24.3869 -78.7898 -53.6793 -165.713 19.9422 -50.2593 74.7157 GPRESSAVG: 215840 -111.595 -28.1209 25.6199 -70.6179 -49.9584 -170.849 25.4672 -41.9507 68.4576 TIMING: 215840 CPU: 654.793, 0.00286369/step Wall: 654.793, 0.00286369/step, 0.226041 hours remaining, 207.066406 MB of memory in use. ENERGY: 215840 704.0629 2075.7056 1979.4129 123.2757 -206009.8053 17769.5347 111.4316 0.0000 34208.1318 -149038.2501 298.7481 -183246.3819 -148940.3343 298.7678 18.4897 54.9462 556761.0545 -30.9922 -31.0319 PRESSURE: 215880 -174.869 -99.5593 -146.492 -99.6682 274.599 30.0613 -128.706 57.6022 -289.259 GPRESSURE: 215880 -94.3246 -42.4866 -95.4775 -36.6719 277.236 60.3071 -235.783 -21.9436 -275.195 PRESSAVG: 215880 -70.6521 -29.207 -46.9492 -45.9778 144.477 -67.0105 -32.2819 1.84869 63.0642 GPRESSAVG: 215880 -73.1908 -21.7622 -48.4801 -48.6031 141.456 -55.5536 -28.8762 -16.3371 68.8709 TIMING: 215880 CPU: 654.912, 0.00295455/step Wall: 654.912, 0.00295454/step, 0.233179 hours remaining, 207.066406 MB of memory in use. ENERGY: 215880 723.3737 2052.0841 1973.6858 111.3918 -205952.9266 17681.3912 100.5855 0.0000 34302.0317 -149008.3828 299.5682 -183310.4144 -148904.5038 299.9873 -63.1764 -30.7614 557201.3558 45.6298 45.7122 PRESSURE: 215920 -105.475 -244.338 -5.78568 -239.168 11.5647 -20.3143 70.8009 -20.0188 -262.635 GPRESSURE: 215920 -76.8454 -232.453 48.4917 -278.674 59.5856 39.5812 30.2208 -102.306 -233.538 PRESSAVG: 215920 -7.53679 -53.6146 -95.6425 -46.9576 82.1985 -2.89166 -53.4573 9.21033 32.8622 GPRESSAVG: 215920 -6.77684 -60.7387 -91.6463 -51.4213 79.0006 -6.60562 -55.5197 22.3915 34.8058 TIMING: 215920 CPU: 655.028, 0.00291912/step Wall: 655.028, 0.00291913/step, 0.230352 hours remaining, 207.066406 MB of memory in use. ENERGY: 215920 727.9585 2098.1274 2011.4670 121.7210 -206131.5111 17749.9755 112.3103 0.0000 34356.7979 -148953.1536 300.0465 -183309.9515 -148850.6511 299.6007 -118.8485 -83.5991 557662.5584 35.8413 35.6765 PRESSURE: 215960 -114.528 -163.36 -279.425 -146.481 65.2877 -46.2533 -189.624 -63.6819 18.2909 GPRESSURE: 215960 -53.6287 -90.1386 -323.197 -152.786 88.2824 -74.6958 -100.102 -75.0835 35.4453 PRESSAVG: 215960 -136.568 -24.2125 -68.3561 -16.0765 139.052 -22.2126 31.6084 -38.3072 -24.6579 GPRESSAVG: 215960 -140.248 -19.1143 -70.6834 -16.5467 147.206 -25.0952 31.6979 -36.3911 -28.6669 TIMING: 215960 CPU: 655.145, 0.00291371/step Wall: 655.145, 0.00291371/step, 0.229892 hours remaining, 207.066406 MB of memory in use. ENERGY: 215960 734.1005 2103.1359 1990.2836 98.0825 -206138.5688 17889.7972 118.0839 0.0000 34281.6019 -148923.4833 299.3898 -183205.0852 -148825.2030 298.8785 -10.3164 23.3663 557337.3290 -7.3916 -7.2363 PRESSURE: 216000 -300.991 33.0614 -123.449 -2.8895 -390.522 187.146 -68.9571 89.6439 -432.202 GPRESSURE: 216000 -244.613 113.321 -161.408 -62.2068 -378.671 234.982 -26.6242 88.0396 -401.465 PRESSAVG: 216000 -146.834 -26.2317 -83.1244 -29.0609 36.8818 36.0452 -12.1426 -7.87415 -68.8243 GPRESSAVG: 216000 -150.32 -28.231 -87.9175 -27.4111 39.0585 26.1707 -13.2306 -5.43316 -66.9409 TIMING: 216000 CPU: 655.262, 0.00293405/step Wall: 655.262, 0.00293405/step, 0.231464 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 216000 720.6739 2049.1026 2002.6139 127.6648 -205475.8563 17287.4878 113.6231 0.0000 34239.9166 -148934.7735 299.0257 -183174.6901 -148838.8574 299.1300 -374.5719 -341.5833 557668.0112 -59.5921 -59.4008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 216000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 216000 WRITING COORDINATES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 216000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 216040 83.1374 -32.2213 -31.5634 -104.507 106.991 -99.6691 -74.6577 -155.673 -44.2179 GPRESSURE: 216040 73.6542 -17.4772 -113.65 -159.444 227.356 -66.5036 -12.4713 -181.73 -63.4786 PRESSAVG: 216040 29.3978 -43.6786 -3.38625 -112.917 73.4914 135.631 -6.89818 42.5891 2.31943 GPRESSAVG: 216040 33.9937 -47.8892 -5.58581 -109.769 67.3805 142.432 -4.1718 30.1317 1.35589 TIMING: 216040 CPU: 655.441, 0.00445662/step Wall: 655.441, 0.00445662/step, 0.351528 hours remaining, 207.191406 MB of memory in use. ENERGY: 216040 729.6292 2042.0095 2004.3375 114.0197 -206223.5505 18012.2891 109.8736 0.0000 34285.5366 -148925.8553 299.4241 -183211.3919 -148830.8925 299.6212 48.6369 79.1773 555490.9542 35.0695 34.2433 PRESSURE: 216080 127.7 88.5804 60.9713 17.5392 -18.7202 -25.8065 48.7395 -21.9038 262.188 GPRESSURE: 216080 148.793 107.243 16.0827 -30.8234 40.3427 98.4114 7.90293 -99.2079 273.872 PRESSAVG: 216080 -8.76056 77.8631 17.6935 14.7588 39.4547 -73.9249 10.5079 -87.0876 17.5743 GPRESSAVG: 216080 -8.10988 84.5554 14.642 15.1616 31.9155 -69.816 11.4507 -86.2343 23.2756 TIMING: 216080 CPU: 655.558, 0.0029323/step Wall: 655.558, 0.0029323/step, 0.231261 hours remaining, 207.191406 MB of memory in use. ENERGY: 216080 696.0902 2076.1696 1989.7210 104.4922 -206004.7462 17839.9374 111.3940 0.0000 34292.6447 -148894.2971 299.4862 -183186.9419 -148802.0177 299.7267 123.7227 154.3360 556056.3592 16.0895 15.6938 PRESSURE: 216120 56.3868 206.832 84.169 190.073 338.78 -34.5113 136.342 0.75394 339.75 GPRESSURE: 216120 48.3893 263.361 57.9461 148.225 402.208 -156.136 184.041 15.7994 380.864 PRESSAVG: 216120 30.7139 59.1738 141.228 2.69104 35.729 -48.8693 136.973 -18.0067 56.6242 GPRESSAVG: 216120 32.4487 58.4265 148.726 1.35539 39.5295 -56.2215 143.509 -14.0559 52.6523 TIMING: 216120 CPU: 655.674, 0.00290306/step Wall: 655.674, 0.00290306/step, 0.228922 hours remaining, 207.191406 MB of memory in use. ENERGY: 216120 725.6675 2104.5479 1985.8837 117.4826 -206461.6887 18169.2159 119.7822 0.0000 34366.8855 -148872.2234 300.1346 -183239.1089 -148774.7069 299.2511 244.9721 277.1537 555437.9826 41.0224 41.5435 PRESSURE: 216160 -167.455 -24.9881 -62.6597 14.9069 123.78 -26.9614 3.1488 34.975 73.0412 GPRESSURE: 216160 -111.23 5.53813 -92.1863 -72.3298 138.421 -47.6226 -5.77362 6.35453 101.676 PRESSAVG: 216160 -145.362 39.0809 -28.4276 58.2558 121.921 22.3242 45.4729 52.0538 67.8702 GPRESSAVG: 216160 -145.947 39.5676 -33.6186 51.3179 122.27 20.0519 39.1828 61.8248 67.2019 TIMING: 216160 CPU: 655.79, 0.00290191/step Wall: 655.79, 0.00290191/step, 0.228799 hours remaining, 207.191406 MB of memory in use. ENERGY: 216160 748.5268 2096.8339 2003.1674 117.5265 -206104.5705 17847.7127 124.7802 0.0000 34364.1762 -148801.8467 300.1109 -183166.0229 -148705.1345 300.5180 9.7888 42.9557 556344.0921 14.8097 14.5083 PRESSURE: 216200 -227.048 2.40303 -353.396 102.634 -47.3029 145.009 -230.326 206.758 -211.185 GPRESSURE: 216200 -223.713 5.06963 -290.264 72.888 -10.1375 10.4626 -208.891 186.945 -152.966 PRESSAVG: 216200 -33.4582 8.96827 -137.567 81.1208 99.6295 -69.7027 -43.1704 14.3227 -29.3572 GPRESSAVG: 216200 -30.3203 2.65419 -126.16 92.1212 96.2064 -63.7977 -49.1325 -1.3482 -28.1072 TIMING: 216200 CPU: 655.906, 0.00288707/step Wall: 655.906, 0.00288707/step, 0.227597 hours remaining, 207.191406 MB of memory in use. ENERGY: 216200 715.6740 2131.9188 1992.9363 103.7136 -205502.4579 17405.1161 122.7899 0.0000 34234.1603 -148796.1489 298.9754 -183030.3092 -148699.1815 299.4691 -161.8451 -128.9388 557914.1958 12.2714 12.5930 PRESSURE: 216240 -241.83 -82.9366 -86.3943 40.2302 211.641 -12.9341 -5.72852 -48.2885 52.1622 GPRESSURE: 216240 -253.299 -19.9278 -131.373 34.8353 272.612 2.51889 45.4314 60.6897 103.302 PRESSAVG: 216240 -122.857 -102.016 -66.0784 7.78322 170.205 -38.7819 38.4441 -20.4226 -67.9668 GPRESSAVG: 216240 -128.318 -102.088 -79.1597 8.31641 172.808 -33.3468 42.2642 -8.04061 -64.6806 TIMING: 216240 CPU: 656.022, 0.00289981/step Wall: 656.022, 0.00289981/step, 0.228569 hours remaining, 207.191406 MB of memory in use. ENERGY: 216240 739.6277 2053.9953 2016.1301 120.7083 -206101.3214 17873.9854 112.7727 0.0000 34467.9263 -148716.1756 301.0170 -183184.1019 -148623.1825 299.6597 7.3243 40.8720 557018.9616 -6.8731 -6.7301 PRESSURE: 216280 164.586 -103.668 7.23217 8.4442 289.704 -139.572 1.78844 -172.005 139.39 GPRESSURE: 216280 209.612 -85.7583 -43.418 82.8812 372.678 -77.0347 92.7 -200.715 118.41 PRESSAVG: 216280 -148.49 -13.7539 -41.4188 101.582 83.9395 -58.774 -16.4884 -103.282 22.7057 GPRESSAVG: 216280 -146.993 -19.3089 -36.0139 99.241 82.8421 -62.1018 -18.997 -117.989 23.0348 TIMING: 216280 CPU: 656.138, 0.0029142/step Wall: 656.138, 0.0029142/step, 0.229671 hours remaining, 207.191406 MB of memory in use. ENERGY: 216280 725.3542 2046.4761 1983.0019 125.6165 -206120.3516 18053.6952 116.4983 0.0000 34325.3805 -148744.3289 299.7721 -183069.7094 -148653.2879 300.2728 197.8933 233.5667 557193.8191 -13.9484 -13.7053 LDB: ============= START OF LOAD BALANCING ============== 659.548 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 659.548 LDB: =============== DONE WITH MIGRATION ================ 659.55 PRESSURE: 216320 296.91 33.3204 3.63048 75.7735 -34.8331 70.3481 69.0392 145.756 28.0729 GPRESSURE: 216320 295.084 29.3065 -41.9901 74.4781 38.9265 51.5787 112.021 106.417 46.6055 PRESSAVG: 216320 118.999 -52.5143 -16.317 29.9604 -7.71125 -25.1002 14.6237 -15.2724 -23.0114 GPRESSAVG: 216320 124.42 -50.0269 -14.5885 31.1785 -10.5124 -30.551 19.5187 -8.52 -25.9225 TIMING: 216320 CPU: 656.257, 0.0029828/step Wall: 656.257, 0.0029828/step, 0.235045 hours remaining, 205.015625 MB of memory in use. ENERGY: 216320 719.5927 2026.7572 1986.4378 116.5676 -206009.6146 17916.6220 126.5625 0.0000 34369.5400 -148747.5348 300.1577 -183117.0749 -148653.5217 299.7538 96.7167 126.8721 557511.4482 29.4255 29.3283 PRESSURE: 216360 -37.4467 38.0704 23.4509 -7.38775 -70.8141 116.296 62.9373 233.443 27.9758 GPRESSURE: 216360 7.70601 43.4775 -41.1165 -14.7064 5.59659 73.1121 116.382 211.829 -0.416491 PRESSAVG: 216360 -8.20671 -41.0623 -42.5772 -39.5678 -62.2781 -24.4946 13.7827 78.2162 50.5017 GPRESSAVG: 216360 -15.5643 -34.1176 -42.6514 -38.9792 -55.9081 -26.7829 8.00052 79.5284 51.7611 TIMING: 216360 CPU: 656.374, 0.00291201/step Wall: 656.374, 0.00291202/step, 0.229435 hours remaining, 205.015625 MB of memory in use. ENERGY: 216360 769.4726 2052.3259 1965.4529 114.5708 -205833.7610 17721.8438 124.9053 0.0000 34379.9519 -148705.2377 300.2487 -183085.1896 -148601.9872 300.7610 -26.7617 4.2954 557918.5639 -6.6610 -6.5704 LDB: ============= START OF LOAD BALANCING ============== 659.842 LDB: Largest compute 4827 load 0.028482 is 24.2% of average load 0.117630 LDB: Average compute 0.001717 is 1.5% of average load 0.117630 LDB: TIME 659.845 LOAD: AVG 0.11763 MAX 0.160746 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.016 MB LDB: TIME 659.845 LOAD: AVG 0.11763 MAX 0.160746 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.016 MB LDB: TIME 659.845 LOAD: AVG 0.11763 MAX 0.160746 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.016 MB LDB: ============== END OF LOAD BALANCING =============== 659.847 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 659.851 PRESSURE: 216400 256.453 45.3779 -92.8681 -7.51872 52.3449 -139.634 -35.1087 -57.5761 116.092 GPRESSURE: 216400 212.364 66.076 -154.717 20.9749 90.3728 -181.539 -17.6328 -87.556 216.431 PRESSAVG: 216400 42.5698 28.3603 -38.1453 -19.2627 -80.3324 -7.24102 24.1336 86.6263 -124.25 GPRESSAVG: 216400 42.5132 30.7758 -42.2247 -30.6015 -83.2237 -12.8394 35.8466 89.0725 -120.865 TIMING: 216400 CPU: 656.5, 0.00314977/step Wall: 656.5, 0.00314977/step, 0.248132 hours remaining, 205.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 216400 716.9790 2114.4469 1993.2464 122.0229 -206078.9244 17949.9634 121.7959 0.0000 34409.0426 -148651.4274 300.5027 -183060.4699 -148561.3637 300.5233 141.6301 173.0559 556736.8922 -54.0044 -53.8585 PRESSURE: 216440 187.158 -157.962 0.832639 -217.2 -163.376 38.3805 -55.3469 79.8252 -152.857 GPRESSURE: 216440 230.102 -185.488 30.3392 -187.908 -104.834 -89.9976 -56.0222 163.184 -160.907 PRESSAVG: 216440 68.8771 5.05166 -35.6343 -61.1694 -47.7149 -116.386 -30.9992 -42.8335 106.268 GPRESSAVG: 216440 69.2498 3.43499 -41.9654 -60.9017 -49.1853 -118.174 -31.0146 -41.4371 107.417 TIMING: 216440 CPU: 656.618, 0.00294516/step Wall: 656.618, 0.00294516/step, 0.23198 hours remaining, 205.390625 MB of memory in use. ENERGY: 216440 743.4604 2079.7285 2001.6251 121.7479 -205336.2906 17500.3980 117.6036 0.0000 34173.9354 -148597.7917 298.4495 -182771.7272 -148502.9581 299.8705 -43.0250 -11.8796 558114.7467 42.4767 42.4939 PRESSURE: 216480 153.852 -29.5628 -40.5671 -55.2406 52.0744 -34.6515 -89.2834 -27.2247 93.8312 GPRESSURE: 216480 176.433 -52.4439 17.0898 -30.1608 86.6934 -91.0235 -126.112 -62.9465 137.285 PRESSAVG: 216480 163.442 -46.037 43.8648 -90.3963 -44.3507 75.675 -16.0865 96.5956 -130.512 GPRESSAVG: 216480 165.556 -52.2886 57.6887 -72.4764 -43.5842 81.2247 -27.879 90.5665 -131.723 TIMING: 216480 CPU: 656.733, 0.00289463/step Wall: 656.733, 0.00289463/step, 0.227968 hours remaining, 205.390625 MB of memory in use. ENERGY: 216480 741.4177 2095.1816 2010.6547 97.0909 -205846.4192 17909.4380 120.5472 0.0000 34204.8742 -148667.2149 298.7197 -182872.0891 -148571.8363 299.9534 99.9193 133.4705 557725.1773 -3.8070 -3.2504 PRESSURE: 216520 -353.211 82.3577 250.727 75.3262 -126.336 36.5983 139.208 21.7764 -237.783 GPRESSURE: 216520 -319.983 111.073 260.309 45.422 -106.999 -8.10651 173.153 30.8722 -190.334 PRESSAVG: 216520 -133.045 33.2114 5.38979 25.2198 121.129 -60.4276 -81.9667 -55.0552 -23.68 GPRESSAVG: 216520 -127.376 37.6183 4.72395 17.2246 120.074 -68.1249 -72.0385 -51.2126 -28.6865 TIMING: 216520 CPU: 656.851, 0.00293954/step Wall: 656.851, 0.00293954/step, 0.231473 hours remaining, 205.390625 MB of memory in use. ENERGY: 216520 775.8300 2073.7048 1991.3432 108.1795 -205689.2670 17597.0220 111.2041 0.0000 34344.0373 -148687.9461 299.9350 -183031.9834 -148594.1010 299.6697 -239.1097 -205.7723 557818.4991 -11.8655 -11.9962 PRESSURE: 216560 82.3209 -203.931 -28.1218 -190.083 141.787 58.2105 -70.2601 -29.2795 39.896 GPRESSURE: 216560 107.836 -134.888 29.0145 -158.544 177.819 50.8512 -19.8321 -90.2296 76.3441 PRESSAVG: 216560 -26.2426 -37.2072 154.813 -38.156 119.718 32.6909 89.1266 -23.1726 -35.5436 GPRESSAVG: 216560 -28.5107 -38.6268 144.89 -44.311 122.364 38.0597 88.9848 -17.5691 -34.5272 TIMING: 216560 CPU: 656.967, 0.00289121/step Wall: 656.967, 0.00289121/step, 0.227635 hours remaining, 205.390625 MB of memory in use. ENERGY: 216560 728.8655 2024.5286 1989.1837 105.9522 -205924.9016 17866.6400 114.4016 0.0000 34361.4657 -148733.8643 300.0872 -183095.3301 -148637.3585 300.5450 88.0012 120.6663 557426.2673 19.3106 19.7755 PRESSURE: 216600 1.12195 -14.2138 -26.678 56.3039 146.479 -58.0081 -0.66971 -141.002 -53.3647 GPRESSURE: 216600 55.9182 -96.1931 -36.879 63.3533 219.463 -15.4328 34.771 -68.6431 -78.5269 PRESSAVG: 216600 47.7947 -72.7966 -6.80108 -29.1347 -34.3724 124.539 -8.08695 35.251 -17.365 GPRESSAVG: 216600 44.0697 -80.9262 -2.4999 -19.9951 -33.2716 129.433 -8.64833 34.148 -15.0965 TIMING: 216600 CPU: 657.082, 0.00288637/step Wall: 657.082, 0.00288638/step, 0.227222 hours remaining, 205.390625 MB of memory in use. ENERGY: 216600 745.7872 2060.9989 1962.1859 117.9721 -205863.6199 17783.3860 115.8702 0.0000 34421.4261 -148655.9933 300.6109 -183077.4194 -148550.8999 300.1551 31.4122 65.6181 557465.4808 -1.3143 -1.4328 PRESSURE: 216640 -36.4308 -295.351 -37.8854 -233.847 -129.678 44.8064 -40.4256 45.6389 58.1015 GPRESSURE: 216640 24.0633 -304.36 -43.0446 -211.14 -72.8756 -71.1667 -68.7608 66.4689 44.7401 PRESSAVG: 216640 8.73328 -86.8565 -3.54159 -14.5469 -43.5801 -23.8811 -10.5288 -52.3173 21.7915 GPRESSAVG: 216640 8.55509 -80.2663 2.68047 -16.8814 -41.1823 -30.4185 -23.9468 -57.7593 20.8649 TIMING: 216640 CPU: 657.196, 0.00285837/step Wall: 657.196, 0.00285837/step, 0.224985 hours remaining, 205.390625 MB of memory in use. ENERGY: 216640 749.6185 2069.2758 1961.2820 111.2115 -205939.4994 17811.0886 108.0062 0.0000 34501.6954 -148627.3213 301.3119 -183129.0167 -148535.5213 301.0626 -36.0025 -1.3574 557361.1619 -4.3518 -3.9208 PRESSURE: 216680 71.7856 29.0371 -73.0334 -23.5915 -155.509 -80.359 -59.0062 -10.3565 236.273 GPRESSURE: 216680 100.692 -18.7351 -77.1869 -37.0549 -69.0259 -142.216 -58.7451 -69.7981 221.673 PRESSAVG: 216680 41.8342 -44.5889 -78.8159 -36.8367 -94.295 45.5806 -75.2577 56.4981 66.9663 GPRESSAVG: 216680 43.7584 -38.7526 -83.4077 -38.0605 -89.5212 54.6518 -54.2383 47.4344 60.3502 TIMING: 216680 CPU: 657.314, 0.00292713/step Wall: 657.314, 0.00292713/step, 0.230365 hours remaining, 205.390625 MB of memory in use. ENERGY: 216680 752.0240 2063.3775 1985.4748 112.8548 -206037.5920 17858.0156 112.6062 0.0000 34402.6045 -148750.6344 300.4465 -183153.2389 -148648.6748 300.3675 50.8500 84.4466 556210.1086 4.8351 4.8625 PRESSURE: 216720 131.148 -36.8949 17.7939 -183.405 -136.186 -96.2489 5.63125 61.7663 292.538 GPRESSURE: 216720 194.793 -6.56646 42.3275 -240.509 -117.561 -190.584 91.0339 89.2155 307.009 PRESSAVG: 216720 -5.90569 9.25301 -66.1338 -104.107 -154.523 -18.011 -61.898 112.899 199.164 GPRESSAVG: 216720 -5.90529 3.70783 -67.0303 -104.925 -159.946 -32.3569 -72.4013 114.471 204.283 TIMING: 216720 CPU: 657.431, 0.00293994/step Wall: 657.431, 0.00293994/step, 0.231341 hours remaining, 205.390625 MB of memory in use. ENERGY: 216720 755.9229 2055.9427 1981.4230 116.4988 -205987.7559 17733.0666 110.1039 0.0000 34523.9178 -148710.8801 301.5060 -183234.7979 -148611.1570 300.5215 95.8332 128.0804 556104.1031 12.9117 12.8107 PRESSURE: 216760 -66.8116 173.841 92.3337 2.94027 -105.211 -222.552 15.6687 -25.1606 -232.197 GPRESSURE: 216760 -29.1172 177.023 72.6 10.9474 -104.926 -229.801 14.2778 16.3673 -178.304 PRESSAVG: 216760 84.8937 135.239 84.2247 -30.8029 -87.3662 -165.827 29.9937 26.0128 -93.5151 GPRESSAVG: 216760 90.1861 139.268 80.8694 -30.3695 -93.5154 -166.147 30.1023 39.3825 -91.9116 TIMING: 216760 CPU: 657.547, 0.00289748/step Wall: 657.547, 0.00289748/step, 0.227967 hours remaining, 205.390625 MB of memory in use. ENERGY: 216760 735.8236 2005.5664 1960.6950 112.0726 -205384.6505 17499.1504 110.4909 0.0000 34406.1183 -148554.7333 300.4772 -182960.8516 -148448.7481 300.2173 -134.7401 -104.1156 556651.2889 -31.9959 -31.7470 PRESSURE: 216800 245.397 60.1695 172.214 -41.6506 186.568 0.760563 86.1508 172.629 2.54301 GPRESSURE: 216800 276.213 49.1364 205.492 95.8239 167.714 9.16377 89.7666 137.629 90.3404 PRESSAVG: 216800 54.5284 124.144 182.976 -17.3268 45.3458 -144.057 101.105 37.2956 -141.441 GPRESSAVG: 216800 52.7108 121.609 174.45 -19.8783 52.127 -127.48 110.016 20.1572 -146.643 TIMING: 216800 CPU: 657.663, 0.00289905/step Wall: 657.663, 0.00289905/step, 0.228059 hours remaining, 205.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 216800 708.3990 2044.6669 1986.2932 118.4578 -205693.9072 17742.8212 111.0481 0.0000 34471.5254 -148510.6956 301.0484 -182982.2210 -148413.3182 300.8412 144.8360 178.0889 556520.6242 -13.8556 -13.9351 PRESSURE: 216840 -88.5617 0.0579296 204.179 -34.8667 -5.35735 -127.335 100.957 -19.8293 -13.9646 GPRESSURE: 216840 -21.3726 -8.99734 199.604 -105.11 -2.20266 -82.1851 140.398 -29.4741 15.1201 PRESSAVG: 216840 25.8103 41.4177 109.972 -13.3616 36.0169 -33.6035 6.22168 105.291 -3.73507 GPRESSAVG: 216840 27.1063 48.1356 113.952 -18.718 34.8388 -38.331 6.38838 114.881 -3.18857 TIMING: 216840 CPU: 657.78, 0.00293151/step Wall: 657.78, 0.00293151/step, 0.23058 hours remaining, 205.390625 MB of memory in use. ENERGY: 216840 750.3200 2130.5215 1960.7251 117.9285 -206012.0482 17751.5358 105.2714 0.0000 34638.3604 -148557.3855 302.5054 -183195.7459 -148459.8281 301.4472 -35.9612 -2.8184 557032.2139 19.3640 19.5855 PRESSURE: 216880 -131.416 -7.22617 36.6658 -8.66696 0.641679 -169.568 -10.9685 -114.353 25.4057 GPRESSURE: 216880 -87.2395 -47.3874 43.5718 52.7299 17.5989 -107.364 61.0364 -81.5718 56.6635 PRESSAVG: 216880 -46.1148 10.073 29.9296 -12.476 73.22 -99.4424 -39.9333 -19.6366 105.429 GPRESSAVG: 216880 -50.244 -2.27981 30.6339 1.32428 78.6296 -96.8972 -49.0002 -15.1376 104.4 TIMING: 216880 CPU: 657.897, 0.00291403/step Wall: 657.897, 0.00291403/step, 0.229172 hours remaining, 205.539062 MB of memory in use. ENERGY: 216880 692.3127 2031.6223 1978.6765 117.5295 -205995.0852 17828.8650 114.2525 0.0000 34606.6711 -148625.1555 302.2287 -183231.8266 -148529.1820 301.4729 -35.1230 -4.3257 557746.6188 44.1780 44.2618 PRESSURE: 216920 -78.2862 -3.47921 -41.658 -2.94755 258.33 -92.97 -63.3059 -75.051 47.1604 GPRESSURE: 216920 -45.5796 71.8829 -105.537 7.56007 285.139 -37.9619 31.1507 -208.538 89.2526 PRESSAVG: 216920 -86.4866 68.5996 52.5181 67.9348 64.4137 -84.261 5.4315 -30.7284 -38.3992 GPRESSAVG: 216920 -86.3599 70.7913 54.882 60.6934 62.3438 -87.8282 4.60637 -40.3003 -36.1667 TIMING: 216920 CPU: 658.014, 0.00292313/step Wall: 658.014, 0.00292313/step, 0.229855 hours remaining, 205.539062 MB of memory in use. ENERGY: 216920 694.0468 2064.1912 1990.0979 112.3704 -205793.1221 17832.8535 121.9512 0.0000 34395.6729 -148581.9382 300.3860 -182977.6111 -148477.9775 301.1407 75.7347 109.6040 557847.9414 -20.1574 -20.0609 PRESSURE: 216960 115.119 332.037 35.0663 333.378 397.981 144.047 13.9106 94.3577 -29.3556 GPRESSURE: 216960 143.872 382.735 83.6169 225.603 365.112 106.899 -34.48 96.254 72.5514 PRESSAVG: 216960 -21.7858 120.493 -13.3274 117.356 246.552 -59.819 -15.1336 -67.2536 -97.2095 GPRESSAVG: 216960 -15.0977 116.523 -8.13754 117.492 236.03 -59.7528 -19.912 -60.4853 -95.5286 TIMING: 216960 CPU: 658.132, 0.0029507/step Wall: 658.132, 0.0029507/step, 0.231991 hours remaining, 205.539062 MB of memory in use. ENERGY: 216960 762.6712 2101.9238 2011.2377 125.4509 -206254.4345 18133.8885 120.9492 0.0000 34375.1034 -148623.2097 300.2063 -182998.3131 -148527.3322 300.8307 161.2482 193.8450 557192.6223 42.5188 41.8011 PRESSURE: 217000 43.8061 -7.0394 54.3907 -36.4708 215.603 -49.1475 -79.1332 -124.334 112.532 GPRESSURE: 217000 98.0725 15.0768 150.922 35.8892 266.755 16.1247 -195.737 -195.933 126.999 PRESSAVG: 217000 -88.4915 105.785 48.5621 92.915 99.1239 27.3295 -29.7968 -49.8036 16.0321 GPRESSAVG: 217000 -93.527 113.311 39.8038 95.0198 104.476 34.9511 -19.1895 -54.3466 16.0546 TIMING: 217000 CPU: 658.25, 0.00296454/step Wall: 658.25, 0.00296454/step, 0.233046 hours remaining, 205.539062 MB of memory in use. ENERGY: 217000 707.3704 2054.8103 2018.4248 108.4618 -205975.9486 17866.6315 119.3475 0.0000 34445.8695 -148655.0327 300.8243 -183100.9022 -148567.2484 301.0569 123.9804 163.9419 557110.5941 8.8882 9.0011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 217000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 217000 WRITING COORDINATES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 217000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 217040 235.668 2.43359 106.881 -31.3098 145.777 -39.0738 -51.9413 -79.6407 108.451 GPRESSURE: 217040 322.087 -12.5852 121.017 -11.6354 114.225 11.0288 -129.52 -115.793 137.951 PRESSAVG: 217040 51.792 23.5829 69.3411 -9.92908 -25.8806 5.50674 -86.6317 -67.232 -21.1534 GPRESSAVG: 217040 47.0878 30.5157 85.0885 -20.284 -24.1028 4.92766 -96.1189 -69.2657 -19.2189 TIMING: 217040 CPU: 658.537, 0.00715729/step Wall: 658.537, 0.00715729/step, 0.562563 hours remaining, 205.539062 MB of memory in use. ENERGY: 217040 693.4494 2087.3356 1989.2765 125.0431 -205788.8371 17829.0904 111.0110 0.0000 34252.6817 -148700.9494 299.1372 -182953.6311 -148604.2131 299.6355 163.2986 191.4209 557000.9577 1.5860 1.2554 PRESSURE: 217080 103.695 -114.854 -22.8595 -119.784 -45.1657 212.801 -164.921 139.116 226.262 GPRESSURE: 217080 235.623 -36.2586 10.5735 -101.338 -52.4982 53.3759 -114.391 163.202 206.853 PRESSAVG: 217080 -28.3317 -13.6541 18.4255 -35.8754 53.4108 93.2818 -145.977 47.1639 -45.5763 GPRESSAVG: 217080 -20.45 -28.535 14.3516 -26.1208 51.7795 85.4042 -137.751 66.1957 -51.9993 TIMING: 217080 CPU: 658.655, 0.00295829/step Wall: 658.655, 0.00295829/step, 0.232489 hours remaining, 205.539062 MB of memory in use. ENERGY: 217080 698.3859 2069.3849 1977.7680 126.2543 -205647.5039 17795.1882 110.7458 0.0000 34230.7884 -148638.9884 298.9460 -182869.7767 -148543.7370 300.6527 94.9305 129.9926 557677.9767 -6.8324 -6.8899 PRESSURE: 217120 242.844 -3.67101 -12.4854 -12.3418 62.6207 73.4776 -76.6265 -79.4572 -191.32 GPRESSURE: 217120 226.336 -11.6857 65.7012 22.8296 79.7685 30.0656 -93.6732 -61.7993 -88.5347 PRESSAVG: 217120 196.126 -29.3351 90.4115 -37.4602 -130.76 104.348 -5.57666 -26.0197 8.02802 GPRESSAVG: 217120 190.578 -23.5824 82.4152 -38.4828 -124.866 107.565 -7.19144 -34.0134 8.66582 TIMING: 217120 CPU: 658.773, 0.00294413/step Wall: 658.773, 0.00294413/step, 0.231343 hours remaining, 205.539062 MB of memory in use. ENERGY: 217120 724.2017 2088.4612 1956.3815 114.4210 -205812.9208 17649.2339 116.0570 0.0000 34527.6489 -148636.5157 301.5385 -183164.1646 -148539.9264 300.3738 38.0481 72.5233 557611.6642 24.4648 24.7926 PRESSURE: 217160 90.2963 -126.617 86.2719 -121.998 5.87104 243.588 63.0764 190.161 63.919 GPRESSURE: 217160 70.6581 -51.7673 51.4067 -115.3 49.4491 300.741 69.6307 103.37 137.606 PRESSAVG: 217160 -85.6284 -23.8302 -44.9108 -21.726 -14.1231 194.061 -83.7797 87.7881 88.4219 GPRESSAVG: 217160 -92.421 -17.5291 -43.7922 -27.8104 -15.0431 192.056 -86.9865 91.9951 96.3196 TIMING: 217160 CPU: 658.892, 0.00297533/step Wall: 658.892, 0.00297533/step, 0.233762 hours remaining, 205.539062 MB of memory in use. ENERGY: 217160 742.0048 2107.4220 1995.8479 113.0886 -206083.1302 17941.9502 124.8891 0.0000 34476.1970 -148581.7307 301.0892 -183057.9276 -148482.6349 300.8318 53.3621 85.9045 557450.9533 -3.7765 -3.7148 PRESSURE: 217200 111.082 71.0592 49.154 15.1337 -73.8806 -14.6882 -66.4643 -16.9985 -208.598 GPRESSURE: 217200 92.2458 133.614 47.0377 16.0626 -24.0692 110.17 -18.3479 -69.7017 -134.599 PRESSAVG: 217200 7.63566 -17.4778 61.8589 -39.1461 81.7488 66.9356 -11.6933 44.4579 70.3605 GPRESSAVG: 217200 12.1382 -20.2074 61.1059 -32.043 82.1965 63.4118 -8.82964 37.6421 65.6385 TIMING: 217200 CPU: 659.009, 0.00293419/step Wall: 659.009, 0.00293419/step, 0.230497 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 217200 729.5183 2097.9076 2000.7089 128.3018 -205514.7411 17692.0522 123.8509 0.0000 34213.2333 -148529.1680 298.7927 -182742.4014 -148434.3246 301.0116 -57.1322 -22.1407 558292.1116 53.2483 53.3244 PRESSURE: 217240 -51.9497 107.778 83.7354 46.5207 163.92 42.3614 14.8743 24.8583 41.1015 GPRESSURE: 217240 -11.5565 103.184 33.562 35.5986 229.942 13.519 51.8563 -64.0254 47.3642 PRESSAVG: 217240 8.16837 196.847 120.33 130.826 10.0543 -3.46717 23.2616 -15.5903 -137.893 GPRESSAVG: 217240 12.8761 200.182 119.802 134.209 7.37005 -7.19744 25.5679 -10.6704 -140.412 TIMING: 217240 CPU: 659.126, 0.00292698/step Wall: 659.126, 0.00292698/step, 0.229898 hours remaining, 205.539062 MB of memory in use. ENERGY: 217240 733.8674 2042.9158 2000.3599 117.5742 -205926.5982 17876.4267 111.4489 0.0000 34523.5508 -148520.4545 301.5028 -183044.0053 -148426.8098 300.2109 51.0238 88.5834 557981.7272 -39.8903 -40.0554 PRESSURE: 217280 -116.273 -13.3165 -15.2925 -53.0086 -48.7543 -37.0147 -11.8536 -96.9889 -452.469 GPRESSURE: 217280 -57.6759 -25.9124 -52.4284 -10.9136 -49.8517 -18.8114 -33.4137 -152.127 -409.471 PRESSAVG: 217280 -44.7244 -64.9345 69.758 -116.282 75.2162 -53.8408 37.7324 -83.9404 2.9528 GPRESSAVG: 217280 -42.7356 -70.5777 72.7843 -113.253 77.5777 -51.5495 26.4944 -86.9089 -1.59808 TIMING: 217280 CPU: 659.244, 0.0029413/step Wall: 659.244, 0.0029413/step, 0.23099 hours remaining, 205.539062 MB of memory in use. ENERGY: 217280 745.7098 2130.9274 1988.2689 108.1529 -205599.2480 17608.1473 124.4497 0.0000 34294.4970 -148599.0949 299.5024 -182893.5919 -148501.8449 300.7426 -205.8322 -172.3330 557972.4428 11.1482 11.0813 PRESSURE: 217320 -294.433 30.7753 33.9274 2.5193 -265.744 95.4545 -22.7498 48.768 -375.028 GPRESSURE: 217320 -308.496 63.7012 104.648 18.3152 -212.26 72.2117 -43.1373 105.852 -319.377 PRESSAVG: 217320 25.6871 30.6135 -28.2021 -5.80344 41.0298 108.954 -50.6349 48.0456 -143.378 GPRESSAVG: 217320 17.6453 33.5095 -28.3952 -10.1984 36.0749 116.139 -38.7578 43.6717 -129.928 TIMING: 217320 CPU: 659.36, 0.00290773/step Wall: 659.36, 0.00290773/step, 0.228321 hours remaining, 205.539062 MB of memory in use. ENERGY: 217320 758.8160 2132.3433 1983.4868 131.2021 -205518.9677 17511.6863 122.2287 0.0000 34261.2243 -148617.9803 299.2118 -182879.2045 -148520.3943 300.5705 -311.7351 -280.0443 558169.8249 -25.5536 -25.4028 PRESSURE: 217360 40.8705 59.4125 -55.716 107.41 -24.6516 123.862 -141.825 7.63471 -30.5509 GPRESSURE: 217360 68.3639 130.471 29.834 129.698 83.2246 137.944 -169.102 -62.0103 -61.2115 PRESSAVG: 217360 105.854 19.4153 36.6855 30.2535 -62.2483 16.6606 -46.9587 -53.3042 -109.87 GPRESSAVG: 217360 114.83 14.2851 35.3056 23.0639 -60.3983 10.2765 -55.1479 -54.5946 -121.085 TIMING: 217360 CPU: 659.476, 0.00289995/step Wall: 659.476, 0.00289995/step, 0.227678 hours remaining, 205.539062 MB of memory in use. ENERGY: 217360 711.2008 2074.5303 1985.8890 119.7293 -205865.2800 17932.3867 111.8995 0.0000 34234.6047 -148695.0398 298.9793 -182929.6444 -148600.1474 300.2790 -4.7773 30.1257 557513.7345 -22.0880 -22.2178 PRESSURE: 217400 -32.445 2.36171 -38.6109 60.093 -142.265 56.2719 -7.38332 -104.861 -123.823 GPRESSURE: 217400 5.479 30.9535 13.8395 53.7838 -124.897 38.9048 -41.8719 -169.146 -71.1609 PRESSAVG: 217400 -10.3445 -11.6106 22.3533 44.672 54.0473 114.392 -8.78416 -23.7689 40.9062 GPRESSAVG: 217400 -10.5864 -9.46604 26.0512 48.1882 53.1042 108.454 -2.03542 -18.1113 42.4572 TIMING: 217400 CPU: 659.592, 0.00289519/step Wall: 659.592, 0.00289519/step, 0.227273 hours remaining, 205.539062 MB of memory in use. ENERGY: 217400 726.6388 2083.0565 1957.4443 123.4317 -205726.4692 17658.0620 115.7242 0.0000 34377.6078 -148684.5039 300.2282 -183062.1117 -148582.5307 299.3417 -99.5111 -63.5262 557860.4841 28.2030 28.3250 PRESSURE: 217440 -1.30476 -58.4117 49.1446 22.8858 -217.437 25.1021 177.352 -128.237 289.336 GPRESSURE: 217440 81.9008 -79.4525 47.8184 18.8401 -201.99 -60.711 207.855 -85.0506 293.199 PRESSAVG: 217440 11.9695 65.4607 -77.8763 134.498 -94.4634 69.0951 6.41056 -97.3476 86.8325 GPRESSAVG: 217440 12.5834 71.6532 -76.2224 137.383 -95.5576 76.7554 -1.58227 -101.4 86.1589 TIMING: 217440 CPU: 659.708, 0.00290329/step Wall: 659.708, 0.00290329/step, 0.227876 hours remaining, 205.539062 MB of memory in use. ENERGY: 217440 731.0005 2058.1889 2017.2419 130.2151 -206133.6687 17828.3974 111.3775 0.0000 34551.6267 -148705.6207 301.7479 -183257.2475 -148608.6175 299.9750 23.5314 57.7033 557386.2952 1.4462 1.0616 PRESSURE: 217480 -93.9565 -52.7063 -153.721 21.4152 213.584 160.462 65.2926 77.3374 170.024 GPRESSURE: 217480 -22.6938 -52.1622 -99.3261 -6.78266 214.11 111.355 52.439 95.997 205.557 PRESSAVG: 217480 -142.71 -56.4229 -146.742 26.4841 -127.827 133.365 16.5591 9.74 231.037 GPRESSAVG: 217480 -144.983 -53.342 -154.817 20.8714 -130.301 120.396 26.8203 20.1497 236.461 TIMING: 217480 CPU: 659.825, 0.00292187/step Wall: 659.825, 0.00292187/step, 0.229302 hours remaining, 205.539062 MB of memory in use. ENERGY: 217480 730.2701 2060.0182 1995.4185 129.4390 -206130.2662 17973.4497 118.8355 0.0000 34441.0926 -148681.7425 300.7826 -183122.8352 -148583.0591 299.9584 96.5503 132.3244 557854.3805 -13.1667 -12.9409 PRESSURE: 217520 -174.386 -42.9751 -389.678 -17.7894 -252.302 203.411 -111.592 177.505 87.8152 GPRESSURE: 217520 -109.566 -45.6761 -397.244 14.6721 -235.971 217.341 -69.9061 176.443 101.426 PRESSAVG: 217520 -112.424 7.28411 -238.667 55.7558 -93.609 72.1071 25.1894 11.2961 78.8664 GPRESSAVG: 217520 -114.341 2.15314 -237.698 56.5796 -88.7818 76.8937 15.141 10.6876 75.2029 TIMING: 217520 CPU: 659.943, 0.00293928/step Wall: 659.943, 0.00293928/step, 0.230635 hours remaining, 205.539062 MB of memory in use. ENERGY: 217520 748.4828 2078.6059 1973.5900 119.0122 -205823.3559 17776.6472 130.4534 0.0000 34315.5363 -148681.0280 299.6861 -182996.5643 -148585.5098 300.3940 -112.9577 -81.3704 559021.6783 -42.3887 -42.6399 PRESSURE: 217560 -82.5021 160.54 -200.132 148.658 -124.979 2.22201 3.59467 59.3753 -9.14712 GPRESSURE: 217560 -40.1838 104.271 -251.542 192.642 -124.682 49.7406 117.066 -52.3102 46.6702 PRESSAVG: 217560 -28.8188 70.4454 -283.783 75.6898 -93.5274 75.8927 -35.9473 90.2592 68.3986 GPRESSAVG: 217560 -27.6425 57.1913 -281.819 82.8777 -102.196 76.5982 -27.3707 86.5929 76.0126 TIMING: 217560 CPU: 660.062, 0.00298537/step Wall: 660.062, 0.00298537/step, 0.234219 hours remaining, 205.539062 MB of memory in use. ENERGY: 217560 736.3867 2026.7832 1990.7089 108.4052 -205634.9658 17797.5382 125.8907 0.0000 34128.1955 -148721.0575 298.0500 -182849.2530 -148621.0990 300.7625 -72.2095 -39.3987 558644.2105 -17.9825 -17.9419 PRESSURE: 217600 -261.078 12.2965 -204.346 -32.6837 -212.236 -12.2859 -171.542 38.8553 3.63827 GPRESSURE: 217600 -281.515 5.19691 -219.512 30.6421 -112.394 4.99844 -167.506 15.0209 25.9701 PRESSAVG: 217600 -40.0266 4.73781 -173.997 -25.2684 -115.328 -9.81076 -41.4444 51.2986 50.6574 GPRESSAVG: 217600 -47.3181 10.843 -170.56 -19.91 -106.142 -5.03088 -45.3485 52.6209 48.7035 TIMING: 217600 CPU: 660.179, 0.00293024/step Wall: 660.179, 0.00293024/step, 0.229861 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 217600 770.3159 2085.1489 1971.0477 108.6913 -206090.0156 17807.2419 121.9825 0.0000 34490.0835 -148735.5038 301.2105 -183225.5873 -148634.7523 300.0903 -156.5586 -122.6465 558378.2541 -34.8991 -34.9190 PRESSURE: 217640 -34.4139 120.145 199.15 67.9713 -8.26706 -305.336 103.632 -219.186 -170.01 GPRESSURE: 217640 -37.4991 84.2844 245.53 91.9656 -30.7007 -347.278 85.1694 -215.078 -53.2057 PRESSAVG: 217640 7.63874 104.393 -9.87176 57.8239 -27.1321 -159.325 -52.1596 -95.3126 113.085 GPRESSAVG: 217640 12.1491 101.861 -14.5344 43.708 -30.3322 -157.636 -47.1653 -101.541 111.609 TIMING: 217640 CPU: 660.297, 0.00293266/step Wall: 660.297, 0.00293266/step, 0.230018 hours remaining, 205.539062 MB of memory in use. ENERGY: 217640 767.6207 2047.3212 1988.5600 115.6258 -205996.7712 17838.6267 131.6954 0.0000 34307.4027 -148799.9186 299.6151 -183107.3213 -148709.2566 300.0126 -70.8971 -40.4685 558925.1682 31.1972 31.1418 PRESSURE: 217680 12.4192 111.848 23.802 39.6706 43.3727 -53.8057 -107.144 49.8132 -76.4354 GPRESSURE: 217680 26.3709 78.6653 16.9172 75.9046 37.7209 -61.6302 -189.123 116.158 5.4349 PRESSAVG: 217680 66.8177 27.5319 84.5608 -31.5062 -98.2894 -152.566 -34.3229 -52.0468 -11.8226 GPRESSAVG: 217680 70.8498 32.4198 77.0096 -28.3837 -101.983 -147.645 -41.8969 -58.1501 -12.7189 TIMING: 217680 CPU: 660.413, 0.00292039/step Wall: 660.413, 0.00292039/step, 0.229024 hours remaining, 205.539062 MB of memory in use. ENERGY: 217680 723.7733 2090.1396 1955.5756 114.8084 -206094.8665 17838.2084 122.9373 0.0000 34433.5080 -148815.9158 300.7164 -183249.4238 -148726.5349 300.9611 -6.8812 23.1755 558334.1837 -14.4314 -14.6172 PRESSURE: 217720 -95.2864 188.778 350.049 128.994 -21.822 -86.241 108.753 -52.5774 -200.274 GPRESSURE: 217720 -61.2632 81.124 363.428 124.074 2.04427 -32.4524 78.1366 -71.477 -157.647 PRESSAVG: 217720 8.41955 13.2613 167.751 -65.5256 28.3543 -120.832 -29.3574 -37.2302 -98.4374 GPRESSAVG: 217720 7.66305 11.6126 181.081 -69.1974 32.0274 -122.136 -23.0384 -27.489 -100.903 TIMING: 217720 CPU: 660.532, 0.00297809/step Wall: 660.532, 0.00297809/step, 0.233515 hours remaining, 205.539062 MB of memory in use. ENERGY: 217720 713.9780 2012.6134 1993.4113 100.8480 -206043.2405 17824.7702 109.2329 0.0000 34543.8980 -148744.4887 301.6805 -183288.3867 -148650.3303 300.9015 -105.7941 -72.2888 558923.2472 -20.5545 -20.4042 PRESSURE: 217760 -26.8946 -72.1321 185.499 -91.4925 36.8924 -20.9943 11.7654 6.60425 136.88 GPRESSURE: 217760 5.96749 -10.5583 185.41 -101.496 12.7121 39.4782 -2.02449 -39.6092 204.979 PRESSAVG: 217760 22.1161 54.3373 233.146 15.168 -56.5449 -114.777 18.2415 -84.1322 31.4557 GPRESSAVG: 217760 21.3358 57.8448 227.658 13.5719 -61.4999 -112.541 22.7846 -90.2868 36.9356 TIMING: 217760 CPU: 660.65, 0.00295071/step Wall: 660.65, 0.00295071/step, 0.231336 hours remaining, 205.539062 MB of memory in use. ENERGY: 217760 716.1868 2019.0858 2015.4304 122.8244 -206181.2485 18047.2846 116.5692 0.0000 34386.6684 -148757.1990 300.3073 -183143.8673 -148658.3425 301.1780 48.9593 74.5530 558158.2609 -0.9911 -1.0761 PRESSURE: 217800 251.992 -119.435 208.819 -95.1594 -142.368 -52.5293 133.488 -90.7005 -213.746 GPRESSURE: 217800 247.302 -169.226 158.815 -8.7424 -116.98 -40.5932 205.493 -15.6575 -144.217 PRESSAVG: 217800 29.8319 57.2402 218.68 63.1921 -25.5286 21.2775 79.1421 10.928 -56.8724 GPRESSAVG: 217800 27.202 68.675 217.067 63.1748 -19.9721 15.8685 69.874 11.9132 -58.6027 TIMING: 217800 CPU: 660.768, 0.0029397/step Wall: 660.768, 0.0029397/step, 0.23044 hours remaining, 205.539062 MB of memory in use. ENERGY: 217800 726.0305 2101.7185 1998.8326 102.4579 -205977.7878 17940.1253 114.6850 0.0000 34194.6416 -148799.2964 298.6303 -182993.9380 -148705.6255 299.7448 -34.7073 -4.6315 559154.7833 -17.5230 -17.1243 PRESSURE: 217840 152.924 -10.0811 -164.551 -10.9231 219.662 92.0526 -157.325 -61.7801 -71.3657 GPRESSURE: 217840 150.067 -98.5351 -79.9774 -32.1077 235.555 87.7872 -185.843 -87.1228 13.8338 PRESSAVG: 217840 109.134 -76.8919 6.62769 -61.0865 -5.53258 87.203 -18.5107 -8.35062 14.0202 GPRESSAVG: 217840 106.471 -86.255 8.94264 -53.8766 -1.31922 97.916 -16.4315 -11.2781 11.3877 TIMING: 217840 CPU: 660.889, 0.00302668/step Wall: 660.889, 0.00302668/step, 0.237224 hours remaining, 205.539062 MB of memory in use. ENERGY: 217840 716.5251 2035.6977 1982.9144 129.9125 -206226.6335 18036.3851 110.9928 0.0000 34429.4719 -148784.7339 300.6811 -183214.2058 -148688.2033 300.4244 100.4070 133.1518 558059.6370 39.2071 38.8466 PRESSURE: 217880 -91.1873 17.4349 -29.1291 -16.1189 -326.553 201.999 -4.33263 -18.1544 56.7162 GPRESSURE: 217880 -67.6727 -68.6978 -3.61783 -35.4771 -245.381 249.423 -41.9354 -50.7212 35.6149 PRESSAVG: 217880 66.6638 2.67823 -45.2864 -21.0084 -55.7541 85.9591 -15.1227 -89.4188 34.7455 GPRESSAVG: 217880 72.7154 10.0046 -45.9303 -25.0118 -61.2007 68.3296 -17.5588 -81.7113 34.3831 TIMING: 217880 CPU: 661.007, 0.00295073/step Wall: 661.007, 0.00295073/step, 0.231239 hours remaining, 205.539062 MB of memory in use. ENERGY: 217880 777.8035 2043.3669 1972.3687 122.9243 -206107.0578 17784.9784 117.3393 0.0000 34454.9781 -148833.2985 300.9039 -183288.2766 -148733.4874 300.5931 -120.3412 -92.4797 558770.2648 15.2184 15.2992 PRESSURE: 217920 -11.8994 72.7473 -19.7295 55.034 -129.762 106.487 -28.8997 -164.684 -170.175 GPRESSURE: 217920 56.1147 48.1906 2.72256 113.904 -89.325 39.0915 -67.0923 -120.052 -188.52 PRESSAVG: 217920 116.437 31.577 -44.5227 7.4147 -80.0124 190.471 -53.6133 -68.3429 25.7288 GPRESSAVG: 217920 110.082 27.0361 -44.7032 8.53443 -71.8118 188.959 -42.9326 -64.6012 23.0028 TIMING: 217920 CPU: 661.126, 0.00295838/step Wall: 661.126, 0.00295838/step, 0.231806 hours remaining, 205.539062 MB of memory in use. ENERGY: 217920 738.0963 2091.5816 1998.1665 120.4547 -205898.3702 17748.5881 119.3767 0.0000 34243.4277 -148838.6785 299.0564 -183082.1063 -148742.2488 300.5386 -103.9456 -73.9101 559850.5372 20.7178 20.4242 PRESSURE: 217960 -200.973 -78.6329 13.3822 -31.7721 -157.454 248.757 -27.5336 -8.13037 -50.9948 GPRESSURE: 217960 -191.717 -120.43 27.3234 -61.8453 -85.6153 281.339 -36.2196 -67.4043 -34.7368 PRESSAVG: 217960 73.5007 11.5332 -69.8053 22.5638 -125.513 71.3513 -97.0659 -189.041 -23.4908 GPRESSAVG: 217960 76.8702 -0.435837 -56.7356 28.7697 -130.907 73.0571 -120.861 -180.158 -20.8892 TIMING: 217960 CPU: 661.243, 0.00292888/step Wall: 661.243, 0.00292888/step, 0.229462 hours remaining, 205.539062 MB of memory in use. ENERGY: 217960 719.7779 2156.8781 1989.0270 118.9908 -205983.7641 17782.4164 124.1603 0.0000 34228.5902 -148863.9235 298.9268 -183092.5137 -148758.6600 300.1592 -136.4739 -104.0229 559130.1459 -25.1678 -24.9753 WRITING VELOCITIES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 218000 WRITING COORDINATES TO RESTART FILE AT STEP 218000 FINISHED WRITING RESTART COORDINATES PRESSURE: 218000 -25.8724 -53.006 9.94997 38.147 145.81 131.098 6.15637 -96.1205 147.074 GPRESSURE: 218000 -2.22059 -112.043 73.4261 28.9716 188.886 30.8671 12.0844 -52.8412 187.696 PRESSAVG: 218000 -0.128143 -62.9158 -83.0994 3.62456 -11.5187 171.451 -85.3002 -81.0418 19.1984 GPRESSAVG: 218000 2.80994 -64.9889 -88.183 8.86482 -16.4949 180.639 -74.2 -90.0621 20.6682 TIMING: 218000 CPU: 661.428, 0.00462253/step Wall: 661.428, 0.00462253/step, 0.362098 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 218000 705.4215 2065.6166 2006.4502 113.2490 -206220.3639 17968.2907 129.4393 0.0000 34386.2694 -148845.6272 300.3038 -183231.8966 -148741.3240 299.5786 89.0041 124.7869 558085.1761 2.5172 2.3277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 218000 PRESSURE: 218040 -122.046 -12.974 -274.132 26.4284 -142.317 144.962 -273.415 35.1192 11.5429 GPRESSURE: 218040 -75.9099 -65.9189 -318.572 83.8505 -87.3535 94.5829 -275.101 90.2914 5.70652 PRESSAVG: 218040 -29.2074 -108.689 -48.458 -34.6363 45.9491 209.688 -54.3134 16.4321 116.03 GPRESSAVG: 218040 -30.1204 -98.4144 -52.4142 -47.0902 47.3397 218.756 -57.7099 14.9336 115.554 TIMING: 218040 CPU: 661.548, 0.00301657/step Wall: 661.548, 0.00301657/step, 0.236264 hours remaining, 205.539062 MB of memory in use. ENERGY: 218040 732.4331 2052.9162 1998.8308 123.7280 -206253.7342 18012.4339 117.8750 0.0000 34486.2760 -148729.2412 301.1772 -183215.5172 -148634.2173 299.9312 -84.2733 -52.5190 559016.4257 44.2572 44.2578 PRESSURE: 218080 -207.18 25.4245 -15.1783 32.603 14.6856 78.0751 65.1376 88.0341 115.971 GPRESSURE: 218080 -166.756 63.8909 -44.8121 -56.1398 81.6596 78.7541 56.2598 110.241 104.941 PRESSAVG: 218080 -132.433 12.6186 -93.8397 34.3118 57.8027 99.476 -48.4843 68.2343 43.5748 GPRESSAVG: 218080 -134.467 16.2539 -103.321 30.2702 57.3985 95.6998 -39.1586 57.4999 43.1406 TIMING: 218080 CPU: 661.665, 0.00290988/step Wall: 661.665, 0.00290988/step, 0.227876 hours remaining, 205.539062 MB of memory in use. ENERGY: 218080 717.2679 2040.7514 1998.0041 114.9141 -205734.3447 17686.7010 114.1191 0.0000 34300.7934 -148761.7936 299.5574 -183062.5870 -148669.4876 300.0610 -25.5078 6.6150 558995.6145 -10.3518 -11.3094 PRESSURE: 218120 -279.06 20.1759 -7.3437 27.1136 2.25367 221.914 56.3587 259.388 194.936 GPRESSURE: 218120 -256.159 19.0657 -26.1603 48.9174 65.0675 276.336 84.3874 140.97 194.385 PRESSAVG: 218120 -200.643 -46.6767 -103.822 -42.413 -16.147 23.7382 -19.7399 49.5996 229.77 GPRESSAVG: 218120 -195.596 -43.9803 -103.265 -40.5555 -22.977 15.6088 -20.8351 59.43 232.189 TIMING: 218120 CPU: 661.784, 0.0029765/step Wall: 661.784, 0.0029765/step, 0.23306 hours remaining, 205.539062 MB of memory in use. ENERGY: 218120 741.6133 2106.7857 2007.0069 130.8057 -206159.1487 17820.1114 120.2623 0.0000 34390.9489 -148841.6145 300.3447 -183232.5634 -148737.9440 299.9524 -27.2900 1.0976 558459.8269 4.3268 4.5388 PRESSURE: 218160 -187.432 25.4147 -73.3316 -20.0547 -257.726 -205.101 -82.5512 -59.3128 87.3558 GPRESSURE: 218160 -151.862 -81.8349 -42.4098 -0.957705 -192.673 -157.11 -96.5233 -83.6814 103.517 PRESSAVG: 218160 -130.159 -121.077 -23.8358 -133.719 48.2435 67.5942 0.490865 154.77 64.9609 GPRESSAVG: 218160 -135.628 -129.913 -19.264 -134.593 60.0453 67.1434 3.12041 147.807 57.433 TIMING: 218160 CPU: 661.904, 0.00299629/step Wall: 661.904, 0.00299629/step, 0.234576 hours remaining, 205.539062 MB of memory in use. ENERGY: 218160 751.6024 2031.1360 2018.1155 134.2893 -205907.0610 17531.3801 112.6960 0.0000 34417.1295 -148910.7123 300.5734 -183327.8417 -148815.9879 300.0689 -119.2677 -80.3392 558436.8032 -5.6515 -6.0497 PRESSURE: 218200 -188.281 -123.983 60.0901 -179.021 -274.966 -288.918 24.5951 -41.221 -134.223 GPRESSURE: 218200 -167.05 -63.6725 62.0628 -163.317 -237.398 -275.46 34.2522 -1.46511 -97.0309 PRESSAVG: 218200 27.3153 -44.9778 13.4766 -98.8358 -69.1656 -125.646 -4.58235 87.1826 55.649 GPRESSAVG: 218200 31.0596 -34.2031 18.2636 -101.595 -76.8068 -122.248 -7.64135 92.2013 59.8484 TIMING: 218200 CPU: 662.022, 0.00295722/step Wall: 662.022, 0.00295723/step, 0.231485 hours remaining, 205.539062 MB of memory in use. ENERGY: 218200 755.5888 2041.0641 2012.6918 117.9505 -205946.5473 17733.3229 108.4291 0.0000 34362.7159 -148814.7842 300.0981 -183177.5001 -148721.9061 299.8179 -199.1566 -167.1596 557095.2334 4.5996 4.7004 PRESSURE: 218240 -28.1488 72.3878 60.3134 8.7861 -177.28 -70.3522 79.0593 86.1286 -103.101 GPRESSURE: 218240 9.25161 57.2365 101.248 -24.6294 -118.854 -76.3837 43.4037 90.8911 -104.265 PRESSAVG: 218240 6.44523 104.001 15.8488 52.0654 -207.045 -194.354 -3.3514 29.7137 120.862 GPRESSAVG: 218240 1.969 98.2173 11.5428 50.4145 -198.607 -197.835 5.09974 28.7849 118.075 TIMING: 218240 CPU: 662.139, 0.00292948/step Wall: 662.139, 0.00292948/step, 0.229281 hours remaining, 205.539062 MB of memory in use. ENERGY: 218240 712.5807 2116.3367 2010.3476 113.2525 -205660.6213 17635.5861 116.1421 0.0000 34239.8370 -148716.5386 299.0250 -182956.3757 -148616.1747 299.4825 -102.8433 -71.2892 557213.0609 -26.5792 -26.1875 PRESSURE: 218280 -184.232 69.8332 -265.473 -83.9646 -275.738 -96.7235 -176.564 -75.9025 -51.1439 GPRESSURE: 218280 -186.913 79.1783 -274.877 -76.6736 -167.262 -66.9509 -126.377 -44.001 -56.2739 PRESSAVG: 218280 -110 65.96 -78.5568 -42.215 42.9412 -73.7024 -17.9942 -4.43318 199.368 GPRESSAVG: 218280 -106.663 72.0222 -78.1878 -34.8816 39.3553 -73.2036 -24.2836 -8.56168 199.252 TIMING: 218280 CPU: 662.255, 0.00289643/step Wall: 662.255, 0.00289643/step, 0.226662 hours remaining, 205.539062 MB of memory in use. ENERGY: 218280 741.5968 2067.5407 1995.2634 120.1781 -205733.8088 17622.1354 123.3933 0.0000 34339.6805 -148724.0206 299.8970 -183063.7011 -148631.9929 299.9613 -170.3711 -136.8161 556797.1445 44.1032 43.9815 PRESSURE: 218320 86.8972 -3.16755 -164.472 -142.332 145.414 61.937 -60.7731 71.8642 267.193 GPRESSURE: 218320 95.3877 -48.8977 -210.973 -119.75 201.711 89.9629 -12.2285 55.1853 320.267 PRESSAVG: 218320 -44.7408 -54.7706 -129.36 -212.217 -74.5771 47.6926 -32.629 62.2493 67.5668 GPRESSAVG: 218320 -41.1026 -64.605 -132.086 -216.418 -81.1093 48.8422 -31.3204 59.6529 70.5896 TIMING: 218320 CPU: 662.374, 0.00297648/step Wall: 662.374, 0.00297648/step, 0.232893 hours remaining, 205.539062 MB of memory in use. ENERGY: 218320 754.8943 2053.6260 1997.8309 127.9927 -206226.8091 18028.6383 115.4939 0.0000 34359.2746 -148789.0583 300.0681 -183148.3329 -148695.1106 300.1128 166.5016 205.7885 556182.5412 -17.2503 -17.2074 PRESSURE: 218360 -216.193 102.215 -99.0915 18.7165 76.8046 -20.883 -87.2528 -17.0665 -186.078 GPRESSURE: 218360 -201.041 123.448 -149.272 31.0017 87.521 91.7026 -23.9402 -149.517 -109.394 PRESSAVG: 218360 4.19639 79.7666 -104.709 -39.3691 25.6207 -11.1119 -35.6346 5.37942 -30.6295 GPRESSAVG: 218360 -0.107782 79.0653 -96.5155 -34.4976 30.05 -6.62369 -40.3189 2.85014 -30.4772 TIMING: 218360 CPU: 662.49, 0.00290339/step Wall: 662.49, 0.00290339/step, 0.227142 hours remaining, 205.539062 MB of memory in use. ENERGY: 218360 717.6959 2112.8922 2022.2093 119.5082 -205913.8456 17717.3159 117.2331 0.0000 34340.5751 -148766.4159 299.9048 -183106.9910 -148666.0349 300.0328 -108.4887 -74.3046 556416.3834 -0.2708 -0.1783 PRESSURE: 218400 -11.7508 197.073 157.678 155.125 -60.1184 98.1776 87.9692 70.8334 -32.0982 GPRESSURE: 218400 87.997 158.024 164.678 89.9431 -72.6579 97.6707 124.203 38.377 -14.5 PRESSAVG: 218400 59.6112 97.5928 45.4522 39.5398 16.9471 0.253187 20.6067 -27.2678 -52.2794 GPRESSAVG: 218400 53.6167 109.031 38.9625 30.7646 16.6272 -6.30901 20.1718 -24.0911 -47.5828 TIMING: 218400 CPU: 662.608, 0.00294575/step Wall: 662.608, 0.00294575/step, 0.230423 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 218400 718.8588 2092.7269 1993.0350 116.2441 -206056.4381 17742.2072 119.0566 0.0000 34503.0345 -148771.2749 301.3236 -183274.3094 -148675.6685 299.8915 -34.6558 0.2797 555983.2212 8.0930 7.5537 PRESSURE: 218440 87.3753 -107.005 142.651 -93.6128 -127.5 -94.9904 49.8361 -70.3367 81.0567 GPRESSURE: 218440 115.816 -162.452 61.731 -74.0721 -116.006 -63.9033 84.954 -86.7142 137.424 PRESSAVG: 218440 37.2027 60.7866 103.046 49.3648 -77.3777 -55.7498 13.0903 -62.309 -21.3612 GPRESSAVG: 218440 44.2484 53.542 103.805 60.6147 -79.3898 -60.428 4.82314 -49.6253 -25.4474 TIMING: 218440 CPU: 662.724, 0.00289602/step Wall: 662.724, 0.00289602/step, 0.226501 hours remaining, 205.539062 MB of memory in use. ENERGY: 218440 744.2762 2045.6600 2027.3851 113.0750 -205952.9512 17798.3101 119.7753 0.0000 34423.3948 -148681.0747 300.6281 -183104.4695 -148591.0068 300.3309 13.6440 45.7446 556761.0750 -20.5121 -20.1963 PRESSURE: 218480 0.792728 119.521 -105.804 160.551 -117.513 -101.74 -72.0538 -5.56036 9.76042 GPRESSURE: 218480 90.3751 88.5144 -75.0447 107.629 -97.8214 -140.978 -69.9147 40.2882 -12.266 PRESSAVG: 218480 59.3593 16.0491 80.2608 49.1029 -26.1233 -68.3504 28.0113 -12.1333 -40.4027 GPRESSAVG: 218480 57.6449 9.84277 85.9791 52.9858 -19.7389 -54.3521 28.7314 -28.896 -45.2455 TIMING: 218480 CPU: 662.841, 0.00292097/step Wall: 662.841, 0.00292097/step, 0.22842 hours remaining, 205.539062 MB of memory in use. ENERGY: 218480 730.4974 2075.6190 1980.6994 123.3221 -205940.9256 17779.0629 116.2652 0.0000 34454.9969 -148680.4627 300.9041 -183135.4596 -148582.7919 300.8143 -35.6534 -6.5708 556369.4115 -2.3889 -2.4465 PRESSURE: 218520 94.3965 -36.7483 -153.921 -21.5275 133.847 -8.92832 -26.7209 107.038 -332.058 GPRESSURE: 218520 107.671 2.02757 -156.367 37.3315 164.237 -65.3355 100.343 84.8708 -268.176 PRESSAVG: 218520 -33.259 34.167 -97.968 58.0502 18.5931 -145.043 0.634328 -23.2022 -61.3802 GPRESSAVG: 218520 -27.9783 41.1065 -104.78 53.1506 8.0814 -156.636 3.06617 -10.7391 -55.2144 TIMING: 218520 CPU: 662.958, 0.00293151/step Wall: 662.958, 0.00293151/step, 0.229212 hours remaining, 205.539062 MB of memory in use. ENERGY: 218520 734.0867 2062.3890 1980.3778 121.5038 -205865.8273 17688.6577 110.8337 0.0000 34456.8880 -148711.0905 300.9206 -183167.9785 -148619.3494 300.7568 -34.6049 1.2438 557180.7387 -25.3487 -25.0371 PRESSURE: 218560 260.217 86.0223 80.4806 136.575 -26.8172 87.1804 108.44 108.269 283.892 GPRESSURE: 218560 339.592 95.59 71.3213 161.354 12.5307 177.938 43.8818 54.1602 269.349 PRESSAVG: 218560 90.6618 118.529 -60.4178 153.203 9.5743 -109.737 30.8358 -30.2703 -99.5765 GPRESSAVG: 218560 91.7674 124.008 -54.7573 139.977 14.6287 -104.016 31.6081 -28.7994 -105.861 TIMING: 218560 CPU: 663.074, 0.00290507/step Wall: 663.074, 0.00290507/step, 0.227112 hours remaining, 205.539062 MB of memory in use. ENERGY: 218560 748.2825 2058.9212 2001.4398 116.0409 -205853.2896 17768.9877 106.9537 0.0000 34378.2042 -148674.4594 300.2334 -183052.6637 -148581.2147 299.9541 172.4306 207.1573 556153.6986 0.2199 0.1783 PRESSURE: 218600 248.263 -131.533 154.429 -50.2798 150.612 56.73 111.029 31.8839 -156.369 GPRESSURE: 218600 255.376 -147.161 147.178 0.687425 237.899 35.7794 83.8614 23.6111 -131.207 PRESSAVG: 218600 166.686 26.8357 -25.997 96.4555 41.7989 87.5853 -30.1161 74.5584 0.895465 GPRESSAVG: 218600 157.071 28.1351 -25.8437 108.314 44.0617 85.5379 -18.9611 72.4802 8.55907 TIMING: 218600 CPU: 663.191, 0.00292113/step Wall: 663.191, 0.00292113/step, 0.228335 hours remaining, 205.539062 MB of memory in use. ENERGY: 218600 754.2706 2056.7238 1999.7580 120.0008 -206135.0171 17893.9497 113.6788 0.0000 34457.4026 -148739.2326 300.9251 -183196.6352 -148644.9349 300.9944 80.8354 120.6893 555623.8428 69.7935 69.8971 PRESSURE: 218640 242.979 310.289 64.3351 357.132 194.485 132.297 -33.4187 139.01 84.6809 GPRESSURE: 218640 212.841 225.008 18.3856 375.816 233.852 119.558 38.9937 163.295 171.573 PRESSAVG: 218640 -46.7189 68.6528 110.545 140.368 39.787 167.623 33.7614 153.498 -22.8891 GPRESSAVG: 218640 -43.1466 63.5887 109.489 139.044 41.3646 162.539 23.6796 155.089 -28.667 TIMING: 218640 CPU: 663.307, 0.00290845/step Wall: 663.307, 0.00290845/step, 0.227312 hours remaining, 205.539062 MB of memory in use. ENERGY: 218640 701.5807 2102.9040 1992.9833 103.3525 -206103.9517 17976.2501 125.5813 0.0000 34348.7243 -148752.5755 299.9760 -183101.2998 -148649.7980 300.3297 174.0483 206.0885 555115.7070 -9.9403 -10.1497 PRESSURE: 218680 -124.516 24.8997 209.945 63.975 -47.3128 -133.056 9.14618 -109.354 -111.66 GPRESSURE: 218680 -87.7849 89.885 204.432 -5.31961 29.357 -83.5596 20.877 -120.667 -126.855 PRESSAVG: 218680 81.6883 84.3566 156.121 128.843 56.708 -22.9823 3.8476 11.6417 -55.3518 GPRESSAVG: 218680 83.7089 81.5921 151.455 136.43 53.3477 -15.9815 -0.159499 10.932 -54.5464 TIMING: 218680 CPU: 663.425, 0.0029341/step Wall: 663.425, 0.0029341/step, 0.229284 hours remaining, 205.539062 MB of memory in use. ENERGY: 218680 760.9737 2047.8355 1980.7044 125.0572 -205912.3586 17613.1985 127.8684 0.0000 34561.3039 -148695.4170 301.8325 -183256.7209 -148601.9736 299.9303 -94.4963 -61.7610 554393.9786 27.6815 27.5034 PRESSURE: 218720 -115.294 149.176 151.509 163.977 -65.2669 -83.2347 38.9714 -89.9044 -386.229 GPRESSURE: 218720 -98.1808 205.019 228.9 45.2303 4.28609 -2.63945 -56.1335 -65.151 -361.603 PRESSAVG: 218720 -60.1974 41.3321 185.363 65.9334 115.225 -19.3596 23.6229 -22.2783 -87.2707 GPRESSAVG: 218720 -59.3677 41.2464 196.245 61.131 111.952 -28.8668 27.873 -17.9105 -85.7326 TIMING: 218720 CPU: 663.541, 0.00291974/step Wall: 663.541, 0.00291974/step, 0.228129 hours remaining, 205.539062 MB of memory in use. ENERGY: 218720 736.9859 2036.3019 1999.4765 121.4068 -205326.7249 17455.5748 123.1846 0.0000 34128.6528 -148725.1415 298.0540 -182853.7943 -148627.9124 299.5472 -188.9298 -151.8326 555765.2117 -10.7476 -11.0493 PRESSURE: 218760 -31.0682 56.3724 -37.0221 28.1217 -85.1899 -232.07 -65.7078 -245.311 -415.46 GPRESSURE: 218760 23.5569 62.7714 -62.5778 40.8408 -35.5244 -202.223 -26.4491 -257.976 -413.894 PRESSAVG: 218760 -115.152 -22.5891 -7.24826 -38.8844 93.7304 -68.2664 -76.2967 -80.4511 -141.369 GPRESSAVG: 218760 -121.595 -16.3777 -9.12359 -42.457 101.798 -63.8876 -90.2781 -91.0116 -143.394 TIMING: 218760 CPU: 663.658, 0.0029053/step Wall: 663.658, 0.0029053/step, 0.226968 hours remaining, 205.539062 MB of memory in use. ENERGY: 218760 734.9130 2146.0350 2011.3411 108.7456 -205826.1447 17566.6494 127.3783 0.0000 34428.7707 -148702.3116 300.6750 -183131.0823 -148608.7474 299.4897 -177.2392 -141.9540 554913.2019 -54.2636 -54.3971 PRESSURE: 218800 101.252 -135.974 -233.729 -195.074 -340.105 -53.6355 -171.423 -137.752 113.395 GPRESSURE: 218800 158.487 -207.903 -251.638 -179.784 -312.275 39.0072 -160.071 -178.039 140.383 PRESSAVG: 218800 77.463 22.0929 -91.9094 -16.9872 -116.591 -69.9843 -63.8121 -125.41 -107.911 GPRESSAVG: 218800 85.8796 14.9663 -97.0614 -13.3904 -124.1 -66.0031 -50.4813 -127.931 -108.907 TIMING: 218800 CPU: 663.776, 0.00295098/step Wall: 663.776, 0.00295098/step, 0.230504 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 218800 747.6102 2095.0249 1981.8268 107.7273 -205955.4431 17706.0137 117.8883 0.0000 34513.7627 -148685.5893 301.4173 -183199.3519 -148586.9065 300.9470 -41.8197 -4.4684 554007.7481 -49.0131 -49.0426 PRESSURE: 218840 148.107 -359.114 -124.822 -399.665 -331.763 -107.231 -79.0081 -268.007 -229.775 GPRESSURE: 218840 243.147 -273.408 -174.847 -356.238 -312.906 -170.125 -59.2192 -199.903 -246.256 PRESSAVG: 218840 194.568 -80.8544 -41.666 -133.926 -152.165 45.6873 14.6126 -92.4797 151.156 GPRESSAVG: 218840 192.612 -71.9298 -42.6168 -131.958 -148.012 41.2115 12.1096 -83.0687 148.74 TIMING: 218840 CPU: 663.893, 0.00292446/step Wall: 663.893, 0.00292446/step, 0.2284 hours remaining, 205.539062 MB of memory in use. ENERGY: 218840 719.6548 2110.5689 1981.2928 109.5890 -205700.3541 17505.4678 116.7800 0.0000 34376.9924 -148780.0083 300.2228 -183157.0008 -148676.2033 301.1297 -137.8104 -105.3385 555409.8251 64.5197 64.4463 PRESSURE: 218880 0.403816 -106.857 5.13392 -108.121 -160.15 -19.8058 41.6113 -153.837 205.819 GPRESSURE: 218880 69.1112 -85.24 44.9968 -67.5971 -119.119 -103.274 15.2141 -136.694 207.637 PRESSAVG: 218880 105.064 -126.916 -92.6431 -145.547 -130.607 -34.147 -61.4703 -193.028 2.87728 GPRESSAVG: 218880 102.19 -143.567 -94.0216 -142.694 -130.313 -33.6013 -63.2111 -203.269 5.37891 TIMING: 218880 CPU: 664.011, 0.00294853/step Wall: 664.011, 0.00294853/step, 0.230248 hours remaining, 205.539062 MB of memory in use. ENERGY: 218880 739.0887 2052.0736 1984.7506 109.3100 -206029.7627 17796.4870 116.5141 0.0000 34405.2974 -148826.2411 300.4700 -183231.5385 -148731.1653 299.6471 15.3575 52.5430 555194.6046 -7.5555 -7.5812 PRESSURE: 218920 -23.0428 -55.3376 -101.109 -35.4101 -109.589 2.16255 -67.2525 -15.8747 232.921 GPRESSURE: 218920 29.6508 -6.34653 -112.206 39.7582 -88.1483 -7.60177 -84.8836 6.70153 260.733 PRESSAVG: 218920 37.78 -3.00109 -111.647 6.53832 -86.0885 -60.9953 -66.9951 -144.737 31.1583 GPRESSAVG: 218920 41.4443 7.31185 -119.71 0.463094 -88.5794 -70.1991 -61.3703 -127.992 29.4935 TIMING: 218920 CPU: 664.127, 0.00290393/step Wall: 664.127, 0.00290393/step, 0.226733 hours remaining, 205.539062 MB of memory in use. ENERGY: 218920 747.6862 2088.4491 1972.1979 115.2913 -205677.7262 17671.8124 116.9383 0.0000 34209.0865 -148756.2644 298.7565 -182965.3510 -148660.9746 299.9997 33.4296 67.4118 555202.8988 -5.7167 -5.8805 PRESSURE: 218960 -44.1068 104.849 -119.229 143.893 -282.655 -131.39 -95.7195 -5.94879 -266.553 GPRESSURE: 218960 -36.275 26.8923 -56.6144 138.077 -248.213 -142.48 -37.8143 -42.7743 -209.44 PRESSAVG: 218960 81.0085 -3.47785 -64.4803 26.8383 -85.3603 -106.305 -51.1044 -52.5854 -39.0175 GPRESSAVG: 218960 79.9288 -8.62026 -52.6212 29.7841 -86.4591 -96.9693 -53.2349 -60.6699 -37.2319 TIMING: 218960 CPU: 664.243, 0.00290193/step Wall: 664.243, 0.00290192/step, 0.226544 hours remaining, 205.539062 MB of memory in use. ENERGY: 218960 739.2354 2138.4289 1977.4877 107.4708 -205807.0576 17546.0146 118.6625 0.0000 34417.1108 -148762.6467 300.5732 -183179.7575 -148663.7542 299.5220 -197.7716 -164.6428 555549.0788 -14.4564 -14.5874 PRESSURE: 219000 58.5154 2.6215 -77.3998 -7.81758 -97.4152 2.99148 -57.6826 187.112 113.787 GPRESSURE: 219000 60.5016 39.9499 -74.775 25.9275 -41.8046 111.489 -12.9755 133.499 148.368 PRESSAVG: 219000 155.105 -3.64048 -114.156 6.8804 -35.4787 -117.181 -69.2451 58.5131 26.0303 GPRESSAVG: 219000 152.486 6.46337 -117.613 0.411384 -30.0292 -112.935 -69.1654 52.2668 23.1775 TIMING: 219000 CPU: 664.36, 0.00293656/step Wall: 664.36, 0.00293656/step, 0.229215 hours remaining, 205.539062 MB of memory in use. ENERGY: 219000 786.4140 2065.0461 1982.2379 106.1370 -205863.2395 17736.8573 118.8089 0.0000 34319.1152 -148748.6230 299.7174 -183067.7382 -148651.9250 299.3728 24.9625 55.6884 555260.4066 48.5520 48.5447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 219000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 219000 WRITING COORDINATES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 219000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 219040 -124.508 179.26 82.61 122.352 87.0622 73.088 49.1394 224.537 -171.618 GPRESSURE: 219040 -48.5609 108.32 46.6842 167.487 133.193 118.537 109.255 160.06 -191.485 PRESSAVG: 219040 65.4757 74.5935 60.9472 40.6199 23.9673 -55.9342 31.7549 126.39 -47.8828 GPRESSAVG: 219040 68.5341 66.1991 58.3178 48.2218 18.4478 -61.2252 33.4257 137.046 -46.2115 TIMING: 219040 CPU: 664.564, 0.00508813/step Wall: 664.564, 0.00508813/step, 0.397101 hours remaining, 205.539062 MB of memory in use. ENERGY: 219040 710.7187 2085.4449 2009.3588 115.4395 -205981.6165 17727.4070 118.8665 0.0000 34446.8611 -148767.5201 300.8330 -183214.3811 -148681.7088 299.4577 -69.6877 -35.6175 556360.6599 13.8534 13.5901 PRESSURE: 219080 -34.3691 151.632 -173.893 92.2124 -100.007 129.918 -151.284 154.149 0.242107 GPRESSURE: 219080 22.1927 201.687 -206.422 -4.88943 -104.021 60.1399 -132.007 161.862 41.3976 PRESSAVG: 219080 -25.744 64.0295 -120.414 0.362289 11.3969 -49.3875 -115.936 19.3421 143.857 GPRESSAVG: 219080 -30.3001 67.4131 -108.591 -5.01062 16.0444 -38.8952 -116.694 22.8906 143.371 TIMING: 219080 CPU: 664.679, 0.0028739/step Wall: 664.679, 0.0028739/step, 0.22426 hours remaining, 205.539062 MB of memory in use. ENERGY: 219080 756.0390 2140.0747 1986.2488 112.8524 -205996.9334 17888.9660 119.8615 0.0000 34202.6129 -148790.2781 298.6999 -182992.8910 -148686.8426 301.0954 -44.7112 -13.4768 556751.0879 43.1700 43.0384 PRESSURE: 219120 -133.333 -17.6565 47.6111 -3.67175 244.617 -82.5318 90.8157 -97.0073 -85.7846 GPRESSURE: 219120 -61.6267 -37.254 51.5898 50.164 246.398 -10.8917 149.835 -104.795 -69.0054 PRESSAVG: 219120 -40.4974 82.236 -34.2742 65.4125 66.7195 83.9281 0.7938 90.7178 -46.4289 GPRESSAVG: 219120 -39.9275 78.9209 -39.3624 74.9724 64.6457 68.4968 -2.41992 83.8661 -45.5972 TIMING: 219120 CPU: 664.794, 0.00288624/step Wall: 664.794, 0.00288624/step, 0.225191 hours remaining, 205.539062 MB of memory in use. ENERGY: 219120 739.1836 2058.1935 1986.9950 109.6413 -206076.0113 17687.3806 116.5343 0.0000 34513.6650 -148864.4179 301.4164 -183378.0829 -148767.3117 299.3223 8.4998 38.5887 556701.2058 -6.7356 -6.9597 PRESSURE: 219160 -21.3014 -112.851 -39.8544 -131.414 -94.5423 161.561 -57.1169 102.009 -169.139 GPRESSURE: 219160 20.5512 -31.6319 -5.17491 -221.957 -66.7524 214.684 -14.5227 73.0749 -140.008 PRESSAVG: 219160 6.581 -112.743 -83.7916 -116.546 82.6521 78.1931 -70.1428 21.8243 -137.634 GPRESSAVG: 219160 8.6716 -114.399 -86.9249 -124.224 80.8657 77.7311 -64.332 30.4096 -138.43 TIMING: 219160 CPU: 664.909, 0.00286585/step Wall: 664.909, 0.00286585/step, 0.223568 hours remaining, 205.539062 MB of memory in use. ENERGY: 219160 739.3812 2179.4236 1989.1562 120.6527 -205787.1401 17510.3271 116.1212 0.0000 34253.0701 -148879.0080 299.1406 -183132.0781 -148785.1040 299.4241 -94.9942 -62.0697 556729.5807 -16.1337 -16.2976 PRESSURE: 219200 -117.621 -69.2514 -29.7702 -66.8448 200.214 -150.797 -27.4546 -169.475 -44.7451 GPRESSURE: 219200 -55.4869 -13.5882 27.801 -92.3242 241.742 -132.382 4.35263 -137.511 -58.1846 PRESSAVG: 219200 45.9486 -0.596381 -62.478 -5.48862 42.0964 61.2321 -75.4287 33.9446 -36.5195 GPRESSAVG: 219200 41.4713 0.183578 -57.8787 3.08608 44.1 69.5357 -86.506 25.6132 -34.7562 TIMING: 219200 CPU: 665.026, 0.00292042/step Wall: 665.026, 0.00292042/step, 0.227793 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 219200 713.2623 2110.2225 2006.3514 131.3465 -206086.9334 17879.5301 115.9442 0.0000 34297.8407 -148832.4358 299.5316 -183130.2765 -148731.6827 299.5734 12.6161 42.6903 556322.0116 17.1752 16.9384 PRESSURE: 219240 -250.713 81.902 -169.299 74.0369 -188.78 -65.8738 -132.837 -24.687 -26.5223 GPRESSURE: 219240 -159.933 72.5814 -80.2202 73.6243 -201.321 -37.1718 -234.054 -31.0296 1.0489 PRESSAVG: 219240 -13.2146 16.9044 26.5695 21.3114 11.9367 -77.1376 47.1036 -75.3386 106.438 GPRESSAVG: 219240 -15.8339 12.7407 25.2825 16.3048 15.1066 -82.3594 47.4225 -66.4042 105.877 TIMING: 219240 CPU: 665.14, 0.00286969/step Wall: 665.14, 0.00286969/step, 0.223804 hours remaining, 205.539062 MB of memory in use. ENERGY: 219240 728.5739 2183.4621 1998.9806 106.3773 -205933.8558 17576.3611 128.0090 0.0000 34476.4816 -148735.6102 301.0917 -183212.0918 -148635.8437 300.9529 -155.3384 -120.0685 555692.2202 35.0533 35.0498 PRESSURE: 219280 -136.592 -98.2767 8.30556 -79.0218 -248.091 -7.10486 25.6377 22.6667 -213.309 GPRESSURE: 219280 -79.5205 -21.9997 -35.1013 -98.6844 -196.452 27.5546 83.176 9.19506 -223.509 PRESSAVG: 219280 -133.959 -26.7368 -89.9425 -19.0492 3.13159 -35.7037 -64.0261 11.0379 2.64328 GPRESSAVG: 219280 -132.975 -22.3092 -94.0366 -20.616 -1.78316 -36.5741 -63.5238 1.54898 5.50644 TIMING: 219280 CPU: 665.256, 0.00288261/step Wall: 665.256, 0.00288261/step, 0.224779 hours remaining, 205.539062 MB of memory in use. ENERGY: 219280 767.4491 2119.9570 2005.1415 108.1611 -205860.7224 17690.1758 123.2680 0.0000 34331.8186 -148714.7513 299.8283 -183046.5700 -148620.5552 300.6448 -199.3306 -166.4938 556016.5348 -42.7280 -43.0838 PRESSURE: 219320 -200.136 -69.2718 -103.413 -35.5497 -323.334 103.553 -27.4831 -30.6436 -75.4127 GPRESSURE: 219320 -183.206 -127.093 -116.382 -53.8954 -268.649 76.3411 9.89439 -48.8207 -42.1343 PRESSAVG: 219320 18.8333 -44.9897 -35.0277 -18.3104 -123.509 -22.6627 14.3973 -69.475 203.175 GPRESSAVG: 219320 19.9518 -39.6794 -35.513 -21.6538 -120.06 -24.3573 23.7355 -71.4656 197.81 TIMING: 219320 CPU: 665.372, 0.00290794/step Wall: 665.372, 0.00290794/step, 0.226723 hours remaining, 205.539062 MB of memory in use. ENERGY: 219320 748.0346 2096.7475 1977.7270 118.3339 -205910.8450 17693.5694 118.6474 0.0000 34400.0740 -148757.7112 300.4244 -183157.7852 -148652.8846 300.1098 -199.6276 -164.6633 556216.7320 32.8332 32.5673 PRESSURE: 219360 -231.063 -68.3068 189.347 -19.7016 -472.152 263.542 221.552 165.883 -388.578 GPRESSURE: 219360 -198.312 -20.206 111.944 -132.687 -500.358 217.479 221.459 98.3978 -292.894 PRESSAVG: 219360 -112.045 -156.402 27.9701 -112.358 7.50873 101.338 84.321 -27.1239 -8.45039 GPRESSAVG: 219360 -114.19 -159.453 27.705 -110.196 4.95798 109.074 77.549 -28.1974 -3.37792 TIMING: 219360 CPU: 665.488, 0.00288736/step Wall: 665.488, 0.00288736/step, 0.225086 hours remaining, 205.539062 MB of memory in use. ENERGY: 219360 728.7725 2084.9905 1976.7291 109.8697 -205711.2061 17338.8094 116.3693 0.0000 34528.3828 -148827.2828 301.5450 -183355.6655 -148725.4101 300.4304 -363.9310 -330.5213 557702.0775 -37.6623 -37.5366 PRESSURE: 219400 -177.673 110.897 115.455 99.3009 64.437 78.1486 137.722 18.5105 -197.999 GPRESSURE: 219400 -121.057 198.551 94.8707 78.2482 33.1275 174.661 168.291 34.0935 -116.492 PRESSAVG: 219400 44.5682 -13.5986 65.9932 12.7462 -131.111 170.391 83.5999 79.5443 56.9358 GPRESSAVG: 219400 49.4793 -14.7291 71.8679 14.6699 -133.061 170.809 82.2199 89.9045 54.8698 TIMING: 219400 CPU: 665.604, 0.00290037/step Wall: 665.604, 0.00290037/step, 0.226068 hours remaining, 205.539062 MB of memory in use. ENERGY: 219400 747.5649 2117.0608 1994.0039 119.8414 -206027.1909 17740.2151 102.1936 0.0000 34397.6301 -148808.6811 300.4031 -183206.3112 -148713.1690 301.4978 -103.7449 -68.1405 556621.8587 -9.8690 -9.5705 PRESSURE: 219440 18.5233 147.254 56.8335 157.527 213.479 50.6129 30.4978 133.051 260.187 GPRESSURE: 219440 71.8561 25.0241 53.8264 197.775 249.232 63.5818 -33.4081 56.1444 280.633 PRESSAVG: 219440 -47.02 14.6393 16.8932 3.87488 76.2071 136.527 15.2262 148.12 -27.4179 GPRESSAVG: 219440 -41.8933 12.7317 18.628 0.698499 69.2048 135.077 18.2023 137.759 -25.3154 TIMING: 219440 CPU: 665.72, 0.00291529/step Wall: 665.72, 0.00291529/step, 0.227198 hours remaining, 205.539062 MB of memory in use. ENERGY: 219440 720.3222 2134.7636 1958.2358 125.8112 -206109.5512 17957.6624 106.6668 0.0000 34317.9326 -148788.1566 299.7070 -183106.0893 -148691.4092 300.4104 164.0634 200.5738 556209.4743 0.5898 0.6654 PRESSURE: 219480 -127.551 66.2832 198.832 28.5578 20.0091 -135.91 123.837 50.3535 -86.0938 GPRESSURE: 219480 -89.4863 7.23036 95.8433 93.6288 11.3689 -71.6288 127.637 5.53029 -8.37447 PRESSAVG: 219480 -0.839893 17.8259 42.6388 0.535477 86.2801 -167.303 -29.4916 -20.1865 12.456 GPRESSAVG: 219480 -5.04116 19.3639 42.5541 -0.228056 91.5125 -165.053 -33.9688 -10.2037 11.9423 TIMING: 219480 CPU: 665.837, 0.00292036/step Wall: 665.837, 0.00292036/step, 0.227561 hours remaining, 205.539062 MB of memory in use. ENERGY: 219480 729.3615 2085.8965 1974.7798 106.9733 -205898.2463 17665.3517 113.0561 0.0000 34383.4270 -148839.4004 300.2790 -183222.8274 -148738.5896 300.3837 -64.5454 -28.8306 557342.9876 32.6321 32.8045 PRESSURE: 219520 24.691 169.347 76.9625 158.338 -51.9554 -107.317 14.7831 -30.6628 -26.2728 GPRESSURE: 219520 15.5541 215.064 16.3155 156.961 -11.9789 -35.337 133.715 -59.4831 48.1548 PRESSAVG: 219520 -10.6895 22.8005 16.6343 4.20368 66.7733 -114.246 -49.9641 28.2861 53.2736 GPRESSAVG: 219520 -14.7235 32.0509 19.1833 3.6068 69.5874 -117.03 -39.7859 19.7924 54.745 TIMING: 219520 CPU: 665.955, 0.00294483/step Wall: 665.955, 0.00294483/step, 0.229435 hours remaining, 205.539062 MB of memory in use. ENERGY: 219520 770.8760 2157.9540 1984.2443 120.7256 -206144.9238 17827.4194 115.2143 0.0000 34356.3223 -148812.1678 300.0423 -183168.4901 -148716.0705 301.0246 -17.8457 17.2434 556989.2488 36.4524 36.5363 PRESSURE: 219560 -59.395 4.22262 -37.2127 -20.6393 -62.9837 6.82153 -124.248 42.4872 51.0898 GPRESSURE: 219560 -56.8844 19.4321 -42.2802 -29.3667 -56.0997 7.76618 -109.12 29.6904 146.683 PRESSAVG: 219560 -27.552 55.6189 52.3375 38.7972 -133.056 -198.189 -23.4803 -149.316 96.5493 GPRESSAVG: 219560 -23.5969 52.8985 43.3374 39.9151 -134.758 -192.249 -18.9372 -148.782 95.135 TIMING: 219560 CPU: 666.07, 0.00289117/step Wall: 666.07, 0.00289117/step, 0.225222 hours remaining, 205.539062 MB of memory in use. ENERGY: 219560 745.4548 2129.1280 1986.0568 115.4529 -206098.8866 17798.7754 117.4950 0.0000 34428.6481 -148777.8756 300.6739 -183206.5237 -148683.2658 300.6150 -23.7630 11.2329 556763.2422 -21.3528 -21.0734 PRESSURE: 219600 155.066 -24.5158 -83.206 5.6185 92.8309 84.7492 -70.7766 120.347 -135.522 GPRESSURE: 219600 125.107 -73.365 -54.1161 71.2639 173.978 -25.3457 13.2802 113.609 -81.3331 PRESSAVG: 219600 -49.7793 -104.641 -39.5167 -109.977 49.8201 14.2893 -88.1756 46.6604 -46.7227 GPRESSAVG: 219600 -51.8598 -112.116 -21.1042 -106.574 46.8324 1.79941 -93.482 52.9975 -42.1371 TIMING: 219600 CPU: 666.188, 0.00292827/step Wall: 666.188, 0.00292827/step, 0.228079 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 219600 742.5324 2087.4371 1973.6875 105.3711 -206284.4663 17861.8509 125.4188 0.0000 34651.8216 -148736.3470 302.6230 -183388.1686 -148638.4548 301.2628 37.4583 72.5839 556400.3425 -15.5606 -15.7215 PRESSURE: 219640 75.1332 -41.5714 -87.1927 -32.6246 246.71 -81.6263 0.447803 -21.2329 41.8268 GPRESSURE: 219640 164.884 20.2283 -48.2825 -81.4988 290.901 -153.495 34.0872 51.9157 13.3878 PRESSAVG: 219640 -6.75439 69.1 -44.9075 92.971 131.165 35.813 19.5312 67.513 -101.587 GPRESSAVG: 219640 2.50958 73.306 -59.49 88.1615 130.506 38.087 21.5049 65.7686 -110.588 TIMING: 219640 CPU: 666.304, 0.00290735/step Wall: 666.304, 0.00290735/step, 0.226418 hours remaining, 205.539062 MB of memory in use. ENERGY: 219640 718.9018 2152.9377 2009.8210 119.1056 -206378.2255 18096.9258 121.0595 0.0000 34350.6823 -148808.7919 299.9931 -183159.4742 -148710.1058 300.1290 121.2232 156.3910 556072.2538 7.6079 7.4760 PRESSURE: 219680 44.0368 36.344 -67.0032 39.9493 141.858 -208.7 1.42261 -82.3693 88.7227 GPRESSURE: 219680 39.8522 68.598 -106.866 -2.00064 196.606 -186.511 58.0131 -15.7828 150.03 PRESSAVG: 219680 -9.39553 15.1694 -133.809 31.4787 112.719 -214.784 -39.3949 -109.817 -6.91399 GPRESSAVG: 219680 -19.5873 19.6029 -124.836 28.6318 114.356 -199.069 -51.2653 -120.911 1.59598 TIMING: 219680 CPU: 666.421, 0.0029208/step Wall: 666.421, 0.0029208/step, 0.227433 hours remaining, 205.539062 MB of memory in use. ENERGY: 219680 741.7825 2053.6535 1985.8821 120.2452 -206278.1695 18047.3598 118.7675 0.0000 34346.0693 -148864.4096 299.9528 -183210.4789 -148766.8609 300.1605 91.5392 128.8293 556011.4349 32.1364 32.1216 PRESSURE: 219720 29.0814 -61.7078 117.2 -83.5112 -80.6321 16.3959 148.336 59.3738 -47.5619 GPRESSURE: 219720 18.4142 12.7732 101.718 -114.339 11.5783 7.44638 123.247 0.199739 -42.5989 PRESSAVG: 219720 7.5828 -9.37536 68.9952 -19.2119 59.6891 -33.1917 103.27 28.5927 -41.7157 GPRESSAVG: 219720 9.40837 -11.7654 66.5307 -13.8113 61.9177 -47.2966 101.08 30.1485 -46.2727 TIMING: 219720 CPU: 666.538, 0.00293923/step Wall: 666.538, 0.00293923/step, 0.228835 hours remaining, 205.539062 MB of memory in use. ENERGY: 219720 708.7548 2083.8966 1975.0045 104.0726 -205892.4958 17826.8304 125.2325 0.0000 34245.1925 -148823.5120 299.0718 -183068.7045 -148727.7656 299.5429 -33.0375 -4.2021 556052.0220 8.5187 8.3511 PRESSURE: 219760 -390.474 -9.73731 77.1993 -24.3138 -303.774 -137.926 135.722 -63.5224 -209.037 GPRESSURE: 219760 -345.118 73.7311 42.5958 -33.3936 -275.182 -139.629 113.54 4.8384 -180.83 PRESSAVG: 219760 55.5313 67.2081 21.0892 42.0157 19.5046 -37.888 65.0783 29.2361 -89.8232 GPRESSAVG: 219760 56.6212 60.0219 7.81527 44.1732 17.4196 -30.4629 71.2929 38.3755 -86.6645 TIMING: 219760 CPU: 666.655, 0.00292637/step Wall: 666.655, 0.00292637/step, 0.227801 hours remaining, 205.539062 MB of memory in use. ENERGY: 219760 797.5768 2105.2587 1986.2700 122.8930 -205819.0394 17398.6810 124.2474 0.0000 34377.1726 -148906.9398 300.2244 -183284.1125 -148815.9860 299.8116 -301.0953 -267.0433 556966.2127 -4.9291 -4.2079 PRESSURE: 219800 -122.12 149.101 35.7071 139.002 -8.27429 -22.6632 37.6245 123.199 -338.327 GPRESSURE: 219800 -102.255 140.02 63.0489 174.419 56.8659 -24.8746 -31.9067 36.3033 -325.863 PRESSAVG: 219800 -91.6043 -60.0859 4.25757 -61.9385 82.7415 -18.2417 33.5569 97.9832 18.3031 GPRESSAVG: 219800 -91.1423 -54.1943 14.4389 -61.8227 81.7937 -24.5419 31.1883 95.6056 18.3537 TIMING: 219800 CPU: 666.774, 0.00297185/step Wall: 666.774, 0.00297185/step, 0.231309 hours remaining, 205.539062 MB of memory in use. ENERGY: 219800 759.3175 2093.8574 2000.5918 119.8915 -205905.6971 17786.9855 117.0118 0.0000 34143.1860 -148884.8557 298.1809 -183028.0417 -148796.6462 299.1378 -156.2406 -123.7508 557382.8593 3.1468 3.0017 PRESSURE: 219840 -3.47262 111.766 -1.98855 114.41 -15.2428 -88.8998 22.3782 5.24324 52.889 GPRESSURE: 219840 30.0184 141.841 -28.5536 85.9924 -20.1125 -99.8096 -92.0179 -26.6487 112.903 PRESSAVG: 219840 27.3505 6.63147 15.1328 1.83606 47.2461 -87.8283 37.3236 29.1597 -116.133 GPRESSAVG: 219840 22.072 12.1453 10.9761 -5.20414 57.7811 -82.4622 41.4919 24.334 -121.496 TIMING: 219840 CPU: 666.89, 0.00288417/step Wall: 666.89, 0.00288417/step, 0.224452 hours remaining, 205.539062 MB of memory in use. ENERGY: 219840 709.1780 2136.0330 2019.7367 122.5941 -206049.8724 17814.5606 111.0139 0.0000 34401.2070 -148735.5491 300.4343 -183136.7562 -148642.3722 300.3289 11.3912 40.9363 556300.0539 -13.8455 -13.8809 PRESSURE: 219880 219.485 47.9481 192.25 26.015 -241.525 34.0361 87.1064 80.2107 -70.6718 GPRESSURE: 219880 205.475 58.0133 163.418 7.75746 -172.698 49.2261 84.5323 48.9567 -34.2881 PRESSAVG: 219880 117.926 14.765 90.857 -11.0838 -35.2594 7.04842 56.3528 91.6007 -46.2963 GPRESSAVG: 219880 119.629 -3.15284 93.7338 -0.697859 -41.3147 3.15278 47.6394 99.707 -42.8888 TIMING: 219880 CPU: 667.007, 0.00294417/step Wall: 667.007, 0.00294417/step, 0.229089 hours remaining, 205.539062 MB of memory in use. ENERGY: 219880 714.0671 2116.0340 1985.1204 116.4405 -205809.7065 17685.5344 113.3110 0.0000 34297.9686 -148781.2305 299.5327 -183079.1991 -148678.1098 300.3331 -30.9042 -0.5035 557287.0489 12.1236 11.8085 PRESSURE: 219920 -239.406 -31.5541 153.683 -12.943 -56.8802 145.295 -59.2423 91.7607 23.6972 GPRESSURE: 219920 -206.995 -21.5406 64.8384 -79.1847 -9.00379 150.169 -11.0781 122.599 45.1787 PRESSAVG: 219920 -71.595 48.8679 147.427 43.218 -87.9071 67.1623 -16.1719 56.0605 9.6394 GPRESSAVG: 219920 -71.2403 57.9003 149.071 36.7308 -88.3831 63.1679 -9.14929 53.8718 11.2735 TIMING: 219920 CPU: 667.125, 0.00295301/step Wall: 667.125, 0.00295301/step, 0.229744 hours remaining, 205.539062 MB of memory in use. ENERGY: 219920 748.8466 2076.3551 1982.8195 113.0178 -205592.7647 17352.5646 115.0104 0.0000 34379.0638 -148825.0868 300.2409 -183204.1507 -148720.2189 298.7694 -90.8629 -56.9400 556849.9824 -49.9542 -49.4500 PRESSURE: 219960 -18.4482 -80.8385 360.208 26.9343 67.5524 -8.46853 131.765 -18.2151 79.9445 GPRESSURE: 219960 -21.8321 -53.3343 321.238 58.4867 137.402 -30.6729 138.612 -84.6791 112.395 PRESSAVG: 219960 -175.172 7.6592 224.17 72.6978 -32.9156 100.256 0.0557179 64.7269 171.157 GPRESSAVG: 219960 -164.881 7.86297 221.137 66.9119 -35.4859 104.125 3.74679 65.5175 164.623 TIMING: 219960 CPU: 667.243, 0.00292888/step Wall: 667.243, 0.00292888/step, 0.227835 hours remaining, 205.539062 MB of memory in use. ENERGY: 219960 718.4802 2087.3475 1976.5946 110.1091 -205820.1065 17764.5949 115.4001 0.0000 34258.7264 -148788.8537 299.1900 -183047.5801 -148690.3436 300.3795 43.0162 75.9880 556820.6281 -12.3102 -11.9147 PRESSURE: 220000 -100.016 -90.0773 173.324 -0.113874 73.4065 -139.056 -71.2247 -130.73 111.763 GPRESSURE: 220000 -33.4244 -109.05 166.683 -41.9648 93.822 -126.648 -38.7249 -170.485 120.025 PRESSAVG: 220000 36.7243 -129.709 118.452 -23.6099 -84.7923 -63.8273 -126.107 -64.5541 118.198 GPRESSAVG: 220000 27.0865 -125.556 123.63 -14.2838 -77.2972 -57.8901 -127.516 -69.3952 122.638 TIMING: 220000 CPU: 667.361, 0.00296922/step Wall: 667.361, 0.00296922/step, 0.230939 hours remaining, 205.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220000 716.2604 2102.1438 1975.8134 113.1376 -206162.7916 17915.4692 121.1420 0.0000 34456.6063 -148762.2188 300.9181 -183218.8251 -148664.7214 300.1188 28.3846 60.1407 556338.0296 23.3766 24.1423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 220040 -118.915 68.3804 147.074 57.1222 380.995 -70.898 -2.33076 -57.3279 209.726 GPRESSURE: 220040 -59.4283 0.543982 127.229 98.8436 419.381 -80.9569 -30.6319 -97.725 220.592 PRESSAVG: 220040 -17.5512 60.878 126.685 100.156 47.434 69.3813 -75.3559 82.6847 11.325 GPRESSAVG: 220040 -12.6209 58.4991 116.29 99.7541 38.1437 63.4074 -75.6881 84.131 15.652 TIMING: 220040 CPU: 667.497, 0.00339583/step Wall: 667.497, 0.00339583/step, 0.264082 hours remaining, 205.539062 MB of memory in use. ENERGY: 220040 750.3853 2085.4916 1994.0643 124.4456 -206444.5329 18261.6336 117.0934 0.0000 34386.6118 -148724.8074 300.3068 -183111.4192 -148635.6582 301.0166 157.2686 193.5148 555785.4173 13.7360 13.7249 PRESSURE: 220080 189.894 143.759 -63.9166 23.4211 26.367 -84.9308 -8.45989 -36.7983 -61.413 GPRESSURE: 220080 191.455 157.947 -25.9091 -40.4741 48.5054 -68.1625 -77.0201 -25.5697 19.9404 PRESSAVG: 220080 -28.6907 -31.7387 47.8445 -95.678 213.837 -95.684 1.28717 -70.1512 -131.821 GPRESSAVG: 220080 -33.2394 -28.8924 51.8997 -101.688 217.493 -96.5601 5.73761 -57.4048 -131.752 TIMING: 220080 CPU: 667.613, 0.0029007/step Wall: 667.613, 0.0029007/step, 0.225546 hours remaining, 205.539062 MB of memory in use. ENERGY: 220080 729.2390 2054.2266 1989.7088 113.3532 -206144.2405 17955.7386 122.8672 0.0000 34388.0444 -148791.0627 300.3193 -183179.1071 -148694.8214 300.1374 51.6161 86.6335 556528.3183 17.7749 17.5005 PRESSURE: 220120 35.7348 25.7558 -234.228 -141.526 239.663 -61.5875 -134.016 74.3921 -157.037 GPRESSURE: 220120 86.5847 17.5631 -194.714 -120.893 217.063 -163.421 -82.6418 96.2556 -76.5405 PRESSAVG: 220120 -12.9621 75.6171 -145.42 -74.1677 75.8753 -84.1149 -51.1728 23.4876 -118.907 GPRESSAVG: 220120 -11.9277 76.9575 -147.393 -73.8322 74.666 -83.4996 -51.976 7.83815 -119.417 TIMING: 220120 CPU: 667.728, 0.00287863/step Wall: 667.728, 0.00287863/step, 0.223798 hours remaining, 205.539062 MB of memory in use. ENERGY: 220120 801.2163 2112.5053 1969.6066 112.8636 -206106.3807 17960.5869 109.4881 0.0000 34134.0308 -148906.0830 298.1010 -183040.1139 -148804.3174 299.8043 39.4535 75.7025 556830.8935 -18.6646 -18.8930 PRESSURE: 220160 53.0046 95.8606 -36.1568 -59.7614 290.413 -2.72064 122.888 25.7115 134.907 GPRESSURE: 220160 72.4584 129.914 -62.9354 -77.7519 317.47 3.82864 166.912 127.007 194.136 PRESSAVG: 220160 -25.9155 41.9377 -63.9191 -118.669 95.4145 -27.3544 66.9284 59.8125 6.82392 GPRESSAVG: 220160 -29.7269 46.6303 -64.2931 -117.538 103.79 -22.3304 61.1987 58.8413 1.58974 TIMING: 220160 CPU: 667.845, 0.00290817/step Wall: 667.845, 0.00290817/step, 0.226062 hours remaining, 205.539062 MB of memory in use. ENERGY: 220160 776.9467 2029.1496 1985.2197 117.9001 -206088.2989 17936.1950 100.8852 0.0000 34233.0817 -148908.9208 298.9660 -183142.0025 -148816.2219 298.6440 159.4418 194.6884 556337.7251 25.4410 25.2175 PRESSURE: 220200 -164.151 55.6063 -82.9845 -50.0003 -42.3327 -95.4186 62.5413 -154.26 138.1 GPRESSURE: 220200 -122.103 103.786 -166.879 -91.4437 39.3981 -40.1741 63.1993 -105.281 108.529 PRESSAVG: 220200 -123.266 100.07 -139.727 -39.8793 46.9562 45.7724 20.422 18.8791 176.899 GPRESSAVG: 220200 -119.026 88.4779 -137.616 -43.3776 43.4523 39.2563 24.5645 17.5656 175.519 TIMING: 220200 CPU: 667.962, 0.00292815/step Wall: 667.962, 0.00292815/step, 0.227582 hours remaining, 205.539062 MB of memory in use. ENERGY: 220200 731.2290 2072.4499 1991.5108 123.9604 -206001.0952 17689.9396 98.8830 0.0000 34280.8692 -149012.2534 299.3834 -183293.1226 -148913.2144 298.7975 -22.7945 8.6081 556927.4263 33.5296 33.3152 PRESSURE: 220240 -185.42 9.14418 7.1205 -32.4131 -89.5448 75.8982 100.004 54.7419 -56.5172 GPRESSURE: 220240 -130.089 -20.8885 -13.8449 -67.8852 -99.2605 124.634 122.01 6.06396 2.06967 PRESSAVG: 220240 -31.2876 11.0495 44.6706 -46.072 -52.7261 33.6284 172.06 -20.7145 95.4714 GPRESSAVG: 220240 -35.8395 11.8804 41.5452 -37.3225 -51.0206 45.1742 177.147 -23.0749 98.5512 TIMING: 220240 CPU: 668.08, 0.00296472/step Wall: 668.08, 0.00296472/step, 0.230392 hours remaining, 205.539062 MB of memory in use. ENERGY: 220240 715.2570 2130.1109 1982.2359 117.0426 -206181.1094 17604.6224 111.4550 0.0000 34431.8597 -149088.5259 300.7020 -183520.3856 -148993.3837 299.0910 -110.4939 -75.7600 558035.0478 3.8192 3.8971 PRESSURE: 220280 -84.9897 -136.453 -57.3374 -124.29 -34.7775 -288.413 -29.6271 -245.533 -294.476 GPRESSURE: 220280 -64.2366 -153.246 -38.3603 -94.3902 7.4917 -268.927 -17.8429 -184.617 -263.409 PRESSAVG: 220280 17.3026 -29.166 82.0908 -52.1308 97.3961 -141.225 115.035 -118.488 -151.888 GPRESSAVG: 220280 16.8946 -30.2463 88.9464 -51.1157 93.886 -153.815 108.595 -111.545 -147.565 TIMING: 220280 CPU: 668.198, 0.0029518/step Wall: 668.198, 0.00295179/step, 0.229354 hours remaining, 205.539062 MB of memory in use. ENERGY: 220280 735.8673 2013.5511 1987.7017 134.6795 -205842.5614 17612.9441 105.1370 0.0000 34104.1567 -149148.5241 297.8401 -183252.6807 -149048.0672 298.9092 -138.0811 -106.7181 558203.8048 -12.3963 -12.2614 LDB: ============= START OF LOAD BALANCING ============== 671.608 LDB: ============== END OF LOAD BALANCING =============== 671.608 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 671.61 PRESSURE: 220320 -22.7148 35.8713 -10.4353 77.4366 8.13447 14.5365 -5.99472 12.7994 95.8261 GPRESSURE: 220320 35.9169 42.9779 -85.6648 -46.4109 -26.762 75.8692 8.98932 -77.7317 173.617 PRESSAVG: 220320 -29.2463 -83.8724 34.1525 -46.7704 -75.2625 -55.8755 42.7085 -32.8992 72.7455 GPRESSAVG: 220320 -20.8653 -85.3586 35.7821 -48.1039 -78.0216 -54.5342 41.07 -32.7807 66.8249 TIMING: 220320 CPU: 668.317, 0.00296407/step Wall: 668.317, 0.00296407/step, 0.230275 hours remaining, 205.988281 MB of memory in use. ENERGY: 220320 695.1886 2121.8495 1976.1282 120.5166 -206131.4407 17748.6256 98.8834 0.0000 34286.8525 -149083.3964 299.4356 -183370.2488 -148983.5915 298.3002 27.0819 60.9240 557057.5095 -10.5878 -10.6874 PRESSURE: 220360 -54.1804 -90.336 -11.8067 -118.578 21.6019 79.2374 56.5628 136.028 -135.944 GPRESSURE: 220360 -32.4284 -15.4481 61.0428 -170.587 82.3377 44.2655 39.9681 221.306 -123.452 PRESSAVG: 220360 30.4773 -77.1278 -21.5296 -76.8982 -78.4554 9.30189 17.1524 29.853 14.9657 GPRESSAVG: 220360 24.5776 -75.7278 -22.2239 -78.8815 -80.4955 14.3653 11.1655 25.7007 21.1867 TIMING: 220360 CPU: 668.432, 0.00286594/step Wall: 668.432, 0.00286594/step, 0.22262 hours remaining, 206.191406 MB of memory in use. ENERGY: 220360 778.2237 2063.6851 1962.6322 113.1689 -206185.3532 17768.8231 104.2506 0.0000 34287.2704 -149107.2991 299.4393 -183394.5695 -149009.7384 299.4803 -56.1741 -24.5142 556402.9808 -11.0041 -11.5771 LDB: ============= START OF LOAD BALANCING ============== 671.899 LDB: Largest compute 4827 load 0.028586 is 24.3% of average load 0.117704 LDB: Average compute 0.001719 is 1.5% of average load 0.117704 LDB: TIME 671.902 LOAD: AVG 0.117704 MAX 0.159471 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.191 MB LDB: TIME 671.902 LOAD: AVG 0.117704 MAX 0.159471 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.191 MB LDB: TIME 671.902 LOAD: AVG 0.117704 MAX 0.159471 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.191 MB LDB: ============== END OF LOAD BALANCING =============== 671.904 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 671.908 PRESSURE: 220400 131.851 -161.896 -90.0879 -150.076 -320.531 -133.928 55.6548 -58.5621 -68.5711 GPRESSURE: 220400 125.556 -190.414 -72.2436 -161.159 -265.764 -145.911 139.842 -121.879 -30.4717 PRESSAVG: 220400 -3.47191 -58.4279 -60.8435 -61.5461 0.282457 2.28604 62.5303 71.6704 28.6269 GPRESSAVG: 220400 -4.82733 -69.7074 -60.2374 -60.9906 10.3572 -1.33885 64.4877 71.0274 19.5221 TIMING: 220400 CPU: 668.557, 0.00312997/step Wall: 668.557, 0.00312997/step, 0.243094 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220400 742.5199 2050.6988 1966.0525 117.8127 -206211.6190 17815.0249 104.7808 0.0000 34346.2412 -149068.4881 299.9543 -183414.7294 -148972.5759 299.2704 -85.7505 -56.8933 557406.8217 8.4792 8.3506 PRESSURE: 220440 -197.095 -181.61 17.0291 -156.798 -64.8698 -120.459 130.826 -23.2457 -98.8709 GPRESSURE: 220440 -231.527 -172.997 16.4574 -112.539 -2.79727 -172.424 77.2244 9.69975 -28.7071 PRESSAVG: 220440 -79.7294 -151.237 -72.7649 -135.939 -61.5214 -33.8542 45.1104 56.5676 60.1725 GPRESSAVG: 220440 -73.5621 -140.53 -72.2676 -140.983 -66.1618 -40 41.0949 60.1679 58.5111 TIMING: 220440 CPU: 668.672, 0.00288799/step Wall: 668.672, 0.00288799/step, 0.224268 hours remaining, 204.761719 MB of memory in use. ENERGY: 220440 727.0705 2087.6207 1997.7810 120.8061 -205660.1408 17463.7240 109.3703 0.0000 33997.8269 -149155.9414 296.9115 -183153.7683 -149055.3699 298.9530 -120.2787 -87.6771 557690.4491 -27.0261 -27.0710 PRESSURE: 220480 -29.3861 -48.243 -88.1068 -72.2594 -199.917 -238.077 23.8721 -88.9861 -60.6599 GPRESSURE: 220480 -49.6867 -56.0876 -97.3294 19.0933 -173.356 -206.47 -11.7721 -101.264 39.5411 PRESSAVG: 220480 30.627 -80.8588 -196.774 -79.2556 -24.4708 -82.3464 -67.1576 42.7322 33.3799 GPRESSAVG: 220480 25.4381 -88.2831 -195.294 -67.5154 -27.3774 -75.2474 -57.2168 42.8553 41.2471 TIMING: 220480 CPU: 668.788, 0.0028836/step Wall: 668.788, 0.0028836/step, 0.223896 hours remaining, 204.761719 MB of memory in use. ENERGY: 220480 730.7129 2115.7025 1996.1335 117.5013 -206175.0950 17757.0449 114.6263 0.0000 34240.1039 -149103.2698 299.0273 -183343.3737 -148999.7131 298.7718 -96.6542 -61.1670 557000.2781 13.1787 13.1026 PRESSURE: 220520 -206.276 -17.2561 29.1622 -42.2603 50.2632 -37.3883 34.5846 133.772 -186.884 GPRESSURE: 220520 -144.259 4.66157 12.3866 -75.7459 51.2371 -8.15175 58.3607 102.556 -150.872 PRESSAVG: 220520 0.0707372 -84.3809 -94.2683 -102.363 -105.312 -192.106 -36.3742 -24.7285 -39.0149 GPRESSAVG: 220520 -0.527055 -71.2955 -95.6641 -115.988 -105.697 -196.359 -46.4442 -30.0068 -38.5509 TIMING: 220520 CPU: 668.904, 0.00290476/step Wall: 668.904, 0.00290476/step, 0.225506 hours remaining, 204.761719 MB of memory in use. ENERGY: 220520 729.7452 2078.1636 1961.4219 121.7874 -206247.1108 17804.3469 115.1081 0.0000 34207.4348 -149229.1030 298.7420 -183436.5378 -149141.0954 299.4360 -114.2992 -81.2977 556380.3940 -48.0853 -48.2584 PRESSURE: 220560 -76.7162 59.3519 -187.047 -2.34425 -35.1378 -268.015 -273.471 -108.507 14.0869 GPRESSURE: 220560 -21.3599 30.0064 -120.7 -22.9427 -17.4346 -270.601 -364.215 -92.0193 28.7123 PRESSAVG: 220560 -79.643 37.5781 7.27445 -16.0512 124.969 -166.198 -47.6852 -5.37919 -92.8322 GPRESSAVG: 220560 -75.5777 26.857 6.57994 -8.69318 125.353 -158.077 -38.274 -0.904303 -97.6951 TIMING: 220560 CPU: 669.02, 0.00289386/step Wall: 669.02, 0.00289386/step, 0.224628 hours remaining, 204.761719 MB of memory in use. ENERGY: 220560 747.1578 2025.0794 1967.4050 111.6594 -206086.9445 17781.7625 113.4335 0.0000 34123.2492 -149217.1976 298.0068 -183340.4467 -149114.0569 300.0649 -32.5890 -3.3608 556661.6792 -15.8354 -15.9732 PRESSURE: 220600 -347.617 -39.1985 399.79 -89.609 -102.286 -34.7221 233.895 34.4694 -234.387 GPRESSURE: 220600 -278.056 14.8514 388.078 -109.464 -153.014 -86.869 259.684 -42.3933 -165.315 PRESSAVG: 220600 -95.2149 -2.73423 103.66 -51.979 -22.1908 -69.789 -16.7617 56.9457 177.727 GPRESSAVG: 220600 -94.6755 13.8132 94.5046 -59.0513 -27.8579 -74.0149 -19.2066 53.9916 182.451 TIMING: 220600 CPU: 669.134, 0.00286724/step Wall: 669.134, 0.00286724/step, 0.222529 hours remaining, 204.761719 MB of memory in use. ENERGY: 220600 745.5715 2079.4644 1966.6213 109.4584 -206206.8071 17705.2809 120.2273 0.0000 34218.0075 -149262.1757 298.8344 -183480.1832 -149166.9629 299.7892 -228.0967 -198.7950 557013.2493 20.1072 19.9725 PRESSURE: 220640 -108.328 85.4428 222.89 -1.39993 89.2771 68.4333 52.4936 36.6433 -156.013 GPRESSURE: 220640 -48.7079 94.4834 233.679 -87.3568 105.253 -9.48446 6.2709 34.5567 -135.019 PRESSAVG: 220640 -172.002 10.3539 254.127 -55.8242 37.0347 -96.6088 86.6886 -85.1851 86.968 GPRESSAVG: 220640 -174.391 0.490768 260.256 -53.8563 39.5942 -104.183 88.4959 -81.3358 86.1493 TIMING: 220640 CPU: 669.25, 0.00289061/step Wall: 669.25, 0.0028906/step, 0.224311 hours remaining, 204.761719 MB of memory in use. ENERGY: 220640 726.0692 2064.2983 1992.2509 113.2913 -206141.6196 17655.6514 116.8250 0.0000 34153.3578 -149319.8757 298.2698 -183473.2335 -149221.3076 298.9152 -58.3546 -26.1579 555420.9508 -15.9999 -16.2160 PRESSURE: 220680 -125.939 1.69793 3.00078 -64.6525 -146.193 -65.4706 -218.526 -85.6383 -133.682 GPRESSURE: 220680 -62.1103 -13.4653 15.0946 -56.2032 -114.268 -35.8708 -233.535 -79.0201 -128.794 PRESSAVG: 220680 -63.552 69.6833 137.558 -22.0892 -17.7581 62.0299 -63.5722 28.3082 99.9775 GPRESSAVG: 220680 -59.7585 70.7202 137.009 -24.2072 -15.9525 52.5043 -55.8243 39.5623 92.8647 TIMING: 220680 CPU: 669.368, 0.00294336/step Wall: 669.368, 0.00294336/step, 0.228372 hours remaining, 204.761719 MB of memory in use. ENERGY: 220680 707.6828 2041.2255 1986.4364 112.2765 -206306.1668 17626.2191 120.0644 0.0000 34364.8438 -149347.4184 300.1167 -183712.2621 -149248.4676 298.6198 -135.2712 -101.7242 555947.5573 6.2225 5.7179 PRESSURE: 220720 -109.496 122.839 130.456 181.614 168.413 -188.2 -95.3665 -213.307 -49.3562 GPRESSURE: 220720 -79.9561 180.008 119.57 158.264 193.008 -159.547 -128.85 -377.899 -6.62092 PRESSAVG: 220720 -61.9679 57.8276 47.3972 55.2953 1.6769 -45.7614 -182.548 -71.1715 -142.615 GPRESSAVG: 220720 -65.7743 65.152 53.1696 62.2181 2.514 -31.4506 -192.426 -82.5199 -139.854 TIMING: 220720 CPU: 669.483, 0.00288831/step Wall: 669.483, 0.00288831/step, 0.224069 hours remaining, 204.761719 MB of memory in use. ENERGY: 220720 738.6093 2050.7926 1998.6393 129.0326 -206424.9007 17903.4908 124.7736 0.0000 34059.2036 -149420.3589 297.4475 -183479.5625 -149326.8331 298.7539 3.1871 35.4770 555780.3011 -67.6352 -67.7046 PRESSURE: 220760 135.104 -36.2257 51.9098 127.252 226.425 9.771 -71.265 -29.798 -326.434 GPRESSURE: 220760 139.211 0.101091 70.6619 20.8044 250.236 28.4512 -108.288 -80.4969 -257.139 PRESSAVG: 220760 -29.0745 -63.2311 73.7887 43.0966 151.215 -17.5921 -115.908 -40.6153 42.6989 GPRESSAVG: 220760 -29.2682 -77.5178 72.0161 37.7928 154.347 -12.9379 -114.909 -38.7939 41.2238 TIMING: 220760 CPU: 669.599, 0.00288723/step Wall: 669.599, 0.00288723/step, 0.223953 hours remaining, 204.761719 MB of memory in use. ENERGY: 220760 721.9405 2040.6794 1985.4354 117.3997 -206546.8926 17909.0355 124.2229 0.0000 34168.1330 -149480.0462 298.3988 -183648.1791 -149380.4788 298.5498 11.6984 44.1026 556091.0483 54.9467 55.4343 PRESSURE: 220800 -125.217 -200.056 53.923 -15.2235 -49.7602 175.497 54.1635 60.708 -50.737 GPRESSURE: 220800 -65.9322 -230.456 -66.2513 -13.5183 -26.258 143.964 103.633 13.1927 -32.8817 PRESSAVG: 220800 -105.51 -142.591 28.5641 41.2968 20.6334 100.982 -26.9345 30.1395 -60.7456 GPRESSAVG: 220800 -110.678 -133.27 23.1082 39.2318 18.6891 97.6084 -28.0369 33.3056 -55.122 TIMING: 220800 CPU: 669.714, 0.00288375/step Wall: 669.714, 0.00288375/step, 0.223651 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220800 730.7973 2031.3745 1979.4337 140.1017 -206381.4782 17746.5946 125.7435 0.0000 34197.8746 -149429.5583 298.6585 -183627.4329 -149333.3775 298.0567 -75.2379 -41.6906 555822.4698 -48.5409 -49.0369 PRESSURE: 220840 -94.1399 -152.371 -147.435 -58.4673 -134.878 73.2023 -70.614 -30.2169 70.0491 GPRESSURE: 220840 -48.7214 -159.366 -216.36 -47.2906 -124.618 67.8664 1.37203 33.6874 100.201 PRESSAVG: 220840 -69.0854 -137.435 -84.302 8.17727 36.1512 126.672 -33.248 -6.51173 27.7833 GPRESSAVG: 220840 -66.9667 -144.832 -70.4269 12.4557 38.0284 123.433 -35.5603 -10.1933 22.9227 TIMING: 220840 CPU: 669.83, 0.00289834/step Wall: 669.83, 0.00289834/step, 0.22475 hours remaining, 204.761719 MB of memory in use. ENERGY: 220840 747.4855 2039.4000 1979.6584 119.5325 -206230.5675 17712.3775 116.6872 0.0000 34114.6576 -149400.7688 297.9318 -183515.4264 -149311.4575 298.3086 -52.9895 -24.3793 556199.7021 -1.7170 -2.0052 PRESSURE: 220880 -29.89 89.3149 96.4417 87.7829 65.761 38.895 163.622 51.6211 58.0105 GPRESSURE: 220880 44.2791 132.955 52.2814 62.4229 72.8987 -26.3013 76.5001 44.4949 80.8103 PRESSAVG: 220880 13.1874 -95.8256 -22.7237 -43.5079 49.0744 29.5206 42.6948 -7.74471 46.7661 GPRESSAVG: 220880 15.1701 -87.7962 -27.7638 -45.7282 49.5389 27.1832 44.0528 -3.91352 43.973 TIMING: 220880 CPU: 669.946, 0.0029037/step Wall: 669.946, 0.0029037/step, 0.225133 hours remaining, 204.761719 MB of memory in use. ENERGY: 220880 718.7315 2065.8953 1994.1929 116.2970 -206375.1666 17893.2840 118.0811 0.0000 34069.5439 -149399.1409 297.5378 -183468.6848 -149307.6645 298.9925 31.2938 65.9960 555716.9375 36.3426 36.2274 PRESSURE: 220920 180.096 143.314 -115.907 -9.57678 -165.939 -15.956 -40.5898 17.6995 -325.115 GPRESSURE: 220920 144.419 71.0308 -134.795 70.3164 -149.973 27.4175 0.793317 -9.1278 -206.699 PRESSAVG: 220920 -34.7799 128.736 -17.7885 42.8423 -65.8395 -55.923 72.928 -10.038 40.9827 GPRESSAVG: 220920 -34.0071 121.792 -20.0102 44.1486 -68.6276 -50.5319 74.9145 -6.74829 44.4638 TIMING: 220920 CPU: 670.062, 0.00289969/step Wall: 670.062, 0.00289969/step, 0.22479 hours remaining, 204.761719 MB of memory in use. ENERGY: 220920 725.7504 2108.1097 1981.6563 124.6020 -206392.3977 17767.5716 112.5164 0.0000 34208.4920 -149363.6994 298.7513 -183572.1914 -149268.9159 298.4574 -103.6528 -70.7508 555153.1699 -19.8789 -19.3903 PRESSURE: 220960 38.6738 169.12 -167.605 -18.6514 -58.3921 -65.8182 -114.011 -11.9077 -25.2918 GPRESSURE: 220960 70.8686 169.269 -143.609 -79.2252 -31.3317 -51.8961 -70.5618 -62.0073 13.9967 PRESSAVG: 220960 134.816 176.96 -64.2501 -0.943538 23.0162 -49.8193 -9.45807 -6.11627 -52.174 GPRESSAVG: 220960 135.909 174.44 -66.6049 -7.72117 21.9582 -50.0703 -11.0331 -17.0684 -53.2629 TIMING: 220960 CPU: 670.178, 0.00288984/step Wall: 670.178, 0.00288984/step, 0.223995 hours remaining, 204.761719 MB of memory in use. ENERGY: 220960 692.9488 2093.2216 1964.3287 117.1772 -206254.5768 17768.4239 120.6156 0.0000 34169.2703 -149328.5908 298.4087 -183497.8612 -149227.3471 298.7807 -15.0033 17.8446 555694.5285 35.2194 34.8680 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 221000 WRITING COORDINATES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 221000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 221000 77.4689 62.4838 147.636 -40.371 -64.5669 -87.6421 84.9078 -28.3731 263.216 GPRESSURE: 221000 126.69 124.912 194.027 -122.293 -19.4744 -138.53 -11.1726 -13.6865 282.501 PRESSAVG: 221000 48.1378 -21.6188 -57.2108 -174.932 -185.632 -23.8866 -63.7556 33.7451 40.2068 GPRESSAVG: 221000 43.5676 -21.7932 -53.8933 -166.744 -181.195 -27.7244 -56.2386 42.8257 41.3331 TIMING: 221000 CPU: 670.333, 0.00387217/step Wall: 670.333, 0.00387217/step, 0.300093 hours remaining, 204.761719 MB of memory in use. ENERGY: 221000 721.1574 2101.0116 1955.3964 103.1581 -206532.8981 18009.4295 125.1357 0.0000 34142.9778 -149374.6316 298.1791 -183517.6094 -149273.2876 298.8013 92.0393 129.9055 555014.2076 -32.4291 -32.0981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 221000 PRESSURE: 221040 140.294 3.75051 -63.4715 19.8214 7.38828 -126.659 -166.19 -173.945 -22.5236 GPRESSURE: 221040 212.418 -83.7443 -72.4867 97.9105 -3.71634 -228.284 -115.204 -103.3 20.6705 PRESSAVG: 221040 -28.1608 84.9109 88.3448 43.5292 -2.76604 7.79646 -0.193867 13.733 61.9399 GPRESSAVG: 221040 -25.7064 84.1281 95.285 42.4177 -4.33287 10.4017 -3.62861 10.1396 60.5008 TIMING: 221040 CPU: 670.452, 0.00297457/step Wall: 670.452, 0.00297456/step, 0.230496 hours remaining, 204.761719 MB of memory in use. ENERGY: 221040 715.0319 2083.8334 1965.7386 117.2915 -206626.3973 17962.6354 114.6038 0.0000 34228.9860 -149438.2767 298.9302 -183667.2627 -149337.4148 298.9186 41.7195 76.4574 555359.6658 10.3377 10.1538 PRESSURE: 221080 -32.2256 -7.26002 105.607 96.3574 -17.3191 48.3167 77.6271 -42.1653 103.392 GPRESSURE: 221080 -39.0611 -19.6772 159.647 98.2323 45.0259 1.55027 155.644 -81.6347 150.716 PRESSAVG: 221080 85.1252 -71.207 33.5785 -14.3731 -54.5952 4.62133 -24.484 -58.7876 44.6242 GPRESSAVG: 221080 78.8983 -62.3125 22.9893 -30.0406 -50.9405 7.29256 -20.2671 -58.3543 48.8528 TIMING: 221080 CPU: 670.566, 0.00286762/step Wall: 670.566, 0.00286763/step, 0.222177 hours remaining, 204.761719 MB of memory in use. ENERGY: 221080 754.4980 2064.6550 1964.7320 114.6239 -206452.2106 17840.5363 122.2095 0.0000 34191.4013 -149399.5547 298.6020 -183590.9560 -149299.0781 298.5874 17.9492 52.2269 555562.9390 25.0514 25.6035 PRESSURE: 221120 -0.843312 -43.5101 -170.188 68.6532 -89.0428 158.221 -106.121 23.3346 272.337 GPRESSURE: 221120 60.8113 -77.5712 -189.069 64.7767 -79.1661 162.882 -129.898 -4.80311 285.085 PRESSAVG: 221120 -57.5849 28.6566 -77.8174 145.376 -8.52606 40.4043 -51.4138 -90.3029 -23.6212 GPRESSAVG: 221120 -48.4623 15.6271 -73.0272 158.945 -17.3079 35.5243 -59.6563 -90.1182 -23.6139 TIMING: 221120 CPU: 670.681, 0.00286362/step Wall: 670.681, 0.00286362/step, 0.221835 hours remaining, 204.761719 MB of memory in use. ENERGY: 221120 763.6200 2064.4058 1995.5285 112.7647 -206441.9208 17845.7613 121.4711 0.0000 34215.2469 -149323.1225 298.8103 -183538.3694 -149215.9808 298.8958 60.8170 88.9100 555483.6093 -29.9107 -29.7947 PRESSURE: 221160 27.5263 -239.301 -149.034 -127.349 273.427 25.8545 -95.7461 -68.2436 166.6 GPRESSURE: 221160 53.7986 -300.24 -151.85 -142.972 309.191 83.3635 -122.754 -46.631 211.49 PRESSAVG: 221160 -107.129 -54.501 -135.619 52.1216 65.2008 34.8693 -83.0521 -94.2458 94.328 GPRESSAVG: 221160 -103.876 -41.3539 -139.621 46.9883 69.5943 28.043 -80.1544 -80.2243 87.9169 TIMING: 221160 CPU: 670.797, 0.0029005/step Wall: 670.797, 0.0029005/step, 0.22466 hours remaining, 204.761719 MB of memory in use. ENERGY: 221160 688.8454 2147.7537 1990.2067 105.7609 -206662.3848 18022.2223 112.0329 0.0000 34282.4525 -149313.1104 299.3972 -183595.5629 -149213.1801 299.2559 155.8514 191.4933 554730.1296 17.4667 17.8782 PRESSURE: 221200 -64.3523 -152.461 -22.6764 -23.7653 42.847 144.246 -21.1807 112.257 29.836 GPRESSURE: 221200 -2.87577 -109.698 34.2911 -72.7395 86.46 109.493 5.39904 90.5065 38.5883 PRESSAVG: 221200 -9.03219 -168.617 -150.594 -36.2574 109.481 97.4534 -111.455 32.7317 -3.14077 GPRESSAVG: 221200 -14.9998 -178.992 -141.358 -36.6714 106.994 96.4023 -112.951 22.0002 4.9885 TIMING: 221200 CPU: 670.912, 0.00286922/step Wall: 670.912, 0.00286922/step, 0.222205 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 221200 728.3409 2125.0654 1958.2696 123.0316 -206409.9442 17789.6383 113.9237 0.0000 34294.2759 -149277.3989 299.5004 -183571.6748 -149190.5385 300.3160 2.7769 40.7242 555103.6359 32.4359 32.3276 PRESSURE: 221240 132.427 -44.6779 220.463 44.2125 -111.099 -186.226 105.365 -183.661 -89.2309 GPRESSURE: 221240 162.334 -87.682 208.962 47.4832 -75.4895 -89.8683 86.6896 -162.086 -47.8513 PRESSAVG: 221240 28.3632 -125.053 78.5974 -17.4815 -40.8153 41.322 14.6057 22.7461 -3.9144 GPRESSAVG: 221240 31.07 -130.68 83.5208 -10.642 -41.6239 56.2064 7.30999 15.4802 -6.31812 TIMING: 221240 CPU: 671.027, 0.00289347/step Wall: 671.027, 0.00289348/step, 0.224052 hours remaining, 204.761719 MB of memory in use. ENERGY: 221240 789.3678 2133.2206 1975.3040 118.3171 -206532.7317 17971.8937 112.8392 0.0000 34007.3699 -149424.4194 296.9948 -183431.7894 -149333.2750 299.3695 -22.6345 12.9978 554852.2007 -5.4555 -5.6240 PRESSURE: 221280 51.989 192.13 252.216 197.945 -32.035 -284.445 93.5119 -177.671 -216.671 GPRESSURE: 221280 122.363 103.927 284.721 257.159 17.5888 -224.011 64.0541 -122.846 -229.058 PRESSAVG: 221280 52.2653 55.5691 241.617 102.634 161.911 -151.323 100.892 -93.4901 -43.3539 GPRESSAVG: 221280 57.6559 71.7201 226.446 98.4518 163.236 -164.835 123.184 -86.0362 -50.0779 TIMING: 221280 CPU: 671.144, 0.00290959/step Wall: 671.144, 0.00290959/step, 0.225267 hours remaining, 204.761719 MB of memory in use. ENERGY: 221280 708.5317 2107.1418 1990.2757 104.1165 -206592.9698 17819.2125 120.1492 0.0000 34203.2442 -149540.2983 298.7054 -183743.5425 -149442.5060 298.7367 -65.5723 -29.7021 554448.4386 56.9408 56.9382 PRESSURE: 221320 -112.945 -35.7131 186.767 -140.044 -369.049 -198.903 69.9169 -72.7603 -368.836 GPRESSURE: 221320 -124.749 -69.0359 96.0668 -157.367 -320.439 -253.381 173.183 8.67216 -309.438 PRESSAVG: 221320 87.4971 5.71391 177.573 -52.503 -26.3368 -94.4925 39.1373 33.7674 -196.991 GPRESSAVG: 221320 76.5153 0.61092 173.732 -50.1892 -26.6113 -80.4964 34.3778 32.8435 -187.067 TIMING: 221320 CPU: 671.258, 0.00285897/step Wall: 671.258, 0.00285897/step, 0.221316 hours remaining, 204.761719 MB of memory in use. ENERGY: 221320 805.1457 2045.1858 1971.7660 118.9392 -206246.7187 17577.7158 115.5654 0.0000 34104.8893 -149507.5115 297.8465 -183612.4009 -149411.0934 298.4820 -283.6098 -251.5420 555739.0838 -45.2770 -45.7211 PRESSURE: 221360 -245.727 15.7904 267.348 -77.8099 -44.7044 -184.858 183.212 -137.717 -237.91 GPRESSURE: 221360 -159.735 -29.468 158.421 -8.46752 -25.9432 -174.34 253.799 -158.103 -228.174 PRESSAVG: 221360 68.7348 -46.967 161.114 -146.094 47.2656 -153.531 65.0038 -69.7324 -122.378 GPRESSAVG: 221360 73.3627 -37.7474 175.976 -146.622 49.9384 -158.718 56.796 -72.5294 -130.101 TIMING: 221360 CPU: 671.373, 0.00287269/step Wall: 671.373, 0.00287269/step, 0.222346 hours remaining, 204.761719 MB of memory in use. ENERGY: 221360 717.7247 2083.4571 1982.9496 109.5644 -206499.8897 17650.6986 111.1963 0.0000 34292.9255 -149551.3736 299.4886 -183844.2990 -149454.9571 298.8000 -176.1136 -137.9509 555190.4424 -2.1258 -2.2665 PRESSURE: 221400 6.67782 -15.9011 36.1132 -55.6111 220.039 -21.3088 -50.2112 -18.9906 153.9 GPRESSURE: 221400 2.49089 84.3092 74.0573 -83.399 277.5 -45.9829 31.0133 70.6035 199.21 PRESSAVG: 221400 -18.3209 -10.5921 150.064 -73.4928 117.187 -61.7022 56.9361 -35.3226 -49.0601 GPRESSAVG: 221400 -20.5839 -27.9975 151.856 -71.5676 116.06 -55.8546 58.0663 -36.6647 -45.047 TIMING: 221400 CPU: 671.489, 0.00289841/step Wall: 671.489, 0.00289841/step, 0.224305 hours remaining, 204.761719 MB of memory in use. ENERGY: 221400 697.5235 2107.2108 2000.8973 116.2106 -207048.7543 18277.1586 105.5461 0.0000 34179.2964 -149564.9111 298.4963 -183744.2075 -149469.9568 298.8561 126.8720 159.7338 554407.7100 16.6019 16.8096 PRESSURE: 221440 36.4367 -74.2767 48.9808 -86.0846 -107.449 121.621 88.783 19.758 -19.6515 GPRESSURE: 221440 88.9024 16.3115 -43.1273 -121.148 -56.9405 84.066 67.9415 -3.07316 -21.1667 PRESSAVG: 221440 -1.0653 40.7926 112.645 17.1468 -28.5156 1.21646 89.1049 -43.2641 -44.0661 GPRESSAVG: 221440 -0.894763 51.6599 107.862 17.1997 -26.676 -5.42507 89.2332 -46.6727 -45.6643 TIMING: 221440 CPU: 671.605, 0.00291027/step Wall: 671.605, 0.00291027/step, 0.22519 hours remaining, 204.761719 MB of memory in use. ENERGY: 221440 774.4611 2090.5720 1989.4773 114.6727 -206689.5752 17930.8438 110.2818 0.0000 34182.8618 -149496.4047 298.5274 -183679.2666 -149403.1936 298.3502 -30.2214 3.5984 554481.7903 -24.5490 -24.4117 PRESSURE: 221480 -38.9395 -8.29419 -192.108 -10.514 -1.43886 67.711 -14.4097 -13.5572 -206.171 GPRESSURE: 221480 24.0526 20.5571 -281.446 -20.1818 -67.474 57.7986 41.4569 -33.8511 -96.0223 PRESSAVG: 221480 -19.1867 -13.3009 -150.321 -22.383 58.3519 22.046 -32.9903 -76.8452 19.5227 GPRESSAVG: 221480 -21.5076 -11.1085 -155.802 -29.8537 60.7973 25.2053 -32.9872 -73.3303 18.8505 TIMING: 221480 CPU: 671.722, 0.00292042/step Wall: 671.722, 0.00292042/step, 0.225943 hours remaining, 204.761719 MB of memory in use. ENERGY: 221480 731.3036 2117.8374 1960.0613 116.4763 -206395.5258 17593.5400 110.6803 0.0000 34290.8277 -149474.7993 299.4703 -183765.6270 -149372.7426 298.1727 -82.1832 -46.4813 554800.6727 19.5626 19.3801 PRESSURE: 221520 -19.6249 222.407 -179.101 254.242 33.8857 -172.613 27.3246 -163.265 -122.352 GPRESSURE: 221520 -31.3171 191.169 -271.87 230.013 122.882 -164.698 94.6857 -214.658 -88.2204 PRESSAVG: 221520 -23.0465 85.0744 -187.015 102.271 147.87 35.2783 -3.57726 -7.98363 -83.4061 GPRESSAVG: 221520 -23.389 79.9176 -183.773 107.353 144.079 27.2331 -3.14653 -13.9679 -80.1696 TIMING: 221520 CPU: 671.838, 0.00289422/step Wall: 671.838, 0.00289422/step, 0.223884 hours remaining, 204.761719 MB of memory in use. ENERGY: 221520 707.7090 2096.2615 1973.7432 118.3286 -206276.8726 17605.2478 112.3666 0.0000 34162.6008 -149500.6152 298.3505 -183663.2160 -149413.8630 298.3319 -36.0305 1.1147 554912.8574 13.8057 13.5070 PRESSURE: 221560 86.2196 28.8692 23.1984 116.996 -241.204 -77.9072 228.825 -8.78788 -362.951 GPRESSURE: 221560 105.457 63.3687 30.1683 99.6433 -197.237 -35.6702 257.08 17.4954 -322.805 PRESSAVG: 221560 73.1039 108.831 -207.605 176.743 16.1625 -80.9441 5.78615 -48.7848 -94.641 GPRESSAVG: 221560 74.5442 104.79 -202.904 172.537 14.8773 -77.7093 7.25625 -48.7453 -96.4458 TIMING: 221560 CPU: 671.954, 0.00289169/step Wall: 671.954, 0.0028917/step, 0.223657 hours remaining, 204.761719 MB of memory in use. ENERGY: 221560 737.0299 2067.1647 1986.8988 114.7194 -206053.2253 17392.5322 106.8547 0.0000 34096.4333 -149551.5924 297.7726 -183648.0256 -149453.9051 297.8743 -172.6452 -138.1951 555115.8277 -1.7916 -2.3414 PRESSURE: 221600 24.3661 125.867 -51.7086 195.855 -142.886 -42.5266 -12.8337 104.532 -141.882 GPRESSURE: 221600 10.5879 197.171 -72.6953 179.202 -85.4131 -88.5593 54.7836 142.914 -76.5595 PRESSAVG: 221600 83.0805 46.2487 -74.95 129.96 -150.277 -150.842 58.5563 -32.5685 -146.311 GPRESSAVG: 221600 83.711 40.7729 -79.0373 140.004 -146.799 -157.009 58.3262 -28.6931 -150.387 TIMING: 221600 CPU: 672.07, 0.0029181/step Wall: 672.07, 0.0029181/step, 0.225666 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 221600 716.9002 2113.1794 1968.4904 112.3929 -206060.5774 17639.8750 102.5697 0.0000 33895.4347 -149511.7351 296.0173 -183407.1698 -149418.6866 296.9365 -86.8008 -50.4616 555279.8495 -71.1692 -71.1586 PRESSURE: 221640 -69.4976 12.3787 14.1739 71.0024 -12.5802 -0.351878 19.1168 171.876 336.21 GPRESSURE: 221640 -80.1773 -52.402 -11.1039 88.5457 8.53647 83.8274 67.9588 183.251 450.932 PRESSAVG: 221640 51.698 50.7644 26.325 117.918 -12.6574 16.198 34.9462 176.32 111.852 GPRESSAVG: 221640 46.9399 60.3666 32.5638 110.311 -13.9293 21.4898 25.0303 174.841 118.055 TIMING: 221640 CPU: 672.186, 0.00289992/step Wall: 672.186, 0.00289992/step, 0.224228 hours remaining, 204.761719 MB of memory in use. ENERGY: 221640 701.5186 2075.7683 1980.3409 118.7176 -206994.5637 18187.2923 118.0822 0.0000 34453.8059 -149359.0380 300.8937 -183812.8439 -149263.2336 299.2269 84.7109 126.4304 554433.5394 50.2974 50.3552 PRESSURE: 221680 -209.091 -181.614 -1.4894 -161.443 -369.96 31.1975 19.4553 90.0186 240.475 GPRESSURE: 221680 -151.558 -205.454 60.3134 -135.067 -305.582 20.1396 -97.4377 47.1897 228.314 PRESSAVG: 221680 -43.4314 -67.6203 80.0255 -32.7877 -186.547 -93.519 85.0719 54.8073 98.4996 GPRESSAVG: 221680 -42.9677 -77.1357 70.7037 -24.6968 -190.772 -100.889 82.606 52.3504 102.266 TIMING: 221680 CPU: 672.303, 0.0029157/step Wall: 672.303, 0.0029157/step, 0.225416 hours remaining, 204.761719 MB of memory in use. ENERGY: 221680 711.8740 2148.9864 1945.3456 109.5449 -206269.2171 17698.9394 120.4661 0.0000 34201.2250 -149332.8356 298.6878 -183534.0607 -149241.4722 298.9787 -112.8585 -76.2751 555717.7088 -43.8264 -43.8244 PRESSURE: 221720 -163.805 -17.066 134.082 -24.4729 -457.651 238.412 231.527 113.976 -292.913 GPRESSURE: 221720 -165.098 -115.951 84.9295 26.2521 -420.143 330.548 204.197 22.3892 -215.829 PRESSAVG: 221720 -65.2238 -58.9327 15.0452 -46.7114 -78.8116 79.6998 78.0162 45.2958 199.062 GPRESSAVG: 221720 -67.233 -57.5111 25.3551 -47.5501 -77.4 89.1647 79.8942 49.5268 199.004 TIMING: 221720 CPU: 672.419, 0.00290261/step Wall: 672.419, 0.00290261/step, 0.224372 hours remaining, 204.761719 MB of memory in use. ENERGY: 221720 747.9391 2046.4391 1997.1574 119.6128 -205596.1070 17155.0666 117.4434 0.0000 34054.4123 -149358.0363 297.4057 -183412.4486 -149253.8495 297.7409 -304.7893 -267.0233 556022.3447 18.3422 18.1237 PRESSURE: 221760 -268.129 -7.00685 -56.8523 -4.8361 -133.559 274.27 8.12118 96.702 4.18027 GPRESSURE: 221760 -235.325 -10.2483 -8.83086 -25.8503 -131.024 268.238 -38.5259 165.593 67.612 PRESSAVG: 221760 -12.3469 -66.0299 18.5951 -73.6578 -169.59 254.111 119.456 84.4737 24.966 GPRESSAVG: 221760 -13.3829 -60.9911 5.00209 -73.8423 -169.991 256.997 128.87 81.4035 25.8094 TIMING: 221760 CPU: 672.536, 0.00293414/step Wall: 672.536, 0.00293414/step, 0.226777 hours remaining, 204.761719 MB of memory in use. ENERGY: 221760 732.2538 2078.1734 2002.2741 113.5815 -206004.6377 17576.3831 123.9775 0.0000 34115.6826 -149262.3117 297.9407 -183377.9943 -149168.8232 297.7923 -132.5026 -99.5789 556283.2318 -52.3238 -52.5215 PRESSURE: 221800 151.397 148.678 -38.9869 110.802 -152.464 270.307 -124.526 157.252 -32.1614 GPRESSURE: 221800 116.561 134.385 -108.968 73.2835 -82.5172 214.236 -115.351 189.682 45.4567 PRESSAVG: 221800 -19.3323 43.9833 -15.3848 35.5555 59.495 241.005 -25.4938 87.9317 17.0393 GPRESSAVG: 221800 -17.5724 48.3936 -12.3227 31.8056 59.736 240.991 -24.5505 87.1045 16.7305 TIMING: 221800 CPU: 672.653, 0.00291357/step Wall: 672.653, 0.00291357/step, 0.225154 hours remaining, 204.761719 MB of memory in use. ENERGY: 221800 736.2159 2061.7935 1968.1699 116.3051 -206510.0499 17859.0708 121.5279 0.0000 34367.2627 -149279.7040 300.1379 -183646.9668 -149182.9024 298.7115 -11.0761 26.5003 555520.5437 19.0673 19.6313 PRESSURE: 221840 129.829 80.2549 200.824 -18.4449 -180.143 185.729 52.6181 155.626 -107.845 GPRESSURE: 221840 117.534 52.4751 214.691 -45.8516 -92.2972 174.69 64.5174 200.616 -78.2322 PRESSAVG: 221840 128.58 38.5838 19.6296 -26.5616 -61.1754 118.59 -103.057 35.5965 -92.8379 GPRESSAVG: 221840 127.135 42.4434 20.7097 -36.719 -59.8458 115.66 -107.734 38.4513 -93.6922 TIMING: 221840 CPU: 672.769, 0.00288783/step Wall: 672.769, 0.00288783/step, 0.223133 hours remaining, 204.761719 MB of memory in use. ENERGY: 221840 712.5920 2060.4662 1955.6420 119.8929 -206161.4869 17715.4478 120.4554 0.0000 34281.6827 -149195.3080 299.3905 -183476.9907 -149100.9305 298.6425 -52.7193 -17.6651 555945.9616 -8.4777 -8.8011 PRESSURE: 221880 75.3927 129.015 74.1712 31.0076 -219.12 107.304 -23.5991 74.8144 40.1249 GPRESSURE: 221880 112.554 107.248 115.287 -1.00436 -193.61 77.6964 -84.0847 47.0924 79.7309 PRESSAVG: 221880 3.24625 137.093 97.7392 21.3244 -58.0121 54.5247 -23.4653 35.8181 -10.7713 GPRESSAVG: 221880 2.51173 137.147 92.9465 23.5446 -60.0708 60.4761 -17.2499 28.5719 -6.23338 TIMING: 221880 CPU: 672.884, 0.00287633/step Wall: 672.884, 0.00287633/step, 0.222212 hours remaining, 204.761719 MB of memory in use. ENERGY: 221880 738.5196 2031.4919 1982.2426 110.0681 -206382.5615 17822.7179 120.5345 0.0000 34329.8708 -149247.1162 299.8113 -183576.9869 -149152.1400 298.9770 -34.5342 -0.4419 555719.9540 -21.8457 -21.2641 PRESSURE: 221920 147.666 -58.1138 34.0416 -110.765 -45.5164 -79.3682 22.8748 -83.5779 -111.48 GPRESSURE: 221920 169.261 -74.1124 -43.8274 -147.028 16.0169 -130.325 171.974 -13.9027 -91.432 PRESSAVG: 221920 68.0478 62.1948 118.659 -1.54901 -45.3951 -8.44009 47.356 -30.7737 41.1389 GPRESSAVG: 221920 75.4526 54.9373 117.88 5.91895 -45.6372 -14.6767 45.2457 -21.2317 36.6045 TIMING: 221920 CPU: 672.999, 0.00287491/step Wall: 672.999, 0.00287491/step, 0.222071 hours remaining, 204.761719 MB of memory in use. ENERGY: 221920 751.3951 2081.2948 1977.5152 113.9707 -206009.0311 17717.4090 111.9969 0.0000 34081.2078 -149174.2417 297.6397 -183255.4495 -149072.9040 298.1864 -3.1101 31.2821 555246.0461 21.2639 22.1400 PRESSURE: 221960 90.379 26.8335 -276.844 -10.5038 -6.03397 -16.8385 -217.375 54.0241 80.8185 GPRESSURE: 221960 156.83 34.4953 -282.212 32.6147 57.1746 -15.0644 -264.167 -36.5895 42.438 PRESSAVG: 221960 -53.4377 35.5371 -88.4969 -13.9828 19.5848 1.28288 -45.5266 29.8522 -1.93662 GPRESSAVG: 221960 -57.6683 40.917 -83.8191 -16.8847 24.9314 8.90221 -46.0366 21.2538 -5.68164 TIMING: 221960 CPU: 673.113, 0.00286968/step Wall: 673.113, 0.00286968/step, 0.221635 hours remaining, 204.761719 MB of memory in use. ENERGY: 221960 740.4719 2057.3309 1980.6091 123.6754 -206082.9054 17660.6465 114.8144 0.0000 34290.1497 -149115.2074 299.4644 -183405.3571 -149017.9199 298.4560 55.0545 85.4810 555302.1987 -11.9298 -12.8062 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 222000 WRITING COORDINATES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 222000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 222000 44.8953 35.1874 -11.8027 7.12376 -408.168 30.9146 79.3644 191.006 1.28087 GPRESSURE: 222000 74.3765 -102.256 -37.0978 9.1338 -364.649 33.1907 11.7412 187.002 37.7204 PRESSAVG: 222000 178.973 -99.7937 -269.762 -132.29 6.35299 -75.604 -172.562 45.7978 -80.8385 GPRESSAVG: 222000 179.571 -101.34 -274.618 -135.271 1.9766 -76.8208 -171.509 40.56 -76.5626 TIMING: 222000 CPU: 673.381, 0.00668093/step Wall: 673.381, 0.00668093/step, 0.515916 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 222000 783.1366 2025.4146 1985.3905 121.4534 -205958.3762 17603.6412 120.2240 0.0000 34222.6602 -149096.4558 298.8750 -183319.1159 -148996.4669 299.1424 -120.6639 -84.1840 555741.2356 34.8292 34.9950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 222000 PRESSURE: 222040 -4.28975 42.662 91.6339 38.4399 -137.955 -101.667 138.988 45.0113 -19.0196 GPRESSURE: 222040 20.6028 107.609 142.013 7.50162 -50.6715 -45.1656 66.1465 -42.0061 -34.1035 PRESSAVG: 222040 106.737 -63.9115 -107.177 -86.746 -283.538 -79.0871 -44.0514 84.9068 89.7982 GPRESSAVG: 222040 100.697 -68.7458 -102.309 -84.284 -278.319 -94.4263 -49.9847 106.295 90.409 TIMING: 222040 CPU: 673.499, 0.00296916/step Wall: 673.499, 0.00296916/step, 0.229252 hours remaining, 204.761719 MB of memory in use. ENERGY: 222040 750.7446 2095.8041 1999.0199 101.3054 -205787.4375 17555.8691 114.2271 0.0000 34153.6857 -149016.7815 298.2726 -183170.4672 -148925.2547 298.8221 -53.7547 -21.3907 555831.8324 -29.0010 -29.0710 PRESSURE: 222080 -411.942 -32.011 59.5778 -52.1267 -443.127 -126.289 55.6451 -146.72 100.373 GPRESSURE: 222080 -355.177 -59.4699 99.2541 -130.98 -444.165 -75.5876 41.6961 -94.9279 144.361 PRESSAVG: 222080 -19.1134 -37.7858 109.399 -51.8401 -70.6461 -97.0353 133.719 -35.1213 -33.3636 GPRESSAVG: 222080 -16.6378 -40.5568 105.24 -54.3992 -77.1114 -96.7131 131.975 -38.5546 -30.0015 TIMING: 222080 CPU: 673.616, 0.0029136/step Wall: 673.616, 0.0029136/step, 0.22493 hours remaining, 204.761719 MB of memory in use. ENERGY: 222080 741.9014 2084.3535 1987.8999 114.9098 -205395.0646 17168.8949 117.0231 0.0000 34142.3732 -149037.7087 298.1738 -183180.0819 -148942.9061 299.1641 -251.5654 -218.3271 556328.1638 -41.0410 -41.2502 PRESSURE: 222120 19.3978 -22.7212 104.626 -45.7992 209.328 -205.954 7.21888 -220.559 -23.7813 GPRESSURE: 222120 28.4461 -71.4766 120.38 8.2324 270.429 -275.416 21.693 -198.294 -16.5288 PRESSAVG: 222120 -151.205 45.7221 54.7142 21.2875 -53.1448 -137.779 -5.27203 -161.494 147.06 GPRESSAVG: 222120 -147.115 56.9177 59.0122 14.6846 -55.7141 -130.117 5.70986 -170.853 142.873 TIMING: 222120 CPU: 673.731, 0.00288924/step Wall: 673.731, 0.00288924/step, 0.223017 hours remaining, 204.761719 MB of memory in use. ENERGY: 222120 709.5698 2087.3943 2002.7309 110.0485 -205872.4354 17635.3305 113.2833 0.0000 34200.3659 -149013.7121 298.6803 -183214.0780 -148926.1760 299.1222 68.3148 94.1154 556033.9909 -19.0965 -19.9852 PRESSURE: 222160 -254.406 107.386 103.203 90.7987 33.6622 -79.8403 65.7477 -17.5734 123.132 GPRESSURE: 222160 -146.073 65.8152 47.2927 147.478 48.9867 34.9464 78.4917 -98.0737 97.5803 PRESSAVG: 222160 -120.076 6.6463 159.136 -13.4037 37.6417 -172.052 80.8632 -142.476 82.8353 GPRESSAVG: 222160 -119.058 5.65628 153.768 -2.54038 40.6873 -174.998 72.6109 -146.035 79.5924 TIMING: 222160 CPU: 673.847, 0.00288624/step Wall: 673.847, 0.00288624/step, 0.222753 hours remaining, 204.761719 MB of memory in use. ENERGY: 222160 697.4497 2083.3024 1976.6862 105.0303 -206022.4612 17659.0538 111.7544 0.0000 34304.0665 -149085.1180 299.5859 -183389.1844 -148990.2500 298.8739 -32.5374 0.1648 556289.9547 0.1336 0.4072 PRESSURE: 222200 -156.855 -239.491 -93.6325 -184.061 -92.4344 -127.89 -86.7057 -24.6405 -159.177 GPRESSURE: 222200 -163.495 -237.174 -118.359 -173.894 -79.5044 -77.8443 -118.817 -56.039 -67.5838 PRESSAVG: 222200 -93.4887 3.21454 -5.09355 31.3953 -28.7593 -21.1101 -21.6296 47.3913 221.82 GPRESSAVG: 222200 -95.4162 7.64033 -1.19528 26.1797 -28.2406 -15.7372 -14.993 47.7039 222.523 TIMING: 222200 CPU: 673.963, 0.00289268/step Wall: 673.963, 0.00289268/step, 0.223219 hours remaining, 204.761719 MB of memory in use. ENERGY: 222200 754.8388 2026.6747 1994.4494 115.9217 -206155.2398 17743.9163 111.8297 0.0000 34247.4011 -149160.2082 299.0911 -183407.6093 -149062.7843 299.3935 -136.1554 -103.5276 556088.0822 33.1906 32.9554 PRESSURE: 222240 -51.1735 76.475 -116.679 122.155 64.4552 -103.247 -66.9123 -25.478 163.064 GPRESSURE: 222240 11.282 67.4855 -121.923 137.811 69.2643 -14.7126 -117.469 -106.114 208.906 PRESSAVG: 222240 -13.0102 -63.7018 -173.263 -15.946 -66.4564 -122.445 -130.6 -28.3984 29.8341 GPRESSAVG: 222240 -13.671 -71.0665 -168.363 -14.6586 -68.3234 -124.814 -139.913 -17.0779 32.1591 TIMING: 222240 CPU: 674.079, 0.00291717/step Wall: 674.079, 0.00291717/step, 0.225076 hours remaining, 204.761719 MB of memory in use. ENERGY: 222240 734.8443 2051.9259 1972.0249 113.3441 -206481.0479 17964.5263 112.3739 0.0000 34351.0846 -149180.9238 299.9966 -183532.0084 -149084.3880 298.2847 58.7819 96.4842 555090.0830 -16.5442 -16.6118 PRESSURE: 222280 -15.9802 35.6566 -141.634 0.640271 33.0043 36.4617 -109.548 90.0446 135.071 GPRESSURE: 222280 -20.6881 78.9316 -164.128 -19.6843 67.6571 -66.2593 -80.6058 15.2546 199.281 PRESSAVG: 222280 0.771814 -9.28901 -123.937 4.18358 -20.3689 -98.7076 -78.4263 -39.7047 188.81 GPRESSAVG: 222280 -0.041405 -2.17548 -125.616 4.60247 -18.1038 -100.229 -70.9112 -46.0599 187.814 TIMING: 222280 CPU: 674.196, 0.00291071/step Wall: 674.196, 0.00291071/step, 0.224545 hours remaining, 204.761719 MB of memory in use. ENERGY: 222280 729.1818 2037.6753 1967.2495 104.4841 -206288.7374 17857.7679 115.1771 0.0000 34334.8676 -149142.3342 299.8549 -183477.2018 -149045.1543 299.0605 50.6985 82.0832 555381.2879 56.4042 56.5562 PRESSURE: 222320 102.401 -73.0193 85.855 -195.76 -33.133 106.521 -38.8708 35.7876 425.01 GPRESSURE: 222320 208.289 -107.831 194.498 -256.816 -8.84567 8.55769 -49.6488 59.5981 408.29 PRESSAVG: 222320 16.5578 65.7164 85.9785 -22.8473 -39.8824 87.678 40.399 96.8565 -27.6022 GPRESSAVG: 222320 18.3695 52.3774 84.5473 -20.783 -40.1512 83.8794 26.9731 106.162 -29.1907 TIMING: 222320 CPU: 674.313, 0.00292987/step Wall: 674.313, 0.00292987/step, 0.225991 hours remaining, 204.761719 MB of memory in use. ENERGY: 222320 717.1806 2018.1975 2019.3856 131.2700 -206593.0047 18147.9196 118.2366 0.0000 34196.8670 -149243.9478 298.6497 -183440.8147 -149151.1030 299.4734 164.7594 202.5777 555094.2274 -16.9756 -16.9908 PRESSURE: 222360 30.0478 245.825 182.83 123.617 201.277 -122.472 -33.3689 -283.634 -17.3413 GPRESSURE: 222360 33.499 209.335 221.985 224.2 223.303 -77.9848 -77.2925 -248.628 58.1365 PRESSAVG: 222360 55.0318 65.5765 118.506 -60.9995 -85.7517 88.658 -53.1986 -35.167 80.2855 GPRESSAVG: 222360 54.8559 81.5362 113.607 -66.4997 -84.7427 97.6436 -41.3273 -36.005 81.4647 TIMING: 222360 CPU: 674.43, 0.00292593/step Wall: 674.43, 0.00292593/step, 0.225654 hours remaining, 204.761719 MB of memory in use. ENERGY: 222360 744.9828 2047.1414 1980.1305 107.2424 -206256.1761 17846.7125 112.7723 0.0000 34230.2505 -149186.9436 298.9413 -183417.1942 -149086.4341 299.4083 71.3279 104.9794 554649.9789 16.5219 17.1926 PRESSURE: 222400 230.581 70.3565 -20.8064 -24.9019 -111.651 224.7 -183.733 71.317 -81.9944 GPRESSURE: 222400 275.405 85.2709 28.6189 30.672 -19.0826 203.707 -137.029 49.2676 -108.147 PRESSAVG: 222400 85.4962 125.279 155.9 23.3856 34.4331 3.63256 -46.0142 -171.034 -120.434 GPRESSAVG: 222400 83.8168 122.993 158.635 22.0655 33.6973 -5.21695 -44.4939 -166.16 -119.149 TIMING: 222400 CPU: 674.547, 0.00292195/step Wall: 674.547, 0.00292195/step, 0.225315 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 222400 742.3690 2075.8654 1966.6260 117.3262 -206275.6051 17939.6261 115.9880 0.0000 34137.8242 -149179.9804 298.1341 -183317.8046 -149085.1856 298.1397 12.3118 49.3917 554606.7103 -0.1682 -0.5451 PRESSURE: 222440 200.295 59.6337 100.616 63.3883 118.204 -128.163 16.1594 -128.724 -247.922 GPRESSURE: 222440 221.771 22.4646 120.714 97.5339 167.16 -126.658 -44.735 -91.3433 -214.833 PRESSAVG: 222440 89.2019 124.224 61.0483 81.5622 140.637 75.6999 -71.6219 -1.18758 -234.107 GPRESSAVG: 222440 90.3655 119.378 63.4086 81.7309 144.421 75.4876 -83.5196 -4.49829 -237.723 TIMING: 222440 CPU: 674.663, 0.00290652/step Wall: 674.663, 0.00290652/step, 0.224092 hours remaining, 204.761719 MB of memory in use. ENERGY: 222440 713.1999 2059.3183 1976.8321 109.8315 -206073.8597 17777.3090 108.7467 0.0000 34112.8741 -149215.7481 297.9162 -183328.6222 -149122.5141 298.7479 23.5256 58.0326 555233.3159 -1.4228 -0.9787 PRESSURE: 222480 -145.91 -53.2485 120.952 1.9367 -205.551 -236.019 125.32 -107.361 -225.517 GPRESSURE: 222480 -119.556 26.5029 36.9892 42.3658 -199.064 -184.714 174.656 -120.898 -165.493 PRESSAVG: 222480 50.9219 72.1488 113.147 97.2895 -21.0636 -160.118 79.2284 -93.0208 -94.6617 GPRESSAVG: 222480 49.8783 77.9119 111.907 98.2577 -29.4367 -153.2 88.961 -100.335 -86.7339 TIMING: 222480 CPU: 674.779, 0.00289287/step Wall: 674.779, 0.00289287/step, 0.223008 hours remaining, 204.761719 MB of memory in use. ENERGY: 222480 708.2372 2045.5973 1987.0355 105.8169 -205848.8998 17439.2144 104.9099 0.0000 34209.9896 -149248.0990 298.7643 -183458.0886 -149147.9720 297.6192 -192.3261 -161.3711 555090.6107 -21.6011 -22.0974 PRESSURE: 222520 -60.0982 -43.5726 -14.2499 32.6545 -158.665 -170.524 73.5449 -31.02 -136.938 GPRESSURE: 222520 -47.8656 -80.9747 -55.1688 -30.3624 -85.4425 -177.945 158.673 -47.5265 -120.112 PRESSAVG: 222520 -0.733398 45.1945 -110.174 126.142 -145.101 -114.741 -52.0021 23.9159 178.272 GPRESSAVG: 222520 0.92266 43.9369 -112.705 127.314 -144.878 -118.355 -53.229 22.1345 175.744 TIMING: 222520 CPU: 674.896, 0.00291826/step Wall: 674.896, 0.00291826/step, 0.224933 hours remaining, 204.761719 MB of memory in use. ENERGY: 222520 745.3857 2035.0684 1987.2790 107.9003 -206252.9284 17796.8336 111.2070 0.0000 34230.0393 -149239.2153 298.9394 -183469.2545 -149144.9695 299.1890 -118.5672 -84.4734 555474.2264 10.8126 10.5963 PRESSURE: 222560 -96.0459 47.6511 201.623 -8.50024 143.507 62.2817 136.824 139.662 65.483 GPRESSURE: 222560 -24.8791 91.75 162.971 -24.4521 198.104 -9.88686 109.625 156.031 38.0725 PRESSAVG: 222560 -2.08493 -51.8059 5.74445 -50.0759 111.102 -177.075 25.6399 -43.129 23.045 GPRESSAVG: 222560 -1.62974 -59.8433 16.3614 -43.6609 108.494 -174.074 15.2483 -41.5286 23.8578 TIMING: 222560 CPU: 675.012, 0.00290505/step Wall: 675.012, 0.00290505/step, 0.223883 hours remaining, 204.761719 MB of memory in use. ENERGY: 222560 686.7618 2008.7584 1982.9146 100.5214 -206335.3712 18046.3108 116.2852 0.0000 34178.7698 -149215.0490 298.4917 -183393.8189 -149112.4887 299.3080 37.6480 70.4325 555997.7358 44.0207 43.5739 PRESSURE: 222600 -69.9124 106.263 1.61782 18.1259 15.8418 238.599 -96.0348 243.064 -290.807 GPRESSURE: 222600 -16.3498 38.7086 30.5063 44.3546 28.7859 211.869 -133.26 198.518 -260.474 PRESSAVG: 222600 16.4799 -7.13908 34.2055 -83.698 49.1571 196.075 -51.7781 229.207 -183.665 GPRESSAVG: 222600 17.8084 -1.96577 22.3321 -84.215 50.425 193.995 -41.0996 233.787 -185.402 TIMING: 222600 CPU: 675.13, 0.00294472/step Wall: 675.13, 0.00294473/step, 0.226907 hours remaining, 204.761719 MB of memory in use. ENERGY: 222600 748.0703 2042.1856 1987.0245 105.8435 -206406.7746 17753.7396 121.6816 0.0000 34378.7901 -149269.4395 300.2385 -183648.2296 -149175.1096 299.1989 -114.9593 -82.6792 555556.5917 -39.3428 -39.0561 PRESSURE: 222640 135.931 36.9365 38.9266 -34.5352 41.5918 147.352 -60.7802 69.2046 141.412 GPRESSURE: 222640 210.006 41.7329 -12.0761 -136.955 69.3289 165.042 -1.65214 73.4271 136.869 PRESSAVG: 222640 62.0076 71.0483 32.2793 -18.2798 -87.4069 75.2653 -67.2183 35.0423 43.117 GPRESSAVG: 222640 58.2605 68.2502 31.9402 -16.386 -84.3372 79.9857 -58.1208 24.9062 44.3507 TIMING: 222640 CPU: 675.247, 0.00292394/step Wall: 675.247, 0.00292394/step, 0.225273 hours remaining, 204.761719 MB of memory in use. ENERGY: 222640 683.6727 2107.6087 1997.1486 109.2447 -206598.9363 18000.2543 120.5012 0.0000 34320.4385 -149260.0677 299.7289 -183580.5062 -149162.8669 299.6464 106.3115 138.7348 555112.4877 5.9059 6.0914 PRESSURE: 222680 -78.5291 -8.19468 -20.2349 -19.908 263.282 57.997 -43.3649 -48.2428 -130.732 GPRESSURE: 222680 -25.0305 11.4446 -44.3339 -114.41 280.973 92.5349 -34.8146 44.4944 -100.624 PRESSAVG: 222680 46.8954 -149.015 61.7064 -179.993 39.6123 96.5392 -14.0983 -9.34421 -23.8122 GPRESSAVG: 222680 54.3485 -152.368 62.4876 -178.635 37.3288 108.171 -25.1821 -8.77239 -29.6991 TIMING: 222680 CPU: 675.362, 0.0028985/step Wall: 675.362, 0.0028985/step, 0.223281 hours remaining, 204.761719 MB of memory in use. ENERGY: 222680 731.8500 2033.7651 2007.5829 105.2887 -206335.0266 17926.9152 118.2498 0.0000 34179.3079 -149232.0671 298.4964 -183411.3750 -149138.7304 298.5540 18.0069 51.7730 555522.2354 20.8985 20.6594 PRESSURE: 222720 -129.767 -86.7831 -49.3592 -56.2048 -77.632 -34.8703 70.3037 -52.9862 -453.815 GPRESSURE: 222720 -32.7846 -69.2002 -81.6677 -36.4526 -120.916 62.8062 48.1419 -13.3527 -409.835 PRESSAVG: 222720 56.4371 -69.9606 -115.594 -66.4855 34.8927 59.312 -50.874 -3.18372 -59.71 GPRESSAVG: 222720 50.8184 -63.6527 -117.503 -72.006 37.5762 52.5267 -43.6088 -0.90862 -57.4867 TIMING: 222720 CPU: 675.478, 0.00289495/step Wall: 675.478, 0.00289495/step, 0.222976 hours remaining, 204.761719 MB of memory in use. ENERGY: 222720 710.7713 2091.3739 1970.2675 121.7356 -206086.4895 17681.6091 112.1894 0.0000 34116.9166 -149281.6261 297.9515 -183398.5427 -149192.1690 299.0459 -220.4046 -187.8451 556356.1166 10.5399 10.3026 PRESSURE: 222760 -61.4425 -179.562 -284.606 -92.0238 208.547 237.001 -135.963 242.93 -299.334 GPRESSURE: 222760 -34.1907 -180.313 -354.15 -105.437 181.962 244.704 -52.3299 178.478 -207.577 PRESSAVG: 222760 15.5193 -77.4855 -119.713 -8.35683 -91.4448 149.804 26.5778 153.363 -6.59997 GPRESSAVG: 222760 13.359 -75.0057 -112.033 -7.54708 -93.6481 140.471 16.9774 149.604 -2.6179 TIMING: 222760 CPU: 675.595, 0.00290698/step Wall: 675.595, 0.00290698/step, 0.22387 hours remaining, 204.761719 MB of memory in use. ENERGY: 222760 681.7108 2040.0641 2006.5976 116.5821 -206274.0076 17769.2681 120.6756 0.0000 34294.9223 -149244.1871 299.5061 -183539.1094 -149140.3729 298.8074 -50.7434 -19.9351 556897.3787 -27.5085 -27.6357 PRESSURE: 222800 42.58 156.119 -262.687 122.913 -108.305 -14.6069 -170.972 2.88829 -310.452 GPRESSURE: 222800 70.2942 168.134 -269.013 157.012 -91.9032 -7.88066 -103.963 5.12284 -254.968 PRESSAVG: 222800 66.2775 -27.5009 -233.084 8.27143 39.9614 138.346 -108.211 151.513 -192.084 GPRESSAVG: 222800 69.1342 -27.7504 -234.901 8.98363 40.048 140.977 -102.061 146.12 -194.056 TIMING: 222800 CPU: 675.712, 0.00292983/step Wall: 675.712, 0.00292984/step, 0.225597 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 222800 736.4668 2075.7938 1974.2569 115.1273 -206198.3323 17776.2969 119.9228 0.0000 34203.6603 -149196.8075 298.7091 -183400.4677 -149097.9112 298.7115 -125.3923 -92.1924 557801.6206 -28.6149 -28.2912 PRESSURE: 222840 -161.423 116.475 19.513 7.00945 0.955915 -30.6567 34.7696 -114.316 -244.382 GPRESSURE: 222840 -127.986 137.399 31.4451 -19.8026 35.8509 51.35 -26.3242 -96.3602 -219.7 PRESSAVG: 222840 121.039 104.708 -115.127 37.7016 -6.57313 60.0325 -58.3512 33.3369 -192.697 GPRESSAVG: 222840 118.267 111.538 -112.175 30.0554 -4.01992 60.1872 -59.1024 48.6836 -192.871 TIMING: 222840 CPU: 675.828, 0.00291697/step Wall: 675.828, 0.00291697/step, 0.224574 hours remaining, 204.761719 MB of memory in use. ENERGY: 222840 751.7829 2051.3449 1973.6387 119.2605 -206173.8464 17622.6703 124.6202 0.0000 34337.5609 -149192.9679 299.8785 -183530.5289 -149104.2444 298.9885 -134.9499 -103.9449 557314.0926 -26.0768 -26.2080 PRESSURE: 222880 -84.7407 292.061 -101.699 123.551 -196.308 54.409 -75.5056 -96.4818 -124.588 GPRESSURE: 222880 -90.1833 303.807 -37.1827 105.911 -108.926 50.9335 -114.599 -81.7486 -110.94 PRESSAVG: 222880 -10.9026 251.952 -15.7245 96.2007 119.477 167.806 -4.13059 34.805 -115.787 GPRESSAVG: 222880 -9.20084 253.342 -18.9235 96.6379 118.311 166.679 -2.1094 25.9092 -116.882 TIMING: 222880 CPU: 675.946, 0.00294868/step Wall: 675.946, 0.00294868/step, 0.226983 hours remaining, 204.761719 MB of memory in use. ENERGY: 222880 683.7847 2117.3943 1963.7055 115.3369 -205822.1484 17568.8853 118.4678 0.0000 34065.2832 -149189.2908 297.5006 -183254.5739 -149093.2277 299.5759 -135.2122 -103.3500 557310.8085 -2.4044 -2.5908 PRESSURE: 222920 -387.593 85.8933 71.4556 -84.9041 -198.812 10.1124 65.4362 -120.778 -149.307 GPRESSURE: 222920 -333.609 110.574 102.212 -111.009 -185.93 93.5864 -19.3289 -161.91 -125.154 PRESSAVG: 222920 45.0217 122.155 -86.2356 -43.3434 71.578 92.2903 -71.7098 -65.9602 56.2019 GPRESSAVG: 222920 46.0453 97.2841 -73.4822 -26.0022 78.0589 95.1753 -76.4454 -53.4389 48.4748 TIMING: 222920 CPU: 676.065, 0.00295677/step Wall: 676.065, 0.00295677/step, 0.227573 hours remaining, 204.761719 MB of memory in use. ENERGY: 222920 721.5195 2100.6646 1985.9004 113.8918 -205575.7366 17441.8110 117.4569 0.0000 33961.8180 -149132.6743 296.5970 -183094.4923 -149034.9777 298.4898 -245.2376 -214.8977 558417.2904 57.6005 57.5263 PRESSURE: 222960 -117.395 48.3725 218.413 -52.7314 -241.592 -48.1531 160.787 -44.3635 -193.842 GPRESSURE: 222960 -161.592 116.425 178.197 -65.4748 -185.528 -19.6376 200.616 -88.9175 -105.28 PRESSAVG: 222960 -9.55809 101.693 155.487 -39.7974 2.30122 82.6346 106.864 17.4452 -80.443 GPRESSAVG: 222960 -17.1982 115.343 144.588 -57.4497 0.7681 72.6805 107.342 7.68149 -70.3796 TIMING: 222960 CPU: 676.182, 0.00293243/step Wall: 676.182, 0.00293243/step, 0.225666 hours remaining, 204.761719 MB of memory in use. ENERGY: 222960 747.1920 2061.4693 1977.3042 111.7859 -206020.3791 17620.2441 119.4785 0.0000 34304.6467 -149078.2585 299.5910 -183382.9053 -148982.8292 298.5184 -184.2760 -150.7998 557461.1821 -29.2333 -28.9366 PRESSURE: 223000 -60.539 -86.8532 -43.592 -92.3195 71.2339 145.15 22.6562 150.696 -155.981 GPRESSURE: 223000 -12.6953 39.876 26.5335 -173.752 114.128 157.756 50.8255 141.187 -140.898 PRESSAVG: 223000 54.2916 63.9572 -21.9374 10.1124 97.981 64.8634 -27.6169 86.3793 -43.3032 GPRESSAVG: 223000 60.086 65.1967 -34.2473 9.88317 95.1253 70.0371 -19.9536 94.326 -44.7545 TIMING: 223000 CPU: 676.306, 0.00309377/step Wall: 676.306, 0.00309377/step, 0.238048 hours remaining, 204.761719 MB of memory in use. ENERGY: 223000 745.3850 2018.4702 1975.7480 106.5201 -205887.3155 17778.1659 113.6350 0.0000 34070.2490 -149079.1422 297.5440 -183149.3913 -148980.9718 299.7113 -48.4287 -13.1550 556882.2518 36.3231 36.8189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 223000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 223000 WRITING COORDINATES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 223000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 223040 -253.678 72.9346 30.4217 109.837 162.553 16.9586 164.522 14.9607 -246.945 GPRESSURE: 223040 -292.627 92.7167 18.8727 90.8104 200.168 55.538 260.243 19.6469 -141.882 PRESSAVG: 223040 -100.848 -39.481 -86.302 -20.9371 182.118 44.1717 31.4162 46.964 6.4056 GPRESSAVG: 223040 -102.264 -40.3333 -66.6807 -20.1953 175.741 49.6335 16.1999 38.7578 13.4616 TIMING: 223040 CPU: 676.507, 0.00504171/step Wall: 676.507, 0.00504171/step, 0.387876 hours remaining, 204.761719 MB of memory in use. ENERGY: 223040 748.1116 2113.2366 1987.6233 103.9896 -205983.5804 17735.7993 111.3575 0.0000 34101.2575 -149082.2050 297.8148 -183183.4624 -148990.6950 298.5005 -112.6900 -78.1138 557060.9671 29.2251 28.9792 PRESSURE: 223080 50.9315 124.409 -58.2813 203.114 -406.802 95.361 69.2558 95.7809 46.3443 GPRESSURE: 223080 67.5354 145.738 -97.4585 128.905 -337.54 56.6681 74.2607 127.368 61.5363 PRESSAVG: 223080 3.53751 103.92 -32.2796 161.061 -41.0739 -17.5536 101.423 -15.6358 -58.1034 GPRESSAVG: 223080 8.67666 108.906 -41.1453 165.838 -38.3793 -17.2309 106.511 -22.6006 -66.0593 TIMING: 223080 CPU: 676.624, 0.00290637/step Wall: 676.624, 0.00290638/step, 0.223565 hours remaining, 204.761719 MB of memory in use. ENERGY: 223080 694.2061 2046.5581 1973.7917 116.7840 -205723.9352 17487.4856 117.9626 0.0000 34270.4271 -149016.7200 299.2922 -183287.1471 -148919.5223 298.3943 -103.1755 -69.4894 557383.8356 -31.8799 -31.9207 PRESSURE: 223120 -606.608 136.618 -15.233 219.442 -436.143 26.2786 54.83 -43.0059 -115.343 GPRESSURE: 223120 -607.487 115.022 6.48795 175.418 -436.387 107.924 101.437 -17.2805 -18.2191 PRESSAVG: 223120 -86.8316 39.4327 -26.331 121.911 -128.342 6.86594 71.5389 -34.1565 221.792 GPRESSAVG: 223120 -92.07 37.6966 -23.519 121.243 -124.913 3.62532 77.0256 -27.8052 224.346 TIMING: 223120 CPU: 676.74, 0.00292251/step Wall: 676.74, 0.00292251/step, 0.224773 hours remaining, 204.761719 MB of memory in use. ENERGY: 223120 732.1782 2040.8354 1963.2312 129.6507 -205554.3150 17205.9806 122.2033 0.0000 34385.4492 -148974.7864 300.2967 -183360.2356 -148886.3498 299.5232 -386.0312 -354.0313 558072.0150 2.2062 2.4545 PRESSURE: 223160 -10.5957 -127.837 -130.915 -70.3391 157.851 -14.8348 -36.678 -117.43 175.379 GPRESSURE: 223160 85.7561 -216.438 -147.622 -10.9301 152.41 -76.5229 -39.9556 -11.157 175.338 PRESSAVG: 223160 -80.3995 -50.1306 24.1204 22.6448 -50.9553 -8.85624 113.821 -99.2558 221.194 GPRESSAVG: 223160 -74.7925 -64.5303 25.4907 24.6971 -49.03 -14.6392 105.835 -93.8474 212.696 TIMING: 223160 CPU: 676.858, 0.00294141/step Wall: 676.858, 0.00294141/step, 0.226195 hours remaining, 204.761719 MB of memory in use. ENERGY: 223160 728.0944 2107.5526 1973.6046 104.6769 -205891.5376 17804.7667 113.6226 0.0000 34089.5285 -148969.6913 297.7123 -183059.2198 -148869.8096 299.7446 107.5448 137.8347 557272.6183 29.9465 29.6244 PRESSURE: 223200 -31.2723 64.4214 -108.368 62.3144 -70.3116 337.967 -27.0362 165.856 -360.979 GPRESSURE: 223200 3.30346 42.1876 -113.454 -6.40847 -28.5984 273.72 12.8935 162.071 -328.204 PRESSAVG: 223200 -51.8349 44.3024 -153.945 74.8636 41.0108 159.044 -67.5328 20.4032 -34.8901 GPRESSAVG: 223200 -59.9896 44.5097 -155.821 70.7352 41.0333 163.046 -61.5723 11.622 -25.5689 TIMING: 223200 CPU: 676.976, 0.00294729/step Wall: 676.976, 0.00294729/step, 0.226614 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 223200 717.4819 2049.0236 1975.1654 123.2281 -205951.9086 17604.9177 110.2532 0.0000 34410.5513 -148961.2872 300.5159 -183371.8386 -148869.0527 299.8236 -154.1878 -117.8331 558434.2977 -15.2381 -14.8417 PRESSURE: 223240 284.146 66.8607 100.028 -37.5441 -33.1861 38.069 66.7699 -138.181 -156.82 GPRESSURE: 223240 376.698 58.92 14.0175 -9.43497 -27.5909 54.1538 73.1091 -64.7555 -166.735 PRESSAVG: 223240 78.014 100.293 -79.4718 33.7909 -35.1025 183.227 -37.7434 -0.588805 -41.8123 GPRESSAVG: 223240 87.6336 106.702 -86.9245 34.3794 -39.8817 183.099 -29.0748 12.057 -48.0593 TIMING: 223240 CPU: 677.092, 0.00290622/step Wall: 677.092, 0.00290622/step, 0.223424 hours remaining, 204.761719 MB of memory in use. ENERGY: 223240 716.4855 2054.9855 1970.3066 113.0978 -206101.8317 17837.0695 111.3844 0.0000 34277.9286 -149020.5738 299.3577 -183298.5024 -148919.9581 298.8824 31.3798 60.7907 557353.3959 0.3664 -0.1024 PRESSURE: 223280 -1.4558 216.929 -4.65414 114.335 -161.028 130.739 -75.6456 68.7417 -468.807 GPRESSURE: 223280 -12.5579 166.708 37.1128 145.63 -117.118 154.475 -63.978 66.6095 -393.839 PRESSAVG: 223280 81.653 103.988 -25.1733 1.57553 -7.22893 152.198 -83.4615 31.7039 -90.9314 GPRESSAVG: 223280 79.2953 102.034 -27.0275 6.05856 -4.47674 142.737 -85.0973 27.2317 -91.606 TIMING: 223280 CPU: 677.21, 0.00295481/step Wall: 677.21, 0.00295481/step, 0.227126 hours remaining, 204.761719 MB of memory in use. ENERGY: 223280 752.4682 2066.6816 1979.3629 104.4265 -206185.5564 17842.0582 125.8080 0.0000 34257.3020 -149057.4490 299.1775 -183314.7510 -148966.9422 298.6054 -210.4304 -174.5049 557771.8286 -5.5024 -5.5958 PRESSURE: 223320 233.564 65.4728 68.0371 -26.2966 509.164 108.446 -63.1713 41.4157 -63.4129 GPRESSURE: 223320 265.883 87.5669 54.7516 -78.7642 532.657 82.8694 -62.0867 21.4412 -24.3288 PRESSAVG: 223320 122.714 133.152 -3.49058 35.3014 125.085 44.7475 -103.31 -21.3469 -198.396 GPRESSAVG: 223320 121.723 138.604 1.91308 30.3324 126.138 51.0483 -113.45 -22.7507 -197.786 TIMING: 223320 CPU: 677.327, 0.00291216/step Wall: 677.327, 0.00291216/step, 0.223816 hours remaining, 204.761719 MB of memory in use. ENERGY: 223320 711.3390 2106.4528 1997.7416 123.5040 -206610.1072 18209.6042 117.5236 0.0000 34293.0782 -149050.8638 299.4900 -183343.9420 -148954.4128 299.0959 226.4384 258.0705 557264.6134 16.4679 16.6920 PRESSURE: 223360 24.1785 165.103 110.294 145.057 -50.8885 -143.008 -11.008 -221.893 -99.288 GPRESSURE: 223360 66.8819 187.07 106.993 132.875 5.273 -228.425 57.3914 -180.449 -90.3756 PRESSAVG: 223360 115.296 91.3041 101.059 28.0071 126.404 35.2864 -28.7095 -27.6771 -126.858 GPRESSAVG: 223360 108.773 81.5757 110.56 36.4293 127.206 41.4178 -34.2488 -35.2952 -121.744 TIMING: 223360 CPU: 677.442, 0.00287751/step Wall: 677.442, 0.00287751/step, 0.22112 hours remaining, 204.761719 MB of memory in use. ENERGY: 223360 718.4970 1996.1615 1990.5750 122.1891 -206089.3418 17949.5358 115.1900 0.0000 34147.4104 -149049.7829 298.2178 -183197.1933 -148952.7817 299.1589 -41.9993 -6.0736 558684.1124 38.2803 38.0780 PRESSURE: 223400 -83.1115 -142.909 73.2909 -146.427 -42.4154 -157.168 -22.8146 -196.341 -20.9316 GPRESSURE: 223400 1.79157 -112.64 86.6374 -94.237 -89.0217 -315.074 -9.07082 -154.239 50.2426 PRESSAVG: 223400 -121.637 79.0582 119.787 70.8449 -61.2289 -107.159 -4.79435 -161.685 30.6017 GPRESSAVG: 223400 -117.433 96.7089 121.111 65.1207 -66.3932 -116.773 -6.8235 -152.708 30.8527 TIMING: 223400 CPU: 677.559, 0.00291574/step Wall: 677.559, 0.00291574/step, 0.224026 hours remaining, 204.761719 MB of memory in use. ENERGY: 223400 705.4071 2038.9270 1973.1333 120.0808 -205903.5722 17622.4538 116.6452 0.0000 34296.0545 -149030.8705 299.5160 -183326.9250 -148933.3220 299.5922 -48.8195 -12.3292 557770.1140 -50.7548 -50.9911 PRESSURE: 223440 25.7412 -106.866 27.6343 -54.0465 -52.8263 87.9689 76.1026 -13.9964 318.628 GPRESSURE: 223440 21.0124 -89.1383 -38.5255 35.1182 -4.50914 50.2031 122.895 10.1125 374.018 PRESSAVG: 223440 -110.648 -50.1718 13.2642 -23.3109 38.424 19.5814 6.24995 -38.038 65.8249 GPRESSAVG: 223440 -112.767 -61.6198 10.14 -17.6374 45.3642 32.2981 16.9718 -38.1273 61.0592 TIMING: 223440 CPU: 677.675, 0.00289849/step Wall: 677.675, 0.00289849/step, 0.222668 hours remaining, 204.761719 MB of memory in use. ENERGY: 223440 708.5322 2022.4223 2001.3884 103.6215 -206007.0550 17724.7181 116.8804 0.0000 34292.7335 -149036.7587 299.4870 -183329.4922 -148940.3877 298.3929 97.1810 130.1737 557618.8332 -2.1329 -2.1144 PRESSURE: 223480 -167.8 -80.1074 -81.1281 -69.6518 -158.379 188.67 94.7782 57.8961 36.1633 GPRESSURE: 223480 -159.965 -98.7537 -74.8823 -61.5046 -122.279 207.773 64.4574 27.1029 80.4201 PRESSAVG: 223480 -181.527 -125.512 -17.4494 -91.0304 -12.7133 98.6438 97.7614 -37.027 177.729 GPRESSAVG: 223480 -178.537 -122.449 -20.7733 -99.2577 -16.5977 94.1313 94.3254 -34.6884 179.632 TIMING: 223480 CPU: 677.79, 0.00288343/step Wall: 677.79, 0.00288343/step, 0.221479 hours remaining, 204.761719 MB of memory in use. ENERGY: 223480 778.8495 1976.0399 1996.0700 104.8380 -206043.1782 17582.1645 114.0422 0.0000 34398.0421 -149093.1319 300.4067 -183491.1740 -148998.8133 299.1769 -96.6721 -67.2747 557351.1247 -5.5040 -5.1677 PRESSURE: 223520 9.16809 -146.57 -131.313 -142.267 149.699 -3.70967 69.7863 -82.2421 209.564 GPRESSURE: 223520 0.669527 -104.76 -89.0425 -148.624 223.134 -76.9768 -26.7509 -39.1954 244.761 PRESSAVG: 223520 57.0536 -2.91299 -121.196 9.87179 -157.048 130.088 85.8454 26.2058 76.0492 GPRESSAVG: 223520 60.9905 6.9157 -128.177 4.96386 -154.32 130.078 90.5852 20.3242 69.2356 TIMING: 223520 CPU: 677.906, 0.00291036/step Wall: 677.906, 0.00291036/step, 0.223516 hours remaining, 204.761719 MB of memory in use. ENERGY: 223520 753.7042 2051.9142 1986.7424 120.5201 -206456.6714 18140.4701 109.4451 0.0000 34168.3878 -149125.4875 298.4010 -183293.8753 -149030.9866 298.4292 122.8105 156.1884 557630.9189 -7.9816 -8.0313 PRESSURE: 223560 -299.687 68.8899 -176.398 36.7925 299.467 -41.1315 -42.5512 15.805 -109.937 GPRESSURE: 223560 -244.246 122.529 -229.9 28.2049 314.765 -12.8003 -11.8432 13.2647 -83.5581 PRESSAVG: 223560 -158.809 49.3283 -95.8961 36.8806 232.411 16.293 57.3978 -14.2607 -36.8396 GPRESSAVG: 223560 -159.913 48.2748 -102.812 35.1314 229.594 10.5487 57.6053 -18.9818 -32.7446 TIMING: 223560 CPU: 678.021, 0.00287437/step Wall: 678.021, 0.00287437/step, 0.220719 hours remaining, 204.761719 MB of memory in use. ENERGY: 223560 737.5617 2038.8754 1986.0555 122.9104 -206399.4143 18068.6778 121.1594 0.0000 34206.9197 -149117.2544 298.7375 -183324.1741 -149022.7057 298.0894 -36.7189 -4.3465 557956.6260 12.2540 12.3121 PRESSURE: 223600 113.398 41.4762 -48.2931 22.4916 6.52996 -130.505 63.3468 52.3331 -271.771 GPRESSURE: 223600 154.999 74.2007 -23.0504 19.044 32.1184 -108.614 35.5097 39.0421 -250.157 PRESSAVG: 223600 -31.3744 45.5168 -153.008 8.27704 71.8024 45.0241 -13.1549 169.618 16.6144 GPRESSAVG: 223600 -32.3196 36.2274 -144.082 20.1886 72.2281 47.9377 -12.4141 172.956 16.7297 TIMING: 223600 CPU: 678.139, 0.00293195/step Wall: 678.139, 0.00293195/step, 0.225109 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 223600 697.9163 2075.5790 1964.1563 111.9335 -206243.8798 17806.0689 108.7724 0.0000 34411.9493 -149067.5043 300.5281 -183479.4536 -148972.9825 299.2538 -50.6144 -21.0134 557267.8231 19.0141 18.8794 PRESSURE: 223640 -47.3316 114.84 14.6176 96.5049 120.586 -2.66517 7.5255 187.135 -246.346 GPRESSURE: 223640 -7.74683 179.488 14.0124 154.742 122.714 -43.0893 -10.6458 189.248 -186.176 PRESSAVG: 223640 26.2574 23.5765 -15.9813 2.41607 59.2478 -54.1298 32.5545 168.612 -75.0348 GPRESSAVG: 223640 27.3052 21.4572 -18.0305 -0.124836 59.5323 -63.1465 30.106 173.274 -76.5638 TIMING: 223640 CPU: 678.255, 0.00291166/step Wall: 678.255, 0.00291166/step, 0.223519 hours remaining, 204.761719 MB of memory in use. ENERGY: 223640 735.8035 2051.3458 2006.7485 112.0957 -206063.0466 17752.8645 108.7513 0.0000 34166.7856 -149128.6517 298.3870 -183295.4373 -149037.7875 299.9295 -57.6971 -23.7361 556907.7451 3.4901 3.4246 PRESSURE: 223680 16.593 68.5984 -65.3156 20.0783 -308.492 27.1815 -165.559 158.763 90.0202 GPRESSURE: 223680 32.7797 133.359 -8.11145 -33.8609 -283.518 36.8654 -291.958 187.256 142.793 PRESSAVG: 223680 -137.66 126.315 -10.5895 87.1128 38.4633 -4.22509 -64.2472 148.702 9.19862 GPRESSAVG: 223680 -143.147 128.491 -0.915838 87.8322 40.3712 7.20044 -71.333 147.455 11.5931 TIMING: 223680 CPU: 678.371, 0.00289741/step Wall: 678.371, 0.00289741/step, 0.222393 hours remaining, 204.761719 MB of memory in use. ENERGY: 223680 699.4705 2075.0871 1964.2760 107.2808 -205824.3273 17591.2920 105.0188 0.0000 34210.9793 -149070.9227 298.7730 -183281.9021 -148975.1017 298.6031 -67.2929 -35.9817 557056.6476 -29.9993 -30.3943 PRESSURE: 223720 -141.481 128.81 3.3056 -16.5965 81.2453 19.611 -119.341 52.347 1.21012 GPRESSURE: 223720 -135.549 168.369 14.164 -28.2883 88.0805 55.4868 -243.547 7.00542 79.034 PRESSAVG: 223720 78.047 93.2101 78.0988 -5.4661 9.17297 32.5641 -59.655 103.859 41.1691 GPRESSAVG: 223720 79.6791 89.0268 71.3866 -4.39021 3.44961 26.7466 -46.8836 89.8 43.2731 TIMING: 223720 CPU: 678.49, 0.00297497/step Wall: 678.49, 0.00297497/step, 0.228313 hours remaining, 204.761719 MB of memory in use. ENERGY: 223720 744.0504 2066.6066 1993.3811 125.0889 -206096.7148 17803.7507 120.4219 0.0000 34249.5779 -148993.8373 299.1101 -183243.4152 -148897.8727 299.2895 -19.6753 10.5218 555832.5191 42.7963 42.1339 PRESSURE: 223760 34.8516 126.085 -130.238 10.0763 -144.346 -131.157 -152.964 -140.475 85.2944 GPRESSURE: 223760 78.9987 109.554 -237.315 -48.6916 -69.5597 -96.0814 -65.5318 -190.469 82.2623 PRESSAVG: 223760 -137.642 138.902 17.5749 -0.119841 109.056 22.6384 -55.7119 39.954 124.595 GPRESSAVG: 223760 -136.848 152.224 15.0701 -3.66021 111.335 28.4738 -56.1654 47.4707 121.446 TIMING: 223760 CPU: 678.607, 0.00293598/step Wall: 678.607, 0.00293598/step, 0.225288 hours remaining, 204.761719 MB of memory in use. ENERGY: 223760 722.4135 2130.4603 1966.2811 111.5623 -206089.3618 17800.3203 128.3512 0.0000 34278.2756 -148951.6975 299.3607 -183229.9731 -148855.4746 299.9291 -8.0667 30.5671 556627.6305 32.0029 31.9779 PRESSURE: 223800 -74.2566 142.771 1.95221 75.3773 -259.457 130.619 100.241 170.505 -256.102 GPRESSURE: 223800 -44.0738 244.717 -30.6041 15.7846 -230.822 150.452 85.9657 60.45 -203.979 PRESSAVG: 223800 -29.505 91.7417 -73.0114 9.86027 -8.35775 20.868 -38.2845 42.2864 -51.3079 GPRESSAVG: 223800 -33.9834 90.3194 -63.9839 4.12729 -9.5872 18.1621 -44.2057 46.7378 -45.9573 TIMING: 223800 CPU: 678.723, 0.00289704/step Wall: 678.723, 0.00289704/step, 0.222267 hours remaining, 204.761719 MB of memory in use. ENERGY: 223800 732.6642 2103.0260 1955.0876 103.5306 -206284.5750 17704.1524 119.0990 0.0000 34662.1525 -148904.8628 302.7132 -183567.0153 -148810.0490 300.0177 -196.6050 -159.6249 556300.6923 -29.7235 -29.8426 PRESSURE: 223840 -12.1348 152.715 -145.8 185.578 -221.174 -73.3439 -94.6074 -19.8818 82.1224 GPRESSURE: 223840 41.819 104.217 -176.657 190.816 -139.946 -21.6966 -149.072 -10.8889 50.4975 PRESSAVG: 223840 92.441 164.383 -75.7656 149.622 -26.7002 -27.4702 13.3189 8.02945 8.8778 GPRESSAVG: 223840 98.5288 156.348 -81.0346 158.038 -32.2417 -11.9223 16.418 2.89437 8.51352 TIMING: 223840 CPU: 678.84, 0.00292341/step Wall: 678.84, 0.00292341/step, 0.224258 hours remaining, 204.761719 MB of memory in use. ENERGY: 223840 731.2044 2071.3276 1983.4479 111.7856 -206118.6022 17834.2039 109.1471 0.0000 34380.5816 -148896.9040 300.2542 -183277.4856 -148806.0818 300.6497 -50.3954 -15.8764 556232.7525 24.8728 24.9335 PRESSURE: 223880 -417.287 -32.4251 -144.037 70.5419 -137.923 -164.961 -56.8563 -22.9672 -36.8726 GPRESSURE: 223880 -382.736 27.1721 -105.995 133.222 -112.184 -228.143 -2.53426 16.6833 -2.19059 PRESSAVG: 223880 -24.3475 124.957 -126.298 201.468 -64.806 -135.191 -56.2539 -46.582 10.8048 GPRESSAVG: 223880 -29.6446 124.426 -136.965 206.046 -58.4175 -147.156 -56.0374 -50.255 8.30436 TIMING: 223880 CPU: 678.956, 0.00288799/step Wall: 678.956, 0.00288799/step, 0.221509 hours remaining, 204.761719 MB of memory in use. ENERGY: 223880 741.7405 2049.4468 1991.5202 110.0475 -205786.0307 17487.2443 105.9186 0.0000 34436.7750 -148863.3379 300.7449 -183300.1129 -148768.5684 299.8465 -197.3610 -165.7033 556852.2341 -26.1162 -26.5859 PRESSURE: 223920 15.1387 -86.1831 -112.539 -17.8577 -145.901 -74.1361 3.68985 98.7738 91.7939 GPRESSURE: 223920 116.426 -76.457 -88.8046 -19.7971 -120.567 -53.1796 -66.2763 141.14 86.0501 PRESSAVG: 223920 -21.1169 -54.6074 -126.371 30.6177 -81.7992 -119.371 -24.1783 58.8113 23.5103 GPRESSAVG: 223920 -13.2205 -50.3155 -113.581 23.0565 -82.5878 -124.009 -22.4635 68.5451 16.9307 TIMING: 223920 CPU: 679.072, 0.00291782/step Wall: 679.072, 0.00291782/step, 0.223764 hours remaining, 204.761719 MB of memory in use. ENERGY: 223920 729.9208 2046.0180 1992.5518 111.7000 -206345.6928 17956.0045 115.6029 0.0000 34477.5124 -148916.3825 301.1007 -183393.8949 -148818.5313 299.9314 -12.9893 27.3031 555943.3721 -26.4686 -26.2925 PRESSURE: 223960 -88.1404 -41.0164 -59.8797 -39.8212 -109.79 -157.504 38.2159 -36.7565 376.109 GPRESSURE: 223960 -94.715 48.5199 -88.9571 -50.4874 -46.7174 -117.731 38.8165 8.9034 425.084 PRESSAVG: 223960 51.3359 -66.3991 -121.817 -23.0902 -131.644 -140.733 -25.4011 5.09829 131.883 GPRESSAVG: 223960 46.4259 -73.733 -120.354 -21.236 -136.492 -132.513 -28.1159 1.66834 141.718 TIMING: 223960 CPU: 679.189, 0.0029033/step Wall: 679.189, 0.0029033/step, 0.222619 hours remaining, 204.761719 MB of memory in use. ENERGY: 223960 738.4894 2065.5672 1986.9738 114.2504 -206007.4252 17914.4796 113.2860 0.0000 34237.1521 -148837.2267 299.0016 -183074.3788 -148738.7548 299.2371 59.3930 94.5506 556787.6613 17.1916 17.2173 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 224000 WRITING COORDINATES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 224000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 224000 -310.043 -24.6203 8.12838 -70.5481 -229.922 -79.1818 7.38627 46.7441 -30.4013 GPRESSURE: 224000 -258.329 -37.2045 27.8921 -101.237 -234.78 -128.39 -27.616 80.0015 35.5338 PRESSAVG: 224000 -117.202 -63.0672 -38.8837 -101.121 -102.199 -103.261 16.8599 25.536 114.252 GPRESSAVG: 224000 -117.558 -54.8964 -37.8333 -103.055 -96.6461 -109.296 8.77269 25.9197 108.656 TIMING: 224000 CPU: 679.374, 0.00464065/step Wall: 679.374, 0.00464065/step, 0.355783 hours remaining, 204.761719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 224000 763.5242 2072.3506 1964.2738 116.3488 -205909.0492 17527.5074 116.6802 0.0000 34426.6075 -148921.7567 300.6561 -183348.3642 -148819.3802 299.3197 -190.1219 -152.5252 557571.8847 -35.0495 -35.1825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 224000 PRESSURE: 224040 -28.6118 80.2192 21.2942 43.6072 -155.686 -239.343 -64.1262 -186.056 -28.3206 GPRESSURE: 224040 -50.5209 114.727 66.8535 -19.4578 -63.1291 -164.592 -73.0484 -150.642 5.84617 PRESSAVG: 224040 16.7345 118.198 95.6819 81.8747 3.06653 -96.7649 42.0471 -12.8078 14.8113 GPRESSAVG: 224040 19.0273 114.682 97.1613 82.8568 4.01703 -99.8493 41.0787 -8.94283 13.0421 TIMING: 224040 CPU: 679.492, 0.00295174/step Wall: 679.492, 0.00295173/step, 0.226267 hours remaining, 204.761719 MB of memory in use. ENERGY: 224040 695.3296 2009.6965 1971.3970 111.2738 -205636.4959 17581.0389 121.1522 0.0000 34235.0992 -148911.5086 298.9836 -183146.6079 -148808.9879 300.5393 -70.8729 -35.9346 558185.8534 11.5374 12.0288 PRESSURE: 224080 -127.887 359.738 62.1139 347.084 319.385 150.554 -29.3229 150.996 41.928 GPRESSURE: 224080 -39.8634 221.082 8.2646 308.681 311.365 151.732 -25.9961 140.065 58.5736 PRESSAVG: 224080 -144.584 167.637 55.4086 150.17 19.4555 -69.3795 -46.1469 -55.5654 23.348 GPRESSAVG: 224080 -146.969 163.994 55.8822 153.294 15.5377 -62.9004 -45.5661 -58.1194 29.8172 TIMING: 224080 CPU: 679.61, 0.00294188/step Wall: 679.61, 0.00294188/step, 0.225479 hours remaining, 204.761719 MB of memory in use. ENERGY: 224080 778.8054 2036.1664 1966.3405 115.8507 -206009.9997 17923.0483 120.0090 0.0000 34142.4241 -148927.3554 298.1743 -183069.7795 -148832.9077 299.1265 77.8085 110.0251 556373.1374 -33.9269 -33.8714 PRESSURE: 224120 68.8906 11.1752 40.3379 -0.546674 110.75 -162.698 -27.9649 -143.632 7.50458 GPRESSURE: 224120 123.09 -43.3631 -26.1807 18.6963 152 -161.558 -5.19348 -92.9527 17.3363 PRESSAVG: 224120 -38.0768 120.677 5.37937 113.246 100.564 59.7952 -66.1995 75.5555 -42.5077 GPRESSAVG: 224120 -36.2736 117.251 -0.0558952 114.272 99.7559 55.6832 -61.3543 81.6541 -44.7932 TIMING: 224120 CPU: 679.726, 0.00289063/step Wall: 679.726, 0.00289063/step, 0.221518 hours remaining, 204.761719 MB of memory in use. ENERGY: 224120 755.1340 2011.5420 1968.9901 116.4368 -205903.2367 17816.4112 118.0613 0.0000 34250.8009 -148865.8603 299.1208 -183116.6613 -148771.5985 299.2438 62.3817 97.4754 556937.5557 6.6600 6.2297 PRESSURE: 224160 -122.791 208.249 -119.486 156.106 96.9908 -59.5173 -146.303 -67.19 -175.923 GPRESSURE: 224160 -129.043 120.476 -166.432 237.783 146.317 -75.3734 -118.04 -19.6709 -111.674 PRESSAVG: 224160 -147.467 102.784 21.0911 81.7715 104.864 25.7308 -25.5657 28.2191 -29.4107 GPRESSAVG: 224160 -149.705 112.043 27.3422 74.8135 112.318 33.5242 -27.6182 20.9791 -33.3176 TIMING: 224160 CPU: 679.843, 0.00293716/step Wall: 679.843, 0.00293716/step, 0.225052 hours remaining, 204.761719 MB of memory in use. ENERGY: 224160 744.7210 2057.3778 1961.4165 110.0361 -205882.9717 17833.1703 120.3779 0.0000 34169.3586 -148886.5136 298.4095 -183055.8721 -148796.5501 299.5570 -67.2412 -31.4666 557536.2131 -24.0046 -23.5682 PRESSURE: 224200 -110.377 -22.1136 -47.128 -124.521 -22.0979 175.564 -78.7492 177.592 -153.761 GPRESSURE: 224200 -76.4124 3.82811 -60.5442 -118.219 27.5664 186.443 -108.033 188.733 -132.925 PRESSAVG: 224200 109.046 82.7194 -81.8973 -9.68376 77.6132 33.3611 -97.289 24.6982 -93.7346 GPRESSAVG: 224200 114.988 79.4147 -98.935 0.204263 72.9546 32.6337 -100.494 17.7193 -94.1126 TIMING: 224200 CPU: 679.959, 0.00290968/step Wall: 679.959, 0.00290968/step, 0.222914 hours remaining, 204.761719 MB of memory in use. ENERGY: 224200 721.7706 2054.6982 1994.4358 114.3829 -205903.6180 17829.9543 117.7148 0.0000 34117.4535 -148953.2078 297.9562 -183070.6613 -148856.3683 299.2360 -95.4117 -60.5903 557729.1334 30.9748 31.2767 PRESSURE: 224240 -227.645 1.24851 -20.2352 -81.1882 17.2759 233.506 -51.2991 205.163 -321.118 GPRESSURE: 224240 -186.149 -71.4014 0.673106 -56.8746 9.24889 188.405 -111.526 194.272 -273.04 PRESSAVG: 224240 -66.6562 42.7126 -72.2692 -56.131 -0.829163 177.247 -116.479 154.543 -34.1447 GPRESSAVG: 224240 -71.4064 42.2518 -68.4443 -66.3815 -0.998987 173.624 -106.109 163.909 -28.6104 TIMING: 224240 CPU: 680.076, 0.00290859/step Wall: 680.076, 0.00290859/step, 0.222798 hours remaining, 204.761719 MB of memory in use. ENERGY: 224240 744.2330 2073.0878 1950.8557 109.5960 -205869.5050 17431.1634 113.5764 0.0000 34404.8236 -149042.1691 300.4659 -183446.9927 -148947.7253 299.7879 -177.1625 -149.9799 557736.6722 -33.8767 -33.6719 PRESSURE: 224280 -231.714 57.3245 206.998 59.7633 22.5195 25.1111 151.219 32.8914 -65.21 GPRESSURE: 224280 -205.126 32.3033 291.862 76.9041 -7.54556 -48.2499 39.7032 142.024 29.6129 PRESSAVG: 224280 -127.047 -56.5727 142.723 -96.2506 132.814 34.4315 92.2968 28.8682 -13.4776 GPRESSAVG: 224280 -135.291 -61.7034 151.35 -91.0385 140.948 28.4717 83.3569 33.1442 -13.6699 TIMING: 224280 CPU: 680.192, 0.00289572/step Wall: 680.192, 0.00289572/step, 0.22178 hours remaining, 204.761719 MB of memory in use. ENERGY: 224280 735.9029 2078.1948 1967.6161 104.0521 -206107.8447 17729.5994 115.9206 0.0000 34314.3458 -149062.2130 299.6757 -183376.5588 -148970.6092 299.1049 -91.4681 -61.0197 557385.9440 -2.5701 -2.6708 LDB: ============= START OF LOAD BALANCING ============== 683.601 LDB: ============== END OF LOAD BALANCING =============== 683.601 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 683.603 PRESSURE: 224320 -17.8304 39.0902 247.927 77.5322 89.3236 103.545 195.645 113.399 -25.0259 GPRESSURE: 224320 -17.6898 29.8073 296.958 144.288 153.613 156.189 154.685 40.5548 17.8007 PRESSAVG: 224320 5.02719 -71.6959 168.677 -39.2064 68.0374 101.236 121.159 111.161 40.9023 GPRESSAVG: 224320 11.7279 -61.7788 168.721 -37.7935 58.5578 96.0817 124.451 112.81 43.3875 TIMING: 224320 CPU: 680.311, 0.0029793/step Wall: 680.311, 0.0029793/step, 0.228148 hours remaining, 204.503906 MB of memory in use. ENERGY: 224320 747.8374 2006.0444 1950.7745 105.7293 -205767.8095 17670.0434 115.0730 0.0000 34153.1612 -149019.1463 298.2681 -183172.3075 -148918.4783 298.3521 15.4891 51.2413 556665.5818 37.9890 37.8911 PRESSURE: 224360 -119.138 56.2517 69.8201 70.1562 -294.151 148.858 108.158 11.4947 -90.7345 GPRESSURE: 224360 -96.8221 178.31 123.746 94.279 -243.052 194.23 103.796 12.944 -59.0477 PRESSAVG: 224360 -40.7566 38.4616 120.474 69.8831 -95.059 70.8866 107.717 7.04052 161.28 GPRESSAVG: 224360 -37.9204 33.781 127.593 68.6874 -90.0243 82.576 103.616 1.41467 153.745 TIMING: 224360 CPU: 680.426, 0.00288579/step Wall: 680.426, 0.00288579/step, 0.220956 hours remaining, 204.503906 MB of memory in use. ENERGY: 224360 750.9669 2011.4730 1972.6406 109.8762 -205864.9629 17475.8099 119.3863 0.0000 34317.9225 -149106.8875 299.7070 -183424.8100 -149010.7222 299.0235 -168.0081 -132.9740 557024.5972 8.4882 8.6001 LDB: ============= START OF LOAD BALANCING ============== 683.893 LDB: Largest compute 4827 load 0.029104 is 24.7% of average load 0.117723 LDB: Average compute 0.001722 is 1.5% of average load 0.117723 LDB: TIME 683.895 LOAD: AVG 0.117723 MAX 0.162102 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 204.504 MB LDB: TIME 683.896 LOAD: AVG 0.117723 MAX 0.162102 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.504 MB LDB: TIME 683.896 LOAD: AVG 0.117723 MAX 0.162102 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.504 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 683.898 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 683.902 PRESSURE: 224400 -299.492 109.975 200.366 94.8371 80.4947 122.06 220.388 59.5981 -110.619 GPRESSURE: 224400 -255.604 68.4852 213.465 113.352 102.03 177.933 182.26 30.0186 -71.9056 PRESSAVG: 224400 -9.98418 54.2002 154.148 48.41 15.4382 98.0671 194.618 -17.8869 -44.3736 GPRESSAVG: 224400 -12.7869 52.7569 152.092 53.5274 17.3088 104.454 193.778 -13.2781 -43.2296 TIMING: 224400 CPU: 680.551, 0.00311705/step Wall: 680.551, 0.00311704/step, 0.238627 hours remaining, 206.695312 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: 224400 753.5028 2027.9017 2000.7363 111.2808 -205898.0328 17607.8516 118.7272 0.0000 34071.3942 -149206.6382 297.5540 -183278.0324 -149108.2847 297.9892 -109.8722 -75.1596 556763.8262 -12.9732 -12.9026 PRESSURE: 224440 -177.602 20.1002 61.2705 -6.61346 27.7288 91.2301 4.13447 102.933 -88.0319 GPRESSURE: 224440 -93.9422 -30.6588 88.2638 58.4286 69.0522 149.442 -55.137 159.605 -108.691 PRESSAVG: 224440 -91.851 58.429 144.702 35.3235 54.8939 -34.5217 121.889 -47.6099 -0.0385436 GPRESSAVG: 224440 -88.6215 53.2181 124.907 37.3008 53.3741 -44.1676 130.461 -46.6987 -0.820359 TIMING: 224440 CPU: 680.667, 0.00290503/step Wall: 680.667, 0.00290503/step, 0.222364 hours remaining, 206.898438 MB of memory in use. ENERGY: 224440 717.7097 2047.4583 2005.5837 119.1198 -206326.6261 17732.0987 119.0406 0.0000 34295.3734 -149290.2418 299.5100 -183585.6152 -149191.8345 299.2913 -79.3016 -44.5270 557146.6447 -12.3319 -12.0226 PRESSURE: 224480 317.391 281.873 16.4548 225.538 10.3695 -112.119 -43.6978 -116.496 78.9059 GPRESSURE: 224480 376.097 220.083 64.5631 177.696 3.22537 12.6169 7.34651 -229.053 125.704 PRESSAVG: 224480 72.7419 124.135 35.9491 76.6265 -98.6465 -9.51209 -17.1084 -13.238 -51.8545 GPRESSAVG: 224480 71.6061 133.905 49.3213 70.4536 -100.825 -10.4638 -26.9356 -17.1895 -48.826 TIMING: 224480 CPU: 680.783, 0.00289665/step Wall: 680.783, 0.00289665/step, 0.22169 hours remaining, 206.898438 MB of memory in use. ENERGY: 224480 724.9363 2045.1267 1992.6827 109.3874 -206472.4637 17980.8199 111.4392 0.0000 34190.4646 -149317.6070 298.5938 -183508.0716 -149216.5141 299.4629 135.5553 168.3421 556649.4907 -25.9197 -26.0150 PRESSURE: 224520 -169.82 -31.6629 54.7598 -48.5318 -311.054 -138.579 8.15828 -130.639 -98.9485 GPRESSURE: 224520 -157.141 -32.321 37.1851 -4.23195 -255.136 -158.04 -61.1341 -19.9315 -45.3322 PRESSAVG: 224520 114.756 70.7419 140.406 32.0662 -65.4508 -145.054 90.6066 -133.486 47.4477 GPRESSAVG: 224520 113.268 62.5217 135.44 36.8609 -67.0873 -132.999 102.954 -138.372 52.3114 TIMING: 224520 CPU: 680.899, 0.00290529/step Wall: 680.899, 0.00290529/step, 0.222319 hours remaining, 206.898438 MB of memory in use. ENERGY: 224520 737.5022 2027.8502 2006.8579 114.3714 -206197.1588 17671.1700 119.9346 0.0000 34217.4123 -149302.0601 298.8292 -183519.4725 -149200.7232 298.2263 -193.2742 -152.5364 556073.7600 32.2510 32.8308 PRESSURE: 224560 12.2141 84.5944 229.443 99.1381 -81.9981 -77.7063 247.079 -11.1682 3.11261 GPRESSURE: 224560 -7.90028 135.836 236.431 52.1781 -4.42104 -189.025 234.201 -100.007 40.4733 PRESSAVG: 224560 -6.2585 -78.4948 6.03936 -73.357 8.81713 19.0067 3.87361 55.5439 17.5009 GPRESSAVG: 224560 -5.44815 -79.6251 1.42173 -70.1037 13.5793 6.78156 1.15353 63.6216 11.5542 TIMING: 224560 CPU: 681.017, 0.00293642/step Wall: 681.017, 0.00293642/step, 0.224669 hours remaining, 206.898438 MB of memory in use. ENERGY: 224560 739.3861 2092.1285 1959.9631 103.2552 -206157.7055 17853.3459 115.8133 0.0000 33904.8467 -149388.9667 296.0995 -183293.8134 -149300.3999 298.2723 -22.2238 9.3840 556641.3040 6.6865 6.5618 PRESSURE: 224600 -109.808 172.168 91.2896 190.111 -231.834 -257.554 58.6875 -155.111 157.329 GPRESSURE: 224600 -71.1642 103.311 93.6745 166.051 -218.678 -227.397 125.93 -189.359 188.322 PRESSAVG: 224600 -88.4783 13.308 137.228 29.1924 -112.086 -119.657 124.473 -25.6087 160.458 GPRESSAVG: 224600 -90.6375 19.8535 151.104 23.317 -109.725 -113.871 122.539 -33.4702 160.115 TIMING: 224600 CPU: 681.134, 0.00292971/step Wall: 681.134, 0.00292972/step, 0.224123 hours remaining, 206.898438 MB of memory in use. ENERGY: 224600 723.6518 2053.4237 1978.7451 114.4462 -206023.9133 17685.2862 114.1836 0.0000 34010.4715 -149343.7053 297.0219 -183354.1768 -149248.5443 297.4051 -61.4376 -33.8398 556120.1127 -13.3689 -13.4157 PRESSURE: 224640 71.4292 112.097 140.751 104.497 -11.6925 73.7692 81.7655 190.965 93.555 GPRESSURE: 224640 144.271 103.444 177.847 67.6037 51.0215 18.4597 26.2874 113.417 50.0502 PRESSAVG: 224640 -34.9416 83.6708 66.1733 80.4346 -26.1251 -57.77 10.3318 63.2363 14.2909 GPRESSAVG: 224640 -28.0828 91.2563 68.397 79.7122 -32.7869 -61.6885 1.31067 64.2642 15.4932 TIMING: 224640 CPU: 681.252, 0.00295903/step Wall: 681.252, 0.00295903/step, 0.226333 hours remaining, 206.898438 MB of memory in use. ENERGY: 224640 729.2340 2036.5775 1974.9422 114.7775 -206525.9340 17946.7405 113.0747 0.0000 34225.7636 -149384.8240 298.9021 -183610.5876 -149285.7335 297.2341 51.0973 81.7808 556199.0343 -15.5919 -15.1255 PRESSURE: 224680 -53.8377 144.384 -31.0045 117.58 -174.833 -36.1503 -14.1605 92.6129 379.411 GPRESSURE: 224680 -22.2761 136.882 -149.411 59.8708 -141.699 9.37027 87.4139 91.8234 396.094 PRESSAVG: 224680 -68.8836 29.9319 120.624 16.9395 -66.8935 -53.5965 93.7323 68.9587 104.244 GPRESSAVG: 224680 -75.0624 22.7728 117.718 19.8683 -65.7177 -50.0516 102.025 66.8629 107.777 TIMING: 224680 CPU: 681.369, 0.00292448/step Wall: 681.369, 0.00292448/step, 0.223658 hours remaining, 206.968750 MB of memory in use. ENERGY: 224680 761.3280 2073.7622 1962.1674 121.1875 -206461.1350 17828.2731 106.9331 0.0000 34191.7986 -149415.6850 298.6055 -183607.4836 -149323.6525 296.4338 50.2466 77.3731 555286.7422 -10.5112 -11.0011 PRESSURE: 224720 100.696 18.8681 -65.9433 -12.4094 140.933 -97.7648 -0.465474 -42.6967 93.5861 GPRESSURE: 224720 155.426 -30.8529 -74.149 -20.2398 151.666 -57.8173 0.135547 -95.9451 130.401 PRESSAVG: 224720 -13.8977 100.282 -177.066 60.9437 -26.0343 -100.183 -115.744 -24.7198 69.897 GPRESSAVG: 224720 -14.6753 110.566 -166.571 52.2759 -22.083 -110.011 -127.733 -19.5171 67.1296 TIMING: 224720 CPU: 681.487, 0.00294096/step Wall: 681.487, 0.00294096/step, 0.224886 hours remaining, 206.968750 MB of memory in use. ENERGY: 224720 703.2919 2103.2739 1965.6707 111.5523 -205966.6904 17787.0007 115.6409 0.0000 33798.6147 -149381.6453 295.1717 -183180.2600 -149290.2595 297.4713 111.7383 145.8306 555626.5853 9.9883 10.1238 PRESSURE: 224760 319.699 -40.5768 90.1368 0.0126215 -14.9434 67.4669 121.831 153.176 225.189 GPRESSURE: 224760 323.393 12.9309 42.3066 -72.0693 35.3686 171.525 110.977 173.006 266.686 PRESSAVG: 224760 30.551 -0.98657 66.0046 -4.51887 -159.015 -4.80595 108.716 67.0709 114.648 GPRESSAVG: 224760 33.6679 -10.2208 56.8714 -8.35507 -161.316 9.49302 115.034 66.0145 113.897 TIMING: 224760 CPU: 681.605, 0.00296181/step Wall: 681.605, 0.00296181/step, 0.226447 hours remaining, 206.968750 MB of memory in use. ENERGY: 224760 719.7525 2065.5888 1968.8382 117.7670 -206295.9101 17966.2072 119.7143 0.0000 34001.9904 -149336.0517 296.9478 -183338.0422 -149244.5747 297.8189 176.6482 208.4826 554838.1350 -4.6051 -4.5837 PRESSURE: 224800 -199.738 -132.384 100.812 -2.03764 -211.423 -37.8732 67.614 13.0535 -174.067 GPRESSURE: 224800 -202.637 -89.8005 157.225 -7.78797 -183.697 7.26826 116.762 30.9674 -85.275 PRESSAVG: 224800 -23.5415 -38.6764 -69.8228 49.8823 -34.116 -0.673246 -51.5626 64.5098 63.6843 GPRESSAVG: 224800 -21.5654 -45.0584 -65.0761 61.6205 -33.5593 -0.843631 -43.4621 56.7065 61.0656 TIMING: 224800 CPU: 681.723, 0.00294957/step Wall: 681.723, 0.00294957/step, 0.225478 hours remaining, 206.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 224800 707.0507 2081.3941 1969.4573 112.7467 -206054.7513 17645.9781 115.5685 0.0000 34100.2239 -149322.3319 297.8057 -183422.5558 -149234.0925 297.5703 -195.0762 -157.2029 555830.3554 2.0089 1.9803 PRESSURE: 224840 -59.3812 -119.369 212.721 27.3406 144.531 -139.773 18.4894 -108.533 -15.5802 GPRESSURE: 224840 -21.2067 -183.427 244.712 1.64153 128.726 -91.7237 68.1745 -68.0967 63.8464 PRESSAVG: 224840 -81.9036 -178.268 185.923 -35.6456 -143.401 -57.625 56.6634 -6.85621 167.099 GPRESSAVG: 224840 -84.5608 -175.206 176.439 -40.1986 -142.904 -67.4985 59.5205 10.8159 169.584 TIMING: 224840 CPU: 681.84, 0.00291072/step Wall: 681.84, 0.00291072/step, 0.222476 hours remaining, 206.968750 MB of memory in use. ENERGY: 224840 722.7807 2069.8090 1963.9747 112.7603 -206375.5226 17976.0883 124.2657 0.0000 34062.4204 -149343.4235 297.4756 -183405.8439 -149250.9166 298.2642 23.1898 57.1217 555490.5911 -19.4019 -19.2936 PRESSURE: 224880 -243.075 -42.1275 349.739 44.4553 -280.588 21.1528 194.997 5.67845 -50.7786 GPRESSURE: 224880 -158.463 -61.0571 313.188 102.468 -260.159 25.759 231.39 -63.486 -43.8012 PRESSAVG: 224880 -3.92625 -35.6803 182.889 89.4621 -4.28433 -60.0061 -2.18608 -49.8178 -3.47487 GPRESSAVG: 224880 -2.30831 -35.4237 177.207 89.789 0.673306 -46.7071 2.1591 -63.9003 -10.6553 TIMING: 224880 CPU: 681.956, 0.00290718/step Wall: 681.956, 0.00290718/step, 0.222173 hours remaining, 206.968750 MB of memory in use. ENERGY: 224880 766.1106 2034.8436 1981.6702 126.4037 -206402.2850 17747.1325 121.4497 0.0000 34268.0329 -149356.6418 299.2713 -183624.6747 -149263.9565 298.2926 -191.4805 -154.1413 555842.7846 -3.8952 -4.0968 PRESSURE: 224920 192.075 -60.3016 314.412 -52.8185 125.816 -108.831 287.994 -135.034 -215.185 GPRESSURE: 224920 234.695 -35.1806 355.067 -85.1107 93.9649 -129.489 291.11 -145.495 -122.013 PRESSAVG: 224920 57.8652 -70.174 225.79 -26.4409 24.8701 -30.4926 143.976 -38.6549 -160.119 GPRESSAVG: 224920 56.5094 -70.761 232.666 -32.2467 18.3597 -47.279 141.406 -41.531 -150.645 TIMING: 224920 CPU: 682.072, 0.00289195/step Wall: 682.072, 0.00289195/step, 0.220977 hours remaining, 206.968750 MB of memory in use. ENERGY: 224920 689.2928 2039.5645 1960.0403 110.7973 -206305.0024 17855.9076 113.0127 0.0000 34181.2027 -149355.1845 298.5129 -183536.3872 -149255.2108 297.6627 34.2351 68.8824 555634.6785 -25.7946 -25.2586 PRESSURE: 224960 144.023 155.103 185.506 93.3076 132.339 -39.9599 206.668 -136.413 256.228 GPRESSURE: 224960 131.581 195.447 95.6131 73.8288 188.432 -24.1977 224.507 -168.213 312.392 PRESSAVG: 224960 -9.24472 87.6039 110.413 51.0349 -35.069 -100.708 113.831 -179.559 30.7999 GPRESSAVG: 224960 -7.45883 87.1627 119.11 63.1216 -34.3972 -94.525 106.616 -173.559 28.1885 TIMING: 224960 CPU: 682.188, 0.00290184/step Wall: 682.188, 0.00290184/step, 0.221701 hours remaining, 206.968750 MB of memory in use. ENERGY: 224960 674.3631 2010.8606 1969.3792 116.0317 -206334.2993 17794.4479 113.3981 0.0000 34210.1062 -149445.7126 298.7654 -183655.8188 -149349.6478 298.3307 177.5302 210.8015 555531.7930 -4.5046 -4.5558 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 225000 WRITING COORDINATES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 225000 252.411 -2.61244 -31.1078 -95.7096 104.689 21.5804 -20.7539 -80.4314 105.475 GPRESSURE: 225000 214.909 -25.7966 -56.8521 -147.072 210.484 50.4098 -4.0061 -83.0143 136.939 PRESSAVG: 225000 42.4007 119.203 55.0912 49.455 38.9037 -37.6362 66.6614 -135.346 -68.2549 GPRESSAVG: 225000 39.3817 126.936 38.3057 34.7236 38.8656 -28.2194 80.1114 -139.875 -65.715 TIMING: 225000 CPU: 682.34, 0.00380412/step Wall: 682.34, 0.00380412/step, 0.290592 hours remaining, 207.093750 MB of memory in use. ENERGY: 225000 720.9154 2072.3374 1980.6671 125.4703 -206510.5550 17955.1627 114.9859 0.0000 34113.9260 -149427.0903 297.9254 -183541.0162 -149332.6907 297.9083 154.1918 187.4441 554885.6579 4.3499 4.1774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 PRESSURE: 225040 268.257 208.559 11.2136 42.5105 133.33 -7.81365 55.4092 -63.6351 420.696 GPRESSURE: 225040 357.709 288.56 -40.5521 27.6094 157.931 -66.0105 43.3086 -74.4258 402.659 PRESSAVG: 225040 3.51491 139.056 -25.1443 6.10023 38.421 10.1278 -5.13528 -62.5038 132.936 GPRESSAVG: 225040 4.49124 132.822 -14.4707 15.5859 38.6823 1.41862 -18.3083 -56.4842 131.81 TIMING: 225040 CPU: 682.465, 0.00312874/step Wall: 682.465, 0.00312875/step, 0.238967 hours remaining, 207.093750 MB of memory in use. ENERGY: 225040 722.6047 2017.0213 1966.8979 101.2549 -206622.6642 18133.8544 122.8386 0.0000 34127.3330 -149430.8595 298.0425 -183558.1925 -149331.7491 297.8592 274.0944 306.0996 554950.1886 58.2905 58.3279 PRESSURE: 225080 -210.336 -23.9882 -146.593 -172.533 -94.043 69.394 -114.029 78.631 48.6862 GPRESSURE: 225080 -184.476 -11.1058 -113.269 -171.875 -40.1887 51.9146 -99.0444 63.2938 68.2497 PRESSAVG: 225080 -129.139 122.441 -122.637 -39.9088 -123.217 59.5887 -66.7257 24.0048 111.29 GPRESSAVG: 225080 -130.772 129.38 -124.452 -45.4518 -115.889 68.8913 -56.2753 20.6483 105.75 TIMING: 225080 CPU: 682.582, 0.00292729/step Wall: 682.582, 0.00292729/step, 0.223548 hours remaining, 207.093750 MB of memory in use. ENERGY: 225080 707.6315 2025.7862 1971.9259 126.5465 -206469.1922 17850.1536 128.3646 0.0000 34253.5503 -149405.2337 299.1448 -183658.7840 -149310.5938 297.5591 -85.2309 -52.1384 556116.2540 -47.0219 -46.9703 PRESSURE: 225120 136.039 201.456 33.1793 119.453 15.4343 8.54039 17.4992 41.211 89.6482 GPRESSURE: 225120 184.587 199.476 39.7281 167.735 56.2321 -2.49723 69.7332 84.0567 103.018 PRESSAVG: 225120 29.9316 56.9407 56.7436 -68.8031 2.19884 59.7574 56.6279 95.0831 11.4211 GPRESSAVG: 225120 27.8175 57.4927 54.781 -61.9191 -0.967621 58.3459 49.943 94.1949 15.6365 TIMING: 225120 CPU: 682.698, 0.00290765/step Wall: 682.698, 0.00290765/step, 0.222015 hours remaining, 207.093750 MB of memory in use. ENERGY: 225120 695.5335 2010.7173 1975.0392 109.9845 -206427.1394 18063.6209 128.6254 0.0000 33992.9242 -149450.6944 296.8687 -183443.6186 -149360.6403 298.0581 80.3737 114.6121 556017.3965 14.5172 14.1621 PRESSURE: 225160 -298.15 -81.6648 55.292 -108.026 -353.376 -57.1657 25.5465 7.38621 -153.7 GPRESSURE: 225160 -297.342 -66.8103 141.309 -125.271 -323.813 0.676784 -26.1683 -18.5733 -69.0982 PRESSAVG: 225160 -88.241 32.1595 -40.3049 -12.7368 -7.41374 0.0525146 -67.4647 57.306 -34.6796 GPRESSAVG: 225160 -80.3093 20.0709 -47.0946 -20.104 -12.6169 -1.29144 -64.8635 63.338 -37.5035 TIMING: 225160 CPU: 682.815, 0.00292161/step Wall: 682.815, 0.00292161/step, 0.223049 hours remaining, 207.093750 MB of memory in use. ENERGY: 225160 751.4342 1988.0119 1951.5543 106.8167 -205993.4774 17545.4341 114.3877 0.0000 34109.8967 -149425.9419 297.8902 -183535.8386 -149326.9900 296.9830 -268.4084 -230.0844 557114.6404 -43.4448 -43.4766 PRESSURE: 225200 -29.2922 69.7901 25.8908 71.121 -247.013 -128.401 -0.364322 -189.629 109.299 GPRESSURE: 225200 37.5328 -34.4972 -11.8347 191.198 -203.56 -109.02 54.1548 -157.455 94.3578 PRESSAVG: 225200 40.7208 13.5924 -5.16005 1.71935 -150.728 2.73618 -13.851 5.98159 202.249 GPRESSAVG: 225200 35.2512 12.7377 -2.95697 7.74518 -148.978 -11.3311 -11.4943 6.09086 204.606 TIMING: 225200 CPU: 682.934, 0.00295413/step Wall: 682.934, 0.00295413/step, 0.225499 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 225200 748.9691 2037.8285 1975.0961 113.7222 -206249.8839 17681.3556 118.3082 0.0000 34172.2742 -149402.3301 298.4350 -183574.6043 -149307.6743 298.1187 -55.6686 -23.8899 556032.1154 30.7475 30.2930 PRESSURE: 225240 -380.737 133.09 14.921 175.355 -7.96107 320.135 -32.7473 204.446 53.989 GPRESSURE: 225240 -343.045 115.111 8.78289 229.598 50.0874 263.293 36.4777 236.175 50.4973 PRESSAVG: 225240 -182.939 45.808 42.9676 71.0498 43.0559 90.414 -10.5121 -1.43523 -13.873 GPRESSAVG: 225240 -184.793 51.107 48.6891 68.276 45.4234 103.09 -11.0704 -10.5128 -14.9735 TIMING: 225240 CPU: 683.05, 0.00291414/step Wall: 683.05, 0.00291414/step, 0.222414 hours remaining, 207.257812 MB of memory in use. ENERGY: 225240 727.6422 2072.0412 1965.8824 101.9398 -206265.9863 17604.2190 123.6193 0.0000 34098.8316 -149571.8107 297.7936 -183670.6423 -149476.6254 297.0385 -111.5699 -80.8202 556643.7401 -51.2522 -51.4477 PRESSURE: 225280 122.208 -59.3698 62.9008 21.6914 127.087 42.3662 2.75447 -51.6695 -40.398 GPRESSURE: 225280 93.6343 -48.7749 35.5045 88.8163 184.408 -21.0324 -41.2373 57.0735 28.5443 PRESSAVG: 225280 -71.2237 69.2109 31.8327 133.826 79.3593 96.0412 -27.7883 -18.504 -31.5276 GPRESSAVG: 225280 -69.7301 67.5398 24.0864 136.466 73.9732 89.555 -37.2656 -8.72666 -27.3911 TIMING: 225280 CPU: 683.166, 0.00290138/step Wall: 683.166, 0.00290138/step, 0.221407 hours remaining, 207.257812 MB of memory in use. ENERGY: 225280 723.7163 1995.4133 1976.1162 111.2030 -206484.4513 17836.4616 119.1958 0.0000 34208.2622 -149514.0829 298.7493 -183722.3451 -149427.7202 296.9997 69.6324 102.1957 555835.0561 -7.7974 -7.7160 PRESSURE: 225320 -106.518 -69.8308 10.4839 -43.3179 36.6855 210.77 -62.6122 73.1562 -27.8416 GPRESSURE: 225320 -131.779 -110.54 86.3538 -87.0641 100.711 199.24 -12.6188 53.1999 40.0936 PRESSAVG: 225320 -60.8761 -7.49454 107.532 45.4655 145.815 183.748 33.2902 65.5524 -37.1468 GPRESSAVG: 225320 -60.9455 -9.97781 117.155 40.4403 146.344 180.596 35.5015 51.7077 -38.7432 TIMING: 225320 CPU: 683.282, 0.00290291/step Wall: 683.282, 0.00290291/step, 0.221492 hours remaining, 207.257812 MB of memory in use. ENERGY: 225320 706.0247 2074.7108 1959.3560 120.0337 -206453.8596 17865.1320 109.4043 0.0000 34072.3105 -149546.8876 297.5620 -183619.1981 -149453.1753 296.9210 -32.5581 3.0085 556375.8269 15.9306 15.5517 PRESSURE: 225360 -14.4454 -28.8359 111.199 14.7754 47.1704 -12.7581 -54.6743 -61.129 124.204 GPRESSURE: 225360 58.5743 -12.2721 131.228 70.0346 11.6625 -80.3242 -85.1245 67.5645 190.066 PRESSAVG: 225360 14.5032 65.5174 -2.85862 90.9935 -124.632 141.047 -111.443 40.2301 40.4574 GPRESSAVG: 225360 12.807 76.2003 -10.8337 88.63 -118.499 146.208 -106.83 50.3265 35.4108 TIMING: 225360 CPU: 683.4, 0.00293717/step Wall: 683.4, 0.00293717/step, 0.224073 hours remaining, 207.257812 MB of memory in use. ENERGY: 225360 735.7221 2038.0251 1998.4310 108.1849 -206872.7928 18162.2546 110.7175 0.0000 34160.0670 -149559.3908 298.3284 -183719.4577 -149456.2941 297.5580 52.3096 86.7676 555692.1157 -23.2239 -23.4271 PRESSURE: 225400 -108.103 -120.963 26.0781 -41.8153 -10.3078 49.9157 -70.687 86.8129 -459.531 GPRESSURE: 225400 -88.5315 -36.1427 49.2323 -43.7502 5.77381 34.3249 -49.3209 124.811 -393.465 PRESSAVG: 225400 18.7629 -174.336 92.6096 -104.881 54.1322 106.661 -60.1218 99.4653 -132.898 GPRESSAVG: 225400 18.6941 -174.895 94.9699 -101.25 51.2764 103.439 -55.2723 105.568 -129.438 TIMING: 225400 CPU: 683.517, 0.00292308/step Wall: 683.517, 0.00292308/step, 0.222966 hours remaining, 207.257812 MB of memory in use. ENERGY: 225400 716.7366 2100.5199 1978.2890 108.9542 -206708.4428 17884.4986 113.5219 0.0000 34218.5154 -149587.4071 298.8388 -183805.9225 -149488.4805 298.5912 -192.6472 -158.7409 556427.5075 -20.0008 -19.8226 PRESSURE: 225440 -177.061 87.6382 -98.9436 180.345 233.738 -73.1216 -56.8142 16.298 -55.3292 GPRESSURE: 225440 -107.109 148.049 -117.399 101.052 202.028 -54.0917 29.5336 4.91721 1.88394 PRESSAVG: 225440 -43.5103 -12.7821 -24.0604 78.5579 92.9077 -86.6553 -53.3187 -19.9886 -5.3042 GPRESSAVG: 225440 -41.4153 -10.5781 -24.3658 77.192 92.9168 -91.5283 -51.2499 -14.7013 -7.68646 TIMING: 225440 CPU: 683.634, 0.00293151/step Wall: 683.634, 0.00293151/step, 0.223576 hours remaining, 207.257812 MB of memory in use. ENERGY: 225440 704.4187 2028.5839 1974.5531 108.4004 -206557.0904 17845.9572 114.5315 0.0000 34212.9107 -149567.7349 298.7899 -183780.6456 -149467.4294 298.8029 0.4494 32.2676 556313.8002 14.6977 14.6050 PRESSURE: 225480 109.743 -67.7499 -57.497 -24.1046 54.9084 -337.718 128.224 -318.999 -66.8652 GPRESSURE: 225480 104.238 -99.8959 -67.5415 -3.60695 89.0803 -366.556 103.317 -304.018 -1.63921 PRESSAVG: 225480 -52.4424 7.65338 -49.6186 69.8601 76.7897 -118.435 80.6456 -42.4946 -134.061 GPRESSAVG: 225480 -54.3181 -0.875713 -52.8543 70.2991 78.883 -106.717 77.9417 -53.5613 -133.275 TIMING: 225480 CPU: 683.751, 0.00292922/step Wall: 683.751, 0.00292922/step, 0.22337 hours remaining, 207.257812 MB of memory in use. ENERGY: 225480 757.3916 2026.1856 1978.1383 105.0817 -206689.6645 17972.5243 114.7723 0.0000 34246.3338 -149489.2369 299.0818 -183735.5708 -149390.3294 298.2195 32.5955 63.8930 556005.6623 -36.5713 -36.2368 PRESSURE: 225520 177.964 34.9974 -269.211 101.422 42.1303 -110.97 -34.177 -111.514 71.3832 GPRESSURE: 225520 161.862 80.3396 -228.202 102.676 76.2097 -177.84 -111.946 -135.88 161.91 PRESSAVG: 225520 -72.6962 14.5653 -275.138 70.7867 119.86 -175.778 -60.4108 -173.327 152.584 GPRESSAVG: 225520 -70.3977 9.097 -283.219 81.2892 120.996 -179.995 -55.3574 -180.408 148.428 TIMING: 225520 CPU: 683.868, 0.00291955/step Wall: 683.868, 0.00291955/step, 0.2226 hours remaining, 207.257812 MB of memory in use. ENERGY: 225520 720.8018 2073.8092 1975.6263 121.4730 -206736.2357 17930.6626 102.0331 0.0000 34342.9672 -149468.8625 299.9257 -183811.8297 -149364.8703 297.9816 97.1590 133.3274 555954.9524 66.5827 66.3421 PRESSURE: 225560 -132.168 -14.6808 -381.267 17.0734 -90.6524 73.758 -170.437 -5.04908 98.9976 GPRESSURE: 225560 -115.086 -15.571 -481.603 -4.19865 -75.008 16.1673 -153.961 -27.3335 169.17 PRESSAVG: 225560 164.921 -2.56614 -286.607 49.9712 -109.718 -23.0982 -42.2058 -57.0368 -55.2434 GPRESSAVG: 225560 167.992 10.3579 -281.273 37.4425 -111.799 -17.8605 -45.974 -53.595 -56.0583 TIMING: 225560 CPU: 683.984, 0.00290009/step Wall: 683.984, 0.00290009/step, 0.221083 hours remaining, 207.257812 MB of memory in use. ENERGY: 225560 719.7494 2080.1868 1958.2571 106.0493 -206347.5656 17707.5697 105.3234 0.0000 34212.1092 -149458.3208 298.7829 -183670.4300 -149363.3435 298.5067 -41.2744 -6.9745 556668.5552 -0.0134 0.0448 PRESSURE: 225600 22.3025 28.6707 5.25186 29.0731 24.9436 183.188 68.482 57.6212 -54.0765 GPRESSURE: 225600 -16.9321 37.4147 -36.6545 40.7703 113.114 230.954 59.083 89.5829 -14.7234 PRESSAVG: 225600 -28.1278 -107.566 -201.786 -95.1177 30.5759 137.258 -67.4878 37.9305 1.00923 GPRESSAVG: 225600 -33.3968 -108.118 -195.833 -90.6083 31.6553 131.897 -67.1999 41.8166 5.60665 TIMING: 225600 CPU: 684.099, 0.00288606/step Wall: 684.099, 0.00288606/step, 0.219982 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 225600 730.0151 2103.3485 1984.9307 108.5820 -206824.7885 18052.4884 115.1663 0.0000 34315.1777 -149415.0797 299.6830 -183730.2575 -149322.4231 299.2210 -2.2768 27.1528 556682.6578 1.1525 1.2884 PRESSURE: 225640 -135.731 -46.5616 -16.5569 -87.0946 6.01366 83.3922 -72.9769 -101.591 -177.991 GPRESSURE: 225640 -69.6343 -144.787 -24.0353 -57.8451 12.3191 149.862 -39.1162 -194.214 -154.671 PRESSAVG: 225640 -110.32 97.3541 -63.5934 74.3086 206.818 204.233 -68.8094 43.0016 -130.259 GPRESSAVG: 225640 -109.686 82.8876 -56.1609 77.409 207.065 210.235 -71.134 47.4356 -131.327 TIMING: 225640 CPU: 684.216, 0.00290762/step Wall: 684.216, 0.00290762/step, 0.221593 hours remaining, 207.257812 MB of memory in use. ENERGY: 225640 714.6134 2077.4756 2006.2036 111.9275 -206540.5037 17926.6229 116.9856 0.0000 34153.4230 -149433.2522 298.2703 -183586.6752 -149340.5062 299.4335 -102.5694 -70.6622 557508.7137 -11.2537 -11.3161 PRESSURE: 225680 -226.817 -10.0412 224.168 -91.8925 -301.187 116.942 18.6536 -54.2217 -147.423 GPRESSURE: 225680 -209.663 -12.0717 189.269 -36.1569 -262.343 178.759 77.8194 -64.8257 -103.196 PRESSAVG: 225680 45.2343 -26.7045 59.6975 -83.7734 -32.4415 190.583 -79.4396 4.68637 49.162 GPRESSAVG: 225680 48.0428 -15.5772 61.9551 -91.6442 -27.0063 190.587 -85.3692 -8.29905 40.2179 TIMING: 225680 CPU: 684.333, 0.0029411/step Wall: 684.333, 0.00294109/step, 0.224111 hours remaining, 207.257812 MB of memory in use. ENERGY: 225680 731.8579 2024.8950 2019.9483 117.3344 -206471.9887 17762.2335 116.0039 0.0000 34282.5519 -149417.1638 299.3981 -183699.7157 -149325.2793 299.1283 -225.1427 -191.7341 556518.7868 20.6516 20.4181 PRESSURE: 225720 155.756 -26.0533 104.784 -73.5216 -255.342 157.886 -141.616 87.9274 -22.3539 GPRESSURE: 225720 129.823 -83.0014 104.727 -91.7433 -235.439 198.655 -210.212 84.8758 81.5562 PRESSAVG: 225720 63.9389 -47.7594 106.596 -124.352 -165.835 219.022 -118.706 86.9623 117.855 GPRESSAVG: 225720 59.1322 -51.864 96.6647 -122.161 -177.898 216.632 -115.002 97.7381 135.664 TIMING: 225720 CPU: 684.45, 0.00291072/step Wall: 684.45, 0.00291073/step, 0.221765 hours remaining, 207.257812 MB of memory in use. ENERGY: 225720 716.1221 2046.9129 1993.6954 102.7064 -206183.9388 17549.2942 114.2568 0.0000 34187.8193 -149473.1318 298.5707 -183660.9511 -149368.5702 298.0761 -40.6469 -8.0198 556278.1964 5.3194 5.6329 PRESSURE: 225760 -208.284 59.0713 207.266 104.647 -324.959 110.457 53.6286 65.5247 -110.846 GPRESSURE: 225760 -190.5 27.4131 267.672 153.983 -250.393 112.178 64.1236 -39.3732 -101.498 PRESSAVG: 225760 0.175466 -21.0228 141.065 -18.4889 -62.7085 58.1533 -54.8962 22.5196 149.999 GPRESSAVG: 225760 4.39545 -19.7568 147.584 -17.2623 -62.528 68.0593 -61.1535 12.114 145.415 TIMING: 225760 CPU: 684.568, 0.00295947/step Wall: 684.568, 0.00295947/step, 0.225446 hours remaining, 207.257812 MB of memory in use. ENERGY: 225760 746.2843 2097.9910 1977.4478 129.8971 -206379.9859 17699.4533 120.8281 0.0000 34137.9357 -149470.1486 298.1351 -183608.0843 -149370.6517 298.7697 -214.6963 -180.7971 556633.1801 29.1554 29.0942 PRESSURE: 225800 -322.544 10.0417 -134.724 67.1701 -273.922 -122.57 -217.477 -66.3223 -2.4635 GPRESSURE: 225800 -263.866 -24.2691 -90.5366 136.103 -259.3 -156.943 -174.461 -82.7363 33.2978 PRESSAVG: 225800 29.8787 -52.1731 117.174 8.77482 -15.6585 -15.4434 2.04517 -12.0115 95.5838 GPRESSAVG: 225800 30.3384 -51.9035 110.269 5.16954 -19.3831 -30.2839 14.6332 0.0208847 98.7663 TIMING: 225800 CPU: 684.686, 0.00295439/step Wall: 684.686, 0.00295439/step, 0.225026 hours remaining, 207.257812 MB of memory in use. ENERGY: 225800 726.2371 2087.6247 1992.7647 115.0380 -206283.1598 17690.7026 115.9856 0.0000 34096.1196 -149458.6875 297.7699 -183554.8071 -149354.8322 298.1038 -199.6432 -163.2893 557824.7953 36.6013 36.5738 PRESSURE: 225840 -27.7234 11.1078 76.2269 42.356 -108.733 -247.135 129.732 -94.0599 -319.532 GPRESSURE: 225840 -30.3378 68.2879 128.472 -23.232 -39.635 -328.368 106.672 -68.9512 -294.309 PRESSAVG: 225840 27.4882 18.4796 13.1705 59.7897 -51.1696 -190.575 -0.445764 -79.4658 -126.499 GPRESSAVG: 225840 25.6767 21.3315 13.3793 63.3384 -46.6166 -185.434 -2.61305 -87.6285 -130.447 TIMING: 225840 CPU: 684.802, 0.00289265/step Wall: 684.802, 0.00289265/step, 0.220292 hours remaining, 207.257812 MB of memory in use. ENERGY: 225840 746.5754 2044.7437 1963.9746 121.6674 -206654.1928 17855.1908 109.7785 0.0000 34238.3012 -149573.9611 299.0116 -183812.2623 -149481.8619 297.5579 -151.9963 -121.4271 557620.4890 -50.0601 -50.4622 PRESSURE: 225880 -218.934 -25.0115 -113.597 -2.01619 -70.2713 -172.972 35.5783 -2.47891 85.3221 GPRESSURE: 225880 -150.915 58.4897 -67.1805 -48.6463 -106.596 -184.861 -88.6614 -22.6906 150.067 PRESSAVG: 225880 -83.2043 -37.7155 -31.2559 -12.406 2.5466 -232.923 71.3872 -45.8209 0.85392 GPRESSAVG: 225880 -82.7078 -40.622 -13.0695 -11.0513 6.90085 -231.759 58.1988 -41.5477 -3.52672 TIMING: 225880 CPU: 684.918, 0.00289899/step Wall: 684.918, 0.00289899/step, 0.220742 hours remaining, 207.257812 MB of memory in use. ENERGY: 225880 739.9952 2122.9278 1943.3762 112.8591 -206406.9036 17863.6268 113.6223 0.0000 34020.9404 -149489.5557 297.1133 -183510.4961 -149401.2051 298.2862 -67.9610 -35.8149 557231.9264 -26.6012 -26.4445 PRESSURE: 225920 202.119 108.568 -122.685 150.497 22.6688 -239.414 31.3284 -244.653 244.721 GPRESSURE: 225920 187.67 81.2569 -166.902 187.262 57.0551 -259.018 48.5947 -116.881 320.059 PRESSAVG: 225920 -46.3276 -6.66889 -202.449 22.4611 58.4405 -142.041 -36.5758 -54.7357 -12.7421 GPRESSAVG: 225920 -45.0582 -9.07323 -211.234 28.6427 58.7117 -136.623 -34.2185 -60.4457 -13.7015 TIMING: 225920 CPU: 685.035, 0.00292688/step Wall: 685.035, 0.00292688/step, 0.222833 hours remaining, 207.257812 MB of memory in use. ENERGY: 225920 711.0156 2164.0086 1976.8134 130.8212 -206844.4682 18060.9056 115.8589 0.0000 34224.5236 -149460.5214 298.8913 -183685.0450 -149362.8901 297.7945 156.5031 188.2611 557005.2453 -0.2097 -0.0160 PRESSURE: 225960 126.462 20.041 -91.3111 96.4302 214.055 95.1842 -21.0798 3.91704 140.938 GPRESSURE: 225960 163.724 14.1682 -150.199 27.8619 235.06 172.264 26.6693 -16.7534 180.733 PRESSAVG: 225960 -31.4957 32.108 -54.6466 104.72 105.374 -12.0688 47.1708 -74.1172 -88.251 GPRESSAVG: 225960 -34.995 39.5636 -55.819 96.6934 106.246 -22.576 47.6647 -63.2905 -86.4414 TIMING: 225960 CPU: 685.151, 0.00290345/step Wall: 685.151, 0.00290344/step, 0.221017 hours remaining, 207.257812 MB of memory in use. ENERGY: 225960 733.8690 2144.0511 1971.1888 96.7352 -206562.6124 17920.9547 110.0543 0.0000 34172.0275 -149413.7319 298.4328 -183585.7594 -149325.7672 298.9031 160.4850 193.1724 556963.3877 -4.7908 -5.0635 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 226000 WRITING COORDINATES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 226000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 226000 -472.293 41.5924 34.0785 72.7831 -5.2233 53.5105 80.5241 -98.3348 -58.2824 GPRESSURE: 226000 -391.051 7.53796 -55.7589 140.147 7.35387 44.5605 38.1001 -138.161 -56.8421 PRESSAVG: 226000 -28.4997 49.6211 -95.8513 103.698 123.131 18.4785 -28.695 -109.224 65.5971 GPRESSAVG: 226000 -22.4468 47.57 -97.5265 103.709 117.198 19.0978 -27.7045 -118.347 64.9604 TIMING: 226000 CPU: 685.457, 0.00765691/step Wall: 685.457, 0.00765691/step, 0.582776 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 226000 733.8719 2128.3715 1962.0188 126.1372 -206176.0528 17605.9521 118.1856 0.0000 34180.9539 -149320.5618 298.5108 -183501.5157 -149218.8150 298.9784 -178.5997 -146.8465 557110.7637 53.4094 53.2372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 226000 PRESSURE: 226040 231.494 63.6305 -144.593 6.13506 131.265 107.188 -134.131 -3.92496 94.3126 GPRESSURE: 226040 245.506 19.2095 -111.265 -96.908 130.34 155.084 -108.78 5.38796 187.527 PRESSAVG: 226040 -80.3244 -67.1744 -132.308 -76.855 49.2168 115.016 -111.124 -15.6295 -5.45344 GPRESSAVG: 226040 -83.0348 -74.4365 -121.451 -63.9687 52.5311 112.177 -111.086 -8.90211 -5.12873 TIMING: 226040 CPU: 685.612, 0.00386122/step Wall: 685.612, 0.00386122/step, 0.293839 hours remaining, 207.257812 MB of memory in use. ENERGY: 226040 698.1488 2081.7151 1963.5197 112.6963 -206289.8551 17901.2758 124.5669 0.0000 34126.7843 -149281.1483 298.0377 -183407.9326 -149186.4452 298.8403 152.3571 187.7913 555278.2199 -12.1870 -11.8775 PRESSURE: 226080 -123.302 146.202 49.6925 35.0159 -311.918 157.504 -34.126 79.995 64.931 GPRESSURE: 226080 -116.381 163.283 3.84534 23.1728 -329.415 180.553 -32.7006 25.2017 169.171 PRESSAVG: 226080 23.7823 86.5718 24.9498 -11.1079 -138.703 160.046 6.10331 60.0343 76.0437 GPRESSAVG: 226080 22.7318 90.4249 14.4338 -22.1109 -138.694 164.208 10.3059 50.6504 73.7775 TIMING: 226080 CPU: 685.729, 0.00291862/step Wall: 685.729, 0.00291863/step, 0.222075 hours remaining, 207.257812 MB of memory in use. ENERGY: 226080 750.3301 2064.6264 2002.1551 109.6092 -206321.2492 17727.5716 119.7979 0.0000 34222.7744 -149324.3845 298.8760 -183547.1589 -149228.9888 299.1163 -123.4299 -92.2085 555830.2195 -12.9589 -14.0615 PRESSURE: 226120 10.3392 161.995 136.13 52.0718 -98.2881 306.672 -56.181 215.828 -89.0434 GPRESSURE: 226120 -22.7173 172.74 94.4228 29.4097 -54.533 279.066 -43.6233 282.561 20.5211 PRESSAVG: 226120 -93.71 61.5279 102.685 -48.1412 39.2524 218.728 -43.7076 137.944 -107.524 GPRESSAVG: 226120 -94.1489 78.5728 107.324 -54.2325 35.6903 223.029 -53.408 134.976 -104.077 TIMING: 226120 CPU: 685.844, 0.00288166/step Wall: 685.844, 0.00288166/step, 0.21923 hours remaining, 207.257812 MB of memory in use. ENERGY: 226120 765.2093 2052.5960 2015.8661 126.5709 -206456.4556 17850.8985 120.2179 0.0000 34183.2568 -149341.8402 298.5309 -183525.0969 -149243.6955 298.9934 -58.9974 -18.9097 555911.1185 -53.9940 -54.1784 PRESSURE: 226160 -335.892 32.9971 304.359 -113.192 -69.3256 43.4097 35.8736 -92.7195 46.7891 GPRESSURE: 226160 -282.543 86.2578 380.214 -135.472 10.8037 97.2105 -49.071 -191.505 3.99117 PRESSAVG: 226160 -32.6365 79.3945 294.879 -46.8854 25.9577 138.599 68.9179 15.3988 61.5972 GPRESSAVG: 226160 -31.5905 57.622 285.916 -40.9481 24.4274 128.682 79.9833 18.5235 62.0497 TIMING: 226160 CPU: 685.96, 0.00291052/step Wall: 685.96, 0.00291052/step, 0.221394 hours remaining, 207.257812 MB of memory in use. ENERGY: 226160 742.5843 2044.9184 1978.8532 117.0277 -206592.4488 17878.4946 117.3887 0.0000 34340.0296 -149373.1523 299.9000 -183713.1819 -149268.3706 299.2376 -119.4762 -89.2493 556674.6867 18.3061 18.2955 PRESSURE: 226200 -413.397 221.877 150.959 89.2842 -115.57 16.5053 -44.0823 -59.3428 -103.276 GPRESSURE: 226200 -373.027 256.656 174.335 6.38841 -103.849 77.363 -62.8511 -147.672 -44.8519 PRESSAVG: 226200 -77.4064 156.284 228.756 2.1738 8.00937 63.9142 -8.32426 -49.0547 104.797 GPRESSAVG: 226200 -82.0205 158.007 232.588 5.45301 12.5961 59.6764 -5.93014 -48.3588 104.43 TIMING: 226200 CPU: 686.076, 0.0028982/step Wall: 686.076, 0.0028982/step, 0.220425 hours remaining, 207.257812 MB of memory in use. ENERGY: 226200 724.0647 2092.2317 1979.6522 104.2274 -206140.3258 17611.8117 120.5277 0.0000 34198.7525 -149309.0580 298.6662 -183507.8105 -149210.6642 299.1266 -210.7478 -173.9094 557368.4242 11.8000 11.6687 PRESSURE: 226240 271.473 -27.2585 88.7492 -80.3766 95.9538 112.841 -16.8364 80.5154 -62.78 GPRESSURE: 226240 289.314 -20.0854 156.855 -119.905 128.501 162.817 -129.24 -12.3887 -14.5688 PRESSAVG: 226240 62.6952 78.6567 152.971 -22.5899 43.7177 53.3618 13.1116 5.28636 -87.6705 GPRESSAVG: 226240 60.0892 84.595 156.51 -29.8942 45.9824 64.8802 7.69144 11.3536 -86.4313 TIMING: 226240 CPU: 686.193, 0.00290873/step Wall: 686.193, 0.00290872/step, 0.221192 hours remaining, 207.257812 MB of memory in use. ENERGY: 226240 765.8697 2029.1284 1995.6375 117.7861 -206452.0217 17976.7795 116.4944 0.0000 34283.3999 -149166.9261 299.4055 -183450.3260 -149068.5714 299.5702 101.5489 134.4155 556837.2749 6.2475 6.5468 PRESSURE: 226280 205.287 -175.843 287.56 -93.4907 -149.781 39.6366 168.155 -35.1426 -155.374 GPRESSURE: 226280 205.663 -240.129 286.174 -104.115 -119.63 68.1791 100.461 23.877 -75.7307 PRESSAVG: 226280 -82.4667 11.7479 69.0843 26.3314 13.6222 82.172 -37.517 36.2149 52.7457 GPRESSAVG: 226280 -80.3756 5.8098 67.8421 31.7767 14.6839 81.2566 -46.7139 30.4507 49.4451 TIMING: 226280 CPU: 686.309, 0.0029063/step Wall: 686.309, 0.0029063/step, 0.220976 hours remaining, 207.257812 MB of memory in use. ENERGY: 226280 745.5678 2114.4938 1980.4070 110.6463 -206238.6091 17847.0234 120.9744 0.0000 34223.1287 -149096.3678 298.8791 -183319.4965 -149002.2664 299.7541 -33.2890 3.4343 557467.9508 -5.3663 -5.4155 PRESSURE: 226320 -68.3654 -21.7262 20.8008 95.0916 75.6014 12.3437 64.7799 43.8894 73.5762 GPRESSURE: 226320 -14.3907 18.3282 91.5139 93.3241 150.743 16.397 6.73007 54.0166 25.4482 PRESSAVG: 226320 26.7832 -83.9817 7.27213 26.2398 12.1321 -58.8014 -22.7857 -86.9056 -1.89501 GPRESSAVG: 226320 29.123 -79.8314 9.21571 34.4726 11.5875 -53.5475 -23.9876 -79.7222 -3.12618 TIMING: 226320 CPU: 686.424, 0.00286958/step Wall: 686.424, 0.00286958/step, 0.218152 hours remaining, 207.257812 MB of memory in use. ENERGY: 226320 742.2120 2071.2092 1963.2295 106.9642 -206125.3433 17864.1762 119.0712 0.0000 34102.2430 -149156.2381 297.8234 -183258.4811 -149059.1616 299.1580 26.9374 53.9334 557404.2630 12.3401 12.5281 PRESSURE: 226360 38.6816 -179.988 106.274 -82.0428 -143.604 75.0505 108.638 179.528 -277.728 GPRESSURE: 226360 86.6835 -187.588 162.842 31.6698 -111.29 49.4137 97.0559 231.127 -253.772 PRESSAVG: 226360 -2.16872 -124.228 51.5393 -15.8573 1.88126 63.9219 77.8636 134.227 70.5846 GPRESSAVG: 226360 -0.270231 -127.052 44.6776 -12.4941 -11.093 48.48 87.8333 132.615 81.7248 TIMING: 226360 CPU: 686.541, 0.00292353/step Wall: 686.541, 0.00292353/step, 0.222221 hours remaining, 207.257812 MB of memory in use. ENERGY: 226360 741.9016 2064.6283 1981.5682 123.5100 -206111.8561 17704.5450 117.3780 0.0000 34166.7175 -149211.6075 298.3864 -183378.3250 -149110.4867 299.5549 -127.5499 -92.7929 556754.3231 23.4324 23.4539 PRESSURE: 226400 -176.165 -29.4836 -25.8464 -1.05163 -352.192 -0.119691 -85.6043 13.3686 -48.2083 GPRESSURE: 226400 -171.123 83.0194 43.505 -31.0151 -256.156 13.314 -175.762 18.8122 -37.9433 PRESSAVG: 226400 -28.0249 -62.7164 82.6714 11.6299 -96.2936 42.4367 60.4406 114.343 5.85253 GPRESSAVG: 226400 -26.2871 -65.602 86.9508 1.54984 -86.764 47.1607 50.3403 111.366 -5.2472 TIMING: 226400 CPU: 686.655, 0.00287145/step Wall: 686.655, 0.00287146/step, 0.218231 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 226400 736.4402 2038.6643 1973.2893 109.4725 -206116.2016 17691.6418 118.6309 0.0000 34251.7797 -149196.2827 299.1293 -183448.0625 -149099.0498 298.2666 -192.1885 -155.0741 557148.2694 -39.4886 -39.4328 PRESSURE: 226440 -132.693 -76.4217 262.725 -98.7187 -210.302 -2.59279 153.03 -58.2876 -114.664 GPRESSURE: 226440 -72.9501 -81.9904 219.452 -44.8734 -178.854 -13.8418 154.653 -17.3211 -92.9043 PRESSAVG: 226440 4.24135 11.3877 131.19 7.00012 68.6331 -9.28113 47.9506 -26.1343 12.2653 GPRESSAVG: 226440 6.50271 21.6679 132.484 -1.17584 66.8311 -8.15657 43.9695 -17.7852 11.1841 TIMING: 226440 CPU: 686.77, 0.0028715/step Wall: 686.77, 0.0028715/step, 0.218202 hours remaining, 207.257812 MB of memory in use. ENERGY: 226440 719.7299 2033.9204 1997.8601 99.3816 -205821.9047 17656.9909 121.1669 0.0000 34065.0792 -149127.7756 297.4988 -183192.8548 -149024.2666 298.3801 -152.5528 -114.9029 558477.9163 28.3799 28.1726 PRESSURE: 226480 -63.8017 86.5438 -170.78 46.9767 -200.48 89.7402 -223.931 30.3479 -184.583 GPRESSURE: 226480 -43.2371 190.718 -149.317 67.674 -160.518 19.4708 -136.409 71.3577 -145.664 PRESSAVG: 226480 -88.4972 117.432 223.559 82.8197 -38.9646 46.5867 134.457 -37.3935 -43.7654 GPRESSAVG: 226480 -87.8246 112.434 218.619 90.3476 -38.7169 46.1443 153.153 -44.732 -43.8623 TIMING: 226480 CPU: 686.887, 0.00290775/step Wall: 686.887, 0.00290775/step, 0.220925 hours remaining, 207.257812 MB of memory in use. ENERGY: 226480 708.7246 2112.0768 1963.9924 115.6379 -206000.7311 17692.7188 113.2114 0.0000 34165.4533 -149128.9159 298.3754 -183294.3692 -149022.4519 297.7364 -149.6217 -116.4731 558511.6015 -57.0758 -56.8013 PRESSURE: 226520 -270.974 3.73764 137.189 -67.5235 127.877 -149.157 167.153 -82.0546 -62.4323 GPRESSURE: 226520 -220.254 44.4665 47.7831 -91.2259 130.149 -58.7931 120.63 -136.117 -20.7745 PRESSAVG: 226520 -67.0092 -43.3065 -57.0326 -95.3384 122.098 39.1481 -64.9759 46.0324 -68.7415 GPRESSAVG: 226520 -69.2361 -43.0547 -54.8741 -98.4977 121.337 37.1846 -63.2549 45.965 -67.1128 TIMING: 226520 CPU: 687.002, 0.0028814/step Wall: 687.002, 0.0028814/step, 0.21889 hours remaining, 207.257812 MB of memory in use. ENERGY: 226520 701.4213 2093.3020 1972.4904 125.3932 -205837.2988 17634.7797 106.2776 0.0000 34022.8720 -149180.7626 297.1302 -183203.6346 -149089.3294 297.9325 -68.5100 -36.9599 557490.2052 -4.5509 -5.0039 PRESSURE: 226560 -103.218 132.186 -150.846 30.9466 44.392 -137.663 -141.403 -39.3173 -125.15 GPRESSURE: 226560 -77.6877 9.43895 -191.291 144.083 75.4065 -133.344 -121.129 12.168 -76.9426 PRESSAVG: 226560 -0.362476 163.962 -16.6875 74.3886 111.42 -37.5456 11.3038 53.588 -35.2503 GPRESSAVG: 226560 -3.75409 161.511 -13.7733 75.334 109.346 -33.7714 0.152344 52.1992 -29.1325 TIMING: 226560 CPU: 687.117, 0.0028754/step Wall: 687.117, 0.0028754/step, 0.218402 hours remaining, 207.257812 MB of memory in use. ENERGY: 226560 731.4987 2043.1939 1978.8874 126.7920 -206284.6982 17777.6023 116.8221 0.0000 34364.4424 -149145.4594 300.1132 -183509.9019 -149043.2140 299.2017 -61.3252 -26.4079 557222.8419 25.2689 25.4864 PRESSURE: 226600 113.511 87.7783 -20.0652 -66.1128 288.542 -14.4204 -22.8487 90.1065 -41.76 GPRESSURE: 226600 216.994 -27.1421 -45.3333 19.1303 256.301 -28.4073 7.53736 144.212 -27.8215 PRESSAVG: 226600 -90.1399 61.2002 -103.938 -67.4154 62.1809 -19.0663 -99.2022 94.5239 34.7813 GPRESSAVG: 226600 -92.2459 62.8147 -105.292 -67.3361 64.8422 -22.1638 -93.0776 99.0429 33.5052 TIMING: 226600 CPU: 687.232, 0.00288729/step Wall: 687.232, 0.00288729/step, 0.219274 hours remaining, 207.257812 MB of memory in use. ENERGY: 226600 755.5157 2089.5930 1964.9419 114.7016 -206811.5650 18214.8123 122.6181 0.0000 34296.0377 -149253.3447 299.5158 -183549.3824 -149156.4417 298.4338 120.0977 148.4911 556105.9112 2.2741 2.0338 PRESSURE: 226640 34.9356 262.635 -90.9373 202.095 264.99 -87.2368 -115.576 104.073 329.278 GPRESSURE: 226640 110.594 200.861 -109.791 215.359 301.748 -83.5938 -63.3914 170.858 313.965 PRESSAVG: 226640 53.5584 84.4584 -105.345 -28.4712 -4.47836 -23.5317 -110.806 120.641 86.2201 GPRESSAVG: 226640 59.9601 86.4054 -105.547 -29.286 -11.1701 -35.0291 -113.204 123.246 85.034 TIMING: 226640 CPU: 687.348, 0.00288474/step Wall: 687.348, 0.00288474/step, 0.219048 hours remaining, 207.257812 MB of memory in use. ENERGY: 226640 710.2310 2030.2823 1978.9295 104.3248 -206754.9716 18317.5253 115.5820 0.0000 34223.9656 -149274.1311 298.8864 -183498.0967 -149177.5786 299.5892 209.7347 242.1020 556617.9730 45.1000 44.6080 PRESSURE: 226680 187.798 -118.836 -40.675 -168.186 303.187 -193.866 -64.0906 -108.957 -98.5976 GPRESSURE: 226680 261.217 -181.088 -25.2065 -103.347 329.608 -191.899 -124.94 -82.4754 -108.554 PRESSAVG: 226680 133.164 75.4913 -81.2051 18.1961 110.112 -119.458 -114.037 40.475 -95.3361 GPRESSAVG: 226680 134.167 77.4083 -79.7709 16.693 122.375 -108.526 -120.283 31.5075 -109.067 TIMING: 226680 CPU: 687.463, 0.00288734/step Wall: 687.463, 0.00288734/step, 0.219213 hours remaining, 207.257812 MB of memory in use. ENERGY: 226680 703.7904 2093.9157 1990.6891 113.7732 -206486.7857 18007.1553 105.3502 0.0000 34172.8495 -149299.2622 298.4400 -183472.1117 -149198.7954 298.7681 130.7959 160.7574 556502.0346 49.3134 49.1585 PRESSURE: 226720 -320.095 54.123 36.6183 50.4868 21.5183 209.8 76.9125 146.561 62.3375 GPRESSURE: 226720 -302.008 65.941 -11.4463 -1.14754 75.8556 260.12 46.4814 124.642 101.886 PRESSAVG: 226720 1.2615 18.475 14.0385 -6.65741 103.214 32.3676 18.4692 37.1143 -70.4852 GPRESSAVG: 226720 -3.94684 10.0824 9.76883 -0.746431 97.0554 32.7152 21.7057 45.0613 -58.8735 TIMING: 226720 CPU: 687.58, 0.00291699/step Wall: 687.58, 0.00291699/step, 0.221432 hours remaining, 207.257812 MB of memory in use. ENERGY: 226720 718.7236 2047.5432 1990.2746 113.0846 -206193.4889 17777.6336 108.5816 0.0000 34137.1928 -149300.4549 298.1286 -183437.6478 -149204.4409 298.3957 -78.7462 -41.4221 556596.1502 11.3300 11.4117 PRESSURE: 226760 -179.629 -80.5755 -120.401 -27.9288 47.3127 264.148 -144.417 118.557 -316.022 GPRESSURE: 226760 -207.616 -52.6333 -206.413 -48.6016 105.381 260.535 -107.061 189.673 -234.302 PRESSAVG: 226760 -127.984 -23.5259 50.6374 6.0222 83.2489 245.195 70.9149 122.995 -108.052 GPRESSAVG: 226760 -125.47 -15.9423 47.8157 3.50089 79.7478 243.272 69.0219 120.139 -107.134 TIMING: 226760 CPU: 687.696, 0.00289297/step Wall: 687.696, 0.00289297/step, 0.219576 hours remaining, 207.257812 MB of memory in use. ENERGY: 226760 759.1631 2102.2796 1970.4655 121.7215 -206381.4330 17760.6717 111.9018 0.0000 34197.9896 -149357.2401 298.6595 -183555.2297 -149269.0640 299.2304 -149.4461 -112.1791 556034.7643 -50.9291 -50.9520 PRESSURE: 226800 104.284 -0.794755 141.748 49.8822 146.008 90.6061 77.6445 7.8035 -96.2052 GPRESSURE: 226800 139.87 41.826 84.4025 16.78 207.64 139.776 86.4645 31.3937 -87.7814 PRESSAVG: 226800 117.293 -75.1305 -63.2633 -10.5939 88.3173 193.541 -105.182 77.4832 -93.3368 GPRESSAVG: 226800 119.227 -76.8148 -67.2788 -11.4272 93.66 196.244 -91.1228 70.4731 -100.632 TIMING: 226800 CPU: 687.814, 0.00296011/step Wall: 687.814, 0.00296011/step, 0.224639 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 226800 702.4564 2117.3469 1961.9010 105.2542 -206690.0594 18016.7215 108.4113 0.0000 34338.8871 -149339.0811 299.8900 -183677.9682 -149246.5095 298.9451 51.3625 86.5764 556654.4769 37.4244 37.4182 PRESSURE: 226840 64.6442 89.7446 261.744 135.403 59.6855 -14.2193 230.557 -33.398 -134.743 GPRESSURE: 226840 63.2637 84.9405 280.274 143.35 164.981 -26.6499 221.597 -1.20165 -125.825 PRESSAVG: 226840 -83.892 -16.6456 203.887 26.1021 79.8861 61.1705 154.298 10.1665 -3.47371 GPRESSAVG: 226840 -86.018 -14.9472 209.112 30.897 80.7963 57.6705 143.249 19.6438 -1.84127 TIMING: 226840 CPU: 687.929, 0.00288272/step Wall: 687.929, 0.00288271/step, 0.218734 hours remaining, 207.257812 MB of memory in use. ENERGY: 226840 747.0339 2045.5979 1978.3415 102.1651 -206452.3350 17936.3627 106.9310 0.0000 34177.8355 -149358.0673 298.4835 -183535.9028 -149260.4052 298.4393 -3.4710 34.1401 556167.7066 -2.4932 -2.3543 PRESSURE: 226880 28.9142 -147.028 79.9019 -83.8272 110.141 49.5119 64.5143 85.0583 89.015 GPRESSURE: 226880 81.0157 -54.8843 76.8415 -113.089 88.5813 20.4631 86.6739 65.9842 157.011 PRESSAVG: 226880 47.3924 -34.4295 128.384 22.8582 -55.2086 27.3265 97.9698 52.8503 75.1502 GPRESSAVG: 226880 44.1646 -43.8424 122.674 19.0014 -55.9197 37.8286 107.656 36.1859 79.0448 TIMING: 226880 CPU: 688.046, 0.00292479/step Wall: 688.046, 0.00292479/step, 0.221894 hours remaining, 207.257812 MB of memory in use. ENERGY: 226880 728.7114 2083.6140 1969.3817 126.5019 -206501.5373 17979.4400 112.1919 0.0000 34197.5663 -149304.1300 298.6559 -183501.6964 -149202.9641 298.6727 76.0234 108.8694 556165.2040 22.4447 22.4299 PRESSURE: 226920 -136.822 -58.9616 -123.662 -33.3136 28.9794 57.5296 -165.51 30.0618 -325.772 GPRESSURE: 226920 -95.5154 -10.6783 -104.561 -43.6925 51.1172 16.4972 -178.076 71.4784 -284.773 PRESSAVG: 226920 74.7374 -43.3206 46.9756 1.3431 -45.2793 -72.0459 13.8891 -67.7585 -76.557 GPRESSAVG: 226920 76.9905 -38.7272 64.7101 -0.315138 -46.1795 -75.5786 0.768077 -51.7387 -77.1245 TIMING: 226920 CPU: 688.164, 0.00294364/step Wall: 688.164, 0.00294364/step, 0.223291 hours remaining, 207.257812 MB of memory in use. ENERGY: 226920 741.0010 2065.4584 2001.8010 107.4525 -205884.0447 17480.4772 113.0782 0.0000 34004.2740 -149370.5024 296.9678 -183374.7764 -149276.3423 298.2599 -144.5382 -109.7237 557194.8234 -15.6996 -15.4379 PRESSURE: 226960 -320.345 254.269 119.585 238.797 -319.637 89.3228 149.205 13.3401 53.162 GPRESSURE: 226960 -270.848 245.187 147.966 219.378 -365.643 92.3722 118.159 -86.9356 151.968 PRESSAVG: 226960 -155.107 25.8465 32.8342 26.6367 66.4004 73.8732 32.5447 14.7916 -101.289 GPRESSAVG: 226960 -157.058 28.55 24.7575 25.6865 66.8559 70.2999 33.4986 19.6095 -100.966 TIMING: 226960 CPU: 688.28, 0.00291021/step Wall: 688.28, 0.0029102/step, 0.220723 hours remaining, 207.257812 MB of memory in use. ENERGY: 226960 724.1216 2084.7220 1983.6356 113.3456 -205999.1930 17646.6302 113.3521 0.0000 33925.2240 -149408.1619 296.2774 -183333.3859 -149312.8334 297.5752 -195.6066 -161.5078 557239.4677 -63.3320 -63.7228 PRESSURE: 227000 97.2825 18.5885 -73.2592 10.135 -115.214 -86.6971 50.2666 -149.388 14.0641 GPRESSURE: 227000 68.7115 -4.62787 -21.5981 65.9247 -75.9798 10.0855 36.4829 -101.317 97.0518 PRESSAVG: 227000 1.98525 193.667 23.7043 177.205 -142.195 -67.3586 109.237 -130.112 107.363 GPRESSAVG: 227000 5.58739 188.755 7.46461 184.732 -144.306 -71.5347 119.399 -130.356 105.526 TIMING: 227000 CPU: 688.399, 0.00296292/step Wall: 688.399, 0.00296292/step, 0.224688 hours remaining, 207.257812 MB of memory in use. ENERGY: 227000 744.0258 2100.3720 1964.9410 113.2741 -206738.5557 17855.9318 114.7996 0.0000 34418.1312 -149427.0802 300.5821 -183845.2114 -149330.8475 299.0233 -1.2891 29.9278 555517.7855 -10.9489 -11.0643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 227000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 227000 WRITING COORDINATES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 227000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 227040 -199.211 49.5328 -1.88703 25.1281 190.65 -137.148 54.0364 -153.035 276.854 GPRESSURE: 227040 -173.096 72.321 67.5796 -15.7749 228.556 -183.569 66.7734 -158.301 311.962 PRESSAVG: 227040 -95.125 -35.063 -58.9136 -50.0382 55.3122 -37.8208 35.8123 -85.8212 85.3071 GPRESSAVG: 227040 -100.638 -29.4042 -42.9157 -59.5181 56.0595 -29.0173 22.5154 -104.445 88.1859 TIMING: 227040 CPU: 688.555, 0.00391144/step Wall: 688.555, 0.00391144/step, 0.296574 hours remaining, 207.257812 MB of memory in use. ENERGY: 227040 753.0502 2046.1780 1956.9467 109.7340 -206526.0136 17910.3230 112.6066 0.0000 34317.5062 -149319.6688 299.7033 -183637.1750 -149227.1966 298.9119 89.4308 122.4744 555775.3090 15.1648 14.5356 PRESSURE: 227080 150.752 -282.372 -66.2628 -276.919 56.9052 -6.98968 -99.6291 72.4938 220.714 GPRESSURE: 227080 189.859 -179.592 12.4679 -238.519 94.6129 43.5968 -92.2411 87.2065 232.873 PRESSAVG: 227080 -112.649 -2.05694 -42.1417 -10.0599 24.7804 -84.4205 -34.7448 -62.5899 41.7542 GPRESSAVG: 227080 -106.396 -1.906 -47.1966 -6.65424 24.9577 -100.219 -8.47711 -42.129 36.3212 TIMING: 227080 CPU: 688.671, 0.0028962/step Wall: 688.671, 0.0028962/step, 0.219564 hours remaining, 207.257812 MB of memory in use. ENERGY: 227080 730.5274 2048.7479 1971.2179 110.9504 -206372.5791 18094.0942 117.7045 0.0000 34036.3950 -149262.9418 297.2483 -183299.3368 -149172.8890 298.8096 142.7905 172.4481 555822.9331 -15.3716 -15.0391 PRESSURE: 227120 257.361 -61.9697 139.012 -47.6435 223.148 24.9336 116.852 91.506 56.3501 GPRESSURE: 227120 292.379 -36.9722 130.877 -47.2791 294.34 -5.33102 74.9477 51.9171 56.3376 PRESSAVG: 227120 69.2001 -135.085 30.472 -115.596 57.8417 -8.95556 -7.15081 83.9767 -5.60709 GPRESSAVG: 227120 61.9472 -136.92 27.6043 -104.041 62.7482 -8.94067 -31.3071 79.1977 -3.18943 TIMING: 227120 CPU: 688.787, 0.00289608/step Wall: 688.787, 0.00289608/step, 0.219523 hours remaining, 207.257812 MB of memory in use. ENERGY: 227120 720.2912 1995.4456 1991.2832 116.0720 -206305.4344 17934.4211 124.1809 0.0000 34114.0473 -149309.6930 297.9265 -183423.7404 -149204.1791 297.5521 178.9529 214.3522 556125.3867 40.4782 40.5020 PRESSURE: 227160 44.4771 6.32965 -212.084 -3.82057 -112.818 -85.967 -160.633 41.7038 -39.8266 GPRESSURE: 227160 117.631 -22.0137 -307.535 -6.11209 -94.057 -126.529 -82.6367 123.931 -33.0705 PRESSAVG: 227160 116.641 -63.4568 -10.929 -68.0468 -26.7932 -28.0945 12.4436 65.9643 -18.999 GPRESSAVG: 227160 116.316 -70.8658 -14.3116 -73.7863 -26.4474 -26.4969 20.929 70.3747 -19.5555 TIMING: 227160 CPU: 688.903, 0.00290412/step Wall: 688.903, 0.00290412/step, 0.2201 hours remaining, 207.257812 MB of memory in use. ENERGY: 227160 739.4806 2043.5294 1978.3521 117.0015 -206602.9582 17975.6516 110.2764 0.0000 34301.1663 -149337.5002 299.5606 -183638.6666 -149239.5062 299.6160 -36.0559 -3.1654 556680.7204 23.6163 23.4377 PRESSURE: 227200 -266.413 61.0174 -29.6712 32.8445 -37.0032 -90.7785 -18.6068 30.8655 -328.279 GPRESSURE: 227200 -212.056 117.878 -61.2267 1.80651 18.1954 -32.7795 -40.8697 -16.5991 -331.548 PRESSAVG: 227200 1.81906 -2.52962 -127.401 -17.9859 81.8171 -26.43 -96.0717 102.651 17.9792 GPRESSAVG: 227200 6.12264 8.12295 -117.62 -25.7586 78.3249 -14.1983 -101.503 87.6004 16.9773 TIMING: 227200 CPU: 689.02, 0.00290781/step Wall: 689.02, 0.00290781/step, 0.220347 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 227200 746.9185 2051.3209 1924.8626 103.2490 -206353.6055 17801.8854 111.9507 0.0000 34234.7277 -149378.6908 298.9804 -183613.4185 -149281.5699 299.2678 -210.5650 -175.1365 558079.4204 33.8718 33.8083 PRESSURE: 227240 52.464 81.7653 118.611 30.6859 137.471 23.2957 68.6928 13.4488 85.9659 GPRESSURE: 227240 66.3378 72.6244 111.069 -10.832 130.951 -19.0638 83.8838 50.0552 179.426 PRESSAVG: 227240 -12.2727 111.181 84.251 66.4288 43.3019 6.0797 37.1818 61.4185 -81.9584 GPRESSAVG: 227240 -16.315 103.054 79.308 67.5046 46.2354 5.66685 32.0759 75.0305 -81.0378 TIMING: 227240 CPU: 689.136, 0.00290455/step Wall: 689.136, 0.00290455/step, 0.220068 hours remaining, 207.257812 MB of memory in use. ENERGY: 227240 686.9295 2045.1461 1941.4682 117.8583 -206493.1033 17906.1253 108.9069 0.0000 34299.8971 -149386.7718 299.5495 -183686.6690 -149289.5385 298.8955 91.9670 125.5717 557161.3942 -16.9764 -17.0391 PRESSURE: 227280 94.1403 63.9434 12.3709 42.329 -271.231 89.4366 33.9845 24.6593 200.936 GPRESSURE: 227280 92.8009 76.9081 25.4939 99.3616 -200.923 51.4302 126.501 74.9489 242.171 PRESSAVG: 227280 90.15 130.438 70.621 84.8628 -68.4593 9.41615 66.8353 -17.128 -4.18252 GPRESSAVG: 227280 90.7182 132.575 71.9148 91.6195 -71.8128 12.8166 74.5596 -30.301 -1.63294 TIMING: 227280 CPU: 689.253, 0.00293838/step Wall: 689.253, 0.00293838/step, 0.222599 hours remaining, 207.257812 MB of memory in use. ENERGY: 227280 728.4183 2073.0477 1984.8505 118.4371 -206468.6605 17739.5940 108.3102 0.0000 34304.1715 -149411.8312 299.5869 -183716.0026 -149315.1107 298.9659 7.9486 44.6831 556803.2874 5.8361 5.7575 PRESSURE: 227320 -30.8966 -99.9905 -13.6058 -56.2398 105.068 22.6129 -23.789 46.4114 -71.4918 GPRESSURE: 227320 2.7552 -124.153 -80.2592 -47.585 146.973 42.6232 54.0191 36.6145 -45.4451 PRESSAVG: 227320 88.8631 9.07413 38.8617 29.8137 32.5371 27.2859 53.8514 5.00298 1.18594 GPRESSAVG: 227320 91.5138 1.46805 37.5241 35.9976 26.5296 16.5773 58.5805 24.2524 5.38619 TIMING: 227320 CPU: 689.371, 0.0029298/step Wall: 689.371, 0.0029298/step, 0.221916 hours remaining, 207.257812 MB of memory in use. ENERGY: 227320 712.4706 2051.4815 1972.8188 110.0444 -206217.9666 17895.5865 110.5449 0.0000 34024.7736 -149340.2463 297.1468 -183365.0200 -149245.6437 298.2460 0.8932 34.7610 558017.1601 40.8620 41.1432 PRESSURE: 227360 177.259 -203.693 72.1373 -93.5205 -98.9629 66.1024 18.5761 134.762 29.8073 GPRESSURE: 227360 224.915 -168.699 127.431 -26.8091 -22.3355 131.931 -8.09561 87.6021 15.3618 PRESSAVG: 227360 104.058 -132.9 0.0640596 -58.9948 -15.0878 -10.6729 -31.5886 37.5859 -112.588 GPRESSAVG: 227360 105.64 -118.185 0.274571 -64.0168 -8.55867 -4.57298 -33.6062 23.1607 -120.84 TIMING: 227360 CPU: 689.488, 0.00294506/step Wall: 689.488, 0.00294506/step, 0.223039 hours remaining, 207.257812 MB of memory in use. ENERGY: 227360 741.8305 2055.5686 1968.7684 122.5194 -206555.0216 18101.5579 119.8296 0.0000 34153.9579 -149290.9893 298.2750 -183444.9472 -149193.6314 297.8936 36.0344 72.6470 557767.9757 -7.8726 -7.9198 PRESSURE: 227400 -113.968 -18.9916 316.75 81.4209 182.408 -205.757 292.208 -92.0331 -8.25015 GPRESSURE: 227400 -49.8388 -42.7091 245.777 138.385 221.059 -246.397 320.086 -76.5181 -6.46292 PRESSAVG: 227400 31.1438 -102.449 141.5 3.54972 14.9825 -52.8317 99.787 42.1341 -14.185 GPRESSAVG: 227400 30.1806 -101.593 152.448 -1.41793 13.3639 -68.6812 96.9284 54.1374 -10.3996 TIMING: 227400 CPU: 689.606, 0.00293285/step Wall: 689.606, 0.00293285/step, 0.222082 hours remaining, 207.257812 MB of memory in use. ENERGY: 227400 694.8465 2091.0783 2003.2423 111.9615 -206526.9723 17885.2437 117.6948 0.0000 34361.0768 -149261.8284 300.0838 -183622.9052 -149158.5052 298.8188 20.0632 54.9192 557426.9023 10.6471 11.0483 PRESSURE: 227440 -36.9035 -78.6671 -36.1032 -12.0761 -160.351 -63.2779 18.0568 20.1349 32.2576 GPRESSURE: 227440 28.0372 -121.166 -30.6154 -5.2027 -149.526 8.07937 -0.108791 -53.4363 50.1362 PRESSAVG: 227440 -20.0609 -105.416 18.765 -16.5919 10.0668 42.0953 36.7475 152.099 -49.5678 GPRESSAVG: 227440 -16.0533 -109.782 15.8723 -21.2196 4.40872 51.0706 38.3567 142.14 -47.4885 TIMING: 227440 CPU: 689.722, 0.00291032/step Wall: 689.722, 0.00291032/step, 0.220344 hours remaining, 207.257812 MB of memory in use. ENERGY: 227440 704.1236 2127.6535 1998.1524 114.1098 -206395.7891 17817.4167 113.6248 0.0000 34310.5271 -149210.1812 299.6424 -183520.7083 -149111.5684 299.2635 -54.9990 -23.7844 557261.5340 -19.8540 -19.7110 PRESSURE: 227480 -75.9157 -63.3991 92.2803 -43.65 -28.7732 19.2736 132.821 36.4125 -115.714 GPRESSURE: 227480 -41.9522 -105.514 27.7242 -12.6218 -8.54215 28.0723 163.205 64.7798 -59.4975 PRESSAVG: 227480 49.081 23.3127 78.5759 64.3078 -136.664 -54.3239 132.143 -16.7149 5.94857 GPRESSAVG: 227480 49.0582 14.8716 77.6709 68.0257 -134.344 -50.2966 129.467 -11.8915 3.49278 TIMING: 227480 CPU: 689.838, 0.00289408/step Wall: 689.838, 0.00289408/step, 0.219082 hours remaining, 207.343750 MB of memory in use. ENERGY: 227480 746.4107 2078.6178 2001.1386 124.1218 -206265.0513 17765.0875 118.4753 0.0000 34253.0809 -149178.1188 299.1407 -183431.1997 -149083.3466 299.3666 -73.4675 -36.6639 556488.5436 -27.2114 -27.2644 PRESSURE: 227520 145.464 127.249 98.3823 146.666 298.119 -38.9235 115.175 -29.1293 164.354 GPRESSURE: 227520 161.535 171.61 -22.1376 54.5053 359.564 3.2904 185.174 -18.3037 197.021 PRESSAVG: 227520 -139.198 48.3379 71.4066 61.2955 127.069 87.7953 110.252 116.193 63.1299 GPRESSAVG: 227520 -135.851 47.7316 64.2859 68.3832 125.486 86.5468 110.174 109.776 60.6345 TIMING: 227520 CPU: 689.955, 0.00292087/step Wall: 689.955, 0.00292087/step, 0.221077 hours remaining, 207.343750 MB of memory in use. ENERGY: 227520 763.6474 2052.4554 1992.5898 110.7919 -206349.7627 18082.9567 113.6265 0.0000 34160.8911 -149072.8040 298.3356 -183233.6951 -148977.8075 299.1023 202.6455 239.3732 555774.6972 17.0003 16.7565 PRESSURE: 227560 -39.2007 -173.499 29.5739 -121.883 -208.27 -6.26154 18.9873 21.0733 -353.078 GPRESSURE: 227560 -31.9353 -200.451 48.3839 -69.5437 -135.388 11.2471 74.5703 41.1964 -317.237 PRESSAVG: 227560 -19.3493 -85.775 -16.4689 -53.819 -3.89403 63.9848 -26.5224 75.3536 -118.06 GPRESSAVG: 227560 -26.0753 -74.0192 -15.982 -56.3458 2.92985 51.2327 -28.2168 83.9944 -117.513 TIMING: 227560 CPU: 690.072, 0.00292535/step Wall: 690.072, 0.00292535/step, 0.221384 hours remaining, 207.343750 MB of memory in use. ENERGY: 227560 766.3231 2002.7035 1975.0014 111.1760 -206048.6637 17613.0349 102.7954 0.0000 34426.9798 -149050.6495 300.6594 -183477.6293 -148947.6606 298.8120 -200.1829 -161.5201 556367.6011 -47.1012 -46.8861 PRESSURE: 227600 -104.446 -53.7963 -141.157 1.42869 -51.6968 -344.525 -137.549 -280.557 -25.9992 GPRESSURE: 227600 -40.5524 -162.16 -211.05 12.9467 -28.6433 -291.081 44.1858 -290.122 0.222922 PRESSAVG: 227600 -65.9866 -65.2539 30.7303 -3.58955 82.0177 -205.511 48.5472 -167.5 -34.4982 GPRESSAVG: 227600 -64.8975 -66.51 27.6588 -7.57106 80.4128 -199.311 48.5201 -167.954 -33.9323 TIMING: 227600 CPU: 690.188, 0.00292036/step Wall: 690.188, 0.00292037/step, 0.220974 hours remaining, 207.343750 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: 227600 714.9749 2020.8997 1990.0232 111.3262 -205925.5845 17634.0820 118.4594 0.0000 34238.9578 -149096.8614 299.0173 -183335.8191 -149000.0121 299.0073 -60.7140 -22.9909 555561.8487 -6.1557 -6.1390 PRESSURE: 227640 24.2417 -226.995 -40.9659 -154.474 151.868 83.2254 -43.0918 135.697 31.0749 GPRESSURE: 227640 75.2229 -272.524 -89.0396 -138.486 197.723 -26.5507 9.3721 98.1606 44.1192 PRESSAVG: 227640 -92.0325 -146.532 -62.7905 -83.6413 143.25 -142.465 -80.6614 -80.6534 -39.7548 GPRESSAVG: 227640 -94.5529 -156.85 -54.9015 -88.5653 140.314 -151.78 -81.3819 -80.9067 -34.8937 TIMING: 227640 CPU: 690.304, 0.00287948/step Wall: 690.304, 0.00287948/step, 0.217848 hours remaining, 207.343750 MB of memory in use. ENERGY: 227640 720.0452 2072.9846 2019.9411 121.2422 -206060.9305 17721.1747 120.0441 0.0000 34197.1613 -149088.3373 298.6523 -183285.4986 -148988.4431 298.4538 69.0614 105.6884 555129.4114 3.8208 3.6226 PRESSURE: 227680 4.49906 -12.4478 -51.5948 19.7957 139.998 -210.193 -79.8765 -146.085 203.864 GPRESSURE: 227680 37.8334 -16.4501 -2.64248 77.3498 155.581 -63.3615 -57.6146 -213.491 245.54 PRESSAVG: 227680 16.2581 -115.08 7.167 -68.124 77.4217 -54.5357 8.19743 7.74947 -80.4404 GPRESSAVG: 227680 14.0935 -106.866 -0.716237 -65.1416 77.3408 -36.3963 15.5779 7.99728 -79.4287 TIMING: 227680 CPU: 690.42, 0.0029178/step Wall: 690.42, 0.0029178/step, 0.220715 hours remaining, 207.343750 MB of memory in use. ENERGY: 227680 739.2074 2098.8545 1979.7732 98.8889 -206548.9609 18055.2355 111.1642 0.0000 34347.1505 -149118.6867 299.9622 -183465.8372 -149019.8080 299.7060 116.1202 146.3181 554919.5159 4.4131 4.0019 PRESSURE: 227720 11.808 23.6127 193.986 43.3253 114.331 -11.237 75.0296 -46.7207 8.21614 GPRESSURE: 227720 53.0005 7.01453 133.686 64.3103 130.777 -2.46691 23.0104 -127.105 54.1264 PRESSAVG: 227720 -16.5273 -42.2159 23.1027 -15.2246 62.7771 -78.1201 -46.2335 -55.3116 18.1013 GPRESSAVG: 227720 -10.6553 -44.3075 37.6779 -15.1747 60.3836 -76.6341 -57.6297 -73.7202 14.1174 TIMING: 227720 CPU: 690.536, 0.00288095/step Wall: 690.536, 0.00288095/step, 0.217896 hours remaining, 207.343750 MB of memory in use. ENERGY: 227720 715.9675 2059.8451 1985.5897 112.6489 -206202.3784 17859.8356 109.2708 0.0000 34353.0749 -149006.1459 300.0139 -183359.2208 -148904.6600 299.3660 44.7849 79.3011 555870.1537 21.4504 21.2819 PRESSURE: 227760 132.728 -39.261 3.42837 -35.2087 264.715 -86.9034 -119.206 -141.991 105.594 GPRESSURE: 227760 199.035 -3.97226 72.2574 2.97502 284.785 -60.4062 -179.928 -64.1502 113.266 PRESSAVG: 227760 12.954 -27.386 44.0752 -14.5342 110.237 -9.90723 -84.6664 -80.0562 -51.1415 GPRESSAVG: 227760 9.95426 -26.6798 38.8004 -8.72513 115.751 -24.0361 -80.3083 -57.8087 -52.71 TIMING: 227760 CPU: 690.652, 0.00289788/step Wall: 690.652, 0.00289788/step, 0.219144 hours remaining, 207.343750 MB of memory in use. ENERGY: 227760 772.7963 2053.6560 1993.8022 127.0798 -206570.8313 18187.6141 118.0133 0.0000 34344.0090 -148973.8606 299.9348 -183317.8697 -148881.0745 299.8352 167.6791 199.0286 555603.1968 24.0165 24.3316 PRESSURE: 227800 118.749 -102.925 58.9839 -86.8233 314.502 -0.568105 -19.3393 -96.8914 194.725 GPRESSURE: 227800 247.302 -71.5673 -4.61001 -45.3494 260.37 -55.7044 -7.77879 -96.0801 235.156 PRESSAVG: 227800 40.0006 78.7411 78.9451 84.5849 228.063 -25.2384 -28.6744 -104.895 -125.924 GPRESSAVG: 227800 45.0353 85.6536 72.1108 76.5803 223.273 -17.7199 -18.683 -108.823 -126.181 TIMING: 227800 CPU: 690.767, 0.00288242/step Wall: 690.767, 0.00288242/step, 0.217943 hours remaining, 207.394531 MB of memory in use. ENERGY: 227800 738.3873 2014.0148 2015.4914 118.6993 -206566.0023 18280.6362 125.1725 0.0000 34259.3180 -149014.2830 299.1951 -183273.6009 -148912.0884 299.3910 209.3255 247.6094 556131.2831 47.3799 47.3760 PRESSURE: 227840 67.7054 -43.0441 -140.091 -38.206 -178.762 118.608 -114.537 37.4368 -236.952 GPRESSURE: 227840 119.682 -55.0162 -139.471 -6.90566 -141.827 133.825 -5.55711 49.0456 -215.759 PRESSAVG: 227840 52.5369 0.620885 84.0197 23.1021 -5.91688 -40.3837 66.7883 -122.745 -12.4348 GPRESSAVG: 227840 48.2564 -6.22547 85.7583 28.4173 -4.02007 -47.9825 65.0682 -123.615 -9.52718 TIMING: 227840 CPU: 690.883, 0.00290996/step Wall: 690.883, 0.00290996/step, 0.219993 hours remaining, 207.394531 MB of memory in use. ENERGY: 227840 722.5330 2040.3256 1972.0766 120.2146 -205835.6576 17701.0140 121.0602 0.0000 34060.7165 -149097.7171 297.4607 -183158.4336 -149004.9991 299.1441 -116.0029 -79.3015 557215.9197 11.3951 11.5697 PRESSURE: 227880 -115.898 21.5686 -206.905 -24.4718 -97.0325 -179.699 -72.4574 -280.922 -115.224 GPRESSURE: 227880 -76.6096 78.6078 -168.814 -27.4319 -62.457 -205.989 -93.9667 -187.492 -77.252 PRESSAVG: 227880 -76.1184 47.6521 -83.0117 17.7282 119.424 52.6913 -8.7839 -36.9133 -162.011 GPRESSAVG: 227880 -75.4479 50.5081 -60.9297 17.5212 122.369 62.2484 -28.5992 -33.9978 -165.429 TIMING: 227880 CPU: 691, 0.00291552/step Wall: 691, 0.00291552/step, 0.220381 hours remaining, 207.394531 MB of memory in use. ENERGY: 227880 735.5766 2059.0434 1999.5021 116.8292 -206042.0632 17712.8442 121.6717 0.0000 34168.5477 -149128.0483 298.4024 -183296.5961 -149035.3545 299.1653 -109.3848 -72.1062 556266.2125 -39.5685 -39.5027 PRESSURE: 227920 -241.556 127.517 32.7375 104.643 -433.877 170.351 171.663 53.6945 -221.941 GPRESSURE: 227920 -256.701 115.826 79.3129 59.2609 -419.023 142.597 155.853 67.7162 -111.383 PRESSAVG: 227920 -14.7294 121.188 -129.748 100.392 -19.0708 171.163 26.2201 52.2611 78.3054 GPRESSAVG: 227920 -16.6322 119.464 -155.745 95.6344 -19.6443 167.85 43.2851 45.0862 82.1094 TIMING: 227920 CPU: 691.116, 0.00290225/step Wall: 691.116, 0.00290226/step, 0.219346 hours remaining, 207.394531 MB of memory in use. ENERGY: 227920 717.4028 2048.8819 2021.0070 125.1373 -205734.1566 17260.9466 113.0056 0.0000 34305.1512 -149142.6242 299.5954 -183447.7754 -149044.8727 298.7204 -299.1245 -262.3689 556302.9028 14.8351 15.2776 PRESSURE: 227960 67.9235 27.2195 -118.951 -17.5565 -206.414 103.686 -14.058 78.9102 -26.3712 GPRESSURE: 227960 101.311 43.2418 -59.999 1.0422 -159.436 129.84 -59.6846 83.4495 -3.97695 PRESSAVG: 227960 67.6671 115.199 -87.8132 66.5915 -157.126 75.2807 20.889 2.80519 37.827 GPRESSAVG: 227960 70.7951 125.971 -83.3508 67.6501 -157.336 75.1163 14.1517 -2.44144 35.6114 TIMING: 227960 CPU: 691.232, 0.00291339/step Wall: 691.232, 0.00291339/step, 0.220155 hours remaining, 207.394531 MB of memory in use. ENERGY: 227960 707.6375 2033.3874 1999.1216 115.0347 -206139.8033 17754.1615 119.9414 0.0000 34310.9196 -149099.5996 299.6458 -183410.5192 -149008.7595 299.0997 -54.9538 -20.7008 556456.9314 -17.2105 -16.9765 PRESSURE: 228000 -205.339 124.744 -200.433 56.2678 -242.306 -77.4928 -103.875 19.153 -55.991 GPRESSURE: 228000 -211.727 136.866 -197.011 -19.2831 -162.035 -49.297 -119.808 55.3758 -38.4651 PRESSAVG: 228000 81.9332 -1.18388 -206.369 -43.4821 -188.819 -37.3318 -99.2004 -0.349029 31.769 GPRESSAVG: 228000 79.6996 -3.54036 -202.382 -41.2148 -188.416 -31.6173 -97.7175 2.62679 32.7892 TIMING: 228000 CPU: 691.349, 0.00292017/step Wall: 691.349, 0.00292017/step, 0.220635 hours remaining, 207.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 228000 756.6200 1995.1750 2001.9469 123.4828 -205819.1359 17486.7478 132.7613 0.0000 34174.7551 -149147.6470 298.4566 -183322.4021 -149061.7044 299.6366 -167.8788 -137.4091 556660.4047 -25.0391 -25.3091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 228000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 228000 WRITING COORDINATES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 228000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 228040 -42.5407 -39.8895 30.0784 -103.659 -163.578 -109.878 152.187 60.7617 -239.07 GPRESSURE: 228040 -5.27116 -50.3139 -7.35484 -50.3291 -147.762 13.5373 138.208 -24.1004 -200.462 PRESSAVG: 228040 -85.8727 57.157 -72.2487 -23.2892 29.7616 -106.85 36.398 35.7125 30.2216 GPRESSAVG: 228040 -81.7636 48.4754 -80.971 -23.6412 27.828 -113.955 46.2662 42.6394 28.8287 TIMING: 228040 CPU: 691.485, 0.00339237/step Wall: 691.485, 0.00339237/step, 0.256274 hours remaining, 207.394531 MB of memory in use. ENERGY: 228040 706.0084 2004.7958 1990.5664 106.4701 -205815.3801 17527.4481 114.6915 0.0000 34200.8367 -149164.5631 298.6844 -183365.3998 -149061.6220 299.4908 -148.3962 -117.8314 557288.4126 -8.6298 -8.3690 PRESSURE: 228080 -392.991 12.4975 -151.748 -74.3274 -139.917 -136.335 -34.8398 -37.8835 -227.955 GPRESSURE: 228080 -305.524 11.4449 -197.364 -94.27 -122.704 -134.138 -25.0174 -22.9813 -234.549 PRESSAVG: 228080 -69.3472 0.433749 -159.895 -78.346 -31.2616 -229.897 -49.7665 -98.7814 33.287 GPRESSAVG: 228080 -67.2844 6.68354 -148.064 -78.8551 -33.658 -224.74 -58.1438 -101.129 33.6518 TIMING: 228080 CPU: 691.601, 0.00289726/step Wall: 691.601, 0.00289727/step, 0.218841 hours remaining, 207.394531 MB of memory in use. ENERGY: 228080 724.2389 2066.8213 2001.9082 123.5019 -205735.3390 17426.4015 119.7899 0.0000 34244.6942 -149027.9831 299.0674 -183272.6773 -148930.9214 298.7634 -253.6207 -220.9259 556980.2692 -22.4406 -22.4302 PRESSURE: 228120 -130.595 -95.8894 -68.1935 -169.207 -153.317 -211.615 11.884 -130.523 -64.7993 GPRESSURE: 228120 -125.069 -102.566 -139.802 -165.011 -86.4359 -176.377 -25.4147 -167.126 -45.4076 PRESSAVG: 228120 -204.771 -85.6969 9.31247 -164.043 132.798 -70.7742 117.065 23.5463 -20.6547 GPRESSAVG: 228120 -208.487 -98.5012 9.97994 -164.812 138.014 -90.2341 118.46 30.5231 -21.0829 TIMING: 228120 CPU: 691.716, 0.00287317/step Wall: 691.716, 0.00287317/step, 0.216988 hours remaining, 207.394531 MB of memory in use. ENERGY: 228120 711.8627 2044.8575 1994.0738 114.5057 -206044.7228 17696.1136 117.8295 0.0000 34307.3221 -149058.1579 299.6144 -183365.4800 -148960.6907 299.2742 -116.2370 -85.6376 557125.8480 -30.8758 -30.5186 PRESSURE: 228160 80.8003 108.758 -30.4593 53.2706 -47.4929 -59.4823 27.5817 -149.562 -56.8657 GPRESSURE: 228160 142.993 -27.406 -25.8052 98.8055 -73.54 -86.6075 35.1524 -175.558 2.50273 PRESSAVG: 228160 -89.6225 82.8354 -32.855 12.6087 -5.80963 -108.347 30.261 -118.46 115.236 GPRESSAVG: 228160 -93.7205 93.6959 -39.3036 13.6528 -6.83919 -88.7066 19.5888 -124.696 119.792 TIMING: 228160 CPU: 691.831, 0.00288632/step Wall: 691.831, 0.00288632/step, 0.21795 hours remaining, 207.394531 MB of memory in use. ENERGY: 228160 743.1102 2058.9407 1985.0222 111.7240 -206523.7375 17948.5050 117.6858 0.0000 34470.4662 -149088.2834 301.0392 -183558.7496 -148998.0043 299.7600 -7.8528 23.9854 556283.4082 6.6011 6.4107 PRESSURE: 228200 -49.7902 -80.3494 77.037 -74.3138 -30.1506 -135.971 17.1068 -311.825 -191.976 GPRESSURE: 228200 -2.56601 -11.5407 72.9469 -83.0888 -11.7789 -154.873 1.85459 -318.31 -165.262 PRESSAVG: 228200 3.91198 -30.2804 -43.7676 -58.2404 23.6071 -119.439 -48.4523 -259.566 109.058 GPRESSAVG: 228200 9.10108 -34.5795 -40.6587 -59.9596 22.4575 -119.508 -33.0637 -263.607 103.798 TIMING: 228200 CPU: 691.947, 0.0029014/step Wall: 691.947, 0.0029014/step, 0.219055 hours remaining, 207.394531 MB of memory in use. ENERGY: 228200 755.5221 2044.9694 1995.3226 108.4623 -206256.5564 17792.0449 121.7911 0.0000 34330.4422 -149108.0018 299.8163 -183438.4439 -149012.8768 299.6481 -90.6388 -59.8688 556620.9175 45.5256 45.1187 PRESSURE: 228240 194.108 -73.5721 74.5874 13.9944 36.1521 208.351 64.1223 42.3305 355.047 GPRESSURE: 228240 244.14 -10.65 60.6107 -138.194 41.4648 242.401 22.9091 44.9564 398.873 PRESSAVG: 228240 -25.6888 -77.6968 72.2405 -22.0656 3.68398 68.2661 30.5675 -105.303 -7.86139 GPRESSAVG: 228240 -25.0332 -65.1085 70.8424 -20.1248 1.48951 70.9984 29.1452 -101.984 -6.5032 TIMING: 228240 CPU: 692.063, 0.0028968/step Wall: 692.063, 0.0028968/step, 0.218676 hours remaining, 207.394531 MB of memory in use. ENERGY: 228240 701.4018 2065.1379 1994.8680 113.0330 -206276.7853 18147.4536 112.7164 0.0000 34033.5486 -149108.6260 297.2234 -183142.1746 -149010.0314 299.0978 195.1022 228.1592 556622.0051 -9.9554 -10.0156 PRESSURE: 228280 -141.987 -17.716 26.3204 51.3608 -103.086 4.57161 163.92 -78.9563 -165.559 GPRESSURE: 228280 -105.922 -2.9627 80.1661 49.0849 -117.929 51.1465 143.391 -43.8592 -83.584 PRESSAVG: 228280 77.8059 -73.2813 89.4479 16.0855 -47.687 77.6264 150.933 -40.3679 9.37075 GPRESSAVG: 228280 74.9818 -87.5502 99.1772 28.8566 -48.2958 72.2111 145.354 -44.6287 14.9177 TIMING: 228280 CPU: 692.179, 0.00290495/step Wall: 692.179, 0.00290495/step, 0.219259 hours remaining, 207.394531 MB of memory in use. ENERGY: 228280 711.2616 2038.0555 2001.6955 116.2198 -206053.3563 17733.7501 109.4690 0.0000 34254.4979 -149088.4068 299.1530 -183342.9047 -148993.5679 298.5674 -136.8776 -102.4782 557474.2686 13.1632 13.8679 LDB: ============= START OF LOAD BALANCING ============== 695.588 LDB: ============== END OF LOAD BALANCING =============== 695.588 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 695.59 PRESSURE: 228320 28.7569 95.3268 -146.964 102.041 139.441 144.06 -28.8725 123.009 -91.2529 GPRESSURE: 228320 113.777 128.441 -157.424 78.8489 208.414 129.41 -8.37881 173.689 -143.398 PRESSAVG: 228320 -40.3101 108.585 -100.127 143.889 88.7825 15.8031 38.9962 -30.7581 -59.8874 GPRESSAVG: 228320 -39.7183 119.212 -103.098 135.505 88.4156 12.1239 34.7003 -29.1709 -59.7137 TIMING: 228320 CPU: 692.297, 0.00292857/step Wall: 692.297, 0.00292857/step, 0.221009 hours remaining, 205.593750 MB of memory in use. ENERGY: 228320 734.6710 2033.3967 1982.5720 122.3837 -205705.0962 17624.9271 111.7366 0.0000 34037.0171 -149058.3921 297.2537 -183095.4092 -148965.3699 298.6566 25.6484 59.5975 557282.6793 -3.8050 -3.6721 PRESSURE: 228360 -195.145 -22.3103 -14.6618 -54.9723 -264.599 7.65686 50.8255 38.1159 151.357 GPRESSURE: 228360 -167.218 -36.2472 11.7368 0.521968 -223.345 -25.251 4.84122 38.7009 195.773 PRESSAVG: 228360 -116.787 20.4611 -51.19 9.27247 -46.8158 -14.6004 34.3507 -2.91422 39.516 GPRESSAVG: 228360 -115.648 19.8686 -55.8505 6.04679 -46.9456 -2.71978 30.1314 -10.7748 39.2348 TIMING: 228360 CPU: 692.414, 0.00294026/step Wall: 692.414, 0.00294026/step, 0.221859 hours remaining, 205.796875 MB of memory in use. ENERGY: 228360 745.9998 2073.3025 1978.1570 122.8703 -205960.9592 17652.2496 109.7442 0.0000 34278.5706 -149000.0651 299.3633 -183278.6357 -148903.6569 298.1846 -102.7955 -64.9301 557437.0325 -41.3624 -41.1197 LDB: ============= START OF LOAD BALANCING ============== 695.882 LDB: Largest compute 4827 load 0.029208 is 24.8% of average load 0.117634 LDB: Average compute 0.001717 is 1.5% of average load 0.117634 LDB: TIME 695.885 LOAD: AVG 0.117634 MAX 0.16104 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.797 MB LDB: TIME 695.885 LOAD: AVG 0.117634 MAX 0.16104 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.84 MB LDB: TIME 695.885 LOAD: AVG 0.117634 MAX 0.16104 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.84 MB LDB: ============== END OF LOAD BALANCING =============== 695.887 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 695.891 PRESSURE: 228400 54.6908 72.4501 35.0568 37.0013 98.3065 -80.3076 54.8902 -27.747 144.164 GPRESSURE: 228400 109.786 31.441 16.7271 109.49 133.11 -49.6415 58.5367 74.1775 164.567 PRESSAVG: 228400 -34.5853 68.7788 -80.1339 32.548 -26.4296 -60.979 -29.1884 -33.4644 159.412 GPRESSAVG: 228400 -31.5085 73.8421 -75.4599 42.1957 -22.7907 -71.7863 -29.7104 -24.8654 152.775 TIMING: 228400 CPU: 692.54, 0.00314343/step Wall: 692.54, 0.00314343/step, 0.237154 hours remaining, 204.925781 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: 228400 728.4437 2079.5768 1971.6023 112.7964 -206179.0021 17936.9594 117.7765 0.0000 34239.1942 -148992.6529 299.0194 -183231.8471 -148896.1294 299.2621 99.0538 135.8210 557366.4358 32.7989 32.8252 PRESSURE: 228440 -64.5983 103.867 29.5564 21.8625 -167.684 16.5133 -47.5432 59.2221 -47.9334 GPRESSURE: 228440 -123.672 113.238 38.5218 3.43333 -151.493 -68.9337 -85.5638 33.2606 84.8844 PRESSAVG: 228440 -24.5587 34.1421 153.094 -31.61 -66.7036 -106.606 115.439 -38.5171 18.5892 GPRESSAVG: 228440 -29.5234 12.677 148.095 -34.5835 -66.5538 -106.306 119.657 -40.7311 22.663 TIMING: 228440 CPU: 692.656, 0.00290587/step Wall: 692.656, 0.00290587/step, 0.219199 hours remaining, 205.183594 MB of memory in use. ENERGY: 228440 752.9487 2058.7831 1993.0788 111.6976 -206001.1672 17768.2922 127.4173 0.0000 34266.1874 -148922.7620 299.2551 -183188.9494 -148831.3230 299.7472 -93.4053 -63.4270 558361.3307 -24.2244 -24.4714 PRESSURE: 228480 -200.576 185.09 5.54584 171.672 21.7101 -190.042 -164.88 -128.176 13.8487 GPRESSURE: 228480 -145.217 139.6 -5.14918 109.365 52.6344 -240.822 -193.214 -145.431 18.1332 PRESSAVG: 228480 -40.3274 139.511 100.825 88.4429 -17.0182 -116.516 -26.8791 -70.3799 136.834 GPRESSAVG: 228480 -40.7483 141.167 81.6309 87.9208 -18.9499 -115.994 -11.7438 -67.5123 139.548 TIMING: 228480 CPU: 692.773, 0.00292269/step Wall: 692.773, 0.00292269/step, 0.220436 hours remaining, 205.183594 MB of memory in use. ENERGY: 228480 724.5285 2022.3563 1995.5419 94.2935 -205888.8479 17701.2100 116.0850 0.0000 34398.9248 -148835.9078 300.4144 -183234.8326 -148741.4252 300.5160 -55.0056 -24.8165 557743.0548 26.4960 26.6167 PRESSURE: 228520 -202.944 -128.171 49.4176 -29.2745 -182.356 -75.7392 -35.4604 -66.303 -167.426 GPRESSURE: 228520 -158.698 -181.39 7.28668 -34.6047 -198.417 -42.4621 -18.6394 -66.4959 -85.1795 PRESSAVG: 228520 -39.4215 -51.5237 108.594 -6.17687 -149.911 -57.2195 -31.6971 6.49295 232.641 GPRESSAVG: 228520 -43.8217 -38.7482 118.438 -10.3064 -142.99 -61.0968 -36.9896 0.29532 229.493 TIMING: 228520 CPU: 692.89, 0.00291725/step Wall: 692.89, 0.00291725/step, 0.219993 hours remaining, 205.183594 MB of memory in use. ENERGY: 228520 768.0596 2031.4478 2012.8214 110.0088 -205549.8705 17542.4709 117.1725 0.0000 34154.4083 -148813.4813 298.2789 -182967.8896 -148718.5458 299.8103 -184.2421 -147.4315 557916.9427 14.4361 14.2273 PRESSURE: 228560 -79.8063 -191.735 -100.705 -26.3893 -95.1184 -2.37589 -98.3112 -91.2639 165.245 GPRESSURE: 228560 4.09867 -203.859 -64.5219 2.92367 -94.8638 23.144 -139.763 -70.7466 190.702 PRESSAVG: 228560 -56.8791 -177.331 -66.7356 -38.403 -7.91798 -28.1897 -111.612 -80.5941 144.957 GPRESSAVG: 228560 -49.4406 -179.259 -55.9585 -41.7869 -19.2009 -25.5695 -120.945 -74.9779 147.127 TIMING: 228560 CPU: 693.01, 0.00300422/step Wall: 693.01, 0.00300422/step, 0.226518 hours remaining, 205.183594 MB of memory in use. ENERGY: 228560 756.2862 2036.8864 1995.3648 97.9629 -205998.4152 17732.0834 116.2987 0.0000 34514.7566 -148748.7763 301.4260 -183263.5329 -148658.3047 299.3149 -3.2264 33.3124 557413.6048 26.7199 26.1618 PRESSURE: 228600 152.667 -33.1218 -171.941 113.057 -248.638 111.386 -123.678 -5.42712 -178.795 GPRESSURE: 228600 171.975 -25.2798 -81.4079 22.5371 -213.426 70.0043 -153.588 31.0432 -134.995 PRESSAVG: 228600 3.83236 -56.6914 -112.928 109.674 -137.24 -51.0202 -73.5191 -145.033 64.9277 GPRESSAVG: 228600 -0.854566 -61.9897 -109.349 111.644 -130.06 -45.3158 -71.3145 -143.005 61.7918 TIMING: 228600 CPU: 693.127, 0.00293348/step Wall: 693.127, 0.00293348/step, 0.221152 hours remaining, 205.183594 MB of memory in use. ENERGY: 228600 719.7245 2037.4304 1983.7024 102.4798 -205827.3562 17707.1779 124.7170 0.0000 34298.7174 -148853.4068 299.5392 -183152.1241 -148751.2096 299.7158 -91.5891 -58.8152 558064.0000 -22.8266 -23.0408 PRESSURE: 228640 -211.448 39.3113 -136.702 112.032 -192.507 107.853 -62.9398 -27.061 -149.804 GPRESSURE: 228640 -173.67 3.25283 -46.5114 121.682 -169.608 128.418 -8.55552 -16.3369 -106.052 PRESSAVG: 228640 40.4976 -3.30767 -60.308 103.798 -38.0442 97.9227 5.74928 -55.1396 97.7497 GPRESSAVG: 228640 39.9865 -0.932934 -64.6145 101.805 -40.5042 98.7676 10.6415 -58.0964 100.55 TIMING: 228640 CPU: 693.242, 0.00286277/step Wall: 693.242, 0.00286277/step, 0.215789 hours remaining, 205.183594 MB of memory in use. ENERGY: 228640 751.1517 2064.6720 1986.6880 109.7263 -205664.1138 17524.1879 118.3094 0.0000 34255.9813 -148853.3974 299.1660 -183109.3786 -148760.4247 299.3937 -184.5862 -149.7770 557764.8434 33.4010 33.3439 PRESSURE: 228680 9.32713 77.7918 -105.208 43.3925 -272.345 192.384 22.1544 137.498 127.418 GPRESSURE: 228680 -1.76518 137.293 -82.7632 -7.8777 -198.975 151.788 -43.87 149.281 171.65 PRESSAVG: 228680 -68.337 -2.75981 -117.558 14.6167 41.6723 91.3289 -27.0585 -4.59795 19.1422 GPRESSAVG: 228680 -66.0695 -3.97252 -119.204 13.0373 41.1724 85.4853 -30.4237 -1.50314 17.3964 TIMING: 228680 CPU: 693.358, 0.00289741/step Wall: 693.358, 0.00289741/step, 0.218368 hours remaining, 205.183594 MB of memory in use. ENERGY: 228680 766.0898 2047.7872 1971.0084 121.1947 -206030.4657 17800.1705 113.8353 0.0000 34319.7370 -148890.6429 299.7228 -183210.3799 -148798.2459 299.3286 -45.1999 -9.6966 557427.1551 -2.5075 -2.5002 PRESSURE: 228720 -76.7057 69.1734 -283.803 47.1744 279.86 -105.797 -180.96 -79.3393 -236.846 GPRESSURE: 228720 -59.9174 105.247 -289.947 38.3051 337.021 -120.503 -243.552 -44.2302 -208.874 PRESSAVG: 228720 10.8795 129.944 -173.036 102.117 -50.1185 -18.0308 -40.3109 -24.3371 40.4096 GPRESSAVG: 228720 8.65137 138.015 -179.215 100.465 -44.6026 -19.148 -35.7318 -23.8886 39.0384 TIMING: 228720 CPU: 693.474, 0.00291599/step Wall: 693.474, 0.00291599/step, 0.219736 hours remaining, 205.183594 MB of memory in use. ENERGY: 228720 717.0717 2043.8107 1976.5012 118.9760 -205759.0350 17710.8701 108.7182 0.0000 34184.7054 -148898.3816 298.5435 -183083.0870 -148808.3651 299.6844 -11.2306 22.7431 558771.5933 0.3902 1.0291 PRESSURE: 228760 -251.641 8.90164 -41.8997 -27.1792 -226.788 -38.5688 -43.7305 23.1521 -4.69786 GPRESSURE: 228760 -224.094 40.0385 -89.6206 14.1662 -236.221 3.23982 -21.2507 -33.406 79.6738 PRESSAVG: 228760 -63.1687 92.7645 -74.7851 61.5525 -7.21048 -36.7826 -30.4251 21.6963 -88.3412 GPRESSAVG: 228760 -60.595 89.2832 -71.2853 69.2979 -13.4328 -38.7564 -36.1119 22.2144 -84.1001 TIMING: 228760 CPU: 693.591, 0.00290841/step Wall: 693.591, 0.00290841/step, 0.219133 hours remaining, 205.183594 MB of memory in use. ENERGY: 228760 745.2431 2034.6451 1983.6175 114.4948 -206065.8082 17749.8349 111.6751 0.0000 34321.1114 -149005.1863 299.7348 -183326.2977 -148904.6498 298.3477 -161.0422 -126.8802 558415.8704 -52.9068 -52.7093 PRESSURE: 228800 -59.7965 41.9865 -112.559 14.8901 80.9952 -289.612 -120.943 -170.245 97.3107 GPRESSURE: 228800 -44.8212 38.8555 -165.249 -46.9279 112.939 -337.013 -154.513 -127.359 160.132 PRESSAVG: 228800 -21.3321 86.2957 -75.674 50.8498 6.39184 -121.331 -92.5827 -37.7746 81.8048 GPRESSAVG: 228800 -15.5987 83.5909 -69.807 51.1158 3.28616 -117.21 -85.35 -39.2249 79.3545 TIMING: 228800 CPU: 693.707, 0.00290715/step Wall: 693.707, 0.00290715/step, 0.219005 hours remaining, 205.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 228800 706.5662 2042.6476 1995.1701 130.8268 -206376.4422 17992.8133 116.6203 0.0000 34297.7750 -149094.0230 299.5310 -183391.7980 -148991.4600 299.3154 39.5031 76.0833 557343.8827 22.2882 22.3473 PRESSURE: 228840 192.98 9.78555 -36.1122 -64.1567 -96.3578 -82.1999 -42.368 77.1706 236.491 GPRESSURE: 228840 308.451 52.0457 -85.4594 -124.046 -120.153 -96.3578 7.60391 62.7022 254.467 PRESSAVG: 228840 -42.8203 40.8266 -63.579 -8.87245 -133.801 -151.432 -76.4876 -9.32015 212.133 GPRESSAVG: 228840 -42.9838 48.7788 -55.7313 -19.8646 -133.14 -150.295 -82.3585 -10.6772 210.532 TIMING: 228840 CPU: 693.824, 0.00291657/step Wall: 693.824, 0.00291657/step, 0.219683 hours remaining, 205.183594 MB of memory in use. ENERGY: 228840 728.1911 2042.9005 1964.4982 110.5724 -206206.9482 17891.5607 117.7917 0.0000 34291.8761 -149059.5575 299.4795 -183351.4336 -148963.9778 298.5501 111.0375 147.5885 556498.0266 11.8374 11.4694 PRESSURE: 228880 0.438196 7.46103 -116.482 -4.97152 -21.6077 -26.8249 -75.254 134.286 -50.7716 GPRESSURE: 228880 -48.8807 -12.6362 -76.9859 -21.3629 80.1234 -18.1836 -24.2868 75.3023 3.07128 PRESSAVG: 228880 37.1836 55.95 45.438 5.48618 -84.0043 -150.907 58.9995 8.81544 -31.5523 GPRESSAVG: 228880 30.115 48.6468 33.2986 11.9278 -78.2242 -148.053 64.601 5.36042 -30.7265 TIMING: 228880 CPU: 693.94, 0.00292048/step Wall: 693.94, 0.00292048/step, 0.219945 hours remaining, 205.183594 MB of memory in use. ENERGY: 228880 770.6460 1999.2431 1985.1462 113.7244 -206235.0833 17951.4127 115.3340 0.0000 34223.6127 -149075.9642 298.8833 -183299.5769 -148968.8299 299.1762 -23.9804 11.4380 556254.0477 -26.1243 -26.2786 PRESSURE: 228920 375.232 185.159 -144.408 217.258 -149.708 -31.2833 -35.84 138.074 159.401 GPRESSURE: 228920 427.031 213.065 -146.037 216.354 -113.432 -109.335 -27.6322 161.305 177.698 PRESSAVG: 228920 42.6855 45.8819 -36.264 64.5722 2.51734 -141.27 40.4283 26.2586 18.2958 GPRESSAVG: 228920 39.3808 50.1385 -26.8081 67.5536 -0.994166 -144.312 37.9413 23.1662 23.9236 TIMING: 228920 CPU: 694.057, 0.00290773/step Wall: 694.057, 0.00290773/step, 0.218952 hours remaining, 205.183594 MB of memory in use. ENERGY: 228920 729.9597 2011.1123 1974.0201 122.6410 -206082.0075 17869.3998 119.7270 0.0000 34208.5217 -149046.6258 298.7515 -183255.1475 -148953.5369 297.8055 128.3084 163.7659 555855.6595 21.1662 20.7701 PRESSURE: 228960 148.202 112.225 59.6973 171.93 37.639 -96.404 146.434 -48.6327 -38.3003 GPRESSURE: 228960 189.416 153.68 83.041 130.557 73.3402 -92.3915 89.9196 -20.6373 -12.1374 PRESSAVG: 228960 179.242 62.8072 -30.0237 104.49 -21.0414 -8.16445 69.8261 106.701 -25.7452 GPRESSAVG: 228960 178.19 50.8206 -44.4309 108.705 -22.6828 -4.14254 66.1726 107.761 -23.2345 TIMING: 228960 CPU: 694.171, 0.00286913/step Wall: 694.171, 0.00286913/step, 0.216013 hours remaining, 205.183594 MB of memory in use. ENERGY: 228960 707.6222 2034.1645 1989.7301 109.0569 -205960.5870 17680.0642 108.3467 0.0000 34248.4004 -149083.2020 299.0998 -183331.6024 -148991.6161 299.0223 49.1801 83.5397 556066.7587 44.1519 44.0909 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 229000 WRITING COORDINATES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 229000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 229000 -220.451 -105.311 73.4242 -15.8051 158.553 -109.093 152.75 -148.026 -139.374 GPRESSURE: 229000 -190.39 -60.1776 59.349 18.3618 191.029 -34.4944 199.903 -173.363 -94.4675 PRESSAVG: 229000 -88.943 -40.7083 15.6274 36.5363 16.3858 -62.3483 103.967 -54.5307 25.7158 GPRESSAVG: 229000 -81.9254 -34.4553 19.2413 26.0758 18.257 -61.6077 99.0706 -48.1866 16.2432 TIMING: 229000 CPU: 694.324, 0.0038183/step Wall: 694.324, 0.0038183/step, 0.287433 hours remaining, 205.183594 MB of memory in use. ENERGY: 229000 714.5381 1994.1790 1994.8351 108.7181 -205933.8362 17819.6831 113.6123 0.0000 34131.9557 -149056.3149 298.0829 -183188.2706 -148947.2367 298.0526 -67.0908 -31.2761 557249.7965 -15.6138 -15.8084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 229000 PRESSURE: 229040 87.7409 -111.649 -46.2941 -56.6583 -97.669 4.16419 14.4962 -36.6486 -204.894 GPRESSURE: 229040 137.543 -96.172 18.6236 -107.173 -59.7663 -19.2338 -0.0990484 -4.25674 -192.531 PRESSAVG: 229040 -14.3759 -24.9253 57.4425 46.5864 116.849 -105.913 130.898 -153.161 -99.4291 GPRESSAVG: 229040 -13.7038 -23.3287 61.2453 50.0688 115.707 -111.667 139.091 -160.46 -99.0355 TIMING: 229040 CPU: 694.443, 0.00296089/step Wall: 694.443, 0.00296089/step, 0.222856 hours remaining, 205.183594 MB of memory in use. ENERGY: 229040 706.8600 2044.5929 1991.6427 124.4239 -205845.7322 17754.3911 112.2224 0.0000 34118.0716 -148993.5276 297.9616 -183111.5992 -148903.7728 298.8382 -71.6072 -38.2514 558430.9205 1.0148 0.9891 PRESSURE: 229080 -84.9542 207.318 130.797 166.544 -7.85347 59.702 132.382 5.60197 -26.9623 GPRESSURE: 229080 -73.4589 155.11 149.648 227.251 27.9534 76.8098 68.0067 13.3341 26.6458 PRESSAVG: 229080 -51.699 -24.2905 73.3254 -17.9986 41.5847 42.3028 104.426 -3.88743 -68.296 GPRESSAVG: 229080 -50.7108 -16.7804 72.6841 -15.0749 44.8922 38.8642 110.357 1.29226 -72.0845 TIMING: 229080 CPU: 694.558, 0.00288689/step Wall: 694.558, 0.0028869/step, 0.217255 hours remaining, 205.183594 MB of memory in use. ENERGY: 229080 762.8721 2055.7994 1992.5125 122.1555 -205918.2608 17848.1171 113.7372 0.0000 33968.2588 -149054.8081 296.6533 -183023.0670 -148962.9116 297.8070 -39.9233 -6.2866 558089.1340 -26.1368 -25.9677 PRESSURE: 229120 7.47456 -79.4698 1.11634 -178.689 -172.743 -175.177 -36.296 -213.411 65.1249 GPRESSURE: 229120 -29.7648 -67.4961 -72.7869 -182.806 -82.7758 -179.435 -45.4936 -170.822 106.772 PRESSAVG: 229120 101.889 -34.0398 138.958 -103.632 35.0689 -95.8273 107.698 -140.964 65.63 GPRESSAVG: 229120 93.0707 -49.3014 141.013 -110.192 41.7965 -90.3679 96.7071 -147.356 65.9721 TIMING: 229120 CPU: 694.673, 0.00287918/step Wall: 694.673, 0.00287918/step, 0.216643 hours remaining, 205.183594 MB of memory in use. ENERGY: 229120 720.3941 2048.5959 1982.3841 107.4443 -206008.6327 17759.3518 107.3819 0.0000 34240.8722 -149042.2083 299.0341 -183283.0806 -148945.1344 299.4568 -33.3812 -1.9229 557208.2692 67.5292 66.9464 PRESSURE: 229160 -105.917 -2.00052 59.1505 -82.4381 -496.098 -140.552 68.9436 -185.251 -297.276 GPRESSURE: 229160 -89.2943 30.1797 10.4057 -71.6819 -440.953 -137.544 93.6856 -117.584 -270.695 PRESSAVG: 229160 -108.166 15.8822 40.4348 -79.5924 -152.524 -40.318 31.8184 -82.0008 76.3701 GPRESSAVG: 229160 -101.179 19.9531 44.983 -75.6106 -156.83 -42.1113 28.0328 -78.5616 75.4907 TIMING: 229160 CPU: 694.79, 0.00291741/step Wall: 694.79, 0.00291741/step, 0.219486 hours remaining, 205.183594 MB of memory in use. ENERGY: 229160 748.0818 2024.4820 2005.7026 124.9108 -205525.3620 17449.3837 113.0854 0.0000 34099.9093 -148959.8064 297.8030 -183059.7157 -148868.0231 298.7901 -299.7636 -266.9809 557875.2994 -61.4399 -60.8394 PRESSURE: 229200 63.5418 90.1709 -104.33 -3.92473 -112.331 -92.0875 -77.1378 -199.006 43.0026 GPRESSURE: 229200 99.0729 37.8734 -115.827 6.47727 -108.178 -148.555 -30.6132 -180.428 112.859 PRESSAVG: 229200 33.7658 79.9833 -151.911 -4.58183 -108.692 -59.1997 -125.974 -127.013 97.312 GPRESSAVG: 229200 27.9692 77.8061 -149.357 3.28574 -112.202 -68.3148 -125.507 -119.176 105.617 TIMING: 229200 CPU: 694.907, 0.00293356/step Wall: 694.907, 0.00293356/step, 0.220669 hours remaining, 205.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 229200 743.1514 2000.1554 1980.0612 113.0107 -205943.0139 17826.8872 119.9895 0.0000 34254.0731 -148905.6855 299.1493 -183159.7586 -148818.2098 299.2113 -1.9289 34.5844 555958.0249 7.4619 7.1280 PRESSURE: 229240 -248.85 168.527 67.6726 152.97 -204.058 -71.5296 61.1945 -107.313 321.948 GPRESSURE: 229240 -211.807 94.2116 78.4909 185.753 -132.718 -106.237 93.0573 -25.0826 325.763 PRESSAVG: 229240 96.1224 91.7189 -24.0932 17.6418 11.0766 -88.9363 -11.8963 -174.58 37.043 GPRESSAVG: 229240 99.466 101.132 -36.7182 14.0354 12.5188 -84.7792 1.53467 -177.303 31.7888 TIMING: 229240 CPU: 695.024, 0.00290987/step Wall: 695.024, 0.00290987/step, 0.218855 hours remaining, 205.183594 MB of memory in use. ENERGY: 229240 710.1353 2019.0049 1980.1612 115.3132 -205882.3811 17805.8518 120.0456 0.0000 34174.2077 -148957.6614 298.4519 -183131.8691 -148862.2568 299.1962 -43.6535 -6.2539 556105.0349 48.0807 47.9245 PRESSURE: 229280 109.176 -19.9266 -0.224907 42.4182 149.089 -132.673 -64.3382 -45.7152 -78.4945 GPRESSURE: 229280 210.981 14.9204 95.1696 31.8946 91.094 -117.105 -65.5647 -98.7555 -23.059 PRESSAVG: 229280 31.5924 11.2065 73.1463 51.2028 -62.579 -4.72572 21.5545 25.9088 45.6664 GPRESSAVG: 229280 31.7358 10.7278 77.7962 47.5572 -62.7748 5.68187 8.52631 17.3591 45.0277 TIMING: 229280 CPU: 695.139, 0.00288325/step Wall: 695.139, 0.00288324/step, 0.21682 hours remaining, 205.183594 MB of memory in use. ENERGY: 229280 735.1626 1994.6024 1974.8991 115.6776 -206022.4550 17931.2407 109.7262 0.0000 34240.7167 -148920.4297 299.0327 -183161.1464 -148816.3917 298.1403 59.9233 93.0052 555427.4903 4.8933 4.6629 PRESSURE: 229320 -100.488 198.57 -60.1496 180.543 114.517 -68.3434 -99.655 53.9428 117.475 GPRESSURE: 229320 -7.22631 144.269 -27.3219 230.346 75.2408 -124.212 -135.284 44.9928 156.573 PRESSAVG: 229320 104.873 115.603 -13.4843 139.402 -144.954 -178.848 -66.1217 -66.8663 -9.25 GPRESSAVG: 229320 104.905 115.878 -8.01424 135.611 -149.874 -184.796 -65.6297 -57.5963 -4.04804 TIMING: 229320 CPU: 695.254, 0.00288095/step Wall: 695.254, 0.00288095/step, 0.216615 hours remaining, 205.183594 MB of memory in use. ENERGY: 229320 741.6941 2040.0586 1964.1857 114.1072 -206149.7781 17960.2374 112.1506 0.0000 34337.8089 -148879.5356 299.8806 -183217.3445 -148785.5695 299.4697 43.8345 74.8625 556707.0335 -16.4437 -16.3388 PRESSURE: 229360 243.305 100.576 46.1654 60.3881 -94.0175 -5.83041 71.8065 38.3832 -122.63 GPRESSURE: 229360 263.747 97.1504 114.872 88.0668 -67.588 -42.2767 66.7613 83.0484 -70.9 PRESSAVG: 229360 -38.1129 28.7518 10.6302 3.89925 78.1108 -17.1321 17.6291 89.6747 10.38 GPRESSAVG: 229360 -44.2195 21.273 -5.88594 11.6249 81.7023 -15.5294 24.7522 81.0017 13.1612 TIMING: 229360 CPU: 695.37, 0.0028898/step Wall: 695.37, 0.0028898/step, 0.217249 hours remaining, 205.183594 MB of memory in use. ENERGY: 229360 721.6914 2029.7075 2010.5931 111.1145 -205861.1026 17849.5454 125.3550 0.0000 34082.3925 -148930.7031 297.6500 -183013.0956 -148828.9069 299.8618 8.8861 41.7531 557436.0784 16.7926 16.8813 PRESSURE: 229400 -78.9505 -60.5234 -27.072 -90.7116 69.3058 -25.1382 -63.7163 -90.0275 12.9501 GPRESSURE: 229400 -41.7824 -152.983 8.93214 -74.2741 113.917 -25.0576 -70.3262 -128.881 35.8257 PRESSAVG: 229400 39.6431 -3.00483 -4.39256 -47.8679 -17.57 -41.3614 -9.52778 -65.6355 13.2978 GPRESSAVG: 229400 41.7868 2.83461 8.14441 -53.16 -10.1171 -48.2391 -16.4832 -60.0775 4.32498 TIMING: 229400 CPU: 695.487, 0.00291754/step Wall: 695.487, 0.00291754/step, 0.219302 hours remaining, 205.183594 MB of memory in use. ENERGY: 229400 730.3712 2067.2583 1980.3224 110.0733 -205915.4092 17740.5938 118.0426 0.0000 34159.6550 -149009.0927 298.3248 -183168.7477 -148903.0862 299.7235 1.1018 35.9868 557722.8091 11.7903 11.9982 PRESSURE: 229440 -89.2848 -146.362 21.3095 -95.0472 -170.49 -3.81188 -6.99287 -132.921 85.5437 GPRESSURE: 229440 -43.9224 -169.742 -127.014 -94.5632 -120.271 66.6183 48.1561 -147.1 86.9338 PRESSAVG: 229440 18.7552 82.6578 -33.7183 97.842 -11.3689 -3.07204 -68.5761 -107.791 19.6041 GPRESSAVG: 229440 23.866 81.1853 -42.4346 95.5268 -18.1823 8.52752 -59.2186 -106.581 19.7982 TIMING: 229440 CPU: 695.601, 0.00286005/step Wall: 695.601, 0.00286005/step, 0.214948 hours remaining, 205.398438 MB of memory in use. ENERGY: 229440 725.1133 2071.2535 1992.1368 117.7194 -205710.0100 17626.4480 109.3243 0.0000 34088.6540 -148979.3605 297.7047 -183068.0146 -148889.5131 299.4639 -58.0769 -25.7531 558140.7144 8.9968 8.4940 PRESSURE: 229480 101.195 15.6812 16.9899 77.1828 -216.739 -67.6232 -79.1595 -236.825 64.5429 GPRESSURE: 229480 196.987 37.7855 37.3111 119.204 -256.617 -114.417 -17.5443 -145.653 106.437 PRESSAVG: 229480 56.6493 -90.8835 -26.0534 -27.1101 -164.276 -10.2641 -82.0615 -157.629 91.8577 GPRESSAVG: 229480 50.9552 -99.2839 -33.5431 -15.2587 -163.334 -15.4991 -75.8802 -152.659 95.4878 TIMING: 229480 CPU: 695.717, 0.00289499/step Wall: 695.717, 0.00289499/step, 0.217543 hours remaining, 205.398438 MB of memory in use. ENERGY: 229480 754.3686 2012.4529 1988.1583 115.3171 -205629.2627 17666.2745 112.7366 0.0000 34047.7787 -148932.1760 297.3477 -182979.9548 -148836.2876 298.5709 -17.0005 15.6025 557035.4432 -5.2564 -5.6305 PRESSURE: 229520 166.038 -77.3275 11.7333 -59.0301 -221.741 -51.8851 -77.3755 -184.002 -318.571 GPRESSURE: 229520 227.446 -84.7264 101.502 -60.3184 -165.366 -48.2494 -85.8576 -102.849 -320.831 PRESSAVG: 229520 77.4229 -50.1941 60.7846 -16.3587 -129.522 57.2702 -25.1829 -108.12 -121.121 GPRESSAVG: 229520 80.1726 -44.7755 81.2632 -29.4033 -128.625 60.7734 -42.5368 -114.593 -124.328 TIMING: 229520 CPU: 695.832, 0.00289335/step Wall: 695.832, 0.00289335/step, 0.217387 hours remaining, 205.398438 MB of memory in use. ENERGY: 229520 723.6054 2015.4667 1976.2750 104.8875 -205887.8590 17724.7851 114.2160 0.0000 34306.0617 -148922.5617 299.6034 -183228.6234 -148829.5651 299.4751 -124.7580 -86.2501 557186.8079 -57.7400 -57.5938 PRESSURE: 229560 -173.951 -19.462 169.282 -40.2525 17.5588 -38.9212 78.1956 -64.9174 -357.501 GPRESSURE: 229560 -145.241 21.8022 222.654 -29.1522 81.2031 42.7021 53.9664 -52.1661 -357.935 PRESSAVG: 229560 170.487 -112.787 74.5383 -108.268 -13.8043 -60.3659 -24.0552 -143.458 -166.787 GPRESSAVG: 229560 171.626 -111.346 69.21 -103.972 -12.1913 -59.5431 -10.9586 -149.327 -170.303 TIMING: 229560 CPU: 695.947, 0.00287523/step Wall: 695.947, 0.00287523/step, 0.215994 hours remaining, 205.398438 MB of memory in use. ENERGY: 229560 770.4532 2062.9111 1976.6465 105.2895 -206120.8162 17905.1191 124.0452 0.0000 34251.1909 -148925.1607 299.1242 -183176.3516 -148825.5362 299.6098 -171.2977 -140.6579 557014.3288 -3.3681 -3.6227 PRESSURE: 229600 -132.869 -195.644 127.245 -192.76 13.0187 -245.995 61.7101 -156.366 18.806 GPRESSURE: 229600 -22.5191 -200.809 136.151 -163.343 15.1772 -200.733 79.0014 -200.06 0.700021 PRESSAVG: 229600 114.036 2.90874 156.383 -7.22801 57.228 -181.236 78.2601 -153.174 -49.0475 GPRESSAVG: 229600 119.468 -5.36975 156.905 -5.44734 44.6987 -189.302 71.4806 -144.421 -42.6704 TIMING: 229600 CPU: 696.064, 0.00292188/step Wall: 696.064, 0.00292188/step, 0.219466 hours remaining, 205.398438 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: 229600 711.2308 2079.8583 1974.8847 110.1352 -206009.7154 17871.1691 110.7096 0.0000 34295.9151 -148855.8127 299.5148 -183151.7278 -148757.6189 299.7183 -33.6813 -2.2139 556701.3167 40.7389 40.4989 PRESSURE: 229640 281.372 -151.655 -39.8908 -129.883 -8.12629 -371.659 -77.3935 -144.079 -83.5416 GPRESSURE: 229640 239.002 -184.673 -85.5202 -114.462 43.7582 -457.222 -63.566 -80.426 -5.76859 PRESSAVG: 229640 40.6139 -84.2513 5.66479 -76.3383 -25.2449 -274.024 -40.444 -113.23 21.4709 GPRESSAVG: 229640 37.2968 -75.7756 0.94231 -77.8321 -14.7833 -274.944 -38.406 -106.062 13.4157 TIMING: 229640 CPU: 696.182, 0.00292947/step Wall: 696.182, 0.00292946/step, 0.220003 hours remaining, 205.398438 MB of memory in use. ENERGY: 229640 727.2986 2061.6942 1987.0824 111.7617 -205810.8679 17830.7985 118.3199 0.0000 34209.5633 -148764.3493 298.7606 -182973.9127 -148670.3759 299.9543 63.2345 92.3305 556804.6555 12.2800 11.9764 PRESSURE: 229680 -164.318 -43.281 -157.142 -14.8847 -238.161 -352.51 -146.092 -111.959 -135.585 GPRESSURE: 229680 -115.055 19.9675 -208.045 -28.2314 -204.666 -375.009 -62.0412 -60.1529 -108.076 PRESSAVG: 229680 90.3445 -17.9192 -16.6443 12.5807 -104.871 -244.747 -46.7416 5.21825 42.6921 GPRESSAVG: 229680 86.7727 -10.5087 -9.84365 1.50117 -105.105 -229.924 -50.2601 1.1997 46.2284 TIMING: 229680 CPU: 696.299, 0.00292748/step Wall: 696.299, 0.00292748/step, 0.219821 hours remaining, 205.398438 MB of memory in use. ENERGY: 229680 740.2143 2025.8042 1953.9572 106.3202 -205512.8264 17516.7875 118.6833 0.0000 34245.8642 -148805.1954 299.0776 -183051.0597 -148706.3027 299.2199 -179.3549 -142.5990 556806.3800 9.3885 9.2988 PRESSURE: 229720 127.38 -75.9001 -50.9456 -57.0647 -152.961 -234.522 -68.5681 9.6902 -426.063 GPRESSURE: 229720 170.61 -54.9055 -127.131 -16.7213 -137.785 -220.28 0.807101 12.3551 -393.742 PRESSAVG: 229720 20.681 -61.3484 -107.937 -38.1822 -37.8783 -290.347 -96.3446 -55.9348 -127.915 GPRESSAVG: 229720 22.1675 -69.823 -110.4 -29.0226 -38.1719 -300.489 -99.5904 -65.2535 -129.119 TIMING: 229720 CPU: 696.415, 0.00292096/step Wall: 696.415, 0.00292097/step, 0.2193 hours remaining, 205.398438 MB of memory in use. ENERGY: 229720 706.7631 2047.7258 1969.9845 104.6760 -205351.0970 17370.5482 122.9315 0.0000 34238.5591 -148789.9087 299.0139 -183028.4678 -148693.2247 299.1910 -150.5480 -120.3055 557848.5825 -48.3709 -48.3745 PRESSURE: 229760 -235.761 156.041 -95.0698 153.119 -140.334 -59.4904 -175.349 255.626 -48.7761 GPRESSURE: 229760 -203.34 125.572 -103.566 158.664 -121.672 84.8039 -122.469 242.528 4.68687 PRESSAVG: 229760 46.2228 69.2871 6.60371 82.5185 7.05549 -245.778 -45.8656 26.1857 -31.2228 GPRESSAVG: 229760 51.4258 59.2792 4.13548 85.7254 -0.719823 -239.975 -47.4527 32.6496 -28.9044 TIMING: 229760 CPU: 696.532, 0.00290406/step Wall: 696.532, 0.00290406/step, 0.217998 hours remaining, 205.398438 MB of memory in use. ENERGY: 229760 755.0164 1989.0657 1975.3512 118.6000 -205624.9526 17471.2785 116.2107 0.0000 34405.7456 -148793.6844 300.4739 -183199.4300 -148696.9712 299.9815 -141.6239 -106.7750 557458.3014 7.3518 7.2672 PRESSURE: 229800 -218.748 111.399 -77.6919 75.3958 -83.2996 -177.43 -216.145 157.248 94.1509 GPRESSURE: 229800 -235.379 96.9893 -77.4987 129.966 -45.1732 -222.124 -110.979 191.949 162.374 PRESSAVG: 229800 -103.881 165.93 -81.1992 152.011 -7.54757 -10.2795 -187.758 334.812 64.624 GPRESSAVG: 229800 -109.481 176.125 -80.8322 147.654 -3.0677 -7.92652 -174.498 330.66 64.9185 TIMING: 229800 CPU: 696.647, 0.00288507/step Wall: 696.647, 0.00288507/step, 0.216541 hours remaining, 205.398438 MB of memory in use. ENERGY: 229800 710.0864 2025.5700 1998.7541 114.7611 -205610.6190 17546.7207 117.0009 0.0000 34309.7337 -148787.9919 299.6354 -183097.7257 -148692.2668 299.4483 -69.2989 -39.3930 557822.1323 -15.6014 -15.8768 PRESSURE: 229840 251.365 -81.5853 -36.0529 -186.756 108.321 172.196 -165.68 277.138 122.646 GPRESSURE: 229840 259.358 -50.7494 -81.3016 -112.791 193.727 183.608 -155.581 244.355 113.159 PRESSAVG: 229840 -113.6 116.167 44.6268 39.226 8.60149 -8.44551 -109.484 199.843 27.1359 GPRESSAVG: 229840 -119.19 114.255 59.0269 45.2185 15.0559 -11.1502 -127.274 207.441 26.7743 TIMING: 229840 CPU: 696.763, 0.00289169/step Wall: 696.763, 0.00289169/step, 0.217005 hours remaining, 205.398438 MB of memory in use. ENERGY: 229840 725.2252 2078.5469 1962.8591 118.9216 -206307.1020 18069.1175 118.9150 0.0000 34432.3008 -148801.2159 300.7058 -183233.5167 -148708.4721 299.3270 160.7771 188.7478 557717.9561 -25.9543 -25.7866 PRESSURE: 229880 -76.902 -46.7407 72.4261 -112.389 168.943 59.9241 81.9209 121.477 -20.0332 GPRESSURE: 229880 -75.7092 -12.7302 3.5137 -122.938 175.013 100.725 178.338 143.543 64.6114 PRESSAVG: 229880 26.5841 24.4518 -0.781789 -57.5796 54.6069 60.4549 -56.4062 137.211 14.3632 GPRESSAVG: 229880 30.6957 26.6653 -9.65436 -53.5999 51.6111 57.6868 -47.9889 135.506 13.8109 TIMING: 229880 CPU: 696.879, 0.00290588/step Wall: 696.879, 0.00290588/step, 0.218038 hours remaining, 205.398438 MB of memory in use. ENERGY: 229880 731.0623 1996.7950 1966.0756 109.8722 -206073.0402 18015.8877 119.7746 0.0000 34354.7065 -148778.8664 300.0282 -183133.5729 -148688.6827 300.0263 24.0026 54.6386 558045.0852 31.8514 32.0392 PRESSURE: 229920 136.416 89.3091 -289.84 59.6756 -13.4234 93.7892 -195.644 98.4906 51.4027 GPRESSURE: 229920 180.188 32.047 -273.855 76.1365 48.1801 12.4021 -152.213 121.299 48.7286 PRESSAVG: 229920 48.3902 -23.9768 -100.408 -68.4368 69.5983 39.8558 -51.7318 68.4728 -83.541 GPRESSAVG: 229920 52.7854 -26.4188 -106.671 -73.1352 65.77 36.7984 -57.2021 71.0041 -84.295 TIMING: 229920 CPU: 696.995, 0.00290688/step Wall: 696.995, 0.00290688/step, 0.21808 hours remaining, 205.398438 MB of memory in use. ENERGY: 229920 689.1930 2029.8448 1966.0630 132.4924 -206107.8049 17988.4291 107.5999 0.0000 34360.9847 -148833.1981 300.0830 -183194.1827 -148740.0149 300.1351 58.1317 92.3655 557395.9199 11.4825 11.4201 PRESSURE: 229960 38.6941 -81.3225 -96.9502 -76.906 46.1183 48.1811 29.7072 40.2592 -45.3025 GPRESSURE: 229960 80.7035 -21.1008 -114.397 -8.37382 65.0266 -11.8234 13.6342 27.8207 -5.65181 PRESSAVG: 229960 9.63183 75.611 -230.589 65.7138 -46.3255 95.3173 -109.941 92.8868 86.6355 GPRESSAVG: 229960 4.60065 71.4882 -227.013 65.6798 -38.3963 98.8743 -105.81 84.3581 83.4627 TIMING: 229960 CPU: 697.11, 0.00287582/step Wall: 697.11, 0.00287582/step, 0.215718 hours remaining, 205.398438 MB of memory in use. ENERGY: 229960 718.7434 2071.8809 1955.1252 113.0344 -205909.3619 17711.7221 113.7909 0.0000 34386.9916 -148838.0733 300.3102 -183225.0649 -148736.8055 300.5123 13.1700 46.6928 557206.9703 16.6473 16.5557 PRESSURE: 230000 81.4845 44.0797 -58.784 37.473 -201.958 52.8856 35.4795 -38.1415 314.569 GPRESSURE: 230000 113.877 27.8354 3.06516 135.49 -137.402 83.4606 107.463 -104.655 310.418 PRESSAVG: 230000 86.0345 -90.3866 -102.159 -95.9102 -23.7665 -21.8979 10.4659 -75.9064 -25.0291 GPRESSAVG: 230000 84.6949 -86.9842 -105.719 -91.4374 -30.8351 -15.7613 13.0472 -70.424 -16.6089 TIMING: 230000 CPU: 697.229, 0.00297078/step Wall: 697.229, 0.00297078/step, 0.222809 hours remaining, 205.398438 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: 230000 695.5667 2040.9329 1987.2529 116.4949 -205768.3635 17791.9938 117.1024 0.0000 34210.5012 -148808.5188 298.7688 -183019.0199 -148716.0154 299.8432 64.6984 95.6312 556994.2815 12.4129 12.4169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 230040 -4.83207 20.1795 -146.339 48.147 46.0454 57.5605 -37.7365 -25.0538 14.1422 GPRESSURE: 230040 18.6493 -4.57206 -175.874 -71.2875 91.7508 100.848 7.21316 -80.8118 34.9066 PRESSAVG: 230040 -78.1501 -15.6977 15.0267 5.2654 -2.82432 82.7249 120.919 -3.62065 21.4581 GPRESSAVG: 230040 -74.4984 -15.607 21.1193 -5.0238 -0.745924 74.5022 125.065 -3.29978 16.5203 TIMING: 230040 CPU: 697.48, 0.00627556/step Wall: 697.48, 0.00627556/step, 0.470598 hours remaining, 205.398438 MB of memory in use. ENERGY: 230040 697.1605 2060.6505 1966.8725 105.0672 -205998.2591 17846.3064 111.4023 0.0000 34333.9736 -148876.8260 299.8471 -183210.7996 -148782.7543 298.7059 18.4518 48.4356 556875.6730 -19.8388 -19.5747 PRESSURE: 230080 -17.5037 29.5424 -4.05205 44.1089 -340.741 -90.7295 0.496721 -83.8634 -191.761 GPRESSURE: 230080 7.36814 45.2239 -49.0407 -33.2656 -358.76 -82.9625 96.9634 -60.7133 -113.927 PRESSAVG: 230080 8.55644 19.1015 -102.715 31.5732 -64.9164 -50.1998 -42.7168 -82.565 65.4794 GPRESSAVG: 230080 4.72911 24.3083 -114.022 29.0767 -65.9022 -41.2352 -44.2482 -85.833 70.925 TIMING: 230080 CPU: 697.595, 0.00287903/step Wall: 697.595, 0.00287903/step, 0.215863 hours remaining, 205.398438 MB of memory in use. ENERGY: 230080 747.0350 2059.0868 1973.3419 109.2807 -205747.5188 17568.2930 109.1871 0.0000 34292.0272 -148889.2670 299.4808 -183181.2942 -148797.8255 299.7027 -183.3353 -155.1066 556902.1537 3.0398 3.2507 PRESSURE: 230120 -22.1437 43.0527 -25.2052 45.1184 -338.763 -62.1803 -68.3111 -17.4902 -61.1279 GPRESSURE: 230120 27.6332 104.515 -27.0338 98.8432 -308.806 -20.1842 -125.296 -65.9299 -30.831 PRESSAVG: 230120 95.6377 -31.0693 -35.4281 -18.8092 -88.6746 -130.428 -64.0453 -105.081 58.4366 GPRESSAVG: 230120 101.345 -26.3908 -27.868 -14.6854 -90.1582 -130.851 -69.0497 -102.983 53.534 TIMING: 230120 CPU: 697.712, 0.00290979/step Wall: 697.712, 0.00290979/step, 0.218137 hours remaining, 205.480469 MB of memory in use. ENERGY: 230120 771.1617 2033.6941 1978.2704 133.7983 -206044.9782 17689.9967 112.5728 0.0000 34354.8310 -148970.6532 300.0293 -183325.4841 -148877.5777 299.9940 -140.6781 -104.0014 557360.4582 21.7999 21.5734 PRESSURE: 230160 -104.875 81.5581 -7.98938 17.5996 24.0484 -39.492 -28.1731 19.5345 165.632 GPRESSURE: 230160 -53.5812 54.1292 -34.0294 89.5068 63.2 -102.02 26.1929 -38.7551 160.353 PRESSAVG: 230160 34.7694 40.7103 -9.36721 1.60337 -127.682 -173.081 -44.2745 -114.358 33.8036 GPRESSAVG: 230160 28.9003 31.7633 -9.81868 5.08389 -120.977 -181.263 -45.9832 -119.756 32.6957 TIMING: 230160 CPU: 697.828, 0.00290002/step Wall: 697.828, 0.00290002/step, 0.217373 hours remaining, 205.480469 MB of memory in use. ENERGY: 230160 725.5773 2078.1735 2003.4266 110.1176 -206242.8779 17913.9459 113.9684 0.0000 34332.6501 -148965.0185 299.8356 -183297.6686 -148861.3449 300.4333 28.2685 56.6572 557715.8333 -19.7030 -19.7937 PRESSURE: 230200 153.449 151.391 -266.737 81.7384 150.674 -69.2349 -225.147 -42.6079 51.5038 GPRESSURE: 230200 213.723 150.015 -346.231 54.2183 178.21 -98.9401 -123.781 -47.9754 54.9744 PRESSAVG: 230200 -116.757 121.857 -52.3541 58.5871 146.002 -155.799 -28.865 -119.941 58.5256 GPRESSAVG: 230200 -109.164 131.777 -49.0088 51.4385 136.467 -153.955 -18.2565 -114.354 60.6517 TIMING: 230200 CPU: 697.944, 0.00291547/step Wall: 697.944, 0.00291547/step, 0.218498 hours remaining, 205.480469 MB of memory in use. ENERGY: 230200 721.1277 2048.6164 1983.2666 114.6390 -206287.9008 18022.4422 105.7988 0.0000 34370.3064 -148921.7037 300.1644 -183292.0100 -148817.1853 299.7743 118.5423 148.9692 556966.0521 29.2570 29.3183 PRESSURE: 230240 248.662 78.9655 -150.596 -0.935371 245.134 78.1179 -106.902 74.9819 135.352 GPRESSURE: 230240 305.687 147.722 -128.543 -89.8908 276.361 59.2622 -99.3877 6.20361 146.874 PRESSAVG: 230240 48.3675 95.1678 -67.5557 21.0673 43.3307 23.4045 -28.3064 52.3708 23.8041 GPRESSAVG: 230240 47.7617 88.0581 -63.8217 26.0578 47.387 26.7761 -44.3384 42.7584 19.5541 TIMING: 230240 CPU: 698.061, 0.00291044/step Wall: 698.061, 0.00291044/step, 0.218089 hours remaining, 205.480469 MB of memory in use. ENERGY: 230240 739.6123 2043.8711 1967.5593 124.8017 -206156.5679 18019.3955 109.0549 0.0000 34269.1812 -148883.0918 299.2813 -183152.2731 -148782.5201 299.5313 209.7160 242.9740 557157.5299 38.5007 38.2343 PRESSURE: 230280 -157.216 80.6464 -33.7242 16.1673 39.2719 103.144 -9.07832 -5.68818 33.3993 GPRESSURE: 230280 -92.9524 102.867 -41.1141 88.9509 36.2316 88.9476 -27.1826 -61.2813 71.9954 PRESSAVG: 230280 58.3974 40.4101 -146.096 -36.8817 -27.8087 156.868 -119.101 95.0633 -88.7287 GPRESSAVG: 230280 50.7376 32.1574 -150.511 -37.1506 -29.7975 148.263 -105.715 103.72 -79.492 TIMING: 230280 CPU: 698.178, 0.00292738/step Wall: 698.178, 0.00292738/step, 0.219326 hours remaining, 205.480469 MB of memory in use. ENERGY: 230280 772.4342 2006.2802 1976.0579 119.3305 -206196.6274 18007.2883 122.1369 0.0000 34353.2660 -148839.8333 300.0156 -183193.0994 -148740.8807 299.0187 -28.1816 5.0915 558230.5293 -19.3800 -19.5173 PRESSURE: 230320 -123.514 83.1992 -94.0968 42.3839 188.658 21.3444 -55.1985 -85.2587 368.667 GPRESSURE: 230320 -72.6798 31.4302 -59.4333 58.0893 185.405 39.9455 -21.999 -184.751 406.316 PRESSAVG: 230320 -97.0134 43.1163 -141.485 -11.1516 -26.4265 42.4063 -109.448 -72.4936 88.971 GPRESSAVG: 230320 -94.1385 53.6455 -137.872 -23.8887 -22.2137 47.5735 -118.7 -81.8204 83.3651 TIMING: 230320 CPU: 698.295, 0.00293189/step Wall: 698.295, 0.00293189/step, 0.219631 hours remaining, 205.480469 MB of memory in use. ENERGY: 230320 730.5752 2042.0475 2008.4766 115.1796 -206293.5684 18014.7777 117.7625 0.0000 34492.7790 -148771.9702 301.2340 -183264.7492 -148673.0206 299.9775 144.6036 173.0137 558200.9785 -11.4896 -10.9957 PRESSURE: 230360 147.718 -195.191 148.342 -232.441 53.8106 112.999 169.9 14.561 27.655 GPRESSURE: 230360 166.007 -278.896 90.5869 -218.818 68.4002 121.936 120.505 -2.66841 96.019 PRESSAVG: 230360 -55.8874 -54.9849 130.862 -95.1785 -6.23977 35.3034 154.138 -56.636 138.399 GPRESSAVG: 230360 -53.512 -56.6673 128.754 -85.3809 -5.20284 40.75 159.855 -59.251 135.992 TIMING: 230360 CPU: 698.414, 0.00297234/step Wall: 698.414, 0.00297234/step, 0.222628 hours remaining, 205.480469 MB of memory in use. ENERGY: 230360 734.5527 1999.6144 1974.3487 116.8872 -205884.1514 17955.0213 104.7222 0.0000 34202.9202 -148796.0848 298.7026 -182999.0049 -148700.0120 300.0156 76.3945 110.1422 558173.1725 25.4240 25.7591 PRESSURE: 230400 -227.468 91.9025 -78.9311 78.4169 44.9868 58.8616 -107.642 45.989 52.8301 GPRESSURE: 230400 -126.901 76.5629 0.98017 109.032 79.5139 94.0575 -123.346 -42.812 -0.749972 PRESSAVG: 230400 -66.6062 -18.3279 44.8892 -49.1868 -176.839 37.6814 43.1153 -15.1098 99.4062 GPRESSAVG: 230400 -66.5969 -25.7842 45.3015 -46.7676 -183.752 30.4723 40.1395 -7.9494 105.925 TIMING: 230400 CPU: 698.53, 0.00290374/step Wall: 698.53, 0.00290374/step, 0.217458 hours remaining, 205.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230400 765.5144 2064.7579 1983.3168 114.4437 -205847.8233 17682.5436 110.6678 0.0000 34388.2391 -148738.3401 300.3210 -183126.5792 -148635.2633 299.2697 -43.2170 -16.0458 557387.2197 -48.0129 -48.1412 PRESSURE: 230440 7.89337 -140.689 1.68627 -121.261 -248.614 26.1114 4.98578 61.2646 83.6003 GPRESSURE: 230440 -30.877 -101.986 -49.2082 -196.588 -201.843 31.5117 54.8583 172.865 173.829 PRESSAVG: 230440 -119.258 -112.217 9.45252 -113.427 -104.752 -45.9792 -14.9815 -32.1027 273.306 GPRESSAVG: 230440 -119.594 -108.616 5.58463 -119.316 -101.816 -49.4579 -15.8413 -30.9129 268.992 TIMING: 230440 CPU: 698.646, 0.00290235/step Wall: 698.646, 0.00290235/step, 0.217322 hours remaining, 205.492188 MB of memory in use. ENERGY: 230440 735.0427 2085.2278 1999.7440 133.2735 -205924.2745 17743.2882 119.0432 0.0000 34339.7915 -148768.8636 299.8979 -183108.6551 -148674.1478 301.0449 -52.3734 -19.6302 557788.4898 16.4320 15.8606 PRESSURE: 230480 -254.406 -23.0284 69.4917 79.0994 -416.612 -136.736 157.61 -84.1675 116.16 GPRESSURE: 230480 -185.967 -27.5212 -27.0591 133.593 -338.266 -171.957 177.57 -51.1683 67.7249 PRESSAVG: 230480 0.289681 -74.148 -24.3651 -9.94271 -81.3285 -18.8935 11.267 30.216 81.7047 GPRESSAVG: 230480 2.95775 -68.9319 -25.4013 -1.77348 -77.4514 -16.0257 18.581 35.4628 75.4654 TIMING: 230480 CPU: 698.763, 0.00291381/step Wall: 698.763, 0.00291381/step, 0.218147 hours remaining, 205.492188 MB of memory in use. ENERGY: 230480 743.0698 2034.4246 1983.0515 112.1275 -205489.9355 17488.7929 107.1604 0.0000 34187.2474 -148834.0613 298.5657 -183021.3087 -148737.2469 299.6917 -184.9527 -152.1694 558233.2161 0.2220 0.3239 PRESSURE: 230520 -320.302 160.068 33.8831 260.898 102.286 36.4056 212.756 99.8336 96.2478 GPRESSURE: 230520 -342.046 42.0119 -17.34 276.235 153.688 24.1962 287.409 111.223 164.873 PRESSAVG: 230520 -68.2928 -72.0702 -74.6687 35.8984 -64.7509 -37.2065 72.7359 1.5588 71.7663 GPRESSAVG: 230520 -69.0835 -83.5692 -79.5665 42.142 -70.2379 -30.1397 73.8942 -3.2537 79.0682 TIMING: 230520 CPU: 698.881, 0.00294449/step Wall: 698.881, 0.00294449/step, 0.220412 hours remaining, 205.492188 MB of memory in use. ENERGY: 230520 720.1758 2069.5920 2002.4616 118.5628 -206069.4422 17816.0200 104.7107 0.0000 34316.9988 -148920.9206 299.6989 -183237.9194 -148818.6424 298.6360 -40.5893 -7.8285 557256.8831 -20.4258 -20.0844 PRESSURE: 230560 -155.725 -355.16 -88.1291 -257.433 -315.815 -9.70403 52.823 -37.6085 -19.331 GPRESSURE: 230560 -94.9093 -335.756 -81.21 -221.217 -278.713 11.7571 87.9433 -41.4109 -17.6464 PRESSAVG: 230560 -83.9299 -99.3199 -127.638 -1.1456 75.6671 -39.7215 40.6111 1.72851 56.1119 GPRESSAVG: 230560 -87.3612 -90.3763 -123.068 -0.194806 82.9312 -40.075 36.1199 5.74107 51.3901 TIMING: 230560 CPU: 698.998, 0.00292918/step Wall: 698.998, 0.00292918/step, 0.219233 hours remaining, 205.492188 MB of memory in use. ENERGY: 230560 742.1470 1989.1138 2008.5545 115.1285 -205662.0494 17524.6554 104.5980 0.0000 34235.2226 -148942.6297 298.9847 -183177.8524 -148841.3061 299.5862 -163.6237 -130.4227 557405.5583 15.9497 15.6533 PRESSURE: 230600 -54.187 -73.7569 -45.8664 -3.69932 -100.939 62.5739 35.1842 -18.1447 -247.537 GPRESSURE: 230600 -1.23875 -48.8003 -56.3112 -1.89285 -92.0091 62.5731 87.6586 -18.3221 -203.181 PRESSAVG: 230600 13.8346 -96.024 -108.553 -19.4253 62.3659 -59.3661 6.16523 -113.077 -126.616 GPRESSAVG: 230600 11.5336 -91.8708 -115.462 -32.1542 54.9946 -62.2996 10.6222 -108.107 -117.96 TIMING: 230600 CPU: 699.115, 0.00293071/step Wall: 699.115, 0.00293071/step, 0.219315 hours remaining, 205.492188 MB of memory in use. ENERGY: 230600 774.8993 2063.9633 1978.0871 116.5210 -205859.4669 17576.5056 111.8688 0.0000 34243.1724 -148994.4495 299.0541 -183237.6218 -148897.3942 299.0919 -134.2209 -98.8097 556339.4249 -16.8051 -17.1438 PRESSURE: 230640 -18.4616 -121.546 0.425627 -90.134 20.4234 -149.496 -16.948 -129.792 -113.371 GPRESSURE: 230640 -42.6695 -150.9 -31.6678 -84.9619 47.1864 -131.847 -53.0808 -91.4964 -12.1606 PRESSAVG: 230640 106.749 -67.507 -63.1993 -5.67359 90.0513 -75.0888 -20.3566 -127.778 -252.692 GPRESSAVG: 230640 110.424 -64.6531 -54.4263 -5.99361 95.9613 -72.7867 -29.1429 -128.995 -263.171 TIMING: 230640 CPU: 699.232, 0.00293951/step Wall: 699.232, 0.00293951/step, 0.219941 hours remaining, 205.492188 MB of memory in use. ENERGY: 230640 727.0687 2018.0118 1969.9597 111.8774 -205865.6613 17605.8441 107.9849 0.0000 34318.9751 -149005.9395 299.7161 -183324.9147 -148906.5540 298.9870 -37.1366 -2.5479 556615.2499 -18.6305 -18.9286 PRESSURE: 230680 16.1282 110.915 119.528 109.339 114.646 -230.308 20.6087 -122.613 -23.6002 GPRESSURE: 230680 25.7387 77.6024 27.3543 109.975 174.932 -186.384 108.326 -141.791 2.92779 PRESSAVG: 230680 -55.8068 136.095 79.9289 142.197 57.8286 -28.1625 17.5468 44.2752 90.5641 GPRESSAVG: 230680 -55.0145 119.548 79.8171 156.493 51.9881 -30.69 24.0939 34.0804 96.1916 TIMING: 230680 CPU: 699.349, 0.00291394/step Wall: 699.349, 0.00291394/step, 0.217995 hours remaining, 205.492188 MB of memory in use. ENERGY: 230680 733.8314 2068.7104 1985.7831 113.6940 -206408.0555 17904.5082 113.2263 0.0000 34394.3399 -149093.9621 300.3743 -183488.3020 -149001.2601 299.6569 35.7246 67.8660 555992.6442 30.8620 31.0551 PRESSURE: 230720 390.003 85.4699 37.9933 44.1102 -12.8845 -251.705 -44.6062 -76.5354 -98.2412 GPRESSURE: 230720 401.874 -14.8578 -6.84076 45.8346 49.004 -280.069 -84.9503 -88.3051 -78.8305 PRESSAVG: 230720 -36.0804 11.9004 5.20746 1.51504 15.2337 -249.463 -91.7504 -111.599 -29.9265 GPRESSAVG: 230720 -42.8015 12.1653 6.70905 -7.22405 21.6687 -241.356 -101.167 -112.757 -30.3456 TIMING: 230720 CPU: 699.464, 0.0028844/step Wall: 699.464, 0.0028844/step, 0.215753 hours remaining, 205.492188 MB of memory in use. ENERGY: 230720 723.8397 2076.9953 1981.9788 117.6338 -206171.8494 17742.1385 117.8411 0.0000 34288.6564 -149122.7657 299.4514 -183411.4221 -149025.4614 299.7373 92.9590 124.0157 556385.4966 -16.9244 -17.1595 PRESSURE: 230760 -44.395 85.3108 114.946 -6.1994 7.66476 59.2564 40.4105 183.768 -40.917 GPRESSURE: 230760 -14.7267 144.054 92.6713 31.5015 77.9533 21.1893 118.957 155.465 -34.1774 PRESSAVG: 230760 41.7209 163.083 107.641 84.1317 40.2049 -134.003 25.3904 24.7379 -188.269 GPRESSAVG: 230760 46.2334 169.514 100.048 81.983 43.9981 -139.693 33.0369 27.708 -198.174 TIMING: 230760 CPU: 699.581, 0.00292234/step Wall: 699.581, 0.00292234/step, 0.218558 hours remaining, 205.492188 MB of memory in use. ENERGY: 230760 724.4860 2034.1733 2003.2529 109.8058 -206069.3600 17662.1077 107.4054 0.0000 34427.3868 -149000.7422 300.6629 -183428.1289 -148905.4341 299.1416 -25.8824 9.6831 557080.4142 -35.4479 -35.9807 PRESSURE: 230800 -33.1877 171.933 -68.2756 199.097 277.716 -129.406 -73.4495 -15.0385 2.30378 GPRESSURE: 230800 15.7968 219.65 -91.3456 44.7785 301.66 -135.453 -65.7048 63.3746 25.0503 PRESSAVG: 230800 -28.4186 160.899 31.1938 118.442 145.049 -53.749 0.745228 67.2438 -33.301 GPRESSAVG: 230800 -29.6186 163.964 21.1394 116.904 139.484 -58.8248 5.04188 74.9409 -27.2645 TIMING: 230800 CPU: 699.698, 0.0029188/step Wall: 699.698, 0.0029188/step, 0.218261 hours remaining, 205.492188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230800 708.4078 2052.9135 1971.8529 105.2390 -206400.2577 17925.6797 101.3373 0.0000 34516.4898 -149018.3377 301.4411 -183534.8275 -148915.8169 300.5434 82.2774 114.1691 556574.7705 27.7766 27.5338 PRESSURE: 230840 -81.9316 -142.538 -200.611 -20.876 81.6649 -25.9331 -144.093 -2.77287 -71.1353 GPRESSURE: 230840 -43.1916 -130.308 -176.344 46.3872 126.712 -59.6179 -148.338 14.8335 -46.6581 PRESSAVG: 230840 -52.6436 -93.9863 -73.0335 -12.6116 25.7723 -96.7325 -49.2011 -25.5767 23.2396 GPRESSAVG: 230840 -57.5723 -101.867 -66.5547 -7.13432 25.5675 -92.6085 -55.3504 -29.1141 28.1757 TIMING: 230840 CPU: 699.815, 0.00291427/step Wall: 699.815, 0.00291427/step, 0.21789 hours remaining, 205.492188 MB of memory in use. ENERGY: 230840 735.7005 2090.3575 1966.9691 108.4101 -205834.8334 17711.1274 106.4215 0.0000 34062.8652 -149052.9822 297.4795 -183115.8473 -148959.9616 299.6113 -23.8007 12.2876 556274.8213 -1.2106 -1.2764 PRESSURE: 230880 96.6394 -193.44 -19.7455 -88.7436 112.866 130.943 111.295 71.6158 137.38 GPRESSURE: 230880 147.089 -199.014 -27.9267 -58.5485 98.1314 142.177 45.5065 107.532 200.964 PRESSAVG: 230880 76.1575 -184.507 -105.041 -63.5712 -16.2919 -18.9858 -9.6557 -39.4481 -73.9486 GPRESSAVG: 230880 80.9721 -178.254 -92.0982 -65.6476 -17.9145 -24.4646 -15.7687 -43.4843 -76.466 TIMING: 230880 CPU: 699.931, 0.00291134/step Wall: 699.931, 0.00291134/step, 0.217639 hours remaining, 205.492188 MB of memory in use. ENERGY: 230880 760.4783 2083.5133 1980.4292 109.5493 -206303.4694 17923.6927 107.7557 0.0000 34276.2855 -149061.7655 299.3433 -183338.0509 -148973.0160 298.6303 115.6286 148.7282 555371.5788 -4.6943 -4.4695 PRESSURE: 230920 247.05 -40.8262 -1.73543 80.685 104.969 107.496 153.337 -7.54948 -178.683 GPRESSURE: 230920 244.782 -78.8544 -60.0491 33.7454 152.024 152.314 251.113 -52.8045 -127.023 PRESSAVG: 230920 -6.4263 -126.57 -126.188 -14.8572 105.822 12.6584 19.1841 -81.8716 -74.5117 GPRESSAVG: 230920 -7.64326 -132.34 -132.607 -10.9563 103.575 18.5895 24.0994 -76.6591 -71.9055 TIMING: 230920 CPU: 700.047, 0.00290287/step Wall: 700.047, 0.00290287/step, 0.216974 hours remaining, 205.496094 MB of memory in use. ENERGY: 230920 762.1371 2031.6953 1961.5642 114.5077 -206276.3005 17881.9228 105.5212 0.0000 34253.0952 -149165.8570 299.1408 -183418.9522 -149070.3216 299.1429 57.7786 89.9278 556028.2701 8.2948 8.0088 PRESSURE: 230960 390.633 6.54456 -97.5206 39.8333 204.275 -92.9928 1.44379 -180.296 46.3629 GPRESSURE: 230960 411.756 -47.0537 -93.8669 39.0809 241.003 -73.0035 5.2676 -132.272 77.183 PRESSAVG: 230960 153.581 -137.429 -22.1205 -52.1174 -4.87983 -48.7844 111.609 -158.112 -212.642 GPRESSAVG: 230960 153.106 -135.827 -21.9154 -58.8942 -3.23919 -50.9083 120.154 -151.992 -215.02 TIMING: 230960 CPU: 700.165, 0.00294509/step Wall: 700.165, 0.00294509/step, 0.220096 hours remaining, 205.496094 MB of memory in use. ENERGY: 230960 709.1267 2040.1759 2000.5337 121.8719 -206411.3926 18156.3016 104.0057 0.0000 34171.7826 -149107.5945 298.4307 -183279.3770 -149009.7874 297.8956 213.7572 243.3140 555743.3416 -21.3134 -21.7177 PRESSURE: 231000 113.763 6.96538 -158.65 21.1171 65.4341 36.7632 -56.2777 16.1986 30.1296 GPRESSURE: 231000 166.626 -5.03677 -161.505 0.686761 122.452 30.0004 -38.2508 -44.506 5.98839 PRESSAVG: 231000 211.72 -33.1697 -147.911 -25.5813 55.7671 30.7453 -57.7885 -33.8712 -99.8435 GPRESSAVG: 231000 216.033 -31.348 -159.892 -24.7734 51.7044 32.1128 -53.4563 -42.4002 -99.7345 TIMING: 231000 CPU: 700.282, 0.00293373/step Wall: 700.282, 0.00293373/step, 0.219215 hours remaining, 205.496094 MB of memory in use. ENERGY: 231000 735.8509 2039.2810 1980.4038 116.2420 -206505.7021 18166.9991 110.2014 0.0000 34318.5515 -149038.1722 299.7124 -183356.7237 -148937.2949 299.0021 69.7755 98.3555 556648.3457 55.8814 56.0009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 231000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 231000 WRITING COORDINATES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 231000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 231040 116.998 195.661 -106.12 218.713 -146.27 20.2761 -100.104 41.4277 -174.384 GPRESSURE: 231040 126.367 87.8604 -17.2684 189.807 -58.5923 -5.31321 -74.296 91.2485 -175.921 PRESSAVG: 231040 32.9003 83.9679 -115.43 119.592 -8.98306 18.9345 -37.9127 26.269 -128.364 GPRESSAVG: 231040 33.4895 93.2226 -106.494 112.297 -1.58804 15.5295 -43.3404 24.3595 -135.821 TIMING: 231040 CPU: 700.705, 0.0105575/step Wall: 700.705, 0.0105575/step, 0.78876 hours remaining, 205.496094 MB of memory in use. ENERGY: 231040 760.4228 2025.9932 2002.3699 123.2802 -206416.3934 18003.0035 114.6592 0.0000 34411.5311 -148975.1335 300.5245 -183386.6646 -148887.2029 299.9506 -67.8855 -36.0488 556716.0403 -34.8156 -34.6397 PRESSURE: 231080 -162.969 26.2183 49.6013 4.65046 196.556 -88.2315 -49.7734 -75.2854 48.7359 GPRESSURE: 231080 -93.7109 -86.3488 -3.81755 70.6121 206.299 -75.2585 7.35802 -84.2358 63.7831 PRESSAVG: 231080 130.418 25.1782 -35.9226 30.3689 18.3878 -47.0639 -92.1572 -11.0699 -124.272 GPRESSAVG: 231080 124.523 15.4096 -26.1292 41.8693 15.8072 -48.0297 -90.2222 -17.8528 -114.919 TIMING: 231080 CPU: 700.82, 0.00289435/step Wall: 700.82, 0.00289435/step, 0.216208 hours remaining, 205.496094 MB of memory in use. ENERGY: 231080 682.7056 2031.3375 1990.3593 113.2254 -205957.5887 17721.4179 104.8065 0.0000 34323.9453 -148989.7913 299.7596 -183313.7366 -148890.0633 300.1953 27.4410 58.7905 557269.8428 8.1779 8.4703 PRESSURE: 231120 -77.9704 -7.41031 61.8062 -13.4649 -253.897 118.63 -106.972 57.6109 -231.216 GPRESSURE: 231120 -55.7594 -85.7147 130 10.7032 -267.16 160.918 -104.837 109.24 -125.746 PRESSAVG: 231120 -124.643 110.616 128.078 90.8085 -61.0623 31.6143 -11.7705 -0.123232 122.81 GPRESSAVG: 231120 -121.022 114.193 123.8 86.1016 -66.3446 42.5261 -18.3336 -4.19269 124.27 TIMING: 231120 CPU: 700.935, 0.00286984/step Wall: 700.935, 0.00286984/step, 0.214345 hours remaining, 205.496094 MB of memory in use. ENERGY: 231120 761.3330 2012.2275 1974.4031 118.7619 -205883.8363 17717.4315 113.4451 0.0000 34222.0160 -148964.2183 298.8694 -183186.2343 -148868.8991 298.7630 -187.6944 -149.5552 558335.1822 -20.9651 -21.0320 PRESSURE: 231160 106.09 61.8814 210.458 33.8943 96.603 112.706 68.8465 43.5053 129.6 GPRESSURE: 231160 87.6533 76.6114 186.375 71.0707 138.078 167.166 84.9644 -19.0911 203.875 PRESSAVG: 231160 67.6285 14.7401 86.6398 -7.23027 36.3625 67.2336 -76.6875 -9.26348 -138.207 GPRESSAVG: 231160 62.3224 7.08569 89.0818 -12.7283 43.3974 67.4601 -71.2051 -2.78966 -140.4 TIMING: 231160 CPU: 701.051, 0.00289902/step Wall: 701.051, 0.00289902/step, 0.216493 hours remaining, 205.496094 MB of memory in use. ENERGY: 231160 716.6806 2063.4287 1971.7966 113.0115 -205967.9395 17922.3320 100.8282 0.0000 34233.2323 -148846.6296 298.9673 -183079.8619 -148750.7316 298.8221 110.7644 143.2020 558646.9169 -11.4055 -11.5600 PRESSURE: 231200 -176.487 311.623 -54.4683 257.89 35.9415 133.017 -69.4914 105.525 -153.139 GPRESSURE: 231200 -121.992 375.216 43.6177 255.823 33.8491 124.857 -36.231 80.072 -103.983 PRESSAVG: 231200 88.5145 147.733 83.4623 111.421 104.34 132.287 6.57988 76.0553 -84.222 GPRESSAVG: 231200 90.8473 141.936 81.5826 118.391 101.599 136.383 10.1268 77.5103 -84.3122 TIMING: 231200 CPU: 701.166, 0.00286799/step Wall: 701.166, 0.00286799/step, 0.214143 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: 231200 717.9607 2108.7664 1971.6981 104.3910 -206026.4279 17866.7744 118.6262 0.0000 34184.9331 -148953.2780 298.5455 -183138.2111 -148863.7724 298.8802 -97.8946 -64.0422 559282.1895 36.2108 36.0448 PRESSURE: 231240 -291.069 11.3419 -41.1235 -43.9601 -143.327 -53.9043 12.0345 -76.8441 -278.385 GPRESSURE: 231240 -270.808 41.9799 -22.9852 -57.7546 -82.9987 -30.3244 18.4856 -19.9129 -254.42 PRESSAVG: 231240 -207.765 81.5378 -60.3274 26.2594 120.129 10.8745 -38.8304 -2.192 30.7487 GPRESSAVG: 231240 -208.12 91.9938 -64.5191 22.5717 119.855 -5.41985 -37.0025 3.36827 30.3275 TIMING: 231240 CPU: 701.282, 0.00291315/step Wall: 701.282, 0.00291315/step, 0.217483 hours remaining, 205.496094 MB of memory in use. ENERGY: 231240 736.5241 2041.9587 1985.3727 111.4818 -205901.5835 17706.0931 119.0398 0.0000 34192.2535 -149008.8599 298.6095 -183201.1134 -148908.1291 298.5513 -237.5937 -202.7424 558883.7069 -18.9624 -19.3126 PRESSURE: 231280 75.5864 85.4072 -96.9239 38.0154 189.725 -153.132 -62.5995 -85.0741 15.221 GPRESSURE: 231280 121.004 140.404 -157.248 -14.7391 203.364 -150.468 20.9307 -99.2152 52.7092 PRESSAVG: 231280 28.1351 -26.8657 44.5456 -72.6548 -20.0712 -124.236 90.5633 -105.8 -141.958 GPRESSAVG: 231280 28.2989 -30.5347 43.6672 -63.6203 -21.7433 -114.656 79.3735 -107.211 -139.697 TIMING: 231280 CPU: 701.399, 0.00291557/step Wall: 701.399, 0.00291557/step, 0.217631 hours remaining, 205.496094 MB of memory in use. ENERGY: 231280 707.7545 2097.8763 1964.0312 99.0494 -206008.6611 17783.0028 114.7497 0.0000 34310.2895 -148931.9077 299.6403 -183242.1972 -148841.1739 298.6149 93.5109 125.6924 558338.4024 -44.6314 -44.3806 PRESSURE: 231320 116.723 -203.907 0.587968 -247.593 -164.379 -221.196 12.5839 -118.381 -331.951 GPRESSURE: 231320 118.73 -150.403 -9.54343 -202.108 -82.6505 -142.755 1.76558 -73.8405 -311.313 PRESSAVG: 231320 148.176 11.3556 -103.151 -42.5603 30.1877 -69.0618 -70.6851 28.7252 -98.794 GPRESSAVG: 231320 149.283 11.8021 -101.116 -45.5921 32.7933 -69.9335 -76.552 27.3967 -102.232 TIMING: 231320 CPU: 701.514, 0.00287699/step Wall: 701.514, 0.00287699/step, 0.214719 hours remaining, 205.496094 MB of memory in use. ENERGY: 231320 713.3067 2064.4622 1961.2621 117.0540 -206016.3123 17924.9219 112.8031 0.0000 34176.3617 -148946.1406 298.4707 -183122.5023 -148845.8318 298.6739 -126.5355 -91.7447 559191.9681 26.5231 26.6148 PRESSURE: 231360 -222.653 78.3461 -175.553 67.6098 -240.32 -202.297 -142.402 -127.486 -216.917 GPRESSURE: 231360 -194.937 62.0511 -111.687 82.9896 -206.759 -173.616 -133.159 -153.882 -179.494 PRESSAVG: 231360 -110.171 -54.9775 -77.9589 -80.6709 -61.8121 -209.035 -54.1765 -126.486 -13.2024 GPRESSAVG: 231360 -114.064 -60.1078 -80.4861 -76.8757 -62.4379 -213.222 -46.5477 -122.658 -7.80263 TIMING: 231360 CPU: 701.629, 0.00286537/step Wall: 701.629, 0.00286537/step, 0.213821 hours remaining, 205.496094 MB of memory in use. ENERGY: 231360 752.4240 2107.7001 1972.3155 104.5438 -206089.3214 17752.6652 103.8398 0.0000 34293.7397 -149002.0932 299.4958 -183295.8329 -148905.4939 298.4364 -226.6300 -193.7302 560032.1134 -61.7283 -61.4350 PRESSURE: 231400 94.3724 -130.775 -122.556 -158.516 -8.12303 117.166 -93.8069 93.1691 -185.311 GPRESSURE: 231400 153.568 -137.159 -44.7929 -200.612 56.232 105.416 -76.0452 107.689 -207.3 PRESSAVG: 231400 7.16118 -43.3151 -139.223 -55.1833 -88.036 -1.12821 -103.908 30.0341 -21.9045 GPRESSAVG: 231400 8.61422 -44.4483 -144.54 -63.6364 -85.3789 -7.91182 -106.197 36.5649 -26.259 TIMING: 231400 CPU: 701.744, 0.00288641/step Wall: 701.744, 0.00288641/step, 0.215358 hours remaining, 205.496094 MB of memory in use. ENERGY: 231400 749.4421 2060.5377 1966.3052 112.1178 -206109.7320 17922.3050 106.2209 0.0000 34196.9232 -148995.8803 298.6502 -183192.8034 -148901.2877 298.2436 -33.0205 0.8334 559639.1271 -34.2597 -34.3412 PRESSURE: 231440 -150.485 129.726 -139.117 35.6019 -135.507 289.651 -122.439 132.408 -487.114 GPRESSURE: 231440 -134.071 185.411 -140.799 116.288 -115.168 297.186 -104.538 258.409 -416.276 PRESSAVG: 231440 37.3339 0.991164 -50.3691 -57.5085 82.3515 201.867 -19.8416 104.604 -77.382 GPRESSAVG: 231440 37.3073 11.5247 -37.1066 -61.8426 79.0064 211.517 -17.8844 96.7103 -72.7046 TIMING: 231440 CPU: 701.86, 0.00288962/step Wall: 701.86, 0.00288962/step, 0.215566 hours remaining, 205.496094 MB of memory in use. ENERGY: 231440 712.8774 2062.4351 1986.2561 116.1697 -205691.3481 17625.4529 106.5921 0.0000 34094.1980 -148987.3668 297.7531 -183081.5648 -148892.7418 299.2719 -257.7019 -221.8387 560030.8509 14.1011 14.5364 PRESSURE: 231480 -51.4246 -23.418 122.464 -109.099 137.605 -104.523 42.7879 -279.829 164.465 GPRESSURE: 231480 -46.3407 -35.5312 159.095 -139.119 206.881 -181.786 32.7944 -168.098 200.109 PRESSAVG: 231480 -93.3492 39.0041 47.937 -55.7383 97.8656 112.617 29.2936 -56.5146 -31.4716 GPRESSAVG: 231480 -83.6428 34.6853 46.5239 -54.4552 95.7101 114.004 24.3432 -65.9901 -39.3462 TIMING: 231480 CPU: 701.976, 0.00289412/step Wall: 701.976, 0.00289412/step, 0.215869 hours remaining, 205.496094 MB of memory in use. ENERGY: 231480 715.9289 2092.6580 1980.7361 108.6193 -206249.6266 17946.7189 109.4157 0.0000 34204.4910 -149091.0587 298.7163 -183295.5498 -148990.4103 299.3033 83.5485 120.2164 558548.8113 -8.9851 -9.0930 PRESSURE: 231520 14.0368 -81.0577 207.841 -158.85 131.172 260.339 63.9529 214.932 -208.884 GPRESSURE: 231520 44.5077 -54.4514 179.916 -110.761 155.875 238.363 -5.65011 201.601 -158.357 PRESSAVG: 231520 52.2103 30.581 137.295 -52.6372 62.0332 164.439 17.5012 35.534 -47.6472 GPRESSAVG: 231520 45.998 35.7653 129.456 -59.9988 61.7292 159.121 23.9411 43.1109 -40.8397 TIMING: 231520 CPU: 702.091, 0.0028897/step Wall: 702.091, 0.0028897/step, 0.215508 hours remaining, 205.496094 MB of memory in use. ENERGY: 231520 728.6783 2065.2114 1971.0331 104.8783 -206319.0018 17921.0397 107.8616 0.0000 34336.7807 -149083.5186 299.8716 -183420.2993 -148990.3457 299.5137 -21.2249 14.0086 559246.3068 22.1988 22.2959 PRESSURE: 231560 139.873 43.4906 145.439 -19.2562 0.3317 -282.852 9.58441 -149.198 -89.1645 GPRESSURE: 231560 155.8 23.0102 156.558 14.4087 85.8913 -167.122 -6.11256 -132.782 -96.9662 PRESSAVG: 231560 48.1435 46.5383 72.1433 -29.6336 22.8734 -68.5494 -86.1743 -17.332 -111.86 GPRESSAVG: 231560 40.1591 43.6707 73.5643 -5.4087 32.5523 -59.1459 -87.7469 -18.7266 -114.09 TIMING: 231560 CPU: 702.206, 0.00286678/step Wall: 702.206, 0.00286678/step, 0.213766 hours remaining, 205.496094 MB of memory in use. ENERGY: 231560 709.4641 2068.3769 1966.1147 114.7944 -206272.0125 17909.5488 108.7689 0.0000 34211.3374 -149183.6072 298.7761 -183394.9447 -149096.2698 299.0833 17.0134 48.2416 558154.9078 -13.6143 -13.7929 PRESSURE: 231600 -88.8533 -73.9843 70.8087 -60.9133 151.21 -411.082 57.5648 -186.662 21.8488 GPRESSURE: 231600 -12.3678 -107.978 64.0355 -0.775764 142.809 -409.435 128.165 -244.594 56.7551 PRESSAVG: 231600 41.6282 -29.8867 103.921 -52.7206 53.3585 -294.822 25.3072 -99.0099 -76.3531 GPRESSAVG: 231600 43.6814 -23.4449 99.8095 -69.5448 50.5551 -294.867 32.2791 -107.34 -74.9273 TIMING: 231600 CPU: 702.322, 0.00289218/step Wall: 702.322, 0.00289218/step, 0.215628 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: 231600 728.3497 2122.5729 1966.4975 132.3570 -206328.3470 17985.4467 120.2412 0.0000 34160.5658 -149112.3162 298.3327 -183272.8819 -149010.8692 297.8890 28.0685 62.3989 557759.2355 6.2112 6.4364 PRESSURE: 231640 148.993 -20.3162 35.437 25.4741 -107.178 -367.17 76.344 -205.976 -105.323 GPRESSURE: 231640 229.09 -120.835 33.1387 46.1715 -87.4994 -369.428 190.119 -144.051 -94.1593 PRESSAVG: 231640 180.977 69.3192 17.9533 103.218 -73.6067 -330.058 50.2887 -126.94 -42.7772 GPRESSAVG: 231640 184.217 58.9411 25.9598 107.902 -75.36 -343.352 40.2582 -110.182 -45.5161 TIMING: 231640 CPU: 702.437, 0.00288095/step Wall: 702.437, 0.00288095/step, 0.214759 hours remaining, 205.496094 MB of memory in use. ENERGY: 231640 746.5980 2123.8104 1948.3482 116.9233 -206317.0451 17979.0423 116.1295 0.0000 34227.3703 -149058.8229 298.9161 -183286.1932 -148959.2784 298.9984 -21.1693 15.8105 557670.6928 21.5312 21.1137 PRESSURE: 231680 -99.9855 -77.956 13.9962 -6.29129 -162.643 126.294 50.2284 73.5011 -188.942 GPRESSURE: 231680 -63.9268 -82.8493 83.2763 42.1231 -165.254 143.63 7.58215 96.0775 -114.168 PRESSAVG: 231680 143.525 -14.2162 24.486 36.9556 -124 -46.9547 62.3325 11.2386 -47.7252 GPRESSAVG: 231680 148.029 -11.637 35.7594 51.4465 -129.794 -39.7755 60.4115 11.048 -45.2 TIMING: 231680 CPU: 702.552, 0.00287621/step Wall: 702.552, 0.00287621/step, 0.214374 hours remaining, 205.496094 MB of memory in use. ENERGY: 231680 716.8606 2088.4701 1982.3879 116.8760 -206243.5952 17912.2463 109.3628 0.0000 34222.6612 -149094.7304 298.8750 -183317.3916 -149006.3314 299.3580 -150.5233 -114.4494 557644.5269 -9.4001 -8.9884 PRESSURE: 231720 6.20127 32.0948 -102.53 121.6 -205.555 64.9526 -118.118 -187.792 -95.2631 GPRESSURE: 231720 29.2428 -54.8744 -142.752 111.422 -116.143 83.5163 -63.386 -158.817 -107.721 PRESSAVG: 231720 83.8946 -22.9969 -37.4943 62.1039 -45.9981 138.336 -31.0497 -28.1378 -12.4022 GPRESSAVG: 231720 80.4005 -20.822 -47.1766 51.0855 -39.9817 134.712 -25.198 -34.5657 -15.9575 TIMING: 231720 CPU: 702.666, 0.00285246/step Wall: 702.666, 0.00285246/step, 0.212572 hours remaining, 205.496094 MB of memory in use. ENERGY: 231720 743.0193 2111.4346 1964.3713 107.7460 -206443.0362 17902.2961 117.1321 0.0000 34356.0983 -149140.9384 300.0404 -183497.0368 -149041.5463 299.1005 -98.2057 -64.8737 557037.4933 8.4981 8.1538 PRESSURE: 231760 -4.47349 11.458 -42.3135 51.2881 59.6558 328.57 -27.8282 117.505 -231.162 GPRESSURE: 231760 27.2569 -11.4659 12.1301 28.2792 58.4491 289.381 -31.2035 94.0521 -163.215 PRESSAVG: 231760 0.280029 -41.4265 -100.656 30.0202 -0.911051 142.123 -90.9492 -108.077 -4.97699 GPRESSAVG: 231760 -1.31677 -35.7356 -98.7639 18.2054 -9.85675 133.437 -92.7325 -102.563 4.73217 TIMING: 231760 CPU: 702.782, 0.00289694/step Wall: 702.782, 0.00289694/step, 0.215854 hours remaining, 205.496094 MB of memory in use. ENERGY: 231760 727.3876 2041.3067 1959.2278 124.1371 -206472.2688 17955.6175 120.9764 0.0000 34344.7635 -149198.8522 299.9414 -183543.6157 -149095.9130 299.5797 -58.6598 -25.8362 557461.8289 -1.8693 -2.1471 PRESSURE: 231800 -132.735 17.8063 52.4717 -19.2147 64.7322 157.09 40.0269 60.3603 11.1226 GPRESSURE: 231800 -73.9357 74.3706 89.0719 -101.434 98.0269 161.46 37.1136 34.6206 28.499 PRESSAVG: 231800 126.062 25.8183 14.81 22.6698 74.6035 164.503 27.0877 6.90551 -88.1286 GPRESSAVG: 231800 121.431 25.1823 11.9974 23.751 86.0431 175.366 30.5685 -8.47126 -95.1903 TIMING: 231800 CPU: 702.898, 0.00289866/step Wall: 702.898, 0.00289867/step, 0.215951 hours remaining, 205.496094 MB of memory in use. ENERGY: 231800 722.8357 2056.8095 1979.4329 107.2956 -206562.4453 18078.3346 114.4203 0.0000 34330.3690 -149172.9478 299.8157 -183503.3168 -149076.1209 299.8967 -18.9601 17.5301 556757.3945 37.5123 37.4280 PRESSURE: 231840 -29.7138 222.088 97.8124 178.346 316.711 -169.406 10.9842 -170.976 -165.873 GPRESSURE: 231840 27.7991 345.53 93.7956 133.545 340.623 -136.334 21.2171 -152.62 -145.201 PRESSAVG: 231840 -8.6256 48.0626 82.5813 5.01605 55.7469 49.6122 26.9539 6.16923 -91.0721 GPRESSAVG: 231840 -1.06932 54.9448 82.2355 1.70895 52.9264 51.9722 31.0444 13.0644 -96.5378 TIMING: 231840 CPU: 703.012, 0.00284967/step Wall: 703.012, 0.00284966/step, 0.212268 hours remaining, 205.496094 MB of memory in use. ENERGY: 231840 711.7585 2049.0733 1953.5829 124.5248 -206326.9699 18163.2680 117.3202 0.0000 34085.5091 -149121.9331 297.6772 -183207.4422 -149032.8163 298.3167 40.3747 74.4069 556612.5263 -14.6503 -14.8935 PRESSURE: 231880 -117.121 78.2034 93.9692 89.7168 -83.3626 -13.7014 51.424 60.6538 -119.19 GPRESSURE: 231880 -48.833 46.8994 115.542 76.8766 -128.695 59.5 11.6272 21.6917 -49.4062 PRESSAVG: 231880 -82.1399 124.745 55.9377 102.46 177.84 -79.5289 -0.261735 -36.3656 -62.4414 GPRESSAVG: 231880 -85.3811 112.481 46.4383 107.324 176.519 -80.3572 2.66773 -30.2807 -59.5223 TIMING: 231880 CPU: 703.126, 0.00285776/step Wall: 703.126, 0.00285776/step, 0.21284 hours remaining, 205.496094 MB of memory in use. ENERGY: 231880 692.6967 2027.0436 1959.4412 122.7265 -205990.4459 17769.3625 109.6261 0.0000 34306.1694 -149003.3799 299.6043 -183309.5493 -148901.8450 298.3152 -106.5580 -75.6447 557841.2268 11.0861 10.5386 PRESSURE: 231920 -58.4078 -152.062 -42.0659 -55.8663 40.1803 103.267 -87.005 146.411 -273.501 GPRESSURE: 231920 -43.0489 -191.092 -55.5705 -4.34998 84.5274 26.903 -143.956 167.222 -237.875 PRESSAVG: 231920 13.8609 5.66176 87.6784 52.9111 49.6486 25.579 27.8332 92.2326 -32.3825 GPRESSAVG: 231920 13.5837 3.65369 93.7187 59.4224 50.0436 27.1193 20.7755 84.7078 -34.1171 TIMING: 231920 CPU: 703.24, 0.00285816/step Wall: 703.24, 0.00285816/step, 0.212838 hours remaining, 205.496094 MB of memory in use. ENERGY: 231920 704.8636 2067.1282 1978.7007 110.5606 -205880.6581 17830.3703 112.2312 0.0000 34087.6933 -148989.1101 297.6963 -183076.8034 -148890.6054 298.9660 -97.2429 -65.4655 558339.0679 10.3757 9.8368 PRESSURE: 231960 -93.7566 -21.7389 -111.907 96.961 183.417 197.978 -156.946 127.74 -81.1497 GPRESSURE: 231960 -48.3084 -48.6154 -226.641 67.4547 190.913 161.295 -180.247 223.673 -32.1493 PRESSAVG: 231960 -66.0753 -125.61 -158.949 -7.06867 45.1245 191.049 -198.187 167.408 -23.0186 GPRESSAVG: 231960 -61.3135 -119.892 -164.472 -10.2385 41.6435 196.857 -195.719 168.2 -22.6163 TIMING: 231960 CPU: 703.356, 0.0028919/step Wall: 703.356, 0.0028919/step, 0.215318 hours remaining, 205.496094 MB of memory in use. ENERGY: 231960 703.2052 2090.9642 1969.2639 124.2373 -205768.5323 17718.3722 113.3423 0.0000 34076.9849 -148972.1623 297.6028 -183049.1472 -148879.2615 299.2166 2.8369 36.8184 557494.6622 -14.6565 -14.0954 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 232000 WRITING COORDINATES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 232000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 232000 -157.324 -62.2945 -124.499 16.2865 12.6236 77.9479 -107.924 -43.9045 -131.39 GPRESSURE: 232000 -65.6767 -68.1764 -149.847 34.9593 23.3678 125.097 -49.2794 -121.154 -142.475 PRESSAVG: 232000 -57.2103 -66.2616 -138.594 28.8476 -14.6518 230.834 -165.956 129.143 7.76877 GPRESSAVG: 232000 -61.1278 -63.9717 -133.984 23.8395 -11.3395 218.481 -162.269 134.875 8.00037 TIMING: 232000 CPU: 703.53, 0.00435716/step Wall: 703.53, 0.00435715/step, 0.324366 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: 232000 706.9973 2020.8951 1971.0451 108.4598 -205939.4980 17728.9370 113.7119 0.0000 34236.9170 -149052.5348 298.9995 -183289.4518 -148959.0224 299.1240 -92.0302 -61.5945 558260.7985 -21.3644 -21.4890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 232000 PRESSURE: 232040 -122.65 56.1036 -93.5061 108.58 -177.608 68.9886 -34.9964 -41.1022 -8.69067 GPRESSURE: 232040 -81.8121 150.703 -176.411 28.6068 -165.497 86.076 -9.22181 -85.9694 27.2791 PRESSAVG: 232040 -103.497 -79.4389 -176.666 -16.4036 -84.3643 97.3693 -129.063 -28.3414 160.801 GPRESSAVG: 232040 -105.146 -85.1465 -182.206 -11.6615 -81.4915 106.743 -131.892 -37.8574 158.203 TIMING: 232040 CPU: 703.648, 0.00294999/step Wall: 703.648, 0.00294999/step, 0.219578 hours remaining, 205.496094 MB of memory in use. ENERGY: 232040 725.0433 2049.0757 1972.2767 114.0496 -206167.1263 17947.8947 114.8238 0.0000 34255.6715 -148988.2911 299.1633 -183243.9625 -148895.2882 299.6944 -102.9829 -73.3433 557992.9814 -9.0200 -9.4782 PRESSURE: 232080 -88.2215 -47.155 -54.9941 -7.1921 -326.695 109.663 -59.386 134.206 195.698 GPRESSURE: 232080 -24.8868 -6.08341 -52.9712 -35.0952 -309.901 80.2344 -60.469 162.523 203.319 PRESSAVG: 232080 75.1925 -61.7006 -53.1846 -16.9971 -291.659 36.3227 -26.6171 -9.86857 182.979 GPRESSAVG: 232080 77.6352 -55.2477 -41.2049 -7.41355 -298.93 34.0398 -31.3404 -9.85517 185.803 TIMING: 232080 CPU: 703.764, 0.00289622/step Wall: 703.764, 0.00289622/step, 0.215543 hours remaining, 205.496094 MB of memory in use. ENERGY: 232080 709.0967 2076.1150 1980.6391 102.2971 -206230.8565 17804.2127 112.3344 0.0000 34439.1389 -149007.0226 300.7656 -183446.1615 -148912.5926 299.6169 -73.0729 -43.8228 557284.7118 -11.1626 -11.8307 PRESSURE: 232120 -159.626 112.778 -118.689 89.08 -178.742 155.871 -166.972 192.889 95.8497 GPRESSURE: 232120 -96.6573 85.1942 -182.629 93.4232 -151.924 118.028 -73.6752 168.388 111.187 PRESSAVG: 232120 -106.866 12.4612 -125.954 24.1534 -20.2002 -45.0445 -145.896 -3.48897 189.328 GPRESSAVG: 232120 -111.4 6.83807 -124.502 13.729 -18.4117 -54.3484 -143.145 0.873036 193.788 TIMING: 232120 CPU: 703.88, 0.00288677/step Wall: 703.88, 0.00288677/step, 0.214808 hours remaining, 205.496094 MB of memory in use. ENERGY: 232120 706.3298 2035.8168 1973.7531 118.6941 -206103.2263 17914.6386 111.4894 0.0000 34261.4503 -148981.0542 299.2138 -183242.5045 -148878.4823 299.9445 -80.8395 -45.7983 557174.0633 20.7537 21.3254 PRESSURE: 232160 -175.766 -134.472 138.549 -207.42 -199.5 -229.781 98.4594 -65.4181 -152.992 GPRESSURE: 232160 -127.42 -67.4401 109.246 -156.634 -176.651 -234.446 -5.86381 -56.0832 -123.004 PRESSAVG: 232160 -12.9926 25.5651 -5.8643 -32.3319 -38.9885 -96.2641 -54.1976 18.2804 -33.6962 GPRESSAVG: 232160 -9.22241 26.8162 -12.7157 -31.8428 -40.3219 -99.9936 -57.8742 19.1965 -38.1539 TIMING: 232160 CPU: 703.997, 0.0029249/step Wall: 703.997, 0.0029249/step, 0.217613 hours remaining, 205.496094 MB of memory in use. ENERGY: 232160 724.8584 2004.5726 1978.2999 104.4129 -206007.4990 17815.7104 111.2867 0.0000 34346.0921 -148922.2660 299.9530 -183268.3581 -148826.1695 299.5841 -176.0859 -142.3581 557345.1499 -28.5591 -29.2327 PRESSURE: 232200 129.571 259.652 -129.503 144.615 -195.229 -2.22089 -145.051 185.485 -251.399 GPRESSURE: 232200 161.748 201.895 -100.789 230.07 -146.054 53.754 -133.662 139.876 -229.862 PRESSAVG: 232200 158.86 110.217 -18.8031 14.686 -50.3472 -128.416 -35.7248 40.9751 -58.9641 GPRESSAVG: 232200 159.995 106.5 -13.3715 11.5076 -48.2376 -122.642 -33.9623 41.0756 -63.5296 TIMING: 232200 CPU: 704.113, 0.00289981/step Wall: 704.113, 0.00289981/step, 0.215713 hours remaining, 205.496094 MB of memory in use. ENERGY: 232200 753.2923 2053.5690 1976.3369 107.0638 -206106.0240 18041.6897 104.8263 0.0000 34152.7045 -148916.5415 298.2641 -183069.2460 -148822.6271 298.8779 -105.6857 -71.3895 557509.4101 16.5161 16.0760 PRESSURE: 232240 -145.906 71.0464 11.7862 -40.2685 357.24 -217.606 -68.5862 -128.683 -85.4201 GPRESSURE: 232240 -116.777 108.148 42.6178 49.1742 409.7 -199.423 -144.203 -136.763 -64.4627 PRESSAVG: 232240 -43.015 112.216 -57.5026 -1.28701 79.4075 -119.236 -96.8666 25.1602 -7.09906 GPRESSAVG: 232240 -46.1894 119.389 -65.0837 -4.65828 78.2597 -116.772 -94.0293 22.8053 -3.01783 TIMING: 232240 CPU: 704.229, 0.0029111/step Wall: 704.229, 0.0029111/step, 0.216521 hours remaining, 205.507812 MB of memory in use. ENERGY: 232240 717.5756 1987.4693 1983.9954 105.4312 -205869.3348 17827.7383 107.3983 0.0000 34213.2149 -148926.5118 298.7925 -183139.7267 -148833.3795 299.4030 41.9716 76.1533 558188.4863 9.7645 9.6842 PRESSURE: 232280 9.48072 270.065 80.5152 140.981 242.925 -157.323 -54.0753 -116.495 -171.656 GPRESSURE: 232280 30.973 182.169 195.802 209.47 268.803 -131.612 -39.6494 -70.6694 -105.939 PRESSAVG: 232280 -70.1218 103.721 113.818 -16.4316 173.896 24.7945 1.28044 87.2547 -135.157 GPRESSAVG: 232280 -73.5926 101.437 119.766 -11.0904 172.039 18.5232 -5.27357 84.8419 -130.721 TIMING: 232280 CPU: 704.345, 0.00290784/step Wall: 704.345, 0.00290783/step, 0.216246 hours remaining, 205.507812 MB of memory in use. ENERGY: 232280 707.9623 2066.3083 1973.5479 128.5273 -205961.5060 17861.4789 116.8429 0.0000 34239.3627 -148867.4758 299.0209 -183106.8384 -148776.8170 299.2842 26.9164 64.6125 557905.8701 -10.4609 -10.7581 LDB: ============= START OF LOAD BALANCING ============== 707.756 LDB: ============== END OF LOAD BALANCING =============== 707.756 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 707.757 PRESSURE: 232320 -154.845 141.169 311.504 14.3901 -15.7421 84.8594 194.626 38.7634 -396.892 GPRESSURE: 232320 -168.963 133.158 267.928 -51.1982 104.134 117.327 174.03 -21.235 -396.571 PRESSAVG: 232320 -112.53 120.366 203.651 -20.5848 320.6 -66.4338 86.2032 -60.9157 -149.41 GPRESSAVG: 232320 -109.948 114.893 194.964 -16.9058 322.717 -61.2094 96.6776 -63.26 -154.443 TIMING: 232320 CPU: 704.465, 0.00298547/step Wall: 704.465, 0.00298547/step, 0.221986 hours remaining, 207.156250 MB of memory in use. ENERGY: 232320 734.1582 2051.2286 1981.7028 109.8135 -205745.2872 17521.8519 119.1017 0.0000 34387.0346 -148840.3959 300.3105 -183227.4305 -148742.3852 299.6735 -189.1599 -153.8000 558536.4794 19.5532 19.4418 PRESSURE: 232360 30.2698 6.64108 -12.4506 -7.66378 307.848 24.0378 4.45663 -38.5747 -5.70189 GPRESSURE: 232360 95.1099 78.8388 47.7355 -10.468 298.469 71.2347 51.775 -23.9792 53.9275 PRESSAVG: 232360 -66.0003 112.736 152.455 39.3315 149.678 85.7099 89.6054 25.1145 -25.1806 GPRESSAVG: 232360 -66.7032 116.065 164.649 32.5641 145.754 81.4954 85.6518 30.5251 -20.5123 TIMING: 232360 CPU: 704.581, 0.00290774/step Wall: 704.581, 0.00290774/step, 0.216174 hours remaining, 207.359375 MB of memory in use. ENERGY: 232360 727.3224 2035.8397 1985.5963 109.2718 -206338.5425 18058.4808 98.9599 0.0000 34508.6509 -148814.4207 301.3726 -183323.0715 -148724.4377 299.7477 110.8054 149.1689 557276.9397 19.4991 19.5128 LDB: ============= START OF LOAD BALANCING ============== 708.05 LDB: Largest compute 4827 load 0.028751 is 24.4% of average load 0.117620 LDB: Average compute 0.001717 is 1.5% of average load 0.117620 LDB: TIME 708.052 LOAD: AVG 0.11762 MAX 0.161598 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.359 MB LDB: TIME 708.052 LOAD: AVG 0.11762 MAX 0.161598 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: TIME 708.052 LOAD: AVG 0.11762 MAX 0.161598 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 708.054 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 708.058 PRESSURE: 232400 185.984 -45.819 15.4168 56.4124 -395.001 18.104 78.7447 16.3331 -242.925 GPRESSURE: 232400 177.333 -86.6254 18.0941 45.729 -337.801 54.4813 139.109 18.5658 -200.904 PRESSAVG: 232400 48.6575 -3.44774 -2.93328 45.3649 -0.430966 29.6246 55.0369 -6.00519 60.8147 GPRESSAVG: 232400 49.1102 -7.30849 -8.18977 48.7038 -0.315276 25.5363 44.6832 -0.125574 59.2175 TIMING: 232400 CPU: 704.707, 0.00315481/step Wall: 704.707, 0.00315481/step, 0.234508 hours remaining, 208.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 232400 743.5112 2025.7059 2008.5894 124.5146 -205982.4115 17728.9603 105.8193 0.0000 34337.6202 -148907.6906 299.8790 -183245.3108 -148809.4978 299.4672 -150.6476 -120.4573 558633.4004 36.3471 36.0042 PRESSURE: 232440 -152.486 113.868 -225.221 220.648 33.9033 -3.2905 -208.084 53.6031 -2.99933 GPRESSURE: 232440 -142.436 103.766 -155.515 166.93 53.6275 -106.208 -139.886 61.9489 76.7225 PRESSAVG: 232440 -20.7419 -78.4102 -76.6733 41.3463 -142.724 -19.8312 -27.7667 -5.07494 10.7527 GPRESSAVG: 232440 -24.4562 -74.1425 -81.4944 45.997 -140.402 -12.5221 -21.6258 -10.8787 12.7776 TIMING: 232440 CPU: 704.823, 0.00290452/step Wall: 704.823, 0.00290452/step, 0.215871 hours remaining, 208.257812 MB of memory in use. ENERGY: 232440 755.2798 2001.3344 1995.5591 131.0569 -206110.2729 17782.6001 104.8670 0.0000 34424.5781 -148914.9975 300.6384 -183339.5755 -148827.1077 299.1373 -40.5273 -4.0286 557434.5235 -50.9043 -50.6936 PRESSURE: 232480 -18.8318 4.30125 -137.799 83.1562 -73.0038 -246.386 -164.946 -51.6147 212.038 GPRESSURE: 232480 0.173147 11.4851 -160.746 129.292 -12.538 -282.497 -187.662 -52.5513 231.793 PRESSAVG: 232480 -11.7326 -20.3173 -82.4591 74.5923 -45.8604 -126.955 -98.0299 13.8753 65.7859 GPRESSAVG: 232480 -2.94096 -16.2003 -80.4666 62.7733 -44.4707 -129.308 -95.6624 16.3094 57.2708 TIMING: 232480 CPU: 704.939, 0.00289202/step Wall: 704.939, 0.00289202/step, 0.214909 hours remaining, 208.257812 MB of memory in use. ENERGY: 232480 742.6808 2016.8843 1988.3974 109.8915 -205950.1036 17872.1914 107.3488 0.0000 34119.4786 -148993.2308 297.9739 -183112.7094 -148896.2282 299.4014 40.0673 73.1425 557391.5801 2.7310 3.2864 PRESSURE: 232520 -339.744 -7.6451 143.781 32.6215 133.46 -92.9042 129.667 -96.4295 242.167 GPRESSURE: 232520 -230.268 -66.0132 88.6853 51.8297 86.4731 -178.358 172.916 -101.634 264.88 PRESSAVG: 232520 -86.5203 18.9216 -56.2289 76.9503 60.3327 -105.728 -68.1606 -0.931653 113.327 GPRESSAVG: 232520 -88.2521 13.1471 -56.6131 89.4205 55.3818 -105.977 -67.1553 -2.23032 118.874 TIMING: 232520 CPU: 705.057, 0.00293443/step Wall: 705.057, 0.00293443/step, 0.218028 hours remaining, 208.257812 MB of memory in use. ENERGY: 232520 723.2622 2053.7923 1986.5725 114.4449 -206257.3854 17933.8020 108.3734 0.0000 34444.6701 -148892.4682 300.8139 -183337.1383 -148799.4083 299.5916 11.9610 40.3617 557484.9731 29.0465 28.6680 PRESSURE: 232560 413.436 -47.2034 -203.568 -39.293 132.176 38.8644 -246.521 -49.9327 231.14 GPRESSURE: 232560 428.601 -33.875 -264.44 -90.5758 159.03 40.4866 -225.164 -23.5432 282.716 PRESSAVG: 232560 -78.0863 -15.7145 -17.6592 10.9311 -121.66 -7.37822 -39.0323 -63.6517 230.135 GPRESSAVG: 232560 -75.514 -10.1635 -28.3068 -6.29693 -122.679 -4.82917 -33.3844 -63.1449 228.886 TIMING: 232560 CPU: 705.174, 0.00293624/step Wall: 705.174, 0.00293624/step, 0.21813 hours remaining, 208.257812 MB of memory in use. ENERGY: 232560 704.5729 2074.9420 2014.7752 116.2113 -206356.3655 18030.6434 106.8958 0.0000 34332.0655 -148976.2594 299.8305 -183308.3249 -148879.7711 299.6208 258.9172 290.1156 556472.1859 10.1299 10.2311 PRESSURE: 232600 -85.7549 67.2279 16.072 -11.6154 40.8064 247.952 -58.7817 170.419 128.3 GPRESSURE: 232600 2.07447 81.437 -13.7792 28.6068 52.8591 217.59 -66.0021 181.493 137.954 PRESSAVG: 232600 10.9666 33.7798 -25.9946 -13.5613 -12.5363 126.283 -88.7075 39.9 57.9943 GPRESSAVG: 232600 15.0416 28.4646 -13.8866 2.50763 -15.0096 133.295 -93.6717 33.4007 56.4145 TIMING: 232600 CPU: 705.292, 0.00294043/step Wall: 705.292, 0.00294043/step, 0.218409 hours remaining, 208.257812 MB of memory in use. ENERGY: 232600 739.0815 2059.4172 1989.8444 115.2365 -206363.8793 17988.1559 120.9576 0.0000 34375.2662 -148975.9200 300.2077 -183351.1862 -148884.7195 299.8487 27.7837 64.2959 557643.3484 18.8082 18.8155 PRESSURE: 232640 -45.2628 151.258 45.4117 8.8027 224.609 91.7448 -3.42614 86.9083 33.4593 GPRESSURE: 232640 66.1511 102.71 -10.8544 20.2631 205.776 73.767 19.0179 143.163 49.3357 PRESSAVG: 232640 -30.8207 57.8925 -18.949 -58.1303 -38.6978 53.2859 -98.463 -9.15931 17.5624 GPRESSAVG: 232640 -35.2299 62.3614 -18.1371 -67.2051 -35.8607 36.9874 -99.9852 0.649673 20.1175 TIMING: 232640 CPU: 705.409, 0.0029285/step Wall: 705.409, 0.00292849/step, 0.217489 hours remaining, 208.257812 MB of memory in use. ENERGY: 232640 705.8848 2051.1899 1978.9594 121.1000 -206276.1315 17960.9150 117.1436 0.0000 34324.8906 -149016.0481 299.7678 -183340.9387 -148923.1755 299.3318 70.9352 107.0878 558155.7341 -17.3187 -16.9910 PRESSURE: 232680 -249 -106.153 -19.1919 -184.797 -25.5455 75.0986 -43.0083 88.9574 0.624235 GPRESSURE: 232680 -209.729 -99.4338 21.0165 -128.619 -45.0873 46.3006 -37.9004 99.828 84.0949 PRESSAVG: 232680 16.5406 106.657 -51.2214 -4.9335 28.7874 30.4138 -74.6169 59.0581 -2.73299 GPRESSAVG: 232680 3.69842 102.845 -48.0131 4.85084 35.1461 37.8793 -80.5574 52.4528 3.50802 TIMING: 232680 CPU: 705.525, 0.00289437/step Wall: 705.525, 0.00289438/step, 0.214924 hours remaining, 208.257812 MB of memory in use. ENERGY: 232680 745.0733 2043.7652 1979.8985 117.7032 -206057.5075 17686.3090 111.2562 0.0000 34431.3234 -148942.1786 300.6973 -183373.5021 -148844.1392 299.0294 -91.3070 -56.9072 558773.3688 14.1983 14.1175 PRESSURE: 232720 -164.547 74.4897 10.984 90.4161 -95.893 72.6673 70.4452 49.4129 -123.84 GPRESSURE: 232720 -93.394 90.9925 85.319 11.6497 -104.021 99.2898 34.1705 0.412129 -92.5699 PRESSAVG: 232720 -38.3969 99.1579 91.8431 70.6879 -30.6403 -50.4162 109.912 -58.5318 63.6432 GPRESSAVG: 232720 -28.0618 107.42 84.7301 61.9392 -32.6848 -44.1364 112.422 -64.7205 53.5227 TIMING: 232720 CPU: 705.64, 0.00289922/step Wall: 705.64, 0.00289922/step, 0.215251 hours remaining, 208.257812 MB of memory in use. ENERGY: 232720 751.5218 2052.1745 1997.2098 115.4248 -205700.6152 17461.2655 109.8792 0.0000 34307.0513 -148906.0883 299.6120 -183213.1396 -148807.1553 300.0256 -128.0931 -96.6617 558091.1812 -1.7980 -2.4080 PRESSURE: 232760 -143.275 -20.3857 67.8754 107.488 -86.3963 95.6107 123.014 10.5824 392.889 GPRESSURE: 232760 -135.656 -36.0468 46.7942 114.196 -6.97072 100.992 129.511 14.3825 389.795 PRESSAVG: 232760 -118.373 -58.8823 54.57 20.4637 12.1367 22.2816 110.797 -21.8903 112.527 GPRESSAVG: 232760 -122.648 -69.3179 54.5611 28.9249 14.1055 18.8442 112.514 -12.4059 114.617 TIMING: 232760 CPU: 705.759, 0.00295074/step Wall: 705.759, 0.00295074/step, 0.219043 hours remaining, 208.257812 MB of memory in use. ENERGY: 232760 769.8886 2096.0611 1959.0714 111.4562 -206298.1753 17896.1573 103.9784 0.0000 34494.5869 -148866.9755 301.2498 -183361.5624 -148769.8767 299.8433 54.4061 82.3895 557624.7767 2.0970 2.0247 PRESSURE: 232800 183.268 -34.103 -58.0643 91.7691 -134.591 160.451 -3.82033 93.4001 -48.9443 GPRESSURE: 232800 215.29 -24.2261 -7.28394 74.6024 -60.5468 121.496 -35.0667 94.9713 -67.767 PRESSAVG: 232800 -54.0152 -12.7577 -45.6624 119.312 -8.43353 58.6972 1.17171 -25.3465 38.8931 GPRESSAVG: 232800 -57.1619 -4.3956 -33.6973 110.708 -12.3372 54.7298 -5.64506 -27.4365 45.1141 TIMING: 232800 CPU: 705.874, 0.00288874/step Wall: 705.874, 0.00288874/step, 0.214408 hours remaining, 208.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 232800 753.8335 2047.7726 1979.8938 114.0749 -206183.9350 17806.1865 107.5245 0.0000 34420.2465 -148954.4026 300.6006 -183374.6491 -148864.3169 300.2293 -0.0890 28.9921 557976.8489 -7.8519 -8.1283 PRESSURE: 232840 92.5137 -97.459 37.2545 24.5441 141.884 126.6 89.6016 28.8713 122.532 GPRESSURE: 232840 150.771 -119.019 62.1236 20.0827 96.9166 42.4823 140.517 33.6389 198.539 PRESSAVG: 232840 -8.69515 -114.781 56.7327 15.1956 -12.3821 119.85 105.723 32.9234 84.451 GPRESSAVG: 232840 -3.10184 -118.826 49.7861 23.7255 -18.0273 118.507 117.439 38.8145 85.5518 TIMING: 232840 CPU: 705.991, 0.0029138/step Wall: 705.991, 0.0029138/step, 0.216236 hours remaining, 208.257812 MB of memory in use. ENERGY: 232840 764.8622 2045.3779 1984.9713 129.0306 -206501.7452 18103.8306 108.9210 0.0000 34380.7572 -148983.9944 300.2557 -183364.7516 -148888.6377 299.4815 118.9763 148.7423 557120.0453 21.1246 21.4742 PRESSURE: 232880 -130.126 75.1379 -46.3209 121.357 26.3745 -41.5625 -46.7006 8.20461 -225.966 GPRESSURE: 232880 -93.7973 83.4373 4.95211 98.981 78.9824 -35.1081 -117.3 -25.4812 -225.068 PRESSAVG: 232880 -43.2041 -39.1824 -31.4493 46.4569 -6.79903 -7.91285 5.22507 -27.6872 -5.44157 GPRESSAVG: 232880 -49.801 -33.4886 -33.1886 40.4071 -2.962 -2.34425 8.26775 -37.6063 -2.0683 TIMING: 232880 CPU: 706.109, 0.00296673/step Wall: 706.109, 0.00296673/step, 0.220131 hours remaining, 208.257812 MB of memory in use. ENERGY: 232880 763.9215 2140.9397 1980.1061 115.9047 -206382.0122 17854.8716 109.5347 0.0000 34456.1249 -148960.6091 300.9139 -183416.7340 -148871.3811 300.3319 -109.9060 -79.9610 557491.5880 -18.4816 -18.2771 PRESSURE: 232920 -151.974 112.089 388.129 83.3508 -25.8078 -29.389 270.121 27.9201 -288.483 GPRESSURE: 232920 -69.1157 106.026 399.908 121.524 -63.4907 33.3319 233.932 97.4086 -239.831 PRESSAVG: 232920 71.1148 154.516 124.495 159.433 63.0864 -71.203 55.6192 -22.9438 -61.3869 GPRESSAVG: 232920 80.0145 140.773 122.888 155.726 62.8622 -81.1383 44.4595 -9.7867 -70.1726 TIMING: 232920 CPU: 706.225, 0.00290307/step Wall: 706.225, 0.00290307/step, 0.215375 hours remaining, 208.257812 MB of memory in use. ENERGY: 232920 734.3943 2128.2067 1954.2936 110.0079 -205936.4569 17662.7814 107.4238 0.0000 34228.2971 -149011.0521 298.9242 -183239.3492 -148914.8905 300.0221 -155.4215 -124.1458 558267.3495 24.2714 24.2347 PRESSURE: 232960 -26.2445 -54.535 178.14 -142.833 104.226 -196.583 37.9145 -169.207 157.116 GPRESSURE: 232960 38.3414 -56.4018 155.973 -41.9471 117.314 -173.961 -1.20224 -180.485 173.804 PRESSAVG: 232960 -29.7651 6.4454 148.768 -55.0592 38.936 -52.8051 20.8656 13.1106 5.46367 GPRESSAVG: 232960 -34.3081 11.7451 139.986 -44.6867 39.3757 -43.2457 23.5985 -0.320537 8.71735 TIMING: 232960 CPU: 706.342, 0.00291428/step Wall: 706.342, 0.00291428/step, 0.216175 hours remaining, 208.257812 MB of memory in use. ENERGY: 232960 731.6768 2039.8624 1999.5571 118.2128 -206510.0799 18028.1059 112.4655 0.0000 34440.6677 -149039.5318 300.7789 -183480.1994 -148938.1116 299.4118 78.3660 109.8200 557074.0099 4.8782 4.5950 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 233000 WRITING COORDINATES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART COORDINATES PRESSURE: 233000 -125.055 -3.73377 112.114 -97.6092 -232.138 42.9006 -13.2154 73.9904 -422.99 GPRESSURE: 233000 -79.3357 19.3243 129.493 -143.884 -200.889 100.754 -92.1352 38.0972 -407.941 PRESSAVG: 233000 -58.3175 35.917 107.929 -61.7059 55.5561 -4.5745 -24.8918 30.0721 -30.245 GPRESSAVG: 233000 -57.9239 38.0479 124.31 -62.6733 62.2048 0.0534999 -25.1301 36.6183 -37.7063 TIMING: 233000 CPU: 706.495, 0.00381742/step Wall: 706.495, 0.00381742/step, 0.283125 hours remaining, 208.257812 MB of memory in use. ENERGY: 233000 758.9390 2080.0442 1981.4964 118.7125 -206186.4478 17696.5921 119.5988 0.0000 34254.1083 -149176.9565 299.1496 -183431.0648 -149077.3801 298.8934 -260.0607 -229.3884 558220.9499 -11.0021 -11.1418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 233000 WRITING VELOCITIES TO RESTART FILE AT STEP 233000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 233040 -456.761 75.4189 -63.1981 -13.2229 120.516 -64.6213 -166.687 -102.449 -173.249 GPRESSURE: 233040 -407.121 125.672 -45.8113 -76.9948 117.22 -112.456 -174.15 -98.0378 -111.162 PRESSAVG: 233040 -16.0332 44.9838 -46.9155 -48.9312 0.920835 -17.988 -157.537 -20.0074 -91.2773 GPRESSAVG: 233040 -14.58 38.2019 -54.4547 -52.9651 -6.11751 -23.878 -145.231 -22.6804 -85.3369 TIMING: 233040 CPU: 706.617, 0.00305798/step Wall: 706.617, 0.00305798/step, 0.226766 hours remaining, 208.257812 MB of memory in use. ENERGY: 233040 747.0996 2045.8821 1967.6584 98.3737 -205841.9592 17672.0496 120.7118 0.0000 34043.1954 -149146.9887 297.3077 -183190.1841 -149049.4629 298.3696 -169.8313 -133.6876 557627.8170 -35.4632 -35.3448 PRESSURE: 233080 -52.6756 -5.02422 145.338 14.9793 -27.0853 228.12 33.0663 96.6623 -105.127 GPRESSURE: 233080 -39.2096 -31.6912 205.753 -36.5981 -0.702878 205.589 -37.2176 142.678 -70.3681 PRESSAVG: 233080 -35.8406 25.3291 132.565 -9.83748 70.2933 168.07 29.3849 68.8731 46.3154 GPRESSAVG: 233080 -36.4938 28.715 130.791 -4.77373 75.0773 160.357 25.1369 66.2294 41.308 TIMING: 233080 CPU: 706.734, 0.00293128/step Wall: 706.734, 0.00293128/step, 0.217338 hours remaining, 208.257812 MB of memory in use. ENERGY: 233080 709.1997 2037.6129 2000.3342 123.3705 -206186.2990 17657.0586 111.1424 0.0000 34335.6594 -149211.9212 299.8619 -183547.5806 -149111.9137 299.0771 -61.6294 -36.7602 555975.6742 26.9227 26.6305 PRESSURE: 233120 48.1033 -159.179 180.655 -122.665 164.594 -114.712 112.428 -227.165 195.969 GPRESSURE: 233120 94.1831 -102.166 268.794 -217.567 154.633 -90.7601 53.6282 -261.194 261.404 PRESSAVG: 233120 29.0483 -117.261 166.275 -89.3068 5.6582 51.599 64.8938 -69.6048 6.4873 GPRESSAVG: 233120 29.5663 -116.095 171.78 -87.7903 2.62062 64.799 52.7631 -73.4843 10.6731 TIMING: 233120 CPU: 706.851, 0.00291222/step Wall: 706.851, 0.00291222/step, 0.215893 hours remaining, 208.257812 MB of memory in use. ENERGY: 233120 735.9157 2021.3500 1988.2154 127.0293 -206443.0817 17867.1594 109.2534 0.0000 34346.4830 -149247.6755 299.9564 -183594.1585 -149148.6557 298.9605 136.2222 170.0733 555358.9939 13.7313 14.2867 PRESSURE: 233160 -61.0111 99.8148 -65.6906 153.439 76.0378 -147.04 -39.2351 -90.5354 -12.3614 GPRESSURE: 233160 -3.71798 80.1143 -94.6482 99.6018 71.79 -142.165 -70.0619 -97.7033 28.7246 PRESSAVG: 233160 3.43503 57.1335 6.35546 101.607 -8.01938 -2.59916 -9.66441 -43.1611 25.0106 GPRESSAVG: 233160 1.2312 55.3915 5.33986 95.6067 -10.5755 -5.78479 -7.28847 -30.4827 29.6654 TIMING: 233160 CPU: 706.968, 0.00293037/step Wall: 706.968, 0.00293037/step, 0.217205 hours remaining, 208.257812 MB of memory in use. ENERGY: 233160 759.6914 2054.7715 1989.8225 109.7151 -206551.0073 17942.8988 111.4723 0.0000 34276.1754 -149306.4603 299.3424 -183582.6356 -149204.5528 298.8740 0.8885 32.2656 555848.0306 6.8088 6.7737 PRESSURE: 233200 13.4654 3.52193 93.7629 70.0689 -250.786 22.1378 147.604 179.792 -207.032 GPRESSURE: 233200 30.4625 3.1563 51.1543 30.2467 -160.741 65.6259 153.812 150.832 -208.626 PRESSAVG: 233200 11.0036 -64.553 -41.6496 -0.0877561 24.141 -30.422 -1.33568 101.961 16.2596 GPRESSAVG: 233200 13.107 -65.5662 -36.4985 5.00559 28.5144 -31.4493 -5.51612 93.269 10.2732 TIMING: 233200 CPU: 707.086, 0.00295473/step Wall: 707.086, 0.00295473/step, 0.218979 hours remaining, 208.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 233200 761.6103 2029.9282 1986.4236 113.2248 -206339.2953 17837.2904 114.1645 0.0000 34157.2379 -149339.4156 298.3037 -183496.6535 -149244.9955 298.4603 -148.1174 -112.9682 557367.1830 17.1347 17.2982 PRESSURE: 233240 -78.7698 35.1374 42.5494 86.1969 -79.1075 -99.1147 186.196 7.73025 31.6434 GPRESSURE: 233240 -20.3868 76.3749 -25.2732 79.8639 -67.8979 -162.802 162.513 7.49731 50.5069 PRESSAVG: 233240 -2.32277 23.2491 -74.5402 86.1326 0.941946 -53.9736 39.1408 85.9205 -131.547 GPRESSAVG: 233240 -1.81607 20.0277 -73.7524 86.7618 -2.84739 -65.093 44.2884 99.072 -128.343 TIMING: 233240 CPU: 707.203, 0.00291988/step Wall: 707.203, 0.00291988/step, 0.216363 hours remaining, 208.257812 MB of memory in use. ENERGY: 233240 718.6543 2000.5989 1965.7089 113.9187 -206117.3002 17852.4349 108.1352 0.0000 33977.9672 -149379.8821 296.7380 -183357.8493 -149276.5620 297.2933 -42.0780 -12.5926 556526.4966 -44.3094 -44.3356 PRESSURE: 233280 72.6709 -31.0936 -100.706 -15.6214 201.737 -24.6356 61.5692 60.356 -180.304 GPRESSURE: 233280 86.4653 -10.4577 -100.799 -32.3517 273.041 -26.4855 72.0612 123.004 -166.063 PRESSAVG: 233280 77.8253 -70.9414 -91.798 -41.9863 -0.147639 143.56 63.6744 233.099 10.2087 GPRESSAVG: 233280 78.095 -62.0759 -102.82 -44.9632 0.168559 156.546 73.8457 220.497 9.23745 TIMING: 233280 CPU: 707.32, 0.00293543/step Wall: 707.32, 0.00293543/step, 0.217483 hours remaining, 208.257812 MB of memory in use. ENERGY: 233280 738.2745 2053.3292 1957.2485 108.3471 -206568.6935 18052.3636 114.0294 0.0000 34175.8170 -149369.2843 298.4659 -183545.1013 -149269.8811 297.8252 31.3678 64.4812 556220.5434 29.2954 29.1670 PRESSURE: 233320 3.93614 28.7515 -80.3134 30.9548 -198.5 156.061 32.2497 186.603 -231.882 GPRESSURE: 233320 84.4138 -18.4188 -132.203 32.8244 -212.04 184.221 91.8133 178.545 -202.582 PRESSAVG: 233320 98.1211 -16.7793 -193.812 -7.97525 -83.5987 15.7402 -45.0657 75.1948 -96.6291 GPRESSAVG: 233320 96.9073 -20.3828 -190.985 -7.44841 -83.9176 5.0534 -51.9136 86.5144 -96.0682 TIMING: 233320 CPU: 707.438, 0.00293115/step Wall: 707.438, 0.00293116/step, 0.217133 hours remaining, 208.257812 MB of memory in use. ENERGY: 233320 785.1915 2099.7275 1949.7085 111.2621 -206230.5493 17645.6061 115.2147 0.0000 34178.5784 -149345.2605 298.4900 -183523.8389 -149242.3531 298.1464 -142.1486 -110.0693 556550.1905 -27.3689 -27.6928 PRESSURE: 233360 -179.927 75.3262 -41.6232 50.5105 81.6397 -31.4131 -49.3569 -56.8841 108.071 GPRESSURE: 233360 -129.088 58.6551 -47.3002 76.2171 115.558 1.22695 -103.315 -10.1986 119.452 PRESSAVG: 233360 60.5527 52.932 -153.167 43.489 -105.309 87.9554 -106.649 85.3397 -74.8783 GPRESSAVG: 233360 58.8217 49.1139 -144.478 36.2051 -104.09 90.966 -115.694 82.0723 -73.8732 TIMING: 233360 CPU: 707.553, 0.0028835/step Wall: 707.553, 0.0028835/step, 0.213571 hours remaining, 208.257812 MB of memory in use. ENERGY: 233360 732.8354 2030.1517 1968.8724 110.9389 -205965.1653 17727.1432 105.7617 0.0000 34108.3902 -149181.0718 297.8771 -183289.4620 -149093.5415 298.2445 3.2610 35.3074 556313.8827 -39.8783 -39.7137 PRESSURE: 233400 239.829 -18.7678 227.408 -28.6883 4.79669 69.4107 152.493 78.0238 114.149 GPRESSURE: 233400 290.381 7.26503 227.039 -0.661057 -3.76669 123.826 176.94 80.4905 167.916 PRESSAVG: 233400 90.7636 57.3862 25.4499 34.7843 3.04327 103.018 -17.5021 93.4251 47.7551 GPRESSAVG: 233400 92.6783 59.7691 25.7035 40.5259 1.81307 100.748 -12.06 93.9493 48.1238 TIMING: 233400 CPU: 707.671, 0.00294223/step Wall: 707.671, 0.00294223/step, 0.217888 hours remaining, 208.257812 MB of memory in use. ENERGY: 233400 732.6686 2040.5637 1968.5544 112.9808 -206079.6115 17910.0001 116.3578 0.0000 34134.9671 -149063.5191 298.1092 -183198.4862 -148973.3736 298.8345 119.5918 151.5099 556379.7868 47.1873 47.5384 PRESSURE: 233440 137.64 -25.484 144.654 18.2215 98.4166 -35.8446 8.23603 0.104464 -15.7829 GPRESSURE: 233440 173.985 -51.2079 90.5027 48.9598 107.821 -82.6775 -73.254 44.9123 37.9587 PRESSAVG: 233440 128.269 -50.7996 63.1345 -33.6269 -65.6899 4.13419 -51.7386 11.0217 5.13898 GPRESSAVG: 233440 132.502 -49.6507 43.7603 -33.7579 -68.1989 8.25622 -42.6773 1.03218 2.45184 TIMING: 233440 CPU: 707.788, 0.00292633/step Wall: 707.788, 0.00292633/step, 0.216678 hours remaining, 208.257812 MB of memory in use. ENERGY: 233440 768.9974 2047.1634 1976.4357 117.7943 -206722.1087 18081.3881 115.8592 0.0000 34585.1536 -149029.3169 302.0407 -183614.4705 -148936.8777 298.8389 73.4245 106.5882 556027.2401 22.5726 22.2515 PRESSURE: 233480 -168.988 -274.846 -56.2053 -129.998 -20.3851 75.9406 -144.773 127.691 -90.9602 GPRESSURE: 233480 -108.581 -225.437 -102.745 -61.3916 -6.26614 -23.5998 -89.8571 217.927 -59.8453 PRESSAVG: 233480 47.2945 -179.405 38.652 -83.2613 -13.5825 21.4227 -76.1469 93.5863 1.73316 GPRESSAVG: 233480 41.0418 -174.87 47.2353 -85.1405 -9.4394 14.5149 -85.8167 105.885 3.73676 TIMING: 233480 CPU: 707.906, 0.00295148/step Wall: 707.906, 0.00295148/step, 0.218508 hours remaining, 208.257812 MB of memory in use. ENERGY: 233480 713.6399 2051.8416 1988.1088 126.7226 -206086.2599 17832.0747 116.3998 0.0000 34300.8973 -148956.5752 299.5583 -183257.4725 -148856.4717 299.4051 -93.4445 -58.2309 557056.7153 11.8151 11.7797 PRESSURE: 233520 -61.6205 -204.606 -17.74 -86.4568 25.4648 160.538 -43.0186 77.1514 -245.636 GPRESSURE: 233520 -13.5542 -168.993 -6.88195 -118.336 102.027 189.849 -92.0667 92.3612 -264.882 PRESSAVG: 233520 -3.64127 -207.818 32.9925 -70.8401 2.20241 71.0906 -29.6202 36.1882 -53.4967 GPRESSAVG: 233520 -4.55648 -209.982 39.2787 -79.2967 -1.31219 76.9281 -32.8817 31.7611 -49.4249 TIMING: 233520 CPU: 708.023, 0.00293122/step Wall: 708.023, 0.00293122/step, 0.216976 hours remaining, 208.257812 MB of memory in use. ENERGY: 233520 726.0205 2030.3976 1956.3388 120.6859 -205859.5579 17726.0075 111.0067 0.0000 34361.4500 -148827.6508 300.0871 -183189.1008 -148731.9999 299.1464 -93.9305 -58.8028 557655.2905 -18.3118 -18.4312 PRESSURE: 233560 6.8184 -179.401 29.7802 -156.514 38.6955 80.1105 -12.036 -119.663 16.4964 GPRESSURE: 233560 50.7281 -98.3891 89.662 -175.871 71.4392 105.298 -7.17628 -136.884 33.8345 PRESSAVG: 233560 32.1291 -194.228 100.583 -120.044 -5.98972 113.241 71.6751 -34.681 -49.8911 GPRESSAVG: 233560 27.3247 -197.008 93.3653 -107.916 -0.698124 117.817 79.9834 -30.66 -49.3199 TIMING: 233560 CPU: 708.139, 0.00289146/step Wall: 708.139, 0.00289146/step, 0.214 hours remaining, 208.257812 MB of memory in use. ENERGY: 233560 734.9635 2077.8132 1947.6735 117.0746 -205912.5593 17746.6028 111.0050 0.0000 34254.9611 -148922.4657 299.1571 -183177.4268 -148827.5569 299.5847 20.6701 52.0006 557472.9001 -7.9172 -7.5644 PRESSURE: 233600 -83.3415 140.657 161.742 102.206 51.6347 54.1559 139.269 -40.9659 -413.581 GPRESSURE: 233600 -40.8582 155.159 122.364 74.5237 56.1987 -19.5311 151.771 54.6604 -352.615 PRESSAVG: 233600 -23.4901 -111.867 33.3896 -122.07 77.2815 103.18 -3.56073 -53.6783 -67.989 GPRESSAVG: 233600 -20.3149 -112.748 39.4721 -126.462 76.1586 98.731 -7.61518 -57.2279 -69.3556 TIMING: 233600 CPU: 708.255, 0.00290217/step Wall: 708.255, 0.00290217/step, 0.214761 hours remaining, 208.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 233600 779.7070 2035.8562 1963.0036 115.2710 -205756.5854 17671.1338 102.6952 0.0000 34229.9794 -148858.9392 298.9389 -183088.9186 -148762.3153 299.0393 -148.4294 -112.4250 557591.4838 -4.7325 -4.5040 PRESSURE: 233640 -2.37587 51.4583 -45.6773 -11.4092 -198.854 -5.59503 -66.3156 5.13625 -283.113 GPRESSURE: 233640 -16.1796 48.2817 -30.5012 -8.08375 -104.499 46.6819 -34.9495 -38.969 -258.174 PRESSAVG: 233640 68.1992 32.5016 -17.0318 -32.4838 14.312 -18.1386 -42.5256 -64.262 -169.358 GPRESSAVG: 233640 76.2304 35.5777 -14.4858 -26.0829 7.93598 -18.9058 -37.8372 -61.7476 -169.806 TIMING: 233640 CPU: 708.371, 0.00290745/step Wall: 708.371, 0.00290745/step, 0.215119 hours remaining, 208.257812 MB of memory in use. ENERGY: 233640 748.9500 2061.1614 1961.1909 119.5320 -206060.9771 17768.5098 111.2789 0.0000 34295.9200 -148994.4341 299.5148 -183290.3541 -148899.5417 299.3120 -161.4479 -126.2843 557295.1228 -28.9490 -28.5465 PRESSURE: 233680 -22.9229 39.3256 84.8886 -92.7864 304.953 114.146 44.389 106.752 -230.47 GPRESSURE: 233680 -26.7621 0.283278 100.483 -75.4854 272.548 117.228 -16.3959 97.7588 -89.295 PRESSAVG: 233680 -3.51751 14.2389 37.0312 -80.0394 55.8937 -44.0323 8.79988 -43.1801 41.4509 GPRESSAVG: 233680 -3.06363 4.42616 35.1066 -79.488 58.4293 -39.4717 7.50843 -45.159 38.0328 TIMING: 233680 CPU: 708.488, 0.00291539/step Wall: 708.488, 0.00291539/step, 0.215674 hours remaining, 208.257812 MB of memory in use. ENERGY: 233680 733.1319 2038.5116 1981.3090 120.4228 -206131.9422 17928.8680 119.8129 0.0000 34269.8809 -148940.0052 299.2874 -183209.8860 -148833.8093 299.1045 17.1867 52.1635 557089.3127 31.2757 31.1328 PRESSURE: 233720 109.947 -41.7723 3.11999 -191.649 -103.937 -215.008 -27.3659 -195.44 2.48089 GPRESSURE: 233720 154.505 -61.9731 4.69905 -238.828 -59.0489 -181.989 -36.2575 -285.81 29.3649 PRESSAVG: 233720 10.8886 73.2618 -29.5525 -70.26 -25.9148 -20.5219 -55.3386 -2.24415 -66.2997 GPRESSAVG: 233720 2.91785 73.3256 -34.8987 -73.2403 -20.2851 -27.8772 -61.7612 -3.68568 -63.6134 TIMING: 233720 CPU: 708.605, 0.00293129/step Wall: 708.605, 0.00293129/step, 0.216818 hours remaining, 208.257812 MB of memory in use. ENERGY: 233720 748.3144 2059.4080 1978.9787 117.6481 -206263.3519 17941.8293 122.0055 0.0000 34328.4150 -148966.7529 299.7986 -183295.1679 -148874.1826 298.6299 2.8301 41.6071 557445.3448 -27.1086 -26.9936 PRESSURE: 233760 119.914 174.139 148.922 34.4457 -82.912 79.3417 83.4234 69.511 171.089 GPRESSURE: 233760 117.095 253.036 145.198 60.7261 -45.0025 102.75 36.3277 28.3896 229.199 PRESSAVG: 233760 5.28116 99.1126 54.9496 -55.2455 6.44443 -19.4575 1.58719 -26.7821 103.745 GPRESSAVG: 233760 6.61287 111.12 56.9963 -62.7507 6.17562 -19.3626 2.83511 -37.9614 103.627 TIMING: 233760 CPU: 708.722, 0.00292303/step Wall: 708.722, 0.00292303/step, 0.216174 hours remaining, 208.257812 MB of memory in use. ENERGY: 233760 742.5341 2067.1632 1986.4028 112.5218 -206390.9975 17833.9005 118.7339 0.0000 34511.0650 -149018.6762 301.3937 -183529.7412 -148923.4015 300.2877 69.3638 100.4307 557171.4298 38.4902 38.8051 PRESSURE: 233800 -51.447 -220.062 -2.5321 -272.705 100.561 161.724 -100.306 91.7739 -47.4194 GPRESSURE: 233800 0.456959 -278.957 -7.93072 -262.061 104.64 150.954 -36.0225 -61.671 -3.59956 PRESSAVG: 233800 54.0037 -46.1865 101.126 -136.025 14.2969 -64.5032 11.4867 -97.3399 -62.3819 GPRESSAVG: 233800 53.5026 -46.0534 97.9982 -131.031 12.7128 -59.1505 19.7179 -89.7289 -60.1505 TIMING: 233800 CPU: 708.839, 0.00292243/step Wall: 708.839, 0.00292244/step, 0.216098 hours remaining, 208.257812 MB of memory in use. ENERGY: 233800 745.6487 2040.1634 1982.0966 112.6309 -206229.6921 17939.4292 124.0819 0.0000 34180.2762 -149105.3652 298.5049 -183285.6414 -149002.6970 299.7622 0.5647 33.8326 557828.0691 1.9729 2.0216 PRESSURE: 233840 -88.1338 98.9268 57.4931 87.7846 104.851 157.163 29.9381 44.3195 -13.6284 GPRESSURE: 233840 -69.5235 65.0722 -71.5951 106.334 158.18 173.804 88.256 15.582 11.0155 PRESSAVG: 233840 -41.3898 -3.23134 61.8022 -28.5105 -37.469 185.087 14.6415 84.1669 78.265 GPRESSAVG: 233840 -39.0764 -7.01087 55.2482 -27.4077 -37.0103 175.929 12.6436 83.5317 75.1535 TIMING: 233840 CPU: 708.955, 0.00290049/step Wall: 708.955, 0.00290048/step, 0.214443 hours remaining, 208.257812 MB of memory in use. ENERGY: 233840 709.5548 2060.5591 1984.0415 113.0147 -206174.2075 17857.1611 116.0396 0.0000 34179.6890 -149154.1476 298.4997 -183333.8366 -149063.1127 298.5878 1.0297 33.2241 558068.0679 -0.1979 -0.3111 PRESSURE: 233880 -101.69 102.767 42.8034 122.869 -318.886 115.457 14.6952 49.1751 -169.194 GPRESSURE: 233880 -65.736 54.2253 35.3106 129.167 -285.743 169.504 72.1505 11.4783 -134.829 PRESSAVG: 233880 39.6737 -75.1476 23.5667 -63.0812 68.1338 67.1644 -6.34887 -7.46931 -75.4315 GPRESSAVG: 233880 36.4072 -69.2612 19.8451 -72.2534 67.0857 77.504 -7.24637 -0.169515 -71.6944 TIMING: 233880 CPU: 709.071, 0.00291638/step Wall: 709.071, 0.00291638/step, 0.215585 hours remaining, 208.257812 MB of memory in use. ENERGY: 233880 721.0496 2098.3045 1958.4419 108.0441 -205972.2911 17693.3991 109.6339 0.0000 34272.6802 -149010.7379 299.3118 -183283.4180 -148910.5716 298.7311 -196.5900 -162.1028 558115.7709 10.7920 10.5995 PRESSURE: 233920 -182.024 38.4604 -81.351 81.7361 -271.972 -129.323 -84.349 -214.182 -189.653 GPRESSURE: 233920 -150.082 36.9422 -95.3449 26.8024 -226.404 -94.6411 -112.668 -160.104 -165.838 PRESSAVG: 233920 65.2035 45.664 -65.1694 69.2398 -80.1981 20.296 -74.6212 -67.0149 -28.4926 GPRESSAVG: 233920 70.0288 42.2517 -56.8886 76.3575 -77.8656 16.1982 -84.7856 -76.4113 -36.6039 TIMING: 233920 CPU: 709.188, 0.00291996/step Wall: 709.188, 0.00291996/step, 0.215818 hours remaining, 208.257812 MB of memory in use. ENERGY: 233920 737.4826 2084.9874 1982.2895 103.2435 -205838.4599 17591.2050 102.7662 0.0000 34343.8484 -148892.6373 299.9334 -183236.4857 -148790.6722 298.8278 -214.5495 -180.7746 558449.2688 -14.4957 -14.8136 PRESSURE: 233960 -155.488 8.78187 25.3164 1.23021 -139.066 -143.547 105.07 -127.451 -200.282 GPRESSURE: 233960 -65.143 83.0191 21.7148 -21.9099 -134.836 -111.423 126.092 -125.784 -210.53 PRESSAVG: 233960 116.947 13.9494 26.9243 40.0822 -55.6231 -49.8618 54.5498 -62.6305 -69.8922 GPRESSAVG: 233960 114.088 17.5862 31.0065 47.0717 -57.8616 -36.355 63.3601 -65.7392 -64.7257 TIMING: 233960 CPU: 709.305, 0.00291305/step Wall: 709.305, 0.00291305/step, 0.215275 hours remaining, 208.257812 MB of memory in use. ENERGY: 233960 725.6728 2085.3783 1974.8075 127.7391 -205897.0209 17601.1510 112.0337 0.0000 34353.2278 -148917.0107 300.0153 -183270.2385 -148822.1312 300.2036 -164.9453 -136.8365 558314.0664 -2.8560 -2.8330 PRESSURE: 234000 -154.64 81.8696 23.5361 84.9003 -148.479 -53.016 50.1528 24.9703 -106.052 GPRESSURE: 234000 -136.693 96.8964 99.8837 26.6044 -51.7994 -19.4732 -26.0428 -18.7017 -102.755 PRESSAVG: 234000 8.39075 -70.9153 -0.385104 -70.2497 -17.578 -67.8292 78.136 -20.3661 -2.67854 GPRESSAVG: 234000 14.5567 -77.7982 9.68298 -88.442 -16.7145 -79.2978 71.0299 -20.67 -9.65274 TIMING: 234000 CPU: 709.422, 0.00293943/step Wall: 709.422, 0.00293943/step, 0.217191 hours remaining, 208.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 234000 724.4651 2087.0940 1932.7784 107.8888 -205765.6182 17637.4358 107.9131 0.0000 34262.0525 -148905.9904 299.2190 -183168.0429 -148811.3605 300.5324 -136.3903 -97.0827 557740.6362 -3.9552 -3.9368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 234000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 234000 WRITING COORDINATES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 234000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 234040 -336.368 -42.199 -15.9859 -91.5289 119.401 -57.8 -8.93606 46.48 136.067 GPRESSURE: 234040 -318.03 -115.486 30.8354 -30.0291 156.348 33.2152 -53.5655 -33.574 170.58 PRESSAVG: 234040 -206.142 35.0926 6.39451 12.1329 -4.43003 -93.838 18.9828 9.20009 142.253 GPRESSAVG: 234040 -209.01 39.9268 -1.31463 28.7319 -3.69642 -87.1407 21.5211 11.7609 144.649 TIMING: 234040 CPU: 709.556, 0.00335044/step Wall: 709.556, 0.00335044/step, 0.247523 hours remaining, 208.257812 MB of memory in use. ENERGY: 234040 750.9223 2071.9089 1971.6454 112.8932 -205664.2412 17620.7629 117.9547 0.0000 34076.2183 -148941.9355 297.5961 -183018.1537 -148841.8225 298.7968 -26.9666 2.9660 557720.1950 -22.7729 -22.6860 PRESSURE: 234080 -76.4168 -169.767 180.85 -244.159 131.8 132.667 122.364 163.346 192.57 GPRESSURE: 234080 -11.5735 -106.622 170.839 -356.09 154.243 100.341 25.2067 251.528 199.537 PRESSAVG: 234080 -68.956 -126.981 -123.457 -199.975 22.8726 -149.53 -148.578 -79.2759 66.4399 GPRESSAVG: 234080 -68.2933 -127.111 -121.111 -197.047 17.9646 -160.559 -152.353 -72.4661 70.6091 TIMING: 234080 CPU: 709.674, 0.00295184/step Wall: 709.674, 0.00295184/step, 0.218043 hours remaining, 208.257812 MB of memory in use. ENERGY: 234080 724.9081 2006.1561 1973.7392 104.0378 -206170.9908 17878.8671 111.1650 0.0000 34438.8696 -148933.2479 300.7632 -183372.1175 -148834.8074 299.3732 82.6509 114.0688 556490.7919 6.7855 6.7602 PRESSURE: 234120 -11.4321 31.3363 -25.5577 -60.1451 -20.4462 -40.229 -156.24 -56.9114 230.122 GPRESSURE: 234120 -43.514 19.8075 -2.95667 -58.8121 26.7459 -107.535 -153.634 -68.6116 308.512 PRESSAVG: 234120 -208.649 -25.9196 24.2203 -112.196 159.025 92.5783 -79.5514 99.8518 125.066 GPRESSAVG: 234120 -214.42 -27.5104 21.5928 -121.079 161.019 91.7693 -72.4208 106.537 128.292 TIMING: 234120 CPU: 709.791, 0.00290982/step Wall: 709.791, 0.00290982/step, 0.214907 hours remaining, 208.257812 MB of memory in use. ENERGY: 234120 685.0814 2060.8703 1959.6652 122.6238 -206321.3302 17897.2646 108.8287 0.0000 34527.1922 -148959.8041 301.5346 -183486.9963 -148859.9172 300.5538 66.0813 97.2481 556396.4938 25.1473 24.9636 PRESSURE: 234160 -30.1201 135.578 -111.769 70.6071 48.1248 158.22 -188.257 76.6496 -87.121 GPRESSURE: 234160 71.2374 164.91 -125.92 96.6659 15.2992 144.863 -218.615 76.9123 -59.221 PRESSAVG: 234160 -0.967681 75.1197 -12.3191 -7.80225 41.7059 4.32227 -110.848 -43.5893 1.18228 GPRESSAVG: 234160 2.56366 76.6053 -12.021 -9.93189 41.3283 3.85041 -114.166 -46.7225 -1.2265 TIMING: 234160 CPU: 709.907, 0.00290761/step Wall: 709.907, 0.00290761/step, 0.214711 hours remaining, 208.257812 MB of memory in use. ENERGY: 234160 693.2943 2024.5448 1980.8209 121.6340 -205792.6510 17589.5710 116.0942 0.0000 34180.2924 -149086.3995 298.5050 -183266.6918 -148982.7511 299.5344 -23.0388 9.1052 556210.0020 13.9735 14.2218 PRESSURE: 234200 -196.936 -67.043 45.0153 -84.0072 -147.919 63.6145 16.7761 4.03344 -40.5422 GPRESSURE: 234200 -237.705 -150.199 -49.437 -137.124 -46.4292 87.1013 56.8892 -41.8043 0.170809 PRESSAVG: 234200 -123.295 40.2495 -35.4546 -7.18038 1.922 180.897 -93.7422 104.506 -52.9515 GPRESSAVG: 234200 -119.384 41.1178 -45.304 -11.1485 2.0932 183.521 -86.5013 103.949 -57.9088 TIMING: 234200 CPU: 710.023, 0.00290652/step Wall: 710.023, 0.00290652/step, 0.214598 hours remaining, 208.257812 MB of memory in use. ENERGY: 234200 760.7549 2040.6831 1952.2732 115.9339 -205896.7332 17649.5915 116.8415 0.0000 34212.3440 -149048.3112 298.7849 -183260.6552 -148952.6481 299.6119 -128.4657 -94.6546 555874.2868 -58.1082 -58.3998 PRESSURE: 234240 348.542 -165.954 200.949 -120.546 -37.7534 -49.9972 180.755 1.30625 128.237 GPRESSURE: 234240 377.171 -152.126 111.041 -104.085 -16.5092 -119.538 72.1898 -2.24108 170.268 PRESSAVG: 234240 -22.7458 -112.902 25.7435 -89.9411 -27.0131 84.5379 4.5501 79.8028 56.8702 GPRESSAVG: 234240 -25.2984 -118.057 31.4778 -74.1545 -25.2096 87.4002 -11.5132 76.1784 58.8109 TIMING: 234240 CPU: 710.138, 0.00286691/step Wall: 710.138, 0.00286691/step, 0.211641 hours remaining, 208.257812 MB of memory in use. ENERGY: 234240 670.0479 2114.3150 1926.3996 117.6118 -206279.7303 18077.8039 118.9133 0.0000 34176.5255 -149078.1133 298.4721 -183254.6388 -148985.5507 299.1795 146.3417 176.9766 556104.7074 2.3705 2.7676 PRESSURE: 234280 -177.321 -39.804 46.2649 56.7329 186.536 -138.804 52.2333 -72.5259 238.238 GPRESSURE: 234280 -153.959 21.7216 58.3289 75.0641 255.314 -178.726 69.0664 -31.753 244.922 PRESSAVG: 234280 -4.49965 -86.9455 102.909 -17.4339 43.7788 -157.607 99.7473 -92.3213 17.8127 GPRESSAVG: 234280 0.618379 -84.8865 115.613 -24.4139 43.2349 -158.565 105.116 -88.3207 13.3194 TIMING: 234280 CPU: 710.254, 0.00290336/step Wall: 710.254, 0.00290337/step, 0.214301 hours remaining, 208.257812 MB of memory in use. ENERGY: 234280 697.0072 2075.0755 1979.5266 115.7386 -206023.9730 17787.6085 119.8321 0.0000 34227.9045 -149021.2801 298.9208 -183249.1846 -148922.2452 299.5772 82.4842 115.4258 556029.4538 19.0306 19.0576 PRESSURE: 234320 126.554 -133.413 82.9766 -45.5022 -83.974 123.518 97.0132 76.0376 95.3222 GPRESSURE: 234320 148.732 -114.735 101.166 -106.952 -90.6889 219.757 31.7351 52.3247 188.131 PRESSAVG: 234320 2.16694 -43.898 -51.4869 58.2703 -56.3693 -21.8048 -24.2994 -17.7391 27.438 GPRESSAVG: 234320 1.22655 -53.5731 -68.681 71.4555 -58.8013 -26.2255 -15.8722 -15.7137 30.0274 TIMING: 234320 CPU: 710.372, 0.00294584/step Wall: 710.372, 0.00294584/step, 0.217403 hours remaining, 208.257812 MB of memory in use. ENERGY: 234320 736.1879 2057.4666 1959.9628 105.4132 -206068.7920 17788.7060 106.2278 0.0000 34265.4929 -149049.3349 299.2491 -183314.8278 -148952.8780 299.3148 45.9673 82.0580 556225.2837 -8.9215 -9.1825 PRESSURE: 234360 117.233 -14.0981 90.8008 63.7929 139.952 -179.985 60.1786 -280.619 -134.478 GPRESSURE: 234360 94.1907 -38.9907 159.44 96.461 204.256 -177.642 110.49 -307.551 -83.9113 PRESSAVG: 234360 -23.3885 -115.189 25.8669 -30.3418 23.0565 1.33348 6.78981 -90.8505 -14.029 GPRESSAVG: 234360 -23.5692 -113.215 30.9333 -43.2741 22.4211 8.2986 14.3132 -94.616 -12.3299 TIMING: 234360 CPU: 710.489, 0.00291822/step Wall: 710.489, 0.00291822/step, 0.215333 hours remaining, 208.257812 MB of memory in use. ENERGY: 234360 712.0572 2076.0907 1950.4082 113.9010 -206079.9439 17947.6857 111.9475 0.0000 34109.6496 -149058.2041 297.8881 -183167.8536 -148962.9753 299.1890 40.9024 71.5118 555762.3401 -4.7870 -4.4927 PRESSURE: 234400 3.71342 101.61 -147.547 103.93 -265.077 -37.4637 -151.833 -195.084 -26.9678 GPRESSURE: 234400 -12.1128 81.8162 -188.633 177.176 -224.147 -56.5297 -166.219 -223.6 53.5262 PRESSAVG: 234400 -5.64456 -6.01307 -10.8044 31.5183 25.9729 -16.3007 -29.8222 -144.073 46.0356 GPRESSAVG: 234400 -8.42535 6.142 -5.62194 29.3454 26.206 -17.3779 -42.6898 -148.01 49.3698 TIMING: 234400 CPU: 710.605, 0.00290395/step Wall: 710.605, 0.00290395/step, 0.214247 hours remaining, 208.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 234400 720.4654 2081.3095 1952.8165 102.7689 -205867.0165 17700.3967 111.8686 0.0000 34202.2121 -148995.1789 298.6964 -183197.3910 -148898.5390 299.7929 -96.1104 -60.9113 556833.3816 22.1213 22.3835 PRESSURE: 234440 -149.03 103.18 28.8629 48.598 -47.6786 109.711 18.5953 24.999 -285.044 GPRESSURE: 234440 -136.836 73.4549 27.5044 31.0366 -42.6692 73.1272 34.4345 110.972 -219.648 PRESSAVG: 234440 -5.41446 20.1989 -73.9369 -12.3438 -10.8719 12.1766 -70.7821 -110.5 9.62939 GPRESSAVG: 234440 -7.43729 8.61763 -80.3117 -10.6384 -7.14772 3.7031 -60.1912 -108.734 8.12947 TIMING: 234440 CPU: 710.722, 0.00291612/step Wall: 710.722, 0.00291612/step, 0.215112 hours remaining, 208.257812 MB of memory in use. ENERGY: 234440 721.1392 2140.1900 1950.1202 133.0487 -205892.2353 17661.6004 105.7822 0.0000 34239.3141 -148941.0404 299.0204 -183180.3545 -148843.9259 300.6478 -160.5842 -133.0510 557108.6129 -2.2190 -2.1518 PRESSURE: 234480 44.3958 43.0138 7.94314 -2.74422 20.7171 -5.99524 -62.9313 -10.9459 -214.399 GPRESSURE: 234480 72.9461 -4.95376 -13.6327 84.8975 48.8855 19.6503 -71.4784 37.8899 -167.365 PRESSAVG: 234480 -4.93526 75.6861 -60.5039 25.8738 2.74597 65.456 -106.883 18.1139 -57.9342 GPRESSAVG: 234480 -0.934915 71.1758 -55.0126 41.8907 2.53265 79.4048 -116.909 18.0273 -61.9047 TIMING: 234480 CPU: 710.839, 0.00293034/step Wall: 710.839, 0.00293034/step, 0.216129 hours remaining, 208.257812 MB of memory in use. ENERGY: 234480 736.9157 2095.9003 1958.9899 104.7187 -205801.8258 17523.7377 114.0564 0.0000 34419.1109 -148848.3961 300.5907 -183267.5070 -148749.6709 299.5067 -49.7621 -15.1778 556765.4296 -20.0412 -20.1023 PRESSURE: 234520 124.275 20.1278 97.1985 7.72911 -43.6263 -258.341 18.1773 -187.258 135.699 GPRESSURE: 234520 191.717 -105.388 54.8888 113.311 -57.9345 -237.56 50.1066 -141.103 188.37 PRESSAVG: 234520 45.1613 -65.2826 33.4639 -90.6245 -0.529081 -59.8367 -40.5631 -22.5618 -71.2762 GPRESSAVG: 234520 45.406 -57.2038 37.8457 -106.927 -1.94269 -65.8665 -42.9833 -16.6398 -71.1975 TIMING: 234520 CPU: 710.955, 0.00289459/step Wall: 710.955, 0.00289459/step, 0.21346 hours remaining, 208.257812 MB of memory in use. ENERGY: 234520 711.9991 2056.1490 1942.4170 111.6584 -206030.0090 17764.9513 115.6593 0.0000 34505.9888 -148821.1861 301.3494 -183327.1749 -148717.0136 299.6644 72.1160 107.3843 556107.4057 -8.8813 -9.2447 PRESSURE: 234560 116.998 92.9064 70.992 110.456 24.9191 -197.883 -59.3821 -59.1034 100.711 GPRESSURE: 234560 160.815 100.574 38.0086 62.8271 65.0653 -261.289 -98.3374 -46.3187 117.149 PRESSAVG: 234560 46.6421 -7.37452 -14.0695 -6.5929 -10.9478 -197.057 -105.711 -81.7804 -41.8217 GPRESSAVG: 234560 44.477 -3.3996 -16.4213 -7.18542 -7.19134 -202.558 -102.068 -82.7923 -44.1822 TIMING: 234560 CPU: 711.073, 0.00296708/step Wall: 711.073, 0.00296708/step, 0.218773 hours remaining, 208.257812 MB of memory in use. ENERGY: 234560 739.8493 2091.0235 1979.3264 109.7841 -205941.5601 17831.6803 116.0818 0.0000 34228.4242 -148845.3904 298.9253 -183073.8147 -148746.6126 299.6842 80.8762 114.3431 556060.5108 -2.0425 -2.2988 PRESSURE: 234600 -133.977 13.6444 121.95 33.6875 -139.432 -206.715 -33.5941 -60.9012 -113.617 GPRESSURE: 234600 -161.453 55.3208 89.3363 163.378 -88.2594 -177.689 -10.7216 -86.3908 -34.3034 PRESSAVG: 234600 91.532 75.1853 55.799 94.4716 -39.2593 -186.023 -92.0076 -36.6991 -25.3027 GPRESSAVG: 234600 91.8883 74.6223 50.5656 96.8915 -46.3489 -186.729 -99.2441 -36.2603 -18.6767 TIMING: 234600 CPU: 711.19, 0.00291565/step Wall: 711.19, 0.00291565/step, 0.214948 hours remaining, 208.257812 MB of memory in use. ENERGY: 234600 727.5683 2096.0802 1974.1408 119.3531 -205916.6329 17609.1306 125.3535 0.0000 34458.0356 -148806.9708 300.9306 -183265.0064 -148703.6740 300.7804 -129.0084 -94.6721 556470.8109 8.9900 8.9542 PRESSURE: 234640 -468.779 -50.0493 89.5261 5.1732 176.217 83.0075 -33.8984 61.2892 -105.064 GPRESSURE: 234640 -384.283 -13.3576 77.1882 18.946 152.204 169.558 -41.3502 -2.86189 -56.4643 PRESSAVG: 234640 24.9106 -35.9896 110.078 -4.15449 30.5433 -122.01 -33.237 -53.7598 -56.7899 GPRESSAVG: 234640 26.9135 -32.777 116.29 -7.02129 31.6405 -113.26 -25.2315 -58.3677 -59.9157 TIMING: 234640 CPU: 711.307, 0.00294138/step Wall: 711.307, 0.00294138/step, 0.216812 hours remaining, 208.257812 MB of memory in use. ENERGY: 234640 701.0940 2097.5363 1951.8182 110.6193 -205842.0689 17660.9784 115.5950 0.0000 34368.3239 -148836.1038 300.1471 -183204.4277 -148735.5273 299.2830 -132.5420 -96.1812 556627.0700 -0.4453 -0.4539 PRESSURE: 234680 -29.4718 -68.0329 9.09304 3.94047 -98.6815 -72.2279 -21.6277 -150.529 -44.1491 GPRESSURE: 234680 -59.3388 -43.9727 55.0945 6.99374 10.1051 -10.2752 -40.1165 -156.578 -18.3869 PRESSAVG: 234680 -225.153 -106.219 88.0963 -32.8766 6.91433 105.781 0.504856 49.8007 69.7174 GPRESSAVG: 234680 -227.704 -104.863 82.4934 -35.8361 7.98703 100.291 -4.53792 56.5621 71.2212 TIMING: 234680 CPU: 711.425, 0.00292643/step Wall: 711.425, 0.00292643/step, 0.215678 hours remaining, 208.257812 MB of memory in use. ENERGY: 234680 760.3432 2088.0098 1983.6247 118.0443 -205962.0251 17904.3711 120.0110 0.0000 34265.6018 -148722.0191 299.2500 -182987.6210 -148636.5531 299.5673 -57.4341 -22.5402 556997.5013 -49.5071 -49.4986 PRESSURE: 234720 -101.317 -39.5468 -74.1952 31.1705 178.352 108.59 -16.8676 -7.7905 251.366 GPRESSURE: 234720 1.39625 -4.52834 -108.226 31.6356 154.513 181.531 -105.748 -70.1848 278.06 PRESSAVG: 234720 -27.0324 30.5764 2.67396 100.054 45.6838 10.0821 18.0929 -94.3224 21.2776 GPRESSAVG: 234720 -18.5264 27.2593 6.00092 99.8266 38.3521 4.11182 18.4217 -98.9787 20.3622 TIMING: 234720 CPU: 711.543, 0.00295047/step Wall: 711.543, 0.00295047/step, 0.217417 hours remaining, 208.257812 MB of memory in use. ENERGY: 234720 711.2574 2054.7672 1969.2614 111.0325 -205967.7685 17837.8280 114.0914 0.0000 34371.0829 -148798.4478 300.1712 -183169.5307 -148703.5964 300.0430 109.4670 144.6566 556650.1559 13.3097 13.3960 PRESSURE: 234760 -164.177 -62.9976 -139.915 -77.025 -220.963 37.1694 -49.3702 -62.3794 92.113 GPRESSURE: 234760 -112.014 -29.5196 -79.838 -96.7863 -214.895 128.441 -243.735 -68.0997 145.492 PRESSAVG: 234760 -77.7503 -152.846 -150.613 -121.45 -74.1654 58.0124 -68.9675 -42.5254 259.652 GPRESSAVG: 234760 -80.7576 -156.613 -148.13 -113.057 -71.157 66.5459 -70.9483 -40.9518 259.142 TIMING: 234760 CPU: 711.661, 0.00296431/step Wall: 711.661, 0.00296431/step, 0.218404 hours remaining, 208.257812 MB of memory in use. ENERGY: 234760 716.2022 2108.7001 1993.7262 120.6117 -205530.0727 17484.0036 109.4907 0.0000 34262.4491 -148734.8891 299.2225 -182997.3382 -148634.7284 299.2994 -97.6757 -60.4723 557737.1367 35.9120 35.7426 PRESSURE: 234800 -220.453 45.9361 -12.435 -11.2875 -17.6261 66.6912 55.2159 87.0352 171.82 GPRESSURE: 234800 -94.2181 87.0998 25.8784 -27.3517 -31.5925 56.9157 85.7628 74.4337 151.948 PRESSAVG: 234800 -160.742 138.32 9.60783 93.7227 -39.7508 -33.3459 92.6573 -64.7219 98.3804 GPRESSAVG: 234800 -158.502 143.606 -4.29321 92.2175 -37.1048 -43.7587 101.101 -66.5219 93.3772 TIMING: 234800 CPU: 711.778, 0.00292262/step Wall: 711.778, 0.00292262/step, 0.2153 hours remaining, 208.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 234800 761.1234 2045.8176 1982.7203 121.8287 -205416.1316 17427.7457 113.0405 0.0000 34231.2776 -148732.5777 298.9503 -182963.8553 -148629.1849 299.6425 -22.0864 8.7126 557702.0234 -34.0376 -34.0766 PRESSURE: 234840 -183.66 -25.6002 59.5281 32.9614 175.192 -194.068 78.5827 -69.6145 61.0597 GPRESSURE: 234840 -164.154 -117.845 58.4532 22.8815 157.952 -200.642 137.566 -106.123 151.018 PRESSAVG: 234840 -108.772 -1.3917 88.7299 9.29395 -119.354 -18.4453 130.206 45.2406 214.856 GPRESSAVG: 234840 -117.233 0.0253407 102.706 7.41864 -112.049 -3.28779 116.646 44.5384 215.386 TIMING: 234840 CPU: 711.897, 0.00296923/step Wall: 711.897, 0.00296923/step, 0.2187 hours remaining, 208.257812 MB of memory in use. ENERGY: 234840 744.0053 2155.7451 1955.5919 115.6579 -205647.0376 17544.3334 112.3252 0.0000 34302.3209 -148717.0578 299.5707 -183019.3788 -148618.4784 299.3093 17.5307 48.2720 557792.5377 -4.4230 -4.6320 PRESSURE: 234880 -91.0554 -105.805 145.451 7.97939 -194.905 -186.347 162.874 -125.929 301.961 GPRESSURE: 234880 -23.9097 -37.9716 165.274 32.0872 -152.909 -267.579 177.97 -115.308 293.72 PRESSAVG: 234880 -104.252 -55.7434 5.94059 31.7226 -45.492 -118.307 10.2791 -9.92844 142.327 GPRESSAVG: 234880 -98.4646 -51.4382 0.905263 31.0938 -51.9769 -125.993 16.3469 -5.82557 142.89 TIMING: 234880 CPU: 712.015, 0.0029565/step Wall: 712.015, 0.0029565/step, 0.21773 hours remaining, 208.257812 MB of memory in use. ENERGY: 234880 689.5436 2118.1803 1955.5757 116.6932 -205768.9678 17674.4637 118.4066 0.0000 34364.4387 -148731.6661 300.1132 -183096.1048 -148625.8370 300.0106 5.3337 38.9670 558378.6523 -2.4722 -2.5171 PRESSURE: 234920 210.264 -178.267 15.7722 -71.0018 -121.373 -39.7786 18.8387 -91.2932 22.0635 GPRESSURE: 234920 228.546 -155.432 22.2435 -16.8538 -57.7452 -10.1831 9.32566 -54.7625 40.5938 PRESSAVG: 234920 -48.9495 -125.483 131.575 -15.1073 -99.5146 -49.3859 149.622 -52.2043 102.112 GPRESSAVG: 234920 -52.3974 -130.711 131.236 -16.8394 -95.8951 -52.246 144.489 -50.2089 102.588 TIMING: 234920 CPU: 712.136, 0.00302021/step Wall: 712.136, 0.00302021/step, 0.222388 hours remaining, 208.257812 MB of memory in use. ENERGY: 234920 716.9938 2049.0433 1954.8711 121.4675 -205662.9902 17648.5285 116.1332 0.0000 34369.0432 -148686.9097 300.1534 -183055.9528 -148592.4924 300.1832 36.9848 70.4648 557736.5083 -15.4506 -15.2350 PRESSURE: 234960 -397.463 68.162 5.70038 135.733 -277.752 81.456 -40.1966 -123.35 -249.177 GPRESSURE: 234960 -354.604 67.6176 -5.61048 168.704 -268.059 108.065 7.51463 -65.6369 -207.51 PRESSAVG: 234960 31.8481 71.2407 51.8504 155.134 -57.3222 93.631 25.3582 -48.4079 66.777 GPRESSAVG: 234960 31.7204 75.0077 46.1969 156.463 -64.3443 95.083 31.9139 -51.69 73.2167 TIMING: 234960 CPU: 712.255, 0.00298878/step Wall: 712.255, 0.00298878/step, 0.220041 hours remaining, 208.257812 MB of memory in use. ENERGY: 234960 774.3257 2099.7251 1963.6178 100.0357 -205485.1067 17576.6037 124.6393 0.0000 34180.8038 -148665.3556 298.5095 -182846.1594 -148565.1230 300.1954 -308.1305 -276.7244 558673.6340 13.7676 13.5309 WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 235000 -38.2009 -85.8022 176.774 -0.937796 -110.76 79.1648 158.189 -47.4309 -249.267 GPRESSURE: 235000 -24.4625 -172.232 155.009 54.3625 -52.2533 83.1027 217.065 -30.9519 -236.827 PRESSAVG: 235000 25.1801 -4.73113 133.831 74.1078 -63.2492 109.583 104.789 -74.4367 -97.2973 GPRESSAVG: 235000 20.4851 -9.83645 138.984 83.6068 -57.7452 108.639 105.01 -74.9522 -98.042 TIMING: 235000 CPU: 712.463, 0.00517942/step Wall: 712.463, 0.00517942/step, 0.381263 hours remaining, 208.382812 MB of memory in use. ENERGY: 235000 717.6731 2068.8181 1983.1410 117.9174 -205222.9563 17421.5250 122.1103 0.0000 34163.5371 -148628.2342 298.3587 -182791.7713 -148533.9912 299.4052 -132.7426 -104.5142 558000.4277 -45.1222 -45.1007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 PRESSURE: 235040 163.949 40.4496 107.35 102.517 186.052 -81.975 83.7049 -95.5616 -197.63 GPRESSURE: 235040 161.252 -2.74876 120.958 156.571 204.36 -96.1368 68.2192 -95.4995 -118.219 PRESSAVG: 235040 -1.06491 -48.8853 37.219 23.1969 123.826 -25.8518 22.6143 -95.8698 -15.6528 GPRESSAVG: 235040 3.06903 -43.7756 40.4688 16.9515 122.126 -25.7315 22.267 -99.718 -19.1508 TIMING: 235040 CPU: 712.582, 0.00297996/step Wall: 712.582, 0.00297996/step, 0.219325 hours remaining, 208.382812 MB of memory in use. ENERGY: 235040 717.1892 2046.4548 1986.9845 107.5901 -205890.7235 17808.9861 117.7079 0.0000 34534.8006 -148571.0104 301.6010 -183105.8110 -148480.5937 300.3782 50.7903 82.4644 556214.5171 35.7027 35.3479 PRESSURE: 235080 -162.047 -21.9099 30.9106 14.858 49.6771 -107.49 -11.1004 -46.1453 40.0766 GPRESSURE: 235080 -80.1852 -126.797 93.1877 38.5465 17.6496 -36.5712 47.4065 -65.0952 98.5909 PRESSAVG: 235080 9.91414 36.0545 87.8887 77.8805 49.5908 3.35633 45.9334 24.5018 -31.0021 GPRESSAVG: 235080 13.7492 25.8832 83.7904 77.0965 45.7359 15.6842 45.5572 21.1277 -28.4458 TIMING: 235080 CPU: 712.701, 0.00296984/step Wall: 712.701, 0.00296985/step, 0.218548 hours remaining, 208.382812 MB of memory in use. ENERGY: 235080 747.0866 2071.0450 1961.7980 118.3190 -205936.7275 17674.4007 114.0619 0.0000 34678.4797 -148571.5366 302.8558 -183250.0163 -148467.6565 301.3575 -24.0976 12.0184 556806.8475 9.5009 10.3464 PRESSURE: 235120 -147.273 35.61 49.2922 23.5011 199.649 -157.729 -68.8387 -17.4601 7.0596 GPRESSURE: 235120 -143.964 4.90441 22.7618 66.0275 178.499 -180.773 -49.1324 -58.7435 117.085 PRESSAVG: 235120 -121.385 -38.6951 50.5152 -21.0669 104.433 -131.738 -8.445 -21.8177 70.1755 GPRESSAVG: 235120 -124.092 -31.8311 48.0558 -23.9824 104.837 -137.165 -5.52304 -18.4346 72.9159 TIMING: 235120 CPU: 712.816, 0.00289172/step Wall: 712.816, 0.00289172/step, 0.212766 hours remaining, 208.382812 MB of memory in use. ENERGY: 235120 706.2624 2125.7774 1944.6042 104.3127 -205533.8821 17701.1067 122.4127 0.0000 34197.9635 -148631.4427 298.6593 -182829.4062 -148528.7897 300.2420 19.8117 50.5400 557062.0104 17.7413 17.8869 PRESSURE: 235160 -140.552 18.2808 109.665 19.6411 -184.499 8.82073 -24.4027 189.722 -221.098 GPRESSURE: 235160 -149.407 -3.70252 48.9195 15.7909 -149.69 -18.4163 -41.6372 175.419 -167.664 PRESSAVG: 235160 -88.6939 24.6216 122.071 11.0854 63.7067 -166.218 -15.7525 -1.10851 -39.4222 GPRESSAVG: 235160 -89.4409 22.7001 122.992 17.3563 66.5256 -170.393 -20.8258 -8.38106 -41.7136 TIMING: 235160 CPU: 712.931, 0.0028644/step Wall: 712.931, 0.00286439/step, 0.210724 hours remaining, 208.382812 MB of memory in use. ENERGY: 235160 699.6176 2070.7993 1944.8912 112.0104 -205293.4668 17300.4411 120.7864 0.0000 34440.9744 -148603.9466 300.7816 -183044.9210 -148501.9439 299.6743 -182.0497 -155.5869 557568.4725 -21.4698 -21.5430 PRESSURE: 235200 100.402 -67.1805 141.81 -83.9601 271.748 -57.4729 82.2966 106.735 371.192 GPRESSURE: 235200 142.443 -106.024 127.907 -32.198 341.134 45.2034 80.8105 102.189 365.884 PRESSAVG: 235200 79.152 -69.5133 97.9968 -68.6478 -23.3095 -114.36 18.6209 66.0548 -76.5544 GPRESSAVG: 235200 73.7086 -77.4069 100.282 -65.423 -16.7721 -113.588 20.1465 77.2706 -77.3152 TIMING: 235200 CPU: 713.048, 0.00291887/step Wall: 713.048, 0.00291887/step, 0.214699 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: 235200 742.1374 2117.4583 1931.4791 105.8609 -206092.6622 17898.9844 111.8971 0.0000 34498.6106 -148686.2345 301.2849 -183184.8451 -148593.9218 300.9138 247.7806 283.1534 555753.2099 -6.9040 -6.7929 PRESSURE: 235240 136.426 -35.0272 -109.859 -107.489 16.6229 85.6214 -126.609 185.41 31.8779 GPRESSURE: 235240 181.962 65.7458 -94.6294 -225.877 80.4117 33.8962 -115.626 134.612 15.2733 PRESSAVG: 235240 45.7118 48.5483 8.39119 6.99318 -34.7088 -49.233 -17.2261 74.3091 0.241606 GPRESSAVG: 235240 50.2618 53.4336 0.910942 7.31101 -33.8019 -46.4438 -3.45695 71.7833 -4.18538 TIMING: 235240 CPU: 713.163, 0.00288752/step Wall: 713.163, 0.00288752/step, 0.212361 hours remaining, 208.382812 MB of memory in use. ENERGY: 235240 709.9507 2046.3032 1978.6824 129.8991 -205756.8364 17716.3046 110.1858 0.0000 34300.3548 -148765.1558 299.5535 -183065.5106 -148668.2468 299.5414 61.6422 92.5489 556681.8624 3.7482 4.0915 PRESSURE: 235280 -249.131 39.4797 77.6661 -42.3283 -47.6051 -139.663 130.006 -39.2347 -52.6536 GPRESSURE: 235280 -177.015 -21.3417 76.9203 -41.7549 -54.9993 -183.758 108.518 68.8515 -18.4857 PRESSAVG: 235280 -161.866 -7.03234 0.963683 -102.713 82.4568 -9.06782 8.12533 85.4765 170.855 GPRESSAVG: 235280 -161.07 2.26499 -1.28353 -115.627 75.7147 -7.08832 7.51773 81.5811 178.755 TIMING: 235280 CPU: 713.281, 0.00294366/step Wall: 713.281, 0.00294366/step, 0.216457 hours remaining, 208.382812 MB of memory in use. ENERGY: 235280 762.6662 2052.3621 1956.7057 109.8918 -205670.7205 17470.2327 121.2819 0.0000 34560.3350 -148637.2451 301.8240 -183197.5801 -148536.5358 300.9954 -116.4633 -83.4999 557245.9940 30.4818 31.1333 PRESSURE: 235320 -173.661 -87.9824 64.8088 -46.3666 -89.1749 -177.792 115.523 7.66294 99.7612 GPRESSURE: 235320 -153.489 -127.896 146.58 -2.49515 -23.9467 -193.182 99.449 34.9222 111.753 PRESSAVG: 235320 -16.6743 -17.5867 -3.2157 -35.9755 -152.444 -207.05 57.753 -58.4452 107.105 GPRESSAVG: 235320 -8.0996 -25.2724 -4.75965 -35.8406 -155.288 -207.79 49.3294 -52.2267 100.355 TIMING: 235320 CPU: 713.398, 0.00293887/step Wall: 713.398, 0.00293888/step, 0.216073 hours remaining, 208.382812 MB of memory in use. ENERGY: 235320 701.1166 2083.6803 1973.7375 119.0193 -205565.2712 17435.7718 126.9166 0.0000 34467.6986 -148657.3305 301.0150 -183125.0291 -148556.7156 300.6781 -54.3582 -21.8942 556700.2337 -20.6709 -21.0109 PRESSURE: 235360 -213.097 -245.457 13.318 -108.93 -279.489 -47.5165 38.7125 -1.68875 -341.564 GPRESSURE: 235360 -174.562 -183.545 47.8205 -148.841 -193.5 -63.8206 9.86896 -17.4253 -361.905 PRESSAVG: 235360 -74.557 -109.332 84.4652 -11.297 -2.63588 -84.6311 110.593 21.2511 125.763 GPRESSAVG: 235360 -75.6251 -110.104 88.9107 -1.15078 -3.1592 -88.3722 110.4 15.6721 127.413 TIMING: 235360 CPU: 713.514, 0.0028975/step Wall: 713.514, 0.0028975/step, 0.212999 hours remaining, 208.382812 MB of memory in use. ENERGY: 235360 744.1880 2114.1273 1987.3903 113.1903 -205540.2185 17429.6491 108.8910 0.0000 34361.5520 -148681.2305 300.0880 -183042.7825 -148594.8956 299.9824 -278.0497 -243.3222 557278.3212 16.1899 16.2095 PRESSURE: 235400 54.5463 -115.451 160.019 22.0433 -268.894 -1.07035 209.543 -75.3246 -195.452 GPRESSURE: 235400 33.4662 -94.2345 255.352 47.688 -239.856 -81.5026 171.348 -49.7137 -106.975 PRESSAVG: 235400 72.9636 -107.809 133.439 39.5684 -92.9688 25.1972 181.725 29.9851 -116.943 GPRESSAVG: 235400 70.4881 -106.573 131.549 27.909 -91.7475 13.7391 184.258 37.7576 -114.584 TIMING: 235400 CPU: 713.631, 0.00293003/step Wall: 713.631, 0.00293003/step, 0.215358 hours remaining, 208.382812 MB of memory in use. ENERGY: 235400 744.3453 2066.7579 1980.8220 112.6888 -205574.1918 17500.1158 112.6894 0.0000 34384.6505 -148672.1222 300.2897 -183056.7726 -148577.7119 299.6727 -136.6000 -104.4551 556052.2659 -45.6495 -45.2813 PRESSURE: 235440 -77.7657 -0.97379 73.8456 85.1917 5.25791 -60.6403 111.003 -190.532 -89.7663 GPRESSURE: 235440 -72.6159 -75.145 -34.8604 81.7895 81.5236 -107.182 50.5002 -174.423 -70.069 PRESSAVG: 235440 39.5708 -102.091 80.3214 10.1563 18.3656 4.15999 107.29 -117.963 5.50481 GPRESSAVG: 235440 35.9401 -106.996 87.356 20.4904 21.5709 12.0467 108.263 -123.004 5.59401 TIMING: 235440 CPU: 713.753, 0.00304461/step Wall: 713.753, 0.00304461/step, 0.223745 hours remaining, 208.382812 MB of memory in use. ENERGY: 235440 761.8256 2069.6454 1965.9857 107.6489 -206029.3561 17866.5095 115.8297 0.0000 34454.2097 -148687.7014 300.8972 -183141.9112 -148599.1022 300.5791 -54.0914 -20.3871 555427.9201 21.1471 21.0350 PRESSURE: 235480 -238.296 32.6912 2.16902 44.9611 79.9962 -4.05526 33.3963 -173.912 -69.048 GPRESSURE: 235480 -204.752 22.1717 101.394 111.352 159.444 -27.0519 -49.3589 -86.5685 -76.1557 PRESSAVG: 235480 -56.9231 -5.5079 80.8197 52.3044 110.804 11.4919 128.363 -142.56 -76.5482 GPRESSAVG: 235480 -54.9186 -6.7272 80.8252 57.4814 109.442 11.4817 129.837 -145.223 -77.093 TIMING: 235480 CPU: 713.869, 0.00289537/step Wall: 713.869, 0.00289537/step, 0.212745 hours remaining, 208.382812 MB of memory in use. ENERGY: 235480 761.5067 2094.3170 1953.3491 102.0839 -205768.9011 17671.9448 119.4167 0.0000 34342.8952 -148723.3878 299.9250 -183066.2830 -148623.6118 300.2657 -75.7827 -40.4880 556799.9388 -7.5558 -7.5231 PRESSURE: 235520 35.2197 149.985 -16.9569 119.489 -87.4204 139.257 -20.7344 -38.5865 -4.01057 GPRESSURE: 235520 20.3959 221.864 -7.96158 11.5252 -69.3286 -30.1446 -100.933 62.3641 86.4463 PRESSAVG: 235520 43.478 -2.19974 13.8742 -17.5395 -100.267 82.2635 16.8774 -86.8328 1.78285 GPRESSAVG: 235520 45.9069 17.3601 15.9678 -26.7562 -98.7148 81.191 11.0384 -83.5045 -2.46808 TIMING: 235520 CPU: 713.987, 0.00295359/step Wall: 713.987, 0.00295359/step, 0.216991 hours remaining, 208.382812 MB of memory in use. ENERGY: 235520 758.2988 2100.7507 1951.4311 118.9949 -206004.9208 17721.3659 117.5429 0.0000 34560.0647 -148676.4718 301.8216 -183236.5365 -148578.1768 300.1024 -18.7371 12.5045 556229.8690 -18.3353 -18.4253 PRESSURE: 235560 32.981 64.549 114.584 29.7347 -137.086 112.148 148.372 -18.4944 -110.749 GPRESSURE: 235560 15.3949 74.448 53.08 83.2951 -55.8512 92.1947 175.535 -47.4648 -75.9551 PRESSAVG: 235560 10.6657 -10.8783 55.384 -49.6698 18.599 44.4125 65.9385 -118.096 83.6073 GPRESSAVG: 235560 10.9226 -31.5183 51.3293 -43.0579 15.0754 47.5667 67.4994 -121.566 85.1291 TIMING: 235560 CPU: 714.106, 0.00296667/step Wall: 714.106, 0.00296666/step, 0.217918 hours remaining, 208.382812 MB of memory in use. ENERGY: 235560 725.0770 2111.7777 1982.3950 116.5525 -205756.5955 17649.5728 110.8880 0.0000 34346.9745 -148713.3582 299.9607 -183060.3327 -148614.0397 299.6693 -71.6180 -38.8038 556663.3668 37.6240 37.0424 PRESSURE: 235600 -270.465 49.6256 15.8163 34.0931 73.5608 141.206 -29.2835 104.058 -350.472 GPRESSURE: 235600 -226.958 61.3696 54.0795 18.545 86.9174 -17.2203 -59.0943 97.4668 -309.144 PRESSAVG: 235600 -53.8111 24.7256 6.359 -7.72535 79.4609 201.22 22.2048 115.435 -42.1009 GPRESSAVG: 235600 -56.3863 29.1973 5.24542 -4.14932 86.6757 201.915 26.8979 111.053 -47.3486 TIMING: 235600 CPU: 714.223, 0.00292841/step Wall: 714.223, 0.00292841/step, 0.215075 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: 235600 750.2678 2065.4904 1962.5628 120.0815 -205880.0582 17777.8752 108.5226 0.0000 34367.2007 -148728.0573 300.1373 -183095.2580 -148635.7549 300.6297 -182.4588 -149.7282 557579.8452 -5.4837 -5.6864 PRESSURE: 235640 49.7012 -88.1214 60.9732 -36.3835 124.722 231.615 -113.201 263.255 -242.812 GPRESSURE: 235640 52.4539 -2.10361 105.825 -93.6111 195.165 205.454 -69.6895 223.258 -211.37 PRESSAVG: 235640 24.3079 -1.61806 167.741 11.6817 113.307 103.214 44.5223 100.346 -59.2008 GPRESSAVG: 235640 20.7502 12.4207 173.476 5.08931 111.243 102.79 39.0333 106.204 -52.9941 TIMING: 235640 CPU: 714.341, 0.00294254/step Wall: 714.341, 0.00294254/step, 0.216081 hours remaining, 208.382812 MB of memory in use. ENERGY: 235640 748.6372 2044.5773 1965.7982 96.8441 -206107.0340 17822.6084 120.0642 0.0000 34616.4890 -148692.0157 302.3144 -183308.5046 -148587.8335 299.8459 -22.7961 12.0830 556667.3132 26.1380 26.3332 PRESSURE: 235680 -48.9157 -56.2334 85.9139 -26.0006 124.967 -117.186 -89.9121 -1.53958 -38.1644 GPRESSURE: 235680 10.2999 -44.1591 151.386 -9.82636 107.346 -155.025 -28.5297 6.29573 18.71 PRESSAVG: 235680 8.9436 -25.589 116.118 24.5999 36.3908 -2.82915 -76.0769 91.7122 -9.65538 GPRESSAVG: 235680 17.4404 -31.1141 117.785 29.7399 30.61 -8.18074 -70.1599 95.2928 -11.8849 TIMING: 235680 CPU: 714.459, 0.00295189/step Wall: 714.459, 0.00295189/step, 0.216734 hours remaining, 208.382812 MB of memory in use. ENERGY: 235680 672.9714 2094.0865 1980.0161 112.3196 -205890.1278 17631.6406 128.2596 0.0000 34536.1725 -148734.6615 301.6130 -183270.8340 -148627.7754 300.6399 12.6289 45.4519 557404.3606 11.8930 12.0552 PRESSURE: 235720 -51.7221 -10.6719 29.3154 3.66 -144.447 -81.9415 -19.3134 -30.7141 -221.784 GPRESSURE: 235720 -25.7959 -16.4175 -8.15914 29.8918 -136.121 -43.1943 13.3382 -49.7846 -158.424 PRESSAVG: 235720 -17.6476 -20.7646 32.4797 8.24629 -10.4815 -88.4779 -71.3933 -5.38878 -11.5396 GPRESSAVG: 235720 -24.557 -30.8052 35.849 1.51141 -11.4987 -91.8728 -82.3848 -5.83796 -2.9329 TIMING: 235720 CPU: 714.576, 0.00292028/step Wall: 714.576, 0.00292028/step, 0.214381 hours remaining, 208.382812 MB of memory in use. ENERGY: 235720 728.3193 2114.8516 1966.1674 108.3751 -205611.9645 17519.8612 123.0283 0.0000 34315.1237 -148736.2379 299.6825 -183051.3616 -148640.6377 299.4245 -139.3174 -106.7805 558249.3796 -13.2229 -12.9962 PRESSURE: 235760 245.151 -12.7447 37.2755 8.658 -225.927 101.086 -13.1453 115.706 25.4997 GPRESSURE: 235760 237.813 -2.54358 -23.3644 17.2741 -179.088 42.0618 122.252 146.061 81.3089 PRESSAVG: 235760 66.1285 -81.0401 25.7556 -60.2247 -27.3599 57.091 -29.4601 72.3878 8.26297 GPRESSAVG: 235760 64.0638 -77.8574 20.7371 -62.6424 -28.0097 59.2669 -29.8813 73.9315 8.41622 TIMING: 235760 CPU: 714.693, 0.00293875/step Wall: 714.693, 0.00293874/step, 0.215704 hours remaining, 208.382812 MB of memory in use. ENERGY: 235760 770.2080 2067.4812 1961.9136 118.9690 -206019.3175 18024.7657 120.5343 0.0000 34220.2009 -148735.2447 298.8535 -182955.4456 -148638.6935 300.1720 14.9079 46.6778 558032.1837 15.6772 14.8234 PRESSURE: 235800 149.961 -98.5352 16.2355 -56.9235 135.571 158.783 4.51495 230.386 79.1797 GPRESSURE: 235800 197.226 -43.3943 -57.6885 -71.9286 184.238 196.512 -63.2719 198.052 77.5839 PRESSAVG: 235800 191.333 -40.6085 -50.8894 -13.8463 6.45499 123.261 -80.1973 164.053 -84.3448 GPRESSAVG: 235800 191.539 -40.3537 -60.2654 -16.6855 11.4143 122.084 -68.8455 167.1 -88.0147 TIMING: 235800 CPU: 714.81, 0.00291779/step Wall: 714.81, 0.00291779/step, 0.214133 hours remaining, 208.382812 MB of memory in use. ENERGY: 235800 740.6762 2114.2997 1952.9215 126.7078 -206117.0537 17923.4325 113.3338 0.0000 34278.0495 -148867.6327 299.3587 -183145.6822 -148773.2830 299.2762 121.5707 153.0160 557253.2216 37.8145 38.3128 PRESSURE: 235840 -111.761 -74.0942 -383.025 -67.5125 -140.847 -4.79178 -294.501 48.9867 -257.374 GPRESSURE: 235840 -108.787 -113.578 -331.273 -4.69501 -117.428 -27.6644 -232.102 109.298 -175.255 PRESSAVG: 235840 -38.8807 -88.3853 -110.99 -62.7987 -16.5374 -10.1975 -53.9932 69.3387 15.6273 GPRESSAVG: 235840 -40.5838 -88.9114 -103.327 -57.5864 -17.6531 -6.43389 -56.5644 65.4835 15.9106 TIMING: 235840 CPU: 714.927, 0.00292469/step Wall: 714.927, 0.00292469/step, 0.214607 hours remaining, 208.382812 MB of memory in use. ENERGY: 235840 690.5938 2135.7887 1974.4984 114.9822 -205768.3817 17642.0853 117.5661 0.0000 34235.1960 -148857.6712 298.9845 -183092.8671 -148763.3248 300.2231 -169.9939 -133.8234 558155.3193 -13.2636 -14.1088 PRESSURE: 235880 -92.0018 -181.876 -138.154 -142.988 11.0184 -26.9003 -18.1168 8.24855 -18.135 GPRESSURE: 235880 -39.9029 -197.934 -215.132 -140.479 59.3112 -59.0451 38.2394 73.1992 -14.3768 PRESSAVG: 235880 47.0593 -145.48 -181.456 -115.741 -30.4446 61.8701 -80.6574 103.739 -68.0707 GPRESSAVG: 235880 53.3426 -135.815 -181.99 -121.469 -31.5312 52.2634 -78.3373 108.507 -72.2934 TIMING: 235880 CPU: 715.043, 0.00291262/step Wall: 715.043, 0.00291262/step, 0.21369 hours remaining, 208.382812 MB of memory in use. ENERGY: 235880 721.6296 2127.1389 1974.0806 115.7047 -206122.9686 17780.5795 127.8352 0.0000 34453.0531 -148822.9471 300.8871 -183276.0002 -148718.9727 299.8612 -33.0394 1.6771 557011.8844 -17.1520 -16.8273 PRESSURE: 235920 -256.713 -70.68 -142.171 -89.522 13.4986 8.71887 19.5643 -28.8789 -107.677 GPRESSURE: 235920 -234.773 -0.989831 -151.914 -115.414 13.6214 58.3486 -48.7134 -16.6241 -39.3958 PRESSAVG: 235920 -58.4206 -42.3565 -197.161 -42.7132 -40.761 35.2534 -64.3472 34.5741 15.067 GPRESSAVG: 235920 -63.6062 -47.6102 -193.231 -39.8042 -44.5809 38.0453 -69.9481 35.088 23.0451 TIMING: 235920 CPU: 715.161, 0.00295084/step Wall: 715.161, 0.00295084/step, 0.216461 hours remaining, 208.382812 MB of memory in use. ENERGY: 235920 724.5582 2078.0547 1985.9988 116.5661 -205686.6675 17522.3608 125.2906 0.0000 34343.2219 -148790.6165 299.9279 -183133.8384 -148685.9831 299.7455 -116.9637 -86.8492 557988.5582 -28.0382 -28.3806 PRESSURE: 235960 -55.037 -36.2374 -4.51132 -51.0104 234.792 314.149 56.4343 220.385 483.057 GPRESSURE: 235960 15.3348 -66.8702 90.2283 -1.93748 228.9 370.69 57.1103 242.02 514.934 PRESSAVG: 235960 -207.917 -59.777 -53.675 -70.2736 179.375 106.565 69.8462 48.1217 118.029 GPRESSAVG: 235960 -203.363 -63.0578 -57.193 -66.5052 183.109 115.084 74.0756 47.2702 109.967 TIMING: 235960 CPU: 715.28, 0.00296826/step Wall: 715.28, 0.00296826/step, 0.217705 hours remaining, 208.382812 MB of memory in use. ENERGY: 235960 737.2210 2071.3585 1996.5649 120.0348 -206244.0171 17944.1787 125.4961 0.0000 34356.1518 -148893.0111 300.0408 -183249.1630 -148799.6109 299.8450 220.9375 253.0562 556090.0493 29.8291 29.9048 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 236000 WRITING COORDINATES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART COORDINATES PRESSURE: 236000 -329.944 -43.3751 141.683 -20.372 21.8596 154.615 41.3861 0.388311 -5.22924 GPRESSURE: 236000 -295.953 27.3478 109.726 -87.8791 37.5876 227.397 11.4042 -41.1539 42.0656 PRESSAVG: 236000 -96.0925 90.7767 139.654 86.3466 30.6594 250.725 115.684 124.431 124.097 GPRESSAVG: 236000 -100.508 92.7476 138.796 81.7355 35.8504 257.991 112.264 116.656 123.239 TIMING: 236000 CPU: 715.435, 0.00388132/step Wall: 715.435, 0.00388132/step, 0.28463 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: 236000 750.9854 2095.6808 1961.8901 114.2618 -205864.1780 17623.8720 118.6132 0.0000 34454.6121 -148744.2627 300.9007 -183198.8748 -148658.1320 301.0968 -104.4379 -72.1000 557133.4944 19.5545 19.5273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 236000 WRITING VELOCITIES TO RESTART FILE AT STEP 236000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 236040 222.491 -26.4381 107.374 36.2186 -31.2709 17.248 -49.1835 -192.293 63.6639 GPRESSURE: 236040 265.231 44.1992 70.1156 31.4795 5.83569 67.9885 45.1262 -216.237 78.1878 PRESSAVG: 236040 3.20228 -63.3749 111.1 -12.7111 -40.415 122.11 -13.097 -60.3073 -31.4214 GPRESSAVG: 236040 4.61073 -63.8777 114.677 -14.089 -40.4141 104.251 -9.16577 -50.8013 -32.6517 TIMING: 236040 CPU: 715.56, 0.00310345/step Wall: 715.56, 0.00310345/step, 0.227552 hours remaining, 208.382812 MB of memory in use. ENERGY: 236040 751.5900 2063.9639 1939.9845 116.6553 -206544.3512 18020.8215 119.9680 0.0000 34602.7007 -148928.6672 302.1940 -183531.3679 -148826.0569 301.3707 84.9614 116.4181 556653.8849 -22.8780 -22.8184 PRESSURE: 236080 182.803 -72.9193 228.459 -16.9952 -46.6795 149.606 77.3544 -19.2048 -272.556 GPRESSURE: 236080 164.916 -55.7284 267.019 -44.358 42.6768 125.001 84.9089 34.7931 -241.845 PRESSAVG: 236080 85.8896 -74.1726 118.295 -9.52598 -25.9065 42.4621 -42.9699 -167.277 37.2175 GPRESSAVG: 236080 83.8009 -79.0653 120.476 6.69672 -32.2442 44.4982 -47.0075 -170.742 43.8784 TIMING: 236080 CPU: 715.676, 0.0029203/step Wall: 715.676, 0.0029203/step, 0.21409 hours remaining, 208.382812 MB of memory in use. ENERGY: 236080 737.1287 2124.0869 1976.3401 111.3521 -205766.5177 17724.0809 115.7634 0.0000 34084.3871 -148893.3785 297.6674 -182977.7656 -148795.6625 300.0555 -45.4777 -11.4172 557017.9613 32.4002 31.8117 PRESSURE: 236120 -116.086 -58.7055 11.2086 -83.2237 -140.012 89.9301 -180.136 22.3665 9.58355 GPRESSURE: 236120 -76.0857 -36.6591 64.3187 -161.648 -39.7149 3.61355 -180.94 122.449 -18.3266 PRESSAVG: 236120 24.272 -40.5058 193.369 -26.4575 -9.19159 79.482 27.3402 -45.905 -43.3192 GPRESSAVG: 236120 29.314 -40.051 186.587 -30.8239 -6.95579 99.0238 33.0319 -58.4378 -49.3715 TIMING: 236120 CPU: 715.795, 0.00296632/step Wall: 715.795, 0.00296632/step, 0.217431 hours remaining, 208.382812 MB of memory in use. ENERGY: 236120 768.4584 2129.3621 1963.5814 117.3396 -205771.7694 17601.0318 113.6856 0.0000 34225.8987 -148852.4119 298.9033 -183078.3105 -148754.4465 298.7205 -82.1714 -44.7091 557148.0986 -9.4129 -9.0044 PRESSURE: 236160 -250.636 37.9614 108.883 -1.53931 -289.567 -30.3047 -9.61387 -6.74782 206.892 GPRESSURE: 236160 -212.668 94.656 122.384 -80.9196 -253.693 -32.989 -30.7245 -43.7071 220.069 PRESSAVG: 236160 26.7039 20.6335 105.952 -18.5793 -152.536 60.6801 -62.0387 34.0425 156.789 GPRESSAVG: 236160 28.787 17.5355 103.298 -15.3292 -148.852 54.2983 -63.8915 31.4539 150.686 TIMING: 236160 CPU: 715.912, 0.00291962/step Wall: 715.912, 0.00291962/step, 0.213976 hours remaining, 208.382812 MB of memory in use. ENERGY: 236160 695.4950 2078.3789 1978.4990 117.6078 -206054.8430 17833.1799 125.5854 0.0000 34404.4609 -148821.6361 300.4627 -183226.0970 -148720.0572 299.5137 -111.1034 -82.0972 557302.1015 10.3193 10.2070 PRESSURE: 236200 -109.554 -71.7646 -80.4841 -124.701 -151.115 -191.461 -110.27 -110.642 88.1068 GPRESSURE: 236200 -76.582 -88.7106 -75.9025 -112.101 -103.679 -230.841 -108.157 -134.248 105.825 PRESSAVG: 236200 54.9737 26.867 -8.68406 -21.004 -104.239 -180.409 -82.681 -123.05 29.1438 GPRESSAVG: 236200 48.9167 32.569 -9.85318 -21.3536 -104.766 -186.695 -89.1574 -121.071 36.4057 TIMING: 236200 CPU: 716.03, 0.0029611/step Wall: 716.03, 0.0029611/step, 0.216983 hours remaining, 208.382812 MB of memory in use. ENERGY: 236200 757.8536 2049.6712 1975.3867 100.3094 -206070.4878 17961.7722 124.0956 0.0000 34304.2772 -148797.1220 299.5878 -183101.3992 -148700.2005 300.0284 -57.5204 -24.8121 557034.9084 -6.7073 -6.4813 PRESSURE: 236240 7.54488 -146.571 -89.3352 -238.817 110.811 -212.906 -60.4787 -63.8662 182.346 GPRESSURE: 236240 31.4982 -132.326 -82.2971 -260.575 123.966 -164.436 -130.152 -144.295 237.192 PRESSAVG: 236240 1.58235 -147.406 -112.084 -214.895 62.3449 -216.28 -107.309 -98.2099 91.6348 GPRESSAVG: 236240 2.44671 -145.936 -114.642 -221.109 60.0167 -218.243 -99.7501 -95.2171 92.1265 TIMING: 236240 CPU: 716.148, 0.00294207/step Wall: 716.148, 0.00294207/step, 0.215556 hours remaining, 208.382812 MB of memory in use. ENERGY: 236240 780.1182 2051.9471 1996.0521 114.2195 -206380.1066 17944.1471 119.0636 0.0000 34568.0497 -148806.5094 301.8914 -183374.5591 -148709.3132 300.2048 100.2340 130.8854 556667.0914 51.8540 51.5300 PRESSURE: 236280 -251.404 21.5188 54.4902 -89.9289 -139.814 -193.209 58.7403 -22.4444 -141.203 GPRESSURE: 236280 -169.287 35.6482 98.1009 -43.0102 -83.6696 -259.341 71.4495 4.06845 -168.023 PRESSAVG: 236280 -50.8833 8.79673 -74.9425 -108.102 -21.8918 -214.721 -36.2017 -54.6824 45.1185 GPRESSAVG: 236280 -52.0019 8.85882 -72.228 -106.325 -17.1711 -227.907 -41.8651 -39.5863 41.8771 TIMING: 236280 CPU: 716.266, 0.00295316/step Wall: 716.266, 0.00295316/step, 0.216336 hours remaining, 208.382812 MB of memory in use. ENERGY: 236280 767.0313 2090.5281 1990.2969 110.8757 -205797.4933 17457.5340 129.4016 0.0000 34445.9619 -148805.8637 300.8252 -183251.8256 -148708.4890 300.2474 -177.4734 -140.3266 556858.5236 -9.2189 -9.0986 LDB: ============= START OF LOAD BALANCING ============== 719.676 LDB: ============== END OF LOAD BALANCING =============== 719.677 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 719.678 PRESSURE: 236320 -309.609 -85.8546 149.433 -124.715 22.9245 -89.3747 117.546 27.8998 37.9629 GPRESSURE: 236320 -259.789 -134.777 94.1599 -86.079 -17.0269 -115.519 197.663 55.7478 124.032 PRESSAVG: 236320 -64.4759 -2.16808 95.4691 -73.5863 -35.7731 -166.86 70.1664 -17.9388 159.058 GPRESSAVG: 236320 -64.8918 -9.75212 106.566 -67.886 -42.4668 -145.269 69.0779 -32.1205 165.556 TIMING: 236320 CPU: 716.386, 0.00300503/step Wall: 716.386, 0.00300503/step, 0.220102 hours remaining, 206.511719 MB of memory in use. ENERGY: 236320 726.4954 2104.4543 1966.3885 111.4887 -205602.3927 17392.8111 113.5054 0.0000 34416.2016 -148771.0475 300.5652 -183187.2491 -148665.1840 300.7720 -82.9072 -50.9278 556814.5199 19.6031 19.3991 PRESSURE: 236360 -143.707 -31.1684 23.1214 -17.3167 -105.868 -127.435 -36.6391 -157.058 -79.5733 GPRESSURE: 236360 -116.845 -25.2915 30.0431 -5.15223 -78.6936 -200.213 -75.7732 -74.3686 -39.3373 PRESSAVG: 236360 -151.18 -50.9408 60.0755 -75.3928 54.3265 -47.7252 18.2301 -3.89559 -1.51006 GPRESSAVG: 236360 -141.908 -48.396 55.1101 -94.2026 49.506 -62.9403 16.5042 9.43523 -6.24741 TIMING: 236360 CPU: 716.503, 0.00292251/step Wall: 716.503, 0.00292251/step, 0.214025 hours remaining, 206.511719 MB of memory in use. ENERGY: 236360 769.6319 2048.3643 1987.5902 132.1517 -205719.6909 17539.5813 110.9560 0.0000 34443.7418 -148687.6738 300.8058 -183131.4156 -148586.7423 300.8833 -109.7161 -78.2918 557039.4582 -32.7879 -32.8832 LDB: ============= START OF LOAD BALANCING ============== 719.971 LDB: Largest compute 4820 load 0.029393 is 25.0% of average load 0.117720 LDB: Average compute 0.001719 is 1.5% of average load 0.117720 LDB: TIME 719.973 LOAD: AVG 0.11772 MAX 0.160573 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.512 MB LDB: TIME 719.973 LOAD: AVG 0.11772 MAX 0.160573 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.512 MB LDB: TIME 719.973 LOAD: AVG 0.11772 MAX 0.160573 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 719.975 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 719.979 PRESSURE: 236400 289.82 -263.235 -25.1549 -209.058 45.0968 -5.90439 -21.0385 -145.004 -99.5675 GPRESSURE: 236400 316.287 -133.553 -52.0483 -216.723 65.9475 19.311 4.23173 -85.8684 -49.8584 PRESSAVG: 236400 107.257 -39.5798 64.8372 14.2732 -44.2706 -67.6936 18.8967 -157.874 -80.8513 GPRESSAVG: 236400 99.6323 -35.422 62.2657 14.9265 -41.1535 -69.3521 25.6845 -165.121 -75.9095 TIMING: 236400 CPU: 716.628, 0.00313317/step Wall: 716.628, 0.00313317/step, 0.229417 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: 236400 735.0288 2029.1584 1995.2293 129.6045 -205623.7373 17687.9685 120.0432 0.0000 34285.4373 -148641.2672 299.4233 -182926.7045 -148546.0814 299.9169 78.4497 110.7920 557149.1022 -5.9551 -5.8102 PRESSURE: 236440 219.929 -88.2166 154.774 -57.5766 121.92 -95.3114 141.317 -204.023 -12.9543 GPRESSURE: 236440 270.171 -157.541 111.086 -23.4918 136.485 -94.443 231.43 -209.733 16.233 PRESSAVG: 236440 117.222 -54.4425 12.666 -3.21313 -40.8042 38.693 36.6598 -112.517 -145.957 GPRESSAVG: 236440 116.671 -54.2079 12.9576 0.16771 -38.5785 48.0935 34.0055 -121.108 -147.228 TIMING: 236440 CPU: 716.746, 0.00293579/step Wall: 716.746, 0.00293579/step, 0.214933 hours remaining, 207.617188 MB of memory in use. ENERGY: 236440 747.9563 2137.7538 1996.0242 115.4334 -206056.4984 17896.8452 118.5937 0.0000 34398.2856 -148645.6061 300.4088 -183043.8918 -148548.3673 300.3577 109.6317 140.9631 556246.4803 -23.1797 -23.0451 PRESSURE: 236480 -0.02984 -60.2214 158.337 -44.7801 -161.553 -25.096 23.4987 95.8279 139.918 GPRESSURE: 236480 17.6311 -57.8845 182.408 -113.384 -109.558 -63.8334 0.187559 104.264 168.618 PRESSAVG: 236480 25.71 -32.0639 155.187 -15.1807 74.457 -8.05875 77.7561 -5.80746 100.202 GPRESSAVG: 236480 27.402 -28.5611 160.214 -15.8217 72.4801 -25.2402 78.6811 10.5719 100.934 TIMING: 236480 CPU: 716.862, 0.00291039/step Wall: 716.862, 0.00291039/step, 0.213041 hours remaining, 207.617188 MB of memory in use. ENERGY: 236480 742.3234 2066.5287 2000.8040 116.9110 -205890.1556 17769.1679 115.4683 0.0000 34368.0688 -148710.8836 300.1449 -183078.9524 -148620.0281 301.5518 -7.2216 25.5636 556740.7067 66.7896 66.9386 PRESSURE: 236520 -45.825 -13.2886 94.2613 -68.2475 -89.8594 -18.0486 -103.824 235.441 47.457 GPRESSURE: 236520 8.04437 3.97727 124.038 21.1892 -66.0462 -154.155 -107.465 273.241 63.2143 PRESSAVG: 236520 88.8206 -67.5305 13.8617 -92.4962 -99.8558 -98.7475 -172.756 97.5049 7.53378 GPRESSAVG: 236520 88.0466 -68.328 2.02684 -93.0749 -93.61 -93.8079 -173.18 92.6189 2.3276 TIMING: 236520 CPU: 716.978, 0.00288111/step Wall: 716.978, 0.0028811/step, 0.210865 hours remaining, 207.617188 MB of memory in use. ENERGY: 236520 719.4115 2098.0728 1990.6989 112.3756 -205874.5763 17678.8708 137.0675 0.0000 34472.1422 -148665.9372 301.0538 -183138.0794 -148561.7311 300.5874 -29.4091 1.7375 556963.0210 -1.1671 -1.0786 PRESSURE: 236560 134.29 81.7973 57.86 -13.3597 -184.047 -153.44 -76.5031 14.1583 -74.6236 GPRESSURE: 236560 147.503 -28.659 1.77687 45.4317 -143.36 -194.855 0.209505 -2.45848 -22.4046 PRESSAVG: 236560 42.3203 -16.9722 143.299 -88.1355 -34.05 -48.8977 -15.4997 185.214 32.9796 GPRESSAVG: 236560 45.604 -14.1909 146.741 -89.8759 -42.2343 -33.9506 -19.4245 180.666 37.7426 TIMING: 236560 CPU: 717.094, 0.00291273/step Wall: 717.094, 0.00291273/step, 0.213147 hours remaining, 207.617188 MB of memory in use. ENERGY: 236560 727.2916 2109.9880 1986.2870 111.0667 -205869.6959 17695.6209 127.6755 0.0000 34303.0752 -148808.6910 299.5773 -183111.7662 -148714.9107 299.5923 -41.4602 -6.0872 557912.7858 13.7500 13.7041 PRESSURE: 236600 -46.4797 36.0436 8.62405 -58.8544 -188.702 161.569 -141.386 117.009 3.14805 GPRESSURE: 236600 -19.0908 54.4095 37.8494 -92.9399 -155.153 63.9133 -138.928 161.869 47.5957 PRESSAVG: 236600 -40.9065 0.82161 20.1706 -97.9975 -32.476 -5.29587 -126.989 44.5059 17.5541 GPRESSAVG: 236600 -45.0579 0.169522 26.7645 -93.1634 -32.8347 -14.8072 -125.651 53.3036 21.1888 TIMING: 236600 CPU: 717.211, 0.00291481/step Wall: 717.211, 0.00291481/step, 0.213267 hours remaining, 207.617188 MB of memory in use. ENERGY: 236600 792.9136 2055.3361 1982.4531 116.4152 -206163.4549 17913.0868 123.6588 0.0000 34465.3173 -148714.2740 300.9942 -183179.5913 -148614.4702 300.5528 -77.3446 -42.2162 558146.3986 -18.6095 -18.9013 PRESSURE: 236640 -42.4701 231.955 162.339 176.409 -139.133 131.184 112.675 -13.2599 -124.181 GPRESSURE: 236640 -74.5535 340.549 216.063 63.192 -55.5188 144.803 118.001 -46.8533 -85.652 PRESSAVG: 236640 105.53 164.401 148.369 83.5688 -75.2653 85.4117 46.4562 -28.8852 -34.4199 GPRESSAVG: 236640 113.264 164.038 146.309 84.2252 -74.2133 85.5976 49.2456 -29.6882 -44.0853 TIMING: 236640 CPU: 717.329, 0.00297009/step Wall: 717.329, 0.00297009/step, 0.217279 hours remaining, 207.617188 MB of memory in use. ENERGY: 236640 744.7724 2085.5537 2006.0045 105.9465 -205965.9002 17702.8362 117.8252 0.0000 34472.0135 -148730.9481 301.0527 -183202.9616 -148635.9334 300.9581 -101.9280 -71.9081 558919.1537 -1.3849 -1.6781 PRESSURE: 236680 -25.3462 51.8333 96.3572 37.0916 133.318 89.5559 0.878886 25.1013 -24.433 GPRESSURE: 236680 -0.313616 65.3741 66.3527 119.146 134.093 139.555 84.3413 -54.2882 58.718 PRESSAVG: 236680 28.3803 51.9592 81.5474 20.6347 122.196 159.763 16.8305 50.8036 -25.3076 GPRESSAVG: 236680 22.1963 49.0504 70.5996 28.2634 125.587 163.45 17.7195 42.4219 -22.2893 TIMING: 236680 CPU: 717.446, 0.00291434/step Wall: 717.446, 0.00291434/step, 0.213168 hours remaining, 207.617188 MB of memory in use. ENERGY: 236680 698.4173 2073.9160 1969.2674 118.7146 -205905.3466 17812.8365 116.1181 0.0000 34407.9455 -148708.1313 300.4931 -183116.0768 -148610.3700 300.0190 27.8464 64.1657 558260.1269 41.7563 41.8314 PRESSURE: 236720 233.639 134.575 74.5291 162.352 -95.4243 -20.8461 2.94594 -46.6567 288.976 GPRESSURE: 236720 267.267 115.255 158.96 76.8552 -20.5908 -18.6636 12.5988 -48.2553 268.055 PRESSAVG: 236720 19.6746 97.8656 90.3566 104.467 86.5386 -8.29841 4.30602 -51.3668 -66.8051 GPRESSAVG: 236720 21.1476 94.5181 92.882 101.865 84.1186 -12.7948 6.3439 -41.1951 -66.6833 TIMING: 236720 CPU: 717.563, 0.00291373/step Wall: 717.563, 0.00291374/step, 0.213091 hours remaining, 207.617188 MB of memory in use. ENERGY: 236720 697.7587 2050.9461 2006.2176 120.7630 -206206.2128 17930.0214 98.8955 0.0000 34564.9684 -148736.6420 301.8645 -183301.6104 -148634.2523 299.8098 142.3969 171.5772 558154.8177 13.1360 12.8609 PRESSURE: 236760 -184.871 -147.746 145.289 -125.777 71.4513 31.121 53.7205 -58.5185 15.36 GPRESSURE: 236760 -164.496 -104.97 112.104 -69.7957 150.727 -38.7874 161.457 -51.202 17.514 PRESSAVG: 236760 -56.9306 -1.53677 124.139 23.1061 45.7857 -84.1874 42.5464 -122.043 32.0315 GPRESSAVG: 236760 -63.8286 3.98511 132.638 20.1523 53.3383 -77.5858 44.2329 -130.079 32.4693 TIMING: 236760 CPU: 717.681, 0.0029517/step Wall: 717.681, 0.0029517/step, 0.215835 hours remaining, 207.617188 MB of memory in use. ENERGY: 236760 732.4905 2100.4613 1999.1138 98.9251 -205728.1787 17784.1817 108.7002 0.0000 34220.2865 -148684.0195 298.8543 -182904.3060 -148583.0695 299.9856 -32.6865 1.2482 559510.4263 6.9622 7.3263 PRESSURE: 236800 -132.706 -163.027 -140.27 -117.147 -127.026 -51.4798 -209.739 -92.1436 -346.447 GPRESSURE: 236800 -78.5056 -128.103 -127.959 -159.967 -185.041 -152.934 -229.662 10.2356 -242.37 PRESSAVG: 236800 33.9648 -158.163 -4.63708 -134.234 -5.25582 17.3838 -100.289 -68.4613 -12.5365 GPRESSAVG: 236800 40.9121 -156.85 -12.5102 -142.955 -14.4623 14.5539 -100.274 -63.4806 -9.56643 TIMING: 236800 CPU: 717.797, 0.00291185/step Wall: 717.797, 0.00291185/step, 0.212888 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: 236800 737.9147 2093.9319 2011.8862 105.6181 -205869.7848 17739.7141 122.1580 0.0000 34342.8026 -148715.7590 299.9242 -183058.5617 -148621.7713 299.7973 -202.0597 -168.6390 559616.0736 5.3908 5.6278 PRESSURE: 236840 -79.1694 -206.199 -121.18 -137.914 -387.047 147.217 -146.366 173.194 -177.922 GPRESSURE: 236840 -56.5218 -139.294 -119.872 -166.58 -329.546 95.3198 -103.153 143.227 -166.231 PRESSAVG: 236840 -2.89551 -257.389 19.5173 -192.39 49.4243 -44.6373 -29.8332 -40.9485 3.49318 GPRESSAVG: 236840 -7.98021 -263.637 27.5883 -187.725 50.9676 -44.9329 -35.1703 -40.4211 6.44672 TIMING: 236840 CPU: 717.914, 0.00292141/step Wall: 717.914, 0.00292141/step, 0.213555 hours remaining, 207.617188 MB of memory in use. ENERGY: 236840 759.1749 2012.1872 1996.7319 109.7078 -205548.5579 17625.2888 127.5272 0.0000 34331.9296 -148586.0104 299.8293 -182917.9400 -148476.2012 300.2293 -214.7130 -184.0997 559587.9830 16.6740 16.4781 PRESSURE: 236880 -164.682 25.352 -7.93859 105.197 -137.463 -166.033 -2.03122 -168.917 -237.485 GPRESSURE: 236880 -90.5706 87.1083 23.65 -44.445 -116.386 -233.114 -41.638 -202.665 -241.566 PRESSAVG: 236880 75.5749 -59.6761 -59.3929 23.1345 -56.888 -62.6947 -66.985 -31.5506 -53.4819 GPRESSAVG: 236880 78.8381 -52.7971 -65.4427 28.2497 -56.9074 -59.2108 -59.7601 -39.0169 -55.6365 TIMING: 236880 CPU: 718.03, 0.00289419/step Wall: 718.03, 0.00289419/step, 0.211533 hours remaining, 207.617188 MB of memory in use. ENERGY: 236880 726.1787 2036.3604 1981.2154 117.7026 -205697.7218 17773.6204 131.9246 0.0000 34340.7438 -148589.9761 299.9063 -182930.7198 -148493.8550 300.1239 -179.8768 -149.5077 558920.6961 -11.5984 -11.2352 PRESSURE: 236920 -139.943 -34.341 138.85 23.7851 98.1059 -29.3595 114.473 -52.4939 -159.423 GPRESSURE: 236920 -60.2762 -29.8851 12.0026 30.3472 98.1383 2.40027 175.879 -68.4751 -150.759 PRESSAVG: 236920 -54.7039 -86.7343 115.438 -24.6035 124.638 -157.881 105.62 -190.736 -111.077 GPRESSAVG: 236920 -50.3173 -93.8108 117.845 -24.3784 127.31 -152.761 94.8452 -190.919 -118.38 TIMING: 236920 CPU: 718.145, 0.00288287/step Wall: 718.145, 0.00288287/step, 0.210674 hours remaining, 207.617188 MB of memory in use. ENERGY: 236920 729.4067 2084.4961 1994.1796 114.7075 -206142.8510 17939.7758 133.6598 0.0000 34591.8235 -148554.8021 302.0990 -183146.6256 -148453.5641 300.8201 -67.0866 -37.6325 557414.9223 -13.7144 -13.7958 PRESSURE: 236960 -22.6112 -160.823 -256.533 -105.041 15.6294 97.6841 -248.75 48.2817 -167.624 GPRESSURE: 236960 11.4986 -111.108 -219.311 -19.5762 54.12 109.849 -227.709 41.0598 -124.662 PRESSAVG: 236960 4.47408 -151.487 -35.2758 -84.8029 90.8528 90.6333 -45.019 61.71 -55.6602 GPRESSAVG: 236960 5.35347 -152.729 -44.2501 -88.2242 89.3264 84.0548 -38.3743 68.3547 -54.3152 TIMING: 236960 CPU: 718.263, 0.002937/step Wall: 718.263, 0.00293699/step, 0.214596 hours remaining, 207.617188 MB of memory in use. ENERGY: 236960 707.5006 2090.9282 2005.4951 116.0621 -205809.9894 17778.9804 119.5401 0.0000 34426.0701 -148565.4127 300.6514 -182991.4828 -148472.7973 300.4544 -58.2020 -19.6813 557274.2720 13.2222 13.4549 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 237000 WRITING COORDINATES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 237000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 237000 -194.094 -226.069 -84.82 -165.563 191.416 5.4875 -9.80236 -20.2595 89.5227 GPRESSURE: 237000 -102.673 -178.633 -120.567 -255.336 175.826 48.9245 50.6959 35.5918 107.625 PRESSAVG: 237000 -36.2574 -121.096 -208.57 -59.4815 25.1843 29.9561 -169.46 -12.072 5.49516 GPRESSAVG: 237000 -34.7281 -121.663 -198.092 -56.1213 26.7182 30.0372 -172.977 -18.0036 1.41444 TIMING: 237000 CPU: 718.433, 0.00426089/step Wall: 718.433, 0.00426089/step, 0.311282 hours remaining, 207.617188 MB of memory in use. ENERGY: 237000 732.3350 2035.6831 1977.9669 112.9579 -205859.0635 17754.6616 111.6892 0.0000 34472.2042 -148661.5654 301.0543 -183133.7696 -148568.9894 300.1830 28.9482 60.2593 557318.8296 -1.8593 -2.1985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 237000 PRESSURE: 237040 104.828 -101.917 -17.0662 -120.63 -46.363 -156.133 112.849 -132.317 -182.084 GPRESSURE: 237040 76.6509 -45.2086 -83.7344 -70.4094 11.5918 -128.574 126.443 -144.726 -122.047 PRESSAVG: 237040 1.89804 -95.7895 -90.3846 -80.7435 0.0245354 -28.1438 10.2908 -18.1016 -48.2864 GPRESSAVG: 237040 -1.88876 -97.0379 -88.8672 -80.9982 -2.00583 -15.4294 11.8299 -23.7952 -43.69 TIMING: 237040 CPU: 718.554, 0.00303725/step Wall: 718.554, 0.00303725/step, 0.221854 hours remaining, 207.617188 MB of memory in use. ENERGY: 237040 742.9248 2065.4515 1995.5878 107.1800 -205892.3504 17779.5501 107.7146 0.0000 34427.3819 -148666.5597 300.6629 -183093.9417 -148573.7130 300.1221 -41.2062 -11.2680 557912.4736 -15.4546 -15.8615 PRESSURE: 237080 -99.7411 70.7929 -46.7197 6.71799 216.306 73.4631 149.119 37.2276 -14.6829 GPRESSURE: 237080 -126.197 90.5165 -53.4019 -45.0788 263.144 95.5397 111.613 46.368 58.9715 PRESSAVG: 237080 -7.89157 -58.8415 -212.466 -105.073 111.811 48.3187 -30.7283 46.8983 -164.533 GPRESSAVG: 237080 -6.9794 -60.6847 -214.532 -109.883 115.753 34.9481 -26.6476 61.4251 -170.152 TIMING: 237080 CPU: 718.671, 0.00290117/step Wall: 718.671, 0.00290117/step, 0.211882 hours remaining, 207.617188 MB of memory in use. ENERGY: 237080 743.1299 2042.9993 1978.2373 102.9239 -206209.6562 17922.2878 118.3247 0.0000 34564.6911 -148737.0621 301.8620 -183301.7532 -148633.9821 300.4474 33.9606 65.3061 557549.6464 -20.2046 -20.4593 PRESSURE: 237120 139.493 87.1184 -68.8561 18.4677 -46.134 78.0246 36.8259 45.9358 -339.05 GPRESSURE: 237120 116.326 132.958 -104.854 35.7486 -5.00428 81.1127 -0.0740761 60.5244 -258.861 PRESSAVG: 237120 -20.5052 85.5301 -114.899 19.9347 67.7064 26.9866 46.5484 -2.58582 -41.8978 GPRESSAVG: 237120 -25.4959 90.542 -119.611 24.3216 63.0555 35.01 42.1572 -10.1047 -32.9647 TIMING: 237120 CPU: 718.788, 0.00293614/step Wall: 718.788, 0.00293614/step, 0.214403 hours remaining, 207.617188 MB of memory in use. ENERGY: 237120 722.4111 2098.2659 1976.3071 120.0803 -205981.4027 17751.9707 120.9986 0.0000 34500.1344 -148691.2345 301.2983 -183191.3689 -148593.4079 299.5670 -81.8968 -49.1798 557886.8913 1.7678 1.5316 PRESSURE: 237160 143.498 -18.5359 -164.82 -13.7522 33.5351 22.315 -241.512 -74.5046 99.6461 GPRESSURE: 237160 195.465 -133.865 -102.053 -40.1475 58.0267 -58.5728 -241.548 -3.33352 128.272 PRESSAVG: 237160 67.9338 93.0694 -52.2199 52.9384 4.03292 51.0305 -46.4088 -16.5965 -20.5795 GPRESSAVG: 237160 64.8852 89.0035 -47.8358 57.3947 13.0261 38.9417 -45.6618 -17.0197 -25.8624 TIMING: 237160 CPU: 718.904, 0.0029047/step Wall: 718.904, 0.0029047/step, 0.212075 hours remaining, 207.617188 MB of memory in use. ENERGY: 237160 730.7631 2079.6998 1977.6863 117.7837 -205907.3741 17955.7194 128.4754 0.0000 34143.6370 -148773.6094 298.1849 -182917.2464 -148668.4311 300.1380 92.2265 127.2546 557647.9306 17.1291 17.3496 PRESSURE: 237200 -296.723 -42.6139 285.297 32.7158 -118.497 36.4532 8.92937 -19.1805 221.392 GPRESSURE: 237200 -251.227 -102.424 304.241 39.5851 -119.246 13.207 61.3578 -32.8775 266.398 PRESSAVG: 237200 -129.191 -52.4798 56.4117 -11.097 -14.1253 66.4649 -120.221 -3.6497 97.0419 GPRESSAVG: 237200 -122.733 -50.6716 53.6705 -18.1111 -21.5798 68.0159 -115.949 1.66186 99.0482 TIMING: 237200 CPU: 719.022, 0.00294486/step Wall: 719.022, 0.00294486/step, 0.214975 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: 237200 734.1225 2075.2720 1995.4091 124.2243 -205759.7920 17609.2651 128.3390 0.0000 34241.2897 -148851.8703 299.0377 -183093.1601 -148754.7117 299.3376 -64.6096 -34.6917 557531.2414 -15.4248 -15.0883 PRESSURE: 237240 -234.166 21.4913 166.6 169.403 -68.2909 53.4403 -60.8737 -32.0462 100.16 GPRESSURE: 237240 -196.829 27.4796 94.6331 143.354 2.97078 142.811 -8.84688 -45.355 100.049 PRESSAVG: 237240 -8.61444 -20.9699 249.401 91.5315 -81.2105 68.7382 -20.7036 -9.57653 229.084 GPRESSAVG: 237240 -6.99762 -21.6613 243.019 93.5883 -78.0095 76.5489 -20.6696 -8.47267 225.407 TIMING: 237240 CPU: 719.139, 0.00293876/step Wall: 719.139, 0.00293876/step, 0.214497 hours remaining, 207.617188 MB of memory in use. ENERGY: 237240 721.2729 2125.9763 1998.7844 103.9113 -205774.7325 17565.1416 126.8354 0.0000 34384.5303 -148748.2803 300.2887 -183132.8106 -148651.7046 299.3734 -67.4324 -31.2697 557890.7054 46.4197 46.8001 PRESSURE: 237280 -168.88 -259.565 121.556 -146.787 76.7516 44.9002 6.10111 25.2714 49.2003 GPRESSURE: 237280 -156.491 -330.364 96.184 -90.9794 136.593 35.2392 56.1845 79.3714 67.4753 PRESSAVG: 237280 -211.412 -165.009 134.17 -15.1762 36.4383 121.138 -38.7281 51.9835 194.956 GPRESSAVG: 237280 -214.296 -172.318 139.372 -10.2847 32.665 120.143 -39.947 47.2308 201.664 TIMING: 237280 CPU: 719.257, 0.00295018/step Wall: 719.257, 0.00295018/step, 0.215297 hours remaining, 207.617188 MB of memory in use. ENERGY: 237280 734.6048 2068.5863 2003.0501 116.2125 -206109.4660 17962.9404 121.5314 0.0000 34352.5868 -148749.9537 300.0097 -183102.5405 -148654.1194 300.6546 -14.3093 15.8591 558363.4447 6.6607 6.6778 PRESSURE: 237320 59.0049 167.029 96.5105 207.815 368.508 59.0079 61.2887 104.361 11.5175 GPRESSURE: 237320 99.6351 160.389 44.2138 220.358 390.868 69.028 81.5379 27.8918 57.8026 PRESSAVG: 237320 -21.2214 -15.9611 132.556 53.0711 56.8626 31.3454 61.2516 61.7779 4.678 GPRESSAVG: 237320 -17.388 0.771876 136.515 41.2496 62.0757 28.8854 58.8102 55.6512 -4.01625 TIMING: 237320 CPU: 719.376, 0.00297267/step Wall: 719.376, 0.00297267/step, 0.216906 hours remaining, 207.617188 MB of memory in use. ENERGY: 237320 746.3482 2105.0098 2002.8534 117.6179 -206342.4207 18150.8556 117.5770 0.0000 34321.8427 -148780.3161 299.7412 -183102.1587 -148690.3739 299.3665 146.3433 182.7684 557564.2638 13.4397 13.5571 PRESSURE: 237360 -165.589 118.291 10.583 67.474 -288.7 -100.802 91.995 14.6754 -49.5823 GPRESSURE: 237360 -144.91 68.2797 -4.24248 -7.88195 -258.052 -242.217 104.584 69.404 -3.79789 PRESSAVG: 237360 -93.7142 35.6022 -43.1048 14.5961 -50.9754 -64.4283 -13.9211 17.8193 65.782 GPRESSAVG: 237360 -95.5237 31.7369 -39.5071 9.62283 -56.7285 -68.6255 -8.80415 29.9561 73.784 TIMING: 237360 CPU: 719.493, 0.00290773/step Wall: 719.493, 0.00290773/step, 0.212135 hours remaining, 207.617188 MB of memory in use. ENERGY: 237360 758.2341 2046.3363 1964.5324 100.6239 -205831.5944 17767.9302 112.6512 0.0000 34221.0992 -148860.1870 298.8614 -183081.2863 -148760.1290 299.2103 -167.9571 -135.5865 558665.8715 -26.3025 -26.1561 PRESSURE: 237400 201.449 38.4476 22.2788 35.2754 89.1985 27.3864 69.7993 137.489 120.078 GPRESSURE: 237400 286.672 63.0078 -16.023 62.8778 97.3466 16.3075 162.542 129.07 119.074 PRESSAVG: 237400 45.722 -0.247356 87.2782 -20.5763 -102.22 -35.3294 157.111 92.5672 -3.59468 GPRESSAVG: 237400 48.7324 -1.61876 72.8284 -11.0559 -103.517 -39.2077 150.848 96.665 -6.42958 TIMING: 237400 CPU: 719.611, 0.00295416/step Wall: 719.611, 0.00295416/step, 0.21549 hours remaining, 207.617188 MB of memory in use. ENERGY: 237400 751.2743 2115.2213 1987.3962 103.1647 -206296.9621 18215.5428 109.1281 0.0000 34228.4767 -148786.7580 298.9258 -183015.2348 -148689.3028 298.6269 136.9084 167.6975 557499.0073 -20.0310 -20.4047 PRESSURE: 237440 162.327 103.923 -88.0011 98.9384 204.656 -121.143 -86.0086 2.33104 23.2138 GPRESSURE: 237440 186.733 39.914 -73.5838 101.48 236.669 -130.631 -65.285 132.423 59.2431 PRESSAVG: 237440 52.2574 87.3215 31.7945 82.5739 22.7608 -62.3137 51.2433 48.4315 6.35178 GPRESSAVG: 237440 44.8157 90.3992 42.0455 77.2292 27.079 -56.7692 50.2695 42.0314 11.0265 TIMING: 237440 CPU: 719.727, 0.0028975/step Wall: 719.727, 0.0028975/step, 0.211324 hours remaining, 207.617188 MB of memory in use. ENERGY: 237440 683.8725 2079.2129 1980.5635 105.4233 -206132.1222 18004.7763 109.9062 0.0000 34473.0786 -148695.2889 301.0620 -183168.3675 -148603.4966 299.6159 130.0657 160.8816 557357.8175 27.1233 27.6404 PRESSURE: 237480 -55.1847 -73.6762 76.724 -60.1806 238.497 -40.9435 32.7897 -6.43886 -226.433 GPRESSURE: 237480 -25.4317 -101.484 137.32 -13.7051 270.647 41.669 -38.7522 -81.3599 -177.641 PRESSAVG: 237480 -9.9099 -1.07478 11.3627 1.14272 33.9152 -87.2553 2.02874 -1.21705 -39.4853 GPRESSAVG: 237480 -2.60688 -6.48765 19.0306 7.61433 31.7872 -84.2617 -6.5063 -11.0555 -43.4619 TIMING: 237480 CPU: 719.843, 0.00289709/step Wall: 719.843, 0.00289709/step, 0.211262 hours remaining, 207.617188 MB of memory in use. ENERGY: 237480 728.2824 2032.8100 1967.5921 110.8094 -206121.5802 18019.0755 108.5341 0.0000 34479.1691 -148675.3075 301.1152 -183154.4766 -148580.2831 300.3203 -14.3734 22.5247 558372.5315 -5.1600 -4.7605 PRESSURE: 237520 -58.6235 70.8307 -168.819 73.2408 248.31 166.247 -167.289 64.8363 97.316 GPRESSURE: 237520 2.90224 67.0742 -66.13 93.6855 247.377 93.9724 -183.345 138.628 138.967 PRESSAVG: 237520 -137.508 -26.3896 31.3468 -11.972 211.476 27.4386 2.20671 -7.45079 -68.6902 GPRESSAVG: 237520 -144.241 -20.9533 16.4152 -21.1897 215.6 18.25 8.57704 9.14366 -66.1281 TIMING: 237520 CPU: 719.96, 0.00292197/step Wall: 719.96, 0.00292197/step, 0.213044 hours remaining, 207.617188 MB of memory in use. ENERGY: 237520 729.0751 2056.0749 1982.9435 121.9690 -205728.3890 17802.0430 118.0659 0.0000 34116.7912 -148801.4265 297.9504 -182918.2177 -148703.9991 298.6137 95.6677 129.7488 558403.0095 1.7591 1.7435 PRESSURE: 237560 45.182 -82.5891 -198.968 6.08275 -134.409 102.865 -141.733 -49.4633 -236.004 GPRESSURE: 237560 34.7397 -66.0873 -118.662 5.18424 -49.1727 168.92 -131.057 -123.33 -206.285 PRESSAVG: 237560 -111.571 -73.8453 -45.9773 -27.4397 60.6358 92.3563 -9.72999 -39.1101 51.9483 GPRESSAVG: 237560 -106.094 -76.4447 -32.7746 -24.9268 58.1424 95.3055 -16.0077 -42.1863 48.5577 TIMING: 237560 CPU: 720.076, 0.00291732/step Wall: 720.076, 0.00291732/step, 0.212673 hours remaining, 207.617188 MB of memory in use. ENERGY: 237560 760.7192 2081.2902 1978.3448 128.2523 -205593.2528 17496.4082 117.2056 0.0000 34200.6906 -148830.3418 298.6831 -183031.0324 -148724.4175 298.4456 -108.4103 -73.5726 558660.0650 0.3378 0.2020 PRESSURE: 237600 31.0427 77.3343 -6.37897 198.31 -114.235 4.88759 -55.4084 -135.538 -264.155 GPRESSURE: 237600 11.6713 56.4717 -14.5646 166.374 -88.5765 -123.394 -25.6712 -118.668 -163.93 PRESSAVG: 237600 57.425 -114.706 -59.5541 6.10126 88.4604 68.1925 -51.6105 -76.259 -102.119 GPRESSAVG: 237600 59.4511 -112.294 -63.5594 7.91103 85.7304 65.6212 -45.7105 -78.764 -100.062 TIMING: 237600 CPU: 720.195, 0.00295891/step Wall: 720.195, 0.00295891/step, 0.215672 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: 237600 738.0975 2025.6950 1977.4484 108.6208 -205793.0817 17539.1924 116.4442 0.0000 34324.7968 -148962.7867 299.7670 -183287.5835 -148869.7968 298.7959 -115.7823 -80.2782 558519.1329 14.5887 15.0399 PRESSURE: 237640 -114.544 -122.158 213.434 -48.2229 172.915 216.997 143.573 71.4022 -89.2369 GPRESSURE: 237640 -66.4644 -36.2015 202.987 -21.1888 181.426 119.945 151.505 65.3828 -36.4494 PRESSAVG: 237640 -15.8634 22.9227 68.6824 121.016 68.4041 19.3336 -0.89554 -142.691 -121.599 GPRESSAVG: 237640 -14.208 17.8096 75.5309 122.033 68.058 20.4624 -1.30566 -143.358 -124.017 TIMING: 237640 CPU: 720.312, 0.0029452/step Wall: 720.312, 0.0029452/step, 0.21464 hours remaining, 207.617188 MB of memory in use. ENERGY: 237640 729.6959 2062.2648 1979.4938 112.1559 -206065.9846 17785.4600 121.3461 0.0000 34345.3109 -148930.2573 299.9461 -183275.5682 -148836.0967 299.1993 -10.2888 26.1708 557630.3301 -23.0193 -23.3891 PRESSURE: 237680 380.47 92.5239 306.95 139.395 14.6105 -57.6369 173.485 -122.347 3.27356 GPRESSURE: 237680 397.546 118.696 246.215 126.518 23.8808 -102.129 233.52 -102.665 79.9877 PRESSAVG: 237680 178.651 -7.8475 246.191 40.5116 42.3036 122.746 150.486 12.0138 -206.677 GPRESSAVG: 237680 174.504 -8.89637 239.892 38.2098 44.4514 118.752 147.541 22.0747 -205.626 TIMING: 237680 CPU: 720.429, 0.00292086/step Wall: 720.429, 0.00292086/step, 0.212833 hours remaining, 207.617188 MB of memory in use. ENERGY: 237680 708.7558 2042.5807 1966.0182 137.9839 -206411.0138 18022.6161 116.6581 0.0000 34420.3202 -148996.0808 300.6012 -183416.4010 -148902.3377 299.4014 132.7846 167.1380 555643.5746 4.7592 4.4434 PRESSURE: 237720 76.8393 47.4691 184.931 63.1363 263.793 143.368 9.00626 123.996 -228.043 GPRESSURE: 237720 110.21 70.6292 111.7 80.1747 337.507 175.555 56.6997 104.365 -245.188 PRESSAVG: 237720 -13.8665 50.837 149.165 86.6347 86.2439 71.3913 -11.6004 35.6357 -34.7691 GPRESSAVG: 237720 -13.1975 48.1866 145.984 96.8292 86.1839 73.2517 -4.46496 32.3596 -36.4244 TIMING: 237720 CPU: 720.547, 0.00293437/step Wall: 720.547, 0.00293437/step, 0.213785 hours remaining, 207.617188 MB of memory in use. ENERGY: 237720 739.9352 2087.7633 1962.1904 115.0668 -206251.1879 17983.9902 115.2087 0.0000 34235.2901 -149011.7433 298.9853 -183247.0334 -148913.7224 299.1700 37.5298 67.5098 555426.5057 12.5361 12.1873 PRESSURE: 237760 60.7203 -18.1701 -75.7327 -30.8652 -43.1603 -143.735 -122.265 -96.5315 -260.394 GPRESSURE: 237760 101.053 -56.829 54.8578 89.5264 -53.5084 -164.784 -210.458 -34.3357 -196.81 PRESSAVG: 237760 84.8815 79.8569 76.661 82.3569 -8.71809 23.424 -63.3994 36.4821 -103.911 GPRESSAVG: 237760 88.4813 79.2215 86.951 84.281 -12.894 23.8593 -62.202 35.8825 -102.934 TIMING: 237760 CPU: 720.664, 0.00293732/step Wall: 720.664, 0.00293732/step, 0.213968 hours remaining, 207.617188 MB of memory in use. ENERGY: 237760 733.1292 2074.7241 1970.5707 113.0113 -205719.6007 17578.8614 111.1447 0.0000 34105.7622 -149032.3970 297.8541 -183138.1593 -148944.3597 298.7917 -80.9448 -49.7552 555849.1339 -9.2491 -9.1156 PRESSURE: 237800 179.761 -46.5815 -65.517 -34.7287 -183.048 -135.574 78.0048 -23.8297 -94.2889 GPRESSURE: 237800 223.115 -120.986 -37.5878 -23.2988 -90.1712 -61.7902 159.977 -111.928 -133.688 PRESSAVG: 237800 129.588 -0.916042 -46.4557 -6.26263 -34.6284 -37.0266 20.6355 25.7901 -31.4186 GPRESSAVG: 237800 130.638 1.36176 -56.5391 -23.6592 -31.9709 -26.2963 18.8147 17.1464 -35.0448 TIMING: 237800 CPU: 720.782, 0.00295693/step Wall: 720.782, 0.00295693/step, 0.215363 hours remaining, 207.617188 MB of memory in use. ENERGY: 237800 714.5538 2077.9989 1973.6131 108.9910 -206009.9471 17717.2195 106.6643 0.0000 34289.1290 -149021.7774 299.4555 -183310.9064 -148930.0904 299.3404 -32.5251 -0.2482 554742.1524 21.1803 21.2075 PRESSURE: 237840 -5.67011 -188.597 -9.44999 -175.217 61.2975 -92.4368 205.009 -83.238 107.895 GPRESSURE: 237840 107.999 -135.058 -64.3063 -146.996 99.2882 -142.914 243.071 23.5453 58.8531 PRESSAVG: 237840 96.6024 -21.5598 -89.7027 -2.9482 -58.9124 -122.059 85.2082 -34.0203 27.7149 GPRESSAVG: 237840 92.9838 -26.4128 -90.1126 12.9122 -55.2834 -122.531 84.6923 -32.751 28.0664 TIMING: 237840 CPU: 720.9, 0.00293259/step Wall: 720.9, 0.00293259/step, 0.213558 hours remaining, 207.617188 MB of memory in use. ENERGY: 237840 764.8288 2011.8440 2007.6047 114.7557 -205995.4053 17784.6387 114.0098 0.0000 34172.1091 -149025.6145 298.4335 -183197.7235 -148928.9230 298.5736 54.5075 88.7134 555035.6574 21.8016 21.9223 PRESSURE: 237880 -121.839 -87.6737 -116.132 -84.3618 -283.755 -53.1999 23.6938 -159.67 357.719 GPRESSURE: 237880 -73.5033 -97.0338 -192.74 -182.461 -269.17 -53.5026 96.3093 -82.5181 386.135 PRESSAVG: 237880 49.0646 -86.1204 -201.935 -68.6013 -125.562 -2.31302 -21.994 -61.3318 -29.1563 GPRESSAVG: 237880 49.1197 -85.9531 -200.395 -67.2616 -130.963 -18.6577 -22.8314 -59.5317 -25.0499 TIMING: 237880 CPU: 721.016, 0.00291319/step Wall: 721.016, 0.00291319/step, 0.212113 hours remaining, 207.617188 MB of memory in use. ENERGY: 237880 771.0080 2048.3644 1998.2354 122.6733 -206395.9968 17858.8384 115.3553 0.0000 34459.4302 -149022.0918 300.9428 -183481.5220 -148923.0292 298.6364 -15.9585 14.4870 554970.4950 -35.2179 -35.6309 PRESSURE: 237920 -181.548 97.0046 16.6555 22.4552 -113.752 181.017 63.0369 126.39 -112.545 GPRESSURE: 237920 -197.239 147.603 41.8712 20.9635 -61.7357 163.884 -16.0448 190.455 -44.7247 PRESSAVG: 237920 -153.838 -2.62988 -63.6026 -36.048 41.2912 95.6283 32.5895 22.3852 74.5447 GPRESSAVG: 237920 -156.454 -6.86476 -66.4362 -38.6593 43.5815 104.718 32.1701 17.7713 75.1839 TIMING: 237920 CPU: 721.132, 0.00288631/step Wall: 721.132, 0.00288631/step, 0.210123 hours remaining, 207.617188 MB of memory in use. ENERGY: 237920 754.9529 2005.6008 2004.4345 114.3107 -206157.0606 17695.8272 119.6876 0.0000 34470.7993 -148991.4476 301.0421 -183462.2469 -148902.2892 300.1451 -135.9483 -101.2332 556545.1871 -12.6672 -12.5630 PRESSURE: 237960 57.0073 -103.703 -10.4453 -202.097 -22.277 -13.3348 -73.0437 -88.4052 -43.801 GPRESSURE: 237960 91.1801 -8.74815 -71.4889 -204.443 58.4638 -119.903 -20.517 -47.5268 -52.2788 PRESSAVG: 237960 49.3174 104.049 -26.0859 11.0456 -102.641 110.124 -39.2421 55.9356 1.95869 GPRESSAVG: 237960 52.8823 103.48 -24.423 12.7562 -105.958 107.306 -39.2621 61.2445 2.94966 TIMING: 237960 CPU: 721.249, 0.00294446/step Wall: 721.249, 0.00294446/step, 0.214324 hours remaining, 207.617188 MB of memory in use. ENERGY: 237960 738.2741 2096.0974 1990.3198 98.7780 -206056.8592 17878.2147 122.8865 0.0000 34036.0512 -149096.2374 297.2453 -183132.2886 -149007.1034 299.6008 -3.0236 32.4550 555896.1786 -17.1216 -16.7086 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 238000 WRITING COORDINATES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 238000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 238000 59.4297 20.2597 156.634 14.6333 -27.8274 14.6462 -3.682 -109.541 80.1242 GPRESSURE: 238000 54.3704 38.691 196.205 -0.00243748 -3.8198 -27.404 -73.8741 -101.912 165.319 PRESSAVG: 238000 -151.501 1.96995 4.47688 -56.0774 78.5317 140.623 -112.517 26.0895 90.9816 GPRESSAVG: 238000 -154.735 10.6728 11.1823 -56.0023 85.8861 146.764 -118.77 19.5939 85.9324 TIMING: 238000 CPU: 721.408, 0.00396326/step Wall: 721.408, 0.00396326/step, 0.288437 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: 238000 752.5158 2093.8705 1985.3570 103.0526 -206424.9693 17981.6212 123.9936 0.0000 34385.8554 -148998.7031 300.3002 -183384.5586 -148896.1517 299.2536 37.2422 71.9567 555144.1508 6.0041 5.6944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 238000 PRESSURE: 238040 250.717 -124.312 217.431 -62.17 -158.856 256.801 10.5011 264.274 -110.681 GPRESSURE: 238040 334.824 9.52067 277.934 -52.3955 -135.459 174.051 69.9086 277.187 -114.26 PRESSAVG: 238040 55.4046 -23.5231 232.404 8.59832 -52.0178 101.953 44.0177 37.9471 86.9809 GPRESSAVG: 238040 61.0008 -24.9798 221.622 3.85903 -56.9353 93.2555 56.0809 41.9083 85.2344 TIMING: 238040 CPU: 721.527, 0.00296666/step Wall: 721.527, 0.00296666/step, 0.215874 hours remaining, 207.617188 MB of memory in use. ENERGY: 238040 727.6068 1987.0606 2014.5014 117.8424 -206184.5221 17851.7154 122.3760 0.0000 34387.1229 -148976.2965 300.3113 -183363.4194 -148875.3259 299.3863 -6.2731 28.3682 555778.5613 30.1226 29.7666 PRESSURE: 238080 -37.9864 -113.822 141.228 -43.003 -232.089 24.4192 -0.483757 115.649 -263.224 GPRESSURE: 238080 -23.2951 -132.964 128.132 -49.2116 -217.429 20.7341 -10.9998 163.492 -195.443 PRESSAVG: 238080 218.433 -176.788 52.6003 -103.667 22.1234 7.90215 -122.24 81.0906 -252.017 GPRESSAVG: 238080 215.295 -166.163 64.6324 -100.965 21.1634 22.2752 -127.579 78.6853 -247.857 TIMING: 238080 CPU: 721.643, 0.00290122/step Wall: 721.643, 0.00290122/step, 0.21108 hours remaining, 207.695312 MB of memory in use. ENERGY: 238080 746.4969 2047.7570 1973.9598 112.5128 -205687.0590 17460.4106 122.5573 0.0000 34320.4776 -148902.8871 299.7293 -183223.3646 -148800.3780 299.1977 -177.7662 -145.3891 556350.7609 -3.8201 -3.7996 PRESSURE: 238120 -22.9643 -6.72881 75.6103 17.0563 -259.786 -135.992 73.7223 -19.0116 -389.416 GPRESSURE: 238120 -40.6155 49.2607 184.733 -37.182 -196.476 -172.358 -21.3333 -65.0933 -338.753 PRESSAVG: 238120 174.295 -6.05245 9.21778 39.5167 -72.8142 -115.916 -46.7401 -3.96795 -34.3898 GPRESSAVG: 238120 168.485 -21.7728 7.92277 33.317 -67.7493 -119.25 -49.1572 -6.26946 -32.9786 TIMING: 238120 CPU: 721.76, 0.00293075/step Wall: 721.76, 0.00293075/step, 0.213196 hours remaining, 207.695312 MB of memory in use. ENERGY: 238120 738.2757 2086.2531 1991.1008 111.5381 -205527.1842 17321.3355 118.3289 0.0000 34284.3055 -148876.0467 299.4134 -183160.3522 -148783.4221 299.3050 -224.0556 -191.9483 556776.2736 22.3638 22.5858 PRESSURE: 238160 359.569 128.961 59.0951 101.296 184.831 -258.482 102.122 -138.157 -269.543 GPRESSURE: 238160 403.358 29.1323 40.7498 156.223 193.455 -325.333 36.3835 -134.775 -236.362 PRESSAVG: 238160 28.3175 85.4203 -56.6637 94.9247 129.003 -265.614 -47.0867 -152.893 -208.511 GPRESSAVG: 238160 35.999 88.4897 -69.0541 99.2032 121.857 -274.139 -43.7652 -153.506 -211.146 TIMING: 238160 CPU: 721.877, 0.00293373/step Wall: 721.877, 0.00293373/step, 0.21338 hours remaining, 207.695312 MB of memory in use. ENERGY: 238160 693.5320 2062.3736 1991.4621 113.1590 -205671.6849 17613.1307 105.7626 0.0000 34212.2531 -148880.0118 298.7841 -183092.2649 -148786.8879 299.5552 91.6187 120.1503 556644.8589 -17.0635 -17.7633 PRESSURE: 238200 275.099 13.7728 -96.2588 23.4123 140.267 17.2166 62.2807 105.796 -70.7197 GPRESSURE: 238200 282.113 -6.32804 -128.069 53.35 199.058 -12.7861 40.4876 54.9614 -37.9226 PRESSAVG: 238200 228.302 -22.2638 -77.5775 -43.6185 -14.4628 -92.9992 30.9163 17.0909 -176.658 GPRESSAVG: 238200 222.664 -18.7921 -74.3045 -31.8826 -16.2968 -83.5975 37.3564 15.286 -170.461 TIMING: 238200 CPU: 721.996, 0.00295668/step Wall: 721.996, 0.00295668/step, 0.215017 hours remaining, 207.695312 MB of memory in use. ENERGY: 238200 705.3462 2069.2060 1976.4391 110.5842 -206004.4559 17817.4680 109.1559 0.0000 34358.2713 -148857.9851 300.0593 -183216.2565 -148755.9382 299.1906 114.8821 147.7497 555924.3136 12.3935 11.9688 PRESSURE: 238240 75.7513 -82.3921 -108.504 -29.9547 5.08411 -42.1346 71.9137 12.3881 222.875 GPRESSURE: 238240 112.757 -23.909 -94.4621 -33.2733 30.7501 -74.9394 -41.7469 15.5883 256.698 PRESSAVG: 238240 24.1624 15.7092 -122.956 48.12 19.188 44.3496 57.7377 107.539 -133.397 GPRESSAVG: 238240 22.1457 17.7866 -121.948 36.6519 25.9862 40.7739 51.0524 114.013 -138.288 TIMING: 238240 CPU: 722.113, 0.00292837/step Wall: 722.113, 0.00292837/step, 0.212925 hours remaining, 207.695312 MB of memory in use. ENERGY: 238240 726.1650 2099.4067 1968.9011 115.3779 -205888.1820 17824.1963 110.1624 0.0000 34154.2630 -148889.7097 298.2777 -183043.9727 -148796.7718 299.5235 101.2369 133.4016 556104.3477 -30.0155 -30.0521 PRESSURE: 238280 33.976 -83.7875 -214.034 11.4345 20.1777 -199.235 -120.757 -179.125 -16.9603 GPRESSURE: 238280 92.2589 -70.2291 -266.339 23.4387 67.175 -251.944 -35.481 -133.311 -13.5436 PRESSAVG: 238280 -29.5488 -47.2504 4.84356 38.7089 38.9924 -72.4446 146.124 -18.7469 4.77891 GPRESSAVG: 238280 -28.4591 -47.5108 7.62587 46.1503 30.6515 -74.6372 155.075 -19.4343 10.5854 TIMING: 238280 CPU: 722.231, 0.00296607/step Wall: 722.231, 0.00296606/step, 0.215633 hours remaining, 207.695312 MB of memory in use. ENERGY: 238280 694.4711 2008.0769 1999.8096 111.3414 -205906.1521 17806.1500 115.5962 0.0000 34282.9607 -148887.7462 299.4016 -183170.7069 -148794.2333 298.6775 12.3978 48.6301 556131.7006 4.7408 4.2593 PRESSURE: 238320 169.021 -34.9295 297.581 55.1686 -32.3344 -63.8961 308.749 -122.14 76.0665 GPRESSURE: 238320 133.002 -30.9425 289.804 210.734 -4.54311 -42.4576 212.52 -70.0721 170.613 PRESSAVG: 238320 -84.3929 -150.186 -12.7398 -50.343 28.1286 77.7248 28.4346 57.9414 91.9817 GPRESSAVG: 238320 -83.1547 -157.943 1.31003 -49.4796 33.3677 81.0016 11.9649 57.0363 85.5008 TIMING: 238320 CPU: 722.351, 0.00299466/step Wall: 722.351, 0.00299466/step, 0.217678 hours remaining, 207.695312 MB of memory in use. ENERGY: 238320 732.2326 2066.4059 1996.5401 109.4466 -206215.9080 17897.4487 103.3732 0.0000 34353.6924 -148956.7685 300.0193 -183310.4608 -148867.3964 299.1615 70.9179 99.6907 556308.2369 11.9058 11.9046 PRESSURE: 238360 -108.754 12.7983 -123.942 23.456 -26.0624 129.053 -65.3117 -35.3414 -184.724 GPRESSURE: 238360 -89.6554 -57.9255 -66.6952 96.8451 54.515 72.5756 -69.7796 19.8293 -170.931 PRESSAVG: 238360 -101.583 -133.148 -62.9775 -78.0579 -22.8675 70.5259 -35.349 -45.8666 105.907 GPRESSAVG: 238360 -103.877 -124.227 -68.7244 -83.5037 -20.282 66.6859 -29.591 -43.8734 105.419 TIMING: 238360 CPU: 722.468, 0.00293253/step Wall: 722.468, 0.00293253/step, 0.21313 hours remaining, 207.695312 MB of memory in use. ENERGY: 238360 744.2510 2018.9950 1994.9568 112.5223 -205615.8000 17600.0584 112.4301 0.0000 34160.6437 -148871.9428 298.3334 -183032.5865 -148774.4813 300.3301 -106.5135 -68.6906 557380.4715 -6.1812 -6.2464 PRESSURE: 238400 -39.6572 -116.53 94.6378 -195.779 300.481 146.386 114.5 -128.643 -8.82304 GPRESSURE: 238400 -21.5238 -164.113 75.2114 -105.498 293.654 157.286 132.282 -83.9353 73.8508 PRESSAVG: 238400 -148.016 -65.0113 -6.087 -104.115 44.6593 200.288 35.4107 -47.2996 -7.54168 GPRESSAVG: 238400 -145.711 -68.3186 -15.564 -104.509 44.6203 201.479 45.9319 -50.6588 -10.4134 TIMING: 238400 CPU: 722.586, 0.00294656/step Wall: 722.586, 0.00294656/step, 0.214117 hours remaining, 207.695312 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: 238400 720.6932 2067.1540 1997.7765 130.6609 -205821.4353 17921.6546 116.2648 0.0000 34069.3320 -148797.8992 297.5359 -182867.2312 -148698.9716 298.8041 84.0003 115.3270 556483.5423 -36.9662 -37.1680 PRESSURE: 238440 -81.6204 59.1284 115.61 -72.3608 113.013 247.928 94.3351 -32.7608 -38.8601 GPRESSURE: 238440 -40.9708 44.7576 94.6215 39.5501 159.976 199.516 60.9589 -24.2688 -9.92259 PRESSAVG: 238440 -46.5369 -3.43298 131.329 -115.883 133.86 181.042 131.329 -97.2772 -44.734 GPRESSAVG: 238440 -44.9057 -4.38704 135.119 -121.448 125.667 181.069 126.648 -92.4764 -38.068 TIMING: 238440 CPU: 722.703, 0.00292148/step Wall: 722.703, 0.00292148/step, 0.212261 hours remaining, 207.695312 MB of memory in use. ENERGY: 238440 691.2874 1982.5873 2012.5357 116.4735 -205624.0495 17626.4293 113.1219 0.0000 34270.9690 -148810.6454 299.2969 -183081.6144 -148713.2545 299.7642 -2.4892 36.3609 556836.1719 14.1963 14.2310 PRESSURE: 238480 -234.768 51.9504 81.2509 -70.0107 199.077 166.565 -37.3442 54.4834 -221.86 GPRESSURE: 238480 -168.484 51.1399 85.236 -70.5283 162.208 96.8605 -48.9793 143.651 -153.48 PRESSAVG: 238480 -105.863 72.4626 133.737 -59.1932 183.176 142.675 60.8106 -58.121 0.325514 GPRESSAVG: 238480 -115.983 70.5354 135.064 -55.1461 187.008 138.22 63.8995 -51.1042 6.19489 TIMING: 238480 CPU: 722.82, 0.00292904/step Wall: 722.82, 0.00292904/step, 0.212779 hours remaining, 207.695312 MB of memory in use. ENERGY: 238480 726.1038 2103.6118 1997.8018 115.8743 -205811.7828 17580.5530 120.2686 0.0000 34379.2784 -148788.2912 300.2428 -183167.5695 -148696.5682 299.9625 -85.8504 -53.2520 556828.8838 25.8797 25.7398 PRESSURE: 238520 37.2378 60.9334 275 7.61613 127.617 56.7722 107.905 88.9757 70.2307 GPRESSURE: 238520 84.0972 94.4668 232.829 -9.17585 224.05 8.58094 188.953 129.383 21.2211 PRESSAVG: 238520 -55.5815 -12.9749 134.711 -103.608 73.2261 -9.70993 -1.90316 -27.6227 -42.3272 GPRESSAVG: 238520 -50.1296 -14.0709 130.784 -107.472 73.0432 -10.0044 -5.94771 -45.912 -47.8446 TIMING: 238520 CPU: 722.938, 0.00295529/step Wall: 722.938, 0.00295529/step, 0.214653 hours remaining, 207.695312 MB of memory in use. ENERGY: 238520 731.4475 2047.4936 1993.1376 114.3691 -205946.2539 17818.3828 115.6607 0.0000 34374.0252 -148751.7373 300.1969 -183125.7625 -148657.3152 299.4103 78.3617 109.7894 557141.2721 -8.2276 -8.3103 PRESSURE: 238560 -232.256 -104.495 98.0898 -111 290.52 -139.108 -76.5874 -111.666 -111.727 GPRESSURE: 238560 -265.285 -18.9728 115.198 -158.889 330.298 -54.7152 -50.5163 -137.743 -12.0373 PRESSAVG: 238560 -162.145 42.2871 123.212 10.5556 255.517 -26.7152 -49.6813 9.87085 -8.59964 GPRESSAVG: 238560 -165.548 53.1429 129.371 4.56383 260.174 -23.6123 -52.4872 24.2445 -8.19207 TIMING: 238560 CPU: 723.055, 0.00290969/step Wall: 723.055, 0.00290969/step, 0.211308 hours remaining, 207.695312 MB of memory in use. ENERGY: 238560 696.1052 2002.8301 1986.7455 112.7656 -205516.0372 17662.6971 110.8216 0.0000 34122.0376 -148822.0346 297.9962 -182944.0721 -148723.4727 300.2267 -17.8212 17.6586 558575.7936 28.2577 28.8113 PRESSURE: 238600 -41.5371 -118.04 222.049 -113.611 -415.69 29.4166 114.942 124.065 -301.171 GPRESSURE: 238600 -68.1002 -155.838 237.284 -112.989 -358.027 32.7138 48.6279 179.027 -231.586 PRESSAVG: 238600 -44.7591 -15.285 115.67 -17.0425 -9.502 -61.2878 -33.3627 -4.49464 48.4297 GPRESSAVG: 238600 -37.3936 -21.2336 113.343 -5.82999 -12.5035 -53.2401 -31.2368 -13.3037 44.0497 TIMING: 238600 CPU: 723.172, 0.00292819/step Wall: 723.172, 0.00292819/step, 0.212619 hours remaining, 207.695312 MB of memory in use. ENERGY: 238600 759.8881 2056.3807 1990.2440 119.6307 -205900.4342 17567.3279 125.2229 0.0000 34442.4747 -148839.2652 300.7947 -183281.7399 -148738.9038 299.4859 -252.7994 -219.2379 558167.7691 -1.9438 -1.9491 PRESSURE: 238640 22.2937 -53.5681 -141.8 -4.86657 51.0474 -189.546 -47.5444 -93.1195 -169.434 GPRESSURE: 238640 110.689 -11.9531 -153.307 -46.2739 51.7473 -195.358 -29.5121 -112.338 -161.403 PRESSAVG: 238640 -52.1707 -75.8596 10.7362 -44.739 -29.5191 -121.135 8.75147 -14.7531 -33.0737 GPRESSAVG: 238640 -56.4516 -74.0138 20.9091 -47.114 -26.8158 -128.951 10.5019 -10.6042 -30.6227 TIMING: 238640 CPU: 723.29, 0.00294614/step Wall: 723.29, 0.00294614/step, 0.21389 hours remaining, 207.695312 MB of memory in use. ENERGY: 238640 727.9442 2098.1459 1978.9847 114.5076 -205561.9386 17668.7804 126.0124 0.0000 34111.3311 -148736.2324 297.9027 -182847.5634 -148641.1066 300.6392 -32.0311 0.3443 558075.4423 -38.2545 -37.9634 PRESSURE: 238680 -94.8923 -85.3572 -111.994 -89.5637 109.682 -200.746 122.366 -193.95 -105.469 GPRESSURE: 238680 -113.541 11.2979 -127.332 -141.983 177.433 -140.998 114.02 -252.106 -45.5944 PRESSAVG: 238680 81.7666 -110.472 -117.253 -83.9996 13.3774 -187.09 55.4575 -150.731 -80.8442 GPRESSAVG: 238680 81.8223 -114.778 -128.197 -79.9674 7.25409 -190.751 50.8833 -143.696 -74.4156 TIMING: 238680 CPU: 723.408, 0.00296577/step Wall: 723.408, 0.00296577/step, 0.215282 hours remaining, 207.695312 MB of memory in use. ENERGY: 238680 703.3076 2075.4101 1987.6436 116.3770 -205900.0088 17707.6075 113.1287 0.0000 34496.9026 -148699.6317 301.2700 -183196.5343 -148594.9700 300.7493 -30.2267 6.0991 556980.0951 4.7666 4.8869 PRESSURE: 238720 -0.360788 180.254 -136.937 175.283 -194.814 25.74 116.868 -41.4122 -52.8535 GPRESSURE: 238720 22.4316 83.6465 -242.344 211.968 -89.7737 121.182 196.961 -117.513 -60.0582 PRESSAVG: 238720 -16.611 67.7741 -90.8341 55.5027 79.4273 -38.3676 166.099 -69.447 -49.4404 GPRESSAVG: 238720 -10.6752 65.7824 -95.853 59.2608 83.0114 -29.4803 176.401 -75.9876 -57.3047 TIMING: 238720 CPU: 723.528, 0.00299609/step Wall: 723.528, 0.00299609/step, 0.217449 hours remaining, 207.695312 MB of memory in use. ENERGY: 238720 748.2511 2055.3822 1993.8417 115.9347 -205677.7976 17578.3036 115.6516 0.0000 34366.8896 -148703.5432 300.1346 -183070.4328 -148610.7721 300.5614 -82.6760 -42.4668 557132.7851 4.4586 5.0105 PRESSURE: 238760 -34.9767 119.859 -151.37 92.4531 56.0762 143.821 0.248411 10.3395 -13.6799 GPRESSURE: 238760 64.4002 104.133 -111.834 128.061 77.509 105.391 -98.8986 -37.0084 -21.5363 PRESSAVG: 238760 -29.361 68.0219 -139.367 60.1173 136.484 82.6774 52.5696 -30.2017 -71.5117 GPRESSAVG: 238760 -26.4328 70.3454 -132.654 58.1519 130.908 67.2092 47.1516 -31.1932 -67.3487 TIMING: 238760 CPU: 723.648, 0.0029987/step Wall: 723.648, 0.0029987/step, 0.217606 hours remaining, 207.695312 MB of memory in use. ENERGY: 238760 743.4922 2108.1990 1976.2801 123.5726 -205850.9004 17658.2887 113.1820 0.0000 34552.3892 -148575.4965 301.7546 -183127.8858 -148480.1413 300.7805 2.4732 40.1243 556526.3415 11.8705 12.3754 PRESSURE: 238800 -121.158 -144.14 -117.835 -153.21 261.066 257.098 -49.8472 183.383 -269.423 GPRESSURE: 238800 -91.956 -135.564 -113.69 -98.5853 304.499 210.722 -25.5986 169.328 -230.499 PRESSAVG: 238800 21.5512 63.4396 -77.0629 32.3447 132.419 203.684 33.1537 100.775 -153.55 GPRESSAVG: 238800 15.4574 72.9127 -73.007 23.1059 137.688 213.994 25.3292 107.364 -153.563 TIMING: 238800 CPU: 723.767, 0.00297253/step Wall: 723.767, 0.00297254/step, 0.215674 hours remaining, 207.695312 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: 238800 737.0170 2099.6118 1990.6473 98.6333 -205915.2478 17780.2944 120.1699 0.0000 34437.1658 -148651.7083 300.7483 -183088.8741 -148560.3388 300.8242 -43.1716 -5.9854 556235.9748 0.1401 -0.1393 PRESSURE: 238840 55.5163 106.438 10.2981 67.0421 130.936 -117.647 -12.7266 -68.7039 107.94 GPRESSURE: 238840 87.6436 64.2283 72.1123 79.4598 145.149 -55.3958 105.961 -136.391 165.373 PRESSAVG: 238840 -103.628 30.9428 -0.801063 14.2216 45.383 -20.633 25.0811 -29.5418 -69.2236 GPRESSAVG: 238840 -106.348 27.7436 -0.596801 15.6104 50.9723 -16.7216 33.6425 -40.6549 -70.3093 TIMING: 238840 CPU: 723.886, 0.00297572/step Wall: 723.886, 0.00297572/step, 0.215872 hours remaining, 207.695312 MB of memory in use. ENERGY: 238840 761.7705 2089.0904 1986.8497 118.0012 -206384.9271 18091.1173 128.7293 0.0000 34604.6000 -148604.7687 302.2106 -183209.3687 -148495.4795 300.8886 98.1308 132.7220 556041.9715 -42.4895 -41.8951 PRESSURE: 238880 203.36 -199.494 -35.5015 -261.993 163.806 -158.248 -184.781 -77.779 142.496 GPRESSURE: 238880 195.816 -122.973 -9.02157 -221.475 171.309 -73.1785 -185.452 -146.62 235.032 PRESSAVG: 238880 61.4383 -49.6312 -5.65006 -105.07 60.4958 -46.2886 -92.5019 35.9471 -113.008 GPRESSAVG: 238880 65.0915 -52.1986 -2.78068 -91.7238 55.3412 -47.453 -91.154 37.9139 -113.181 TIMING: 238880 CPU: 724.006, 0.00298857/step Wall: 724.006, 0.00298857/step, 0.216771 hours remaining, 207.695312 MB of memory in use. ENERGY: 238880 746.5887 2037.0512 1992.7334 109.7841 -206459.4774 18290.0857 122.8841 0.0000 34523.6577 -148636.6924 301.5037 -183160.3501 -148543.6370 300.8613 169.8872 200.7191 556978.4620 2.9753 2.4173 PRESSURE: 238920 40.7608 167.969 137.876 87.1615 123.157 206.812 14.1155 195.275 162.122 GPRESSURE: 238920 73.3581 167.064 204.401 62.1362 122.371 277.388 -60.8538 200.846 226.743 PRESSAVG: 238920 -19.7682 42.9189 55.5269 -21.3796 11.8676 -79.2363 -69.5545 -58.2482 22.7542 GPRESSAVG: 238920 -17.5425 51.4476 42.2551 -28.1197 11.7541 -85.6994 -74.3126 -51.4101 21.0143 TIMING: 238920 CPU: 724.125, 0.00298013/step Wall: 724.125, 0.00298013/step, 0.216126 hours remaining, 207.695312 MB of memory in use. ENERGY: 238920 755.6585 2041.9834 1982.4478 118.4607 -206312.9082 18118.4330 127.2507 0.0000 34558.0931 -148610.5810 301.8044 -183168.6742 -148514.5454 301.5230 108.6798 140.8242 557062.6283 4.9512 5.0753 PRESSURE: 238960 -113.942 -101.954 173.405 -159.355 -22.0026 97.9599 -12.7373 56.5429 188.434 GPRESSURE: 238960 -61.3789 -152.157 162.504 -158.684 -49.8443 107.255 -59.1287 5.65078 266.646 PRESSAVG: 238960 115.601 64.4522 101.933 -10.4092 -146.7 129.217 -72.4895 94.0497 91.7733 GPRESSAVG: 238960 116.406 56.9283 101.339 -12.13 -149.918 131.522 -62.8172 90.6183 93.6391 TIMING: 238960 CPU: 724.244, 0.00296959/step Wall: 724.244, 0.00296959/step, 0.215328 hours remaining, 207.695312 MB of memory in use. ENERGY: 238960 748.5282 2021.1961 1973.3565 113.0553 -205856.3238 17816.9232 122.8125 0.0000 34524.1569 -148536.2951 301.5080 -183060.4520 -148440.5883 302.3657 17.4962 51.8078 557222.6082 20.2249 20.0423 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 239000 WRITING COORDINATES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART COORDINATES PRESSURE: 239000 -177.278 -55.1658 96.8029 -52.0285 -156.588 -285.602 71.0123 -286.262 115.97 GPRESSURE: 239000 -167.415 21.1606 -14.8705 -65.0024 -87.2182 -337.725 52.2583 -248.012 130.206 PRESSAVG: 239000 21.3651 -98.4565 42.5439 -124.646 -154.376 -92.5764 -42.7741 -113.635 75.944 GPRESSAVG: 239000 13.9326 -98.2095 46.0217 -125.872 -146.27 -89.3917 -54.4625 -115.273 76.0222 TIMING: 239000 CPU: 724.447, 0.00507866/step Wall: 724.447, 0.00507866/step, 0.368203 hours remaining, 207.695312 MB of memory in use. ENERGY: 239000 729.5221 2079.5418 1987.2938 124.4150 -205645.3566 17601.0111 120.3646 0.0000 34510.9685 -148492.2398 301.3929 -183003.2083 -148391.1353 301.8994 -72.6321 -41.4758 556955.1914 -19.0222 -18.7716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 239000 WRITING VELOCITIES TO RESTART FILE AT STEP 239000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 239040 -356.218 -36.9163 -7.4817 9.10411 -168.977 69.6068 -85.4654 139.54 -120.247 GPRESSURE: 239040 -318.632 -38.9684 -19.8116 -38.5402 -127.645 15.8102 -95.1536 128.961 -94.7544 PRESSAVG: 239040 -86.5272 36.4211 57.6024 65.838 68.1302 -63.0645 -6.65121 -41.9267 66.7944 GPRESSAVG: 239040 -73.442 36.4269 58.666 65.7001 58.1959 -62.6431 -7.4955 -45.7703 65.0226 TIMING: 239040 CPU: 724.578, 0.00328392/step Wall: 724.578, 0.00328392/step, 0.238048 hours remaining, 207.695312 MB of memory in use. ENERGY: 239040 755.9357 2085.5197 1972.5905 103.7586 -205287.6387 17339.4240 119.8432 0.0000 34410.9671 -148499.5999 300.5195 -182910.5670 -148401.9093 300.5762 -215.1473 -180.3437 557763.0361 16.1325 16.5922 PRESSURE: 239080 -44.451 -62.4239 113.227 -38.3054 -282.991 -1.79634 119.742 38.0705 148.911 GPRESSURE: 239080 16.7585 -67.1689 94.4562 -15.2247 -249.458 -21.8677 115.33 51.8378 156.703 PRESSAVG: 239080 11.9079 -103.414 99.4051 -69.7823 -51.0264 -76.3509 60.0209 -13.8309 75.6273 GPRESSAVG: 239080 6.67485 -98.5707 95.5469 -73.5272 -49.1911 -82.3509 70.948 -1.00127 78.3004 TIMING: 239080 CPU: 724.696, 0.00294853/step Wall: 724.696, 0.00294853/step, 0.213703 hours remaining, 207.695312 MB of memory in use. ENERGY: 239080 778.1965 2073.5342 1993.7817 105.5177 -205752.9627 17669.9290 127.6047 0.0000 34569.8787 -148434.5202 301.9073 -183004.3988 -148338.2109 301.7034 -59.5103 -25.3322 557151.9875 12.1696 11.9280 PRESSURE: 239120 -164.675 -95.3818 -32.9696 -85.6649 -193.554 -4.61603 105.811 -64.8784 -110.956 GPRESSURE: 239120 -189.118 -137.186 -50.5116 -151.584 -156.29 -26.6121 122.097 -21.8719 -32.7092 PRESSAVG: 239120 -89.2756 -86.18 8.30259 -63.7747 -64.3056 86.6538 87.476 92.8295 67.1776 GPRESSAVG: 239120 -89.3864 -96.8382 9.64275 -55.6571 -60.1801 85.5566 88.0381 94.5177 63.6427 TIMING: 239120 CPU: 724.814, 0.00293376/step Wall: 724.814, 0.00293376/step, 0.2126 hours remaining, 207.695312 MB of memory in use. ENERGY: 239120 707.5081 2041.8144 1976.1802 107.9973 -205323.0459 17410.3287 120.5373 0.0000 34548.4998 -148410.1802 301.7206 -182958.6800 -148307.3930 302.1266 -156.3949 -126.0389 557956.0694 -28.8012 -28.6413 PRESSURE: 239160 72.5509 -77.647 -51.4596 -52.2291 -221.451 -26.5874 144.414 -113.822 198.09 GPRESSURE: 239160 136.337 -68.1375 2.10717 -50.7247 -222.087 -33.1138 132.22 -84.7199 243.207 PRESSAVG: 239160 38.6534 18.0813 -11.0259 26.2777 -233.912 -12.2245 156.226 -99.2365 216.348 GPRESSAVG: 239160 36.416 12.0077 -7.85106 33.7912 -237.458 -8.67268 154.48 -108.362 222.589 TIMING: 239160 CPU: 724.931, 0.00293237/step Wall: 724.931, 0.00293237/step, 0.212467 hours remaining, 207.703125 MB of memory in use. ENERGY: 239160 737.3289 2083.3984 1980.9917 118.3028 -205837.5427 17761.8074 115.0475 0.0000 34643.5598 -148397.1060 302.5508 -183040.6659 -148297.9498 302.8018 16.3966 52.4857 556572.7111 7.0298 7.1823 PRESSURE: 239200 46.9109 73.0993 110.076 83.2126 -27.2659 -80.4145 262.378 -103.093 32.2915 GPRESSURE: 239200 63.5986 96.0544 95.2976 32.5822 9.96005 -71.7381 352.028 -83.5696 73.7856 PRESSAVG: 239200 135.994 -5.22634 57.1748 12.1681 -74.7627 47.986 253.358 -2.25697 67.1099 GPRESSAVG: 239200 138.297 7.38321 51.4999 3.20848 -72.3622 62.6508 248.937 -9.36167 62.892 TIMING: 239200 CPU: 725.048, 0.00293366/step Wall: 725.048, 0.00293366/step, 0.212527 hours remaining, 207.703125 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: 239200 739.1519 2066.2878 1954.2519 112.6538 -205466.4466 17525.3211 116.4923 0.0000 34490.2463 -148462.0416 301.2119 -182952.2879 -148370.9445 302.2132 17.3122 49.1147 557249.6827 42.7805 42.9424 PRESSURE: 239240 -30.1789 230.118 76.1674 269.076 -128.443 -20.7646 93.3901 25.921 -125.282 GPRESSURE: 239240 11.3611 223.733 217.096 260.67 -50.0148 10.1765 15.2074 20.8279 -131.228 PRESSAVG: 239240 88.9782 166.948 83.6187 195.54 -130.678 -127.018 159.159 -116.838 36.5051 GPRESSAVG: 239240 85.8059 162.178 89.5054 196.206 -126.11 -144.018 153.856 -105.124 34.7588 TIMING: 239240 CPU: 725.166, 0.00293547/step Wall: 725.166, 0.00293547/step, 0.212626 hours remaining, 207.703125 MB of memory in use. ENERGY: 239240 741.7144 2120.7574 1975.7768 112.6588 -205547.5648 17566.1606 115.5064 0.0000 34401.6889 -148513.3016 300.4385 -182914.9905 -148417.2216 301.2441 -94.6348 -56.6274 557581.7344 -1.7315 -1.8484 PRESSURE: 239280 45.0065 -18.7497 62.9159 44.4342 26.8077 -61.3463 31.3753 -22.123 169.956 GPRESSURE: 239280 75.2026 6.03826 36.3699 120.108 67.7897 0.0973331 90.2351 -49.9113 177.734 PRESSAVG: 239280 -47.635 54.3602 33.1835 97.3843 -8.73347 -89.6887 8.76474 -42.2937 10.3458 GPRESSAVG: 239280 -42.7295 54.3742 26.9751 96.8998 -12.5983 -82.6323 19.5863 -44.8707 9.27621 TIMING: 239280 CPU: 725.282, 0.0029196/step Wall: 725.282, 0.0029196/step, 0.211444 hours remaining, 207.703125 MB of memory in use. ENERGY: 239280 735.7454 2052.9714 1965.1373 117.0001 -206040.1653 17785.1230 107.4740 0.0000 34767.9276 -148508.7864 303.6370 -183276.7140 -148406.3428 302.4815 80.5899 106.9089 556855.7397 -15.3409 -15.3505 PRESSURE: 239320 -67.09 -35.7666 -172.122 13.289 -81.7126 -74.6111 -219.296 -94.5179 68.4205 GPRESSURE: 239320 -43.9286 68.1881 -185.747 -83.0892 -52.1584 4.3614 -245.989 -134.597 104.093 PRESSAVG: 239320 -103.479 -48.8955 -8.93998 16.0566 -16.9923 -101.048 -30.8331 -91.4494 56.5839 GPRESSAVG: 239320 -103.642 -48.5989 -8.92576 17.2975 -16.2686 -112.083 -35.1179 -93.8441 55.6565 TIMING: 239320 CPU: 725.4, 0.00294/step Wall: 725.4, 0.00294/step, 0.212889 hours remaining, 207.703125 MB of memory in use. ENERGY: 239320 729.3726 2052.6379 1985.5520 136.8533 -205583.6664 17625.0844 110.1705 0.0000 34429.1828 -148514.8129 300.6786 -182943.9957 -148408.9779 301.5457 -26.7941 2.6685 557616.7686 -21.2957 -21.4179 PRESSURE: 239360 -192.635 -65.8447 -29.107 -22.846 -262.512 -64.7968 -123.802 -65.8672 -227.264 GPRESSURE: 239360 -212.242 -65.976 -103.334 39.7566 -158.082 -89.8113 -45.5723 -22.5996 -204.363 PRESSAVG: 239360 21.8736 -106.399 -67.1325 -62.0484 -89.3338 -67.0254 -146.348 -75.4347 88.6031 GPRESSAVG: 239360 23.1772 -103.72 -59.6081 -69.1647 -89.3044 -64.7761 -145.496 -80.0609 86.6328 TIMING: 239360 CPU: 725.518, 0.00293864/step Wall: 725.518, 0.00293864/step, 0.212757 hours remaining, 207.703125 MB of memory in use. ENERGY: 239360 752.1309 2053.1985 1992.0866 114.8009 -205579.8030 17482.7213 116.7695 0.0000 34535.3351 -148532.7604 301.6057 -183068.0954 -148422.5531 300.9540 -227.4703 -191.5625 557241.3809 7.0476 6.8352 PRESSURE: 239400 -13.9745 -205.589 -7.01018 -170.042 -36.838 -129.623 -70.5304 -51.1752 -177.035 GPRESSURE: 239400 18.5908 -155.285 -19.52 -205.825 19.0129 -154.183 -31.6277 -59.3028 -159.14 PRESSAVG: 239400 5.88071 70.5291 -0.758851 107.458 72.0777 -117.481 -91.6221 -81.938 -128.829 GPRESSAVG: 239400 0.505774 60.4696 0.461563 105.049 68.9765 -115.257 -94.3985 -76.9135 -119.435 TIMING: 239400 CPU: 725.634, 0.00291479/step Wall: 725.634, 0.00291479/step, 0.210998 hours remaining, 207.703125 MB of memory in use. ENERGY: 239400 701.3903 2060.4065 1964.4105 107.1063 -205541.1395 17689.7261 112.5969 0.0000 34321.7183 -148583.7846 299.7401 -182905.5029 -148480.6325 300.3265 -75.9493 -40.5122 556561.2367 -16.9567 -16.6509 PRESSURE: 239440 -204.363 104.14 341.397 138.053 -273.293 -162.863 277.064 -58.2645 29.4638 GPRESSURE: 239440 -221.683 116.727 338.791 138.533 -149.804 -153.859 246.716 -13.0937 29.5432 PRESSAVG: 239440 -28.9608 -40.421 103.448 1.1692 -66.9529 -208.988 54.5646 -105.131 19.3465 GPRESSAVG: 239440 -36.5463 -25.6129 97.7295 6.76983 -62.5285 -212.504 61.0867 -98.3329 21.881 TIMING: 239440 CPU: 725.752, 0.00293569/step Wall: 725.752, 0.00293569/step, 0.212479 hours remaining, 207.703125 MB of memory in use. ENERGY: 239440 751.5673 2086.8745 1976.8595 121.5772 -205476.0620 17530.0657 113.4783 0.0000 34258.1310 -148637.5085 299.1848 -182895.6395 -148545.4546 299.4591 -149.3972 -113.9812 557295.2918 -25.5224 -25.7312 PRESSURE: 239480 -136.157 -23.3319 122.342 8.69777 -25.648 -160.967 45.5928 -108.782 -4.8057 GPRESSURE: 239480 -114.702 74.3499 110.686 -57.9735 -0.29363 -119.614 77.5814 -166.984 41.3455 PRESSAVG: 239480 30.8798 65.3227 210.684 95.8178 -39.3888 -89.2615 140.358 -18.6218 80.0438 GPRESSAVG: 239480 43.884 55.2715 206.992 107.077 -46.9987 -87.4977 135.32 -29.2213 72.9507 TIMING: 239480 CPU: 725.868, 0.00292157/step Wall: 725.868, 0.00292157/step, 0.211424 hours remaining, 207.703125 MB of memory in use. ENERGY: 239480 754.8384 2049.1865 2007.5049 121.6055 -205644.5229 17626.8033 107.7819 0.0000 34298.7784 -148678.0241 299.5398 -182976.8025 -148584.3788 299.3739 -55.5370 -24.5500 556550.2693 23.8450 23.2787 PRESSURE: 239520 144.104 40.2201 188.335 67.848 -107.568 -36.7131 129.893 -23.7631 59.0435 GPRESSURE: 239520 169.084 42.5718 235.678 47.1479 -56.9737 29.8203 159.975 -57.7219 76.2681 PRESSAVG: 239520 9.74093 -148.066 158.57 -113.053 -35.2755 -68.8514 81.8321 -36.2959 77.5643 GPRESSAVG: 239520 8.73269 -150.892 179.847 -119.887 -32.7873 -61.9346 77.222 -35.0999 74.4738 TIMING: 239520 CPU: 725.987, 0.00296683/step Wall: 725.987, 0.00296683/step, 0.214666 hours remaining, 207.753906 MB of memory in use. ENERGY: 239520 783.2221 2086.0555 1986.9320 110.3686 -206340.9849 18073.8422 114.4711 0.0000 34545.6048 -148640.4886 301.6954 -183186.0934 -148544.9060 301.2890 31.8600 62.7928 556136.7087 17.3433 16.8064 PRESSURE: 239560 126.639 19.7861 105.54 45.9022 321.869 10.774 137.817 49.9591 -406.292 GPRESSURE: 239560 141.296 4.28257 94.8703 -7.80891 334.019 5.80203 165.816 38.7475 -338.149 PRESSAVG: 239560 21.3364 18.2071 192.23 27.1747 79.2604 23.2435 182.097 40.7498 -102.473 GPRESSAVG: 239560 19.3182 20.4911 167.016 25.1581 78.4254 25.0338 185.4 40.8964 -98.6116 TIMING: 239560 CPU: 726.106, 0.002974/step Wall: 726.106, 0.002974/step, 0.215152 hours remaining, 207.753906 MB of memory in use. ENERGY: 239560 734.9328 2051.2701 1971.1217 123.4552 -205814.1004 17820.7099 118.0299 0.0000 34371.9970 -148622.5839 300.1792 -182994.5809 -148524.2994 300.3803 14.0720 45.7222 556138.9574 -0.6252 -0.2893 PRESSURE: 239600 153.749 -128.849 -86.4655 -120.268 0.80723 -5.84561 -6.07775 16.9633 175.359 GPRESSURE: 239600 185.849 -123.723 -109.351 -35.3437 51.2112 -49.9086 -5.55079 -11.3717 197.191 PRESSAVG: 239600 162.651 -81.4327 90.4108 -53.4369 -164.311 8.2236 145.883 31.1626 24.2203 GPRESSAVG: 239600 162.21 -83.7089 95.5031 -58.3765 -163.346 1.51419 152.039 35.6625 23.174 TIMING: 239600 CPU: 726.223, 0.00292538/step Wall: 726.223, 0.00292538/step, 0.211602 hours remaining, 207.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 239600 745.0561 2035.1848 1981.0027 131.2096 -206070.1499 17875.8956 104.9155 0.0000 34564.1694 -148632.7161 301.8575 -183196.8855 -148528.2152 299.9171 109.9717 144.7505 554833.4633 7.5201 7.3459 PRESSURE: 239640 51.1343 124.391 -134.388 139.013 -329.549 -38.1401 4.85848 30.2537 237.453 GPRESSURE: 239640 64.5473 188.045 -116.871 112.788 -249.953 -66.4847 -23.3394 95.5201 255.74 PRESSAVG: 239640 90.2607 5.84331 -128.072 7.66583 -107.385 0.45176 -7.55485 48.7122 53.3749 GPRESSAVG: 239640 93.2734 17.1137 -119.638 6.56491 -106.951 8.17275 -21.8365 49.7477 51.3842 TIMING: 239640 CPU: 726.339, 0.00291104/step Wall: 726.339, 0.00291104/step, 0.210533 hours remaining, 207.753906 MB of memory in use. ENERGY: 239640 764.0222 2094.3081 2011.8527 125.2962 -205752.2767 17734.0570 110.0752 0.0000 34294.8680 -148617.7973 299.5056 -182912.6652 -148514.6993 300.2945 -13.6538 23.4447 555369.3177 12.0834 12.5689 PRESSURE: 239680 -8.11559 22.6772 -232.78 2.00997 -306.221 -270.274 -143.699 -224.062 -142.278 GPRESSURE: 239680 17.2922 70.723 -248.121 -26.5148 -307.863 -284.531 -93.9043 -233.047 -52.0137 PRESSAVG: 239680 144.161 12.9356 -134.572 14.9216 -112.901 -134.813 -14.6596 -74.6561 74.4279 GPRESSAVG: 239680 141.774 11.8747 -141.306 15.5025 -115.192 -132.431 -2.07398 -79.7685 79.5113 TIMING: 239680 CPU: 726.457, 0.00292892/step Wall: 726.457, 0.00292892/step, 0.211794 hours remaining, 207.753906 MB of memory in use. ENERGY: 239680 766.1753 2120.1746 1983.2921 113.0895 -205273.1828 17211.2251 112.2432 0.0000 34304.1201 -148662.8629 299.5864 -182966.9830 -148566.0153 299.5345 -152.2051 -114.1947 556125.0783 35.2296 35.3647 PRESSURE: 239720 15.0086 -103.746 197.387 -138.885 21.2077 -31.0191 216.367 6.75976 -56.1315 GPRESSURE: 239720 13.2976 -122.284 115.787 -141.933 112.832 -65.6225 257.413 -20.0021 -32.5971 PRESSAVG: 239720 -40.1372 83.2586 0.87814 45.0324 14.0819 -136.915 37.2111 -105.969 -87.8332 GPRESSAVG: 239720 -39.0264 72.7218 6.40627 40.5212 17.0676 -146.315 28.6508 -100.04 -93.4699 TIMING: 239720 CPU: 726.574, 0.00292476/step Wall: 726.574, 0.00292476/step, 0.21146 hours remaining, 207.753906 MB of memory in use. ENERGY: 239720 763.0404 2090.1181 1995.8501 110.3218 -205640.9261 17667.9450 106.1826 0.0000 34224.1049 -148683.3632 298.8876 -182907.4681 -148592.3143 300.4726 -6.6384 31.1776 556438.4888 -37.9628 -38.4762 PRESSURE: 239760 -192.948 52.7005 -77.3426 -1.35949 87.804 -14.8448 -102.105 -18.1474 115.714 GPRESSURE: 239760 -150.573 -16.0787 -25.7228 59.042 116.398 92.7058 -79.332 -104.746 156.369 PRESSAVG: 239760 3.12785 -2.0758 38.5027 -39.9645 24.3141 -4.60802 33.3829 20.4457 33.7075 GPRESSAVG: 239760 0.0622124 2.67444 36.7614 -36.407 24.5379 -10.1658 34.8392 12.8141 36.9819 TIMING: 239760 CPU: 726.689, 0.00288504/step Wall: 726.689, 0.00288504/step, 0.208556 hours remaining, 207.753906 MB of memory in use. ENERGY: 239760 744.5100 2084.0891 2026.4112 103.9028 -205875.6845 17735.2278 110.4265 0.0000 34433.5706 -148637.5466 300.7169 -183071.1172 -148547.2355 300.5702 3.5233 40.7313 556021.7548 20.3831 20.5273 PRESSURE: 239800 221.756 -55.1061 24.515 -99.2847 262.829 30.2844 37.9572 -14.0983 -57.6355 GPRESSURE: 239800 252.7 24.816 -12.956 -55.7639 253.006 136.65 136.619 -84.2633 21.6689 PRESSAVG: 239800 -35.5138 176.791 19.3721 123.757 15.4357 -17.2753 9.39615 -45.7084 -51.3244 GPRESSAVG: 239800 -36.4651 171.199 26.3336 127.519 16.5355 -17.0825 10.2628 -38.4315 -52.2094 TIMING: 239800 CPU: 726.805, 0.00290635/step Wall: 726.805, 0.00290635/step, 0.210065 hours remaining, 207.753906 MB of memory in use. ENERGY: 239800 727.5024 2092.0617 1970.6712 109.5756 -206370.0802 17968.3856 111.0559 0.0000 34558.2722 -148832.5555 301.8060 -183390.8277 -148741.2509 300.6586 142.3165 175.7916 554420.7852 -23.8008 -24.0463 PRESSURE: 239840 132.6 81.7055 47.7035 72.9448 201.107 -46.4355 -10.8469 -118.85 -37.9105 GPRESSURE: 239840 84.0668 185.266 54.2046 -27.7078 249.143 -68.766 -9.04231 -68.9208 62.2853 PRESSAVG: 239840 71.0501 122.028 28.2309 100.887 80.0006 -43.4427 8.78757 -111.635 -63.228 GPRESSAVG: 239840 69.2111 122.373 18.6132 107.773 82.4342 -30.3824 10.4771 -109.996 -63.5549 TIMING: 239840 CPU: 726.921, 0.00289554/step Wall: 726.921, 0.00289554/step, 0.209251 hours remaining, 207.753906 MB of memory in use. ENERGY: 239840 727.3905 2074.8630 1986.5020 115.9274 -205987.8237 17772.8662 124.4519 0.0000 34360.5098 -148825.3130 300.0789 -183185.8228 -148722.1426 299.5369 98.5989 131.8316 555163.2878 29.2742 29.3635 PRESSURE: 239880 -78.7986 -26.2135 -6.36106 -28.6322 -152.363 -10.9113 -90.4468 -97.0019 -71.8451 GPRESSURE: 239880 -16.5083 -16.2307 50.4685 45.5869 -129.816 41.5238 -134.184 -80.5411 -65.105 PRESSAVG: 239880 2.94136 55.577 102.735 43.9922 14.3303 106.579 23.0022 27.0083 0.780739 GPRESSAVG: 239880 6.47208 62.6878 98.8877 36.8176 6.45777 91.3475 26.9155 24.6961 5.72418 TIMING: 239880 CPU: 727.038, 0.00291013/step Wall: 727.038, 0.00291013/step, 0.210273 hours remaining, 207.753906 MB of memory in use. ENERGY: 239880 735.1598 2065.5614 1994.2500 102.9660 -206007.4169 17597.9706 124.0177 0.0000 34568.3310 -148819.1603 301.8938 -183387.4913 -148711.3610 300.3443 -101.0022 -70.4766 555118.8533 6.0175 6.2180 PRESSURE: 239920 99.2775 8.89996 -25.8202 41.7375 104.115 70.4126 -25.1165 81.9615 162.862 GPRESSURE: 239920 63.132 58.8494 -21.0858 37.9852 155.815 33.4926 -49.3915 32.1879 249.949 PRESSAVG: 239920 -94.1957 54.9922 65.6889 82.9672 111.675 -29.0163 24.9643 -67.5706 5.76639 GPRESSAVG: 239920 -91.2153 58.4696 68.8165 82.8256 111.38 -14.4595 23.2775 -79.0371 4.3655 TIMING: 239920 CPU: 727.154, 0.00291739/step Wall: 727.154, 0.00291739/step, 0.210765 hours remaining, 207.753906 MB of memory in use. ENERGY: 239920 730.0178 2058.9433 1993.9744 117.0924 -205879.3443 17661.3705 113.9787 0.0000 34303.3830 -148900.5843 299.5800 -183203.9673 -148803.4932 300.0835 122.0849 156.2988 554439.1280 7.7487 8.1766 PRESSURE: 239960 -116.581 -169.315 12.2812 -108.529 115.111 10.7255 100.513 53.4471 -114.055 GPRESSURE: 239960 -71.7603 -193.025 -4.7627 -144.146 109.646 -110.144 95.8289 66.5281 -51.7208 PRESSAVG: 239960 -16.8538 -78.0819 24.0943 -40.7966 78.4381 -49.4208 60.0974 -31.6767 28.9343 GPRESSAVG: 239960 -20.7311 -82.6631 33.1368 -43.1575 80.0018 -64.2806 55.4222 -12.3922 31.0603 TIMING: 239960 CPU: 727.27, 0.00290155/step Wall: 727.27, 0.00290155/step, 0.209588 hours remaining, 207.753906 MB of memory in use. ENERGY: 239960 751.5881 2130.3516 1986.2458 108.0095 -206132.1929 17759.6240 118.3185 0.0000 34353.7524 -148924.3031 300.0199 -183278.0555 -148823.4265 299.8467 -38.5084 -4.6119 554828.3656 30.1728 30.1103 PRESSURE: 240000 5.2419 -44.0771 -160.393 84.0788 -277.672 -108.854 -101.771 -112.758 22.9613 GPRESSURE: 240000 53.7691 -82.4052 -133.349 85.6888 -245.924 -123.499 -42.2457 -69.7265 39.4514 PRESSAVG: 240000 -110.912 23.0326 -56.2878 112.278 65.9835 -75.579 30.7433 -53.1161 18.9189 GPRESSAVG: 240000 -105.796 11.9016 -60.6166 116.792 65.9274 -67.0043 21.9063 -48.9353 15.2254 TIMING: 240000 CPU: 727.388, 0.00294357/step Wall: 727.388, 0.00294357/step, 0.212591 hours remaining, 207.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 705.3341 2064.2332 1978.5156 113.2155 -205784.0345 17631.6965 124.7699 0.0000 34178.5470 -148987.7227 298.4898 -183166.2696 -148892.0470 299.3329 -83.1564 -50.9012 555064.4074 -8.6700 -8.2145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES PRESSURE: 240040 49.0784 -189.446 -152.676 -99.9292 -275.406 -157.11 -104.436 -216.796 83.1338 GPRESSURE: 240040 67.4067 -186.226 -115.505 -102.254 -265.782 -172.953 -147.021 -195.965 166.207 PRESSAVG: 240040 118.78 -84.4114 -92.119 44.8311 -159.442 -168.046 -30.4779 -186.502 151.343 GPRESSAVG: 240040 115.931 -75.0054 -98.5134 50.3583 -156.946 -170.886 -18.3894 -196.255 150.134 TIMING: 240040 CPU: 727.681, 0.00733638/step Wall: 727.681, 0.00733638/step, 0.529768 hours remaining, 207.753906 MB of memory in use. ENERGY: 240040 740.8221 2071.1640 1971.4162 98.7531 -206104.8667 17739.9064 102.2895 0.0000 34489.6782 -148890.8371 301.2069 -183380.5153 -148789.4479 299.8186 -47.7313 -10.7227 555252.4325 36.8937 36.3731 PRESSURE: 240080 -119.107 23.751 -43.0694 96.3748 -115.764 -199.906 -63.9011 -224.273 -229.877 GPRESSURE: 240080 -41.3309 5.84847 -84.8727 113.745 -126.199 -211.468 -43.1079 -189.587 -201.848 PRESSAVG: 240080 63.8566 -105.165 -42.7634 -29.1337 -149.16 -109.29 -44.8833 -167.363 84.3973 GPRESSAVG: 240080 67.8023 -109.827 -35.4328 -35.9164 -153.113 -110.188 -51.6552 -163.042 83.8987 TIMING: 240080 CPU: 727.797, 0.00289284/step Wall: 727.797, 0.00289284/step, 0.208863 hours remaining, 207.753906 MB of memory in use. ENERGY: 240080 754.0806 2016.3672 2004.1359 98.1499 -205748.5787 17516.2678 103.0624 0.0000 34404.2012 -148852.3138 300.4604 -183256.5149 -148754.8657 300.8581 -154.9161 -123.1257 555148.3624 -0.3020 -0.4706 PRESSURE: 240120 55.3061 -30.9692 -90.0663 23.142 -24.137 -132.186 -103.628 -144.712 207.034 GPRESSURE: 240120 58.5014 -26.1888 -47.4292 -38.9837 60.9494 -155.603 -161.225 -87.0981 223.107 PRESSAVG: 240120 -128.137 17.9869 5.74959 70.8798 -34.9592 -118.906 -33.346 -131.575 115.667 GPRESSAVG: 240120 -129.221 16.8803 11.3432 69.4618 -37.053 -122.244 -36.2742 -135.757 118.13 TIMING: 240120 CPU: 727.913, 0.00290736/step Wall: 727.913, 0.00290736/step, 0.209879 hours remaining, 207.753906 MB of memory in use. ENERGY: 240120 703.6635 2056.5548 1999.3840 123.8547 -206332.4804 17820.0292 105.9280 0.0000 34618.1248 -148904.9414 302.3287 -183523.0662 -148808.7747 299.9864 79.4011 114.1859 554486.8732 -15.8097 -16.0481 PRESSURE: 240160 254.716 -4.97489 -36.8538 -6.30824 326.109 -197.826 16.8558 -97.2915 203.04 GPRESSURE: 240160 278.831 -17.0556 -54.2542 14.0311 357.525 -149.638 -76.1863 -53.4989 243.289 PRESSAVG: 240160 3.22396 -141.045 -59.9894 -107.053 -47.8123 -31.5616 -26.5275 6.60832 100.819 GPRESSAVG: 240160 5.20996 -136.181 -67.4206 -99.974 -49.6621 -31.4472 -17.6348 12.8716 99.6077 TIMING: 240160 CPU: 728.03, 0.00291942/step Wall: 728.03, 0.00291942/step, 0.210717 hours remaining, 207.753906 MB of memory in use. ENERGY: 240160 679.9858 2047.2293 1977.4433 106.1204 -206328.1988 18051.2465 105.6382 0.0000 34301.5996 -149058.9357 299.5644 -183360.5353 -148956.4405 299.8021 261.2885 293.2147 555049.3090 18.7435 18.3852 PRESSURE: 240200 145.518 5.57395 127.362 -55.9232 342.958 28.4945 153.689 160.441 164.152 GPRESSURE: 240200 156.452 3.81333 124.137 -74.3937 396.795 53.016 246.891 78.3844 218.284 PRESSAVG: 240200 47.3771 29.9865 76.3086 6.10457 58.1567 -110.936 108.075 14.6513 -66.1173 GPRESSAVG: 240200 43.1774 22.1635 71.621 -0.0509315 58.3506 -107.938 113.615 3.52602 -62.9157 TIMING: 240200 CPU: 728.146, 0.00289221/step Wall: 728.146, 0.00289221/step, 0.208721 hours remaining, 207.753906 MB of memory in use. ENERGY: 240200 677.2621 2111.0644 1946.7996 123.7881 -206563.4624 18048.5743 118.7905 0.0000 34439.7282 -149097.4551 300.7707 -183537.1833 -148993.3672 298.5063 217.5425 257.1770 554708.8568 13.1388 12.8707 PRESSURE: 240240 108.334 109.407 -4.71683 -27.3252 298.628 -119.581 48.0532 42.1743 229.749 GPRESSURE: 240240 141.045 242.76 0.883019 -39.3845 330.984 -120.316 94.52 1.39693 273.486 PRESSAVG: 240240 76.1597 9.88111 -28.1192 -99.9129 -41.6582 -21.3179 20.3325 120.995 -132.175 GPRESSAVG: 240240 74.8148 26.828 -26.6369 -102.931 -37.7676 -24.2593 18.6125 124.553 -133.751 TIMING: 240240 CPU: 728.263, 0.00292481/step Wall: 728.263, 0.00292481/step, 0.211042 hours remaining, 207.753906 MB of memory in use. ENERGY: 240240 678.3504 2088.7945 1980.7312 121.3496 -206414.2625 18035.2778 116.2320 0.0000 34263.2446 -149130.2825 299.2294 -183393.5271 -149033.6007 299.2943 212.2368 248.5052 554803.1355 -32.5579 -32.2345 PRESSURE: 240280 38.1495 208.432 249.271 73.047 -32.623 48.2297 245.318 148.815 152.789 GPRESSURE: 240280 81.0389 160.324 221.094 114.499 75.9559 62.1588 176.875 88.6619 106.995 PRESSAVG: 240280 145.025 207.125 120.126 79.8008 -34.5086 -72.065 132.523 85.1947 -124.209 GPRESSAVG: 240280 148.064 196.829 130.535 79.7204 -37.13 -59.0936 124.522 76.9296 -123.038 TIMING: 240280 CPU: 728.378, 0.00287512/step Wall: 728.378, 0.00287512/step, 0.207424 hours remaining, 207.753906 MB of memory in use. ENERGY: 240280 744.0638 2086.8906 1961.4750 113.3230 -206376.6686 17939.6959 104.2846 0.0000 34259.6131 -149167.3225 299.1977 -183426.9356 -149071.3038 298.3311 52.7720 87.9967 554441.4188 -4.5640 -4.0348 LDB: ============= START OF LOAD BALANCING ============== 731.787 LDB: ============== END OF LOAD BALANCING =============== 731.787 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 731.789 PRESSURE: 240320 -148.972 -12.4886 137.876 -98.5278 -7.59436 -60.1754 115.34 -43.1637 -9.59785 GPRESSURE: 240320 -101.861 -105.071 218.57 -16.0437 26.654 -63.8499 46.0823 -25.5395 17.4765 PRESSAVG: 240320 -122.224 94.6445 163.273 -26.1599 -40.7585 -8.1994 152.45 35.1793 93.6026 GPRESSAVG: 240320 -123.579 91.4599 162.707 -16.3105 -36.4601 -12.0422 159.717 40.0618 90.2726 TIMING: 240320 CPU: 728.495, 0.002934/step Wall: 728.495, 0.002934/step, 0.211639 hours remaining, 207.429688 MB of memory in use. ENERGY: 240320 756.2522 2000.7452 1975.5037 117.6765 -206303.1319 17805.5611 99.1566 0.0000 34329.9066 -149218.3300 299.8116 -183548.2366 -149123.0442 299.0550 -55.3882 -19.2434 554438.8289 -23.1267 -23.2555 PRESSURE: 240360 40.9595 106.33 161.747 53.2343 100.31 -90.8817 104.533 -110.206 -149.207 GPRESSURE: 240360 99.0217 126.685 88.6504 29.3641 152.215 -63.6272 87.6246 -45.6417 -148.969 PRESSAVG: 240360 54.2501 109.827 90.5028 46.516 -24.8008 -15.1138 48.8497 -2.08357 -13.6634 GPRESSAVG: 240360 51.2264 112.256 82.4741 43.4538 -23.4944 -21.9642 42.0772 12.4095 -10.6376 TIMING: 240360 CPU: 728.61, 0.0028669/step Wall: 728.61, 0.0028669/step, 0.206767 hours remaining, 207.632812 MB of memory in use. ENERGY: 240360 698.1944 2064.8073 1983.9942 114.6875 -206370.2067 17757.6593 108.0638 0.0000 34303.9898 -149338.8104 299.5853 -183642.8002 -149247.7965 299.5044 -2.6459 34.0892 554259.4729 5.2620 5.6981 LDB: ============= START OF LOAD BALANCING ============== 732.076 LDB: Largest compute 4820 load 0.028566 is 24.3% of average load 0.117751 LDB: Average compute 0.001718 is 1.5% of average load 0.117751 LDB: TIME 732.078 LOAD: AVG 0.117751 MAX 0.1598 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.633 MB LDB: TIME 732.078 LOAD: AVG 0.117751 MAX 0.1598 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: TIME 732.079 LOAD: AVG 0.117751 MAX 0.1598 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.703 MB LDB: ============== END OF LOAD BALANCING =============== 732.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 732.085 PRESSURE: 240400 -145.819 -34.2301 214.275 -90.7191 -304.197 -107.525 218.412 -146.459 -89.1874 GPRESSURE: 240400 -161.276 -48.5222 187.363 18.189 -234.234 -131.258 244.321 -151.355 -24.4799 PRESSAVG: 240400 116.028 15.3696 220.06 -39.002 -21.9079 -155.35 201.99 -183.322 -96.6882 GPRESSAVG: 240400 120.506 17.6857 222.623 -43.631 -19.3491 -153.113 213.275 -187.556 -103.996 TIMING: 240400 CPU: 728.734, 0.00309146/step Wall: 728.734, 0.00309146/step, 0.222928 hours remaining, 206.703125 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: 240400 755.7765 2061.8162 1980.5696 112.7302 -206449.8693 17719.8288 108.6883 0.0000 34396.6551 -149313.8045 300.3945 -183710.4597 -149210.1434 299.0504 -179.7347 -139.9965 555053.9655 -0.8561 -0.9462 PRESSURE: 240440 88.1779 11.1596 -52.5398 17.7171 365.101 -166.332 -70.5791 -222.465 -27.2136 GPRESSURE: 240440 69.4316 86.0133 -46.2796 -3.6373 400.668 -154.117 -146.024 -284.888 73.8664 PRESSAVG: 240440 -35.5545 57.1205 20.9781 18.6067 -32.4105 -74.8378 25.5816 -134.988 90.3659 GPRESSAVG: 240440 -37.7069 58.2494 20.481 25.7493 -40.1881 -83.5579 23.6165 -139.059 100.386 TIMING: 240440 CPU: 728.848, 0.00287049/step Wall: 728.848, 0.00287049/step, 0.206962 hours remaining, 206.703125 MB of memory in use. ENERGY: 240440 744.6982 2097.0561 1988.6494 109.1994 -206593.6771 18067.5666 114.0659 0.0000 34140.5132 -149331.9283 298.1576 -183472.4415 -149247.1671 299.5735 142.0216 181.3222 555296.6584 7.4670 7.4971 PRESSURE: 240480 -116.662 148.109 -161.294 122.011 -34.1131 -95.3233 -195.177 -164.373 -63.9348 GPRESSURE: 240480 -74.9603 209.95 -69.8372 118.968 15.5363 -88.6283 -238.592 -86.1447 -46.8009 PRESSAVG: 240480 26.2631 137.292 -47.4257 135.977 -10.1346 -103.528 -81.5836 -169.798 -26.4261 GPRESSAVG: 240480 33.0797 142.614 -47.7496 119.914 -12.6247 -104.075 -84.4334 -174.182 -31.7709 TIMING: 240480 CPU: 728.963, 0.00287046/step Wall: 728.963, 0.00287046/step, 0.206928 hours remaining, 206.703125 MB of memory in use. ENERGY: 240480 730.0805 2057.2298 1980.9016 118.0079 -206473.4020 17895.8109 118.8284 0.0000 34270.3209 -149302.2219 299.2912 -183572.5428 -149203.9514 299.8749 -71.5699 -35.4083 556782.4510 -3.4325 -3.7720 PRESSURE: 240520 -111.055 23.7936 -63.7414 -35.441 -121.262 -120.705 -40.4217 -133.21 -90.6064 GPRESSURE: 240520 -62.2194 -4.40996 -59.4481 2.37922 -81.5123 -108.302 -93.9173 -221.826 -78.6121 PRESSAVG: 240520 -29.5257 82.7672 56.0524 41.8962 24.6108 -105.689 52.1246 -145.954 -47.0345 GPRESSAVG: 240520 -38.042 79.6334 66.9404 44.5898 31.2194 -97.994 46.8873 -143.894 -45.6776 TIMING: 240520 CPU: 729.079, 0.00288817/step Wall: 729.079, 0.00288817/step, 0.208173 hours remaining, 206.703125 MB of memory in use. ENERGY: 240520 740.6278 2061.7906 1975.7433 93.9391 -206263.6911 17784.4557 119.1061 0.0000 34169.2824 -149318.7462 298.4088 -183488.0285 -149220.7339 298.8432 -107.6412 -74.1146 556772.9440 -17.3165 -17.5001 PRESSURE: 240560 251.718 144.784 -60.4198 174.652 162.919 12.1565 -6.50629 98.3477 507.039 GPRESSURE: 240560 284.795 118.215 5.41474 226.557 189.749 82.8215 -4.7972 65.1198 552.557 PRESSAVG: 240560 -77.9482 144.282 9.17741 125.794 -10.4801 -41.8874 53.4028 9.99893 51.9388 GPRESSAVG: 240560 -77.9389 146.351 4.06567 128.629 -7.9974 -41.8037 63.5705 7.8152 48.7612 TIMING: 240560 CPU: 729.194, 0.00287197/step Wall: 729.194, 0.00287197/step, 0.206973 hours remaining, 206.703125 MB of memory in use. ENERGY: 240560 730.9201 2063.2642 1983.0734 115.1890 -206841.3018 18355.9920 111.4858 0.0000 34214.5516 -149266.8258 298.8042 -183481.3774 -149169.2755 298.7739 307.2251 342.3669 555289.7826 -12.1632 -12.3917 PRESSURE: 240600 -71.1109 -118.295 -136.182 -47.8126 30.9806 -176.895 -85.6082 -16.3572 29.5046 GPRESSURE: 240600 -56.184 -212.254 -100.412 -6.1612 50.8065 -118.406 -171.642 -70.2498 97.4012 PRESSAVG: 240600 14.1413 -42.5214 -140.328 14.2414 -12.4391 -52.3574 -76.8513 73.7974 76.1514 GPRESSAVG: 240600 11.5202 -54.6111 -157.161 20.193 -13.3597 -45.8619 -76.332 70.3473 79.1551 TIMING: 240600 CPU: 729.309, 0.00288986/step Wall: 729.309, 0.00288986/step, 0.20823 hours remaining, 206.703125 MB of memory in use. ENERGY: 240600 749.6878 2044.4455 1987.4906 104.6890 -206331.3271 17729.1624 110.0920 0.0000 34317.5743 -149288.1857 299.7039 -183605.7600 -149185.7805 298.9024 -3.5419 30.6746 556105.1660 25.9512 25.7719 PRESSURE: 240640 271.057 -56.6619 -158.359 44.0531 -183.787 -58.662 -67.1556 86.3001 -140.948 GPRESSURE: 240640 296.224 27.5558 -239.496 53.4971 -137.702 -11.6427 -90.7651 138.538 -104.589 PRESSAVG: 240640 -19.5989 -136.289 -59.1497 -45.9728 -100.968 -110.136 5.57624 55.7377 28.9753 GPRESSAVG: 240640 -19.7082 -129.571 -43.1638 -44.6842 -103.164 -104.002 -1.84442 56.5491 31.4121 TIMING: 240640 CPU: 729.426, 0.00292874/step Wall: 729.426, 0.00292873/step, 0.210999 hours remaining, 206.703125 MB of memory in use. ENERGY: 240640 735.9017 2077.1230 1991.3158 130.6071 -206125.4905 17715.9605 103.6794 0.0000 34057.2278 -149313.6752 297.4302 -183370.9030 -149210.6981 297.7306 -17.8928 17.9777 555551.5912 -30.5306 -30.4869 PRESSURE: 240680 165.775 48.2977 58.8507 133.992 189.79 -77.8851 105.807 102.848 129.299 GPRESSURE: 240680 168.86 63.7423 98.2088 99.3503 229.382 -42.9396 182.716 77.6276 178.316 PRESSAVG: 240680 -12.0736 -51.3348 21.2559 43.1299 18.1852 -18.9081 100.22 140.532 -20.2208 GPRESSAVG: 240680 -11.2696 -47.2793 15.0491 35.1631 14.4385 -37.2921 98.6295 149.907 -18.6701 TIMING: 240680 CPU: 729.544, 0.00293054/step Wall: 729.544, 0.00293054/step, 0.211097 hours remaining, 206.703125 MB of memory in use. ENERGY: 240680 737.7195 2108.2017 2008.6725 118.4975 -206584.5468 17977.8684 114.8440 0.0000 34194.4042 -149324.3390 298.6282 -183518.7432 -149224.7052 298.7155 161.6211 192.1861 554616.5916 -4.7031 -5.1671 PRESSURE: 240720 -51.6267 -96.8074 127.554 -54.5758 162.363 -13.6265 132.799 142.944 300.254 GPRESSURE: 240720 19.8605 -138.496 110.891 -32.8857 143.112 -6.24927 124.334 98.259 349.59 PRESSAVG: 240720 -23.9588 -19.7598 55.9985 46.6167 12.8161 -85.4209 79.6498 78.6411 123.19 GPRESSAVG: 240720 -18.0769 -31.5622 52.8449 50.932 13.2227 -79.1338 94.4232 70.9536 117.588 TIMING: 240720 CPU: 729.661, 0.00293746/step Wall: 729.661, 0.00293746/step, 0.211562 hours remaining, 206.703125 MB of memory in use. ENERGY: 240720 709.0908 2063.5419 1994.5335 119.6492 -206343.4722 17824.3652 117.1854 0.0000 34252.9531 -149262.1530 299.1396 -183515.1061 -149159.2255 297.9026 136.9969 170.8542 555622.8617 37.3491 37.5780 PRESSURE: 240760 -37.9682 -65.4814 -121.035 -63.3537 -9.25228 42.3268 -161.483 146.045 -45.4434 GPRESSURE: 240760 -2.53615 14.6119 -102.772 -26.2594 53.8649 203.747 -183.184 88.8733 -56.3805 PRESSAVG: 240760 49.9775 29.3335 -61.8728 43.376 -18.1934 -168.023 -78.6531 -37.5959 49.3401 GPRESSAVG: 240760 46.5386 38.8994 -53.5234 48.2401 -12.7405 -162.913 -93.4579 -41.7978 48.1491 TIMING: 240760 CPU: 729.778, 0.00291915/step Wall: 729.778, 0.00291915/step, 0.210211 hours remaining, 206.703125 MB of memory in use. ENERGY: 240760 757.0599 2047.8330 1994.1982 114.3242 -206805.6469 18026.3822 118.3756 0.0000 34454.8519 -149292.6218 300.9028 -183747.4737 -149189.4234 298.6196 -30.8879 -1.6839 555889.4083 27.0414 27.3157 PRESSURE: 240800 -80.2908 80.5006 214.03 96.0023 58.4006 -81.0056 113.79 -41.0258 -218.394 GPRESSURE: 240800 -50.9181 55.3768 206.864 46.4079 70.2501 -41.3301 92.4214 -71.9631 -161.57 PRESSAVG: 240800 -102.964 20.9416 97.0931 29.3146 111.368 -14.724 26.0876 73.3936 -66.0805 GPRESSAVG: 240800 -101.532 27.1766 86.759 21.1534 107.581 -19.3127 33.8876 77.7073 -64.9966 TIMING: 240800 CPU: 729.895, 0.00292465/step Wall: 729.895, 0.00292465/step, 0.210575 hours remaining, 206.703125 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: 240800 766.4027 2052.4888 1999.5963 106.1874 -206162.6278 17851.1135 118.6986 0.0000 33951.0929 -149317.0476 296.5033 -183268.1405 -149223.9975 298.1685 -80.0948 -47.4126 556844.2707 -19.2255 -19.6489 PRESSURE: 240840 124.701 -95.6297 -47.2329 -73.6143 294.458 -61.3544 -193.314 -85.8725 48.5 GPRESSURE: 240840 185.495 -133.827 -63.244 -50.2226 323.295 -121.779 -198.386 -14.663 60.7515 PRESSAVG: 240840 -85.2078 72.5735 32.8753 96.1146 116.482 -65.3848 -88.334 -54.0905 -23.0612 GPRESSAVG: 240840 -83.8753 75.7047 41.5004 94.4431 122.068 -62.6733 -91.9562 -46.9978 -29.2468 TIMING: 240840 CPU: 730.011, 0.00290607/step Wall: 730.011, 0.00290606/step, 0.209204 hours remaining, 206.703125 MB of memory in use. ENERGY: 240840 722.7159 2080.4021 1958.4791 102.1360 -206608.0625 18073.9809 123.6116 0.0000 34230.9983 -149315.7387 298.9478 -183546.7370 -149217.5572 298.1492 155.8862 189.8471 555510.1557 2.7377 2.9819 PRESSURE: 240880 145.499 -64.4913 75.3985 -75.5869 240.738 17.0303 -103.68 18.7284 55.3857 GPRESSURE: 240880 216.282 -131.505 16.7782 -56.628 246.155 10.3536 -15.1559 -1.49821 75.2607 PRESSAVG: 240880 139.427 -16.4084 87.138 -4.39148 -16.8591 -5.85674 -74.0842 -44.1889 -44.0285 GPRESSAVG: 240880 137.839 -26.3365 90.7533 -2.24042 -21.8555 -8.05046 -75.0654 -48.9827 -36.6018 TIMING: 240880 CPU: 730.129, 0.0029542/step Wall: 730.129, 0.0029542/step, 0.212637 hours remaining, 206.703125 MB of memory in use. ENERGY: 240880 707.3409 2099.9930 1972.5812 116.2013 -206372.8050 17835.9508 126.1731 0.0000 34206.1053 -149308.4593 298.7304 -183514.5646 -149206.9567 298.8195 147.2075 179.2327 554369.4497 26.1798 26.4606 PRESSURE: 240920 116.847 -37.163 -93.1702 -46.3082 -9.73804 -139.518 -243.547 -17.4389 51.4024 GPRESSURE: 240920 155.53 -50.1146 -142.254 -44.7373 14.7947 -54.7346 -281.503 -39.5202 85.9145 PRESSAVG: 240920 3.86478 6.90777 30.5646 -9.29194 53.3551 -108.299 -145.089 -49.2139 88.6145 GPRESSAVG: 240920 -0.752966 10.7585 29.2598 1.85888 51.3134 -106.824 -148.09 -51.6553 94.0783 TIMING: 240920 CPU: 730.247, 0.0029404/step Wall: 730.247, 0.0029404/step, 0.211611 hours remaining, 206.703125 MB of memory in use. ENERGY: 240920 730.7507 2078.6169 1970.5841 114.1490 -206579.5626 17999.4613 116.0601 0.0000 34172.0899 -149397.8506 298.4334 -183569.9405 -149296.1013 298.2765 52.8370 85.4132 554879.2258 48.6115 48.2129 PRESSURE: 240960 -15.4123 89.41 -58.1382 75.0861 -144.912 -104.103 -140.537 4.70944 -193.787 GPRESSURE: 240960 -51.9543 96.4978 -60.3638 32.4748 -74.5945 -201.336 -73.8415 0.722501 -124.925 PRESSAVG: 240960 66.4118 21.7751 -88.163 0.822846 60.6116 -139.262 -205.093 2.17133 -54.0849 GPRESSAVG: 240960 69.5023 16.8207 -95.8292 -9.04736 65.4488 -142.745 -197.249 8.51417 -61.8695 TIMING: 240960 CPU: 730.365, 0.00294069/step Wall: 730.365, 0.00294069/step, 0.211599 hours remaining, 206.703125 MB of memory in use. ENERGY: 240960 758.7628 2090.7098 1948.6027 107.5152 -206267.5611 17614.5586 107.6947 0.0000 34356.3914 -149283.3259 300.0429 -183639.7173 -149191.1876 298.4777 -118.0373 -83.8244 556421.0096 24.3128 24.3605 PRESSURE: 241000 206.566 -22.9907 -270.831 -27.1769 -69.8052 -202.972 -309.983 -60.8508 -59.8137 GPRESSURE: 241000 299.117 -25.0398 -284.506 -25.3285 -89.993 -162.073 -270.891 -164.112 -31.2646 PRESSAVG: 241000 36.2983 27.1999 -14.6363 28.1456 5.62485 -14.8993 -70.8333 99.8336 -141.089 GPRESSAVG: 241000 34.9308 29.2611 -16.3584 21.3836 6.87726 -7.44779 -73.5186 94.4842 -140.723 TIMING: 241000 CPU: 730.483, 0.00295515/step Wall: 730.483, 0.00295515/step, 0.212607 hours remaining, 206.703125 MB of memory in use. ENERGY: 241000 726.0078 2049.9715 1963.7488 108.7992 -206411.9492 17887.4295 114.9628 0.0000 34208.3981 -149352.6315 298.7504 -183561.0296 -149256.9004 299.7096 25.6490 59.2865 556409.5003 -33.0554 -32.9715 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 241000 WRITING VELOCITIES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 241000 WRITING COORDINATES TO RESTART FILE AT STEP 241000 FINISHED WRITING RESTART COORDINATES PRESSURE: 241040 93.86 45.4202 209.371 60.2442 -131.88 -121.932 132.139 -26.4824 127.127 GPRESSURE: 241040 148.229 31.8994 224.157 41.9187 -98.279 -92.3442 132.754 -116.185 143.094 PRESSAVG: 241040 45.5136 29.7243 31.4027 38.5049 35.7171 -257.988 -18.1602 -122.649 15.1613 GPRESSAVG: 241040 46.8006 26.1742 40.8655 54.2684 29.5528 -262.229 -20.2312 -122.595 19.3775 TIMING: 241040 CPU: 730.644, 0.00402974/step Wall: 730.644, 0.00402974/step, 0.289872 hours remaining, 206.703125 MB of memory in use. ENERGY: 241040 738.6887 2050.3079 1978.2280 106.7290 -206785.7607 18034.0737 105.4154 0.0000 34307.5551 -149464.7629 299.6164 -183772.3180 -149367.1216 298.1213 29.7024 64.3480 554782.9626 32.1306 31.9103 PRESSURE: 241080 -193.107 13.7663 186.154 74.7387 163.467 -105.38 73.8043 -9.89993 -446.785 GPRESSURE: 241080 -176.085 37.4239 159.317 41.0781 210.66 -60.42 92.9824 -61.1463 -411.565 PRESSAVG: 241080 13.7345 -30.0255 122.543 8.49338 83.9256 -158.478 28.0045 -75.1192 4.25572 GPRESSAVG: 241080 12.1682 -27.4768 122.986 5.43584 87.4904 -167.548 17.9296 -73.4999 2.55456 TIMING: 241080 CPU: 730.761, 0.00292274/step Wall: 730.761, 0.00292275/step, 0.21021 hours remaining, 206.703125 MB of memory in use. ENERGY: 241080 730.1905 2105.8795 1977.2399 108.3267 -206330.2345 17776.9752 107.1921 0.0000 34080.1302 -149444.3005 297.6303 -183524.4307 -149348.4020 299.1340 -158.8081 -125.6635 555936.3403 33.9719 34.0711 PRESSURE: 241120 290.423 -60.1562 259.291 -32.9081 -226.341 -27.0027 82.5405 0.381361 -138.564 GPRESSURE: 241120 303.466 -57.257 212.341 -81.2472 -189.465 -100.006 79.7691 -72.3539 -70.9074 PRESSAVG: 241120 54.9162 -26.1062 262.707 27.156 110.117 -66.5421 110.458 -9.30511 -123.115 GPRESSAVG: 241120 53.9763 -24.1501 255.684 20.4074 101.97 -68.3254 109.052 1.19235 -115.466 TIMING: 241120 CPU: 730.879, 0.00294463/step Wall: 730.879, 0.00294463/step, 0.211751 hours remaining, 206.703125 MB of memory in use. ENERGY: 241120 731.6103 2117.9526 1964.3163 127.7437 -206416.7651 17910.5483 110.8583 0.0000 34013.6993 -149440.0363 297.0501 -183453.7357 -149345.7067 297.9635 -24.8274 14.3644 555563.4888 13.9725 13.4934 PRESSURE: 241160 -145.525 154.031 -86.8872 113.584 -113.909 -20.2815 -203.474 66.475 -354.739 GPRESSURE: 241160 -73.0383 203.86 -38.9387 83.5066 -94.4355 -58.3706 -178.44 40.8102 -344.779 PRESSAVG: 241160 117.607 24.904 154.59 11.9295 -110.317 -61.6159 -10.4288 -18.8738 -147.469 GPRESSAVG: 241160 122.906 30.1571 168.296 12.8253 -108.011 -44.2084 -13.2285 -31.8536 -155.614 TIMING: 241160 CPU: 730.994, 0.00288743/step Wall: 730.994, 0.00288743/step, 0.207607 hours remaining, 206.703125 MB of memory in use. ENERGY: 241160 769.0699 2007.3994 1976.7599 112.4535 -206289.8397 17696.5504 122.5467 0.0000 34275.9364 -149329.1233 299.3403 -183605.0597 -149228.5296 299.3194 -204.7245 -170.7508 556257.4383 -46.7265 -46.9062 PRESSURE: 241200 9.1542 16.7277 40.4559 -51.9711 -64.3413 -52.4463 43.023 102.176 -56.0595 GPRESSURE: 241200 39.984 72.2877 2.69273 -73.3643 -48.9087 -21.9298 122.27 101.34 3.58122 PRESSAVG: 241200 12.5607 -57.5635 90.6701 -119.38 -6.13209 -24.0667 42.5376 102.284 -67.2269 GPRESSAVG: 241200 8.26356 -52.4797 83.4614 -124.403 0.432216 -29.3566 59.337 101.311 -71.1768 TIMING: 241200 CPU: 731.11, 0.00289558/step Wall: 731.11, 0.00289558/step, 0.20816 hours remaining, 206.703125 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: 241200 702.8591 2071.5331 1980.2948 109.4524 -206237.2523 17665.3754 120.3952 0.0000 34299.1746 -149288.1677 299.5432 -183587.3423 -149185.1424 298.5779 -37.0822 -1.7812 556313.9839 -20.2661 -20.8270 PRESSURE: 241240 103.803 15.6287 -53.7854 -46.8354 -9.18439 -44.9666 69.0042 44.9855 148.885 GPRESSURE: 241240 161.083 37.5892 -76.4087 19.5183 61.9903 18.4042 97.4157 40.2772 124.767 PRESSAVG: 241240 -25.541 71.0445 73.2371 3.43114 45.4275 -104.546 145.209 29.6625 -32.8423 GPRESSAVG: 241240 -22.4097 63.745 69.0853 10.3858 44.6515 -110.041 141.056 39.7661 -36.1184 TIMING: 241240 CPU: 731.227, 0.00291753/step Wall: 731.227, 0.00291753/step, 0.209705 hours remaining, 206.703125 MB of memory in use. ENERGY: 241240 729.3191 2076.9862 1982.8927 116.7738 -206418.1229 18038.2846 122.1226 0.0000 34083.8651 -149267.8788 297.6629 -183351.7439 -149165.3314 297.9040 81.1677 115.9467 556798.1310 -4.3186 -4.6255 PRESSURE: 241280 -95.5347 149.218 -171.225 105.132 -128.257 -84.2023 58.3113 -181.391 100.9 GPRESSURE: 241280 -47.3273 152.144 -178.495 103.636 -106.36 -38.5935 71.1049 -124.098 136.544 PRESSAVG: 241280 -28.4877 97.1058 -246.565 46.1881 13.1899 40.9411 -58.4416 23.3433 52.9841 GPRESSAVG: 241280 -29.2199 88.5582 -250.555 51.1564 3.77854 41.3674 -61.6672 14.7242 63.326 TIMING: 241280 CPU: 731.344, 0.00293125/step Wall: 731.344, 0.00293125/step, 0.210659 hours remaining, 206.703125 MB of memory in use. ENERGY: 241280 723.2634 2024.6392 1980.0508 126.0027 -206276.7881 17742.1765 105.0100 0.0000 34254.5602 -149321.0855 299.1536 -183575.6456 -149223.7288 298.0527 -40.9638 -5.7143 556652.3672 12.5621 12.6282 PRESSURE: 241320 -208.61 -26.6801 -105.678 -30.011 29.6034 204.854 113.13 46.3682 -212.434 GPRESSURE: 241320 -161.274 51.0835 -55.3082 -32.4855 -0.223529 197.691 128.558 45.8553 -125.111 PRESSAVG: 241320 -20.3986 -41.8751 -163.827 -67.0012 171.989 -4.1615 54.9834 -128.026 -14.3316 GPRESSAVG: 241320 -23.7905 -39.7399 -160.421 -66.1314 178.771 -5.13182 54.094 -121.959 -18.0842 TIMING: 241320 CPU: 731.461, 0.00292029/step Wall: 731.461, 0.00292029/step, 0.209839 hours remaining, 206.703125 MB of memory in use. ENERGY: 241320 718.1249 2131.1860 1973.4143 111.6461 -206259.7192 17711.5968 103.1988 0.0000 34237.2764 -149273.2759 299.0027 -183510.5523 -149172.7199 298.9434 -130.4802 -95.5361 557153.8872 45.7528 45.6320 PRESSURE: 241360 -47.5001 35.5732 -145.96 105.809 27.2779 27.9927 -54.2508 -159.355 -130.182 GPRESSURE: 241360 -30.7569 39.0595 -95.3023 128.428 74.6197 30.2869 -99.7893 -167.719 -80.6863 PRESSAVG: 241360 17.7216 104.286 -178.665 135.131 39.5762 105.755 -3.63225 -62.3354 -116.756 GPRESSAVG: 241360 20.3644 109.831 -172.963 125.07 38.2928 111.836 -5.15952 -67.5277 -117.351 TIMING: 241360 CPU: 731.577, 0.00291376/step Wall: 731.577, 0.00291376/step, 0.209338 hours remaining, 206.703125 MB of memory in use. ENERGY: 241360 765.0060 2131.4146 1953.6484 113.8624 -206450.3618 17848.7380 103.6545 0.0000 34239.5389 -149294.4989 299.0224 -183534.0378 -149205.1554 298.8213 -50.1347 -12.2745 556040.5779 -19.8192 -19.5645 PRESSURE: 241400 196.404 -94.5854 -222.181 -14.7762 136.535 49.3066 -263.05 -89.7736 194.085 GPRESSURE: 241400 212.025 -226.786 -153.445 80.9188 206.832 -32.5524 -305.152 -68.6025 232.742 PRESSAVG: 241400 40.4773 -71.4872 -29.0353 8.53493 142.884 30.4295 -15.1607 -134.017 -154.892 GPRESSAVG: 241400 42.0682 -66.833 -30.1228 12.1226 141.275 26.5231 -14.8539 -136.127 -154.877 TIMING: 241400 CPU: 731.694, 0.00291624/step Wall: 731.694, 0.00291624/step, 0.209484 hours remaining, 206.703125 MB of memory in use. ENERGY: 241400 728.1920 2078.8574 1962.4752 126.6917 -206688.5303 18087.6940 110.7266 0.0000 34352.0294 -149241.8640 300.0048 -183593.8934 -149140.7377 299.4474 175.6745 217.1994 555181.8916 9.4897 9.4888 PRESSURE: 241440 227.552 61.5522 -48.8224 114.308 153.014 186.52 -129.053 157.251 194.974 GPRESSURE: 241440 256.671 15.7055 -74.805 127.893 170.941 165.622 -26.3975 159.394 245.768 PRESSAVG: 241440 114.293 4.50256 -25.2379 72.4328 116.132 156.989 -72.1835 60.5395 -200.69 GPRESSAVG: 241440 112.888 -6.43414 -25.3624 70.8626 110.948 154.618 -62.1082 68.8365 -194.795 TIMING: 241440 CPU: 731.81, 0.00288936/step Wall: 731.81, 0.00288936/step, 0.20752 hours remaining, 206.703125 MB of memory in use. ENERGY: 241440 739.3866 2103.6513 1977.5859 115.5925 -206744.0862 18196.7031 118.2463 0.0000 34197.4543 -149295.4661 298.6549 -183492.9204 -149200.7092 299.7396 191.8465 224.4599 554731.4514 9.9114 9.6805 PRESSURE: 241480 71.0791 -58.3323 170.03 24.7498 236.579 46.545 21.5133 -37.9757 -68.8937 GPRESSURE: 241480 83.2504 -85.3867 73.009 -8.85191 254.392 2.61986 109.091 -33.812 7.70034 PRESSAVG: 241480 109.138 31.2923 73.3517 93.6838 35.1827 125.2 -52.75 79.7824 -44.7383 GPRESSAVG: 241480 105.283 33.7154 70.5298 89.9792 41.772 123.249 -54.8427 76.4242 -48.049 TIMING: 241480 CPU: 731.926, 0.00290907/step Wall: 731.926, 0.00290907/step, 0.208903 hours remaining, 206.703125 MB of memory in use. ENERGY: 241480 764.9588 2018.0044 1989.3078 109.9755 -206295.6185 17864.2237 120.7703 0.0000 34079.2836 -149349.0945 297.6229 -183428.3780 -149251.6654 297.8761 79.5880 115.1141 555570.2791 33.1943 33.0020 PRESSURE: 241520 73.7244 -124.501 118.923 -18.6042 -63.0631 272.267 -49.8205 234.358 163.67 GPRESSURE: 241520 144.38 -122.251 88.5743 -48.3998 -29.974 276.361 11.9109 234.299 161.655 PRESSAVG: 241520 0.921776 -61.6417 142.333 38.4945 -14.9467 140.337 -11.9141 76.6992 63.4046 GPRESSAVG: 241520 0.311413 -62.6765 148.539 39.9083 -12.7061 151.752 -17.8176 70.5293 61.5814 TIMING: 241520 CPU: 732.043, 0.00292408/step Wall: 732.043, 0.00292408/step, 0.209949 hours remaining, 206.703125 MB of memory in use. ENERGY: 241520 756.2290 2084.5001 1993.4492 107.5064 -206313.8156 17782.9645 120.1184 0.0000 34179.4789 -149289.5691 298.4979 -183469.0480 -149202.1391 297.8264 58.1104 92.0204 555573.0615 16.4599 16.3956 PRESSURE: 241560 6.31052 -78.4945 168.521 31.592 -158.406 445.767 120.988 416.898 300.63 GPRESSURE: 241560 -4.87596 -61.952 202.875 -4.17791 -45.9403 430.232 82.36 325.309 326.259 PRESSAVG: 241560 -6.96999 -67.536 144.86 40.175 -37.7736 198.249 26.6287 150 93.4325 GPRESSAVG: 241560 -3.58743 -66.1288 131.709 55.9067 -39.1613 195.114 36.6495 155.022 92.1456 TIMING: 241560 CPU: 732.159, 0.00290233/step Wall: 732.159, 0.00290233/step, 0.208355 hours remaining, 206.703125 MB of memory in use. ENERGY: 241560 723.0664 2113.3057 2008.9720 121.1123 -206433.5021 17901.1278 118.2009 0.0000 34283.7907 -149163.9262 299.4089 -183447.7169 -149072.2305 299.2890 49.5117 91.8141 556001.2995 16.2296 16.4656 PRESSURE: 241600 126.276 2.11163 33.0259 -23.1051 -10.1512 -47.781 66.6011 59.4611 48.7612 GPRESSURE: 241600 222.061 10.9068 39.8179 -37.9208 -25.0714 83.349 15.8304 5.41193 59.3983 PRESSAVG: 241600 -136.016 19.4151 -42.7637 70.1219 -35.8146 105.216 -38.2173 158.692 107.364 GPRESSAVG: 241600 -141.016 19.8441 -35.7817 63.6334 -33.0334 114.742 -44.8881 144.705 108.877 TIMING: 241600 CPU: 732.277, 0.00294032/step Wall: 732.277, 0.00294032/step, 0.21105 hours remaining, 206.703125 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: 241600 721.1520 2076.7507 1940.5673 128.8753 -206125.6578 17742.2289 105.9202 0.0000 34135.9884 -149274.1749 298.1181 -183410.1634 -149171.3967 298.9284 54.9620 85.4627 557443.0063 -21.4890 -21.7241 PRESSURE: 241640 -109.006 16.2601 94.0696 -60.7548 93.5361 -133.414 185.096 97.7524 23.633 GPRESSURE: 241640 -41.0465 -45.5961 67.8593 -0.343987 137.069 -140.144 185.808 34.5243 21.0621 PRESSAVG: 241640 97.0226 -27.3039 128.094 -82.8544 -26.6842 -33.415 192.527 131.802 -95.7513 GPRESSAVG: 241640 94.8459 -27.8642 128.921 -87.6142 -31.9486 -49.5141 195.71 145.393 -88.6207 TIMING: 241640 CPU: 732.394, 0.0029308/step Wall: 732.394, 0.00293079/step, 0.210333 hours remaining, 206.703125 MB of memory in use. ENERGY: 241640 730.0349 2077.4287 1982.7862 101.8946 -206314.1692 17874.7253 109.5916 0.0000 34134.1595 -149303.5484 298.1021 -183437.7079 -149198.8221 298.5104 2.7212 39.0282 557567.4460 -8.4710 -8.5745 PRESSURE: 241680 -102.878 38.4219 -82.0097 -3.04765 -6.12703 38.4079 -54.0496 256.472 -11.9871 GPRESSURE: 241680 -66.8687 33.9243 -59.6982 10.4193 26.6906 -64.4656 -56.5085 272.909 13.7126 PRESSAVG: 241680 -79.7359 46.0635 -64.0957 -23.8963 51.2179 -118.565 -4.9136 124.72 65.1314 GPRESSAVG: 241680 -71.6193 47.3947 -63.48 -31.028 51.6315 -114.601 -6.69949 119.272 56.6576 TIMING: 241680 CPU: 732.509, 0.00287484/step Wall: 732.509, 0.00287484/step, 0.206286 hours remaining, 206.703125 MB of memory in use. ENERGY: 241680 744.4304 2014.5342 1967.6937 112.5307 -205963.2436 17678.5656 111.8832 0.0000 34076.3483 -149257.2575 297.5972 -183333.6058 -149161.7286 298.2536 -40.3307 -8.8218 557449.2430 12.2045 12.2233 PRESSURE: 241720 164.495 -103.153 111.998 -71.6545 49.9028 137.389 146.379 196.003 321.003 GPRESSURE: 241720 214.761 -117.807 126.066 -39.3171 85.0188 164.765 97.3475 186.49 341 PRESSAVG: 241720 66.8642 36.6072 57.0929 37.4134 -36.7129 49.0703 87.6019 181.569 55.7696 GPRESSAVG: 241720 66.9258 43.1075 58.7771 37.6889 -40.2073 45.7955 82.312 182.189 58.7406 TIMING: 241720 CPU: 732.625, 0.00291228/step Wall: 732.625, 0.00291228/step, 0.20894 hours remaining, 206.703125 MB of memory in use. ENERGY: 241720 739.8055 2067.3809 1965.7365 118.1490 -206459.5458 18100.6570 115.4488 0.0000 34077.8120 -149274.5562 297.6100 -183352.3682 -149178.4576 298.3622 178.4672 213.5930 556974.3931 28.6403 28.4864 PRESSURE: 241760 -334.229 -38.5422 156.89 67.1425 112.85 -32.843 97.0597 -21.4248 -388.182 GPRESSURE: 241760 -310.714 -129.255 39.8484 -5.07702 99.287 7.62068 57.1505 20.9906 -298.942 PRESSAVG: 241760 -41.5424 -97.0194 31.9847 -28.9505 -19.2758 -6.37347 13.5756 19.6918 -8.61715 GPRESSAVG: 241760 -37.0048 -92.1331 31.5129 -29.2391 -17.0816 -2.39758 13.6127 23.7856 -14.9745 TIMING: 241760 CPU: 732.742, 0.00291911/step Wall: 732.742, 0.00291911/step, 0.209397 hours remaining, 206.703125 MB of memory in use. ENERGY: 241760 765.0994 2091.8626 1977.0988 117.3710 -206371.2185 17760.0105 120.5207 0.0000 34204.5680 -149334.6873 298.7170 -183539.2554 -149244.9103 299.1971 -203.1870 -170.1231 557885.7893 -23.1451 -23.0203 PRESSURE: 241800 -202.799 -125.98 64.6543 -12.2883 126.951 -37.0551 11.5223 -131.061 -192.939 GPRESSURE: 241800 -177.224 -113.9 116.41 -4.62566 129.157 16.1966 -36.2975 -56.6435 -131.736 PRESSAVG: 241800 -26.5808 -52.6346 56.8781 61.9668 42.2682 11.231 -5.58872 -31.5946 -46.35 GPRESSAVG: 241800 -30.5614 -64.0614 57.099 69.7547 40.5721 12.6476 -2.59466 -36.345 -40.6515 TIMING: 241800 CPU: 732.858, 0.00289246/step Wall: 732.858, 0.00289246/step, 0.207454 hours remaining, 206.703125 MB of memory in use. ENERGY: 241800 738.2986 2071.1992 1993.2713 123.3647 -206260.9958 17740.8718 125.7556 0.0000 34156.8469 -149311.3877 298.3002 -183468.2345 -149220.8373 299.2705 -89.5958 -59.9343 557708.4896 -10.2209 -10.2136 PRESSURE: 241840 -279.484 -1.59608 -1.56786 15.4635 -457.143 0.789692 25.8624 -68.5503 -343.902 GPRESSURE: 241840 -306.043 -78.7201 -30.7722 125.722 -384.495 108.6 -12.9819 -25.0122 -307.615 PRESSAVG: 241840 4.03537 -36.2953 62.2276 31.6886 64.5876 102.379 54.3714 13.8222 -34.4677 GPRESSAVG: 241840 1.86434 -35.9855 62.1095 26.527 70.4299 89.9194 57.7892 23.8802 -38.7869 TIMING: 241840 CPU: 732.975, 0.00293012/step Wall: 732.975, 0.00293012/step, 0.210122 hours remaining, 206.703125 MB of memory in use. ENERGY: 241840 741.1817 2098.4948 1958.7966 106.5489 -206125.2592 17488.3029 120.0557 0.0000 34192.1658 -149419.7127 298.6087 -183611.8785 -149316.8587 298.4672 -360.1763 -332.7177 558255.5002 11.3851 11.1691 PRESSURE: 241880 -323.955 22.8139 -108.63 3.00468 -59.9553 -89.391 -102.479 -197.052 22.548 GPRESSURE: 241880 -274.883 63.2087 -42.476 9.4706 -72.5856 -111.536 -111.04 -208.356 81.7451 PRESSAVG: 241880 13.3134 36.683 -115.395 27.073 -139.251 -28.8379 -92.2194 -115.082 107.625 GPRESSAVG: 241880 16.7138 30.444 -117.375 33.0993 -144.672 -22.5132 -89.2448 -119.47 109.57 TIMING: 241880 CPU: 733.092, 0.00292045/step Wall: 733.092, 0.00292045/step, 0.209396 hours remaining, 206.703125 MB of memory in use. ENERGY: 241880 743.5112 2038.6899 2000.2671 105.2718 -206406.0308 17872.5449 113.7460 0.0000 34187.5992 -149344.4008 298.5688 -183532.0000 -149252.0075 299.1878 -120.4542 -88.5744 556430.6036 -6.1042 -6.1294 PRESSURE: 241920 248.245 238.8 160.802 159.196 -108.398 231.758 140.237 163.77 430.876 GPRESSURE: 241920 283.57 248.676 175.559 145.166 -30.683 148.572 107.302 218.443 418.397 PRESSAVG: 241920 -34.9395 134.792 29.7539 81.3898 -54.213 -9.67379 26.3691 -102.682 201.614 GPRESSAVG: 241920 -41.7127 136.379 33.8407 81.3347 -50.4667 -10.7357 27.6834 -102.868 203.882 TIMING: 241920 CPU: 733.209, 0.00293322/step Wall: 733.209, 0.00293322/step, 0.210279 hours remaining, 206.703125 MB of memory in use. ENERGY: 241920 741.6039 2039.0025 1967.0376 112.7488 -206876.5548 18294.8102 113.9500 0.0000 34235.1551 -149372.2468 298.9841 -183607.4019 -149276.4877 299.4260 190.2409 223.7615 554855.9755 37.4873 37.2342 PRESSURE: 241960 14.8398 -41.5758 -47.7883 -64.6449 -126.976 -81.9312 18.9096 -75.47 191.461 GPRESSURE: 241960 43.5258 -8.66587 -52.8523 -42.5246 -99.2654 -94.5454 34.6926 -83.3201 236.417 PRESSAVG: 241960 54.2032 22.9487 0.31312 -40.8773 -188.234 57.2685 22.2966 33.9607 223.384 GPRESSAVG: 241960 51.8161 30.6022 -5.39513 -36.1866 -187.208 59.3582 17.6439 36.3146 223.703 TIMING: 241960 CPU: 733.327, 0.00295353/step Wall: 733.327, 0.00295352/step, 0.211702 hours remaining, 206.703125 MB of memory in use. ENERGY: 241960 723.8671 2105.0645 1986.4850 110.4248 -206379.0820 17805.9310 122.9216 0.0000 34156.9706 -149367.4174 298.3013 -183524.3879 -149278.5614 298.0608 26.4414 60.2259 556256.6273 29.7842 29.4369 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 242000 WRITING COORDINATES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 242000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 242000 -58.0977 -35.5749 -11.1634 42.7258 84.7465 -24.1952 -13.2005 62.5272 -80.1772 GPRESSURE: 242000 -18.8367 57.6413 -90.4647 135.632 129.633 -11.037 50.1172 1.24843 -69.8269 PRESSAVG: 242000 -4.49326 30.8499 -48.4951 59.6519 -51.1028 2.03993 -15.0763 47.6548 -38.9516 GPRESSAVG: 242000 -0.307414 26.5504 -45.9312 49.9403 -48.7335 -0.659833 -12.1858 44.1592 -45.08 TIMING: 242000 CPU: 733.462, 0.00337079/step Wall: 733.462, 0.00337079/step, 0.241573 hours remaining, 206.703125 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: 242000 746.8998 2102.5168 1987.4885 111.4577 -206597.9323 17882.9346 114.7230 0.0000 34234.6771 -149417.2348 298.9800 -183651.9119 -149318.4114 298.6033 -17.8428 13.6564 556628.5932 -31.5159 -31.3736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 242000 PRESSURE: 242040 357.739 -241.403 56.6051 -85.9458 -129.871 -73.7897 -31.7709 -4.44096 65.2035 GPRESSURE: 242040 369.807 -269.259 22.3003 -88.1281 -132.807 -141.438 -10.3298 29.6824 158.004 PRESSAVG: 242040 116.494 -182.145 60.2397 -61.0145 22.9367 -104.064 -6.00461 -23.8541 -117.001 GPRESSAVG: 242040 120.053 -177.233 70.3409 -61.8979 17.2947 -98.5176 -25.3646 -31.7446 -114.068 TIMING: 242040 CPU: 733.581, 0.0029789/step Wall: 733.581, 0.0029789/step, 0.213455 hours remaining, 206.703125 MB of memory in use. ENERGY: 242040 721.2703 2081.7742 1984.6917 111.5849 -206609.3849 18002.9513 118.2295 0.0000 34183.0621 -149405.8209 298.5292 -183588.8830 -149309.3539 299.0714 97.6904 131.6679 556277.6214 7.4765 7.7601 PRESSURE: 242080 195.891 -63.5627 99.7489 105.723 16.5172 -150.178 -5.99625 -109.166 310.553 GPRESSURE: 242080 179.769 -142.403 36.1354 205.502 78.6211 -158.045 11.1317 -27.9298 359.891 PRESSAVG: 242080 39.2216 -80.6229 109.84 103.114 -152.459 -46.8099 32.2061 16.6107 63.356 GPRESSAVG: 242080 37.0496 -88.1162 93.1993 103.039 -149.156 -56.693 55.7062 26.9663 61.5887 TIMING: 242080 CPU: 733.698, 0.00291272/step Wall: 733.698, 0.00291272/step, 0.20868 hours remaining, 206.703125 MB of memory in use. ENERGY: 242080 741.8628 2075.5507 1992.4839 108.8650 -206845.9823 18130.3537 125.2138 0.0000 34257.7392 -149413.9132 299.1814 -183671.6524 -149319.8956 298.2365 174.3206 206.0937 555380.7291 -16.6273 -16.8394 PRESSURE: 242120 111.626 -16.2094 336.042 36.4603 42.1497 -130.372 261.583 -134.698 498.253 GPRESSURE: 242120 151.736 -39.1352 365.259 33.5098 55.2489 -178.793 209.327 -96.8519 546.362 PRESSAVG: 242120 9.37369 0.318511 185.248 102.528 -69.1056 -65.4983 74.2136 -53.4492 144.699 GPRESSAVG: 242120 7.25698 1.61589 190.569 102.045 -73.5869 -59.9268 62.7887 -57.5773 151.07 TIMING: 242120 CPU: 733.814, 0.00290004/step Wall: 733.814, 0.00290004/step, 0.20774 hours remaining, 206.703125 MB of memory in use. ENERGY: 242120 750.0891 2034.3299 1987.6349 122.4693 -206775.1039 18111.6274 117.2418 0.0000 34198.6272 -149453.0844 298.6651 -183651.7116 -149353.0447 298.5759 217.3429 251.1156 555667.1701 28.3222 28.2467 PRESSURE: 242160 -154.518 193.812 -188.216 200.9 -303.016 -159.194 -136.332 -108.008 64.6835 GPRESSURE: 242160 -186.055 106.925 -132.278 272.796 -259.851 -166.182 -109.231 -168.674 151.653 PRESSAVG: 242160 -74.2341 59.556 63.2193 87.3253 -68.0844 -46.7619 65.1963 -30.7751 227.332 GPRESSAVG: 242160 -76.1097 66.9644 65.9277 91.3207 -69.0838 -48.6926 70.0775 -35.5839 231.161 TIMING: 242160 CPU: 733.931, 0.0029321/step Wall: 733.931, 0.00293211/step, 0.210004 hours remaining, 206.703125 MB of memory in use. ENERGY: 242160 749.1693 2028.0637 1986.9351 117.2615 -206438.6012 17837.1776 112.3032 0.0000 34070.5529 -149537.1378 297.5466 -183607.6907 -149441.7262 297.6202 -130.9504 -98.0841 556914.7037 28.3379 28.6558 PRESSURE: 242200 -199.595 -89.8143 28.0125 -73.2992 -213.762 -165.202 115.389 -71.8355 -141.284 GPRESSURE: 242200 -204.387 -62.1951 48.5698 -28.9824 -146.918 -185.367 83.1027 -144.111 -96.9872 PRESSAVG: 242200 -10.6159 101.71 -0.144933 112.743 -10.3321 -125.611 77.1916 -61.0375 -6.52394 GPRESSAVG: 242200 -9.67197 106.597 -2.25635 110.191 -0.951698 -124.273 79.7486 -49.7897 -16.2811 TIMING: 242200 CPU: 734.046, 0.00287324/step Wall: 734.046, 0.00287324/step, 0.205756 hours remaining, 206.703125 MB of memory in use. ENERGY: 242200 733.2979 2041.3008 1994.3823 117.8756 -206496.3450 17718.8122 114.4084 0.0000 34255.6622 -149520.6055 299.1632 -183776.2677 -149418.0418 298.9391 -184.8804 -149.4309 556844.4744 -9.1573 -8.9682 PRESSURE: 242240 -157.306 -29.1396 155.862 -76.5363 10.8537 -207.143 131.234 -148.94 234.69 GPRESSURE: 242240 -133.609 -42.131 187.745 -32.0127 45.4869 -217.459 116.435 -112.521 270.649 PRESSAVG: 242240 44.5508 1.95984 60.5594 -16.0413 -117.394 -106.809 95.7052 -34.0085 92.9227 GPRESSAVG: 242240 46.8585 -2.57626 61.0298 -24.1675 -124.092 -119.524 95.6888 -34.5668 96.2721 TIMING: 242240 CPU: 734.162, 0.00289906/step Wall: 734.162, 0.00289905/step, 0.207572 hours remaining, 206.945312 MB of memory in use. ENERGY: 242240 734.0701 2128.1329 1993.3767 108.7470 -206902.8689 18007.3087 115.0745 0.0000 34217.7000 -149598.4591 298.8317 -183816.1591 -149509.9073 299.3424 29.4127 60.8423 556012.9959 6.6931 6.3460 PRESSURE: 242280 -123.631 -22.7738 259.658 -97.0823 -160.019 111.789 182.668 136.027 -35.5615 GPRESSURE: 242280 -167.599 -17.6909 294.312 -16.6601 -55.9747 85.1039 176.011 170.184 -6.3756 PRESSAVG: 242280 -118.083 -21.3401 183.884 -86.9854 35.7215 -125.322 121.873 -72.1783 149.914 GPRESSAVG: 242280 -115.643 -22.7336 179.932 -82.6476 36.856 -111.824 125.091 -79.2225 145.603 TIMING: 242280 CPU: 734.276, 0.00286088/step Wall: 734.276, 0.00286088/step, 0.204807 hours remaining, 206.945312 MB of memory in use. ENERGY: 242280 736.3162 2054.2098 1989.7911 111.4761 -206600.1550 17809.1198 125.1028 0.0000 34133.5360 -149640.6032 298.0967 -183774.1392 -149548.5489 299.4061 -106.4038 -76.6497 556552.2699 22.5176 22.2718 PRESSURE: 242320 -139.685 27.8212 -74.6983 -77.6758 -321.827 183.707 -123.404 114.306 -28.2783 GPRESSURE: 242320 -135.84 65.6463 2.43952 -118.259 -294.139 108.811 -88.7786 101.781 33.8141 PRESSAVG: 242320 -45.2333 64.4897 135.065 -24.5121 -37.022 130.718 80.1081 99.6556 -30.9469 GPRESSAVG: 242320 -50.3419 59.1637 153.898 -23.4681 -34.5486 125.409 65.5061 106.193 -29.9729 TIMING: 242320 CPU: 734.393, 0.00292618/step Wall: 734.393, 0.00292618/step, 0.20945 hours remaining, 206.945312 MB of memory in use. ENERGY: 242320 724.5096 2087.1627 1981.8297 105.2896 -206411.2846 17627.8145 111.9440 0.0000 34176.8205 -149595.9140 298.4747 -183772.7346 -149498.7349 298.2413 -163.2634 -132.0550 557075.9640 -37.7341 -38.2878 PRESSURE: 242360 -192.357 151.486 138.964 53.4745 -112.815 108.109 11.0009 33.7385 76.9411 GPRESSURE: 242360 -150.435 134.314 187.815 65.2738 -62.4041 106.732 -51.7671 35.8626 78.1345 PRESSAVG: 242360 -5.23808 119.932 103.818 14.16 -191.384 150.53 18.4237 56.4496 55.2367 GPRESSAVG: 242360 -10.1207 121.142 91.3304 24.614 -190.559 147.657 20.328 51.9865 58.3088 TIMING: 242360 CPU: 734.51, 0.00292638/step Wall: 734.51, 0.00292637/step, 0.209431 hours remaining, 206.945312 MB of memory in use. ENERGY: 242360 710.9259 2142.1022 1973.0882 109.6232 -206539.9541 17856.5285 107.4373 0.0000 34040.3810 -149599.8677 297.2831 -183640.2487 -149509.2459 298.1329 -76.0771 -44.9015 557088.2788 -47.1285 -47.4571 PRESSURE: 242400 -106.517 115.173 92.5455 27.1354 -94.0275 139.357 -13.0992 168.222 -24.4619 GPRESSURE: 242400 -36.7841 116.362 37.5978 64.6124 -72.1575 128.571 71.3352 135.647 -19.3726 PRESSAVG: 242400 -98.8644 16.6573 114.142 -83.8338 36.6568 223.028 -9.79955 199.686 130.697 GPRESSAVG: 242400 -94.4593 19.8813 111.767 -93.7626 30.1159 225.308 -11.5249 208.077 133.702 TIMING: 242400 CPU: 734.626, 0.00289624/step Wall: 734.626, 0.00289624/step, 0.207242 hours remaining, 206.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 242400 677.3766 2088.3858 1995.0700 122.4622 -206350.0783 17922.2784 108.1310 0.0000 34032.1521 -149404.2221 297.2112 -183436.3741 -149313.3447 297.9168 -75.0022 -42.7714 557919.4506 22.8298 23.1196 PRESSURE: 242440 -165.695 9.5478 10.5787 -34.6907 -121.773 24.5182 -71.1144 83.104 26.7308 GPRESSURE: 242440 -160.061 43.8146 -63.4872 77.3639 -56.7451 78.5343 -15.3423 88.4227 61.6263 PRESSAVG: 242440 105.357 136.821 144.717 78.3493 -119.408 82.6394 53.1503 129.595 79.7475 GPRESSAVG: 242440 105.174 131.031 141.129 87.9625 -114.479 82.9023 59.2745 125.407 75.9071 TIMING: 242440 CPU: 734.742, 0.00288469/step Wall: 734.742, 0.00288469/step, 0.206384 hours remaining, 206.945312 MB of memory in use. ENERGY: 242440 720.2062 2124.0004 1984.8242 109.5904 -206434.5056 17789.8783 108.6361 0.0000 34181.1981 -149416.1718 298.5129 -183597.3699 -149323.5435 298.3510 -86.9124 -51.7265 556873.4781 21.8990 22.2008 PRESSURE: 242480 48.9634 123.932 109.115 133.041 58.102 -166.971 46.4716 -71.5354 21.5892 GPRESSURE: 242480 77.4952 78.4169 151.425 31.3639 160.495 -170.018 -22.5812 -18.7668 -5.61441 PRESSAVG: 242480 -171.167 93.5868 62.3983 70.3977 94.0059 -72.3094 -7.28548 -0.102164 166.377 GPRESSAVG: 242480 -167.812 98.0309 68.6517 64.7753 94.1908 -66.9616 -14.8167 -3.21424 164.191 TIMING: 242480 CPU: 734.858, 0.00290752/step Wall: 734.858, 0.00290752/step, 0.207985 hours remaining, 206.945312 MB of memory in use. ENERGY: 242480 725.2549 2093.6986 1959.9851 114.7393 -206561.1085 17927.3789 116.1122 0.0000 34179.9089 -149444.0305 298.5016 -183623.9394 -149351.2072 299.1863 42.8849 77.4585 556213.9977 29.7385 30.1898 PRESSURE: 242520 119.98 -35.4918 20.8859 32.3011 -22.0093 -173.945 68.384 6.87547 167.912 GPRESSURE: 242520 148.56 9.28651 -3.37873 54.8403 -3.19585 -137.627 133.763 11.4168 219.438 PRESSAVG: 242520 52.8528 -77.12 105.282 -32.5845 7.26888 -101.08 96.4433 54.8831 -22.2158 GPRESSAVG: 242520 55.7727 -73.4215 99.0912 -41.4618 4.08412 -89.6458 108.496 46.0984 -21.273 TIMING: 242520 CPU: 734.973, 0.0028861/step Wall: 734.973, 0.0028861/step, 0.20642 hours remaining, 206.945312 MB of memory in use. ENERGY: 242520 720.2274 2081.9720 1989.0577 104.6916 -206500.2348 17983.8643 115.7075 0.0000 34199.6630 -149305.0511 298.6742 -183504.7141 -149208.9738 298.5010 88.6275 121.6007 555391.5342 12.6353 12.8613 PRESSURE: 242560 123.939 192.862 4.07331 224.535 66.8061 -70.1776 15.3756 49.8895 -163.798 GPRESSURE: 242560 242.56 234.909 46.9896 204.417 33.3323 -129.778 -47.6148 15.5365 -142.005 PRESSAVG: 242560 143.771 115.938 -26.9833 174.409 -39.4984 -256.201 1.59078 -92.16 -2.82348 GPRESSAVG: 242560 143.757 118.28 -28.7676 174.403 -39.43 -264.862 -10.522 -91.3879 -3.86912 TIMING: 242560 CPU: 735.09, 0.00292369/step Wall: 735.09, 0.00292369/step, 0.209076 hours remaining, 206.945312 MB of memory in use. ENERGY: 242560 754.3190 2058.0461 1984.3716 105.4673 -206459.7235 18035.0047 109.2557 0.0000 34130.1260 -149283.1331 298.0669 -183413.2591 -149190.8778 299.3601 8.9825 44.6291 555001.8317 33.8163 33.4860 PRESSURE: 242600 -74.9015 208.264 -156.437 175.023 -139.47 -371.19 -183.956 -273.316 -293.953 GPRESSURE: 242600 -103.631 149.557 -204.86 226.677 -39.8356 -293.794 -71.5057 -226.529 -248.265 PRESSAVG: 242600 134.246 76.8251 -7.00228 83.8991 -26.5868 -111.274 -25.8553 -14.4557 -184.771 GPRESSAVG: 242600 135.885 73.0983 -0.4077 86.4939 -24.221 -124.195 -14.3875 -3.0619 -188.338 TIMING: 242600 CPU: 735.206, 0.00290044/step Wall: 735.206, 0.00290044/step, 0.207381 hours remaining, 206.945312 MB of memory in use. ENERGY: 242600 745.7197 2087.9958 1949.0426 114.9487 -206447.0732 17847.9432 109.6294 0.0000 34422.4143 -149169.3796 300.6195 -183591.7938 -149077.5870 299.2646 -169.4415 -130.5773 555481.7866 -25.7037 -25.5581 PRESSURE: 242640 -99.5563 147.807 77.1801 79.1983 -147.053 -45.5782 -2.19516 -64.7844 -225.151 GPRESSURE: 242640 -11.0793 71.3871 19.3271 69.7126 -112.038 -65.8118 -31.4477 -66.2597 -256.766 PRESSAVG: 242640 52.006 96.6121 -21.9609 35.2697 94.8381 -190.214 -70.6933 -145.297 -144.889 GPRESSAVG: 242640 51.0215 92.9899 -22.9846 38.9352 93.612 -179.205 -74.5812 -155.774 -144.393 TIMING: 242640 CPU: 735.323, 0.00291651/step Wall: 735.323, 0.00291651/step, 0.208498 hours remaining, 206.945312 MB of memory in use. ENERGY: 242640 765.7183 2031.4384 1967.2547 116.5712 -206337.7959 17766.9575 119.3528 0.0000 34382.6805 -149187.8226 300.2725 -183570.5031 -149093.4558 299.9234 -157.2536 -126.6280 555772.7553 0.6518 0.0803 PRESSURE: 242680 -128.825 16.7075 -13.7914 -65.0544 -278.304 -94.5653 -26.3277 -197.873 -81.1003 GPRESSURE: 242680 -94.8317 45.7053 7.49887 -63.1318 -266.167 -73.6904 30.4997 -184.228 -17.4207 PRESSAVG: 242680 124.776 94.3455 40.6875 8.94749 -125.09 -55.7577 -36.4971 -122.267 -33.1722 GPRESSAVG: 242680 114.832 103.858 34.0258 4.43376 -126.148 -58.0712 -38.5149 -125.099 -21.3144 TIMING: 242680 CPU: 735.439, 0.00291023/step Wall: 735.439, 0.00291023/step, 0.208017 hours remaining, 206.945312 MB of memory in use. ENERGY: 242680 699.5218 2040.4452 1957.6028 115.2819 -205855.0848 17560.5568 121.0647 0.0000 34121.6882 -149238.9233 297.9932 -183360.6116 -149137.9763 299.2377 -162.7430 -126.1397 556778.4505 -11.1620 -10.8769 PRESSURE: 242720 -72.7955 -3.55299 170.133 -31.229 -87.1121 -5.89067 289.269 -152.455 -364.13 GPRESSURE: 242720 -69.5816 23.5334 137.514 36.2812 -27.8991 3.38248 264.45 -73.6107 -321.71 PRESSAVG: 242720 -14.9226 50.6057 -6.46569 7.30728 3.32126 -72.5231 68.4501 -207.274 -9.13515 GPRESSAVG: 242720 -9.23787 34.1754 0.537147 11.7911 1.99317 -83.0799 64.9972 -194.981 -13.607 TIMING: 242720 CPU: 735.557, 0.00293102/step Wall: 735.557, 0.00293102/step, 0.20947 hours remaining, 206.945312 MB of memory in use. ENERGY: 242720 727.1621 2079.1721 1990.5501 119.1256 -205969.0800 17537.8000 116.4506 0.0000 34212.4642 -149186.3553 298.7860 -183398.8195 -149093.3404 298.5515 -174.6791 -139.7303 556384.4412 -6.9121 -6.9506 PRESSURE: 242760 -120.149 106.714 34.6298 88.5959 -126.22 100.499 157.929 63.6924 -64.351 GPRESSURE: 242760 -101.619 44.6443 68.5505 61.1227 -61.7538 84.3397 131.458 150.303 -35.8865 PRESSAVG: 242760 -46.4248 27.6241 36.0396 -3.62104 -19.0086 96.079 153.56 -6.37098 -53.478 GPRESSAVG: 242760 -47.3734 27.9062 34.9865 0.111463 -16.8756 106.253 150.727 -12.3017 -54.1454 TIMING: 242760 CPU: 735.674, 0.00292156/step Wall: 735.674, 0.00292156/step, 0.208762 hours remaining, 206.945312 MB of memory in use. ENERGY: 242760 738.5904 2051.7392 1992.5744 118.2037 -206266.4158 17680.8715 114.4088 0.0000 34436.0610 -149133.9668 300.7387 -183570.0278 -149042.0214 299.6731 -103.5734 -66.4196 556342.1130 -39.6372 -39.4648 PRESSURE: 242800 48.6149 -107.911 -181.48 -63.2325 -298.236 -1.41001 -39.4751 82.555 84.2308 GPRESSURE: 242800 84.675 -197.799 -193.261 15.5107 -259.585 25.4879 0.692969 141.121 109.449 PRESSAVG: 242800 -3.3035 -34.7409 -110.725 -17.0196 13.6736 -27.2519 18.6745 26.9612 72.484 GPRESSAVG: 242800 1.58011 -33.5563 -106.87 -27.0775 12.6474 -36.5032 26.3829 29.7251 69.3446 TIMING: 242800 CPU: 735.79, 0.00291419/step Wall: 735.79, 0.00291419/step, 0.208203 hours remaining, 206.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 242800 708.0638 2005.9192 1981.4486 112.4369 -205964.4618 17761.2197 118.7269 0.0000 34177.3583 -149099.2883 298.4794 -183276.6466 -149005.4189 299.0202 -55.1301 -21.8201 557557.9344 27.6180 27.8574 PRESSURE: 242840 -129.304 49.2499 -87.6323 121.239 50.8979 -169.159 89.8303 -49.9958 -433.976 GPRESSURE: 242840 -84.7629 62.438 -117.439 107.525 53.2822 -144.293 32.8878 1.93929 -371.257 PRESSAVG: 242840 69.7317 -62.0147 -137.498 3.86026 -97.5516 -108.548 23.3268 -7.83215 -92.2373 GPRESSAVG: 242840 72.1784 -50.5987 -144.279 13.1898 -101.232 -92.9858 27.3839 -10.426 -91.489 TIMING: 242840 CPU: 735.908, 0.00293511/step Wall: 735.908, 0.00293511/step, 0.209665 hours remaining, 206.945312 MB of memory in use. ENERGY: 242840 766.1568 2059.1588 1963.9077 102.9693 -205835.5808 17564.1075 116.7788 0.0000 34201.3784 -149061.1236 298.6891 -183262.5020 -148970.5136 298.4833 -170.7939 -134.2458 557598.7384 -40.0191 -40.1808 PRESSURE: 242880 -117.422 -203.831 -150.651 -179.489 58.7787 -159.938 -13.186 -126.585 -65.9712 GPRESSURE: 242880 -119.507 -190.815 -159.075 -253.211 152.653 -149.823 -64.0397 -117.987 -71.7464 PRESSAVG: 242880 13.6284 -44.3577 -66.8565 14.6352 57.5746 -102.435 94.6186 -23.9019 -84.6993 GPRESSAVG: 242880 11.1454 -36.8446 -63.8266 10.0358 62.4763 -107.3 93.3498 -16.6942 -88.4254 TIMING: 242880 CPU: 736.026, 0.00295436/step Wall: 736.026, 0.00295436/step, 0.211007 hours remaining, 206.945312 MB of memory in use. ENERGY: 242880 754.5386 2013.7117 1975.5763 125.3946 -206247.5095 17841.1830 116.1742 0.0000 34260.0010 -149160.9299 299.2011 -183420.9310 -149066.2404 298.9363 -41.5381 -12.8667 557604.6734 -4.4987 -4.9346 PRESSURE: 242920 182.021 39.7864 85.7548 -36.832 80.8619 -1.53578 120.615 -166.231 -283.732 GPRESSURE: 242920 190.838 85.3249 49.7382 -77.9332 87.3067 0.411514 130.368 -141.688 -216.499 PRESSAVG: 242920 -21.5278 -12.5719 -78.4451 -36.7028 47.6453 -105.547 18.0784 -173.97 -57.8333 GPRESSAVG: 242920 -20.5501 -27.2272 -86.7291 -32.1021 48.914 -103.641 25.6625 -181.531 -58.375 TIMING: 242920 CPU: 736.142, 0.00291364/step Wall: 736.142, 0.00291364/step, 0.208066 hours remaining, 206.945312 MB of memory in use. ENERGY: 242920 714.0454 2078.0523 1982.2896 113.6925 -206239.8634 17763.3991 112.3787 0.0000 34313.2383 -149162.7675 299.6660 -183476.0058 -149064.4342 299.7403 -6.9495 20.5484 557702.0726 -10.5719 -10.0037 PRESSURE: 242960 -53.945 -37.265 99.448 -175.814 35.7043 31.7653 78.3022 -140.467 -133.856 GPRESSURE: 242960 -6.63054 -82.6112 89.3796 -152.603 48.4926 47.9093 20.3641 -232.986 -97.2123 PRESSAVG: 242960 20.9675 -12.9151 68.3489 -133.141 78.5075 57.3828 70.8135 -124.661 -127.066 GPRESSAVG: 242960 16.5483 -0.52983 82.8347 -133.898 75.692 61.523 56.9729 -123.691 -120.154 TIMING: 242960 CPU: 736.26, 0.0029412/step Wall: 736.26, 0.0029412/step, 0.210002 hours remaining, 206.945312 MB of memory in use. ENERGY: 242960 717.9116 2098.4296 1964.8072 103.7589 -206174.8975 17868.1557 121.3491 0.0000 34100.4066 -149200.0789 297.8073 -183300.4855 -149104.4374 298.0576 -50.6989 -18.4501 558112.5997 -9.1971 -9.3045 PRESSURE: 243000 -10.4969 -7.40759 217.93 -85.7633 -8.51373 -34.2736 166.548 -123.591 178.973 GPRESSURE: 243000 46.2292 -7.10442 155.175 -76.338 -4.52827 -67.853 216.205 -129.579 222.649 PRESSAVG: 243000 28.2275 -36.236 68.936 -145.802 62.9145 28.6505 30.2089 -119.206 -161.092 GPRESSAVG: 243000 34.9103 -43.956 65.0688 -142.919 60.8754 21.4978 31.781 -122.718 -164.203 TIMING: 243000 CPU: 736.377, 0.00294001/step Wall: 736.377, 0.00294001/step, 0.209884 hours remaining, 206.945312 MB of memory in use. ENERGY: 243000 728.2872 2082.5229 1969.4786 109.0338 -206171.4423 17898.4103 124.9405 0.0000 34094.7020 -149164.0670 297.7575 -183258.7690 -149073.9501 298.6263 53.3208 88.1166 557285.8298 -23.3165 -22.8057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 243000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 243000 WRITING COORDINATES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 243000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 243040 -88.9528 -46.9336 29.1074 -71.4631 -89.1164 -5.43203 -6.88875 130.802 231.397 GPRESSURE: 243040 -60.7274 -79.41 70.9679 -25.0448 -54.6324 87.8023 -27.3035 59.7837 258.313 PRESSAVG: 243040 -98.2651 -20.6203 89.6175 -79.4046 88.2413 17.4078 41.0251 50.465 -48.2732 GPRESSAVG: 243040 -103.883 -22.4617 98.2503 -80.2494 92.6313 23.0053 43.3654 56.5675 -47.586 TIMING: 243040 CPU: 736.538, 0.00402543/step Wall: 736.538, 0.00402543/step, 0.287326 hours remaining, 206.945312 MB of memory in use. ENERGY: 243040 704.0077 2025.0019 1953.1739 120.0656 -206195.4018 17713.0941 120.9813 0.0000 34412.0458 -149147.0313 300.5290 -183559.0772 -149050.2033 299.2615 17.7758 47.6511 557477.1146 -19.4323 -19.6127 PRESSURE: 243080 261.335 -228.484 164.056 -173.653 146.011 -90.6813 96.1393 69.0612 168.637 GPRESSURE: 243080 285.562 -221.318 126.893 -165.099 136.112 -7.37097 134.078 48.5493 247.154 PRESSAVG: 243080 46.773 -80.6735 55.71 -54.3836 -136.983 -39.934 3.13597 117.389 93.7425 GPRESSAVG: 243080 49.5612 -81.4315 48.4656 -47.619 -139.121 -46.6221 7.39682 121.127 94.2523 TIMING: 243080 CPU: 736.655, 0.00290968/step Wall: 736.655, 0.00290968/step, 0.207654 hours remaining, 206.945312 MB of memory in use. ENERGY: 243080 746.1622 2012.4093 1968.5645 108.6335 -206549.3473 18239.8218 119.2076 0.0000 34148.8777 -149205.6708 298.2306 -183354.5484 -149111.0487 299.1191 191.9946 222.9429 556961.0921 1.1776 1.5643 PRESSURE: 243120 -74.3287 8.8373 159.251 29.3006 197.318 101.94 88.3666 164.927 158.222 GPRESSURE: 243120 51.1438 -36.0834 122.114 123.24 162.92 168.587 142.583 160.476 158.367 PRESSAVG: 243120 -45.3744 -19.6255 117.114 28.0597 -48.7868 -8.2245 47.3332 118.553 50.5089 GPRESSAVG: 243120 -49.3557 -16.3324 116.577 19.5267 -47.8629 1.45709 37.3177 106.955 54.177 TIMING: 243120 CPU: 736.77, 0.00288319/step Wall: 736.77, 0.00288319/step, 0.205732 hours remaining, 206.945312 MB of memory in use. ENERGY: 243120 740.0151 2020.6689 1958.2124 116.5493 -206279.5455 18017.8917 117.9466 0.0000 34070.8836 -149237.3779 297.5495 -183308.2616 -149147.0575 298.0364 93.7372 124.1433 556815.8949 -14.5508 -14.3472 PRESSURE: 243160 173.987 -52.2352 33.7316 -92.0932 87.1919 140.445 31.1507 66.4737 198.946 GPRESSURE: 243160 232.567 -118.905 10.1675 -33.3286 155.136 175.433 -10.5326 69.6196 169.245 PRESSAVG: 243160 -96.0747 -141.391 52.1002 -149.011 5.90751 79.7382 16.3189 70.2263 61.6528 GPRESSAVG: 243160 -91.1887 -147.038 52.9558 -142.405 3.80031 70.7994 22.0047 77.5267 57.9751 TIMING: 243160 CPU: 736.887, 0.00292271/step Wall: 736.887, 0.00292271/step, 0.208519 hours remaining, 206.945312 MB of memory in use. ENERGY: 243160 722.3437 2044.1956 1975.7741 122.5545 -206468.8013 18053.2001 116.1688 0.0000 34216.2368 -149218.3275 298.8189 -183434.5644 -149125.4992 299.0397 153.3750 185.6497 556592.0218 -9.5048 -9.8044 PRESSURE: 243200 137.897 -94.0978 -38.2497 -115.937 144.182 81.5388 -36.6727 -54.0055 190.671 GPRESSURE: 243200 216.249 -65.3454 48.7529 -149.025 102.864 95.7918 -104.76 -86.3937 236.418 PRESSAVG: 243200 97.7524 -83.8889 -38.3539 -122.292 -43.5634 60.6868 -19.9341 -57.6082 23.0718 GPRESSAVG: 243200 98.2901 -69.8896 -30.1051 -131.056 -46.4337 52.4506 -30.5961 -49.4529 25.6493 TIMING: 243200 CPU: 737.004, 0.00292169/step Wall: 737.004, 0.0029217/step, 0.208414 hours remaining, 206.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 243200 706.5415 2049.7462 1957.7943 115.9926 -206798.1036 18189.7812 115.3303 0.0000 34540.0439 -149122.8735 301.6468 -183662.9175 -149024.9507 299.4531 157.5832 185.1770 556418.0859 25.7536 25.8352 PRESSURE: 243240 43.2258 4.62212 -191.846 6.67416 223.67 116.197 -189.104 -32.6283 -114.917 GPRESSURE: 243240 30.9756 31.1556 -204.331 -70.3854 268.005 155.937 -167.24 1.43622 -41.9863 PRESSAVG: 243240 1.91951 -132.507 -85.2232 -136.378 -52.8178 104.126 -81.4831 -50.1951 -50.6141 GPRESSAVG: 243240 -0.0472395 -132.3 -96.5876 -129.023 -44.9553 114.934 -71.2992 -62.4828 -55.9811 TIMING: 243240 CPU: 737.122, 0.00294377/step Wall: 737.122, 0.00294376/step, 0.209956 hours remaining, 206.945312 MB of memory in use. ENERGY: 243240 714.8220 2004.3330 1979.0909 118.6145 -206091.9640 17896.8448 118.8450 0.0000 34148.2214 -149111.1924 298.2249 -183259.4138 -149007.5089 298.2785 50.6596 85.6646 556973.9602 -33.8375 -33.6612 PRESSURE: 243280 -43.1069 -115.569 56.4497 -129.411 42.1672 47.5535 -13.7567 37.1965 -175.124 GPRESSURE: 243280 -26.8718 -37.9612 77.9155 -139.431 0.536992 51.5419 -47.8053 120.121 -58.6709 PRESSAVG: 243280 -24.1359 -60.0237 -103.828 -64.8998 118.203 77.2103 -148.787 14.8456 -95.4646 GPRESSAVG: 243280 -32.2271 -70.7841 -102.666 -57.0788 115.665 75.2718 -148.752 18.1908 -85.4018 TIMING: 243280 CPU: 737.239, 0.00292262/step Wall: 737.239, 0.00292262/step, 0.208415 hours remaining, 206.945312 MB of memory in use. ENERGY: 243280 737.4284 2038.0319 1965.5526 123.4041 -206540.5255 17893.2855 127.0563 0.0000 34553.0480 -149102.7188 301.7604 -183655.7668 -149003.8978 298.9084 -58.6878 -28.3352 557438.9880 -0.4658 -0.6546 PRESSURE: 243320 -100.599 70.0418 70.0923 17.9582 -28.7909 -98.8856 23.1751 -111.393 -84.662 GPRESSURE: 243320 -44.5023 117.824 93.1818 111.338 53.0715 -90.0734 -54.5508 -129.694 -125.013 PRESSAVG: 243320 -41.1678 64.423 135.698 30.3223 146.404 -15.8143 86.4836 -42.8564 -127.495 GPRESSAVG: 243320 -31.5759 73.128 133.326 13.1408 142.013 -14.6616 84.1182 -48.3121 -131.252 TIMING: 243320 CPU: 737.357, 0.00295495/step Wall: 737.357, 0.00295495/step, 0.210688 hours remaining, 206.945312 MB of memory in use. ENERGY: 243320 749.9737 2071.1797 1978.6693 109.3293 -206401.4497 17889.2879 126.7290 0.0000 34389.6631 -149086.6177 300.3335 -183476.2808 -148987.7039 299.9296 -71.3505 -38.8145 557449.1183 -7.4196 -6.9384 PRESSURE: 243360 272.544 109.424 110.879 38.3594 13.3514 -19.4321 51.1539 -8.18462 -132.94 GPRESSURE: 243360 274.861 90.5515 105.888 26.6798 22.9629 -63.5751 42.402 83.2269 -60.7883 PRESSAVG: 243360 39.9214 70.4708 43.3668 10.5697 83.4118 -101.456 -20.5852 -107.96 -45.45 GPRESSAVG: 243360 34.668 71.3616 47.9869 11.5473 89.5067 -105.621 -14.0868 -94.202 -45.4011 TIMING: 243360 CPU: 737.474, 0.0029176/step Wall: 737.474, 0.0029176/step, 0.207992 hours remaining, 206.945312 MB of memory in use. ENERGY: 243360 753.1531 2012.2171 1975.0468 107.7765 -206252.1898 17848.0298 116.4448 0.0000 34301.3639 -149138.1578 299.5623 -183439.5217 -149041.1982 299.3841 50.9850 79.0119 556449.0030 25.9611 26.2579 PRESSURE: 243400 18.3323 -37.3887 -0.467526 -95.017 72.6925 -105.228 -41.2267 69.3128 -181.585 GPRESSURE: 243400 51.6594 4.64174 88.0731 -51.4066 114.47 -110.099 -38.8025 178.451 -161.348 PRESSAVG: 243400 -72.6827 65.0752 121.603 1.49405 161.516 -65.6126 72.376 48.3273 -74.2882 GPRESSAVG: 243400 -71.7189 51.8744 118.331 8.39828 163.542 -58.2762 68.728 46.4141 -76.3698 TIMING: 243400 CPU: 737.591, 0.0029472/step Wall: 737.591, 0.0029472/step, 0.21007 hours remaining, 206.945312 MB of memory in use. ENERGY: 243400 706.6060 2048.3141 1966.3703 112.0877 -206203.9089 17716.2090 115.4019 0.0000 34402.9868 -149135.9331 300.4498 -183538.9199 -149036.1720 299.8568 -30.1868 1.5936 557288.6878 4.8483 5.1511 PRESSURE: 243440 -34.1188 24.1104 31.8212 -2.69042 49.2728 84.8849 15.3806 266.057 -141.243 GPRESSURE: 243440 22.1905 1.27331 58.3842 -48.0428 48.8128 121.303 54.5492 282.988 -86.6878 PRESSAVG: 243440 111.214 135.181 23.1002 83.6521 68.2892 6.65296 -3.8822 196.164 -47.9039 GPRESSAVG: 243440 113.876 146.497 23.8016 74.2478 65.4624 4.40824 -5.17082 195.984 -47.7891 TIMING: 243440 CPU: 737.709, 0.0029446/step Wall: 737.709, 0.0029446/step, 0.209852 hours remaining, 206.945312 MB of memory in use. ENERGY: 243440 700.9990 2031.5622 1964.9353 118.7618 -206073.9025 17706.3136 116.7440 0.0000 34264.1362 -149170.4504 299.2372 -183434.5866 -149072.9139 299.6655 -42.0298 -5.2282 557209.7147 43.8663 43.8498 PRESSURE: 243480 -228.211 49.2326 45.9898 44.1243 89.9318 -129.498 16.4186 -51.9026 45.6984 GPRESSURE: 243480 -172.863 38.7022 93.9208 27.3487 136.175 -2.23685 -4.8657 -84.373 52.2709 PRESSAVG: 243480 -28.9565 -26.4591 147.449 -40.1072 59.3098 4.4042 126.548 132.087 6.40026 GPRESSAVG: 243480 -32.5935 -31.9926 146.572 -34.4566 59.9393 1.67642 127.123 122.362 8.84796 TIMING: 243480 CPU: 737.828, 0.0029651/step Wall: 737.828, 0.0029651/step, 0.21128 hours remaining, 206.945312 MB of memory in use. ENERGY: 243480 741.4513 2037.8446 2002.2865 117.9918 -206349.5449 17776.4603 119.9670 0.0000 34244.7276 -149308.8157 299.0677 -183553.5433 -149210.0063 298.6119 -30.8603 5.1942 556037.2414 12.2512 12.0646 PRESSURE: 243520 25.6887 44.7871 57.1048 24.0108 28.5817 -18.5739 41.3807 -127.649 -7.96582 GPRESSURE: 243520 67.0354 -65.3365 41.9084 27.1517 50.8261 19.0993 66.4764 -149.816 27.5333 PRESSAVG: 243520 -16.4885 62.1575 41.3364 49.5151 -17.78 31.5113 16.6627 33.5501 -99.3202 GPRESSAVG: 243520 -18.822 66.0309 48.1678 47.7263 -18.3877 29.6327 9.32483 40.9422 -97.0827 TIMING: 243520 CPU: 737.946, 0.00295329/step Wall: 737.946, 0.00295329/step, 0.210406 hours remaining, 206.945312 MB of memory in use. ENERGY: 243520 744.7323 2043.0402 1982.5252 125.8069 -206291.9128 17901.2487 111.4439 0.0000 34167.0661 -149216.0496 298.3895 -183383.1157 -149118.8390 298.2066 15.4349 48.4649 555776.3852 -44.5296 -44.7641 PRESSURE: 243560 158.8 90.0517 -77.8724 52.2972 98.6239 277.623 -58.0009 58.549 219.841 GPRESSURE: 243560 166.158 -33.3345 -50.1844 117.766 111.191 352.917 -102.197 125.81 293.39 PRESSAVG: 243560 21.073 36.8523 -50.0654 4.97827 40.0739 109.603 -52.2026 -73.7532 54.1038 GPRESSAVG: 243560 25.5234 36.3604 -51.8334 6.45642 39.3662 111.872 -39.9677 -79.4473 51.5849 TIMING: 243560 CPU: 738.065, 0.00296717/step Wall: 738.065, 0.00296717/step, 0.211361 hours remaining, 206.945312 MB of memory in use. ENERGY: 243560 723.7135 2040.5993 1987.2171 102.4664 -206294.1383 18018.0292 109.5243 0.0000 33990.5529 -149322.0355 296.8480 -183312.5885 -149224.5277 298.6175 159.0885 190.2466 556514.1400 38.4169 38.8249 PRESSURE: 243600 -148.044 -28.1432 -103.179 -48.7245 -521.009 99.8959 -130.591 -80.7044 -41.7117 GPRESSURE: 243600 -140.075 14.3351 -99.0043 17.9194 -473.63 8.64241 -83.9465 -77.1921 -5.67568 PRESSAVG: 243600 -27.5497 38.7691 -34.364 9.85123 -166.318 111.691 -27.9629 -93.2257 40.4343 GPRESSAVG: 243600 -26.8528 37.4831 -39.2845 10.3058 -165.26 111.524 -24.9897 -97.2832 40.1403 TIMING: 243600 CPU: 738.182, 0.00294079/step Wall: 738.182, 0.00294079/step, 0.20945 hours remaining, 206.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 243600 775.1942 2051.6112 1966.9067 118.5498 -205898.6859 17576.2142 124.7449 0.0000 33998.9501 -149286.5147 296.9213 -183285.4648 -149182.5121 298.1463 -236.9215 -206.4605 557262.4049 -51.1446 -50.6575 PRESSURE: 243640 -23.4882 4.99233 119.047 9.72164 -124.376 188.819 56.9891 43.9054 127.96 GPRESSURE: 243640 -11.0528 -77.8887 79.6269 -1.03051 -120.848 179.755 49.4114 60.0515 201.243 PRESSAVG: 243640 -71.1366 84.9506 83.233 77.505 -102.556 34.9589 31.2604 -126.649 150.348 GPRESSAVG: 243640 -69.6026 84.32 81.4886 80.3697 -105.236 37.1232 30.3577 -123.83 150.453 TIMING: 243640 CPU: 738.302, 0.00298174/step Wall: 738.302, 0.00298173/step, 0.212333 hours remaining, 206.945312 MB of memory in use. ENERGY: 243640 691.3533 2089.5190 1970.5684 103.2164 -206066.5726 17569.3795 115.8621 0.0000 34179.8095 -149346.8644 298.5008 -183526.6739 -149251.1415 298.1948 -6.6348 23.1138 556751.6946 -7.7814 -8.1286 PRESSURE: 243680 -277.687 -41.7332 -90.4351 -43.2652 -192.864 -3.22055 -113.825 -28.6558 -99.9993 GPRESSURE: 243680 -284.449 -116.819 -175.242 31.7396 -133.458 -71.8596 -94.8787 51.3279 -54.5576 PRESSAVG: 243680 -61.3705 -38.9797 -18.9702 -39.1164 -45.354 85.5084 -57.7004 -9.7497 119.975 GPRESSAVG: 243680 -64.8359 -35.1418 -19.0393 -35.5473 -44.4923 78.0625 -62.6952 -9.67978 121.375 TIMING: 243680 CPU: 738.42, 0.00296816/step Wall: 738.42, 0.00296816/step, 0.211333 hours remaining, 206.945312 MB of memory in use. ENERGY: 243680 718.8001 2037.7453 1989.9508 118.5903 -206046.1192 17522.7903 114.7519 0.0000 34267.8531 -149275.6373 299.2697 -183543.4904 -149172.3766 298.1049 -190.1834 -157.4882 556515.9097 4.4168 4.0156 PRESSURE: 243720 -260.756 72.8644 357.714 45.3957 -178.11 -39.1089 310.689 46.4468 28.3543 GPRESSURE: 243720 -188.253 101.081 370.633 78.7131 -137.787 -46.0054 249.945 26.026 10.0397 PRESSAVG: 243720 -76.2185 88.5916 94.8159 69.5084 123.832 8.38555 66.7542 64.0019 45.0255 GPRESSAVG: 243720 -79.0649 77.9465 96.0271 74.0762 131.271 12.7553 66.0777 60.2998 39.749 TIMING: 243720 CPU: 738.539, 0.00297493/step Wall: 738.539, 0.00297493/step, 0.211782 hours remaining, 206.945312 MB of memory in use. ENERGY: 243720 715.1520 2068.4870 1953.6283 112.7423 -205744.4317 17451.9646 120.0844 0.0000 34125.2348 -149197.1382 298.0242 -183322.3729 -149102.3747 297.8392 -136.8371 -105.3335 557338.3516 30.8797 30.6516 PRESSURE: 243760 51.9288 -59.7531 -70.1049 -83.6424 -125.632 -59.5475 -83.3196 46.9198 -148.795 GPRESSURE: 243760 86.8446 -64.3661 -43.4211 -166.734 -101.242 -102.703 -57.6655 31.1503 -92.2732 PRESSAVG: 243760 45.247 -26.6154 -1.72342 -55.381 -152.682 -66.0946 -32.4491 20.9674 -3.06301 GPRESSAVG: 243760 41.7828 -18.5555 4.37218 -65.2395 -151.087 -69.0121 -29.4569 16.9146 -2.11443 TIMING: 243760 CPU: 738.658, 0.00296419/step Wall: 738.658, 0.00296419/step, 0.210984 hours remaining, 206.945312 MB of memory in use. ENERGY: 243760 770.6422 2082.2161 1972.0914 109.7028 -205989.2036 17689.6927 122.3871 0.0000 34069.3283 -149173.1430 297.5359 -183242.4713 -149081.2199 298.4326 -74.1659 -35.5567 556789.0688 -36.8327 -37.1396 PRESSURE: 243800 -116.528 34.668 -170.166 4.46399 77.4793 43.9847 -172.196 205.995 -119.666 GPRESSURE: 243800 -102.625 -1.6782 -254.854 46.0829 98.0216 184.184 -193.564 125.813 -63.62 PRESSAVG: 243800 1.17774 47.5218 -38.1397 21.6157 71.0074 -21.3682 -57.1339 117.14 -68.7475 GPRESSAVG: 243800 7.05134 47.5058 -41.0242 33.444 66.155 -17.444 -68.0451 126.464 -69.4479 TIMING: 243800 CPU: 738.775, 0.00292139/step Wall: 738.775, 0.00292139/step, 0.207906 hours remaining, 206.945312 MB of memory in use. ENERGY: 243800 727.5070 2043.8474 1992.8815 119.5360 -205925.4593 17691.9810 114.3149 0.0000 34116.1656 -149119.2258 297.9450 -183235.3914 -149020.2482 298.3415 -52.9050 -22.7411 556262.5684 1.1459 1.2528 PRESSURE: 243840 66.2829 -53.8783 111.014 -57.6056 -187.01 -119.168 176.423 89.014 -273.887 GPRESSURE: 243840 94.5382 -183.254 97.3756 -54.2519 -163.153 -152.931 131.645 93.0793 -219.711 PRESSAVG: 243840 81.1078 -40.3814 -92.2683 -52.0086 -38.7028 -71.5484 -57.4791 117.411 -167.23 GPRESSAVG: 243840 79.8012 -39.7082 -94.1806 -65.8114 -40.0259 -75.8462 -43.6571 122.546 -164.839 TIMING: 243840 CPU: 738.892, 0.00292306/step Wall: 738.892, 0.00292306/step, 0.207992 hours remaining, 206.945312 MB of memory in use. ENERGY: 243840 720.1181 2014.2441 1987.0943 117.8246 -205818.8915 17590.4941 121.5292 0.0000 34220.5712 -149047.0159 298.8568 -183267.5871 -148952.8133 298.7136 -131.5382 -96.1087 557361.0205 -41.6084 -41.6880 PRESSURE: 243880 152.922 -129.056 -30.3674 -125.838 216.715 -83.4786 32.7453 18.3898 -95.9933 GPRESSURE: 243880 152.199 -123.075 -38.0221 -131.217 267.318 -86.9563 -20.4578 71.6655 -39.544 PRESSAVG: 243880 70.1138 -75.1223 -15.7956 -75.8121 50.9801 -171.899 55.2428 -0.741078 -183.267 GPRESSAVG: 243880 72.2996 -72.7786 -9.87522 -70.9522 48.4634 -159.517 51.288 -9.81152 -181.322 TIMING: 243880 CPU: 739.009, 0.00293145/step Wall: 739.009, 0.00293145/step, 0.208557 hours remaining, 206.945312 MB of memory in use. ENERGY: 243880 722.9395 2072.1772 1952.8359 115.6718 -206304.3269 17967.4907 115.5897 0.0000 34359.9645 -148997.6578 300.0741 -183357.6222 -148901.1968 298.6690 91.2144 126.6576 556775.8105 -20.7245 -20.1863 PRESSURE: 243920 297.583 -214.435 138.841 -215.745 103.3 -45.5859 94.8238 -31.7225 170.435 GPRESSURE: 243920 325.285 -225.573 119.293 -175.974 139.731 -33.434 87.6409 -80.11 213.277 PRESSAVG: 243920 -39.2363 -178.237 53.999 -178.712 113.991 -72.9283 64.8629 -31.4732 -42.3769 GPRESSAVG: 243920 -39.3706 -186.612 57.3691 -176.768 116.684 -86.2115 59.314 -22.7875 -45.1754 TIMING: 243920 CPU: 739.125, 0.00289823/step Wall: 739.125, 0.00289823/step, 0.206161 hours remaining, 206.945312 MB of memory in use. ENERGY: 243920 726.4918 2102.4477 1948.4163 111.3199 -206426.6078 18170.7729 106.0660 0.0000 34201.1027 -149059.9904 298.6867 -183261.0931 -148958.6321 299.7063 190.4393 226.0974 556390.8234 10.7927 10.7127 PRESSURE: 243960 95.2938 -49.7224 -24.3596 -48.5588 461.572 -152.288 -153.456 -144.934 176.936 GPRESSURE: 243960 99.0491 -60.7934 56.5892 -35.1718 513.802 -129.893 -204.265 -51.3267 225.25 PRESSAVG: 243960 -15.1938 -60.9998 52.5515 -63.7106 80.1505 -40.7395 -37.2406 -52.484 -46.8956 GPRESSAVG: 243960 -18.937 -52.5689 40.972 -67.225 81.0483 -44.9454 -29.2845 -46.3378 -43.097 TIMING: 243960 CPU: 739.244, 0.00297775/step Wall: 739.244, 0.00297775/step, 0.211784 hours remaining, 206.945312 MB of memory in use. ENERGY: 243960 692.3686 2065.7825 1961.0635 126.3287 -206131.9398 17963.4377 107.7773 0.0000 34181.5902 -149033.5914 298.5163 -183215.1817 -148934.2269 298.8112 244.6008 279.3670 556415.3021 6.0203 6.3381 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 244000 WRITING COORDINATES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 244000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 244000 -3.68857 19.1883 -59.9703 61.6632 139.758 -129.737 -147.848 -77.6978 208.714 GPRESSURE: 244000 67.405 24.8902 -78.8527 62.3121 166.303 -203.771 -149.293 -93.2854 208.234 PRESSAVG: 244000 -14.9627 -89.5102 46.5611 -72.8521 -39.3877 -182.851 -66.9254 -147.279 146.675 GPRESSAVG: 244000 -7.59059 -85.9565 53.1966 -79.284 -42.0342 -168.927 -76.654 -160.461 141.565 TIMING: 244000 CPU: 739.423, 0.00447658/step Wall: 739.423, 0.00447658/step, 0.318335 hours remaining, 206.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 244000 719.5053 2082.1269 1947.1338 104.1146 -206162.0537 17941.8563 119.0874 0.0000 34183.9188 -149064.3106 298.5367 -183248.2294 -148966.5357 297.6376 114.9277 147.3141 556567.9510 30.7748 30.6469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 244000 PRESSURE: 244040 169.633 -91.2252 -30.0649 17.0377 86.2721 -31.4415 -30.6072 -19.5873 306.54 GPRESSURE: 244040 192.687 -66.6567 9.9553 107.095 127.518 -26.3692 -37.3302 34.6025 331.028 PRESSAVG: 244040 88.3577 -34.6562 -49.5148 49.6026 -113.306 -126.266 -94.7565 -90.0159 101.992 GPRESSAVG: 244040 83.0661 -40.5667 -48.5802 62.9296 -112.48 -139.202 -91.3956 -87.5505 106.011 TIMING: 244040 CPU: 739.543, 0.00301311/step Wall: 739.543, 0.0030131/step, 0.214232 hours remaining, 206.945312 MB of memory in use. ENERGY: 244040 725.8305 2068.5735 1954.2784 115.6260 -206408.0397 18059.9887 121.3132 0.0000 34340.7752 -149021.6541 299.9065 -183362.4293 -148932.1591 298.9760 187.4817 217.0776 556234.6222 25.6815 25.5324 PRESSURE: 244080 -232.495 -97.5902 -96.839 -37.6254 -160.657 117.461 -46.9503 39.3468 -77.9824 GPRESSURE: 244080 -220.886 -134.423 -143.039 9.74219 -120.102 32.218 0.607291 159.379 -39.5083 PRESSAVG: 244080 -97.0818 -52.9878 -27.8291 33.6696 -67.3897 30.743 7.97557 0.0893265 73.6087 GPRESSAVG: 244080 -94.7413 -46.1339 -34.5502 23.8095 -67.9481 42.4941 15.5344 -7.02148 70.3041 TIMING: 244080 CPU: 739.662, 0.00295988/step Wall: 739.662, 0.00295988/step, 0.210415 hours remaining, 206.945312 MB of memory in use. ENERGY: 244080 748.7306 2064.2956 1983.6159 126.3017 -206053.7596 17757.6037 122.4438 0.0000 34275.5113 -148975.2570 299.3366 -183250.7683 -148877.7918 299.1986 -157.0446 -126.8320 557620.6408 -30.2876 -30.7951 PRESSURE: 244120 -408.297 128.583 -108.695 121.212 86.148 280.698 -43.6656 121.132 -115.782 GPRESSURE: 244120 -354.318 181.54 -84.0963 45.1548 77.442 331.531 44.8636 193.465 -72.8586 PRESSAVG: 244120 -13.6274 63.6124 -74.3319 96.4343 -57.2151 200.574 -11.0236 74.7019 57.7386 GPRESSAVG: 244120 -17.2915 58.0868 -81.2392 95.9905 -52.5164 200.679 -7.06515 82.4114 57.9335 TIMING: 244120 CPU: 739.779, 0.00293249/step Wall: 739.779, 0.00293249/step, 0.208435 hours remaining, 206.945312 MB of memory in use. ENERGY: 244120 721.6933 2076.9683 1988.0568 121.9849 -205797.0525 17596.8664 121.3858 0.0000 34171.3435 -148998.7536 298.4268 -183170.0971 -148911.3227 299.7585 -145.9771 -116.5782 557259.9351 -4.3679 -3.9581 PRESSURE: 244160 -159.001 -4.89244 270.136 -32.0848 -100.221 37.203 265.639 -90.9308 11.4959 GPRESSURE: 244160 -75.7516 25.6138 230.149 -125.363 -138.846 48.9141 277.189 -169.205 68.5419 PRESSAVG: 244160 -10.3263 -24.3449 47.1418 -46.2479 48.3986 168.916 88.99 18.8585 -44.7672 GPRESSAVG: 244160 -7.90439 -32.3462 50.1543 -47.3364 40.6262 164.78 87.008 14.4665 -37.8949 TIMING: 244160 CPU: 739.896, 0.00291318/step Wall: 739.896, 0.00291318/step, 0.20703 hours remaining, 206.945312 MB of memory in use. ENERGY: 244160 706.2930 2077.0330 1970.9135 119.1343 -205745.7831 17587.1671 121.7229 0.0000 34135.8041 -149027.7153 298.1165 -183163.5194 -148928.3182 298.6908 -82.5754 -48.6854 557393.9612 -2.2316 -1.7244 PRESSURE: 244200 -230.963 -29.4218 53.5392 -43.8153 -71.7465 -34.6595 -87.494 -33.671 -208.856 GPRESSURE: 244200 -216.159 20.9296 55.4107 -54.2324 -22.1467 3.78987 -114.549 -36.7207 -171.171 PRESSAVG: 244200 -40.0327 -41.6529 39.268 -68.891 8.67361 81.2055 -30.5975 10.5365 -23.8878 GPRESSAVG: 244200 -40.7381 -32.9317 47.0662 -62.7604 14.8391 78.851 -31.2438 11.2981 -27.1123 TIMING: 244200 CPU: 740.012, 0.002913/step Wall: 740.012, 0.002913/step, 0.206985 hours remaining, 206.945312 MB of memory in use. ENERGY: 244200 729.5412 2064.5206 1948.4934 111.4608 -205890.6828 17621.9226 115.6386 0.0000 34310.2481 -148988.8576 299.6399 -183299.1057 -148890.4801 298.5359 -170.5217 -136.4920 558086.0720 -18.4156 -17.6704 PRESSURE: 244240 42.1389 -153.625 86.303 -161.109 79.7918 -327.92 -86.8575 -176.501 32.1229 GPRESSURE: 244240 75.8269 -183.348 129.541 -112.452 55.9481 -357.98 -134.429 -204.84 123.03 PRESSAVG: 244240 -80.4906 -126.922 192.602 -132.233 -14.3709 -53.4578 11.8229 18.8831 -34.0736 GPRESSAVG: 244240 -79.2603 -131.225 191.8 -135.587 -14.2212 -39.1933 2.83274 24.0086 -36.0512 TIMING: 244240 CPU: 740.129, 0.0029173/step Wall: 740.129, 0.0029173/step, 0.207258 hours remaining, 206.945312 MB of memory in use. ENERGY: 244240 749.5760 1983.7913 1978.2080 114.7918 -205769.9337 17747.7056 120.5910 0.0000 34174.0757 -148901.1942 298.4507 -183075.2699 -148803.9412 299.2592 51.3512 84.9351 557148.8549 -42.9784 -43.1776 PRESSURE: 244280 -176.241 -115.819 6.99852 -88.5287 -177.194 -157.903 -128.153 -37.9595 250.569 GPRESSURE: 244280 -211.545 -121.214 34.2531 -70.0546 -74.9147 -215.827 -86.5369 -7.29766 277.685 PRESSAVG: 244280 -13.8978 -34.4974 78.5973 -38.1261 1.41247 -221.776 -64.5517 -77.3294 40.2231 GPRESSAVG: 244280 -13.1771 -34.9716 82.6067 -35.5724 -5.44807 -233.676 -66.9209 -75.7441 45.0544 TIMING: 244280 CPU: 740.248, 0.00296975/step Wall: 740.248, 0.00296974/step, 0.210951 hours remaining, 206.945312 MB of memory in use. ENERGY: 244280 727.5792 2064.2784 1962.0619 127.7814 -205668.5964 17665.6487 125.9163 0.0000 34105.6413 -148889.6892 297.8530 -182995.3305 -148798.2763 299.6646 -34.2888 -2.9249 557775.6797 9.2459 8.8097 LDB: ============= START OF LOAD BALANCING ============== 743.657 LDB: ============== END OF LOAD BALANCING =============== 743.657 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 743.658 PRESSURE: 244320 -58.5175 -34.094 212.774 22.8067 -9.70345 50.9723 119.532 130.975 -100.14 GPRESSURE: 244320 36.689 -46.9055 237.775 -9.48107 30.7687 -11.959 70.7907 135.282 -132.83 PRESSAVG: 244320 62.1383 -67.1032 49.1558 -29.3578 -163.731 -93.5676 -77.0895 4.32735 87.8428 GPRESSAVG: 244320 67.377 -61.9273 35.9463 -33.6438 -161.31 -96.4626 -61.4688 0.513409 81.6647 TIMING: 244320 CPU: 740.367, 0.00297243/step Wall: 740.367, 0.00297243/step, 0.211108 hours remaining, 208.246094 MB of memory in use. ENERGY: 244320 727.8475 2079.3947 1947.9913 116.7902 -205711.5154 17712.0997 119.6044 0.0000 34145.3579 -148862.4297 298.1999 -183007.7876 -148769.0385 299.3533 -56.1204 -21.7907 557459.9633 -4.5831 -4.0893 PRESSURE: 244360 -190.776 2.23944 20.6362 109.44 5.89617 -223.048 9.88974 -156.23 -253.139 GPRESSURE: 244360 -125.709 -23.7064 -27.3688 138.426 -25.6366 -311.093 46.1507 -129.356 -202.606 PRESSAVG: 244360 -18.965 -60.6841 133.507 20.6015 26.7046 -214.369 77.9623 -139.497 -22.8117 GPRESSAVG: 244360 -25.0389 -67.8251 130.896 38.4813 25.7303 -207.165 81.9943 -150.361 -15.7398 TIMING: 244360 CPU: 740.484, 0.00293466/step Wall: 740.484, 0.00293466/step, 0.208394 hours remaining, 208.316406 MB of memory in use. ENERGY: 244360 747.7127 2070.2224 1976.3777 107.3592 -205751.6092 17740.9051 113.9874 0.0000 34120.4162 -148874.6284 297.9821 -182995.0446 -148783.0889 299.4763 -146.0064 -117.9836 557198.0642 -5.0240 -5.0161 LDB: ============= START OF LOAD BALANCING ============== 743.952 LDB: Largest compute 4820 load 0.028825 is 24.5% of average load 0.117729 LDB: Average compute 0.001720 is 1.5% of average load 0.117729 LDB: TIME 743.954 LOAD: AVG 0.117729 MAX 0.161448 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.316 MB LDB: TIME 743.954 LOAD: AVG 0.117729 MAX 0.161448 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: TIME 743.954 LOAD: AVG 0.117729 MAX 0.161448 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: ============== END OF LOAD BALANCING =============== 743.956 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 743.96 PRESSURE: 244400 -350.956 -50.5216 -198.158 111.287 218.118 2.3281 -141.186 -0.475786 -37.6883 GPRESSURE: 244400 -289.006 -81.2143 -310.819 76.9277 233.022 -0.315347 -42.7497 -7.7286 -17.951 PRESSAVG: 244400 45.115 9.99541 -1.22151 153.57 163.071 -179.877 19.7394 -135.17 -45.605 GPRESSAVG: 244400 50.9184 11.6966 5.82094 143.138 164.315 -181.981 7.05685 -122.733 -52.9669 TIMING: 244400 CPU: 740.609, 0.00313125/step Wall: 740.609, 0.00313125/step, 0.222319 hours remaining, 208.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 244400 715.9244 2064.5363 1970.0561 122.1529 -205792.6554 17827.1237 105.3676 0.0000 34143.3707 -148844.1238 298.1825 -182987.4944 -148745.6089 298.4017 -56.8421 -24.6449 556670.5434 54.1937 54.0888 PRESSURE: 244440 -240.649 -234.296 11.3271 -79.0829 49.1762 -11.9198 24.8449 -11.0296 -571.446 GPRESSURE: 244440 -242.796 -189.801 40.6081 -71.9447 114.136 -67.3123 -52.28 8.27847 -531.178 PRESSAVG: 244440 -105.732 -108.527 -137.731 47.4995 167.894 -56.2728 -107.039 -57.1464 -184.009 GPRESSAVG: 244440 -115.641 -101.725 -140.952 40.1707 175.292 -56.5005 -102.121 -59.8159 -181.365 TIMING: 244440 CPU: 740.728, 0.00296788/step Wall: 740.728, 0.00296789/step, 0.210687 hours remaining, 208.945312 MB of memory in use. ENERGY: 244440 720.2652 2098.3007 1967.6715 111.9858 -205676.5482 17447.6191 116.5212 0.0000 34303.2415 -148910.9433 299.5787 -183214.1847 -148813.0258 299.4658 -254.3062 -219.9460 556938.1362 -40.6158 -40.5710 PRESSURE: 244480 -44.6311 -157.527 -58.3565 -28.9733 166.055 214.126 -2.38146 148.496 104.144 GPRESSURE: 244480 75.653 -140.307 -100.453 -19.4831 145.044 94.9417 8.47078 130.953 120.988 PRESSAVG: 244480 -9.09776 -190.419 -54.002 -39.8144 58.4394 121.44 -1.76028 79.6227 62.4338 GPRESSAVG: 244480 -7.91639 -199.751 -52.1477 -23.2794 52.8952 112.213 -8.13237 84.1288 65.9572 TIMING: 244480 CPU: 740.848, 0.00300083/step Wall: 740.848, 0.00300083/step, 0.212992 hours remaining, 208.945312 MB of memory in use. ENERGY: 244480 720.4578 2091.0732 1968.2949 111.7287 -206263.3896 17993.5904 116.8277 0.0000 34240.4582 -149020.9588 299.0304 -183261.4170 -148925.6139 299.0006 75.1892 113.8951 555360.9409 37.2585 36.9787 PRESSURE: 244520 13.5379 -211.665 -166.882 -125.614 19.1103 16.1879 -127.33 -45.9547 -70.9156 GPRESSURE: 244520 50.0588 -244.905 -165.995 -72.8188 67.6275 -28.6336 -64.2917 -21.4227 -45.1174 PRESSAVG: 244520 44.8291 -80.3143 -80.1598 17.1744 72.9473 96.2243 -29.828 19.6637 -5.84142 GPRESSAVG: 244520 44.1742 -78.6416 -84.2205 13.8894 74.5281 105.749 -24.9695 8.30918 -7.74304 TIMING: 244520 CPU: 740.965, 0.00292717/step Wall: 740.965, 0.00292717/step, 0.207732 hours remaining, 208.945312 MB of memory in use. ENERGY: 244520 697.5199 2066.4361 1977.8664 116.0709 -205877.1053 17650.2459 120.3642 0.0000 34320.6447 -148927.9572 299.7307 -183248.6019 -148834.1855 298.9454 -12.7558 24.1896 556533.7605 37.3117 36.9864 PRESSURE: 244560 167.39 -73.9965 129.878 -32.2071 -64.7588 2.23704 63.1453 65.3039 -73.2201 GPRESSURE: 244560 196.697 -98.6372 166.809 -116.074 -77.6664 14.2001 36.1814 72.6674 14.7723 PRESSAVG: 244560 111.918 -124.216 60.5428 -58.8744 -81.0891 74.6037 37.4745 73.0517 24.7836 GPRESSAVG: 244560 115.691 -118.756 68.7774 -65.1605 -85.8844 73.6966 34.8073 82.0013 25.3996 TIMING: 244560 CPU: 741.081, 0.00290287/step Wall: 741.081, 0.00290287/step, 0.205975 hours remaining, 208.945312 MB of memory in use. ENERGY: 244560 749.3129 2077.1661 1989.3238 121.7649 -206261.9132 17830.9182 120.1837 0.0000 34457.7195 -148915.5241 300.9278 -183373.2437 -148817.6635 299.7612 9.8036 44.6011 556784.7769 18.5374 18.4021 PRESSURE: 244600 -233.508 -22.2736 -204.652 -18.066 38.9382 48.1475 -270.573 129.423 89.008 GPRESSURE: 244600 -241.335 95.8707 -147.185 3.21009 117.096 149.387 -294.394 1.69161 113.438 PRESSAVG: 244600 -14.3844 -137.834 -42.4366 -111.747 42.5308 -132.171 -120.727 -40.2147 46.7207 GPRESSAVG: 244600 -11.8433 -142.206 -47.1254 -111.274 40.6042 -138.119 -121.671 -41.2607 45.6937 TIMING: 244600 CPU: 741.197, 0.00290275/step Wall: 741.197, 0.00290275/step, 0.205934 hours remaining, 208.945312 MB of memory in use. ENERGY: 244600 704.4886 2048.6934 2004.2641 102.7548 -206113.3529 17738.9672 119.7778 0.0000 34488.6399 -148905.7672 301.1979 -183394.4071 -148809.3024 300.7995 -35.1874 -3.6002 557585.7517 24.9557 24.8182 PRESSURE: 244640 -67.7381 106.208 5.00108 56.3738 -150.417 -1.00169 20.6167 38.0478 -210.219 GPRESSURE: 244640 9.05976 97.1685 -34.1227 67.1091 -142.567 8.18404 24.5245 -43.2297 -204.657 PRESSAVG: 244640 -98.4933 -5.69606 3.97994 -34.9558 86.7647 48.7671 -16.8185 108.332 -97.6172 GPRESSAVG: 244640 -99.4713 -3.25221 13.12 -33.1434 85.9397 52.3329 -25.5064 96.2377 -96.1403 TIMING: 244640 CPU: 741.314, 0.0029274/step Wall: 741.314, 0.0029274/step, 0.20765 hours remaining, 208.945312 MB of memory in use. ENERGY: 244640 732.7783 2087.0058 1965.7402 117.7407 -206015.0953 17740.4219 115.8286 0.0000 34370.5426 -148885.0373 300.1665 -183255.5798 -148793.9599 299.6638 -142.7913 -112.7217 557802.6317 -36.4486 -36.5573 PRESSURE: 244680 -133.087 78.3188 -74.7665 18.9421 11.3252 -210.849 30.485 -137.081 174.24 GPRESSURE: 244680 -120.205 71.4211 2.82057 118.185 73.9233 -162.93 -12.116 -127.483 179.417 PRESSAVG: 244680 -4.3553 65.0019 -27.6507 -4.36454 26.4522 -82.3431 32.7518 -39.9744 -36.6588 GPRESSAVG: 244680 -4.02717 58.288 -37.4083 -14.9925 31.5331 -85.7309 39.2437 -27.5947 -42.7149 TIMING: 244680 CPU: 741.432, 0.00294843/step Wall: 741.432, 0.00294843/step, 0.20911 hours remaining, 208.945312 MB of memory in use. ENERGY: 244680 715.0666 2029.7410 1974.4056 103.3119 -205995.2353 17726.4560 109.2417 0.0000 34386.4582 -148950.5542 300.3055 -183337.0124 -148846.5322 299.9227 17.4927 44.3783 558166.0427 -4.8540 -5.0697 PRESSURE: 244720 4.64061 7.31602 32.7848 21.5229 313.694 -42.6553 116.308 50.9586 43.1718 GPRESSURE: 244720 24.2396 11.6768 -11.1768 -6.28936 356.63 -71.0921 72.0581 -26.9357 62.8521 PRESSAVG: 244720 1.29229 -9.86963 -42.2072 -36.8376 48.6647 -88.6226 71.6488 5.82668 46.8327 GPRESSAVG: 244720 1.85647 -4.86431 -35.6357 -23.216 44.1466 -84.5341 70.5908 -0.145254 49.1549 TIMING: 244720 CPU: 741.55, 0.00293709/step Wall: 741.55, 0.00293709/step, 0.208272 hours remaining, 208.945312 MB of memory in use. ENERGY: 244720 704.6783 2044.8207 1950.1484 114.1395 -206007.3659 17861.4276 107.1062 0.0000 34307.3610 -148917.6843 299.6147 -183225.0453 -148818.6015 299.1327 120.5022 147.9073 557565.0693 32.2632 31.7193 PRESSURE: 244760 47.0093 -115.274 93.1717 -49.5842 -62.3725 -71.244 65.4131 11.793 -272.485 GPRESSURE: 244760 39.599 -109.453 122.23 -2.99789 -47.7362 -65.7884 30.0109 39.2716 -189.792 PRESSAVG: 244760 -103.766 -56.8163 147.54 -4.73826 190.21 -79.5372 179.597 19.5315 -159.855 GPRESSAVG: 244760 -107.387 -44.3787 149.874 -23.0647 195.971 -74.985 176.497 13.1558 -161.705 TIMING: 244760 CPU: 741.669, 0.00299139/step Wall: 741.669, 0.00299139/step, 0.212089 hours remaining, 208.945312 MB of memory in use. ENERGY: 244760 709.1318 2045.4431 1990.1040 104.1610 -205559.8581 17568.2691 116.0294 0.0000 34101.0248 -148925.6949 297.8127 -183026.7197 -148826.4791 298.7121 -95.9494 -65.9765 558056.9580 -24.4705 -24.3736 PRESSURE: 244800 -59.3008 -51.3694 -171.514 24.146 410.65 2.18987 -179.782 25.9325 419.138 GPRESSURE: 244800 -27.0655 -53.9575 -140.078 18.2859 425.237 21.9387 -166.532 20.1908 474.309 PRESSAVG: 244800 -40.9682 -122.749 -100.251 -55.5294 138.78 19.0958 -146.15 80.438 -53.5728 GPRESSAVG: 244800 -41.1095 -136.437 -108.699 -38.8306 136.24 18.8948 -137.85 84.4897 -49.4387 TIMING: 244800 CPU: 741.788, 0.00295528/step Wall: 741.788, 0.00295528/step, 0.209497 hours remaining, 208.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 244800 720.3306 2041.4648 1962.2084 115.2410 -206040.7955 18039.4025 114.0988 0.0000 34115.4569 -148932.5925 297.9388 -183048.0494 -148833.8427 298.7118 256.8290 290.8269 556429.4096 14.7463 15.2305 PRESSURE: 244840 -5.88716 -67.9965 -73.8047 43.0253 147.535 30.3035 -57.9981 -54.1191 -22.7752 GPRESSURE: 244840 68.3845 -37.9958 -67.9163 72.9054 179.165 79.7614 -78.0428 -17.4535 -24.6521 PRESSAVG: 244840 -75.2955 -142.702 21.8906 -45.6694 183.026 137.08 37.2554 86.4311 -46.3417 GPRESSAVG: 244840 -80.0373 -140.412 16.6944 -57.8971 185.116 133.729 38.6233 100.2 -43.8243 TIMING: 244840 CPU: 741.905, 0.0029394/step Wall: 741.905, 0.0029394/step, 0.208338 hours remaining, 208.945312 MB of memory in use. ENERGY: 244840 670.9298 2086.5853 1973.8520 120.1998 -205798.9993 17747.8259 115.5530 0.0000 34150.9526 -148933.1010 298.2488 -183084.0536 -148837.1148 298.5054 39.6242 74.2990 556800.0595 20.4631 20.4182 PRESSURE: 244880 -12.0561 -91.8018 -161.564 -63.0688 34.66 66.2973 -84.8163 15.2285 -128.627 GPRESSURE: 244880 21.8104 -135.898 -164.279 -17.441 55.6337 71.0693 -77.3005 86.4776 -81.7097 PRESSAVG: 244880 38.1055 -63.3777 -96.0583 17.3745 84.9485 28.1739 -56.5271 -27.9879 -114.775 GPRESSAVG: 244880 43.179 -62.6877 -88.0741 24.7826 81.1465 34.9459 -67.6965 -33.0861 -115.958 TIMING: 244880 CPU: 742.022, 0.00292897/step Wall: 742.022, 0.00292897/step, 0.207567 hours remaining, 208.945312 MB of memory in use. ENERGY: 244880 763.0183 2112.3479 1966.7563 112.6545 -206234.2921 17918.0797 124.6891 0.0000 34310.6467 -148926.0995 299.6434 -183236.7462 -148832.4920 299.2480 -35.3411 -1.4219 556516.2505 2.7595 2.7892 PRESSURE: 244920 -31.1456 -142.787 -193.752 -186.22 -79.4344 -68.9921 -37.5098 -148.486 13.6273 GPRESSURE: 244920 13.7997 -122.268 -210.632 -114.464 -51.0195 -54.7248 -50.7504 -164.616 32.4428 PRESSAVG: 244920 23.4418 -64.1828 -100.97 -79.8657 21.9703 -7.96604 16.4419 -70.9724 -46.0475 GPRESSAVG: 244920 27.6818 -65.4566 -97.8193 -77.8785 14.3203 -14.4675 17.1561 -71.3818 -42.7879 TIMING: 244920 CPU: 742.141, 0.00296084/step Wall: 742.141, 0.00296084/step, 0.209792 hours remaining, 208.945312 MB of memory in use. ENERGY: 244920 710.0060 2021.1751 2009.8715 102.0586 -206044.8189 17775.6074 127.3373 0.0000 34335.7399 -148963.0230 299.8626 -183298.7630 -148865.4951 298.8222 -32.3176 -1.5923 556953.8692 -0.2118 -0.2619 PRESSURE: 244960 262.712 -135.775 111.296 -198.658 -4.33322 -241.838 133.716 -313.846 31.1435 GPRESSURE: 244960 260.015 -179.344 146.715 -155.508 48.5593 -265.718 147.1 -300.121 80.4682 PRESSAVG: 244960 130.51 -36.7326 -156.73 -100.056 -25.9752 -71.4697 -55.0751 -157.308 -74.6157 GPRESSAVG: 244960 124.718 -35.8111 -157.863 -112.031 -11.3094 -70.4576 -52.6528 -163.292 -80.4529 TIMING: 244960 CPU: 742.258, 0.0029231/step Wall: 742.258, 0.0029231/step, 0.207086 hours remaining, 208.945312 MB of memory in use. ENERGY: 244960 735.0284 2055.4733 1987.9669 121.2895 -206034.6465 17901.7491 124.4730 0.0000 34139.8939 -148968.7724 298.1522 -183108.6663 -148876.8939 298.7933 96.5074 129.6807 556950.0779 9.9729 10.9854 PRESSURE: 245000 14.7392 -22.5389 26.0472 -71.3644 41.8956 -14.9929 -28.0646 -37.5071 -278.184 GPRESSURE: 245000 68.4624 -19.6843 30.4489 -73.1338 62.9815 -85.4746 -43.3281 6.19501 -250.85 PRESSAVG: 245000 -33.1502 -103.74 57.6367 -156.249 6.61034 -57.7462 36.6983 -102.511 -4.43369 GPRESSAVG: 245000 -29.1003 -100.172 47.6468 -140.156 7.37549 -60.2115 42.1442 -89.9189 -9.14884 TIMING: 245000 CPU: 742.375, 0.00293983/step Wall: 742.375, 0.00293983/step, 0.208238 hours remaining, 208.945312 MB of memory in use. ENERGY: 245000 690.1870 2052.0901 1981.1464 110.0332 -205974.3974 17711.7079 120.9134 0.0000 34406.4131 -148901.9062 300.4798 -183308.3193 -148805.6908 299.7772 -73.8497 -39.8019 557242.6075 -10.3245 -10.2912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 245000 WRITING COORDINATES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 245040 11.7287 56.644 205.195 0.254178 -91.2843 93.8812 58.3174 158.765 18.1379 GPRESSURE: 245040 -0.0632848 71.6367 193.449 -50.0677 13.8671 77.8629 118.042 192.491 22.3024 PRESSAVG: 245040 93.8146 104.749 63.1195 47.3556 -65.6039 178 -38.4177 195.081 -101.407 GPRESSAVG: 245040 91.0702 108.146 61.273 34.3832 -66.763 180.521 -33.9491 185.329 -96.6317 TIMING: 245040 CPU: 742.512, 0.00340911/step Wall: 742.512, 0.0034091/step, 0.24144 hours remaining, 208.945312 MB of memory in use. ENERGY: 245040 730.3576 2085.3509 1986.2838 107.5187 -206148.3885 17939.0836 126.3902 0.0000 34345.5817 -148827.8221 299.9485 -183173.4038 -148729.6594 300.1381 -20.4726 12.0354 557360.9122 -24.3988 -24.1082 PRESSURE: 245080 28.2268 -22.9876 112.983 -33.7741 -225.395 69.0153 -97.1719 243.927 -120.819 GPRESSURE: 245080 144.012 -22.7684 99.1099 -27.3726 -237.425 42.6786 -158.246 229.379 -120.82 PRESSAVG: 245080 -46.9417 -44.2999 143.683 -77.9988 5.83282 32.2673 -30.2249 163.065 95.301 GPRESSAVG: 245080 -47.7159 -54.8317 151.538 -72.4616 4.27514 34.051 -26.5042 165.022 97.7608 TIMING: 245080 CPU: 742.63, 0.00295027/step Wall: 742.63, 0.00295027/step, 0.208912 hours remaining, 208.945312 MB of memory in use. ENERGY: 245080 730.0090 2064.5832 1997.1886 115.3622 -205611.8618 17542.9492 122.4813 0.0000 34194.4891 -148844.7992 298.6290 -183039.2883 -148740.8925 299.7858 -105.9955 -71.4111 558268.2795 18.0641 18.1067 PRESSURE: 245120 -324.094 22.7673 275.544 68.8864 -276.628 -41.8136 60.6016 88.368 -245.712 GPRESSURE: 245120 -242.886 27.0257 200.624 -40.8823 -295.966 -22.5256 112.919 69.7106 -229.372 PRESSAVG: 245120 51.188 49.1184 178.22 67.5926 -50.7697 -54.8033 -45.6717 98.961 -58.9349 GPRESSAVG: 245120 57.5358 57.9959 188.099 63.8019 -54.038 -58.3144 -52.6703 98.0473 -63.1896 TIMING: 245120 CPU: 742.747, 0.00293006/step Wall: 742.747, 0.00293006/step, 0.207448 hours remaining, 208.945312 MB of memory in use. ENERGY: 245120 736.3097 2107.5734 1988.9983 110.0698 -205795.2226 17375.8671 104.0001 0.0000 34478.4052 -148893.9991 301.1085 -183372.4043 -148792.2288 299.5804 -282.1448 -256.0747 557436.8949 -19.5055 -19.8972 PRESSURE: 245160 93.2424 -262.746 72.5577 -192.874 -43.3959 33.0397 -59.8815 43.2628 64.5681 GPRESSURE: 245160 116.947 -235.557 135.536 -144.54 -5.50615 -28.6498 -54.8254 108.835 98.8472 PRESSAVG: 245160 64.3132 -38.0994 119.683 24.859 -8.04517 -111.992 -51.7173 -36.6976 3.26742 GPRESSAVG: 245160 54.0461 -50.849 113.499 30.4687 -0.79547 -105.461 -48.7426 -31.1932 6.59398 TIMING: 245160 CPU: 742.865, 0.00294133/step Wall: 742.865, 0.00294133/step, 0.208214 hours remaining, 208.945312 MB of memory in use. ENERGY: 245160 726.8399 2062.7453 1966.1918 96.8572 -206044.1510 17856.7010 114.3670 0.0000 34294.3122 -148926.1367 299.5008 -183220.4489 -148828.6220 299.5926 38.1382 70.0961 557758.0853 19.8452 19.9482 PRESSURE: 245200 152.83 -106.092 -95.3885 -47.1789 -123.633 -53.2964 -172.107 -7.43526 -223.963 GPRESSURE: 245200 133.821 -86.2536 -121.979 -53.9808 -37.3898 -43.4838 -202.179 2.52802 -189.632 PRESSAVG: 245200 121.909 -80.8739 67.4623 -13.6711 -7.61091 33.2324 -58.0036 47.3673 1.13184 GPRESSAVG: 245200 126.567 -73.3711 63.2822 -15.9809 -11.8425 27.4812 -61.7938 40.305 0.286993 TIMING: 245200 CPU: 742.982, 0.00293607/step Wall: 742.982, 0.00293607/step, 0.207809 hours remaining, 209.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 245200 737.8506 2031.8477 1990.5028 107.7428 -205852.3164 17716.5930 124.1737 0.0000 34227.4481 -148916.1577 298.9168 -183143.6058 -148816.8087 299.6030 -64.9218 -31.0667 558100.8398 38.4766 38.3371 PRESSURE: 245240 0.514092 -31.3694 -18.715 -19.5675 78.859 -122.033 4.34137 -27.1498 -109.52 GPRESSURE: 245240 19.1317 -1.68727 -6.39001 55.3017 130.581 -128.62 -13.5414 5.81139 -78.5939 PRESSAVG: 245240 90.7322 -31.3921 -22.845 -12.7181 -47.8318 -59.4559 -39.0147 18.3197 -129.691 GPRESSAVG: 245240 89.9778 -41.4916 -21.5001 -2.38438 -49.6447 -55.8975 -37.6817 20.4801 -126.068 TIMING: 245240 CPU: 743.1, 0.00294137/step Wall: 743.1, 0.00294136/step, 0.20815 hours remaining, 209.070312 MB of memory in use. ENERGY: 245240 764.2521 2125.0172 1965.6160 117.9595 -206310.8213 17912.1042 112.9878 0.0000 34348.0723 -148964.8121 299.9703 -183312.8845 -148868.4750 299.8451 -10.0491 23.7063 556902.4280 -28.9303 -28.5782 PRESSURE: 245280 25.0743 40.623 -16.0744 5.67646 105.051 -57.811 78.3288 -83.5461 326.392 GPRESSURE: 245280 52.371 3.17223 -118.794 45.8925 143.795 -94.1138 69.0136 -69.7883 369.335 PRESSAVG: 245280 74.5301 0.777506 -98.536 -7.1292 64.8319 -106.288 -37.9331 -67.819 -129.78 GPRESSAVG: 245280 78.9773 11.7215 -100.538 -10.0019 61.0562 -106.351 -37.3249 -66.3422 -130.016 TIMING: 245280 CPU: 743.217, 0.00293955/step Wall: 743.217, 0.00293955/step, 0.207989 hours remaining, 209.070312 MB of memory in use. ENERGY: 245280 737.4028 2081.0463 1996.3196 130.8564 -206124.5573 17969.8532 106.9135 0.0000 34244.2880 -148857.8776 299.0639 -183102.1656 -148765.3123 299.6635 152.1724 188.5002 557025.2313 3.1941 3.3392 PRESSURE: 245320 -130.148 130.89 15.1518 71.1242 114.326 91.7269 136.888 -40.0671 83.8386 GPRESSURE: 245320 -47.9825 103.674 15.7952 131.667 90.0166 179.483 74.386 -98.3067 130.542 PRESSAVG: 245320 -160.278 -20.4323 -20.6796 -69.7021 8.28582 50.7039 81.9914 -43.8489 89.2757 GPRESSAVG: 245320 -164.724 -20.8816 -29.5609 -78.8757 10.6989 51.5729 80.6014 -41.518 90.8592 TIMING: 245320 CPU: 743.336, 0.00296129/step Wall: 743.336, 0.00296129/step, 0.209495 hours remaining, 209.070312 MB of memory in use. ENERGY: 245320 715.4404 2114.3051 1994.6630 123.5115 -206203.2615 17934.9701 127.8842 0.0000 34267.1472 -148925.3401 299.2635 -183192.4873 -148829.6288 300.0385 22.6723 57.5253 556881.4146 -20.9054 -21.0555 PRESSURE: 245360 -50.7834 -65.3373 -202.631 -61.1241 195.984 133.554 -61.1232 15.9989 -231.304 GPRESSURE: 245360 -27.1041 -36.9794 -263.113 -95.0077 230.913 145.306 -52.2274 -9.94631 -179.836 PRESSAVG: 245360 -139.275 63.0891 -22.0519 31.6805 85.5271 117.371 124.315 -17.2845 143.536 GPRESSAVG: 245360 -142.046 72.2329 -14.462 36.7244 85.895 104.633 123.025 -21.7411 145.54 TIMING: 245360 CPU: 743.453, 0.0029383/step Wall: 743.453, 0.0029383/step, 0.207836 hours remaining, 209.070312 MB of memory in use. ENERGY: 245360 723.5928 2083.2138 1965.2805 102.0217 -205841.2504 17711.2690 126.8606 0.0000 34154.5678 -148974.4443 298.2803 -183129.0120 -148876.1789 299.5923 -28.7011 7.9909 557860.1921 29.9293 29.7965 PRESSURE: 245400 -6.09602 136.001 -58.1962 171.258 133.547 28.251 16.1104 -2.89309 272.451 GPRESSURE: 245400 77.664 129.341 -30.088 131.438 141.664 -13.6946 14.0634 32.0636 293.074 PRESSAVG: 245400 -3.17068 -23.5865 -112.447 1.6482 117.378 155.208 -4.4475 94.6368 -28.8047 GPRESSAVG: 245400 -1.56882 -29.5748 -107.411 -0.288982 117.809 157.706 -9.27173 101.348 -31.0607 TIMING: 245400 CPU: 743.571, 0.00295234/step Wall: 743.571, 0.00295235/step, 0.208796 hours remaining, 209.070312 MB of memory in use. ENERGY: 245400 700.9209 2091.3342 1952.1527 112.4701 -206239.3936 18016.9686 114.1894 0.0000 34245.5435 -149005.8143 299.0748 -183251.3577 -148903.9415 299.2687 133.3009 170.8009 557835.7660 28.4675 28.3933 PRESSURE: 245440 -175.583 -123.068 101.937 -13.1654 -145.566 96.6082 10.6779 78.3136 -234.338 GPRESSURE: 245440 -128.012 -168.476 105.743 47.9707 -75.3463 36.975 35.6572 105.803 -263.747 PRESSAVG: 245440 -2.8276 -19.1266 101.16 41.4924 121.414 73.571 94.5541 52.3541 3.82986 GPRESSAVG: 245440 4.7119 -29.7882 85.5146 41.0612 117.004 85.9218 96.2643 49.5664 -0.19488 TIMING: 245440 CPU: 743.69, 0.00296304/step Wall: 743.69, 0.00296304/step, 0.20952 hours remaining, 209.070312 MB of memory in use. ENERGY: 245440 741.6718 2024.5863 1972.3588 100.9673 -205723.3372 17455.0274 112.9198 0.0000 34414.4837 -148901.3220 300.5502 -183315.8057 -148797.8774 299.1481 -185.1623 -155.7016 558303.9953 40.8053 40.5070 PRESSURE: 245480 20.3191 -161.273 123.466 -31.4783 16.6238 170.147 -89.8421 234.765 -82.5764 GPRESSURE: 245480 64.8633 -113.219 164.472 -110.06 46.8822 192.086 -156.956 221.824 -59.6914 PRESSAVG: 245480 99.1701 -1.01313 92.5793 141.082 -23.6774 46.9275 -45.6895 56.3845 -143.515 GPRESSAVG: 245480 94.8441 6.36792 115.385 127.122 -24.5898 45.1257 -49.8086 56.0214 -137.462 TIMING: 245480 CPU: 743.806, 0.00290814/step Wall: 743.806, 0.00290814/step, 0.205606 hours remaining, 209.070312 MB of memory in use. ENERGY: 245480 774.0626 2033.2036 1971.3591 110.5562 -206171.9192 17810.8583 123.6908 0.0000 34400.8270 -148947.3617 300.4310 -183348.1887 -148859.3421 299.8498 -15.2112 17.3514 557077.7640 -22.6740 -22.4026 PRESSURE: 245520 236.143 -167.647 249.107 -112.98 65.7453 -88.5432 56.2698 35.7408 -66.6449 GPRESSURE: 245520 234.868 -139.434 252.113 -130.152 110.276 -76.7928 93.8466 -36.9794 -8.8422 PRESSAVG: 245520 75.7033 -115.843 40.0671 -30.0521 -32.9386 -41.6321 -179.72 69.8093 -50.031 GPRESSAVG: 245520 70.5684 -116.877 38.0885 -19.8547 -23.6944 -41.8007 -176.416 67.991 -53.8965 TIMING: 245520 CPU: 743.922, 0.00290058/step Wall: 743.922, 0.00290058/step, 0.205039 hours remaining, 209.070312 MB of memory in use. ENERGY: 245520 727.8694 2067.4083 1984.5062 112.9085 -206347.0199 18000.9954 119.9882 0.0000 34323.2125 -149010.1315 299.7532 -183333.3440 -148917.8337 299.3036 78.4144 112.1008 556829.3831 -2.4221 -2.3408 PRESSURE: 245560 -138.867 55.0624 40.6769 61.284 -250.464 73.9903 -69.7693 112.752 -114.915 GPRESSURE: 245560 -62.1576 41.1011 -62.1932 85.0798 -287.583 90.7181 -40.042 193.623 -58.1648 PRESSAVG: 245560 13.8747 -7.02012 217.678 24.7844 11.689 22.0856 75.8961 102.455 -119.657 GPRESSAVG: 245560 18.9715 -0.56404 206.053 16.9223 7.28635 10.4296 78.6895 104.537 -121.181 TIMING: 245560 CPU: 744.039, 0.00292639/step Wall: 744.039, 0.00292639/step, 0.206831 hours remaining, 209.070312 MB of memory in use. ENERGY: 245560 722.6640 2112.8084 1967.8467 133.2859 -205982.0663 17793.2314 112.3233 0.0000 34075.1040 -149064.8026 297.5864 -183139.9066 -148974.1924 298.7645 -168.0821 -135.9685 557240.9271 -31.3645 -31.6409 PRESSURE: 245600 -15.2099 124.665 -3.24883 94.9825 216.455 156.154 -65.0037 89.3765 -253.477 GPRESSURE: 245600 63.7818 123.828 5.72132 97.3021 203.747 53.3048 -42.051 127.942 -203.863 PRESSAVG: 245600 -33.2511 60.2791 22.5705 44.6071 0.900187 91.3119 -58.0777 75.2323 104.68 GPRESSAVG: 245600 -30.0456 53.449 21.323 57.5175 -0.168608 98.2933 -62.501 74.5098 103.249 TIMING: 245600 CPU: 744.157, 0.00293797/step Wall: 744.157, 0.00293797/step, 0.207616 hours remaining, 209.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 245600 710.8805 2100.3269 1980.5996 115.2294 -206110.9393 17762.1095 117.9561 0.0000 34124.4579 -149199.3794 298.0174 -183323.8373 -149107.7722 298.1930 -17.4105 21.2220 556064.6181 24.1096 24.3450 PRESSURE: 245640 -141.988 80.3819 67.9491 16.2177 -281.183 183.798 43.3094 116.611 -268.504 GPRESSURE: 245640 -143.588 183.601 4.04791 -25.4892 -243.094 187.583 43.894 83.6346 -207.918 PRESSAVG: 245640 -2.53785 23.7501 -35.6667 -29.166 -65.7342 114.189 -79.0274 54.0552 48.1791 GPRESSAVG: 245640 -5.26091 28.8543 -24.697 -37.0578 -66.6585 113.451 -79.5186 54.4544 51.9237 TIMING: 245640 CPU: 744.274, 0.00292885/step Wall: 744.274, 0.00292885/step, 0.206939 hours remaining, 209.070312 MB of memory in use. ENERGY: 245640 712.7069 2133.8625 1962.6500 110.1657 -205850.0993 17503.9144 117.6713 0.0000 34133.1838 -149175.9448 298.0936 -183309.1286 -149076.2959 298.5419 -230.5581 -198.2000 556491.4842 -6.6977 -6.6652 PRESSURE: 245680 -423.857 -111.454 34.9508 -127.774 5.6702 70.5146 59.522 -20.3206 -566.363 GPRESSURE: 245680 -394.14 -212.406 83.2518 -127.662 38.376 110.899 -56.5225 31.7028 -530.231 PRESSAVG: 245680 -113.139 113.271 -93.646 74.1678 116.202 41.2801 -89.7307 -45.8487 -33.6969 GPRESSAVG: 245680 -112.035 104.835 -101.896 73.9052 120.913 40.8922 -84.2145 -42.124 -41.3919 TIMING: 245680 CPU: 744.394, 0.00300264/step Wall: 744.394, 0.00300264/step, 0.21212 hours remaining, 209.070312 MB of memory in use. ENERGY: 245680 750.4682 2055.2598 1958.7663 110.9840 -205778.0422 17268.4342 120.8763 0.0000 34321.4435 -149191.8099 299.7377 -183513.2534 -149092.8054 299.1097 -328.1832 -295.3315 556355.5169 -10.2116 -10.8381 PRESSURE: 245720 -174.671 -41.8966 5.63104 -13.0855 17.2379 37.983 64.6874 -8.8185 6.60584 GPRESSURE: 245720 -182.753 -41.827 -83.1134 -27.0802 86.8074 34.9197 123.146 -72.619 47.7189 PRESSAVG: 245720 -15.9887 -94.973 -50.0269 -91.5269 49.2557 55.8921 -12.4256 5.82382 -59.3153 GPRESSAVG: 245720 -19.8003 -91.1036 -44.3044 -83.6513 46.4797 48.0231 -15.8733 12.6452 -51.9172 TIMING: 245720 CPU: 744.512, 0.0029591/step Wall: 744.512, 0.0029591/step, 0.209011 hours remaining, 209.070312 MB of memory in use. ENERGY: 245720 734.5928 2062.1985 1980.3451 111.3121 -206010.0625 17602.9612 105.9246 0.0000 34166.5876 -149246.1406 298.3853 -183412.7282 -149151.6090 299.2221 -50.2758 -16.0756 555963.4460 -8.6828 -8.4126 PRESSURE: 245760 -111.875 -173.901 -73.4678 -155.881 -176.989 45.038 -37.7282 -30.1416 91.3996 GPRESSURE: 245760 -48.387 -117.365 -103.627 -72.1744 -141.783 61.6911 -66.9552 3.11077 93.7971 PRESSAVG: 245760 -44.9826 -84.7575 -58.5347 -55.3812 48.5573 91.5104 -1.35484 27.1847 -22.4795 GPRESSAVG: 245760 -45.025 -75.5511 -62.9072 -59.7911 45.7166 95.6025 3.01172 19.2008 -20.5418 TIMING: 245760 CPU: 744.629, 0.00291073/step Wall: 744.629, 0.00291073/step, 0.205562 hours remaining, 209.070312 MB of memory in use. ENERGY: 245760 725.6965 2073.7176 1977.3333 98.1542 -206226.8058 17676.1015 111.0020 0.0000 34213.6085 -149351.1922 298.7960 -183564.8007 -149257.1376 298.9212 -65.8217 -32.1242 555798.8301 -6.3016 -6.6167 PRESSURE: 245800 125.195 -162.828 80.6958 -137.684 -245.717 -84.5431 106.765 -88.0928 218.508 GPRESSURE: 245800 187.048 -87.2189 -6.92262 -57.6723 -231.601 -87.4437 148.223 -161.43 238.153 PRESSAVG: 245800 44.2358 -89.269 -34.2206 -57.8777 -86.0768 20.5219 -7.52085 -25.6767 -12.4141 GPRESSAVG: 245800 43.4321 -86.425 -31.0314 -58.6552 -82.5832 22.9842 -11.4847 -25.7778 -15.1461 TIMING: 245800 CPU: 744.747, 0.0029448/step Wall: 744.747, 0.0029448/step, 0.207936 hours remaining, 209.070312 MB of memory in use. ENERGY: 245800 755.4822 2144.3629 1976.0365 101.3552 -206394.5985 17743.2668 126.3156 0.0000 34160.4265 -149387.3529 298.3315 -183547.7794 -149286.2621 298.5687 32.6623 64.5333 554574.2433 -18.0850 -18.0991 PRESSURE: 245840 -116.634 -32.7706 -226.244 -44.589 168.799 -113.368 -177.578 -53.8531 -101.442 GPRESSURE: 245840 -52.73 -22.0934 -282.202 -23.134 208.977 -70.6912 -146.287 21.6863 -108.236 PRESSAVG: 245840 181.233 56.7207 -35.401 53.6072 102.566 -106.46 8.16333 -58.3748 -44.7411 GPRESSAVG: 245840 185.155 48.0717 -44.8235 57.6672 99.9821 -104.852 16.7855 -67.0205 -46.8524 TIMING: 245840 CPU: 744.863, 0.00290695/step Wall: 744.863, 0.00290695/step, 0.205231 hours remaining, 209.070312 MB of memory in use. ENERGY: 245840 725.1110 2127.9836 1976.4144 107.7687 -206255.2372 17606.4809 115.5484 0.0000 34188.1316 -149407.7986 298.5735 -183595.9302 -149315.5680 298.6003 -16.4258 16.0037 555029.0938 79.6859 79.4284 PRESSURE: 245880 126.716 -30.6877 26.5904 59.7523 114.393 10.4831 24.425 30.0475 134.476 GPRESSURE: 245880 185.707 13.8432 -37.1744 2.21342 132.377 13.6142 -20.8265 -28.7589 150.788 PRESSAVG: 245880 29.004 -50.344 -56.0916 -16.0326 26.9315 -85.0521 -22.9946 -52.1257 1.21724 GPRESSAVG: 245880 27.2289 -54.6576 -47.6689 -14.1358 35.7091 -87.717 -27.7639 -35.0706 -5.67581 TIMING: 245880 CPU: 744.979, 0.00290372/step Wall: 744.979, 0.00290372/step, 0.204971 hours remaining, 209.070312 MB of memory in use. ENERGY: 245880 749.3268 2103.4846 1937.0786 106.1454 -206499.2525 17931.5919 107.8675 0.0000 34220.2897 -149343.4679 298.8543 -183563.7576 -149242.9364 298.6092 125.1949 156.2904 554606.1710 19.0509 19.0874 PRESSURE: 245920 -206.79 -28.5226 29.5201 84.2366 -95.9835 -160.286 11.9561 -158.565 -187.998 GPRESSURE: 245920 -173.112 29.9075 96.2152 86.8649 -34.391 -127.324 -20.8849 -114.234 -184.129 PRESSAVG: 245920 -23.1842 -119.638 3.30704 -9.57799 24.7105 -86.2498 -10.7049 -88.3039 70.4505 GPRESSAVG: 245920 -24.1031 -111.289 2.47282 -13.4047 17.1937 -86.3375 -6.52777 -99.9673 78.6868 TIMING: 245920 CPU: 745.098, 0.00297447/step Wall: 745.098, 0.00297447/step, 0.209931 hours remaining, 209.070312 MB of memory in use. ENERGY: 245920 744.2752 2082.6410 1960.0988 107.4517 -206028.8109 17544.0124 127.9255 0.0000 34139.5475 -149322.8586 298.1492 -183462.4061 -149227.5302 299.0312 -163.5904 -130.5440 555161.2686 23.9923 23.9258 PRESSURE: 245960 219.812 93.3734 -5.88722 135.754 -86.5504 -210.778 -36.9613 -122.724 20.101 GPRESSURE: 245960 263.939 82.7083 36.4691 66.8372 5.66847 -205.349 -74.5156 -170.787 0.28469 PRESSAVG: 245960 25.9807 -2.53417 -33.3707 71.051 -34.5013 -117.192 -54.3353 -63.8122 -1.83641 GPRESSAVG: 245960 20.9864 -3.54768 -38.7388 70.406 -27.4567 -111.842 -54.9455 -63.5082 -2.69093 TIMING: 245960 CPU: 745.217, 0.00297758/step Wall: 745.217, 0.00297758/step, 0.210118 hours remaining, 209.070312 MB of memory in use. ENERGY: 245960 754.5477 2061.0800 1979.7103 112.0486 -206757.7150 18091.8236 131.3365 0.0000 34307.6540 -149319.5143 299.6173 -183627.1684 -149221.2447 299.2996 51.1209 89.9642 554337.7734 -3.4523 -3.0537 PRESSURE: 246000 -358.937 18.0075 -29.8023 65.2574 -153.339 -197.642 -20.7761 -87.2383 -417.161 GPRESSURE: 246000 -308.269 71.9386 25.1967 -48.5921 -179.17 -279.528 69.0528 -132.524 -337.995 PRESSAVG: 246000 -40.0749 -30.8042 16.0059 28.4696 78.587 -254.381 -4.1738 -149.989 4.03934 GPRESSAVG: 246000 -34.79 -31.0101 20.9757 27.1073 67.871 -253.27 -8.15211 -143.295 9.35159 TIMING: 246000 CPU: 745.336, 0.00297226/step Wall: 745.336, 0.00297225/step, 0.209709 hours remaining, 209.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 246000 769.6087 2097.4851 1947.3965 129.9589 -206116.7892 17567.5271 120.6281 0.0000 34116.2005 -149367.9843 297.9453 -183484.1848 -149263.9254 298.7404 -309.8123 -275.1444 555646.6195 14.1838 14.1442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 246000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 246000 WRITING COORDINATES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 246000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 246040 -167.565 85.0256 11.8818 71.7118 -322.563 -131.93 -9.68739 -123.339 -287.635 GPRESSURE: 246040 -158.855 -18.8113 20.3341 7.70243 -261.289 -189.355 -36.7733 16.3222 -255.127 PRESSAVG: 246040 28.1046 108.336 -94.2551 128.261 -56.1889 -126.484 -105.24 -66.6153 -15.6773 GPRESSAVG: 246040 26.3812 105.689 -99.2406 126.168 -46.316 -136.27 -99.7104 -71.0905 -22.9306 TIMING: 246040 CPU: 745.471, 0.00336448/step Wall: 745.471, 0.00336448/step, 0.237346 hours remaining, 209.070312 MB of memory in use. ENERGY: 246040 693.2474 2088.0960 1966.3909 119.1336 -206252.2664 17483.8957 113.9994 0.0000 34391.4500 -149396.0534 300.3491 -183787.5034 -149302.3784 299.2556 -259.2542 -225.0904 556179.3531 -14.5872 -14.2885 PRESSURE: 246080 -122.09 87.1184 -14.5702 64.6874 -27.4906 -175.909 19.4501 -158.615 -32.1441 GPRESSURE: 246080 -29.3204 28.557 -20.4345 25.0584 -27.4963 -141.45 23.2251 -118.402 -36.6906 PRESSAVG: 246080 85.2912 78.039 40.6163 52.659 -24.2782 -84.1487 46.7266 -72.9331 -152.491 GPRESSAVG: 246080 94.0126 81.7757 42.9279 57.1836 -32.5623 -85.7629 39.2401 -67.3233 -153.588 TIMING: 246080 CPU: 745.587, 0.00291319/step Wall: 745.587, 0.00291319/step, 0.205477 hours remaining, 209.070312 MB of memory in use. ENERGY: 246080 740.4373 2085.1170 1969.6670 111.4756 -206389.8663 17807.3221 119.1373 0.0000 34156.0683 -149400.6416 298.2934 -183556.7100 -149303.3401 298.9213 -60.5750 -31.1691 555729.1085 -30.4927 -30.7126 PRESSURE: 246120 -262.734 102.952 -47 53.3826 -194.531 48.6004 73.4695 48.7891 -289.468 GPRESSURE: 246120 -178.935 46.5468 -90.3408 79.3511 -173.377 86.4995 21.0603 1.12327 -296.301 PRESSAVG: 246120 56.9275 57.6676 -77.9053 26.2614 98.2344 -53.308 10.4076 -39.0712 -79.6297 GPRESSAVG: 246120 50.6599 53.6809 -80.8728 28.8004 102.874 -55.7082 9.27241 -42.7285 -77.869 TIMING: 246120 CPU: 745.705, 0.00295281/step Wall: 745.705, 0.00295281/step, 0.208239 hours remaining, 209.070312 MB of memory in use. ENERGY: 246120 755.4143 2036.9206 1951.9617 111.3977 -205883.8743 17434.5430 115.5014 0.0000 34154.8401 -149323.2954 298.2827 -183478.1356 -149226.6611 297.9856 -248.9108 -216.2042 556768.2460 25.1774 25.2217 PRESSURE: 246160 -301.614 42.1908 143.914 -21.9988 -30.0137 49.6596 179.552 82.1976 113.993 GPRESSURE: 246160 -233.491 21.5901 138.269 32.3187 -16.5669 161.92 116.719 25.8734 141.585 PRESSAVG: 246160 -107.645 130.206 -30.5656 67.6658 33.7539 61.31 52.3618 86.4983 -17.6199 GPRESSAVG: 246160 -104.064 124.167 -29.9267 65.0909 24.1671 58.2244 58.5753 92.9012 -11.5914 TIMING: 246160 CPU: 745.824, 0.00296618/step Wall: 745.824, 0.00296618/step, 0.209149 hours remaining, 209.070312 MB of memory in use. ENERGY: 246160 722.8680 2052.6859 1961.0162 105.5340 -206016.6862 17683.6262 115.0952 0.0000 34063.4500 -149312.4106 297.4846 -183375.8607 -149214.3899 297.3494 -72.5450 -36.1577 556340.1945 -30.5037 -30.4961 PRESSURE: 246200 -166.695 109.375 -144.086 37.6209 -401.088 184.534 -118.461 292.828 -310.461 GPRESSURE: 246200 -166.103 60.4779 -137.937 51.3222 -341.622 103.648 -91.0847 302.911 -269.929 PRESSAVG: 246200 76.9628 -3.40444 -59.9585 -65.3853 -44.4809 62.5608 -35.6925 109.491 49.4131 GPRESSAVG: 246200 69.8428 6.7411 -65.4462 -73.3328 -34.0752 68.5131 -28.0217 103.455 46.183 TIMING: 246200 CPU: 745.943, 0.00297282/step Wall: 745.943, 0.00297282/step, 0.209584 hours remaining, 209.070312 MB of memory in use. ENERGY: 246200 761.6923 2102.2387 1940.1257 112.6187 -205725.3473 17316.4729 109.8852 0.0000 34014.4503 -149367.8634 297.0567 -183382.3137 -149268.3893 297.6560 -292.7480 -259.2177 556593.2441 27.2983 27.3169 PRESSURE: 246240 -207.505 -10.2287 88.5207 -40.3201 -262.966 145.184 76.277 318.436 -31.5831 GPRESSURE: 246240 -136.422 23.0655 197.802 -45.8428 -207.643 175.361 64.5339 308.038 -56.0905 PRESSAVG: 246240 -96.8626 38.8481 -90.7293 -24.3949 7.95323 25.0804 -72.2919 179.904 68.0983 GPRESSAVG: 246240 -92.3873 40.6315 -85.6177 -21.4993 4.42814 34.8883 -84.072 175.01 68.0548 TIMING: 246240 CPU: 746.062, 0.00297267/step Wall: 746.062, 0.00297267/step, 0.20954 hours remaining, 209.070312 MB of memory in use. ENERGY: 246240 727.8165 2075.8733 1993.2580 118.2964 -206022.5296 17562.4875 117.3336 0.0000 34126.2156 -149301.2487 298.0327 -183427.4643 -149206.0313 297.9825 -167.3512 -133.3854 555273.4829 -6.9370 -6.6348 PRESSURE: 246280 64.9922 -220.811 99.4785 -270.16 -157.306 1.61549 -54.1773 139.064 -254.343 GPRESSURE: 246280 160.646 -303.293 176.529 -213.645 -153.417 24.5643 -49.0564 78.933 -249.467 PRESSAVG: 246280 69.9811 37.5804 25.6012 6.85075 -139.906 36.8686 -65.5367 201.92 -117.452 GPRESSAVG: 246280 72.0182 38.4761 25.648 7.75678 -137.228 33.5747 -67.8962 201.948 -120.935 TIMING: 246280 CPU: 746.181, 0.00298688/step Wall: 746.181, 0.00298688/step, 0.210509 hours remaining, 209.070312 MB of memory in use. ENERGY: 246280 693.8022 2057.3744 1974.7453 112.9401 -205827.6078 17492.7389 112.8233 0.0000 34100.1197 -149283.0640 297.8048 -183383.1837 -149177.1941 298.9728 -115.5524 -80.7459 555634.6905 -62.4590 -62.0484 PRESSURE: 246320 -83.4227 53.9288 51.7745 3.7804 26.3496 -64.8318 -88.3446 -7.43063 303.73 GPRESSURE: 246320 9.63186 70.3502 101.276 -86.9214 83.5288 4.87318 -110.564 19.7589 255.452 PRESSAVG: 246320 -44.7872 -126.262 -1.85716 -184.43 3.24299 -10.2093 -163.8 84.6814 71.7751 GPRESSAVG: 246320 -41.0956 -128.061 5.35489 -191.38 3.21282 -3.53654 -163.695 83.7541 68.0526 TIMING: 246320 CPU: 746.3, 0.00295743/step Wall: 746.3, 0.00295743/step, 0.208401 hours remaining, 209.070312 MB of memory in use. ENERGY: 246320 689.4749 2093.6491 1963.1189 104.4674 -205940.2707 17593.4755 103.1756 0.0000 34121.9491 -149270.9601 297.9955 -183392.9093 -149175.9409 298.5408 82.2188 116.2042 554931.5276 10.0769 10.0566 PRESSURE: 246360 -111.793 90.5206 -49.9338 58.9714 40.1657 37.8187 -152.11 -48.1319 61.2659 GPRESSURE: 246360 -60.9392 23.2935 -80.0741 112.674 47.2149 97.3077 -116.885 -87.6998 102.373 PRESSAVG: 246360 -49.9689 -9.44366 82.5465 -45.4617 9.28633 -21.7383 -43.2328 -24.9331 2.29676 GPRESSAVG: 246360 -54.8137 -5.39507 78.0046 -42.5313 7.37492 -28.1582 -44.8194 -23.4984 8.74215 TIMING: 246360 CPU: 746.418, 0.00295345/step Wall: 746.418, 0.00295345/step, 0.208087 hours remaining, 209.070312 MB of memory in use. ENERGY: 246360 726.9747 2029.2815 1965.5744 97.7186 -206185.1369 17665.1694 104.1722 0.0000 34367.0236 -149229.2225 300.1358 -183596.2461 -149127.9228 298.7885 -3.4539 29.5497 555434.2761 -12.7953 -12.8989 PRESSURE: 246400 438.802 -99.8258 23.4909 -150.005 132.582 149.48 -20.9577 -89.7278 156.498 GPRESSURE: 246400 412.475 -52.6091 68.5128 -139.004 216.605 179.171 -37.0653 -3.49377 195.989 PRESSAVG: 246400 2.37634 9.26908 -41.3684 -27.7215 22.8589 108.548 -114.931 -61.7824 -35.0588 GPRESSAVG: 246400 2.52341 6.98565 -32.5723 -28.1604 26.2296 108.367 -106.912 -61.3889 -38.4276 TIMING: 246400 CPU: 746.537, 0.00298807/step Wall: 746.537, 0.00298807/step, 0.210493 hours remaining, 209.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 246400 758.0177 2075.1842 1972.3987 125.9763 -206599.8371 18223.4146 112.7697 0.0000 34086.7417 -149245.3341 297.6880 -183332.0758 -149148.3774 298.9632 242.6272 275.0230 555297.2082 -3.2745 -3.2249 PRESSURE: 246440 -63.3779 0.596317 54.5289 -34.4245 -13.1612 334.966 113.332 104.559 -146.81 GPRESSURE: 246440 -35.4135 -42.2311 48.1925 -23.0819 -42.4181 320.962 14.2837 79.7512 -57.8558 PRESSAVG: 246440 150.691 -68.1865 -73.7212 -116.213 13.9186 113.358 -80.753 -123.789 28.3852 GPRESSAVG: 246440 146.711 -75.0925 -97.2991 -100.811 9.78525 114.964 -77.7463 -123.674 35.1502 TIMING: 246440 CPU: 746.656, 0.00296388/step Wall: 746.656, 0.00296388/step, 0.208756 hours remaining, 209.070312 MB of memory in use. ENERGY: 246440 744.7851 2094.5386 1997.4269 112.6398 -206275.9586 17822.6667 116.9223 0.0000 34096.6701 -149290.3091 297.7747 -183386.9792 -149182.5287 299.0464 -74.4497 -45.2291 556491.8759 64.3316 63.8822 PRESSURE: 246480 -294.086 121.285 -124.991 115.132 89.7252 127.25 -32.6959 -14.9125 -177.724 GPRESSURE: 246480 -269.716 108.816 -103.178 103.516 113.127 165.357 6.56853 -5.86838 -122.803 PRESSAVG: 246480 -134.938 82.6888 -29.1493 65.3533 57.9599 149.958 45.5689 -50.2708 31.0919 GPRESSAVG: 246480 -137.7 83.4433 -4.28051 53.0017 63.8241 146.981 36.1942 -47.5457 27.9038 TIMING: 246480 CPU: 746.775, 0.00297828/step Wall: 746.775, 0.00297828/step, 0.209737 hours remaining, 209.070312 MB of memory in use. ENERGY: 246480 714.6637 2023.1031 1987.1355 115.4827 -206043.8087 17534.6154 108.9121 0.0000 34268.2040 -149291.6922 299.2727 -183559.8962 -149184.2470 297.3835 -127.3616 -93.1305 556747.0742 -15.2954 -15.3239 PRESSURE: 246520 6.92925 59.3073 -43.2965 27.214 17.4149 121.883 20.3857 108.39 -37.2197 GPRESSURE: 246520 38.8176 44.4985 -71.2458 1.65182 25.1667 64.6494 -11.5376 98.799 23.2901 PRESSAVG: 246520 42.1284 -33.6974 -137.19 -51.5852 -74.6241 85.5139 -36.8809 11.6008 -5.71279 GPRESSAVG: 246520 42.1971 -28.2096 -149.835 -53.8814 -73.9786 90.6771 -32.8248 1.23635 -5.97608 TIMING: 246520 CPU: 746.894, 0.00297058/step Wall: 746.894, 0.00297058/step, 0.209162 hours remaining, 209.070312 MB of memory in use. ENERGY: 246520 762.8361 2027.7115 1994.7215 128.3503 -206059.8159 17817.8586 118.0943 0.0000 33932.0884 -149278.1553 296.3374 -183210.2437 -149185.4494 298.1887 -4.2918 29.0915 555924.1320 -12.7362 -12.5859 PRESSURE: 246560 -137.065 -115.05 -1.56357 -107.64 -324.666 110.158 13.8535 130.771 -128.968 GPRESSURE: 246560 -99.4236 -147.492 34.8584 -70.0815 -202.778 160.311 -57.1647 120.909 -175.96 PRESSAVG: 246560 22.2729 -27.0244 48.1654 -45.1897 20.2127 -69.0741 83.8332 -50.8574 -18.0449 GPRESSAVG: 246560 27.8592 -26.2118 39.9035 -41.3122 18.5531 -72.1576 75.3828 -38.7911 -23.2813 TIMING: 246560 CPU: 747.011, 0.00292476/step Wall: 747.011, 0.00292476/step, 0.205903 hours remaining, 209.070312 MB of memory in use. ENERGY: 246560 773.0540 2083.2222 1978.1207 109.2545 -206067.9497 17550.1199 123.7904 0.0000 34093.7480 -149356.6401 297.7492 -183450.3881 -149260.0478 298.0201 -196.8995 -159.3873 555624.1292 8.1469 7.7103 PRESSURE: 246600 120.145 -26.9798 180.216 -93.3963 -172.225 99.6262 80.1363 95.5759 -115.581 GPRESSURE: 246600 134.195 -31.3673 177.077 -29.9686 -155.732 119.694 -39.9621 82.7425 -46.5092 PRESSAVG: 246600 44.0687 -13.3525 -29.3288 -28.9572 -12.3491 111.007 -66.2711 124.297 -100.568 GPRESSAVG: 246600 42.7189 -22.5345 -16.2468 -20.1487 -18.1775 110.075 -66.5357 114.092 -93.2356 TIMING: 246600 CPU: 747.13, 0.00299265/step Wall: 747.13, 0.00299265/step, 0.210649 hours remaining, 209.070312 MB of memory in use. ENERGY: 246600 723.1991 2134.0135 1967.0356 115.3500 -206356.0725 17727.5841 113.4596 0.0000 34207.5424 -149367.8882 298.7430 -183575.4306 -149275.6782 298.6237 -55.8869 -22.6820 555730.3538 -22.9495 -22.8981 PRESSURE: 246640 89.954 131.948 264.97 -2.55945 14.8255 227.889 67.371 139.819 7.99813 GPRESSURE: 246640 52.3989 203.553 251.507 17.0615 68.1033 140.404 75.0986 258.566 83.9254 PRESSAVG: 246640 125.334 94.3514 158.283 -15.3051 24.5668 46.6708 1.04857 17.7606 -23.254 GPRESSAVG: 246640 123.318 96.3372 154.966 -18.9964 25.0367 40.3077 6.4585 30.8855 -22.7717 TIMING: 246640 CPU: 747.248, 0.00295105/step Wall: 747.248, 0.00295105/step, 0.207688 hours remaining, 209.070312 MB of memory in use. ENERGY: 246640 746.3527 2124.7265 1979.5449 123.4433 -206714.5726 18063.8322 117.3037 0.0000 34216.7995 -149342.5697 298.8238 -183559.3693 -149244.1081 299.4126 37.5925 68.1425 555556.1131 42.2156 41.8609 PRESSURE: 246680 -57.1397 -114.572 238.21 -276.488 256.614 294.27 144.79 116.31 309.067 GPRESSURE: 246680 -14.6124 -31.0228 221.208 -326.745 319.113 308.242 132.255 27.3178 307.512 PRESSAVG: 246680 -16.6383 28.6935 206.442 -124.725 107.632 77.8359 39.6821 -66.5073 -48.5035 GPRESSAVG: 246680 -14.2084 26.5669 208.876 -135.249 111.649 74.5381 34.1491 -67.2955 -54.3002 TIMING: 246680 CPU: 747.367, 0.00297158/step Wall: 747.367, 0.00297157/step, 0.2091 hours remaining, 209.070312 MB of memory in use. ENERGY: 246680 753.0262 2068.4283 1967.7670 114.7191 -206844.6257 18222.0582 115.1285 0.0000 34263.0344 -149340.4640 299.2276 -183603.4983 -149246.9967 298.4460 169.5137 204.0041 554125.2805 14.1634 14.3803 PRESSURE: 246720 -81.4269 232.717 -24.6693 90.5084 -102.936 167.788 10.5346 21.8272 -490.066 GPRESSURE: 246720 -2.08415 266.065 -42.878 47.3331 -92.0724 129.891 -18.2401 -4.06626 -492.978 PRESSAVG: 246720 74.0809 107.594 42.0361 -55.7711 72.2026 252.235 31.97 88.0369 -99.2163 GPRESSAVG: 246720 75.9999 113.689 46.4156 -50.7942 73.2833 257.064 35.0256 77.734 -102.309 TIMING: 246720 CPU: 747.482, 0.00287947/step Wall: 747.482, 0.00287947/step, 0.202587 hours remaining, 209.070312 MB of memory in use. ENERGY: 246720 756.5688 2135.1622 1945.7856 121.3367 -206469.8599 17797.3866 111.8032 0.0000 34393.6254 -149208.1914 300.3681 -183601.8169 -149115.8717 299.0125 -224.8095 -195.7116 554986.2073 15.6890 15.6579 PRESSURE: 246760 -144.566 120.412 -64.9806 44.9382 241.545 70.9135 -11.7357 -0.240211 -338.487 GPRESSURE: 246760 -86.3074 165.571 -112.876 60.1603 230.751 171.16 9.62336 -0.243979 -272.083 PRESSAVG: 246760 5.39798 75.7715 -85.2486 -28.4416 82.8034 17.8253 -23.4089 -96.7728 -218.283 GPRESSAVG: 246760 1.3297 72.9411 -86.7997 -28.5981 86.8482 28.4419 -17.1358 -95.5715 -216.364 TIMING: 246760 CPU: 747.598, 0.00288392/step Wall: 747.598, 0.00288392/step, 0.202868 hours remaining, 209.070312 MB of memory in use. ENERGY: 246760 738.4290 2126.8036 1956.6459 108.1668 -206079.4486 17656.1002 115.5667 0.0000 34160.0408 -149217.6955 298.3281 -183377.7363 -149123.2475 299.0269 -80.5028 -42.5466 555484.3367 -43.3607 -42.7287 PRESSURE: 246800 7.89566 60.6016 -192.361 80.1442 18.026 27.3267 -127.457 62.1721 36.4913 GPRESSURE: 246800 84.6945 73.6115 -239.203 63.9004 42.4515 4.79216 -108.123 30.6924 41.7131 PRESSAVG: 246800 -44.4014 11.5405 -178.403 -12.3161 60.5734 36.6397 -119.936 29.9466 -143.118 GPRESSAVG: 246800 -47.6402 23.1959 -182.144 -23.972 56.1238 33.9422 -122.148 26.1487 -134.148 TIMING: 246800 CPU: 747.714, 0.00290358/step Wall: 747.714, 0.00290358/step, 0.204218 hours remaining, 209.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 246800 692.8244 2010.2490 1988.3933 130.3839 -206225.1387 17708.2598 116.6332 0.0000 34398.0858 -149180.3092 300.4070 -183578.3950 -149083.4261 298.8999 20.8043 56.2864 556360.4036 -42.3152 -41.8880 PRESSURE: 246840 -359.816 207.501 -44.6193 241.462 259.087 -153.942 -35.4194 -117.847 -81.4876 GPRESSURE: 246840 -312.015 223.646 -74.3705 237.381 269.881 -139.873 -22.4739 -173.216 -34.1103 PRESSAVG: 246840 -74.197 104.03 -90.8175 126.609 25.2655 -161.107 -39.7583 -109.222 -92.2653 GPRESSAVG: 246840 -70.4676 89.349 -90.6358 143.286 28.3138 -166.09 -39.0261 -100.115 -99.2073 TIMING: 246840 CPU: 747.831, 0.00292788/step Wall: 747.831, 0.00292788/step, 0.205895 hours remaining, 209.070312 MB of memory in use. ENERGY: 246840 747.5392 2023.4448 1994.0528 116.2433 -206147.9933 17860.2344 112.9852 0.0000 34200.9521 -149092.5416 298.6854 -183293.4937 -148994.9156 298.5510 -60.7388 -25.4148 556152.9694 -47.0656 -47.1204 PRESSURE: 246880 30.5777 -43.6453 43.1607 45.9741 -51.9831 54.8491 -59.5787 45.1391 -331.076 GPRESSURE: 246880 77.8417 -7.35869 -20.1183 121.012 -28.9975 -12.6766 11.6917 81.6135 -297.373 PRESSAVG: 246880 -13.8612 81.4446 3.46465 138.983 23.4699 14.4546 -47.3023 19.6794 -14.9622 GPRESSAVG: 246880 -15.3095 82.3576 -3.70238 131.962 12.1629 17.9789 -46.7194 24.0705 -2.8139 TIMING: 246880 CPU: 747.949, 0.00295271/step Wall: 747.949, 0.00295271/step, 0.207608 hours remaining, 209.070312 MB of memory in use. ENERGY: 246880 718.9022 2043.8170 1987.5397 114.3793 -205925.4932 17774.3435 120.4415 0.0000 34121.2169 -149044.8530 297.9891 -183166.0700 -148946.9953 298.2645 -117.4937 -82.8430 557421.8835 -1.7845 -1.9868 PRESSURE: 246920 189.014 182.273 68.2749 257.088 3.71782 -90.4382 61.7518 -61.4527 8.55557 GPRESSURE: 246920 246.172 46.1756 7.02192 422.444 -14.281 -107.161 30.3567 -55.8478 64.3701 PRESSAVG: 246920 35.0201 10.4045 75.318 94.9897 87.0875 -20.5794 1.79225 -3.96322 -37.9135 GPRESSAVG: 246920 33.5429 17.3585 82.0729 96.5329 98.5594 -22.6254 -8.65904 -8.16353 -46.7527 TIMING: 246920 CPU: 748.069, 0.00298655/step Wall: 748.069, 0.00298655/step, 0.209954 hours remaining, 209.070312 MB of memory in use. ENERGY: 246920 722.9009 2054.6531 2003.0011 116.1789 -206339.2900 18148.3660 113.5755 0.0000 34115.6805 -149064.9341 297.9407 -183180.6146 -148969.0296 298.3298 67.0959 98.7535 556916.1611 28.0647 28.4499 PRESSURE: 246960 24.3174 -133.242 106.101 -96.2836 -60.9469 -27.1601 82.3659 36.1199 -167.27 GPRESSURE: 246960 45.4336 -206.667 55.77 -29.2921 -66.069 -89.1628 72.8809 82.4874 -76.0371 PRESSAVG: 246960 4.75856 121.12 -53.473 179.24 -18.8642 -84.8329 -57.0938 -50.9975 -43.6252 GPRESSAVG: 246960 5.81507 127.482 -50.1679 174.923 -23.69 -87.3387 -56.4498 -52.5228 -38.9324 TIMING: 246960 CPU: 748.189, 0.00300936/step Wall: 748.189, 0.00300936/step, 0.211525 hours remaining, 209.070312 MB of memory in use. ENERGY: 246960 715.3125 2066.9657 2000.0730 112.4646 -206132.0740 17785.2314 122.0082 0.0000 34243.1175 -149086.9010 299.0537 -183330.0186 -148982.9965 299.2058 -67.9664 -32.2241 556945.7411 -19.2436 -18.9358 PRESSURE: 247000 36.1644 -95.2978 -57.7452 -90.8487 13.2803 137.641 -28.4145 214.63 -94.2869 GPRESSURE: 247000 11.6767 -124.209 -10.1896 -107.154 69.5968 69.3898 -6.1366 307.641 -19.3272 PRESSAVG: 247000 5.01073 -135.868 58.0553 -115.844 183.717 -37.8081 66.7909 25.617 -130.089 GPRESSAVG: 247000 6.04535 -147.443 65.3889 -118.965 183.251 -33.8241 75.1978 18.3599 -129.862 TIMING: 247000 CPU: 748.309, 0.00299247/step Wall: 748.309, 0.00299246/step, 0.210304 hours remaining, 209.070312 MB of memory in use. ENERGY: 247000 740.2082 2055.2678 1969.5827 110.6583 -205787.6537 17617.6370 117.2864 0.0000 34129.6715 -149047.3418 298.0629 -183177.0134 -148945.5852 298.3511 -14.9474 20.6487 556945.0265 19.5463 19.8112 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 247000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 247000 WRITING COORDINATES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 247000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 247040 -100.505 -199.02 133.405 -213.774 -139.968 42.5275 97.481 79.378 -90.4906 GPRESSURE: 247040 -69.7313 -268.086 80.7435 -181.419 -112.787 64.9978 74.952 33.1853 -44.2038 PRESSAVG: 247040 141.579 -85.8927 -52.2428 -96.0226 -133.485 -125.537 -42.4086 -54.3728 7.19678 GPRESSAVG: 247040 143.141 -77.1213 -57.8253 -92.8441 -131.849 -126.852 -38.0442 -46.3324 4.51111 TIMING: 247040 CPU: 748.516, 0.00518752/step Wall: 748.516, 0.00518752/step, 0.36451 hours remaining, 209.070312 MB of memory in use. ENERGY: 247040 696.4572 2156.9509 1970.1698 112.2314 -205932.0573 17653.5601 120.6473 0.0000 34072.0688 -149149.9720 297.5599 -183222.0407 -149056.0414 298.4532 -110.3212 -75.5742 557346.7639 5.0967 5.2678 PRESSURE: 247080 -54.0411 -186.766 -68.3781 -202.864 -180.682 -42.3681 -143.947 -95.5937 -149.636 GPRESSURE: 247080 -13.7198 -249.376 -130.353 -199.847 -105.354 70.771 -125.217 -201.939 -150.856 PRESSAVG: 247080 17.9375 -124.506 48.0759 -137.291 -119.422 -32.6953 -20.2119 -52.6912 96.8162 GPRESSAVG: 247080 23.7105 -128.76 47.3276 -133.402 -116.565 -29.8998 -22.3484 -44.6755 89.3204 TIMING: 247080 CPU: 748.635, 0.00295863/step Wall: 748.635, 0.00295863/step, 0.20786 hours remaining, 209.070312 MB of memory in use. ENERGY: 247080 736.3794 2101.4725 1976.5900 118.3302 -205855.9920 17529.8130 121.8502 0.0000 34096.2217 -149175.3350 297.7708 -183271.5567 -149082.6767 298.9393 -128.1197 -89.9767 556986.3741 -1.5560 -1.1779 PRESSURE: 247120 -60.4704 0.69181 65.1721 -12.8762 -79.2091 12.8882 34.2711 -99.0542 -23.0689 GPRESSURE: 247120 9.5508 -53.104 12.1295 28.8114 -85.3259 50.7375 8.35234 -91.0713 13.1724 PRESSAVG: 247120 72.3086 -50.2649 134.125 -73.0922 -10.6756 16.7245 76.0355 -87.888 -62.4859 GPRESSAVG: 247120 71.8415 -52.3997 127.438 -76.6757 -14.355 16.792 78.8901 -101.162 -57.9012 TIMING: 247120 CPU: 748.751, 0.00290734/step Wall: 748.751, 0.00290735/step, 0.204225 hours remaining, 209.070312 MB of memory in use. ENERGY: 247120 742.9908 2065.6442 1983.8309 122.0708 -206259.4756 17778.7695 122.0077 0.0000 34268.6686 -149175.4930 299.2768 -183444.1615 -149072.0364 298.4274 -54.2495 -20.8676 556745.1193 -0.2843 -0.1382 PRESSURE: 247160 -113.691 -3.43524 57.4624 -43.1768 70.6742 26.5976 92.2401 -63.3318 -36.0431 GPRESSURE: 247160 -100.255 -16.2921 -7.20614 -42.8725 126.427 112.929 107.886 -92.1771 10.3396 PRESSAVG: 247160 -61.3369 -68.1677 -10.5032 -98.7278 0.774068 91.0972 -14.9412 10.7892 8.13813 GPRESSAVG: 247160 -62.2175 -74.1479 -9.3206 -91.9898 4.61278 101.742 -18.7697 11.0162 5.63333 TIMING: 247160 CPU: 748.868, 0.00291652/step Wall: 748.868, 0.00291652/step, 0.204837 hours remaining, 209.070312 MB of memory in use. ENERGY: 247160 736.5621 2047.9051 1978.0533 98.3958 -206084.7516 17734.8964 120.4076 0.0000 34214.6034 -149153.9279 298.8046 -183368.5313 -149058.2884 299.4906 -26.3532 12.1705 556664.7012 -17.4749 -17.3238 PRESSURE: 247200 -92.9431 84.8977 94.2261 48.197 -56.7387 93.807 139.343 -17.1699 -36.4289 GPRESSURE: 247200 -23.5448 98.8395 62.9008 33.9912 -70.9879 41.8764 105.973 96.8751 11.3389 PRESSAVG: 247200 -36.0461 -12.5234 -8.26057 -46.5595 117.157 90.4828 46.0576 -22.2052 -17.448 GPRESSAVG: 247200 -37.8335 -10.1324 4.6004 -44.0689 109.851 81.0404 26.6734 -13.38 -9.78422 TIMING: 247200 CPU: 748.985, 0.00294772/step Wall: 748.985, 0.00294772/step, 0.206996 hours remaining, 209.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 247200 742.7158 2036.6868 1984.9360 123.6378 -205741.8080 17665.2103 118.5904 0.0000 33973.1220 -149096.9089 296.6957 -183070.0309 -148998.1703 298.5263 -62.0369 -27.7313 557168.9873 21.2210 20.7445 PRESSURE: 247240 188.687 7.12016 -57.532 -9.39431 83.9771 107.178 -33.7857 81.3236 181.837 GPRESSURE: 247240 222.263 -65.9295 -89.6342 111.107 104.024 7.81326 97.209 15.1083 233.095 PRESSAVG: 247240 -44.3774 -6.96565 6.97833 -28.691 107.53 102.981 44.4112 29.8744 6.54585 GPRESSAVG: 247240 -44.3222 -7.29004 -0.63974 -33.7027 109.321 93.4542 60.9118 29.5315 5.55668 TIMING: 247240 CPU: 749.102, 0.00290629/step Wall: 749.102, 0.00290629/step, 0.204054 hours remaining, 209.070312 MB of memory in use. ENERGY: 247240 720.8763 2085.0323 1993.9595 108.6754 -205847.3741 17824.0042 110.9916 0.0000 33918.9130 -149084.9216 296.2223 -183003.8346 -148992.7881 297.6555 151.5004 186.4610 556674.1396 23.2327 23.5185 PRESSURE: 247280 65.3337 114.281 -140.699 141.927 -177.52 -66.5399 -61.9748 -25.6317 -250.899 GPRESSURE: 247280 95.9333 37.0367 -86.6244 195.664 -155.528 -16.9814 -62.3685 -50.2146 -208.305 PRESSAVG: 247280 -15.0404 93.8062 -157.355 89.5065 -19.1336 48.0487 -100.148 53.6809 27.5251 GPRESSAVG: 247280 -12.6974 99.0411 -161.873 91.9965 -17.2436 51.9982 -97.0067 45.009 23.6695 TIMING: 247280 CPU: 749.218, 0.00291494/step Wall: 749.218, 0.00291495/step, 0.204629 hours remaining, 209.070312 MB of memory in use. ENERGY: 247280 759.4048 2021.8263 1986.2554 122.4209 -205903.1153 17588.5517 112.2370 0.0000 34225.4602 -149086.9590 298.8995 -183312.4193 -148992.0883 298.6953 -121.0284 -89.3000 557025.9748 -2.2163 -2.0905 PRESSURE: 247320 -201.286 -67.4719 -23.4721 -3.98865 -334.24 -240.998 -36.5578 -125.032 221.856 GPRESSURE: 247320 -179.61 -83.2723 30.6281 -0.339069 -311.916 -331.811 -31.3998 33.0474 269.693 PRESSAVG: 247320 53.998 9.37441 -68.9084 66.6209 -224.901 -123.237 -41.5741 -47.3251 150.21 GPRESSAVG: 247320 50.204 4.35698 -62.6487 75.2258 -221.261 -120.827 -48.6329 -35.0005 148.194 TIMING: 247320 CPU: 749.336, 0.0029503/step Wall: 749.336, 0.0029503/step, 0.207079 hours remaining, 209.070312 MB of memory in use. ENERGY: 247320 725.5333 2048.9721 1971.2307 113.4890 -205783.9036 17519.4656 114.2824 0.0000 34244.4930 -149046.4375 299.0657 -183290.9305 -148958.4663 298.9036 -104.5565 -73.9441 556675.9478 -6.8976 -7.6209 PRESSURE: 247360 68.329 45.9718 312.801 33.7413 -107.431 -246.023 231.755 -83.4393 -138.546 GPRESSURE: 247360 130.869 -43.1104 343.575 26.4146 -101.768 -267.746 253.073 -56.5946 -107.347 PRESSAVG: 247360 15.0501 22.6 58.8124 42.9401 -41.0809 -222.205 -3.43906 -69.8543 -32.9992 GPRESSAVG: 247360 18.4683 23.1078 53.2965 34.5379 -45.1765 -223.319 -5.7523 -78.0278 -32.281 TIMING: 247360 CPU: 749.453, 0.00292951/step Wall: 749.453, 0.00292951/step, 0.205587 hours remaining, 209.070312 MB of memory in use. ENERGY: 247360 719.4473 2071.0661 1976.4501 121.3241 -205714.0069 17587.9155 108.3154 0.0000 34074.1258 -149055.3626 297.5778 -183129.4884 -148959.5742 297.6353 -59.2159 -26.0819 556647.8513 -19.6767 -19.6631 PRESSURE: 247400 122.808 -13.5215 164.722 -38.7228 -106.591 -273.382 95.8176 -74.0985 82.4707 GPRESSURE: 247400 122.548 19.3799 131.514 -57.2156 -41.155 -291.781 51.3789 -60.5115 117.729 PRESSAVG: 247400 216.643 51.8442 151.864 25.9259 -124.136 -165.886 63.0247 6.47616 -98.2692 GPRESSAVG: 247400 218.884 59.0244 159.13 18.0421 -123.468 -164.17 69.0296 6.70151 -101.09 TIMING: 247400 CPU: 749.57, 0.0029122/step Wall: 749.57, 0.0029122/step, 0.204339 hours remaining, 209.070312 MB of memory in use. ENERGY: 247400 741.0497 2055.8923 1968.9480 107.3376 -206019.2981 17782.8657 115.6113 0.0000 34206.0209 -149041.5727 298.7297 -183247.5935 -148949.8333 298.1591 32.8958 66.3738 557248.5815 -1.9208 -1.8913 PRESSURE: 247440 -3.8847 159.529 44.048 156.387 285.882 -184.751 62.4238 -55.0251 18.0538 GPRESSURE: 247440 13.6365 155.071 -55.7053 158.612 324.162 -225.258 83.1958 46.5146 53.7663 PRESSAVG: 247440 22.9781 19.3291 34.1057 13.1926 151.874 -207.652 24.3632 -31.705 -120.332 GPRESSAVG: 247440 18.1959 16.6537 18.8114 20.9128 153.342 -218.125 33.9052 -21.3332 -115.527 TIMING: 247440 CPU: 749.688, 0.00295636/step Wall: 749.688, 0.00295636/step, 0.207405 hours remaining, 209.070312 MB of memory in use. ENERGY: 247440 720.6147 2111.4261 1966.8703 116.2784 -206027.6790 17856.9926 117.8517 0.0000 34217.5649 -148920.0803 298.8305 -183137.6451 -148830.5390 298.8765 100.0169 130.5215 557420.7017 18.1731 18.6703 PRESSURE: 247480 -342.354 -134.595 -12.7419 -73.3402 -364.081 2.15487 71.7347 154.723 26.4697 GPRESSURE: 247480 -341.441 -80.9612 -69.8602 -56.8708 -275.711 23.2818 119.215 103.11 36.3009 PRESSAVG: 247480 33.6068 27.7287 -37.5946 58.6679 39.1281 -166.825 8.11773 -30.0643 14.0997 GPRESSAVG: 247480 32.0621 29.4506 -36.3952 61.848 38.2405 -152.147 6.05801 -40.4255 17.0881 TIMING: 247480 CPU: 749.806, 0.00293913/step Wall: 749.806, 0.00293913/step, 0.206164 hours remaining, 209.070312 MB of memory in use. ENERGY: 247480 744.7381 2122.2626 1974.2904 124.0016 -205741.3854 17314.8038 112.8687 0.0000 34363.8966 -148984.5236 300.1085 -183348.4202 -148886.4362 299.4984 -226.6553 -193.6172 558148.1322 28.9449 29.1302 PRESSURE: 247520 -164.741 -2.08033 84.1775 49.1417 -112.617 -48.8052 108.025 94.0885 140.187 GPRESSURE: 247520 -116.585 2.00944 -56.0186 190.332 -61.502 33.0215 125.853 55.8699 145.586 PRESSAVG: 247520 -77.4668 -14.3835 -93.9555 46.1364 0.607518 -121.638 -24.8785 30.8682 125.773 GPRESSAVG: 247520 -78.2683 -13.9314 -84.0609 47.4945 2.87777 -126.052 -39.331 37.5913 125.396 TIMING: 247520 CPU: 749.924, 0.00294852/step Wall: 749.924, 0.00294852/step, 0.20679 hours remaining, 209.070312 MB of memory in use. ENERGY: 247520 731.3208 2081.0035 1967.0750 120.5606 -205769.7043 17732.7992 112.8609 0.0000 34087.4420 -148936.6424 297.6941 -183024.0844 -148838.3197 299.3013 -45.7239 -10.8338 558604.6615 16.3045 16.6686 PRESSURE: 247560 184.66 -149.509 96.6171 -128.433 -123.455 126.854 125.598 142.074 207.365 GPRESSURE: 247560 193.82 -117.451 196.873 -130.394 -28.7463 115.61 98.4689 126.916 206.741 PRESSAVG: 247560 -39.7753 -128.635 200.596 -87.9994 -75.7914 53.8812 223.761 148.342 217.036 GPRESSAVG: 247560 -38.9799 -135.516 201.032 -92.1863 -74.0175 60.69 229.361 139.459 215.039 TIMING: 247560 CPU: 750.041, 0.00292912/step Wall: 750.041, 0.00292912/step, 0.205397 hours remaining, 209.070312 MB of memory in use. ENERGY: 247560 765.8663 2126.6363 1974.0924 118.6651 -206441.9605 18080.7573 111.3890 0.0000 34285.8230 -148978.7312 299.4266 -183264.5542 -148887.1405 299.2350 89.5234 123.9381 557325.2400 33.8232 34.0139 PRESSURE: 247600 -127.897 -47.2228 72.6227 -122.588 237.564 101.386 47.603 -28.9792 250.288 GPRESSURE: 247600 -125.35 -62.9109 75.2086 -65.6538 265.746 74.4945 82.1772 -5.4621 317.577 PRESSAVG: 247600 -55.8541 -29.1927 152.878 -54.2008 -67.555 75.2707 138.014 6.56362 100.132 GPRESSAVG: 247600 -53.8308 -25.3379 147.43 -63.178 -71.471 62.3906 145.62 13.5709 102.277 TIMING: 247600 CPU: 750.16, 0.00298471/step Wall: 750.16, 0.00298471/step, 0.209261 hours remaining, 209.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 247600 731.7629 2066.1455 1972.6213 109.3232 -206339.8566 18103.3910 111.5544 0.0000 34202.4701 -149042.5882 298.6987 -183245.0583 -148944.4983 299.0923 119.9850 152.6575 557638.0706 -7.7591 -7.6748 PRESSURE: 247640 60.9556 83.7598 174.887 -32.1361 -80.894 115.693 161.064 -54.9368 -273.968 GPRESSURE: 247640 111.366 93.0054 175.58 -59.0804 -27.6762 42.428 188.182 -21.7406 -264.037 PRESSAVG: 247640 -23.8318 93.9319 50.487 -11.4319 -53.9965 147.22 39.7642 -26.9426 -57.5485 GPRESSAVG: 247640 -21.4292 92.6724 57.5259 -7.92565 -48.9571 159.115 34.2501 -38.2704 -64.4968 TIMING: 247640 CPU: 750.28, 0.00300008/step Wall: 750.28, 0.00300007/step, 0.210305 hours remaining, 209.070312 MB of memory in use. ENERGY: 247640 776.1684 2089.4540 1973.5804 112.9813 -206087.5281 17812.6390 123.9955 0.0000 34161.2302 -149037.4794 298.3385 -183198.7095 -148943.5604 298.9850 -97.9687 -60.1159 558268.6288 -45.1256 -44.9610 PRESSURE: 247680 100.853 82.8608 87.8206 9.37538 -131.531 24.7441 86.586 -121.703 -22.5169 GPRESSURE: 247680 162.86 71.6759 106.535 25.5904 -51.6859 91.9381 71.2249 -142.016 -61.221 PRESSAVG: 247680 108.81 118.554 95.9871 19.0753 3.72677 63.7169 93.8117 -77.6733 -56.31 GPRESSAVG: 247680 100.234 132.509 91.5414 19.247 5.13239 49.4131 92.9173 -81.0174 -50.7614 TIMING: 247680 CPU: 750.399, 0.00296554/step Wall: 750.399, 0.00296554/step, 0.207852 hours remaining, 209.070312 MB of memory in use. ENERGY: 247680 752.5767 2074.8093 1955.2467 129.8497 -206583.9243 18050.0537 120.5213 0.0000 34456.3185 -149044.5484 300.9156 -183500.8669 -148947.0214 299.6846 -17.7315 16.6510 557935.9749 18.7421 18.2015 PRESSURE: 247720 -262.461 79.7526 122.624 80.3133 -91.2208 20.2328 49.2981 -235.468 85.3004 GPRESSURE: 247720 -254.568 26.2482 110.167 109.457 -55.7359 11.9219 73.3754 -228.191 145.436 PRESSAVG: 247720 -5.93194 21.929 49.9069 -15.3641 -41.5727 3.83942 12.1194 -204.817 22.9644 GPRESSAVG: 247720 -0.869123 22.9276 59.3316 -20.941 -48.7534 15.4808 10.4943 -201.475 25.1764 TIMING: 247720 CPU: 750.516, 0.00293334/step Wall: 750.516, 0.00293334/step, 0.205562 hours remaining, 209.070312 MB of memory in use. ENERGY: 247720 755.0876 2064.6293 1976.5828 113.1401 -206278.4858 17800.0945 114.0815 0.0000 34387.2433 -149067.6267 300.3123 -183454.8700 -148970.3009 300.3060 -89.4603 -54.9560 558625.9052 -8.1801 -8.1487 PRESSURE: 247760 -323.57 -12.126 180.018 34.9798 -107.947 1.26313 52.0206 -255.449 -213.217 GPRESSURE: 247760 -279.472 74.1623 231.919 96.763 -80.4184 49.7638 -14.7707 -311.425 -192 PRESSAVG: 247760 -24.6958 -60.139 36.4811 -29.42 -4.38532 24.6052 -66.4333 -248.037 -12.3436 GPRESSAVG: 247760 -25.6719 -72.8934 23.5974 -10.1048 -1.35401 25.9228 -67.2374 -244.558 -13.6239 TIMING: 247760 CPU: 750.635, 0.00297733/step Wall: 750.635, 0.00297733/step, 0.208611 hours remaining, 209.070312 MB of memory in use. ENERGY: 247760 735.6725 2069.9704 1971.8065 117.4924 -205991.6414 17617.7573 116.8052 0.0000 34323.3358 -149038.8014 299.7542 -183362.1372 -148942.7598 299.6874 -214.9113 -183.9635 559196.2133 -13.8082 -13.5499 PRESSURE: 247800 -152.671 -45.9773 178.086 43.033 -188.74 164.659 123.236 20.4584 -87.7571 GPRESSURE: 247800 -59.9379 -42.9182 210.46 14.0809 -211.251 176.849 102.125 25.3475 -53.5848 PRESSAVG: 247800 -42.3086 -22.9547 184.978 39.7374 -161.898 193.512 88.6721 -15.3824 20.7525 GPRESSAVG: 247800 -34.5022 -24.5258 196.651 26.6444 -163.182 179.924 91.5027 0.824674 14.4187 TIMING: 247800 CPU: 750.754, 0.00295437/step Wall: 750.754, 0.00295437/step, 0.20697 hours remaining, 209.070312 MB of memory in use. ENERGY: 247800 730.7572 2069.2253 1969.7437 115.9797 -205990.5732 17744.1953 112.4115 0.0000 34139.6808 -149108.5797 298.1503 -183248.2605 -149013.5717 298.1230 -143.0561 -108.2578 559540.7669 -61.1515 -61.0886 PRESSURE: 247840 25.0585 -68.996 -58.3274 29.6896 -300.955 5.40481 17.1326 10.1452 -178.112 GPRESSURE: 247840 6.48631 -115.294 -44.829 33.7745 -244.847 -122.094 -83.7789 63.4026 -121.954 PRESSAVG: 247840 105.169 -38.5769 43.6563 58.6466 -51.5685 -4.04581 56.9974 -60.9973 11.4321 GPRESSAVG: 247840 99.8366 -44.7289 33.6721 68.699 -53.0796 -9.62536 53.4416 -67.6583 18.3743 TIMING: 247840 CPU: 750.873, 0.00298684/step Wall: 750.873, 0.00298684/step, 0.209212 hours remaining, 209.070312 MB of memory in use. ENERGY: 247840 771.2827 2003.3270 2003.3347 124.7831 -206215.2107 17770.9249 105.6019 0.0000 34281.3537 -149154.6026 299.3876 -183435.9563 -149057.0762 298.6815 -151.3363 -120.1048 559029.7372 21.6775 21.7104 PRESSURE: 247880 -152.369 80.3618 31.7448 180.658 -1.42394 -218.592 144.223 -139.614 -11.7025 GPRESSURE: 247880 -100.215 72.1196 46.2471 327.882 -42.7618 -277.352 138.448 -134.432 71.5848 PRESSAVG: 247880 -17.1685 -37.406 10.0758 70.6321 -33.1822 -182.77 118.126 -132.639 101.431 GPRESSAVG: 247880 -16.7515 -23.5505 11.4492 62.8745 -26.9676 -171.939 121.31 -140.389 93.4289 TIMING: 247880 CPU: 750.991, 0.00295819/step Wall: 750.991, 0.00295819/step, 0.207172 hours remaining, 209.070312 MB of memory in use. ENERGY: 247880 737.1968 2037.4005 2005.0403 109.9757 -206444.9958 18058.0430 107.0115 0.0000 34191.8748 -149198.4532 298.6061 -183390.3280 -149107.4747 298.5572 -55.1652 -23.7973 559269.5484 17.0267 16.5699 PRESSURE: 247920 -19.0442 -14.9899 -3.2641 55.5528 -3.91496 -15.6188 90.3049 84.5094 -179.22 GPRESSURE: 247920 14.1057 16.1394 33.0127 83.1834 16.2772 -20.0867 103.519 45.9947 -131.715 PRESSAVG: 247920 152.152 30.9526 -6.4061 121.199 -125.896 -184.765 103.76 -93.4736 49.6342 GPRESSAVG: 247920 156.245 27.4319 -9.8057 117.748 -131.976 -176.306 101.693 -97.5432 52.4069 TIMING: 247920 CPU: 751.108, 0.00292771/step Wall: 751.108, 0.00292771/step, 0.205005 hours remaining, 209.070312 MB of memory in use. ENERGY: 247920 751.4640 2051.9194 1979.8298 108.5775 -206788.2016 18174.8129 114.7726 0.0000 34412.1341 -149194.6913 300.5297 -183606.8254 -149095.4920 299.0666 -67.3929 -33.7772 558906.2184 25.2968 25.5587 PRESSURE: 247960 -358.11 -51.4272 85.9255 4.16428 -342.161 -209.996 123.217 -131.197 -101.797 GPRESSURE: 247960 -354.811 -85.4126 89.3885 34.7946 -266.156 -177.639 93.4277 -140.104 -68.5296 PRESSAVG: 247960 -43.4219 -57.2253 -5.94358 -4.33927 72.011 -98.4752 55.3341 9.88885 -92.2348 GPRESSAVG: 247960 -49.3935 -48.1517 -4.29654 -4.82846 76.0351 -101.586 46.2297 13.3302 -90.0768 TIMING: 247960 CPU: 751.227, 0.00295542/step Wall: 751.227, 0.00295542/step, 0.206913 hours remaining, 209.070312 MB of memory in use. ENERGY: 247960 772.5984 2052.1784 2011.1921 121.5681 -205953.5728 17561.1461 122.5442 0.0000 34185.3134 -149127.0321 298.5488 -183312.3455 -149029.8718 300.1805 -267.3561 -229.8323 558631.4320 -21.2152 -21.1451 PRESSURE: 248000 -160.574 124.855 -2.62519 194.908 -41.682 54.4841 -16.7608 11.6374 -72.2411 GPRESSURE: 248000 -121.126 128.111 -59.9171 155.174 8.77397 69.0723 -4.83458 35.8515 -49.6493 PRESSAVG: 248000 -9.56639 50.5284 42.0735 122.153 -47.7331 -45.7724 48.1131 -21.9541 40.1459 GPRESSAVG: 248000 -7.48825 41.3548 40.0015 121.845 -50.2084 -45.9708 63.9252 -24.2708 40.9247 TIMING: 248000 CPU: 751.346, 0.00297504/step Wall: 751.346, 0.00297504/step, 0.208253 hours remaining, 209.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 248000 755.7961 2060.0896 1987.5536 130.7582 -206373.2028 17904.5225 126.0203 0.0000 34173.6986 -149234.7639 298.4474 -183408.4625 -149140.1092 298.9644 -91.4989 -54.0003 557427.5986 -5.7179 -5.5906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 248000 WRITING VELOCITIES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 248000 WRITING COORDINATES TO RESTART FILE AT STEP 248000 FINISHED WRITING RESTART COORDINATES PRESSURE: 248040 15.4841 -11.7205 98.0225 4.75712 158.138 -18.4808 42.0204 -229.432 330.726 GPRESSURE: 248040 81.3488 14.0872 107.593 9.72636 104.648 -43.1726 50.9969 -171.702 423.811 PRESSAVG: 248040 -53.7394 16.5391 115.914 61.0554 7.42553 -7.66307 84.0453 -130.989 108.121 GPRESSAVG: 248040 -58.5239 7.40367 117.326 75.068 5.98724 -12.4548 78.6051 -124.61 113.511 TIMING: 248040 CPU: 751.483, 0.00342228/step Wall: 751.483, 0.00342228/step, 0.239522 hours remaining, 209.070312 MB of memory in use. ENERGY: 248040 745.5759 2109.0386 2005.5071 113.3093 -206710.0406 18122.9369 122.5660 0.0000 34340.3652 -149150.7417 299.9030 -183491.1069 -149048.0236 299.7086 168.1162 203.2693 556083.9950 20.6023 20.3247 PRESSURE: 248080 -344.024 -7.50133 259.52 -53.9556 -6.78966 52.331 224.329 -203.182 43.3614 GPRESSURE: 248080 -327.821 -4.15247 262.505 -45.5103 73.0222 -4.34297 187.576 -157.07 53.024 PRESSAVG: 248080 -108.872 44.4955 135.766 24.4232 -52.8698 -66.6929 81.0136 -321.234 111.942 GPRESSAVG: 248080 -105.512 47.0117 136.794 22.9917 -46.5048 -76.8083 82.5045 -314.553 101.822 TIMING: 248080 CPU: 751.6, 0.00293844/step Wall: 751.6, 0.00293843/step, 0.205625 hours remaining, 209.070312 MB of memory in use. ENERGY: 248080 737.6210 2033.2064 1970.8458 129.3282 -206336.0646 17825.0018 125.7854 0.0000 34370.7072 -149143.5689 300.1679 -183514.2761 -149045.9517 298.8608 -102.4841 -67.2582 556843.6905 -16.5999 -16.7316 PRESSURE: 248120 -113.89 65.6423 144.393 4.23478 373.344 22.8947 118.641 -152.727 -65.7317 GPRESSURE: 248120 -94.5029 -18.2596 162.331 -31.5909 427.245 -16.6928 18.9251 -113.435 -43.2493 PRESSAVG: 248120 -137.018 75.0612 62.9201 6.02097 127.558 99.072 36.37 -119.379 80.7165 GPRESSAVG: 248120 -135.191 79.7974 60.3564 -1.54826 122.96 112.269 48.8316 -120.827 82.4857 TIMING: 248120 CPU: 751.718, 0.00295265/step Wall: 751.718, 0.00295265/step, 0.206587 hours remaining, 209.070312 MB of memory in use. ENERGY: 248120 763.7678 2061.9801 1985.7200 127.6940 -206252.0818 17864.4619 113.5307 0.0000 34190.2856 -149144.6417 298.5923 -183334.9273 -149044.2151 300.2258 64.5742 96.4975 556003.3435 23.7523 23.4182 PRESSURE: 248160 -295.778 65.3498 -93.3057 28.3587 103.005 -224.388 -147.61 -267.594 31.8458 GPRESSURE: 248160 -260.708 -29.8211 -63.3317 82.6872 167.924 -207.296 -208.152 -208.879 44.0526 PRESSAVG: 248160 -72.8805 -12.5855 -51.8248 -60.4403 36.055 46.0285 -98.9096 -64.4208 -18.2919 GPRESSAVG: 248160 -66.8499 -11.098 -51.936 -51.8305 33.4254 46.1407 -107.521 -70.8358 -21.8451 TIMING: 248160 CPU: 751.835, 0.00291013/step Wall: 751.835, 0.00291013/step, 0.20358 hours remaining, 209.070312 MB of memory in use. ENERGY: 248160 716.9932 2025.2215 1985.9232 118.0894 -206340.1519 17825.3994 109.7066 0.0000 34358.4673 -149200.3512 300.0610 -183558.8185 -149092.8715 299.0794 -53.6424 -16.2439 555594.1188 -18.3725 -18.4232 PRESSURE: 248200 -45.3776 191.836 43.9355 202.332 -1.86583 -59.9236 4.94347 -5.08886 -18.0229 GPRESSURE: 248200 -68.1513 258.64 30.4268 117.859 53.244 -62.1759 36.6177 32.7805 42.7484 PRESSAVG: 248200 -53.4014 49.2968 70.6627 38.1101 74.7569 -127.193 29.0345 -94.7233 -9.81489 GPRESSAVG: 248200 -58.5268 52.8261 71.619 27.4698 69.0631 -135.198 33.4513 -90.2319 0.912441 TIMING: 248200 CPU: 751.951, 0.0029096/step Wall: 751.951, 0.0029096/step, 0.203511 hours remaining, 209.070312 MB of memory in use. ENERGY: 248200 724.2138 2078.2117 1971.7038 104.5769 -206231.4419 17852.8727 107.0873 0.0000 34230.5537 -149162.2219 298.9439 -183392.7756 -149068.0051 299.2742 -21.7555 9.2804 556185.9765 3.8469 3.8162 PRESSURE: 248240 92.228 86.2369 118.209 73.911 177.059 136.482 -3.56152 233.37 -37.7991 GPRESSURE: 248240 162.082 110.191 99.1865 100.174 207.611 48.2182 -7.30793 212.953 -34.6444 PRESSAVG: 248240 -12.8578 154.277 67.0174 157.679 101.057 33.9765 -5.95749 97.5559 -84.3916 GPRESSAVG: 248240 -11.759 145.138 61.9031 161.975 108.305 30.0844 -8.72611 92.5838 -92.1815 TIMING: 248240 CPU: 752.068, 0.00293316/step Wall: 752.068, 0.00293316/step, 0.205126 hours remaining, 209.070312 MB of memory in use. ENERGY: 248240 733.7890 2058.5086 1986.7590 125.0965 -206345.7908 17935.5871 111.3680 0.0000 34334.6972 -149059.9854 299.8535 -183394.6826 -148968.1425 298.7017 77.1625 111.6829 556096.9852 1.2691 1.4547 PRESSURE: 248280 -17.2896 -13.5121 120.323 26.2373 86.0875 -0.805223 -17.7672 84.5207 56.4503 GPRESSURE: 248280 28.5645 -2.31324 113.573 77.1168 87.7222 -19.611 -61.2524 75.66 116.215 PRESSAVG: 248280 25.8242 68.3241 58.8205 76.6925 -35.9192 1.53101 -79.5956 90.9162 -41.5295 GPRESSAVG: 248280 26.0433 75.6201 65.3626 72.0755 -38.4635 9.52874 -81.9493 89.4866 -39.6717 TIMING: 248280 CPU: 752.185, 0.00290628/step Wall: 752.185, 0.00290628/step, 0.203214 hours remaining, 209.070312 MB of memory in use. ENERGY: 248280 733.7534 2049.8853 1965.3232 108.3431 -206349.6493 17865.2219 119.2333 0.0000 34377.8357 -149130.0533 300.2302 -183507.8890 -149042.7706 300.0388 41.7494 77.5006 556711.3962 -17.2082 -17.3640 LDB: ============= START OF LOAD BALANCING ============== 755.595 LDB: ============== END OF LOAD BALANCING =============== 755.595 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 755.596 PRESSURE: 248320 -1.08264 97.7105 217.375 161.288 -9.20556 -213.017 55.9392 -91.9016 22.7408 GPRESSURE: 248320 70.34 143.695 177.425 158.619 5.74231 -142.67 54.3221 -147.049 35.285 PRESSAVG: 248320 -55.4237 -31.3475 304.818 29.5487 31.0076 -94.9005 143.781 3.59543 58.0373 GPRESSAVG: 248320 -58.1992 -29.3534 306.31 35.4675 30.9079 -87.0072 145.666 -3.29607 61.3234 TIMING: 248320 CPU: 752.303, 0.00297035/step Wall: 752.303, 0.00297034/step, 0.20766 hours remaining, 206.906250 MB of memory in use. ENERGY: 248320 731.5491 2082.5430 1944.5361 111.6213 -206137.1236 17831.0993 129.2824 0.0000 34173.9854 -149132.5071 298.4499 -183306.4925 -149044.6575 299.1424 4.1509 37.1224 556557.1338 11.2071 11.3440 PRESSURE: 248360 -262.62 56.0336 71.1948 101.126 -194.78 -64.6377 -3.19802 -1.32209 -145.722 GPRESSURE: 248360 -208.627 136.477 30.6855 64.1955 -223.781 -131.006 -65.2659 -16.2808 -72.1582 PRESSAVG: 248360 59.3219 -0.911343 79.2937 48.6867 -63.8514 -213.332 -32.8117 -115.301 -42.7454 GPRESSAVG: 248360 57.6122 -5.5473 77.0791 51.1129 -61.9469 -226.088 -37.8662 -104.082 -42.9465 TIMING: 248360 CPU: 752.422, 0.00297096/step Wall: 752.422, 0.00297096/step, 0.20767 hours remaining, 206.976562 MB of memory in use. ENERGY: 248360 720.0997 2081.6072 1979.1450 115.8680 -205431.9749 17384.0213 129.1499 0.0000 33959.0593 -149063.0246 296.5729 -183022.0838 -148971.3166 299.1063 -201.0404 -168.1886 557588.1297 -15.7583 -15.7604 LDB: ============= START OF LOAD BALANCING ============== 755.89 LDB: Largest compute 4820 load 0.028909 is 24.5% of average load 0.117777 LDB: Average compute 0.001719 is 1.5% of average load 0.117777 LDB: TIME 755.893 LOAD: AVG 0.117777 MAX 0.159701 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 755.893 LOAD: AVG 0.117777 MAX 0.159701 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: TIME 755.893 LOAD: AVG 0.117777 MAX 0.159701 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 755.895 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 755.899 PRESSURE: 248400 -154.21 -6.2107 153.846 -38.1385 24.3282 -208.963 97.2004 -207.244 328.832 GPRESSURE: 248400 -151.683 -14.5884 199.768 -11.3112 89.1299 -276.297 15.4152 -175.609 359.875 PRESSAVG: 248400 -96.1262 3.62678 89.7842 11.1012 48.2153 -91.475 23.8681 -52.3495 -17.5283 GPRESSAVG: 248400 -98.5156 7.40749 83.6588 3.14528 49.9655 -84.9313 25.7524 -51.7002 -16.8385 TIMING: 248400 CPU: 752.548, 0.00314216/step Wall: 752.548, 0.00314216/step, 0.219602 hours remaining, 207.667969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 248400 713.6864 2107.1428 1980.1483 127.7942 -205770.5849 17593.1297 117.5111 0.0000 34115.3121 -149015.8603 297.9375 -183131.1724 -148919.8438 298.0441 66.3166 99.1073 556254.4399 -21.8131 -21.7962 PRESSURE: 248440 -217.983 28.8507 141.311 -32.1975 -6.79611 -145.072 148.294 -253.844 123.285 GPRESSURE: 248440 -185.847 18.509 87.3541 67.0587 -23.6307 -218.192 203.295 -250.427 209.921 PRESSAVG: 248440 -133.882 8.52191 85.4758 -38.3334 -18.5466 -83.8917 55.4949 -142.795 247.259 GPRESSAVG: 248440 -128.238 0.645649 96.7535 -34.0764 -19.6064 -78.7611 56.377 -148.069 243.22 TIMING: 248440 CPU: 752.666, 0.00295353/step Wall: 752.666, 0.00295353/step, 0.206386 hours remaining, 207.667969 MB of memory in use. ENERGY: 248440 695.2930 2111.7812 2002.0109 129.3732 -205860.8235 17523.1215 126.3681 0.0000 34168.9609 -149103.9145 298.4060 -183272.8755 -149004.3666 299.3424 -33.8312 0.1480 555751.5395 31.6102 31.7919 PRESSURE: 248480 182.194 21.0008 -92.9177 -27.121 -7.40986 -12.9486 -27.0826 -240.386 -191.201 GPRESSURE: 248480 178.876 -83.2304 -83.1232 84.6685 60.7776 63.3199 -35.2921 -306.665 -153.786 PRESSAVG: 248480 -178.523 31.0186 71.3644 -32.4131 65.7825 27.8159 108.268 -143.96 92.5966 GPRESSAVG: 248480 -183.316 35.0072 63.9058 -31.4898 69.6865 23.3187 108.101 -144.221 94.457 TIMING: 248480 CPU: 752.783, 0.00292406/step Wall: 752.783, 0.00292407/step, 0.204295 hours remaining, 207.667969 MB of memory in use. ENERGY: 248480 724.9265 2084.3068 1958.7416 113.6378 -205875.3931 17545.5945 120.4629 0.0000 34340.4197 -148987.3032 299.9034 -183327.7229 -148894.6091 299.6334 -5.4724 28.6225 556015.4487 -6.7146 -6.3909 PRESSURE: 248520 67.5945 9.8986 -131.052 42.3287 -112.669 61.0927 -54.9929 -96.0729 -35.1364 GPRESSURE: 248520 130.401 -28.0042 -193.564 136.796 -120.376 68.0018 8.89119 -68.8935 23.4809 PRESSAVG: 248520 29.3902 46.4039 -195.483 27.4381 -37.9733 178.182 -114.917 -44.4889 -5.91074 GPRESSAVG: 248520 36.3404 47.6048 -195.149 26.1379 -42.8445 176.053 -104.058 -40.0077 -7.95092 TIMING: 248520 CPU: 752.901, 0.00295321/step Wall: 752.901, 0.00295321/step, 0.206298 hours remaining, 207.667969 MB of memory in use. ENERGY: 248520 759.5485 2036.1157 1993.6520 100.9877 -205968.5939 17641.4996 126.2666 0.0000 34245.1567 -149065.3671 299.0715 -183310.5238 -148970.7625 298.9905 -26.7369 11.1686 555571.2055 -4.8313 -4.8183 PRESSURE: 248560 38.6002 -99.663 -58.9516 -99.0573 -116.607 1.48847 0.665037 -50.9195 33.1119 GPRESSURE: 248560 54.9532 -48.1955 -112.432 -39.1783 -84.9472 51.4013 -13.1765 -83.9278 79.343 PRESSAVG: 248560 124.027 -107.726 -41.2909 -76.7081 -179.511 -25.468 22.0819 -109.548 113.179 GPRESSAVG: 248560 121.854 -109.883 -45.1559 -67.0464 -178.92 -32.6922 15.2246 -109.077 114.73 TIMING: 248560 CPU: 753.019, 0.002958/step Wall: 753.019, 0.002958/step, 0.2066 hours remaining, 207.667969 MB of memory in use. ENERGY: 248560 708.1601 2038.4122 1986.7930 124.2459 -206333.1946 17929.7494 120.4005 0.0000 34313.6382 -149111.7953 299.6695 -183425.4335 -149017.8502 300.2178 -14.9649 16.4497 555187.5297 19.2320 19.2213 PRESSURE: 248600 166.342 -53.8243 -154.057 -97.5119 1.15711 -11.1341 -90.2104 -39.8173 -70.5141 GPRESSURE: 248600 202.166 -14.4511 -112.57 -116.87 72.5335 -22.4428 -56.1572 -2.54278 -81.547 PRESSAVG: 248600 -21.554 -15.8523 -117.845 -40.889 32.983 -20.3298 -42.3244 -56.6041 173.808 GPRESSAVG: 248600 -23.3612 -17.8443 -111.977 -48.0949 31.0418 -5.8107 -44.5665 -66.4899 176.612 TIMING: 248600 CPU: 753.136, 0.00291885/step Wall: 753.136, 0.00291885/step, 0.203833 hours remaining, 207.667969 MB of memory in use. ENERGY: 248600 735.5752 2077.4625 1998.2494 113.9853 -206418.5556 17934.7850 116.0970 0.0000 34362.4508 -149079.9506 300.0958 -183442.4014 -148975.0162 299.2149 32.3283 64.3841 555893.0570 61.7458 61.4308 PRESSURE: 248640 99.1169 177.023 -17.4509 73.5624 -26.428 37.9781 12.8421 11.325 41.154 GPRESSURE: 248640 124.224 190.017 -36.0661 73.7571 21.9669 8.87685 -86.7571 38.1249 62.893 PRESSAVG: 248640 80.6678 69.7544 -11.2294 -6.94165 -66.7548 4.75751 27.6412 -43.0262 22.0692 GPRESSAVG: 248640 82.7094 69.4911 -11.2022 -1.04617 -66.0576 -12.5623 23.0187 -38.7 20.2403 TIMING: 248640 CPU: 753.252, 0.00289659/step Wall: 753.252, 0.00289659/step, 0.202246 hours remaining, 207.667969 MB of memory in use. ENERGY: 248640 733.8786 2024.5398 1946.1833 111.1802 -206411.2977 17891.1627 111.6688 0.0000 34526.0997 -149066.5846 301.5250 -183592.6843 -148970.6060 300.3240 37.9476 69.6947 555072.4256 11.9941 12.2973 PRESSURE: 248680 111.438 153.451 -135.798 67.3612 -46.0732 33.4436 -32.0504 24.8119 227.482 GPRESSURE: 248680 121.229 214.97 -229.76 21.3768 -18.4298 34.3423 46.1452 40.9502 284.619 PRESSAVG: 248680 -15.6661 162.88 -111.533 68.6655 -92.3444 -72.0988 -48.8085 -74.5309 171.344 GPRESSAVG: 248680 -18.024 170.949 -121.843 52.7095 -92.5401 -60.7945 -41.8894 -84.0503 173.864 TIMING: 248680 CPU: 753.368, 0.00290712/step Wall: 753.368, 0.00290712/step, 0.202949 hours remaining, 207.667969 MB of memory in use. ENERGY: 248680 758.1451 2055.3742 1980.0302 111.7658 -206155.6776 17933.9453 119.4326 0.0000 34184.7353 -149012.2491 298.5438 -183196.9844 -148919.3611 299.8489 97.6156 129.1396 555125.9503 21.1110 21.1000 PRESSURE: 248720 -98.1997 258.971 -205.193 168.762 171.86 133.066 -56.4586 98.2645 146.51 GPRESSURE: 248720 -58.529 301.183 -188.698 139.809 204.854 129.424 30.6113 5.977 178.269 PRESSAVG: 248720 -93.9324 57.2602 -159.487 -34.3882 -58.9481 -14.2689 -23.9139 -23.758 133.049 GPRESSAVG: 248720 -90.3883 44.4076 -150.944 -24.1231 -56.3344 -18.0481 -23.6472 -19.6867 126.652 TIMING: 248720 CPU: 753.485, 0.00290794/step Wall: 753.485, 0.00290794/step, 0.202974 hours remaining, 207.667969 MB of memory in use. ENERGY: 248720 696.8530 2033.1070 2002.2151 113.0953 -206098.8400 17839.6162 124.9492 0.0000 34211.6070 -149077.3972 298.7785 -183289.0042 -148981.0991 299.0192 73.3902 108.1981 555874.5018 -6.6105 -6.6903 PRESSURE: 248760 174.157 43.8102 -156.176 -52.9742 66.6856 31.6504 -114.013 -1.81358 149.297 GPRESSURE: 248760 164.626 14.5044 -161.084 31.4029 134.566 -92.7556 -74.4723 -16.0218 181.136 PRESSAVG: 248760 4.34535 147.692 -107.56 56.182 -10.4564 0.843898 -11.7117 -39.0852 70.9039 GPRESSAVG: 248760 3.40067 150.298 -99.2861 57.0511 -19.9263 2.42504 -19.5194 -31.1559 81.6056 TIMING: 248760 CPU: 753.602, 0.00293999/step Wall: 753.602, 0.00293999/step, 0.205179 hours remaining, 207.667969 MB of memory in use. ENERGY: 248760 710.2027 2057.4380 2006.6215 119.6481 -206412.1050 17975.6303 111.0853 0.0000 34319.4147 -149112.0642 299.7200 -183431.4789 -149013.6266 299.1332 130.0467 160.1093 556210.8952 21.5976 21.6933 PRESSURE: 248800 444.266 70.3973 114.559 -5.03565 -98.1297 28.8871 72.5729 -5.03393 240.06 GPRESSURE: 248800 470.334 57.9355 95.6184 1.1315 -32.0842 48.1312 17.4076 46.809 246.469 PRESSAVG: 248800 193.342 100.468 -42.1082 10.8489 -110.124 18.1117 -55.4962 -38.2573 19.2987 GPRESSAVG: 248800 187.917 96.3147 -52.326 11.9068 -98.72 6.77285 -57.6647 -30.7233 13.092 TIMING: 248800 CPU: 753.719, 0.00290804/step Wall: 753.719, 0.00290805/step, 0.202917 hours remaining, 207.667969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 248800 705.5177 2054.1220 1985.0842 120.1993 -206277.3071 17982.1785 112.3502 0.0000 34277.2224 -149040.6329 299.3515 -183317.8553 -148942.3461 298.3847 195.3985 228.2398 555745.1231 34.1723 34.0963 PRESSURE: 248840 128.723 -69.5781 13.796 -96.0644 25.8158 -13.3768 3.34646 -47.2594 -36.1651 GPRESSURE: 248840 225.793 14.1231 5.75961 -125.892 17.6415 18.7918 37.5746 -116.523 -30.6608 PRESSAVG: 248840 166.325 -16.2251 -52.9106 -66.2873 -122.046 -28.0287 -76.309 -66.6591 74.756 GPRESSAVG: 248840 170.222 -7.42035 -49.4378 -70.154 -126.764 -23.082 -70.5134 -76.4018 75.0986 TIMING: 248840 CPU: 753.834, 0.00289799/step Wall: 753.834, 0.00289799/step, 0.202183 hours remaining, 207.667969 MB of memory in use. ENERGY: 248840 735.7172 2125.4860 2002.0164 114.2755 -206115.4856 17830.6009 116.6214 0.0000 34177.4228 -149013.3455 298.4799 -183190.7683 -148918.2861 299.6009 39.4578 70.9245 555609.2359 39.6785 39.5189 PRESSURE: 248880 -150.345 -111.078 142.635 -54.3168 -151.452 -36.8661 110.61 -79.0581 -352.983 GPRESSURE: 248880 -184.473 -15.5762 254.969 -108.903 -100.804 -107.632 19.8381 -3.05223 -263.187 PRESSAVG: 248880 -68.3831 -28.6467 54.2896 -17.2781 145.451 7.11828 27.7251 -11.9805 -120.91 GPRESSAVG: 248880 -66.3745 -15.5293 67.5183 -23.5255 142.249 7.22988 25.4229 -15.0772 -120.51 TIMING: 248880 CPU: 753.951, 0.00290596/step Wall: 753.951, 0.00290596/step, 0.202707 hours remaining, 207.667969 MB of memory in use. ENERGY: 248880 734.7971 2084.6540 1990.5946 111.6691 -205685.8588 17434.0855 126.1330 0.0000 34159.5739 -149044.3517 298.3241 -183203.9255 -148939.7265 298.1065 -218.2600 -182.8215 556592.3846 -14.6140 -14.8785 PRESSURE: 248920 -48.6713 -217.601 -78.1205 -139.898 13.4176 265.792 -118.975 216.843 -368.881 GPRESSURE: 248920 -42.9796 -163.685 -49.5407 -162.659 -27.1926 228.379 -86.7959 175.652 -226.606 PRESSAVG: 248920 10.7128 -81.7899 39.4447 -18.5224 112.961 -2.61982 9.42239 -50.6461 -127.242 GPRESSAVG: 248920 5.93024 -107.283 21.997 2.09301 114.118 6.08736 15.7464 -53.9196 -123.788 TIMING: 248920 CPU: 754.068, 0.00292059/step Wall: 754.068, 0.00292059/step, 0.203695 hours remaining, 207.667969 MB of memory in use. ENERGY: 248920 734.9700 2057.1414 2005.3174 107.4925 -205937.3542 17613.7803 113.4472 0.0000 34247.0340 -149058.1713 299.0879 -183305.2054 -148961.9189 299.2661 -134.7117 -98.9260 556620.3590 -1.1893 -1.2468 PRESSURE: 248960 -144.402 -80.5885 38.75 19.437 -95.3701 30.9919 -33.7617 2.45235 118.884 GPRESSURE: 248960 -100.687 -58.7372 24.3972 137.82 -34.7012 27.6461 -38.0935 -51.4887 118.296 PRESSAVG: 248960 -14.4139 -97.6207 -41.0377 1.92804 36.8873 193.954 -105.334 158.716 23.1392 GPRESSAVG: 248960 -7.62491 -90.1893 -39.3182 -4.26072 37.7563 188.458 -110.346 180.957 14.7694 TIMING: 248960 CPU: 754.183, 0.00289048/step Wall: 754.183, 0.00289048/step, 0.201563 hours remaining, 207.667969 MB of memory in use. ENERGY: 248960 739.4960 2029.8480 2001.1245 120.0736 -205982.8847 17846.5477 111.8785 0.0000 34106.8010 -149027.1155 297.8632 -183133.9164 -148929.3981 299.2903 -40.2958 -5.6975 556038.7625 15.2042 14.9669 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 249000 WRITING COORDINATES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 249000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 249000 104.049 -149.004 -248.218 -39.1942 -110.271 -219.568 -205.929 -199.74 50.728 GPRESSURE: 249000 69.848 -66.4518 -177.817 -114.703 -43.2049 -226.956 -173.042 -145.074 108.882 PRESSAVG: 249000 -73.343 -19.5146 0.616112 82.1131 -145.773 -61.0174 -23.0649 -82.1432 147.158 GPRESSAVG: 249000 -73.505 -11.7527 6.25942 68.5146 -148.164 -58.593 -22.309 -97.7508 148.891 TIMING: 249000 CPU: 754.494, 0.00776082/step Wall: 754.494, 0.00776082/step, 0.541102 hours remaining, 207.792969 MB of memory in use. ENERGY: 249000 725.7443 2049.1625 2003.1497 112.8306 -206098.8432 17870.1149 113.8193 0.0000 34151.1163 -149072.9056 298.2502 -183224.0219 -148974.6909 298.9971 14.8353 45.1752 556173.9363 -23.9860 -24.2594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 249000 PRESSURE: 249040 163.972 42.9509 -44.3362 124.427 73.6942 -125.193 39.0235 -17.8526 101.929 GPRESSURE: 249040 143.63 42.3019 -92.1744 143.849 109.761 -95.4508 13.2031 -2.25468 176.719 PRESSAVG: 249040 41.1845 -18.0819 -67.7549 91.7979 37.5115 -121.632 11.9746 -49.9581 45.7316 GPRESSAVG: 249040 41.3396 -25.0857 -70.8608 100.051 39.9497 -119.26 21.9809 -54.8333 42.9432 TIMING: 249040 CPU: 754.665, 0.00428762/step Wall: 754.665, 0.00428762/step, 0.298895 hours remaining, 207.792969 MB of memory in use. ENERGY: 249040 731.9508 2130.1474 1963.0271 112.1941 -206297.1875 17986.2593 122.0126 0.0000 34243.6367 -149007.9595 299.0582 -183251.5963 -148912.2650 298.2350 113.1983 143.3702 556175.6496 41.4758 41.4109 PRESSURE: 249080 -130.007 31.1311 -0.390329 72.4057 -29.9222 -53.165 73.9756 -39.0964 123.395 GPRESSURE: 249080 -132.866 60.7473 -30.9786 -63.1565 15.0336 4.89509 44.5975 -50.0142 176.05 PRESSAVG: 249080 5.35227 70.5937 -35.014 124.656 -88.6763 -73.0458 31.3927 -20.4986 88.2052 GPRESSAVG: 249080 -0.548028 77.3084 -36.9069 122.816 -89.6253 -73.098 14.7255 -28.1811 94.793 TIMING: 249080 CPU: 754.784, 0.00296402/step Wall: 754.784, 0.00296402/step, 0.206592 hours remaining, 207.792969 MB of memory in use. ENERGY: 249080 705.9975 2089.3987 1960.8674 116.3447 -206191.3430 17820.0346 127.1720 0.0000 34442.8065 -148928.7216 300.7976 -183371.5282 -148825.1023 299.5059 -12.1779 19.4061 557207.0869 1.6271 1.5399 PRESSURE: 249120 235.25 -14.205 -60.1332 -39.6177 53.8544 -66.9723 83.4606 -173.066 73.9746 GPRESSURE: 249120 289.921 -27.6602 -90.8665 -24.5689 89.3463 -48.5877 131.598 -165.228 89.716 PRESSAVG: 249120 -22.8933 37.372 -66.7798 44.7635 -8.7136 -44.978 42.7556 -85.2155 -26.2939 GPRESSAVG: 249120 -16.7233 33.665 -68.2334 46.7611 -8.78345 -42.4726 47.3208 -80.8774 -31.9676 TIMING: 249120 CPU: 754.901, 0.00293241/step Wall: 754.901, 0.00293241/step, 0.204356 hours remaining, 207.792969 MB of memory in use. ENERGY: 249120 731.1278 2044.5179 1975.4274 116.8681 -206219.7626 18042.4756 125.0633 0.0000 34300.0251 -148884.2573 299.5507 -183184.2825 -148786.3504 299.2165 121.0263 156.3276 557159.0735 -19.3002 -19.1581 PRESSURE: 249160 104.268 125.894 -98.5612 43.5304 30.3435 211.394 8.34237 25.8636 -211.761 GPRESSURE: 249160 119.844 126.95 -137.119 76.5715 70.057 165.242 -13.869 40.4402 -161.015 PRESSAVG: 249160 130.324 88.2847 37.392 37.4452 -19.6494 92.0666 171.152 -74.1808 29.7754 GPRESSAVG: 249160 127.551 93.8073 35.0863 30.3942 -16.7457 93.0334 168.857 -78.1503 30.3814 TIMING: 249160 CPU: 755.018, 0.00291563/step Wall: 755.018, 0.00291563/step, 0.203155 hours remaining, 207.792969 MB of memory in use. ENERGY: 249160 756.2294 2008.6489 2002.9350 114.7785 -206455.2229 18004.1089 121.3527 0.0000 34564.3941 -148882.7754 301.8595 -183447.1695 -148781.7350 299.6164 -25.7165 9.6285 557679.0534 46.8165 47.0623 PRESSURE: 249200 -93.7653 166.409 -63.5976 24.6588 14.1539 109.792 -79.1262 -29.1352 -113.618 GPRESSURE: 249200 -77.9296 113.846 -18.5978 88.3864 49.1703 37.019 -106.484 -52.6399 -61.8496 PRESSAVG: 249200 14.9582 95.3846 -111.781 -24.1596 39.6152 242.316 -83.3682 72.9135 1.30757 GPRESSAVG: 249200 13.357 93.5243 -106.703 -21.1915 41.2709 227.044 -88.8739 89.3246 2.25182 TIMING: 249200 CPU: 755.133, 0.00289374/step Wall: 755.133, 0.00289375/step, 0.201598 hours remaining, 207.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 249200 740.8536 2047.9617 1996.2713 122.3823 -206144.8223 17956.4577 121.3834 0.0000 34249.2702 -148910.2422 299.1074 -183159.5124 -148815.3682 300.0535 -64.4098 -30.2030 558176.1362 18.6270 18.9599 PRESSURE: 249240 -127.654 88.348 140.327 -43.9746 -185.28 163.773 129.475 57.2092 -111.721 GPRESSURE: 249240 -66.4 47.7841 11.0867 45.1575 -145.001 126.414 218.989 112.133 -112.005 PRESSAVG: 249240 57.5432 54.8537 33.0939 -89.5428 65.1881 42.1375 11.2916 -74.514 -73.1994 GPRESSAVG: 249240 59.2657 48.0648 34.051 -90.9137 60.726 44.2429 24.6388 -82.1243 -70.3634 TIMING: 249240 CPU: 755.251, 0.00293302/step Wall: 755.251, 0.00293302/step, 0.204301 hours remaining, 207.792969 MB of memory in use. ENERGY: 249240 740.0503 2027.5364 2000.8948 122.6034 -205806.5156 17643.5029 112.5917 0.0000 34277.1484 -148882.1878 299.3509 -183159.3362 -148787.4733 299.1661 -141.5513 -107.8018 558275.6995 16.5106 16.5428 PRESSURE: 249280 -196.298 94.9405 -114.017 -5.60014 62.1636 -13.7119 -129.838 -38.8111 -357.324 GPRESSURE: 249280 -122.653 102.19 -71.0007 11.1457 53.572 -160.591 -132.553 38.4074 -333.948 PRESSAVG: 249280 33.9878 126.746 -3.94205 18.2682 -18.448 129.795 -7.00354 67.2427 -32.77 GPRESSAVG: 249280 33.6343 128.831 -5.91292 22.8515 -15.8123 129.795 -7.73575 61.3598 -35.0559 TIMING: 249280 CPU: 755.369, 0.00295295/step Wall: 755.369, 0.00295295/step, 0.205657 hours remaining, 207.792969 MB of memory in use. ENERGY: 249280 760.0009 2074.4176 1977.9570 111.8915 -205839.1042 17637.0626 110.5423 0.0000 34280.0557 -148887.1764 299.3763 -183167.2321 -148791.4118 299.5056 -163.8194 -134.3432 558994.1530 -5.7434 -5.7447 PRESSURE: 249320 3.33624 341.368 10.94 231.978 -213.979 -31.2525 -3.79373 -13.9866 -141.479 GPRESSURE: 249320 63.0778 349.874 31.2348 267.065 -200.525 -55.3742 -63.5779 -29.9336 -116.39 PRESSAVG: 249320 27.4224 104.622 103.197 -1.27269 -19.4704 -47.7845 81.1704 -51.2498 29.2933 GPRESSAVG: 249320 29.9984 113.753 95.235 -4.20868 -20.882 -47.5357 76.7847 -32.9448 28.4162 TIMING: 249320 CPU: 755.487, 0.00296258/step Wall: 755.487, 0.00296258/step, 0.206294 hours remaining, 207.792969 MB of memory in use. ENERGY: 249320 761.2513 2077.3407 1978.2762 105.8407 -205858.9064 17705.1922 110.1442 0.0000 34162.9014 -148957.9597 298.3531 -183120.8611 -148866.2863 300.0750 -117.3740 -84.6125 558501.6615 12.4151 12.5109 PRESSURE: 249360 -256.202 -70.9505 13.9793 -100.888 -101.53 15.3897 44.9766 124.13 -281.05 GPRESSURE: 249360 -232.373 -121.885 54.7208 -110.364 -48.9138 87.5148 93.213 -27.1135 -265.539 PRESSAVG: 249360 37.2303 34.4673 5.78106 -42.6606 -122.964 -30.7446 10.3945 32.5741 5.94599 GPRESSAVG: 249360 43.8926 34.7656 23.1211 -38.8234 -128.157 -27.6253 6.82371 14.4475 6.35715 TIMING: 249360 CPU: 755.605, 0.00295535/step Wall: 755.605, 0.00295535/step, 0.205758 hours remaining, 207.792969 MB of memory in use. ENERGY: 249360 733.2638 2030.4315 1967.4643 112.4614 -205783.1855 17567.4120 110.2007 0.0000 34308.0330 -148953.9187 299.6206 -183261.9517 -148851.4747 299.0993 -212.9273 -182.2756 558498.0042 -26.5960 -25.9691 PRESSURE: 249400 -317.058 118.68 11.9705 159.851 -126.969 -56.7369 48.1414 37.2997 179.242 GPRESSURE: 249400 -246.353 86.7452 9.4474 139.747 -113.327 32.7908 110.523 66.8944 192.296 PRESSAVG: 249400 -163.011 -51.7816 45.6693 -38.634 -26.9851 -53.6323 85.8273 51.7669 136.56 GPRESSAVG: 249400 -169.744 -59.6021 35.2673 -42.4585 -21.9727 -55.02 92.7281 52.4562 137.294 TIMING: 249400 CPU: 755.724, 0.00295093/step Wall: 755.724, 0.00295093/step, 0.205418 hours remaining, 207.792969 MB of memory in use. ENERGY: 249400 716.7728 2038.0691 1962.1375 119.8038 -206008.1545 17723.6599 116.9655 0.0000 34428.0237 -148902.7223 300.6685 -183330.7460 -148807.2561 299.2766 -88.2617 -55.7945 558146.8691 -17.8121 -18.1409 PRESSURE: 249440 14.9643 15.5866 -62.2865 142.369 -179.4 15.9599 -89.8134 100.367 -179.694 GPRESSURE: 249440 9.46813 -60.1614 28.8729 179.653 -99.6288 64.9529 -75.4548 131.957 -165.178 PRESSAVG: 249440 7.47885 -4.41921 -68.2193 86.2414 -20.6454 18.215 -57.0517 116.105 81.708 GPRESSAVG: 249440 4.01781 -11.2662 -65.9318 84.1515 -17.6218 19.5579 -58.6666 121.869 82.4947 TIMING: 249440 CPU: 755.843, 0.00298528/step Wall: 755.843, 0.00298527/step, 0.207775 hours remaining, 207.792969 MB of memory in use. ENERGY: 249440 739.2023 2034.6307 1992.0872 95.3477 -205788.8075 17583.7356 114.7935 0.0000 34236.4847 -148992.5258 298.9957 -183229.0105 -148895.7926 300.1493 -114.7098 -85.1130 558126.5777 22.8471 22.9636 PRESSURE: 249480 -126.266 -77.8717 159.922 20.9231 -36.8034 -117.805 61.257 -65.8272 -51.1887 GPRESSURE: 249480 -112.292 -83.7667 120.004 -6.16264 14.3194 -68.5672 105.474 -1.16225 -18.2742 PRESSAVG: 249480 -0.385331 -7.6773 92.3059 120.808 22.9729 1.29231 17.3248 80.0848 -29.0561 GPRESSAVG: 249480 -1.64903 5.22699 89.2462 116.153 27.8102 -0.43315 11.4717 85.2272 -32.6465 TIMING: 249480 CPU: 755.962, 0.00296603/step Wall: 755.962, 0.00296603/step, 0.206403 hours remaining, 207.792969 MB of memory in use. ENERGY: 249480 696.8514 2068.8655 1968.4327 121.6742 -205856.4214 17770.5471 112.5062 0.0000 34067.9622 -149049.5820 297.5240 -183117.5442 -148957.6709 298.6898 -71.4193 -38.7488 558572.5249 -2.1562 -2.1618 PRESSURE: 249520 -100.278 -75.6591 -143.347 -101.866 53.572 124.649 -167.217 81.7012 -188.526 GPRESSURE: 249520 -131.803 -82.1307 -320.197 -164.199 79.6728 130.429 -67.4977 68.0037 -92.6683 PRESSAVG: 249520 -29.6321 -62.1709 34.2224 -26.6868 7.08292 -1.68272 -33.2789 5.73736 14.9978 GPRESSAVG: 249520 -26.9521 -53.4243 35.5244 -29.5927 -0.598324 3.57074 -13.3349 1.13198 19.7254 TIMING: 249520 CPU: 756.079, 0.00293779/step Wall: 756.079, 0.0029378/step, 0.204405 hours remaining, 207.792969 MB of memory in use. ENERGY: 249520 717.3511 2066.3637 1988.9247 109.2058 -206247.2218 17893.9148 116.4469 0.0000 34350.2107 -149004.8041 299.9889 -183355.0148 -148907.5925 299.0780 -78.4105 -48.2661 557726.5551 -2.5171 -2.6084 PRESSURE: 249560 -81.5152 179.427 -37.689 113.582 9.5423 69.2211 35.3619 -4.15205 154.094 GPRESSURE: 249560 -0.468017 245.094 -127.739 46.1663 37.2916 116.531 -8.89386 -89.2844 142.232 PRESSAVG: 249560 40.4839 81.6877 -76.5677 25.3975 13.8977 157.877 -51.9236 89.7503 -15.3349 GPRESSAVG: 249560 43.7037 66.0599 -83.9472 33.3288 13.5086 152.717 -62.88 86.2723 -18.9873 TIMING: 249560 CPU: 756.198, 0.00297/step Wall: 756.198, 0.00297/step, 0.206613 hours remaining, 207.792969 MB of memory in use. ENERGY: 249560 707.1810 2066.4898 1997.9913 111.3222 -206266.4066 17929.3221 117.6062 0.0000 34372.1494 -148964.3447 300.1805 -183336.4941 -148872.4367 300.3383 27.3738 59.6852 557473.6873 13.0156 12.7417 PRESSURE: 249600 54.2841 -6.47324 -122.931 -37.6134 54.2229 -136.99 -81.8577 -76.7361 -317.902 GPRESSURE: 249600 47.608 5.82568 -66.726 -48.7566 80.8376 -96.024 9.51222 -140.965 -245.281 PRESSAVG: 249600 83.4678 38.7568 17.6101 -12.4947 134.131 -41.5504 75.2911 -44.3563 -86.8578 GPRESSAVG: 249600 83.0682 46.8146 26.1448 -7.06056 135.745 -30.9494 70.386 -46.893 -88.02 TIMING: 249600 CPU: 756.318, 0.00299262/step Wall: 756.318, 0.00299262/step, 0.208153 hours remaining, 207.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 249600 716.5470 2055.1667 2004.9442 108.7335 -206116.1840 17714.0144 115.2091 0.0000 34330.7544 -149070.8147 299.8190 -183401.5691 -148978.6133 299.0224 -69.7982 -38.9452 556738.9915 43.5803 43.5978 PRESSURE: 249640 5.14014 108.932 -72.119 116.672 -152.8 -189.384 5.62035 -140.508 -153.097 GPRESSURE: 249640 40.4257 86.8336 -140.029 135.538 -119.587 -169.296 39.8402 -165.558 -114.098 PRESSAVG: 249640 113.26 65.4291 -70.8833 53.7036 -53.2752 -131.585 -18.5124 -79.1103 -32.8667 GPRESSAVG: 249640 109.154 54.4437 -77.981 49.7023 -49.1359 -135.343 -14.9838 -71.442 -33.7348 TIMING: 249640 CPU: 756.438, 0.00299812/step Wall: 756.438, 0.00299812/step, 0.208502 hours remaining, 207.792969 MB of memory in use. ENERGY: 249640 732.8107 2115.7855 1974.0183 111.6349 -206041.2002 17748.4851 115.1856 0.0000 34148.1881 -149095.0920 298.2246 -183243.2801 -148991.9719 299.1536 -100.2523 -64.4197 557020.5446 9.0395 8.7610 PRESSURE: 249680 -109.302 -132.976 -47.7858 -110.41 39.0005 0.434197 75.6944 19.0689 -104.92 GPRESSURE: 249680 -14.6542 -59.0286 -13.924 -119.21 12.5527 87.1922 4.94765 -6.2369 -72.0799 PRESSAVG: 249680 -9.18173 -98.097 -35.5283 -73.3244 71.3131 -51.2184 61.7077 -3.41621 -170.7 GPRESSAVG: 249680 -7.68851 -91.8216 -23.6832 -66.9086 61.8665 -49.3828 59.5153 -8.47711 -161.695 TIMING: 249680 CPU: 756.555, 0.00293652/step Wall: 756.555, 0.00293652/step, 0.204186 hours remaining, 207.792969 MB of memory in use. ENERGY: 249680 727.1857 2010.5821 1961.9828 100.8234 -206030.8820 17719.1469 120.4078 0.0000 34406.1371 -148984.6161 300.4774 -183390.7532 -148892.5629 298.9821 -58.4071 -24.7271 556510.8961 -36.1896 -35.8390 PRESSURE: 249720 -197.664 -164.09 91.9087 -135.144 -133.686 -122.908 131.524 -128.177 -147.75 GPRESSURE: 249720 -195.458 -65.9079 96.4466 -154.955 -56.1058 -122.336 146.31 -89.8078 -108.448 PRESSAVG: 249720 76.3374 -161.712 14.0818 -132.361 -9.07615 -23.5589 104.339 -22.2221 -23.974 GPRESSAVG: 249720 73.7868 -160.713 5.1798 -130.007 -2.77473 -32.4264 105.169 -19.0364 -27.8921 TIMING: 249720 CPU: 756.672, 0.00293283/step Wall: 756.672, 0.00293283/step, 0.203897 hours remaining, 207.792969 MB of memory in use. ENERGY: 249720 733.3183 2096.6062 1985.0290 110.8972 -206132.5786 17716.7587 117.8214 0.0000 34378.9719 -148993.1758 300.2401 -183372.1477 -148892.0714 300.3113 -159.7000 -120.0040 556994.6839 14.4291 14.3733 PRESSURE: 249760 22.9602 113.243 140.107 92.9487 -56.9411 -81.0311 148.115 -37.1688 -19.8079 GPRESSURE: 249760 36.034 163.436 151.651 63.7192 -24.0258 -98.9823 171.158 -19.9366 28.5678 PRESSAVG: 249760 48.9515 -31.4707 144.143 -38.5265 -82.5846 -62.129 167.216 -46.5724 -29.6989 GPRESSAVG: 249760 49.9794 -27.3252 147.835 -55.417 -83.8585 -59.6122 162.377 -46.4474 -29.1731 TIMING: 249760 CPU: 756.789, 0.00291985/step Wall: 756.789, 0.00291985/step, 0.202962 hours remaining, 207.792969 MB of memory in use. ENERGY: 249760 720.1974 2092.0311 1984.9848 112.4072 -206176.9923 17758.6725 112.8429 0.0000 34405.9328 -148989.9237 300.4756 -183395.8565 -148894.7492 300.2126 -17.9296 13.5253 556483.4414 -21.1107 -21.0174 PRESSURE: 249800 71.7061 74.6356 265.348 21.9753 6.61948 -80.2694 237.523 -67.3265 -85.511 GPRESSURE: 249800 121.831 52.163 202.914 -12.3615 -20.7654 -59.14 298.628 -76.1206 -4.86591 PRESSAVG: 249800 86.5368 30.532 40.7754 0.322736 -108.176 -141.495 22.5654 -92.046 75.3458 GPRESSAVG: 249800 85.3542 22.8281 42.251 12.1852 -104.459 -140.173 34.3746 -89.78 73.0007 TIMING: 249800 CPU: 756.907, 0.00295334/step Wall: 756.907, 0.00295334/step, 0.205257 hours remaining, 207.792969 MB of memory in use. ENERGY: 249800 753.1408 2086.3558 1977.3249 106.6179 -206055.6569 17816.6112 110.8951 0.0000 34214.2106 -148990.5006 298.8012 -183204.7112 -148897.4521 299.8632 -2.3952 32.0666 556912.9305 17.9021 17.9651 PRESSURE: 249840 -117.742 173.674 -211.316 108.329 -213.459 26.6252 -219.764 -52.1225 37.8223 GPRESSURE: 249840 -28.9392 125.281 -195.069 168.891 -217.661 -29.6825 -145.973 -35.2238 53.4924 PRESSAVG: 249840 -92.6416 58.0535 -22.0844 -1.25835 -71.6234 45.3272 -36.6338 -1.557 11.7089 GPRESSAVG: 249840 -94.9071 65.0042 -21.2182 -8.29894 -73.6724 48.5956 -49.8042 -8.72314 15.262 TIMING: 249840 CPU: 757.024, 0.00292196/step Wall: 757.024, 0.00292196/step, 0.203044 hours remaining, 207.792969 MB of memory in use. ENERGY: 249840 715.0056 2053.4423 2001.1601 121.3762 -206200.9483 17822.9624 116.6143 0.0000 34402.6873 -148967.7001 300.4472 -183370.3874 -148863.3155 298.8457 -97.7927 -64.3692 557302.1483 -50.8520 -51.1058 PRESSURE: 249880 185.469 -44.1223 -171.49 -53.8519 -261.427 58.4637 -130.482 17.1235 158.288 GPRESSURE: 249880 256.97 -8.91476 -211.281 -96.1179 -205.221 8.35854 -117.187 78.2336 140.577 PRESSAVG: 249880 64.8693 34.1129 -134.06 -19.6842 -127.429 65.304 -136.121 10.2772 76.9176 GPRESSAVG: 249880 68.6282 33.0461 -135.667 -17.817 -128.235 65.6511 -137.084 19.0194 73.3876 TIMING: 249880 CPU: 757.14, 0.00290957/step Wall: 757.14, 0.00290957/step, 0.202151 hours remaining, 207.792969 MB of memory in use. ENERGY: 249880 725.5112 2060.3708 1973.5274 113.9295 -205883.4001 17624.5231 111.6805 0.0000 34311.0220 -148962.8356 299.6467 -183273.8576 -148861.6234 299.6311 27.4432 64.1091 556140.4007 4.7860 4.5937 PRESSURE: 249920 -27.8448 -44.2952 -8.09071 -13.2726 247.637 148.085 20.9659 149.799 43.9752 GPRESSURE: 249920 -23.3965 -33.6197 50.6628 -50.2122 277.756 95.0465 79.5925 170.545 113.563 PRESSAVG: 249920 42.5321 -49.1324 -118.709 -18.2586 33.1991 29.1657 -75.0526 10.3251 -94.1663 GPRESSAVG: 249920 37.7335 -43.4763 -113.819 -19.8101 34.5739 21.3891 -69.69 6.55038 -90.7937 TIMING: 249920 CPU: 757.257, 0.0029126/step Wall: 757.257, 0.0029126/step, 0.202329 hours remaining, 207.792969 MB of memory in use. ENERGY: 249920 733.8521 2044.1692 1980.7054 112.8925 -205886.3778 17757.3591 111.4174 0.0000 34254.1124 -148891.8698 299.1497 -183145.9821 -148805.8201 298.4281 87.9225 122.6410 557147.4663 -6.1450 -6.1621 PRESSURE: 249960 89.4039 -96.039 210.632 -81.1223 19.2441 -99.9607 245.445 -138.818 53.9457 GPRESSURE: 249960 188.952 -101.19 178.712 -28.4432 28.9084 -126.194 182.505 -189.235 44.5163 PRESSAVG: 249960 121.532 -52.1764 -8.02527 -34.039 22.6747 30.9718 7.18605 28.5921 -10.6676 GPRESSAVG: 249960 125.488 -62.2572 -9.02334 -26.5041 20.3282 30.6381 5.36058 22.4906 -13.3509 TIMING: 249960 CPU: 757.375, 0.00294201/step Wall: 757.375, 0.00294201/step, 0.204339 hours remaining, 207.792969 MB of memory in use. ENERGY: 249960 715.1532 2047.3920 1987.8509 115.1871 -206337.5388 18052.6587 110.5381 0.0000 34388.0637 -148920.6951 300.3195 -183308.7588 -148825.0388 299.9959 54.1979 87.4589 557510.8950 44.5131 44.1551 PRESSURE: 250000 113.012 23.776 -0.179726 13.2002 176.91 246.106 111.206 117.848 -160.32 GPRESSURE: 250000 115.445 -90.6224 -0.350612 99.1714 159.152 266.691 79.7529 60.9681 -37.5275 PRESSAVG: 250000 -3.64848 -82.3786 26.6505 -78.8794 23.3459 34.4217 103.948 -47.5304 -124.092 GPRESSAVG: 250000 -2.769 -81.7227 25.1244 -83.3489 20.5188 46.7673 101.007 -55.7465 -122.009 TIMING: 250000 CPU: 757.495, 0.00300736/step Wall: 757.495, 0.00300736/step, 0.208844 hours remaining, 207.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 716.7043 2061.1387 1988.2585 124.8002 -206268.1610 17932.2373 119.5808 0.0000 34332.9415 -148992.4999 299.8381 -183325.4413 -148900.3230 300.1998 43.2007 79.0230 557416.3824 -34.7983 -34.7531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 250040 174.585 136.944 -165.227 100.457 273.797 -1.17421 -84.913 -163.908 44.3011 GPRESSURE: 250040 216.113 18.4436 -74.4656 192.407 290.278 -41.8549 -138.431 -147.08 79.8719 PRESSAVG: 250040 71.6204 82.2922 -169.585 53.3632 -8.67185 130.83 -72.4904 -35.0487 38.9209 GPRESSAVG: 250040 74.4844 93.1766 -180.557 50.0485 -7.79107 123.733 -64.5278 -30.2348 33.9158 TIMING: 250040 CPU: 758.044, 0.013734/step Wall: 758.044, 0.013734/step, 0.9536 hours remaining, 207.792969 MB of memory in use. ENERGY: 250040 719.4030 2068.2281 1962.6128 108.9343 -206348.4836 18100.0749 109.6881 0.0000 34344.2001 -148935.3422 299.9364 -183279.5423 -148835.5212 300.4525 164.2274 195.4211 556465.8551 33.9565 33.5364 PRESSURE: 250080 125.572 135.304 -136.69 101.742 43.2399 145.247 -54.4798 31.0589 -83.3804 GPRESSURE: 250080 160.603 80.6039 -162.475 159.277 34.0257 84.2413 -2.92852 155.64 -12.0475 PRESSAVG: 250080 61.4139 34.6023 -134.143 8.61062 -110.187 162.516 -48.9798 35.5561 -80.4269 GPRESSAVG: 250080 57.9316 18.7249 -130.295 10.4816 -107.261 171.71 -51.3291 33.3835 -80.2393 TIMING: 250080 CPU: 758.161, 0.00292026/step Wall: 758.161, 0.00292026/step, 0.202731 hours remaining, 207.792969 MB of memory in use. ENERGY: 250080 747.2562 2083.3106 1979.5054 127.7965 -206240.4505 17941.1809 110.7688 0.0000 34289.4614 -148961.1708 299.4584 -183250.6321 -148868.4436 299.9776 28.4772 60.8605 556536.7520 -43.0668 -43.1895 PRESSURE: 250120 294.752 -9.8879 -161.33 -42.25 -4.51049 70.0853 -54.9302 11.7968 81.5992 GPRESSURE: 250120 320.756 -35.7007 -319.31 -14.9725 9.88895 88.5877 46.9987 3.10303 147.097 PRESSAVG: 250120 29.3495 -31.7791 -72.6715 -73.9986 -20.1902 86.5395 23.1093 -13.9951 53.4344 GPRESSAVG: 250120 25.1247 -24.9382 -70.1132 -65.0757 -22.3728 80.5143 25.2033 -2.22129 59.7401 TIMING: 250120 CPU: 758.278, 0.00292697/step Wall: 758.278, 0.00292697/step, 0.203164 hours remaining, 207.792969 MB of memory in use. ENERGY: 250120 701.6146 2032.6072 1989.4578 124.4062 -206512.5421 18105.0148 118.4860 0.0000 34533.2899 -148907.6655 301.5878 -183440.9555 -148808.8316 300.9060 123.9469 159.2473 556000.4142 20.8645 20.8306 PRESSURE: 250160 78.9217 -77.7827 47.5924 -93.5741 117.799 -146.065 78.3332 -47.4176 -174.329 GPRESSURE: 250160 92.6501 -140.648 64.4467 -15.052 143.883 -89.5842 -5.86883 -60.1838 -118.801 PRESSAVG: 250160 16.5991 -28.6237 10.8593 -45.4837 29.2518 -18.9599 81.2763 6.64451 -113.47 GPRESSAVG: 250160 21.4823 -34.3225 12.5095 -50.0496 30.4468 -26.2864 71.1424 -0.338558 -121.613 TIMING: 250160 CPU: 758.396, 0.00293799/step Wall: 758.396, 0.00293799/step, 0.203897 hours remaining, 207.792969 MB of memory in use. ENERGY: 250160 746.7061 2043.8368 1975.5982 115.3381 -206221.9358 17879.0677 101.1788 0.0000 34462.0482 -148898.1618 300.9656 -183360.2100 -148798.3818 300.6445 7.4641 39.2437 556409.1219 -22.5396 -23.2280 PRESSURE: 250200 512.917 111.988 4.73235 122.533 9.24621 -40.3006 5.43099 190.184 -55.5174 GPRESSURE: 250200 532.144 225.791 38.1006 164.815 29.991 -12.9055 23.0805 150.632 10.3447 PRESSAVG: 250200 68.5437 70.1881 98.8038 67.4666 40.2132 -90.8741 94.3793 84.3649 -63.2005 GPRESSAVG: 250200 69.2016 73.0208 96.5311 69.3595 39.3804 -91.6416 94.4634 92.9855 -61.5351 TIMING: 250200 CPU: 758.513, 0.00293124/step Wall: 758.513, 0.00293124/step, 0.203396 hours remaining, 207.792969 MB of memory in use. ENERGY: 250200 744.3585 2017.7119 1974.0601 115.0294 -206378.1858 18085.3600 107.6954 0.0000 34392.2701 -148941.7002 300.3562 -183333.9704 -148845.2722 300.4445 155.5486 190.8266 555208.5002 15.1855 15.6823 PRESSURE: 250240 456.263 64.9133 139.186 64.8668 -129.5 -118.22 211.273 104.682 133.116 GPRESSURE: 250240 474.64 20.5143 137.625 69.0094 -40.2918 -110.689 182.32 97.2541 115.125 PRESSAVG: 250240 135.874 -90.7898 89.3552 -89.3401 -44.2269 -147.441 141.002 85.033 -3.29082 GPRESSAVG: 250240 136.166 -87.9596 87.7545 -92.0637 -44.5787 -143.253 141.178 81.8424 -3.89127 TIMING: 250240 CPU: 758.628, 0.00287829/step Wall: 758.628, 0.00287828/step, 0.199689 hours remaining, 207.792969 MB of memory in use. ENERGY: 250240 767.3713 2050.3329 1965.3423 123.7083 -206328.1427 18033.8835 104.6872 0.0000 34356.1163 -148926.7009 300.0405 -183282.8171 -148829.0968 299.9022 153.2932 183.1577 555183.3373 29.4521 29.2321 PRESSURE: 250280 -76.714 -83.8888 -49.9364 -28.4715 -379.765 -59.0597 -7.73216 128.6 -70.7733 GPRESSURE: 250280 -3.69603 -129.64 -5.76865 -5.61348 -381.383 -145.603 40.3082 160.115 -36.423 PRESSAVG: 250280 187.451 1.83112 -35.9752 32.7951 -218.578 -155.35 15.5164 55.978 58.2883 GPRESSAVG: 250280 185.35 1.46033 -27.2219 31.4906 -223.189 -146.167 18.3137 45.8263 66.4356 TIMING: 250280 CPU: 758.744, 0.00289446/step Wall: 758.744, 0.00289446/step, 0.200779 hours remaining, 207.792969 MB of memory in use. ENERGY: 250280 710.5398 2064.9496 1959.0134 105.1875 -205713.0573 17471.5792 110.8308 0.0000 34346.3370 -148944.6201 299.9551 -183290.9571 -148850.2752 299.8995 -175.7508 -140.5006 556451.2818 9.0537 9.5320 PRESSURE: 250320 25.287 -103.767 -152.682 -46.0055 51.4316 -34.0604 -153.594 87.8312 33.6616 GPRESSURE: 250320 54.1506 -95.5003 -155.064 57.6021 73.9071 -120.451 -136.945 143.245 84.963 PRESSAVG: 250320 -46.8973 -135.096 -62.5193 -72.069 -61.2474 -50.7697 -38.5432 96.8929 137.722 GPRESSAVG: 250320 -49.0574 -139.455 -65.2685 -68.1989 -48.9792 -62.9576 -36.3349 110.706 127.549 TIMING: 250320 CPU: 758.86, 0.00290257/step Wall: 758.86, 0.00290257/step, 0.20131 hours remaining, 207.792969 MB of memory in use. ENERGY: 250320 719.9093 2093.3090 1989.5668 111.2192 -205826.2787 17682.4208 116.7574 0.0000 34303.4877 -148809.6084 299.5809 -183113.0961 -148715.7228 299.7739 36.7934 71.0069 555681.5670 9.8591 9.8374 PRESSURE: 250360 6.6568 -198.289 -91.2301 -179.03 -74.6772 29.0534 -92.5235 108.684 -339.997 GPRESSURE: 250360 31.6041 -226.425 -93.6354 -120.3 -10.8431 3.61072 -75.6964 147.256 -318.334 PRESSAVG: 250360 155.34 -65.567 -65.0408 -16.3956 -78.4551 -165.577 -72.9232 -72.7 -113.945 GPRESSAVG: 250360 159.01 -67.0304 -69.9675 -21.3981 -81.9227 -159.937 -69.3454 -75.4459 -111.163 TIMING: 250360 CPU: 758.977, 0.00293084/step Wall: 758.977, 0.00293083/step, 0.203237 hours remaining, 207.792969 MB of memory in use. ENERGY: 250360 733.2371 2100.2021 1970.8457 105.1534 -205420.6449 17456.5452 112.1926 0.0000 34180.4261 -148762.0426 298.5062 -182942.4687 -148665.5076 298.9963 -136.0059 -99.1908 556605.1995 -12.3534 -11.3585 PRESSURE: 250400 97.7748 -113.1 -112.187 -98.179 -17.698 -96.8976 -83.6352 -30.1985 -123.598 GPRESSURE: 250400 117.392 -189.027 -117.84 3.15759 40.9326 -139.618 -25.5271 -73.6902 -93.7008 PRESSAVG: 250400 29.962 -89.9505 -149.765 -84.7944 119.079 -19.8331 -132.452 43.0402 -189.413 GPRESSAVG: 250400 27.4684 -76.1551 -142.733 -86.7519 118.368 -24.5679 -134.451 42.4819 -186.214 TIMING: 250400 CPU: 759.095, 0.00295165/step Wall: 759.095, 0.00295165/step, 0.204648 hours remaining, 207.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250400 690.2823 2050.5984 1989.8699 109.8696 -205799.8286 17657.7497 109.0490 0.0000 34405.3264 -148787.0832 300.4703 -183192.4096 -148690.0608 299.4438 -14.5070 21.5412 556617.8189 -13.4574 -13.4590 PRESSURE: 250440 -32.8469 -54.3939 -90.0214 -62.8024 -5.12392 -116.775 -80.8711 -38.9168 -267.31 GPRESSURE: 250440 -28.2572 -141.572 -133.492 -121.055 40.741 -209.946 -99.8598 -7.71546 -228.724 PRESSAVG: 250440 72.1887 64.7951 -113.979 58.0296 33.3571 -67.7892 -97.2637 27.4629 -67.5339 GPRESSAVG: 250440 70.8988 63.768 -113.818 52.8068 34.5795 -69.6992 -99.1119 41.3008 -67.7689 TIMING: 250440 CPU: 759.213, 0.00295447/step Wall: 759.213, 0.00295447/step, 0.20481 hours remaining, 207.792969 MB of memory in use. ENERGY: 250440 752.9738 2102.3982 1967.7720 115.7242 -205943.8040 17726.8315 109.0829 0.0000 34401.1819 -148767.8393 300.4341 -183169.0212 -148667.6004 300.4387 -101.7603 -72.0802 556619.9009 12.6706 12.5698 PRESSURE: 250480 -10.5899 -99.8943 -47.1775 -68.4959 -38.1033 13.0331 10.6516 -37.353 283.981 GPRESSURE: 250480 -24.0573 91.164 -84.7784 -94.6904 -20.2494 19.172 86.7671 5.59824 379.261 PRESSAVG: 250480 -56.3796 -10.9253 -0.279943 10.6122 2.84932 -106.02 32.9424 -86.6692 70.3654 GPRESSAVG: 250480 -51.29 -18.8604 -6.20091 17.4325 -6.05877 -104.317 40.9364 -94.7248 73.6547 TIMING: 250480 CPU: 759.332, 0.00296714/step Wall: 759.332, 0.00296714/step, 0.205656 hours remaining, 207.792969 MB of memory in use. ENERGY: 250480 692.1411 2147.8162 1978.9771 114.6025 -205791.4826 17793.9603 107.8657 0.0000 34209.7858 -148746.3339 298.7626 -182956.1197 -148653.7284 300.4803 78.4294 111.6513 556469.5195 5.6117 5.4353 PRESSURE: 250520 -137.092 -117.461 77.2655 -80.3502 58.5536 102.825 61.9752 2.5324 -36.0136 GPRESSURE: 250520 -90.226 -139.462 95.8798 -15.7298 69.3618 90.2478 59.2968 -37.7371 19.2316 PRESSAVG: 250520 -46.5077 -32.6422 -68.2936 0.658518 86.9535 66.9286 -52.1999 -33.3896 64.8545 GPRESSAVG: 250520 -49.8871 -29.1687 -55.6206 9.35119 90.0163 75.7346 -69.9061 -43.2177 65.4411 TIMING: 250520 CPU: 759.451, 0.00296475/step Wall: 759.451, 0.00296475/step, 0.205457 hours remaining, 207.792969 MB of memory in use. ENERGY: 250520 712.2918 2093.4531 1969.5920 118.2090 -205712.0429 17575.2440 114.5862 0.0000 34368.1654 -148760.5014 300.1457 -183128.6668 -148663.8792 299.5709 -38.1842 -0.5442 556219.9967 35.1001 35.1901 PRESSURE: 250560 -131.429 -127.284 57.924 -123.515 90.1773 -112.712 -15.2266 -148.013 -4.27821 GPRESSURE: 250560 -146.299 -64.0339 42.7624 -121.535 176.946 -100.579 -5.01864 -85.2524 33.8115 PRESSAVG: 250560 -49.318 -159.36 18.746 -133.977 39.4824 -24.6537 -24.0884 -87.7555 20.5638 GPRESSAVG: 250560 -46.4954 -156.924 7.98356 -148.266 42.8796 -35.5526 -17.4654 -73.2066 15.7363 TIMING: 250560 CPU: 759.568, 0.00293654/step Wall: 759.568, 0.00293654/step, 0.20347 hours remaining, 207.792969 MB of memory in use. ENERGY: 250560 708.1977 2108.3410 1967.4544 111.9105 -205872.6450 17681.4241 113.9529 0.0000 34487.9655 -148693.3989 301.1920 -183181.3643 -148598.1383 300.7779 -15.1766 21.4864 556362.8883 3.5760 4.0402 PRESSURE: 250600 36.5133 -121.774 96.9487 -192.977 33.6168 -21.1172 66.8841 -57.5325 -141.767 GPRESSURE: 250600 53.6586 -199.103 66.4671 -182.508 18.8285 -22.3521 58.1949 -57.655 -44.5518 PRESSAVG: 250600 -86.7115 45.5801 72.7547 14.3227 -49.3675 21.4729 4.15356 -21.2637 -45.7941 GPRESSAVG: 250600 -86.6736 44.8042 62.7116 9.76661 -52.664 17.4106 17.0683 -21.3061 -43.9189 TIMING: 250600 CPU: 759.685, 0.00291315/step Wall: 759.685, 0.00291315/step, 0.201817 hours remaining, 207.792969 MB of memory in use. ENERGY: 250600 731.8236 2121.3029 1985.2950 111.1689 -205875.9081 17715.7305 121.5975 0.0000 34390.4154 -148698.5743 300.3401 -183088.9897 -148605.3051 300.4528 -23.8789 9.3118 556511.6529 -60.6243 -61.0855 PRESSURE: 250640 -199.364 123.173 -22.1747 78.8965 -76.1037 13.9973 18.1527 48.9804 71.68 GPRESSURE: 250640 -170.333 133.466 -48.128 138.968 -34.3631 -36.1978 21.2393 82.0293 98.6256 PRESSAVG: 250640 -2.13829 88.1631 -1.1281 15.849 65.3021 70.426 9.0571 70.8662 -87.1978 GPRESSAVG: 250640 -6.74408 83.8775 -0.853188 27.322 69.9297 73.8469 1.46044 60.1668 -87.0851 TIMING: 250640 CPU: 759.802, 0.00293085/step Wall: 759.802, 0.00293085/step, 0.20301 hours remaining, 207.792969 MB of memory in use. ENERGY: 250640 732.8093 2075.6018 1989.8802 115.1994 -205583.7095 17542.8192 112.2280 0.0000 34287.6998 -148727.4718 299.4430 -183015.1716 -148633.7465 299.9289 -67.9291 -35.3567 557025.7747 -8.0113 -7.9665 PRESSURE: 250680 86.6768 -72.3806 -31.2272 -87.1994 152.909 129.255 67.127 125.705 -96.652 GPRESSURE: 250680 105.711 -35.4288 -101.879 -93.3058 174.072 99.2604 142.883 156.516 -30.1418 PRESSAVG: 250680 -93.7056 31.9685 -98.154 15.3489 142.295 -94.2448 -13.1091 -80.8222 -41.1314 GPRESSAVG: 250680 -87.8858 31.0986 -86.6442 14.3907 140.814 -86.6079 -8.97652 -81.45 -46.3015 TIMING: 250680 CPU: 759.921, 0.00297214/step Wall: 759.921, 0.00297214/step, 0.205837 hours remaining, 207.792969 MB of memory in use. ENERGY: 250680 728.3651 2132.2257 1985.5584 123.4275 -205925.2632 17757.4518 114.1011 0.0000 34357.8832 -148726.2503 300.0559 -183084.1335 -148632.0919 300.6490 47.6445 83.2138 557035.5378 2.4860 2.2089 PRESSURE: 250720 -201.529 -31.0776 -44.7958 -78.0248 5.97164 -112.341 3.42671 -87.3086 -145.267 GPRESSURE: 250720 -202.459 24.0006 -56.6446 -31.0781 58.471 -143.488 -17.5121 -51.1361 -92.7581 PRESSAVG: 250720 1.49545 54.2318 -132.496 11.8942 18.7058 -142.076 -60.5038 -129.968 -36.2512 GPRESSAVG: 250720 1.16404 60.8325 -128.912 7.07388 18.667 -145.107 -75.7091 -136.508 -35.9386 TIMING: 250720 CPU: 760.038, 0.00291706/step Wall: 760.038, 0.00291706/step, 0.20199 hours remaining, 207.792969 MB of memory in use. ENERGY: 250720 743.2374 2086.4530 1983.5822 116.0335 -205573.3606 17600.0773 121.2537 0.0000 34175.1715 -148747.5519 298.4603 -182922.7235 -148665.3610 298.8414 -113.6083 -78.9154 557787.2294 -5.3500 -5.3692 PRESSURE: 250760 -208.088 39.7695 -223.965 12.5206 -175.197 -153.582 -197.57 -122.106 -44.2877 GPRESSURE: 250760 -128.322 -38.3685 -253.872 49.7256 -189.781 -103.626 -165.195 -76.6702 -9.63185 PRESSAVG: 250760 -80.4096 50.4889 -59.0914 8.94286 72.4181 -97.4099 -20.7072 -72.9474 77.7061 GPRESSAVG: 250760 -82.7084 45.3921 -63.4609 11.6119 70.426 -102.37 -12.6185 -59.9468 80.766 TIMING: 250760 CPU: 760.155, 0.00294414/step Wall: 760.155, 0.00294414/step, 0.203832 hours remaining, 207.792969 MB of memory in use. ENERGY: 250760 739.8500 2038.7686 1973.6334 112.9496 -205548.6745 17624.8430 116.8174 0.0000 34273.1062 -148668.7063 299.3156 -182941.8125 -148572.1421 300.1161 -142.5242 -109.2449 557649.2338 23.2382 22.8279 PRESSURE: 250800 -285.452 -118.761 -106.114 -106.892 -76.5946 45.5196 -65.6491 92.1465 -46.0117 GPRESSURE: 250800 -203.385 -156.187 -152.98 -35.2064 -49.8057 28.2748 -62.8391 39.6508 -57.9127 PRESSAVG: 250800 -42.7445 -33.2534 -18.864 -34.734 -21.9667 -139.581 8.50027 -92.9356 67.5664 GPRESSAVG: 250800 -40.811 -27.0782 -20.047 -40.0063 -20.8065 -132.102 10.3559 -102.466 64.5446 TIMING: 250800 CPU: 760.273, 0.00293011/step Wall: 760.273, 0.00293011/step, 0.202829 hours remaining, 207.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250800 784.5157 2005.6081 2003.9758 103.8229 -205680.5085 17663.9198 120.0262 0.0000 34307.7522 -148690.8879 299.6181 -182998.6400 -148597.2274 299.5919 -136.0195 -103.7013 556175.9395 0.9517 0.9757 PRESSURE: 250840 -218.606 -171.069 -134.012 -99.474 51.3846 181.703 -78.8157 180.886 113.926 GPRESSURE: 250840 -172.513 -142.273 -185.714 -72.6861 48.7874 244.168 -63.6032 193.658 161.001 PRESSAVG: 250840 -178.522 -25.2853 -92.6965 25.1112 173.486 -10.518 -43.6932 29.9498 32.4883 GPRESSAVG: 250840 -178.7 -26.6611 -88.6976 37.3155 174.201 -18.6252 -39.6449 39.6063 32.1713 TIMING: 250840 CPU: 760.389, 0.00290254/step Wall: 760.389, 0.00290254/step, 0.200888 hours remaining, 207.792969 MB of memory in use. ENERGY: 250840 720.9882 2084.1426 1974.9484 98.1357 -205808.5250 17709.9426 112.5052 0.0000 34282.4710 -148825.3914 299.3973 -183107.8623 -148731.4632 300.0492 -17.7651 12.4251 555618.4689 9.1506 9.2243 PRESSURE: 250880 -309.085 -260.307 53.4221 -154.671 398.147 143.031 23.8524 125.136 -132.441 GPRESSURE: 250880 -274.809 -281.904 35.9309 -181.486 377.352 89.1733 111.781 139.526 -34.2715 PRESSAVG: 250880 -168.188 -151.402 61.2227 -61.4174 60.0344 84.6062 61.1932 54.8389 -15.1993 GPRESSAVG: 250880 -167.036 -162.499 56.3414 -68.2511 56.3807 87.9936 53.7031 48.8104 -13.4274 TIMING: 250880 CPU: 760.506, 0.0029401/step Wall: 760.506, 0.0029401/step, 0.203455 hours remaining, 207.792969 MB of memory in use. ENERGY: 250880 714.1808 2067.2393 1960.1434 114.3795 -205807.3161 17659.2541 116.3598 0.0000 34314.4063 -148861.3528 299.6762 -183175.7590 -148757.4365 298.5493 -14.4596 22.7570 555849.0489 -41.1177 -41.3610 PRESSURE: 250920 47.4348 64.5426 -13.3474 140.567 -98.9885 34.0655 19.8611 -45.0991 -149.085 GPRESSURE: 250920 64.1382 -4.90393 -33.6915 230.004 -43.3381 36.542 -21.5209 -48.4084 -120.13 PRESSAVG: 250920 -24.6792 -120.864 48.5519 -28.4984 -15.2228 -30.0041 46.804 -74.1153 -37.0393 GPRESSAVG: 250920 -32.964 -116.775 46.6472 -24.1575 -5.37129 -28.474 52.2171 -72.7286 -38.1066 TIMING: 250920 CPU: 760.622, 0.00290344/step Wall: 760.622, 0.00290344/step, 0.200886 hours remaining, 207.792969 MB of memory in use. ENERGY: 250920 729.2703 2086.7643 1961.3845 113.0128 -205478.4136 17353.3039 110.5057 0.0000 34222.4126 -148901.7595 298.8728 -183124.1721 -148805.4975 299.4579 -66.8794 -33.1098 556126.1258 -25.6471 -25.4806 PRESSURE: 250960 -165.648 32.2065 -89.1409 117.033 -292.177 57.1708 26.4201 -20.1006 -342.389 GPRESSURE: 250960 -104.436 -28.5288 -77.813 113.081 -245.589 127.188 -0.0264923 -13.5136 -337.15 PRESSAVG: 250960 -27.882 75.7493 -33.3721 157.873 -28.3558 136.171 53.3418 33.8668 21.5223 GPRESSAVG: 250960 -21.8915 80.0791 -32.8193 154.937 -35.116 133.527 62.6306 34.8574 22.6012 TIMING: 250960 CPU: 760.741, 0.00297772/step Wall: 760.741, 0.00297772/step, 0.205992 hours remaining, 207.792969 MB of memory in use. ENERGY: 250960 775.8895 2108.3289 1967.9477 122.7950 -205471.0482 17364.7436 102.5202 0.0000 34197.2374 -148831.5860 298.6530 -183028.8234 -148739.9899 298.8163 -266.7382 -229.0584 556615.9877 -11.5718 -11.4688 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 251000 WRITING COORDINATES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART COORDINATES PRESSURE: 251000 -221.471 -69.2428 -44.2347 -57.5202 -91.8125 -57.3132 129.593 -45.2257 -266.568 GPRESSURE: 251000 -154.315 0.768787 44.4873 -62.0963 -52.561 -37.1595 26.1374 -37.3019 -263.134 PRESSAVG: 251000 45.5915 -57.9477 -138.141 -18.1804 85.5134 65.4577 -1.70708 42.1638 -82.5505 GPRESSAVG: 251000 51.2824 -52.4285 -140.746 -21.2208 82.8335 66.1775 -8.84967 40.2731 -83.7984 TIMING: 251000 CPU: 760.873, 0.00329661/step Wall: 760.873, 0.00329661/step, 0.228016 hours remaining, 207.792969 MB of memory in use. ENERGY: 251000 748.3174 2082.4576 1971.9455 110.0401 -205798.3221 17648.5146 108.4867 0.0000 34308.1463 -148820.4140 299.6216 -183128.5603 -148722.7816 299.2395 -193.2840 -156.6699 557489.1398 16.1848 16.7725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 251000 WRITING VELOCITIES TO RESTART FILE AT STEP 251000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 251040 -173.895 154.847 11.3781 119.203 -60.8257 28.302 141.171 118.446 6.21136 GPRESSURE: 251040 -154.043 129.972 45.9528 65.7016 -15.4706 -2.01363 96.4901 116.6 49.208 PRESSAVG: 251040 -21.3354 17.4715 -24.1311 5.47129 41.5649 -24.1191 144.704 30.311 5.52525 GPRESSAVG: 251040 -30.5838 15.2852 -10.8757 15.0427 44.0893 -32.2734 136.208 39.6882 11.6003 TIMING: 251040 CPU: 760.999, 0.0031375/step Wall: 760.999, 0.0031375/step, 0.216975 hours remaining, 207.792969 MB of memory in use. ENERGY: 251040 733.5336 2061.8777 1996.5724 100.2590 -205805.6148 17749.8957 120.8022 0.0000 34202.1638 -148840.5104 298.6960 -183042.6742 -148742.3625 299.6051 -76.1699 -40.1018 557599.9453 8.5849 8.3686 PRESSURE: 251080 -178.192 105.349 4.19807 56.7318 -137.497 14.0171 123.505 89.9585 -85.1288 GPRESSURE: 251080 -166.258 126.234 -84.8255 34.4459 -93.173 55.0047 83.9393 17.2987 -39.3444 PRESSAVG: 251080 -8.20687 37.1795 -71.124 -1.21338 -47.5313 -9.24971 32.3569 86.5681 54.4145 GPRESSAVG: 251080 -6.78434 32.9774 -81.2665 -6.92142 -43.2799 -6.20053 28.9158 75.9813 51.332 TIMING: 251080 CPU: 761.116, 0.0029369/step Wall: 761.116, 0.0029369/step, 0.20307 hours remaining, 207.792969 MB of memory in use. ENERGY: 251080 724.0079 2062.2439 1968.8773 129.9465 -205930.5151 17667.3302 120.5653 0.0000 34373.9669 -148883.5771 300.1964 -183257.5440 -148794.7660 299.1662 -133.6059 -99.5917 557381.8287 -0.4412 0.4226 PRESSURE: 251120 100.257 208.078 -175.039 185.47 4.33689 166.598 -80.4675 224.065 -26.0563 GPRESSURE: 251120 74.7687 196.357 -236.616 133.315 70.3747 107.288 -28.3725 161.681 24.4228 PRESSAVG: 251120 -108.71 167.025 -75.3325 121.931 -61.4069 6.71545 38.2821 83.2729 116.004 GPRESSAVG: 251120 -106.136 164.275 -73.5264 120.538 -62.3956 12.1087 47.1833 84.7711 112.735 TIMING: 251120 CPU: 761.235, 0.00296401/step Wall: 761.235, 0.00296401/step, 0.204912 hours remaining, 207.792969 MB of memory in use. ENERGY: 251120 738.3952 2040.6202 1992.1058 122.9307 -206044.2983 17709.8822 117.1759 0.0000 34486.1048 -148837.0834 301.1757 -183323.1883 -148741.0383 299.6236 26.1790 56.5221 556874.5515 -18.0378 -18.5988 PRESSURE: 251160 201.597 59.7774 -147.91 50.3825 -79.9347 65.0204 -46.45 128.529 195.152 GPRESSURE: 251160 177.461 68.0374 -250.497 105.967 -17.3302 149.636 22.8553 63.0432 257.943 PRESSAVG: 251160 158.31 157.787 -154.038 134.706 -100.049 18.8696 -54.5127 59.148 -28.0194 GPRESSAVG: 251160 156.439 165.622 -158.693 133.286 -95.7784 20.5424 -50.3024 57.5128 -30.5297 TIMING: 251160 CPU: 761.351, 0.00289349/step Wall: 761.351, 0.00289348/step, 0.200004 hours remaining, 207.792969 MB of memory in use. ENERGY: 251160 748.2066 2103.2732 1986.0967 101.9865 -205989.3980 17771.2702 110.4808 0.0000 34308.8653 -148859.2187 299.6279 -183168.0840 -148754.7789 299.6469 105.6050 139.3578 556278.5185 10.0806 10.0436 PRESSURE: 251200 -146.295 -167.15 -160.077 -112.841 -461.938 -131.858 -94.5571 -34.6467 -154.814 GPRESSURE: 251200 -103.506 -221.124 -118.489 -104.982 -444.132 -147.365 -78.5515 -38.3646 -126.308 PRESSAVG: 251200 35.9854 -61.7305 -160.214 -37.5645 -152.921 -88.8124 -78.6967 -13.2746 96.168 GPRESSAVG: 251200 40.0296 -67.2587 -161.806 -35.3317 -159.801 -96.7311 -74.3819 -7.70719 99.4877 TIMING: 251200 CPU: 761.47, 0.00297727/step Wall: 761.47, 0.00297727/step, 0.205763 hours remaining, 207.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251200 726.9669 2080.2220 1978.8186 119.9158 -205358.8390 17299.1670 109.4559 0.0000 34211.5108 -148832.7820 298.7776 -183044.2928 -148740.7240 299.7494 -254.3488 -224.6489 557799.1044 -6.9226 -6.7613 PRESSURE: 251240 -100.532 -56.5699 25.1922 8.7635 -255.599 -127.572 59.4705 -133.362 163.765 GPRESSURE: 251240 -69.5847 -93.4158 57.9877 8.75653 -208.721 -107.06 115.863 -93.1362 189.045 PRESSAVG: 251240 7.29071 -126.134 -25.7584 -61.8373 -163.53 -58.6012 9.91373 9.37507 82.0621 GPRESSAVG: 251240 4.14759 -133.253 -22.3523 -55.92 -156.83 -47.3444 4.80647 6.97508 77.7577 TIMING: 251240 CPU: 761.588, 0.00295534/step Wall: 761.588, 0.00295534/step, 0.204214 hours remaining, 207.792969 MB of memory in use. ENERGY: 251240 726.8789 2088.6782 1970.9198 108.0681 -205380.5921 17459.6069 108.3501 0.0000 34188.4122 -148729.6778 298.5759 -182918.0900 -148638.6262 298.8654 -64.1218 -29.7535 557396.6857 -24.7258 -24.9749 PRESSURE: 251280 -278.429 -114.872 -146.747 -86.2945 -153.663 114.389 -82.7028 -8.56569 -3.50278 GPRESSURE: 251280 -224.694 -68.2915 -198.686 -72.3851 -108.449 128.859 -44.7068 -48.701 3.80363 PRESSAVG: 251280 -59.9734 -32.8763 -39.0158 5.51383 -52.5169 -111.753 20.5154 -189.069 81.9715 GPRESSAVG: 251280 -61.5017 -25.2092 -39.1907 2.69847 -58.2508 -122.343 22.316 -184.165 88.2151 TIMING: 251280 CPU: 761.707, 0.00297351/step Wall: 761.707, 0.00297351/step, 0.205436 hours remaining, 207.792969 MB of memory in use. ENERGY: 251280 737.0722 2053.7312 1963.7844 106.4313 -205592.4045 17382.5566 119.9624 0.0000 34479.1809 -148749.6854 301.1153 -183228.8663 -148646.8083 299.8570 -145.1980 -109.7799 557119.9402 -10.1729 -10.5125 PRESSURE: 251320 -51.999 101.258 9.49229 98.3521 302.991 240.938 23.2958 108.825 317.198 GPRESSURE: 251320 -44.8731 133.717 21.0103 95.7671 348.15 279.946 41.8183 88.501 356.928 PRESSAVG: 251320 -83.3519 13.9843 -19.0181 32.3705 -48.8339 209.385 11.5305 87.4214 150.562 GPRESSAVG: 251320 -79.1243 11.8706 -18.6766 39.4714 -48.9351 217.621 5.74171 86.3714 147.162 TIMING: 251320 CPU: 761.828, 0.00301801/step Wall: 761.828, 0.00301801/step, 0.208478 hours remaining, 207.792969 MB of memory in use. ENERGY: 251320 728.2660 2066.1448 1989.9410 103.9755 -206087.2833 18023.1429 126.4579 0.0000 34245.5418 -148803.8133 299.0748 -183049.3552 -148714.4714 300.3746 189.3968 220.0680 556130.3572 6.1253 6.3677 PRESSURE: 251360 -178.616 -85.8388 -48.3384 -127.138 183.072 197.279 -17.6864 41.9114 36.8894 GPRESSURE: 251360 -62.5175 -118.844 -89.3109 -73.8995 181.756 176.237 -23.079 105.01 27.1339 PRESSAVG: 251360 -83.4071 0.370042 -4.27313 -24.8816 155.635 181.133 21.4871 21.0251 -12.0914 GPRESSAVG: 251360 -87.0958 -3.09011 3.4011 -29.7405 155.498 169.964 18.0737 22.6945 -9.20821 TIMING: 251360 CPU: 761.946, 0.00296105/step Wall: 761.946, 0.00296105/step, 0.20451 hours remaining, 207.792969 MB of memory in use. ENERGY: 251360 755.6168 2026.9248 1976.5212 133.0888 -206168.3009 17886.8842 126.7962 0.0000 34510.3298 -148752.1391 301.3873 -183262.4689 -148664.5417 301.0660 13.7818 48.7910 556186.3338 20.0455 19.7315 PRESSURE: 251400 48.7716 -13.0933 -76.4669 -85.6809 -48.0258 65.6963 -151.192 -28.6879 -114.189 GPRESSURE: 251400 37.3087 12.6232 -78.6423 -59.0227 -0.217669 95.2945 -145.749 -56.8246 -47.7995 PRESSAVG: 251400 -82.944 39.3486 89.9828 -13.6525 124.279 155.028 72.8875 43.5755 -57.2272 GPRESSAVG: 251400 -77.2106 48.0302 90.6584 -20.629 123.862 172.579 75.2603 35.6161 -61.0953 TIMING: 251400 CPU: 762.066, 0.00300169/step Wall: 762.066, 0.00300169/step, 0.207283 hours remaining, 207.792969 MB of memory in use. ENERGY: 251400 747.3690 2107.6005 1988.4420 107.9845 -205652.3725 17686.6562 110.4642 0.0000 34104.2200 -148799.6362 297.8406 -182903.8562 -148705.8517 300.1118 -37.8144 -3.5695 557136.9867 -5.2972 -4.8145 PRESSURE: 251440 -50.7206 169.966 185.209 142.475 -110.85 104.793 49.8523 129.677 -35.2315 GPRESSURE: 251440 15.974 187.18 180.51 103.652 -116.947 26.4539 113.631 216.155 16.5463 PRESSAVG: 251440 -29.0798 74.0753 30.9709 11.3133 68.98 119.27 -87.7573 80.2081 -81.4451 GPRESSAVG: 251440 -33.5745 78.8001 17.1743 14.5115 70.4089 115.768 -85.6395 80.4009 -76.9671 TIMING: 251440 CPU: 762.184, 0.00295919/step Wall: 762.184, 0.00295919/step, 0.204315 hours remaining, 207.792969 MB of memory in use. ENERGY: 251440 728.2707 2118.2294 1984.9570 110.4551 -205735.2863 17672.2339 121.0927 0.0000 34184.4781 -148815.5693 298.5415 -183000.0474 -148718.4842 299.4296 -65.6008 -28.1423 557386.9631 -13.8483 -13.3776 PRESSURE: 251480 -47.5385 -44.4445 7.27252 8.34049 -57.8952 -134.895 -189.841 -86.6385 191.999 GPRESSURE: 251480 58.9677 -4.3525 -21.0232 55.4587 -97.1462 -104.091 -140.597 -83.9117 216.803 PRESSAVG: 251480 31.5332 -112.268 158.624 -87.9151 -98.7986 -33.3414 -9.44887 6.06244 72.7021 GPRESSAVG: 251480 30.9877 -106.849 167.171 -86.1547 -98.636 -32.1676 -10.9865 0.414887 74.6335 TIMING: 251480 CPU: 762.305, 0.00301707/step Wall: 762.305, 0.00301707/step, 0.208279 hours remaining, 207.792969 MB of memory in use. ENERGY: 251480 730.1069 2099.7185 2008.4576 122.3766 -206310.1587 18012.5969 121.9155 0.0000 34321.2689 -148893.7179 299.7362 -183214.9868 -148796.8244 299.7644 28.8553 59.5414 557212.2236 1.8122 2.3284 PRESSURE: 251520 131.135 -138.426 189.603 -110.624 -176.215 -15.0408 43.1829 -16.1779 -22.8799 GPRESSURE: 251520 127.519 -119.268 242.508 -173.991 -146.053 -22.1892 69.4952 23.5672 52.9756 PRESSAVG: 251520 175.376 -118.116 157.338 -79.7116 -241.046 -14.3296 -6.31829 10.4324 -38.449 GPRESSAVG: 251520 177.332 -125.41 158.588 -82.3488 -243.707 -12.6485 -6.89528 14.4211 -38.0728 TIMING: 251520 CPU: 762.423, 0.00294769/step Wall: 762.423, 0.00294768/step, 0.203456 hours remaining, 207.792969 MB of memory in use. ENERGY: 251520 708.7200 2044.6681 1979.6153 113.9904 -206014.8210 17712.3317 113.9367 0.0000 34450.9617 -148890.5969 300.8688 -183341.5587 -148792.1592 299.9910 -22.6534 11.4807 557541.8015 -34.7063 -34.8161 PRESSURE: 251560 -83.5854 12.2708 -23.3948 -8.29522 -167.011 -211.296 -104.784 -208.058 87.1979 GPRESSURE: 251560 -48.9294 12.2008 -92.0638 -30.6251 -116.254 -234.45 -103.639 -184.121 90.036 PRESSAVG: 251560 16.4984 -80.5293 67.6776 -78.3008 76.433 -82.6571 -53.0493 -79.4585 96.9354 GPRESSAVG: 251560 14.1312 -81.147 58.3113 -86.5334 81.2455 -84.3398 -54.0861 -78.4431 94.0785 TIMING: 251560 CPU: 762.543, 0.00299981/step Wall: 762.543, 0.00299981/step, 0.20702 hours remaining, 207.792969 MB of memory in use. ENERGY: 251560 714.6461 2129.7567 1977.5563 119.5283 -206065.2575 17860.1447 121.8359 0.0000 34302.8530 -148838.9364 299.5753 -183141.7894 -148743.6220 299.9647 -54.4662 -25.0491 557168.7212 63.2889 63.1517 PRESSURE: 251600 -17.7565 80.2621 -107.094 38.8659 112.511 -78.4573 -131.48 -177.651 -7.65095 GPRESSURE: 251600 45.8034 128.935 -147.163 26.7981 155.676 -107.3 -76.6658 -167.649 -14.8546 PRESSAVG: 251600 -16.0361 -21.2969 59.5324 -56.56 -103.814 -47.9473 11.3789 -96.6573 21.235 GPRESSAVG: 251600 -8.32225 -15.9414 63.8394 -51.9062 -102.565 -55.6276 12.8947 -89.192 11.9313 TIMING: 251600 CPU: 762.663, 0.003003/step Wall: 762.663, 0.003003/step, 0.207207 hours remaining, 207.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 251600 729.6857 2048.3800 1979.3955 100.9382 -205770.0307 17700.1413 118.0934 0.0000 34218.3432 -148875.0534 298.8373 -183093.3966 -148783.8669 299.0387 29.0344 62.2081 555800.0843 -32.8717 -32.9853 PRESSURE: 251640 -60.8271 146.312 57.3939 132.739 20.1974 76.6484 -17.8193 -21.4767 562.221 GPRESSURE: 251640 -2.23712 122.431 -17.438 169.125 70.2084 29.2757 41.498 79.9538 562.154 PRESSAVG: 251640 -77.835 30.2535 -105.649 2.35975 120.683 -13.8824 -148.031 -103.445 40.1269 GPRESSAVG: 251640 -80.6753 26.9241 -110.266 4.54996 119.684 -18.0246 -148.186 -100.968 42.6052 TIMING: 251640 CPU: 762.782, 0.00297/step Wall: 762.782, 0.00297/step, 0.204897 hours remaining, 207.792969 MB of memory in use. ENERGY: 251640 748.3314 2060.9000 1962.1453 110.2488 -205952.1259 17773.5082 114.1084 0.0000 34312.6905 -148870.1932 299.6613 -183182.8837 -148780.8716 300.0651 173.8638 210.0416 554856.8073 27.6582 27.2045 PRESSURE: 251680 -43.4499 8.86807 283.835 21.1213 -117.06 147.854 195.64 104.201 173.461 GPRESSURE: 251680 -65.6237 -14.7436 249.24 134.716 -54.0756 140.176 186.833 136.365 238.078 PRESSAVG: 251680 -151.227 100.592 139.256 99.1468 -62.13 24.1999 41.6102 -53.655 146.759 GPRESSAVG: 251680 -152.814 99.7627 154.991 105.778 -65.1177 28.1622 27.3622 -58.2653 151.473 TIMING: 251680 CPU: 762.901, 0.00297844/step Wall: 762.901, 0.00297844/step, 0.205446 hours remaining, 207.792969 MB of memory in use. ENERGY: 251680 722.1428 2095.4694 1953.3429 107.7277 -205605.7502 17597.6070 123.6020 0.0000 34203.1147 -148802.7436 298.7043 -183005.8583 -148696.3001 299.7267 4.3170 39.4594 555861.9282 -22.1993 -22.1528 PRESSURE: 251720 -181.31 10.3147 129.875 39.3695 -140.643 173.873 89.1345 187.2 103.995 GPRESSURE: 251720 -82.3701 -34.5298 154.425 13.1331 -110.755 173.371 59.6658 269.787 91.1488 PRESSAVG: 251720 -54.0162 24.2223 204.014 41.2862 44.4815 143.252 145.616 124.007 52.7811 GPRESSAVG: 251720 -54.0107 20.4057 189.735 41.1 46.3346 143.781 160.537 129.966 50.9971 TIMING: 251720 CPU: 763.021, 0.00300254/step Wall: 763.021, 0.00300254/step, 0.207075 hours remaining, 207.792969 MB of memory in use. ENERGY: 251720 702.8916 2092.7348 1975.0404 117.1928 -205631.2885 17442.3876 123.1012 0.0000 34307.0151 -148870.9251 299.6117 -183177.9402 -148771.4187 299.5171 -72.6527 -33.9921 556610.6478 14.4155 14.4403 PRESSURE: 251760 -27.096 -51.3504 145.382 -38.6294 49.887 -15.1355 109.473 66.3036 -113.873 GPRESSURE: 251760 -9.14604 -141.203 189.626 42.1033 51.6646 31.8169 99.302 129.348 -37.3973 PRESSAVG: 251760 31.19 -41.2419 109.963 -14.1746 -1.94835 82.6465 72.0448 144.845 56.8962 GPRESSAVG: 251760 25.1669 -47.3706 114.506 -13.8834 -4.59598 82.3866 63.2458 139.874 65.1399 TIMING: 251760 CPU: 763.14, 0.00298036/step Wall: 763.14, 0.00298036/step, 0.205512 hours remaining, 207.792969 MB of memory in use. ENERGY: 251760 706.0275 2110.9221 1966.1629 109.8036 -205169.4821 17351.6690 118.9242 0.0000 34033.1518 -148772.8209 297.2200 -182805.9727 -148679.7527 299.5716 -30.3606 1.7071 555891.6715 28.7126 28.5703 PRESSURE: 251800 -154.612 -137.884 52.208 -122.363 -130.882 -10.2863 43.5429 69.0848 -285.083 GPRESSURE: 251800 -63.6943 -106.622 43.057 -108.902 -110.118 -50.1757 45.1358 89.4317 -272.702 PRESSAVG: 251800 -62.281 50.1635 50.6284 62.935 60.409 -49.1677 19.6814 32.2506 -99.4114 GPRESSAVG: 251800 -65.6733 50.5306 59.2804 72.1541 63.9783 -47.2147 17.8106 33.0589 -99.3865 TIMING: 251800 CPU: 763.26, 0.00299411/step Wall: 763.26, 0.00299411/step, 0.206427 hours remaining, 207.792969 MB of memory in use. ENERGY: 251800 732.2803 2066.3755 1978.1441 114.1624 -205145.3375 17361.4685 115.2704 0.0000 34075.3457 -148702.2907 297.5885 -182777.6364 -148604.0958 299.6166 -190.1922 -148.8382 556599.6383 -33.7611 -33.6938 PRESSURE: 251840 -333.641 -166.624 19.7985 -138.454 159.859 8.6596 63.7326 -9.94727 41.3927 GPRESSURE: 251840 -253.097 -221.065 23.587 -94.1961 191.322 44.3724 13.1335 -10.213 40.1021 PRESSAVG: 251840 -11.8606 -124.704 -1.20562 -107.921 -1.13812 95.1442 23.0504 128.831 -56.8156 GPRESSAVG: 251840 -3.3722 -127.834 -4.53182 -114.802 -9.17692 97.0048 32.3895 130.211 -59.1048 TIMING: 251840 CPU: 763.378, 0.00295034/step Wall: 763.378, 0.00295034/step, 0.203377 hours remaining, 207.792969 MB of memory in use. ENERGY: 251840 724.3717 2060.7049 1974.4141 105.2037 -205621.7789 17614.4416 111.8000 0.0000 34334.6792 -148696.1637 299.8533 -183030.8429 -148602.2209 300.1331 -44.1296 -7.2245 556816.7979 -23.2715 -23.8847 PRESSURE: 251880 -121.103 -136.168 -131.628 -152.916 -350.33 -95.4945 -113.854 -125.254 17.155 GPRESSURE: 251880 -83.566 -145.91 -79.3584 -136.09 -318.832 -100.316 -99.451 -76.933 52.9711 PRESSAVG: 251880 -29.8796 -14.3446 -40.0728 -4.65322 -22.3783 59.5991 -11.78 25.8249 139.88 GPRESSAVG: 251880 -29.078 2.56265 -45.5324 -14.1022 -20.0754 63.8333 -15.6409 26.7409 136.512 TIMING: 251880 CPU: 763.496, 0.00294095/step Wall: 763.496, 0.00294095/step, 0.202697 hours remaining, 207.792969 MB of memory in use. ENERGY: 251880 752.4750 2046.4291 1982.4627 123.6751 -205797.3709 17606.5098 115.1772 0.0000 34573.3623 -148597.2796 301.9378 -183170.6419 -148500.4795 300.2826 -151.4260 -116.4757 556246.2720 29.2074 29.1195 PRESSURE: 251920 -349.266 63.7001 -20.9461 8.81437 -127.609 89.4305 9.37632 34.7794 -395.972 GPRESSURE: 251920 -289.238 55.9402 -0.44851 -53.6249 -65.5841 4.12903 28.7777 38.6671 -402.399 PRESSAVG: 251920 -54.5227 -127.588 -81.8796 -157.905 -56.455 5.57358 -43.6964 -43.4192 31.8831 GPRESSAVG: 251920 -57.1668 -142.416 -87.1287 -150.327 -49.6644 -5.05143 -39.7856 -38.3238 26.6462 TIMING: 251920 CPU: 763.615, 0.00298743/step Wall: 763.615, 0.00298743/step, 0.205867 hours remaining, 207.792969 MB of memory in use. ENERGY: 251920 687.8833 2029.8888 1990.1958 109.3448 -205070.1281 17186.9547 117.1505 0.0000 34351.5398 -148597.1705 300.0005 -182948.7103 -148503.9130 300.7097 -290.9491 -252.4072 557073.3103 -26.3649 -26.7283 PRESSURE: 251960 -185.727 32.4598 -50.6575 22.3114 -61.4644 -9.04062 -65.7858 -7.49616 -244.086 GPRESSURE: 251960 -98.8865 68.6935 54.8004 49.2786 -109.587 15.7131 -180.906 -123.947 -171.31 PRESSAVG: 251960 -47.5416 89.6963 15.7546 52.4082 47.5405 64.3339 25.7806 28.5668 9.30305 GPRESSAVG: 251960 -49.1734 96.8416 16.7375 48.0346 44.5284 63.7998 23.1951 16.9508 12.6135 TIMING: 251960 CPU: 763.733, 0.00294936/step Wall: 763.733, 0.00294936/step, 0.203211 hours remaining, 207.792969 MB of memory in use. ENERGY: 251960 727.1031 2092.7980 1975.8273 114.8977 -205452.1091 17459.3196 118.5509 0.0000 34358.8215 -148604.7910 300.0641 -182963.6125 -148517.7384 300.2691 -163.7591 -126.5944 557534.3157 3.1007 2.6562 PRESSURE: 252000 16.0119 8.10124 26.8108 -1.28109 -190.695 8.24503 -6.87061 23.6522 -208.241 GPRESSURE: 252000 -8.76158 -54.4779 7.86736 88.6569 -76.4354 -16.8286 54.3613 33.0309 -190.132 PRESSAVG: 252000 102.078 19.116 -79.7257 9.82573 -30.316 -45.6105 -124.48 -36.5638 -59.849 GPRESSAVG: 252000 99.9566 19.4045 -73.8031 15.1836 -26.4321 -43.6471 -130.931 -33.873 -61.3768 TIMING: 252000 CPU: 763.853, 0.00298245/step Wall: 763.853, 0.00298245/step, 0.205457 hours remaining, 207.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 252000 719.1723 2075.9071 1975.1786 110.1590 -205202.8311 17426.7826 116.7387 0.0000 34145.9871 -148632.9058 298.2054 -182778.8929 -148539.2831 300.1801 -127.6415 -91.7762 557273.5067 3.9710 4.0492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 252000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 252000 WRITING COORDINATES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 252000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 252040 142.773 22.692 -189.417 -0.924657 130.457 110.216 -214.889 103.442 15.4887 GPRESSURE: 252040 189.18 95.4117 -218.954 -72.514 157.474 120.871 -231.252 95.606 41.4939 PRESSAVG: 252040 91.9026 33.0809 -59.0168 13.8919 154.647 62.611 -82.9746 69.3028 -143.068 GPRESSAVG: 252040 87.4223 32.6414 -60.6637 16.8877 153.336 71.8754 -82.2052 64.2994 -138.928 TIMING: 252040 CPU: 764.378, 0.0131455/step Wall: 764.378, 0.0131455/step, 0.905434 hours remaining, 207.792969 MB of memory in use. ENERGY: 252040 700.8511 2034.9020 1974.4902 114.4619 -205359.8461 17674.1810 119.9216 0.0000 34212.1646 -148528.8737 298.7833 -182741.0383 -148436.6267 299.8802 96.2394 129.3828 556853.3620 34.4941 33.9435 PRESSURE: 252080 -18.2985 225.181 -55.8676 179.387 5.05103 -55.8084 -74.876 -5.61022 80.0772 GPRESSURE: 252080 -9.55225 87.6161 -38.47 292.226 39.8318 -91.3115 -46.9392 16.6461 137.911 PRESSAVG: 252080 50.4039 121.433 -211.181 89.8739 25.9333 -36.3424 -233.524 -15.9754 -22.3093 GPRESSAVG: 252080 58.5793 119.893 -212.92 80.1627 18.208 -44.1759 -221.22 -14.6916 -23.5305 TIMING: 252080 CPU: 764.496, 0.00293215/step Wall: 764.496, 0.00293215/step, 0.201928 hours remaining, 207.792969 MB of memory in use. ENERGY: 252080 718.1069 2073.9673 1974.8692 121.5331 -205783.4818 17787.9024 113.5724 0.0000 34425.9940 -148567.5365 300.6508 -182993.5305 -148478.1634 299.8767 22.2766 56.0637 556764.9304 18.0093 17.7523 PRESSURE: 252120 -195.015 71.9879 199.342 16.8495 -130.759 -36.6674 94.6631 46.4878 -166.057 GPRESSURE: 252120 -166.668 -42.4041 188.859 -18.4299 -99.7572 -18.3436 75.0865 162.649 -121.748 PRESSAVG: 252120 -67.6313 -26.6535 88.5196 -73.5933 -57.8708 -45.7516 38.4074 25.0141 -12.1266 GPRESSAVG: 252120 -69.0475 -34.3814 96.1169 -67.4462 -58.8272 -34.8839 34.2557 24.3536 -9.60573 TIMING: 252120 CPU: 764.613, 0.00294463/step Wall: 764.613, 0.00294463/step, 0.202754 hours remaining, 207.792969 MB of memory in use. ENERGY: 252120 716.3215 2020.0448 1995.9378 107.5456 -205251.1372 17431.2025 109.0496 0.0000 34279.8006 -148591.2348 299.3740 -182871.0354 -148495.7733 299.7951 -163.9437 -129.3911 557010.0595 -45.8762 -45.8268 PRESSURE: 252160 127.174 36.9135 109.089 -24.7571 76.9784 -179.799 -48.7802 -54.6254 135.269 GPRESSURE: 252160 153.534 -11.3482 210.972 -64.4103 118.667 -210.516 -141.698 -59.5943 166.66 PRESSAVG: 252160 -3.40146 85.1429 112.8 19.245 -44.5775 -153.531 -25.7322 -48.0747 208.186 GPRESSAVG: 252160 -5.1834 91.5377 105.885 12.5155 -44.368 -157.52 -26.9611 -41.0965 209.519 TIMING: 252160 CPU: 764.731, 0.0029411/step Wall: 764.731, 0.0029411/step, 0.202479 hours remaining, 207.792969 MB of memory in use. ENERGY: 252160 685.5766 2068.8002 1951.6197 116.4445 -206070.7796 17798.7527 104.4158 0.0000 34781.0573 -148564.1128 303.7516 -183345.1701 -148466.2995 300.8591 113.1403 146.2869 555312.2889 53.4025 53.3225 PRESSURE: 252200 117.075 -26.62 75.2335 -72.7609 -181.076 -205.065 -49.2972 -83.0105 190.907 GPRESSURE: 252200 116.392 -70.6204 111.669 -145.788 -151.359 -204.691 -70.6053 -71.619 259.398 PRESSAVG: 252200 32.7656 -48.3419 87.8627 -107.166 -174.004 -194.029 -59.1484 -68.9331 77.4546 GPRESSAVG: 252200 33.16 -43.8982 87.1858 -107.552 -165.992 -200.95 -58.9906 -58.3606 69.4914 TIMING: 252200 CPU: 764.85, 0.00295998/step Wall: 764.85, 0.00295998/step, 0.203745 hours remaining, 207.792969 MB of memory in use. ENERGY: 252200 706.0026 2071.9933 1937.6100 121.7876 -205825.7939 17714.5011 112.0836 0.0000 34577.3148 -148584.5009 301.9723 -183161.8157 -148486.2015 300.9738 42.3021 74.8102 556216.1948 -21.2613 -21.1134 PRESSURE: 252240 333.92 166.237 -30.2925 141.011 121.685 42.5892 -177.692 143.483 289.349 GPRESSURE: 252240 330.269 85.7602 -32.5085 135.137 184.901 -7.33785 -152.954 208.193 328.067 PRESSAVG: 252240 52.1476 -57.4357 97.2331 -82.2949 -103.538 -31.2802 -50.3585 84.3149 36.2104 GPRESSAVG: 252240 48.6592 -54.1456 95.5164 -79.0555 -105.234 -34.5348 -49.8566 73.3005 40.2603 TIMING: 252240 CPU: 764.967, 0.00293748/step Wall: 764.967, 0.00293748/step, 0.202164 hours remaining, 207.792969 MB of memory in use. ENERGY: 252240 703.9413 2082.6447 1977.3657 115.2929 -205730.9360 17796.0712 111.1356 0.0000 34446.9563 -148497.5283 300.8338 -182944.4847 -148409.9746 301.3170 248.3179 281.0790 555616.8636 -5.0601 -5.4381 PRESSURE: 252280 146.365 12.8298 -139.153 -29.2913 377.283 122.517 -165.229 105.82 -59.6283 GPRESSURE: 252280 178.271 48.4745 -255.901 -31.9853 367.532 67.1733 -113.077 141.145 10.0673 PRESSAVG: 252280 -27.8774 67.4852 58.5563 23.7433 35.9252 42.7033 -23.8055 75.1084 98.861 GPRESSAVG: 252280 -27.2378 58.2498 56.6657 25.8842 34.8427 53.0958 -17.016 73.2339 100.267 TIMING: 252280 CPU: 765.087, 0.00300576/step Wall: 765.087, 0.00300576/step, 0.20683 hours remaining, 207.792969 MB of memory in use. ENERGY: 252280 702.0887 2027.4176 1984.8204 118.6249 -205485.5066 17636.6276 111.3091 0.0000 34322.6257 -148581.9926 299.7480 -182904.6183 -148489.3356 300.3113 154.6730 185.2900 555717.9326 35.6362 35.9574 LDB: ============= START OF LOAD BALANCING ============== 768.498 LDB: ============== END OF LOAD BALANCING =============== 768.498 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 768.5 PRESSURE: 252320 94.3222 3.1994 -94.8761 -57.3523 224.564 181.966 -63.035 33.9127 248.941 GPRESSURE: 252320 119.464 -47.4151 -50.149 -70.2798 251.17 140.821 -82.4931 63.7414 279.19 PRESSAVG: 252320 -28.5223 75.169 -118.72 37.5083 58.7984 89.9594 -114.787 12.0384 -53.3822 GPRESSAVG: 252320 -23.606 78.582 -108.094 40.9379 57.3593 87.0676 -120.501 16.8062 -57.6141 TIMING: 252320 CPU: 765.207, 0.00300353/step Wall: 765.207, 0.00300353/step, 0.206643 hours remaining, 206.441406 MB of memory in use. ENERGY: 252320 725.7262 2088.7451 1979.1059 103.6237 -205828.7293 17877.9760 102.5514 0.0000 34388.5511 -148562.4500 300.3238 -182951.0011 -148473.5591 299.7936 189.2758 216.6082 555871.5760 -7.7020 -7.9536 PRESSURE: 252360 29.7284 63.9538 -158.106 -14.3209 101.24 279.642 -16.9473 27.8507 -97.0083 GPRESSURE: 252360 133.474 52.8638 -193.017 -36.8181 101.161 263.773 28.0763 28.3022 -99.4295 PRESSAVG: 252360 -26.9143 15.0722 -152.55 -57.574 91.8411 130.95 -60.5864 -86.9506 -98.3145 GPRESSAVG: 252360 -26.1385 9.25314 -165.236 -61.1716 93.4681 121.854 -53.2935 -84.4857 -100.612 TIMING: 252360 CPU: 765.325, 0.00294534/step Wall: 765.325, 0.00294534/step, 0.202606 hours remaining, 206.441406 MB of memory in use. ENERGY: 252360 744.3496 2002.3718 1984.8975 101.1287 -205730.1076 17778.9034 117.9515 0.0000 34403.7679 -148596.7372 300.4567 -183000.5051 -148496.3986 300.4626 11.3202 45.0688 556803.6274 -11.1292 -11.0940 LDB: ============= START OF LOAD BALANCING ============== 768.793 LDB: Largest compute 4820 load 0.028830 is 24.5% of average load 0.117817 LDB: Average compute 0.001720 is 1.5% of average load 0.117817 LDB: TIME 768.795 LOAD: AVG 0.117817 MAX 0.161092 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.441 MB LDB: TIME 768.796 LOAD: AVG 0.117817 MAX 0.161092 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: TIME 768.796 LOAD: AVG 0.117817 MAX 0.161092 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: ============== END OF LOAD BALANCING =============== 768.798 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 768.802 PRESSURE: 252400 -124.943 -106.479 -290.498 -150.512 -1.90213 113.322 -125.556 57.6433 -123.719 GPRESSURE: 252400 -74.2879 -138.097 -321.186 -147.319 46.0599 183.47 -75.1651 105.638 -137.099 PRESSAVG: 252400 58.5074 -8.09906 -188.896 -81.9258 16.6709 140.887 -23.0736 -20.8297 -63.6364 GPRESSAVG: 252400 64.123 -0.0216852 -189.866 -81.5886 15.8571 148.121 -27.354 -21.3169 -67.0179 TIMING: 252400 CPU: 765.451, 0.00313525/step Wall: 765.451, 0.00313524/step, 0.215635 hours remaining, 206.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 252400 706.0298 2085.7996 1982.0546 113.3926 -205544.9843 17554.3336 122.3218 0.0000 34377.6695 -148603.3827 300.2287 -182981.0522 -148498.1962 300.0092 -83.5215 -55.1090 557701.7911 3.8473 4.3207 PRESSURE: 252440 28.0005 52.4951 59.7578 80.849 1.92435 -43.8389 124.84 38.684 -111.73 GPRESSURE: 252440 112.465 26.9775 95.7011 127.584 27.2212 -82.669 110.62 114.64 -118.556 PRESSAVG: 252440 165.772 -153.576 -69.3424 -160.643 77.4222 -8.72422 48.8123 16.1084 -233.788 GPRESSAVG: 252440 159.091 -144.779 -62.9155 -155.871 75.8503 -8.83102 57.3485 14.1251 -224.334 TIMING: 252440 CPU: 765.567, 0.00291832/step Wall: 765.567, 0.00291832/step, 0.200683 hours remaining, 206.605469 MB of memory in use. ENERGY: 252440 736.5981 2018.1263 1989.1634 107.6851 -205578.5986 17597.5188 121.7056 0.0000 34385.2826 -148622.5187 300.2952 -183007.8013 -148520.6497 299.4654 -27.2683 7.0434 557832.9485 3.1352 3.5355 PRESSURE: 252480 16.1824 -226.242 -157.941 -126.486 -397.008 -27.1118 -135.125 108.097 317.673 GPRESSURE: 252480 17.1179 -171.701 -172.912 -156.721 -276.407 32.2518 -107.382 19.0143 306.52 PRESSAVG: 252480 -91.5494 -3.5542 -45.5826 66.6532 -33.9981 5.66256 -2.8598 101.768 48.7345 GPRESSAVG: 252480 -91.4773 -3.97502 -42.7828 45.3029 -35.969 8.90439 -15.2224 96.9454 50.349 TIMING: 252480 CPU: 765.683, 0.00290303/step Wall: 765.683, 0.00290303/step, 0.199599 hours remaining, 206.605469 MB of memory in use. ENERGY: 252480 713.4015 2034.5452 2001.3234 120.5642 -205364.7708 17580.6419 121.2241 0.0000 34234.2381 -148558.8325 298.9761 -182793.0707 -148464.0282 299.8352 -21.0509 15.7437 557432.1333 -25.6043 -25.6991 PRESSURE: 252520 -142.065 -97.2843 40.5922 -20.921 -199.836 -52.1862 -12.7721 161.924 -103.704 GPRESSURE: 252520 -54.7214 -72.33 123.115 -38.6891 -174.236 -53.8444 -73.814 196.569 -115.338 PRESSAVG: 252520 -3.85178 -206.022 -19.4931 -114.639 -193.514 -34.3956 -29.796 149.436 254.039 GPRESSAVG: 252520 -2.9947 -215.092 -26.1477 -91.6724 -183.761 -31.328 -18.0877 145.699 242.178 TIMING: 252520 CPU: 765.799, 0.00289193/step Wall: 765.799, 0.00289193/step, 0.198804 hours remaining, 206.605469 MB of memory in use. ENERGY: 252520 745.9408 2087.2227 1975.1407 105.1558 -205402.3248 17409.3564 126.6112 0.0000 34396.4646 -148556.4325 300.3929 -182952.8971 -148460.5272 300.9952 -148.5348 -114.7651 557081.1887 18.8910 18.4741 PRESSURE: 252560 -59.0728 33.2157 176.087 91.4476 -320.24 -101.553 -23.7227 53.4228 -30.7913 GPRESSURE: 252560 -6.49425 37.9578 237.906 99.8232 -323.475 -163.164 -101.576 102.391 28.236 PRESSAVG: 252560 47.8462 19.5594 84.3237 81.763 -66.0507 -117.268 -38.6944 80.033 -11.4905 GPRESSAVG: 252560 45.1575 24.2466 72.87 74.9579 -73.7314 -120.036 -37.7754 89.4132 -0.637433 TIMING: 252560 CPU: 765.916, 0.00292707/step Wall: 765.916, 0.00292707/step, 0.201187 hours remaining, 206.605469 MB of memory in use. ENERGY: 252560 702.2083 2046.5320 1987.7736 101.4089 -205711.9040 17682.8443 125.8903 0.0000 34518.6027 -148546.6439 301.4595 -183065.2466 -148450.2402 301.3272 -136.7014 -100.5777 557137.6655 -9.8983 -9.7371 PRESSURE: 252600 26.458 -8.98318 -82.5213 34.9665 -144.662 95.0063 -337.549 108.881 -188.826 GPRESSURE: 252600 67.4564 -23.0497 -50.6411 -4.5071 -127.46 127.333 -354.686 79.4789 -145.431 PRESSAVG: 252600 28.1108 -62.1681 70.5489 -8.30139 -159.015 -46.2847 -160.888 26.0945 77.9371 GPRESSAVG: 252600 26.1334 -65.8362 84.4414 -14.6515 -155.728 -46.4396 -169.826 22.2863 76.6463 TIMING: 252600 CPU: 766.033, 0.00292487/step Wall: 766.033, 0.00292487/step, 0.201004 hours remaining, 206.605469 MB of memory in use. ENERGY: 252600 714.6102 2094.0205 1964.8229 108.0250 -205731.3379 17793.3984 128.5360 0.0000 34407.8538 -148520.0710 300.4923 -182927.9249 -148427.4567 300.6279 -102.3431 -68.4783 556877.3889 -17.6557 -17.6493 PRESSURE: 252640 120.76 -23.8833 280.228 -26.2686 -327.06 154.362 95.0079 98.4574 12.3763 GPRESSURE: 252640 173.945 39.7655 327.462 -106.25 -282.217 58.2886 95.2023 140.274 15.7213 PRESSAVG: 252640 106.563 -5.08093 215.553 13.0188 -67.2776 94.7916 -19.5118 68.8958 -117.666 GPRESSAVG: 252640 114.728 -0.713717 215.291 14.3302 -73.9821 103.305 -17.4639 70.8716 -118.278 TIMING: 252640 CPU: 766.15, 0.00290744/step Wall: 766.15, 0.00290744/step, 0.199773 hours remaining, 206.605469 MB of memory in use. ENERGY: 252640 746.6657 2113.5976 1972.7661 125.5582 -206119.4014 17975.8273 118.3744 0.0000 34478.4872 -148588.1248 301.1092 -183066.6120 -148491.9832 301.2816 -64.6413 -30.8502 556266.7240 -26.1270 -25.8439 PRESSURE: 252680 205.24 -166.979 333.327 -153.285 135.561 -88.8644 269.972 -114.382 48.3477 GPRESSURE: 252680 250.04 -132.62 311.442 -192.702 157.841 -69.5178 246.084 -168.541 73.4323 PRESSAVG: 252680 163.743 15.7614 120.525 21.8256 -8.78276 -63.4712 -8.80967 -106.359 -31.3296 GPRESSAVG: 252680 160.607 12.8126 113.477 24.0721 -4.3559 -83.4791 -4.49905 -98.9402 -33.1423 TIMING: 252680 CPU: 766.266, 0.00291372/step Wall: 766.266, 0.00291372/step, 0.200173 hours remaining, 206.605469 MB of memory in use. ENERGY: 252680 744.1905 2083.9884 1959.9015 101.1753 -206096.7314 18007.9548 117.8302 0.0000 34483.0625 -148598.6282 301.1492 -183081.6907 -148499.7023 301.8954 129.7162 160.4377 556524.9191 41.2101 41.0363 PRESSURE: 252720 -146.539 10.5665 -65.5563 19.7915 -48.492 -193.592 -69.9578 -188.027 -417.666 GPRESSURE: 252720 -115.809 99.5497 -18.5403 -58.2973 32.7076 -273.091 -23.0887 -144.336 -425.484 PRESSAVG: 252720 98.2606 -35.7471 48.4343 -30.6526 -29.0267 -97.9687 22.3002 -109.729 -251.475 GPRESSAVG: 252720 99.2042 -31.1772 64.8862 -28.7711 -30.9722 -91.4819 11.6201 -112.971 -250.122 TIMING: 252720 CPU: 766.382, 0.00290078/step Wall: 766.382, 0.00290078/step, 0.199251 hours remaining, 206.605469 MB of memory in use. ENERGY: 252720 730.8158 2037.5227 1981.9391 118.2938 -205706.9741 17520.4318 116.0214 0.0000 34548.3711 -148653.5784 301.7195 -183201.9495 -148550.8547 300.3714 -204.2323 -169.5284 556739.5174 -60.7470 -60.6302 PRESSURE: 252760 26.5606 11.531 -42.6156 -5.09179 131.628 54.2035 -100.497 157.926 -168.994 GPRESSURE: 252760 73.5101 7.51331 -67.9208 -32.6119 195.672 68.1902 -57.5046 131.656 -186.091 PRESSAVG: 252760 56.209 25.5879 -19.166 36.3318 84.701 -85.6241 -47.4968 -33.2039 -145.654 GPRESSAVG: 252760 54.5613 19.309 -35.2334 40.2049 85.0017 -91.7731 -37.8808 -41.6795 -143.88 TIMING: 252760 CPU: 766.499, 0.00292246/step Wall: 766.499, 0.00292246/step, 0.200708 hours remaining, 206.605469 MB of memory in use. ENERGY: 252760 738.6968 2075.3194 1979.7799 121.0851 -205501.4228 17632.5810 112.2821 0.0000 34330.7075 -148510.9711 299.8186 -182841.6786 -148414.2062 299.5327 -3.6018 27.6968 555454.0188 -1.5812 -1.4390 PRESSURE: 252800 -64.5727 111.772 -23.3125 61.2489 -109.922 -209.556 -60.6994 -47.9579 14.0078 GPRESSURE: 252800 25.119 168.378 -39.3397 35.9636 -58.7305 -209.885 -70.8039 62.8482 -27.0548 PRESSAVG: 252800 84.1131 90.7924 -67.8938 50.2341 85.8959 -54.1568 -121.589 85.3563 -59.8976 GPRESSAVG: 252800 94.7822 90.3245 -66.8631 41.836 82.9427 -41.7271 -125.428 94.4019 -65.5961 TIMING: 252800 CPU: 766.615, 0.00290969/step Wall: 766.615, 0.00290969/step, 0.199799 hours remaining, 206.605469 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: 252800 760.6508 2068.2112 1951.6811 104.6707 -205585.5606 17541.3892 112.1206 0.0000 34483.0897 -148563.7472 301.1494 -183046.8369 -148467.2278 301.3613 -53.4956 -20.2221 555933.8144 36.7038 37.3763 PRESSURE: 252840 -220.105 139.415 59.9902 57.6858 -191.669 -12.8059 -94.6771 103.265 -286.704 GPRESSURE: 252840 -186.128 131.405 -47.6048 28.492 -177.054 -20.5372 -120.933 108.627 -233.934 PRESSAVG: 252840 10.9315 142.663 50.7233 72.1193 -43.1574 -64.6693 -33.0588 92.7921 -111.933 GPRESSAVG: 252840 3.52136 138.881 51.1363 74.7778 -40.6762 -67.5865 -33.8802 79.452 -105.99 TIMING: 252840 CPU: 766.733, 0.00293538/step Wall: 766.733, 0.00293538/step, 0.20153 hours remaining, 206.605469 MB of memory in use. ENERGY: 252840 731.1645 2078.9847 1966.2642 114.7728 -205182.3627 17172.3511 119.8937 0.0000 34362.7107 -148636.2208 300.0981 -182998.9315 -148539.6361 300.4204 -232.8257 -199.0387 557216.3010 -48.0529 -47.7150 PRESSURE: 252880 -112.126 170.329 142.944 76.4603 -424.631 -112.891 -12.9338 43.5644 37.315 GPRESSURE: 252880 -19.4922 82.9451 103.306 235.933 -434.986 -70.15 -51.7207 9.81325 61.2087 PRESSAVG: 252880 -48.6755 165.547 78.057 72.6233 -100.445 -55.2715 -89.1844 77.8875 26.3279 GPRESSAVG: 252880 -48.6759 162.988 76.9674 76.5388 -97.697 -59.0697 -86.5238 89.3287 23.8688 TIMING: 252880 CPU: 766.85, 0.00293073/step Wall: 766.85, 0.00293073/step, 0.201178 hours remaining, 206.605469 MB of memory in use. ENERGY: 252880 731.1307 2059.8497 1952.9334 104.1797 -205499.2934 17438.8464 114.5005 0.0000 34496.0028 -148601.8503 301.2622 -183097.8531 -148511.1350 300.9597 -166.4807 -131.0900 556568.3159 -40.9307 -40.8347 PRESSURE: 252920 -101.267 -3.57608 151.772 -72.521 39.5015 19.602 15.1263 58.7614 -207.281 GPRESSURE: 252920 -120.036 -58.9068 161.513 -27.9965 99.6507 53.0281 -2.25628 -1.07569 -147.893 PRESSAVG: 252920 -21.5679 117.744 230.219 34.3506 -21.9874 -26.5271 74.8047 69.6137 -78.5827 GPRESSAVG: 252920 -25.5213 132.231 229.546 34.8164 -18.9192 -25.604 73.0886 69.0464 -76.6094 TIMING: 252920 CPU: 766.968, 0.00293872/step Wall: 766.968, 0.00293872/step, 0.201694 hours remaining, 206.605469 MB of memory in use. ENERGY: 252920 721.7403 2083.2820 1972.7409 111.2969 -205531.4590 17555.4727 109.5564 0.0000 34403.3386 -148574.0310 300.4529 -182977.3697 -148481.6631 300.4973 -89.6822 -56.0926 556332.3514 -40.7126 -40.3500 PRESSURE: 252960 53.8064 296.992 -169.803 184.506 245.842 -58.5174 -215.461 -25.0221 131.621 GPRESSURE: 252960 97.8905 307.697 -109.08 138.465 300.505 -78.1297 -274.232 -44.2921 146.686 PRESSAVG: 252960 -91.2102 83.3024 -12.3582 -7.57763 111.246 -27.5846 -95.4048 7.58918 -23.0929 GPRESSAVG: 252960 -91.7813 75.0534 -0.390057 -9.70207 114.233 -26.0147 -95.6585 1.67891 -24.7917 TIMING: 252960 CPU: 767.084, 0.00290194/step Wall: 767.084, 0.00290194/step, 0.199137 hours remaining, 206.605469 MB of memory in use. ENERGY: 252960 726.9317 2063.5114 1973.0469 120.6784 -205976.2695 17941.1347 114.4881 0.0000 34357.2223 -148679.2561 300.0502 -183036.4783 -148580.2269 300.5851 143.7565 181.6938 555877.3620 -1.0189 -0.7799 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 253000 WRITING COORDINATES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART COORDINATES PRESSURE: 253000 81.9584 -22.0809 163.043 -127.009 17.4836 127.027 103.109 121.942 -75.3241 GPRESSURE: 253000 111.51 -32.4911 159.756 -77.9879 57.9578 120.96 111.131 166.448 -51.1328 PRESSAVG: 253000 -9.33257 124.07 -28.64 7.27757 74.1834 53.8789 -69.8494 55.9326 -29.7074 GPRESSAVG: 253000 -4.2185 127.715 -33.3465 7.18374 67.7143 55.2796 -74.2335 52.5412 -27.2755 TIMING: 253000 CPU: 767.236, 0.00380995/step Wall: 767.236, 0.00380995/step, 0.261405 hours remaining, 206.664062 MB of memory in use. ENERGY: 253000 725.7830 2044.7196 1971.8540 118.7687 -205390.1555 17634.0139 126.7956 0.0000 34138.3922 -148629.8284 298.1391 -182768.2207 -148527.7860 298.6776 8.0393 39.4450 556569.4539 11.7145 12.0734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 253000 WRITING VELOCITIES TO RESTART FILE AT STEP 253000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 253040 32.8825 200.989 63.7033 129.202 239.833 130.899 -25.061 129.528 -169.412 GPRESSURE: 253040 69.9129 269.451 172.27 -50.0193 279.591 86.5357 -66.176 234.587 -147.084 PRESSAVG: 253040 -55.9601 83.5934 -51.3735 -2.10421 22.9712 39.7213 -123.775 50.0663 -136.716 GPRESSAVG: 253040 -52.9397 80.5058 -45.9597 -3.08626 23.2784 30.0896 -125.955 63.875 -140.025 TIMING: 253040 CPU: 767.359, 0.0030749/step Wall: 767.359, 0.0030749/step, 0.210938 hours remaining, 206.664062 MB of memory in use. ENERGY: 253040 731.7649 2061.7067 1976.9410 117.9370 -205332.5916 17615.1487 124.2164 0.0000 34151.6552 -148553.2217 298.2549 -182704.8769 -148453.1350 299.7209 34.4343 67.4735 556490.2274 -56.5683 -56.5620 PRESSURE: 253080 7.14251 125.785 163.701 75.8799 42.6699 85.4262 84.7353 68.3733 -159.446 GPRESSURE: 253080 18.3339 64.7874 75.9208 157.31 90.0485 -18.7086 121.791 83.7521 -112.076 PRESSAVG: 253080 -1.33386 118.656 122.528 62.0002 198.448 51.9186 13.8943 43.3612 -45.8911 GPRESSAVG: 253080 -9.55462 121.088 109.108 61.5129 203.628 59.291 20.3396 35.2362 -43.3447 TIMING: 253080 CPU: 767.475, 0.00289073/step Wall: 767.475, 0.00289073/step, 0.198272 hours remaining, 206.664062 MB of memory in use. ENERGY: 253080 695.3240 2120.7155 1993.9145 111.2316 -205129.8569 17460.8023 111.9913 0.0000 34089.8813 -148545.9965 297.7154 -182635.8778 -148454.3581 299.4643 -36.5445 -1.2313 557257.2731 50.4076 50.2428 PRESSURE: 253120 93.2901 48.0376 -213.77 71.4923 -6.78698 6.7621 -226.794 -44.976 -54.0616 GPRESSURE: 253120 117.707 38.7464 -135.24 112.559 65.5489 -36.965 -282.562 -27.618 -54.2647 PRESSAVG: 253120 -25.7113 131.353 -57.887 116.458 31.8079 -21.9134 -87.7933 -56.5344 -21.9716 GPRESSAVG: 253120 -26.1806 144.825 -58.9081 118.596 34.1922 -28.218 -79.744 -62.312 -24.9209 TIMING: 253120 CPU: 767.591, 0.00290137/step Wall: 767.591, 0.00290137/step, 0.19897 hours remaining, 206.664062 MB of memory in use. ENERGY: 253120 757.0458 2069.1034 1966.1498 126.2893 -205545.5215 17586.2858 118.6832 0.0000 34468.1992 -148453.7650 301.0194 -182921.9642 -148353.6438 299.6805 10.8138 42.9972 557169.6570 -5.2917 -5.6364 PRESSURE: 253160 -237.647 -3.72065 -187.843 39.4325 19.5522 -35.7675 -138.096 -64.5731 -149.248 GPRESSURE: 253160 -194.933 -86.0035 -153.177 14.138 77.7659 -112.629 -214.181 6.32464 -150.61 PRESSAVG: 253160 -28.8806 -32.8553 -74.58 -0.0250756 77.4743 -20.9839 -58.5348 -65.5576 -133.383 GPRESSAVG: 253160 -24.2655 -45.7377 -71.9229 -0.935643 70.9094 -15.3926 -63.0172 -57.5685 -129.71 TIMING: 253160 CPU: 767.707, 0.00291324/step Wall: 767.707, 0.00291324/step, 0.199751 hours remaining, 206.664062 MB of memory in use. ENERGY: 253160 720.2615 2066.7648 1975.1707 115.0317 -205455.9471 17507.1173 113.8419 0.0000 34508.0672 -148449.6918 301.3675 -182957.7590 -148350.9135 300.6051 -122.4476 -89.2589 557297.4499 -28.2630 -27.6887 PRESSURE: 253200 -60.1106 44.0244 16.1866 34.9376 10.894 138.238 124.503 11.8727 -89.8542 GPRESSURE: 253200 -55.3016 62.0517 52.9203 117.454 76.0869 110.069 102.05 -44.6014 -72.1376 PRESSAVG: 253200 -92.67 -9.36345 -104.903 24.3735 41.7363 62.4507 -16.3143 -12.4557 92.1162 GPRESSAVG: 253200 -90.0957 -11.414 -101.305 32.74 36.7812 56.3347 -26.9804 -13.8249 94.8111 TIMING: 253200 CPU: 767.823, 0.00290243/step Wall: 767.823, 0.00290243/step, 0.198978 hours remaining, 206.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 253200 750.6487 2065.8834 1970.2821 106.7759 -205497.2799 17658.3944 112.8996 0.0000 34429.9976 -148402.3982 300.6857 -182832.3958 -148309.8851 300.1608 -46.3569 -17.1174 557417.6460 13.7275 13.8322 PRESSURE: 253240 -223.011 239.166 -68.1568 141.98 -46.1022 188.539 35.3504 85.0527 -350.406 GPRESSURE: 253240 -202.418 226.369 -5.70379 95.232 -25.0719 148.893 -173.922 132.475 -275.391 PRESSAVG: 253240 -109.282 122.459 -171.717 65.2117 105.123 100.895 -64.9874 -7.76357 3.53715 GPRESSAVG: 253240 -109.224 121.668 -170.56 58.2997 104.683 101.6 -54.0773 -15.6787 2.65841 TIMING: 253240 CPU: 767.939, 0.00289858/step Wall: 767.939, 0.00289858/step, 0.198681 hours remaining, 206.664062 MB of memory in use. ENERGY: 253240 705.0227 2051.6941 1952.4743 116.7165 -205497.2718 17494.3318 108.6366 0.0000 34685.2597 -148383.1362 302.9150 -183068.3958 -148282.0395 301.0393 -206.5064 -167.6269 558239.3623 -0.2074 -0.6274 PRESSURE: 253280 -45.3487 201.771 -32.1917 47.6466 307.164 -140.376 90.155 -207.879 -93.8958 GPRESSURE: 253280 5.75496 170.151 -36.1558 34.0366 348.817 -56.002 101.249 -243.749 -93.4878 PRESSAVG: 253280 -49.5638 217.002 -87.6395 75.5829 180.007 164.18 25.9882 77.4896 -39.5602 GPRESSAVG: 253280 -52.7901 221.383 -89.9434 79.4907 187.487 167.034 19.0273 82.8821 -43.7556 TIMING: 253280 CPU: 768.055, 0.00289848/step Wall: 768.055, 0.00289848/step, 0.198642 hours remaining, 206.664062 MB of memory in use. ENERGY: 253280 725.4062 2098.4459 1984.8952 120.9067 -205439.7907 17663.8988 117.1415 0.0000 34333.8086 -148395.2878 299.8457 -182729.0964 -148299.3081 301.5901 55.9730 87.0280 557822.4412 30.2943 30.3137 PRESSURE: 253320 -169.164 153.961 -9.49233 49.3108 274.39 -80.9659 78.3659 -71.1704 25.6153 GPRESSURE: 253320 -105.672 61.7889 3.86847 52.8207 253.451 -39.4818 39.5184 -88.8633 94.3454 PRESSAVG: 253320 -137.808 37.4284 -166.225 -95.3868 221.341 23.2092 -58.7935 -24.9998 -31.3446 GPRESSAVG: 253320 -133.89 36.7059 -161.481 -99.9576 214.342 17.9837 -58.4525 -18.3352 -29.0452 TIMING: 253320 CPU: 768.172, 0.00291703/step Wall: 768.172, 0.00291703/step, 0.199882 hours remaining, 206.664062 MB of memory in use. ENERGY: 253320 747.7015 2058.3274 1967.5011 116.1740 -205544.6086 17733.0732 118.1629 0.0000 34450.3363 -148353.3322 300.8634 -182803.6685 -148260.3281 300.6544 43.6138 80.7082 557016.7207 17.3963 17.1357 PRESSURE: 253360 -409.441 -4.80557 -269.183 -39.311 -305.932 0.68302 -169.787 12.6814 -373.742 GPRESSURE: 253360 -416.302 4.69549 -223.603 -44.9728 -216.79 -6.00541 -102.513 -13.3304 -364.638 PRESSAVG: 253360 -244.746 -20.4768 -123.91 -99.3753 105.34 21.4313 -18.6613 58.1728 -12.6614 GPRESSAVG: 253360 -256.667 -23.3148 -138.981 -98.5564 112.443 23.0276 -7.79997 49.4357 -7.50954 TIMING: 253360 CPU: 768.287, 0.00287822/step Wall: 768.287, 0.00287822/step, 0.19719 hours remaining, 206.664062 MB of memory in use. ENERGY: 253360 688.8485 2064.8663 1979.3640 110.9474 -204674.4647 16989.9831 115.4057 0.0000 34315.3469 -148409.7026 299.6845 -182725.0495 -148314.0199 300.6665 -363.0383 -332.5769 558526.7283 -50.6890 -50.5779 PRESSURE: 253400 -230.859 -97.0421 -170.637 -78.564 -171.705 33.9075 -224.147 37.7415 -197.125 GPRESSURE: 253400 -185.748 -71.6378 -150.123 -79.0744 -151.285 20.0757 -280.862 171.277 -160.555 PRESSAVG: 253400 -157.316 48.4278 -87.1266 46.2403 57.4961 11.74 -49.8977 4.79121 17.205 GPRESSAVG: 253400 -144.246 49.6347 -70.2158 48.8865 48.4632 13.7321 -60.9057 12.6656 12.3417 TIMING: 253400 CPU: 768.404, 0.00293458/step Wall: 768.404, 0.00293459/step, 0.201019 hours remaining, 206.664062 MB of memory in use. ENERGY: 253400 703.1916 2099.8958 1959.8239 112.9962 -205157.5580 17302.2725 116.4293 0.0000 34582.5987 -148280.3499 302.0184 -182862.9486 -148180.6933 301.2934 -199.8964 -165.8628 557363.3801 -27.5382 -27.8136 PRESSURE: 253440 -252.914 -152.296 26.2776 -45.0853 -80.3472 36.9757 -119.462 -5.27087 -98.5059 GPRESSURE: 253440 -252.878 -184.487 32.4296 0.688971 -41.7012 -32.2579 -86.3774 1.82395 -42.0884 PRESSAVG: 253440 -103.324 -122.807 23.5376 -53.8736 50.161 3.41833 -92.7224 -14.263 92.9043 GPRESSAVG: 253440 -102.881 -129.442 18.7735 -57.5053 51.6772 10.9527 -95.6303 -17.6084 91.0386 TIMING: 253440 CPU: 768.522, 0.00295069/step Wall: 768.522, 0.00295069/step, 0.20209 hours remaining, 206.664062 MB of memory in use. ENERGY: 253440 757.0056 2143.7160 1969.8764 112.8347 -205427.8532 17564.4805 111.1385 0.0000 34543.2278 -148225.5738 301.6746 -182768.8016 -148133.8494 301.9212 -143.9222 -112.2227 557039.7595 13.2473 13.2783 PRESSURE: 253480 248.697 -113.315 151.978 28.7151 -22.4789 20.3348 24.263 -72.7169 -121.936 GPRESSURE: 253480 234.719 -126.109 74.5978 70.5714 42.0605 3.71575 38.7704 -59.8594 -67.2686 PRESSAVG: 253480 40.379 -70.0886 136.86 57.1233 57.8516 -36.0613 1.07398 -90.9512 -25.9648 GPRESSAVG: 253480 33.3454 -59.5533 131.375 52.8684 66.5522 -38.7283 9.56312 -97.041 -29.2584 TIMING: 253480 CPU: 768.641, 0.00297276/step Wall: 768.641, 0.00297276/step, 0.203568 hours remaining, 206.664062 MB of memory in use. ENERGY: 253480 723.7020 2052.2684 1947.3853 105.4688 -205599.4836 17874.1598 105.5586 0.0000 34407.6478 -148383.2927 300.4905 -182790.9405 -148288.9014 300.9417 34.7606 69.8369 556186.1198 24.0886 23.5464 PRESSURE: 253520 -69.2389 -90.8059 83.5442 20.55 -65.7408 -191.976 5.22289 -201.516 266.693 GPRESSURE: 253520 -53.1341 -135.92 68.8335 43.7741 -10.2594 -190.19 59.6297 -210.426 295.355 PRESSAVG: 253520 80.3515 -100.507 132.718 25.5067 10.4401 -98.0254 27.4456 -168.63 19.5848 GPRESSAVG: 253520 78.0752 -99.3607 139.992 27.9366 5.21512 -95.6992 20.5831 -168.749 25.3544 TIMING: 253520 CPU: 768.758, 0.00290514/step Wall: 768.758, 0.00290514/step, 0.198905 hours remaining, 206.664062 MB of memory in use. ENERGY: 253520 721.4762 2051.8503 1973.6681 110.0559 -205876.5397 17854.7196 114.6508 0.0000 34522.6749 -148527.4438 301.4951 -183050.1187 -148435.9670 301.2034 43.9044 77.3206 556481.0612 36.7921 36.2149 PRESSURE: 253560 -41.4694 38.4726 17.9003 84.5797 -0.204199 -30.2391 -39.7461 57.6364 -143.178 GPRESSURE: 253560 20.8533 -18.7006 -73.917 94.3434 44.5596 -18.7622 -21.8152 116.312 -151.387 PRESSAVG: 253560 -18.8797 11.2999 23.9514 93.1175 109.381 -32.3202 -38.4985 15.9545 -37.5392 GPRESSAVG: 253560 -11.8105 9.72995 19.8142 95.561 102.809 -35.5192 -37.8574 20.5943 -35.6287 TIMING: 253560 CPU: 768.874, 0.00291825/step Wall: 768.874, 0.00291825/step, 0.19977 hours remaining, 206.664062 MB of memory in use. ENERGY: 253560 755.3578 2100.0805 1969.1753 120.1265 -205691.9781 17740.4158 110.6964 0.0000 34375.5941 -148520.5317 300.2106 -182896.1258 -148420.4000 300.7156 -61.6170 -28.6580 556374.7465 17.6541 18.4566 PRESSURE: 253600 -43.6801 4.94552 106.726 30.4755 50.704 -245.342 106.219 -165.084 -432.638 GPRESSURE: 253600 -16.8617 31.1168 76.5849 -97.6516 94.8151 -216.412 86.3158 -176.217 -401.865 PRESSAVG: 253600 170.582 60.2203 64.3444 100.417 -22.1934 -193.799 30.6223 -116.778 -77.9937 GPRESSAVG: 253600 161.32 59.939 61.8776 98.8978 -12.9392 -191.215 38.645 -124.021 -77.624 TIMING: 253600 CPU: 768.991, 0.00291192/step Wall: 768.991, 0.00291192/step, 0.199305 hours remaining, 206.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 253600 747.8680 2080.5927 1979.4325 112.3640 -205488.7037 17524.1692 108.7659 0.0000 34474.9060 -148460.6054 301.0779 -182935.5114 -148362.4002 300.3160 -141.8714 -107.9706 556913.3387 23.4649 23.5857 PRESSURE: 253640 -59.1172 -38.3247 -238.354 -48.4829 -238.508 -25.3686 -186.614 26.3619 -277.644 GPRESSURE: 253640 -44.9778 -25.9943 -258.245 -163.588 -233.546 -26.6849 -134.448 37.0944 -218.877 PRESSAVG: 253640 17.4337 -40.7586 -11.7782 -43.6036 -0.0730634 -55.2904 2.25217 6.36095 -145.979 GPRESSAVG: 253640 25.5091 -51.1966 -5.61826 -38.1095 -7.20611 -66.6632 2.53084 14.1709 -146.629 TIMING: 253640 CPU: 769.107, 0.00290093/step Wall: 769.107, 0.00290093/step, 0.19852 hours remaining, 206.664062 MB of memory in use. ENERGY: 253640 731.6122 1995.8019 1958.9571 116.4004 -205514.8166 17487.3416 113.6521 0.0000 34571.5236 -148539.5278 301.9217 -183111.0513 -148444.6695 301.4386 -191.7564 -165.8004 556336.6491 -42.8729 -42.7753 PRESSURE: 253680 -60.1153 82.12 14.3303 1.14633 -7.59449 -88.7528 31.9285 -59.4623 136.518 GPRESSURE: 253680 -49.3095 115.413 -7.10379 16.5642 90.7452 -59.827 96.9155 -54.6105 132.053 PRESSAVG: 253680 -74.5131 97.0944 -27.8927 52.7929 -0.488709 -9.13844 24.5786 32.1591 1.29619 GPRESSAVG: 253680 -76.2476 110.531 -32.262 51.4682 -0.695833 -3.07393 11.6128 30.1837 2.67431 TIMING: 253680 CPU: 769.222, 0.00287378/step Wall: 769.222, 0.00287378/step, 0.19663 hours remaining, 206.664062 MB of memory in use. ENERGY: 253680 767.7368 2032.7240 1966.6899 116.1679 -205615.7754 17886.8416 118.6850 0.0000 34243.6117 -148483.3185 299.0580 -182726.9302 -148384.9338 300.5880 22.9360 57.8296 556488.9232 -24.5685 -24.7564 PRESSURE: 253720 -289.469 15.2281 27.3974 -47.8653 -137.668 -65.2009 -12.9215 -85.2145 16.5425 GPRESSURE: 253720 -294.269 -91.9532 35.9141 -12.6636 -114.159 -100.261 -34.0199 19.8217 86.6291 PRESSAVG: 253720 -98.4119 6.88427 92.5489 -69.1483 -24.1269 39.6223 70.6957 47.5309 184.4 GPRESSAVG: 253720 -107.708 -6.21869 95.3856 -68.6009 -18.8109 35.2702 73.2465 47.9679 188.128 TIMING: 253720 CPU: 769.337, 0.00287053/step Wall: 769.337, 0.00287053/step, 0.196376 hours remaining, 206.664062 MB of memory in use. ENERGY: 253720 725.7216 2026.7506 1988.9512 109.7958 -205188.1885 17428.7826 110.0025 0.0000 34237.2113 -148560.9730 299.0021 -182798.1843 -148459.4265 299.2160 -136.8647 -107.2661 557999.1785 20.6204 20.5363 PRESSURE: 253760 -296.794 73.1643 -49.6377 -43.8976 -95.9131 56.1132 -97.7203 -27.4722 -223.996 GPRESSURE: 253760 -236.118 41.7199 -25.1139 -28.3725 -42.472 89.1596 -81.6999 -41.5407 -245.461 PRESSAVG: 253760 -174.872 25.101 57.7943 -54.8275 -50.8598 -17.6526 27.0345 -74.0449 164.278 GPRESSAVG: 253760 -167.483 41.4332 63.4624 -64.4591 -53.2123 -6.67739 30.8396 -74.7709 158.298 TIMING: 253760 CPU: 769.454, 0.00294263/step Wall: 769.454, 0.00294263/step, 0.201276 hours remaining, 206.664062 MB of memory in use. ENERGY: 253760 704.7808 2020.2632 1983.8761 115.6526 -205164.2674 17502.4675 114.8555 0.0000 34135.5120 -148586.8596 298.1139 -182722.3717 -148493.2472 299.3771 -205.5677 -174.6839 559324.8850 -20.4845 -20.7992 PRESSURE: 253800 -140.518 126.197 53.2976 3.34488 -220.526 -65.3781 -60.3266 -63.8526 159.964 GPRESSURE: 253800 -107.497 225.05 146.671 -82.0084 -251.682 14.0163 -165.096 -137.102 256.247 PRESSAVG: 253800 -105.272 41.7112 36.7473 -85.6656 6.36341 -99.1735 -53.9365 -151.417 50.9834 GPRESSAVG: 253800 -100.019 31.5889 28.7471 -82.1605 3.63835 -109.021 -53.57 -147.905 49.2992 TIMING: 253800 CPU: 769.571, 0.00290918/step Wall: 769.571, 0.00290918/step, 0.198956 hours remaining, 206.664062 MB of memory in use. ENERGY: 253800 746.0442 2015.3143 1965.5093 110.8734 -205680.7470 17687.9479 118.7824 0.0000 34378.1732 -148658.1023 300.2331 -183036.2755 -148556.9667 300.1312 -67.0264 -34.3105 558740.1446 -15.9751 -15.6938 PRESSURE: 253840 -93.5617 -26.3652 -46.9991 -108.756 29.1071 68.9921 -169.713 49.7776 157.168 GPRESSURE: 253840 -11.2737 -35.8849 -22.7778 -87.4788 37.7884 -23.6809 -136.932 167.378 162.652 PRESSAVG: 253840 -55.1685 -19.8379 97.5653 -119.287 -211.557 20.1838 -28.1331 18.412 243.931 GPRESSAVG: 253840 -59.4879 -17.0368 93.2476 -116.936 -209.485 19.1835 -32.5128 21.4594 245.068 TIMING: 253840 CPU: 769.689, 0.00294628/step Wall: 769.689, 0.00294628/step, 0.20146 hours remaining, 206.664062 MB of memory in use. ENERGY: 253840 721.2053 2064.3416 1951.5037 106.5782 -205768.2436 17889.4121 114.1331 0.0000 34261.6456 -148659.4239 299.2155 -182921.0696 -148564.3719 299.8900 30.9043 63.0557 558579.3142 -7.5982 -7.9682 PRESSURE: 253880 97.7059 -195.676 178.21 -295.311 27.7347 -60.8799 149.171 -79.7511 -260.5 GPRESSURE: 253880 158.443 -112.194 182.5 -270.224 10.5347 -84.8198 210.863 -50.9089 -210.079 PRESSAVG: 253880 48.4523 -81.6184 130.494 -173.988 37.522 20.1589 55.7761 -0.44287 -17.0305 GPRESSAVG: 253880 50.1331 -80.1163 133.658 -174.637 36.5676 22.4389 63.6055 -0.923851 -17.3359 TIMING: 253880 CPU: 769.805, 0.00290458/step Wall: 769.805, 0.00290458/step, 0.198577 hours remaining, 206.664062 MB of memory in use. ENERGY: 253880 708.7526 2010.3936 1979.7639 119.4015 -205894.0296 17872.4408 115.7627 0.0000 34352.4817 -148735.0327 300.0088 -183087.5144 -148633.5484 300.2527 -45.0197 -13.7002 558099.2146 22.9812 23.1216 PRESSURE: 253920 3.18167 -118.369 120.183 -166.831 -145.63 -74.7666 106.55 -56.4948 -24.2222 GPRESSURE: 253920 19.4223 2.99398 151.167 -281.958 -52.0504 -19.2261 116.643 -80.9985 -42.0939 PRESSAVG: 253920 47.5023 -2.86736 120.785 -80.2806 -70.8667 -22.7243 107.847 -18.477 -89.2885 GPRESSAVG: 253920 37.808 -4.90562 127.893 -90.1679 -62.0779 -24.7167 96.2174 -25.4019 -90.4566 TIMING: 253920 CPU: 769.92, 0.00287423/step Wall: 769.92, 0.00287423/step, 0.19647 hours remaining, 206.664062 MB of memory in use. ENERGY: 253920 741.9372 2069.3751 1947.3220 116.6378 -205800.5002 17840.1856 113.6132 0.0000 34313.4017 -148658.0275 299.6675 -182971.4292 -148561.2057 300.0440 -55.5567 -24.9073 558126.8579 -37.5510 -38.2421 PRESSURE: 253960 -183.68 -108.9 -49.7763 -100.445 -272.472 46.2233 -56.5233 -51.4279 -9.73241 GPRESSURE: 253960 -183.03 -104.599 75.781 -83.8485 -192.417 -0.390052 -181.441 -92.51 26.2196 PRESSAVG: 253960 -13.9391 -89.5049 12.6974 -100.831 -83.0987 56.2552 11.3478 41.7178 159.027 GPRESSAVG: 253960 -6.07888 -99.6056 9.52735 -90.1808 -86.6338 55.2601 18.8772 44.0808 155.09 TIMING: 253960 CPU: 770.035, 0.00287355/step Wall: 770.035, 0.00287355/step, 0.196391 hours remaining, 206.664062 MB of memory in use. ENERGY: 253960 700.2753 2033.2243 1955.4983 110.6943 -205294.4730 17548.8456 116.3402 0.0000 34099.4001 -148730.1949 297.7985 -182829.5950 -148638.1807 299.2350 -155.2947 -116.4092 559376.3180 20.6630 20.7925 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 254000 WRITING COORDINATES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 254000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 254000 -124.361 -88.9309 4.56411 -58.7578 -55.6994 28.0784 -33.124 -125.408 -186.597 GPRESSURE: 254000 -101.406 -43.7769 94.7423 -73.1134 18.8437 48.523 -83.5303 -142.245 -186.976 PRESSAVG: 254000 -140.746 89.5543 39.863 108.455 66.5057 11.6865 26.4485 -126.409 -96.6374 GPRESSAVG: 254000 -143.318 91.5043 47.944 115.87 64.452 9.99499 18.721 -116.114 -90.9374 TIMING: 254000 CPU: 770.214, 0.00448245/step Wall: 770.214, 0.00448245/step, 0.306301 hours remaining, 206.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 254000 696.0422 2073.4922 1971.1684 106.3870 -205192.9485 17424.4433 109.0736 0.0000 34120.3935 -148691.9484 297.9819 -182812.3419 -148591.4808 298.4149 -122.2188 -89.8459 559237.4880 -56.9591 -56.6011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 254000 PRESSURE: 254040 -316.19 -25.5133 57.3908 1.90688 -100.521 59.3759 -29.8831 -56.0972 161.323 GPRESSURE: 254040 -284.814 -52.1757 -42.7122 101.841 -95.8559 114.53 6.3186 -42.156 222.034 PRESSAVG: 254040 -146.1 -20.8977 5.77045 9.42436 119.773 76.1666 -71.0871 -65.7945 119.529 GPRESSAVG: 254040 -144.573 -12.2175 -1.59014 1.28768 116.925 74.9354 -62.208 -80.2308 119.186 TIMING: 254040 CPU: 770.335, 0.00301805/step Wall: 770.335, 0.00301805/step, 0.2062 hours remaining, 206.664062 MB of memory in use. ENERGY: 254040 706.7736 2077.9785 1949.6982 115.9932 -205712.8900 17704.4849 109.6076 0.0000 34377.5818 -148670.7722 300.2280 -183048.3540 -148571.2566 299.3495 -85.1294 -52.8786 558870.0012 31.0671 30.5127 PRESSURE: 254080 4.55411 -8.12389 188.279 38.2358 -104.392 170.08 116.894 138.452 14.4495 GPRESSURE: 254080 5.21457 -26.8897 174.558 65.2807 -33.3281 110.238 77.0875 156.823 48.1069 PRESSAVG: 254080 -51.9698 42.1449 26.7201 74.1995 47.7125 63.8652 -45.5347 -18.2962 87.1953 GPRESSAVG: 254080 -52.9788 34.3189 12.3133 87.1691 50.4926 75.4698 -33.7597 -18.1995 86.3932 TIMING: 254080 CPU: 770.452, 0.00293674/step Wall: 770.452, 0.00293674/step, 0.200612 hours remaining, 206.664062 MB of memory in use. ENERGY: 254080 722.1090 2025.5369 1954.8301 123.5785 -205670.1043 17844.1807 114.0832 0.0000 34184.9490 -148700.8369 298.5457 -182885.7859 -148609.2383 298.2814 -28.4627 6.6645 558372.0300 27.6460 27.9690 PRESSURE: 254120 140.326 116.1 147.075 152.984 126.167 47.311 86.5313 108.613 -21.2577 GPRESSURE: 254120 173.681 29.0611 138.18 162.15 154.402 103.418 -0.258055 136.601 29.0509 PRESSAVG: 254120 -0.836687 3.06072 137.072 52.0779 26.6209 85.2559 66.7294 99.6985 -62.9477 GPRESSAVG: 254120 -0.472356 2.1312 148.535 44.4761 26.8664 82.3658 52.9522 96.9012 -62.9706 TIMING: 254120 CPU: 770.568, 0.0029059/step Wall: 770.568, 0.00290589/step, 0.198473 hours remaining, 206.664062 MB of memory in use. ENERGY: 254120 752.9746 2092.4821 1964.7162 109.9037 -205850.0210 18052.8962 117.5857 0.0000 34111.0026 -148648.4599 297.8999 -182759.4626 -148550.1480 298.9819 81.7452 119.0445 557708.2355 -12.3879 -12.1922 PRESSURE: 254160 232.919 58.7278 -88.7536 69.9454 1.43348 32.4224 -66.0413 201.81 -203.334 GPRESSURE: 254160 329.057 29.333 -78.9954 123.648 24.4106 -32.4599 -40.3185 232.176 -212.783 PRESSAVG: 254160 131.962 126.62 -9.28105 147.092 54.1909 -10.5658 -29.8959 127.912 -104.357 GPRESSAVG: 254160 133.573 129.214 -2.13854 145.541 54.6517 -3.98897 -28.5225 135.719 -106.569 TIMING: 254160 CPU: 770.685, 0.0029114/step Wall: 770.685, 0.0029114/step, 0.198816 hours remaining, 206.664062 MB of memory in use. ENERGY: 254160 751.5969 2028.6300 1961.5612 108.4288 -205541.6247 17832.3200 118.3239 0.0000 34163.2505 -148577.5134 298.3562 -182740.7639 -148480.6659 298.4282 10.3396 46.8948 558104.1303 27.2654 27.2185 PRESSURE: 254200 -72.471 -70.4935 -55.6798 -54.4252 -210.66 -143.268 8.6661 -18.5012 -258.058 GPRESSURE: 254200 16.4108 54.5941 9.60311 -110.154 -212.502 -98.6562 -34.1357 -79.639 -258.165 PRESSAVG: 254200 -3.19653 -39.7974 -82.0409 -32.4848 88.0398 -97.2703 -32.001 45.9083 -74.0583 GPRESSAVG: 254200 -3.63131 -31.4121 -87.3845 -31.8934 81.6478 -110.917 -32.6021 45.6239 -68.7051 TIMING: 254200 CPU: 770.8, 0.00288383/step Wall: 770.8, 0.00288383/step, 0.196902 hours remaining, 206.664062 MB of memory in use. ENERGY: 254200 679.9561 2050.3811 1973.3793 126.6416 -205649.5607 17593.6430 110.1162 0.0000 34591.2853 -148524.1580 302.0943 -183115.4434 -148421.6344 300.5008 -180.3965 -151.4187 558871.7461 3.5950 3.1038 PRESSURE: 254240 136.147 -11.4094 -189.973 9.77812 7.94792 129.992 -132.16 134.402 -195.458 GPRESSURE: 254240 190.005 -58.3786 -171.278 35.4365 23.7904 87.1336 -56.3279 220.439 -151.661 PRESSAVG: 254240 101.374 -3.37824 -64.2742 20.484 -36.4509 81.0299 1.80135 147.478 -87.0643 GPRESSAVG: 254240 98.8866 -3.94596 -59.676 22.0188 -34.7617 86.0007 0.253254 153.216 -86.6287 TIMING: 254240 CPU: 770.914, 0.00285553/step Wall: 770.914, 0.00285553/step, 0.194938 hours remaining, 206.664062 MB of memory in use. ENERGY: 254240 699.2355 2081.0886 1949.6323 132.0744 -205897.6205 17793.1025 106.8597 0.0000 34585.2060 -148550.4213 302.0412 -183135.6274 -148449.9146 301.7670 -17.1208 20.7116 558755.4377 -7.3803 -7.5013 PRESSURE: 254280 -137.933 -26.0623 -257.053 -12.2296 -387.059 -75.0716 -249.513 -102.41 -105.554 GPRESSURE: 254280 -109.359 7.75643 -236.759 -2.33142 -323.168 -58.4957 -286.234 -73.3851 -100.761 PRESSAVG: 254280 47.9744 69.4012 -118.366 79.0315 -58.9022 -11.4174 -85.6995 -18.7031 25.3136 GPRESSAVG: 254280 50.8231 66.4114 -125.609 80.4682 -53.0284 -12.2241 -81.1473 -17.3035 17.0524 TIMING: 254280 CPU: 771.03, 0.00289917/step Wall: 771.03, 0.00289917/step, 0.197884 hours remaining, 206.664062 MB of memory in use. ENERGY: 254280 744.0029 2045.8536 1959.5414 118.7804 -205375.5704 17416.3403 118.8431 0.0000 34359.2604 -148612.9483 300.0680 -182972.2087 -148520.4275 300.7445 -210.1818 -177.7627 559280.4721 4.7953 4.9490 PRESSURE: 254320 159.113 -78.2952 -75.38 -52.8977 63.8762 50.5381 -44.3601 -76.6418 177.252 GPRESSURE: 254320 155.067 -126.528 -19.3495 -52.4773 115.331 19.5778 -78.574 -73.2755 219.852 PRESSAVG: 254320 -74.4567 -4.76778 1.15911 18.0944 -11.3211 49.1523 4.87141 -33.8871 55.8555 GPRESSAVG: 254320 -76.0059 -6.06711 3.48719 30.4407 -12.1329 52.0016 2.03597 -40.1736 56.9714 TIMING: 254320 CPU: 771.147, 0.00290658/step Wall: 771.147, 0.00290658/step, 0.198358 hours remaining, 206.664062 MB of memory in use. ENERGY: 254320 667.4878 2043.0774 1978.2219 121.4603 -205801.5621 17952.7542 111.6345 0.0000 34342.4435 -148584.4827 299.9211 -182926.9261 -148484.3155 299.8107 133.4138 163.4167 559025.2669 -9.9741 -10.3892 PRESSURE: 254360 168.473 -100.34 32.613 -46.0913 65.1943 40.3745 71.8593 -189.493 89.7741 GPRESSURE: 254360 216.485 -139.698 58.4115 -127.131 145.024 49.5985 41.3199 -92.7639 64.3039 PRESSAVG: 254360 73.8913 -43.6531 33.7011 -2.00861 -9.78746 151.335 91.5236 -40.0176 12.7464 GPRESSAVG: 254360 68.5145 -36.3016 39.9751 -20.2611 -8.08381 152.283 97.204 -48.1577 16.8792 TIMING: 254360 CPU: 771.262, 0.00288783/step Wall: 771.262, 0.00288783/step, 0.197046 hours remaining, 206.664062 MB of memory in use. ENERGY: 254360 757.9021 2014.8967 1977.2790 114.8274 -205957.7964 17953.1362 110.1185 0.0000 34464.2648 -148565.3716 300.9850 -183029.6364 -148474.9065 300.0088 107.8139 141.9375 557853.9994 25.6167 25.7700 PRESSURE: 254400 -33.4824 69.5738 -164.355 137.227 116.287 -21.6977 -81.9885 -96.6744 77.6444 GPRESSURE: 254400 7.00962 85.899 -180.081 145.316 153.234 -9.92948 -76.1111 -33.2992 110.616 PRESSAVG: 254400 -8.6253 -9.90218 -168.041 56.0878 -9.49839 -22.4126 -110.646 -190.89 -20.8408 GPRESSAVG: 254400 -6.14988 -17.3513 -178.112 69.4373 -10.2949 -27.5804 -112.006 -175.447 -22.9935 TIMING: 254400 CPU: 771.378, 0.00288972/step Wall: 771.378, 0.00288972/step, 0.197143 hours remaining, 206.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 254400 754.5489 2053.1491 1971.6626 111.1067 -205819.4678 17865.0122 103.8074 0.0000 34497.3087 -148462.8723 301.2736 -182960.1810 -148380.0236 301.0105 53.4831 90.2866 558561.7772 -12.9881 -13.1461 PRESSURE: 254440 -37.9216 -185.461 80.0345 -118.676 20.5024 -30.5593 135.333 -6.81457 -201.703 GPRESSURE: 254440 40.7588 -173.962 37.0944 -87.5049 36.2808 2.9439 31.4715 -91.1151 -187.3 PRESSAVG: 254440 22.9937 32.0051 -15.0742 97.6763 113.227 -4.73208 74.6664 -22.0201 -115.279 GPRESSAVG: 254440 20.9688 34.7647 -13.7992 86.2954 116.09 -2.26982 66.0504 -28.5144 -114.968 TIMING: 254440 CPU: 771.493, 0.00288161/step Wall: 771.493, 0.00288161/step, 0.196558 hours remaining, 206.777344 MB of memory in use. ENERGY: 254440 770.0859 2037.9971 1957.6603 120.0730 -205575.1473 17699.2842 107.7878 0.0000 34434.3645 -148447.8945 300.7239 -182882.2590 -148353.7234 300.8510 -73.0408 -36.7533 558717.2006 6.9805 7.3636 PRESSURE: 254480 -165.212 63.9859 166.36 91.8229 -87.2579 -27.229 116.313 -14.0466 102.002 GPRESSURE: 254480 -108.101 98.3231 203.564 94.7236 -59.171 -54.7901 140.672 46.671 116.505 PRESSAVG: 254480 -155.231 32.4158 34.5078 76.6556 125.06 -49.2274 15.8529 -30.1086 -62.8531 GPRESSAVG: 254480 -152.261 36.0219 33.0566 72.4929 119.55 -46.7526 31.249 -26.0487 -60.69 TIMING: 254480 CPU: 771.609, 0.00289576/step Wall: 771.609, 0.00289576/step, 0.197491 hours remaining, 206.777344 MB of memory in use. ENERGY: 254480 740.9649 2074.1310 1976.8262 136.7916 -205530.0305 17666.0812 106.6540 0.0000 34276.1224 -148552.4592 299.3419 -182828.5816 -148455.3407 300.0204 -50.1558 -16.9223 558352.0386 -31.0082 -31.1338 PRESSURE: 254520 140.39 -25.3592 392.45 -28.2159 -298.681 142.286 320.376 208.984 -284.595 GPRESSURE: 254520 179.44 15.1907 312.499 24.5535 -199.757 191.573 367.574 205.725 -318.323 PRESSAVG: 254520 -22.1602 -19.0132 290.169 -6.30534 69.5548 95.1024 224.052 133.446 -67.1996 GPRESSAVG: 254520 -21.7132 -30.2316 284.955 5.67462 79.2338 89.2388 216.883 127.296 -76.3754 TIMING: 254520 CPU: 771.725, 0.00290608/step Wall: 771.725, 0.00290608/step, 0.198162 hours remaining, 206.777344 MB of memory in use. ENERGY: 254520 743.3781 2036.9408 1968.8747 125.7876 -205307.7196 17437.4906 106.4617 0.0000 34373.9064 -148514.8797 300.1959 -182888.7861 -148421.8483 300.0250 -147.6285 -112.8800 558437.1901 -6.6017 -6.2849 PRESSURE: 254560 -115.899 -73.682 -0.32006 -65.802 -182.46 -40.8219 -24.6936 94.781 -161.143 GPRESSURE: 254560 -125.832 5.96498 -13.6184 -113.696 -141.035 51.3618 -21.8532 113.444 -71.4902 PRESSAVG: 254560 -14.1609 20.571 105.245 17.2662 -0.409741 -2.58771 59.8489 119.228 1.32699 GPRESSAVG: 254560 -9.60169 34.1231 117.401 10.9764 -9.8364 4.21997 50.5814 116.801 5.69653 TIMING: 254560 CPU: 771.841, 0.0029094/step Wall: 771.841, 0.00290939/step, 0.198356 hours remaining, 206.777344 MB of memory in use. ENERGY: 254560 724.1304 2078.7866 1960.9483 111.1039 -205568.3708 17491.3858 107.9057 0.0000 34469.8335 -148624.2765 301.0336 -183094.1100 -148528.1159 300.2658 -153.1676 -112.7858 558467.3350 -4.4145 -4.5805 PRESSURE: 254600 -60.9591 78.4642 -47.4593 60.0866 -17.9362 -128.414 -89.4964 -18.8526 -69.4088 GPRESSURE: 254600 -20.8708 49.273 -134.155 42.4756 12.6347 -90.6205 -60.7778 -53.0126 -34.3903 PRESSAVG: 254600 23.2372 -51.2672 -11.6334 -60.2735 -19.6934 -77.9885 -52.5974 43.5879 122.65 GPRESSAVG: 254600 24.9951 -57.2248 -20.2309 -64.1672 -22.2384 -81.1218 -39.5038 47.7137 124.068 TIMING: 254600 CPU: 771.958, 0.00291709/step Wall: 771.958, 0.0029171/step, 0.198849 hours remaining, 206.777344 MB of memory in use. ENERGY: 254600 717.0487 2067.7361 1960.5266 103.9926 -205222.6301 17429.4944 113.4909 0.0000 34079.7102 -148750.6304 297.6266 -182830.3406 -148654.0233 299.0431 -49.4347 -14.2088 558580.7727 42.0647 42.2749 PRESSURE: 254640 140.647 -46.2695 -1.59832 -96.0358 -111.618 -69.7296 -72.548 -63.1563 -26.4628 GPRESSURE: 254640 148.2 -146.161 -4.77992 -26.7929 -118.929 -3.03411 -28.4145 -104.705 73.4322 PRESSAVG: 254640 89.0466 -4.03203 53.7329 -26.147 -81.7981 -91.0161 -0.470142 -27.0453 -24.479 GPRESSAVG: 254640 80.8774 -11.9526 60.5222 -23.0812 -79.6894 -86.9026 -6.07904 -37.4032 -18.7287 TIMING: 254640 CPU: 772.074, 0.00288668/step Wall: 772.074, 0.00288668/step, 0.196743 hours remaining, 206.777344 MB of memory in use. ENERGY: 254640 722.0472 2060.0868 1963.1214 119.8058 -205809.7265 17796.6335 113.2092 0.0000 34225.5449 -148809.2778 298.9002 -183034.8227 -148716.0089 298.9208 0.8552 34.2345 557627.5992 -5.7435 -5.8469 PRESSURE: 254680 -347.691 -37.9725 283.263 -105.182 59.4824 184.917 134.747 153.618 -40.5345 GPRESSURE: 254680 -316.291 37.4963 310.313 -122.419 102.58 181.34 122.669 211.335 -22.6942 PRESSAVG: 254680 40.7084 68.0382 153.548 8.60045 58.7609 42.1232 47.598 27.5816 -74.1326 GPRESSAVG: 254680 45.1509 76.5678 145.961 6.46984 60.0264 48.3653 51.8704 28.7721 -80.8256 TIMING: 254680 CPU: 772.19, 0.00289894/step Wall: 772.19, 0.00289894/step, 0.197547 hours remaining, 206.777344 MB of memory in use. ENERGY: 254680 738.5661 2031.4690 1952.0036 104.5106 -205875.7736 17744.9027 111.0952 0.0000 34452.6989 -148740.5276 300.8840 -183193.2265 -148648.3474 299.4750 -109.5811 -78.8019 557305.4476 8.4456 8.1173 PRESSURE: 254720 -4.06868 97.0547 185.362 27.3234 -176.602 -171.681 21.902 -163.624 -152.397 GPRESSURE: 254720 32.7052 78.2561 279.239 115.666 -143.472 -145.045 38.5735 -149.886 -122.941 PRESSAVG: 254720 149.568 30.7278 241.263 -44.3273 67.421 56.7237 70.9681 33.3743 -125.705 GPRESSAVG: 254720 148.269 37.3297 254.835 -42.2896 67.6951 49.7854 68.4124 42.2418 -125.384 TIMING: 254720 CPU: 772.306, 0.00290572/step Wall: 772.306, 0.00290572/step, 0.197976 hours remaining, 206.777344 MB of memory in use. ENERGY: 254720 755.9850 2057.8915 1975.1286 124.4674 -205826.4348 17780.4325 117.3704 0.0000 34240.4561 -148774.7034 299.0304 -183015.1594 -148678.6344 299.8383 -111.0228 -77.9027 557181.0555 30.4281 30.1935 PRESSURE: 254760 -96.3696 -17.4268 150.661 -9.6556 14.1012 30.2221 55.8213 60.4739 -297.713 GPRESSURE: 254760 -39.3955 5.38957 203.164 -10.4195 61.5354 17.0515 20.409 66.5249 -300.967 PRESSAVG: 254760 32.2402 103.904 259.576 72.4305 137.843 -62.1231 139.715 -27.1311 -180.735 GPRESSAVG: 254760 31.8433 93.4567 251.285 79.1802 140.167 -60.6106 143.188 -35.4531 -183.403 TIMING: 254760 CPU: 772.422, 0.00290838/step Wall: 772.422, 0.00290838/step, 0.198125 hours remaining, 206.777344 MB of memory in use. ENERGY: 254760 722.5755 2043.5453 1967.3719 110.0199 -205595.3989 17766.1503 125.1932 0.0000 34147.3882 -148713.1545 298.2176 -182860.5427 -148613.1782 299.2867 -126.6604 -92.9422 558166.9883 -3.5506 -3.7975 PRESSURE: 254800 -72.008 -54.9222 14.3373 28.0666 -249.85 -72.2905 -109.111 -147.953 -421.047 GPRESSURE: 254800 -2.36399 -90.0119 75.0001 85.3942 -199.004 -89.6004 -110.476 -113.444 -431.042 PRESSAVG: 254800 123.313 -56.5907 160.41 -8.8937 -22.6943 -11.4294 40.084 -22.6019 -217.649 GPRESSAVG: 254800 125.578 -49.6791 160.204 -15.3419 -25.472 -21.5143 32.8909 -13.4824 -217.108 TIMING: 254800 CPU: 772.538, 0.00289159/step Wall: 772.538, 0.0028916/step, 0.19695 hours remaining, 206.777344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 254800 706.4055 2105.9375 1978.6945 120.9623 -205729.9541 17619.5804 123.4378 0.0000 34326.9725 -148747.9636 299.7860 -183074.9361 -148652.7727 299.9329 -247.6351 -210.8036 558199.0687 -39.0099 -39.0007 PRESSURE: 254840 343.777 86.3242 119.554 215.935 49.0324 42.4429 139.448 -129.3 11.3344 GPRESSURE: 254840 364.135 15.2039 53.1286 318.363 101.478 3.31836 126.658 -147.162 46.0253 PRESSAVG: 254840 159.929 -3.67789 166.389 111.306 28.9467 71.0253 129.775 -69.4443 -165.311 GPRESSAVG: 254840 151.572 -2.17672 162.844 102.582 26.7616 77.3304 128.677 -73.2682 -155.338 TIMING: 254840 CPU: 772.656, 0.00295843/step Wall: 772.656, 0.00295843/step, 0.201469 hours remaining, 206.777344 MB of memory in use. ENERGY: 254840 722.8210 2093.2107 1978.1634 121.2754 -206417.2311 18230.9054 116.4002 0.0000 34434.2538 -148720.2012 300.7229 -183154.4550 -148624.4503 300.5070 134.7144 170.5459 556784.7764 7.8547 7.6651 PRESSURE: 254880 302.671 34.8945 75.7792 183.192 -155.284 147.214 138.219 110.543 -270.806 GPRESSURE: 254880 284.724 52.1965 69.696 163.271 -105.435 155.627 133.967 106.606 -202.908 PRESSAVG: 254880 172.105 -70.4156 51.8481 74.3764 6.63557 147.89 87.8476 30.179 -94.5776 GPRESSAVG: 254880 179.739 -80.8153 53.5596 89.5074 8.8489 152.161 82.494 33.0257 -103.13 TIMING: 254880 CPU: 772.774, 0.0029532/step Wall: 772.774, 0.0029532/step, 0.20108 hours remaining, 206.777344 MB of memory in use. ENERGY: 254880 726.5214 2095.6034 1956.4372 114.9599 -205921.6869 17699.1416 133.5205 0.0000 34446.6816 -148748.8213 300.8314 -183195.5029 -148652.6080 300.5052 -41.1395 -7.8730 557539.8530 28.0543 28.4861 PRESSURE: 254920 -25.5724 83.308 -173.243 164.205 -100.159 -75.7799 -135.827 75.1434 113.462 GPRESSURE: 254920 53.0536 100.752 -154.017 172.285 -98.2229 -129.669 -82.6169 115.303 148.14 PRESSAVG: 254920 172.606 17.042 -163.799 132.782 -32.085 3.66392 -114.025 56.7438 -38.3908 GPRESSAVG: 254920 172.02 15.8247 -169.767 125.488 -37.3161 5.30911 -104.689 60.4565 -32.0803 TIMING: 254920 CPU: 772.891, 0.00293023/step Wall: 772.891, 0.00293023/step, 0.199483 hours remaining, 206.777344 MB of memory in use. ENERGY: 254920 779.3754 2074.1635 1952.9750 122.4793 -205911.1496 17836.9916 123.6035 0.0000 34360.1777 -148661.3835 300.0760 -183021.5612 -148573.1832 300.2026 -4.0896 34.3236 557037.7827 34.0434 34.2078 PRESSURE: 254960 252.8 24.3824 11.8086 8.45797 270.493 -195.968 5.59787 77.5894 -13.907 GPRESSURE: 254960 227.773 -97.1339 56.9445 54.6479 275.804 -272.36 -66.6084 134.399 121.783 PRESSAVG: 254960 17.252 155.9 1.33147 179.748 110.034 -150.55 16.4677 70.13 -53.2982 GPRESSAVG: 254960 12.9627 159.463 4.60972 185.659 117.599 -153.892 17.1201 67.9672 -57.2052 TIMING: 254960 CPU: 773.009, 0.00294702/step Wall: 773.009, 0.00294702/step, 0.200594 hours remaining, 206.777344 MB of memory in use. ENERGY: 254960 729.3369 2080.3053 1965.1726 128.8346 -206105.1535 18007.2037 120.2429 0.0000 34417.3552 -148656.7022 300.5753 -183074.0575 -148558.9214 299.8960 169.7954 208.4533 557134.4620 24.6626 24.4523 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 255000 -120.123 130.86 -128.644 54.8528 79.2893 -156.369 -121.75 75.7857 147.7 GPRESSURE: 255000 -6.53707 114.551 4.61798 85.3359 46.7076 -114.114 -90.2136 111.089 169.004 PRESSAVG: 255000 45.8723 68.9554 0.428888 23.7191 59.2308 -208.106 -17.1134 59.8754 -18.5845 GPRESSAVG: 255000 48.2785 75.8517 2.50174 21.4305 54.2683 -206.146 -11.6353 50.4999 -15.4633 TIMING: 255000 CPU: 773.3, 0.00726431/step Wall: 773.3, 0.00726431/step, 0.494377 hours remaining, 206.835938 MB of memory in use. ENERGY: 255000 776.8396 2038.6333 1974.8675 105.0335 -206016.3788 17849.4988 118.1117 0.0000 34513.1815 -148640.2129 301.4122 -183153.3944 -148547.4254 300.0022 35.6223 69.7249 557295.9811 28.8395 29.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 PRESSURE: 255040 -152.799 -41.481 -7.22849 -120.983 -170.588 -25.1909 39.3363 11.8478 -412.146 GPRESSURE: 255040 -121.379 -104.332 -6.7269 -67.9336 -109.191 63.7246 130.989 101.392 -397.173 PRESSAVG: 255040 -69.417 46.2981 109.121 -41.7942 21.4428 -120.604 147.744 27.2775 -99.6694 GPRESSAVG: 255040 -72.5741 37.189 110.903 -43.3327 29.516 -126.532 139.243 39.513 -103.742 TIMING: 255040 CPU: 773.509, 0.00523106/step Wall: 773.509, 0.00523106/step, 0.355945 hours remaining, 206.835938 MB of memory in use. ENERGY: 255040 736.0803 2041.3135 2002.2278 106.2310 -205487.7507 17583.4874 121.3325 0.0000 34415.6428 -148481.4354 300.5604 -182897.0782 -148387.2510 299.9982 -245.1777 -209.2477 558717.2355 -49.2146 -48.9333 PRESSURE: 255080 -96.5711 250.724 71.3891 193.797 -208.366 87.6528 88.9101 -115.645 -273.895 GPRESSURE: 255080 -73.0099 204.163 111.473 189.802 -166.388 80.4892 129.983 -87.0297 -246.057 PRESSAVG: 255080 21.2883 32.4758 40.8831 -33.5372 75.1551 -6.92497 78.3909 -104.45 -140.113 GPRESSAVG: 255080 19.0682 34.0924 43.2532 -35.8839 68.0287 -5.61609 71.4914 -112.564 -130.974 TIMING: 255080 CPU: 773.625, 0.00290781/step Wall: 773.625, 0.00290781/step, 0.197828 hours remaining, 206.835938 MB of memory in use. ENERGY: 255080 699.4693 2102.6350 1982.7640 122.3743 -205570.3956 17580.2223 117.2508 0.0000 34440.5013 -148525.1785 300.7775 -182965.6798 -148435.8937 301.6659 -192.9439 -161.8183 558488.3579 -14.5566 -14.6256 PRESSURE: 255120 -154.585 142.99 12.5118 138.219 68.5045 41.1864 -40.2788 -235.882 28.4294 GPRESSURE: 255120 -80.3707 126.768 15.0392 119.886 105.834 -52.922 28.1951 -238.46 16.3538 PRESSAVG: 255120 108.61 17.8562 107.732 -4.16828 36.508 87.0034 87.0506 -152.137 -96.7969 GPRESSAVG: 255120 118.835 8.68249 106.538 8.34998 31.0087 84.2522 94.8412 -144.309 -102.442 TIMING: 255120 CPU: 773.743, 0.00294961/step Wall: 773.743, 0.00294961/step, 0.200639 hours remaining, 206.835938 MB of memory in use. ENERGY: 255120 755.6922 2087.0713 1982.8922 121.8518 -205734.1815 17815.8357 121.5546 0.0000 34277.2072 -148572.0765 299.3514 -182849.2837 -148466.3216 300.5086 -19.2171 13.9391 557796.7730 16.1070 15.8007 PRESSURE: 255160 -155.011 -177.11 185.953 -132.739 117.337 356.055 68.5427 116.637 -301.913 GPRESSURE: 255160 -54.5839 -205.33 170.484 -146.576 112.385 271.205 108.146 75.2977 -297.789 PRESSAVG: 255160 -13.1495 -127.284 181.052 -113.186 38.9391 187.232 96.7127 -81.26 14.3908 GPRESSAVG: 255160 -10.8476 -119.092 184.267 -124.854 41.2541 190.282 85.1205 -83.3533 11.0884 TIMING: 255160 CPU: 773.862, 0.00295291/step Wall: 773.862, 0.00295291/step, 0.200831 hours remaining, 206.835938 MB of memory in use. ENERGY: 255160 751.3353 2124.9145 1958.6664 119.3757 -205814.7381 17720.1769 120.3512 0.0000 34369.6417 -148650.2764 300.1586 -183019.9181 -148554.6174 300.2003 -113.1956 -79.9961 558123.8457 13.3935 13.8316 PRESSURE: 255200 10.7926 -88.2428 266.799 -11.2408 128.542 69.6859 91.7735 -95.1106 180.63 GPRESSURE: 255200 91.8119 -13.5548 307.898 -38.8322 139.127 10.6576 74.0527 -114.864 200.079 PRESSAVG: 255200 -2.51323 -143.632 188.141 -74.5241 43.6661 173.71 19.8463 -33.866 -13.2917 GPRESSAVG: 255200 -6.32421 -135.028 190.243 -72.8081 45.3391 171.571 23.3615 -33.4559 -9.73854 TIMING: 255200 CPU: 773.979, 0.00294469/step Wall: 773.979, 0.00294469/step, 0.200239 hours remaining, 206.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 255200 717.3711 2152.5254 1978.6101 108.8606 -205964.5343 18039.1463 118.6093 0.0000 34159.1673 -148690.2441 298.3205 -182849.4114 -148599.8734 299.7844 106.6549 143.6725 558282.7728 9.2870 9.7588 PRESSURE: 255240 -89.18 -142.489 100.179 -79.1996 148.922 62.204 -42.9274 12.6262 -155.033 GPRESSURE: 255240 -56.0174 -103.787 16.0827 -188.036 150.214 55.0236 -3.86109 -31.1695 -76.2465 PRESSAVG: 255240 -96.0492 -155.133 146.826 -85.7861 23.0446 71.3758 8.22925 -28.0692 70.2068 GPRESSAVG: 255240 -96.7506 -158.871 140.684 -93.607 23.8637 68.21 7.65199 -34.8897 69.6843 TIMING: 255240 CPU: 774.097, 0.00294602/step Wall: 774.097, 0.00294602/step, 0.200297 hours remaining, 206.835938 MB of memory in use. ENERGY: 255240 742.8302 2101.5979 1965.7207 114.9386 -206039.3385 17806.3087 128.2348 0.0000 34505.5411 -148674.1665 301.3455 -183179.7076 -148570.8477 299.4923 -31.7634 5.9834 557713.9045 -0.9326 -1.0675 PRESSURE: 255280 -21.4006 -215.082 96.6416 -188.78 85.7608 -81.9502 -36.4976 -86.0543 -68.6533 GPRESSURE: 255280 -22.6188 -187.423 95.301 -242.377 126.079 16.9408 -112.711 -131.426 7.22288 PRESSAVG: 255280 -37.9478 -100.481 38.6456 -44.2522 116.52 -11.4739 -101.251 -25.1149 41.3385 GPRESSAVG: 255280 -39.1 -100.766 36.7417 -39.0275 114.906 -2.95181 -90.2741 -22.4423 43.4228 TIMING: 255280 CPU: 774.214, 0.0029265/step Wall: 774.214, 0.0029265/step, 0.198937 hours remaining, 206.835938 MB of memory in use. ENERGY: 255280 744.2558 2080.9274 1963.2451 104.0803 -205920.3459 17872.0596 130.6062 0.0000 34302.2718 -148722.8997 299.5703 -183025.1715 -148629.3481 300.5195 -1.4311 36.8944 557876.4438 39.9702 39.7430 PRESSURE: 255320 -196.283 65.0347 320.582 33.7816 -103.499 -119.627 199.496 -83.1579 -182.605 GPRESSURE: 255320 -177.89 75.9253 285.29 -12.8081 -57.7036 -40.9808 242.168 -157.797 -147.408 PRESSAVG: 255320 -39.1115 -81.3119 288.998 -98.0257 80.3565 -45.2926 147.034 -39.3468 -35.884 GPRESSAVG: 255320 -39.3861 -87.2947 289.71 -96.0574 83.7167 -52.6767 151.567 -24.672 -39.9528 TIMING: 255320 CPU: 774.331, 0.00293044/step Wall: 774.331, 0.00293044/step, 0.199173 hours remaining, 206.835938 MB of memory in use. ENERGY: 255320 786.7327 2058.1529 1965.9294 119.1139 -205946.2153 17757.6170 121.1835 0.0000 34489.2135 -148648.2725 301.2029 -183137.4859 -148558.0509 299.9542 -160.7955 -127.6672 559172.7784 1.7870 1.4593 PRESSURE: 255360 -47.426 10.9475 200.32 -119.063 10.8371 -134.935 101.879 -32.1511 -63.0031 GPRESSURE: 255360 26.8087 -82.9714 184.541 -133.335 -9.79847 -128.206 137.342 -66.9838 -9.60116 PRESSAVG: 255360 11.2103 -14.814 191.153 -97.0308 158.57 -131.461 92.2669 -43.1272 50.1054 GPRESSAVG: 255360 16.9947 -4.64307 194.398 -96.9224 158.223 -119.591 82.5957 -63.418 43.7017 TIMING: 255360 CPU: 774.448, 0.00290521/step Wall: 774.448, 0.00290521/step, 0.197425 hours remaining, 206.835938 MB of memory in use. ENERGY: 255360 711.1460 2062.6733 1969.4640 116.5474 -205871.4373 17725.2572 111.5704 0.0000 34501.4071 -148673.3718 301.3094 -183174.7789 -148567.2099 301.9695 -33.1973 2.4697 558319.5460 73.2952 72.9732 PRESSURE: 255400 156.382 54.1672 -189.427 -89.1292 40.1907 -183.799 -143.861 -121.032 -7.82056 GPRESSURE: 255400 212.658 66.3914 -182.571 -50.8334 48.3276 -270.534 -121.315 -109.783 32.0681 PRESSAVG: 255400 86.6579 118.081 10.7512 -27.5431 -155.523 -174.279 -18.6336 -108.426 -44.0504 GPRESSAVG: 255400 83.331 114.165 12.7878 -28.2994 -158.162 -182.825 -15.2491 -93.9111 -37.5254 TIMING: 255400 CPU: 774.564, 0.00290687/step Wall: 774.564, 0.00290687/step, 0.197506 hours remaining, 206.835938 MB of memory in use. ENERGY: 255400 730.3132 2135.4632 1962.7708 112.6767 -206090.2489 17901.2541 115.8446 0.0000 34516.7971 -148615.1291 301.4438 -183131.9262 -148519.7676 300.5439 62.9172 97.6846 557596.6998 -37.6385 -37.4520 PRESSURE: 255440 102.259 96.7219 -173.818 -46.2627 346.437 -92.1063 -46.2019 21.4189 -80.3162 GPRESSURE: 255440 146.965 132.942 -133.482 -10.661 353.006 -71.8141 -15.2527 -16.5289 -36.9982 PRESSAVG: 255440 -114.08 144.837 -137.805 4.05824 119.498 -136.585 -49.5995 -44.899 -46.7034 GPRESSAVG: 255440 -112.466 146.425 -140.492 8.03254 121.818 -130.792 -49.8481 -52.5688 -51.4158 TIMING: 255440 CPU: 774.68, 0.00290094/step Wall: 774.68, 0.00290094/step, 0.197071 hours remaining, 206.835938 MB of memory in use. ENERGY: 255440 676.8374 2097.1737 1972.0214 115.0235 -205970.6459 18011.1704 131.0885 0.0000 34301.0361 -148666.2948 299.5595 -182967.3309 -148565.0628 300.2374 122.7932 154.3240 557481.8351 -13.7618 -14.0213 PRESSURE: 255480 288.222 -89.9776 -151.938 -167.381 -108.317 -180.681 36.9755 -85.1577 -43.0613 GPRESSURE: 255480 310.299 -192.098 -167.103 -132.659 -36.3847 -284.707 21.3571 7.22372 -38.5912 PRESSAVG: 255480 110.209 -1.81926 -186.782 -108.868 124.078 -159.584 -12.025 -41.4821 -151.83 GPRESSAVG: 255480 105.384 -12.7504 -191.003 -111.399 126.389 -165.436 -10.9889 -31.5984 -149.639 TIMING: 255480 CPU: 774.797, 0.00291557/step Wall: 774.797, 0.00291557/step, 0.198032 hours remaining, 206.835938 MB of memory in use. ENERGY: 255480 727.4105 2092.5080 1962.5518 108.5063 -205840.8664 17837.2411 120.3423 0.0000 34329.3357 -148662.9706 299.8066 -182992.3063 -148561.5052 300.5159 45.6147 78.4411 557172.9091 27.4857 27.3782 PRESSURE: 255520 -189.828 -327.316 -86.5213 -305.439 130.549 163.066 -46.647 224.154 -408.752 GPRESSURE: 255520 -163.742 -303.894 -182.854 -185.618 199.273 155.449 -66.7347 269.291 -400.803 PRESSAVG: 255520 -64.4911 -166.868 -105.569 -190.008 101.04 -21.8238 16.372 42.446 -120.883 GPRESSAVG: 255520 -68.0686 -152.011 -98.4078 -200.797 101.421 -15.8377 9.7166 29.8007 -118.227 TIMING: 255520 CPU: 774.913, 0.00291708/step Wall: 774.913, 0.00291708/step, 0.198102 hours remaining, 206.835938 MB of memory in use. ENERGY: 255520 701.6354 2075.3869 1955.7577 122.8780 -205578.7721 17589.2731 123.4160 0.0000 34351.5952 -148658.8298 300.0010 -183010.4249 -148564.6592 299.8480 -156.0105 -121.7572 557493.3129 -28.1111 -28.2915 PRESSURE: 255560 -36.6809 64.2732 123.249 142.549 195.95 -32.772 59.1239 25.4641 -153.29 GPRESSURE: 255560 -73.1348 -32.2966 180.866 108.036 266.563 -136.202 50.4241 61.6873 -89.2132 PRESSAVG: 255560 54.476 -118.791 117.727 -70.6854 69.8747 33.6414 93.1122 95.9916 -211.987 GPRESSAVG: 255560 57.8659 -128.604 115.849 -61.535 69.5647 30.8965 96.7174 105.416 -213.048 TIMING: 255560 CPU: 775.029, 0.00289003/step Wall: 775.029, 0.00289003/step, 0.196233 hours remaining, 206.835938 MB of memory in use. ENERGY: 255560 725.0031 2051.3312 1961.2406 107.7835 -205982.1482 17888.7660 125.4944 0.0000 34340.1862 -148782.3433 299.9014 -183122.5295 -148687.0636 300.0856 1.9930 34.7384 555965.5776 -29.2120 -28.5392 PRESSURE: 255600 -73.4687 -132.093 72.2714 -33.6608 -114.427 188.941 9.31816 216.829 -29.7866 GPRESSURE: 255600 -6.83229 -136.438 -24.3493 -54.164 -44.5701 154.327 103.099 233.468 -68.4291 PRESSAVG: 255600 -53.7612 -116.425 128.867 -26.1631 119.169 23.967 65.3607 63.8899 -40.1045 GPRESSAVG: 255600 -55.5086 -110.104 128.426 -33.4874 118.678 23.6096 60.5842 56.7743 -37.2683 TIMING: 255600 CPU: 775.146, 0.00294047/step Wall: 775.146, 0.00294047/step, 0.199625 hours remaining, 206.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 255600 722.2297 2011.2716 1986.5348 115.8374 -205723.7766 17609.5868 128.8914 0.0000 34404.0464 -148745.3784 300.4591 -183149.4247 -148645.1382 300.7071 -72.5608 -39.9438 555944.1213 8.4345 8.6337 PRESSURE: 255640 159.494 -173.454 44.854 -82.1689 -22.7828 -24.3024 -32.782 -4.67839 5.63453 GPRESSURE: 255640 207.564 -223.327 19.6812 -114.744 12.4638 -23.8122 -21.7501 -51.2045 24.7983 PRESSAVG: 255640 -18.5722 -51.8713 32.8514 42.79 83.6572 101.651 -42.0597 126.347 -6.28374 GPRESSAVG: 255640 -17.8117 -62.1313 37.2951 48.1059 83.2984 88.2754 -40.4516 131.93 -6.11578 TIMING: 255640 CPU: 775.263, 0.00290729/step Wall: 775.263, 0.00290729/step, 0.19734 hours remaining, 206.835938 MB of memory in use. ENERGY: 255640 719.6252 2100.1739 1961.3120 117.3322 -206137.3119 17904.4340 112.3040 0.0000 34436.8790 -148785.2515 300.7458 -183222.1305 -148690.3157 299.8634 47.4486 81.6087 555695.1808 19.6004 19.7903 PRESSURE: 255680 57.2763 -78.1087 -229.71 5.13642 153.409 112.459 -295.677 34.366 -328.613 GPRESSURE: 255680 125.987 -28.9653 -249.375 80.0448 195.441 193.558 -232.828 -15.8891 -349.124 PRESSAVG: 255680 178.392 -64.0775 -163.841 33.6311 -62.5763 68.1639 -225.262 51.3259 -39.8011 GPRESSAVG: 255680 178.699 -61.852 -168.251 37.0907 -60.5424 75.0518 -219.777 47.6829 -43.2189 TIMING: 255680 CPU: 775.378, 0.00288419/step Wall: 775.378, 0.00288419/step, 0.195741 hours remaining, 206.835938 MB of memory in use. ENERGY: 255680 731.8453 2072.8487 1973.2791 115.1561 -206240.7651 17879.0208 107.8701 0.0000 34573.6010 -148787.1440 301.9399 -183360.7449 -148686.9604 300.0606 -39.3090 -9.2317 556466.5196 25.3383 24.9791 PRESSURE: 255720 327.491 44.2341 -46.5278 79.5198 108.017 83.0468 -108.907 -36.8719 103.652 GPRESSURE: 255720 311.291 28.8067 -23.6036 47.6236 135.626 65.7807 -67.8875 -73.1324 198.263 PRESSAVG: 255720 86.6745 -109.292 -75.5548 -50.806 87.2708 53.4308 -139.572 -65.1019 -110.614 GPRESSAVG: 255720 90.598 -110.079 -66.3211 -51.3387 79.7609 60.902 -149.901 -68.4083 -106.275 TIMING: 255720 CPU: 775.494, 0.00288878/step Wall: 775.494, 0.00288878/step, 0.19602 hours remaining, 206.835938 MB of memory in use. ENERGY: 255720 726.6611 2084.8582 1964.4060 112.2600 -206138.2212 17946.4720 113.7268 0.0000 34391.8754 -148797.9618 300.3528 -183189.8372 -148698.8672 300.0736 179.7199 215.0601 555978.8158 21.1105 21.3614 PRESSURE: 255760 0.0707937 144.587 118.141 132.244 -27.2977 29.4622 32.926 -56.4565 125.631 GPRESSURE: 255760 30.9637 160.783 82.3943 89.2481 41.4524 1.2781 87.0112 -22.9005 123.172 PRESSAVG: 255760 47.7321 46.0079 -17.9948 58.1998 -64.7435 42.7085 -85.8852 -69.2261 111.292 GPRESSAVG: 255760 44.3541 58.5333 -24.4723 47.9459 -60.2174 38.5168 -82.6289 -68.1349 110.366 TIMING: 255760 CPU: 775.61, 0.00291262/step Wall: 775.61, 0.00291262/step, 0.197605 hours remaining, 206.835938 MB of memory in use. ENERGY: 255760 748.3915 2050.5499 1954.3034 110.1120 -205868.0942 17903.3222 119.1239 0.0000 34095.4814 -148886.8099 297.7643 -182982.2913 -148782.7151 299.1234 32.8014 65.1961 557727.3903 31.4268 31.5008 PRESSURE: 255800 -65.785 74.7725 188.428 45.0223 -132.118 167.042 37.4351 182.046 216.242 GPRESSURE: 255800 39.8539 27.3408 226.851 -17.7435 -150.806 233.184 19.2488 119.811 234.687 PRESSAVG: 255800 15.7622 81.7719 93.3737 45.8995 10.4732 159.687 -22.5158 146.519 -49.0407 GPRESSAVG: 255800 15.7533 74.8722 99.0538 51.4461 11.5328 170.676 -21.6234 141.12 -48.6294 TIMING: 255800 CPU: 775.727, 0.00291381/step Wall: 775.727, 0.00291381/step, 0.197654 hours remaining, 206.835938 MB of memory in use. ENERGY: 255800 757.6861 2048.2883 1966.5814 102.1349 -206222.8636 17882.7902 125.0877 0.0000 34480.6441 -148859.6509 301.1280 -183340.2950 -148761.9427 299.2152 6.1131 41.2451 557088.4824 -7.6018 -7.1144 PRESSURE: 255840 -242.155 8.04183 326.337 -59.0922 -209.371 -84.9809 116.937 9.11189 -152.773 GPRESSURE: 255840 -231.009 1.61993 259.004 -26.8823 -162.412 -172.782 185.115 41.1598 -114.215 PRESSAVG: 255840 4.0747 -47.0211 235.605 -91.9873 -8.23287 45.7599 28.5922 108.218 77.0489 GPRESSAVG: 255840 1.77539 -47.1009 230.692 -97.4729 -5.73386 38.5701 31.0636 114.192 77.3592 TIMING: 255840 CPU: 775.845, 0.00294544/step Wall: 775.845, 0.00294544/step, 0.199767 hours remaining, 206.835938 MB of memory in use. ENERGY: 255840 731.3218 2077.1509 1994.2586 116.9632 -205615.2892 17539.9129 124.0570 0.0000 34154.5265 -148877.0982 298.2800 -183031.6247 -148781.4383 299.0804 -201.4331 -169.2118 558657.6131 24.2969 24.4669 PRESSURE: 255880 -179.194 20.5221 254.148 -47.8959 -14.815 44.0683 152.745 74.3165 218.579 GPRESSURE: 255880 -122.985 67.0879 220.229 -159.216 20.4536 128.289 242.246 -16.6937 228.487 PRESSAVG: 255880 -98.5075 0.29916 252.207 -75.0606 -82.1425 3.6766 106.255 75.9891 159.415 GPRESSAVG: 255880 -95.8578 0.819787 244.842 -74.0404 -82.6256 1.3247 113.227 91.1446 155.593 TIMING: 255880 CPU: 775.961, 0.00291617/step Wall: 775.961, 0.00291617/step, 0.197749 hours remaining, 206.835938 MB of memory in use. ENERGY: 255880 671.2812 2130.1972 1939.6013 118.0632 -205734.0699 17541.5940 116.4901 0.0000 34434.9131 -148781.9298 300.7287 -183216.8429 -148681.4287 299.9817 8.1900 41.9850 557368.5378 -7.0784 -7.6300 PRESSURE: 255920 107.925 2.18725 -36.5959 7.99894 20.7552 59.5164 -67.2518 10.4658 136.802 GPRESSURE: 255920 163.622 -20.5471 -23.5273 16.5918 47.1335 46.3584 -42.8643 24.772 151.818 PRESSAVG: 255920 -31.9312 -62.7102 162.891 -93.0188 -61.9386 41.0926 94.2094 24.9523 86.8774 GPRESSAVG: 255920 -33.0013 -64.5647 162.65 -93.8301 -64.7603 35.5115 87.8604 14.7305 91.5846 TIMING: 255920 CPU: 776.077, 0.00289684/step Wall: 776.077, 0.00289684/step, 0.196406 hours remaining, 206.835938 MB of memory in use. ENERGY: 255920 709.0982 2094.4306 1969.9067 117.0967 -205883.4642 17802.8938 116.0926 0.0000 34263.7378 -148810.2078 299.2337 -183073.9457 -148718.6077 299.8644 88.4941 120.8577 556834.2992 -2.3308 -2.0590 PRESSURE: 255960 149.201 -91.2219 14.3967 5.12411 -209.105 143.718 43.7794 130.524 -80.1629 GPRESSURE: 255960 208.057 -111.844 57.8923 -2.68653 -184.637 172.2 52.1256 126.569 -70.2097 PRESSAVG: 255960 97.1332 -59.5207 60.5084 -3.74814 -60.4419 195.868 53.3478 149.323 -44.5863 GPRESSAVG: 255960 95.1047 -59.9399 65.302 -3.57584 -59.7235 202.851 55.2353 139.238 -42.639 TIMING: 255960 CPU: 776.193, 0.00290373/step Wall: 776.193, 0.00290373/step, 0.196841 hours remaining, 206.835938 MB of memory in use. ENERGY: 255960 754.3122 2057.2276 1985.2766 121.0832 -205983.3815 17774.7577 117.5843 0.0000 34306.4474 -148866.6925 299.6067 -183173.1399 -148769.7950 299.9649 -46.6892 -15.5965 557097.7996 -2.6317 -2.4193 PRESSURE: 256000 244.313 -94.5143 -78.7559 76.689 182.551 165.692 70.6903 97.6259 105.542 GPRESSURE: 256000 205.822 -93.1082 -69.9229 35.1013 230.181 208.193 149.778 73.4714 207.076 PRESSAVG: 256000 81.804 -98.0336 -143.368 46.3828 -37.2554 134.14 -44.0246 108.229 88.396 GPRESSAVG: 256000 82.4679 -106.95 -143.408 57.399 -39.3595 143.067 -45.2162 117.052 90.1626 TIMING: 256000 CPU: 776.312, 0.00296165/step Wall: 776.312, 0.00296165/step, 0.200734 hours remaining, 206.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 256000 698.5633 2088.7198 1965.7571 126.1566 -206094.2809 17933.0410 118.6373 0.0000 34252.4386 -148910.9672 299.1351 -183163.4058 -148808.0670 299.5171 177.4686 214.3595 556542.6062 44.3149 44.4236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 256000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 256000 WRITING COORDINATES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 256000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 256040 -132.67 -208.149 -75.1523 -37.7979 -237.134 171.85 103.822 98.571 -178.088 GPRESSURE: 256040 -66.7727 -251.351 24.8674 -115.432 -267.043 242.499 96.7917 60.7689 -119.204 PRESSAVG: 256040 172.789 -94.2666 -40.7198 81.4161 -203.09 139.619 129.396 66.2329 -11.4221 GPRESSAVG: 256040 178.281 -85.4824 -43.2366 69.8429 -201.436 139.701 136.047 65.359 -18.7398 TIMING: 256040 CPU: 776.631, 0.00798023/step Wall: 776.631, 0.00798023/step, 0.540794 hours remaining, 206.835938 MB of memory in use. ENERGY: 256040 754.0824 2110.0468 1948.9349 112.2179 -205590.5880 17542.3778 115.3537 0.0000 34130.3261 -148877.2482 298.0686 -183007.5743 -148781.6884 298.3932 -182.6304 -151.0068 558877.0491 -13.9077 -13.9651 PRESSURE: 256080 144.612 -92.3268 -117.404 -15.2975 239.165 72.3431 71.1722 -15.4892 129.313 GPRESSURE: 256080 165.263 -139.655 -215.919 48.4589 200.437 7.77291 91.7501 46.7328 241.763 PRESSAVG: 256080 6.51619 -178.287 -161.184 -45.3819 88.9639 163.619 15.7052 77.0177 -69.338 GPRESSAVG: 256080 2.64914 -174.983 -162.745 -43.0109 86.3575 155.99 5.58828 78.8669 -62.059 TIMING: 256080 CPU: 776.746, 0.00288667/step Wall: 776.746, 0.00288667/step, 0.195588 hours remaining, 206.835938 MB of memory in use. ENERGY: 256080 737.1047 2070.9090 1962.4586 111.6714 -205851.2559 17913.1538 112.5085 0.0000 34111.0967 -148832.3531 297.9007 -182943.4498 -148738.3882 298.4194 171.0298 202.4878 557175.3836 8.7140 8.9826 PRESSURE: 256120 1.65311 234.933 -139.898 153.955 -44.8743 38.2516 35.4849 30.3347 -97.0153 GPRESSURE: 256120 28.1036 300.668 -237.439 86.9842 -16.1501 -25.077 42.8736 -11.5246 -51.4036 PRESSAVG: 256120 68.8745 0.318028 -173.858 -6.80728 -46.8791 -27.5619 15.8395 -74.8579 56.7283 GPRESSAVG: 256120 70.5046 -5.86608 -167.912 -1.36263 -42.1714 -25.8161 15.7341 -81.4339 51.5108 TIMING: 256120 CPU: 776.865, 0.00296374/step Wall: 776.865, 0.00296374/step, 0.200777 hours remaining, 206.835938 MB of memory in use. ENERGY: 256120 725.8305 2096.5860 1961.6730 117.5294 -206014.4734 17835.3239 122.1240 0.0000 34385.6749 -148769.7317 300.2987 -183155.4066 -148671.6329 299.0896 -46.7455 -13.1500 557673.4265 26.2412 26.6147 PRESSURE: 256160 263.471 77.7309 -278.747 -33.9294 64.5621 39.688 -200.807 91.5837 -92.7308 GPRESSURE: 256160 269.526 77.6743 -396.734 -45.6825 68.8871 -37.086 -109.59 42.8939 -15.8094 PRESSAVG: 256160 -27.2159 123.348 -131.127 17.5346 76.8827 -52.4713 -10.4454 -37.2644 -43.388 GPRESSAVG: 256160 -28.7345 120.272 -125.477 23.3594 75.6096 -55.8186 -1.49382 -32.3705 -40.2332 TIMING: 256160 CPU: 776.982, 0.00293856/step Wall: 776.982, 0.00293856/step, 0.199039 hours remaining, 206.835938 MB of memory in use. ENERGY: 256160 725.8807 2062.6037 1977.3134 122.9119 -206161.6544 18030.4150 119.1315 0.0000 34448.8674 -148674.5307 300.8505 -183123.3981 -148585.3872 300.0713 78.4340 107.5346 558617.9980 2.0929 2.2140 PRESSURE: 256200 -134.251 91.3114 26.7444 10.0961 89.5283 -148.119 14.8406 -68.8111 32.222 GPRESSURE: 256200 -89.5798 35.2721 -41.3104 48.9114 169.042 -289.183 118.012 -15.5874 18.2513 PRESSAVG: 256200 85.317 86.6293 -55.0595 -17.3033 87.0321 -88.1721 -22.1968 -32.7235 -28 GPRESSAVG: 256200 87.4251 91.899 -66.8053 -18.7661 87.5819 -87.8899 -22.0534 -40.6052 -28.9216 TIMING: 256200 CPU: 777.098, 0.00290024/step Wall: 777.098, 0.00290024/step, 0.196411 hours remaining, 206.835938 MB of memory in use. ENERGY: 256200 754.7429 2089.0846 1957.7670 120.4898 -206121.8045 17952.6067 122.0861 0.0000 34459.1663 -148665.8611 300.9405 -183125.0274 -148570.2804 300.6392 -4.1670 32.5710 558619.4945 48.1164 48.6951 PRESSURE: 256240 -170.762 67.3754 165.742 53.4497 -73.9299 184.541 127.854 213.392 -236.992 GPRESSURE: 256240 -133.723 49.3753 130.091 93.1897 -64.28 252.246 131.313 132.46 -189.462 PRESSAVG: 256240 33.9671 201.545 55.7515 150.582 5.62333 22.9337 24.0011 82.7853 -33.4324 GPRESSAVG: 256240 34.3477 201.307 56.7251 149.246 4.05731 33.6882 18.4407 82.8502 -32.8388 TIMING: 256240 CPU: 777.215, 0.00290787/step Wall: 777.215, 0.00290787/step, 0.196895 hours remaining, 206.835938 MB of memory in use. ENERGY: 256240 709.8747 2065.8999 1961.2995 119.7469 -205325.0983 17449.5758 119.1065 0.0000 34323.9403 -148575.6547 299.7595 -182899.5951 -148473.1817 300.7233 -160.5614 -129.1549 559369.2147 2.0527 1.8554 PRESSURE: 256280 42.2768 24.9005 145.358 12.0429 -56.1678 60.8051 16.9297 -12.9225 -11.4585 GPRESSURE: 256280 71.8245 83.1803 193.432 10.5936 -42.1457 43.4028 97.8728 -25.8094 42.6854 PRESSAVG: 256280 83.1455 -16.7495 92.7997 -27.2649 -88.1512 6.30007 16.0693 -17.0205 -49.5808 GPRESSAVG: 256280 87.1252 -19.2046 98.1376 -27.1457 -84.8862 -2.01781 13.174 -18.0464 -58.5153 TIMING: 256280 CPU: 777.332, 0.00293772/step Wall: 777.332, 0.00293772/step, 0.198884 hours remaining, 206.835938 MB of memory in use. ENERGY: 256280 738.8816 2053.9046 1968.9700 106.1370 -205789.0452 17892.5552 110.1984 0.0000 34305.5572 -148612.8412 299.5990 -182918.3984 -148507.2438 299.4679 -8.4499 24.1214 557860.5351 -18.1955 -18.7587 LDB: ============= START OF LOAD BALANCING ============== 780.742 LDB: ============== END OF LOAD BALANCING =============== 780.742 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 780.744 PRESSURE: 256320 26.8936 -53.4407 294.007 -24.9918 171.738 195.11 107.816 51.9444 -108.124 GPRESSURE: 256320 58.7535 -91.5358 270.776 -50.97 192.277 244.397 107.073 93.3806 -69.3019 PRESSAVG: 256320 23.6063 -99.6633 209.447 -81.7145 110.135 81.419 41.0386 -39.2836 16.2362 GPRESSAVG: 256320 18.6271 -105.722 202.88 -74.5189 108.002 77.1383 42.5347 -27.7837 24.0129 TIMING: 256320 CPU: 777.451, 0.00297815/step Wall: 777.451, 0.00297815/step, 0.201588 hours remaining, 206.105469 MB of memory in use. ENERGY: 256320 763.7252 2079.0228 1977.3573 107.2337 -205801.3056 17770.4116 105.1639 0.0000 34304.2743 -148694.1168 299.5878 -182998.3912 -148602.6996 300.1362 30.1692 60.5761 557186.2146 49.9925 50.2139 PRESSURE: 256360 87.7834 -0.52281 19.2851 31.2482 -34.7076 174.224 -17.2102 59.2963 280.993 GPRESSURE: 256360 123.772 39.5264 1.07826 8.56889 34.0492 209.045 -43.4512 83.4391 294.775 PRESSAVG: 256360 -91.7703 -55.2844 142.548 -28.6439 9.47523 131.901 28.5641 -15.4739 -16.6371 GPRESSAVG: 256360 -86.636 -54.1186 142.436 -38.3574 0.161336 135.876 28.5111 -13.5592 -13.3369 TIMING: 256360 CPU: 777.569, 0.00292808/step Wall: 777.569, 0.00292809/step, 0.198166 hours remaining, 206.308594 MB of memory in use. ENERGY: 256360 714.1684 2053.5937 1967.3471 110.2057 -206410.3664 18262.8142 112.4525 0.0000 34545.4201 -148644.3646 301.6937 -183189.7848 -148551.1909 300.5208 111.3564 150.8654 557492.2188 -32.9774 -33.2705 LDB: ============= START OF LOAD BALANCING ============== 781.036 LDB: Largest compute 4827 load 0.028270 is 24.0% of average load 0.117735 LDB: Average compute 0.001718 is 1.5% of average load 0.117735 LDB: TIME 781.039 LOAD: AVG 0.117735 MAX 0.161106 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.309 MB LDB: TIME 781.039 LOAD: AVG 0.117735 MAX 0.161106 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.309 MB LDB: TIME 781.039 LOAD: AVG 0.117735 MAX 0.161106 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.309 MB LDB: ============== END OF LOAD BALANCING =============== 781.041 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 781.045 PRESSURE: 256400 156.421 268.79 -91.4983 306.8 200.215 129.676 -38.008 138.23 366.994 GPRESSURE: 256400 165.965 238.192 -194.831 295.307 271.902 178.704 -46.6402 95.0217 385.69 PRESSAVG: 256400 13.1719 35.3092 -82.9725 81.2742 -35.205 69.2954 -62.3604 33.8966 79.8741 GPRESSAVG: 256400 13.1052 32.6494 -84.7719 78.9953 -24.2686 58.7302 -64.8918 39.0958 68.139 TIMING: 256400 CPU: 777.694, 0.00313283/step Wall: 777.694, 0.00313283/step, 0.211988 hours remaining, 207.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 256400 702.1805 2089.8500 1956.4723 126.6086 -206328.0745 18149.0121 109.9969 0.0000 34482.1564 -148711.7978 301.1412 -183193.9542 -148615.5020 301.1866 241.2099 274.5193 558320.4827 19.2803 18.9919 PRESSURE: 256440 27.0296 -133.491 -106.583 -93.7696 99.6927 -118.097 3.42435 -14.5666 213.479 GPRESSURE: 256440 87.4016 -158.062 -70.5301 -55.2163 120.196 -103.951 -12.6971 -64.0704 235.16 PRESSAVG: 256440 -98.598 -0.264063 -10.4391 37.7092 -33.7393 -13.9434 72.9167 35.4272 99.2297 GPRESSAVG: 256440 -104.506 12.2957 -5.22832 33.0132 -36.5479 -8.2222 68.0989 30.464 107.635 TIMING: 256440 CPU: 777.812, 0.00295144/step Wall: 777.812, 0.00295144/step, 0.199681 hours remaining, 207.132812 MB of memory in use. ENERGY: 256440 731.1184 2073.5832 1969.6891 116.0562 -206250.7735 18114.2224 118.2694 0.0000 34363.7688 -148764.0660 300.1073 -183127.8348 -148667.2287 299.6144 113.4004 147.5859 558059.3667 -11.0359 -11.1398 PRESSURE: 256480 -210.44 67.7442 -58.1083 75.3206 242.826 -12.072 60.9569 121.391 34.0971 GPRESSURE: 256480 -199.545 61.7409 44.2728 90.2373 291.122 51.0818 12.9928 -4.07841 79.9238 PRESSAVG: 256480 -80.74 57.2828 -38.299 79.7955 -14.3981 -132.072 89.8183 -7.17589 88.8718 GPRESSAVG: 256480 -73.0394 44.5705 -38.4192 93.3864 -16.7573 -135.491 95.4517 -8.9644 85.3196 TIMING: 256480 CPU: 777.93, 0.00293979/step Wall: 777.93, 0.00293979/step, 0.19886 hours remaining, 207.132812 MB of memory in use. ENERGY: 256480 701.1478 2124.6600 1955.1565 107.0083 -205798.6818 17885.7081 130.3803 0.0000 34078.9005 -148815.7202 297.6195 -182894.6207 -148723.9906 299.5029 22.1610 57.1671 558444.3606 -2.0888 -1.4924 PRESSURE: 256520 261.138 97.6098 -71.7428 89.6985 62.1374 -171.172 -25.3062 -105.758 267.501 GPRESSURE: 256520 298.891 29.204 -85.4618 206.455 110.504 -129.115 24.2443 -142.893 287.682 PRESSAVG: 256520 -89.0061 -35.8015 -127.445 -30.0485 108.133 -33.9722 -48.3669 79.339 105.941 GPRESSAVG: 256520 -95.0071 -29.1138 -130.683 -28.3541 104.645 -19.0399 -43.6998 76.2321 114.375 TIMING: 256520 CPU: 778.049, 0.00299792/step Wall: 778.049, 0.00299791/step, 0.202759 hours remaining, 207.132812 MB of memory in use. ENERGY: 256520 697.0891 2110.3979 1958.6599 106.8177 -206456.3649 18240.7664 126.8931 0.0000 34459.9610 -148755.7798 300.9474 -183215.7408 -148664.9136 299.7391 196.9253 232.3592 557543.8705 41.6893 41.3374 PRESSURE: 256560 0.521513 -3.90009 -92.5465 -9.3173 -23.1818 -102.231 -58.9609 -137.751 -265.945 GPRESSURE: 256560 75.8637 -34.6283 -145.521 -57.9642 -12.4448 -142.949 -6.33165 -111.922 -242.574 PRESSAVG: 256560 20.1931 100.734 -19.4568 97.2804 -101.985 55.6685 0.312491 65.332 13.5333 GPRESSAVG: 256560 22.2884 93.8304 -20.9454 91.3054 -96.3104 55.4273 0.439798 66.5488 5.50364 TIMING: 256560 CPU: 778.167, 0.00292777/step Wall: 778.167, 0.00292777/step, 0.197982 hours remaining, 207.132812 MB of memory in use. ENERGY: 256560 706.0342 2063.3174 1935.9849 113.6330 -205742.4770 17707.4045 126.0654 0.0000 34308.4847 -148781.5530 299.6245 -183090.0377 -148685.4967 300.2879 -96.2018 -59.7183 559519.1799 -22.7529 -22.8394 PRESSURE: 256600 -413.292 -62.6472 49.3829 -96.9089 -75.9805 251.067 96.7138 134.014 -45.0112 GPRESSURE: 256600 -310.705 5.55259 71.3229 -92.487 -5.00063 264.484 -20.9492 157.979 -114.359 PRESSAVG: 256600 -18.5082 -8.40141 -52.7071 -30.5183 25.5741 93.6623 -7.13244 7.9788 19.5649 GPRESSAVG: 256600 -21.747 -1.50251 -53.7914 -35.9438 26.4548 86.7359 -12.5002 16.6663 21.4719 TIMING: 256600 CPU: 778.283, 0.00291756/step Wall: 778.283, 0.00291756/step, 0.19726 hours remaining, 207.132812 MB of memory in use. ENERGY: 256600 702.3277 2067.9318 1981.1809 121.5279 -205538.3179 17604.7040 126.1727 0.0000 34065.8396 -148868.6334 297.5054 -182934.4730 -148767.7374 299.3738 -178.0945 -143.3551 558946.4708 8.8769 8.7266 PRESSURE: 256640 95.4957 17.0631 -70.263 -62.4818 -69.0141 176.058 -22.5758 189.491 -59.8766 GPRESSURE: 256640 79.1932 17.9698 -116.898 -17.0567 -12.2959 224.414 5.97231 54.1702 -4.09816 PRESSAVG: 256640 19.4269 34.909 -50.8842 -18.7443 -5.41846 210.6 -14.5301 158.528 4.49282 GPRESSAVG: 256640 22.0356 33.1194 -53.705 -10.4627 -5.5288 209.968 -2.96863 152.747 3.23421 TIMING: 256640 CPU: 778.399, 0.0028968/step Wall: 778.399, 0.0028968/step, 0.195824 hours remaining, 207.132812 MB of memory in use. ENERGY: 256640 748.6692 2060.3470 1962.0050 99.1260 -205763.9059 17722.0731 117.8932 0.0000 34227.5171 -148826.2753 298.9174 -183053.7925 -148730.5781 299.2020 -11.1317 20.9330 557610.2477 6.1671 6.5803 PRESSURE: 256680 -40.8806 155.036 -12.6709 68.4726 -263.608 171.797 10.0313 230.608 -104.532 GPRESSURE: 256680 -39.717 189.728 -92.4592 -7.52922 -192.572 162.749 -3.31844 172.31 -86.1167 PRESSAVG: 256680 -1.7516 25.2096 -181.085 -55.323 63.3113 99.1795 -132.509 139.282 -61.4336 GPRESSAVG: 256680 -2.10719 24.9991 -179.806 -64.9833 65.9204 102.959 -137.197 132.8 -64.5314 TIMING: 256680 CPU: 778.516, 0.00292549/step Wall: 778.516, 0.00292549/step, 0.197731 hours remaining, 207.132812 MB of memory in use. ENERGY: 256680 698.1201 2128.4907 1950.4111 116.0871 -205543.3744 17556.8477 121.0473 0.0000 34099.1614 -148873.2090 297.7965 -182972.3704 -148777.6777 298.5491 -136.3402 -106.1352 558595.1785 0.0421 -0.2394 PRESSURE: 256720 -145.398 199.239 89.4355 129.533 84.5352 2.50546 51.2761 31.5742 -149.643 GPRESSURE: 256720 -80.3408 225.485 49.6862 92.3713 107.732 67.9923 82.6597 11.8852 -125.052 PRESSAVG: 256720 -44.7646 113.495 29.1368 30.5415 30.2469 121.055 -0.162171 161.236 3.31979 GPRESSAVG: 256720 -47.0128 119.903 34.3217 34.6773 31.1377 114.461 3.13796 161.557 5.23859 TIMING: 256720 CPU: 778.632, 0.00289867/step Wall: 778.632, 0.00289867/step, 0.195886 hours remaining, 207.132812 MB of memory in use. ENERGY: 256720 686.4258 2120.2909 1975.3258 120.4815 -205746.9472 17665.2993 115.2264 0.0000 34247.2931 -148816.6045 299.0901 -183063.8976 -148718.5236 299.1562 -70.1687 -32.5538 558330.1218 -3.7326 -3.5455 PRESSURE: 256760 -116.976 -44.1318 -50.4533 3.31121 -188.643 -91.1108 -14.5521 -32.1024 203.009 GPRESSURE: 256760 -60.9106 -34.1186 -81.2272 -31.8885 -193.104 -101.751 -51.7287 27.5625 246.909 PRESSAVG: 256760 -19.1893 20.49 84.4017 13.996 5.11173 -26.8881 86.3364 29.9661 12.3712 GPRESSAVG: 256760 -16.3458 26.1813 93.7505 10.198 -0.109434 -17.9144 75.2149 21.1605 14.5706 TIMING: 256760 CPU: 778.75, 0.0029469/step Wall: 778.75, 0.0029469/step, 0.199112 hours remaining, 207.132812 MB of memory in use. ENERGY: 256760 735.7944 2084.2755 1967.5848 106.9535 -205958.4990 17897.5361 116.2950 0.0000 34277.8261 -148772.2335 299.3568 -183050.0596 -148680.8225 300.5401 -34.2036 -2.3684 558519.9845 -0.5688 -0.6282 PRESSURE: 256800 165.45 -141.602 -10.4445 -5.02236 -247.949 17.3867 59.3905 141.478 -642.354 GPRESSURE: 256800 186.776 -152.939 32.9901 -81.4595 -221.175 -63.9115 49.1841 128.305 -582.151 PRESSAVG: 256800 133.388 -57.6324 -37.0562 33.0946 -166.817 -76.6385 19.8669 1.60267 -47.1052 GPRESSAVG: 256800 135.504 -70.1776 -33.6732 35.9779 -168.347 -87.0369 14.8993 2.07165 -46.3959 TIMING: 256800 CPU: 778.867, 0.00292239/step Wall: 778.867, 0.0029224/step, 0.197424 hours remaining, 207.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 256800 761.6300 2120.6971 1977.1624 119.2249 -205817.2091 17719.3461 131.3908 0.0000 34215.2212 -148772.5366 298.8100 -182987.7578 -148672.1848 299.2808 -241.6177 -205.5168 558884.4665 -26.8447 -26.4132 PRESSURE: 256840 -238.198 -87.6908 -239.811 50.4065 -115.216 -97.4231 -141.448 -90.5631 -217.453 GPRESSURE: 256840 -204.549 -154.067 -220.32 83.1708 -63.7571 -80.5104 -101.428 -98.1337 -208.901 PRESSAVG: 256840 14.2152 -159.636 -185.106 -15.5667 -29.2744 18.7173 -93.4154 107.263 -88.0202 GPRESSAVG: 256840 14.4049 -161.142 -193.516 -17.2201 -27.4133 19.6905 -88.6079 117.763 -90.0092 TIMING: 256840 CPU: 778.984, 0.00293189/step Wall: 778.984, 0.00293189/step, 0.198033 hours remaining, 207.132812 MB of memory in use. ENERGY: 256840 694.6096 2057.3441 1964.4061 108.4202 -205628.3864 17658.8250 121.8252 0.0000 34243.5816 -148779.3746 299.0577 -183022.9562 -148677.3365 298.7085 -190.2890 -159.0690 558503.4757 -34.3598 -34.3392 PRESSURE: 256880 -93.715 73.8222 -181.598 181.075 -93.4396 115.923 -20.9364 40.9474 -149.822 GPRESSURE: 256880 -65.9683 136.094 -214.675 56.6434 -70.9727 134.54 -42.664 50.8738 -102.578 PRESSAVG: 256880 18.7631 -61.1794 -258.319 63.2404 62.143 33.0452 -122.712 -13.4671 23.6705 GPRESSAVG: 256880 15.9182 -55.6362 -254.714 71.0833 65.4669 30.8021 -131.849 -14.2404 22.6677 TIMING: 256880 CPU: 779.102, 0.00294699/step Wall: 779.102, 0.00294699/step, 0.19902 hours remaining, 207.132812 MB of memory in use. ENERGY: 256880 745.6506 2073.3298 1979.9902 106.0773 -205900.4939 17636.9290 114.4646 0.0000 34485.1238 -148758.9286 301.1672 -183244.0523 -148661.1089 299.3449 -112.3257 -79.8396 558133.1027 34.8589 34.6843 PRESSURE: 256920 -156.174 21.2019 -112.761 88.8276 325.923 27.0036 -30.6127 -67.7197 -34.8805 GPRESSURE: 256920 -83.4045 -8.49062 -49.2006 39.0073 350.266 102.637 -46.5553 -75.5897 -26.7252 PRESSAVG: 256920 -60.3041 -21.291 -210.207 64.3044 93.3972 75.8868 -102.947 -24.3576 -40.3889 GPRESSAVG: 256920 -63.7563 -28.4464 -211.717 64.5478 91.4272 72.4955 -90.0166 -17.423 -34.5035 TIMING: 256920 CPU: 779.219, 0.00291937/step Wall: 779.219, 0.00291937/step, 0.197122 hours remaining, 207.132812 MB of memory in use. ENERGY: 256920 756.6112 2122.4668 1963.7303 113.6314 -206332.2098 18049.9227 108.3670 0.0000 34325.9823 -148891.4981 299.7773 -183217.4804 -148799.1920 298.9050 44.9563 80.0454 557816.0843 -2.4319 -2.2775 PRESSURE: 256960 20.9923 91.9417 -91.2241 83.5748 53.989 69.6792 -75.5123 13.6337 265.458 GPRESSURE: 256960 87.4132 159.873 -124.815 69.2807 50.7861 108.998 -132.089 -54.1442 287.165 PRESSAVG: 256960 -93.2324 -28.1421 -49.1145 5.20376 49.041 -56.6904 11.5048 -117.148 87.6487 GPRESSAVG: 256960 -92.3516 -15.4378 -53.1527 -0.908361 48.6689 -46.2453 14.6662 -134.42 85.6016 TIMING: 256960 CPU: 779.337, 0.00294539/step Wall: 779.337, 0.00294539/step, 0.198847 hours remaining, 207.132812 MB of memory in use. ENERGY: 256960 729.4103 2099.7286 1959.5273 118.9789 -206031.2028 17928.4493 106.5550 0.0000 34236.0781 -148852.4753 298.9922 -183088.5535 -148757.5435 299.4215 113.4798 141.7883 557767.6003 14.4858 13.9730 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 257000 WRITING COORDINATES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 257000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 257000 -83.1977 -48.9608 -117.353 -49.8065 58.6831 -16.1815 -78.1731 -13.3044 -147.656 GPRESSURE: 257000 -29.942 -19.2216 -128.564 -28.1707 89.1088 52.6068 -58.0514 -32.8058 -122.74 PRESSAVG: 257000 -40.9627 77.0369 -64.8301 67.1294 76.5928 -48.2583 -41.4029 -80.6313 -6.78115 GPRESSAVG: 257000 -40.4841 71.5906 -68.0553 68.645 73.3982 -40.2477 -44.8032 -70.2436 -5.16639 TIMING: 257000 CPU: 779.472, 0.00338376/step Wall: 779.472, 0.00338376/step, 0.228404 hours remaining, 207.132812 MB of memory in use. ENERGY: 257000 776.4023 2026.5151 1979.4601 120.6773 -206066.8460 17893.8908 115.2603 0.0000 34310.8274 -148843.8126 299.6450 -183154.6400 -148743.3763 299.1315 -57.3903 -21.1910 558984.1586 9.6163 9.2492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 257000 PRESSURE: 257040 -159.494 -33.5277 23.1315 -23.0216 -393.072 -181.461 57.4948 -126.832 -276.864 GPRESSURE: 257040 -174.811 -70.1627 44.5706 -4.93536 -340.681 -161.619 61.3832 -114.838 -216.887 PRESSAVG: 257040 53.5126 -34.537 -44.1562 -34.5083 -91.761 -12.2035 -3.09306 16.2125 -34.5765 GPRESSAVG: 257040 54.0698 -38.9942 -39.231 -38.3648 -84.4721 -24.4703 -2.31921 16.443 -42.806 TIMING: 257040 CPU: 779.598, 0.00314207/step Wall: 779.598, 0.00314207/step, 0.212055 hours remaining, 207.257812 MB of memory in use. ENERGY: 257040 791.7142 2056.1096 1990.6246 110.2538 -205930.6543 17775.2183 120.2688 0.0000 34326.1080 -148760.3568 299.7784 -183086.4649 -148660.4383 299.2833 -276.4768 -244.1261 559098.1517 -24.2750 -24.4028 PRESSURE: 257080 -82.8367 133.617 80.5789 159.165 -249.282 74.244 100.672 133.887 -349.437 GPRESSURE: 257080 -33.0022 125.666 148.486 146.793 -219.683 156.682 89.843 59.8017 -328.942 PRESSAVG: 257080 -13.2071 9.20738 10.4635 32.8872 75.1602 -107.973 34.1098 -47.1154 -118.128 GPRESSAVG: 257080 -14.527 3.90901 6.52529 35.2269 68.7158 -106.377 34.205 -43.5045 -110.088 TIMING: 257080 CPU: 779.715, 0.00294306/step Wall: 779.715, 0.00294306/step, 0.198591 hours remaining, 207.257812 MB of memory in use. ENERGY: 257080 736.1208 2082.7189 1958.8170 110.7691 -205552.8077 17710.0244 121.1205 0.0000 34094.1750 -148739.0619 297.7529 -182833.2369 -148638.8835 299.7599 -227.1852 -193.8757 559621.8692 -18.7249 -18.6329 PRESSURE: 257120 -30.8823 -63.4779 -140.834 -17.0765 -62.2296 13.9877 -139.639 -14.0738 -416.891 GPRESSURE: 257120 50.3193 2.00024 -148.102 -2.47749 -48.692 5.97012 -123.377 -64.5749 -409.944 PRESSAVG: 257120 88.1397 19.6193 -141.365 48.4357 110.941 83.1915 -124.558 94.9072 -209.383 GPRESSAVG: 257120 90.9845 32.9554 -138.779 49.821 110.627 79.2015 -128.534 86.0149 -212.893 TIMING: 257120 CPU: 779.834, 0.00295736/step Wall: 779.834, 0.00295736/step, 0.199523 hours remaining, 207.257812 MB of memory in use. ENERGY: 257120 735.7512 2118.7826 1959.3285 122.2381 -205544.6075 17598.8667 122.3596 0.0000 34187.9019 -148699.3788 298.5715 -182887.2807 -148602.1263 299.2135 -170.0009 -136.1054 559117.0818 -3.4340 -3.7604 PRESSURE: 257160 -20.6397 -159.535 -105.725 -74.6585 319.701 26.7252 -95.5286 70.0632 -270.149 GPRESSURE: 257160 27.2594 -199.805 -73.6881 -57.3063 325.58 99.4228 -95.2453 8.60569 -219.205 PRESSAVG: 257160 183.936 -149.245 0.799127 -81.8227 30.9484 -49.7136 -11.0992 -48.8065 -156.047 GPRESSAVG: 257160 178.582 -153.555 -7.99409 -92.4872 30.2673 -48.6047 -5.59285 -36.4248 -150.688 TIMING: 257160 CPU: 779.954, 0.00299907/step Wall: 779.954, 0.00299907/step, 0.202304 hours remaining, 207.257812 MB of memory in use. ENERGY: 257160 703.2758 2088.4858 1976.8964 120.6276 -205787.3058 17813.2464 106.7676 0.0000 34281.0873 -148696.9189 299.3853 -182978.0062 -148600.5622 299.2173 9.6372 44.5446 558763.4079 19.6124 19.3869 PRESSURE: 257200 232.797 112.748 79.4366 221.383 38.346 62.138 131.791 152.751 318.76 GPRESSURE: 257200 258.104 115.895 45.6556 192.932 69.6535 80.882 117.309 134.877 367.445 PRESSAVG: 257200 13.4631 -126.664 -140.622 -9.39396 107.525 -39.5405 -121.187 46.5794 -28.0774 GPRESSAVG: 257200 17.7955 -129.336 -144.246 -1.54368 106.959 -38.2803 -112.717 38.1421 -33.5475 TIMING: 257200 CPU: 780.074, 0.00300973/step Wall: 780.074, 0.00300973/step, 0.202989 hours remaining, 207.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 257200 761.2140 2055.3566 1991.7023 113.4729 -206217.3729 18228.2922 112.8188 0.0000 34259.4981 -148695.0179 299.1967 -182954.5161 -148594.7898 299.8609 196.6343 231.7341 557974.8302 30.9703 30.4023 PRESSURE: 257240 199.913 68.4772 -53.8852 128.968 -176.677 -21.0554 -2.34773 -51.0576 -152.961 GPRESSURE: 257240 289.323 154.063 -65.8172 101.677 -201.034 -31.095 40.849 7.82261 -117.992 PRESSAVG: 257240 64.2353 -13.4386 -1.94583 71.7469 -124.938 53.4914 58.5188 72.5524 109.951 GPRESSAVG: 257240 60.8449 -16.4117 12.4555 64.6872 -120.539 49.0498 48.0295 76.386 110.251 TIMING: 257240 CPU: 780.193, 0.00297721/step Wall: 780.193, 0.0029772/step, 0.200763 hours remaining, 207.328125 MB of memory in use. ENERGY: 257240 712.6849 2047.3475 1979.4399 129.8559 -206001.8853 17944.2171 114.1556 0.0000 34355.7024 -148718.4819 300.0369 -183074.1844 -148616.5510 299.3965 -43.2419 -9.9010 559478.8654 16.4162 16.8522 PRESSURE: 257280 -98.4182 -144.543 -97.0482 -171.293 -17.4139 -230.188 -49.0366 -205.622 113.449 GPRESSURE: 257280 -38.2299 -94.3766 -53.527 -146.966 -31.252 -268.765 -17.5451 -145.837 168.065 PRESSAVG: 257280 70.2689 -24.9131 12.6838 -12.9546 -114.833 -141.88 52.4674 -152.157 -31.5773 GPRESSAVG: 257280 70.4581 -17.7472 3.27897 -11.6138 -117.731 -137.176 57.9447 -147.416 -29.302 TIMING: 257280 CPU: 780.313, 0.00298971/step Wall: 780.313, 0.00298971/step, 0.201573 hours remaining, 207.328125 MB of memory in use. ENERGY: 257280 717.4724 2073.7598 1971.4210 123.9678 -205723.2753 17656.1257 116.1704 0.0000 34385.9966 -148678.3615 300.3015 -183064.3581 -148579.7981 299.9597 -0.7943 32.8611 557779.7306 -25.3806 -25.5250 PRESSURE: 257320 4.85255 88.79 -119.939 25.8301 -119.814 -201.946 -85.7572 -125.168 113.424 GPRESSURE: 257320 50.9748 103.885 -140.286 -34.4513 -152.726 -123.079 -120.891 -195.615 192.358 PRESSAVG: 257320 10.3755 95.856 -25.9611 43.2309 -40.1662 -110.962 16.806 -41.7084 135.894 GPRESSAVG: 257320 8.0684 90.669 -26.4965 45.5505 -36.3783 -107.815 16.949 -51.3336 132.581 TIMING: 257320 CPU: 780.432, 0.00297743/step Wall: 780.432, 0.00297743/step, 0.200712 hours remaining, 207.328125 MB of memory in use. ENERGY: 257320 763.5408 2117.4674 1956.9531 122.7014 -205764.4433 17829.7147 114.4479 0.0000 34159.4516 -148700.1664 298.3230 -182859.6181 -148609.9369 299.9496 -0.5123 30.2024 557235.5166 35.3678 34.7572 PRESSURE: 257360 -152.515 -8.33985 -189.557 -67.6112 -57.9112 109.181 -135.431 148.761 -197.421 GPRESSURE: 257360 -174.691 140.503 -229.524 -106.623 50.6539 -7.82469 -44.3372 220.198 -182.292 PRESSAVG: 257360 29.8536 -1.36382 -147.762 -69.4123 -46.0355 -49.9812 -103.808 -0.146729 80.1684 GPRESSAVG: 257360 29.295 0.647456 -152.656 -66.3428 -49.237 -43.6859 -106.602 4.48379 83.2199 TIMING: 257360 CPU: 780.55, 0.00296042/step Wall: 780.55, 0.00296042/step, 0.199532 hours remaining, 207.328125 MB of memory in use. ENERGY: 257360 722.8404 2059.3931 1955.4916 110.4295 -205666.5628 17654.7024 107.2519 0.0000 34390.3675 -148666.0863 300.3396 -183056.4538 -148562.8468 300.3617 -135.9491 -102.1099 558013.7478 21.3288 21.0926 PRESSURE: 257400 -79.9302 -10.7987 57.4839 -36.3832 -175.853 -33.2119 -0.343318 -19.2149 -83.557 GPRESSURE: 257400 -39.574 -75.9628 81.5863 -13.7372 -203.43 -43.5717 -74.3192 -74.356 -3.25499 PRESSAVG: 257400 -141.383 -5.04493 -28.8949 -51.5256 33.2772 -1.29032 -18.9697 32.535 76.3815 GPRESSAVG: 257400 -136.443 -12.4468 -26.2828 -48.8176 34.0874 -16.0595 -16.084 30.1989 70.3243 TIMING: 257400 CPU: 780.667, 0.00290855/step Wall: 780.667, 0.00290855/step, 0.196004 hours remaining, 207.328125 MB of memory in use. ENERGY: 257400 746.5736 2102.3576 1957.4924 113.6412 -205875.2289 17746.5075 112.3066 0.0000 34429.0927 -148667.2573 300.6778 -183096.3499 -148568.8023 300.9253 -113.1133 -82.0864 557834.5586 -10.5748 -10.6771 PRESSURE: 257440 15.6465 -79.1556 52.8859 -54.7772 147.497 -47.1778 -52.6885 -154.703 135.852 GPRESSURE: 257440 72.6286 -66.8615 -49.5306 -24.9606 167.647 -29.3776 -7.20202 -110.513 170.192 PRESSAVG: 257440 -34.9737 31.7854 82.4678 30.5125 99.2331 -13.0491 -14.2995 -57.6917 -31.3858 GPRESSAVG: 257440 -34.0078 32.2758 84.1198 27.2477 100.403 -2.702 -20.3832 -65.0612 -33.8718 TIMING: 257440 CPU: 780.785, 0.00295182/step Wall: 780.785, 0.00295182/step, 0.198887 hours remaining, 207.328125 MB of memory in use. ENERGY: 257440 738.1371 2074.0898 1974.2356 115.4243 -205826.3776 17882.7280 125.2538 0.0000 34229.6763 -148686.8326 298.9363 -182916.5089 -148589.4488 300.3995 99.6653 136.8227 557926.8632 10.9579 10.8411 PRESSURE: 257480 260.62 53.2527 160.803 78.4855 -93.3664 189.608 108.746 0.908013 -85.7103 GPRESSURE: 257480 296.443 -63.2342 154.047 89.5361 -47.0772 255.6 106.704 7.13847 -62.1748 PRESSAVG: 257480 17.6397 -48.3116 132.668 -23.7798 -27.6663 217.196 58.002 54.3932 -81.6419 GPRESSAVG: 257480 11.9788 -35.2084 137.726 -18.1233 -28.2305 216.288 51.762 62.7782 -76.2488 TIMING: 257480 CPU: 780.902, 0.00292311/step Wall: 780.902, 0.00292311/step, 0.19692 hours remaining, 207.328125 MB of memory in use. ENERGY: 257480 703.5862 2091.6831 1977.0406 126.0248 -205857.8751 17856.9221 116.5308 0.0000 34359.6580 -148626.4294 300.0714 -182986.0875 -148534.7552 299.2252 27.1810 62.3971 557438.8681 -30.5562 -30.8335 PRESSURE: 257520 120.925 -241.282 -74.8682 -170.346 227.381 264.523 -69.7436 181.776 99.6385 GPRESSURE: 257520 201.215 -246.808 -83.2439 -141.75 191.344 230.659 23.9303 146.656 160.99 PRESSAVG: 257520 -23.8268 -100.574 43.1773 -40.9337 41.1236 165.441 11.5855 24.4504 -30.9821 GPRESSAVG: 257520 -21.0235 -106.629 46.4487 -35.1656 39.4894 162.484 12.9335 19.8289 -31.6165 TIMING: 257520 CPU: 781.021, 0.00298455/step Wall: 781.021, 0.00298455/step, 0.201026 hours remaining, 207.328125 MB of memory in use. ENERGY: 257520 709.9519 2106.5584 1969.5642 104.0125 -205773.3133 17763.8687 120.3966 0.0000 34396.4370 -148602.5240 300.3926 -182998.9611 -148503.0015 301.8429 149.3146 184.5164 557540.7117 -4.5618 -4.3835 PRESSURE: 257560 -293.276 -73.8838 118.049 -71.8959 91.8868 -13.4733 113.091 9.77468 -135.759 GPRESSURE: 257560 -221.036 -127.492 95.9629 3.73057 101.957 4.46567 138.375 84.2922 -107.739 PRESSAVG: 257560 -10.1997 -48.5781 80.9689 -14.7037 25.6086 71.8849 86.4213 31.8979 -11.8261 GPRESSAVG: 257560 -10.4147 -57.5785 79.6938 -21.5626 26.5333 72.1749 93.7609 36.7588 -13.2581 TIMING: 257560 CPU: 781.14, 0.0029712/step Wall: 781.14, 0.0029712/step, 0.200094 hours remaining, 207.328125 MB of memory in use. ENERGY: 257560 731.6387 2115.4689 1972.6442 122.7213 -205859.8458 17747.3432 127.1238 0.0000 34362.9342 -148679.9715 300.1001 -183042.9057 -148582.5976 300.2279 -112.3826 -75.6060 558188.9770 1.1943 0.9535 PRESSURE: 257600 -97.1233 -7.4178 175.186 -55.8049 -202.206 21.0223 58.167 37.8765 -201.99 GPRESSURE: 257600 -14.2825 48.8144 172.207 -49.1632 -207.367 -10.573 128.53 14.6795 -169.143 PRESSAVG: 257600 -42.5233 -92.3389 105.473 -110.175 65.6612 77.8943 31.9462 90.1417 36.0703 GPRESSAVG: 257600 -43.4691 -75.3427 104.027 -121.826 58.5525 76.219 30.4804 88.0006 43.8174 TIMING: 257600 CPU: 781.259, 0.00297733/step Wall: 781.259, 0.00297733/step, 0.200474 hours remaining, 207.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 257600 685.5317 2152.0303 1991.3706 118.1070 -205232.5759 17374.4915 117.7424 0.0000 34142.4536 -148650.8490 298.1745 -182793.3026 -148558.7913 300.2137 -167.1062 -130.2641 558930.2855 19.7361 19.6336 PRESSURE: 257640 -193.937 0.748311 175.673 -29.2163 -268.244 50.8754 91.0653 135.948 37.4736 GPRESSURE: 257640 -102.831 52.7948 136.625 -92.3536 -239.725 9.45981 78.5195 171.069 26.9298 PRESSAVG: 257640 55.8629 -41.3322 195.994 -91.3156 -84.601 -22.6873 88.8058 42.7303 -2.16572 GPRESSAVG: 257640 57.4683 -46.3075 192.695 -85.575 -77.3892 -14.7164 96.4091 35.2757 -9.98181 TIMING: 257640 CPU: 781.377, 0.00295/step Wall: 781.377, 0.00295/step, 0.198601 hours remaining, 207.328125 MB of memory in use. ENERGY: 257640 753.8976 2101.4441 1986.5689 118.2476 -205534.9766 17529.3094 110.6197 0.0000 34299.7505 -148635.1388 299.5483 -182934.8893 -148544.6407 299.7491 -141.5690 -105.2087 557972.3745 -10.3013 -9.9676 PRESSURE: 257680 -64.2359 282.787 147.098 308.016 -8.76353 -89.3603 124.677 -25.4237 -37.383 GPRESSURE: 257680 -13.9945 244.161 147.399 292.525 12.1491 -62.8776 120.031 -34.206 -8.61712 PRESSAVG: 257680 24.2187 90.1561 124.784 87.0867 -23.7929 19.6922 75.162 76.1434 -65.9037 GPRESSAVG: 257680 23.6402 92.7619 120.887 95.933 -21.0281 13.7775 67.8866 83.1207 -68.1884 TIMING: 257680 CPU: 781.497, 0.00299881/step Wall: 781.497, 0.00299881/step, 0.201854 hours remaining, 207.328125 MB of memory in use. ENERGY: 257680 722.7484 2107.3024 1971.5037 125.4484 -205887.9391 17813.6387 114.8114 0.0000 34487.5805 -148544.9055 301.1886 -183032.4860 -148450.3805 300.8872 -36.7941 -3.4875 558076.2023 -21.8260 -21.8588 PRESSURE: 257720 87.327 -172.447 46.5629 -175.622 -98.3865 -23.3743 102.118 48.4017 -0.193266 GPRESSURE: 257720 70.318 -213.531 132.389 -150.409 -9.66707 26.0959 41.7013 44.2199 20.7487 PRESSAVG: 257720 -7.7309 -23.1678 47.68 0.813442 15.4945 -64.0416 71.9841 16.6857 -29.1516 GPRESSAVG: 257720 -10.0187 -22.684 57.3255 -6.62214 11.878 -63.8288 72.513 18.8354 -23.9862 TIMING: 257720 CPU: 781.615, 0.00294983/step Wall: 781.615, 0.00294983/step, 0.198524 hours remaining, 207.328125 MB of memory in use. ENERGY: 257720 727.5906 2081.0264 1979.5271 132.5928 -205823.7778 17784.9304 116.5867 0.0000 34347.0986 -148654.4251 299.9618 -183001.5238 -148561.4314 299.5947 -3.7509 27.1332 557510.0880 -7.1293 -7.3756 PRESSURE: 257760 98.5426 41.936 -113.994 28.0344 -259.263 65.8334 -43.2357 79.81 78.1595 GPRESSURE: 257760 195.365 142.471 -83.4554 -35.3369 -217.822 83.214 -53.0187 76.6339 46.7616 PRESSAVG: 257760 174.814 -27.9127 -36.9953 -43.4635 -180.235 48.8875 29.4885 89.6549 39.0712 GPRESSAVG: 257760 175.925 -34.0136 -42.1783 -40.4122 -182.814 52.0883 29.9574 80.2822 41.7823 TIMING: 257760 CPU: 781.733, 0.00294582/step Wall: 781.733, 0.00294581/step, 0.198221 hours remaining, 207.328125 MB of memory in use. ENERGY: 257760 738.1849 2109.4596 1974.7333 126.1892 -205713.7658 17731.1481 116.4381 0.0000 34262.4357 -148655.1771 299.2224 -182917.6128 -148559.2093 299.2194 -27.5203 8.1017 557340.9749 11.2168 11.6310 PRESSURE: 257800 141.263 31.3836 -135.119 39.9486 -104.452 127.094 -18.9103 151.907 -104.593 GPRESSURE: 257800 140.142 -35.7989 -112.094 93.1941 -8.43117 95.1365 -51.5648 118.892 -99.8144 PRESSAVG: 257800 105.154 -69.5896 -93.1289 -73.5059 79.6531 61.2181 -0.195843 77.7969 -0.836361 GPRESSAVG: 257800 103.763 -67.9916 -92.2719 -74.3932 82.1153 55.9127 -4.81295 76.8609 -3.46596 TIMING: 257800 CPU: 781.851, 0.00296689/step Wall: 781.851, 0.00296689/step, 0.199606 hours remaining, 207.328125 MB of memory in use. ENERGY: 257800 696.8517 2076.5332 1956.9381 112.1283 -205742.2493 17686.5065 109.2190 0.0000 34428.1532 -148675.9193 300.6696 -183104.0724 -148575.0784 301.0062 -22.5938 10.6322 557770.1157 61.3235 60.8041 PRESSURE: 257840 -220.311 -137.33 63.5043 -140.102 -21.6814 13.2156 177.363 38.5322 -136.874 GPRESSURE: 257840 -163.435 -96.4157 -5.46191 -145.894 -50.0984 0.127173 163.483 94.6953 -70.9464 PRESSAVG: 257840 -36.77 -22.3461 -70.3994 -10.4666 40.6021 1.28389 46.7543 20.2898 -24.6033 GPRESSAVG: 257840 -30.9435 -28.5786 -71.0473 -8.40536 35.0132 -5.4563 52.0128 20.8618 -23.3041 TIMING: 257840 CPU: 781.968, 0.00291616/step Wall: 781.968, 0.00291616/step, 0.19616 hours remaining, 207.328125 MB of memory in use. ENERGY: 257840 734.8133 2093.8762 1974.3387 104.0624 -206070.0051 17755.0239 125.6948 0.0000 34555.6730 -148726.5228 301.7833 -183282.1958 -148631.6191 300.5020 -126.2888 -94.8268 557546.9113 -6.9237 -6.4115 PRESSURE: 257880 358.095 -217.464 4.00412 -262.138 19.0003 -95.0167 195.896 -24.8072 227.698 GPRESSURE: 257880 398.109 -189.413 -109.483 -340.779 62.1381 -75.3116 248.072 33.6829 233.13 PRESSAVG: 257880 99.6435 -157.318 -48.7987 -178.229 -37.3848 -83.6432 88.2829 -38.355 23.4719 GPRESSAVG: 257880 92.4851 -154.62 -49.068 -180.194 -28.3836 -68.7465 89.4979 -37.5959 21.2247 TIMING: 257880 CPU: 782.084, 0.00290555/step Wall: 782.084, 0.00290555/step, 0.195414 hours remaining, 207.328125 MB of memory in use. ENERGY: 257880 762.9675 2069.9111 1971.3885 140.0576 -206419.0189 18137.0287 125.8839 0.0000 34420.7741 -148791.0074 300.6052 -183211.7815 -148690.7779 300.4885 201.5979 231.1260 556166.1686 28.5769 28.4421 PRESSURE: 257920 -103.099 41.0809 -207.728 -54.7293 -222.017 -158.896 46.0587 -110.288 -161.52 GPRESSURE: 257920 -49.1018 -1.4552 -260.241 3.41565 -272.204 -102 25.6811 -172.124 -74.3374 PRESSAVG: 257920 -65.3183 24.1502 -97.7206 -55.0044 71.6802 -64.6162 142.254 14.8581 10.8067 GPRESSAVG: 257920 -66.114 24.9499 -94.9359 -57.7772 71.1426 -73.963 139.673 22.0745 12.5616 TIMING: 257920 CPU: 782.2, 0.00290439/step Wall: 782.2, 0.00290439/step, 0.195304 hours remaining, 207.328125 MB of memory in use. ENERGY: 257920 757.1320 2051.9733 1961.2568 107.6244 -205891.6111 17603.5361 122.1807 0.0000 34586.5118 -148701.3958 302.0526 -183287.9076 -148607.7252 300.3623 -162.2123 -131.8812 556972.6159 5.7228 5.8634 PRESSURE: 257960 -234.695 -76.7591 -106.912 -121.249 -106.736 42.3816 28.1155 131.667 -109.819 GPRESSURE: 257960 -230.862 -52.7673 -137.465 -106.471 -66.6977 38.9894 70.333 132.547 -55.283 PRESSAVG: 257960 -92.6313 16.4602 -157.132 -49.5404 38.4792 -148.851 27.428 -87.2713 -30.278 GPRESSAVG: 257960 -87.3625 14.238 -162.203 -42.8297 33.9982 -161.83 34.7953 -80.9668 -32.2899 TIMING: 257960 CPU: 782.318, 0.00294566/step Wall: 782.318, 0.00294566/step, 0.198046 hours remaining, 207.328125 MB of memory in use. ENERGY: 257960 730.0666 2037.2565 1977.5111 117.7092 -206145.7473 17854.1088 118.3660 0.0000 34585.9446 -148724.7845 302.0477 -183310.7291 -148625.1292 301.8544 -150.4168 -117.6141 557533.4585 -28.1434 -28.5514 PRESSURE: 258000 -178.046 179.907 250.753 128.459 108.219 37.7184 187.363 12.439 -183.973 GPRESSURE: 258000 -195.835 66.8232 266.802 100.911 113.064 0.753572 110.493 81.9953 -69.1947 PRESSAVG: 258000 -0.234082 89.0035 -116.973 38.9754 203.585 51.0983 -70.4021 100.634 -186.132 GPRESSAVG: 258000 -3.17767 102.411 -121.104 40.2994 203.921 68.1189 -68.4126 96.5122 -183.72 TIMING: 258000 CPU: 782.437, 0.00297735/step Wall: 782.437, 0.00297735/step, 0.200144 hours remaining, 207.328125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 258000 729.9109 2068.5286 1965.5365 105.0391 -205767.2728 17688.4383 109.2261 0.0000 34358.8974 -148741.6960 300.0648 -183100.5934 -148636.2919 300.5714 -84.6001 -50.6550 557515.6409 5.7395 5.6744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 258000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 258000 WRITING COORDINATES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 258000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 258040 -188.531 -70.237 110.273 -54.7609 -114.163 135.831 -30.0406 36.4706 49.054 GPRESSURE: 258040 -158.844 -112.948 215.797 -19.9476 -49.1743 129.999 -108.206 -20.8522 53.1496 PRESSAVG: 258040 -39.1266 -11.2129 186.227 -33.6107 18.0503 167.888 74.3276 77.3398 42.0673 GPRESSAVG: 258040 -38.2737 -18.0341 194.306 -38.4138 20.7236 159.717 63.5404 74.9897 39.1755 TIMING: 258040 CPU: 782.688, 0.00627316/step Wall: 782.688, 0.00627316/step, 0.421626 hours remaining, 207.453125 MB of memory in use. ENERGY: 258040 720.5671 2094.2527 1979.3426 120.6057 -205960.2744 17802.2684 105.8358 0.0000 34361.3495 -148776.0526 300.0862 -183137.4021 -148679.1390 299.4790 -84.5468 -51.6230 557473.9476 6.9970 7.2085 PRESSURE: 258080 149.352 -55.167 21.9527 -16.9792 63.0599 108.775 -102.871 96.2256 -136.281 GPRESSURE: 258080 198.098 -99.6077 94.6288 -12.7076 37.6368 63.916 -82.3343 117.05 -58.4103 PRESSAVG: 258080 63.803 -52.4036 178.529 -18.9691 7.16904 114.647 38.5333 62.0311 -58.2678 GPRESSAVG: 258080 60.1148 -46.7722 177.014 -29.1307 7.09438 122.37 43.897 56.8368 -54.6742 TIMING: 258080 CPU: 782.807, 0.00297999/step Wall: 782.807, 0.00297999/step, 0.200255 hours remaining, 207.453125 MB of memory in use. ENERGY: 258080 715.6069 2056.2939 1986.3281 118.2001 -206119.7757 17975.5511 112.8685 0.0000 34310.6650 -148844.2622 299.6436 -183154.9272 -148751.8725 299.6261 25.3769 59.1080 557127.2669 4.2348 4.1783 PRESSURE: 258120 3.82673 69.7551 67.5707 95.8814 218.579 -152.455 -38.1008 -69.4577 173.931 GPRESSURE: 258120 22.9749 35.9827 72.5601 153.907 232.034 -160.769 -18.4704 -3.70341 238.929 PRESSAVG: 258120 -31.1322 -70.8728 51.1478 -38.5806 81.7956 62.4813 -62.5636 93.358 20.1737 GPRESSAVG: 258120 -27.616 -85.5448 57.7228 -22.2903 79.3563 66.3363 -77.0315 98.9325 18.8733 TIMING: 258120 CPU: 782.926, 0.00297201/step Wall: 782.926, 0.00297201/step, 0.199686 hours remaining, 207.453125 MB of memory in use. ENERGY: 258120 771.9508 2044.3636 1993.8157 119.8143 -206533.8418 18179.9246 112.4531 0.0000 34416.6626 -148894.8572 300.5693 -183311.5197 -148801.7994 300.5368 132.1123 164.6459 556440.6219 23.6124 23.5379 PRESSURE: 258160 86.0937 -56.1144 52.0972 -9.87082 -43.294 -169.175 -4.21604 -55.4774 -291.024 GPRESSURE: 258160 124.142 -145.44 49.6389 14.9835 -24.3976 -163.804 2.73896 -95.8741 -240.446 PRESSAVG: 258160 27.4324 -146.099 73.9061 -115.191 53.8203 -49.1395 -23.0871 52.4316 -25.7916 GPRESSAVG: 258160 33.1716 -130.984 69.4439 -132.38 54.7872 -54.1179 -7.12783 52.2594 -31.7795 TIMING: 258160 CPU: 783.044, 0.00293315/step Wall: 783.044, 0.00293316/step, 0.197043 hours remaining, 207.453125 MB of memory in use. ENERGY: 258160 766.0895 2074.1917 1954.3623 117.2862 -205777.5566 17613.5009 111.9252 0.0000 34279.7462 -148860.4546 299.3735 -183140.2008 -148771.2241 300.4948 -82.7413 -46.9005 557490.0190 18.4870 18.7264 PRESSURE: 258200 12.3989 -39.4483 128.841 -60.2012 138.514 -66.4991 140.629 19.2145 -86.2158 GPRESSURE: 258200 79.8622 36.4305 80.5751 -39.7363 163.598 -179.802 160.107 50.9438 -70.9476 PRESSAVG: 258200 32.8865 -19.7103 14.5659 0.161247 106.972 -129.187 -3.57929 -21.6685 -141.824 GPRESSAVG: 258200 32.1085 -38.7189 17.7562 11.6681 105.53 -124.863 -15.9413 -25.8866 -140.907 TIMING: 258200 CPU: 783.162, 0.0029691/step Wall: 783.162, 0.0029691/step, 0.199425 hours remaining, 207.453125 MB of memory in use. ENERGY: 258200 714.0498 2066.6393 1951.8143 113.0062 -205906.0549 17742.6556 109.0664 0.0000 34290.2816 -148918.5417 299.4656 -183208.8233 -148817.5082 298.9889 21.5658 57.5043 557674.0261 -0.6552 -1.0895 PRESSURE: 258240 -239.029 -42.8001 -149.863 -112.323 127.722 -168.415 -52.5557 -128.017 165.546 GPRESSURE: 258240 -203.699 -92.6084 -125.113 28.4363 192.478 -123.818 -80.5542 -133.434 154.52 PRESSAVG: 258240 -97.2103 90.0996 -23.7243 39.0077 167.134 -26.0017 43.8884 37.4556 -87.0691 GPRESSAVG: 258240 -102.647 102.208 -18.5374 40.8028 166.736 -33.0809 46.4742 49.2024 -82.5493 TIMING: 258240 CPU: 783.279, 0.0029194/step Wall: 783.279, 0.0029194/step, 0.196054 hours remaining, 207.453125 MB of memory in use. ENERGY: 258240 747.7418 2055.7654 1957.7192 125.1017 -206237.2958 17982.3479 104.3489 0.0000 34299.1301 -148965.1409 299.5428 -183264.2710 -148858.9099 298.7469 18.0797 47.7665 557796.2892 -5.7152 -6.1535 PRESSURE: 258280 30.2736 -11.2772 -108.2 -55.044 -45.5786 -90.6846 48.4595 -130.271 242.584 GPRESSURE: 258280 35.9978 53.1311 -164.328 -23.6336 22.0744 -108.862 69.8269 -169.885 259.885 PRESSAVG: 258280 -46.5755 32.3704 -99.3214 -25.9963 25.5942 -10.6091 11.4731 -5.73693 1.05791 GPRESSAVG: 258280 -48.22 28.3243 -114.29 -26.7646 28.5411 0.358325 17.3402 -23.0225 1.47464 TIMING: 258280 CPU: 783.395, 0.00290583/step Wall: 783.395, 0.00290583/step, 0.19511 hours remaining, 207.453125 MB of memory in use. ENERGY: 258280 751.5892 2036.2063 1991.1161 123.2026 -205981.8591 17793.4896 114.2337 0.0000 34215.2428 -148956.7789 298.8102 -183172.0216 -148862.8416 298.7093 75.7598 105.9856 556708.2908 -6.6411 -6.0681 PRESSURE: 258320 -26.7848 51.0024 -338.077 43.5929 144.111 47.0313 -119.331 -64.2057 -73.3113 GPRESSURE: 258320 52.9353 24.6397 -279.828 -11.6152 126.204 62.5352 -173.484 -83.1416 -41.9378 PRESSAVG: 258320 -8.42701 -21.5712 -284.999 -48.8355 10.9613 22.1173 -99.2574 -62.3503 190.719 GPRESSAVG: 258320 -1.03735 -23.0583 -266.211 -48.1675 8.10516 4.86618 -106.98 -53.8162 186.8 TIMING: 258320 CPU: 783.513, 0.00293301/step Wall: 783.513, 0.00293301/step, 0.196903 hours remaining, 207.453125 MB of memory in use. ENERGY: 258320 728.4219 2092.4276 1978.7107 114.1180 -206081.2038 17878.0235 128.0974 0.0000 34209.2509 -148952.1539 298.7579 -183161.4047 -148857.0849 299.2005 14.6718 45.7337 556363.8145 64.4179 64.6228 PRESSURE: 258360 27.739 8.91227 -251.622 2.46983 -291.52 112.753 3.79186 -25.4028 406.105 GPRESSURE: 258360 114.518 15.8359 -190.999 -37.2101 -289.128 91.7065 -78.2303 22.2482 426.984 PRESSAVG: 258360 -80.4376 -23.2535 -181.407 -26.056 -48.1155 69.1446 64.6285 -76.5977 103.752 GPRESSAVG: 258360 -80.674 -14.6202 -203.605 -35.4238 -48.2216 74.2841 68.2453 -74.8334 105.228 TIMING: 258360 CPU: 783.629, 0.0029182/step Wall: 783.629, 0.0029182/step, 0.195876 hours remaining, 207.453125 MB of memory in use. ENERGY: 258360 744.2008 2073.3893 1979.0412 98.9034 -206357.8232 17904.1824 121.5973 0.0000 34511.0839 -148925.4249 301.3939 -183436.5088 -148821.9027 299.0438 47.4411 84.1248 556027.1645 -8.2671 -7.8893 PRESSURE: 258400 -85.6737 -11.6136 -151.548 6.59802 42.2092 28.6101 -24.4641 14.9859 299.25 GPRESSURE: 258400 -108.512 -23.3934 -114.272 -29.9069 71.5026 43.6065 -29.0446 -17.2735 403.258 PRESSAVG: 258400 -2.99045 2.96465 -233.873 4.48928 -120.113 175.881 -40.8194 112.56 213.492 GPRESSAVG: 258400 -10.8977 -2.32665 -226.961 12.5713 -114.149 183.219 -44.4477 102.442 214.988 TIMING: 258400 CPU: 783.746, 0.00291498/step Wall: 783.746, 0.00291498/step, 0.195628 hours remaining, 207.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 258400 701.3140 2039.0331 1975.0799 116.8215 -206313.8457 17971.5082 118.7981 0.0000 34487.8470 -148903.4439 301.1909 -183391.2909 -148806.7098 300.9124 85.2617 122.0830 556243.9743 30.1298 29.9804 PRESSURE: 258440 -169.587 -3.288 -188.922 77.9121 -367.102 121.808 -56.4851 164.172 137.858 GPRESSURE: 258440 -157.794 22.0301 -222.823 103.462 -307.163 179.232 -31.2319 240.122 169.813 PRESSAVG: 258440 -60.2683 -67.9623 -231.964 -16.1893 -198.559 -4.39873 -113.726 25.119 210.736 GPRESSAVG: 258440 -54.5901 -68.1379 -228.567 -14.7562 -201.376 -12.1937 -106.165 37.9045 208.196 TIMING: 258440 CPU: 783.863, 0.00292949/step Wall: 783.863, 0.00292948/step, 0.196568 hours remaining, 207.453125 MB of memory in use. ENERGY: 258440 756.8866 2033.9894 1989.1669 123.7795 -205973.5777 17640.0118 124.9023 0.0000 34363.0943 -148941.7469 300.1014 -183304.8412 -148837.9591 299.9774 -132.9438 -98.3811 556491.8109 -16.0302 -15.9235 PRESSURE: 258480 180.324 142.136 -27.6073 169.47 223.801 -40.9892 17.7947 69.4421 94.2807 GPRESSURE: 258480 248.955 185.751 -36.1318 97.8148 212.899 -85.0758 6.97511 88.5519 136.569 PRESSAVG: 258480 -7.88123 -24.4383 -110.556 37.3037 -78.6897 -11.2463 -23.8833 75.7485 92.3721 GPRESSAVG: 258480 -11.3809 -27.3565 -113.082 34.7308 -83.0455 -4.78542 -24.1308 74.8458 99.9066 TIMING: 258480 CPU: 783.981, 0.00295179/step Wall: 783.981, 0.00295179/step, 0.198032 hours remaining, 207.453125 MB of memory in use. ENERGY: 258480 717.6276 2077.9839 1970.1615 110.0897 -206214.6572 17995.1718 116.3594 0.0000 34300.3313 -148926.9321 299.5533 -183227.2634 -148829.7502 299.5845 166.1352 199.4743 555653.6683 1.9337 1.8267 PRESSURE: 258520 -4.55601 24.5281 -202.344 -20.9278 22.5021 -7.55557 -109.412 102.574 -27.6662 GPRESSURE: 258520 8.32659 71.087 -244.531 -23.3728 62.614 43.9389 -157.538 36.4526 19.8473 PRESSAVG: 258520 88.9768 22.0763 -154.91 9.0354 -19.5669 -84.5659 -85.7002 14.5267 59.3931 GPRESSAVG: 258520 88.4597 22.0596 -153.5 6.15976 -11.5106 -79.3805 -94.9575 14.6368 52.3278 TIMING: 258520 CPU: 784.1, 0.00297017/step Wall: 784.1, 0.00297017/step, 0.199232 hours remaining, 207.453125 MB of memory in use. ENERGY: 258520 721.3969 2056.6311 2006.6449 116.6102 -205923.7456 17745.1345 113.0103 0.0000 34263.7186 -148900.5991 299.2336 -183164.3177 -148800.9875 300.1131 -3.2400 30.2626 557193.1177 42.9344 43.0923 PRESSURE: 258560 117.234 165.697 -115.082 85.7379 129.727 -278.468 -49.2921 -249.361 -25.3014 GPRESSURE: 258560 165.574 162.447 -99.3339 34.548 172.953 -238.529 -68.025 -259.505 -11.5434 PRESSAVG: 258560 42.2644 33.8591 -152.922 -33.9517 68.1747 -158.909 -66.9739 -72.9612 -99.1036 GPRESSAVG: 258560 44.63 51.7831 -152.419 -41.1637 59.0802 -160.641 -55.4028 -73.8405 -91.5295 TIMING: 258560 CPU: 784.219, 0.00296912/step Wall: 784.219, 0.00296912/step, 0.199129 hours remaining, 207.453125 MB of memory in use. ENERGY: 258560 718.8505 2060.9126 1973.8220 114.8712 -206072.4346 17825.8007 109.0183 0.0000 34393.7490 -148875.4103 300.3692 -183269.1593 -148780.6521 299.8389 73.8866 108.9947 556416.6534 3.7785 4.0603 PRESSURE: 258600 -459.274 214.933 157.122 141.057 -231.194 2.55287 179.201 -94.3857 -87.845 GPRESSURE: 258600 -407.779 120.179 158.576 175.043 -202.823 38.6786 59.0745 -28.4913 -81.277 PRESSAVG: 258600 75.9979 172.367 -56.2809 89.7701 42.2562 -87.0459 -6.5755 -118.57 37.3031 GPRESSAVG: 258600 81.2595 148.818 -49.5112 99.2527 42.0701 -86.6387 -11.8782 -121.967 32.2885 TIMING: 258600 CPU: 784.338, 0.00296943/step Wall: 784.338, 0.00296943/step, 0.199117 hours remaining, 207.453125 MB of memory in use. ENERGY: 258600 720.7029 2101.9766 1991.6869 114.8322 -205885.1491 17481.2092 113.0964 0.0000 34453.3485 -148908.2963 300.8897 -183361.6449 -148811.9337 299.9641 -259.4377 -230.6264 557662.3979 51.8524 51.8727 PRESSURE: 258640 -155.372 202.433 91.8413 136.08 -149.745 26.6347 84.8864 -101.964 -179.22 GPRESSURE: 258640 -124.061 229.313 32.5315 92.8291 -87.0371 -3.74106 32.7505 -58.1373 -159.008 PRESSAVG: 258640 -60.2695 193.232 2.43199 117.207 -26.7184 22.4223 4.20516 -92.0863 -39.4543 GPRESSAVG: 258640 -64.8277 204.94 7.13899 117.626 -22.18 15.4653 -3.87604 -82.8372 -38.9166 TIMING: 258640 CPU: 784.455, 0.00294377/step Wall: 784.455, 0.00294377/step, 0.197364 hours remaining, 207.453125 MB of memory in use. ENERGY: 258640 704.8184 2053.7338 2000.2665 111.8174 -205950.9567 17655.2134 118.3034 0.0000 34444.7384 -148862.0653 300.8145 -183306.8037 -148761.9580 299.8429 -161.4457 -123.3687 557306.3935 -42.1474 -41.9748 PRESSURE: 258680 -182.421 -70.183 -97.8905 -28.0212 87.9013 35.7705 -141.446 -131.443 -204.35 GPRESSURE: 258680 -153.847 -158.138 -105.232 50.2088 109.762 60.0433 -151.935 -114.48 -159.34 PRESSAVG: 258680 -82.4975 91.9612 -62.6009 80.9364 120.265 89.7464 -77.3739 -66.2857 -81.9408 GPRESSAVG: 258680 -77.1205 77.3718 -78.3354 93.6347 117.211 84.3576 -59.5262 -70.6188 -85.1005 TIMING: 258680 CPU: 784.574, 0.00295983/step Wall: 784.574, 0.00295983/step, 0.198407 hours remaining, 207.453125 MB of memory in use. ENERGY: 258680 740.0414 2070.3464 1987.9512 100.9736 -205996.5564 17785.0436 110.9168 0.0000 34324.7945 -148876.4888 299.7670 -183201.2833 -148776.7043 299.9408 -99.6232 -67.8082 556893.6779 -14.7244 -15.0033 PRESSURE: 258720 172.153 55.5709 -66.8988 128.169 -120.509 247.981 -151.36 115.488 330.459 GPRESSURE: 258720 209.49 115.294 -72.4145 114.572 -108.091 299.908 -224.026 101.828 375.39 PRESSAVG: 258720 30.6026 -32.4858 -83.6277 21.1455 -0.0243091 54.2221 -146.661 -81.185 -16.002 GPRESSAVG: 258720 31.6988 -21.0288 -84.1699 12.1029 5.91675 56.4507 -148.783 -79.5363 -23.0215 TIMING: 258720 CPU: 784.692, 0.00294463/step Wall: 784.692, 0.00294463/step, 0.197356 hours remaining, 207.453125 MB of memory in use. ENERGY: 258720 722.8226 2018.2017 1993.9383 118.2717 -206114.9536 17843.6420 115.5095 0.0000 34498.1887 -148804.3792 301.2813 -183302.5679 -148704.5970 299.9344 127.3676 158.9297 556002.0517 4.8588 4.8647 PRESSURE: 258760 7.23701 -94.6825 173.305 -1.74601 52.9241 263.284 230.971 183.116 -395.48 GPRESSURE: 258760 21.6055 -155.789 126.574 25.9123 96.2748 243.493 247.029 224.417 -344.547 PRESSAVG: 258760 123.503 50.8668 -42.2384 139.808 -102.808 135.64 -62.7312 25.0903 91.145 GPRESSAVG: 258760 120.819 38.5009 -33.2179 144.357 -109.952 139.586 -76.9067 22.952 101.588 TIMING: 258760 CPU: 784.808, 0.00290545/step Wall: 784.808, 0.00290545/step, 0.194697 hours remaining, 207.453125 MB of memory in use. ENERGY: 258760 725.3339 2067.3925 1983.8796 118.3520 -205978.5358 17739.5793 127.6773 0.0000 34392.1798 -148824.1414 300.3555 -183216.3211 -148732.1873 300.6007 -111.7730 -75.5555 557173.5846 37.2799 37.4850 PRESSURE: 258800 -342.389 59.2879 -46.9015 123.139 -55.6391 -157.976 61.8828 -158.788 -163.726 GPRESSURE: 258800 -256.065 25.4554 -36.663 195.899 -58.3707 -75.4562 65.954 -186.532 -161.158 PRESSAVG: 258800 -48.1791 -23.0198 28.9318 55.2135 64.9962 68.9976 127.129 15.5832 -36.182 GPRESSAVG: 258800 -50.6684 -15.9543 26.0969 48.9115 72.5353 77.9813 135.281 5.58656 -43.1958 TIMING: 258800 CPU: 784.924, 0.00290097/step Wall: 784.924, 0.00290097/step, 0.194365 hours remaining, 207.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 258800 742.0263 2050.5522 1960.0677 126.6978 -205821.8897 17609.7713 110.2646 0.0000 34342.1934 -148880.3164 299.9189 -183222.5098 -148786.4734 299.6388 -187.2514 -158.5310 557831.1456 -6.4550 -7.1096 PRESSURE: 258840 -67.6844 -166.843 77.6252 -173.747 6.26981 -52.9755 170.604 13.0837 110.085 GPRESSURE: 258840 -58.3424 -164.853 30.2123 -105.854 48.7906 -41.8144 186.482 -1.16003 160.142 PRESSAVG: 258840 -142.239 -4.99765 -27.4227 25.1239 15.1937 -77.4883 76.4938 -33.0788 27.8592 GPRESSAVG: 258840 -142.839 -3.394 -23.2131 27.8936 13.6632 -90.0342 69.644 -21.372 30.5213 TIMING: 258840 CPU: 785.04, 0.00290864/step Wall: 785.04, 0.00290863/step, 0.194846 hours remaining, 207.453125 MB of memory in use. ENERGY: 258840 698.2950 2021.2962 1973.1647 108.9204 -205795.6848 17646.1337 115.5676 0.0000 34316.9868 -148915.3204 299.6988 -183232.3072 -148823.6538 299.5743 16.2233 50.1968 556976.1069 -33.0620 -32.8848 PRESSURE: 258880 -145.37 150.424 -42.0965 26.0948 -83.5855 101.337 -90.2853 101.318 392.45 GPRESSURE: 258880 -115.827 101.903 30.6188 23.6106 -62.7843 190.752 -149.331 58.5379 433.323 PRESSAVG: 258880 -248.119 79.2777 69.9557 13.6508 -71.7906 61.5431 100.43 96.0888 255.574 GPRESSAVG: 258880 -253.859 68.3654 68.622 18.4764 -63.2915 74.4019 97.299 95.296 252.114 TIMING: 258880 CPU: 785.159, 0.00295884/step Wall: 785.159, 0.00295884/step, 0.198177 hours remaining, 207.453125 MB of memory in use. ENERGY: 258880 734.0740 2022.7263 1962.7453 93.0085 -206006.0032 17809.5178 112.5187 0.0000 34314.8906 -148956.5220 299.6805 -183271.4125 -148858.3665 298.1983 54.4982 84.9038 555708.6219 -21.4453 -21.6787 PRESSURE: 258920 -157.355 -120.275 121.971 -214.173 -84.9071 320.119 -21.3893 234.758 146.727 GPRESSURE: 258920 -139.301 -69.4361 79.2441 -294.371 15.8955 321.883 66.1649 251.836 116.245 PRESSAVG: 258920 -101.356 84.1451 35.7273 -42.7642 -86.1865 252.392 -57.2174 206.98 236.992 GPRESSAVG: 258920 -101.39 84.1307 44.5946 -48.6986 -89.9821 249.961 -64.2404 207.522 240.393 TIMING: 258920 CPU: 785.278, 0.00298612/step Wall: 785.278, 0.00298612/step, 0.19997 hours remaining, 207.453125 MB of memory in use. ENERGY: 258920 763.3122 2022.8616 1959.0795 122.6688 -205660.6922 17556.9702 111.7143 0.0000 34185.7171 -148938.3686 298.5524 -183124.0856 -148838.5375 299.1413 -31.8450 -2.3867 556813.5514 16.4830 16.3405 PRESSURE: 258960 -266.629 -79.6749 182.568 -67.9871 -51.809 -57.5227 -54.7105 -102.842 45.0189 GPRESSURE: 258960 -190.479 -56.0993 248.526 -87.531 -35.0561 0.736541 -31.5115 -66.0583 43.6584 PRESSAVG: 258960 -103.498 -122.252 284.327 -161.66 69.3322 160.319 84.9899 88.1494 78.6085 GPRESSAVG: 258960 -101.122 -106.162 275.627 -156.154 69.5768 161.093 90.5065 85.1178 76.9163 TIMING: 258960 CPU: 785.396, 0.00295234/step Wall: 785.396, 0.00295234/step, 0.197676 hours remaining, 207.453125 MB of memory in use. ENERGY: 258960 761.3596 2058.8778 1965.2929 128.4523 -205782.0176 17595.0572 106.2223 0.0000 34247.4919 -148919.2637 299.0919 -183166.7556 -148819.3056 299.2056 -91.1398 -60.6256 557140.0110 14.8141 15.1237 PRESSURE: 259000 283.789 -93.6605 89.6837 -26.4654 96.7651 -94.3963 -69.8926 -85.6613 -231.629 GPRESSURE: 259000 325.654 -80.9598 149.371 18.1627 67.1137 -117.333 -134.746 -114.084 -147.629 PRESSAVG: 259000 120.275 0.610565 144.003 42.3531 33.5318 -4.24581 -58.3423 -16.4697 -164.199 GPRESSAVG: 259000 127.757 -4.88708 139.564 41.7732 23.8561 -14.5836 -51.4615 -11.5847 -161.464 TIMING: 259000 CPU: 785.516, 0.003009/step Wall: 785.516, 0.003009/step, 0.201436 hours remaining, 207.453125 MB of memory in use. ENERGY: 259000 724.0808 2004.5871 1963.9709 133.6392 -206179.7609 17977.9051 115.8423 0.0000 34370.9028 -148888.8327 300.1696 -183259.7355 -148793.4051 299.1089 49.6416 81.7131 556966.4977 -3.4642 -3.2836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 259000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 259000 WRITING COORDINATES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 259000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 259040 11.1867 -133.827 6.95597 -11.9014 -208.892 -121.326 -52.7923 -114.692 -167.413 GPRESSURE: 259040 19.0375 -42.5991 82.4725 6.99749 -173.077 -93.1232 -74.3429 -93.8945 -120.034 PRESSAVG: 259040 92.3707 -71.8707 21.2814 29.7959 27.791 -18.9466 -87.9358 -4.00688 -76.1681 GPRESSAVG: 259040 93.1169 -76.4907 18.2037 36.7632 33.4373 -4.03627 -84.2351 -16.656 -82.6881 TIMING: 259040 CPU: 785.781, 0.00661091/step Wall: 785.781, 0.0066109/step, 0.44249 hours remaining, 207.453125 MB of memory in use. ENERGY: 259040 703.6560 2101.6182 1966.7075 115.0523 -205855.2455 17555.5475 109.4150 0.0000 34376.6605 -148926.5884 300.2199 -183303.2489 -148836.0592 299.7041 -121.7064 -91.3579 557330.2739 14.6645 14.6221 PRESSURE: 259080 -185.541 -34.4126 135.679 83.7925 -221.65 2.81106 57.6232 -7.55141 -289.5 GPRESSURE: 259080 -144.721 -32.32 14.8739 55.5747 -183.837 -131.107 36.0451 105.011 -269.404 PRESSAVG: 259080 185.937 -62.7253 93.5405 53.7782 37.6521 -33.2114 13.0293 -18.7296 -217.936 GPRESSAVG: 259080 180.497 -48.6165 90.0231 30.4202 38.2797 -43.3409 5.21537 -11.2494 -212.759 TIMING: 259080 CPU: 785.9, 0.00297732/step Wall: 785.9, 0.00297732/step, 0.199249 hours remaining, 207.453125 MB of memory in use. ENERGY: 259080 712.1633 2079.0554 1989.2119 106.3195 -205579.2684 17383.3113 115.5100 0.0000 34172.3083 -149021.3886 298.4353 -183193.6969 -148924.0430 299.3885 -232.2302 -199.3204 557380.4120 1.8844 2.0058 PRESSURE: 259120 -71.27 69.9208 25.5695 169.667 -162.155 -26.3406 28.6604 -55.8373 -358.268 GPRESSURE: 259120 -44.2649 -22.5922 -34.9429 257.708 -224.376 -29.1823 57.9024 -13.4312 -231.358 PRESSAVG: 259120 20.5426 -122.628 -2.76232 -5.88074 14.7628 8.54156 -34.0402 -26.8065 25.6085 GPRESSAVG: 259120 24.2112 -135.108 6.48739 -0.823342 9.09982 14.6392 -24.3263 -34.2953 27.1169 TIMING: 259120 CPU: 786.017, 0.00292372/step Wall: 786.017, 0.00292373/step, 0.19563 hours remaining, 207.453125 MB of memory in use. ENERGY: 259120 722.8725 2123.0895 1975.5220 114.6286 -205704.8907 17454.3360 121.9540 0.0000 34135.8293 -149056.6590 298.1167 -183192.4883 -148957.1522 298.6060 -197.2310 -166.6663 556308.4036 20.3046 20.1426 PRESSURE: 259160 172.418 -50.9834 21.8997 80.3275 -42.6759 110.017 81.4169 135.124 -202.792 GPRESSURE: 259160 198.158 -68.2397 -17.4328 87.7014 5.72617 159.458 18.4933 89.659 -179.243 PRESSAVG: 259160 82.3866 -155.287 -58.1871 -40.7271 -16.5191 96.6327 -28.4651 98.2347 -116.136 GPRESSAVG: 259160 75.5759 -148.177 -60.5927 -33.7154 -13.1451 82.9858 -31.3083 106.101 -112.614 TIMING: 259160 CPU: 786.135, 0.00294181/step Wall: 786.135, 0.00294181/step, 0.196807 hours remaining, 207.453125 MB of memory in use. ENERGY: 259160 735.8939 2058.6112 1977.8948 132.2079 -205782.6026 17729.2456 112.3620 0.0000 34063.2220 -148973.1652 297.4826 -183036.3872 -148880.1628 297.9269 -24.3498 8.2136 556143.2550 -16.7561 -16.7277 PRESSURE: 259200 185.568 -240.589 -239.548 -123.541 93.8673 -69.593 -191.283 -151.935 211.09 GPRESSURE: 259200 246.897 -189.959 -77.3339 -144.66 123.144 -23.1016 -255.846 -190.37 211.968 PRESSAVG: 259200 64.4366 -116.085 -174.687 15.1805 90.9149 -8.02006 -117.007 -35.4628 -134.988 GPRESSAVG: 259200 67.8867 -117.919 -163.911 23.8323 92.8683 1.12404 -115.01 -33.0601 -140.583 TIMING: 259200 CPU: 786.252, 0.00293875/step Wall: 786.252, 0.00293875/step, 0.19657 hours remaining, 207.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 259200 713.4223 2072.7671 1986.0779 113.8760 -206148.7600 18077.1767 111.5689 0.0000 34113.4061 -148960.4650 297.9209 -183073.8711 -148877.3254 299.2536 163.5082 194.0030 555926.8851 6.7878 6.7241 PRESSURE: 259240 -138.842 -158.854 -56.0381 -70.8134 195.52 82.4922 -30.0371 -13.5118 -304.066 GPRESSURE: 259240 -106.686 -170.366 -40.5823 -42.7524 226.026 34.7454 -50.0889 -22.8321 -279.458 PRESSAVG: 259240 33.385 -169.976 -37.7126 -64.4451 41.5574 76.7772 -8.51782 -29.177 -58.659 GPRESSAVG: 259240 37.1398 -170.185 -46.0161 -69.6965 41.1453 74.1047 -4.00631 -30.6045 -63.7984 TIMING: 259240 CPU: 786.371, 0.00297116/step Wall: 786.371, 0.00297116/step, 0.198704 hours remaining, 207.453125 MB of memory in use. ENERGY: 259240 735.5716 2116.5923 1982.3589 109.8603 -205956.5045 17521.4346 111.0784 0.0000 34462.1627 -148917.4457 300.9666 -183379.6084 -148825.9650 300.0970 -82.4628 -53.3726 555951.1627 5.4278 4.8289 PRESSURE: 259280 57.6001 130.931 -87.3162 117.239 52.0562 2.13483 -41.7863 -118.051 46.9448 GPRESSURE: 259280 140.621 95.2065 -127.239 107.263 31.6325 -9.83739 -12.8655 -122.376 81.791 PRESSAVG: 259280 -25.3518 -33.4376 -95.7842 5.28516 55.4182 7.74242 -75.6511 -104.465 -111.085 GPRESSAVG: 259280 -27.7661 -36.7469 -91.0001 5.62935 49.5678 13.3792 -81.5501 -98.1006 -102.147 TIMING: 259280 CPU: 786.488, 0.00293234/step Wall: 786.488, 0.00293234/step, 0.196076 hours remaining, 207.453125 MB of memory in use. ENERGY: 259280 731.0782 2103.2264 1966.5551 108.8028 -205819.0068 17614.6950 110.5591 0.0000 34261.6709 -148922.4194 299.2157 -183184.0903 -148823.7126 299.3308 52.2004 84.6815 555103.8258 -27.0062 -26.7818 PRESSURE: 259320 -182.982 102.923 -217.043 80.5181 38.5048 -140.773 -148.196 -175.946 33.5652 GPRESSURE: 259320 -168.075 89.0561 -209.931 16.4284 74.4991 -117.342 -161.136 -191.602 71.2229 PRESSAVG: 259320 -2.54186 108.191 -70.2123 74.5708 32.5135 -47.0936 1.5239 -135.441 -74.8119 GPRESSAVG: 259320 -10.7871 112.016 -82.3518 62.3453 40.3643 -53.012 10.1944 -146.578 -75.0687 TIMING: 259320 CPU: 786.606, 0.00293637/step Wall: 786.606, 0.00293637/step, 0.196313 hours remaining, 207.453125 MB of memory in use. ENERGY: 259320 727.1653 2071.3567 1995.3886 124.5398 -205622.9871 17506.2674 111.0272 0.0000 34186.5634 -148900.6788 298.5598 -183087.2422 -148811.1776 298.9306 -36.9708 -7.4510 555295.8366 -14.9467 -15.1638 PRESSURE: 259360 192.91 84.8939 66.3478 92.4527 184.105 -111.38 74.445 -15.7792 206.591 GPRESSURE: 259360 308.941 87.7115 -1.23141 108.063 199.711 -115.711 116.963 25.3018 194.967 PRESSAVG: 259360 50.6951 10.7105 -38.8706 8.23801 -7.47728 -63.2013 -13.3991 -12.4653 -18.3067 GPRESSAVG: 259360 55.4342 16.9749 -41.4116 13.5258 -13.4898 -61.9956 -18.1384 -3.75687 -14.784 TIMING: 259360 CPU: 786.722, 0.00290744/step Wall: 786.722, 0.00290744/step, 0.194346 hours remaining, 207.453125 MB of memory in use. ENERGY: 259360 752.8755 2038.0087 1973.1427 110.5255 -206137.9624 17967.8657 111.3624 0.0000 34169.3752 -149014.8068 298.4097 -183184.1820 -148918.5618 299.1057 194.5353 234.5397 554231.3857 8.3037 9.0535 PRESSURE: 259400 234.346 -82.0211 6.28635 -77.6941 114.355 -221.937 -8.05635 -191.389 81.2026 GPRESSURE: 259400 251.161 -53.502 -47.1848 -134.207 180.653 -207.809 5.03517 -230.116 104.051 PRESSAVG: 259400 67.713 52.4953 22.9851 58.4011 11.5247 -101.909 17.9003 -44.5147 -63.9168 GPRESSAVG: 259400 62.1916 46.3144 31.9812 59.4777 19.9395 -104.416 11.5355 -40.6658 -67.6969 TIMING: 259400 CPU: 786.837, 0.00288072/step Wall: 786.837, 0.00288072/step, 0.192528 hours remaining, 207.453125 MB of memory in use. ENERGY: 259400 749.4635 2041.6295 1976.6359 115.0830 -206164.0373 17923.5021 115.2670 0.0000 34218.6900 -149023.7663 298.8403 -183242.4563 -148920.2813 298.8285 143.3011 178.6220 554574.4766 5.1070 4.8114 PRESSURE: 259440 33.5152 50.9059 9.54306 106.605 261.615 -11.6808 -56.6561 38.8105 415.389 GPRESSURE: 259440 38.1018 60.5533 -52.5885 66.9221 309.959 19.8583 -19.5214 21.0087 450.793 PRESSAVG: 259440 -92.7378 -19.9593 86.2438 13.7671 124.449 -99.542 41.1252 -56.7702 127.745 GPRESSAVG: 259440 -91.3731 -33.1562 85.1304 18.7088 121.359 -88.7842 43.6018 -64.8994 129.65 TIMING: 259440 CPU: 786.953, 0.0028928/step Wall: 786.953, 0.0028928/step, 0.193303 hours remaining, 207.453125 MB of memory in use. ENERGY: 259440 673.5520 2138.5397 1975.5720 120.1483 -206220.6996 17809.1897 115.1703 0.0000 34371.0315 -149017.4962 300.1708 -183388.5277 -148923.8725 299.2156 236.8398 266.2847 553964.7549 53.1523 53.2118 PRESSURE: 259480 -103.395 -157.206 3.90889 -134.462 -7.44495 27.9091 -49.6874 29.9437 1.1428 GPRESSURE: 259480 -75.9866 -212.773 -107.018 -165.127 11.0076 76.4522 -97.8701 3.7947 54.0903 PRESSAVG: 259480 -114.451 -80.4197 17.6284 -34.4911 54.6444 -15.9557 -42.152 1.91864 82.2123 GPRESSAVG: 259480 -109.337 -62.8529 16.2339 -40.612 56.9757 -28.3478 -49.1952 3.98557 74.0077 TIMING: 259480 CPU: 787.068, 0.00286381/step Wall: 787.068, 0.00286381/step, 0.191334 hours remaining, 207.453125 MB of memory in use. ENERGY: 259480 735.3862 2084.5695 1993.4027 121.0043 -205931.5865 17583.9677 119.6551 0.0000 34291.5693 -149002.0317 299.4768 -183293.6009 -148907.4019 299.6919 -36.5659 -3.6296 554383.9352 7.4685 7.2156 PRESSURE: 259520 -384.477 -156.551 70.3791 -175.934 -113.906 154.828 17.4971 139.048 75.4767 GPRESSURE: 259520 -329.171 -140.528 57.1362 -188.055 -86.4928 151.021 35.9808 127.516 86.467 PRESSAVG: 259520 -158.106 -134.275 -32.6855 -134.074 -17.3893 109.978 -94.0325 107.928 77.244 GPRESSAVG: 259520 -156.007 -141.337 -32.5299 -133.152 -20.3734 114.228 -84.0745 101.823 75.9052 TIMING: 259520 CPU: 787.183, 0.00289117/step Wall: 787.183, 0.00289117/step, 0.19313 hours remaining, 207.453125 MB of memory in use. ENERGY: 259520 718.6138 2086.3564 1948.6451 119.1072 -205830.8419 17513.7034 115.0363 0.0000 34281.5905 -149047.7892 299.3897 -183329.3797 -148947.3288 298.8923 -140.9688 -109.7323 555338.1683 -32.7504 -33.4916 PRESSURE: 259560 9.49198 54.6812 -152.187 10.0306 -193.14 121.972 -161.522 76.369 -17.738 GPRESSURE: 259560 -14.868 40.7452 -174.718 60.3144 -146.015 171.375 -125.869 14.4533 72.2219 PRESSAVG: 259560 -11.1286 -55.0106 4.54065 -89.1389 36.5648 99.3127 -19.4489 69.1276 -125.13 GPRESSAVG: 259560 -16.9063 -49.4687 7.55759 -85.4622 39.4343 92.2547 -27.0641 77.1808 -120.47 TIMING: 259560 CPU: 787.3, 0.00293185/step Wall: 787.3, 0.00293185/step, 0.195815 hours remaining, 207.453125 MB of memory in use. ENERGY: 259560 777.2771 2078.8478 1967.4686 115.3824 -206002.9606 17771.9064 111.3236 0.0000 34108.5010 -149072.2537 297.8780 -183180.7547 -148976.4134 299.3506 -67.1288 -29.5537 554579.7534 -33.2312 -32.6472 PRESSURE: 259600 -68.4953 -93.3587 125.438 -132.789 -193.046 9.59601 91.2632 88.2087 58.6393 GPRESSURE: 259600 -30.4369 -134.073 170.878 -103.101 -166.94 24.5067 106.672 97.3468 86.5136 PRESSAVG: 259600 42.9074 5.95868 18.2238 -44.5059 -35.0751 72.1758 -1.43231 75.0476 52.1209 GPRESSAVG: 259600 45.3466 3.4137 30.2157 -43.6584 -38.6945 70.9389 -9.3346 74.0342 53.1953 TIMING: 259600 CPU: 787.416, 0.00289986/step Wall: 787.416, 0.00289986/step, 0.193646 hours remaining, 207.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 259600 748.1193 2107.6528 1965.5184 118.8698 -205760.8670 17521.9412 128.7852 0.0000 34124.4295 -149045.5510 298.0171 -183169.9804 -148945.3714 298.7843 -67.6340 -36.9544 554658.6684 19.9844 19.9491 PRESSURE: 259640 -183.207 64.0938 -63.7989 44.596 -469.123 -53.0104 -54.1728 113.58 -539.541 GPRESSURE: 259640 -113.702 92.1648 -6.60427 13.1443 -484.08 7.85531 -15.328 31.7385 -489.636 PRESSAVG: 259640 103.16 -43.0762 -89.0918 -74.0333 -130.987 -9.70085 -86.5055 116.03 -1.46177 GPRESSAVG: 259640 102.465 -35.3237 -102.694 -80.5399 -126.789 -15.7907 -65.5706 121.094 -4.18775 TIMING: 259640 CPU: 787.532, 0.00289653/step Wall: 787.532, 0.00289653/step, 0.193392 hours remaining, 207.453125 MB of memory in use. ENERGY: 259640 708.3539 2116.2079 1967.0595 122.1785 -205197.4074 17089.4581 122.3140 0.0000 34031.1288 -149040.7068 297.2023 -183071.8356 -148942.2717 298.3019 -397.2905 -362.4729 556506.9705 -9.7629 -9.5038 PRESSURE: 259680 -30.1801 -191.382 -25.1118 -149.483 -21.4107 85.1726 -86.5217 226.023 113.155 GPRESSURE: 259680 -17.8434 -199.939 -127.013 -145.271 100.398 120.991 -9.68681 131.102 62.8338 PRESSAVG: 259680 25.0496 -59.1579 20.1595 -54.3206 -75.6354 -37.2555 -18.4537 128.69 -14.1354 GPRESSAVG: 259680 23.2355 -67.8282 9.90411 -48.0772 -73.1845 -32.8574 -21.544 119.735 -14.6996 TIMING: 259680 CPU: 787.649, 0.00291358/step Wall: 787.649, 0.00291358/step, 0.194498 hours remaining, 207.453125 MB of memory in use. ENERGY: 259680 694.1606 2088.9132 1973.7470 118.1576 -205685.6506 17476.6627 114.1852 0.0000 34111.0203 -149108.8040 297.9000 -183219.8243 -149009.4662 298.2457 20.5215 48.4627 554840.0497 -21.5737 -21.5495 PRESSURE: 259720 40.9264 97.21 61.5636 188.327 94.7022 -16.4965 -2.9526 -32.5538 31.4147 GPRESSURE: 259720 135.204 82.9267 28.8553 195.856 85.9161 46.8405 134.535 -31.8793 44.3593 PRESSAVG: 259720 17.6757 -44.572 0.997088 33.3749 -107.137 5.32061 -57.5291 61.202 134.905 GPRESSAVG: 259720 20.0494 -41.6158 -2.61806 34.2243 -111.058 2.36161 -54.1711 61.757 136.782 TIMING: 259720 CPU: 787.764, 0.00287317/step Wall: 787.764, 0.00287316/step, 0.191768 hours remaining, 207.453125 MB of memory in use. ENERGY: 259720 753.6619 2027.9378 2001.2024 113.4382 -206120.5099 17737.0304 114.7545 0.0000 34269.0735 -149103.4112 299.2803 -183372.4847 -149003.5807 298.3582 55.6811 88.4933 553972.2442 15.1481 15.2576 PRESSURE: 259760 -46.1726 -109.714 -10.6089 -60.4648 107.594 129.345 -44.2842 86.7585 -217.252 GPRESSURE: 259760 -12.9005 -84.6341 -69.2359 -62.9693 182.106 65.6791 -20.703 78.1254 -222.209 PRESSAVG: 259760 -6.60678 -76.1392 46.9854 0.953341 104.132 61.4766 -14.4145 32.0717 -40.6422 GPRESSAVG: 259760 -7.98034 -81.7815 59.3397 5.60889 103.532 65.145 -19.4454 37.0145 -38.1496 TIMING: 259760 CPU: 787.881, 0.0029237/step Wall: 787.881, 0.0029237/step, 0.195109 hours remaining, 207.453125 MB of memory in use. ENERGY: 259760 723.5694 2009.2151 1986.7455 118.9351 -206032.7721 17593.9948 115.6264 0.0000 34406.6205 -149078.0653 300.4816 -183484.6857 -148981.9607 299.4627 -51.9434 -17.6676 554490.0121 18.9610 19.1340 PRESSURE: 259800 44.3697 -18.2066 -209.897 -68.943 267.001 -150.48 -96.6025 -279.796 -154.437 GPRESSURE: 259800 117.327 -13.0976 -257.729 -39.3308 241.971 -67.6826 -20.1366 -245.142 -110.818 PRESSAVG: 259800 138.461 19.4529 -64.6261 1.8079 15.7 -4.89714 -25.2003 -85.8825 -123.291 GPRESSAVG: 259800 141.749 19.5982 -68.612 -2.47328 10.4947 -4.42958 -24.6422 -79.6857 -121.795 TIMING: 259800 CPU: 787.998, 0.00292251/step Wall: 787.998, 0.00292251/step, 0.194997 hours remaining, 207.453125 MB of memory in use. ENERGY: 259800 751.4578 2060.4937 1976.0206 107.0569 -206087.6589 17740.0415 117.3991 0.0000 34305.9529 -149029.2365 299.6024 -183335.1894 -148931.8214 299.3225 52.3112 82.8264 554116.0041 10.2899 10.1496 PRESSURE: 259840 -62.1729 285.72 -229.846 168.91 163.271 152.466 -13.4514 40.4003 -22.0196 GPRESSURE: 259840 18.0471 172.726 -302.713 176.551 178.635 125.223 -9.18273 55.9531 -3.60512 PRESSAVG: 259840 -59.3663 151.332 -229.14 69.9025 154.536 13.3858 -65.4131 -111.569 -57.0344 GPRESSAVG: 259840 -61.9792 146.481 -221.75 72.1196 161.705 10.4038 -68.2334 -118.285 -59.5932 TIMING: 259840 CPU: 788.112, 0.00286562/step Wall: 788.112, 0.00286561/step, 0.191168 hours remaining, 207.453125 MB of memory in use. ENERGY: 259840 744.9428 2045.6694 1973.2036 119.9897 -205901.0922 17657.7201 116.1527 0.0000 34193.5447 -149049.8692 298.6207 -183243.4138 -148958.6248 299.2076 26.3595 64.3591 553819.1119 12.7119 13.3776 PRESSURE: 259880 -150.569 199.844 36.8468 25.9044 -166.455 50.5624 253.912 -71.9214 -366.646 GPRESSURE: 259880 -138.196 173.06 90.2515 26.8248 -102.248 54.2134 123.151 -16.3078 -344.673 PRESSAVG: 259880 54.5401 164.542 -226.115 16.3224 -2.43397 -19.2249 -5.15612 -137.064 -147.587 GPRESSAVG: 259880 55.4472 168.237 -217.713 11.0421 -4.66661 -13.5611 -18.7165 -150.085 -145.354 TIMING: 259880 CPU: 788.227, 0.00287874/step Wall: 788.227, 0.00287874/step, 0.192012 hours remaining, 207.453125 MB of memory in use. ENERGY: 259880 758.8257 2094.1222 1969.8986 124.6005 -205727.4091 17328.8570 116.5332 0.0000 34216.0105 -149118.5612 298.8169 -183334.5717 -149024.4780 298.3531 -227.8901 -195.0390 554411.2817 -31.8271 -31.5246 PRESSURE: 259920 -46.7362 280.785 -14.0573 33.221 -386.622 106.994 103.559 38.006 -221.013 GPRESSURE: 259920 6.37223 230.678 -74.6339 17.9302 -355.663 153.035 186.536 45.5356 -200.634 PRESSAVG: 259920 -0.241692 212.425 19.4528 -7.28422 28.7327 7.05667 197.139 -92.5443 17.8084 GPRESSAVG: 259920 4.74297 208.688 9.20374 -12.8081 32.737 9.36128 219.238 -81.7307 9.30825 TIMING: 259920 CPU: 788.343, 0.00290178/step Wall: 788.343, 0.00290178/step, 0.193516 hours remaining, 207.453125 MB of memory in use. ENERGY: 259920 726.7063 2027.6804 1974.6366 112.9164 -205830.7614 17481.9701 119.3847 0.0000 34266.9071 -149120.5597 299.2614 -183387.4668 -149026.3806 298.9533 -218.1239 -183.3081 554153.8878 15.4331 15.5961 PRESSURE: 259960 -86.7252 -12.6443 174.633 -216.382 73.2976 46.9644 271.342 53.7915 -3.09164 GPRESSURE: 259960 -26.9879 -39.9298 131.766 -163.353 123.601 76.3402 318.813 6.70602 -19.3116 PRESSAVG: 259960 95.427 225.779 3.25354 -9.83568 -6.87577 176.934 102.812 136.648 -80.3839 GPRESSAVG: 259960 97.8098 230.237 6.63748 4.19889 -13.2852 170.661 90.9967 140.405 -76.0301 TIMING: 259960 CPU: 788.462, 0.00296368/step Wall: 788.462, 0.00296368/step, 0.197611 hours remaining, 207.453125 MB of memory in use. ENERGY: 259960 744.8969 2087.7250 1979.9296 112.6052 -206048.5273 17731.1805 129.2209 0.0000 34188.0036 -149074.9656 298.5723 -183262.9692 -148981.8836 298.7557 -5.5064 25.7670 554347.5980 2.7224 2.8315 PRESSURE: 260000 -113.389 21.6281 -12.5183 -94.4011 -33.0208 -135.325 -40.3404 -16.6977 9.99113 GPRESSURE: 260000 -115.996 -12.6131 13.0597 -60.5875 89.5309 -139.464 2.31824 66.459 4.15655 PRESSAVG: 260000 -57.8892 54.6373 45.421 -104.268 55.241 29.4093 71.1725 104.301 39.2318 GPRESSAVG: 260000 -60.8321 57.0413 38.5411 -109.938 59.3581 31.0687 77.7953 105.493 38.7733 TIMING: 260000 CPU: 788.581, 0.00296815/step Wall: 788.581, 0.00296815/step, 0.197877 hours remaining, 207.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 735.5338 2062.7855 1982.2614 133.8136 -206133.4690 17616.6655 119.2220 0.0000 34350.9149 -149132.2724 299.9951 -183483.1872 -149034.9840 299.1203 -45.4728 -7.4362 554447.3681 12.1945 12.4331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES PRESSURE: 260040 -216.38 -134.777 137.341 -116.221 271.668 67.6213 43.5492 167.476 -0.43351 GPRESSURE: 260040 -235.525 -172.668 147.948 -38.0162 367.065 77.045 47.8159 125.755 24.7718 PRESSAVG: 260040 -120.216 -14.5202 76.2833 -58.5646 47.2989 10.5242 5.48455 121.921 36.8051 GPRESSAVG: 260040 -122.79 -16.5931 77.2919 -57.479 49.8555 11.8421 4.20558 113.173 35.7132 TIMING: 260040 CPU: 788.799, 0.00545084/step Wall: 788.799, 0.00545084/step, 0.363329 hours remaining, 207.453125 MB of memory in use. ENERGY: 260040 704.3261 2098.0596 1970.7503 111.8190 -206242.2217 17827.4320 106.5391 0.0000 34256.3463 -149166.9492 299.1692 -183423.2956 -149076.8827 298.6763 18.2849 52.1037 554804.7813 -12.0373 -12.4072 PRESSURE: 260080 28.1056 73.7061 51.0053 102.056 51.7405 48.2012 -69.2838 18.03 -92.1841 GPRESSURE: 260080 36.817 77.4009 145.987 146.017 126.541 20.6119 -13.6528 53.1403 -65.5347 PRESSAVG: 260080 -37.2889 20.6444 122.606 39.53 142.612 107.548 2.42754 144.885 -115.024 GPRESSAVG: 260080 -31.6736 13.8214 136.554 46.4642 141.633 112.918 -0.253822 146.952 -118.264 TIMING: 260080 CPU: 788.914, 0.00288434/step Wall: 788.914, 0.00288434/step, 0.192225 hours remaining, 207.453125 MB of memory in use. ENERGY: 260080 776.2107 2009.4521 1973.8019 120.6358 -206490.5161 17947.5861 106.9952 0.0000 34377.3174 -149178.5170 300.2257 -183555.8344 -149080.7097 299.2679 -4.1127 32.6079 554589.0156 -3.2335 -2.7680 PRESSURE: 260120 279.047 -140.941 107.294 -62.6813 47.6553 178.668 20.9511 55.0009 -77.4283 GPRESSURE: 260120 323.431 -85.8154 17.0838 -94.9719 61.3391 149.592 16.9812 19.8501 -46.9931 PRESSAVG: 260120 103.476 82.7002 72.7211 150.321 0.531085 181.386 -17.6954 90.1871 -178.867 GPRESSAVG: 260120 99.1506 90.5459 65.917 141.521 -1.6641 174.435 -6.96352 83.2676 -173.377 TIMING: 260120 CPU: 789.03, 0.00289321/step Wall: 789.03, 0.00289321/step, 0.192784 hours remaining, 207.453125 MB of memory in use. ENERGY: 260120 729.1809 2024.2453 1985.1644 120.1266 -206125.5900 17818.6962 115.8603 0.0000 34167.9746 -149164.3416 298.3974 -183332.3162 -149068.0411 299.0755 83.0913 112.5924 555171.1385 -24.9533 -25.2970 PRESSURE: 260160 99.9794 -37.3674 78.47 64.7414 177.176 76.9682 24.1025 -9.4044 216.444 GPRESSURE: 260160 142.524 -34.9426 151.96 137.265 183.652 116.098 -58.4378 14.7619 269.92 PRESSAVG: 260160 69.0868 -150.133 136.621 -48.8867 11.2111 35.8257 60.0097 -51.7985 33.1386 GPRESSAVG: 260160 73.21 -152.048 126.889 -37.2739 9.45619 45.8679 49.7393 -56.1283 31.8582 TIMING: 260160 CPU: 789.145, 0.00288275/step Wall: 789.145, 0.00288275/step, 0.192055 hours remaining, 207.453125 MB of memory in use. ENERGY: 260160 704.1665 2058.5461 1987.6750 134.0267 -206678.3470 18048.3369 120.7971 0.0000 34380.2028 -149244.5960 300.2509 -183624.7987 -149147.7808 298.9354 164.5330 198.6985 554840.1659 37.8122 38.1748 PRESSURE: 260200 150.33 -71.8643 -46.6431 -35.7784 90.6076 153.364 -17.8508 92.0041 12.2856 GPRESSURE: 260200 154.449 -48.7524 -18.9489 -80.9721 152.829 82.5111 32.927 45.524 44.472 PRESSAVG: 260200 -48.61 -26.4405 18.634 44.6163 7.08265 58.1704 -4.13096 -37.9182 -52.0957 GPRESSAVG: 260200 -48.8227 -19.359 29.9553 36.6785 5.71283 51.0923 4.08418 -35.307 -50.7429 TIMING: 260200 CPU: 789.262, 0.00292455/step Wall: 789.262, 0.00292455/step, 0.194807 hours remaining, 207.453125 MB of memory in use. ENERGY: 260200 718.9391 2098.5107 1969.7323 119.4247 -206324.8833 18002.7883 120.9468 0.0000 34165.7299 -149128.8115 298.3778 -183294.5414 -149033.6837 298.3941 84.4078 117.2501 555806.5942 -31.2077 -31.2842 PRESSURE: 260240 70.8914 39.6116 -144.194 -7.96354 119.519 -161.809 -32.286 -111.806 42.754 GPRESSURE: 260240 113.064 54.7065 -239.852 -14.0377 142.016 -160.406 -5.78452 -58.9178 99.2612 PRESSAVG: 260240 -47.5078 -53.9759 -73.7516 -57.6866 6.68963 -42.8662 -4.14991 -46.3713 71.0112 GPRESSAVG: 260240 -44.7787 -54.9893 -73.9191 -60.0318 6.77439 -35.6069 -15.4178 -38.8723 69.1391 TIMING: 260240 CPU: 789.38, 0.00294457/step Wall: 789.38, 0.00294457/step, 0.196108 hours remaining, 207.453125 MB of memory in use. ENERGY: 260240 746.2478 2043.1401 1957.7543 126.8751 -206373.7144 17943.3849 118.3822 0.0000 34347.1315 -149090.7984 299.9620 -183437.9299 -148998.8354 300.3578 77.7213 118.1139 555345.5656 10.0643 10.3783 PRESSURE: 260280 -218.022 -77.4212 -225.294 -175.457 -28.7758 158.733 -52.4016 227.203 67.6238 GPRESSURE: 260280 -189.016 10.3532 -273.275 -198.822 28.386 129.735 15.5085 202.527 84.6991 PRESSAVG: 260280 -158.783 73.129 -184.723 -2.46213 43.3806 -4.34684 -29.5629 67.4935 136.095 GPRESSAVG: 260280 -164.632 65.0077 -197.043 1.05443 48.8461 -3.92243 -22.0375 60.3151 137.121 TIMING: 260280 CPU: 789.497, 0.00293913/step Wall: 789.497, 0.00293913/step, 0.195713 hours remaining, 207.453125 MB of memory in use. ENERGY: 260280 751.2575 2073.3028 1961.3555 122.3477 -206001.0491 17741.6948 111.0132 0.0000 34199.2304 -149040.8472 298.6704 -183240.0775 -148940.9997 299.9579 -59.7248 -25.3104 556612.1110 6.8978 7.1119 LDB: ============= START OF LOAD BALANCING ============== 792.906 LDB: ============== END OF LOAD BALANCING =============== 792.906 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 792.908 PRESSURE: 260320 74.4831 223.775 -64.7344 115.386 103.151 -0.140854 25.0581 18.4124 31.4142 GPRESSURE: 260320 99.4375 321.065 -128.607 9.63036 152.092 32.0847 7.84889 28.8128 60.5498 PRESSAVG: 260320 28.9091 15.9363 -140.835 -99.6974 60.8172 87.88 -13.4963 124.952 -126.186 GPRESSAVG: 260320 23.8352 24.9928 -133.514 -100.38 60.6107 83.6446 -13.1958 131.877 -121.298 TIMING: 260320 CPU: 789.616, 0.00295501/step Wall: 789.616, 0.00295501/step, 0.196738 hours remaining, 205.730469 MB of memory in use. ENERGY: 260320 735.5990 2073.7491 1987.7037 133.3206 -206058.2450 17926.9557 113.8702 0.0000 34140.8516 -148946.1951 298.1605 -183087.0467 -148845.6089 298.5649 69.6829 104.0264 556364.0491 -12.1531 -12.2839 PRESSURE: 260360 -170.958 29.344 -37.3227 -24.2283 -168.074 26.8049 49.2687 16.4455 -14.0907 GPRESSURE: 260360 -101.279 -26.8061 -8.47679 -49.7306 -140.791 28.7363 145.445 13.7563 -18.0404 PRESSAVG: 260360 -174.518 20.9712 -81.9136 -57.175 37.6408 -0.330391 14.7706 -4.79376 59.2534 GPRESSAVG: 260360 -170.14 19.7669 -72.4105 -61.7137 36.9753 -0.695142 14.4825 -5.62055 55.5847 TIMING: 260360 CPU: 789.732, 0.00289909/step Wall: 789.732, 0.00289909/step, 0.192983 hours remaining, 205.730469 MB of memory in use. ENERGY: 260360 803.0763 2041.1053 2005.9622 128.7384 -205670.8292 17504.6327 114.6879 0.0000 34060.8599 -149011.7666 297.4620 -183072.6265 -148916.5995 298.4573 -117.7076 -86.7034 557395.8576 -25.8747 -25.8598 LDB: ============= START OF LOAD BALANCING ============== 793.198 LDB: Largest compute 4827 load 0.028824 is 24.5% of average load 0.117799 LDB: Average compute 0.001719 is 1.5% of average load 0.117799 LDB: TIME 793.2 LOAD: AVG 0.117799 MAX 0.161554 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.73 MB LDB: TIME 793.201 LOAD: AVG 0.117799 MAX 0.161554 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.73 MB LDB: TIME 793.201 LOAD: AVG 0.117799 MAX 0.161554 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 793.203 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 793.207 PRESSURE: 260400 -207.049 40.8716 -6.34785 31.7746 59.9193 -125.153 -10.1465 -121.289 -113.342 GPRESSURE: 260400 -119.557 72.0546 24.39 28.7771 74.7119 -100.925 -102.827 -129.101 -114.346 PRESSAVG: 260400 55.0932 73.5524 -1.09999 43.5004 32.7283 15.253 42.4368 12.3139 -68.7552 GPRESSAVG: 260400 56.4277 61.5932 -8.17434 52.0982 30.9797 7.29706 48.1005 14.9443 -67.6222 TIMING: 260400 CPU: 789.856, 0.00310408/step Wall: 789.856, 0.00310409/step, 0.206594 hours remaining, 207.667969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260400 761.9989 2090.1217 1974.9437 108.8900 -206036.7817 17675.9908 124.7822 0.0000 34287.3039 -149012.7505 299.4396 -183300.0544 -148917.1962 298.7785 -86.8237 -53.0635 557457.3241 6.3555 6.5951 PRESSURE: 260440 -186.765 88.2453 103.197 125.121 209.746 -12.3904 53.4256 -9.11351 101.397 GPRESSURE: 260440 -168.364 63.1516 90.2585 185.185 264.9 -14.1448 94.4892 -17.2004 123.668 PRESSAVG: 260440 -71.7808 67.1981 -66.0441 90.4578 59.9902 -50.223 -94.9125 -43.8247 77.7767 GPRESSAVG: 260440 -72.9607 73.3108 -66.3459 86.8774 63.2448 -32.511 -100.642 -48.8805 75.2208 TIMING: 260440 CPU: 789.972, 0.00290434/step Wall: 789.972, 0.00290434/step, 0.193268 hours remaining, 207.925781 MB of memory in use. ENERGY: 260440 747.2230 2044.9234 1967.8499 103.4046 -205704.2557 17684.5104 112.0762 0.0000 34135.8207 -148908.4475 298.1166 -183044.2682 -148805.9467 299.0822 41.4592 73.4012 557343.9175 21.9954 21.8350 PRESSURE: 260480 -250.773 -61.2629 11.4117 -38.0411 -91.9278 -160.605 -44.2085 -60.0836 15.3728 GPRESSURE: 260480 -129.774 -49.0812 2.45175 -63.5091 -81.2168 -155.038 6.60275 -36.4992 -14.5783 PRESSAVG: 260480 22.2761 55.856 48.592 80.2422 0.895968 -80.0768 -21.6479 -33.117 7.94544 GPRESSAVG: 260480 21.9681 64.2991 40.2708 76.6767 -2.60115 -90.5799 -16.1483 -23.9312 10.6364 TIMING: 260480 CPU: 790.088, 0.00289884/step Wall: 790.088, 0.00289884/step, 0.19287 hours remaining, 207.925781 MB of memory in use. ENERGY: 260480 777.3793 2022.5653 1976.4229 114.3269 -205802.0874 17675.2943 109.6919 0.0000 34230.3201 -148896.0866 298.9419 -183126.4067 -148798.3317 299.5624 -109.1094 -75.1899 557921.5018 10.3725 10.0011 PRESSURE: 260520 -186.262 313.814 80.4265 259.545 -145.999 114.98 56.1007 239.432 -153.703 GPRESSURE: 260520 -190.869 345.014 43.1397 264.41 -66.2003 73.5569 81.1643 232.917 -126.659 PRESSAVG: 260520 -10.5471 61.6435 -7.12117 56.1592 -88.0612 -28.0342 -37.8148 86.1761 -26.4429 GPRESSAVG: 260520 -11.2354 53.8221 -1.35327 65.5749 -87.1665 -27.1207 -45.3324 82.8181 -27.4611 TIMING: 260520 CPU: 790.204, 0.0029082/step Wall: 790.204, 0.0029082/step, 0.19346 hours remaining, 207.925781 MB of memory in use. ENERGY: 260520 757.4241 2054.4578 1962.0023 110.4644 -205792.0185 17685.0691 108.9776 0.0000 34128.5813 -148985.0418 298.0534 -183113.6231 -148886.8384 298.8604 -161.9881 -127.9092 557548.8378 -41.6837 -41.9543 PRESSURE: 260560 28.0918 -166.676 -182.369 -204.946 118.592 -116.627 -171.013 -41.9884 -62.686 GPRESSURE: 260560 108.734 -180.541 -149.095 -225.735 85.0814 -190.3 -182.214 -29.8991 -8.33895 PRESSAVG: 260560 -126.988 52.7294 44.8733 -2.94184 -3.2493 -85.3536 42.4992 24.4355 53.8918 GPRESSAVG: 260560 -125.776 47.5184 50.5097 -5.83196 -1.81997 -85.867 40.4414 21.9101 51.8705 TIMING: 260560 CPU: 790.32, 0.0029039/step Wall: 790.32, 0.0029039/step, 0.193142 hours remaining, 207.925781 MB of memory in use. ENERGY: 260560 678.3757 2125.2498 1966.9559 105.7795 -205970.1490 17760.5546 113.1550 0.0000 34275.0170 -148945.0615 299.3322 -183220.0785 -148852.0441 298.5561 27.9994 61.8254 557268.2838 -25.4483 -25.2418 PRESSURE: 260600 3.0486 -54.3752 102.236 -83.1761 -106.635 -63.2859 109.057 -12.8144 104.111 GPRESSURE: 260600 -20.9179 -50.4532 50.5424 -113.515 -40.424 -33.3158 84.207 -25.8157 166.977 PRESSAVG: 260600 -236.535 -67.9953 -14.5539 -106.74 -58.541 -48.4062 0.0958927 8.25339 268.126 GPRESSAVG: 260600 -238.522 -69.4305 -7.22252 -104.619 -64.7646 -45.5876 1.97768 8.66776 276.771 TIMING: 260600 CPU: 790.436, 0.00290009/step Wall: 790.436, 0.0029001/step, 0.192856 hours remaining, 207.925781 MB of memory in use. ENERGY: 260600 717.3116 2066.5567 1983.7690 125.8223 -206017.3351 17924.0406 113.4488 0.0000 34168.0294 -148918.3568 298.3979 -183086.3862 -148816.7589 299.0622 0.1750 35.2118 557356.6190 -8.9832 -8.8388 PRESSURE: 260640 -332.69 -188.905 102.614 -166.644 15.5542 -131.339 82.9391 -77.3824 -136.67 GPRESSURE: 260640 -278.16 -139.615 57.6162 -200.375 59.3804 -178.065 161.296 -8.95758 -144.788 PRESSAVG: 260640 -42.5644 -144.179 99.572 -149.079 -43.2391 -35.7554 95.8333 16.629 6.02315 GPRESSAVG: 260640 -43.4245 -128.895 100.377 -161.002 -34.3493 -35.891 96.6572 31.4518 -2.24341 TIMING: 260640 CPU: 790.554, 0.00292949/step Wall: 790.554, 0.00292949/step, 0.194779 hours remaining, 207.925781 MB of memory in use. ENERGY: 260640 757.4660 2021.3312 1983.1632 109.4346 -205769.4154 17592.9936 121.6769 0.0000 34334.6791 -148848.6706 299.8533 -183183.3497 -148748.1169 298.9707 -151.2685 -121.1891 558200.8120 -26.5934 -26.6724 PRESSURE: 260680 -208.116 -2.8823 67.7406 57.9853 163.013 -48.7825 32.7063 -31.3574 10.204 GPRESSURE: 260680 -154.677 79.0699 81.6241 21.2583 206.243 -85.7787 -10.4635 -37.2442 8.36928 PRESSAVG: 260680 -126.353 -92.657 182.087 -42.9808 10.5655 -119.992 160.398 -65.8091 164.55 GPRESSAVG: 260680 -115.994 -99.0062 168.088 -37.2321 7.99874 -119.575 168.063 -75.8255 156.958 TIMING: 260680 CPU: 790.67, 0.00291619/step Wall: 790.67, 0.00291618/step, 0.193861 hours remaining, 207.925781 MB of memory in use. ENERGY: 260680 758.4912 2044.6806 1953.3013 112.8976 -205936.3104 17765.7281 114.0822 0.0000 34281.2398 -148905.8896 299.3866 -183187.1294 -148812.4718 300.0530 -11.6328 19.9783 557726.6900 16.2543 16.3209 PRESSURE: 260720 -260.226 -105.512 138.599 -57.5592 -137.527 202.918 137.579 135.034 74.932 GPRESSURE: 260720 -255.43 -125.433 272.421 36.97 -120.425 145.08 174.871 168.256 148.232 PRESSAVG: 260720 -233.128 -67.1293 69.3525 -11.6978 136.885 37.6489 49.7575 -7.83396 174.59 GPRESSAVG: 260720 -242.299 -67.2607 76.2322 -6.19264 136.518 36.7924 41.6928 -11.9126 183.647 TIMING: 260720 CPU: 790.786, 0.00289999/step Wall: 790.786, 0.00289999/step, 0.192753 hours remaining, 207.925781 MB of memory in use. ENERGY: 260720 746.8833 2049.9836 1974.6528 112.7404 -205688.8608 17619.9491 112.8129 0.0000 34038.7053 -149033.1334 297.2685 -183071.8387 -148945.7889 299.0002 -107.6072 -75.8744 558275.4205 26.1156 25.9553 PRESSURE: 260760 -58.7123 179.539 4.24332 175.168 242.623 226.749 60.2248 202.126 118.746 GPRESSURE: 260760 40.6383 250.673 -7.84071 114.455 255.164 152.562 83.0252 256.533 119.802 PRESSAVG: 260760 -119.012 85.0115 87.0621 103.945 40.2309 157.797 119.866 111.825 76.9977 GPRESSAVG: 260760 -120.798 93.7841 96.3946 98.5251 38.6222 153.998 129.66 116.628 81.4763 TIMING: 260760 CPU: 790.903, 0.00291508/step Wall: 790.903, 0.00291507/step, 0.193723 hours remaining, 207.925781 MB of memory in use. ENERGY: 260760 688.6612 2069.0760 1968.5344 136.4576 -205873.7780 17734.4808 105.2288 0.0000 34268.4767 -148902.8625 299.2751 -183171.3392 -148807.2638 297.9470 100.8854 138.5347 557898.4870 -0.5944 -0.2332 PRESSURE: 260800 -215.561 -96.3059 -76.2028 -87.6825 -438.838 -131.244 -115.094 -121.567 -139.068 GPRESSURE: 260800 -173.252 -81.7504 -48.8919 -56.138 -377.54 -122.481 -5.19367 -126.373 -147.002 PRESSAVG: 260800 -124.499 43.4737 -78.2336 47.4191 50.1807 -69.6791 -71.3462 -86.5905 52.0002 GPRESSAVG: 260800 -124.979 34.1385 -77.7323 42.0394 52.498 -62.19 -84.684 -88.321 48.5963 TIMING: 260800 CPU: 791.019, 0.0029055/step Wall: 791.019, 0.00290551/step, 0.193055 hours remaining, 207.925781 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: 260800 717.7951 2065.1443 1985.3019 122.6427 -205842.2937 17593.2194 101.4093 0.0000 34369.8135 -148886.9675 300.1601 -183256.7810 -148793.1746 300.1098 -264.4889 -232.5980 558473.1934 -7.4393 -7.9615 PRESSURE: 260840 -138.714 -88.546 -169.285 -81.7217 -128.709 101.37 -158.033 153.497 -63.9296 GPRESSURE: 260840 -128.075 -118.983 -186.707 -3.90006 -71.7214 65.4473 -78.7124 174.391 -29.9357 PRESSAVG: 260840 81.7511 30.1507 -29.399 29.85 -173.86 -48.1749 -41.0272 -10.0781 -20.4864 GPRESSAVG: 260840 87.7044 23.2373 -47.4231 33.6406 -178.804 -49.1199 -26.6748 -21.0079 -19.6472 TIMING: 260840 CPU: 791.135, 0.00289295/step Wall: 791.135, 0.00289295/step, 0.192188 hours remaining, 207.925781 MB of memory in use. ENERGY: 260840 720.8188 2019.4171 1976.8139 106.5250 -205793.9694 17646.2796 110.1567 0.0000 34379.7076 -148834.2507 300.2465 -183213.9583 -148739.2922 299.4720 -110.4510 -76.5773 558056.5582 -37.5318 -36.9156 PRESSURE: 260880 256.423 -18.4915 99.245 -35.7339 -71.9484 28.0275 60.7173 133.605 190.638 GPRESSURE: 260880 243.855 65.8695 133.364 -65.1767 7.28415 41.2228 61.5744 177.538 230.407 PRESSAVG: 260880 68.5788 -43.2687 17.287 -53.8958 -25.7387 -10.8039 -9.24972 68.541 105.865 GPRESSAVG: 260880 69.8718 -39.3047 18.142 -51.2408 -24.6197 -7.1401 -14.1145 71.1294 102.397 TIMING: 260880 CPU: 791.25, 0.00288439/step Wall: 791.25, 0.00288439/step, 0.191588 hours remaining, 207.925781 MB of memory in use. ENERGY: 260880 697.6243 2042.9550 1993.9795 125.1234 -206363.5928 17915.9300 111.5517 0.0000 34652.6031 -148823.8257 302.6298 -183476.4288 -148731.7611 300.9953 125.0375 160.5156 555520.5689 49.5685 49.2163 PRESSURE: 260920 101.372 223.276 -13.465 210.775 95.4652 -163.382 -12.594 -126.332 -156.062 GPRESSURE: 260920 100.813 219.75 -52.9078 271.018 133.867 -188.726 -35.3444 -162.435 -75.908 PRESSAVG: 260920 -11.895 103.265 -42.3461 81.9075 41.2715 -125.911 -48.1997 -43.3689 -29.6406 GPRESSAVG: 260920 -13.0499 108.279 -38.4037 74.3555 38.839 -122.303 -55.3542 -47.3116 -25.5023 TIMING: 260920 CPU: 791.368, 0.00295503/step Wall: 791.368, 0.00295503/step, 0.196247 hours remaining, 207.925781 MB of memory in use. ENERGY: 260920 731.1956 2030.1132 1993.4361 120.9704 -206106.1759 17692.6982 110.7707 0.0000 34680.4296 -148746.5620 302.8728 -183426.9916 -148641.8277 301.0045 13.5917 52.9240 555604.6164 -0.0880 0.0956 PRESSURE: 260960 -180.593 -161.947 243.465 -85.0075 308.547 -160.011 172.269 -242.377 -22.7555 GPRESSURE: 260960 -122.011 -209.393 231.695 -108.654 301.867 -137.2 230.736 -306.706 28.134 PRESSAVG: 260960 -34.8652 20.9658 142.154 59.2375 70.7923 -11.2109 96.2046 -42.1155 -72.8901 GPRESSAVG: 260960 -34.4827 16.4894 153.855 56.6109 71.9248 -24.9722 87.5813 -29.4415 -74.1292 TIMING: 260960 CPU: 791.485, 0.00292478/step Wall: 791.485, 0.00292478/step, 0.194206 hours remaining, 207.925781 MB of memory in use. ENERGY: 260960 697.9223 2043.1894 1947.2552 114.9007 -205557.3230 17589.7811 118.9739 0.0000 34243.4650 -148801.8353 299.0567 -183045.3003 -148707.5699 300.2830 35.0664 69.3300 556504.9406 -12.3210 -12.2290 PRESSURE: 261000 -192.253 -27.3635 232.186 76.3327 -186.71 0.845609 52.5601 -63.3441 -99.2795 GPRESSURE: 261000 -140.425 -55.4904 225.81 107.333 -143.936 41.5823 62.6202 -89.6781 -82.0949 PRESSAVG: 261000 -28.0266 -30.6261 130.172 59.6821 -23.3839 -25.0786 1.01583 -103.855 -57.9029 GPRESSAVG: 261000 -32.3884 -27.0342 119.295 59.9251 -17.9913 -33.096 15.8899 -100.152 -58.5089 TIMING: 261000 CPU: 791.604, 0.00296266/step Wall: 791.604, 0.00296266/step, 0.196688 hours remaining, 207.925781 MB of memory in use. ENERGY: 261000 704.5572 2071.2869 1988.0002 125.8031 -205562.7901 17550.0265 116.5435 0.0000 34230.3181 -148776.2546 298.9419 -183006.5727 -148683.3399 299.2488 -159.4143 -122.1518 557224.7824 -36.4378 -36.2962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 261000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 261000 WRITING COORDINATES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 261000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 261040 -167.709 67.2114 27.1405 157.576 -103.575 71.794 -106.724 -63.0229 -47.4902 GPRESSURE: 261040 -116.29 105.527 -8.02979 99.3126 -76.283 78.1294 -85.0666 -33.7514 -19.5169 PRESSAVG: 261040 -13.1794 -12.5573 168.093 82.545 36.7784 23.5887 1.85095 -75.5156 132.004 GPRESSAVG: 261040 -8.61488 -18.0475 165.365 88.0174 29.0632 32.504 0.592795 -80.9682 134.631 TIMING: 261040 CPU: 791.827, 0.00558493/step Wall: 791.827, 0.00558493/step, 0.370715 hours remaining, 208.050781 MB of memory in use. ENERGY: 261040 721.6941 2033.7109 1975.8345 108.6117 -205593.4555 17545.2774 120.4775 0.0000 34349.3739 -148738.4755 299.9816 -183087.8494 -148645.9419 299.4080 -106.2578 -70.6965 557717.9283 51.8676 51.6930 PRESSURE: 261080 -63.7615 -110.141 -65.7084 -47.5828 -124.33 111.864 8.65054 11.2825 112.849 GPRESSURE: 261080 37.3918 -68.9733 5.5695 8.34165 -112.463 152.444 -42.5794 -90.3143 114.17 PRESSAVG: 261080 -71.5891 -28.5013 43.8974 45.0098 -87.7742 156.221 20.4301 36.1187 88.2083 GPRESSAVG: 261080 -74.1932 -25.9958 45.5807 45.7142 -81.7587 152.129 25.0144 43.5575 85.2666 TIMING: 261080 CPU: 791.944, 0.00291588/step Wall: 791.944, 0.00291588/step, 0.193517 hours remaining, 208.050781 MB of memory in use. ENERGY: 261080 781.2129 2050.5021 1971.4579 114.9926 -205819.5122 17710.7225 126.9630 0.0000 34420.0145 -148643.6466 300.5985 -183063.6611 -148551.4619 299.8035 -25.0809 13.0331 557629.8726 -23.7183 -23.5618 PRESSURE: 261120 -115.971 127.174 -7.99095 182.267 75.395 -44.1341 123.189 -92.3829 172.583 GPRESSURE: 261120 -115.45 51.3507 -68.1119 190.25 119.247 -12.3508 140.038 -62.2756 225.352 PRESSAVG: 261120 31.7643 -39.757 -45.2525 25.4329 -13.2596 103.433 77.6465 32.2562 31.0217 GPRESSAVG: 261120 31.0512 -36.8321 -45.2752 24.2994 -13.0472 102.44 84.6242 30.6821 31.7656 TIMING: 261120 CPU: 792.061, 0.00291507/step Wall: 792.061, 0.00291507/step, 0.193431 hours remaining, 208.050781 MB of memory in use. ENERGY: 261120 718.2944 2106.3859 1964.7840 119.6636 -205664.3707 17647.6695 118.5374 0.0000 34385.1611 -148603.8749 300.2942 -182989.0360 -148513.2374 300.9584 44.0025 76.3826 558037.0988 16.5088 16.5899 PRESSURE: 261160 -249.37 -151.979 -87.5356 -157.424 -175.352 -16.5503 19.6297 -63.2339 204.209 GPRESSURE: 261160 -246.828 -102.606 -134.475 -39.2788 -75.0112 -1.2561 19.1669 -95.2428 206.107 PRESSAVG: 261160 -169.923 -20.061 -15.7118 10.1231 -5.09637 82.138 101.159 29.9283 28.0274 GPRESSAVG: 261160 -167.858 -24.5332 -14.4107 12.7858 -8.06032 90.5002 90.6867 21.5303 28.0102 TIMING: 261160 CPU: 792.179, 0.00295408/step Wall: 792.179, 0.00295408/step, 0.195987 hours remaining, 208.050781 MB of memory in use. ENERGY: 261160 768.2624 2126.0220 1947.9963 110.0815 -205890.3689 17620.9903 103.4891 0.0000 34542.5970 -148670.9302 301.6691 -183213.5272 -148573.5661 301.1403 -73.5044 -38.5776 557458.4681 -48.9972 -49.3025 PRESSURE: 261200 -81.5257 60.562 14.3346 -45.1689 -360.829 -19.32 45.0979 33.902 -1.89601 GPRESSURE: 261200 -68.6241 13.0095 -74.0066 23.8881 -335.982 3.91215 74.877 -35.4316 48.6212 PRESSAVG: 261200 -46.872 56.0583 -74.5011 -7.01347 -105.825 -122.654 -13.6258 -130.773 149.25 GPRESSAVG: 261200 -40.6147 72.2722 -66.9286 -10.2881 -105.692 -124.781 -14.5852 -126.429 144.619 TIMING: 261200 CPU: 792.295, 0.00291808/step Wall: 792.295, 0.00291809/step, 0.193566 hours remaining, 208.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 261200 678.9256 2077.2066 1972.6256 117.1673 -205142.8084 17151.8025 111.6926 0.0000 34372.6080 -148660.7801 300.1845 -183033.3881 -148569.3930 300.6309 -148.0834 -118.6615 557993.4331 -1.1490 -0.5627 PRESSURE: 261240 -153.812 48.5766 -142.211 -104.156 -34.8933 -40.4735 -129.318 102.834 -37.6949 GPRESSURE: 261240 -175.608 28.5867 -176.346 -73.4236 30.7702 24.7622 -101.795 16.0307 10.929 PRESSAVG: 261240 -125.16 104.401 -74.1428 -26.1859 43.6512 -83.9971 -46.1848 19.3189 71.7793 GPRESSAVG: 261240 -127.559 86.3932 -84.3154 -19.2167 43.2781 -78.8895 -45.1364 16.4901 73.0702 TIMING: 261240 CPU: 792.412, 0.00291249/step Wall: 792.412, 0.00291249/step, 0.193162 hours remaining, 208.050781 MB of memory in use. ENERGY: 261240 715.4292 2096.1689 1954.4003 111.4393 -205850.0481 17686.1602 119.2777 0.0000 34551.0296 -148616.1430 301.7427 -183167.1726 -148522.5083 300.9117 -75.4668 -44.6364 557365.3152 -3.2432 -3.7369 PRESSURE: 261280 -162.862 96.8671 -86.1572 -24.913 -88.3981 -35.3135 -27.9626 78.343 -48.5369 GPRESSURE: 261280 -109.145 189.931 -70.9162 -90.4486 -90.8506 60.8791 10.4734 98.7775 -18.2401 PRESSAVG: 261280 11.5185 124.592 -59.6072 -19.6122 25.5928 -127.718 -29.3321 20.7279 22.8524 GPRESSAVG: 261280 10.3593 117.359 -51.4503 -18.9 25.312 -129.309 -37.3758 16.207 25.6949 TIMING: 261280 CPU: 792.529, 0.00293406/step Wall: 792.529, 0.00293406/step, 0.194561 hours remaining, 208.050781 MB of memory in use. ENERGY: 261280 717.0740 2047.2766 1941.1742 124.7556 -205741.4411 17486.3786 112.8608 0.0000 34656.8270 -148655.0943 302.6667 -183311.9214 -148563.2597 301.3609 -99.9323 -72.7452 557241.1331 19.9879 20.4554 PRESSURE: 261320 61.7058 21.828 -171.785 2.41432 123.204 -25.2691 -89.7839 65.8732 -183.642 GPRESSURE: 261320 89.7888 -19.8337 -197.985 18.8221 153.057 -7.5825 -71.8512 54.6761 -155.232 PRESSAVG: 261320 70.733 6.80414 -73.4931 -67.0769 -2.94452 -39.002 11.1582 62.3697 -14.7326 GPRESSAVG: 261320 71.3335 18.8162 -84.36 -74.1454 -6.79763 -41.7593 20.668 60.2614 -11.5573 TIMING: 261320 CPU: 792.646, 0.00292511/step Wall: 792.646, 0.00292512/step, 0.193935 hours remaining, 208.050781 MB of memory in use. ENERGY: 261320 743.6904 2078.0299 1953.0131 107.1392 -206017.7949 17915.4907 112.0825 0.0000 34373.0077 -148735.3414 300.1880 -183108.3491 -148644.4394 301.6898 0.4226 29.2045 557230.6654 17.6853 17.6595 PRESSURE: 261360 351.937 -124.685 59.2274 -97.8957 203.567 84.6434 32.745 32.646 56.7182 GPRESSURE: 261360 361.178 -77.2899 137.518 -100.819 275.857 84.0102 9.07824 68.2106 67.6637 PRESSAVG: 261360 135.084 -96.7145 4.49839 -82.2674 112.771 -23.571 22.3865 -4.05142 -157.833 GPRESSAVG: 261360 133.77 -99.3293 18.895 -86.2947 115.834 -25.1086 9.12969 9.21561 -160.321 TIMING: 261360 CPU: 792.765, 0.00296086/step Wall: 792.765, 0.00296086/step, 0.196272 hours remaining, 208.050781 MB of memory in use. ENERGY: 261360 711.7250 2038.8218 1968.6989 114.6738 -206398.4886 18118.4657 118.2292 0.0000 34508.1797 -148819.6946 301.3685 -183327.8743 -148718.9808 300.1918 204.0740 234.8997 556349.5051 30.0069 29.7608 PRESSURE: 261400 -172.739 -162.373 -31.3162 -69.3164 103.005 48.216 -23.2074 -108.81 -180.4 GPRESSURE: 261400 -189.838 -10.5159 -23.7852 -62.502 176.259 -30.6293 20.3486 -105.66 -133.033 PRESSAVG: 261400 65.6949 -204.36 -19.1333 -140.939 66.8947 -51.9399 -39.1868 -154.516 -104.834 GPRESSAVG: 261400 68.1678 -193.96 -27.2315 -137.843 68.6526 -60.7668 -27.9839 -148.786 -108.064 TIMING: 261400 CPU: 792.88, 0.00288507/step Wall: 792.88, 0.00288507/step, 0.191216 hours remaining, 208.050781 MB of memory in use. ENERGY: 261400 756.2098 2037.4884 1988.3288 119.8561 -206144.2356 17821.0305 114.9380 0.0000 34426.7812 -148879.6029 300.6576 -183306.3841 -148776.4204 299.3365 -83.3779 -48.8707 557143.8236 9.2520 9.5855 PRESSURE: 261440 402.034 -372.288 -59.1509 -222.852 135.883 14.2848 11.1598 -135.89 263.961 GPRESSURE: 261440 403.856 -305.746 -39.4041 -207.748 208.785 -1.31536 -70.2449 -100.147 278.319 PRESSAVG: 261440 -7.81867 -183.74 -63.5487 -73.1082 213.657 144.819 -31.0628 -5.68764 -129.57 GPRESSAVG: 261440 -15.2091 -186.781 -61.4153 -76.3891 210.43 143.499 -35.4679 -3.45831 -118.879 TIMING: 261440 CPU: 792.997, 0.00291826/step Wall: 792.997, 0.00291826/step, 0.193384 hours remaining, 208.050781 MB of memory in use. ENERGY: 261440 745.8611 2023.7886 1986.8544 110.0771 -206391.1044 18169.4677 121.6662 0.0000 34325.9905 -148907.3989 299.7774 -183233.3894 -148815.2728 300.3471 267.2926 296.9867 556290.9257 25.4225 25.4473 PRESSURE: 261480 -66.7534 -112.293 67.301 32.3575 142.541 92.7531 200.213 -17.5581 232.72 GPRESSURE: 261480 -21.6032 -127.81 75.5249 16.0437 161.191 86.8274 267.877 -56.579 257.451 PRESSAVG: 261480 74.7816 -245.083 -39.913 -88.6802 -66.2758 63.412 73.4575 -60.7803 164.634 GPRESSAVG: 261480 80.0212 -249.486 -40.0886 -83.4648 -67.0007 64.9096 74.7098 -64.7843 159.27 TIMING: 261480 CPU: 793.113, 0.0029138/step Wall: 793.113, 0.0029138/step, 0.193055 hours remaining, 208.050781 MB of memory in use. ENERGY: 261480 714.5405 2043.7160 1933.8473 121.3991 -206530.5058 18043.7679 117.3960 0.0000 34607.7108 -148948.1283 302.2377 -183555.8391 -148849.7526 300.0418 102.8359 132.3465 556080.1801 57.7134 57.4301 PRESSURE: 261520 -209.327 -119.078 -208.376 -25.4078 173.956 5.25168 -43.6324 -59.9146 308.386 GPRESSURE: 261520 -126.883 -149.102 -183.086 13.7266 192.606 31.6207 -48.6112 -139.117 286.563 PRESSAVG: 261520 -159.225 -101.305 -116.064 26.5968 28.5413 49.4495 37.8909 -51.3217 61.7685 GPRESSAVG: 261520 -157.81 -104.313 -119.491 24.7789 35.6029 65.6884 36.6951 -58.4306 53.4079 TIMING: 261520 CPU: 793.231, 0.00294485/step Wall: 793.231, 0.00294485/step, 0.19508 hours remaining, 208.050781 MB of memory in use. ENERGY: 261520 731.9654 2049.2683 1996.5881 123.5406 -206122.9043 17829.2037 117.9418 0.0000 34340.1806 -148934.2157 299.9013 -183274.3964 -148846.7909 299.1212 91.0050 117.4285 555875.2723 -22.9718 -22.9331 PRESSURE: 261560 -220.607 0.964607 -267.855 -3.40433 -106.018 27.2373 -152.302 5.3769 147.915 GPRESSURE: 261560 -213.395 -70.9618 -202.52 -30.7146 -114.659 -90.1051 -215.702 72.7594 239.69 PRESSAVG: 261560 -78.5851 -104.596 -116.99 -72.1781 13.1982 49.6616 15.9413 15.712 -28.3613 GPRESSAVG: 261560 -83.5602 -102.247 -109.993 -70.8193 11.793 39.3413 12.6139 17.7672 -23.5182 TIMING: 261560 CPU: 793.348, 0.00290919/step Wall: 793.348, 0.00290919/step, 0.192685 hours remaining, 208.050781 MB of memory in use. ENERGY: 261560 713.3688 2124.3382 1970.2073 109.4859 -206104.9281 17755.0152 121.6680 0.0000 34336.4516 -148974.3932 299.8688 -183310.8448 -148882.0255 299.8082 -59.5697 -29.4547 555733.1411 -31.2494 -31.7618 PRESSURE: 261600 -245.81 -209.252 -65.1773 -274.937 156.774 -100.926 22.2145 -35.9427 -90.7311 GPRESSURE: 261600 -173.163 -193.669 -86.4872 -296.281 208.569 -110.647 4.64389 72.8023 -113.435 PRESSAVG: 261600 -108.512 -136.903 -108.676 -176.872 101.142 52.6429 -4.40467 78.2776 -25.313 GPRESSAVG: 261600 -110.637 -137.844 -115.3 -174.43 101.843 49.3813 4.83276 80.7114 -22.6223 TIMING: 261600 CPU: 793.463, 0.00288767/step Wall: 793.463, 0.00288767/step, 0.191228 hours remaining, 208.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 261600 697.4445 2067.6995 1973.9861 109.4425 -205854.5894 17592.8174 118.5052 0.0000 34313.4410 -148981.2531 299.6678 -183294.6941 -148875.5491 299.7736 -59.9223 -26.0097 556834.5863 -10.8945 -10.4719 PRESSURE: 261640 -135.473 65.7927 -238.66 26.8804 112.782 -15.1328 -191.494 -24.5932 48.033 GPRESSURE: 261640 -120.703 16.8864 -259.524 88.3763 128.551 -56.713 -172.557 4.17965 108.519 PRESSAVG: 261640 -87.987 -116.137 -134.78 -169.084 133.272 -73.9038 -66.7124 -28.8164 -24.603 GPRESSAVG: 261640 -82.756 -120.223 -140.275 -165.096 125.338 -69.9225 -67.0523 -28.3749 -22.5122 TIMING: 261640 CPU: 793.578, 0.00288465/step Wall: 793.578, 0.00288466/step, 0.190996 hours remaining, 208.050781 MB of memory in use. ENERGY: 261640 710.3450 2064.5117 1958.5265 98.8646 -205967.8973 17700.1207 117.4334 0.0000 34345.3881 -148972.7073 299.9468 -183318.0955 -148875.4615 300.5065 8.4473 38.7889 557417.1793 6.8940 6.6899 PRESSURE: 261680 -74.8378 -264.259 -55.4175 -319.325 -210.201 -28.7121 -103.063 -97.0406 -179.301 GPRESSURE: 261680 -37.2848 -255.733 -27.6947 -238.582 -170.507 -3.83683 -63.2986 -77.7283 -165.06 PRESSAVG: 261680 -45.6796 -104.85 -165.661 -147.818 88.1659 -31.2726 -164.28 -72.0498 -15.8512 GPRESSAVG: 261680 -48.048 -99.2545 -162.356 -161.489 91.4163 -33.3092 -156.645 -79.9177 -16.0437 TIMING: 261680 CPU: 793.694, 0.0028955/step Wall: 793.694, 0.0028955/step, 0.191682 hours remaining, 208.050781 MB of memory in use. ENERGY: 261680 720.8376 2155.8638 1973.7032 104.0364 -205901.6094 17501.4172 118.6821 0.0000 34331.4635 -148995.6056 299.8252 -183327.0690 -148899.9912 299.8771 -154.7800 -124.2840 557301.9443 8.8783 9.1082 PRESSURE: 261720 26.6605 40.6906 43.2876 -21.2572 -62.8817 55.2103 -94.2941 -44.2824 -254.775 GPRESSURE: 261720 135.12 26.3757 -32.431 -21.6217 -60.6713 86.9329 -10.3054 6.46954 -265.933 PRESSAVG: 261720 -14.0287 -115.985 50.6626 -181.119 -4.34902 -1.53128 -36.3459 -78.7914 -68.1261 GPRESSAVG: 261720 -14.1428 -122.047 50.9766 -171.389 -6.64514 6.34196 -39.9774 -81.3023 -65.9906 TIMING: 261720 CPU: 793.812, 0.00293623/step Wall: 793.812, 0.00293623/step, 0.194346 hours remaining, 208.050781 MB of memory in use. ENERGY: 261720 723.2691 2091.7244 1980.2146 110.0400 -206036.9677 17565.5570 118.5131 0.0000 34577.5453 -148870.1041 301.9743 -183447.6494 -148770.1238 299.6884 -96.9988 -63.8281 557339.6568 -28.8346 -28.9262 PRESSURE: 261760 184.945 77.9224 -37.5917 30.5286 76.5685 78.2201 -162.869 -46.0711 407.406 GPRESSURE: 261760 225.431 2.17401 -109.479 -24.3672 103.599 54.9627 -139.259 -58.1615 446.468 PRESSAVG: 261760 95.7118 -2.21593 37.296 -60.9011 -53.1373 108.485 -99.7254 -8.58662 -20.7919 GPRESSAVG: 261760 100.15 4.06145 36.1023 -61.8785 -53.7882 110.738 -109.349 -3.85496 -24.7543 TIMING: 261760 CPU: 793.928, 0.00289908/step Wall: 793.928, 0.00289908/step, 0.191854 hours remaining, 208.050781 MB of memory in use. ENERGY: 261760 710.7005 2062.0998 1970.2145 104.4680 -206106.0479 18093.8294 119.0859 0.0000 34262.1961 -148783.4538 299.2203 -183045.6499 -148694.1701 300.8256 222.9730 258.4995 556682.6837 7.2609 7.2026 PRESSURE: 261800 92.8387 176.41 203.816 217.175 74.3978 77.1092 52.1407 -8.96321 114.23 GPRESSURE: 261800 117.261 108.284 250.143 264.207 127.383 22.0146 112.801 111.318 136.874 PRESSAVG: 261800 -107.383 45.8238 102.105 39.6928 -93.8266 136.078 -25.2433 40.2447 144.198 GPRESSAVG: 261800 -107.359 51.0457 110.789 42.093 -94.2283 129.934 -18.7726 47.1481 142.394 TIMING: 261800 CPU: 794.044, 0.0029106/step Wall: 794.044, 0.0029106/step, 0.192585 hours remaining, 208.050781 MB of memory in use. ENERGY: 261800 769.7784 2052.5178 1958.6726 110.2487 -206342.4886 18173.6738 117.8508 0.0000 34411.7833 -148747.9632 300.5267 -183159.7465 -148654.2050 300.2025 93.8223 127.1725 556981.5068 -19.0041 -19.7311 PRESSURE: 261840 88.3192 -109.841 234.07 -23.1673 57.5826 -18.1568 89.3354 -43.9045 -5.64084 GPRESSURE: 261840 130.107 -208.587 218.389 52.5387 30.7026 33.554 70.3874 -85.9549 79.8271 PRESSAVG: 261840 -48.2139 -80.3474 140.444 -12.685 -20.6507 -27.909 -24.6203 -86.0983 59.4052 GPRESSAVG: 261840 -48.3195 -98.2678 127.364 -7.48178 -20.1517 -33.911 -17.6538 -90.5764 59.5596 TIMING: 261840 CPU: 794.16, 0.0028971/step Wall: 794.16, 0.0028971/step, 0.191659 hours remaining, 208.050781 MB of memory in use. ENERGY: 261840 698.1655 2031.1104 1978.9784 103.6149 -206321.2013 18067.2902 117.4434 0.0000 34518.5735 -148806.0249 301.4593 -183324.5984 -148710.8408 300.7586 46.7537 80.2123 557244.6954 -3.1531 -2.9705 PRESSURE: 261880 40.4131 148.665 36.9177 199.934 9.89008 276.7 -4.77023 230.669 -68.8281 GPRESSURE: 261880 19.9425 99.1281 3.32423 266.496 45.5766 300.025 49.6591 126.122 0.674165 PRESSAVG: 261880 -49.4638 38.472 157.666 117.145 19.3165 32.0961 73.877 -4.4432 76.5207 GPRESSAVG: 261880 -55.7361 47.91 159.13 109.687 24.0857 28.658 75.9595 -5.6468 77.3081 TIMING: 261880 CPU: 794.276, 0.00290921/step Wall: 794.276, 0.00290921/step, 0.192428 hours remaining, 208.050781 MB of memory in use. ENERGY: 261880 735.0044 2083.2388 1971.1921 117.0475 -205889.0511 17861.0455 110.5424 0.0000 34102.8336 -148908.1468 297.8285 -183010.9804 -148810.3559 300.1219 -6.1750 22.0644 556442.3504 15.4578 15.2192 PRESSURE: 261920 -54.4132 -227.707 -16.9523 -199.295 -214.678 6.08543 -106.797 29.7836 -31.0655 GPRESSURE: 261920 -33.8318 -259.652 -21.9994 -139.107 -169.123 -72.4074 -108.864 -17.6569 9.26959 PRESSAVG: 261920 -29.5021 -118.611 50.3076 -76.5598 67.0629 88.6931 -9.2399 73.5034 83.9957 GPRESSAVG: 261920 -21.5204 -116.024 36.5262 -74.1438 57.4158 98.8626 -8.71286 70.0321 85.3611 TIMING: 261920 CPU: 794.393, 0.0029244/step Wall: 794.393, 0.0029244/step, 0.193401 hours remaining, 208.050781 MB of memory in use. ENERGY: 261920 714.3365 2078.2901 1973.4758 112.1935 -205781.2268 17535.3679 108.5624 0.0000 34308.8624 -148950.1382 299.6278 -183259.0007 -148850.2538 299.8937 -100.0522 -64.5619 556741.5711 40.5189 40.4188 PRESSURE: 261960 -236.275 138.891 195.15 152.077 -105.972 -147.015 74.548 -73.6544 -58.5037 GPRESSURE: 261960 -211.482 123.465 101.421 123.691 -52.2943 -140.833 82.4987 -151.501 -39.944 PRESSAVG: 261960 -68.5204 -86.3896 141.888 -79.4082 -65.7608 -111.797 32.7356 -50.0743 -16.6579 GPRESSAVG: 261960 -67.6903 -82.9419 151.019 -82.6183 -64.8591 -105.644 31.1806 -58.5011 -17.6161 TIMING: 261960 CPU: 794.51, 0.00291258/step Wall: 794.51, 0.00291258/step, 0.192586 hours remaining, 208.050781 MB of memory in use. ENERGY: 261960 723.6486 2051.5486 1972.3310 120.1261 -205894.3486 17665.1782 112.4837 0.0000 34255.7430 -148993.2894 299.1639 -183249.0324 -148897.2652 299.5424 -133.5834 -101.2401 557125.2984 -50.3130 -50.0551 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 262000 WRITING COORDINATES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART COORDINATES PRESSURE: 262000 26.1242 6.7889 196.478 20.8734 -81.3478 -227.044 11.3324 -97.5453 -89.2967 GPRESSURE: 262000 98.7002 63.4462 156.467 16.8454 -145.006 -198.249 5.43444 0.393476 5.80714 PRESSAVG: 262000 42.6742 97.0665 106.254 116.267 -79.9215 -176.131 -48.6565 -66.0913 135.154 GPRESSAVG: 262000 42.4791 93.1785 119.547 119.935 -77.19 -178.098 -64.8485 -44.0393 132.664 TIMING: 262000 CPU: 794.637, 0.00318725/step Wall: 794.637, 0.00318725/step, 0.210712 hours remaining, 208.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 262000 734.3955 2072.4190 1975.4642 109.3767 -205981.0019 17759.4363 110.3550 0.0000 34200.5732 -149018.9818 298.6821 -183219.5551 -148915.2981 299.2348 -48.1734 -13.4996 556875.0458 32.6357 32.6511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 262000 WRITING VELOCITIES TO RESTART FILE AT STEP 262000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 262040 -163.86 46.5773 143.475 69.3465 99.9264 -37.2823 64.5077 113.117 -156.593 GPRESSURE: 262040 -167.16 -9.62318 174.31 115.938 105.285 -48.6548 5.38119 138.503 -67.6156 PRESSAVG: 262040 -13.3718 32.1567 68.102 43.2352 -92.0906 -103.52 -59.0642 25.6888 36.2645 GPRESSAVG: 262040 -24.7856 20.5989 61.8856 51.8819 -88.9431 -102.366 -50.9275 12.282 44.5749 TIMING: 262040 CPU: 794.76, 0.00307558/step Wall: 794.76, 0.00307558/step, 0.203296 hours remaining, 208.050781 MB of memory in use. ENERGY: 262040 740.4303 2049.1872 1974.6093 112.3012 -206044.6023 17799.8749 110.7455 0.0000 34273.3177 -148984.1363 299.3174 -183257.4540 -148886.1593 299.4410 -73.5088 -43.1634 557204.9766 -23.0660 -23.0513 PRESSURE: 262080 16.8458 40.0037 111.339 42.6828 186.922 -184.064 103.48 -109.852 -130.56 GPRESSURE: 262080 22.1365 68.4216 184.92 55.3508 222.822 -155.954 75.4437 -45.8567 -71.213 PRESSAVG: 262080 -91.9329 82.5174 23.1831 96.5785 112.343 -166.606 -22.8691 -48.3093 96.8882 GPRESSAVG: 262080 -81.2488 92.3846 27.8968 80.4674 107.277 -169.902 -19.0769 -47.2949 91.8692 TIMING: 262080 CPU: 794.877, 0.00290965/step Wall: 794.877, 0.00290965/step, 0.192295 hours remaining, 208.050781 MB of memory in use. ENERGY: 262080 732.6507 2026.4741 1965.8526 96.7539 -206005.7107 17939.4425 118.8029 0.0000 34197.3482 -148928.3859 298.6539 -183125.7341 -148834.1109 299.8975 24.4025 57.9152 556645.9538 39.0995 39.2990 PRESSURE: 262120 -83.6613 52.0326 -115.472 80.9128 -303.512 -56.5829 -129.284 -14.6568 -97.616 GPRESSURE: 262120 -57.1925 63.9637 -57.0921 91.5634 -180.408 -62.6546 -42.8526 -94.8387 -146.815 PRESSAVG: 262120 20.8318 107.714 59.2213 114.727 -30.423 -200.469 66.0995 -124.085 34.0344 GPRESSAVG: 262120 21.816 102.408 63.0963 127.804 -26.9564 -197.625 66.2786 -119.972 29.6241 TIMING: 262120 CPU: 794.992, 0.00288869/step Wall: 794.992, 0.00288869/step, 0.190879 hours remaining, 208.050781 MB of memory in use. ENERGY: 262120 704.9251 2083.7440 1962.6421 100.2916 -205740.5901 17573.1526 121.3735 0.0000 34239.3672 -148955.0941 299.0209 -183194.4613 -148858.3607 299.8363 -161.5964 -128.1388 557535.8842 8.1477 8.1612 PRESSURE: 262160 183.639 -49.3026 228.184 14.3786 107.268 138.386 157.894 196.259 95.2288 GPRESSURE: 262160 257.532 -87.3558 160.842 43.5286 140.929 47.5719 115.489 194.198 83.7403 PRESSAVG: 262160 26.8434 -22.445 31.8897 28.3366 -76.5284 11.2585 -16.5571 41.7514 -27.0057 GPRESSAVG: 262160 25.451 -19.6953 16.9013 18.963 -72.6165 4.82777 -27.1507 44.891 -29.6971 TIMING: 262160 CPU: 795.109, 0.00291274/step Wall: 795.109, 0.00291274/step, 0.192435 hours remaining, 208.050781 MB of memory in use. ENERGY: 262160 712.5141 2052.9089 1925.4226 106.6355 -206019.7949 17741.0175 110.5719 0.0000 34469.2056 -148901.5187 301.0281 -183370.7244 -148803.6328 299.1268 128.7117 160.7339 556381.8558 -25.5635 -25.6208 PRESSURE: 262200 -29.5597 28.1918 -19.23 86.6295 95.7316 -33.8603 -124.917 14.413 338.004 GPRESSURE: 262200 -42.367 44.8328 53.9545 11.5087 146.127 -38.1754 -175.229 45.5338 402.961 PRESSAVG: 262200 -11.5221 -48.5975 86.1327 18.4296 -13.1027 -18.312 -2.97471 32.2035 148.434 GPRESSAVG: 262200 -15.3807 -40.3088 90.7274 21.2577 -7.38809 -11.3978 9.62841 28.3679 146.464 TIMING: 262200 CPU: 795.224, 0.00287959/step Wall: 795.224, 0.00287959/step, 0.190213 hours remaining, 208.050781 MB of memory in use. ENERGY: 262200 722.6359 2014.2520 1957.5197 128.0472 -206085.7855 17926.9906 112.5414 0.0000 34393.5424 -148830.2563 300.3674 -183223.7987 -148737.2289 299.4471 134.7252 168.9068 556930.2385 41.2696 41.2316 PRESSURE: 262240 103.475 33.1271 33.8722 6.94045 216.839 37.5671 -85.7699 50.186 211.632 GPRESSURE: 262240 135.941 113.947 23.4163 -75.4466 242.821 37.9812 -100.6 -31.4472 241.935 PRESSAVG: 262240 -47.8531 -47.5868 115.365 -26.9539 44.042 -1.53625 -2.25096 33.4692 87.0816 GPRESSAVG: 262240 -53.6718 -54.0863 119.905 -34.1825 39.9678 -0.128618 -17.1632 23.1305 95.4418 TIMING: 262240 CPU: 795.34, 0.00289915/step Wall: 795.34, 0.00289914/step, 0.191472 hours remaining, 208.050781 MB of memory in use. ENERGY: 262240 726.1353 2081.2957 1940.6529 113.7902 -206104.8515 18029.1836 115.8645 0.0000 34227.0087 -148870.9205 298.9130 -183097.9292 -148773.8557 299.1984 177.3155 206.8990 557682.2269 27.7569 27.2459 PRESSURE: 262280 281.334 169.019 178.776 63.5502 -83.4947 9.58774 66.3805 -105.766 6.53466 GPRESSURE: 262280 346.042 164.608 186.527 71.1318 -59.1777 11.5248 7.66552 -18.4659 19.0469 PRESSAVG: 262280 2.7233 86.4601 58.0994 16.0732 109.427 27.5454 -64.9295 -10.4475 -24.5381 GPRESSAVG: 262280 9.49039 89.0743 53.622 36.8289 102.533 17.3315 -59.4533 2.67434 -24.3999 TIMING: 262280 CPU: 795.456, 0.00289748/step Wall: 795.456, 0.00289748/step, 0.19133 hours remaining, 208.050781 MB of memory in use. ENERGY: 262280 716.1328 2067.0223 1954.8675 118.6890 -206097.4033 17932.0960 120.7390 0.0000 34335.5783 -148852.2785 299.8611 -183187.8567 -148748.0795 298.9909 68.1245 101.9704 558062.5161 29.2040 29.2078 PRESSURE: 262320 405.315 75.4049 -98.07 -38.257 199.434 10.2753 -58.6022 -157.268 132.998 GPRESSURE: 262320 460.549 68.7441 -99.9374 -28.371 265.833 1.03454 -44.6608 -196.483 106.138 PRESSAVG: 262320 174.369 81.755 62.1288 -22.7609 -3.21202 146.324 22.8673 -4.94854 -189.286 GPRESSAVG: 262320 176.423 78.232 64.9598 -40.026 3.25768 155.509 19.9513 -10.3174 -196.729 TIMING: 262320 CPU: 795.57, 0.00285248/step Wall: 795.57, 0.00285248/step, 0.188327 hours remaining, 208.050781 MB of memory in use. ENERGY: 262320 690.3552 2050.0581 1981.8908 114.1535 -206137.1819 18062.1966 108.7964 0.0000 34313.7043 -148816.0271 299.6701 -183129.7314 -148716.0028 299.8401 245.9159 277.5065 558108.6177 -6.0429 -5.6829 PRESSURE: 262360 -127.097 44.5884 -84.5632 -32.292 75.6137 38.0054 89.489 -51.4055 83.6118 GPRESSURE: 262360 -133.09 101.848 -21.0195 -36.8862 117.262 115.939 61.273 -20.3506 131.083 PRESSAVG: 262360 71.7574 93.7333 -123.944 -6.16294 68.8094 91.6115 -21.9374 -32.8521 -24.7287 GPRESSAVG: 262360 66.8456 93.231 -130.867 0.655044 71.1118 90.9746 -18.0769 -33.6093 -22.1602 TIMING: 262360 CPU: 795.686, 0.0028996/step Wall: 795.686, 0.0028996/step, 0.191406 hours remaining, 208.050781 MB of memory in use. ENERGY: 262360 749.7697 2062.8273 1969.7051 112.9238 -206062.7709 17961.6930 109.7454 0.0000 34268.4889 -148827.6177 299.2752 -183096.1067 -148729.8247 299.5536 10.7096 38.4183 558993.7468 38.6127 38.5991 PRESSURE: 262400 112.211 135.666 -100.226 120.048 75.8145 -35.2728 101.821 37.4285 66.3353 GPRESSURE: 262400 97.0629 134.671 -130.063 109.51 148.029 51.97 145.937 55.002 104.457 PRESSAVG: 262400 59.2738 46.3909 -138.934 -0.337332 -189.271 52.2974 70.441 31.5841 74.6704 GPRESSAVG: 262400 56.989 45.6551 -129.975 -2.08635 -191.399 39.9782 72.3564 39.8593 79.2783 TIMING: 262400 CPU: 795.803, 0.00292555/step Wall: 795.803, 0.00292555/step, 0.193086 hours remaining, 208.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 262400 713.0148 2051.7489 1964.7638 105.7855 -206044.3393 17828.6755 115.7796 0.0000 34427.7188 -148836.8524 300.6658 -183264.5712 -148739.2915 298.4727 84.7868 116.5163 559260.1263 -18.4423 -18.3772 PRESSURE: 262440 12.1854 -124.217 -9.14928 -91.1377 -184.878 -91.6349 162.532 117.628 66.5204 GPRESSURE: 262440 53.7739 -180.007 -25.5172 -14.4154 -162.242 -227.706 134.04 194.256 103.925 PRESSAVG: 262440 -23.7865 -15.4721 -27.6708 -3.66756 -65.8262 -138.177 152.149 9.77866 -4.63565 GPRESSAVG: 262440 -22.5852 -16.2376 -35.9825 -9.43166 -67.3867 -132.69 160.777 5.48498 -2.7929 TIMING: 262440 CPU: 795.92, 0.00291946/step Wall: 795.92, 0.00291946/step, 0.192652 hours remaining, 208.050781 MB of memory in use. ENERGY: 262440 743.8158 2071.5009 1975.2141 121.7154 -205899.7627 17689.5296 112.7594 0.0000 34306.5796 -148878.6480 299.6079 -183185.2276 -148787.2539 298.0803 -35.3908 -1.5146 558556.8557 -31.4161 -30.9216 PRESSURE: 262480 10.2048 -97.9581 91.8706 -51.19 -189.786 0.129067 96.0688 108.904 -93.4471 GPRESSURE: 262480 33.6536 -101.424 75.6168 -63.8477 -161.376 22.3585 -4.44339 148.13 -44.7935 PRESSAVG: 262480 113.848 -157.709 -60.9236 -107.43 -279.986 41.306 34.5115 226.326 66.1715 GPRESSAVG: 262480 118.169 -155.111 -50.2473 -101.374 -282.397 45.1411 28.2768 229.593 65.245 TIMING: 262480 CPU: 796.036, 0.00291878/step Wall: 796.036, 0.00291878/step, 0.192574 hours remaining, 208.050781 MB of memory in use. ENERGY: 262480 731.7279 2055.1856 1954.2450 108.5283 -205813.4537 17670.0978 110.0857 0.0000 34320.4130 -148863.1702 299.7287 -183183.5832 -148766.7254 299.5446 -91.0093 -57.5053 558132.8457 -33.3222 -32.9944 PRESSURE: 262520 11.4291 -66.4605 148.525 -58.3824 58.5747 138.282 134.769 41.2765 -95.0835 GPRESSURE: 262520 94.1444 14.9055 63.4281 -48.2918 42.9219 135.522 91.4493 9.22521 -61.4344 PRESSAVG: 262520 114.042 68.5396 34.4263 85.8854 -0.0442442 97.5608 34.6228 88.5078 15.0739 GPRESSAVG: 262520 110.172 64.2613 29.2907 89.1126 7.12916 99.7236 27.6951 75.349 12.3123 TIMING: 262520 CPU: 796.153, 0.00290806/step Wall: 796.153, 0.00290806/step, 0.191835 hours remaining, 208.050781 MB of memory in use. ENERGY: 262520 733.2438 2131.9832 1992.8619 115.1758 -206263.6564 18063.1782 120.0737 0.0000 34307.7660 -148799.3738 299.6183 -183107.1398 -148699.7239 299.5069 -8.3599 25.2106 558503.0655 43.0237 43.2046 PRESSURE: 262560 -10.9184 -140.039 181.357 -117.026 -141.333 1.19039 78.5175 -174.783 -21.8797 GPRESSURE: 262560 52.9541 -160.266 82.6463 -64.7651 -95.9001 -1.83851 131.764 -113.012 -20.3995 PRESSAVG: 262560 -49.2327 -4.25685 189.204 21.3877 -96.1349 67.8681 118.914 -77.418 -19.1537 GPRESSAVG: 262560 -52.6271 -2.09236 187.89 23.6502 -98.759 55.087 117.111 -67.0961 -11.9022 TIMING: 262560 CPU: 796.27, 0.00291818/step Wall: 796.27, 0.00291817/step, 0.19247 hours remaining, 208.050781 MB of memory in use. ENERGY: 262560 751.3661 2000.2525 1948.7998 115.7333 -206480.1109 18221.2824 118.9708 0.0000 34532.5518 -148791.1543 301.5814 -183323.7061 -148684.7967 299.8981 -58.0437 -21.1151 558413.3249 -54.8404 -54.4295 PRESSURE: 262600 -8.2872 88.4188 22.1774 75.3063 28.4043 218.519 -72.5109 187.218 1.51966 GPRESSURE: 262600 38.7319 56.3795 34.9325 133.353 56.8473 197.555 -24.7988 178.139 34.0681 PRESSAVG: 262600 -0.246384 18.1514 109.123 20.6531 43.652 151.631 9.34001 38.03 78.2622 GPRESSAVG: 262600 7.03148 19.131 99.904 9.14974 41.7298 153.245 24.1026 45.2986 72.1431 TIMING: 262600 CPU: 796.385, 0.00288138/step Wall: 796.385, 0.00288139/step, 0.190011 hours remaining, 208.050781 MB of memory in use. ENERGY: 262600 719.8043 2053.7086 1958.2963 111.8635 -205954.6115 17951.2488 113.0995 0.0000 34376.0569 -148670.5336 300.2147 -183046.5905 -148578.3101 300.7363 7.2122 43.2158 558660.3338 40.5559 40.3014 PRESSURE: 262640 -348.242 -23.8848 -85.1809 -23.5209 -266.284 11.5358 -145.181 139.255 -273.015 GPRESSURE: 262640 -310.22 -41.6998 -117.31 -51.0922 -245.119 -12.0029 -67.1904 227.079 -235.141 PRESSAVG: 262640 -39.5057 -136.93 91.0484 -148.069 -110.346 -1.1644 8.64163 57.7176 162.232 GPRESSAVG: 262640 -46.2958 -138.135 94.7611 -143.842 -108.417 22.3376 2.97734 39.4163 167.42 TIMING: 262640 CPU: 796.502, 0.00291981/step Wall: 796.502, 0.00291981/step, 0.192513 hours remaining, 208.050781 MB of memory in use. ENERGY: 262640 733.1737 2055.4565 1967.3078 117.4829 -205563.6600 17529.0849 116.7842 0.0000 34343.6493 -148700.7207 299.9316 -183044.3701 -148598.6917 300.2399 -295.8472 -263.4933 559324.4695 4.1265 4.2357 PRESSURE: 262680 -191.246 26.3379 -32.1731 -11.2463 -408.667 -174.158 -37.0199 39.0158 25.1503 GPRESSURE: 262680 -149.113 5.76493 -64.0778 17.3035 -389.717 -282.967 -58.4632 98.6679 67.0663 PRESSAVG: 262680 -0.906114 21.1036 35.5291 -4.79317 -150.629 -96.7239 -15.5333 71.5258 111.646 GPRESSAVG: 262680 8.15606 21.1493 31.7594 -6.7104 -155.646 -114.16 -18.7688 75.9807 108.343 TIMING: 262680 CPU: 796.618, 0.00290785/step Wall: 796.618, 0.00290785/step, 0.191692 hours remaining, 208.050781 MB of memory in use. ENERGY: 262680 719.5269 2038.2358 1977.7127 116.1700 -205606.9717 17431.2989 111.8569 0.0000 34483.2339 -148728.9366 301.1507 -183212.1704 -148627.3047 299.6060 -191.5876 -157.2544 558435.9748 -13.2964 -13.0490 PRESSURE: 262720 -365.307 41.1605 117.531 -3.6677 -105.072 -103.607 64.9652 67.0086 15.7468 GPRESSURE: 262720 -321.284 -8.56088 94.7362 45.9964 -62.148 -151.734 15.5655 32.3591 44.9567 PRESSAVG: 262720 -145.367 40.6458 16.7265 2.41276 -83.4017 -131.965 -3.92946 76.7585 113.17 GPRESSAVG: 262720 -151.788 46.1468 25.3858 -1.73211 -75.2705 -128.581 -5.3093 78.0455 112.432 TIMING: 262720 CPU: 796.733, 0.00288645/step Wall: 796.733, 0.00288645/step, 0.190249 hours remaining, 208.050781 MB of memory in use. ENERGY: 262720 730.6556 2048.8645 1965.4582 113.0447 -205590.4345 17390.2536 121.1296 0.0000 34523.0388 -148697.9894 301.4983 -183221.0282 -148600.2793 300.6432 -151.5440 -112.8251 558037.4632 -38.5329 -38.2088 PRESSURE: 262760 -40.5964 -117.577 -1.99161 -130.716 -150.335 129.386 -45.9684 185.054 -212.563 GPRESSURE: 262760 -7.46264 -73.6985 68.6292 -92.2903 -68.9373 119.371 -24.3022 191.194 -211.501 PRESSAVG: 262760 39.232 38.7987 4.96709 11.4593 -32.7485 -122.351 -39.9664 -23.3918 83.3595 GPRESSAVG: 262760 39.9401 37.3454 -4.09719 26.5227 -37.8974 -131.523 -33.1859 -24.1524 88.8656 TIMING: 262760 CPU: 796.851, 0.00293504/step Wall: 796.851, 0.00293504/step, 0.193419 hours remaining, 208.050781 MB of memory in use. ENERGY: 262760 719.5993 2056.9386 1984.1858 114.0535 -205766.9192 17657.0625 129.5696 0.0000 34385.5654 -148719.9444 300.2977 -183105.5098 -148624.1180 300.9618 -134.4981 -95.9670 558001.2756 29.9477 30.3028 PRESSURE: 262800 92.0474 47.9325 -117.905 51.6637 -40.6067 31.9215 -162.423 54.2078 440.849 GPRESSURE: 262800 110.767 14.5331 -119.005 114.325 -39.0138 102.678 -121.329 90.974 516.02 PRESSAVG: 262800 -142.408 23.1426 -60.0794 11.5839 4.35497 53.253 -104.749 80.4792 217.996 GPRESSAVG: 262800 -142.156 19.2276 -55.0543 -5.14921 5.28873 53.102 -111.441 89.7429 215.769 TIMING: 262800 CPU: 796.968, 0.00293028/step Wall: 796.968, 0.00293028/step, 0.193073 hours remaining, 208.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 262800 704.8420 2020.6397 1970.4934 113.1010 -206312.7780 18079.9198 112.0970 0.0000 34554.2264 -148757.4588 301.7707 -183311.6851 -148666.9507 301.0096 164.0966 195.9245 556507.2185 26.6474 26.3007 PRESSURE: 262840 -72.1145 78.3707 -71.517 101.344 -6.99385 163.861 -139.548 192.746 116.815 GPRESSURE: 262840 -31.0596 52.165 -66.2223 74.905 36.2228 87.1714 -105.234 173.325 134.442 PRESSAVG: 262840 -30.3956 78.6832 -21.89 96.5189 -59.6091 132.213 -76.3396 158.087 86.491 GPRESSAVG: 262840 -32.5092 78.4683 -20.9905 106.18 -55.9319 136.697 -79.8101 146.887 84.1764 TIMING: 262840 CPU: 797.084, 0.00290798/step Wall: 797.084, 0.00290798/step, 0.191571 hours remaining, 208.050781 MB of memory in use. ENERGY: 262840 727.6432 2058.5967 1967.7711 111.6289 -205876.2624 17796.2989 107.6040 0.0000 34417.5983 -148689.1214 300.5774 -183106.7196 -148594.9903 300.3008 12.5689 46.5351 557996.7364 -1.1712 -1.4216 PRESSURE: 262880 144.333 122.928 138.493 82.9194 83.9507 278.086 100.169 266.303 182.045 GPRESSURE: 262880 223.837 114.761 152.994 66.3732 105.906 146.947 43.8225 317.671 190.353 PRESSAVG: 262880 61.2206 4.02019 19.4729 -1.57574 -28.7257 171.192 -52.571 185.72 61.3228 GPRESSAVG: 262880 63.9854 13.2984 24.2598 -10.7695 -31.1409 174.074 -62.7887 196.173 61.3231 TIMING: 262880 CPU: 797.2, 0.00289415/step Wall: 797.2, 0.00289415/step, 0.190628 hours remaining, 208.050781 MB of memory in use. ENERGY: 262880 722.8458 2108.0862 1976.6201 115.7241 -206158.8983 18016.2122 113.0459 0.0000 34428.2626 -148678.1014 300.6706 -183106.3640 -148582.9704 299.6645 136.7762 173.3653 557585.5342 31.2726 31.3892 PRESSURE: 262920 15.541 -123.556 -63.5195 -149.028 -63.0829 124.801 -65.6255 152.323 -71.9493 GPRESSURE: 262920 96.3561 -38.6335 -32.9354 -153.794 -51.9505 124.208 -41.7471 148.316 -56.5247 PRESSAVG: 262920 78.5133 -83.0289 8.22152 -114.616 -19.234 117.735 6.59409 131.147 82.7763 GPRESSAVG: 262920 79.1467 -88.4068 -7.24873 -107.79 -15.3218 118.356 20.9886 124.376 78.3082 TIMING: 262920 CPU: 797.317, 0.00291242/step Wall: 797.317, 0.00291242/step, 0.191799 hours remaining, 208.050781 MB of memory in use. ENERGY: 262920 719.2439 2096.0751 1992.4164 116.0154 -205856.0989 17750.4829 116.9048 0.0000 34410.4516 -148654.5089 300.5150 -183064.9606 -148558.4592 301.2191 -39.8304 -4.0397 558992.8958 47.3519 47.3777 PRESSURE: 262960 -149.398 -131.781 237.321 -150.875 -195.454 120.256 206.657 146.133 -152.976 GPRESSURE: 262960 -108.576 -167.272 272.371 -147.049 -205.881 47.9686 197.465 194.642 -92.3076 PRESSAVG: 262960 -67.0804 20.309 180.315 -1.13123 5.72515 105.014 164.534 130.15 -83.8155 GPRESSAVG: 262960 -66.2306 10.7998 201.157 -3.71618 3.61234 100.699 156.852 134.417 -82.8099 TIMING: 262960 CPU: 797.433, 0.00291003/step Wall: 797.433, 0.00291003/step, 0.19161 hours remaining, 208.050781 MB of memory in use. ENERGY: 262960 752.6703 2099.7177 1986.6153 112.8009 -205731.9452 17695.8809 121.0746 0.0000 34258.5651 -148704.6204 299.1886 -182963.1855 -148607.0778 299.9157 -165.9428 -135.5884 559424.4197 -48.3903 -48.4761 PRESSURE: 263000 -238.345 -60.8594 56.9836 -71.1364 -159.926 -62.3354 57.8435 -104.563 -336.372 GPRESSURE: 263000 -220.729 -132.37 43.5782 -93.8207 -114.85 -46.7666 92.907 -24.0083 -291.591 PRESSAVG: 263000 -38.9348 37.4327 113.715 16.5976 -0.413649 65.4307 89.3636 58.0272 8.55249 GPRESSAVG: 263000 -42.8461 41.0118 104.255 19.8626 0.773406 64.8766 98.8148 60.1383 11.1971 TIMING: 263000 CPU: 797.551, 0.00296205/step Wall: 797.551, 0.00296205/step, 0.195001 hours remaining, 208.050781 MB of memory in use. ENERGY: 263000 726.8844 2075.5456 1985.7407 121.9699 -205703.4776 17550.8706 108.5545 0.0000 34358.5494 -148775.3626 300.0618 -183133.9119 -148676.2465 301.0027 -244.8810 -209.0569 558607.6843 -10.2653 -10.2919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 263000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 263000 WRITING COORDINATES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 263000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 263040 18.5636 20.7741 137.629 4.34743 -73.9831 220.779 155.683 98.5424 -26.247 GPRESSURE: 263040 1.68108 4.2001 116.24 -39.765 -42.8225 242.513 117.591 63.4102 42.1548 PRESSAVG: 263040 -171.673 -10.1846 84.0807 -12.7539 85.559 120.19 92.6832 23.6192 107.853 GPRESSAVG: 263040 -170.454 -9.3144 93.9803 -9.58237 81.6671 123.953 89.8777 14.4457 110.787 TIMING: 263040 CPU: 797.75, 0.00495529/step Wall: 797.75, 0.00495528/step, 0.326168 hours remaining, 208.109375 MB of memory in use. ENERGY: 263040 749.4003 2070.8303 2005.1973 116.6600 -206042.5614 17836.5118 111.1327 0.0000 34426.5795 -148726.2495 300.6559 -183152.8291 -148624.9647 299.8432 -27.2222 0.3378 558480.5313 7.2463 7.3335 PRESSURE: 263080 127.205 19.1881 -185.394 -22.0745 -11.7141 150.453 -149.08 -25.188 -18.7139 GPRESSURE: 263080 192.248 62.171 -188.556 -10.2934 42.7769 155.48 -109.984 -41.1477 -37.1749 PRESSAVG: 263080 -36.1718 116.499 0.0445923 90.0618 5.29717 135.921 25.997 -11.5785 8.96409 GPRESSAVG: 263080 -33.7996 121.383 -17.6781 80.3162 9.42223 136.84 25.5477 -5.51685 2.14463 TIMING: 263080 CPU: 797.867, 0.00293881/step Wall: 797.867, 0.00293882/step, 0.193407 hours remaining, 208.109375 MB of memory in use. ENERGY: 263080 756.5804 2085.7672 1994.2042 112.9493 -206078.4932 18002.3737 116.7141 0.0000 34267.2942 -148742.6102 299.2648 -183009.9044 -148650.0088 300.5007 32.2589 65.9501 558701.5484 -7.3035 -7.4109 PRESSURE: 263120 -150.495 97.9155 -155.241 18.0799 64.1523 -196.17 -20.6557 -378.753 -264.937 GPRESSURE: 263120 -119.147 89.859 -76.3472 59.3357 120.599 -213.878 -89.2598 -384.984 -246.127 PRESSAVG: 263120 85.8978 78.2613 -257.424 13.5218 115.92 -14.7767 -161.749 -199.46 -227.693 GPRESSAVG: 263120 84.6603 73.9451 -243.774 24.1321 109.221 -15.1091 -164.34 -205.074 -219.167 TIMING: 263120 CPU: 797.984, 0.00293227/step Wall: 797.984, 0.00293227/step, 0.192943 hours remaining, 208.109375 MB of memory in use. ENERGY: 263120 753.7579 2086.5116 2008.9014 115.0787 -205946.4396 17846.6971 118.8029 0.0000 34216.3123 -148800.3777 298.8196 -183016.6900 -148706.6690 298.9361 -117.0932 -81.5581 558968.4852 -8.6251 -8.4287 PRESSURE: 263160 19.5223 29.0693 -77.7767 -75.4506 161.636 -92.4993 43.3057 -226.855 31.7602 GPRESSURE: 263160 57.921 72.0128 -97.3859 -51.5296 207.919 -62.8916 8.57712 -147.732 54.2118 PRESSAVG: 263160 -2.7283 64.8427 -159.396 -27.4893 230.249 -20.7253 -20.8945 -188.09 -232.117 GPRESSAVG: 263160 -6.77407 73.0335 -164.445 -41.3333 233.4 -14.5394 -23.9397 -189.015 -230.499 TIMING: 263160 CPU: 798.103, 0.00295078/step Wall: 798.103, 0.00295078/step, 0.194129 hours remaining, 208.109375 MB of memory in use. ENERGY: 263160 745.5381 2103.2050 1992.9971 123.8738 -206157.3576 17984.4195 119.5076 0.0000 34219.6392 -148868.1774 298.8486 -183087.8167 -148771.3427 298.7621 70.9728 106.6840 558309.8369 -1.5322 -1.2910 PRESSURE: 263200 -374.788 145.39 -74.0796 72.8415 -251.165 -57.7202 -91.4992 -26.991 -284.206 GPRESSURE: 263200 -376.422 149.332 5.56364 10.2127 -239.51 -12.9546 -80.6838 -106 -193.591 PRESSAVG: 263200 -98.3123 140.988 -79.4086 39.6405 -9.31168 -60.0524 -21.9491 -117.324 -35.8365 GPRESSAVG: 263200 -96.5576 133.876 -70.327 55.6505 -6.02441 -65.3516 -20.5521 -114.411 -40.6169 TIMING: 263200 CPU: 798.219, 0.00291531/step Wall: 798.219, 0.00291531/step, 0.191763 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 263200 738.5786 2102.3711 1987.9795 124.2729 -205596.6873 17300.1950 108.5957 0.0000 34440.2067 -148794.4880 300.7749 -183234.6947 -148702.0958 299.5080 -303.3862 -269.8411 558260.8189 -47.8202 -47.7330 PRESSURE: 263240 -42.2056 76.4694 112.162 85.3229 201.147 -5.25216 20.9389 152.297 117.314 GPRESSURE: 263240 -74.9985 65.6097 117.781 169.861 310.949 -8.92859 34.3629 148.786 160.685 PRESSAVG: 263240 -117.672 73.6576 0.507518 36.913 57.1813 0.479482 -73.096 105.757 51.7959 GPRESSAVG: 263240 -122.97 70.2881 -5.96416 43.591 52.1078 2.01912 -66.4393 105.048 61.8729 TIMING: 263240 CPU: 798.336, 0.00292844/step Wall: 798.336, 0.00292844/step, 0.192594 hours remaining, 208.109375 MB of memory in use. ENERGY: 263240 761.1387 2051.6597 1997.0673 119.8075 -206151.1128 18065.2026 103.8409 0.0000 34287.4329 -148764.9632 299.4407 -183052.3961 -148676.0398 299.6368 92.0854 132.2116 557377.5425 -2.8983 -2.9965 PRESSURE: 263280 74.4521 46.2439 120.484 86.1253 190.033 -58.4681 74.3431 146.003 50.9982 GPRESSURE: 263280 51.4911 76.3853 123.519 109.514 223.706 -52.621 48.2997 136.107 137.058 PRESSAVG: 263280 -104.342 14.7839 50.8626 53.6039 134.645 -95.7751 -20.2886 106.902 41.4608 GPRESSAVG: 263280 -94.3672 18.5525 48.489 50.532 132.583 -93.3287 -27.5632 106.935 33.8288 TIMING: 263280 CPU: 798.453, 0.00292945/step Wall: 798.453, 0.00292945/step, 0.192628 hours remaining, 208.109375 MB of memory in use. ENERGY: 263280 726.4418 2088.5412 1976.4320 125.5084 -206069.9487 17761.1414 117.8356 0.0000 34527.0813 -148746.9669 301.5336 -183274.0482 -148647.7665 299.9606 105.1612 137.4184 557026.3276 23.9213 24.0150 PRESSURE: 263320 61.2886 -4.53769 23.503 22.4726 -85.399 17.4368 -18.2039 109.897 491.411 GPRESSURE: 263320 94.422 45.9484 23.2634 25.8794 -28.5711 80.9665 -87.6943 84.729 506.947 PRESSAVG: 263320 -59.0417 -45.4605 48.7404 -9.5483 -4.80797 -54.1215 17.0804 93.7519 -35.371 GPRESSAVG: 263320 -61.8275 -40.4674 44.9121 -31.5244 -4.15687 -61.5237 22.168 91.1262 -32.8805 TIMING: 263320 CPU: 798.57, 0.00291235/step Wall: 798.57, 0.00291234/step, 0.19147 hours remaining, 208.109375 MB of memory in use. ENERGY: 263320 748.6910 2156.5065 1972.6666 118.4783 -206221.1202 17860.9402 110.5134 0.0000 34454.4246 -148798.8997 300.8991 -183253.3243 -148693.9531 300.1499 155.7669 190.9325 555972.6838 -33.0736 -32.9550 PRESSURE: 263360 -208.324 -151.301 -123.438 -124.311 21.654 82.6988 -219.87 108.953 186.804 GPRESSURE: 263360 -154.582 -167.37 -76.5143 -114.903 62.2809 52.4841 -282.591 123.726 196.626 PRESSAVG: 263360 -34.8903 -16.9125 -27.8231 15.451 -45.6105 78.2627 -96.0312 126.419 147.084 GPRESSAVG: 263360 -33.599 -24.4499 -19.3604 29.747 -43.1007 91.7361 -88.3429 132.357 142.81 TIMING: 263360 CPU: 798.686, 0.00291224/step Wall: 798.686, 0.00291224/step, 0.191431 hours remaining, 208.109375 MB of memory in use. ENERGY: 263360 747.8380 2067.4897 1991.0949 122.0330 -206126.3497 17880.4170 110.4699 0.0000 34458.9344 -148748.0729 300.9384 -183207.0073 -148646.9554 299.7495 0.0447 34.7749 556365.6347 22.1943 22.0367 PRESSURE: 263400 -262.634 -142.197 48.4047 -109.478 23.7198 -160.923 -17.7434 -75.5087 -62.928 GPRESSURE: 263400 -209.635 -75.321 -28.128 -149.455 62.3554 -128.414 9.64306 -45.3754 -54.7407 PRESSAVG: 263400 -100.073 -132.735 -83.3704 -102.523 21.1839 -44.5425 -172.545 4.26118 -11.9695 GPRESSAVG: 263400 -97.0606 -129.059 -88.4276 -109.9 23.1909 -61.7473 -183.675 1.65685 -17.8429 TIMING: 263400 CPU: 798.805, 0.00295599/step Wall: 798.805, 0.00295599/step, 0.194274 hours remaining, 208.109375 MB of memory in use. ENERGY: 263400 720.3538 2074.7240 1978.3511 130.8503 -205915.0907 17639.2629 122.2394 0.0000 34461.5913 -148787.7180 300.9616 -183249.3092 -148687.6553 299.9227 -100.6140 -67.3400 556460.9974 -30.2863 -30.5708 PRESSURE: 263440 -11.2779 42.0368 -35.2453 53.3803 -6.4055 -200.566 -82.8287 -14.5915 -170.257 GPRESSURE: 263440 34.8566 2.72858 1.53491 48.3757 5.42397 -141.145 -142.541 -66.1202 -136.62 PRESSAVG: 263440 -3.03208 33.226 8.52486 50.0945 147.789 -230.975 -51.55 -83.4721 -102.556 GPRESSAVG: 263440 -7.98248 34.3301 13.2029 50.4791 152.4 -225.391 -56.7888 -87.2474 -101.702 TIMING: 263440 CPU: 798.924, 0.0029942/step Wall: 798.924, 0.0029942/step, 0.196752 hours remaining, 208.109375 MB of memory in use. ENERGY: 263440 741.8422 2082.3253 1989.6541 123.9374 -205888.8523 17606.6251 116.3695 0.0000 34473.7458 -148754.3529 301.0678 -183228.0987 -148656.2903 299.7677 -62.6468 -32.1130 555797.7857 14.0668 14.2383 PRESSURE: 263480 -3.02924 -9.95747 -116.875 40.2521 391.309 -353.217 -12.456 -274.67 60.1698 GPRESSURE: 263480 52.3087 -19.66 -159.949 8.49194 428.897 -309.981 140.703 -224.579 69.2155 PRESSAVG: 263480 -7.91885 13.57 -90.8705 53.9496 86.1431 -226.016 -76.18 -86.947 -54.167 GPRESSAVG: 263480 -2.98648 11.0087 -94.153 62.1384 79.6137 -232.71 -73.4024 -78.8653 -52.5661 TIMING: 263480 CPU: 799.042, 0.00293895/step Wall: 799.042, 0.00293895/step, 0.193089 hours remaining, 208.109375 MB of memory in use. ENERGY: 263480 727.4067 2065.1597 1973.9026 115.1060 -206144.4136 17962.1817 114.2791 0.0000 34487.0638 -148699.3140 301.1841 -183186.3778 -148596.7780 300.4087 149.4832 183.4736 555016.5277 8.0191 8.0204 PRESSURE: 263520 -131.482 -135.649 -161.839 -127.373 91.4393 -82.634 13.9511 -71.6582 -161.333 GPRESSURE: 263520 -129.53 -162.135 -121.733 -174.379 149.634 -123.732 15.4499 -61.6942 -117.188 PRESSAVG: 263520 -29.15 -35.4758 -106.585 -9.70775 25.5306 -183.632 56.0933 -169.349 -120.403 GPRESSAVG: 263520 -24.8402 -34.2152 -103.604 -16.5741 23.1067 -180.126 51.3822 -169.684 -123.18 TIMING: 263520 CPU: 799.159, 0.00291858/step Wall: 799.159, 0.00291858/step, 0.191719 hours remaining, 208.109375 MB of memory in use. ENERGY: 263520 735.7059 2087.2717 1959.3947 123.9382 -205980.8178 17797.6717 117.6135 0.0000 34374.1325 -148785.0896 300.1978 -183159.2221 -148690.7249 301.0125 -67.1252 -32.3613 555854.9246 -41.3410 -41.6379 PRESSURE: 263560 -130.376 76.7174 -207.879 69.9653 -25.7388 -219.693 -100.976 -204.219 166.814 GPRESSURE: 263560 -74.3185 51.6383 -218.724 100.477 28.7251 -200.917 -38.1306 -238.689 157.636 PRESSAVG: 263560 35.1203 103.792 -260.633 105.063 -17.5356 -224.483 -115.798 -207.702 -34.954 GPRESSAVG: 263560 31.4578 104.795 -265.18 105.431 -11.2141 -212.202 -102.863 -217.163 -36.8768 TIMING: 263560 CPU: 799.275, 0.0028946/step Wall: 799.275, 0.00289459/step, 0.19011 hours remaining, 208.109375 MB of memory in use. ENERGY: 263560 739.9939 2076.8813 1977.9869 120.2274 -205977.4621 17778.8120 117.5322 0.0000 34359.0009 -148807.0275 300.0657 -183166.0284 -148710.0396 300.4951 3.5664 37.3477 556526.2612 -5.7897 -5.5444 PRESSURE: 263600 275.034 -171.188 -224.15 -182.663 192.316 -65.0607 -163.643 -122.54 208.71 GPRESSURE: 263600 272.335 -107.655 -221.175 -197.646 236.445 -72.6536 -177.94 -110.1 253.762 PRESSAVG: 263600 56.2324 -131.528 -145.384 -142.527 39.0635 -44.5555 -54.7587 -66.8166 58.231 GPRESSAVG: 263600 54.3412 -135.023 -147.643 -136.999 34.5157 -43.405 -61.4873 -60.4246 64.5689 TIMING: 263600 CPU: 799.391, 0.00290489/step Wall: 799.391, 0.00290489/step, 0.190754 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 263600 706.6519 2118.1891 1978.6704 111.2868 -206106.4024 17891.6995 119.2245 0.0000 34401.6791 -148779.0012 300.4384 -183180.6803 -148684.4023 300.1702 225.3534 254.1806 555470.1728 51.1756 51.1419 PRESSURE: 263640 -116.001 -15.0653 55.5905 -7.31466 54.3241 174.652 58.3598 117.002 185.963 GPRESSURE: 263640 -77.6362 38.9071 53.7326 -63.6718 90.696 261.313 43.7546 42.1156 206.529 PRESSAVG: 263640 -38.8821 -22.4966 -176.774 -31.0882 52.4647 125.787 -152.783 57.401 -6.23805 GPRESSAVG: 263640 -39.0935 -10.2144 -181.814 -32.3987 51.6445 125.307 -150.701 51.5758 -4.76458 TIMING: 263640 CPU: 799.507, 0.00291125/step Wall: 799.507, 0.00291125/step, 0.19114 hours remaining, 208.109375 MB of memory in use. ENERGY: 263640 751.8348 2118.1580 1982.2168 114.6783 -206251.5040 17861.1723 134.3080 0.0000 34522.7161 -148766.4196 301.4955 -183289.1358 -148672.0499 300.6618 41.4287 73.1964 556105.2668 2.4482 2.5955 PRESSURE: 263680 -3.54139 -124.279 -105.597 -146.9 252.82 -8.14007 -149.223 -46.059 206.983 GPRESSURE: 263680 87.5271 -133.403 -156.272 -111.962 214.229 10.2058 -138.827 -13.096 229.786 PRESSAVG: 263680 -26.6398 14.9657 -74.3848 10.9676 136.353 15.3158 -94.0315 -33.9352 114.641 GPRESSAVG: 263680 -24.2778 5.23181 -61.6676 16.4006 134.296 13.4309 -92.1339 -23.8764 114.057 TIMING: 263680 CPU: 799.625, 0.00294014/step Wall: 799.625, 0.00294014/step, 0.193004 hours remaining, 208.109375 MB of memory in use. ENERGY: 263680 753.3736 2110.1037 2006.9056 105.9283 -206500.4544 18128.1411 124.8070 0.0000 34512.0712 -148759.1239 301.4025 -183271.1950 -148664.2224 300.9613 152.0875 177.1808 555379.9288 74.7847 74.6920 PRESSURE: 263720 -12.6831 7.86822 54.7543 -74.3254 -318.325 -91.2956 -85.27 -51.3422 167.162 GPRESSURE: 263720 -10.7146 26.7836 1.66214 -104.905 -208.017 -32.8363 10.9253 -65.1082 164.553 PRESSAVG: 263720 -31.467 -40.4615 86.5619 -82.721 -164.284 47.5175 -4.51835 62.0954 185.12 GPRESSAVG: 263720 -30.8414 -43.5123 88.7249 -87.4317 -158.923 35.946 -3.32121 58.5725 180.213 TIMING: 263720 CPU: 799.741, 0.00290947/step Wall: 799.741, 0.00290947/step, 0.190958 hours remaining, 208.109375 MB of memory in use. ENERGY: 263720 748.3166 2088.6765 2002.3734 128.4912 -205957.6783 17728.3452 119.7887 0.0000 34380.4111 -148761.2757 300.2527 -183141.6868 -148667.0992 300.6932 -54.6153 -18.0594 555570.1570 -3.5438 -3.1837 PRESSURE: 263760 -131.033 64.4298 9.90875 -44.0293 -157.479 222.545 -58.3615 215.566 50.4933 GPRESSURE: 263760 -97.0585 145.498 3.24772 -72.6318 -104.931 263.527 -39.5762 175.864 58.6737 PRESSAVG: 263760 25.5155 80.5384 107.986 -19.8222 -175.629 41.3461 -3.59577 44.1676 131.003 GPRESSAVG: 263760 18.3877 82.1539 104.281 -17.9875 -175.632 39.7094 -10.9732 48.2814 138.288 TIMING: 263760 CPU: 799.858, 0.00292315/step Wall: 799.858, 0.00292315/step, 0.191824 hours remaining, 208.109375 MB of memory in use. ENERGY: 263760 712.2684 2114.8129 1997.8109 122.9702 -206270.4282 17779.3532 114.2648 0.0000 34672.9334 -148756.0143 302.8074 -183428.9477 -148657.1146 300.7276 -79.3393 -47.7717 555979.8136 -6.3701 -6.3189 PRESSURE: 263800 128.327 172.284 -41.1604 53.0626 108.347 -48.3149 -101.934 3.12545 -341.962 GPRESSURE: 263800 107.607 94.8067 -37.7117 59.1982 189.787 -60.3519 -36.2639 30.7194 -303.588 PRESSAVG: 263800 -5.02554 28.9396 -79.2633 -94.0269 9.94863 0.488496 -126.843 32.5148 -26.3099 GPRESSAVG: 263800 0.559408 41.4091 -83.4983 -96.2938 11.511 2.67637 -118.62 27.4808 -32.3303 TIMING: 263800 CPU: 799.974, 0.00289098/step Wall: 799.974, 0.00289098/step, 0.18968 hours remaining, 208.109375 MB of memory in use. ENERGY: 263800 742.7068 2031.4292 1988.3385 123.1604 -206240.4699 17966.0533 122.9067 0.0000 34469.3590 -148796.5160 301.0295 -183265.8750 -148697.1505 300.2055 -35.0961 -2.0644 556639.4446 -7.1289 -6.7533 PRESSURE: 263840 84.8677 -117.341 34.5365 -177.87 201.48 -117.781 -17.6191 85.5674 184.664 GPRESSURE: 263840 171.106 -93.3654 -34.8471 -100.645 219.055 -42.3077 6.48693 25.7823 168.049 PRESSAVG: 263840 125.183 72.8313 88.7802 -22.9832 29.7147 -101.962 19.9454 15.1707 -107.082 GPRESSAVG: 263840 125.809 69.1008 97.1369 -24.9574 24.4642 -91.4685 21.8855 3.48112 -101.738 TIMING: 263840 CPU: 800.091, 0.00293082/step Wall: 800.091, 0.00293082/step, 0.192261 hours remaining, 208.109375 MB of memory in use. ENERGY: 263840 775.4656 2106.5599 1963.4761 127.6829 -206728.2800 18295.0780 120.0590 0.0000 34512.2935 -148827.6650 301.4044 -183339.9585 -148728.1334 300.0517 157.0039 186.0704 555793.8862 15.9384 16.1786 PRESSURE: 263880 -114.233 -165.657 1.87606 -130.08 321.733 -48.0261 37.5434 162.224 -162.69 GPRESSURE: 263880 -89.5006 -123.345 23.5889 -205.307 381.584 6.84151 3.67769 122.248 -149.45 PRESSAVG: 263880 -31.9921 -41.5974 -55.2212 -41.179 138.817 -116.891 -64.8587 91.6454 -105.561 GPRESSAVG: 263880 -32.2858 -49.0112 -68.7079 -44.2518 144.082 -113.045 -61.2113 102.794 -110.327 TIMING: 263880 CPU: 800.209, 0.00293959/step Wall: 800.209, 0.00293959/step, 0.192804 hours remaining, 208.109375 MB of memory in use. ENERGY: 263880 759.9263 2090.6796 1971.3570 109.7165 -206080.3246 17957.3501 113.8697 0.0000 34243.7288 -148833.6968 299.0590 -183077.4255 -148746.3225 300.4952 14.9368 47.5443 557985.8915 0.4214 0.4898 PRESSURE: 263920 111.009 -115.708 -22.3775 -78.0433 46.8772 95.4644 9.2154 260.44 -100.739 GPRESSURE: 263920 216.511 -168.621 -42.4469 -36.7789 45.9279 39.7868 84.3077 294.354 -108.115 PRESSAVG: 263920 25.2648 -136.865 13.4524 -93.7639 -28.7887 -124.807 49.3019 64.859 -68.6127 GPRESSAVG: 263920 23.4816 -141.607 15.3905 -84.6761 -33.8821 -126.118 40.942 58.7434 -61.9566 TIMING: 263920 CPU: 800.326, 0.00293076/step Wall: 800.326, 0.00293076/step, 0.192192 hours remaining, 208.109375 MB of memory in use. ENERGY: 263920 771.4654 2133.8456 1989.9137 114.7342 -206002.1841 17737.1069 110.9466 0.0000 34336.9210 -148807.2508 299.8729 -183144.1718 -148710.6230 299.3547 19.0491 51.4416 556802.4480 -24.0455 -24.1190 PRESSURE: 263960 -209.621 92.9598 -39.2211 165.805 -305.111 90.3389 -24.4223 153.114 -138.066 GPRESSURE: 263960 -159.749 92.6511 -82.8725 131.012 -243.442 171.552 -74.3038 141.009 -144.57 PRESSAVG: 263960 137.823 4.60854 -91.0556 64.0447 -127.344 90.6103 -60.0725 198.575 71.6759 GPRESSAVG: 263960 133.114 4.6777 -85.4377 58.5097 -119.833 76.486 -62.2247 214.68 67.2437 TIMING: 263960 CPU: 800.443, 0.00294027/step Wall: 800.443, 0.00294027/step, 0.192784 hours remaining, 208.109375 MB of memory in use. ENERGY: 263960 754.4212 2093.2641 1972.5902 122.3600 -205748.3051 17568.4693 111.8617 0.0000 34264.8848 -148860.4539 299.2438 -183125.3387 -148760.2141 300.1124 -217.5994 -182.5871 557674.2795 27.3851 26.8417 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 264000 WRITING COORDINATES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART COORDINATES PRESSURE: 264000 -6.85667 -66.1024 -120.271 -59.6378 -151.653 16.9582 -117.727 -75.0581 -41.8697 GPRESSURE: 264000 42.6579 -5.80117 -109.993 -52.2855 -82.4851 3.51699 -78.1127 -88.4346 -56.0631 PRESSAVG: 264000 -62.8413 13.5514 -63.0664 54.7269 24.406 9.39698 -42.8448 3.4211 19.1989 GPRESSAVG: 264000 -56.4602 22.0857 -62.5256 64.662 24.0645 5.83058 -37.7518 -2.85724 15.0107 TIMING: 264000 CPU: 800.662, 0.00545383/step Wall: 800.662, 0.00545383/step, 0.357529 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 264000 765.7775 2107.3253 1952.1210 106.4067 -205923.1778 17828.2563 114.4921 0.0000 34188.0085 -148860.7903 298.5724 -183048.7988 -148767.0573 298.8037 -66.7932 -31.9634 557460.0001 -6.4121 -5.7950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 264000 WRITING VELOCITIES TO RESTART FILE AT STEP 264000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 264040 -64.3376 4.01967 -30.978 12.8966 27.7933 166.514 -9.07215 -47.3772 -86.2858 GPRESSURE: 264040 -15.5912 39.0665 -43.1484 -67.1479 40.4315 199.558 8.9228 -2.69012 -47.4403 PRESSAVG: 264040 83.8261 16.5987 -10.0524 11.5474 -88.6563 179.983 -24.4345 23.0937 8.88244 GPRESSAVG: 264040 81.5598 13.9884 -10.6076 -2.13159 -91.2435 192.398 -28.7484 21.9083 14.0231 TIMING: 264040 CPU: 800.814, 0.00380511/step Wall: 800.814, 0.00380511/step, 0.249404 hours remaining, 208.109375 MB of memory in use. ENERGY: 264040 731.5610 2095.5338 1982.6866 117.8456 -205700.5002 17644.4705 114.2279 0.0000 34266.5650 -148747.6099 299.2584 -183014.1748 -148645.1346 298.5652 -40.9434 -7.5333 556848.2744 1.3507 1.4465 PRESSURE: 264080 40.8938 -11.663 -176.142 -29.0374 133.118 197.909 -41.0383 -60.8634 -134.107 GPRESSURE: 264080 65.0637 92.9519 -120.417 -61.8495 175.52 258.787 -52.2331 -20.8284 -103.451 PRESSAVG: 264080 -68.9026 43.1911 -112.933 41.8459 -12.1976 269.595 -50.8581 35.509 50.3025 GPRESSAVG: 264080 -66.3648 49.2617 -111.272 39.99 -12.6898 268.039 -53.2763 33.2158 45.8106 TIMING: 264080 CPU: 800.932, 0.00296658/step Wall: 800.932, 0.00296658/step, 0.19441 hours remaining, 208.109375 MB of memory in use. ENERGY: 264080 769.1294 2108.5356 1983.5560 110.5598 -206159.5172 17856.6940 112.2912 0.0000 34472.5546 -148746.1966 301.0574 -183218.7512 -148648.7414 300.4443 13.3015 45.7108 556822.3359 -10.2659 -11.0813 PRESSURE: 264120 -138.81 205.549 -137.089 194.061 -187.867 240.121 11.4585 45.6788 29.3107 GPRESSURE: 264120 -189.499 292.972 -106.128 214.29 -107.848 305.793 11.2519 -28.3375 92.5738 PRESSAVG: 264120 58.7935 -5.76146 -223.022 -22.6616 80.8507 200.188 -52.3927 -42.7474 -150.923 GPRESSAVG: 264120 54.5984 -12.5642 -224.633 -18.7488 83.8358 203.367 -55.585 -40.5171 -148.346 TIMING: 264120 CPU: 801.049, 0.00292775/step Wall: 801.049, 0.00292774/step, 0.191832 hours remaining, 208.109375 MB of memory in use. ENERGY: 264120 752.6368 2029.0312 1971.8973 129.7384 -205902.7008 17683.2949 112.6644 0.0000 34429.4605 -148793.9773 300.6810 -183223.4378 -148702.0351 300.2362 -99.1222 -68.2578 557295.1140 -3.7598 -3.3038 PRESSURE: 264160 -110.432 63.3602 -91.3658 -7.29891 19.6489 -69.9405 -92.8491 -109.063 -237.282 GPRESSURE: 264160 -75.2471 41.7049 -153.927 -49.1976 40.5312 -14.1398 -43.3903 -58.3118 -190.862 PRESSAVG: 264160 -36.2632 58.9163 -43.3954 25.6872 166.274 68.4162 25.6882 -42.9911 -21.6107 GPRESSAVG: 264160 -27.7525 50.8457 -36.9543 30.573 157.448 54.9274 32.0547 -41.6417 -21.294 TIMING: 264160 CPU: 801.166, 0.0029069/step Wall: 801.166, 0.0029069/step, 0.190434 hours remaining, 208.109375 MB of memory in use. ENERGY: 264160 764.8731 2078.2066 1989.4484 128.0401 -205876.2755 17693.4478 122.5130 0.0000 34171.0920 -148928.6543 298.4246 -183099.7464 -148836.0775 300.2241 -109.3552 -75.1926 557141.9205 36.1334 36.1339 PRESSURE: 264200 -111.729 72.4095 20.3735 7.41252 81.7521 -43.4878 -37.9447 -1.10791 128.912 GPRESSURE: 264200 -55.2548 57.5278 38.7433 28.3011 62.4531 -28.7971 -13.2722 -37.9836 202.91 PRESSAVG: 264200 -78.0156 67.4032 36.6957 -12.243 91.0997 -0.509524 -10.5613 15.2322 43.2345 GPRESSAVG: 264200 -79.5265 71.3841 31.7081 -21.0897 93.3053 8.51224 -8.5166 3.67354 43.1719 TIMING: 264200 CPU: 801.284, 0.00295495/step Wall: 801.284, 0.00295495/step, 0.193549 hours remaining, 208.109375 MB of memory in use. ENERGY: 264200 728.1813 2077.7712 2003.2054 114.0402 -205923.4916 17838.6811 122.8337 0.0000 34220.1233 -148818.6554 298.8528 -183038.7787 -148717.7457 299.7814 32.9782 70.0361 557296.6808 18.7729 18.9836 PRESSURE: 264240 -94.584 137.457 -42.5604 134.657 174.87 -165.306 -101.209 -105.258 25.626 GPRESSURE: 264240 -35.113 162.255 -30.5209 95.8187 139.663 -166.724 -100.938 -102.781 106.458 PRESSAVG: 264240 -96.9286 -86.9387 -68.6229 -116.98 69.6535 -102.016 -122.816 -32.7233 -9.03574 GPRESSAVG: 264240 -99.7911 -87.3154 -69.6266 -113.335 68.8317 -112.414 -132.971 -17.6944 -6.00396 TIMING: 264240 CPU: 801.4, 0.00289348/step Wall: 801.4, 0.00289348/step, 0.189491 hours remaining, 208.109375 MB of memory in use. ENERGY: 264240 744.1539 2087.7425 1994.1224 109.9662 -206163.3887 17816.1901 120.4366 0.0000 34443.3207 -148847.4563 300.8021 -183290.7770 -148750.4831 300.7766 35.3039 70.3361 555609.0781 -12.1036 -12.3211 PRESSURE: 264280 -508.193 119.74 -63.6023 171.473 -353.167 -12.2692 -129.432 76.4655 -210.648 GPRESSURE: 264280 -446.257 125.197 -23.6694 212.366 -386.597 134.429 -70.3257 30.7209 -130.35 PRESSAVG: 264280 83.0009 144.609 -59.3906 164.644 -106.432 1.38243 -122.475 52.7611 79.793 GPRESSAVG: 264280 83.4942 146.812 -67.0896 178.347 -107.583 10.8045 -103.474 41.2981 81.3357 TIMING: 264280 CPU: 801.516, 0.00291808/step Wall: 801.516, 0.00291808/step, 0.19107 hours remaining, 208.109375 MB of memory in use. ENERGY: 264280 706.1018 2181.4912 1992.3827 109.0396 -205797.8844 17348.4690 121.0540 0.0000 34407.2809 -148932.0652 300.4873 -183339.3461 -148834.7389 301.0800 -357.3360 -321.0680 557090.0465 18.7873 19.0825 LDB: ============= START OF LOAD BALANCING ============== 804.925 LDB: ============== END OF LOAD BALANCING =============== 804.925 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 804.927 PRESSURE: 264320 -146.133 -74.3184 36.2219 20.2191 -127.826 -100.985 6.64519 -34.5159 -253.515 GPRESSURE: 264320 -69.6942 -114.758 -0.879614 37.0559 -63.726 -78.9682 -48.5365 -26.1295 -293.514 PRESSAVG: 264320 -76.4702 -28.0547 -71.339 44.7112 45.1137 -25.6116 -120.099 68.4497 -97.4863 GPRESSAVG: 264320 -74.2739 -33.0287 -55.2076 40.5617 45.399 -15.2737 -135.923 68.1676 -99.9958 TIMING: 264320 CPU: 801.634, 0.00293835/step Wall: 801.634, 0.00293835/step, 0.192364 hours remaining, 206.921875 MB of memory in use. ENERGY: 264320 738.4205 2069.6317 1980.8383 108.4149 -205745.9676 17536.9442 123.9813 0.0000 34290.3602 -148897.3765 299.4662 -183187.7367 -148800.6324 300.4354 -175.8249 -142.3115 556681.6301 -42.9476 -42.9569 PRESSURE: 264360 -259.967 10.6398 25.9558 68.5338 -166.591 -99.9241 18.1322 -45.0668 -266.003 GPRESSURE: 264360 -195.095 -10.6123 14.5421 137.951 -171.65 -114.837 35.0544 -87.7438 -227.131 PRESSAVG: 264360 -7.2291 64.391 -33.2845 147.847 79.8112 -129.94 -48.6635 -78.3653 -2.6392 GPRESSAVG: 264360 -8.87476 71.5162 -46.0158 150.561 83.8396 -135.353 -41.7573 -80.0138 -4.68466 TIMING: 264360 CPU: 801.752, 0.00294354/step Wall: 801.752, 0.00294354/step, 0.192671 hours remaining, 206.921875 MB of memory in use. ENERGY: 264360 716.8666 2121.5905 1979.5259 121.2746 -205699.6956 17362.9936 120.1803 0.0000 34275.9349 -149001.3292 299.3403 -183277.2640 -148906.1457 299.7703 -230.8535 -197.9586 556949.4748 23.3143 23.4267 LDB: ============= START OF LOAD BALANCING ============== 805.22 LDB: Largest compute 4820 load 0.028846 is 24.5% of average load 0.117777 LDB: Average compute 0.001717 is 1.5% of average load 0.117777 LDB: TIME 805.222 LOAD: AVG 0.117777 MAX 0.161241 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.922 MB LDB: TIME 805.222 LOAD: AVG 0.117777 MAX 0.161241 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.953 MB LDB: TIME 805.222 LOAD: AVG 0.117777 MAX 0.161241 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.953 MB LDB: ============== END OF LOAD BALANCING =============== 805.224 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 805.228 PRESSURE: 264400 -296.378 -33.4883 40.9781 -29.2137 -12.5773 -128.481 13.2182 -85.8435 14.9773 GPRESSURE: 264400 -232.014 -68.9712 25.0202 -80.3935 7.68699 -172.584 -1.41334 -75.1824 36.5143 PRESSAVG: 264400 29.8131 -19.874 39.1589 21.8405 26.679 -89.9399 25.0498 -38.8101 -110.772 GPRESSAVG: 264400 29.3625 -19.9749 34.8729 15.9261 27.0416 -98.9378 31.2173 -28.6324 -109.203 TIMING: 264400 CPU: 801.877, 0.00314074/step Wall: 801.877, 0.00314074/step, 0.205544 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 264400 757.4050 2107.7167 1997.2008 115.8969 -206437.0690 17848.4315 110.8368 0.0000 34497.9200 -149001.6613 301.2789 -183499.5812 -148896.4097 300.5018 -97.9926 -62.6043 556739.2822 -18.0931 -17.5998 PRESSURE: 264440 364.483 -70.7461 -6.99201 -184.964 37.3269 -96.9094 -52.0706 -118.299 297.186 GPRESSURE: 264440 377.796 -85.2328 20.6102 -126.298 112.942 -121.574 -42.1429 -116.142 294.812 PRESSAVG: 264440 -102.084 -3.03491 12.0231 -70.0145 0.148608 -95.8699 -28.61 -81.9576 161.238 GPRESSAVG: 264440 -101.008 -4.34578 16.659 -71.951 5.17942 -81.885 -23.6211 -92.6917 153.433 TIMING: 264440 CPU: 801.995, 0.00293923/step Wall: 801.995, 0.00293923/step, 0.192323 hours remaining, 207.277344 MB of memory in use. ENERGY: 264440 693.6368 2142.6411 1983.2566 130.0844 -206529.9958 18102.8800 112.4445 0.0000 34428.8065 -148936.2458 300.6753 -183365.0523 -148840.7484 299.6305 232.9986 261.8502 555598.5422 19.7673 19.2016 PRESSURE: 264480 234.382 138.818 -23.0438 6.16465 75.1924 -270.057 -41.0079 -345.048 250.69 GPRESSURE: 264480 253.263 206.672 -60.5809 -53.9341 146.622 -239.275 -11.8141 -347.822 253.159 PRESSAVG: 264480 126.13 49.3265 17.0371 -66.5802 -17.7893 -33.8206 -22.0044 -91.4621 17.0065 GPRESSAVG: 264480 121.374 44.2777 27.178 -59.9644 -14.7988 -35.433 -37.527 -88.8813 19.0553 TIMING: 264480 CPU: 802.111, 0.00289646/step Wall: 802.111, 0.00289646/step, 0.189493 hours remaining, 207.277344 MB of memory in use. ENERGY: 264480 729.9252 2136.0788 1987.0895 119.8243 -206204.6683 17962.3173 116.4376 0.0000 34236.7116 -148916.2840 298.9977 -183152.9956 -148816.6146 299.7079 186.7548 217.6812 555850.1139 41.7824 41.8770 PRESSURE: 264520 139.952 44.59 -6.1624 -71.8553 294.148 -113.424 -26.3685 -211.011 0.749123 GPRESSURE: 264520 116.534 70.964 -74.4937 -36.8797 299.875 -74.4812 -55.7325 -211.37 115.863 PRESSAVG: 264520 62.2059 84.8817 22.9771 -43.6767 37.8721 -88.3228 8.82149 -161.298 -66.541 GPRESSAVG: 264520 60.987 95.3732 25.6855 -53.0892 26.5374 -98.5966 8.34933 -155.68 -54.0249 TIMING: 264520 CPU: 802.229, 0.00295096/step Wall: 802.229, 0.00295096/step, 0.193026 hours remaining, 207.277344 MB of memory in use. ENERGY: 264520 663.2821 2133.5925 1954.6868 113.9492 -206094.2406 17820.2368 116.9939 0.0000 34329.5509 -148961.9485 299.8085 -183291.4994 -148870.8540 298.8627 144.9498 177.4240 556809.6995 11.1790 11.1665 PRESSURE: 264560 -61.5984 44.1592 -138.81 4.71658 -70.659 91.5934 -144.235 -63.5682 -4.66019 GPRESSURE: 264560 44.7427 60.6136 -179.408 39.3307 -75.837 155.36 -65.2303 -65.4872 -0.404984 PRESSAVG: 264560 69.0914 93.7515 -161.443 9.12298 -100.76 31.7037 -179.373 -110.105 19.3921 GPRESSAVG: 264560 72.1148 88.2295 -173.036 10.0382 -93.4741 33.4628 -180.674 -111.088 9.84409 TIMING: 264560 CPU: 802.345, 0.00290423/step Wall: 802.345, 0.00290423/step, 0.189937 hours remaining, 207.277344 MB of memory in use. ENERGY: 264560 730.2871 2091.0485 2009.1591 115.9417 -206318.8087 17749.6120 124.7750 0.0000 34510.3613 -148987.6240 301.3876 -183497.9853 -148893.8123 299.6365 -45.6392 -10.4998 556087.2842 -4.0923 -3.8384 PRESSURE: 264600 120.143 -35.99 77.085 -4.79067 -86.3107 -22.0544 110.681 -111.479 158.539 GPRESSURE: 264600 160.168 50.2543 86.6275 -50.8211 -52.9559 80.1383 117.405 -192.569 184.698 PRESSAVG: 264600 -78.9882 -36.1705 -29.3709 -28.6671 -14.1895 127.519 -12.4412 14.9691 7.68374 GPRESSAVG: 264600 -74.1907 -31.1111 -20.7837 -25.787 -16.5129 137.645 -10.0178 5.99398 5.8387 TIMING: 264600 CPU: 802.46, 0.00288009/step Wall: 802.46, 0.00288009/step, 0.188326 hours remaining, 207.277344 MB of memory in use. ENERGY: 264600 732.2212 2070.0688 1999.8504 118.9320 -206387.2708 17941.4706 125.7481 0.0000 34359.7134 -149039.2664 300.0719 -183398.9798 -148940.2114 299.3098 64.1237 97.3034 555797.5802 -28.4980 -28.2883 PRESSURE: 264640 33.1328 103.854 -105.331 179.934 -73.5039 -134.194 -144.6 -106.726 -183.19 GPRESSURE: 264640 115.84 151.46 -59.6755 132.586 -38.6052 -76.5967 -79.6827 -95.6661 -206.731 PRESSAVG: 264640 128.912 33.4628 -28.7781 95.2397 -93.4231 53.5121 -30.4796 7.36919 -36.2651 GPRESSAVG: 264640 128.314 33.6845 -34.9735 84.3338 -95.8016 47.4586 -28.225 10.2444 -33.4413 TIMING: 264640 CPU: 802.576, 0.00289012/step Wall: 802.576, 0.00289012/step, 0.18895 hours remaining, 207.277344 MB of memory in use. ENERGY: 264640 707.8682 2063.4174 1982.8056 114.8623 -206089.5860 17674.1018 120.3231 0.0000 34301.5568 -149124.6507 299.5640 -183426.2076 -149023.1775 299.2182 -74.5205 -43.1652 556329.0773 -0.2588 -0.3097 PRESSURE: 264680 -65.9915 36.3832 206.292 44.2391 -23.8681 -261.887 121.417 -206.555 324.05 GPRESSURE: 264680 -68.7999 10.3164 299.695 67.6384 62.3771 -132.276 99.352 -160.187 351.838 PRESSAVG: 264680 -64.1469 27.2016 74.5968 70.9251 -103.911 -124.083 15.4467 -66.1475 186.688 GPRESSAVG: 264680 -63.0766 22.5706 82.3414 88.4886 -102.577 -123.822 11.8201 -60.7396 185.87 TIMING: 264680 CPU: 802.691, 0.00287807/step Wall: 802.691, 0.00287807/step, 0.18813 hours remaining, 207.277344 MB of memory in use. ENERGY: 264680 710.8854 2086.0186 1976.4240 119.8900 -206129.9812 17711.7627 116.3058 0.0000 34304.5135 -149104.1811 299.5898 -183408.6946 -149011.5446 298.9827 78.0633 115.1384 556199.2614 6.2100 6.7388 PRESSURE: 264720 80.0556 -27.8914 198.54 -10.1136 -337.628 20.7797 138.57 84.1967 -44.7408 GPRESSURE: 264720 120.698 -62.4545 261.498 -0.795818 -283.663 23.5143 75.4853 0.03535 -27.7833 PRESSAVG: 264720 -38.8354 -33.606 147.883 -30.7338 40.9213 -75.9415 82.7717 -8.86781 131.848 GPRESSAVG: 264720 -38.5173 -42.0166 137.435 -36.2792 37.3114 -89.18 92.9754 -3.62402 136.045 TIMING: 264720 CPU: 802.806, 0.00288012/step Wall: 802.806, 0.00288012/step, 0.188232 hours remaining, 207.277344 MB of memory in use. ENERGY: 264720 714.6541 2081.9352 1968.1547 117.8706 -206032.9591 17652.0982 122.5796 0.0000 34341.2287 -149034.4379 299.9105 -183375.6667 -148942.2074 300.3446 -100.7709 -63.5828 556064.3118 44.6447 44.9463 PRESSURE: 264760 -218.003 -92.7883 -67.2486 -83.7233 88.5673 -52.2617 -138.155 -19.5922 182.25 GPRESSURE: 264760 -256.405 -27.9627 -59.9056 -94.705 141.936 -107.764 -127.859 -27.0521 248.314 PRESSAVG: 264760 -110.847 15.4637 14.813 34.5911 22.904 -10.4538 -63.3062 32.9715 108.339 GPRESSAVG: 264760 -111.88 21.7047 21.6235 26.7635 21.1443 2.54171 -69.0793 25.3821 110.131 TIMING: 264760 CPU: 802.922, 0.00289813/step Wall: 802.922, 0.00289813/step, 0.189377 hours remaining, 207.277344 MB of memory in use. ENERGY: 264760 729.3021 2049.2962 1983.7813 117.8570 -206064.3023 17686.0141 121.6922 0.0000 34308.7820 -149067.5774 299.6271 -183376.3594 -148970.4453 299.5736 17.6048 44.6150 555610.3725 6.7988 6.4654 PRESSURE: 264800 -37.3667 -83.6327 96.17 -60.626 146.428 71.9236 114.101 84.2982 330.962 GPRESSURE: 264800 8.74351 -63.404 14.8686 -100.153 159.432 133.193 75.3178 48.4759 371.673 PRESSAVG: 264800 -136.856 -7.7032 -1.25856 4.44231 120.822 44.1282 -39.3756 56.4761 95.2279 GPRESSAVG: 264800 -137.728 -15.8019 -6.58335 9.51949 133.952 46.8593 -28.7825 66.4657 84.5009 TIMING: 264800 CPU: 803.037, 0.00286974/step Wall: 803.037, 0.00286974/step, 0.18749 hours remaining, 207.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 264800 706.8330 2014.8866 1976.9776 117.8102 -206269.0789 17865.2813 125.9098 0.0000 34353.2849 -149108.0955 300.0158 -183461.3804 -149009.4267 299.4606 146.6745 179.9494 554752.9812 26.3981 26.9084 PRESSURE: 264840 -276.626 24.9537 -30.6946 36.407 103.09 -45.771 41.0341 -10.9948 38.4219 GPRESSURE: 264840 -259.893 28.9861 -93.487 65.3074 100.09 26.7648 67.2847 59.4975 117.549 PRESSAVG: 264840 -120.567 -101.783 -88.3845 -89.4718 50.8511 45.0473 -19.9827 85.3478 82.6441 GPRESSAVG: 264840 -123.446 -90.1502 -78.6781 -100.804 46.8759 37.1449 -41.6223 84.4819 89.3156 TIMING: 264840 CPU: 803.153, 0.00290068/step Wall: 803.153, 0.00290068/step, 0.189479 hours remaining, 207.277344 MB of memory in use. ENERGY: 264840 743.6996 2048.5334 1991.9533 122.3461 -206380.2913 17800.2003 116.6195 0.0000 34302.2698 -149254.6694 299.5703 -183556.9392 -149158.6038 298.8450 -45.0380 -14.0846 554883.8552 4.3093 4.2486 PRESSURE: 264880 -28.346 -33.1599 104.463 -22.9034 -91.8224 235.599 44.4364 207.233 -54.6747 GPRESSURE: 264880 40.6098 -31.7639 170.555 53.6654 -25.7058 187.174 -47.7915 255.519 -89.6527 PRESSAVG: 264880 -77.963 13.1605 38.2869 16.9019 53.0416 63.9261 28.168 68.328 1.59143 GPRESSAVG: 264880 -71.6474 6.34496 47.4391 37.9319 46.4144 76.4442 31.283 59.1896 1.96887 TIMING: 264880 CPU: 803.267, 0.00285119/step Wall: 803.267, 0.0028512/step, 0.186215 hours remaining, 207.277344 MB of memory in use. ENERGY: 264880 730.6353 2045.3536 1974.8342 108.6928 -205883.9896 17564.8323 114.7189 0.0000 34113.6848 -149231.2378 297.9233 -183344.9226 -149134.0812 298.7711 -58.2810 -24.9163 554920.5476 -7.7767 -7.7547 PRESSURE: 264920 -24.1389 -4.082 266.171 52.0337 -127.844 -8.87694 136.888 -23.1143 42.8094 GPRESSURE: 264920 -67.3769 -21.4783 252.924 26.9293 -83.417 -48.6807 193.975 -1.48869 139.88 PRESSAVG: 264920 152.097 22.0047 144.461 59.3826 -12.2852 81.6922 45.4862 51.3913 2.38558 GPRESSAVG: 264920 146.368 20.9877 135.37 46.2025 -7.81992 66.6859 43.1389 71.5175 4.06719 TIMING: 264920 CPU: 803.384, 0.00292749/step Wall: 803.384, 0.00292749/step, 0.191165 hours remaining, 207.277344 MB of memory in use. ENERGY: 264920 777.0229 2098.1867 1999.7516 121.7456 -206354.9261 17849.5269 114.8096 0.0000 34203.5939 -149190.2889 298.7085 -183393.8828 -149096.6073 298.7312 -36.3910 -3.6381 555021.2974 47.3990 47.5384 PRESSURE: 264960 -3.09088 -95.8964 151.802 -17.4558 -103.508 99.6711 23.174 66.776 -268.188 GPRESSURE: 264960 21.9378 33.483 264.455 -30.5135 -79.4202 116.295 -39.556 65.2253 -225.353 PRESSAVG: 264960 -61.8231 -85.9728 211.126 -24.9432 72.9192 80.7241 78.5295 55.2026 10.2902 GPRESSAVG: 264960 -62.8967 -88.1705 220.217 -13.4884 72.9151 93.1518 90.19 21.0548 10.0803 TIMING: 264960 CPU: 803.501, 0.00292207/step Wall: 803.501, 0.00292207/step, 0.190778 hours remaining, 207.277344 MB of memory in use. ENERGY: 264960 755.1486 2097.3900 1955.3056 124.1609 -206129.2022 17589.2586 121.3503 0.0000 34283.2507 -149203.3374 299.4042 -183486.5881 -149112.2235 299.8323 -124.9291 -94.2784 556223.0572 7.1288 6.6996 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 265000 -49.0357 -106.056 291.498 -62.2395 -263.166 -8.23779 144.381 -101.256 -45.9064 GPRESSURE: 265000 39.8064 25.29 321.648 -137.808 -260.01 15.1891 26.8738 -89.4303 -46.2238 PRESSAVG: 265000 77.3099 -76.6789 264.838 -12.0603 -110.16 -2.66669 129.987 -64.8478 -104.198 GPRESSAVG: 265000 83.401 -67.9974 259.139 -12.8699 -108.518 -16.3405 118.718 -45.0901 -110.774 TIMING: 265000 CPU: 803.748, 0.00618772/step Wall: 803.748, 0.00618772/step, 0.403921 hours remaining, 207.277344 MB of memory in use. ENERGY: 265000 758.4281 2017.2702 1990.3030 121.9850 -206021.0960 17587.9415 129.8614 0.0000 34160.2683 -149255.0386 298.3301 -183415.3069 -149159.4858 298.7576 -119.3693 -88.8090 556482.7037 -45.6826 -45.2969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 PRESSURE: 265040 -210.225 9.41655 110.902 69.2725 -223.186 -289.236 -26.4367 -286.723 -44.8593 GPRESSURE: 265040 -148.248 42.3922 109.742 45.005 -253.17 -319.804 -95.6556 -266.899 29.0883 PRESSAVG: 265040 75.6782 -83.8487 247.535 -33.8592 -148.288 -52.527 96.377 -98.9775 -18.0447 GPRESSAVG: 265040 70.0021 -82.8269 244.413 -48.2095 -157.419 -57.4506 103.793 -92.6654 -4.6707 TIMING: 265040 CPU: 803.87, 0.00303335/step Wall: 803.87, 0.00303335/step, 0.197977 hours remaining, 207.316406 MB of memory in use. ENERGY: 265040 759.3111 2063.7346 1959.4503 116.6686 -206056.3035 17619.4831 123.0248 0.0000 34184.9254 -149229.7057 298.5455 -183414.6311 -149136.5475 299.0555 -159.4234 -124.1097 556048.8646 -30.2183 -30.6959 PRESSURE: 265080 -206.605 93.424 261.92 58.9653 178.69 -125.891 104.768 -50.0679 -224.734 GPRESSURE: 265080 -203.898 131.73 228.156 25.8494 257.209 -135.972 109.831 -41.4808 -209.886 PRESSAVG: 265080 -61.3337 -4.51907 196.573 9.78633 -17.1061 -109.633 39.0999 -76.7943 86.5243 GPRESSAVG: 265080 -56.5791 -6.25291 196.476 16.8966 -12.4058 -95.8957 36.1979 -85.8622 76.0095 TIMING: 265080 CPU: 803.986, 0.00291585/step Wall: 803.986, 0.00291585/step, 0.190275 hours remaining, 207.316406 MB of memory in use. ENERGY: 265080 730.7354 2059.7703 1978.8938 117.7696 -206165.1080 17725.0413 127.0689 0.0000 34203.3606 -149222.4682 298.7065 -183425.8288 -149129.3086 298.6050 -84.2167 -52.1918 556029.4765 2.6948 2.3415 PRESSURE: 265120 -173.22 -31.4177 102.061 -84.6867 -189.987 -201.468 9.77987 -93.8124 -262.81 GPRESSURE: 265120 -100.03 -29.5531 102.279 -71.4693 -208.655 -232.502 -34.2931 -149.739 -219.346 PRESSAVG: 265120 -36.4148 -19.7589 61.4422 -63.282 99.3435 -202.468 -53.5414 -108.771 82.785 GPRESSAVG: 265120 -39.057 -20.0158 57.6355 -51.8582 101.537 -201.682 -49.5156 -112.228 84.2418 TIMING: 265120 CPU: 804.103, 0.00292459/step Wall: 804.103, 0.00292459/step, 0.190813 hours remaining, 207.316406 MB of memory in use. ENERGY: 265120 732.8096 2091.2445 1973.0032 115.7009 -205958.3257 17405.7683 132.1601 0.0000 34281.8188 -149225.8202 299.3917 -183507.6390 -149131.3459 298.4749 -208.6724 -176.0103 557484.5517 48.5712 48.9072 PRESSURE: 265160 -154.121 -40.3888 82.5134 -83.3368 -212.323 80.4324 126.234 176.899 -205.01 GPRESSURE: 265160 -104.675 -5.46784 68.3924 -103.77 -175.437 59.7769 159.71 124.697 -187.286 PRESSAVG: 265160 -48.2817 20.6361 93.0053 -27.9229 33.5524 -42.4122 79.6169 76.5061 -130.577 GPRESSAVG: 265160 -48.1028 12.6233 97.0582 -33.6071 31.6227 -49.8661 75.5514 78.6166 -129.378 TIMING: 265160 CPU: 804.219, 0.00289334/step Wall: 804.219, 0.00289334/step, 0.188742 hours remaining, 207.316406 MB of memory in use. ENERGY: 265160 751.8503 2070.5413 1980.3970 125.4029 -205803.5595 17451.9012 118.2645 0.0000 34139.6745 -149165.5278 298.1503 -183305.2023 -149073.2137 298.6111 -190.4845 -155.7993 557499.3892 -48.4353 -48.6192 PRESSURE: 265200 -88.5976 -39.1002 -143.904 -74.7147 -226.927 108.134 -96.6022 90.8898 75.4692 GPRESSURE: 265200 -10.7915 73.1199 -222.963 -105.402 -196.424 103.548 -57.1832 42.3621 79.5249 PRESSAVG: 265200 35.0816 15.5826 -124.446 -29.1248 -60.7573 138.34 -77.4956 172.72 25.9122 GPRESSAVG: 265200 33.7444 26.9491 -124.588 -37.2026 -57.4009 143.405 -78.6952 178.737 23.741 TIMING: 265200 CPU: 804.337, 0.00294979/step Wall: 804.337, 0.00294979/step, 0.192392 hours remaining, 207.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 265200 755.7292 2031.5863 1995.3181 114.5077 -205947.4101 17729.1954 115.1511 0.0000 34034.8982 -149171.0241 297.2352 -183205.9223 -149077.2932 298.3551 -80.0184 -42.5636 557281.6370 0.0788 0.0282 PRESSURE: 265240 -230.413 -4.22985 -24.4827 9.49579 56.5959 130.241 3.17487 117.395 5.83561 GPRESSURE: 265240 -135.861 -33.4382 -133.236 -23.4697 30.2144 82.333 -2.09475 97.2366 50.2367 PRESSAVG: 265240 -64.4878 94.4051 -77.5291 77.924 43.4931 -75.6304 -45.9905 -101.884 67.6928 GPRESSAVG: 265240 -58.3253 82.3685 -72.3575 73.5774 37.9441 -67.9744 -51.0073 -107.013 67.6394 TIMING: 265240 CPU: 804.455, 0.00294419/step Wall: 804.455, 0.00294419/step, 0.191994 hours remaining, 207.316406 MB of memory in use. ENERGY: 265240 715.0073 2075.5838 1963.5037 112.0524 -206200.9372 17825.6505 107.1169 0.0000 34216.0325 -149185.9902 298.8171 -183402.0227 -149077.8835 297.5057 -55.9938 -18.4699 557650.4525 15.5660 15.7527 PRESSURE: 265280 -172.721 174.683 -120.596 203.76 43.5457 -65.671 -34.2462 -127.739 -77.1198 GPRESSURE: 265280 -165.259 105.654 -179.743 318.58 69.0983 -26.7601 34.6215 -136.523 -18.5723 PRESSAVG: 265280 -127.056 -17.6293 -39.7609 9.79247 170.089 68.8969 20.3872 20.2154 -34.8599 GPRESSAVG: 265280 -131.631 -10.3574 -45.7703 20.4107 171.848 64.1757 32.3364 21.5285 -34.048 TIMING: 265280 CPU: 804.571, 0.00290053/step Wall: 804.571, 0.00290053/step, 0.189115 hours remaining, 207.316406 MB of memory in use. ENERGY: 265280 763.8232 2003.1452 1968.4111 102.4200 -206100.5568 17734.1900 116.0423 0.0000 34227.8876 -149184.6372 298.9207 -183412.5249 -149085.2136 298.1767 -68.7652 -38.2443 558068.9201 2.7245 2.0564 PRESSURE: 265320 -198.955 10.2335 -150.316 30.8127 542.108 -14.9123 -22.9991 12.5705 -258.222 GPRESSURE: 265320 -144.43 10.0363 -143.347 28.4269 577.736 21.593 14.9835 -25.943 -254.655 PRESSAVG: 265320 -100.056 -0.812004 -67.5706 13.7625 217.39 29.8214 44.2453 23.1221 -250.226 GPRESSAVG: 265320 -99.4215 0.66976 -80.2896 9.04384 219.096 36.6297 52.2945 18.3721 -253.58 TIMING: 265320 CPU: 804.688, 0.00292458/step Wall: 804.688, 0.00292458/step, 0.19065 hours remaining, 207.316406 MB of memory in use. ENERGY: 265320 728.3545 2004.1778 1997.6563 112.8533 -206334.3215 17963.3010 123.5793 0.0000 34166.2929 -149238.1064 298.3827 -183404.3992 -149143.6702 297.9913 28.3101 59.5505 557229.3199 -44.2975 -44.6349 PRESSURE: 265360 -177.318 -20.3918 -24.4062 -14.7872 -192.589 153.604 69.3293 168.003 -282.66 GPRESSURE: 265360 -143.178 63.6772 -27.9482 -79.0293 -233.021 150.672 45.6088 76.4725 -182.228 PRESSAVG: 265360 -142.748 -45.2588 -60.9222 -30.189 163.698 2.07445 34.9991 12.0056 -34.5036 GPRESSAVG: 265360 -144.906 -45.381 -54.0081 -26.5035 162.59 -14.3374 19.2018 22.9388 -31.3636 TIMING: 265360 CPU: 804.803, 0.00288982/step Wall: 804.803, 0.00288981/step, 0.188352 hours remaining, 207.316406 MB of memory in use. ENERGY: 265360 752.2197 2068.6274 1985.5972 117.2873 -206283.0878 17727.8095 122.7280 0.0000 34244.1138 -149264.7048 299.0624 -183508.8186 -149170.1385 298.7910 -217.5225 -186.1421 557410.1564 -4.5179 -4.5596 PRESSURE: 265400 45.191 92.272 -132.928 167.617 -43.9431 -96.0461 -67.1892 -65.5955 -198.313 GPRESSURE: 265400 103.829 25.5926 -93.7049 134.428 -21.4512 -136.849 -142.037 25.5905 -164.604 PRESSAVG: 265400 75.931 -35.7871 -198.665 7.48202 -74.8881 9.55807 -100.853 29.7 48.5574 GPRESSAVG: 265400 74.5077 -36.2447 -193.303 2.73363 -77.2042 25.1429 -101.297 17.3979 51.6523 TIMING: 265400 CPU: 804.919, 0.00289151/step Wall: 804.919, 0.00289151/step, 0.18843 hours remaining, 207.316406 MB of memory in use. ENERGY: 265400 728.3732 2041.6486 1970.2886 109.4939 -206115.8654 17708.9351 118.3502 0.0000 34109.3630 -149329.4128 297.8856 -183438.7758 -149226.5335 298.5845 -65.6883 -27.4085 556648.3319 16.5334 16.3186 PRESSURE: 265440 121.935 -69.6562 1.36017 42.1161 100.074 160.022 83.9836 155.312 250.72 GPRESSURE: 265440 176.27 -3.96254 12.6739 77.2238 80.1883 148.252 26.5549 154.991 294.358 PRESSAVG: 265440 71.8133 -22.6924 -145.733 69.6389 20.8461 56.7212 -75.2976 68.9732 -87.2601 GPRESSAVG: 265440 74.3167 -16.735 -150.721 68.1126 22.8487 51.5164 -60.6331 82.1491 -91.7551 TIMING: 265440 CPU: 805.036, 0.00292722/step Wall: 805.036, 0.00292722/step, 0.190724 hours remaining, 207.316406 MB of memory in use. ENERGY: 265440 745.4290 2063.1851 1976.0368 109.4514 -206437.3877 18011.2244 113.4271 0.0000 34056.2725 -149362.3616 297.4219 -183418.6340 -149270.9604 298.7867 157.5761 183.6054 554964.2759 1.7997 1.8034 PRESSURE: 265480 251.73 -183.447 -60.1924 -58.3284 91.417 -148.422 -18.9538 -122.553 135.205 GPRESSURE: 265480 293.07 -152.81 -82.9729 5.20767 144.856 -71.8462 -60.5124 -162.041 131.095 PRESSAVG: 265480 2.63692 -132.79 -80.8296 4.79064 -36.7837 49.6384 -21.3686 64.6544 38.0556 GPRESSAVG: 265480 3.12468 -133.352 -80.8559 12.6767 -38.9311 43.62 -32.9123 63.6846 39.2561 TIMING: 265480 CPU: 805.153, 0.0029205/step Wall: 805.153, 0.0029205/step, 0.190254 hours remaining, 207.316406 MB of memory in use. ENERGY: 265480 709.8539 2013.7310 1956.3660 115.1162 -206315.4141 17963.9681 126.7697 0.0000 33960.9006 -149468.7086 296.5890 -183429.6092 -149371.5321 297.8131 159.4506 189.6734 556330.4276 1.3029 1.1499 PRESSURE: 265520 -40.0115 16.7485 -19.7246 34.5886 -94.1158 55.7 -46.3485 68.6216 -322.602 GPRESSURE: 265520 45.1713 -11.4133 -20.6713 46.3372 -102.104 62.8289 -80.7975 76.4802 -294.757 PRESSAVG: 265520 25.2743 42.1534 -36.2809 102.467 -87.0748 31.7636 -27.6112 62.8652 -19.5927 GPRESSAVG: 265520 22.3753 38.008 -32.7717 97.9388 -85.8549 37.7846 -34.9497 54.3904 -16.0051 TIMING: 265520 CPU: 805.27, 0.00291373/step Wall: 805.27, 0.00291373/step, 0.189781 hours remaining, 207.316406 MB of memory in use. ENERGY: 265520 788.6406 2004.8138 1975.8454 111.7004 -206413.7537 17874.4215 123.4596 0.0000 34044.8110 -149490.0615 297.3218 -183534.8725 -149394.6163 298.0103 -152.2430 -117.2301 555969.0581 -27.1310 -26.4949 PRESSURE: 265560 21.2899 51.6823 -100.943 0.0386251 -142.411 -298.289 -133.305 -288.068 -94.9879 GPRESSURE: 265560 28.7809 18.0765 -42.246 91.256 -68.8917 -198.806 -144.013 -277.498 -80.9873 PRESSAVG: 265560 -25.5213 -26.4553 7.13947 -37.9615 116.667 -57.0929 -24.6394 -68.7753 -38.1846 GPRESSAVG: 265560 -18.4976 -21.645 7.2077 -44.8104 113.302 -59.7092 -17.8168 -63.5388 -41.1566 TIMING: 265560 CPU: 805.385, 0.00289784/step Wall: 805.385, 0.00289784/step, 0.188714 hours remaining, 207.316406 MB of memory in use. ENERGY: 265560 727.7925 2100.4127 1973.6837 112.0841 -206691.6065 17931.9719 127.2872 0.0000 34316.0274 -149402.3470 299.6904 -183718.3743 -149309.2207 299.0431 -72.0363 -40.3660 556602.4501 17.6536 17.8825 PRESSURE: 265600 -6.75493 -47.363 68.0165 -155.463 -33.3828 -46.8411 27.0748 -7.28969 97.4238 GPRESSURE: 265600 30.3616 -12.8067 48.0049 -160.234 -2.99289 -79.9715 59.5553 -9.81415 133.462 PRESSAVG: 265600 76.7995 62.7584 45.9133 -28.1196 -110.891 -178.691 6.38265 -144.348 -20.784 GPRESSAVG: 265600 75.2202 54.5124 50.2717 -22.7148 -102.958 -171.119 3.04493 -151.822 -26.6165 TIMING: 265600 CPU: 805.502, 0.00291557/step Wall: 805.502, 0.00291557/step, 0.189836 hours remaining, 207.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 265600 742.9499 2034.0094 1976.7151 109.1674 -206503.6627 17808.1028 126.2661 0.0000 34274.7401 -149431.7119 299.3298 -183706.4520 -149337.2648 298.9911 19.0954 53.6102 556396.5590 -18.2917 -18.1180 PRESSURE: 265640 -135.853 15.4408 280.417 -70.4521 -232.714 -156.025 262.753 -125.412 100.199 GPRESSURE: 265640 -131.022 28.7549 283.495 -58.8972 -181.518 -139.321 258.544 -94.0337 134.645 PRESSAVG: 265640 -37.1384 40.4478 183.838 -66.6734 -56.8178 -46.8822 155.193 -17.3842 17.9256 GPRESSAVG: 265640 -37.2907 40.2756 181.451 -68.5661 -63.1389 -54.173 153.681 -16.5834 23.0501 TIMING: 265640 CPU: 805.618, 0.00289815/step Wall: 805.618, 0.00289815/step, 0.18867 hours remaining, 207.316406 MB of memory in use. ENERGY: 265640 719.2574 2065.3415 1983.8813 132.6771 -206250.8063 17685.2999 119.2691 0.0000 34113.3524 -149431.7276 297.9204 -183545.0800 -149335.4511 298.3142 -89.4558 -59.2984 556858.9416 -25.3435 -25.7932 PRESSURE: 265680 -71.0955 -72.7211 189.151 -125.537 7.16125 -60.2513 156.557 -29.7666 -156.297 GPRESSURE: 265680 -76.9066 -67.0406 255.683 -138.398 79.8169 -105.075 80.5257 -2.31165 -109.589 PRESSAVG: 265680 -33.1054 20.6241 171.462 -37.2982 -22.4562 -14.8291 142.264 15.506 22.0473 GPRESSAVG: 265680 -35.1115 9.19643 167.284 -37.8286 -19.6876 -20.1479 154.169 20.9525 19.7544 TIMING: 265680 CPU: 805.735, 0.00291951/step Wall: 805.735, 0.00291951/step, 0.190028 hours remaining, 207.316406 MB of memory in use. ENERGY: 265680 772.3245 2109.0683 1967.2027 125.3731 -206589.2538 17966.1512 106.1617 0.0000 34063.3755 -149479.5968 297.4839 -183542.9723 -149389.4345 298.7397 -73.4103 -35.5595 556434.4886 -11.1714 -11.6815 PRESSURE: 265720 -15.6612 -146.57 28.73 -162.238 2.30449 -168.167 48.1154 -141.053 -203.895 GPRESSURE: 265720 27.75 -106.006 65.9795 -159.082 11.3344 -170.142 33.0681 -87.0906 -147.147 PRESSAVG: 265720 61.4813 -55.216 88.3522 -97.3878 74.8153 -82.0541 84.7202 -48.1209 55.1991 GPRESSAVG: 265720 62.5506 -50.1118 83.9829 -91.4235 70.7059 -81.4725 82.442 -45.3871 60.1916 TIMING: 265720 CPU: 805.85, 0.00288374/step Wall: 805.85, 0.00288374/step, 0.187667 hours remaining, 207.316406 MB of memory in use. ENERGY: 265720 714.2748 2061.7770 1979.6100 107.4377 -206336.1249 17809.7380 105.4777 0.0000 34108.5517 -149449.2580 297.8785 -183557.8097 -149345.2917 297.6514 -72.4174 -36.0208 556541.8118 63.8319 64.4827 PRESSURE: 265760 -278.563 152.323 99.1524 173.855 -160.517 33.6354 96.2949 7.08725 -172.557 GPRESSURE: 265760 -279.894 104.503 139.421 131.793 -88.5487 -33.3574 29.748 23.4372 -148.253 PRESSAVG: 265760 -11.8678 -63.6063 44.6203 -62.9574 -5.54482 -26.99 48.1219 -29.8265 20.6083 GPRESSAVG: 265760 -19.0617 -57.574 41.2828 -61.6393 0.713958 -22.2666 49.4916 -35.4926 21.022 TIMING: 265760 CPU: 805.965, 0.00287897/step Wall: 805.965, 0.00287896/step, 0.187325 hours remaining, 207.316406 MB of memory in use. ENERGY: 265760 730.2442 2095.9083 1980.4719 121.8443 -206524.2014 17890.0406 111.7337 0.0000 34117.3396 -149476.6189 297.9552 -183593.9585 -149382.9377 298.2702 -203.8792 -172.2317 556954.1437 1.0653 0.8914 PRESSURE: 265800 -4.33257 -39.247 33.5994 5.98981 188.868 15.1834 115.419 -18.14 -326.021 GPRESSURE: 265800 94.4473 -10.957 -16.8933 -5.66278 184.313 14.139 67.7142 -42.235 -312.47 PRESSAVG: 265800 -108.445 0.0134071 47.3871 34.8596 139.711 9.67417 84.7176 -24.1862 -32.989 GPRESSAVG: 265800 -100.51 -5.72239 53.1203 31.6144 136.612 1.29163 74.8411 -19.5885 -37.0699 TIMING: 265800 CPU: 806.08, 0.00286129/step Wall: 806.08, 0.00286129/step, 0.186143 hours remaining, 207.316406 MB of memory in use. ENERGY: 265800 751.3371 2049.9249 1992.2587 111.9832 -206550.0768 18148.7684 115.6673 0.0000 33966.9154 -149413.2218 296.6415 -183380.1372 -149318.7956 297.9626 -47.1619 -11.2366 556505.1261 -0.5740 -0.3227 PRESSURE: 265840 99.6108 -47.6775 116.34 45.2021 -113.037 149.286 72.3007 100.209 -244.946 GPRESSURE: 265840 93.5032 -2.82507 63.7244 42.6024 -34.0872 244.084 87.7381 64.1555 -222.89 PRESSAVG: 265840 -10.2945 -93.081 78.8094 -26.4944 125.881 91.1848 109.617 48.8496 -151.504 GPRESSAVG: 265840 -7.46958 -84.4254 78.497 -30.0121 122.663 96.7415 118.823 37.4507 -151.217 TIMING: 265840 CPU: 806.195, 0.00287844/step Wall: 806.195, 0.00287844/step, 0.187227 hours remaining, 207.316406 MB of memory in use. ENERGY: 265840 693.6195 2106.6203 1986.0854 112.9072 -206633.4115 17902.3602 122.2161 0.0000 34278.2573 -149431.3456 299.3605 -183709.6029 -149331.3512 298.2002 -86.1243 -54.4915 556339.7604 -11.9726 -12.0076 PRESSURE: 265880 -60.9091 -46.8855 -174.938 44.437 -36.7566 141.201 -185.71 98.9319 -216.946 GPRESSURE: 265880 -69.4195 -28.7752 -182.707 19.1039 -10.2198 187.679 -161.014 67.5093 -144.788 PRESSAVG: 265880 75.2878 -56.9611 11.7803 44.982 74.6381 101.226 -26.3223 52.8852 -226.507 GPRESSAVG: 265880 68.081 -58.8787 10.9715 47.6048 78.358 107.209 -26.147 52.3531 -223.66 TIMING: 265880 CPU: 806.31, 0.00288483/step Wall: 806.31, 0.00288483/step, 0.18761 hours remaining, 207.316406 MB of memory in use. ENERGY: 265880 733.8732 2080.5974 1970.6187 126.3400 -206258.4955 17861.9160 117.0419 0.0000 33940.8525 -149427.2559 296.4139 -183368.1083 -149330.1499 297.6989 -104.8704 -74.8089 556730.3177 -25.5270 -25.7402 PRESSURE: 265920 29.9266 -147.14 -115.164 -40.6759 46.3659 51.9715 -22.3712 104.919 20.5929 GPRESSURE: 265920 56.2771 -125.192 -123.709 -125.25 156.801 114.636 58.2155 103.232 -13.5228 PRESSAVG: 265920 -24.7385 -70.1872 -60.472 18.1484 90.9528 30.5766 -23.3252 46.7388 15.8 GPRESSAVG: 265920 -18.0959 -62.2235 -42.2107 13.1576 87.2114 18.4239 -33.4729 47.5276 13.9617 TIMING: 265920 CPU: 806.425, 0.00287927/step Wall: 806.425, 0.00287927/step, 0.187217 hours remaining, 207.316406 MB of memory in use. ENERGY: 265920 744.5245 2102.6788 1993.6747 119.8496 -206490.6058 18011.9889 112.3661 0.0000 33966.8402 -149438.6831 296.6409 -183405.5232 -149346.9989 297.7600 32.2951 66.5183 556483.8126 27.3381 27.6924 PRESSURE: 265960 -107.579 27.4283 -77.6969 104.623 -51.8268 22.6171 124.216 131.792 34.6888 GPRESSURE: 265960 -49.0241 -78.1786 -43.434 130.862 -97.0539 1.0888 118.618 109.39 129.399 PRESSAVG: 265960 -22.0734 -118.969 -42.1026 -8.05526 116.834 24.5873 116.401 86.5573 12.9097 GPRESSAVG: 265960 -26.6881 -129.41 -59.6611 3.60559 118.905 21.1985 120.232 90.6904 15.9198 TIMING: 265960 CPU: 806.542, 0.00290325/step Wall: 806.542, 0.00290325/step, 0.188743 hours remaining, 207.316406 MB of memory in use. ENERGY: 265960 755.2457 2087.6584 1959.8158 117.3293 -206460.2718 17920.1024 115.3026 0.0000 34106.6433 -149398.1743 297.8618 -183504.8176 -149302.2489 297.3952 -41.5724 -5.5598 556786.1885 35.8902 36.0454 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 266000 WRITING COORDINATES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART COORDINATES PRESSURE: 266000 48.1798 -41.7084 -95.2542 14.8967 -4.03564 -214.568 113.003 15.6948 22.7885 GPRESSURE: 266000 84.9242 -89.2676 -95.6526 13.8923 -15.7969 -231.44 82.2216 28.1727 102.713 PRESSAVG: 266000 144.575 18.1182 -41.4073 77.053 -153.131 -74.8315 162.624 97.5289 15.2146 GPRESSAVG: 266000 145.47 28.1551 -44.589 65.7972 -152.854 -69.8576 179.076 97.3497 13.4027 TIMING: 266000 CPU: 806.747, 0.0051439/step Wall: 806.747, 0.00514389/step, 0.334353 hours remaining, 207.316406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 266000 738.0388 2106.3511 1994.2680 106.6626 -206336.9946 17898.9093 123.4952 0.0000 33973.9198 -149395.3498 296.7027 -183369.2696 -149305.8833 297.9214 22.3109 57.2803 557079.6150 2.2196 2.0060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 266000 WRITING VELOCITIES TO RESTART FILE AT STEP 266000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 266040 38.0274 -8.44694 -379.184 -32.0478 -37.9987 -395.144 -162.746 -224.482 -102.871 GPRESSURE: 266040 63.8242 -5.7208 -369.654 -59.4877 -55.047 -385.644 -149.848 -213.126 -5.49396 PRESSAVG: 266040 8.79226 49.3299 -184.735 65.8522 6.67817 -288.248 25.4405 -84.4423 -53.0345 GPRESSAVG: 266040 -2.0561 39.051 -175.296 63.306 13.4105 -280.254 9.87895 -75.546 -49.4322 TIMING: 266040 CPU: 806.896, 0.00372215/step Wall: 806.896, 0.00372215/step, 0.241899 hours remaining, 207.316406 MB of memory in use. ENERGY: 266040 742.6844 2064.7394 1961.0845 117.6387 -206392.2368 17877.3765 120.4144 0.0000 34244.9866 -149263.3124 299.0700 -183508.2990 -149168.6926 298.3933 -34.2807 1.0944 556963.8686 -12.5214 -12.6926 PRESSURE: 266080 -49.2085 -41.8834 -212.324 -8.55546 67.1939 -238.522 -132.96 -130.106 -36.9489 GPRESSURE: 266080 32.0909 -48.7739 -190.129 16.9425 76.3209 -187.16 -119.76 -164.123 -29.1396 PRESSAVG: 266080 -25.6054 -15.5228 -234.322 -15.9652 9.70487 -322.27 -86.2306 -163.286 3.83518 GPRESSAVG: 266080 -15.1086 -10.643 -238.937 -6.57461 -1.74829 -322.173 -88.2663 -168.068 4.12546 TIMING: 266080 CPU: 807.012, 0.0029005/step Wall: 807.012, 0.0029005/step, 0.188468 hours remaining, 207.316406 MB of memory in use. ENERGY: 266080 774.6425 2071.3710 1982.6980 107.1484 -206473.9876 17921.1382 115.9455 0.0000 34227.9076 -149273.1364 298.9208 -183501.0440 -149186.4120 298.5266 -6.3212 26.4241 557130.8304 -4.0218 -4.2438 PRESSURE: 266120 76.8725 -51.4651 10.6859 -67.9906 176.578 73.1171 -9.34523 36.3058 172.451 GPRESSURE: 266120 134.6 -37.5916 -13.2008 -42.0881 190.87 88.3504 72.8225 107.357 210.394 PRESSAVG: 266120 3.42462 -33.7872 -137.31 -13.6446 -10.0157 -103.462 -112.081 -64.6652 -51.1632 GPRESSAVG: 266120 1.23622 -27.4436 -148.505 -17.8316 -3.44053 -113.745 -97.6357 -55.8238 -55.16 TIMING: 266120 CPU: 807.129, 0.00291726/step Wall: 807.129, 0.00291726/step, 0.189524 hours remaining, 207.316406 MB of memory in use. ENERGY: 266120 779.8147 2016.2856 1972.6836 113.8168 -206790.3432 18280.9035 125.0951 0.0000 34102.4877 -149399.2562 297.8255 -183501.7439 -149309.8172 297.6104 141.9673 178.6210 556959.0747 -19.2514 -19.1214 PRESSURE: 266160 37.3992 22.5581 20.28 -41.4583 330.009 -184.133 -33.2693 -291.672 83.3664 GPRESSURE: 266160 63.8293 7.08094 -22.7073 -92.0308 340.069 -153.002 -64.7155 -389.946 147.087 PRESSAVG: 266160 44.3077 26.0894 12.8063 -21.9772 141.365 -140.789 -38.273 -211.197 -21.8368 GPRESSAVG: 266160 46.8467 25.8432 15.0198 -26.2141 135.736 -133.504 -42.4878 -210.391 -17.4383 TIMING: 266160 CPU: 807.245, 0.00290136/step Wall: 807.245, 0.00290135/step, 0.188459 hours remaining, 207.316406 MB of memory in use. ENERGY: 266160 747.4022 2068.8294 1967.5708 104.7980 -206857.9438 18316.0190 112.0761 0.0000 34160.4295 -149380.8188 298.3315 -183541.2483 -149295.4717 297.4677 150.2581 183.6617 555947.8003 54.6121 55.0480 PRESSURE: 266200 -151.107 -1.1311 37.961 -91.156 34.0502 -74.8568 -39.755 -193.934 -263.182 GPRESSURE: 266200 -102.936 -42.6595 24.957 -115.656 36.9432 -7.14158 -6.15654 -152.458 -204.752 PRESSAVG: 266200 -32.2259 -20.3772 0.61808 -100.128 38.8765 -54.8809 -47.5265 -178.825 -181.815 GPRESSAVG: 266200 -30.7982 -23.2974 6.3455 -85.7884 40.7375 -56.0166 -57.7641 -189.127 -186.204 TIMING: 266200 CPU: 807.359, 0.00285768/step Wall: 807.359, 0.00285768/step, 0.18559 hours remaining, 207.523438 MB of memory in use. ENERGY: 266200 736.0274 2012.5777 1993.0367 107.0193 -206482.0617 17910.1863 107.7642 0.0000 34244.3376 -149371.1124 299.0643 -183615.4500 -149275.1400 297.8437 -126.7461 -90.2483 557148.5715 -58.3881 -58.7549 PRESSURE: 266240 340.16 -17.3723 -33.2151 -115.438 457.985 92.7895 -65.5538 -37.7862 42.26 GPRESSURE: 266240 365.818 20.684 -24.2676 -191.227 447.976 99.1336 -95.0704 -67.7899 120.459 PRESSAVG: 266240 -6.78275 57.205 113.125 -43.041 78.5223 64.083 43.3028 -46.5631 -167.963 GPRESSAVG: 266240 -12.3586 55.2884 111.675 -55.9476 81.8079 63.6187 45.2677 -48.1464 -167.328 TIMING: 266240 CPU: 807.475, 0.00289054/step Wall: 807.475, 0.00289054/step, 0.187692 hours remaining, 207.523438 MB of memory in use. ENERGY: 266240 721.8693 2087.3158 1971.5448 119.0789 -206844.1477 18237.4095 110.9330 0.0000 34166.1903 -149429.8061 298.3818 -183595.9964 -149344.7585 298.2285 280.1349 311.4177 556240.7932 -32.0745 -32.6264 PRESSURE: 266280 92.3741 56.9235 -22.6279 -80.9649 -181.577 116.891 -3.3826 26.1108 161.363 GPRESSURE: 266280 82.5348 92.8003 -115.922 -131.185 -130.963 181.541 -30.3674 -22.1892 221.712 PRESSAVG: 266280 263.419 37.9839 4.27283 -69.7702 -1.91367 22.7938 16.5721 -95.2592 -68.9925 GPRESSAVG: 266280 257.67 41.5131 6.18076 -69.8458 -3.63958 24.5979 21.4102 -90.6307 -61.9851 TIMING: 266280 CPU: 807.59, 0.00287023/step Wall: 807.59, 0.00287023/step, 0.186342 hours remaining, 207.523438 MB of memory in use. ENERGY: 266280 736.6943 2034.0057 1987.1348 106.8279 -206570.2790 18039.0702 113.4365 0.0000 34150.8345 -149402.2752 298.2477 -183553.1097 -149309.7222 298.8524 24.0533 57.7614 556193.9458 64.1710 64.0150 PRESSURE: 266320 -29.5866 -34.9262 132.82 -197.554 41.2112 -93.5456 160.03 -125.022 -142.19 GPRESSURE: 266320 24.9178 -37.9076 217.732 -221.06 24.3531 -127.651 123.44 -68.1664 -80.248 PRESSAVG: 266320 -24.7702 59.2508 -24.7665 -93.9002 -31.2241 7.12347 -15.3534 -61.5351 1.74829 GPRESSAVG: 266320 -19.6762 54.0522 -25.3648 -91.8838 -33.6094 2.11405 -15.4468 -57.2865 0.516958 TIMING: 266320 CPU: 807.704, 0.00285836/step Wall: 807.704, 0.00285835/step, 0.185539 hours remaining, 207.523438 MB of memory in use. ENERGY: 266320 752.0363 1981.1410 1996.4760 127.2682 -206350.8439 17938.8066 123.3110 0.0000 34080.5714 -149351.2335 297.6341 -183431.8049 -149259.3795 297.1657 -43.5219 -10.3257 556747.7868 -18.0820 -17.5895 PRESSURE: 266360 292.397 108.156 -32.5475 22.9669 134.021 123.138 9.92317 177.512 162.46 GPRESSURE: 266360 360.055 101.945 -25.5801 86.1651 130.134 138.376 32.3457 151.039 200.536 PRESSAVG: 266360 1.09348 21.8414 52.5923 -107.884 -59.6538 -70.4431 90.6867 -59.6882 7.46034 GPRESSAVG: 266360 8.31884 24.2149 58.3545 -102.978 -63.522 -64.7787 82.4598 -71.2951 3.30786 TIMING: 266360 CPU: 807.819, 0.0028796/step Wall: 807.819, 0.0028796/step, 0.186886 hours remaining, 207.523438 MB of memory in use. ENERGY: 266360 769.9270 2073.2527 1984.2392 121.6003 -206423.5225 18252.5811 116.7973 0.0000 33746.6042 -149358.5205 294.7175 -183105.1247 -149261.6996 297.3665 196.2925 230.2414 556861.8946 -17.0333 -17.2984 PRESSURE: 266400 90.5403 -30.164 35.4796 -39.4959 -312.42 -64.6114 42.3391 101.682 21.8256 GPRESSURE: 266400 117.166 -104.328 -11.1283 14.0569 -276.008 -76.676 88.4421 70.6027 75.3139 PRESSAVG: 266400 168.558 23.3787 -144.822 -29.7038 -11.2601 3.77397 -109.551 119.4 101.152 GPRESSAVG: 266400 162.415 24.519 -151.004 -34.1125 -9.6899 1.12959 -103.617 128.678 107.185 TIMING: 266400 CPU: 807.936, 0.00292226/step Wall: 807.936, 0.00292226/step, 0.189622 hours remaining, 207.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 266400 731.9656 2084.0301 1983.3190 110.2886 -206569.7648 17871.0682 115.6344 0.0000 34358.4044 -149315.0545 300.0605 -183673.4589 -149225.1311 298.5067 -66.6848 -27.8425 556640.9253 86.1499 86.6366 PRESSURE: 266440 -141.413 84.9154 -108.095 154.572 -20.3727 33.2735 -67.2979 175.487 256.611 GPRESSURE: 266440 -65.1592 105.763 -129.966 20.1533 -31.1848 9.47862 78.5575 321.615 288.973 PRESSAVG: 266440 -97.0792 8.78125 -17.2514 57.7526 0.0681916 27.6165 -11.5861 184.985 121.353 GPRESSAVG: 266440 -92.5133 4.23293 -28.1795 61.5484 -3.55929 29.1928 0.583097 172.271 120.054 TIMING: 266440 CPU: 808.051, 0.00286196/step Wall: 808.051, 0.00286196/step, 0.185678 hours remaining, 207.523438 MB of memory in use. ENERGY: 266440 750.6737 2022.0647 1990.3628 102.7208 -206300.8451 17788.3446 108.2628 0.0000 34195.4349 -149342.9808 298.6372 -183538.4157 -149248.3777 299.0627 31.6084 64.2095 556826.1920 8.1139 7.9939 PRESSURE: 266480 23.1394 17.6714 -15.5003 89.7359 90.3533 24.0814 41.503 126.077 43.6151 GPRESSURE: 266480 104.275 45.2246 -10.1324 126.712 93.2297 63.5095 73.7172 140.934 74.1871 PRESSAVG: 266480 -130.849 -87.7728 -79.0846 -11.295 21.614 100.701 -7.52427 215.448 83.8583 GPRESSAVG: 266480 -132.494 -87.5231 -61.2352 -14.8432 26.9857 101.712 -29.5069 220.742 80.7019 TIMING: 266480 CPU: 808.167, 0.00291402/step Wall: 808.167, 0.00291402/step, 0.189023 hours remaining, 207.523438 MB of memory in use. ENERGY: 266480 763.2739 2034.8715 1990.8562 124.7616 -206364.3729 17919.7322 110.6884 0.0000 34093.6873 -149326.5017 297.7487 -183420.1890 -149229.0346 298.2110 52.3693 90.5639 556451.0664 -8.4588 -8.2688 PRESSURE: 266520 352.23 -30.2927 -126.242 71.4046 -81.9731 -7.25885 -116.992 93.7797 252.388 GPRESSURE: 266520 370.674 -115.861 -253.469 137.746 -78.4211 22.609 -60.2779 49.6672 315.467 PRESSAVG: 266520 30.4168 8.27793 -35.5361 93.2552 -41.7066 37.1298 -3.78725 151.266 58.0192 GPRESSAVG: 266520 30.3066 10.1341 -40.9052 93.9001 -40.4464 50.5566 1.29988 148.182 56.6095 TIMING: 266520 CPU: 808.284, 0.00291927/step Wall: 808.284, 0.00291927/step, 0.189331 hours remaining, 207.523438 MB of memory in use. ENERGY: 266520 736.1848 2071.2476 1975.1648 101.7965 -206787.0292 18118.2510 113.1731 0.0000 34263.8674 -149407.3440 299.2349 -183671.2114 -149295.1837 298.5617 174.2148 202.5734 555277.4950 15.5765 15.4899 PRESSURE: 266560 295.372 -110.551 -19.9645 -59.8794 248.24 -216.275 -45.5216 -169.817 92.0852 GPRESSURE: 266560 361.865 -120.475 -59.1136 -66.5291 225.856 -144.044 -78.8318 -119.473 158.497 PRESSAVG: 266560 84.0245 -40.6489 -38.8219 42.6121 -117.024 -78.8041 -50.5051 -5.82673 55.8149 GPRESSAVG: 266560 84.0164 -42.2447 -39.1251 36.9171 -117.724 -102.364 -47.7167 10.9866 57.2034 TIMING: 266560 CPU: 808.4, 0.00290646/step Wall: 808.4, 0.00290646/step, 0.188468 hours remaining, 207.523438 MB of memory in use. ENERGY: 266560 725.7061 2064.0678 1977.0777 104.8768 -206625.4609 18056.5329 115.2026 0.0000 34187.6115 -149394.3855 298.5689 -183581.9969 -149298.1811 298.8690 211.8992 248.7394 555476.9364 7.6052 7.8320 PRESSURE: 266600 79.2039 22.3532 13.202 -17.7327 -80.1871 -51.2418 -38.3308 -66.8842 -108.691 GPRESSURE: 266600 21.7173 49.3178 -38.0682 -30.2445 5.15736 -90.5889 -16.2643 -49.299 -39.0693 PRESSAVG: 266600 89.713 -94.0588 -134.84 -93.6051 10.7157 -38.0184 -178.474 -25.3216 -62.8906 GPRESSAVG: 266600 87.5886 -90.638 -135.99 -87.9775 18.2557 -22.6153 -177.63 -46.1256 -67.1173 TIMING: 266600 CPU: 808.517, 0.00291745/step Wall: 808.517, 0.00291745/step, 0.189148 hours remaining, 207.523438 MB of memory in use. ENERGY: 266600 760.4819 2077.1626 1995.2521 131.2062 -206488.9646 17858.7538 122.3924 0.0000 34230.2241 -149313.4915 298.9411 -183543.7156 -149213.6822 299.4401 -36.5579 -4.0649 555892.6801 12.5127 12.9090 PRESSURE: 266640 -113.423 72.2129 -37.6662 -18.0954 39.3818 153.443 -41.0942 -75.0856 105.532 GPRESSURE: 266640 -100.441 69.2136 -37.0102 -78.3946 63.6997 86.0598 -30.7288 -39.3515 172.641 PRESSAVG: 266640 57.6768 12.4941 -58.0569 -63.0796 14.4792 3.67244 -76.2929 -117.994 -100.521 GPRESSAVG: 266640 60.1841 16.1265 -58.365 -62.6552 9.55493 1.65761 -77.8685 -110.335 -97.5372 TIMING: 266640 CPU: 808.635, 0.00294125/step Wall: 808.635, 0.00294125/step, 0.190658 hours remaining, 207.523438 MB of memory in use. ENERGY: 266640 769.6998 2060.3661 1978.7762 119.0161 -205992.9388 17759.9812 124.3735 0.0000 33834.7210 -149346.0049 295.4870 -183180.7260 -149259.1056 297.8018 10.4972 45.2999 556518.0213 -9.4550 -9.2661 PRESSURE: 266680 105.497 -138.117 -14.7845 -178.544 -99.3317 172.284 -35.6574 -103.753 -156.16 GPRESSURE: 266680 64.7685 -111.034 -19.5063 -196.577 -18.0866 119.044 13.2179 -103.974 -94.6069 PRESSAVG: 266680 -148.718 33.3845 -17.6167 -28.6106 54.2587 44.3951 -39.0033 -235.543 209.936 GPRESSAVG: 266680 -151.116 28.0656 -14.0911 -25.9649 56.1493 49.1073 -38.9847 -243.224 208.853 TIMING: 266680 CPU: 808.751, 0.00291997/step Wall: 808.751, 0.00291997/step, 0.189246 hours remaining, 207.523438 MB of memory in use. ENERGY: 266680 706.2866 2099.4045 1973.0114 113.4154 -206246.3212 17763.5460 113.0486 0.0000 34109.2126 -149368.3961 297.8842 -183477.6086 -149271.5500 298.4874 -49.9983 -15.9750 555932.4153 38.4922 37.9618 PRESSURE: 266720 -128.227 150.634 182.159 143.047 -229.18 67.703 146.486 -130.502 -189.304 GPRESSURE: 266720 -122.773 184.947 140.469 90.0527 -162.658 15.9723 177.565 -104.097 -153.097 PRESSAVG: 266720 -65.9549 152.475 65.7693 121.628 1.98484 66.8703 44.3231 -173.774 -13.545 GPRESSAVG: 266720 -62.87 152.528 52.0595 121.069 4.49384 52.9346 50.9965 -159.71 -19.3208 TIMING: 266720 CPU: 808.868, 0.0029085/step Wall: 808.868, 0.0029085/step, 0.188471 hours remaining, 207.523438 MB of memory in use. ENERGY: 266720 761.4725 2082.5956 1965.3252 106.5589 -206154.7090 17612.5827 105.0287 0.0000 34088.4830 -149432.6623 297.7032 -183521.1454 -149342.1325 299.0861 -182.2367 -146.1761 556242.0299 -25.8384 -25.8990 PRESSURE: 266760 140.26 91.8684 -51.6599 121.456 -181.349 -10.7801 -90.6076 -72.1292 -158.762 GPRESSURE: 266760 156.103 38.398 -127.975 101.41 -124.128 21.5549 -14.0141 -114.517 -132.183 PRESSAVG: 266760 64.2121 136.02 -10.8396 151.976 -28.6112 101.696 -47.5783 -20.6121 1.9748 GPRESSAVG: 266760 59.5543 134.315 -6.44661 155.647 -37.063 109.208 -49.1779 -21.6133 13.7586 TIMING: 266760 CPU: 808.983, 0.00288039/step Wall: 808.983, 0.00288039/step, 0.186618 hours remaining, 207.523438 MB of memory in use. ENERGY: 266760 726.8755 2059.7412 1978.6628 106.6250 -206412.7802 17890.6144 109.8172 0.0000 34047.2049 -149493.2392 297.3427 -183540.4441 -149404.9612 298.2078 -66.6172 -33.4029 556511.6117 12.5252 12.0833 PRESSURE: 266800 124.308 10.4134 88.5594 7.14881 15.8025 -73.5582 -51.6999 -18.2616 -6.72829 GPRESSURE: 266800 125.72 -44.4763 85.7714 68.0017 54.4004 -192.527 -2.97544 -22.4548 56.6619 PRESSAVG: 266800 -4.30218 32.0707 -14.3893 57.7357 137.489 -12.3548 -87.7448 -28.6742 -105.15 GPRESSAVG: 266800 -1.92932 32.9555 -13.8364 52.7494 137.882 -15.6965 -86.8748 -27.0085 -108.205 TIMING: 266800 CPU: 809.101, 0.00295019/step Wall: 809.101, 0.00295019/step, 0.191107 hours remaining, 207.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 266800 751.0611 2085.1560 2007.3566 118.2105 -206550.6116 17867.6350 111.8950 0.0000 34200.2479 -149409.0494 298.6793 -183609.2973 -149308.2653 298.0569 44.4607 78.9273 555631.8853 9.3459 9.2494 PRESSURE: 266840 9.20633 239.909 121.3 210.822 80.6628 -254.344 -41.8687 -33.3928 173.516 GPRESSURE: 266840 -14.077 280.171 146.323 165.769 112.642 -215.165 -47.8867 -68.1701 247.402 PRESSAVG: 266840 -2.12331 48.2717 241.736 30.1481 -65.6944 -258.627 64.8593 -109.007 88.4656 GPRESSAVG: 266840 -1.63581 48.0542 254.119 22.5809 -68.4221 -261.325 53.804 -102.119 90.4692 TIMING: 266840 CPU: 809.217, 0.00290487/step Wall: 809.217, 0.00290487/step, 0.188139 hours remaining, 207.523438 MB of memory in use. ENERGY: 266840 739.7717 2034.4850 1989.7960 111.6734 -206303.4014 17838.4724 110.0314 0.0000 34129.5577 -149349.6139 298.0619 -183479.1716 -149256.2268 298.3745 87.7951 115.3225 556201.6316 6.8826 6.8038 PRESSURE: 266880 -85.4178 154.168 10.0177 86.1909 65.394 -415.039 -51.5472 -83.5967 -126.547 GPRESSURE: 266880 -100.029 176.966 50.8334 112.375 119.013 -485.59 -102.39 -11.5202 -74.5585 PRESSAVG: 266880 17.7164 200.945 -4.77081 149.462 54.2442 -331.488 -118.364 -53.8089 26.6371 GPRESSAVG: 266880 17.562 199.584 -1.83042 157.968 57.3304 -330.036 -116.71 -57.6109 24.0238 TIMING: 266880 CPU: 809.336, 0.00296088/step Wall: 809.336, 0.00296088/step, 0.191733 hours remaining, 207.523438 MB of memory in use. ENERGY: 266880 774.2582 2083.9933 1956.0629 121.7387 -206129.3790 17781.4988 103.2472 0.0000 34007.0228 -149301.5571 296.9918 -183308.5799 -149208.6064 298.3853 -48.8570 -18.5250 556333.9781 32.8659 32.9721 PRESSURE: 266920 151.779 146.04 -63.0912 56.7667 22.3411 -114.581 -150.513 69.587 -143.867 GPRESSURE: 266920 171.28 145.036 -101.11 77.8216 51.4507 -116.258 -204.539 64.5712 -94.9804 PRESSAVG: 266920 -46.2547 177.692 -17.1802 87.8256 33.5517 -190.317 -92.2304 87.6849 -136.071 GPRESSAVG: 266920 -45.5531 178.08 -28.9581 90.9843 39.9046 -181.179 -82.9606 78.1801 -143.555 TIMING: 266920 CPU: 809.452, 0.00292146/step Wall: 809.452, 0.00292146/step, 0.189148 hours remaining, 207.523438 MB of memory in use. ENERGY: 266920 732.6595 2088.9884 1944.5268 117.5988 -205975.2793 17619.0321 110.5568 0.0000 33996.3976 -149365.5193 296.8990 -183361.9169 -149278.4942 297.2525 10.0844 42.5833 556425.6932 -49.5913 -49.7344 PRESSURE: 266960 -358.975 64.0937 -154.765 29.5561 221.486 56.7304 -170.754 91.5559 -155.262 GPRESSURE: 266960 -283.004 0.430672 -139.524 68.2246 243.108 28.324 -186.206 122.727 -164.354 PRESSAVG: 266960 59.3452 115.077 -60.9301 58.1362 99.864 8.4201 -108.364 105.245 17.3403 GPRESSAVG: 266960 58.5591 124.398 -55.8282 48.3787 88.352 -2.89766 -120.333 101.169 29.0013 TIMING: 266960 CPU: 809.569, 0.00291235/step Wall: 809.569, 0.00291235/step, 0.188526 hours remaining, 207.523438 MB of memory in use. ENERGY: 266960 743.4098 2030.3607 1970.9348 107.3444 -206470.5752 17808.0883 112.1773 0.0000 34335.0703 -149363.1896 299.8567 -183698.2599 -149260.3141 298.2854 -97.5837 -68.0830 555886.5444 58.8498 58.6374 PRESSURE: 267000 -144.044 36.1756 -125.047 65.436 -32.6808 81.3208 -72.4362 85.2973 -297.66 GPRESSURE: 267000 -83.6465 -44.4344 -107.506 45.0002 -36.7474 117.418 -97.3803 85.3788 -241.818 PRESSAVG: 267000 -103.556 -50.8225 22.6999 -49.6087 72.1405 78.8931 33.5995 93.7379 -56.3851 GPRESSAVG: 267000 -103.734 -63.8921 13.2543 -45.2869 77.2609 94.2231 38.0414 100.2 -59.8074 TIMING: 267000 CPU: 809.687, 0.00296459/step Wall: 809.687, 0.00296459/step, 0.191875 hours remaining, 207.523438 MB of memory in use. ENERGY: 267000 802.7884 2008.8659 1936.6908 117.4296 -206121.2364 17777.1949 103.4182 0.0000 34115.6855 -149259.1631 297.9408 -183374.8486 -149159.7868 298.1520 -158.1282 -120.7375 557057.1658 -29.2669 -28.7603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 267000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 267000 WRITING COORDINATES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 267000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 267040 -137.963 -112.636 -91.2358 -53.654 52.1813 59.9609 -59.9934 -4.7576 93.1765 GPRESSURE: 267040 -112.563 -105.358 -123.961 -43.8463 59.9046 -96.9202 -85.5345 -32.3383 157.714 PRESSAVG: 267040 -72.187 -53.1355 -133.517 -8.59925 9.35137 114.267 -84.674 87.8959 0.194744 GPRESSAVG: 267040 -64.5616 -48.2542 -127.885 -8.34748 11.8965 101.152 -83.9498 90.3831 -10.194 TIMING: 267040 CPU: 809.849, 0.00404174/step Wall: 809.849, 0.00404173/step, 0.261545 hours remaining, 207.523438 MB of memory in use. ENERGY: 267040 770.7487 1982.8375 1943.7271 107.1722 -206394.6499 17925.8579 107.7236 0.0000 34318.8450 -149237.7379 299.7150 -183556.5830 -149143.8346 299.0448 2.4648 35.0186 556354.1243 -20.8803 -20.9531 PRESSURE: 267080 -194.513 -22.9727 -213.51 -3.76429 -9.41141 15.3785 -169.485 -1.95081 -127.723 GPRESSURE: 267080 -166.429 -63.5059 -201.423 31.2338 36.2997 -19.5594 -208.426 -0.475072 -96.124 PRESSAVG: 267080 -33.1005 -14.5388 -75.1643 32.9537 76.0489 -0.909003 -33.7486 -42.8655 130.656 GPRESSAVG: 267080 -35.6811 -18.3957 -76.1591 32.9747 72.7721 1.46247 -31.9677 -48.1982 136.794 TIMING: 267080 CPU: 809.966, 0.00292656/step Wall: 809.966, 0.00292656/step, 0.189348 hours remaining, 207.523438 MB of memory in use. ENERGY: 267080 764.8417 2054.0747 1956.9521 106.5896 -205966.4500 17691.1255 106.0107 0.0000 34099.0503 -149187.8053 297.7955 -183286.8556 -149091.8540 298.9867 -110.5493 -75.4177 556118.6385 57.8683 57.9618 PRESSURE: 267120 121.652 -155.971 -43.0019 -180.45 -53.1442 -2.85437 -52.2591 -31.4856 41.6264 GPRESSURE: 267120 158.123 -61.8743 -11.917 -154.007 -18.3372 -16.2545 -106.968 -154.003 67.6476 PRESSAVG: 267120 45.3145 64.2888 -109.308 62.973 -49.2418 97.9495 -87.859 66.0023 -24.5242 GPRESSAVG: 267120 39.9942 63.3957 -113.679 67.4751 -47.9676 91.1265 -92.4063 64.3741 -20.9248 TIMING: 267120 CPU: 810.084, 0.0029535/step Wall: 810.084, 0.0029535/step, 0.191058 hours remaining, 207.523438 MB of memory in use. ENERGY: 267120 713.4853 2097.0812 1977.3346 126.2896 -206081.1728 17714.5495 113.7625 0.0000 34230.6531 -149108.0170 298.9448 -183338.6700 -149014.0299 298.8117 36.7112 69.1445 556600.6178 -9.4838 -9.6327 PRESSURE: 267160 -255.467 132.722 -96.3644 81.9287 -113.113 -97.9759 -90.0647 -170.746 -18.9401 GPRESSURE: 267160 -220.91 134.094 -74.5338 70.9369 -36.4239 -87.1758 -116.648 -98.6017 -20.348 PRESSAVG: 267160 -49.6604 64.406 -142.701 16.8188 -10.0601 -60.7707 -156.686 -102.988 79.7041 GPRESSAVG: 267160 -53.3533 66.8355 -138.473 3.23198 -7.77031 -58.8663 -149.963 -91.5037 80.324 TIMING: 267160 CPU: 810.204, 0.002981/step Wall: 810.204, 0.002981/step, 0.192804 hours remaining, 207.523438 MB of memory in use. ENERGY: 267160 712.2735 2021.7263 1983.8525 112.0972 -206050.8397 17546.7756 117.2757 0.0000 34287.6187 -149269.2200 299.4423 -183556.8387 -149175.1183 298.6604 -129.1734 -92.5607 556894.7254 6.6612 6.4001 PRESSURE: 267200 12.137 5.88205 50.3265 -83.5034 30.685 -100.446 92.5165 -128.677 -28.7146 GPRESSURE: 267200 56.8247 -50.5375 59.4406 -80.6744 75.8809 -53.3087 42.1509 -103.238 -4.02964 PRESSAVG: 267200 -70.6371 10.6503 -4.12884 -55.328 -7.13723 27.547 35.3254 -22.3596 -9.67771 GPRESSAVG: 267200 -64.5181 18.4546 10.9835 -44.3032 -10.3861 30.354 25.01 -26.7025 -10.9597 TIMING: 267200 CPU: 810.32, 0.00291879/step Wall: 810.32, 0.00291879/step, 0.188748 hours remaining, 207.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 267200 761.8090 2037.0521 1950.2331 109.6817 -206549.9220 17949.3454 119.5720 0.0000 34309.3066 -149312.9220 299.6317 -183622.2286 -149219.6134 297.5177 4.7024 42.8920 557283.0682 -29.1507 -28.6213 PRESSURE: 267240 214.482 81.898 68.5771 1.08419 161.318 121.123 28.1406 72.1887 52.8123 GPRESSURE: 267240 215.466 112.691 3.90443 16.711 268.419 176.725 57.0305 7.15014 32.1752 PRESSAVG: 267240 -28.0197 73.5865 30.4034 -13.8343 30.0442 -21.0859 37.9017 -58.0075 17.401 GPRESSAVG: 267240 -25.69 68.2631 17.6383 -12.5721 32.1628 -8.71882 48.4476 -61.5114 13.2238 TIMING: 267240 CPU: 810.437, 0.00290863/step Wall: 810.437, 0.00290863/step, 0.188059 hours remaining, 207.523438 MB of memory in use. ENERGY: 267240 719.3670 2051.0961 1966.1350 121.5886 -206410.6728 17929.9061 121.9732 0.0000 34184.1337 -149316.4731 298.5385 -183500.6068 -149218.6262 298.4913 142.8706 172.0201 557642.9750 6.4751 6.5655 PRESSURE: 267280 -143.414 -56.5018 35.6075 -109.938 56.0245 180.006 -43.4276 29.6988 61.0483 GPRESSURE: 267280 -64.9439 -95.5369 113.459 -24.4808 46.035 119.404 -69.8213 5.09182 81.0293 PRESSAVG: 267280 -20.1779 45.4317 -27.0137 -20.7928 79.6997 52.4862 -105.667 -54.7629 48.0336 GPRESSAVG: 267280 -26.7485 46.8623 -32.5491 -20.8164 79.2773 43.6156 -115.77 -57.3058 54.779 TIMING: 267280 CPU: 810.554, 0.00292822/step Wall: 810.554, 0.00292822/step, 0.189293 hours remaining, 207.523438 MB of memory in use. ENERGY: 267280 763.8661 2079.4840 1971.5102 125.0382 -206323.7665 17824.9242 128.1127 0.0000 34138.6006 -149292.2305 298.1409 -183430.8311 -149206.2710 298.7980 -8.7803 20.7068 557582.8187 35.8518 35.7693 PRESSURE: 267320 -272.652 204.742 193.767 150.812 -202.744 30.2386 94.7878 -195.182 -16.6669 GPRESSURE: 267320 -200.118 230.286 255.422 142.464 -167.149 -21.7797 70.4316 -174.335 -24.7689 PRESSAVG: 267320 -63.2768 59.5922 174.545 0.260283 -81.073 88.91 89.6922 -98.0764 117.464 GPRESSAVG: 267320 -58.4818 60.7564 160.678 -1.16876 -82.8077 86.892 101.533 -93.9827 114.768 TIMING: 267320 CPU: 810.671, 0.00293903/step Wall: 810.671, 0.00293903/step, 0.189959 hours remaining, 207.523438 MB of memory in use. ENERGY: 267320 702.0971 2085.2589 1953.2352 115.9739 -206227.7165 17694.0724 117.4777 0.0000 34327.6494 -149231.9519 299.7919 -183559.6013 -149138.0874 298.8114 -164.0211 -130.6787 557924.3600 -8.9621 -8.8404 PRESSURE: 267360 54.2208 60.9826 120.416 48.8167 -2.00703 54.7889 47.029 -44.5162 109.682 GPRESSURE: 267360 88.7251 65.1786 210.09 -4.96739 19.2789 99.9977 15.1527 -92.273 162.253 PRESSAVG: 267360 44.1407 12.4735 194.006 -25.3295 -49.8119 57.2183 99.1482 -104.693 102.233 GPRESSAVG: 267360 42.7831 1.51533 210.053 -28.224 -47.7023 59.855 85.5211 -111.244 104.062 TIMING: 267360 CPU: 810.788, 0.00290327/step Wall: 810.788, 0.00290327/step, 0.187616 hours remaining, 207.523438 MB of memory in use. ENERGY: 267360 729.3143 1995.5250 1940.4357 132.7903 -206519.9117 18027.6261 110.8187 0.0000 34344.1500 -149239.2518 299.9360 -183583.4017 -149141.3157 299.0753 53.9653 90.0856 556870.2527 32.1873 33.0476 PRESSURE: 267400 126.917 -60.2364 -101.14 -36.1242 -103.498 113.67 -84.0933 49.7186 150.477 GPRESSURE: 267400 134.231 -133.437 74.8184 -12.7691 -42.752 64.5892 -164.036 67.9469 187.392 PRESSAVG: 267400 -46.2742 -104.854 -0.997282 -96.9897 -9.5955 36.1277 -33.312 -40.9175 60.6627 GPRESSAVG: 267400 -45.5776 -103.086 -4.38422 -104.609 -7.83183 37.6896 -33.1226 -32.8502 57.5792 TIMING: 267400 CPU: 810.903, 0.0028944/step Wall: 810.903, 0.0028944/step, 0.18701 hours remaining, 207.523438 MB of memory in use. ENERGY: 267400 708.6280 2034.9007 1994.8513 120.9001 -206231.8879 18072.3815 120.2091 0.0000 34018.4335 -149161.5835 297.0914 -183180.0170 -149066.9591 298.3941 57.9654 92.9571 557541.6226 1.5977 1.3899 PRESSURE: 267440 -53.9566 12.1655 -173.349 78.2939 -122.548 -52.8306 44.8319 -23.2289 152.026 GPRESSURE: 267440 35.0552 -40.7066 -183.133 46.6416 -123.218 -36.9126 67.0997 -31.814 169.92 PRESSAVG: 267440 47.1823 -65.7497 -118.88 -13.4528 -29.1648 39.9951 2.20902 30.087 13.247 GPRESSAVG: 267440 41.351 -59.0374 -110.314 -8.16746 -24.6418 41.2736 0.585491 29.4946 15.1671 TIMING: 267440 CPU: 811.02, 0.00291364/step Wall: 811.02, 0.00291364/step, 0.188221 hours remaining, 207.523438 MB of memory in use. ENERGY: 267440 734.1584 2006.7493 1981.5259 110.5236 -206173.8173 17868.9406 112.6110 0.0000 34293.0678 -149066.2407 299.4899 -183359.3085 -148972.6357 298.5750 -8.1595 27.2523 556738.4555 10.4215 10.6255 PRESSURE: 267480 275.252 -1.1795 -141.277 46.915 -124.436 25.98 161.826 18.7688 178.323 GPRESSURE: 267480 239.57 -25.9259 -201.457 28.4002 -17.1039 43.2336 185.048 -23.8018 200.119 PRESSAVG: 267480 41.6221 -13.9188 -257.598 40.5205 -167.973 41.9843 20.4616 56.5994 71.4822 GPRESSAVG: 267480 45.9852 -18.7687 -266.38 48.9345 -166.759 44.4622 19.2667 58.079 67.183 TIMING: 267480 CPU: 811.136, 0.00289793/step Wall: 811.136, 0.00289793/step, 0.187174 hours remaining, 207.523438 MB of memory in use. ENERGY: 267480 729.9118 2006.9421 1983.1167 111.3090 -206575.6450 18118.3456 116.1204 0.0000 34476.8227 -149033.0769 301.0947 -183509.8995 -148942.8872 299.5838 109.7130 140.8616 556395.2637 -18.2896 -17.8635 PRESSURE: 267520 9.15917 21.8247 -91.2491 85.0965 -72.9943 123.342 48.8158 178.983 -149.764 GPRESSURE: 267520 19.6212 82.6461 -94.8347 36.5553 -7.25468 76.1694 87.3188 257.767 -123.887 PRESSAVG: 267520 111.339 -58.0433 -213.64 -6.16521 -28.1777 80.5539 11.6842 103.546 -44.867 GPRESSAVG: 267520 115.316 -49.5006 -206.55 -18.9448 -36.6133 84.8762 21.6489 90.9965 -39.733 TIMING: 267520 CPU: 811.253, 0.00292571/step Wall: 811.253, 0.00292571/step, 0.188936 hours remaining, 207.523438 MB of memory in use. ENERGY: 267520 721.1050 2022.9055 2016.8845 105.1425 -206307.7168 17942.4245 118.0933 0.0000 34308.1821 -149072.9794 299.6219 -183381.1615 -148983.8313 300.4269 -71.1996 -37.1735 557001.9567 12.7646 12.9899 PRESSURE: 267560 114.98 -146.845 73.726 -87.1819 -50.3608 -24.3303 52.2709 -1.73998 -53.068 GPRESSURE: 267560 138.286 -176.814 168.925 -122.401 -34.7646 27.0593 -18.8972 -34.7677 1.24003 PRESSAVG: 267560 10.784 -40.3645 32.3231 20.4242 42.1864 73.2664 77.9662 114.592 -79.6065 GPRESSAVG: 267560 9.57128 -45.6334 29.5901 21.2912 43.4018 70.0559 76.1049 124.912 -80.8387 TIMING: 267560 CPU: 811.37, 0.00293483/step Wall: 811.37, 0.00293483/step, 0.189492 hours remaining, 207.523438 MB of memory in use. ENERGY: 267560 723.2030 2042.5395 1984.2012 116.9590 -206262.3960 18084.9364 118.8754 0.0000 34071.6606 -149120.0208 297.5563 -183191.6814 -149019.9728 299.5693 3.8503 34.9206 558317.0831 -8.8787 -9.2885 PRESSURE: 267600 -87.6031 93.2134 -85.1625 72.4729 73.3884 149.279 -202.518 145.398 -127.066 GPRESSURE: 267600 -31.2469 108.288 -74.7308 81.6547 111.148 129.424 -187.485 165.414 -115.786 PRESSAVG: 267600 154.335 -35.4563 36.2504 -3.95584 43.8942 -10.2666 -38.2417 3.84375 -93.8283 GPRESSAVG: 267600 153.948 -35.9186 28.5343 9.71235 46.1141 -15.1575 -34.1506 12.2177 -94.6852 TIMING: 267600 CPU: 811.487, 0.00291302/step Wall: 811.487, 0.00291302/step, 0.188051 hours remaining, 207.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 267600 754.7719 2036.1879 1965.1252 123.8302 -206206.4408 17818.4112 111.5631 0.0000 34317.3675 -149079.1837 299.7021 -183396.5511 -148977.4698 299.0739 -47.0934 -11.9615 557422.4022 34.8002 35.1258 PRESSURE: 267640 -76.8528 138.392 98.3379 70.4685 91.4429 -88.7507 -37.9134 -138.326 153.489 GPRESSURE: 267640 -55.5374 112.371 114.019 64.129 158.297 -167.494 -94.286 -158.931 154.859 PRESSAVG: 267640 -161.095 23.9301 112.485 -25.6385 113.319 -61.5728 -22.3066 -95.0411 57.1712 GPRESSAVG: 267640 -156.92 22.6173 116.892 -36.249 113.396 -75.2283 -31.9935 -94.6926 52.5491 TIMING: 267640 CPU: 811.604, 0.00292795/step Wall: 811.604, 0.00292795/step, 0.188983 hours remaining, 207.523438 MB of memory in use. ENERGY: 267640 708.9456 2028.9999 1946.9430 120.4320 -206268.3759 18019.5019 118.8121 0.0000 34227.0007 -149097.7406 298.9129 -183324.7413 -149004.9348 299.3607 56.0265 85.8728 557415.4842 3.1318 3.0084 PRESSURE: 267680 176.295 297.617 68.1184 231.825 -5.43181 -33.0788 -4.81838 -56.1684 239.651 GPRESSURE: 267680 224.714 224.003 253.228 246.977 77.6625 -53.2354 -112.287 -13.7338 221.7 PRESSAVG: 267680 69.9487 114.516 60.762 38.4492 -57.0167 -84.7067 -49.5755 -129.112 125.329 GPRESSAVG: 267680 64.6892 117.761 63.4599 43.1663 -56.9596 -75.3055 -45.0578 -134.795 130.152 TIMING: 267680 CPU: 811.722, 0.00294397/step Wall: 811.722, 0.00294397/step, 0.189984 hours remaining, 207.523438 MB of memory in use. ENERGY: 267680 729.3711 2069.3274 1987.5609 100.8475 -206729.4440 18085.0889 125.4416 0.0000 34429.0063 -149202.8003 300.6771 -183631.8066 -149108.6917 299.1567 136.8381 174.6919 556440.4044 46.0871 45.9606 PRESSURE: 267720 67.9923 -4.69292 -15.8088 -18.7116 85.2313 -82.1952 24.8164 -74.761 -49.764 GPRESSURE: 267720 103.198 52.6461 -7.92929 -75.0343 73.89 -153.504 -102.911 -43.1212 16.7249 PRESSAVG: 267720 4.64328 73.1794 3.74402 34.4976 50.7067 -71.6922 -17.4285 -79.4059 17.8258 GPRESSAVG: 267720 4.28488 80.7504 -2.26969 27.1103 49.3284 -70.1762 -19.865 -79.0336 19.1007 TIMING: 267720 CPU: 811.84, 0.00295656/step Wall: 811.84, 0.00295656/step, 0.190764 hours remaining, 207.523438 MB of memory in use. ENERGY: 267720 792.8285 2083.4589 1962.5253 106.3675 -206303.0533 17836.6222 114.1478 0.0000 34208.5398 -149198.5632 298.7517 -183407.1031 -149101.8660 298.7772 34.4865 64.6044 556755.9575 24.3919 24.2380 PRESSURE: 267760 -64.4529 14.3486 -130.821 69.7356 133.143 150.781 -37.0973 116.657 -93.2273 GPRESSURE: 267760 -3.75635 17.7902 -67.3099 52.6957 145.799 107.374 -16.4365 110.173 -53.8015 PRESSAVG: 267760 41.6996 16.4615 -100.112 35.9392 55.0366 26.1619 -25.5709 13.6958 59.6619 GPRESSAVG: 267760 44.1174 5.38446 -90.108 43.1841 55.8372 25.5659 -19.8392 12.7765 57.6667 TIMING: 267760 CPU: 811.957, 0.00292176/step Wall: 811.957, 0.00292176/step, 0.188486 hours remaining, 207.523438 MB of memory in use. ENERGY: 267760 765.9016 2014.4051 1973.6252 126.5805 -206469.1022 18064.0331 118.2617 0.0000 34184.5881 -149221.7070 298.5425 -183406.2951 -149117.9858 299.0187 -8.1789 29.4136 556796.4335 52.1327 52.5404 PRESSURE: 267800 -18.3605 -101.307 -171.782 4.23349 -15.1147 149.201 18.6821 96.6232 180.413 GPRESSURE: 267800 21.2806 -101.48 -269.222 7.87476 43.4211 132.08 -70.1484 171.288 182.68 PRESSAVG: 267800 50.3879 -131.379 -102.55 -40.6577 117.729 132.522 55.7011 87.9056 -131.413 GPRESSAVG: 267800 48.5014 -131.309 -107.411 -37.9495 115.304 125.489 48.7037 100.919 -126.896 TIMING: 267800 CPU: 812.073, 0.00290839/step Wall: 812.073, 0.00290839/step, 0.187591 hours remaining, 207.523438 MB of memory in use. ENERGY: 267800 718.6589 2001.8440 2017.9615 123.1174 -206435.9516 17941.5696 116.9397 0.0000 34276.7454 -149239.1153 299.3473 -183515.8606 -149139.6124 298.6176 48.9793 82.4606 555826.7539 12.2346 12.3033 PRESSURE: 267840 138.377 -45.9463 4.84741 -29.097 -8.11523 -92.8311 96.9509 -133.184 41.8772 GPRESSURE: 267840 168.111 -132.978 75.6932 36.0008 33.6742 -18.5538 29.5864 -118.046 67.0155 PRESSAVG: 267840 -29.3534 41.2745 -131.259 96.2685 23.5257 30.6261 9.65003 -25.8235 -29.0565 GPRESSAVG: 267840 -27.8122 48.0453 -121.125 89.0901 19.467 37.9827 16.0354 -35.7245 -26.096 TIMING: 267840 CPU: 812.19, 0.00292677/step Wall: 812.19, 0.00292677/step, 0.188744 hours remaining, 207.523438 MB of memory in use. ENERGY: 267840 718.7269 2038.5835 1967.8203 111.0069 -206501.6436 17945.1498 103.0728 0.0000 34424.9535 -149192.3298 300.6417 -183617.2833 -149091.2253 299.7319 57.3795 89.6002 555254.4985 -11.6281 -11.4804 PRESSURE: 267880 -117.453 184.543 -44.2376 186.892 292.847 63.7081 41.6154 24.3865 31.6265 GPRESSURE: 267880 -22.5672 132.625 -170.138 191.857 314.527 76.4103 54.9374 19.0017 2.44057 PRESSAVG: 267880 5.93773 46.2341 -98.5408 55.485 -50.5728 -3.72525 -5.74949 -36.4866 187.744 GPRESSAVG: 267880 7.45799 45.4018 -104.769 53.0104 -40.8297 -7.77422 -6.38009 -39.4242 176.971 TIMING: 267880 CPU: 812.307, 0.00291951/step Wall: 812.307, 0.00291951/step, 0.188244 hours remaining, 207.523438 MB of memory in use. ENERGY: 267880 720.9284 2047.9046 1978.7729 113.5418 -206516.5307 18025.8094 111.0148 0.0000 34214.6857 -149303.8731 298.8054 -183518.5587 -149201.3801 299.5483 69.0065 98.1336 554976.3426 47.7030 47.8665 PRESSURE: 267920 -35.1344 -127.735 57.7866 -137.147 -342.27 50.5918 88.7744 44.4326 -297.301 GPRESSURE: 267920 -26.6653 -92.712 24.088 -191.956 -249.994 107.677 130.809 90.5778 -298.451 PRESSAVG: 267920 -29.494 59.8897 -185.002 63.1659 -48.3025 145.036 -129.323 114.864 71.6448 GPRESSAVG: 267920 -35.8482 64.392 -189.123 64.7818 -44.8451 153.949 -127.665 115.104 74.6622 TIMING: 267920 CPU: 812.423, 0.0028962/step Wall: 812.423, 0.00289621/step, 0.186709 hours remaining, 207.523438 MB of memory in use. ENERGY: 267920 728.5555 2055.9594 1970.1399 115.1495 -205982.5297 17533.0894 124.1051 0.0000 34184.9271 -149270.6038 298.5455 -183455.5309 -149177.4849 298.7347 -224.9017 -191.7032 556031.3723 -2.0506 -2.0104 PRESSURE: 267960 -253.796 -23.7009 -131.562 -65.3309 -22.1354 -176.973 -163.366 -130.8 -154.162 GPRESSURE: 267960 -262.963 46.0542 -163.567 -50.5616 7.0875 -140.208 -141.99 -140.189 -91.1683 PRESSAVG: 267960 7.32809 -77.268 -64.8833 -100.977 -83.3489 -46.6846 -58.6077 -22.2842 -42.0286 GPRESSAVG: 267960 14.7015 -86.1629 -54.3501 -101.336 -90.9455 -47.0681 -68.003 -32.9015 -42.3804 TIMING: 267960 CPU: 812.539, 0.00289517/step Wall: 812.539, 0.00289517/step, 0.18661 hours remaining, 207.523438 MB of memory in use. ENERGY: 267960 692.7401 2121.0316 1997.4298 114.2653 -206059.2552 17492.7275 113.9797 0.0000 34260.7768 -149266.3045 299.2079 -183527.0813 -149176.0093 298.5129 -143.3646 -115.6812 555599.8634 -39.3498 -39.5415 PRESSURE: 268000 -85.6047 17.4324 30.6448 -38.8697 -146.715 -149.811 11.7572 -18.4209 -280.036 GPRESSURE: 268000 -29.2906 20.0819 64.0758 -128.641 -152.46 -211.352 75.2814 -10.7446 -235.26 PRESSAVG: 268000 126.806 -19.2945 66.8115 -77.2029 -109.991 -74.1497 27.3369 19.8351 -15.8666 GPRESSAVG: 268000 125.89 -23.0088 64.0184 -73.2099 -108.144 -70.6299 30.6154 23.4984 -16.436 TIMING: 268000 CPU: 812.657, 0.00296943/step Wall: 812.657, 0.00296943/step, 0.191363 hours remaining, 207.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 268000 699.3123 2038.2574 1989.3961 108.0301 -205897.0713 17560.9965 105.9867 0.0000 34093.6456 -149301.4466 297.7483 -183395.0922 -149203.0174 297.9316 -170.7852 -139.0036 556071.1571 0.3159 0.4367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 268000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 268000 WRITING COORDINATES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 268000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 268040 -32.7862 195.747 -20.837 113.807 137.959 -18.7843 -61.7975 155.79 -54.6256 GPRESSURE: 268040 13.4084 135.085 40.8711 172.634 180.767 11.2534 -73.794 87.7842 -53.2925 PRESSAVG: 268040 28.7751 76.4108 42.3674 -0.427819 -15.4127 -74.7391 22.2478 84.2095 -83.9769 GPRESSAVG: 268040 26.4193 84.3836 37.1515 -6.4041 -15.0183 -78.7367 25.9386 84.9248 -83.1467 TIMING: 268040 CPU: 812.874, 0.00540582/step Wall: 812.874, 0.00540582/step, 0.348315 hours remaining, 207.523438 MB of memory in use. ENERGY: 268040 736.5174 2075.5153 1970.5006 118.8478 -206653.5592 17957.1119 110.0153 0.0000 34372.1135 -149312.9373 300.1802 -183685.0508 -149221.1353 299.3342 16.8490 46.9610 555385.5897 -23.5382 -23.9152 PRESSURE: 268080 237.533 40.2091 96.6615 -24.864 207.864 -66.0582 50.7399 28.4856 -194.261 GPRESSURE: 268080 258.711 -3.18562 14.5055 -1.13623 269.34 -65.9566 62.6614 -61.772 -182.239 PRESSAVG: 268080 86.2831 151.001 8.86067 87.4995 80.1274 -110.541 -45.715 47.8213 -137.505 GPRESSAVG: 268080 84.5615 150.558 -1.32767 96.6722 79.9418 -110.597 -45.3626 49.6333 -135.546 TIMING: 268080 CPU: 812.99, 0.00292113/step Wall: 812.99, 0.00292113/step, 0.188186 hours remaining, 207.523438 MB of memory in use. ENERGY: 268080 716.5517 2075.4214 1965.1019 115.8932 -206420.2322 17833.3384 109.3364 0.0000 34350.3523 -149254.2369 299.9902 -183604.5893 -149155.6489 299.2602 83.7120 115.2710 555225.2807 9.6351 9.6524 PRESSURE: 268120 92.7834 41.702 -71.7752 46.39 -20.072 -42.3525 -71.1615 -134.766 46.6748 GPRESSURE: 268120 87.1731 123.873 -53.1248 -40.2806 28.0195 -17.9063 -42.718 -93.8261 114.991 PRESSAVG: 268120 -61.666 8.48714 78.589 -26.2899 -36.9909 -10.082 54.8861 -14.5315 3.00147 GPRESSAVG: 268120 -63.3244 10.2949 74.5449 -40.4531 -32.7595 -12.9062 60.314 -16.5181 -0.409474 TIMING: 268120 CPU: 813.108, 0.00293854/step Wall: 813.108, 0.00293854/step, 0.189275 hours remaining, 207.523438 MB of memory in use. ENERGY: 268120 720.5593 2104.3625 1987.8616 111.4032 -206419.4783 17927.5491 117.6118 0.0000 34171.5284 -149278.6024 298.4285 -183450.1308 -149184.1174 299.0108 39.7954 76.7279 554656.6067 -31.8852 -32.1645 PRESSURE: 268160 -104.533 -26.0994 69.1273 32.1679 -219.182 52.204 150.54 -167.586 164.734 GPRESSURE: 268160 -59.3413 -67.2317 106.258 73.2631 -196.113 65.3665 53.428 -103.505 188.169 PRESSAVG: 268160 -16.5222 69.6196 -7.94552 109.366 0.632785 28.7542 38.8825 -139.713 52.8599 GPRESSAVG: 268160 -12.1335 60.2166 0.42445 119.419 -5.75554 24.2084 34.4007 -138.089 54.1875 TIMING: 268160 CPU: 813.225, 0.00291571/step Wall: 813.225, 0.00291571/step, 0.187772 hours remaining, 207.523438 MB of memory in use. ENERGY: 268160 715.2070 2104.6699 1960.0885 109.7464 -206617.5139 17918.3679 126.1944 0.0000 34467.8141 -149215.4257 301.0160 -183683.2399 -149112.9583 299.2888 -52.9938 -22.4282 554886.0472 12.3235 12.0995 PRESSURE: 268200 93.2981 107.585 -286.461 146.593 105.196 170.841 -164.595 -102.935 -161.454 GPRESSURE: 268200 91.0871 140.042 -228.012 60.3266 132.287 156.04 -120.12 -148.965 -84.5884 PRESSAVG: 268200 -68.3375 4.64493 -140.742 55.2598 -54.4635 188.861 -43.0346 -73.5562 73.0158 GPRESSAVG: 268200 -67.2262 7.84777 -125.501 56.6315 -50.9818 189.573 -47.6107 -72.5204 68.4383 TIMING: 268200 CPU: 813.342, 0.0029238/step Wall: 813.342, 0.0029238/step, 0.18826 hours remaining, 207.523438 MB of memory in use. ENERGY: 268200 729.1183 2103.1288 1952.4288 107.7487 -206774.5612 18093.4579 123.6586 0.0000 34445.5233 -149219.4969 300.8213 -183665.0201 -149124.4506 299.3914 12.3468 46.2620 554471.5061 -16.5951 -16.5899 PRESSURE: 268240 68.1793 51.7511 -3.55256 59.906 -250.817 57.2616 79.511 -79.731 -161.845 GPRESSURE: 268240 114.186 45.9794 -78.3401 170.009 -203.715 45.2822 -31.2607 -19.7679 -146.586 PRESSAVG: 268240 197.166 10.9088 9.45513 37.2582 -103.954 138.254 125.791 -79.3191 -42.4457 GPRESSAVG: 268240 194.088 19.2626 -8.22691 35.4991 -111.137 142.979 132.023 -76.7334 -32.1253 TIMING: 268240 CPU: 813.458, 0.00292018/step Wall: 813.458, 0.00292018/step, 0.187995 hours remaining, 207.523438 MB of memory in use. ENERGY: 268240 729.0047 2064.4644 1996.2404 120.8372 -206394.5850 17820.1897 120.7282 0.0000 34352.2601 -149190.8603 300.0068 -183543.1204 -149094.3566 299.0323 -114.8276 -78.7049 555104.5462 16.9220 16.9419 PRESSURE: 268280 7.67889 46.2347 227.249 -30.8238 -15.0824 -114.04 218.296 -45.9136 -198.016 GPRESSURE: 268280 33.7462 58.3404 212.26 -4.80173 -10.6773 -175.422 254.038 91.6705 -134.32 PRESSAVG: 268280 109.653 49.986 35.6992 10.7769 -73.3354 2.06627 54.4178 -39.9506 -17.7561 GPRESSAVG: 268280 110.606 50.8079 44.7124 7.13508 -69.3886 8.3382 44.4032 -42.5572 -20.935 TIMING: 268280 CPU: 813.576, 0.0029455/step Wall: 813.576, 0.0029455/step, 0.189592 hours remaining, 207.523438 MB of memory in use. ENERGY: 268280 778.8693 2063.7046 1990.8654 121.5893 -206011.9127 17688.8603 119.5777 0.0000 34148.1880 -149100.2583 298.2246 -183248.4463 -149004.0847 298.5611 -68.4731 -37.0836 556096.5893 6.1872 6.7609 LDB: ============= START OF LOAD BALANCING ============== 816.986 LDB: ============== END OF LOAD BALANCING =============== 816.986 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 816.987 PRESSURE: 268320 -156.76 25.2929 69.8616 -28.5835 -187.224 -114.232 23.7941 134.617 -216.571 GPRESSURE: 268320 -140.713 70.5079 83.0534 -49.2187 -143.576 -121.708 -38.446 198.578 -183.773 PRESSAVG: 268320 63.8986 20.2233 41.96 -43.5408 131.601 -85.1349 19.0814 97.7955 -103.502 GPRESSAVG: 268320 61.8344 10.3794 44.3819 -40.4899 136.092 -81.26 21.7047 97.1737 -106.553 TIMING: 268320 CPU: 813.695, 0.00297636/step Wall: 813.695, 0.00297636/step, 0.191545 hours remaining, 205.769531 MB of memory in use. ENERGY: 268320 752.1926 2014.0864 1994.0017 122.6621 -205963.3117 17523.4159 116.4337 0.0000 34317.4038 -149123.1155 299.7024 -183440.5193 -149022.7437 298.4321 -186.8515 -156.0207 556793.9282 30.6657 30.4578 PRESSURE: 268360 32.5779 118.142 9.01895 59.6108 140.55 -181.133 4.24413 18.6553 -402.674 GPRESSURE: 268360 102.507 87.9208 48.6241 105.064 85.469 -100.311 36.3629 -36.3291 -320.369 PRESSAVG: 268360 24.9872 91.0606 58.5932 29.598 126.688 -161.892 36.9287 61.7732 -141.089 GPRESSAVG: 268360 30.8732 95.4188 41.8841 34.9029 126.353 -173.783 43.3491 65.8132 -146.571 TIMING: 268360 CPU: 813.813, 0.00294067/step Wall: 813.813, 0.00294067/step, 0.189216 hours remaining, 205.769531 MB of memory in use. ENERGY: 268360 708.7097 2123.8117 1980.7962 122.0628 -205867.1370 17757.0617 111.6288 0.0000 33888.2632 -149174.8029 295.9546 -183063.0662 -149080.4336 298.2032 -76.5152 -44.1309 557133.0555 3.5285 3.5516 LDB: ============= START OF LOAD BALANCING ============== 817.282 LDB: Largest compute 4820 load 0.028788 is 24.4% of average load 0.117797 LDB: Average compute 0.001716 is 1.5% of average load 0.117797 LDB: TIME 817.284 LOAD: AVG 0.117797 MAX 0.160503 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.77 MB LDB: TIME 817.285 LOAD: AVG 0.117797 MAX 0.160503 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: TIME 817.285 LOAD: AVG 0.117797 MAX 0.160503 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 817.287 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 817.291 PRESSURE: 268400 -91.054 -67.0591 -47.0922 -141.427 -62.6627 -151.794 -26.8794 -67.4672 23.2804 GPRESSURE: 268400 -76.0864 -148.273 -40.2019 -35.9741 -8.25697 -86.2842 -24.7354 -176.693 44.0091 PRESSAVG: 268400 36.9803 96.4182 -47.188 25.1297 24.1623 -93.1876 -41.5885 50.1918 -121.496 GPRESSAVG: 268400 36.6185 94.4969 -31.7806 15.1034 24.0757 -90.7402 -49.9497 42.2108 -120.247 TIMING: 268400 CPU: 813.94, 0.00317024/step Wall: 813.94, 0.00317024/step, 0.203952 hours remaining, 206.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 268400 751.6004 2111.8950 1993.7911 116.3457 -206360.1450 17929.0710 115.9721 0.0000 34222.7782 -149118.6916 298.8760 -183341.4698 -149022.9290 298.3117 -43.4788 -13.4448 556355.5608 -20.1178 -19.8510 PRESSURE: 268440 -20.7597 -16.1799 -158.634 -43.6297 -47.1725 -8.00675 -92.1544 -90.7708 387.862 GPRESSURE: 268440 -25.6987 -90.0706 -223.19 -18.8313 0.770196 18.7861 -5.81057 -70.2058 441.367 PRESSAVG: 268440 -50.5625 43.2962 -6.54337 -4.51956 -47.8378 -62.3811 28.2474 -68.2432 173.719 GPRESSAVG: 268440 -50.8654 46.5358 -8.42453 3.04229 -47.3945 -62.905 37.9824 -57.1134 173.375 TIMING: 268440 CPU: 814.058, 0.00295691/step Wall: 814.058, 0.00295691/step, 0.190195 hours remaining, 206.914062 MB of memory in use. ENERGY: 268440 701.9092 2066.7639 1989.4332 114.9098 -206371.9524 17924.7171 114.8708 0.0000 34247.1852 -149212.1631 299.0892 -183459.3484 -149110.9375 299.2726 106.6431 138.8130 556139.2222 25.1061 25.0383 PRESSURE: 268480 -58.6564 -28.6387 -140.177 -36.1546 -52.8027 104.704 -63.8372 -37.2765 -187.39 GPRESSURE: 268480 -57.2368 -35.2356 -209.472 -41.846 -9.02754 111.528 -10.1445 -96.3266 -157.405 PRESSAVG: 268480 -115.946 46.7504 -32.6536 32.6996 -36.5553 80.4306 52.1621 -36.5963 162.91 GPRESSAVG: 268480 -119.374 34.6059 -35.416 35.9746 -40.0038 76.9703 47.3629 -40.7471 168.345 TIMING: 268480 CPU: 814.174, 0.00290922/step Wall: 814.174, 0.00290922/step, 0.187095 hours remaining, 206.914062 MB of memory in use. ENERGY: 268480 740.3932 2118.0228 1983.1109 125.1501 -206417.6710 17851.1653 127.7641 0.0000 34338.5662 -149133.4984 299.8872 -183472.0646 -149036.3616 299.9627 -99.6165 -74.5564 557157.7697 3.4695 2.9889 PRESSURE: 268520 255.473 44.0355 71.5849 42.1122 55.161 102.299 182.768 -30.467 -69.5614 GPRESSURE: 268520 242.98 -10.506 157.133 43.8535 122.226 213.309 47.7196 -41.7073 -30.2358 PRESSAVG: 268520 -57.7928 -122.842 -145.093 -125.282 34.4687 105.386 -50.8805 -40.7679 -59.7361 GPRESSAVG: 268520 -58.2022 -116.376 -139.78 -125.572 40.4741 103.107 -50.6424 -31.0226 -64.8949 TIMING: 268520 CPU: 814.293, 0.0029676/step Wall: 814.293, 0.0029676/step, 0.190817 hours remaining, 206.914062 MB of memory in use. ENERGY: 268520 739.3466 2063.0731 1989.7775 118.1416 -206287.7200 17918.6478 123.6919 0.0000 34190.7174 -149144.3240 298.5960 -183335.0414 -149046.8487 298.3312 80.3575 111.6567 557016.7134 -27.6867 -27.5410 PRESSURE: 268560 85.6465 58.0316 3.33321 42.5281 176.105 78.1408 106.144 9.46246 376.689 GPRESSURE: 268560 86.4897 67.605 31.3662 36.5217 277.636 -15.714 195.235 61.974 357.872 PRESSAVG: 268560 -22.1766 -4.01678 -20.8061 -12.6926 15.1465 156.145 87.5704 53.1856 119.081 GPRESSAVG: 268560 -22.9699 9.98208 -26.4529 -21.7834 14.5141 162.52 90.9778 41.7638 119.017 TIMING: 268560 CPU: 814.413, 0.00299198/step Wall: 814.413, 0.00299198/step, 0.192351 hours remaining, 206.914062 MB of memory in use. ENERGY: 268560 725.9776 2016.1291 1992.3723 109.5162 -206408.0525 18059.2142 113.2179 0.0000 34243.1769 -149148.4481 299.0542 -183391.6250 -149051.0680 298.4891 212.8135 240.6658 556662.2585 37.3502 36.8536 PRESSURE: 268600 152.512 55.9336 -132.383 56.8245 44.0444 70.1997 -56.7396 66.2201 262.161 GPRESSURE: 268600 185.235 45.2543 -186.892 -24.1502 136.11 101.671 -8.33699 22.3742 227.373 PRESSAVG: 268600 -98.8946 -52.3237 -14.7617 -66.947 80.5165 -6.34091 61.176 -32.8828 -44.8857 GPRESSAVG: 268600 -94.9933 -66.6149 -16.0755 -70.2834 77.4053 3.98335 61.6529 -42.319 -47.2803 TIMING: 268600 CPU: 814.53, 0.00293798/step Wall: 814.53, 0.00293798/step, 0.188847 hours remaining, 206.914062 MB of memory in use. ENERGY: 268600 714.9123 2066.7267 1981.0870 111.9519 -206267.6495 17818.4857 102.0595 0.0000 34368.7933 -149103.6332 300.1512 -183472.4265 -149014.1208 298.7903 152.9060 182.9057 556803.7312 -21.0879 -21.6228 PRESSURE: 268640 -285.593 18.7485 -97.5244 41.2324 -10.1065 274.813 28.5876 253.979 72.4217 GPRESSURE: 268640 -262.676 -51.1361 -74.9345 45.4503 45.1077 302.511 95.3979 242.99 89.7668 PRESSAVG: 268640 -55.4812 88.0141 -82.5305 98.475 -10.8519 115.404 23.0899 96.783 47.8787 GPRESSAVG: 268640 -58.1148 81.2607 -83.308 111.207 -9.74712 104.079 27.1249 107.451 50.6225 TIMING: 268640 CPU: 814.649, 0.00295944/step Wall: 814.649, 0.00295944/step, 0.190193 hours remaining, 206.914062 MB of memory in use. ENERGY: 268640 759.6698 2065.4464 1960.2406 101.8909 -206455.4222 17955.0944 116.7533 0.0000 34375.2911 -149121.0357 300.2080 -183496.3268 -149026.1928 299.5140 -74.4261 -42.6004 557124.3234 -6.1515 -5.7465 PRESSURE: 268680 -191.362 54.3195 -133.539 108.617 -149.414 -41.5777 -15.708 67.1718 -50.1794 GPRESSURE: 268680 -133.217 -23.1269 -151.114 190.825 -149.364 -30.7544 15.8934 112.002 2.39042 PRESSAVG: 268680 -180.548 51.1562 -81.297 90.479 35.6702 28.7402 41.5005 79.9016 229.667 GPRESSAVG: 268680 -175.653 59.799 -68.1535 84.5865 31.921 27.4358 36.103 77.3711 228.216 TIMING: 268680 CPU: 814.766, 0.00294724/step Wall: 814.766, 0.00294724/step, 0.189377 hours remaining, 206.914062 MB of memory in use. ENERGY: 268680 761.5961 2061.2296 1978.9448 111.9820 -206308.5944 17730.2516 116.7326 0.0000 34368.3920 -149179.4657 300.1477 -183547.8577 -149081.6170 299.4335 -130.3183 -93.3968 557571.0957 28.2633 28.1614 PRESSURE: 268720 -25.2064 178.34 -50.9583 196.6 -58.3709 24.6206 24.8225 148.968 -127.995 GPRESSURE: 268720 -4.60507 136.679 -34.0031 192.765 -50.902 42.9124 -60.7813 126.425 -43.5997 PRESSAVG: 268720 13.5459 -11.1193 -77.4696 29.0204 -72.7684 -111.854 23.7502 -1.9474 56.5194 GPRESSAVG: 268720 8.82833 -7.07616 -70.9109 31.9887 -72.8399 -111.652 18.6037 3.84431 61.0371 TIMING: 268720 CPU: 814.883, 0.0029169/step Wall: 814.883, 0.0029169/step, 0.187395 hours remaining, 206.914062 MB of memory in use. ENERGY: 268720 754.7344 2056.7069 1993.8678 109.2309 -206561.0935 18005.5006 107.7918 0.0000 34330.1995 -149203.0616 299.8142 -183533.2610 -149103.0526 299.9455 -70.5241 -33.0356 556797.1369 -0.9011 -0.9915 PRESSURE: 268760 180.245 -155.9 -148.428 -161.039 258.546 45.4914 -137.253 156.886 -180.888 GPRESSURE: 268760 206.987 -170.218 -172.345 -154.881 315.865 73.877 -159.205 103.424 -172.724 PRESSAVG: 268760 96.3726 -25.2918 -80.0807 -16.038 28.0057 -36.1325 -33.4261 77.6747 -139.179 GPRESSAVG: 268760 91.6892 -23.0356 -95.2395 -11.138 33.8463 -35.5918 -19.6502 65.9498 -140.895 TIMING: 268760 CPU: 815.001, 0.00293536/step Wall: 815.001, 0.00293536/step, 0.188548 hours remaining, 206.914062 MB of memory in use. ENERGY: 268760 741.9867 2055.2189 1951.2284 116.4844 -206694.0469 18259.3729 118.9445 0.0000 34188.0009 -149262.8101 298.5723 -183450.8109 -149171.9194 299.4767 85.9679 116.7095 557817.4928 -4.9335 -5.1199 PRESSURE: 268800 172.541 80.3478 22.224 29.8294 327.42 29.6109 -1.16583 44.9309 -38.9943 GPRESSURE: 268800 173.399 100.438 4.46224 123.943 327.741 104.604 23.6114 -11.4192 42.5895 PRESSAVG: 268800 61.2124 79.7144 -87.0107 49.8164 175.465 15.4713 -97.4067 80.2021 -115.448 GPRESSAVG: 268800 70.6499 77.67 -87.4159 48.5725 164.257 25.9472 -108.267 77.6098 -113.577 TIMING: 268800 CPU: 815.118, 0.00294225/step Wall: 815.118, 0.00294225/step, 0.188958 hours remaining, 207.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 268800 720.9882 2011.4410 1978.7903 116.1685 -206889.3282 18193.5333 112.8107 0.0000 34416.7966 -149338.7997 300.5704 -183755.5962 -149236.2322 299.0151 153.6553 181.2432 556378.7515 40.4097 40.4434 PRESSURE: 268840 -70.4011 -24.6611 112.074 -54.9479 54.0601 287.55 145.665 269.72 194.423 GPRESSURE: 268840 -10.3495 -55.683 136.926 -48.9417 116.442 338.577 100.666 223.676 156.621 PRESSAVG: 268840 41.6508 84.0129 -1.89579 41.2873 119.694 54.0149 -4.11587 56.5979 -13.5422 GPRESSAVG: 268840 36.3312 84.2321 -0.707042 37.329 122.651 47.2835 -5.10814 62.5658 -13.063 TIMING: 268840 CPU: 815.236, 0.00294072/step Wall: 815.236, 0.00294072/step, 0.188827 hours remaining, 207.175781 MB of memory in use. ENERGY: 268840 745.4440 2051.9152 1973.0951 110.2516 -206326.6606 17888.9297 109.5083 0.0000 34105.9730 -149341.5437 297.8559 -183447.5167 -149239.6319 298.6082 59.3607 87.5710 557040.7564 49.2676 48.6397 PRESSURE: 268880 -305.103 -26.9805 -14.6178 -1.17302 -197.956 -170.398 106.138 -121.597 -125.129 GPRESSURE: 268880 -251.638 9.00527 19.8456 41.3789 -204.429 -171.883 49.2082 -102.7 -76.6926 PRESSAVG: 268880 -112.204 17.5255 -26.2308 8.65287 41.043 155.756 62.2606 155.678 54.9911 GPRESSAVG: 268880 -109.166 15.3081 -26.897 11.9109 39.7065 147.982 66.1576 163.247 52.4229 TIMING: 268880 CPU: 815.353, 0.00293448/step Wall: 815.353, 0.00293448/step, 0.188394 hours remaining, 207.175781 MB of memory in use. ENERGY: 268880 739.2141 2085.1093 1977.9300 102.7452 -206016.9023 17503.6385 106.3777 0.0000 34102.8484 -149399.0390 297.8287 -183501.8874 -149301.2609 298.2396 -209.3958 -177.5865 558004.7837 -5.3899 -5.6787 PRESSURE: 268920 -91.1782 44.442 -7.46857 109.406 -171.885 8.35372 101.351 165.496 218.275 GPRESSURE: 268920 -58.9995 75.1813 37.1003 206.205 -125.934 -73.3118 98.2642 194.326 235.763 PRESSAVG: 268920 -73.4593 57.6388 35.8382 109.052 -79.663 -55.9098 140.532 55.4868 73.6471 GPRESSAVG: 268920 -73.2677 56.1209 37.7201 104.734 -79.3179 -57.9968 140.546 55.447 73.8549 TIMING: 268920 CPU: 815.473, 0.0029837/step Wall: 815.473, 0.0029837/step, 0.191521 hours remaining, 207.175781 MB of memory in use. ENERGY: 268920 747.3922 2074.5842 2002.7806 117.8208 -206314.4093 17818.5969 117.1079 0.0000 34035.8904 -149400.2362 297.2439 -183436.1267 -149303.8546 297.7782 -14.9294 16.9433 557803.6797 -26.4917 -26.2436 PRESSURE: 268960 -141.072 23.4946 -82.8489 78.9336 -204.334 35.1982 -27.7778 176.829 177.815 GPRESSURE: 268960 -74.4401 59.572 -101.972 78.8995 -183.201 -5.14597 -25.7456 225.846 207.799 PRESSAVG: 268960 14.6977 -11.1437 -105.033 58.9328 -175.048 49.6534 -11.8795 201.395 196.733 GPRESSAVG: 268960 12.5676 -13.783 -99.6702 66.8833 -170.841 55.0021 -10.3538 205.405 194.917 TIMING: 268960 CPU: 815.592, 0.00298647/step Wall: 815.592, 0.00298647/step, 0.191665 hours remaining, 207.175781 MB of memory in use. ENERGY: 268960 700.8818 2043.6815 1989.2999 136.3942 -206450.3565 17908.6594 114.8086 0.0000 34092.0553 -149464.5759 297.7344 -183556.6312 -149352.2745 297.2488 -55.8637 -16.6140 558660.6349 12.1275 12.2147 PRESSURE: 269000 -35.1035 -21.4969 129.568 -56.3368 -136.263 -127.14 76.6858 -44.7236 8.39963 GPRESSURE: 269000 53.3103 27.1058 116.842 -30.0215 -136.207 -99.9437 20.6276 -37.1503 17.8011 PRESSAVG: 269000 -87.5338 21.6728 -42.8396 31.6935 -38.3431 -56.7263 -47.6976 64.9599 84.0213 GPRESSAVG: 269000 -93.4352 28.7181 -43.6841 18.991 -41.1525 -61.924 -47.107 62.0585 91.4131 TIMING: 269000 CPU: 815.713, 0.00302557/step Wall: 815.713, 0.00302557/step, 0.194141 hours remaining, 207.175781 MB of memory in use. ENERGY: 269000 742.0814 2099.2915 1990.2049 117.5047 -206452.9948 17885.7361 113.9091 0.0000 34132.7555 -149371.5117 298.0898 -183504.2672 -149271.0394 297.5418 -54.3221 -21.6987 557898.4344 -13.9519 -14.3916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 269000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 269000 WRITING COORDINATES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 269000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 269040 -56.1971 146.844 129.069 37.3345 -109.204 168.15 -43.9788 202.71 148.431 GPRESSURE: 269040 -41.8593 211.876 87.4515 9.17029 -17.1115 104.104 23.1546 248.44 128.876 PRESSAVG: 269040 -159.652 70.9142 274.373 -3.00723 -84.5007 127.678 151.938 183.274 249.228 GPRESSAVG: 269040 -153.876 68.8863 264.686 5.28553 -84.799 138.738 155.767 176.932 243.526 TIMING: 269040 CPU: 815.851, 0.00345782/step Wall: 815.851, 0.00345782/step, 0.221838 hours remaining, 207.175781 MB of memory in use. ENERGY: 269040 750.8197 2052.0877 1956.6175 110.5834 -206490.5580 18113.9163 125.2109 0.0000 34084.2166 -149297.1060 297.6659 -183381.3226 -149206.0073 297.6587 -5.6567 23.3018 557439.2950 1.6920 1.6169 PRESSURE: 269080 -117.079 120.372 94.0409 -12.2716 -131.189 112.184 -39.6167 69.0093 -57.4969 GPRESSURE: 269080 -35.2936 179.494 58.7966 -94.5696 -134.748 154.073 7.99319 104.354 -41.0842 PRESSAVG: 269080 45.6257 129.207 187.385 4.48983 -36.5037 167.942 25.9674 155.362 -6.21555 GPRESSAVG: 269080 42.9348 128.133 189.882 1.32318 -36.1226 158.716 20.1862 161.951 -4.94886 TIMING: 269080 CPU: 815.972, 0.00301243/step Wall: 815.972, 0.00301243/step, 0.193231 hours remaining, 207.175781 MB of memory in use. ENERGY: 269080 715.7306 2093.5421 1973.4241 122.6151 -206261.9786 17724.6792 116.9315 0.0000 34188.6795 -149326.3764 298.5782 -183515.0559 -149236.4397 298.0414 -101.9217 -70.3753 557523.4046 0.9688 0.6211 PRESSURE: 269120 8.87856 181.446 206.37 66.4235 23.3456 -84.5213 222.482 -209.338 81.0312 GPRESSURE: 269120 -24.6544 204.492 208.017 102.736 90.4979 -61.4513 123.847 -194.241 140.851 PRESSAVG: 269120 47.8483 93.6639 126.316 -34.4725 -63.861 28.3983 75.9857 -58.3939 14.5306 GPRESSAVG: 269120 48.8465 94.0735 130.737 -30.2656 -65.7398 30.0473 77.0584 -68.1981 15.3374 TIMING: 269120 CPU: 816.089, 0.00292523/step Wall: 816.089, 0.00292523/step, 0.187605 hours remaining, 207.175781 MB of memory in use. ENERGY: 269120 682.7962 2086.7369 1960.1608 102.3716 -206072.0124 17797.7224 116.8781 0.0000 34002.9261 -149322.4201 296.9560 -183325.3463 -149222.2238 298.4011 37.7518 68.8982 557057.8909 -0.4940 -0.5186 PRESSURE: 269160 212.277 76.1103 -10.3514 9.2059 21.0779 96.3637 96.2155 -20.9 144.469 GPRESSURE: 269160 254.873 78.0851 -58.9164 30.7157 29.11 158.223 78.1261 -6.62314 186.365 PRESSAVG: 269160 22.9809 138.738 7.07641 39.9996 -115.67 46.3909 66.172 -72.4684 99.9802 GPRESSAVG: 269160 18.3314 138.654 -2.44635 35.0458 -113.626 49.5178 74.6465 -67.9672 103.271 TIMING: 269160 CPU: 816.207, 0.00295233/step Wall: 816.207, 0.00295233/step, 0.18931 hours remaining, 207.175781 MB of memory in use. ENERGY: 269160 694.0398 2099.0938 1972.5504 118.0320 -206596.4663 18096.1456 122.2575 0.0000 34253.4389 -149240.9081 299.1438 -183494.3471 -149151.8736 299.2912 125.9412 156.7826 555934.4328 2.4303 2.6587 PRESSURE: 269200 -14.756 -48.3407 30.4801 -19.2275 -117.594 118.729 49.7424 71.6565 -187.178 GPRESSURE: 269200 -33.7467 -72.9741 72.41 92.7759 -19.3303 202.599 186.788 -26.2266 -161.059 PRESSAVG: 269200 -20.4307 -66.2096 75.8479 -78.9486 53.4668 152.906 160.567 64.8683 17.5403 GPRESSAVG: 269200 -14.754 -61.9803 81.4845 -77.8292 49.8354 144.936 155.01 66.9116 15.7437 TIMING: 269200 CPU: 816.323, 0.00291243/step Wall: 816.323, 0.00291243/step, 0.186719 hours remaining, 207.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 269200 728.3676 2053.9303 1976.3306 103.6703 -206125.1640 17658.1949 112.7847 0.0000 34124.4331 -149367.4526 298.0172 -183491.8856 -149271.0573 299.2552 -106.5095 -71.3788 556526.1298 16.8588 16.9417 PRESSURE: 269240 -128.285 74.8732 128.601 87.6061 -245.62 -69.8763 59.8274 -42.1155 -67.4218 GPRESSURE: 269240 -91.654 96.4326 167.052 133.501 -175.478 -148.402 25.1626 -82.3322 -85.0359 PRESSAVG: 269240 62.4263 37.8861 -54.9106 65.826 -193.255 -62.4423 -80.282 -60.7311 139.517 GPRESSAVG: 269240 59.7301 24.5358 -46.7224 69.8651 -187.074 -55.7762 -81.4914 -65.9689 137.123 TIMING: 269240 CPU: 816.442, 0.00296534/step Wall: 816.442, 0.00296534/step, 0.190079 hours remaining, 207.175781 MB of memory in use. ENERGY: 269240 744.1523 2093.9975 1960.8648 116.7689 -206165.2060 17749.8342 120.3653 0.0000 33993.1915 -149386.0315 296.8710 -183379.2230 -149293.4149 298.0187 -147.1089 -117.3892 556942.3422 2.8961 3.2597 PRESSURE: 269280 -227.099 49.6081 223.983 60.8454 -4.54931 95.8749 54.8494 158.358 -40.8264 GPRESSURE: 269280 -199.731 55.3349 217.18 72.5689 69.5092 87.4004 110.679 176.551 -41.4086 PRESSAVG: 269280 35.1236 -79.3695 200.83 -74.7434 -96.1132 -15.212 55.3279 30.1823 10.2232 GPRESSAVG: 269280 34.7061 -65.5423 203.989 -82.9286 -95.6064 -19.6531 49.138 43.6989 11.0029 TIMING: 269280 CPU: 816.56, 0.00294289/step Wall: 816.56, 0.00294289/step, 0.188607 hours remaining, 207.175781 MB of memory in use. ENERGY: 269280 673.9114 2121.4131 1990.2215 118.2817 -206242.9954 17715.3709 116.0185 0.0000 34162.5549 -149345.2232 298.3501 -183507.7782 -149250.4154 298.2726 -90.8248 -57.2102 556582.5405 -16.9222 -16.6324 PRESSURE: 269320 93.9287 -178.675 126.384 -146.294 53.5719 -251.682 26.3819 -90.0181 -95.8442 GPRESSURE: 269320 164.602 -54.5604 134.47 -262.79 43.2762 -285.207 17.476 -123.23 -68.734 PRESSAVG: 269320 -10.5098 -63.6163 107.589 -42.6011 -76.0901 -148.968 -30.5229 -43.4193 64.7116 GPRESSAVG: 269320 -2.99504 -57.8865 89.1185 -31.2428 -80.2564 -145.817 -14.0245 -51.1554 63.3767 TIMING: 269320 CPU: 816.678, 0.00296579/step Wall: 816.678, 0.00296579/step, 0.190041 hours remaining, 207.175781 MB of memory in use. ENERGY: 269320 716.6195 2100.5736 1961.9092 139.1708 -206455.7217 17912.1140 101.0918 0.0000 34198.7957 -149325.4472 298.6666 -183524.2429 -149231.3577 297.6622 17.2188 46.3814 555496.8141 -7.2961 -6.6249 PRESSURE: 269360 -12.1476 70.6364 18.997 140.669 -105.959 -275.544 -17.362 -69.0469 23.5068 GPRESSURE: 269360 -61.5641 84.6019 131.393 135.043 7.72194 -227.546 -32.5825 -127.565 63.9827 PRESSAVG: 269360 -54.607 -116.677 55.7979 -54.8912 84.0468 -239.821 14.4272 -47.3134 -46.5237 GPRESSAVG: 269360 -63.4248 -129.272 71.9289 -65.0796 86.1849 -233.555 3.0137 -53.6136 -39.1158 TIMING: 269360 CPU: 816.797, 0.00296163/step Wall: 816.797, 0.00296163/step, 0.189742 hours remaining, 207.175781 MB of memory in use. ENERGY: 269360 681.7310 2110.3516 1966.2604 104.6299 -206210.4872 17728.4770 109.2780 0.0000 34121.9110 -149387.8483 297.9951 -183509.7593 -149293.6371 298.0623 -31.5334 3.3802 555673.7892 -5.6946 -5.4519 PRESSURE: 269400 -315.294 70.2305 56.244 72.7272 -19.2371 -347.745 -26.3618 -109.976 89.8327 GPRESSURE: 269400 -292.836 125.657 32.6187 89.8607 11.375 -325.81 -72.8636 -160.473 134.228 PRESSAVG: 269400 -148.526 17.3901 21.8752 48.9454 90.9668 -204.044 -41.2691 29.0159 70.729 GPRESSAVG: 269400 -141.317 16.1102 14.915 61.7808 91.9453 -202.411 -47.2029 29.9354 62.4184 TIMING: 269400 CPU: 816.914, 0.00292219/step Wall: 816.914, 0.00292219/step, 0.187183 hours remaining, 207.175781 MB of memory in use. ENERGY: 269400 710.7971 2089.7746 1985.1015 104.3182 -205925.3786 17504.4492 116.4803 0.0000 34084.9292 -149329.5285 297.6722 -183414.4578 -149231.9289 298.0970 -81.5661 -49.0776 555918.4561 4.3901 4.3488 PRESSURE: 269440 -254.778 -0.53177 85.4694 -36.9571 -166.461 -32.8419 1.60646 127.638 -110.48 GPRESSURE: 269440 -272.05 84.2001 -28.5111 -112.825 -128.726 47.3721 46.012 107.414 -25.7286 PRESSAVG: 269440 -71.5456 -14.4036 102.592 -34.7421 5.19924 -101.663 30.3611 107.69 10.4705 GPRESSAVG: 269440 -81.8556 -12.4905 106.599 -44.632 12.0485 -107.173 39.7401 112.571 13.5088 TIMING: 269440 CPU: 817.032, 0.00295197/step Wall: 817.032, 0.00295197/step, 0.189057 hours remaining, 207.175781 MB of memory in use. ENERGY: 269440 733.9372 2018.5682 1987.0853 110.9360 -205822.1149 17403.9091 119.8686 0.0000 34108.4144 -149339.3962 297.8773 -183447.8105 -149242.4357 298.1563 -177.2396 -142.1679 556443.4654 -18.6253 -18.7661 PRESSURE: 269480 -95.2158 87.9574 -78.5985 120.759 113.791 -260.027 -105.523 -143.885 -28.7452 GPRESSURE: 269480 -16.3406 72.2386 -60.452 15.4632 82.7618 -256.102 -81.1485 -69.1932 16.009 PRESSAVG: 269480 -169.086 33.5165 -9.62484 26.8685 51.1872 -203.108 -60.8882 -76.011 144.45 GPRESSAVG: 269480 -159.889 34.2774 -8.2517 31.2174 45.2365 -203.06 -60.2673 -70.7765 142.071 TIMING: 269480 CPU: 817.151, 0.0029799/step Wall: 817.151, 0.0029799/step, 0.190813 hours remaining, 207.175781 MB of memory in use. ENERGY: 269480 711.8581 2090.2353 1985.9123 118.0877 -206332.0539 17802.5049 122.3928 0.0000 34112.1303 -149388.9326 297.9097 -183501.0628 -149289.0439 298.0732 -3.3901 27.4767 555561.9018 8.8505 9.1395 PRESSURE: 269520 3.75045 20.7498 54.1591 61.5531 -316.809 -115.35 42.6815 -38.2562 179.337 GPRESSURE: 269520 -1.54601 -2.95956 126.1 142.417 -198.757 -230.489 2.79988 42.174 167.63 PRESSAVG: 269520 45.458 -2.66229 -43.4486 45.7956 -83.4454 -132.774 -51.2019 -54.7167 195.802 GPRESSAVG: 269520 39.8193 -7.24829 -39.7569 42.5517 -84.3682 -127.684 -59.3257 -66.2323 201.719 TIMING: 269520 CPU: 817.269, 0.00294035/step Wall: 817.269, 0.00294035/step, 0.188248 hours remaining, 207.175781 MB of memory in use. ENERGY: 269520 713.1706 2080.5834 1972.8231 102.0034 -206046.1152 17528.9073 118.7640 0.0000 34187.9861 -149341.8774 298.5722 -183529.8634 -149248.2523 299.0777 -44.5738 -10.8907 555379.8795 52.6048 52.3899 PRESSURE: 269560 -57.7341 174.906 165.781 114.034 114.705 16.3159 219.81 90.6877 -232.814 GPRESSURE: 269560 -49.4349 168.827 165.158 31.8595 161.94 -0.240385 231.248 73.6841 -193.056 PRESSAVG: 269560 -84.7818 58.2145 71.5721 66.697 17.281 -16.4423 87.3014 69.0024 22.7137 GPRESSAVG: 269560 -77.888 60.2278 67.3521 71.0492 16.2951 -16.2256 91.3136 71.1801 16.5426 TIMING: 269560 CPU: 817.386, 0.00293836/step Wall: 817.386, 0.00293836/step, 0.188088 hours remaining, 207.175781 MB of memory in use. ENERGY: 269560 771.9114 2075.6418 1973.8822 112.5526 -206490.9191 17872.7517 114.9386 0.0000 34234.5694 -149334.6714 298.9790 -183569.2408 -149252.8077 299.5011 -58.6142 -26.8503 554960.0550 -14.9290 -15.0168 PRESSURE: 269600 15.2686 16.8587 -59.3091 -103.17 -11.15 -31.0573 45.7714 85.4143 387.177 GPRESSURE: 269600 19.1918 -27.7292 -30.1343 -151.572 96.4837 -67.8349 3.10099 104.041 377.596 PRESSAVG: 269600 59.3667 63.6288 37.2686 -47.4154 -94.0109 50.3067 106.091 146.945 112.481 GPRESSAVG: 269600 54.6485 74.4039 38.7248 -52.8525 -88.7952 53.2258 98.8433 148.055 111.404 TIMING: 269600 CPU: 817.503, 0.00292658/step Wall: 817.503, 0.00292658/step, 0.187301 hours remaining, 207.175781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 269600 705.1197 2053.8534 1972.6217 113.9325 -206223.1698 17870.4938 120.8819 0.0000 34087.9705 -149298.2962 297.6987 -183386.2667 -149199.9562 299.1540 130.4320 164.4238 555397.3570 25.9457 25.7524 PRESSURE: 269640 154.144 78.2311 -107.286 -45.0173 97.4316 62.9397 18.6202 117.817 56.6531 GPRESSURE: 269640 192.5 91.8868 -105.264 53.3664 96.3802 53.1151 -12.5587 -5.45014 119.204 PRESSAVG: 269640 -5.35314 36.2309 -63.1785 -92.7955 -89.5204 8.09369 60.5846 104.532 80.06 GPRESSAVG: 269640 -5.26413 30.9798 -73.9118 -88.3579 -92.5144 1.06858 77.1008 107.115 82.9219 TIMING: 269640 CPU: 817.62, 0.0029163/step Wall: 817.62, 0.0029163/step, 0.186611 hours remaining, 207.402344 MB of memory in use. ENERGY: 269640 740.0465 2088.3161 1996.8813 112.6577 -206404.8845 17949.6014 120.2527 0.0000 34232.2828 -149164.8459 298.9590 -183397.1287 -149074.1300 299.1652 102.7427 136.0283 555549.3754 -4.9378 -4.9522 PRESSURE: 269680 -76.8646 208.435 -311.261 145.864 -41.2211 26.8738 -189.242 -51.74 -164.244 GPRESSURE: 269680 -83.1364 172.987 -298.887 132.469 -66.5495 95.4631 -137.718 -70.0389 -41.7215 PRESSAVG: 269680 -57.4145 27.6761 -170.11 -55.6234 -115.724 29.2027 -49.9077 6.36934 74.5685 GPRESSAVG: 269680 -53.7983 26.961 -166.205 -54.4735 -117.58 20.5263 -56.3603 12.9459 71.5653 TIMING: 269680 CPU: 817.736, 0.00290473/step Wall: 817.736, 0.00290473/step, 0.185838 hours remaining, 207.402344 MB of memory in use. ENERGY: 269680 748.5500 2082.7070 1992.6891 118.8251 -206156.1814 17708.0136 129.3947 0.0000 34268.9576 -149107.0443 299.2793 -183376.0019 -149012.9931 298.5569 -94.1099 -63.8024 556003.3315 -32.8568 -33.2711 PRESSURE: 269720 -138.93 -29.4861 -258.787 -62.8496 -61.7767 167.748 -208.278 67.8914 235.648 GPRESSURE: 269720 -128.141 -27.1302 -288.435 -99.1656 -54.8895 274.096 -127.383 -14.6302 319.556 PRESSAVG: 269720 -129.501 69.373 -164.79 15.9848 -112.259 87.9568 -68.7127 -6.60235 128.023 GPRESSAVG: 269720 -127.222 64.4176 -160.374 7.60253 -113.668 99.1816 -67.8322 -7.35811 128.311 TIMING: 269720 CPU: 817.852, 0.00289472/step Wall: 817.852, 0.00289472/step, 0.185166 hours remaining, 207.402344 MB of memory in use. ENERGY: 269720 728.6961 2050.7638 1999.7835 102.4623 -206016.9032 17633.2721 120.3414 0.0000 34297.0532 -149084.5308 299.5247 -183381.5840 -148988.6089 298.4662 11.6474 45.5085 555576.8248 -37.9124 -37.5263 PRESSURE: 269760 257.101 85.1064 -64.3494 90.9364 -47.024 32.5011 -69.355 -21.6706 410.586 GPRESSURE: 269760 338.919 93.2435 -69.7906 -0.538202 -47.9142 136.603 -5.97572 -43.1751 422.381 PRESSAVG: 269760 -40.7342 -42.9036 -52.5805 -52.396 -21.8438 86.0804 -40.5985 10.5452 118.125 GPRESSAVG: 269760 -44.2146 -44.3018 -48.4662 -41.8152 -21.7311 86.1996 -49.806 10.5301 121.696 TIMING: 269760 CPU: 817.968, 0.00290962/step Wall: 817.968, 0.00290962/step, 0.186087 hours remaining, 207.402344 MB of memory in use. ENERGY: 269760 710.4964 2069.4710 2010.0124 112.6831 -206509.1107 18150.4142 108.8169 0.0000 34193.6179 -149153.5988 298.6214 -183347.2167 -149055.1360 298.5127 206.8877 237.7951 555508.2389 18.5157 18.5833 PRESSURE: 269800 166.563 24.3872 -88.2795 76.7611 -245.361 139.171 -48.0207 107.487 -26.8497 GPRESSURE: 269800 175.185 -23.7836 -191.088 158.807 -175.127 122.92 -13.4375 51.3221 -5.57083 PRESSAVG: 269800 19.3973 23.7696 -52.8382 44.0584 -4.83177 75.8543 -48.1981 14.9455 78.4123 GPRESSAVG: 269800 22.0536 30.4803 -51.2088 33.4544 -7.01742 70.2977 -43.5243 14.1781 78.2477 TIMING: 269800 CPU: 818.086, 0.00293505/step Wall: 818.086, 0.00293505/step, 0.18768 hours remaining, 207.402344 MB of memory in use. ENERGY: 269800 729.0812 2041.8661 1967.2290 124.6460 -206250.0896 17786.3895 116.1909 0.0000 34324.0643 -149160.6227 299.7606 -183484.6870 -149059.3135 298.8194 -35.2161 -1.8375 556530.1611 30.9926 31.0946 PRESSURE: 269840 27.2619 -245.636 -51.5935 -179.618 328.116 192.045 2.95397 213.225 216.889 GPRESSURE: 269840 -24.9976 -295.894 -86.1962 -191.285 341.216 198.042 67.7189 213.895 328.831 PRESSAVG: 269840 55.8171 -73.4805 -79.2894 -9.8906 -9.02494 81.376 -26.2675 80.5162 51.9605 GPRESSAVG: 269840 48.0235 -76.0689 -89.3325 -9.77516 -5.16797 84.1233 -23.7631 77.8882 55.665 TIMING: 269840 CPU: 818.202, 0.00290829/step Wall: 818.202, 0.00290829/step, 0.185937 hours remaining, 207.402344 MB of memory in use. ENERGY: 269840 709.7395 2109.0371 1949.5160 108.2229 -206212.2944 17862.4163 109.8285 0.0000 34235.9415 -149127.5926 298.9910 -183363.5341 -149030.1867 298.8477 190.7558 215.0166 555774.8319 32.9175 32.8402 PRESSURE: 269880 -315.977 74.6873 90.9159 83.1729 118.066 94.733 125.923 68.4573 -70.9877 GPRESSURE: 269880 -202.675 108.866 81.7196 115.199 116.628 112.841 188.541 61.5564 -73.8469 PRESSAVG: 269880 -83.0567 -51.5258 29.4615 -4.19806 49.0092 183.231 75.8234 191.064 45.7544 GPRESSAVG: 269880 -79.1575 -52.8244 35.7647 -0.775775 45.4043 187.302 70.3781 189.044 45.8108 TIMING: 269880 CPU: 818.318, 0.0029107/step Wall: 818.318, 0.0029107/step, 0.186058 hours remaining, 207.402344 MB of memory in use. ENERGY: 269880 715.8684 2115.4935 1984.6835 114.4527 -206114.1431 17708.4417 111.6741 0.0000 34254.2781 -149109.2513 299.1511 -183363.5294 -149014.7682 297.9518 -89.6329 -53.2981 556059.1641 3.9023 4.0192 PRESSURE: 269920 -11.6165 -101.493 101.026 -123.834 -47.2725 38.0672 77.6119 -48.1541 -392.752 GPRESSURE: 269920 48.2422 -96.3097 78.1233 -145.788 -7.88609 -8.3635 149.991 -62.6888 -398.954 PRESSAVG: 269920 66.2174 -28.3621 -23.9816 -45.7775 39.7079 18.4086 -15.048 -43.2423 -160.941 GPRESSAVG: 269920 70.8272 -28.8417 -24.8786 -45.5463 37.0811 4.34087 -7.4183 -39.9609 -162.935 TIMING: 269920 CPU: 818.436, 0.00292695/step Wall: 818.436, 0.00292695/step, 0.187065 hours remaining, 207.402344 MB of memory in use. ENERGY: 269920 711.3565 2070.1021 1979.5844 102.4496 -206021.2005 17650.9264 115.2926 0.0000 34281.8821 -149109.6068 299.3922 -183391.4889 -149011.8492 299.7996 -150.5471 -119.5328 556030.5613 -18.3385 -18.3421 PRESSURE: 269960 188.926 114.949 119.169 41.967 -181.534 74.3551 73.143 4.81671 -242.645 GPRESSURE: 269960 169.826 108.721 149.258 75.3049 -122.683 126.551 65.4041 53.0973 -192.498 PRESSAVG: 269960 12.0104 -4.35436 167.838 -47.0977 74.7374 14.3936 126.002 -74.4698 -74.8533 GPRESSAVG: 269960 6.24697 6.12985 170.621 -48.4117 77.3166 28.8256 124.53 -77.4393 -73.9761 TIMING: 269960 CPU: 818.553, 0.0029429/step Wall: 818.553, 0.0029429/step, 0.188051 hours remaining, 207.402344 MB of memory in use. ENERGY: 269960 715.0236 2054.8301 1996.7977 110.1235 -205825.0818 17683.2137 122.1739 0.0000 34149.0587 -148993.8607 298.2322 -183142.9194 -148899.5619 299.3046 -78.4181 -48.4514 555656.0007 3.9648 3.1958 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 270000 -204.793 120.948 -35.4898 74.5394 7.20354 24.5247 -31.9449 -54.992 84.2342 GPRESSURE: 270000 -174.465 147.398 -60.3843 46.6703 50.9199 17.5847 45.3184 1.80781 107.834 PRESSAVG: 270000 -72.0844 115.78 49.1062 46.2946 -44.2434 -81.1049 14.025 -166.393 -13.5647 GPRESSAVG: 270000 -68.9119 106.536 40.6432 46.8678 -49.5704 -87.6816 16.3778 -167.258 -12.3275 TIMING: 270000 CPU: 818.752, 0.00495958/step Wall: 818.752, 0.00495958/step, 0.316862 hours remaining, 207.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270000 756.3573 2060.0322 1973.3276 112.2975 -206080.0278 17827.9317 126.7309 0.0000 34248.6655 -148974.6852 299.1021 -183223.3507 -148880.4170 299.8198 -37.7851 -5.2368 555870.7868 -43.2975 -43.6033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 PRESSURE: 270040 20.3005 -43.125 -22.3135 -76.3291 404.951 -109.868 67.2907 -141.846 -66.2114 GPRESSURE: 270040 21.3677 -14.3346 11.4445 -90.3227 423.329 -96.6532 40.909 -106.954 6.98214 PRESSAVG: 270040 -33.3975 22.605 -11.6694 -11.4488 43.1509 -74.8481 46.9619 -129.053 68.9709 GPRESSAVG: 270040 -34.6649 20.3472 -7.7714 -7.84293 46.908 -85.5885 37.2488 -123.614 67.3261 TIMING: 270040 CPU: 818.872, 0.00299785/step Wall: 818.872, 0.00299785/step, 0.191496 hours remaining, 207.402344 MB of memory in use. ENERGY: 270040 721.7182 2095.7171 1951.8166 112.9139 -206506.8929 18162.2492 120.0146 0.0000 34273.4880 -149068.9752 299.3189 -183342.4632 -148984.1448 299.2037 119.6801 150.5597 555262.8346 26.2415 26.5231 PRESSURE: 270080 175.985 83.6645 -94.2623 136.631 12.3703 127.941 17.5078 162.627 38.1076 GPRESSURE: 270080 132.319 137.688 -126.71 17.1943 82.5162 152.96 17.7192 205.959 104.453 PRESSAVG: 270080 -61.766 -42.7046 -98.9702 -39.3716 43.2463 3.51305 2.7933 13.2099 15.9742 GPRESSAVG: 270080 -64.7423 -34.3097 -101.27 -43.8492 44.9075 18.4988 1.64899 14.9068 18.4892 TIMING: 270080 CPU: 818.989, 0.00292831/step Wall: 818.989, 0.00292831/step, 0.187021 hours remaining, 207.402344 MB of memory in use. ENERGY: 270080 724.4531 2012.6217 1974.0281 117.8331 -206217.4373 17879.5937 120.3125 0.0000 34305.2318 -149083.3632 299.5961 -183388.5950 -148986.2409 299.9640 75.4876 106.4293 555705.2574 -0.8485 -0.4486 PRESSURE: 270120 -76.8436 -156.167 -142.25 44.1096 -68.8888 378.985 -47.1561 375.307 -9.75365 GPRESSURE: 270120 -29.8918 -117.889 -218.063 108.284 -48.5358 365.369 25.0204 392.941 9.62184 PRESSAVG: 270120 41.9563 -135.783 -219.064 -8.53517 10.8305 229.568 -108.1 243.15 -83.3847 GPRESSAVG: 270120 53.3235 -139.459 -219.283 -1.11115 3.06695 233.083 -103.219 231.953 -87.5823 TIMING: 270120 CPU: 819.106, 0.00292616/step Wall: 819.106, 0.00292616/step, 0.186852 hours remaining, 207.402344 MB of memory in use. ENERGY: 270120 711.5364 2045.7668 1961.1316 114.6080 -205793.0710 17585.2317 130.2764 0.0000 34204.8955 -149039.6247 298.7199 -183244.5202 -148940.9492 298.9876 -51.8287 -22.9353 556033.1583 -10.1993 -10.3973 PRESSURE: 270160 -10.648 -171.598 -110.655 99.9629 -298.599 -146.114 -48.8926 -59.3859 -214.639 GPRESSURE: 270160 25.8331 -161.435 -91.0963 98.818 -326.426 -82.4836 21.4705 -132.944 -135.058 PRESSAVG: 270160 29.4154 -194.761 -205.734 59.0849 -45.1108 77.3241 -128.325 112.725 35.0385 GPRESSAVG: 270160 30.1338 -189.227 -203.05 48.3107 -38.1337 71.7806 -128.372 117.572 28.0473 TIMING: 270160 CPU: 819.223, 0.00294261/step Wall: 819.223, 0.00294261/step, 0.187869 hours remaining, 207.402344 MB of memory in use. ENERGY: 270160 701.3070 2082.2250 1978.4614 118.9302 -205629.4850 17427.0912 131.9691 0.0000 34144.1163 -149045.3847 298.1891 -183189.5011 -148955.0419 298.1616 -174.6286 -145.2169 557295.1308 6.4477 6.6825 PRESSURE: 270200 42.4949 -308.169 -129.576 -130.442 24.062 -120.516 -78.0646 -26.0588 21.9731 GPRESSURE: 270200 59.0887 -244.629 -245.005 -217.802 58.6416 -132.537 -84.1408 -13.2737 67.2171 PRESSAVG: 270200 63.7267 -215.471 -19.1629 15.3384 -3.8218 -40.7732 26.0895 49.4841 -23.6367 GPRESSAVG: 270200 53.8512 -219.737 -10.4012 19.6603 -2.68087 -43.6681 22.3904 46.9384 -14.844 TIMING: 270200 CPU: 819.342, 0.00296099/step Wall: 819.342, 0.00296099/step, 0.18901 hours remaining, 207.402344 MB of memory in use. ENERGY: 270200 708.6933 2078.1359 1941.0349 124.1686 -206171.4515 17913.0437 120.3435 0.0000 34234.5226 -149051.5091 298.9786 -183286.0317 -148958.9650 298.7847 29.5100 61.6491 555948.6353 12.0894 12.1088 PRESSURE: 270240 293.492 27.5591 -289.883 24.1622 -110.886 -121.164 -287.33 -39.7125 -197.537 GPRESSURE: 270240 313.438 -17.3222 -393.212 45.4843 -115.206 -175.941 -232.048 -53.9357 -131.541 PRESSAVG: 270240 168.418 -186.425 -151.805 -101.422 -19.3327 -88.1666 -121.633 9.20493 -117.823 GPRESSAVG: 270240 173.876 -185.053 -148.6 -104.178 -23.5191 -86.8653 -118.165 12.1165 -120.622 TIMING: 270240 CPU: 819.458, 0.00290509/step Wall: 819.458, 0.00290509/step, 0.185409 hours remaining, 207.402344 MB of memory in use. ENERGY: 270240 678.6769 2085.7439 1968.3176 103.9099 -206203.5592 17778.4963 98.8803 0.0000 34440.6083 -149048.9262 300.7784 -183489.5344 -148950.6546 299.8981 -4.9770 22.2302 556784.0732 10.4208 9.9115 PRESSURE: 270280 45.6464 48.4677 4.59696 -37.6756 5.48893 -144.592 -40.4152 -70.7876 81.8383 GPRESSURE: 270280 60.1858 77.2705 -88.3358 -39.7708 45.5937 -127.529 -103.988 -108.6 127.5 PRESSAVG: 270280 19.56 -12.6717 -115.859 -71.5054 22.8364 -41.0586 -128.794 45.5181 -135.885 GPRESSAVG: 270280 20.5476 -17.503 -131.324 -63.0451 24.0324 -36.7906 -122.418 40.0326 -137.854 TIMING: 270280 CPU: 819.576, 0.00295839/step Wall: 819.576, 0.00295839/step, 0.188778 hours remaining, 207.402344 MB of memory in use. ENERGY: 270280 745.6202 2117.2168 1959.4763 109.8915 -206150.0209 17935.7413 111.1619 0.0000 34150.1428 -149020.7701 298.2417 -183170.9129 -148928.7139 298.7601 44.3246 77.7598 557296.8019 -31.1630 -31.0913 PRESSURE: 270320 -114.223 214.269 24.4399 132.83 -50.922 -220.873 18.355 -182.509 150.545 GPRESSURE: 270320 -3.29596 248.803 48.8997 147.432 -87.2373 -197.675 8.78294 -215.828 171.647 PRESSAVG: 270320 48.5366 121.052 -3.98507 29.2093 -81.0844 -132.414 -47.1013 -82.5751 12.4885 GPRESSAVG: 270320 50.1652 127.873 -1.89136 17.142 -83.0255 -139.645 -50.3433 -70.0334 14.4053 TIMING: 270320 CPU: 819.694, 0.00294203/step Wall: 819.694, 0.00294203/step, 0.187702 hours remaining, 207.402344 MB of memory in use. ENERGY: 270320 712.7235 2085.4377 1947.8174 113.2447 -205823.2433 17712.1105 111.8280 0.0000 34157.1414 -148982.9401 298.3028 -183140.0815 -148892.5613 299.3689 -4.8667 27.0378 558154.5340 -6.6864 -6.1517 PRESSURE: 270360 -157.342 18.4949 -77.8636 -12.2117 35.2698 -33.8811 -66.322 -29.5379 -17.644 GPRESSURE: 270360 -136.61 -34.5928 -56.4723 42.7454 81.5333 64.3594 -156.255 -114.033 17.2695 PRESSAVG: 270360 -48.9176 54.9084 1.39987 -6.23994 69.531 -89.0688 5.53432 -59.4743 -65.719 GPRESSAVG: 270360 -49.6016 42.3581 0.100927 7.48084 74.9742 -88.3982 19.202 -61.3262 -69.8794 TIMING: 270360 CPU: 819.81, 0.00290436/step Wall: 819.81, 0.00290436/step, 0.185266 hours remaining, 207.402344 MB of memory in use. ENERGY: 270360 744.1977 2068.4976 1996.9912 113.7297 -206312.1341 17950.9632 109.8171 0.0000 34397.5956 -148930.3419 300.4028 -183327.9376 -148834.2290 299.1252 -46.5722 -12.6025 558054.5696 -15.0352 -14.8356 PRESSURE: 270400 -247.264 -55.331 -72.2288 -46.4685 300.435 -87.175 -50.8516 -123.472 -215.228 GPRESSURE: 270400 -199.859 11.0877 -59.3077 -144.989 360.847 -66.2148 -2.24915 -145.144 -212.898 PRESSAVG: 270400 -29.056 -13.1908 -93.4104 -13.3294 128.647 -7.76986 -62.6157 -35.1712 -79.5024 GPRESSAVG: 270400 -29.5394 -8.52 -86.0013 -26.7638 125.41 -3.10503 -69.8151 -34.5706 -74.3339 TIMING: 270400 CPU: 819.926, 0.00289059/step Wall: 819.926, 0.00289059/step, 0.184355 hours remaining, 207.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270400 720.1392 2044.1228 1998.7056 111.2300 -206068.0327 17962.1539 112.9835 0.0000 34119.2612 -148999.4365 297.9720 -183118.6976 -148904.4504 299.4440 -54.0188 -17.3033 558399.2104 6.6963 7.1787 PRESSURE: 270440 -68.7172 19.122 -168.054 18.1136 94.2021 69.8744 -180.068 153.955 -153.004 GPRESSURE: 270440 -57.5705 4.06443 -171.669 -17.8602 120.047 88.4345 -122.491 78.0369 -93.3116 PRESSAVG: 270440 7.49515 -17.3131 -53.6369 -9.4896 -22.1384 -41.5229 -61.1471 -31.1177 -68.6309 GPRESSAVG: 270440 -0.485987 -12.0931 -60.229 0.543217 -18.3932 -46.8051 -75.2392 -30.2476 -65.6558 TIMING: 270440 CPU: 820.042, 0.00289435/step Wall: 820.042, 0.00289435/step, 0.184563 hours remaining, 207.402344 MB of memory in use. ENERGY: 270440 730.9688 2036.7584 2004.4414 118.0877 -206222.2801 18020.1736 121.7711 0.0000 34170.2505 -149019.8287 298.4173 -183190.0791 -148916.1559 298.8421 -42.5065 -10.2783 558476.4191 -27.7580 -28.1783 PRESSURE: 270480 26.5243 -9.5025 50.759 -48.6138 -255.456 -283.734 57.9629 -14.1539 -319.137 GPRESSURE: 270480 68.8214 2.84515 36.7101 -58.4662 -215.154 -251.585 91.4585 12.3218 -305.871 PRESSAVG: 270480 -19.4853 86.2878 57.7514 63.8976 131.602 -103.208 48.225 74.3071 -76.0887 GPRESSAVG: 270480 -16.3884 91.4064 63.9291 57.8302 129.69 -102.683 52.545 71.7227 -78.8224 TIMING: 270480 CPU: 820.159, 0.00292153/step Wall: 820.159, 0.00292154/step, 0.186264 hours remaining, 207.402344 MB of memory in use. ENERGY: 270480 735.4109 2072.9917 1990.0109 113.7419 -206152.8209 17815.8139 120.0728 0.0000 34235.4974 -149069.2814 298.9871 -183304.7788 -148968.8387 299.7749 -182.6896 -150.7345 558395.5921 12.0092 11.4930 PRESSURE: 270520 -73.1667 22.9271 -333.587 -62.6074 424.054 -246.154 -347.361 123.47 -58.5317 GPRESSURE: 270520 -48.4086 -5.71285 -335.762 -49.4345 462.227 -217.273 -198.111 41.4576 -28.0468 PRESSAVG: 270520 73.9761 0.0138465 -45.6686 -65.2263 35.0469 -199.292 -45.0067 134.178 -157.717 GPRESSAVG: 270520 73.9948 -4.04878 -35.3294 -62.4189 39.7238 -209.734 -50.2299 133.451 -162.692 TIMING: 270520 CPU: 820.275, 0.00292433/step Wall: 820.275, 0.00292433/step, 0.18641 hours remaining, 207.402344 MB of memory in use. ENERGY: 270520 743.2195 2121.2487 1979.5866 112.2555 -206572.4541 18164.5391 120.0706 0.0000 34298.9316 -149032.6026 299.5411 -183331.5342 -148945.0433 300.1339 97.4520 128.5905 557846.0872 -16.2314 -16.3244 PRESSURE: 270560 237.7 35.9845 -8.83411 -42.9674 47.9713 -284.77 -68.5605 -30.2454 -221.09 GPRESSURE: 270560 247.785 29.6074 -39.3924 -36.8052 93.6472 -294.445 -137.506 4.15253 -176.417 PRESSAVG: 270560 -34.5392 -59.8255 8.37113 -146.004 157.753 -229.904 -33.4036 92.7131 -114.592 GPRESSAVG: 270560 -33.2787 -60.8953 -10.1673 -146.591 157.763 -215.7 -11.613 94.2948 -115.546 TIMING: 270560 CPU: 820.393, 0.00293464/step Wall: 820.393, 0.00293464/step, 0.187034 hours remaining, 207.402344 MB of memory in use. ENERGY: 270560 713.8146 2074.0890 1976.4851 115.7020 -206419.8623 17977.6146 105.6494 0.0000 34379.7567 -149076.7508 300.2470 -183456.5075 -148981.0985 299.9847 21.5273 55.0049 558715.4047 2.8740 2.9795 PRESSURE: 270600 -84.8167 127.805 72.2587 54.4213 124.041 -35.6203 28.9424 44.9129 164.222 GPRESSURE: 270600 -67.6447 133.796 7.42943 96.5686 189.366 -104.171 83.1776 19.5485 181.227 PRESSAVG: 270600 -53.552 21.5906 -42.4623 -55.9463 88.3063 -186.026 -85.0488 -32.8386 -79.7898 GPRESSAVG: 270600 -51.6346 26.4813 -44.0926 -58.3588 84.9443 -197.936 -82.7267 -34.1819 -78.6943 TIMING: 270600 CPU: 820.511, 0.00295786/step Wall: 820.511, 0.00295786/step, 0.188481 hours remaining, 207.402344 MB of memory in use. ENERGY: 270600 752.3632 2096.5460 1956.2916 107.8395 -206421.4829 18041.6487 106.6644 0.0000 34206.5513 -149153.5782 298.7343 -183360.1295 -149054.9231 299.1670 67.8154 100.9828 558480.1265 -15.0118 -15.1282 PRESSURE: 270640 285.898 -187.835 -41.9232 -194.531 146.781 -201.026 -106.987 -276.818 182.47 GPRESSURE: 270640 339.893 -90.6854 -77.7728 -165.315 153.079 -122.141 -113.655 -307.847 238.934 PRESSAVG: 270640 27.4683 73.2112 108.63 43.6507 69.9896 -54.0608 49.6109 -40.1838 29.9984 GPRESSAVG: 270640 27.4093 61.8915 127.553 53.0029 63.8735 -39.3687 27.9247 -43.9488 36.9372 TIMING: 270640 CPU: 820.628, 0.00291712/step Wall: 820.628, 0.00291712/step, 0.185853 hours remaining, 207.402344 MB of memory in use. ENERGY: 270640 730.0329 2069.2263 1973.9588 113.2738 -206572.0143 18192.7709 116.5717 0.0000 34267.5330 -149108.6469 299.2669 -183376.1799 -149014.1641 299.6977 205.0498 243.9686 557601.1076 42.4854 42.7400 PRESSURE: 270680 -2.77947 -100.536 -45.8613 -129.709 -177.145 114.369 -102.852 -100.038 -210.407 GPRESSURE: 270680 19.3772 -96.306 -10.9927 -46.7451 -125.033 84.1633 -82.4833 -112.136 -190.416 PRESSAVG: 270680 -89.3832 -90.2574 16.3221 -108.908 -27.3038 23.8382 -56.5141 -137.608 11.2321 GPRESSAVG: 270680 -93.2609 -94.2579 4.14306 -109.243 -20.2602 11.1139 -51.9527 -138.965 6.56584 TIMING: 270680 CPU: 820.745, 0.00293214/step Wall: 820.745, 0.00293214/step, 0.186777 hours remaining, 207.402344 MB of memory in use. ENERGY: 270680 748.6013 2173.4466 1995.4409 115.1604 -206084.6796 17764.8134 120.5039 0.0000 34068.3791 -149098.3340 297.5276 -183166.7132 -148999.9647 298.5249 -130.1105 -98.6907 558637.7381 -35.1517 -35.6518 PRESSURE: 270720 -400.121 -44.1448 -70.2265 -69.7133 -7.91106 155.138 -53.8046 10.6396 62.6832 GPRESSURE: 270720 -383.786 -64.9344 -35.8827 -126.874 32.9411 214.959 -101.657 -0.954788 102.893 PRESSAVG: 270720 10.5359 -6.14188 26.8165 -40.9755 -110.863 169.091 9.96521 -33.0232 105.665 GPRESSAVG: 270720 8.0614 6.28803 35.7617 -50.7352 -111.864 176.429 6.91548 -34.7545 109.563 TIMING: 270720 CPU: 820.862, 0.00292674/step Wall: 820.862, 0.00292674/step, 0.186401 hours remaining, 207.402344 MB of memory in use. ENERGY: 270720 723.1872 2066.1680 1999.9955 109.5205 -205720.2977 17665.8454 109.8149 0.0000 33959.0086 -149086.7577 296.5725 -183045.7663 -148988.0897 298.3870 -115.1164 -82.6505 558873.3938 1.7791 1.9201 PRESSURE: 270760 -207.713 -51.5503 -103.437 -67.145 77.649 99.6055 -105.235 7.79354 4.76079 GPRESSURE: 270760 -123.581 -120.911 -113.636 -57.7832 82.4325 57.5036 -69.7754 88.1823 16.33 PRESSAVG: 270760 -92.4575 -64.2674 -72.6724 -83.3811 30.322 220.776 -54.7411 116.076 -20.7842 GPRESSAVG: 270760 -87.4655 -64.9461 -77.6743 -67.047 27.4219 217.44 -52.0224 119.251 -22.5976 TIMING: 270760 CPU: 820.979, 0.002921/step Wall: 820.979, 0.002921/step, 0.186003 hours remaining, 207.402344 MB of memory in use. ENERGY: 270760 766.6916 2079.4544 1996.3884 115.7511 -206201.3769 17929.4817 112.6727 0.0000 34179.8731 -149021.0640 298.5013 -183200.9371 -148923.1170 298.2001 -41.7677 -8.2728 558581.3511 -27.6399 -27.5470 PRESSURE: 270800 -267.068 147.37 132.1 139.16 -46.6475 145.599 209.034 157.509 -30.9151 GPRESSURE: 270800 -232.85 208.351 157.466 85.4342 12.7492 97.0277 156.511 187.362 -23.602 PRESSAVG: 270800 -78.1494 54.9509 3.6897 48.513 102.875 70.8076 46.6883 33.7657 0.0940074 GPRESSAVG: 270800 -80.8055 54.8405 -8.84903 27.4448 101.319 77.3386 55.2854 34.258 4.8721 TIMING: 270800 CPU: 821.096, 0.00291384/step Wall: 821.096, 0.00291384/step, 0.185515 hours remaining, 207.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270800 754.0237 2100.2124 1982.8479 104.9245 -206156.2754 17819.8958 118.2999 0.0000 34243.8933 -149032.1779 299.0604 -183276.0712 -148943.5378 299.7486 -114.8768 -81.2342 558458.5553 8.2730 8.4618 PRESSURE: 270840 -71.4507 174.557 18.4866 216.571 -307.038 23.9414 100.639 122.294 -344.035 GPRESSURE: 270840 -25.879 140.962 -2.01832 251.853 -313.974 31.5125 47.2135 106.552 -281.665 PRESSAVG: 270840 -18.0348 26.0515 34.5618 36.993 6.96064 -33.2315 113.709 17.3 -7.68706 GPRESSAVG: 270840 -16.7317 25.8806 33.5306 44.0474 10.7113 -32.0412 120.696 11.0294 -12.9857 TIMING: 270840 CPU: 821.212, 0.00290454/step Wall: 821.212, 0.00290454/step, 0.18489 hours remaining, 207.402344 MB of memory in use. ENERGY: 270840 733.1964 2065.7840 1982.5753 108.5600 -205914.0785 17470.7882 109.5052 0.0000 34407.8806 -149035.7889 300.4926 -183443.6695 -148939.4485 299.7769 -240.8411 -207.1727 558745.6664 -6.2537 -6.3354 PRESSURE: 270880 -373.072 15.5945 -127.159 115.75 -135.962 -92.716 -137.344 13.2754 -241.43 GPRESSURE: 270880 -375.697 2.85895 -187.76 82.6194 -52.121 -72.8548 -61.2422 67.191 -207.94 PRESSAVG: 270880 50.5255 -18.8614 -79.2891 50.656 -3.58159 -71.7164 -41.2922 36.9488 -89.8739 GPRESSAVG: 270880 47.934 -14.0439 -67.5513 51.3684 -2.20245 -79.1132 -49.9992 38.522 -87.2618 TIMING: 270880 CPU: 821.329, 0.00292528/step Wall: 821.329, 0.00292528/step, 0.186178 hours remaining, 207.402344 MB of memory in use. ENERGY: 270880 731.8493 2079.2952 2002.4129 111.0647 -206057.6655 17645.0338 106.0315 0.0000 34344.8419 -149037.1363 299.9420 -183381.9782 -148940.2201 299.9252 -250.1547 -211.9193 557999.1062 -14.3100 -13.8434 PRESSURE: 270920 42.7364 85.3213 157.26 215.742 -109.123 -310.066 93.4374 -297.184 -137.032 GPRESSURE: 270920 39.1099 34.1671 84.5356 216.081 -33.2162 -251.047 197.978 -260.804 -121.009 PRESSAVG: 270920 -69.3268 -50.275 43.3932 79.589 -70.6948 -171.894 1.85533 -89.7783 100.898 GPRESSAVG: 270920 -63.3662 -61.4401 42.0774 85.3216 -72.7971 -173.791 -1.87718 -85.1612 96.5093 TIMING: 270920 CPU: 821.446, 0.00294135/step Wall: 821.446, 0.00294135/step, 0.187168 hours remaining, 207.402344 MB of memory in use. ENERGY: 270920 748.6280 2093.1712 1990.6371 122.9317 -205789.8301 17591.2521 119.6950 0.0000 34059.9583 -149063.5565 297.4541 -183123.5149 -148966.0537 298.8016 -67.8062 -38.3719 557799.3160 -13.0413 -13.2180 PRESSURE: 270960 -121.153 -82.2869 -57.1405 -30.6362 250.837 170.26 -75.6875 69.6755 -90.3167 GPRESSURE: 270960 -57.7736 -118.443 -37.6367 17.3998 245.652 134.568 -31.5287 51.7066 -45.9465 PRESSAVG: 270960 -60.8683 -60.1006 27.1493 24.9867 51.6417 -66.2482 -22.5283 -112.903 37.8624 GPRESSAVG: 270960 -65.4198 -51.6859 35.332 24.4389 47.7498 -79.1122 -19.7029 -105.666 47.909 TIMING: 270960 CPU: 821.565, 0.00296623/step Wall: 821.565, 0.00296623/step, 0.188718 hours remaining, 207.402344 MB of memory in use. ENERGY: 270960 732.0721 2101.3489 1972.8105 123.7160 -205985.4031 17681.9071 119.3607 0.0000 34271.1540 -148983.0339 299.2985 -183254.1879 -148884.2279 297.8651 13.1224 47.3108 557503.5607 9.5452 10.0797 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 271000 WRITING COORDINATES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 271000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 271000 255.662 72.9207 26.116 71.017 35.9572 38.5209 -61.3216 -134.503 57.1303 GPRESSURE: 271000 273.595 57.0756 64.7092 101.723 53.4104 81.2671 -28.7099 -156.731 115.964 PRESSAVG: 271000 84.7797 49.2415 93.3511 71.0216 26.6594 88.0403 46.9222 -54.6213 9.88578 GPRESSAVG: 271000 86.0692 56.1837 81.8495 65.9484 30.5442 106.709 42.7313 -65.8 4.20386 TIMING: 271000 CPU: 821.7, 0.00337382/step Wall: 821.7, 0.00337382/step, 0.214613 hours remaining, 207.402344 MB of memory in use. ENERGY: 271000 738.1436 2087.1437 1978.2882 125.2956 -206079.8041 17941.2053 112.0666 0.0000 34184.4729 -148913.1882 298.5415 -183097.6611 -148820.7768 299.0501 116.2497 147.6566 556621.7975 40.4416 40.2724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 271000 PRESSURE: 271040 327.568 -19.829 165.418 0.429288 245.588 239.212 58.1497 75.9727 193.38 GPRESSURE: 271040 345.299 -55.5119 203.855 58.3208 250.416 153.934 20.5698 142.705 264.845 PRESSAVG: 271040 26.6943 65.0635 150.715 76.4486 59.9107 186.428 40.2248 8.75702 -69.2653 GPRESSAVG: 271040 23.2459 57.7964 155.738 76.1488 65.5888 187.188 43.0119 11.4236 -71.3481 TIMING: 271040 CPU: 821.819, 0.0029791/step Wall: 821.819, 0.0029791/step, 0.189471 hours remaining, 207.402344 MB of memory in use. ENERGY: 271040 735.8577 2092.4275 1977.4425 119.1563 -206488.4809 18256.4681 107.3195 0.0000 34327.6741 -148872.1352 299.7921 -183199.8093 -148777.8552 299.9515 255.5120 286.8532 556251.7366 5.7799 5.8289 PRESSURE: 271080 88.8846 -137.712 -128.901 -149.703 -109.799 230.841 -126.967 91.2403 -257.491 GPRESSURE: 271080 57.4278 -230.885 -127.337 -111.51 -59.6331 279.614 -162.471 137.635 -177.313 PRESSAVG: 271080 142.95 -82.645 -17.1259 -71.1428 -48.4578 272.157 -62.7868 131.252 -166.607 GPRESSAVG: 271080 140.958 -100.816 -15.5951 -62.8763 -52.7554 266.939 -60.3524 133.787 -160.788 TIMING: 271080 CPU: 821.938, 0.00296129/step Wall: 821.938, 0.00296129/step, 0.188305 hours remaining, 207.402344 MB of memory in use. ENERGY: 271080 729.3033 2097.1481 2003.9250 117.9110 -205832.2701 17564.2275 117.2251 0.0000 34394.9624 -148807.5677 300.3798 -183202.5300 -148719.1386 300.0314 -92.8018 -59.8394 557556.1966 -24.0382 -24.1949 PRESSURE: 271120 -5.10734 -36.6717 -91.9876 -65.4824 -163.947 -140.555 37.6944 -172.513 -118.768 GPRESSURE: 271120 19.0095 -65.7272 50.1419 -127.991 -177.363 -195.083 -71.9055 -176.965 -38.6264 PRESSAVG: 271120 131.883 7.38964 -57.0466 -13.7679 -56.6684 2.76433 10.7377 -91.3199 -59.8709 GPRESSAVG: 271120 136.009 20.9712 -58.8456 -27.8051 -58.5931 7.24947 -7.2702 -93.837 -59.7201 TIMING: 271120 CPU: 822.054, 0.00291584/step Wall: 822.054, 0.00291584/step, 0.185383 hours remaining, 207.402344 MB of memory in use. ENERGY: 271120 744.8368 2106.7169 1986.5850 123.3886 -206143.7365 17758.6232 116.9830 0.0000 34519.5528 -148787.0502 301.4678 -183306.6030 -148683.8805 300.3142 -95.9407 -65.6601 557006.0692 5.1144 5.8987 PRESSURE: 271160 97.4886 29.9572 -94.4877 -2.43915 36.3791 144.109 3.98692 49.392 -235.828 GPRESSURE: 271160 156.843 98.9579 31.9175 -54.041 40.515 147.123 -111.167 31.4955 -208.901 PRESSAVG: 271160 47.2962 -85.3346 -61.0974 -113.629 146.803 67.9631 62.7843 4.14018 -129.695 GPRESSAVG: 271160 43.5226 -85.5365 -57.6512 -104.908 154.044 69.4872 74.3826 3.99693 -134.85 TIMING: 271160 CPU: 822.171, 0.00292217/step Wall: 822.171, 0.00292217/step, 0.185752 hours remaining, 207.402344 MB of memory in use. ENERGY: 271160 737.9137 2010.6465 1997.9723 126.9587 -205834.3182 17794.0424 116.9292 0.0000 34275.2993 -148774.5560 299.3347 -183049.8553 -148671.0772 299.9275 -33.9867 -3.8478 557680.4406 21.4679 20.9058 PRESSURE: 271200 -303.616 22.4645 47.7325 21.643 -75.284 -22.5922 97.8814 -48.115 8.48702 GPRESSURE: 271200 -305.116 32.042 41.3183 -97.6189 -33.91 -100.493 41.2145 37.6494 67.692 PRESSAVG: 271200 -86.494 51.3335 -48.2943 27.0445 54.3715 -4.01853 19.288 -54.3115 5.1147 GPRESSAVG: 271200 -77.187 61.1818 -53.9683 9.29142 50.9788 -7.96238 19.3446 -49.4277 0.625025 TIMING: 271200 CPU: 822.288, 0.00293117/step Wall: 822.288, 0.00293117/step, 0.186292 hours remaining, 207.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 271200 730.4058 2097.2852 1987.9835 123.6975 -205947.7832 17696.8680 121.8224 0.0000 34405.8693 -148783.8515 300.4750 -183189.7208 -148687.1787 299.8721 -123.4709 -90.4447 556674.0973 -9.0026 -8.5277 PRESSURE: 271240 -76.9539 74.6592 -93.8177 92.4721 -134.207 -110.006 -58.4891 -108.111 -5.5064 GPRESSURE: 271240 -31.6884 126.542 -74.7831 107.335 -121.671 -37.9001 -47.115 -84.9752 43.3846 PRESSAVG: 271240 -125.198 -36.2959 -129.924 -16.1568 -114.57 -58.7775 -88.876 -83.3028 112.912 GPRESSAVG: 271240 -129.527 -44.7298 -124.566 -9.2236 -115.119 -58.9716 -85.0108 -91.0292 118.671 TIMING: 271240 CPU: 822.405, 0.00291094/step Wall: 822.405, 0.00291093/step, 0.184974 hours remaining, 207.402344 MB of memory in use. ENERGY: 271240 682.2417 2115.5346 1989.4542 124.3610 -205563.9259 17443.3091 114.1271 0.0000 34277.5708 -148817.3273 299.3546 -183094.8981 -148716.9225 300.5022 -72.2223 -36.6584 556845.0292 -42.2853 -41.9919 PRESSURE: 271280 278.059 22.9195 -99.918 4.82292 -135.322 -237.871 -64.8399 -106.967 62.4315 GPRESSURE: 271280 305.252 -27.8454 -143.196 67.0986 -103.993 -306.806 -16.1616 -15.2632 106.062 PRESSAVG: 271280 18.0372 107.503 -61.8584 105.918 -146.001 -149.244 -35.3436 -71.6085 183.071 GPRESSAVG: 271280 16.3574 109.383 -70.962 107.012 -152.063 -156.076 -29.9085 -61.0928 188.839 TIMING: 271280 CPU: 822.522, 0.00293415/step Wall: 822.522, 0.00293415/step, 0.186417 hours remaining, 207.402344 MB of memory in use. ENERGY: 271280 715.7497 2158.4821 1972.0397 115.6052 -206314.7685 17872.8460 121.4926 0.0000 34565.8563 -148792.6970 301.8722 -183358.5532 -148697.7866 300.6784 68.3893 102.4402 555954.6850 18.3690 17.7111 PRESSURE: 271320 21.8762 -9.55102 -62.1358 -0.734104 10.5997 -100.732 18.1277 41.1632 169.629 GPRESSURE: 271320 103.785 -29.9241 -132.924 52.7208 -7.04683 -164.969 31.8683 6.33327 197.546 PRESSAVG: 271320 24.7878 91.1262 -42.7383 86.364 -45.5108 -118.249 29.8426 34.5853 -84.26 GPRESSAVG: 271320 26.7893 91.1953 -26.527 92.8115 -44.0074 -114.977 15.3979 26.4446 -87.6203 TIMING: 271320 CPU: 822.638, 0.00290142/step Wall: 822.638, 0.00290142/step, 0.184305 hours remaining, 207.402344 MB of memory in use. ENERGY: 271320 758.4903 2105.2714 1990.7360 130.4166 -206268.8943 18026.6510 110.8893 0.0000 34287.5145 -148858.9252 299.4414 -183146.4397 -148761.8804 300.6179 67.3682 98.0946 555751.7989 -34.9943 -34.9461 PRESSURE: 271360 117.373 -90.9923 219.667 -124.389 46.1376 -41.1007 150.356 73.9547 -70.951 GPRESSURE: 271360 150.201 -67.7453 275.55 -137.369 68.5406 -29.5798 164.616 -42.9627 -24.0903 PRESSAVG: 271360 53.5176 -119.338 -15.6626 -132.3 -93.9258 -71.3387 -17.8279 43.9335 49.5749 GPRESSAVG: 271360 54.4794 -122.385 -19.955 -133.05 -91.2536 -64.4148 -11.2899 33.0969 44.9323 TIMING: 271360 CPU: 822.755, 0.00292645/step Wall: 822.755, 0.00292644/step, 0.185862 hours remaining, 207.402344 MB of memory in use. ENERGY: 271360 750.5224 2088.3228 1978.4361 112.1179 -206151.6407 17911.5114 121.5150 0.0000 34342.9226 -148846.2924 299.9253 -183189.2150 -148745.6153 299.4291 30.8533 64.8837 555427.3385 3.0556 2.7194 PRESSURE: 271400 -111.892 -65.7049 48.907 -136.08 -20.4677 -138.1 -34.9334 -44.9672 -115.135 GPRESSURE: 271400 -40.3344 -66.9067 -24.8025 -149.12 -12.2296 -143.836 -31.56 -72.6437 -95.0161 PRESSAVG: 271400 3.41253 -65.5497 51.549 -123.986 126.713 -22.0641 -25.168 79.9897 -69.768 GPRESSAVG: 271400 4.94814 -61.1326 48.1295 -124.584 122.627 -31.1955 -27.911 92.9871 -67.5213 TIMING: 271400 CPU: 822.872, 0.00290856/step Wall: 822.872, 0.00290856/step, 0.184694 hours remaining, 207.402344 MB of memory in use. ENERGY: 271400 766.0592 2040.4376 1984.6142 113.2896 -205789.2614 17660.9049 117.5986 0.0000 34185.6502 -148920.7071 298.5518 -183106.3573 -148822.5624 299.2423 -82.4981 -49.1934 556122.6559 20.1193 20.0179 PRESSURE: 271440 48.2178 -20.7741 143.859 -60.9825 165.279 -130.586 80.319 -27.2575 -376.013 GPRESSURE: 271440 55.8906 -65.753 71.1744 -119.834 222.439 -134.134 127.725 -67.0084 -326.217 PRESSAVG: 271440 -50.0221 -36.5362 185.256 -90.4426 50.2976 -77.2197 109.606 10.8517 -53.707 GPRESSAVG: 271440 -52.1656 -44.6104 174.458 -84.3993 56.2479 -72.5341 116.598 16.108 -57.5759 TIMING: 271440 CPU: 822.989, 0.00293626/step Wall: 822.989, 0.00293626/step, 0.18642 hours remaining, 207.402344 MB of memory in use. ENERGY: 271440 698.5272 2113.8542 1984.7806 117.3342 -206058.7775 17846.0019 110.9632 0.0000 34234.1062 -148953.2101 298.9750 -183187.3163 -148855.9562 298.9531 -54.1723 -15.9623 556463.7290 -17.8105 -17.8312 PRESSURE: 271480 222.853 194.79 241.021 201.942 36.9028 -0.679945 189.233 0.442545 65.0539 GPRESSURE: 271480 235.26 191.433 192.051 201.186 81.6985 78.2299 200.124 22.6672 104.291 PRESSAVG: 271480 7.78294 -36.216 151.892 -60.0743 136.186 -113.653 88.4053 -50.0346 -93.9461 GPRESSAVG: 271480 11.2156 -41.0984 164.459 -64.0746 128.778 -119.628 88.534 -58.8563 -88.6442 TIMING: 271480 CPU: 823.106, 0.00293026/step Wall: 823.106, 0.00293026/step, 0.186007 hours remaining, 207.402344 MB of memory in use. ENERGY: 271480 733.2563 2063.0810 1992.6336 113.0501 -206414.3246 18026.3004 110.9812 0.0000 34354.7014 -149020.3205 300.0282 -183375.0219 -148922.7735 299.5573 108.2700 140.4163 555896.1612 16.6743 17.1165 PRESSURE: 271520 75.6491 -51.1156 -73.9558 -52.0668 -31.231 80.9648 -147.374 -9.87801 -131.476 GPRESSURE: 271520 122.038 71.1717 -48.2266 -172.575 -6.70944 113.351 -109.634 -9.15272 -91.6308 PRESSAVG: 271520 119.377 64.7551 -37.5657 75.0948 8.95613 77.2863 -91.6514 12.6182 -142.622 GPRESSAVG: 271520 115.603 63.7352 -43.7603 83.2291 16.6142 75.1195 -92.4546 22.6269 -145.645 TIMING: 271520 CPU: 823.224, 0.00294062/step Wall: 823.224, 0.00294062/step, 0.186631 hours remaining, 207.402344 MB of memory in use. ENERGY: 271520 747.1557 2065.9291 1977.9851 108.3305 -206225.0700 17847.9528 119.3029 0.0000 34332.3786 -149026.0352 299.8332 -183358.4139 -148915.2829 299.2515 -29.0192 7.8991 555845.2461 -4.7630 -4.4758 PRESSURE: 271560 -64.8104 29.269 295.525 43.4753 148.883 118.778 100.271 -57.3693 88.7152 GPRESSURE: 271560 -70.0772 -59.2791 319.187 57.9113 216.913 118.712 57.9686 -72.4264 125.584 PRESSAVG: 271560 -52.6537 -36.2867 137.703 -28.8629 95.4274 86.7192 20.3625 -52.8801 -19.1871 GPRESSAVG: 271560 -47.6088 -32.2512 135.95 -38.4193 85.5272 97.7506 17.5327 -65.2116 -14.3669 TIMING: 271560 CPU: 823.341, 0.00292741/step Wall: 823.341, 0.00292741/step, 0.18576 hours remaining, 207.402344 MB of memory in use. ENERGY: 271560 702.3683 2095.2861 1976.1328 110.0796 -206120.4842 17737.6081 117.5132 0.0000 34381.1287 -149000.3675 300.2589 -183381.4961 -148898.6671 299.3041 57.5960 90.8068 556087.8019 7.8622 7.8505 PRESSURE: 271600 -43.6111 126.23 99.1398 130.007 -261.447 -82.241 -114.178 -246.573 -39.8595 GPRESSURE: 271600 -40.0984 108.399 119.139 163.452 -203.951 7.76674 -107.91 -266.898 2.28083 PRESSAVG: 271600 62.7505 -31.107 262.106 -13.8861 -79.0564 19.9894 28.5881 -150.821 100.963 GPRESSAVG: 271600 59.5968 -26.2669 261.312 -16.5938 -74.651 17.9633 24.3215 -147.013 98.9281 TIMING: 271600 CPU: 823.458, 0.00293168/step Wall: 823.458, 0.00293168/step, 0.185999 hours remaining, 207.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 271600 739.5359 2060.9026 1995.0573 111.7662 -205964.7341 17671.0676 115.5996 0.0000 34352.6478 -148918.1570 300.0102 -183270.8048 -148826.6228 300.2736 -114.9726 -80.5896 557716.1889 28.2192 27.9580 PRESSURE: 271640 -97.1278 -36.2946 236.384 -52.8573 10.5986 104.835 106.049 34.5985 -470.282 GPRESSURE: 271640 -126.92 -37.126 179.435 -0.157605 8.44645 68.7811 -19.199 21.3196 -340.214 PRESSAVG: 271640 -21.3719 61.9057 97.4157 50.2651 -30.9384 -3.42464 -75.9615 -112.154 -123.909 GPRESSAVG: 271640 -21.5703 59.2601 100.691 55.217 -28.2706 -15.9262 -67.9967 -112.014 -125.944 TIMING: 271640 CPU: 823.575, 0.00291811/step Wall: 823.575, 0.00291811/step, 0.185105 hours remaining, 207.402344 MB of memory in use. ENERGY: 271640 738.8173 2097.4443 1994.4507 101.5773 -206046.6595 17698.2721 130.5285 0.0000 34284.6876 -149000.8817 299.4167 -183285.5694 -148893.2362 299.6344 -185.6037 -152.8959 558194.1427 -58.7397 -58.5950 PRESSURE: 271680 -66.9543 56.5573 196.329 40.1928 -228.679 27.9969 87.168 14.5546 -250 GPRESSURE: 271680 -60.9747 13.5605 128.708 108.394 -162.458 -35.1394 192.266 31.5133 -233.321 PRESSAVG: 271680 -100.52 29.2959 144.084 16.1543 28.942 19.7493 22.464 -40.7549 83.3275 GPRESSAVG: 271680 -99.4085 35.5208 142.423 8.50563 27.2123 27.3258 18.885 -43.1315 84.3138 TIMING: 271680 CPU: 823.693, 0.00293516/step Wall: 823.693, 0.00293516/step, 0.186154 hours remaining, 207.402344 MB of memory in use. ENERGY: 271680 737.7436 2099.9044 1971.0493 114.1262 -205734.8729 17516.7644 120.2569 0.0000 34177.0134 -148998.0149 298.4764 -183175.0282 -148900.4887 299.9696 -181.8779 -152.2512 558143.2097 3.9165 4.0392 PRESSURE: 271720 22.3602 107.348 109.83 98.7878 -120.019 122.414 39.8247 237.335 58.5892 GPRESSURE: 271720 12.2794 42.005 100.591 136.677 -61.1364 154.941 47.0827 260.71 119.889 PRESSAVG: 271720 41.761 61.4008 148.42 45.0199 43.057 -37.1289 67.3274 33.2339 20.9992 GPRESSAVG: 271720 41.694 48.6574 153.485 46.7281 42.193 -33.8495 62.5208 35.6993 21.8944 TIMING: 271720 CPU: 823.81, 0.00293382/step Wall: 823.81, 0.00293382/step, 0.186037 hours remaining, 207.402344 MB of memory in use. ENERGY: 271720 745.7697 2055.2967 1982.6528 133.6658 -206071.7679 17730.9316 121.5472 0.0000 34265.4444 -149036.4598 299.2486 -183301.9041 -148947.3986 299.4306 -13.0231 23.6774 556335.8722 35.2724 35.2604 PRESSURE: 271760 -149.119 -119.649 -117.977 -150.667 145.217 -167.25 -35.9871 -23.8321 77.0629 GPRESSURE: 271760 -146.993 -110.162 -64.7728 -101.199 205.444 -160.034 -40.4575 50.8753 95.4655 PRESSAVG: 271760 -154.251 -32.9154 44.6795 -54.0645 -11.9757 10.8156 39.5204 142.471 133.193 GPRESSAVG: 271760 -151.566 -28.6484 39.9445 -46.3195 -7.80994 13.0305 37.5084 144.109 127.294 TIMING: 271760 CPU: 823.926, 0.00289925/step Wall: 823.926, 0.00289925/step, 0.183813 hours remaining, 207.402344 MB of memory in use. ENERGY: 271760 721.4628 2135.5574 1989.3044 115.5144 -206185.0407 17661.1336 122.1434 0.0000 34395.6411 -149044.2837 300.3857 -183439.9248 -148942.4715 299.4235 24.3870 51.3053 555944.5120 -11.0113 -10.6939 PRESSURE: 271800 -157.006 33.3198 -9.63187 -23.961 -157.469 -94.0487 123.391 138.405 270.977 GPRESSURE: 271800 -139.234 0.750101 122.351 -32.5087 -87.1081 -172.903 71.3189 154.786 293.028 PRESSAVG: 271800 -206.381 -29.7073 -21.3628 -73.8006 68.0371 -115.353 97.7106 73.0141 52.142 GPRESSAVG: 271800 -207.996 -28.2133 -21.8621 -72.583 64.7993 -127.715 109.927 73.5625 58.1265 TIMING: 271800 CPU: 824.041, 0.00288076/step Wall: 824.041, 0.00288076/step, 0.182608 hours remaining, 207.402344 MB of memory in use. ENERGY: 271800 768.6503 2088.2042 1976.1942 107.9839 -206346.1378 17869.6441 116.5726 0.0000 34336.7578 -149082.1309 299.8714 -183418.8886 -148980.7519 299.3681 -14.4994 22.2288 555439.1690 -28.7341 -28.3569 PRESSURE: 271840 80.284 107.574 -96.0161 3.01763 18.2444 -62.0011 25.5611 132.233 89.586 GPRESSURE: 271840 132.096 57.1593 -71.8262 24.4228 38.9608 -53.1704 60.0058 145.876 127.841 PRESSAVG: 271840 -72.4937 136.703 -57.5288 48.7503 -11.9281 -84.0001 68.0343 119.868 103.354 GPRESSAVG: 271840 -69.425 139.936 -58.6463 40.1544 -8.00135 -73.9924 68.139 115.324 97.6725 TIMING: 271840 CPU: 824.156, 0.00288438/step Wall: 824.156, 0.00288438/step, 0.182806 hours remaining, 207.402344 MB of memory in use. ENERGY: 271840 717.4274 2078.6059 2001.7225 118.6430 -206483.8691 17883.6701 117.8686 0.0000 34391.9302 -149174.0015 300.3533 -183565.9317 -149073.8377 299.8979 62.7048 99.6326 554998.5678 6.3107 6.7487 PRESSURE: 271880 176.45 169.425 67.8602 126.272 78.8412 -61.9512 112.946 35.8784 -93.9998 GPRESSURE: 271880 224.631 200.149 70.1869 62.9983 114.704 -95.3838 151.421 -10.4399 -74.7922 PRESSAVG: 271880 45.857 106.197 -60.6909 43.0966 -79.8694 -171.643 31.6072 -8.66383 38.1069 GPRESSAVG: 271880 39.5536 102.631 -58.4306 50.0118 -72.8103 -184.805 27.965 4.50915 37.9781 TIMING: 271880 CPU: 824.272, 0.00290064/step Wall: 824.272, 0.00290064/step, 0.183804 hours remaining, 207.402344 MB of memory in use. ENERGY: 271880 724.3410 2056.0370 1979.7094 124.4800 -206360.0873 17861.7151 116.7696 0.0000 34301.2876 -149195.7475 299.5617 -183497.0351 -149103.3025 299.4581 53.7639 88.1808 555519.0718 1.3648 1.5738 PRESSURE: 271920 83.1723 84.7096 -49.5601 36.4021 -171.408 -96.4434 -78.5893 -93.3835 -302.004 GPRESSURE: 271920 106.947 73.2076 -34.2091 32.2356 -117.284 -125.196 -46.9396 -36.0242 -275.265 PRESSAVG: 271920 158.642 26.2894 24.1569 -14.2329 15.5872 -71.552 27.9496 -20.3299 -134.965 GPRESSAVG: 271920 160.5 29.8208 23.3255 -22.3075 4.4372 -63.3771 14.7523 -27.6614 -127.169 TIMING: 271920 CPU: 824.392, 0.00298166/step Wall: 824.392, 0.00298166/step, 0.188905 hours remaining, 207.402344 MB of memory in use. ENERGY: 271920 729.4297 2061.2667 1965.1364 112.6494 -206091.7239 17657.2499 119.8159 0.0000 34244.3184 -149201.8574 299.0641 -183446.1758 -149103.6850 299.4040 -130.0796 -95.2006 555829.9748 13.0880 12.5894 PRESSURE: 271960 23.2628 20.2352 -87.1836 -32.422 -0.479933 123.814 -120.493 78.4882 -128.288 GPRESSURE: 271960 47.056 7.39141 -67.7885 -71.1075 89.4342 112.242 -87.8394 75.5938 -149.724 PRESSAVG: 271960 40.2284 22.4918 -7.63663 -44.2864 11.7346 -24.244 -30.2543 -52.181 -154.825 GPRESSAVG: 271960 37.819 18.6645 -3.51094 -33.4937 16.8198 -22.4483 -17.6822 -55.0735 -157.459 TIMING: 271960 CPU: 824.509, 0.00292144/step Wall: 824.509, 0.00292144/step, 0.185057 hours remaining, 207.402344 MB of memory in use. ENERGY: 271960 736.3608 2036.4661 1971.7085 122.6124 -206228.2034 17835.1496 111.7324 0.0000 34197.5002 -149216.6734 298.6553 -183414.1736 -149120.3304 298.9404 -35.1683 -4.4111 555941.0363 -34.2874 -34.2735 PRESSURE: 272000 -85.4923 102.828 -158.742 110.845 165.229 -86.7048 -232.142 -161.98 -108.167 GPRESSURE: 272000 -58.948 104.757 -150.865 212.27 174.445 29.6285 -265.899 -158.224 -66.1238 PRESSAVG: 272000 84.3791 21.1479 -126.351 0.446494 25.8947 20.1628 -191.815 -45.5338 -140.031 GPRESSAVG: 272000 92.2908 21.7966 -119.384 -5.96383 20.8351 26.085 -198.117 -52.2551 -142.666 TIMING: 272000 CPU: 824.627, 0.00296315/step Wall: 824.627, 0.00296316/step, 0.187667 hours remaining, 207.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 272000 709.7291 2057.2656 1987.9029 105.6047 -206104.4307 17744.6142 112.4815 0.0000 34053.8916 -149332.9410 297.4011 -183386.8326 -149241.0946 298.5166 -9.4767 16.4577 556680.9375 -9.9192 -9.8467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 272000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 272000 WRITING COORDINATES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 272000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 272040 57.0284 51.1762 42.8569 74.8035 -198.799 68.716 -5.23474 23.4139 -115.159 GPRESSURE: 272040 97.1292 152.842 -35.8645 29.7461 -160.643 15.9446 -29.8927 48.52 -95.4423 PRESSAVG: 272040 55.3875 -26.3489 -17.681 -0.865604 41.7825 19.6246 -88.9557 -28.4466 -178.266 GPRESSAVG: 272040 49.5643 -19.9587 -25.5683 4.04625 44.6982 12.3498 -93.1121 -17.1087 -175.951 TIMING: 272040 CPU: 824.806, 0.00447002/step Wall: 824.806, 0.00447002/step, 0.283052 hours remaining, 207.402344 MB of memory in use. ENERGY: 272040 711.7933 2064.6667 1972.5464 126.4143 -206254.0852 17798.0020 106.6097 0.0000 34099.1582 -149374.8946 297.7964 -183474.0528 -149276.0093 297.7699 -85.6433 -52.9854 556348.6962 -27.0321 -27.2293 PRESSURE: 272080 -68.116 191.087 -5.8874 149.178 -260.681 -120.634 -12.8583 -111.625 -88.8494 GPRESSURE: 272080 -19.919 130.808 -80.269 168.565 -250.444 -107.421 -26.4337 -40.082 -54.7405 PRESSAVG: 272080 106.135 69.0209 -78.3418 64.2748 -85.5426 21.5641 -101.213 -24.8679 -44.0486 GPRESSAVG: 272080 98.3964 64.5347 -68.7837 62.1266 -82.884 19.4261 -104.756 -24.6796 -39.5223 TIMING: 272080 CPU: 824.923, 0.00292405/step Wall: 824.923, 0.00292405/step, 0.185125 hours remaining, 207.402344 MB of memory in use. ENERGY: 272080 773.0386 2090.3656 1967.6824 117.9104 -206347.0204 17694.5507 112.7877 0.0000 34272.8100 -149317.8750 299.3130 -183590.6851 -149215.9344 298.1498 -139.2155 -108.3678 556041.2150 -7.8187 -8.0033 PRESSURE: 272120 -109.195 27.4769 38.8532 -60.2888 -221.269 44.6165 63.5745 36.9186 -139.38 GPRESSURE: 272120 -136.016 34.9717 -72.7332 -82.8988 -129.434 52.7103 104.384 55.7432 -108.023 PRESSAVG: 272120 139.797 15.6731 21.0994 -55.5417 -54.4706 -6.56557 35.4917 0.807226 -53.8727 GPRESSAVG: 272120 145.816 13.1411 13.0327 -59.2479 -55.4193 -0.940578 36.4312 -2.16247 -58.9432 TIMING: 272120 CPU: 825.04, 0.00292743/step Wall: 825.04, 0.00292743/step, 0.185306 hours remaining, 207.402344 MB of memory in use. ENERGY: 272120 729.3427 2051.9565 1944.8551 116.9627 -206298.7854 17840.3586 108.3867 0.0000 34199.8666 -149307.0563 298.6759 -183506.9230 -149211.8083 298.7512 -156.6147 -124.4909 556404.4077 10.4844 10.4843 PRESSURE: 272160 -48.2524 -5.24967 21.9995 -18.0895 -78.8164 -234.729 138.338 -185.708 -243.579 GPRESSURE: 272160 -20.8269 39.9911 -107.478 58.2826 -72.9147 -231.126 178.125 -200.853 -176.012 PRESSAVG: 272160 81.2464 71.3833 -120.262 10.8803 -1.51295 -123.447 -52.1499 -112.033 -52.5227 GPRESSAVG: 272160 74.3863 84.2751 -122.77 8.36121 -1.66067 -123.174 -45.4763 -118.283 -46.0348 TIMING: 272160 CPU: 825.157, 0.00292853/step Wall: 825.157, 0.00292853/step, 0.185343 hours remaining, 207.402344 MB of memory in use. ENERGY: 272160 701.2629 2087.2399 1953.7872 111.1439 -206477.2333 17968.0417 114.8382 0.0000 34174.8015 -149366.1180 298.4570 -183540.9194 -149264.2353 298.8365 -123.5491 -89.9180 556312.2354 9.0702 8.8969 PRESSURE: 272200 87.7955 -86.7942 -28.8753 -44.1374 -279.304 -209.907 18.4452 -101.757 -51.3807 GPRESSURE: 272200 84.232 -130.122 -67.2828 -7.02238 -200.924 -239.867 -18.4366 -151.696 -23.2393 PRESSAVG: 272200 36.2222 9.78728 -93.861 30.6054 -21.7867 -173.935 -0.373504 -89.2393 -16.0302 GPRESSAVG: 272200 40.114 8.17454 -92.1449 33.0753 -18.0929 -177.154 -3.27721 -86.4208 -24.476 TIMING: 272200 CPU: 825.272, 0.0028681/step Wall: 825.272, 0.0028681/step, 0.181487 hours remaining, 207.402344 MB of memory in use. ENERGY: 272200 753.5257 2088.3690 1999.2427 102.6807 -206396.4476 17939.7187 123.2660 0.0000 34065.8410 -149323.8037 297.5055 -183389.6447 -149225.9202 298.3881 -80.9630 -46.6438 557599.9941 -0.5316 -0.8183 PRESSURE: 272240 -189.985 -7.52336 147.929 72.3546 -103.796 -172.962 126.926 10.8861 -1.67599 GPRESSURE: 272240 -152.676 15.4371 185.685 100.95 -92.3404 -154.443 165.202 -13.5951 56.6397 PRESSAVG: 272240 -59.7083 32.1495 -45.6989 93.5054 36.8225 -210.572 -40.4173 -47.4321 45.9892 GPRESSAVG: 272240 -59.1235 28.0933 -48.1962 95.7544 34.1251 -206.186 -19.4899 -42.5436 45.504 TIMING: 272240 CPU: 825.387, 0.00288176/step Wall: 825.387, 0.00288176/step, 0.182319 hours remaining, 207.402344 MB of memory in use. ENERGY: 272240 743.5612 2091.1505 1980.8148 113.0678 -206290.4100 17878.9413 120.2670 0.0000 33998.4496 -149364.1578 296.9169 -183362.6075 -149260.3181 298.0549 -98.4856 -62.7924 557463.2117 7.7011 6.8352 PRESSURE: 272280 -233.274 -6.80334 -53.757 39.9925 -112.576 -61.9413 -106.577 54.2918 -84.1599 GPRESSURE: 272280 -189.838 44.5184 -116.429 26.2283 -62.0682 -114.083 -143.624 78.6498 -82.2339 PRESSAVG: 272280 65.8192 3.30607 -57.5554 77.9924 31.3529 -131.305 -101.24 17.7774 -45.4739 GPRESSAVG: 272280 67.7124 2.18793 -59.1926 76.3725 29.0058 -139.957 -114.234 15.6598 -44.1813 TIMING: 272280 CPU: 825.503, 0.00289298/step Wall: 825.503, 0.00289298/step, 0.182997 hours remaining, 207.402344 MB of memory in use. ENERGY: 272280 700.6506 2047.5837 1978.0311 102.4551 -205864.9755 17589.1556 117.9067 0.0000 34040.9975 -149288.1951 297.2885 -183329.1926 -149186.7163 297.6989 -143.3367 -111.3799 557734.6150 17.2327 17.5123 LDB: ============= START OF LOAD BALANCING ============== 828.912 LDB: ============== END OF LOAD BALANCING =============== 828.912 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 828.914 PRESSURE: 272320 -36.832 84.6793 137.361 23.5915 66.8639 94.7819 99.4879 115.722 -241.249 GPRESSURE: 272320 3.89059 78.3093 175.331 40.3714 101.387 6.0651 73.6028 139.729 -216.624 PRESSAVG: 272320 33.7547 117.366 141.401 104.344 13.4493 -13.1675 89.2746 44.4737 4.72148 GPRESSAVG: 272320 40.1209 110.195 151.327 114.984 11.9712 -22.9548 87.3783 39.6333 0.918744 TIMING: 272320 CPU: 825.621, 0.00295965/step Wall: 825.621, 0.00295965/step, 0.187181 hours remaining, 207.343750 MB of memory in use. ENERGY: 272320 749.8333 2071.5751 1993.9529 99.4286 -206480.3414 17834.0914 113.8570 0.0000 34357.4931 -149260.1100 300.0525 -183617.6031 -149170.5230 298.1900 -70.4058 -37.1153 556476.3529 17.3085 17.6703 PRESSURE: 272360 -276.633 -34.0478 72.0449 -204.278 152.088 133.358 19.2086 54.1916 -47.0287 GPRESSURE: 272360 -220.355 -47.4762 117.79 -263.624 171.567 211.218 -51.766 87.0534 -31.584 PRESSAVG: 272360 -94.6072 -16.7798 -94.0398 -126.497 140.31 -0.903783 -133.786 -16.3109 77.9233 GPRESSAVG: 272360 -101.66 -3.38869 -89.6521 -138.028 141.549 19.456 -139.061 -20.4207 82.4255 TIMING: 272360 CPU: 825.738, 0.00292816/step Wall: 825.738, 0.00292816/step, 0.185157 hours remaining, 207.343750 MB of memory in use. ENERGY: 272360 717.7543 2074.1130 1968.4955 124.7014 -206296.5708 17867.0497 119.8194 0.0000 34273.6122 -149151.0253 299.3200 -183424.6375 -149050.5677 299.1840 -57.1911 -26.7907 556873.6226 41.2087 40.7717 LDB: ============= START OF LOAD BALANCING ============== 829.207 LDB: Largest compute 4827 load 0.028723 is 24.4% of average load 0.117825 LDB: Average compute 0.001718 is 1.5% of average load 0.117825 LDB: TIME 829.209 LOAD: AVG 0.117825 MAX 0.161237 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.344 MB LDB: TIME 829.21 LOAD: AVG 0.117825 MAX 0.161237 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: TIME 829.21 LOAD: AVG 0.117825 MAX 0.161237 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.441 MB LDB: ============== END OF LOAD BALANCING =============== 829.212 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 829.216 PRESSURE: 272400 -209.908 -12.1939 8.09274 -142.904 -253.769 75.6295 -118.686 44.2318 -286.749 GPRESSURE: 272400 -183.811 -116.134 22.4345 -66.2404 -247.841 65.1135 -157.088 62.1419 -202.217 PRESSAVG: 272400 -81.0702 16.4123 15.94 -153.873 87.1135 50.8211 -54.3356 -29.6392 61.3596 GPRESSAVG: 272400 -87.8671 11.9291 17.4566 -146.671 88.3821 41.6258 -51.6002 -23.9497 67.9541 TIMING: 272400 CPU: 825.865, 0.00315495/step Wall: 825.865, 0.00315495/step, 0.199463 hours remaining, 206.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 272400 727.5897 2087.2051 1962.8514 112.9470 -205680.2214 17326.6443 116.8757 0.0000 34289.4419 -149056.6664 299.4582 -183346.1083 -148961.1547 298.7478 -250.1419 -211.2898 557368.3842 22.4676 22.8230 PRESSURE: 272440 12.0862 51.9588 98.1026 -8.44843 -112.207 -169.959 9.75509 -78.2716 98.6116 GPRESSURE: 272440 93.5661 20.454 95.4929 -106.868 -84.0154 -259.506 -47.8789 -157.724 92.7415 PRESSAVG: 272440 27.1878 -27.4137 165.534 -116.185 24.7068 -110.252 46.4226 -78.1772 -123.634 GPRESSAVG: 272440 34.103 -25.7007 164.271 -120.963 21.5319 -100.597 45.8055 -81.9249 -127.154 TIMING: 272440 CPU: 825.98, 0.00289263/step Wall: 825.98, 0.00289263/step, 0.182847 hours remaining, 206.386719 MB of memory in use. ENERGY: 272440 725.0949 2149.0042 1980.3646 117.0659 -206368.0247 17810.3849 126.4681 0.0000 34424.4598 -149035.1823 300.6374 -183459.6420 -148941.2127 300.0208 -0.5030 34.0974 556118.5235 -23.9133 -23.8399 PRESSURE: 272480 121.09 -153.826 141.681 -155.13 131.152 -141.823 11.5728 -49.6993 4.10952 GPRESSURE: 272480 57.8856 -145.151 229.574 -183.74 159.319 -204.789 -5.61332 48.4141 124.768 PRESSAVG: 272480 -8.34404 -78.1682 162.771 -109.956 -26.7145 -213.094 64.1339 -97.859 89.3489 GPRESSAVG: 272480 -9.62929 -72.2308 157.696 -121.731 -23.0075 -215.915 63.2455 -98.0128 85.138 TIMING: 272480 CPU: 826.097, 0.00292968/step Wall: 826.097, 0.00292968/step, 0.185156 hours remaining, 206.386719 MB of memory in use. ENERGY: 272480 721.5159 2167.2821 1991.2521 122.3523 -206478.9107 18054.1682 129.2736 0.0000 34345.1719 -148947.8946 299.9449 -183293.0665 -148851.7447 299.1020 85.4507 113.9909 556917.4850 18.0968 17.5004 PRESSURE: 272520 56.5033 -172.401 123.39 -88.3076 96.0561 -67.57 14.5931 -53.2911 -0.411447 GPRESSURE: 272520 131.625 -197.923 176.48 -28.9463 145.519 -104.091 14.7585 -35.3004 -25.3779 PRESSAVG: 272520 -120.475 -75.8624 187.288 -28.9672 35.5638 -186.385 57.0645 -135.651 100.39 GPRESSAVG: 272520 -121.194 -81.6046 179.626 -19.4338 37.0987 -193.798 56.9635 -127.387 101.089 TIMING: 272520 CPU: 826.213, 0.00289913/step Wall: 826.213, 0.00289914/step, 0.183193 hours remaining, 206.386719 MB of memory in use. ENERGY: 272520 737.8679 2049.0900 1994.4937 103.4470 -206312.7127 18022.8218 120.2098 0.0000 34269.9527 -149014.8298 299.2880 -183284.7825 -148912.2781 298.9678 50.7160 83.9220 556695.5723 5.1598 5.6645 PRESSURE: 272560 -141.77 -22.6932 -13.5658 84.1929 -62.4144 106.389 30.1692 62.5378 -60.1909 GPRESSURE: 272560 -116.706 -57.9688 -15.0302 186.235 -24.6699 85.4453 86.7319 107.664 -32.2957 PRESSAVG: 272560 -43.3383 -101.655 48.3337 -10.8334 55.4315 70.3502 1.89032 47.6545 -21.6176 GPRESSAVG: 272560 -41.6316 -99.5005 49.0074 -7.49675 51.4876 72.3352 5.30127 46.8357 -19.1043 TIMING: 272560 CPU: 826.33, 0.00291928/step Wall: 826.33, 0.00291928/step, 0.184433 hours remaining, 206.386719 MB of memory in use. ENERGY: 272560 754.4608 2080.3891 1947.7702 121.6695 -206105.0814 17753.1068 108.4793 0.0000 34396.0378 -148943.1679 300.3892 -183339.2057 -148851.5847 299.3272 -88.1251 -57.8906 556909.1640 -3.1748 -3.0828 PRESSURE: 272600 47.5107 -18.7025 -242.828 87.8152 -230.249 46.1543 -51.2145 -16.7436 -224.905 GPRESSURE: 272600 48.6102 -15.6603 -233.128 -56.6335 -125.385 106.486 -16.1661 -40.6605 -245.501 PRESSAVG: 272600 58.4787 -101.875 -132.506 14.8048 -130.254 -25.2514 6.39416 -70.2791 -89.3635 GPRESSAVG: 272600 60.591 -101.277 -120.213 13.9115 -124.2 -22.0155 0.216488 -68.9663 -96.5156 TIMING: 272600 CPU: 826.447, 0.00292718/step Wall: 826.447, 0.00292718/step, 0.1849 hours remaining, 206.386719 MB of memory in use. ENERGY: 272600 765.8056 2074.6766 2005.1776 101.3528 -205870.6078 17575.8861 109.1976 0.0000 34347.0736 -148891.4377 299.9615 -183238.5114 -148790.7994 299.5864 -135.8809 -107.4250 557199.2969 -53.7131 -53.3747 PRESSURE: 272640 -7.46233 74.0165 -235.106 184.369 57.2168 283.025 -54.7633 279.006 20.9317 GPRESSURE: 272640 61.6295 82.9738 -202.013 146.779 50.0787 349.416 -48.9074 267.064 60.9902 PRESSAVG: 272640 101.551 -4.76988 -214.263 94.0065 58.7695 140.437 -15.108 101.839 -132.326 GPRESSAVG: 272640 97.9478 0.659005 -222.701 88.8822 52.9739 127.112 -15.5461 105.328 -123.121 TIMING: 272640 CPU: 826.564, 0.00290972/step Wall: 826.564, 0.00290972/step, 0.183765 hours remaining, 206.386719 MB of memory in use. ENERGY: 272640 725.4164 2092.4792 1975.0045 126.7159 -205732.4478 17691.8347 124.5339 0.0000 34087.9637 -148908.4995 297.6987 -182996.4632 -148810.7174 299.4690 23.5621 57.5661 556587.9832 9.3315 9.2667 PRESSURE: 272680 -16.8113 -194.616 -173.354 -93.393 284.861 -149.883 -36.8963 -120.439 454.371 GPRESSURE: 272680 60.3262 -192.899 -269.945 -128.865 267.691 -150.578 -43.3814 -93.9604 493.827 PRESSAVG: 272680 -113.775 -62.9732 -250.986 55.7106 148.566 -36.4932 -78.8708 -31.4163 40.8455 GPRESSAVG: 272680 -110.421 -69.1934 -250.771 53.0103 147.782 -26.0518 -76.8393 -34.651 38.4807 TIMING: 272680 CPU: 826.681, 0.002934/step Wall: 826.681, 0.002934/step, 0.185266 hours remaining, 206.652344 MB of memory in use. ENERGY: 272680 697.6237 2048.4571 1998.7893 108.0802 -206161.5994 17912.3577 114.6536 0.0000 34390.8622 -148890.7755 300.3440 -183281.6377 -148787.9366 299.0072 240.8069 273.9478 555958.3675 25.2120 25.2805 PRESSURE: 272720 22.2957 -113.878 16.8036 -60.2834 -30.8258 129.091 117.472 147.426 237.089 GPRESSURE: 272720 104.476 -27.3299 44.3199 -97.5056 -12.7324 -4.32477 142.263 213.839 223.805 PRESSAVG: 272720 -84.3093 -109.782 -101.796 -40.4732 3.364 -75.2289 19.6476 -41.0174 58.2018 GPRESSAVG: 272720 -79.1314 -105.437 -107.865 -30.0694 3.77922 -77.8923 16.2961 -41.7179 53.9084 TIMING: 272720 CPU: 826.8, 0.00297132/step Wall: 826.8, 0.00297132/step, 0.187589 hours remaining, 206.652344 MB of memory in use. ENERGY: 272720 722.6045 2055.6569 2014.9511 125.8963 -206121.6201 17954.4068 116.5788 0.0000 34291.1626 -148840.3631 299.4733 -183131.5258 -148743.2970 300.0124 76.1864 105.1826 556914.6771 -7.5812 -7.1479 PRESSURE: 272760 -116.044 27.838 91.9705 53.3411 -160.008 3.96761 64.0354 -3.91372 242.195 GPRESSURE: 272760 -50.6597 -15.2545 96.2557 98.5015 -113.046 5.57001 67.7739 81.7655 226.692 PRESSAVG: 272760 -118.794 50.0912 201.416 86.4881 -8.45939 -72.8241 217.178 -82.5167 61.284 GPRESSAVG: 272760 -125.837 43.671 208.049 90.7914 -4.14962 -66.8765 220.346 -81.2385 66.0627 TIMING: 272760 CPU: 826.918, 0.0029616/step Wall: 826.918, 0.0029616/step, 0.186943 hours remaining, 206.652344 MB of memory in use. ENERGY: 272760 786.8656 2084.1302 1977.6322 112.4876 -206158.5710 17927.9141 110.5653 0.0000 34322.4950 -148836.4810 299.7469 -183158.9760 -148741.9782 299.6383 -11.2855 20.9954 557859.0780 -21.9897 -21.3078 PRESSURE: 272800 79.5144 56.2062 187.992 44.1871 90.4188 -13.3106 63.4882 -11.845 81.2371 GPRESSURE: 272800 126.358 21.2956 163.906 82.2423 107.525 18.432 58.7072 -4.74206 112.89 PRESSAVG: 272800 -116.219 -26.0581 20.68 -23.0257 -109.837 20.6999 -51.453 11.2286 134.842 GPRESSAVG: 272800 -119.705 -31.4784 24.6344 -26.4021 -112.772 25.8819 -56.0094 9.27655 140.58 TIMING: 272800 CPU: 827.036, 0.00293925/step Wall: 827.036, 0.00293926/step, 0.1855 hours remaining, 206.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 272800 733.8974 2057.7201 1992.1668 108.7184 -205913.7118 18015.1400 120.1946 0.0000 34109.5487 -148776.3259 297.8872 -182885.8745 -148680.1024 299.2404 83.7234 115.5911 558325.0441 -30.4048 -30.6323 PRESSURE: 272840 -537.336 -134.321 192.698 -175.925 -204.121 -122.767 59.3772 -127.974 -137.119 GPRESSURE: 272840 -445.96 -181.643 270.498 -116.656 -165.806 -181.464 10.7888 -140.184 -166.487 PRESSAVG: 272840 -16.8069 -85.3656 135.611 -106.636 -71.3696 -61.3579 -0.0642775 -64.5379 13.3806 GPRESSAVG: 272840 -13.1462 -80.3237 129.902 -100.732 -69.3053 -57.184 2.14183 -67.4453 8.10368 TIMING: 272840 CPU: 827.155, 0.00296588/step Wall: 827.155, 0.00296588/step, 0.187147 hours remaining, 206.652344 MB of memory in use. ENERGY: 272840 776.1101 2048.1129 1994.3428 122.6590 -205794.7909 17578.7992 107.3968 0.0000 34303.0128 -148864.3574 299.5767 -183167.3702 -148760.8813 299.3857 -292.8585 -259.4178 557958.3073 -24.9320 -24.7826 PRESSURE: 272880 -131.558 190.454 366.479 212.164 -224.08 -189.76 218.99 -192.966 -92.3898 GPRESSURE: 272880 -120.686 170.672 512.614 233.504 -146.004 -165.04 174.663 -146.44 -63.0103 PRESSAVG: 272880 -28.292 -5.80842 220.511 -21.1044 -35.7484 -60.2506 78.4257 -53.9983 71.5861 GPRESSAVG: 272880 -26.9724 -5.71134 221.674 -27.5823 -37.0184 -69.3348 82.77 -55.2444 72.5726 TIMING: 272880 CPU: 827.273, 0.00295382/step Wall: 827.273, 0.00295382/step, 0.186353 hours remaining, 206.652344 MB of memory in use. ENERGY: 272880 777.7209 2053.8587 1996.0575 107.1939 -206040.6276 17724.6682 109.0291 0.0000 34419.9765 -148852.1228 300.5982 -183272.0993 -148752.5027 300.1888 -149.3425 -109.9000 557346.4191 2.5152 2.8606 PRESSURE: 272920 116.894 -39.4222 43.5947 70.763 -74.2882 -80.9121 -110.607 -82.2314 -36.0547 GPRESSURE: 272920 175.5 14.3937 -36.0077 -16.6566 -68.3397 -5.80766 -51.2212 -86.6046 0.792055 PRESSAVG: 272920 5.84438 51.7523 184.538 114.616 -44.8068 -27.2531 27.9492 -29.8848 132.061 GPRESSAVG: 272920 8.11528 50.942 173.645 115.261 -43.2107 -35.3657 39.3442 -25.6062 128.335 TIMING: 272920 CPU: 827.391, 0.00296096/step Wall: 827.391, 0.00296096/step, 0.186771 hours remaining, 206.652344 MB of memory in use. ENERGY: 272920 770.7597 2011.0969 1978.8395 109.6139 -206176.2382 17925.8463 119.5410 0.0000 34432.2715 -148828.2694 300.7056 -183260.5409 -148723.7232 300.9726 2.1838 35.9841 557667.0681 31.0328 31.0798 PRESSURE: 272960 -39.6156 0.736089 237.611 96.0401 150.264 -163.595 155.596 -149.736 25.3611 GPRESSURE: 272960 8.22343 -4.7624 242.934 117.064 185.575 -222.059 102.573 -40.6101 44.1428 PRESSAVG: 272960 21.5585 -56.3293 155.002 63.4031 28.8524 -149.412 49.9347 -144.925 -95.4033 GPRESSAVG: 272960 19.5145 -50.7484 164.052 67.9359 24.1946 -144.076 38.6373 -143.682 -88.2393 TIMING: 272960 CPU: 827.509, 0.00294746/step Wall: 827.509, 0.00294746/step, 0.185887 hours remaining, 206.652344 MB of memory in use. ENERGY: 272960 772.1117 2039.6871 1992.1321 130.3009 -206171.1668 17883.2782 113.2809 0.0000 34471.0335 -148769.3424 301.0441 -183240.3758 -148671.8259 300.2127 45.3365 79.3137 557836.0759 -14.9975 -14.8434 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 273000 WRITING COORDINATES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 273000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 273000 59.0627 -165.305 -17.166 -125.171 13.4269 -18.1829 -18.205 58.591 -20.0672 GPRESSURE: 273000 65.5293 -26.9468 -81.0555 -265.276 78.0008 -6.44146 58.9205 48.2995 11.3254 PRESSAVG: 273000 82.1837 -99.3059 7.51751 -35.6133 30.2255 -56.955 -24.1563 -7.87608 -76.4535 GPRESSAVG: 273000 85.5332 -97.1285 -3.97298 -48.1867 29.4952 -54.5475 -18.4436 -13.0624 -80.0427 TIMING: 273000 CPU: 827.745, 0.00590111/step Wall: 827.745, 0.00590111/step, 0.372098 hours remaining, 206.652344 MB of memory in use. ENERGY: 273000 736.7961 2078.3211 1995.2074 124.5293 -206007.7286 17905.5151 121.1295 0.0000 34344.3455 -148701.8847 299.9377 -183046.2302 -148604.8568 300.6545 17.4741 51.6185 558026.4971 11.9852 11.6619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 273000 PRESSURE: 273040 -134.994 -170.61 226.52 -77.7314 -141.77 203.802 247.073 247.096 -363.966 GPRESSURE: 273040 -115.017 -245.636 233.265 -37.1274 -82.31 205.911 258.008 160.465 -344.497 PRESSAVG: 273040 103.376 -2.77407 -23.6043 54.3498 -75.7125 -97.138 8.8002 -44.6506 24.5884 GPRESSAVG: 273040 97.0728 -6.74278 -18.4761 63.5208 -67.7899 -96.249 8.70539 -38.4824 22.4276 TIMING: 273040 CPU: 827.872, 0.00316684/step Wall: 827.872, 0.00316684/step, 0.199652 hours remaining, 206.652344 MB of memory in use. ENERGY: 273040 763.3096 2087.8835 1990.1585 113.0738 -205866.9452 17667.4222 118.8526 0.0000 34495.5167 -148630.7283 301.2579 -183126.2450 -148538.8732 300.9450 -213.5764 -180.6082 558709.5369 17.4173 17.2368 PRESSURE: 273080 53.3186 -100.363 124.246 9.92466 -107.189 -61.2109 95.4333 9.77458 234.423 GPRESSURE: 273080 85.1853 -113.205 -42.021 -41.0637 -17.6542 -35.345 156.87 -7.75255 211.345 PRESSAVG: 273080 42.4521 -178.642 33.6222 -73.2278 7.21338 -72.8261 18.5785 7.22926 -2.56039 GPRESSAVG: 273080 41.2388 -187.983 39.4104 -77.8073 4.83128 -68.8584 9.60776 4.97977 -0.696222 TIMING: 273080 CPU: 827.99, 0.00294663/step Wall: 827.99, 0.00294663/step, 0.185736 hours remaining, 206.652344 MB of memory in use. ENERGY: 273080 701.8190 2053.6641 1987.7800 125.4031 -205935.8278 17841.9943 112.0813 0.0000 34337.8482 -148775.2378 299.8810 -183113.0860 -148670.5912 300.1673 60.1842 92.9588 558044.5813 15.7017 15.1246 PRESSURE: 273120 -4.68291 -35.1083 98.5899 63.9602 166.223 -10.4873 121.692 8.02619 205.837 GPRESSURE: 273120 88.1486 -133.065 80.8904 107.833 167.763 29.8546 147.373 24.6045 193.39 PRESSAVG: 273120 12.3397 -100.027 81.0507 14.5473 -57.0086 39.8934 83.5375 64.7183 126.556 GPRESSAVG: 273120 21.1776 -94.3068 83.5372 10.1117 -63.4378 31.381 85.3656 65.4653 123.179 TIMING: 273120 CPU: 828.107, 0.00294439/step Wall: 828.107, 0.00294439/step, 0.185562 hours remaining, 206.652344 MB of memory in use. ENERGY: 273120 709.0452 2078.1386 2010.3405 129.9039 -205973.6782 17915.3843 112.6295 0.0000 34226.9259 -148791.3104 298.9123 -183018.2362 -148695.0493 299.2534 122.4588 149.7672 557688.9030 27.2957 26.9731 PRESSURE: 273160 -154.814 -32.8814 181.123 47.0162 -232.805 113.813 228.719 182.785 -53.2561 GPRESSURE: 273160 -132.944 -7.9781 182.206 -13.7894 -178.416 68.601 319.122 141.392 -34.9208 PRESSAVG: 273160 -56.9663 -44.3259 24.8601 39.2917 -94.3074 3.71327 58.0052 54.6991 78.6107 GPRESSAVG: 273160 -61.6158 -44.0518 29.0544 42.951 -90.5357 11.4541 53.78 41.1709 81.498 TIMING: 273160 CPU: 828.226, 0.00295822/step Wall: 828.226, 0.00295822/step, 0.186401 hours remaining, 206.652344 MB of memory in use. ENERGY: 273160 760.3177 2071.1827 1986.8095 123.6874 -205970.8850 17765.7040 111.9086 0.0000 34382.5298 -148768.7454 300.2712 -183151.2753 -148673.8267 299.0394 -146.9581 -115.4272 557243.6203 -24.2210 -23.5511 PRESSURE: 273200 188.212 -25.285 115.888 2.95113 -96.865 90.4429 168.048 187.604 249.6 GPRESSURE: 273200 225.601 -26.5771 27.379 -30.4338 21.6293 141.207 240.174 118.002 188.664 PRESSAVG: 273200 -49.9606 13.2924 178.478 75.2725 -79.1221 -41.6444 232.878 42.6782 20.2289 GPRESSAVG: 273200 -48.4499 18.1206 178.585 80.7622 -78.2851 -47.1283 230.56 52.6129 17.9799 TIMING: 273200 CPU: 828.345, 0.00297335/step Wall: 828.345, 0.00297335/step, 0.187321 hours remaining, 206.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 273200 691.1166 2138.1363 1984.1465 124.4915 -206063.7526 17936.5166 119.7795 0.0000 34331.1844 -148738.3813 299.8228 -183069.5657 -148643.3299 300.7059 113.6490 145.2980 557033.1513 -36.2846 -36.2517 PRESSURE: 273240 -57.6126 5.63676 -6.98996 -6.75046 52.8739 -92.5014 -18.415 28.0567 16.0983 GPRESSURE: 273240 -12.9883 -81.9766 30.5627 88.0176 70.582 -67.565 -43.5486 25.7946 50.3804 PRESSAVG: 273240 -22.0251 -27.147 12.5741 -28.5353 25.1531 42.0839 25.1882 153.046 101.331 GPRESSAVG: 273240 -24.5994 -46.1823 9.75527 -22.2209 27.3698 38.817 25.305 158.084 102.819 TIMING: 273240 CPU: 828.463, 0.00296749/step Wall: 828.463, 0.00296749/step, 0.186919 hours remaining, 206.832031 MB of memory in use. ENERGY: 273240 774.1400 2014.8032 1995.9815 125.7160 -206103.9154 18018.7736 119.4084 0.0000 34386.0375 -148669.0551 300.3018 -183055.0927 -148568.5748 300.1789 3.7866 35.9914 556437.4230 34.8198 35.1966 PRESSURE: 273280 -8.91137 -144.505 111.525 -174.714 -24.7509 -143.632 150.738 -112.664 30.5439 GPRESSURE: 273280 1.56508 -73.0233 99.5139 -237.849 63.0081 -212.736 161.579 -160.342 38.0791 PRESSAVG: 273280 -19.3934 -20.871 116.695 -51.9706 -55.9912 -103.869 128.766 -26.1061 96.2128 GPRESSAVG: 273280 -20.97 -11.9319 102.495 -63.3389 -55.0267 -101.246 140.737 -33.7549 97.6705 TIMING: 273280 CPU: 828.581, 0.00294776/step Wall: 828.581, 0.00294776/step, 0.185644 hours remaining, 206.832031 MB of memory in use. ENERGY: 273280 742.8494 2071.5238 1979.1921 108.4409 -205891.0959 17702.3872 112.6741 0.0000 34485.9236 -148688.1048 301.1741 -183174.0284 -148589.0824 300.6036 -1.0395 34.2174 556615.5022 6.9427 7.2246 PRESSURE: 273320 -139.529 -145.347 189.635 -156.242 218.493 105.72 206.525 -2.5319 158.746 GPRESSURE: 273320 -37.911 -107.085 155.223 -196.175 270.095 34.9375 209.739 41.2905 120.428 PRESSAVG: 273320 -128.873 -93.5495 88.9636 -107.081 61.4532 -37.37 129.95 -70.4949 -7.02172 GPRESSAVG: 273320 -126.742 -84.4224 92.4999 -109.003 58.381 -40.5617 120.165 -67.9564 -6.06893 TIMING: 273320 CPU: 828.699, 0.00293516/step Wall: 828.699, 0.00293516/step, 0.184817 hours remaining, 206.832031 MB of memory in use. ENERGY: 273320 749.9871 2042.3142 1965.2979 109.1404 -206305.3871 17995.2280 115.7566 0.0000 34591.0993 -148736.5636 302.0927 -183327.6629 -148643.8500 300.4800 79.2367 117.5375 556806.2145 -24.8138 -24.8100 PRESSURE: 273360 196.872 -129.764 13.896 -130.064 42.4524 175.707 26.3284 54.4862 83.2583 GPRESSURE: 273360 244.545 -73.0213 25.4007 -209.959 105.269 93.3425 71.0713 126.103 74.0829 PRESSAVG: 273360 41.0155 -68.8904 1.44673 -71.0599 30.2902 58.9399 13.6768 -60.2022 -25.7408 GPRESSAVG: 273360 42.1247 -74.8001 1.60981 -71.0993 28.7622 58.4944 27.7646 -51.5987 -22.596 TIMING: 273360 CPU: 828.815, 0.00291762/step Wall: 828.815, 0.00291762/step, 0.183681 hours remaining, 206.832031 MB of memory in use. ENERGY: 273360 728.2185 2059.8709 1976.4665 115.1821 -206541.8010 18140.1074 121.2987 0.0000 34638.9654 -148761.6915 302.5107 -183400.6569 -148659.5352 300.7612 107.5277 141.2990 555989.7973 15.1883 16.0970 PRESSURE: 273400 315.431 -188.04 85.7978 -209.355 -15.5127 -77.872 59.5491 -116.083 95.625 GPRESSURE: 273400 389.142 -142.374 82.3047 -204.129 34.0052 -126.894 7.19688 -33.1253 84.9189 PRESSAVG: 273400 121.075 -53.1784 80.1633 -70.0468 -46.0459 -45.9217 79.3176 -131.073 -96.3934 GPRESSAVG: 273400 120.351 -52.331 80.6395 -74.018 -42.229 -45.3357 75.1 -143.677 -99.089 TIMING: 273400 CPU: 828.932, 0.00291184/step Wall: 828.932, 0.00291185/step, 0.183284 hours remaining, 206.832031 MB of memory in use. ENERGY: 273400 762.3295 2088.3354 1950.3477 120.1530 -206163.4122 17980.6695 108.6436 0.0000 34349.8922 -148803.0412 299.9862 -183152.9333 -148698.9048 300.5570 131.8476 169.3554 556178.0968 -7.1215 -6.9889 PRESSURE: 273440 9.97283 131.871 54.6215 90.9903 -197.329 -113.943 -8.59735 -105.132 -65.379 GPRESSURE: 273440 32.9813 178.963 39.4942 161.455 -168.069 -122.708 -52.953 -63.8523 -24.3747 PRESSAVG: 273440 143.274 -65.6046 -17.7625 -85.7527 -141.584 -31.6407 -71.8389 -41.1604 9.76767 GPRESSAVG: 273440 144.415 -63.0206 -17.7294 -78.6812 -144.002 -35.0542 -72.3804 -32.7991 10.0706 TIMING: 273440 CPU: 829.049, 0.00292063/step Wall: 829.049, 0.00292062/step, 0.183805 hours remaining, 206.832031 MB of memory in use. ENERGY: 273440 722.4132 2081.5972 1992.3327 99.0306 -205838.7116 17559.0474 108.1733 0.0000 34368.6648 -148907.4525 300.1501 -183276.1173 -148815.0519 299.7529 -84.2451 -53.1540 556796.1076 3.8190 3.4943 PRESSURE: 273480 -204.347 168.396 -76.8531 82.2313 -146.669 -35.3905 -125.1 -77.708 -187.391 GPRESSURE: 273480 -136.988 248.084 36.0881 50.2754 -98.9311 -11.7506 -266.171 -107.707 -205.216 PRESSAVG: 273480 68.0901 49.9686 18.3731 -31.4116 -15.0073 -149.085 -43.9073 -172.071 -62.5152 GPRESSAVG: 273480 70.387 43.5237 24.1882 -25.7372 -13.4236 -139.234 -41.9065 -182.464 -67.9055 TIMING: 273480 CPU: 829.168, 0.002975/step Wall: 829.168, 0.002975/step, 0.187193 hours remaining, 206.832031 MB of memory in use. ENERGY: 273480 750.3585 2110.5479 1984.9921 106.8341 -205834.3493 17638.3804 118.9420 0.0000 34254.0079 -148870.2865 299.1488 -183124.2944 -148772.6435 300.2174 -179.4691 -147.0450 557099.6012 -3.1441 -3.6473 PRESSURE: 273520 -30.3737 120.137 253.464 38.2014 -82.4376 -233.507 211.587 -166.741 -211.954 GPRESSURE: 273520 -1.08277 206.217 287.843 -7.84243 -108.249 -231.673 149.123 -109.362 -117.028 PRESSAVG: 273520 -76.452 112.565 8.13141 20.6156 43.0341 -77.3863 -23.8691 -70.7391 -30.0484 GPRESSAVG: 273520 -81.7469 113.85 2.3423 9.32368 46.511 -74.6751 -30.182 -68.0386 -27.3815 TIMING: 273520 CPU: 829.285, 0.00292497/step Wall: 829.285, 0.00292497/step, 0.184013 hours remaining, 206.832031 MB of memory in use. ENERGY: 273520 764.8860 2037.3892 1956.3865 108.0704 -205920.0226 17645.1051 119.6342 0.0000 34468.9765 -148819.5748 301.0261 -183288.5512 -148726.4249 300.0363 -108.2551 -75.4531 556380.5661 -21.1554 -20.8724 PRESSURE: 273560 -438.915 8.63116 191.73 -60.6806 105.834 -323.337 111.263 -84.3514 30.9744 GPRESSURE: 273560 -378.844 -35.9861 91.6608 -26.361 121.637 -330.138 37.5064 -101.803 42.3492 PRESSAVG: 273560 -30.5069 162.139 47.3742 88.2935 46.7064 -151.4 -11.0509 23.9564 70.7839 GPRESSAVG: 273560 -31.762 158.168 50.5009 103.947 44.83 -149.108 -10.2953 26.1035 73.8627 TIMING: 273560 CPU: 829.402, 0.0029271/step Wall: 829.402, 0.00292709/step, 0.184114 hours remaining, 206.832031 MB of memory in use. ENERGY: 273560 760.3132 2049.5168 1992.6557 108.5730 -206055.6455 17826.3437 123.7938 0.0000 34355.8307 -148838.6186 300.0380 -183194.4493 -148736.1142 300.6236 -100.7021 -71.6192 556465.7113 28.9945 28.9769 PRESSURE: 273600 -22.3817 -35.0908 -43.7122 -83.6329 82.8743 16.8096 -50.1352 161.162 -56.6232 GPRESSURE: 273600 -23.0385 -86.1448 18.821 -123.492 146.237 -28.1935 -105.484 183.033 -24.1175 PRESSAVG: 273600 -195.443 -62.5591 16.549 -112.409 121.139 -125.579 -33.5861 72.3521 -40.525 GPRESSAVG: 273600 -196.331 -55.9509 16.3466 -114.575 122.204 -122.339 -25.8851 71.0638 -40.4839 TIMING: 273600 CPU: 829.517, 0.00288079/step Wall: 829.517, 0.00288079/step, 0.181169 hours remaining, 206.832031 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: 273600 734.4050 2048.9093 1975.7599 123.3670 -206048.3628 17776.1522 117.0224 0.0000 34476.9808 -148795.7663 301.0960 -183272.7471 -148697.0815 300.7008 1.2898 33.0269 556257.1023 -38.2763 -38.2036 PRESSURE: 273640 131.635 84.4453 0.1705 2.0555 -259.118 101.359 77.2897 100.29 20.9933 GPRESSURE: 273640 100.643 103.431 2.39944 -35.3446 -177.955 106.861 -34.8188 140.111 64.3436 PRESSAVG: 273640 3.98664 73.6152 -91.55 4.76748 -2.9128 50.5964 -53.8441 107.373 -28.6086 GPRESSAVG: 273640 5.33384 68.3574 -81.7677 7.79462 -1.65772 43.3995 -59.8421 116.916 -30.582 TIMING: 273640 CPU: 829.634, 0.00291715/step Wall: 829.634, 0.00291716/step, 0.183424 hours remaining, 206.832031 MB of memory in use. ENERGY: 273640 709.3547 2093.7528 1983.8844 110.3333 -205784.6508 17680.0328 115.6260 0.0000 34256.1827 -148835.4840 299.1678 -183091.6668 -148738.5963 299.9519 -35.4969 -4.3229 557049.9484 -9.1783 -8.9686 PRESSURE: 273680 124.401 125.368 94.0883 21.4268 -108.677 -136.389 143.634 -99.7833 -100.014 GPRESSURE: 273680 156.526 87.5194 100.935 10.7343 -90.142 -51.5894 116.659 -168.501 -48.4473 PRESSAVG: 273680 42.9335 158.093 63.981 67.2123 -61.2235 86.8731 148.948 94.2434 82.7806 GPRESSAVG: 273680 43.0094 159.807 55.7688 60.6826 -65.6992 81.8438 153.446 93.6789 86.0746 TIMING: 273680 CPU: 829.751, 0.00293838/step Wall: 829.751, 0.00293838/step, 0.184726 hours remaining, 206.832031 MB of memory in use. ENERGY: 273680 685.9321 2119.7791 1938.7903 112.9979 -206023.3081 17791.8754 120.1138 0.0000 34459.9690 -148793.8504 300.9475 -183253.8194 -148698.0284 299.8643 -28.0968 5.9790 557162.2699 21.4969 21.1283 PRESSURE: 273720 85.2214 -50.632 168.725 -103.944 20.7977 -199.674 147.622 -111.48 168.875 GPRESSURE: 273720 93.2105 -50.5344 85.4439 -32.4858 108.719 -133.724 179.274 -121.492 168.398 PRESSAVG: 273720 76.808 58.4817 44.2929 -30.4814 54.3208 -134.278 40.6234 -59.0838 -82.708 GPRESSAVG: 273720 77.9861 69.9122 36.4187 -35.7866 60.8661 -123.373 41.8583 -68.5612 -90.321 TIMING: 273720 CPU: 829.868, 0.00293137/step Wall: 829.868, 0.00293137/step, 0.184253 hours remaining, 206.832031 MB of memory in use. ENERGY: 273720 708.7188 2092.4922 1948.0065 127.5805 -205965.6657 17898.2582 113.9564 0.0000 34202.6201 -148874.0331 298.7000 -183076.6532 -148768.9296 299.6107 91.6315 123.4426 556820.6967 16.1403 16.1771 PRESSURE: 273760 128.868 7.06232 39.9733 -36.6442 -144.409 -67.7142 6.58232 -23.8742 59.0328 GPRESSURE: 273760 169.225 3.97728 91.7999 6.5309 -140.238 -38.4751 -61.7081 -82.8057 118.312 PRESSAVG: 273760 57.5174 -17.9694 57.3541 -67.2493 -13.945 -135.61 24.1608 -52.2034 157.837 GPRESSAVG: 273760 62.339 -26.5965 68.0074 -69.8977 -17.8498 -129.293 17.0875 -52.3881 155.938 TIMING: 273760 CPU: 829.987, 0.00295605/step Wall: 829.987, 0.00295605/step, 0.185771 hours remaining, 206.832031 MB of memory in use. ENERGY: 273760 734.1305 2097.0045 1988.3111 114.2742 -205941.2706 17802.8399 108.4871 0.0000 34234.5990 -148861.6243 298.9793 -183096.2233 -148768.6833 299.5357 14.4972 49.1000 556450.3162 67.1363 66.8091 PRESSURE: 273800 12.5312 -128.896 79.2796 -105.113 -302.917 -158.71 115.151 -80.4299 -188.048 GPRESSURE: 273800 86.5928 -137.638 127.684 -103.237 -221.666 -124.747 102.095 -128.598 -227.758 PRESSAVG: 273800 82.1106 -31.4002 -2.42564 -41.7798 -159.212 -103.814 -1.20425 -56.8479 -74.7381 GPRESSAVG: 273800 77.4831 -39.8522 0.955035 -33.6244 -158.492 -115.613 -1.87607 -57.5875 -69.1403 TIMING: 273800 CPU: 830.105, 0.00295809/step Wall: 830.105, 0.00295809/step, 0.185867 hours remaining, 206.832031 MB of memory in use. ENERGY: 273800 704.3888 2140.5925 2000.1768 124.0293 -205852.1884 17550.4056 117.1604 0.0000 34374.1820 -148841.2529 300.1983 -183215.4349 -148742.4108 299.4656 -159.4780 -120.9436 557754.5303 -50.6131 -50.0498 PRESSURE: 273840 63.2103 -89.975 124.285 22.3074 -2.54663 -60.1607 173.109 28.7621 0.564004 GPRESSURE: 273840 158.126 -136.85 101.457 18.8973 -15.2578 -35.9753 94.9326 -16.0168 19.7656 PRESSAVG: 273840 26.1286 -106.119 -28.0472 -35.5944 -104.081 -68.2393 36.3345 3.51609 48.8975 GPRESSAVG: 273840 27.4801 -98.3848 -36.7925 -41.2751 -105.164 -79.8848 34.0007 20.3882 49.9579 TIMING: 273840 CPU: 830.222, 0.00291591/step Wall: 830.222, 0.00291591/step, 0.183184 hours remaining, 206.832031 MB of memory in use. ENERGY: 273840 706.1652 2100.6514 1987.6776 116.2055 -206008.9335 17751.5530 115.1492 0.0000 34397.3098 -148834.2218 300.4003 -183231.5317 -148747.3094 300.1111 20.4092 54.2114 557104.7409 -9.6849 -9.2421 PRESSURE: 273880 28.5909 -145.954 -84.8158 9.18708 24.159 -171.726 -63.0829 -113.465 -3.98511 GPRESSURE: 273880 23.3588 -136.99 -104.483 -37.0206 96.3188 -167.67 -37.4033 -57.0413 33.4022 PRESSAVG: 273880 -30.9077 -122.009 -86.1366 24.9577 87.3036 -197.75 -58.9193 -115.021 -57.5305 GPRESSAVG: 273880 -31.7264 -123.891 -89.2976 23.8691 90.7365 -188.145 -52.6087 -125.97 -60.2709 TIMING: 273880 CPU: 830.339, 0.00293033/step Wall: 830.339, 0.00293034/step, 0.184058 hours remaining, 206.832031 MB of memory in use. ENERGY: 273880 718.1465 2073.5347 1955.7156 118.7067 -206055.6753 17933.3200 115.8276 0.0000 34314.3634 -148826.0608 299.6759 -183140.4242 -148728.5369 300.1782 16.2549 51.0266 557720.8511 -0.3782 -0.4203 PRESSURE: 273920 135.142 -197.424 65.6699 -149.068 84.2599 -26.3315 105.898 64.4295 -193.311 GPRESSURE: 273920 234.86 -193.048 8.57426 -174.03 115.212 -69.9611 88.9871 94.4036 -230.44 PRESSAVG: 273920 9.51736 -79.5695 -82.1115 24.02 27.7844 -17.036 -51.4845 40.5459 -20.7011 GPRESSAVG: 273920 13.8966 -72.3411 -78.1473 28.4629 20.185 -10.0107 -47.8528 38.3054 -18.6038 TIMING: 273920 CPU: 830.455, 0.00290495/step Wall: 830.455, 0.00290495/step, 0.182431 hours remaining, 206.832031 MB of memory in use. ENERGY: 273920 764.6778 2094.3560 1970.5543 122.0137 -205708.3145 17595.8440 110.9882 0.0000 34254.1382 -148795.7424 299.1499 -183049.8806 -148701.7707 300.1912 8.6968 39.8773 557383.7712 5.5335 5.1593 PRESSURE: 273960 -35.8184 48.5705 19.7812 -7.96546 49.7092 -12.5443 12.7138 169.452 72.5599 GPRESSURE: 273960 -2.00742 11.7704 112.839 -18.5918 98.1915 -47.6692 -12.9896 215.556 101.431 PRESSAVG: 273960 30.5416 -45.7496 -34.3405 -57.5163 -9.50202 -21.3188 -10.1382 119.979 -116.958 GPRESSAVG: 273960 27.5181 -46.4288 -32.8053 -55.8861 -5.47637 -22.3171 -16.7654 118.776 -118.123 TIMING: 273960 CPU: 830.574, 0.00296619/step Wall: 830.574, 0.00296619/step, 0.186244 hours remaining, 206.832031 MB of memory in use. ENERGY: 273960 740.2471 2066.7670 2001.6726 112.4798 -205848.4599 17732.2992 115.5746 0.0000 34341.6731 -148737.7465 299.9144 -183079.4196 -148639.8979 299.7591 28.8169 65.8717 557635.1618 -31.9727 -32.0271 PRESSURE: 274000 -14.4994 48.7081 -83.3628 -57.5552 -94.6078 4.23333 -120.739 155.519 -102.037 GPRESSURE: 274000 4.12356 123.871 -85.1644 -100.675 -57.1489 -85.2643 -174.811 207.846 -54.1491 PRESSAVG: 274000 77.3903 47.3128 1.46694 -39.8038 10.5464 0.941087 -23.4328 177.347 87.759 GPRESSAVG: 274000 69.6104 46.1439 -0.0614776 -45.5401 17.1274 -6.4211 -18.4343 179.67 89.9002 TIMING: 274000 CPU: 830.692, 0.0029538/step Wall: 830.692, 0.0029538/step, 0.185433 hours remaining, 206.832031 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: 274000 736.4928 2093.4180 1981.4442 120.6440 -205590.4744 17689.2609 116.9058 0.0000 34158.8373 -148693.4714 298.3176 -182852.3087 -148599.3383 300.3064 -70.3815 -35.7248 558334.7148 58.5652 58.8794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 274000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 274000 WRITING COORDINATES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 274000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 274040 49.8059 1.89054 -91.3963 -19.9884 -64.9711 187.295 -175.685 239.519 133.137 GPRESSURE: 274040 137.764 61.9626 -107.354 -101.929 -67.924 200.378 -173.332 259.458 149.369 PRESSAVG: 274040 52.1915 69.3349 48.058 -2.69364 -16.2363 33.7545 -28.4296 122.899 102.52 GPRESSAVG: 274040 63.9459 76.0483 45.2681 -3.4668 -26.2816 36.5622 -29.8373 122.764 102.016 TIMING: 274040 CPU: 831.107, 0.0103908/step Wall: 831.107, 0.0103908/step, 0.652193 hours remaining, 206.832031 MB of memory in use. ENERGY: 274040 749.0788 2053.0802 1985.1678 116.1829 -205921.1064 17904.2511 111.0359 0.0000 34315.9573 -148686.3525 299.6898 -183002.3098 -148592.0753 299.6536 39.3240 73.0699 557790.6733 46.1583 46.5602 PRESSURE: 274080 -121.984 105.903 -36.2223 161.135 -129.817 124.762 -60.9486 1.1891 -99.8125 GPRESSURE: 274080 -93.8906 61.5623 15.8619 183.836 -60.2921 190.364 -106.505 -8.09575 -105.343 PRESSAVG: 274080 12.1347 -15.7431 -8.84192 1.88214 -79.7793 218.465 -53.706 192.163 19.3375 GPRESSAVG: 274080 12.1896 -29.3295 -7.22186 14.7571 -80.8692 225.423 -53.4984 197.738 20.5376 TIMING: 274080 CPU: 831.224, 0.00292532/step Wall: 831.224, 0.00292533/step, 0.18358 hours remaining, 206.832031 MB of memory in use. ENERGY: 274080 751.9088 2084.6082 1999.2371 125.0410 -205743.7325 17643.2029 118.5250 0.0000 34379.1728 -148642.0367 300.2419 -183021.2095 -148542.2350 300.2045 -117.2044 -86.5085 558955.5357 -16.1024 -16.0473 PRESSURE: 274120 37.1565 -110.189 -42.4419 29.3664 69.2629 261.489 -62.3228 29.5036 -134.294 GPRESSURE: 274120 45.937 -15.1049 -73.566 12.1778 95.5582 231.251 -95.2771 -4.71917 -68.9978 PRESSAVG: 274120 -141.574 -16.4903 -76.8842 83.8226 80.8849 145.63 -95.1948 -55.6128 9.68551 GPRESSAVG: 274120 -142.157 -10.9792 -82.481 65.9782 84.507 143.967 -93.8227 -63.9307 5.94963 TIMING: 274120 CPU: 831.341, 0.00291494/step Wall: 831.341, 0.00291494/step, 0.182896 hours remaining, 206.832031 MB of memory in use. ENERGY: 274120 771.7021 2027.0966 2001.5799 115.9196 -205896.9807 17917.9357 123.4276 0.0000 34313.1793 -148626.1399 299.6655 -182939.3192 -148527.1183 300.3573 -9.2915 24.1658 558713.1509 -17.0012 -17.2335 PRESSURE: 274160 263.684 -6.59867 -1.11339 135.605 178.518 270.996 -31.5496 48.2706 17.1831 GPRESSURE: 274160 234.069 -13.094 3.6308 102.013 196.175 300.728 -50.315 9.47169 125.041 PRESSAVG: 274160 113.385 -81.4716 -6.79707 65.7168 -127.796 199.956 -40.5926 -36.2402 7.15588 GPRESSAVG: 274160 106.53 -90.2656 -4.7769 83.3886 -122.704 190.27 -43.3842 -37.9638 9.07595 TIMING: 274160 CPU: 831.458, 0.00291746/step Wall: 831.458, 0.00291746/step, 0.183022 hours remaining, 206.832031 MB of memory in use. ENERGY: 274160 726.6291 2086.8631 2009.6946 115.4753 -206140.4738 18053.1522 120.7955 0.0000 34346.6686 -148681.1954 299.9580 -183027.8640 -148588.0068 299.2343 153.1284 185.0949 557438.8571 -2.4186 -2.3660 PRESSURE: 274200 130.905 -171.842 -25.8024 -143.252 375.801 118.382 -86.0832 54.5526 -29.188 GPRESSURE: 274200 151.226 -276.693 90.5223 -169.482 394.399 147.759 -180.548 13.8436 43.7663 PRESSAVG: 274200 60.7773 -123.586 -7.4918 -33.9057 139.247 123.576 -55.4871 -11.1869 -166.696 GPRESSAVG: 274200 65.2782 -128.695 -3.19368 -41.0687 132.915 120.627 -54.7704 -9.47576 -163.859 TIMING: 274200 CPU: 831.576, 0.00295624/step Wall: 831.576, 0.00295625/step, 0.185422 hours remaining, 206.832031 MB of memory in use. ENERGY: 274200 765.6626 2062.3820 1992.8322 120.3667 -206124.3056 18108.1709 108.6232 0.0000 34307.9840 -148658.2841 299.6202 -182966.2681 -148562.5238 299.7661 159.1727 196.4637 557642.6494 11.1093 11.4451 PRESSURE: 274240 -95.5594 123.072 -21.2103 54.649 60.4397 96.2659 -48.6162 143.273 184.8 GPRESSURE: 274240 -55.7605 -12.2473 -12.1209 19.3834 99.0161 126.294 -32.1542 134.034 199.332 PRESSAVG: 274240 -15.2764 -78.4943 42.6251 -109.713 -39.8621 33.2931 6.40292 34.8804 65.1019 GPRESSAVG: 274240 -12.7038 -78.866 37.362 -112.834 -37.167 31.575 9.79529 42.0633 58.7224 TIMING: 274240 CPU: 831.695, 0.00297451/step Wall: 831.695, 0.00297451/step, 0.186535 hours remaining, 206.832031 MB of memory in use. ENERGY: 274240 751.2244 2082.7067 1977.8325 129.7073 -206003.2497 17947.3442 116.9973 0.0000 34317.0205 -148680.4167 299.6991 -182997.4372 -148587.0287 300.6859 49.8935 80.8626 557161.8808 3.3211 2.9505 PRESSURE: 274280 119.632 42.5554 -55.3045 -53.3231 -195.166 -132.244 -38.4935 -39.2495 -427.922 GPRESSURE: 274280 195.252 61.3909 12.8412 -79.9961 -213.118 -94.36 -99.2577 -36.4938 -374.771 PRESSAVG: 274280 154.958 98.1408 -52.79 19.9781 -78.8072 -103.03 -67.4902 -32.1157 -109.995 GPRESSAVG: 274280 154.73 107.256 -43.5447 22.2038 -76.5213 -96.8936 -77.9948 -31.3485 -111.268 TIMING: 274280 CPU: 831.813, 0.0029453/step Wall: 831.813, 0.0029453/step, 0.184671 hours remaining, 206.832031 MB of memory in use. ENERGY: 274280 715.0670 2078.5022 1977.8227 105.5986 -205762.4610 17610.3824 104.9649 0.0000 34553.9591 -148616.1642 301.7683 -183170.1233 -148516.3709 301.0655 -167.8187 -130.8791 558529.5845 -11.2811 -11.0197 PRESSURE: 274320 -230.161 181.579 -161.465 130.889 -311.768 61.8914 -76.7709 149.191 -463.506 GPRESSURE: 274320 -207.253 103.358 -70.0126 114.353 -241.386 -1.76724 -98.8408 139.1 -460.518 PRESSAVG: 274320 114.175 52.3557 -23.02 -34.7119 -76.749 31.3975 36.9194 135.822 -121.517 GPRESSAVG: 274320 113.68 50.283 -33.4048 -40.2001 -79.9984 40.3998 41.2136 125.666 -116.365 TIMING: 274320 CPU: 831.929, 0.00290254/step Wall: 831.929, 0.00290254/step, 0.181957 hours remaining, 206.832031 MB of memory in use. ENERGY: 274320 778.9088 2067.7734 1997.8891 117.9953 -205661.9540 17522.6733 114.6294 0.0000 34507.1973 -148554.8874 301.3599 -183062.0847 -148456.1698 301.0447 -335.1451 -303.0524 558635.1730 -28.0305 -27.5613 PRESSURE: 274360 97.0669 -15.752 -119.323 -28.9925 -46.0642 -136.867 -90.1795 -168.356 -9.9635 GPRESSURE: 274360 145.317 -14.2427 -151.227 -30.4879 26.1255 -155.567 -87.838 -138.587 -21.7423 PRESSAVG: 274360 125.501 -48.1898 -65.989 -81.1159 76.548 -16.8003 -4.10698 8.89379 -121.907 GPRESSAVG: 274360 127.719 -42.3046 -65.9819 -81.8903 83.6335 -18.3941 -1.33267 11.5297 -131.101 TIMING: 274360 CPU: 832.046, 0.00293189/step Wall: 832.046, 0.00293189/step, 0.183764 hours remaining, 206.832031 MB of memory in use. ENERGY: 274360 706.6419 2128.6993 1983.0762 106.3341 -205671.6144 17676.9613 118.8672 0.0000 34372.3242 -148578.7103 300.1821 -182951.0345 -148490.0122 300.8998 13.6797 49.9000 557457.4292 26.7141 26.7503 PRESSURE: 274400 13.2562 3.93589 17.2093 21.4538 -376.933 35.3038 80.6193 -82.3017 -300.254 GPRESSURE: 274400 24.5449 7.19525 -2.71219 51.485 -296.067 -45.4828 137.706 -50.8651 -279.734 PRESSAVG: 274400 145.028 159.633 -37.8272 159.713 -72.7287 -56.1316 16.2684 -133.736 -176.018 GPRESSAVG: 274400 139.375 152.016 -34.1222 167.104 -73.6441 -55.467 15.995 -139.359 -167.981 TIMING: 274400 CPU: 832.164, 0.00294723/step Wall: 832.164, 0.00294723/step, 0.184693 hours remaining, 206.832031 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: 274400 723.1980 2101.9351 1985.4059 108.0288 -205393.7331 17515.9415 112.2353 0.0000 34206.7320 -148640.2564 298.7359 -182846.9884 -148543.6355 299.7207 -221.3103 -183.7520 557952.1641 -34.5731 -34.0835 PRESSURE: 274440 63.5921 108.067 -40.5122 86.0402 5.40371 18.6523 -2.38729 -35.9432 -280.06 GPRESSURE: 274440 77.4264 188.925 -55.1461 45.3193 23.7095 11.8586 -19.4193 21.0535 -217.704 PRESSAVG: 274440 43.4602 130.978 -50.6345 146.814 1.73217 -13.2626 -8.06409 -110.176 -189.687 GPRESSAVG: 274440 44.3155 129.853 -46.1376 153.995 3.39253 -16.7548 -9.95088 -105.678 -194.124 TIMING: 274440 CPU: 832.281, 0.0029303/step Wall: 832.281, 0.0029303/step, 0.1836 hours remaining, 206.832031 MB of memory in use. ENERGY: 274440 727.3181 2081.1041 1984.6192 111.0139 -205643.6187 17715.3966 103.1489 0.0000 34286.1565 -148634.8615 299.4295 -182921.0180 -148543.2823 299.3262 -70.3548 -38.8560 557064.1840 -48.1649 -48.8052 PRESSURE: 274480 -57.8428 4.89048 -52.4788 -35.3667 213.957 -73.2692 -40.8788 -65.2042 91.5863 GPRESSURE: 274480 5.71518 -17.2702 -58.0087 -14.24 224.756 -78.4716 22.2916 4.85463 118.952 PRESSAVG: 274480 -11.6098 39.2178 -32.1135 2.11888 125.381 -123.275 9.2355 -150.931 38.075 GPRESSAVG: 274480 -7.34447 40.005 -38.8368 -10.3257 117.928 -131.357 12.6542 -149.661 41.088 TIMING: 274480 CPU: 832.398, 0.00291409/step Wall: 832.398, 0.00291409/step, 0.182552 hours remaining, 206.832031 MB of memory in use. ENERGY: 274480 726.3356 2118.7772 1980.1336 105.8805 -205872.4668 17857.4320 104.7071 0.0000 34377.7681 -148601.4328 300.2296 -182979.2009 -148510.1827 300.1131 82.5667 116.4742 556879.1707 50.6153 50.5573 PRESSURE: 274520 -63.0635 176.222 -48.3166 130.422 -262.703 -86.9885 -29.0864 24.538 -299.274 GPRESSURE: 274520 -1.85233 249.487 -80.4118 149.439 -259.884 -72.6205 -37.611 50.6715 -271.188 PRESSAVG: 274520 22.8344 160.825 -9.80751 106.915 14.0725 -43.8698 -13.7901 19.8351 -3.87023 GPRESSAVG: 274520 22.5493 167.002 6.59706 109.256 14.8761 -28.8634 -17.5637 12.3335 -4.44561 TIMING: 274520 CPU: 832.514, 0.00291525/step Wall: 832.514, 0.00291525/step, 0.182592 hours remaining, 206.832031 MB of memory in use. ENERGY: 274520 716.7352 2092.1231 1982.5139 119.7484 -205599.9265 17508.3325 121.9778 0.0000 34509.7637 -148548.7319 301.3823 -183058.4956 -148449.9555 299.7219 -208.3469 -177.6415 557872.3916 11.0122 10.9933 PRESSURE: 274560 -181.612 -90.0705 -140.959 -70.7274 -49.7686 79.8999 -25.2977 204.215 164.063 GPRESSURE: 274560 -179.374 -45.3321 -75.8802 -105.053 -5.09863 78.5557 -27.9544 228.659 207.866 PRESSAVG: 274560 -35.8191 60.2128 -116.423 52.0472 -33.2459 -52.6 -44.2841 69.8477 147.811 GPRESSAVG: 274560 -40.1523 64.3099 -125.975 53.0934 -32.3116 -66.1426 -44.6154 88.5653 151.258 TIMING: 274560 CPU: 832.632, 0.00293619/step Wall: 832.632, 0.00293619/step, 0.18387 hours remaining, 206.832031 MB of memory in use. ENERGY: 274560 725.5951 2098.4048 1992.9641 128.6081 -205841.7791 17679.8765 121.9352 0.0000 34555.8737 -148538.5215 301.7850 -183094.3953 -148444.7254 300.8644 -22.4392 7.7977 557430.1685 26.2487 26.2647 PRESSURE: 274600 126.047 -108.267 -81.0044 -85.8043 -121.342 -149.362 44.0047 -100.686 -72.9751 GPRESSURE: 274600 94.6704 -149.309 -30.1778 -13.962 -58.5641 -179.491 27.2129 -124.928 -19.325 PRESSAVG: 274600 -69.3845 -54.4691 -38.2866 -27.0956 -4.64682 -157.385 110.603 -51.8248 108.964 GPRESSAVG: 274600 -67.7348 -54.8618 -34.8432 -34.5055 -0.848748 -146.772 113.841 -63.8034 101.792 TIMING: 274600 CPU: 832.75, 0.00294282/step Wall: 832.75, 0.00294282/step, 0.184253 hours remaining, 206.832031 MB of memory in use. ENERGY: 274600 744.5282 2084.2534 1959.9190 115.2985 -205729.4900 17774.1667 117.4811 0.0000 34420.7316 -148513.1115 300.6048 -182933.8431 -148408.9957 301.2331 -22.7567 5.5937 557545.7742 11.6443 11.0697 PRESSURE: 274640 238.322 -106.063 -76.676 -19.2754 283.521 -28.3376 -86.6126 -179.219 178.866 GPRESSURE: 274640 304.697 -153.024 -63.2214 -11.2126 277.699 8.60291 -173.669 -144.639 221.089 PRESSAVG: 274640 102.786 -5.78478 -29.0446 48.2409 4.69559 25.4172 10.5074 -36.7203 -40.5181 GPRESSAVG: 274640 97.0188 -10.0517 -33.5398 52.4722 1.38216 20.1121 11.0165 -31.4911 -31.1772 TIMING: 274640 CPU: 832.867, 0.00292748/step Wall: 832.867, 0.00292748/step, 0.18326 hours remaining, 206.832031 MB of memory in use. ENERGY: 274640 714.8606 2007.4459 1978.4968 119.1068 -205983.6679 17989.7442 124.5353 0.0000 34422.5894 -148626.8890 300.6210 -183049.4784 -148533.3388 300.0812 233.5697 267.8282 556764.6959 22.3211 22.4079 PRESSURE: 274680 -88.4697 -61.7759 140.952 12.7957 -176.962 130.448 165.047 -99.0003 -45.2279 GPRESSURE: 274680 -55.0925 -38.4968 215.064 90.8106 -166.185 12.2011 111.441 -36.6207 9.45023 PRESSAVG: 274680 13.4917 -85.8911 88.1248 -4.58001 22.8217 7.97373 105.059 -206.448 26.7695 GPRESSAVG: 274680 15.0928 -85.5108 90.3279 3.27434 24.3814 2.16211 103.929 -205.24 24.063 TIMING: 274680 CPU: 832.984, 0.00292945/step Wall: 832.984, 0.00292945/step, 0.183351 hours remaining, 206.832031 MB of memory in use. ENERGY: 274680 747.2198 2041.1285 1975.3032 106.6364 -205865.1740 17795.6916 119.0467 0.0000 34391.4619 -148688.6859 300.3492 -183080.1478 -148590.2589 299.9463 -103.5531 -70.6091 557294.3749 21.0276 21.1791 PRESSURE: 274720 60.5184 44.6764 95.337 87.5748 -56.9632 -122.264 74.6702 -177.218 71.448 GPRESSURE: 274720 108.414 82.9106 80.9439 -3.37829 -16.1764 -168.049 149.358 -103.921 73.6939 PRESSAVG: 274720 -83.5816 -11.5692 144.441 54.1136 -30.1632 118.87 140.281 -23.2102 89.5223 GPRESSAVG: 274720 -79.5202 -3.74378 138.661 38.1517 -31.9759 112.798 142.664 -14.2856 87.6444 TIMING: 274720 CPU: 833.1, 0.00289225/step Wall: 833.1, 0.00289225/step, 0.180991 hours remaining, 206.832031 MB of memory in use. ENERGY: 274720 733.5671 2074.8441 1971.4387 111.4145 -205906.5363 17863.5781 115.3880 0.0000 34272.3305 -148763.9753 299.3088 -183036.3058 -148666.9093 300.0885 25.0011 55.3104 556967.6711 -8.0742 -7.9506 PRESSURE: 274760 -112.536 151.778 49.1987 116.923 -75.9379 65.8729 57.1523 121.401 -68.8329 GPRESSURE: 274760 -58.7411 162.57 5.16636 106.763 -53.8794 9.82793 88.1391 186.71 -51.7798 PRESSAVG: 274760 -111.062 83.9384 -14.851 94.0496 -90.9054 -69.742 -25.2074 -59.7803 110.4 GPRESSAVG: 274760 -101.445 64.5635 -13.4649 104.301 -93.2849 -61.0007 -20.1634 -73.0327 103.11 TIMING: 274760 CPU: 833.217, 0.00294134/step Wall: 833.217, 0.00294134/step, 0.18403 hours remaining, 206.832031 MB of memory in use. ENERGY: 274760 720.2456 2079.5059 1979.4527 123.3304 -206036.5242 17740.7848 115.6171 0.0000 34529.9107 -148747.6769 301.5583 -183277.5876 -148644.8841 299.5604 -85.7690 -54.8001 557081.4118 -30.5226 -30.5399 PRESSURE: 274800 -99.1573 148.117 73.2386 86.4953 -31.609 -125.295 -3.41255 -80.826 281.411 GPRESSURE: 274800 -53.3444 125.617 122.366 191.152 10.93 -167.179 44.0665 -133.949 298.309 PRESSAVG: 274800 -26.9321 136.162 100.604 78.1633 -82.651 13.5895 68.8608 78.0056 58.8415 GPRESSAVG: 274800 -39.9033 142.86 102.326 76.6228 -80.5113 14.4913 58.6554 73.4341 71.7065 TIMING: 274800 CPU: 833.334, 0.00291933/step Wall: 833.334, 0.00291933/step, 0.18262 hours remaining, 206.832031 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: 274800 725.7603 2064.7192 1971.8526 123.8650 -205889.9287 17827.8003 113.2012 0.0000 34326.4801 -148736.2500 299.7817 -183062.7301 -148640.6441 300.4342 50.2149 85.2983 557276.9928 -16.9139 -16.2360 PRESSURE: 274840 110.735 -116.901 21.5543 -145.316 104.895 300.72 -7.61698 323.573 54.4167 GPRESSURE: 274840 119.459 -106.312 57.1073 -101.871 152.641 348.305 4.80658 198.236 108.174 PRESSAVG: 274840 -129.512 26.4141 12.0858 -16.7023 -67.5189 50.3901 -56.9569 85.2454 246.786 GPRESSAVG: 274840 -132.061 27.0578 11.3264 -9.78685 -66.5296 55.9151 -50.3508 88.2956 247.799 TIMING: 274840 CPU: 833.45, 0.00288939/step Wall: 833.45, 0.00288939/step, 0.180716 hours remaining, 206.832031 MB of memory in use. ENERGY: 274840 749.8124 2023.8180 1985.8124 115.6009 -206021.9516 17916.8952 121.7806 0.0000 34404.7416 -148703.4905 300.4652 -183108.2321 -148605.0239 299.4244 90.0157 126.7583 556526.5060 16.5851 16.4030 PRESSURE: 274880 97.6078 -24.1234 -241.331 -72.3537 -170.413 9.24208 -207.266 4.48139 180.407 GPRESSURE: 274880 98.3939 -27.1181 -224.469 -75.643 -105.811 30.994 -234.665 -7.67541 216.341 PRESSAVG: 274880 -72.2066 69.828 -33.0338 26.3718 36.1306 67.5026 -18.8679 76.0363 128.707 GPRESSAVG: 274880 -66.3143 63.7035 -25.1413 27.7291 34.1773 73.1174 -19.1347 72.807 125.014 TIMING: 274880 CPU: 833.567, 0.00293796/step Wall: 833.567, 0.00293796/step, 0.18372 hours remaining, 206.832031 MB of memory in use. ENERGY: 274880 755.2268 2084.3455 1973.9389 111.6188 -206208.6048 17954.1657 124.6350 0.0000 34496.2066 -148708.4675 301.2640 -183204.6741 -148615.5028 300.2086 35.8674 69.6412 556832.7752 30.8771 30.9589 PRESSURE: 274920 -81.4721 39.2419 22.9373 5.85372 180.978 215.14 78.7903 157.183 -223.824 GPRESSURE: 274920 -53.5704 -36.1838 -4.09891 49.4374 260.907 186.72 73.7918 122.093 -231.64 PRESSAVG: 274920 -116.839 31.0384 -94.3792 -9.07055 30.5118 160.852 -48.8865 112.84 11.7386 GPRESSAVG: 274920 -117.967 43.1577 -102.419 -11.9084 33.1038 151.878 -44.9245 115.599 9.53947 TIMING: 274920 CPU: 833.684, 0.00292704/step Wall: 833.684, 0.00292705/step, 0.183005 hours remaining, 206.832031 MB of memory in use. ENERGY: 274920 724.9903 2054.1182 1981.5456 104.4283 -206006.5808 17927.5876 117.6787 0.0000 34340.9629 -148755.2693 299.9082 -183096.2322 -148653.6520 300.5235 -41.4394 -8.1010 557399.2666 -24.8627 -25.1080 PRESSURE: 274960 74.4817 -64.1558 -167.563 -113.055 99.0861 20.8819 -72.8563 -38.0616 -89.45 GPRESSURE: 274960 68.8744 27.5331 -126.616 -78.3264 149.024 52.8305 -151.536 7.82529 -24.2295 PRESSAVG: 274960 -1.70212 -12.3192 -118.94 -54.7047 140.951 32.139 -39.484 -26.9955 -73.0563 GPRESSAVG: 274960 -3.20093 -11.6816 -119.578 -55.5068 138.027 33.1549 -39.7885 -17.7241 -69.8209 TIMING: 274960 CPU: 833.801, 0.00293194/step Wall: 833.801, 0.00293194/step, 0.183279 hours remaining, 206.832031 MB of memory in use. ENERGY: 274960 718.4023 2077.6140 1961.2796 107.0882 -205964.1159 17901.6217 113.1430 0.0000 34292.6625 -148792.3047 299.4864 -183084.9672 -148699.6128 299.8747 28.0392 64.5563 557817.3159 22.0641 21.6684 PRESSURE: 275000 -118.977 95.6702 69.9322 41.7646 -58.5004 30.3904 84.8705 14.4604 285.382 GPRESSURE: 275000 -58.7793 33.2712 123.865 103.365 -69.1119 91.0866 90.0826 -35.7429 336.175 PRESSAVG: 275000 -105.043 -60.4313 -73.5936 -115.456 -30.6072 35.3964 -30.944 -5.83454 88.0908 GPRESSAVG: 275000 -101.668 -68.1461 -73.4274 -118.915 -25.8877 29.0401 -33.7275 -15.4363 80.4672 TIMING: 275000 CPU: 833.92, 0.00295017/step Wall: 833.92, 0.00295017/step, 0.184385 hours remaining, 206.832031 MB of memory in use. ENERGY: 275000 716.5053 2007.0464 2001.9114 111.4780 -206097.8949 18015.2284 114.1637 0.0000 34309.6377 -148821.9240 299.6346 -183131.5617 -148735.9303 300.7031 35.9683 69.4280 557975.0764 -15.8531 -15.6962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 275040 100.518 -209.831 132.989 -208.679 -20.0139 -416.76 85.931 -385.862 24.9546 GPRESSURE: 275040 111.807 -174.211 107.505 -282.36 -8.91166 -349.993 -4.19361 -398.613 97.9371 PRESSAVG: 275040 2.4772 -64.0931 92.6313 -100.249 -62.6446 -119.454 77.811 -123.043 -6.73797 GPRESSAVG: 275040 -3.42376 -58.407 95.0743 -103.869 -64.869 -109.337 72.2553 -121.363 1.53451 TIMING: 275040 CPU: 834.285, 0.00912505/step Wall: 834.285, 0.00912504/step, 0.570214 hours remaining, 206.832031 MB of memory in use. ENERGY: 275040 706.1760 2058.0395 1995.9440 120.7822 -206131.8196 17979.6923 113.8191 0.0000 34429.1806 -148728.1859 300.6786 -183157.3665 -148631.1845 299.2423 35.1529 66.9441 558010.6922 -22.3018 -22.2528 PRESSURE: 275080 70.8402 -50.0797 250.384 -66.0088 -57.6069 -109.808 160.948 -18.3017 17.3739 GPRESSURE: 275080 103.106 -17.5533 263.716 -79.9553 -51.297 -55.3106 163.686 -89.4887 82.2172 PRESSAVG: 275080 45.0683 -132.297 122.639 -130.819 -28.5644 -63.3152 45.6488 12.5018 30.0567 GPRESSAVG: 275080 48.5184 -122.874 129.547 -136.698 -26.3186 -65.5845 47.8529 10.8945 24.9252 TIMING: 275080 CPU: 834.4, 0.00288614/step Wall: 834.4, 0.00288614/step, 0.18032 hours remaining, 206.832031 MB of memory in use. ENERGY: 275080 715.6822 2071.0143 1982.4821 107.1469 -206319.1711 18023.2613 121.7254 0.0000 34437.0727 -148860.7862 300.7475 -183297.8589 -148762.8815 299.9573 10.2024 44.6754 558616.3534 15.5202 15.7083 PRESSURE: 275120 111.48 -116.591 82.3112 -121.459 494.54 -125.06 75.5694 -67.3294 -33.1879 GPRESSURE: 275120 186.306 -48.301 51.7938 -120.49 482.18 -204.425 97.8602 -38.6254 3.50618 PRESSAVG: 275120 -97.3115 -97.1006 70.3438 -104.561 76.1155 -151.939 9.03183 -90.3337 48.6963 GPRESSAVG: 275120 -96.0498 -101.818 65.618 -103.229 78.5843 -161.627 12.7506 -86.1156 45.2787 TIMING: 275120 CPU: 834.516, 0.00291241/step Wall: 834.516, 0.00291241/step, 0.181928 hours remaining, 206.832031 MB of memory in use. ENERGY: 275120 709.9380 2090.1695 1988.3130 127.2764 -206514.6825 18102.5771 110.1397 0.0000 34526.8805 -148859.3882 301.5318 -183386.2687 -148760.3186 299.9094 190.9441 223.9973 557822.8709 9.1668 9.2711 PRESSURE: 275160 201.438 -113.379 -91.2008 -140.894 49.0309 -123.442 46.5711 -10.2031 159.512 GPRESSURE: 275160 255.218 -99.1477 -3.89463 -132.215 99.4776 -98.8235 -23.1399 -32.5264 151.347 PRESSAVG: 275160 -55.4542 31.6012 -38.9736 15.0952 36.4597 -110.836 24.5007 -29.8984 -90.6903 GPRESSAVG: 275160 -53.4005 21.1161 -42.0455 30.9909 29.7549 -102.727 23.0182 -33.7621 -84.837 TIMING: 275160 CPU: 834.634, 0.00292643/step Wall: 834.634, 0.00292644/step, 0.182772 hours remaining, 206.832031 MB of memory in use. ENERGY: 275160 680.7904 2083.7031 1975.5655 117.4912 -206196.3433 17948.3304 117.0880 0.0000 34440.6365 -148832.7382 300.7786 -183273.3746 -148734.0753 299.8231 136.6602 168.6809 558498.5982 -36.5616 -36.1609 PRESSURE: 275200 321.368 -99.2815 -73.9181 -144.057 59.0061 -51.3172 48.6976 -12.2146 140.583 GPRESSURE: 275200 365.714 -178.801 -72.8593 -86.5799 114.419 -121.454 82.0857 12.6798 131.778 PRESSAVG: 275200 -8.91981 -115.71 -35.1915 -155.238 77.4808 -125.788 113.709 -40.234 -22.0121 GPRESSAVG: 275200 -12.0507 -119.954 -29.892 -156.803 78.5199 -125.836 113.147 -35.8309 -19.3131 TIMING: 275200 CPU: 834.751, 0.00294491/step Wall: 834.751, 0.00294491/step, 0.183893 hours remaining, 206.832031 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: 275200 684.6236 2053.1766 1958.0042 102.1171 -205972.3960 18031.1067 117.6051 0.0000 34256.1610 -148769.6017 299.1676 -183025.7627 -148673.3095 299.5474 173.6524 203.9703 558922.6557 15.5163 15.7187 PRESSURE: 275240 90.8586 -18.8308 128.558 12.6336 -106.172 91.0592 32.6676 89.523 158.374 GPRESSURE: 275240 90.7344 -19.3867 102.768 -3.33031 -56.0144 135.122 40.3321 73.634 194.32 PRESSAVG: 275240 108.002 -71.4794 27.336 -81.3941 -132.307 97.9692 44.4241 114.482 51.2107 GPRESSAVG: 275240 106.705 -72.5978 28.7756 -77.4072 -131.988 97.5504 37.7105 112.754 51.2673 TIMING: 275240 CPU: 834.868, 0.00290954/step Wall: 834.868, 0.00290954/step, 0.181652 hours remaining, 206.832031 MB of memory in use. ENERGY: 275240 701.4247 2031.1390 1962.4080 122.1861 -205970.6539 17814.8058 120.8637 0.0000 34372.4091 -148845.4176 300.1828 -183217.8267 -148748.0026 299.9536 47.6869 76.3468 559103.6678 8.9684 8.6614 PRESSURE: 275280 98.4672 -97.8698 66.2891 -76.4599 -20.0708 -65.8494 -72.109 -107.789 198.344 GPRESSURE: 275280 118.676 -79.9255 184.611 -111.046 72.87 -54.5756 -119.949 -156.973 168.964 PRESSAVG: 275280 46.4687 -133.408 48.9007 -97.3514 -154.149 5.49299 -92.8467 -3.76585 -33.4147 GPRESSAVG: 275280 50.8995 -128.718 49.3846 -98.3687 -153.705 -3.60435 -90.9549 -7.85426 -38.4686 TIMING: 275280 CPU: 834.985, 0.00292365/step Wall: 834.985, 0.00292365/step, 0.182501 hours remaining, 206.832031 MB of memory in use. ENERGY: 275280 714.3973 2053.8810 1985.3756 120.8398 -206175.8957 17976.9442 117.0405 0.0000 34403.6664 -148803.7509 300.4558 -183207.4173 -148706.8086 299.2963 92.2469 120.1698 559317.4864 -47.0318 -47.0915 PRESSURE: 275320 -51.5931 56.0957 103.061 25.3393 57.5184 243.711 11.0679 252.142 45.6299 GPRESSURE: 275320 -39.8864 80.0269 64.3173 18.6295 68.0128 165.958 30.0059 231.225 122.6 PRESSAVG: 275320 0.0772236 -122.982 110.199 -122.135 0.856131 26.8266 -0.108328 3.77793 97.8011 GPRESSAVG: 275320 -3.15928 -115.641 104.675 -132.567 2.81459 36.7235 3.01493 -2.01442 99.3224 TIMING: 275320 CPU: 835.103, 0.00297034/step Wall: 835.103, 0.00297034/step, 0.185382 hours remaining, 206.832031 MB of memory in use. ENERGY: 275320 677.6139 2086.6171 1978.1286 119.7104 -205842.4462 17693.2117 110.7360 0.0000 34366.6154 -148809.8132 300.1322 -183176.4285 -148723.6349 299.9212 17.1851 50.2421 559024.1130 32.9115 32.9926 PRESSURE: 275360 15.4189 -184.422 18.1932 -249.814 -9.59342 -20.9384 -24.3797 -102.998 148.595 GPRESSURE: 275360 71.4638 -186.561 59.5186 -236.508 7.15095 12.8607 -75.2099 -147.226 183.173 PRESSAVG: 275360 78.8619 -84.2438 -23.9285 -134.537 -104.026 59.9814 -86.5149 41.2406 -12.6299 GPRESSAVG: 275360 81.2405 -88.5383 -29.2671 -134.308 -107.87 49.2539 -77.8457 64.9765 -10.0512 TIMING: 275360 CPU: 835.222, 0.0029679/step Wall: 835.222, 0.0029679/step, 0.185197 hours remaining, 206.832031 MB of memory in use. ENERGY: 275360 734.8289 2046.5784 1995.4233 128.3280 -205884.8115 17888.2054 107.1590 0.0000 34191.4629 -148792.8256 298.6025 -182984.2886 -148700.3504 299.4621 51.4734 87.2626 559259.0471 -12.5980 -12.2270 PRESSURE: 275400 -28.5179 -111.759 -50.7464 -206.196 81.1771 40.7897 -94.0223 -113.961 251.736 GPRESSURE: 275400 -34.6034 -167.85 -49.6652 -216.867 196.133 -35.1953 -128.359 -70.2863 232.995 PRESSAVG: 275400 1.31629 47.7486 -5.46214 -39.4077 -39.5025 10.7324 -54.8637 -117.53 85.9983 GPRESSAVG: 275400 5.55963 42.7691 -3.96072 -35.8771 -40.0433 16.9735 -61.0631 -127.971 82.4125 TIMING: 275400 CPU: 835.34, 0.00293856/step Wall: 835.34, 0.00293856/step, 0.183333 hours remaining, 206.832031 MB of memory in use. ENERGY: 275400 741.6772 2089.2028 1987.4924 105.0092 -206099.7224 17992.7722 114.8312 0.0000 34336.6193 -148732.1181 299.8702 -183068.7375 -148639.7694 300.0618 101.4651 131.5082 558392.8955 15.9374 15.9763 PRESSURE: 275440 -142.717 136.239 -183.824 66.2739 -7.51689 61.9726 -140.62 -55.0948 -0.95253 GPRESSURE: 275440 -92.5919 197.288 -198.644 -1.25816 10.1573 114.193 -158.635 -93.5713 25.5346 PRESSAVG: 275440 -162.323 -19.3404 -96.0342 -108.378 100.801 34.3091 -104.27 -108.646 14.7511 GPRESSAVG: 275440 -165.367 -20.5388 -90.7919 -110.579 103.319 37.953 -106.011 -107.606 15.0735 TIMING: 275440 CPU: 835.458, 0.00295301/step Wall: 835.458, 0.00295301/step, 0.184202 hours remaining, 206.832031 MB of memory in use. ENERGY: 275440 737.0611 2080.4471 1974.1135 112.1189 -205714.1773 17752.7180 121.6711 0.0000 34241.8770 -148694.1706 299.0428 -182936.0476 -148597.9767 299.6698 -50.3955 -18.9667 559246.8431 -15.5902 -15.6582 PRESSURE: 275480 -201.598 8.58535 -135.097 -49.851 -14.3411 32.7092 -27.0722 8.74511 -49.7116 GPRESSURE: 275480 -152.975 91.3033 -110.831 -72.4944 10.1098 -61.7805 -35.8674 40.8487 -32.6485 PRESSAVG: 275480 -85.1664 9.2413 -27.3025 -57.9699 128.102 1.54069 64.6285 -69.0569 -75.2059 GPRESSAVG: 275480 -85.6527 12.2182 -32.1163 -53.9326 132.166 6.56444 70.0537 -79.0625 -77.598 TIMING: 275480 CPU: 835.574, 0.0029145/step Wall: 835.574, 0.0029145/step, 0.181768 hours remaining, 206.832031 MB of memory in use. ENERGY: 275480 733.8897 2043.9059 1969.5923 122.0245 -205620.0177 17546.7935 129.5876 0.0000 34372.7037 -148701.5204 300.1854 -183074.2242 -148602.3042 299.6421 -88.5503 -58.5044 558322.6295 -10.7567 -10.3616 PRESSURE: 275520 -289.9 34.4526 -17.3335 -13.3251 -98.6774 -131.82 5.84945 -100.415 -10.1732 GPRESSURE: 275520 -269.311 5.42112 40.4795 46.7448 -40.3159 -114.08 19.0673 -60.291 6.10952 PRESSAVG: 275520 -48.153 126.053 -105.144 72.2423 14.2988 -166.864 -33.0764 -147.962 121.145 GPRESSAVG: 275520 -50.9936 129.548 -103.443 64.992 15.3382 -181.239 -33.7969 -143.338 123.638 TIMING: 275520 CPU: 835.692, 0.00294081/step Wall: 835.692, 0.00294081/step, 0.183376 hours remaining, 206.832031 MB of memory in use. ENERGY: 275520 724.0236 2072.3213 1978.5787 124.1349 -205628.0723 17681.8683 123.1544 0.0000 34190.4194 -148733.5717 298.5934 -182923.9911 -148631.2678 300.0288 -132.9169 -101.1723 558571.8258 29.0968 29.3274 PRESSURE: 275560 -209.568 -113.312 211.728 -80.5347 -10.2657 -299.554 83.8057 -207.953 -214.12 GPRESSURE: 275560 -204.932 -115.941 248.59 -26.0997 55.5985 -344.31 79.5546 -184.209 -200.888 PRESSAVG: 275560 -105.559 -64.1741 132.216 -71.0342 69.3535 -107.6 87.0131 -46.6689 26.8074 GPRESSAVG: 275560 -97.2217 -73.8868 137.441 -66.6662 61.8614 -98.358 76.3153 -50.5949 25.9382 TIMING: 275560 CPU: 835.808, 0.00290883/step Wall: 835.808, 0.00290882/step, 0.181349 hours remaining, 206.832031 MB of memory in use. ENERGY: 275560 759.5531 2088.5555 1988.0004 127.5227 -205675.1132 17693.9997 121.8336 0.0000 34232.0442 -148663.6040 298.9570 -182895.6482 -148569.7978 299.0597 -144.6512 -116.7406 558495.9771 -3.1326 -3.1407 PRESSURE: 275600 -71.3673 6.28461 131.598 58.1835 4.13102 237.785 -16.7538 151.793 -102.337 GPRESSURE: 275600 -45.5629 5.53959 121.849 80.8851 -1.49241 137.056 -8.8585 176.663 -30.6601 PRESSAVG: 275600 -131.126 -47.8015 147.741 -1.49872 85.4518 58.6592 -24.6064 68.9608 -120.826 GPRESSAVG: 275600 -141.757 -28.954 140.584 -0.517432 88.6294 42.9975 -6.24656 81.184 -113.705 TIMING: 275600 CPU: 835.926, 0.00293961/step Wall: 835.926, 0.00293961/step, 0.183236 hours remaining, 206.832031 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: 275600 734.3569 2087.9707 1997.9248 127.2101 -205763.9114 17712.6863 122.7174 0.0000 34304.3633 -148676.6819 299.5885 -182981.0452 -148582.3372 300.9814 -56.5245 -25.9051 558257.9932 -55.5000 -55.6109 PRESSURE: 275640 -41.6024 -109.271 -28.4012 -37.107 9.82588 72.695 -84.4159 -72.1654 -141.371 GPRESSURE: 275640 -44.5333 -96.7163 -49.0096 -96.2864 114.476 55.2899 -129.614 -94.9161 -145.399 PRESSAVG: 275640 -14.283 -48.5778 77.5973 17.7124 175.315 127.389 -18.8851 4.51197 -47.9094 GPRESSAVG: 275640 -14.4232 -60.8493 76.7647 20.029 174.708 137.994 -36.6732 -6.58667 -46.8504 TIMING: 275640 CPU: 836.045, 0.00296555/step Wall: 836.045, 0.00296555/step, 0.184819 hours remaining, 206.832031 MB of memory in use. ENERGY: 275640 722.7003 2113.2070 1987.8730 113.5920 -206313.1063 17921.7632 121.4316 0.0000 34630.2961 -148702.2431 302.4350 -183332.5391 -148604.2602 300.5800 -57.7160 -25.1520 557683.3384 37.7075 37.8115 PRESSURE: 275680 126.992 -39.9089 -136.77 34.8465 18.2928 37.0605 -116.597 -151.697 -300.042 GPRESSURE: 275680 71.7315 -55.486 -135.242 80.688 12.5107 -1.36654 -105.171 -82.1453 -137.203 PRESSAVG: 275680 37.666 -75.668 5.80498 -5.27931 80.0693 50.831 -1.0942 -122.877 -227.006 GPRESSAVG: 275680 40.7714 -64.0747 -0.957388 -3.3266 73.5518 51.5031 3.96589 -112.794 -224.451 TIMING: 275680 CPU: 836.163, 0.00295222/step Wall: 836.163, 0.00295222/step, 0.183956 hours remaining, 206.832031 MB of memory in use. ENERGY: 275680 722.3118 2052.7728 1989.5471 118.6638 -205985.3054 17749.6687 114.8673 0.0000 34486.3999 -148751.0740 301.1783 -183237.4739 -148653.8528 300.2751 -51.5860 -17.6536 557668.6417 -36.4236 -36.7094 PRESSURE: 275720 -35.1477 28.0508 -283.884 75.2648 109.597 -118.393 -270.657 -148.802 -17.1988 GPRESSURE: 275720 -47.2097 -35.6394 -303.393 43.9064 129.19 -132.468 -258.8 -60.5784 56.2029 PRESSAVG: 275720 40.7418 -93.5061 -183.825 -32.473 36.2116 57.5957 -161.34 -57.2694 -59.3255 GPRESSAVG: 275720 40.898 -104.63 -180.17 -38.9199 43.0293 51.0968 -157.302 -57.8708 -66.3874 TIMING: 275720 CPU: 836.281, 0.00295143/step Wall: 836.281, 0.00295143/step, 0.183874 hours remaining, 206.832031 MB of memory in use. ENERGY: 275720 726.4383 2083.1749 1979.2585 110.9704 -205926.1990 17738.4662 117.2655 0.0000 34467.2554 -148703.3700 301.0111 -183170.6254 -148605.4723 301.2022 19.0835 46.0611 557394.5441 5.8760 5.8466 PRESSURE: 275760 -57.3586 138.041 -32.933 137.792 -25.9989 -42.0084 -8.82449 -47.9349 340.188 GPRESSURE: 275760 -57.148 146.24 -3.18072 127.721 11.3307 -46.7572 -31.4634 33.5986 388.997 PRESSAVG: 275760 -39.1359 53.0783 -196.001 82.3706 -146.736 -16.8039 -192.421 -36.0382 183.586 GPRESSAVG: 275760 -41.1149 52.6803 -188.324 82.114 -145.106 -15.1336 -193.207 -29.618 182.661 TIMING: 275760 CPU: 836.397, 0.00291831/step Wall: 836.397, 0.00291831/step, 0.181778 hours remaining, 206.832031 MB of memory in use. ENERGY: 275760 723.3956 2075.9959 1933.0059 107.5175 -205958.9772 17831.4158 116.7643 0.0000 34436.7001 -148734.1822 300.7443 -183170.8822 -148638.2563 300.7132 85.6103 114.3933 557343.2878 -0.7619 -1.1867 PRESSURE: 275800 -56.7713 44.4534 4.87038 18.5729 -116.067 -0.103925 -28.8636 33.8047 254.14 GPRESSURE: 275800 -56.8612 12.8502 -1.55241 106.311 -57.5377 100.091 15.3595 17.6635 290.222 PRESSAVG: 275800 -57.0814 86.5382 -96.9933 71.3388 -75.5779 -26.3854 -95.0884 1.64296 137.873 GPRESSAVG: 275800 -57.8118 89.0305 -104.808 72.86 -76.2015 -29.0237 -92.6654 0.82045 138.52 TIMING: 275800 CPU: 836.515, 0.00294847/step Wall: 836.515, 0.00294847/step, 0.183624 hours remaining, 206.832031 MB of memory in use. ENERGY: 275800 715.5261 2071.4924 1959.7923 110.1061 -206045.0159 17931.4301 122.5183 0.0000 34429.4752 -148704.6754 300.6812 -183134.1506 -148604.7627 299.9744 27.1008 58.6076 556950.1810 1.7380 1.5022 PRESSURE: 275840 -39.7344 91.2835 149.061 69.0103 -422.985 57.5492 -10.8813 115.225 -191.503 GPRESSURE: 275840 -39.4336 60.2206 111.407 31.7641 -318.502 28.6672 2.25985 129.458 -192.951 PRESSAVG: 275840 -100.178 -8.15497 21.8752 -39.6399 -124.371 91.6751 -68.8072 147.285 156.717 GPRESSAVG: 275840 -97.5031 -17.8699 27.8497 -37.5559 -125.183 101.911 -74.0786 131.18 153.486 TIMING: 275840 CPU: 836.632, 0.00290934/step Wall: 836.632, 0.00290934/step, 0.181155 hours remaining, 206.832031 MB of memory in use. ENERGY: 275840 746.9520 2037.4390 1966.7015 111.8570 -205785.2870 17674.5029 119.1580 0.0000 34477.1531 -148651.5235 301.0976 -183128.6766 -148547.6109 300.5739 -218.0741 -183.6290 558324.5509 -22.6107 -23.0668 PRESSURE: 275880 -376.594 -80.9228 375.021 -78.9904 -322.367 -123.201 122.131 -112.806 185.724 GPRESSURE: 275880 -322.307 -77.0479 345.936 -40.9746 -316.556 -181.267 113.281 -174.206 232.636 PRESSAVG: 275880 -55.576 39.1274 379.34 23.9583 -34.8703 18.2177 155.26 55.0837 243.449 GPRESSAVG: 275880 -55.383 53.4377 382.243 23.0169 -35.1864 8.96058 156.813 58.8901 244.253 TIMING: 275880 CPU: 836.748, 0.00291179/step Wall: 836.748, 0.00291179/step, 0.181275 hours remaining, 206.832031 MB of memory in use. ENERGY: 275880 726.8882 2060.7285 1965.0908 112.7663 -205681.4593 17536.3775 120.9388 0.0000 34555.8297 -148602.8394 301.7847 -183158.6691 -148510.4027 300.8107 -171.0791 -135.4088 558005.2977 51.0008 51.2278 PRESSURE: 275920 -123.194 -50.8597 -11.2651 -4.04132 -321.834 -158.964 -135.067 -112.741 -256.652 GPRESSURE: 275920 -89.8732 -76.6337 -2.46183 42.5614 -327.561 -255.097 -130.566 -9.61761 -206.187 PRESSAVG: 275920 55.3828 -142.057 149.024 -118.732 -103.782 -53.7869 -45.7574 -39.8079 93.3043 GPRESSAVG: 275920 47.7776 -147.774 150.868 -113.25 -98.2277 -49.6864 -53.1183 -34.4959 95.0544 TIMING: 275920 CPU: 836.865, 0.00292962/step Wall: 836.865, 0.00292962/step, 0.182353 hours remaining, 206.832031 MB of memory in use. ENERGY: 275920 739.7551 2003.6627 1964.9793 103.8574 -205565.6270 17557.0220 119.1866 0.0000 34526.3455 -148550.8184 301.5272 -183077.1639 -148452.9425 300.9671 -233.8935 -207.8738 558803.4756 14.9684 14.8681 PRESSURE: 275960 -27.3666 -94.2372 -80.5904 -67.7646 -134.221 19.4244 -28.6599 67.6428 -466.078 GPRESSURE: 275960 -9.57014 -16.2213 -19.8411 -40.177 -106.308 47.9168 -66.5719 91.7243 -418.138 PRESSAVG: 275960 92.2368 8.46355 42.3062 47.1955 -97.0211 -96.376 15.127 -49.5279 -71.6103 GPRESSAVG: 275960 96.9613 13.7856 39.3881 41.6684 -97.3946 -98.4842 22.6156 -57.0188 -75.2092 TIMING: 275960 CPU: 836.984, 0.00295165/step Wall: 836.984, 0.00295165/step, 0.183691 hours remaining, 206.832031 MB of memory in use. ENERGY: 275960 779.0008 2080.2979 1979.3176 114.9890 -205878.2013 17689.8469 119.2589 0.0000 34480.8182 -148634.6720 301.1296 -183115.4901 -148538.6688 301.5515 -209.2219 -178.0051 558138.3121 -25.4649 -25.2142 PRESSURE: 276000 -241.528 -35.783 -55.4028 -88.5554 10.6793 -239.434 90.8685 -227.635 14.7324 GPRESSURE: 276000 -210.65 -11.7762 -79.5686 -45.4826 69.3368 -249.584 98.7236 -136.096 12.5539 PRESSAVG: 276000 218.681 -0.648835 -105.595 -19.4377 -39.6627 -120.011 -10.3565 -78.007 -40.3986 GPRESSAVG: 276000 222.596 0.83125 -112.607 -24.2087 -40.8833 -120.738 -11.3823 -79.2274 -43.0823 TIMING: 276000 CPU: 837.102, 0.00296915/step Wall: 837.102, 0.00296915/step, 0.184747 hours remaining, 206.832031 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: 276000 738.6241 2051.4592 1978.2673 117.5131 -206252.8447 18087.5581 115.5069 0.0000 34564.7916 -148599.1245 301.8629 -183163.9161 -148494.5694 301.2738 -72.0386 -42.9198 558645.6369 46.2067 46.2103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 276000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 276000 WRITING COORDINATES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 276000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 276040 350.743 14.0223 -182.406 -45.5368 -25.9542 -134.024 23.3009 -134.287 -44.717 GPRESSURE: 276040 351.984 44.5831 -200.568 -30.3581 62.2505 -125.241 74.6709 -137.658 -49.3082 PRESSAVG: 276040 138.357 41.7248 -173 -9.79647 -41.6975 -140.931 30.7474 -139.785 -81.8724 GPRESSAVG: 276040 133.843 44.7901 -170.474 -12.6332 -43.2546 -138.79 42.7681 -129.356 -75.2635 TIMING: 276040 CPU: 837.465, 0.00906319/step Wall: 837.465, 0.00906319/step, 0.563831 hours remaining, 206.832031 MB of memory in use. ENERGY: 276040 704.2564 2112.6655 1965.6580 107.0547 -206297.0362 18100.5656 113.9998 0.0000 34693.4970 -148499.3392 302.9869 -183192.8362 -148402.8777 301.6822 93.3573 121.6420 557325.3960 4.9291 5.1082 PRESSURE: 276080 -165.548 18.968 41.1544 -69.5937 -16.4559 265.933 202.683 205.659 -83.4214 GPRESSURE: 276080 -126.769 46.8662 52.4122 -90.5255 -14.4038 298.969 157.646 118.915 -24.4173 PRESSAVG: 276080 -13.4126 98.5522 -122.662 29.3254 51.5231 26.366 59.6745 0.536496 -73.4368 GPRESSAVG: 276080 -8.18699 96.7101 -116.092 38.6172 50.4708 27.4764 43.8502 -3.78309 -76.3818 TIMING: 276080 CPU: 837.582, 0.00293092/step Wall: 837.582, 0.00293093/step, 0.182304 hours remaining, 206.832031 MB of memory in use. ENERGY: 276080 754.0226 2020.0672 1994.9265 103.1893 -205558.4735 17573.1548 116.4468 0.0000 34514.3165 -148482.3499 301.4221 -182996.6663 -148389.1196 301.4273 -88.4752 -55.1966 557662.7801 -11.7754 -11.3660 PRESSURE: 276120 106.833 50.4269 -195.255 -22.81 -59.5978 106.346 -107.797 168.708 -244.445 GPRESSURE: 276120 94.6593 57.2792 -122.257 2.79328 -7.68554 126.814 -135.368 216.686 -200.968 PRESSAVG: 276120 -2.89008 -26.8757 -121.043 -122.86 -65.6873 71.5495 -8.61142 54.795 -81.4015 GPRESSAVG: 276120 -15.2639 -35.1379 -119.006 -115.757 -59.833 73.9935 -4.16982 54.0211 -75.176 TIMING: 276120 CPU: 837.7, 0.00296136/step Wall: 837.7, 0.00296136/step, 0.184163 hours remaining, 206.832031 MB of memory in use. ENERGY: 276120 734.8418 2143.7785 1969.5598 122.8162 -205556.2806 17608.8324 108.9818 0.0000 34401.2983 -148466.1719 300.4351 -182867.4702 -148367.6772 301.7741 -65.7364 -37.9981 557280.9762 -49.9930 -50.0910 PRESSURE: 276160 -216.118 74.8742 -28.3194 34.6384 -65.5239 18.62 34.1463 86.7816 -18.3854 GPRESSURE: 276160 -152.813 102.008 -59.6556 2.53333 -96.0126 -3.15751 31.1818 87.7886 52.8829 PRESSAVG: 276160 -32.6246 34.9898 5.36473 -11.1865 -27.4359 35.1267 80.3793 110.001 14.209 GPRESSAVG: 276160 -26.6563 38.4705 12.0631 -11.765 -30.0333 43.4839 68.636 107.435 12.2649 TIMING: 276160 CPU: 837.819, 0.00295959/step Wall: 837.819, 0.00295959/step, 0.184021 hours remaining, 206.832031 MB of memory in use. ENERGY: 276160 715.2298 2117.4506 1970.9137 108.8629 -205709.5107 17628.3789 118.3503 0.0000 34516.5522 -148533.7723 301.4416 -183050.3245 -148446.2065 301.7191 -100.0091 -65.3141 558442.6754 -15.2838 -14.8083 PRESSURE: 276200 -123.147 -27.0882 -185.842 -15.231 -21.7965 -53.5839 -146.84 -119.613 -114.623 GPRESSURE: 276200 -96.2574 -58.0202 -165.465 -35.3206 -16.3677 94.082 -77.9943 -168.559 -45.5811 PRESSAVG: 276200 36.1799 5.0897 -123.36 -14.1929 -30.3235 44.7926 -70.0394 49.9644 20.1029 GPRESSAVG: 276200 40.745 -7.61418 -139.045 -20.385 -35.1813 39.5518 -59.8887 50.1969 20.4313 TIMING: 276200 CPU: 837.936, 0.00291793/step Wall: 837.936, 0.00291793/step, 0.181398 hours remaining, 206.832031 MB of memory in use. ENERGY: 276200 754.6222 2066.2909 1970.6559 112.7236 -205432.5350 17524.5313 112.2090 0.0000 34428.3108 -148463.1913 300.6710 -182891.5021 -148366.4880 301.1706 -86.5223 -52.7354 557474.5101 8.6531 8.6650 PRESSURE: 276240 -317.597 -83.3493 67.4718 -33.5831 101.325 335.92 62.9298 228.825 31.249 GPRESSURE: 276240 -244.927 -75.5356 21.371 28.5348 107.877 324.973 24.0271 135.159 45.2021 PRESSAVG: 276240 -66.9411 43.3779 -92.3942 79.4084 44.4705 215.962 -66.8788 115.459 24.5604 GPRESSAVG: 276240 -68.1653 62.1331 -92.2315 76.1368 49.465 218.599 -63.8752 111.161 21.113 TIMING: 276240 CPU: 838.052, 0.00290109/step Wall: 838.052, 0.00290109/step, 0.180319 hours remaining, 206.832031 MB of memory in use. ENERGY: 276240 727.6310 2111.3285 1961.0467 106.0469 -205444.8042 17649.2592 121.0092 0.0000 34331.2077 -148437.2751 299.8230 -182768.4827 -148331.0631 301.2872 -61.6745 -30.6160 557130.8853 0.6966 0.8043 PRESSURE: 276280 -6.49346 65.6319 -188.031 103.096 -293.594 -55.2202 -167.971 -134.157 -225.857 GPRESSURE: 276280 -9.6029 66.8254 -242.198 170.91 -241.253 -14.2852 -118.11 -114.806 -167.369 PRESSAVG: 276280 -80.2212 -24.7084 16.1963 17.4742 30.4161 192.1 23.2543 97.4494 -2.54087 GPRESSAVG: 276280 -85.9172 -26.5093 20.4149 14.3261 29.8814 185.612 19.439 110.812 2.10406 TIMING: 276280 CPU: 838.169, 0.00293786/step Wall: 838.169, 0.00293786/step, 0.182572 hours remaining, 206.832031 MB of memory in use. ENERGY: 276280 722.1075 2032.9032 1981.5644 102.8064 -205474.9883 17679.7588 111.4729 0.0000 34401.6234 -148442.7517 300.4379 -182844.3751 -148351.1559 300.8521 -175.3149 -139.4085 557495.7193 -17.4487 -17.9772 LDB: ============= START OF LOAD BALANCING ============== 841.58 LDB: ============== END OF LOAD BALANCING =============== 841.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 841.581 PRESSURE: 276320 -109.804 -46.5394 -159.309 -102.588 -323.332 -51.9673 -145.288 -139.391 -131.443 GPRESSURE: 276320 -65.5366 -23.8743 -177.226 -70.3461 -301.29 -48.4387 -87.3947 -142.013 -102.517 PRESSAVG: 276320 110.278 41.3916 -148.544 34.3787 -114.971 18.491 -136.349 -61.3977 124.878 GPRESSAVG: 276320 119.481 39.1875 -145.885 37.1942 -118.789 15.6948 -135.049 -72.758 118.582 TIMING: 276320 CPU: 838.289, 0.00300827/step Wall: 838.289, 0.00300826/step, 0.186914 hours remaining, 207.921875 MB of memory in use. ENERGY: 276320 722.1220 2116.0864 1960.2448 99.6545 -205503.0740 17611.9464 111.5165 0.0000 34366.1345 -148515.3689 300.1280 -182881.5033 -148420.7579 302.3016 -188.1933 -156.4482 558059.6008 40.0619 39.7580 PRESSURE: 276360 159.962 -41.009 -39.5058 -115.715 -122.785 65.1137 62.7796 -52.4982 -72.4413 GPRESSURE: 276360 230.51 -33.5947 -76.3452 -89.2289 -78.5309 -12.6471 33.005 17.3056 -79.3886 PRESSAVG: 276360 0.679199 -18.0521 -109.317 -95.9952 -110.408 12.0625 -59.7843 -97.8555 65.6548 GPRESSAVG: 276360 -3.12195 -24.564 -115.464 -93.4203 -108.544 6.70863 -70.4506 -89.9322 67.2231 TIMING: 276360 CPU: 838.408, 0.00296577/step Wall: 838.408, 0.00296577/step, 0.18424 hours remaining, 207.921875 MB of memory in use. ENERGY: 276360 741.1869 2063.0187 1972.2473 122.3172 -206090.3047 18073.1925 114.4147 0.0000 34484.1613 -148519.7661 301.1588 -183003.9274 -148426.4989 300.9489 -11.7547 24.1969 557264.5422 -14.6912 -14.8142 LDB: ============= START OF LOAD BALANCING ============== 841.878 LDB: Largest compute 4820 load 0.029126 is 24.7% of average load 0.117779 LDB: Average compute 0.001722 is 1.5% of average load 0.117779 LDB: TIME 841.88 LOAD: AVG 0.117779 MAX 0.160171 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.922 MB LDB: TIME 841.88 LOAD: AVG 0.117779 MAX 0.160171 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: TIME 841.88 LOAD: AVG 0.117779 MAX 0.160171 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 841.882 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 841.886 PRESSURE: 276400 30.5754 65.4957 -174.902 29.3593 -66.2561 -12.9961 -47.3627 -149.63 46.7017 GPRESSURE: 276400 74.551 -5.50727 -196.42 12.7657 -65.2271 -8.03137 -69.3174 -136.133 105.832 PRESSAVG: 276400 96.7666 72.1173 -68.7735 19.0423 -94.2848 -17.1062 41.7884 -136.876 57.4164 GPRESSAVG: 276400 97.5045 68.4259 -66.8094 17.5941 -99.3196 -17.9828 43.8784 -139.268 61.6364 TIMING: 276400 CPU: 838.536, 0.00319054/step Wall: 838.536, 0.00319054/step, 0.198168 hours remaining, 206.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 276400 702.6392 2052.4343 1986.1987 117.7809 -205905.8999 17769.7408 112.1731 0.0000 34629.2724 -148535.6605 302.4260 -183164.9329 -148441.7828 301.1170 3.6737 38.3854 557613.1820 19.9661 19.9404 PRESSURE: 276440 44.9505 -89.0956 -61.6211 -70.5105 -179.421 30.0809 41.8497 -77.2877 25.2415 GPRESSURE: 276440 116.754 -39.2292 27.1228 -153.933 -153.873 81.1333 72.25 -138.938 38.4724 PRESSAVG: 276440 53.6838 -15.3519 -129.119 -25.3422 -68.8921 -39.2748 -15.0661 -164.348 87.3083 GPRESSAVG: 276440 50.7018 0.413936 -120.786 -29.8411 -62.364 -35.6456 -10.6761 -166.503 83.7278 TIMING: 276440 CPU: 838.655, 0.00298375/step Wall: 838.655, 0.00298375/step, 0.185291 hours remaining, 206.847656 MB of memory in use. ENERGY: 276440 733.1700 2060.3017 1971.1400 117.5973 -205750.0200 17686.1955 109.3989 0.0000 34494.2820 -148577.9346 301.2471 -183072.2166 -148478.6803 301.2006 -36.4098 0.4512 558025.8153 24.0333 24.0219 PRESSURE: 276480 -381.711 -1.3846 3.9408 67.1575 -126.591 -2.79761 33.2553 -30.2236 17.9726 GPRESSURE: 276480 -373.544 -84.4235 7.28176 151.593 -65.9226 -5.71098 1.30842 46.3742 53.2267 PRESSAVG: 276480 -179.471 -17.4556 -106.322 40.3692 -39.9567 60.8199 -30.0815 4.22092 80.9993 GPRESSAVG: 276480 -180.538 -18.5865 -114.642 40.8827 -40.2864 60.5698 -32.9588 14.2928 82.5296 TIMING: 276480 CPU: 838.773, 0.00295567/step Wall: 838.773, 0.00295567/step, 0.183514 hours remaining, 206.847656 MB of memory in use. ENERGY: 276480 741.7581 2071.1929 1955.4056 101.1584 -205418.9912 17423.4997 110.7095 0.0000 34391.3354 -148623.9316 300.3481 -183015.2670 -148525.8244 300.3927 -163.4430 -128.7468 559435.4475 -46.1428 -46.0984 PRESSURE: 276520 -244.778 83.6922 -8.9873 143.365 -161.538 -45.8052 22.3048 -114.974 -241.743 GPRESSURE: 276520 -239.831 110.629 42.5003 140.636 -144.328 -24.7659 -14.4493 -148.956 -170.779 PRESSAVG: 276520 -49.2973 5.44366 -1.23268 69.3601 50.3061 35.0303 38.1853 -6.00945 44.469 GPRESSAVG: 276520 -51.3612 8.22268 1.49187 72.8131 47.8289 36.0562 44.7127 -10.6685 47.1734 TIMING: 276520 CPU: 838.891, 0.00293481/step Wall: 838.891, 0.00293481/step, 0.182187 hours remaining, 206.847656 MB of memory in use. ENERGY: 276520 723.8495 2066.7515 1955.4585 124.4090 -205359.4916 17312.7178 117.5692 0.0000 34385.3535 -148673.3826 300.2958 -183058.7361 -148574.9838 300.2252 -216.0197 -184.9791 559231.4093 15.1593 14.5470 PRESSURE: 276560 -216.981 98.8645 43.2376 182.318 -128.38 114.609 -37.2004 10.979 -109.5 GPRESSURE: 276560 -201.382 110.64 67.0212 216.365 -48.5364 164.899 -27.1011 -16.4231 -119.901 PRESSAVG: 276560 -46.418 -13.6904 -30.5601 52.3765 25.927 53.3162 -55.2281 -52.812 2.36868 GPRESSAVG: 276560 -40.7035 -30.0983 -37.9805 56.7178 26.9865 62.6105 -47.0589 -56.3523 -3.69174 TIMING: 276560 CPU: 839.007, 0.00290174/step Wall: 839.007, 0.00290174/step, 0.180101 hours remaining, 206.847656 MB of memory in use. ENERGY: 276560 721.7316 2063.4971 1989.9089 118.5916 -205473.1098 17480.0950 118.7601 0.0000 34345.3500 -148635.1755 299.9465 -182980.5255 -148549.5889 299.3251 -151.6205 -123.2732 558644.5523 -6.0408 -5.8029 PRESSURE: 276600 -14.3824 12.5626 214.743 78.287 156.239 127.751 82.4306 113.201 -327.24 GPRESSURE: 276600 -2.06725 16.8817 195.702 139.754 123.402 100.873 156.419 103.672 -204.894 PRESSAVG: 276600 41.8689 -3.7687 141.804 73.9089 76.2381 -1.30771 41.6349 -52.5828 -112.258 GPRESSAVG: 276600 42.2336 -3.99875 143.035 78.2043 75.4727 -10.1745 41.7208 -48.3901 -110.679 TIMING: 276600 CPU: 839.124, 0.00292988/step Wall: 839.124, 0.00292988/step, 0.181816 hours remaining, 206.847656 MB of memory in use. ENERGY: 276600 732.4406 2057.6030 1960.8765 108.3042 -205609.2779 17665.9516 121.5815 0.0000 34324.9176 -148637.6029 299.7680 -182962.5205 -148534.6930 300.1422 -61.7942 -27.8531 558094.1082 1.9496 2.3426 PRESSURE: 276640 56.2926 -98.707 147.783 -6.67951 -105.698 105.888 6.64978 166.004 -174.494 GPRESSURE: 276640 112.477 -109.236 212.458 29.8811 -95.9195 82.1082 -87.424 202.438 -146.913 PRESSAVG: 276640 -115.374 -70.0837 130.266 10.0508 122.195 72.0552 -14.5042 89.4397 -107.295 GPRESSAVG: 276640 -121.911 -59.3259 137.17 0.512438 126.581 75.0168 -19.0357 89.1518 -105.549 TIMING: 276640 CPU: 839.242, 0.00293979/step Wall: 839.242, 0.00293979/step, 0.182397 hours remaining, 206.847656 MB of memory in use. ENERGY: 276640 753.1739 2104.3980 1994.4422 110.7166 -205911.3808 17797.4485 114.8779 0.0000 34447.8534 -148588.4704 300.8417 -183036.3238 -148494.5000 300.2531 -74.6332 -43.4516 558274.8205 -33.4915 -33.6263 PRESSURE: 276680 59.4015 -101.034 24.0533 -42.4766 120.144 -74.5868 -71.3916 30.3961 -152.176 GPRESSURE: 276680 159.11 -61.7786 72.322 -32.0344 58.9393 -77.7657 -52.0842 37.121 -88.8089 PRESSAVG: 276680 58.949 -97.9957 68.17 -13.0191 111.864 7.78176 -58.3048 106.192 -82.1614 GPRESSAVG: 276680 65.9088 -95.281 66.8143 -7.81742 108.639 -1.27152 -56.2854 115.457 -85.0212 TIMING: 276680 CPU: 839.359, 0.0029292/step Wall: 839.359, 0.0029292/step, 0.181708 hours remaining, 206.847656 MB of memory in use. ENERGY: 276680 735.6986 2069.2524 1999.6949 126.3699 -205821.9993 17847.8689 109.8882 0.0000 34335.2039 -148598.0226 299.8579 -182933.2265 -148502.7264 300.8840 9.1230 43.0803 557991.0825 29.5504 29.8421 PRESSURE: 276720 23.009 8.9562 99.612 -52.7747 195.011 -133.759 133.599 -12.9091 100.368 GPRESSURE: 276720 -18.8637 55.4303 127.965 -129.778 263.412 -149.855 175.911 62.4164 174.359 PRESSAVG: 276720 -57.0054 -45.7047 82.1979 -39.5332 107.671 -80.8675 49.8612 35.3394 -49.6097 GPRESSAVG: 276720 -55.7628 -49.9347 77.2751 -41.4385 109.36 -75.0429 46.3583 29.8664 -52.1172 TIMING: 276720 CPU: 839.477, 0.00295645/step Wall: 839.477, 0.00295645/step, 0.183365 hours remaining, 206.847656 MB of memory in use. ENERGY: 276720 737.4481 2074.6364 2009.9628 133.0528 -205647.0237 17715.7621 107.2341 0.0000 34305.9179 -148563.0095 299.6021 -182868.9274 -148469.5862 300.2592 106.1293 139.6357 556655.7091 0.3519 0.4933 PRESSURE: 276760 424.351 129.616 -169.127 25.7598 56.7165 -196.377 -72.7041 -117.068 117.038 GPRESSURE: 276760 378.046 81.6616 -103.067 49.4594 136.97 -215.198 -55.0313 -73.6266 183.231 PRESSAVG: 276760 58.3524 36.7171 -4.81348 -59.2011 1.81129 -43.4047 81.2854 54.93 -8.06324 GPRESSAVG: 276760 52.4694 34.7145 -2.70994 -70.5287 3.94185 -39.7392 79.3075 50.758 -5.52462 TIMING: 276760 CPU: 839.595, 0.00296034/step Wall: 839.595, 0.00296034/step, 0.183574 hours remaining, 206.847656 MB of memory in use. ENERGY: 276760 708.8243 2023.0024 1997.9982 110.5422 -205952.1723 18063.7563 108.7538 0.0000 34409.9231 -148529.3721 300.5104 -182939.2952 -148436.3940 299.9819 199.3686 232.7493 557590.6364 17.3668 16.9622 PRESSURE: 276800 85.6654 176.335 -256.986 115.075 -92.9318 -37.7628 -85.5973 -38.5534 -78.2888 GPRESSURE: 276800 30.9681 117.597 -248.162 76.2532 -28.4962 -168.29 -89.5064 -35.2778 14.925 PRESSAVG: 276800 -24.1991 89.0525 -235.679 5.22965 62.038 -140.769 -109.901 -88.2026 4.94525 GPRESSAVG: 276800 -19.8971 75.4685 -226.263 17.5462 54.2503 -136.515 -114.049 -85.0792 7.12692 TIMING: 276800 CPU: 839.713, 0.00292899/step Wall: 839.713, 0.00292899/step, 0.181597 hours remaining, 206.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 276800 743.1829 2052.4203 1996.3937 108.4321 -205917.5558 17742.7165 111.2015 0.0000 34638.2701 -148524.9387 302.5046 -183163.2088 -148428.7051 300.7628 -28.5184 5.7990 557478.4027 14.2614 13.8267 PRESSURE: 276840 -38.7687 -124.79 -179.941 -154.915 -13.4719 -88.5223 3.42734 -161.171 81.1694 GPRESSURE: 276840 -23.0571 -48.6174 -136.432 -203.155 64.1957 -191.48 -35.8005 -99.5228 90.0273 PRESSAVG: 276840 59.4329 14.7765 -223.981 -25.5851 -109.558 -18.361 -36.3329 -63.5141 -46.504 GPRESSAVG: 276840 57.5922 29.3317 -232.591 -33.9343 -106.957 -19.2857 -33.321 -54.5045 -46.4308 TIMING: 276840 CPU: 839.829, 0.00292307/step Wall: 839.829, 0.00292307/step, 0.181198 hours remaining, 206.847656 MB of memory in use. ENERGY: 276840 760.5397 2021.4065 2018.4914 123.2174 -206111.0401 17943.8345 117.7917 0.0000 34575.2595 -148550.4995 301.9543 -183125.7589 -148456.9205 301.0495 9.6429 43.7220 557795.8418 -32.2098 -31.9318 PRESSURE: 276880 -243.157 -43.6784 70.8371 -45.5435 -283.352 285.904 145.742 93.9787 -147.998 GPRESSURE: 276880 -160.656 -50.0316 61.9074 -15.6141 -275.171 201.038 106.484 98.2857 -132.238 PRESSAVG: 276880 109.973 -67.0685 -28.7707 -81.8049 -55.3209 0.363622 114.941 -128.208 -22.7485 GPRESSAVG: 276880 111.658 -65.9826 -27.4395 -81.642 -53.38 -2.21268 110.279 -139.533 -27.1315 TIMING: 276880 CPU: 839.945, 0.0028971/step Wall: 839.945, 0.0028971/step, 0.179556 hours remaining, 206.847656 MB of memory in use. ENERGY: 276880 716.4578 2069.8628 1960.2845 108.6957 -205714.6903 17614.0998 119.7097 0.0000 34524.9115 -148600.6685 301.5146 -183125.5800 -148506.6889 301.9669 -224.8358 -189.3551 558767.4788 10.6346 10.3822 PRESSURE: 276920 -58.3577 -9.71679 240.295 -20.3201 -186.669 363.56 184.96 158.634 272.783 GPRESSURE: 276920 -35.8115 -26.2803 292.01 78.7389 -152.286 442.555 213.932 44.3114 311.15 PRESSAVG: 276920 -46.1325 -23.3474 33.4339 -27.6684 -68.1171 206.53 40.4863 0.663436 56.5337 GPRESSAVG: 276920 -46.9659 -26.0867 39.5143 -27.1213 -75.6584 208.262 38.76 0.505501 63.8989 TIMING: 276920 CPU: 840.061, 0.00288625/step Wall: 840.061, 0.00288625/step, 0.178851 hours remaining, 206.847656 MB of memory in use. ENERGY: 276920 759.1662 2094.1724 1984.7122 104.5013 -206160.4753 17935.4012 111.3865 0.0000 34483.0379 -148688.0975 301.1489 -183171.1354 -148591.0106 301.5658 9.2522 41.0175 557247.7805 -19.2386 -19.5751 PRESSURE: 276960 -5.71363 213.865 69.8066 194.481 -57.8644 95.3032 -79.7555 27.165 -211.676 GPRESSURE: 276960 38.708 209.465 29.4325 129.298 -86.4446 140.171 -31.0585 81.2199 -130.153 PRESSAVG: 276960 132.635 -3.8745 146.275 -15.1185 -19.9135 192.105 35.9479 49.1635 39.6002 GPRESSAVG: 276960 137.331 -6.30677 138.598 -16.5754 -19.0469 185.704 47.0286 54.3854 34.2279 TIMING: 276960 CPU: 840.177, 0.00289935/step Wall: 840.177, 0.00289935/step, 0.179631 hours remaining, 206.847656 MB of memory in use. ENERGY: 276960 712.1358 2089.7392 2015.8907 121.8335 -205724.8184 17749.1899 109.0469 0.0000 34287.4373 -148639.5451 299.4407 -182926.9824 -148541.1050 301.0726 -91.7513 -59.2964 558208.9911 50.7740 50.8372 PRESSURE: 277000 44.5286 -47.449 216.558 -35.2963 -137.893 40.8542 45.2251 73.4355 127.327 GPRESSURE: 277000 65.4666 1.73178 213.217 -57.175 -58.6728 -60.6236 89.1864 184.265 127.998 PRESSAVG: 277000 -13.4755 -19.8486 168.017 -30.4626 -72.0507 130.187 6.35504 124.132 159.169 GPRESSAVG: 277000 -19.6383 -15.3775 174.031 -33.3554 -68.9857 136.135 -8.13205 123.48 160.244 TIMING: 277000 CPU: 840.295, 0.00295718/step Wall: 840.295, 0.00295718/step, 0.183181 hours remaining, 206.847656 MB of memory in use. ENERGY: 277000 733.7684 2037.9809 1973.3900 110.4738 -206074.0127 17917.8167 115.4569 0.0000 34624.0829 -148561.0432 302.3807 -183185.1261 -148462.8147 301.0818 11.3208 44.9308 558051.0564 24.5478 23.8734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 277000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 277000 WRITING COORDINATES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 277000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 277040 -69.6928 -114.46 29.4782 -78.9491 1.14102 139.102 -94.5335 164.42 64.2473 GPRESSURE: 277040 -15.1154 -148.545 1.8711 -45.3167 56.769 125.314 -109.859 138.185 64.0905 PRESSAVG: 277040 -52.1519 -35.8938 187.852 -10.4257 5.4968 75.3123 29.6582 113.985 52.1728 GPRESSAVG: 277040 -47.5848 -41.2614 186.002 -3.30279 4.86336 63.9369 40.233 112.761 49.6254 TIMING: 277040 CPU: 840.662, 0.0091608/step Wall: 840.662, 0.0091608/step, 0.567359 hours remaining, 206.847656 MB of memory in use. ENERGY: 277040 738.1014 2095.0197 2002.3992 115.2601 -205942.5227 17871.3846 112.0028 0.0000 34361.6485 -148646.7064 300.0888 -183008.3548 -148551.7338 301.3601 -1.4348 35.2480 557575.3561 1.8392 2.3013 PRESSURE: 277080 -208.841 -54.082 -41.1104 -17.087 -322.695 -31.2773 -160.846 -23.7107 -83.2241 GPRESSURE: 277080 -217.91 -39.7322 13.6937 -36.9764 -320.583 -14.1428 -118.826 -27.4736 17.2227 PRESSAVG: 277080 -25.5539 -108.091 112.039 -69.0587 -59.7984 21.6645 -5.21668 33.0113 41.3099 GPRESSAVG: 277080 -29.1693 -104.962 114.471 -72.4292 -54.8868 26.4806 -12.0165 33.2367 41.188 TIMING: 277080 CPU: 840.78, 0.00295409/step Wall: 840.78, 0.0029541/step, 0.182924 hours remaining, 206.847656 MB of memory in use. ENERGY: 277080 729.2222 2086.4661 2005.8088 119.0991 -205681.3242 17425.6505 115.3852 0.0000 34529.9163 -148669.7760 301.5583 -183199.6923 -148573.1193 300.9708 -204.9199 -173.7568 558137.0101 -14.6808 -14.2893 PRESSURE: 277120 -36.0746 -64.4629 263.513 -58.339 45.3952 -132.942 114.092 -63.9143 -42.8517 GPRESSURE: 277120 -26.4309 -21.986 304.928 -63.8653 87.5617 -160.886 112.558 -141.297 10.0681 PRESSAVG: 277120 14.579 -89.6203 127.155 -73.027 -197.76 -116.225 -3.94772 -69.5756 121.214 GPRESSAVG: 277120 13.4263 -94.3953 127.703 -70.7907 -201.226 -110.671 -6.84957 -75.2962 125.407 TIMING: 277120 CPU: 840.897, 0.00292425/step Wall: 840.897, 0.00292425/step, 0.181044 hours remaining, 206.847656 MB of memory in use. ENERGY: 277120 705.9968 2082.4302 1982.5925 112.8421 -205849.2227 17908.2044 113.3825 0.0000 34400.5037 -148543.2705 300.4282 -182943.7742 -148445.4014 299.9092 -11.1770 23.7330 557650.3842 -20.6555 -20.7974 PRESSURE: 277160 -80.4577 53.3966 -39.0573 57.2147 -163.633 -7.07741 -148.218 50.5059 -48.7657 GPRESSURE: 277160 -102.421 90.0434 -30.0215 10.6919 -100.794 9.92236 -148.872 45.2367 4.36222 PRESSAVG: 277160 19.4324 87.4231 9.01312 99.1025 -7.42131 -33.6909 -117.049 36.2948 1.15216 GPRESSAVG: 277160 19.7282 96.0648 -1.50855 102.594 -10.9605 -31.199 -103.231 39.9904 4.29668 TIMING: 277160 CPU: 841.015, 0.00295472/step Wall: 841.015, 0.00295472/step, 0.182897 hours remaining, 206.847656 MB of memory in use. ENERGY: 277160 723.2042 2113.3090 1990.8375 107.9770 -205778.6756 17632.2715 114.5236 0.0000 34557.2358 -148539.3169 301.7969 -183096.5527 -148438.0985 301.5053 -97.6189 -66.2842 558314.5711 4.3878 4.3548 PRESSURE: 277200 -373.223 -191.283 -35.3099 -135.792 -92.2004 -233.964 -133.909 -250.186 -87.0633 GPRESSURE: 277200 -363.723 -141.143 -63.0322 -117.791 -15.6877 -173.044 -131.524 -248.563 -77.6435 PRESSAVG: 277200 -175.898 21.5216 -48.1652 50.0414 24.4759 -64.5837 -148.418 -50.5461 153.46 GPRESSAVG: 277200 -175.772 16.6213 -42.369 50.0755 27.8464 -65.3646 -155.896 -57.4726 151.012 TIMING: 277200 CPU: 841.133, 0.0029586/step Wall: 841.133, 0.0029586/step, 0.183104 hours remaining, 206.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 277200 761.9000 2069.2855 1977.4499 117.2126 -205916.1426 17658.7457 119.6456 0.0000 34608.2254 -148603.6779 302.2422 -183211.9033 -148504.1500 301.1334 -184.1624 -152.3513 558504.6755 0.6796 1.0286 PRESSURE: 277240 26.4696 68.4262 -177.409 157.6 -61.2153 15.4459 -202.049 -75.9281 -13.3507 GPRESSURE: 277240 72.8211 149.468 -200.576 95.9086 -26.8802 59.2265 -212.99 -56.5135 0.591548 PRESSAVG: 277240 -60.682 -15.4298 -136.743 57.7382 -34.0745 2.12972 -199.874 -58.1262 38.8141 GPRESSAVG: 277240 -56.0398 -13.8238 -130.014 51.9653 -33.6426 8.83905 -205.298 -53.8139 34.3123 TIMING: 277240 CPU: 841.25, 0.0029171/step Wall: 841.25, 0.0029171/step, 0.180504 hours remaining, 206.847656 MB of memory in use. ENERGY: 277240 684.6857 2050.0751 1999.2304 108.0907 -205457.1373 17585.3147 114.5279 0.0000 34369.1578 -148546.0550 300.1544 -182915.2128 -148453.4832 300.1431 -16.0321 15.5108 558570.7372 -18.6475 -18.4567 PRESSURE: 277280 -176.666 -111.996 -92.4975 -58.7753 -138.337 61.1969 -66.3375 65.1956 -62.7439 GPRESSURE: 277280 -124.003 -75.7354 41.5184 -130.198 -118.15 23.0378 -172.993 104.305 -39.2001 PRESSAVG: 277280 7.48358 -145.567 -71.2989 -73.8813 31.2119 -26.4753 -61.6612 -68.724 -35.9724 GPRESSAVG: 277280 5.42645 -148.831 -79.1114 -72.1173 34.1423 -38.6285 -56.6516 -69.4989 -36.5828 TIMING: 277280 CPU: 841.366, 0.0028994/step Wall: 841.366, 0.0028994/step, 0.179376 hours remaining, 206.847656 MB of memory in use. ENERGY: 277280 752.2590 2079.0638 1972.6553 125.2678 -205594.6870 17610.9528 110.5211 0.0000 34438.3408 -148505.6264 300.7586 -182943.9672 -148412.5440 300.8038 -125.9156 -93.7846 557935.3955 0.9077 0.9953 PRESSURE: 277320 -98.5685 16.0825 -4.5559 -34.915 -220.326 -13.1841 -41.4576 12.179 -208.707 GPRESSURE: 277320 -110.942 32.6466 -4.98133 -84.1406 -202.582 -37.7627 -87.5098 6.05698 -129.746 PRESSAVG: 277320 57.3365 -36.5935 30.6565 -28.0578 -83.8636 54.8979 32.1459 73.1955 -16.2545 GPRESSAVG: 277320 56.7137 -34.056 30.363 -21.74 -94.4401 63.1778 31.2576 74.3775 -4.86854 TIMING: 277320 CPU: 841.484, 0.002948/step Wall: 841.484, 0.00294799/step, 0.18235 hours remaining, 206.847656 MB of memory in use. ENERGY: 277320 739.1351 2086.3479 1969.7993 101.3052 -205444.4681 17504.8884 114.4147 0.0000 34427.3413 -148501.2362 300.6625 -182928.5775 -148406.2530 301.1078 -175.8672 -147.7565 558325.4122 -14.2605 -14.1983 PRESSURE: 277360 80.1057 -105.561 219.899 -164.92 178.117 -30.3762 160.633 38.4167 -112.785 GPRESSURE: 277360 153.335 -156.614 179.099 -187.421 194.913 33.4703 226.541 5.73249 -101.907 PRESSAVG: 277360 101.252 122.172 -41.8828 48.902 18.6697 -31.0129 -96.3276 7.89474 -73.9852 GPRESSAVG: 277360 97.4097 119.143 -42.5201 44.4782 27.95 -28.3304 -97.7592 7.89695 -78.0124 TIMING: 277360 CPU: 841.6, 0.00291756/step Wall: 841.6, 0.00291756/step, 0.180435 hours remaining, 206.847656 MB of memory in use. ENERGY: 277360 674.8026 2096.0494 1982.6683 98.1089 -205562.6024 17729.3854 113.3152 0.0000 34448.0217 -148420.2509 300.8431 -182868.2726 -148324.1644 300.8279 48.4791 82.1134 557493.5265 15.3121 15.7824 PRESSURE: 277400 -95.6775 36.5537 -308.447 31.5006 -311.738 -95.224 -340.728 -82.6762 -170.236 GPRESSURE: 277400 -147.919 24.1626 -320.196 0.666803 -263.217 -129.263 -325.883 -37.5578 -83.4234 PRESSAVG: 277400 18.3744 -14.6044 54.9758 -37.0966 40.8914 -29.82 12.5684 23.0837 -68.9954 GPRESSAVG: 277400 23.7522 -23.4625 68.3865 -37.3841 42.576 -26.3087 18.7027 20.3329 -76.0953 TIMING: 277400 CPU: 841.722, 0.0030284/step Wall: 841.722, 0.0030284/step, 0.187256 hours remaining, 206.847656 MB of memory in use. ENERGY: 277400 763.9860 2116.2053 1995.6527 115.7628 -205288.5305 17541.7996 111.3459 0.0000 34296.9338 -148346.8443 299.5237 -182643.7781 -148253.3144 300.2850 -192.5507 -164.8532 558510.9426 -3.2432 -3.2557 PRESSURE: 277440 -9.31617 -116.373 158.052 -99.045 142.309 83.1548 144.19 113.125 -103.691 GPRESSURE: 277440 77.3451 -136.769 122.101 -84.8313 90.7157 135.668 83.8159 39.2716 -39.5413 PRESSAVG: 277440 46.4277 -50.3489 -100.663 -51.0897 43.1492 26.5825 -126.163 43.5937 -11.9439 GPRESSAVG: 277440 45.865 -46.5092 -115.052 -39.9711 38.0738 31.3724 -138.044 47.0702 -6.85775 TIMING: 277440 CPU: 841.839, 0.00292847/step Wall: 841.839, 0.00292846/step, 0.181044 hours remaining, 206.847656 MB of memory in use. ENERGY: 277440 762.0193 2021.6740 1983.0048 123.0164 -205613.9781 17827.9005 118.3133 0.0000 34485.6290 -148292.4208 301.1716 -182778.0498 -148196.5496 300.9924 9.7672 42.8399 557984.0597 25.8777 25.6937 PRESSURE: 277480 -43.2664 162.55 9.77549 214.802 12.9689 176.333 4.54886 168.278 -91.2417 GPRESSURE: 277480 28.5944 172.912 -9.40775 124.701 28.4828 104.253 9.75423 194.013 -83.268 PRESSAVG: 277480 54.1738 -82.6108 -33.3522 -55.2912 -14.9887 -10.2205 -34.1341 5.91219 -101.861 GPRESSAVG: 277480 56.1289 -80.2633 -31.9954 -70.8396 -11.8985 -19.3048 -23.9163 5.27626 -106.56 TIMING: 277480 CPU: 841.959, 0.00299867/step Wall: 841.959, 0.00299867/step, 0.185351 hours remaining, 206.847656 MB of memory in use. ENERGY: 277480 733.7195 2028.6117 1985.9028 111.1376 -205647.6998 17795.2104 116.9817 0.0000 34509.2917 -148366.8443 301.3782 -182876.1360 -148278.5972 300.2980 -40.5131 -8.7303 558049.6767 -20.8919 -20.7765 PRESSURE: 277520 -72.6403 -58.4321 17.642 19.1802 111.943 40.7103 -112.679 68.0292 -175.52 GPRESSURE: 277520 -8.50648 -74.0598 -39.8179 -2.77154 70.3483 80.5636 -152.12 -47.5228 -107.911 PRESSAVG: 277520 4.23794 -82.3676 15.122 -21.2755 56.9381 91.7442 -58.2071 90.5053 -88.8704 GPRESSAVG: 277520 3.11609 -84.3458 16.195 -17.2212 57.1239 89.2451 -56.8857 89.1135 -86.5974 TIMING: 277520 CPU: 842.078, 0.00298427/step Wall: 842.078, 0.00298427/step, 0.184428 hours remaining, 206.847656 MB of memory in use. ENERGY: 277520 749.4819 2082.9648 1965.9825 110.2526 -205582.8342 17774.5546 107.5207 0.0000 34431.6424 -148360.4348 300.7001 -182792.0771 -148264.3123 301.2815 -45.4059 -15.3564 558517.8355 -9.2315 -8.7858 PRESSURE: 277560 -6.42404 -5.41416 29.9774 47.207 2.55885 -75.049 -107.324 -44.3821 56.518 GPRESSURE: 277560 18.3005 -31.8946 -6.55588 53.776 16.7787 -92.7905 -102.133 -83.134 111.376 PRESSAVG: 277560 -56.2138 -41.6904 70.7891 35.396 17.536 39.0553 -64.8297 67.5609 -6.29249 GPRESSAVG: 277560 -57.4625 -30.834 64.2489 32.5468 19.7767 46.7034 -64.1883 51.9014 -5.93882 TIMING: 277560 CPU: 842.199, 0.00302205/step Wall: 842.199, 0.00302205/step, 0.186729 hours remaining, 206.847656 MB of memory in use. ENERGY: 277560 706.5104 2133.4790 1958.5371 121.8094 -205625.9011 17837.8654 115.6041 0.0000 34333.3106 -148418.7850 299.8413 -182752.0956 -148330.3504 301.0817 17.5509 48.8183 558197.4880 -14.9901 -14.5416 PRESSURE: 277600 -123.723 8.0049 148.34 25.7415 235.938 161.317 1.21083 129.011 19.3529 GPRESSURE: 277600 -56.5193 56.9386 92.9884 12.4131 200.035 267.17 22.4389 125.776 84.4771 PRESSAVG: 277600 -46.3519 -108.979 9.65023 -70.3118 59.8867 148.142 -121.709 145.989 39.6175 GPRESSAVG: 277600 -45.1446 -118.06 12.2054 -63.1069 60.031 139.582 -125.519 167.172 37.5051 TIMING: 277600 CPU: 842.318, 0.00297922/step Wall: 842.318, 0.00297922/step, 0.18405 hours remaining, 206.847656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 277600 697.3976 2043.2020 1973.4613 123.7063 -206076.2957 17889.5640 119.5693 0.0000 34711.6120 -148517.7832 303.1451 -183229.3952 -148416.5550 302.2823 43.8561 75.9975 557932.4083 17.7174 17.4639 PRESSURE: 277640 -123.651 -32.595 111.65 -124.028 -54.0621 76.0055 22.4103 0.00344983 123.568 GPRESSURE: 277640 -120.267 -81.0039 94.7826 -100.784 17.9636 89.1471 5.13146 -85.7405 129.376 PRESSAVG: 277640 -168.016 53.6953 122.446 10.5277 121.325 19.1359 -14.3237 -30.1288 -3.3162 GPRESSAVG: 277640 -165.905 63.5679 125.282 -0.546974 117.049 13.798 -14.6076 -34.9056 -2.23914 TIMING: 277640 CPU: 842.438, 0.00298595/step Wall: 842.438, 0.00298595/step, 0.184432 hours remaining, 206.847656 MB of memory in use. ENERGY: 277640 751.0016 2061.9057 1955.8286 114.0705 -205788.4133 17780.1812 114.2514 0.0000 34505.9192 -148505.2552 301.3488 -183011.1743 -148410.1158 302.3557 -18.0486 9.0243 558448.6034 -16.6691 -17.0318 PRESSURE: 277680 -71.7777 -111.269 6.69874 -262.3 -21.1751 191.861 4.03218 131.824 -115.745 GPRESSURE: 277680 -46.6871 -114.601 21.3397 -206.142 -15.252 101.651 -14.4273 194.058 -52.0079 PRESSAVG: 277680 1.9001 14.827 79.2767 -109.556 -37.4786 83.3336 59.5302 11.8847 66.5217 GPRESSAVG: 277680 -4.34015 1.52053 81.8719 -99.3157 -29.5817 87.2454 57.8449 9.21946 65.3151 TIMING: 277680 CPU: 842.555, 0.00292848/step Wall: 842.555, 0.00292848/step, 0.18085 hours remaining, 206.847656 MB of memory in use. ENERGY: 277680 794.6308 2072.1828 2003.4534 102.4761 -205743.4942 17653.2335 121.7982 0.0000 34457.3568 -148538.3626 300.9247 -182995.7194 -148440.5370 301.7512 -69.5659 -37.9824 558612.2669 10.3144 10.4644 PRESSURE: 277720 -196.497 -100.043 -4.29316 -156.537 6.84252 29.52 69.3836 18.2084 -163.369 GPRESSURE: 277720 -125.506 -54.0945 6.22307 -165.76 -18.3416 32.0609 109.097 130.025 -117.72 PRESSAVG: 277720 -168.896 36.0518 59.7785 -74.7413 36.17 86.3629 100.211 52.5988 -79.6033 GPRESSAVG: 277720 -158.509 44.2452 64.6042 -70.4936 25.2621 88.9588 91.9754 60.515 -77.6383 TIMING: 277720 CPU: 842.672, 0.00293009/step Wall: 842.672, 0.00293009/step, 0.180917 hours remaining, 206.847656 MB of memory in use. ENERGY: 277720 747.6097 2133.1367 1985.7571 107.9956 -205980.3952 17626.7315 116.9162 0.0000 34693.3706 -148568.8777 302.9858 -183262.2483 -148474.2274 301.1164 -117.6744 -87.1892 557978.7805 -70.7763 -70.2951 PRESSURE: 277760 151.433 -216.859 -10.0426 -188.621 -20.6122 135.634 -52.0315 142.664 287.482 GPRESSURE: 277760 172.106 -206.222 50.2502 -188.425 6.956 105.332 -73.5309 252.508 336.969 PRESSAVG: 277760 11.8609 -48.9863 79.6604 -60.9229 48.3753 116.715 110.269 116.314 40.6642 GPRESSAVG: 277760 2.63465 -47.9358 78.1165 -67.7144 60.0241 107.992 123.521 112.698 37.3133 TIMING: 277760 CPU: 842.787, 0.00286933/step Wall: 842.787, 0.00286933/step, 0.177133 hours remaining, 206.847656 MB of memory in use. ENERGY: 277760 700.7628 2082.4163 1978.4264 111.3195 -206039.0441 17986.0900 113.8562 0.0000 34489.6391 -148576.5338 301.2066 -183066.1729 -148475.8745 301.0979 139.4344 172.0105 557808.0905 33.6334 33.3240 PRESSURE: 277800 228.695 -23.1018 138.556 69.8692 -15.3389 164.446 78.1472 152.414 -104.029 GPRESSURE: 277800 301.379 -44.7924 122.648 23.0581 -49.9798 144.51 12.8742 140.481 -46.3334 PRESSAVG: 277800 31.9641 -190.255 48.1222 -117.875 -12.2811 34.1548 -30.1445 34.2836 11.5719 GPRESSAVG: 277800 35.2785 -195.687 45.9815 -117.641 -16.5085 42.9597 -37.9186 34.1957 13.3752 TIMING: 277800 CPU: 842.903, 0.0029026/step Wall: 842.903, 0.00290261/step, 0.179155 hours remaining, 206.847656 MB of memory in use. ENERGY: 277800 728.0598 2015.7986 2022.6863 122.5096 -205978.2369 17970.6837 116.4405 0.0000 34369.1931 -148632.8653 300.1547 -183002.0585 -148533.4308 301.7125 36.4424 68.3554 558298.1088 10.4183 10.7150 PRESSURE: 277840 473.866 -258.754 -61.0682 -160.16 -63.4213 18.693 -130.294 20.8628 -135.703 GPRESSURE: 277840 494.255 -339.089 -171.038 -187.799 -75.5025 -29.3737 -20.0471 84.3394 -48.7061 PRESSAVG: 277840 189.817 -155.3 52.9296 -65.8483 -61.4787 141.552 -11.7265 129.017 -188.355 GPRESSAVG: 277840 189.061 -146.758 58.2602 -64.933 -62.9589 134.713 -6.61404 137.955 -185.605 TIMING: 277840 CPU: 843.02, 0.00293765/step Wall: 843.02, 0.00293764/step, 0.181285 hours remaining, 206.847656 MB of memory in use. ENERGY: 277840 728.4157 2080.1392 1967.8854 127.5920 -206189.2701 18096.3067 123.9888 0.0000 34394.1341 -148670.8082 300.3725 -183064.9423 -148575.2321 300.7894 91.5806 123.3486 558020.1907 -20.0055 -19.8343 PRESSURE: 277880 143.934 -86.0838 40.5794 -33.9572 242.854 50.2608 -60.2735 -10.797 -165.439 GPRESSURE: 277880 236.293 -101.609 95.9021 -11.904 253.783 128.931 -162.015 -41.3907 -170.629 PRESSAVG: 277880 127.384 -135.431 20.9661 -56.5246 44.3943 9.37502 -43.4452 -17.1456 -56.0129 GPRESSAVG: 277880 130.227 -137.418 14.7743 -60.66 43.0042 10.8864 -40.9812 -27.9224 -57.0729 TIMING: 277880 CPU: 843.138, 0.00293269/step Wall: 843.138, 0.00293269/step, 0.180947 hours remaining, 206.847656 MB of memory in use. ENERGY: 277880 742.8615 2096.0528 1976.9460 117.9230 -206012.2347 17890.0031 120.8382 0.0000 34308.9662 -148758.6438 299.6287 -183067.6100 -148658.6517 300.5813 73.7829 106.4822 557322.8155 38.5884 38.7193 PRESSURE: 277920 97.8421 -154.337 172.522 -106.542 89.1906 -156.495 -41.6513 -183.333 -172.217 GPRESSURE: 277920 101.86 -145.923 176.752 -118.982 188.139 -192.747 -48.1559 -106.893 -167.804 PRESSAVG: 277920 58.2961 -102.681 91.2132 -56.9355 130.667 -6.95854 -72.8425 -55.2535 -201.824 GPRESSAVG: 277920 58.852 -99.1528 93.102 -58.8974 128.988 -6.85424 -68.4486 -53.9917 -200.062 TIMING: 277920 CPU: 843.256, 0.00294858/step Wall: 843.256, 0.00294858/step, 0.181895 hours remaining, 206.847656 MB of memory in use. ENERGY: 277920 730.4066 2038.2896 1981.2671 122.2212 -205906.9837 17802.2790 121.7083 0.0000 34428.3304 -148682.4814 300.6712 -183110.8119 -148580.3364 300.3645 4.9384 40.7317 557462.6826 -4.2867 -4.0740 PRESSURE: 277960 38.9928 94.3395 246.073 124.826 254.688 -3.58178 3.97781 -6.1436 268.304 GPRESSURE: 277960 143.818 65.673 204.296 125.465 287.145 -2.37023 80.005 14.3604 236.495 PRESSAVG: 277960 -55.7234 104.118 241.033 144 107.97 35.3904 7.82647 23.7279 -144.73 GPRESSAVG: 277960 -56.3672 102.45 238.026 150.713 105.847 44.5005 5.9881 17.3027 -142.829 TIMING: 277960 CPU: 843.372, 0.00292359/step Wall: 843.372, 0.00292359/step, 0.18032 hours remaining, 206.847656 MB of memory in use. ENERGY: 277960 668.9785 2142.4267 1994.8757 107.5637 -206219.1821 17994.5072 119.9846 0.0000 34449.9412 -148740.9045 300.8599 -183190.8457 -148645.1099 299.6230 187.3281 222.4860 556286.9597 -30.8278 -31.1163 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 278000 WRITING COORDINATES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART COORDINATES PRESSURE: 278000 -80.272 42.1722 121.59 25.546 69.9724 -46.4339 4.08567 12.1389 -198.185 GPRESSURE: 278000 -58.5728 69.1764 220.543 26.2343 74.6393 -126.822 -17.3948 30.6365 -142.289 PRESSAVG: 278000 -56.1474 79.6629 204.328 85.522 47.2989 -73.1235 13.7263 -52.8095 -33.5098 GPRESSAVG: 278000 -64.3398 74.0387 207.614 88.8823 56.1088 -83.8271 2.03408 -46.107 -35.3733 TIMING: 278000 CPU: 843.527, 0.00385743/step Wall: 843.527, 0.00385743/step, 0.237875 hours remaining, 206.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 278000 733.9329 2086.7644 1971.4852 120.5174 -206041.0926 17746.6424 122.7062 0.0000 34590.6675 -148668.3767 302.0889 -183259.0441 -148573.1273 301.2704 -69.4950 -42.0740 556837.1840 -14.1194 -14.5347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 278000 WRITING VELOCITIES TO RESTART FILE AT STEP 278000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 278040 -68.4792 40.1218 -119.963 -77.7154 348.931 -50.2359 -109.195 51.7059 -76.7932 GPRESSURE: 278040 55.8501 71.8032 -102.71 -130.717 316.287 -36.055 -11.4481 51.3257 -64.9039 PRESSAVG: 278040 -4.78464 68.2324 90.4923 3.82265 158.54 -75.1508 53.4287 25.5239 -127.624 GPRESSAVG: 278040 4.01885 71.1432 86.6265 0.00951599 151.798 -65.2185 63.0034 24.676 -127.367 TIMING: 278040 CPU: 843.65, 0.0030717/step Wall: 843.65, 0.0030717/step, 0.189387 hours remaining, 206.886719 MB of memory in use. ENERGY: 278040 737.1941 2110.0125 1974.8989 109.9826 -206275.5079 17940.1808 115.8509 0.0000 34614.4455 -148672.9425 302.2966 -183287.3880 -148579.3148 301.6368 67.8861 102.4112 556100.5676 8.7104 9.4833 PRESSURE: 278080 151.689 58.7211 -59.8921 -46.8612 -277.338 -236.376 13.4991 -118.785 43.2211 GPRESSURE: 278080 200.976 105.485 -27.7056 -115.058 -202.956 -292.797 -52.3087 -140.584 20.0168 PRESSAVG: 278080 158.852 20.0817 -43.1051 -97.2268 -3.1196 -199.891 3.96176 -108.483 -101.207 GPRESSAVG: 278080 160.551 13.6041 -35.3488 -94.5508 2.806 -206.178 -2.67594 -115.881 -109.393 TIMING: 278080 CPU: 843.768, 0.00295442/step Wall: 843.768, 0.00295442/step, 0.182124 hours remaining, 206.949219 MB of memory in use. ENERGY: 278080 747.9926 2025.5851 1965.5135 117.0990 -206023.0897 17912.0152 114.9395 0.0000 34453.3434 -148686.6014 300.8896 -183139.9448 -148592.1918 300.5770 -27.4760 6.0121 556936.3410 18.1751 17.9879 PRESSURE: 278120 -55.7504 44.9324 -80.5215 22.3823 -13.2082 -153.032 -21.8936 -66.447 -412.725 GPRESSURE: 278120 38.1231 55.3286 24.1582 -86.4649 -27.0593 -139.521 -38.7332 1.52543 -391.811 PRESSAVG: 278120 -29.0274 97.7548 -88.5793 35.5833 24.8604 -295.534 -35.1426 -195.063 -53.5049 GPRESSAVG: 278120 -32.2484 101.412 -97.4467 16.1416 22.8871 -285.199 -24.1795 -190.635 -47.0967 TIMING: 278120 CPU: 843.884, 0.00289431/step Wall: 843.884, 0.00289431/step, 0.178386 hours remaining, 206.949219 MB of memory in use. ENERGY: 278120 778.6323 2091.2980 1968.0987 107.1230 -205847.3075 17722.1997 115.2554 0.0000 34370.2823 -148694.4183 300.1642 -183064.7005 -148595.6714 299.1659 -160.5610 -126.9157 557409.8549 -19.2240 -18.8193 PRESSURE: 278160 0.244762 -147.259 -98.3253 -97.2171 87.4225 -201.189 36.2781 -226.529 -172.461 GPRESSURE: 278160 86.6096 -66.5986 -108.716 -152.765 63.0819 -265.856 21.6845 -175.725 -140.7 PRESSAVG: 278160 276.556 -51.0588 -50.9206 -44.3944 48.1355 -163.584 55.0263 -108.445 -160.007 GPRESSAVG: 278160 279.031 -50.2926 -50.7274 -24.6154 43.1932 -171.04 51.9287 -104.267 -158.783 TIMING: 278160 CPU: 844, 0.00290742/step Wall: 844, 0.00290742/step, 0.179162 hours remaining, 206.949219 MB of memory in use. ENERGY: 278160 735.0480 2081.6528 1991.3609 107.1449 -206173.1384 17851.1976 115.6731 0.0000 34580.6506 -148710.4107 302.0014 -183291.0612 -148604.8165 300.3126 -28.2645 2.9971 557093.6045 54.8947 54.4804 PRESSURE: 278200 -138.603 14.8196 -12.3861 129.76 -196.092 56.0345 65.3243 -26.8419 -486.642 GPRESSURE: 278200 -136.258 -16.6015 -0.751288 116.617 -168.666 94.2409 109.641 -159.662 -420.43 PRESSAVG: 278200 141.978 -57.0039 -23.4421 27.4792 16.9635 1.50975 72.4278 -67.7398 -220.355 GPRESSAVG: 278200 133.789 -53.5397 -24.1707 20.8468 19.8887 7.33095 83.7898 -75.7591 -214.715 TIMING: 278200 CPU: 844.118, 0.00296503/step Wall: 844.118, 0.00296503/step, 0.182679 hours remaining, 206.949219 MB of memory in use. ENERGY: 278200 735.9318 2104.8977 1969.5361 113.1962 -205773.6697 17526.9708 121.4899 0.0000 34444.3443 -148757.3030 300.8110 -183201.6472 -148657.8768 301.3848 -273.7790 -241.7845 557480.0933 -20.4713 -20.3456 PRESSURE: 278240 226.701 73.1877 -207.088 198.574 72.2692 55.7148 -100.57 -14.3644 -271.505 GPRESSURE: 278240 232.802 106.114 -183.908 158.611 124.855 -35.9627 -88.9275 47.6414 -228.741 PRESSAVG: 278240 150.364 -43.5931 -87.7404 84.9047 62.2177 62.4149 12.5139 -18.4915 -251.168 GPRESSAVG: 278240 157.047 -56.8785 -86.1972 101.976 64.0724 54.8122 -1.92609 -6.60928 -259.583 TIMING: 278240 CPU: 844.235, 0.00292431/step Wall: 844.235, 0.0029243/step, 0.180137 hours remaining, 206.949219 MB of memory in use. ENERGY: 278240 736.3140 2143.0116 2019.8787 120.0149 -206059.3026 17885.3884 117.2022 0.0000 34295.1736 -148742.3194 299.5083 -183037.4930 -148649.5585 299.5558 9.1549 42.9721 556562.0957 -12.8622 -12.8210 PRESSURE: 278280 -130.962 -73.9087 -71.8516 19.9816 50.202 -183.325 10.2258 -248.53 -115.745 GPRESSURE: 278280 -99.5572 -110.837 -101.063 7.76933 53.2652 -136.407 29.8461 -266.384 -45.2242 PRESSAVG: 278280 79.67 -28.6176 -128.792 89.0049 45.8996 -80.6138 -25.1701 -137.546 -108.539 GPRESSAVG: 278280 76.0602 -20.9546 -137.587 76.1669 42.8988 -84.481 -17.3409 -143.46 -102.376 TIMING: 278280 CPU: 844.351, 0.00287747/step Wall: 844.351, 0.00287748/step, 0.17722 hours remaining, 206.949219 MB of memory in use. ENERGY: 278280 732.2179 2059.1849 1991.0051 117.6718 -205927.6098 17791.9786 131.9064 0.0000 34377.5103 -148726.1348 300.2273 -183103.6452 -148634.2752 300.2876 -65.5017 -30.5054 556419.7470 5.6770 5.5276 PRESSURE: 278320 -102.715 93.4894 72.2838 43.6025 -65.2685 73.067 27.5932 -64.1829 -4.54362 GPRESSURE: 278320 -18.8968 76.8636 124.655 55.1491 -36.3035 16.5197 50.1642 -61.1147 -17.4183 PRESSAVG: 278320 65.1791 102.406 49.4318 122.937 179.998 11.3452 66.9089 -93.9741 -30.8687 GPRESSAVG: 278320 63.131 105.254 62.2782 123.467 181.55 10.5111 57.2798 -89.8567 -31.2334 TIMING: 278320 CPU: 844.466, 0.00287803/step Wall: 844.466, 0.00287803/step, 0.177223 hours remaining, 206.949219 MB of memory in use. ENERGY: 278320 761.2029 2076.8942 1965.9717 115.5563 -205601.6453 17685.0012 129.1058 0.0000 34131.8694 -148736.0438 298.0821 -182867.9132 -148649.5264 300.4727 -57.5091 -24.2062 557008.2600 71.4363 71.1492 PRESSURE: 278360 -39.4054 189.547 153.29 125.093 -215.555 -135.568 52.7207 -128.977 56.4881 GPRESSURE: 278360 24.622 199.338 142.832 10.8244 -179.607 -29.3553 124.139 -83.7267 59.4475 PRESSAVG: 278360 -111.657 117.187 141.764 49.2507 -69.3804 -77.7885 81.8638 -160.92 33.8833 GPRESSAVG: 278360 -110.248 110.236 142.214 45.8423 -65.3359 -73.6941 84.2544 -166.353 29.1149 TIMING: 278360 CPU: 844.581, 0.00287158/step Wall: 844.581, 0.00287158/step, 0.176794 hours remaining, 206.949219 MB of memory in use. ENERGY: 278360 758.0019 2102.2451 1966.6337 122.3559 -205790.8528 17648.1167 120.7486 0.0000 34345.8563 -148726.8947 299.9509 -183072.7509 -148637.0069 299.1402 -66.1573 -31.8459 556412.3689 -49.0514 -48.8229 PRESSURE: 278400 80.0144 96.3379 78.5531 95.932 -56.0496 -132.596 0.798438 -53.2868 62.8663 GPRESSURE: 278400 111.239 63.303 33.7935 95.3595 -47.2202 -114.342 42.5486 4.47877 111.946 PRESSAVG: 278400 19.4258 45.159 179.495 13.6441 -20.9169 -50.6248 86.8879 -8.96775 48.1976 GPRESSAVG: 278400 20.5121 43.5661 182.965 19.5649 -23.2556 -52.5786 89.405 -12.8815 50.767 TIMING: 278400 CPU: 844.697, 0.00291849/step Wall: 844.697, 0.00291849/step, 0.179649 hours remaining, 206.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 278400 759.3085 2108.8492 1950.8931 115.1752 -205917.9519 17658.9725 112.2693 0.0000 34613.6206 -148598.8635 302.2894 -183212.4842 -148505.0777 301.4162 28.9437 58.6550 555848.3536 15.5688 16.0079 PRESSURE: 278440 106.299 -132.657 204.257 -105.053 -64.4929 -143.422 208.087 24.1856 -195.059 GPRESSURE: 278440 142.131 -145.786 189.061 -151.793 -28.1567 -167.11 163.314 136.609 -166.439 PRESSAVG: 278440 75.57 -26.1021 19.1533 1.70717 -74.5747 -106.77 -24.223 29.1516 13.3469 GPRESSAVG: 278440 72.9697 -26.6095 15.007 -2.6206 -80.638 -104.658 -19.366 31.762 22.1435 TIMING: 278440 CPU: 844.814, 0.00292074/step Wall: 844.814, 0.00292073/step, 0.179755 hours remaining, 206.949219 MB of memory in use. ENERGY: 278440 719.6874 2058.8587 1965.5681 124.5516 -205673.3457 17544.9805 114.7420 0.0000 34520.6697 -148624.2875 301.4776 -183144.9572 -148524.0632 300.7729 -51.0845 -17.4882 556506.5763 4.7807 4.8250 PRESSURE: 278480 -15.2974 46.7724 -46.3407 30.1223 21.949 -193.942 -33.6372 -49.9094 62.8759 GPRESSURE: 278480 66.5547 -2.23752 -3.7874 173.728 35.9426 -195.327 31.2784 -65.654 58.6233 PRESSAVG: 278480 57.7314 -7.65216 64.7364 -17.3937 39.5804 -204.036 76.368 -30.5814 -27.0979 GPRESSAVG: 278480 64.42 -2.75404 63.0544 -20.6199 42.8497 -203.067 75.9389 -35.8986 -35.2094 TIMING: 278480 CPU: 844.93, 0.00290637/step Wall: 844.93, 0.00290637/step, 0.178839 hours remaining, 206.949219 MB of memory in use. ENERGY: 278480 761.6407 2097.6169 1978.2825 113.7659 -205669.1457 17601.7795 121.4355 0.0000 34409.2833 -148585.3413 300.5048 -182994.6246 -148487.2770 300.3968 23.1758 53.7069 556003.9961 23.4046 24.0201 PRESSURE: 278520 -14.1768 83.2729 163.003 73.3851 -126.66 221.62 216.922 242.229 -186.583 GPRESSURE: 278520 54.0641 60.2248 133.65 163.317 -103.076 253.726 263.06 149.376 -178.195 PRESSAVG: 278520 97.6005 53.0539 47.1665 46.6418 -67.6788 -1.38744 75.1863 64.1495 -38.7288 GPRESSAVG: 278520 95.6643 61.7999 40.398 54.418 -68.2266 -8.25082 83.2272 74.6259 -35.8228 TIMING: 278520 CPU: 845.048, 0.00294063/step Wall: 845.048, 0.00294063/step, 0.180914 hours remaining, 206.949219 MB of memory in use. ENERGY: 278520 757.9949 2062.3092 1979.9026 115.3235 -205835.1890 17689.2992 109.2162 0.0000 34491.9289 -148629.2145 301.2266 -183121.1434 -148530.4856 301.0135 -109.1400 -75.7359 555965.9956 -2.9357 -2.7950 PRESSURE: 278560 125.548 142.89 -196.945 90.1494 64.6096 118.053 -129.949 93.0342 -162.189 GPRESSURE: 278560 169.758 93.8407 -225.455 117.088 77.8894 131.712 -90.9545 16.6745 -127.939 PRESSAVG: 278560 1.41637 60.4145 -73.0489 34.0486 100.003 6.27301 5.90246 2.09874 -100.506 GPRESSAVG: 278560 7.27227 52.2769 -68.2516 32.2984 100.572 7.92792 -3.73424 6.64398 -106.631 TIMING: 278560 CPU: 845.164, 0.0029092/step Wall: 845.164, 0.0029092/step, 0.178948 hours remaining, 206.949219 MB of memory in use. ENERGY: 278560 712.4934 2090.6886 1971.0458 119.2603 -205800.4724 17695.0447 109.5097 0.0000 34501.8674 -148600.5625 301.3134 -183102.4299 -148504.6410 302.0890 9.3229 39.9026 555835.0324 0.3044 0.4044 PRESSURE: 278600 -45.4415 -125.978 -52.7781 -108.392 -106.606 35.8307 -20.1786 -5.74182 -50.6284 GPRESSURE: 278600 37.5569 -79.223 -114.058 -162.968 -78.7432 47.6398 61.402 -57.7128 -67.4969 PRESSAVG: 278600 87.8651 -35.0323 -50.9869 -63.4109 -6.59206 48.5324 -8.54478 22.1536 -118.343 GPRESSAVG: 278600 86.2956 -33.1218 -36.891 -66.5165 -8.18939 50.4156 -12.1394 9.21595 -116.924 TIMING: 278600 CPU: 845.281, 0.00291329/step Wall: 845.281, 0.00291329/step, 0.179167 hours remaining, 206.949219 MB of memory in use. ENERGY: 278600 739.6435 2080.4560 1975.6192 113.5491 -205577.3219 17623.1115 113.9651 0.0000 34316.7499 -148614.2275 299.6967 -182930.9774 -148521.4671 300.1523 -67.5587 -36.2277 556761.3288 -12.3566 -12.9391 PRESSURE: 278640 -383.082 -258.398 -143.093 -216.436 -180.106 16.7707 -122.783 -72.055 -275.078 GPRESSURE: 278640 -369.24 -258.039 -156.04 -228.454 -89.5884 70.225 -55.9228 -106.186 -285.769 PRESSAVG: 278640 4.64488 -203.274 -9.07992 -172.839 89.3899 24.1598 19.9319 -56.2637 -126.62 GPRESSAVG: 278640 4.05831 -198.518 -15.9969 -176.102 93.9205 26.815 20.9633 -60.439 -132.644 TIMING: 278640 CPU: 845.397, 0.00290437/step Wall: 845.397, 0.00290437/step, 0.178586 hours remaining, 206.949219 MB of memory in use. ENERGY: 278640 757.1416 2079.3531 1988.4981 107.6992 -205463.7838 17356.4327 118.9935 0.0000 34358.0962 -148697.5693 300.0578 -183055.6655 -148602.3724 300.7253 -279.4220 -248.1992 557259.9586 -10.8618 -11.5551 PRESSURE: 278680 -273.983 24.0434 11.6867 28.9036 -290.47 68.3003 33.6414 -20.5312 54.2759 GPRESSURE: 278680 -232.16 66.531 -11.3516 27.1331 -226.905 126.481 48.0847 44.3137 58.5319 PRESSAVG: 278680 -11.3944 -115.543 -28.1485 -83.8913 -30.8945 91.0851 -16.355 16.0952 80.9702 GPRESSAVG: 278680 -15.2656 -122.113 -27.8246 -73.1723 -35.2974 84.6792 -18.3117 28.7652 89.1737 TIMING: 278680 CPU: 845.512, 0.00286819/step Wall: 845.512, 0.00286819/step, 0.17633 hours remaining, 206.949219 MB of memory in use. ENERGY: 278680 726.7634 2087.1210 1965.3176 119.7006 -205521.0001 17577.9894 114.2858 0.0000 34226.7057 -148703.1167 298.9103 -182929.8224 -148601.3056 300.0104 -170.0590 -133.5110 557667.5814 12.8938 12.8702 PRESSURE: 278720 8.43963 -145.518 -102.357 -159.05 -189.668 -33.9313 -52.1782 -128.487 -127.725 GPRESSURE: 278720 12.0015 -130.066 -57.5177 -178.333 -119.586 -49.3987 -27.7737 -55.0365 -95.3583 PRESSAVG: 278720 -23.1565 -14.6527 -81.8766 -15.1201 -142.465 93.1063 -40.6836 -11.042 76.0172 GPRESSAVG: 278720 -25.0638 -3.96416 -82.5496 -32.0232 -139.311 105.727 -37.9369 -21.9949 74.2416 TIMING: 278720 CPU: 845.628, 0.00289402/step Wall: 845.628, 0.00289401/step, 0.177885 hours remaining, 206.949219 MB of memory in use. ENERGY: 278720 744.2059 2118.6327 1961.5657 112.1282 -205828.5159 17660.2727 109.2719 0.0000 34259.0161 -148863.4228 299.1925 -183122.4389 -148761.2634 299.2271 -102.9844 -67.6477 558069.8841 -29.8682 -30.0443 PRESSURE: 278760 -28.9784 -0.552426 18.0269 -34.9798 -34.0376 200.634 58.9048 94.9194 94.2162 GPRESSURE: 278760 -55.0056 10.1051 10.5731 -44.4059 40.9539 176.51 66.6434 136.252 131.195 PRESSAVG: 278760 138.891 -49.4804 36.4669 -83.3471 -102.849 123.391 70.0754 27.9585 -65.6848 GPRESSAVG: 278760 139.104 -53.4903 39.6663 -74.7105 -109.094 110.234 66.4761 30.0345 -61.0837 TIMING: 278760 CPU: 845.745, 0.00293192/step Wall: 845.745, 0.00293192/step, 0.180183 hours remaining, 206.949219 MB of memory in use. ENERGY: 278760 753.9689 2023.7609 1984.4274 110.3035 -206008.9456 17962.3693 117.0066 0.0000 34200.5455 -148856.5634 298.6819 -183057.1089 -148759.8365 298.7983 10.4001 39.0479 557268.6873 -9.8810 -10.3578 PRESSURE: 278800 24.424 -21.5225 -44.1181 7.06427 -362.215 76.4822 -80.6875 -31.6751 -456.157 GPRESSURE: 278800 64.8022 -38.1702 -64.1107 96.1757 -296.412 72.8174 -136.438 49.2551 -465.887 PRESSAVG: 278800 6.70849 7.38974 33.2351 7.30041 -137.379 139.264 26.7711 15.2051 83.5236 GPRESSAVG: 278800 5.68453 -3.83473 23.7805 12.2814 -132.43 154.672 30.1318 20.0804 79.5303 TIMING: 278800 CPU: 845.861, 0.00289725/step Wall: 845.861, 0.00289725/step, 0.17802 hours remaining, 206.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 278800 741.6781 2060.3852 1993.5180 112.0119 -205804.7425 17636.8422 120.0472 0.0000 34246.4817 -148893.7783 299.0830 -183140.2600 -148805.6394 299.1522 -264.6494 -232.4990 558494.5131 -15.7156 -15.7383 PRESSURE: 278840 48.8348 46.0134 -93.3828 114.976 105.855 23.1526 -67.4017 -22.6152 -80.6265 GPRESSURE: 278840 118.491 -60.2113 -72.1666 189.343 97.2183 100.831 -62.8428 -17.1892 -35.645 PRESSAVG: 278840 140.777 1.76744 -15.9839 52.1232 -69.2662 -29.851 -23.8175 -97.4596 -104.6 GPRESSAVG: 278840 145.748 11.3133 -0.507498 40.7034 -73.1652 -38.1938 -22.5879 -96.0137 -106.252 TIMING: 278840 CPU: 845.976, 0.00288762/step Wall: 845.976, 0.00288761/step, 0.177396 hours remaining, 206.949219 MB of memory in use. ENERGY: 278840 726.5761 2076.6903 1995.5699 114.5728 -206164.2699 18041.4645 99.9226 0.0000 34190.8782 -148918.5955 298.5974 -183109.4737 -148823.2381 299.2041 24.6879 60.0215 558187.7892 -11.0296 -11.2231 PRESSURE: 278880 -161.224 -70.1976 197.768 -8.12199 106.595 -95.0191 253.573 -12.8833 -262.525 GPRESSURE: 278880 -113.511 -81.5657 82.3838 76.11 108.701 -153.969 258.948 25.3265 -222.864 PRESSAVG: 278880 71.1638 -65.6823 140.363 -1.09461 2.43628 2.23405 185.233 37.7456 -82.4078 GPRESSAVG: 278880 65.4505 -64.3094 122.873 11.4851 4.0235 -2.53771 186.384 41.5534 -78.5079 TIMING: 278880 CPU: 846.093, 0.00290892/step Wall: 846.093, 0.00290892/step, 0.178673 hours remaining, 206.949219 MB of memory in use. ENERGY: 278880 735.3954 2054.4763 1956.2798 110.5836 -206046.3509 17776.5476 108.1971 0.0000 34260.2291 -149044.6421 299.2031 -183304.8712 -148936.8759 298.6444 -105.7178 -75.8913 559003.6773 -2.9359 -3.0113 PRESSURE: 278920 74.5906 158.593 48.1054 171.73 -7.53514 23.778 91.1413 51.8722 -271.453 GPRESSURE: 278920 80.3387 120.767 140.646 190.685 70.3873 129.074 24.5271 24.2093 -249.026 PRESSAVG: 278920 60.9103 7.99541 131.855 44.2065 63.7974 -5.50715 185.556 63.0248 0.806828 GPRESSAVG: 278920 64.7808 8.33535 144.09 37.9206 62.4925 1.82081 188.029 50.2652 -1.29863 TIMING: 278920 CPU: 846.209, 0.00290583/step Wall: 846.209, 0.00290583/step, 0.17845 hours remaining, 206.949219 MB of memory in use. ENERGY: 278920 737.0621 2020.9768 1956.5956 111.8142 -205794.3234 17685.6754 108.0502 0.0000 34174.9413 -148999.2079 298.4583 -183174.1491 -148903.8529 298.7412 -68.1325 -32.7667 558237.0744 41.8382 41.9916 PRESSURE: 278960 -90.8474 40.372 48.3217 -27.2165 -151.173 256.462 20.5255 205.237 -135.799 GPRESSURE: 278960 -77.2724 -14.7248 38.9163 -12.9058 -99.5811 241.867 100.068 176.367 -93.7166 PRESSAVG: 278960 -52.1835 0.0727237 100.094 -21.4498 107.054 6.34471 97.7685 -22.2375 -3.44959 GPRESSAVG: 278960 -50.8252 -9.32807 94.8149 -14.0783 109.977 -1.60757 95.0939 -17.7165 -7.16067 TIMING: 278960 CPU: 846.325, 0.00290266/step Wall: 846.325, 0.00290266/step, 0.178223 hours remaining, 206.949219 MB of memory in use. ENERGY: 278960 747.7169 2107.7989 1939.6770 127.2335 -206073.3551 17809.7246 118.3662 0.0000 34217.6067 -149005.2312 298.8309 -183222.8379 -148910.4248 298.9743 -125.9397 -90.1900 558094.4028 17.1403 17.3306 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 279000 WRITING COORDINATES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 279000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 279000 201.204 -97.4355 -35.3177 -227.7 30.1624 -72.8378 -102.376 -86.6755 -157.802 GPRESSURE: 279000 254.131 -35.5819 35.0318 -207.742 -37.5934 -54.4242 -120.89 -148.633 -48.9602 PRESSAVG: 279000 -9.77319 127.399 -47.5167 23.2087 -22.5965 69.5583 -99.8859 28.8994 -70.9032 GPRESSAVG: 279000 -18.3861 137.502 -48.4585 6.7808 -21.38 69.4592 -102.859 30.1359 -63.1517 TIMING: 279000 CPU: 846.459, 0.0033624/step Wall: 846.459, 0.0033624/step, 0.206414 hours remaining, 206.949219 MB of memory in use. ENERGY: 279000 721.2049 2062.7579 1968.2020 114.1071 -206248.1022 18032.8558 116.1042 0.0000 34249.7923 -148983.0779 299.1120 -183232.8702 -148884.6434 299.1209 24.5213 55.8593 557688.1279 -34.4243 -34.3059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 279000 PRESSURE: 279040 -37.3519 17.6605 180.06 -111.833 -256.377 -60.7952 43.3839 -25.0147 306.157 GPRESSURE: 279040 15.5528 -35.7288 163.395 -63.1472 -179.396 -80.326 119.225 -48.2816 284.79 PRESSAVG: 279040 46.5084 31.1764 27.7558 -109.866 -169.546 -19.7427 -71.7475 6.46209 144.301 GPRESSAVG: 279040 55.4269 25.2009 25.8596 -106.819 -171.373 -8.63471 -75.3903 -1.5775 137.889 TIMING: 279040 CPU: 846.58, 0.00301177/step Wall: 846.58, 0.00301177/step, 0.184856 hours remaining, 206.949219 MB of memory in use. ENERGY: 279040 729.4636 2118.4726 1994.3967 114.2864 -206272.1616 17938.0722 122.6646 0.0000 34376.4641 -148878.3414 300.2182 -183254.8054 -148790.8230 299.4170 4.1426 40.3155 558084.0602 7.0880 7.3142 PRESSURE: 279080 53.7904 208.273 -40.6417 49.7941 -12.9817 119.059 -204.876 143.835 416.513 GPRESSURE: 279080 119.61 186.385 12.8677 -12.368 1.7301 0.00513302 -206.317 77.4677 433.843 PRESSAVG: 279080 181.593 60.8038 113.32 -68.2767 -128.232 -148.45 -53.5209 -121.977 35.4591 GPRESSAVG: 279080 185.067 68.9868 115.953 -60.9241 -130.475 -154.528 -52.8902 -112.21 34.2994 TIMING: 279080 CPU: 846.697, 0.00292779/step Wall: 846.697, 0.0029278/step, 0.179669 hours remaining, 206.949219 MB of memory in use. ENERGY: 279080 733.4847 2098.1559 1970.0225 114.3317 -206202.7716 18070.6387 120.0025 0.0000 34206.8474 -148889.2881 298.7369 -183096.1355 -148793.8830 299.4784 152.4404 185.0610 557305.8350 29.6065 29.6306 PRESSURE: 279120 126.144 204.322 -191.744 77.8549 -29.7333 -4.09004 -311.494 18.0362 -62.3727 GPRESSURE: 279120 141.132 329.571 -212.887 -95.1015 56.9434 43.7695 -269.259 -85.8165 -69.0449 PRESSAVG: 279120 20.819 145.52 48.5575 -5.58799 -1.02527 62.7592 -80.9409 83.1486 78.6416 GPRESSAVG: 279120 15.0833 140.554 47.0464 -4.16329 5.65203 77.2086 -86.247 77.5481 76.5944 TIMING: 279120 CPU: 846.813, 0.00289438/step Wall: 846.813, 0.00289438/step, 0.177586 hours remaining, 206.949219 MB of memory in use. ENERGY: 279120 758.6766 2103.3903 1968.8432 108.7002 -206052.9647 17877.0252 121.6511 0.0000 34209.0599 -148905.6182 298.7562 -183114.6781 -148815.2566 299.9722 11.3460 43.0102 557507.0333 32.8118 32.4432 PRESSURE: 279160 -35.8902 37.8816 -195.176 -30.2371 11.9493 151.651 -201.35 149.554 -1.54422 GPRESSURE: 279160 -25.1458 57.2645 -256.808 16.3722 33.2697 223.811 -139.047 45.7034 63.3699 PRESSAVG: 279160 22.673 99.4531 -30.3914 3.72043 -78.1747 86.0906 -95.5926 98.3378 -79.7932 GPRESSAVG: 279160 21.5311 102.737 -39.2115 -2.59906 -80.7216 71.1784 -85.5327 95.7228 -76.5663 TIMING: 279160 CPU: 846.929, 0.00290492/step Wall: 846.929, 0.00290492/step, 0.178201 hours remaining, 206.949219 MB of memory in use. ENERGY: 279160 756.3049 2046.0602 1998.0012 108.0502 -206022.3775 17897.1694 118.5638 0.0000 34269.2145 -148829.0133 299.2816 -183098.2278 -148731.8874 300.0662 -8.4950 23.8313 557759.8599 -45.0983 -45.2523 PRESSURE: 279200 70.115 -74.3934 -160.311 -70.4363 118.454 65.4874 -44.2094 19.3197 83.3668 GPRESSURE: 279200 100.356 -42.4797 -194.713 -24.4455 143.431 88.3905 -7.85982 33.1287 121 PRESSAVG: 279200 -28.241 92.6563 -51.9352 65.9008 -12.9264 45.9631 13.6534 13.4512 17.3274 GPRESSAVG: 279200 -25.7069 91.4469 -35.6303 69.2126 -14.9419 42.8657 6.47392 18.1315 16.144 TIMING: 279200 CPU: 847.045, 0.00289608/step Wall: 847.045, 0.00289608/step, 0.177626 hours remaining, 206.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 279200 751.6352 2056.9105 1983.9294 119.8715 -206176.0167 17911.3603 109.8644 0.0000 34410.0689 -148832.3765 300.5117 -183242.4453 -148733.7980 299.0497 90.6453 121.5958 556732.7190 -7.9466 -8.1682 PRESSURE: 279240 -239.205 19.3272 -32.1554 66.0591 32.4138 -66.1037 92.2156 5.65214 -377.305 GPRESSURE: 279240 -197.017 50.7627 1.47656 139.157 29.0963 -14.9032 41.4975 -65.6033 -318.617 PRESSAVG: 279240 82.3548 -116.2 -130.945 -95.279 57.1942 8.2011 -3.9807 19.087 -61.1938 GPRESSAVG: 279240 80.346 -113.976 -131.948 -93.8496 60.4975 14.9919 -0.0169332 10.274 -61.4838 TIMING: 279240 CPU: 847.161, 0.00289991/step Wall: 847.161, 0.0028999/step, 0.177828 hours remaining, 206.949219 MB of memory in use. ENERGY: 279240 708.5171 2112.2360 1992.8647 107.1965 -205554.2057 17359.0958 112.9439 0.0000 34307.9190 -148853.4328 299.6196 -183161.3518 -148758.2825 300.1450 -194.6986 -162.1792 558558.6177 26.1184 26.4532 PRESSURE: 279280 -211.374 27.6472 -47.7089 66.1574 32.1198 -91.3964 -6.6464 64.5007 -441.286 GPRESSURE: 279280 -129.923 -0.598777 -87.9252 100.489 55.6451 -67.2922 -96.1445 59.1099 -443.958 PRESSAVG: 279280 -69.444 17.6918 -12.64 54.015 42.9107 -10.9711 72.0413 107.614 -61.2695 GPRESSAVG: 279280 -60.9009 17.9784 -18.6761 49.2653 35.0514 -13.0893 77.9131 112.18 -62.0955 TIMING: 279280 CPU: 847.278, 0.00292633/step Wall: 847.278, 0.00292634/step, 0.179417 hours remaining, 206.949219 MB of memory in use. ENERGY: 279280 785.4411 2080.4157 1977.7225 114.2821 -205958.3155 17663.2812 112.5766 0.0000 34302.1714 -148922.4249 299.5694 -183224.5964 -148823.8429 300.0862 -206.8468 -172.7452 559064.6214 -29.2676 -29.3150 PRESSURE: 279320 -2.87277 -8.39353 -142.178 63.1017 -117.713 2.82983 -158.702 107.069 -75.7924 GPRESSURE: 279320 87.1935 -74.9534 -65.4208 98.3368 -149.458 8.81864 -175.728 88.2086 -30.7155 PRESSAVG: 279320 -18.0791 -12.194 -58.4926 42.4611 -33.7743 -14.4677 -42.5128 137.512 28.8082 GPRESSAVG: 279320 -17.7067 -18.3498 -47.4742 48.3961 -34.4047 -13.9373 -46.1562 142.556 28.9464 TIMING: 279320 CPU: 847.393, 0.00288585/step Wall: 847.393, 0.00288585/step, 0.176903 hours remaining, 206.949219 MB of memory in use. ENERGY: 279320 736.4149 2069.6228 1956.6877 115.6673 -205877.5447 17686.8857 103.0855 0.0000 34290.2820 -148918.8989 299.4656 -183209.1809 -148825.8708 299.3574 -65.4594 -30.9932 558052.3249 -7.6817 -7.7216 PRESSURE: 279360 -19.7691 -98.0135 138.188 -43.8101 -163.571 -161.515 102.145 -206.066 -401.251 GPRESSURE: 279360 17.803 -139.153 117.11 -72.4637 -218.191 -116.54 67.022 -216.376 -292.789 PRESSAVG: 279360 148.958 -78.4069 12.5078 -6.95182 8.6905 7.66649 -22.0622 51.6954 -60.9779 GPRESSAVG: 279360 134.912 -76.4323 0.347039 -10.1414 16.9498 4.51562 -21.0104 59.2029 -55.9138 TIMING: 279360 CPU: 847.509, 0.00290055/step Wall: 847.509, 0.00290055/step, 0.177771 hours remaining, 206.949219 MB of memory in use. ENERGY: 279360 755.3415 2060.4015 1976.0195 114.4148 -205391.5083 17424.4059 109.8501 0.0000 34052.9063 -148898.1688 297.3925 -182951.0751 -148810.2679 299.6590 -194.8634 -164.3923 559410.4651 32.2235 31.9825 PRESSURE: 279400 -395.352 -247.099 -50.601 -180.524 38.6638 80.9841 -1.40098 -81.3983 -152.663 GPRESSURE: 279400 -327.747 -259.752 50.2371 -91.6938 47.5971 56.5296 -9.03877 -37.8667 -136.325 PRESSAVG: 279400 -96.9236 -16.9252 77.533 38.7634 47.9403 73.0894 70.6371 -60.7929 -45.7546 GPRESSAVG: 279400 -91.5972 -13.4322 78.1358 44.6353 41.4191 75.4196 69.242 -71.9819 -44.3836 TIMING: 279400 CPU: 847.626, 0.00292241/step Wall: 847.626, 0.00292241/step, 0.179079 hours remaining, 206.949219 MB of memory in use. ENERGY: 279400 772.5114 2025.8299 1979.9514 123.2018 -206086.2192 17813.9263 118.8085 0.0000 34250.0787 -149001.9111 299.1145 -183251.9899 -148892.1548 299.4402 -169.7837 -138.8248 558085.5521 -31.5793 -31.5206 PRESSURE: 279440 -54.3508 10.7723 -37.0273 42.4168 -23.5658 7.46347 8.02403 -110.223 -61.5917 GPRESSURE: 279440 -34.2409 16.6674 -106.485 47.5486 15.6975 47.7865 35.9488 -106.558 -30.704 PRESSAVG: 279440 -126.153 113.857 -4.14429 163.386 106.729 118.685 63.2197 -17.8932 132.93 GPRESSAVG: 279440 -120.401 100.813 -4.57401 158.008 108.639 115.246 66.6376 -17.3927 126.949 TIMING: 279440 CPU: 847.744, 0.00295247/step Wall: 847.744, 0.00295247/step, 0.180888 hours remaining, 206.949219 MB of memory in use. ENERGY: 279440 723.9933 2056.9338 1978.4787 111.3995 -205948.7892 17736.1151 113.5458 0.0000 34257.5812 -148970.7418 299.1800 -183228.3230 -148865.6738 299.3452 -46.5028 -16.4158 557371.7187 37.8354 38.3954 PRESSURE: 279480 -203.54 43.1338 -8.95332 49.9288 -88.1742 -65.8042 -47.0397 -100.227 -392.27 GPRESSURE: 279480 -146.325 20.7317 -46.1898 21.7956 -52.212 -50.1143 -59.5005 -56.5575 -374.994 PRESSAVG: 279480 -36.5067 -9.48934 -43.1685 2.27265 1.06449 34.3882 -42.0521 -48.1576 -106.751 GPRESSAVG: 279480 -41.7294 -2.74017 -39.5292 11.2006 4.33537 45.0203 -51.6539 -46.3068 -106.067 TIMING: 279480 CPU: 847.862, 0.00293386/step Wall: 847.862, 0.00293386/step, 0.179715 hours remaining, 206.949219 MB of memory in use. ENERGY: 279480 755.6588 2089.4544 1975.8575 120.6476 -205964.3608 17657.4324 109.3034 0.0000 34325.6187 -148930.3879 299.7742 -183256.0066 -148831.4248 299.8787 -227.9948 -191.1772 557235.2023 -47.3978 -47.8204 PRESSURE: 279520 -3.24637 6.00833 93.7398 -53.4 156.147 -10.8987 50.0257 54.4549 -46.6134 GPRESSURE: 279520 62.7206 -39.1146 185.329 -21.2043 214.09 88.9146 -90.0979 7.18956 -73.8204 PRESSAVG: 279520 69.9094 -52.836 2.21588 -84.0302 88.3736 2.13099 -34.3213 36.1556 -94.8131 GPRESSAVG: 279520 79.291 -48.7783 4.10037 -93.1818 76.8773 8.81883 -24.1748 21.8046 -93.8181 TIMING: 279520 CPU: 847.979, 0.0029461/step Wall: 847.979, 0.00294609/step, 0.180432 hours remaining, 206.949219 MB of memory in use. ENERGY: 279520 735.3342 2070.7311 1980.3122 125.9302 -206321.7252 18025.3540 115.2908 0.0000 34315.4985 -148953.2741 299.6858 -183268.7726 -148861.4008 300.0691 35.4291 67.6635 556793.6694 21.1566 20.7834 PRESSURE: 279560 -7.21427 -109.149 -1.58431 -214.993 4.51469 -164.7 -32.8737 -142.321 -42.1274 GPRESSURE: 279560 45.0747 -77.4451 -82.2113 -224.813 -8.37296 -190.777 -19.6989 -149.193 11.892 PRESSAVG: 279560 26.2631 0.782448 35.4129 -77.5019 85.6016 -66.3598 -2.63749 -22.3606 -20.4008 GPRESSAVG: 279560 15.6114 -0.0936455 21.6584 -75.9313 92.0644 -82.8606 -5.45791 -3.96859 -15.2567 TIMING: 279560 CPU: 848.096, 0.0029127/step Wall: 848.096, 0.0029127/step, 0.178354 hours remaining, 206.949219 MB of memory in use. ENERGY: 279560 735.5558 2097.2061 1959.9563 119.6428 -205867.9997 17778.6456 114.3353 0.0000 34179.2275 -148883.4303 298.4957 -183062.6578 -148796.1710 299.1378 -14.9423 16.1979 557361.8357 30.4880 30.8064 PRESSURE: 279600 -154.602 141.683 12.0329 68.0104 -90.4728 -67.6686 36.181 -16.1915 213.897 GPRESSURE: 279600 -171.679 167.103 42.9862 18.5049 -1.50537 -78.4999 102.891 -52.8832 224.845 PRESSAVG: 279600 -66.0836 14.5533 -44.3261 -75.596 -74.6845 -22.941 -53.0296 1.4485 -3.71519 GPRESSAVG: 279600 -60.6655 13.1549 -29.9774 -87.2633 -74.9342 -23.5977 -57.4802 -4.46098 -8.65779 TIMING: 279600 CPU: 848.211, 0.00287996/step Wall: 848.211, 0.00287996/step, 0.176317 hours remaining, 206.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 279600 747.8358 2188.4554 1952.4021 111.9260 -205901.9830 17671.6552 108.8370 0.0000 34134.9534 -148985.9181 298.1090 -183120.8715 -148887.1709 298.7423 -10.3927 17.2205 556629.2661 -48.1611 -48.0858 PRESSURE: 279640 53.0666 100.766 -24.6597 48.4608 51.9826 -99.0008 -43.7574 -3.90125 494.105 GPRESSURE: 279640 80.8993 62.6538 -8.74672 111.469 49.4061 -151.624 0.109397 0.376535 564.942 PRESSAVG: 279640 -116.238 22.4208 -4.44708 -33.5365 -32.4355 -118.088 4.44962 -28.9036 173.085 GPRESSAVG: 279640 -117.773 26.292 -10.6597 -24.6443 -29.3881 -119.032 10.502 -18.6151 170.746 TIMING: 279640 CPU: 848.326, 0.00287459/step Wall: 848.326, 0.00287459/step, 0.175957 hours remaining, 206.949219 MB of memory in use. ENERGY: 279640 721.7059 2107.5099 1969.4687 108.8649 -206166.2616 17972.4881 121.2463 0.0000 34215.5688 -148949.4090 298.8131 -183164.9778 -148855.7187 298.1959 199.7180 231.7491 556558.2321 8.1373 7.8617 PRESSURE: 279680 98.4064 -79.5695 -129.231 -53.4725 87.6479 -79.9021 -99.1841 20.1087 -96.6448 GPRESSURE: 279680 85.7568 -75.4907 -101.359 -39.2954 186.086 -70.0832 -113.556 -16.9354 -74.8915 PRESSAVG: 279680 -48.182 52.1481 -114.624 41.8861 8.51039 -112.05 -106.137 -6.73396 64.6967 GPRESSAVG: 279680 -47.1039 48.583 -102.605 39.0962 8.08155 -102.564 -108.087 -25.6676 63.8072 TIMING: 279680 CPU: 848.443, 0.00290971/step Wall: 848.443, 0.00290971/step, 0.178075 hours remaining, 206.949219 MB of memory in use. ENERGY: 279680 753.2393 2101.6474 1961.7721 131.0950 -206024.1311 17891.3168 126.2935 0.0000 34090.6120 -148968.1550 297.7218 -183058.7669 -148866.4616 298.6234 29.8031 65.6503 557394.8817 8.3417 8.2616 PRESSURE: 279720 -319.49 144.826 -4.96435 186.583 -355.41 -66.5028 -24.1431 -51.9761 8.27517 GPRESSURE: 279720 -304.545 116.43 -6.45944 163.858 -355.123 -107.722 -29.7255 -28.8099 89.9202 PRESSAVG: 279720 -80.1393 -44.8599 -29.1056 -9.88716 90.6761 -66.2644 -28.3888 -6.61075 -16.4278 GPRESSAVG: 279720 -84.2677 -46.4939 -38.4357 0.961337 91.6394 -81.519 -32.3214 11.1942 -13.8326 TIMING: 279720 CPU: 848.56, 0.00293825/step Wall: 848.56, 0.00293825/step, 0.179788 hours remaining, 206.949219 MB of memory in use. ENERGY: 279720 757.3521 2074.0121 1989.5310 118.5936 -205423.2718 17307.9818 128.2120 0.0000 34100.3632 -148947.2261 297.8070 -183047.5892 -148843.5585 299.0320 -222.2083 -189.9160 558267.8549 -1.9637 -2.1536 PRESSURE: 279760 -67.1797 108.611 -48.1497 155.502 -197.652 -113.285 -35.555 -71.7089 -173.956 GPRESSURE: 279760 -68.0946 68.2474 -87.7889 162.234 -158.438 -142.864 -24.4917 -49.9162 -109.934 PRESSAVG: 279760 68.8984 35.7917 -71.8449 77.1265 -117.14 -20.3378 -75.5122 4.37471 -53.3832 GPRESSAVG: 279760 75.3179 36.2523 -71.4524 69.6838 -118.178 -11.0612 -77.7624 -5.55652 -58.4356 TIMING: 279760 CPU: 848.677, 0.00292141/step Wall: 848.677, 0.00292141/step, 0.178725 hours remaining, 206.949219 MB of memory in use. ENERGY: 279760 736.6770 2017.8704 2014.8315 113.4815 -205822.2350 17534.8473 130.4602 0.0000 34347.7585 -148926.3086 299.9675 -183274.0671 -148833.4618 297.9654 -146.2628 -112.1557 558086.1686 -33.8751 -33.7653 PRESSURE: 279800 36.4512 41.7237 -104.895 78.2704 40.7797 167.761 -52.6101 155.052 -240.603 GPRESSURE: 279800 77.9816 2.44442 -97.0559 158.607 5.15156 159.842 -0.862001 128.256 -147.5 PRESSAVG: 279800 77.5744 93.5475 -24.2966 141.316 -119.122 -46.1334 -0.926568 -21.3399 -10.5915 GPRESSAVG: 279800 73.0199 103.569 -15.6675 144.73 -119.626 -40.2691 -5.06311 -26.4797 -5.21075 TIMING: 279800 CPU: 848.793, 0.00290872/step Wall: 848.793, 0.00290873/step, 0.177917 hours remaining, 206.949219 MB of memory in use. ENERGY: 279800 701.4853 2085.9320 1970.3770 116.2114 -205689.8213 17586.1665 124.7691 0.0000 34102.2657 -149002.6142 297.8236 -183104.8799 -148903.7341 298.9369 -54.4574 -21.4556 557894.8001 -17.3796 -17.2724 PRESSURE: 279840 384.665 81.9821 64.232 119.197 11.217 16.7872 101.324 -12.2458 36.2856 GPRESSURE: 279840 380.455 121.301 -49.3675 42.1565 73.7088 6.76696 16.828 68.2924 77.858 PRESSAVG: 279840 140.795 49.1264 -17.6195 80.3849 8.46572 52.3178 30.1046 27.6147 -134.622 GPRESSAVG: 279840 140.777 30.7577 -26.9509 82.4582 10.9622 53.6594 33.7526 35.2882 -135.535 TIMING: 279840 CPU: 848.91, 0.00290681/step Wall: 848.91, 0.00290681/step, 0.177768 hours remaining, 206.949219 MB of memory in use. ENERGY: 279840 724.7301 2045.2076 1979.0128 112.8643 -206322.5199 18022.5226 115.4894 0.0000 34309.6436 -149013.0494 299.6347 -183322.6930 -148919.4571 298.1526 144.0557 177.3407 557010.6192 4.8797 5.4014 PRESSURE: 279880 34.4679 -32.2508 99.7932 21.1145 -116.459 237.041 89.8749 128.051 -128.252 GPRESSURE: 279880 48.2241 13.929 79.7747 -52.8272 -113.586 176.341 84.4211 222.722 -48.4711 PRESSAVG: 279880 184.215 1.49787 60.4156 45.1324 75.7937 158.774 66.686 85.1206 -120.159 GPRESSAVG: 279880 185.416 11.2426 62.7168 40.4894 78.3713 152.229 54.9313 91.8391 -125.866 TIMING: 279880 CPU: 849.024, 0.0028583/step Wall: 849.024, 0.0028583/step, 0.174769 hours remaining, 206.949219 MB of memory in use. ENERGY: 279880 768.9989 2052.3239 1972.3279 145.9203 -206165.5309 17785.6048 118.4017 0.0000 34279.3407 -149042.6128 299.3700 -183321.9534 -148946.5856 299.7555 -70.0809 -37.9443 557480.0698 46.6166 45.9738 PRESSURE: 279920 34.2577 -171.622 154.696 -79.3084 -78.3159 228.265 157.363 160.536 -125.21 GPRESSURE: 279920 18.5498 -150.885 184.817 -129.347 -35.1331 124.911 78.2317 245.419 -57.4766 PRESSAVG: 279920 -10.5392 -51.2072 84.7287 29.8399 -30.2328 204.057 93.1323 122.942 -36.7441 GPRESSAVG: 279920 -12.3309 -51.1463 95.4026 31.4503 -30.7678 205.765 96.5613 115.483 -34.9783 TIMING: 279920 CPU: 849.14, 0.00290402/step Wall: 849.14, 0.00290402/step, 0.177532 hours remaining, 206.949219 MB of memory in use. ENERGY: 279920 712.5880 2038.6463 1968.3251 111.9640 -205842.6379 17783.8812 114.6985 0.0000 34124.9665 -148987.5685 298.0218 -183112.5350 -148889.9223 299.0907 -56.4226 -24.6866 557108.5511 -25.8387 -26.0257 PRESSURE: 279960 -85.5499 -70.5773 30.4485 -14.4175 309.409 83.7427 17.6083 81.0376 226.136 GPRESSURE: 279960 -57.6071 38.7126 100.46 -79.2686 355.417 55.7581 54.267 92.8758 246.61 PRESSAVG: 279960 -1.19522 -102.447 -33.7588 -33.0587 70.191 91.4943 -28.1281 36.7655 1.43843 GPRESSAVG: 279960 4.86542 -95.1969 -47.1713 -22.5304 66.4136 86.8984 -10.5787 42.1262 2.60336 TIMING: 279960 CPU: 849.255, 0.00287213/step Wall: 849.255, 0.00287213/step, 0.175551 hours remaining, 206.949219 MB of memory in use. ENERGY: 279960 720.6667 2089.2422 1975.2979 112.2567 -206100.2423 17974.9543 112.0000 0.0000 34089.7159 -149026.1085 297.7140 -183115.8245 -148932.4846 298.2153 149.9984 181.4730 556776.4524 23.4781 24.6274 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 280000 -253.385 98.589 107.06 157.611 -148.698 46.8756 83.5108 161.913 27.8753 GPRESSURE: 280000 -221.051 66.4122 136.028 204.941 -78.5099 51.902 78.502 229.765 37.7923 PRESSAVG: 280000 10.9062 11.7165 127.731 71.6503 10.4377 43.5677 89.8464 114.258 76.5436 GPRESSAVG: 280000 9.60704 1.96662 130.431 67.0818 5.80437 41.9555 88.5375 118.549 83.4057 TIMING: 280000 CPU: 849.413, 0.00395525/step Wall: 849.413, 0.00395524/step, 0.241709 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 765.5566 2070.8032 1989.8056 111.5320 -205784.4649 17699.5756 113.3198 0.0000 33957.3655 -149076.5066 296.5581 -183033.8721 -148980.8507 298.9057 -124.7359 -87.2561 557820.8486 32.6292 32.9390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 PRESSURE: 280040 -191.409 -67.8633 -22.0073 -29.072 -203.605 -159.616 -1.18417 -40.9608 -269.762 GPRESSURE: 280040 -153.696 -44.6784 -40.2458 42.544 -119.137 -57.4283 22.5534 -23.0045 -308.955 PRESSAVG: 280040 -22.1827 -49.5922 13.8539 7.23868 23.3244 -31.3746 22.5995 85.3467 39.257 GPRESSAVG: 280040 -28.9425 -41.1345 6.34846 -0.342698 37.2707 -32.0547 18.0736 89.0019 32.8919 TIMING: 280040 CPU: 849.533, 0.00298786/step Wall: 849.533, 0.00298786/step, 0.182558 hours remaining, 207.074219 MB of memory in use. ENERGY: 280040 728.3010 2085.3152 1970.3087 129.3850 -205518.1522 17494.3559 113.8157 0.0000 33951.6183 -149045.0524 296.5079 -182996.6707 -148950.0842 298.6794 -221.5920 -193.9295 558376.6553 13.4662 13.7400 PRESSURE: 280080 -262.772 -166.346 43.2218 -156.096 -251.196 -312.171 26.2055 -165.334 -374.149 GPRESSURE: 280080 -246.087 -151.246 93.2103 -225.364 -225.579 -361.069 76.4512 -150.296 -335.808 PRESSAVG: 280080 45.6141 -52.7648 -17.1528 -40.4323 41.8285 -195.203 -9.59537 -59.1399 -117.957 GPRESSAVG: 280080 46.8834 -53.6272 0.879256 -41.2462 35.8525 -198.746 -8.02125 -63.1631 -113.216 TIMING: 280080 CPU: 849.649, 0.00291727/step Wall: 849.649, 0.00291727/step, 0.178213 hours remaining, 207.074219 MB of memory in use. ENERGY: 280080 707.4056 2058.0306 1959.5930 128.2011 -205717.4976 17538.4331 112.1453 0.0000 34158.3768 -149055.3121 298.3136 -183213.6889 -148955.1329 298.8338 -296.0389 -269.1580 558793.6186 -10.1716 -10.1599 PRESSURE: 280120 113.286 -41.9726 162.463 -64.0738 -397.821 -164.905 204.373 -42.4407 -76.6429 GPRESSURE: 280120 96.2202 47.3211 186.34 -40.2919 -367.213 -97.5635 230.989 -64.1143 13.594 PRESSAVG: 280120 0.0225953 -31.0921 96.0305 -32.7565 33.1726 -193.769 98.1906 -48.6516 -45.9323 GPRESSAVG: 280120 -1.94985 -38.1455 74.6148 -16.3118 36.0784 -187.122 105.466 -54.2781 -45.615 TIMING: 280120 CPU: 849.766, 0.0029123/step Wall: 849.766, 0.0029123/step, 0.177877 hours remaining, 207.074219 MB of memory in use. ENERGY: 280120 735.0187 2015.7171 1989.8218 105.7389 -205733.3741 17604.3750 108.7234 0.0000 34028.3352 -149145.6440 297.1779 -183173.9792 -149052.9266 299.1372 -120.3927 -85.7997 558602.9148 -4.2457 -3.8288 PRESSURE: 280160 8.67542 -170.183 -95.8684 -175.374 -104.353 -62.5545 -28.269 35.2707 -63.2415 GPRESSURE: 280160 55.8767 -145.211 -24.9246 -133.595 -32.7088 -101.472 4.14843 -40.6055 -78.7646 PRESSAVG: 280160 86.546 -15.925 37.523 -34.7792 -177.808 -82.5803 94.9134 18.623 25.2032 GPRESSAVG: 280160 95.8994 -7.91164 49.3764 -48.5699 -182.155 -84.586 93.46 16.2612 21.0143 TIMING: 280160 CPU: 849.882, 0.00290214/step Wall: 849.882, 0.00290213/step, 0.177224 hours remaining, 207.074219 MB of memory in use. ENERGY: 280160 696.0957 2095.4348 2007.6636 124.5347 -205980.8420 17762.5691 107.9260 0.0000 33990.4294 -149196.1888 296.8469 -183186.6182 -149103.7154 297.6636 -52.9731 -18.5323 557472.9076 -22.0194 -21.7472 PRESSURE: 280200 -260.083 95.6257 -59.7245 59.4783 64.4189 0.646403 13.212 61.7929 -53.0993 GPRESSURE: 280200 -180.995 177.934 -98.5866 56.5451 93.2272 -50.5179 32.1864 108.936 -54.1104 PRESSAVG: 280200 -1.05623 6.91492 -38.0018 4.67655 -43.9888 -12.7998 15.6804 61.1908 -21.8689 GPRESSAVG: 280200 -5.6598 1.9588 -37.7443 12.6349 -37.8805 -7.23851 8.44734 60.6396 -23.4078 TIMING: 280200 CPU: 850, 0.00293913/step Wall: 850, 0.00293913/step, 0.17945 hours remaining, 207.074219 MB of memory in use. ENERGY: 280200 695.8034 2054.8860 1984.7993 109.1243 -206362.1209 17840.0728 108.2859 0.0000 34311.1825 -149257.9667 299.6481 -183569.1492 -149165.7269 297.8031 -82.9211 -47.2927 556935.1947 -22.3046 -22.3160 PRESSURE: 280240 -12.4124 314.705 -23.3956 289.831 -244.493 323.323 46.3327 309.245 -4.57979 GPRESSURE: 280240 17.1813 221.291 -52.2069 244.053 -196.587 224.853 35.431 228.632 9.66665 PRESSAVG: 280240 30.2859 57.3875 -123.529 7.73436 -13.4027 42.2266 -54.3449 63.8628 -18.4421 GPRESSAVG: 280240 36.2334 54.8372 -127.822 1.55681 -21.3024 33.0434 -51.4863 62.7034 -16.7828 TIMING: 280240 CPU: 850.116, 0.0029013/step Wall: 850.116, 0.00290131/step, 0.177109 hours remaining, 207.074219 MB of memory in use. ENERGY: 280240 705.0804 2064.3282 1948.9390 109.0742 -206248.1720 17780.0475 111.9969 0.0000 34313.4752 -149215.2306 299.6681 -183528.7058 -149117.6939 298.7532 -87.1618 -56.5797 558254.5528 -0.5196 -0.6173 PRESSURE: 280280 134.361 -192.703 -50.826 -116.483 99.3756 109.108 -72.5203 43.7423 -225.034 GPRESSURE: 280280 156.041 -202.141 0.498612 -72.2928 86.9524 135.04 -90.4851 0.9965 -137.612 PRESSAVG: 280280 33.012 18.5991 55.673 43.8735 -79.0592 116.562 85.3743 63.2566 10.6359 GPRESSAVG: 280280 27.155 17.4233 56.6602 48.6563 -76.7051 129.224 89.3211 71.8925 15.1335 TIMING: 280280 CPU: 850.232, 0.00291613/step Wall: 850.232, 0.00291612/step, 0.177981 hours remaining, 207.074219 MB of memory in use. ENERGY: 280280 735.1829 2020.2799 1953.0054 117.1334 -206513.1544 18046.2277 111.9953 0.0000 34365.4045 -149163.9253 300.1216 -183529.3298 -149062.5137 298.8006 2.9010 35.1272 557834.3465 -11.8038 -11.4722 LDB: ============= START OF LOAD BALANCING ============== 853.642 LDB: ============== END OF LOAD BALANCING =============== 853.642 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 853.643 PRESSURE: 280320 -15.8322 49.876 209.876 175.479 166.746 174.866 163.742 137.647 -16.6665 GPRESSURE: 280320 38.9529 -33.9084 170.274 286.763 192.406 159.936 210.59 25.1712 -6.12254 PRESSAVG: 280320 68.0722 -15.4193 59.9338 96.7175 28.69 104.18 28.5952 40.8144 -7.86278 GPRESSAVG: 280320 65.3572 -6.45298 58.2748 93.5387 33.0466 104.989 32.5177 27.1366 -11.0874 TIMING: 280320 CPU: 850.35, 0.00294918/step Wall: 850.35, 0.00294918/step, 0.179965 hours remaining, 208.562500 MB of memory in use. ENERGY: 280320 736.9301 2080.3772 1975.2057 96.8034 -206228.0985 17926.5971 109.6897 0.0000 34118.7023 -149183.7930 297.9671 -183302.4953 -149088.0710 298.4005 44.7490 75.0789 557917.7043 29.6331 29.1055 PRESSURE: 280360 51.0837 -78.3405 175.568 92.098 -227.884 33.4065 62.6845 -14.4373 -204.151 GPRESSURE: 280360 67.7026 -25.8574 230.467 43.0297 -160.108 98.5913 -50.766 -57.6927 -184.269 PRESSAVG: 280360 20.6538 -62.0532 117.188 82.2868 -58.8461 106.398 21.7946 82.9278 -38.9302 GPRESSAVG: 280360 26.7237 -66.3933 118.824 78.2953 -62.5329 96.733 23.9396 92.8933 -41.4371 TIMING: 280360 CPU: 850.466, 0.00290235/step Wall: 850.466, 0.00290235/step, 0.177075 hours remaining, 208.632812 MB of memory in use. ENERGY: 280360 741.8521 2106.0780 1987.0923 119.3608 -205852.2842 17666.3033 112.6556 0.0000 33946.2066 -149172.7354 296.4607 -183118.9421 -149080.8653 297.1140 -126.9835 -92.2246 558700.9814 -25.7075 -25.7488 LDB: ============= START OF LOAD BALANCING ============== 853.934 LDB: Largest compute 4827 load 0.028391 is 24.1% of average load 0.117780 LDB: Average compute 0.001719 is 1.5% of average load 0.117780 LDB: TIME 853.936 LOAD: AVG 0.11778 MAX 0.161847 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 853.937 LOAD: AVG 0.11778 MAX 0.161847 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 853.937 LOAD: AVG 0.11778 MAX 0.161847 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: ============== END OF LOAD BALANCING =============== 853.939 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 853.943 PRESSURE: 280400 -137.644 -140.003 120.245 23.0691 -40.0898 115.267 22.8209 11.5977 -266.719 GPRESSURE: 280400 -95.1453 -221.188 146.277 81.3549 -51.7452 149.421 47.4333 -83.6736 -199.157 PRESSAVG: 280400 53.6174 -143.788 31.9683 25.5877 10.6886 -2.72491 -52.1002 -88.6268 19.2196 GPRESSAVG: 280400 54.241 -145.924 36.1911 28.4921 7.94418 -1.01926 -62.2179 -89.713 21.7783 TIMING: 280400 CPU: 850.592, 0.0031363/step Wall: 850.592, 0.00313629/step, 0.191314 hours remaining, 206.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280400 729.0063 2066.6522 1977.0726 115.4308 -205985.9580 17628.8945 116.4485 0.0000 34089.9941 -149262.4590 297.7164 -183352.4531 -149165.3582 298.0049 -148.1508 -115.3492 558083.9555 27.8419 27.9878 PRESSURE: 280440 -120.012 -174.418 232.339 -64.449 -115.511 -117.568 136.277 -125.252 -439.772 GPRESSURE: 280440 -87.2169 -183.771 97.1259 -54.8517 -39.5745 -122.563 147.921 -78.3799 -442.667 PRESSAVG: 280440 34.1111 -153.869 166.332 -14.5511 32.6753 -59.2069 61.0849 -127.956 -123.846 GPRESSAVG: 280440 28.4466 -162.918 169.073 -14.2123 34.6974 -61.2772 58.1592 -133.278 -119.033 TIMING: 280440 CPU: 850.708, 0.00291712/step Wall: 850.708, 0.00291712/step, 0.177912 hours remaining, 206.644531 MB of memory in use. ENERGY: 280440 702.7379 2048.6388 1996.7004 109.2142 -205955.4752 17456.8841 123.4834 0.0000 34317.4370 -149200.3794 299.7027 -183517.8164 -149095.8654 298.2213 -225.0984 -189.8193 557788.0060 -19.0198 -18.6298 PRESSURE: 280480 -71.1124 54.3624 165.932 52.6738 -111.722 -238.124 118.016 -93.79 -2.58362 GPRESSURE: 280480 -45.7292 72.5134 170.483 15.5483 -97.7761 -290.102 -6.1661 -79.9886 65.8497 PRESSAVG: 280480 -36.8629 -63.8249 103.503 -7.24755 50.3982 -51.1364 25.0527 18.7914 -64.073 GPRESSAVG: 280480 -36.2638 -52.1148 103.638 -10.026 51.6068 -54.0974 29.6384 21.3358 -66.1639 TIMING: 280480 CPU: 850.824, 0.00290045/step Wall: 850.824, 0.00290045/step, 0.176863 hours remaining, 206.644531 MB of memory in use. ENERGY: 280480 726.9610 2068.4853 2001.9419 127.6616 -205994.3646 17551.9400 130.2413 0.0000 34152.9126 -149234.2208 298.2659 -183387.1334 -149138.4112 299.0991 -61.8060 -25.8852 557533.3631 -16.8459 -16.9403 PRESSURE: 280520 56.2457 211.156 -74.9308 118.496 -213.596 -42.6827 -32.0709 30.7485 -98.1296 GPRESSURE: 280520 46.3954 208.413 -19.6159 182.208 -152.77 -32.7627 -105.806 28.4495 -58.84 PRESSAVG: 280520 67.8915 105.187 21.5635 46.4356 -0.321694 -129.212 30.119 -10.1577 -21.4673 GPRESSAVG: 280520 66.8517 100.142 29.5173 47.9581 -4.21585 -122.218 34.3196 -9.65951 -17.0375 TIMING: 280520 CPU: 850.942, 0.00293271/step Wall: 850.942, 0.00293271/step, 0.178797 hours remaining, 206.644531 MB of memory in use. ENERGY: 280520 749.4041 2055.6456 1973.3880 114.4887 -206315.1423 17869.9031 129.7339 0.0000 34148.9802 -149273.5987 298.2315 -183422.5789 -149177.1133 299.1744 -85.1599 -55.0716 557485.6310 15.3675 15.1994 PRESSURE: 280560 123.594 -54.2341 -243.362 -116.708 137.061 -137.456 -90.048 -147.583 105.826 GPRESSURE: 280560 102.557 -11.6356 -189.235 -209.804 117.687 -114.891 -201.838 -139.429 243.406 PRESSAVG: 280560 142.241 92.3505 -31.7216 15.9941 -51.4629 -63.4893 75.2016 -24.6868 19.7192 GPRESSAVG: 280560 139.431 97.1527 -41.7021 10.2133 -45.7338 -73.4322 74.6416 -11.6021 17.676 TIMING: 280560 CPU: 851.058, 0.00291053/step Wall: 851.058, 0.00291053/step, 0.177413 hours remaining, 206.644531 MB of memory in use. ENERGY: 280560 722.4207 2045.6435 2003.5196 117.2815 -206442.1517 18029.6292 121.8471 0.0000 34154.3118 -149247.4984 298.2781 -183401.8101 -149158.3572 299.7374 122.1606 154.5500 556443.7870 36.8324 37.1244 PRESSURE: 280600 26.877 98.253 -109.537 37.3817 -450.401 -38.6485 48.9246 -133.474 -255.651 GPRESSURE: 280600 12.0899 137.411 -85.8623 74.9453 -384.702 -46.9137 9.40274 -155.189 -211.003 PRESSAVG: 280600 34.5884 56.394 -102.504 -5.1145 -28.1728 -126.458 47.159 -189.847 -83.1189 GPRESSAVG: 280600 39.034 50.9003 -93.5889 -1.3999 -32.9336 -115.16 31.6736 -205.258 -81.7674 TIMING: 280600 CPU: 851.174, 0.00288532/step Wall: 851.174, 0.00288532/step, 0.175844 hours remaining, 206.644531 MB of memory in use. ENERGY: 280600 723.2316 2093.3918 1995.5210 123.0659 -205890.2463 17501.4817 120.2219 0.0000 34098.2569 -149235.0757 297.7886 -183333.3326 -149143.3275 298.4127 -226.3916 -194.5385 557302.2364 -25.5678 -25.2223 PRESSURE: 280640 -188.771 136.914 -189.724 51.9741 -278.578 -246.572 38.9435 -260.954 -347.091 GPRESSURE: 280640 -166.282 102.703 -260.257 126.231 -240.206 -277.262 103.005 -258.54 -319.624 PRESSAVG: 280640 117.657 4.43702 -125.919 -64.9751 -42.6288 -74.1695 60.1222 -123.438 -117.446 GPRESSAVG: 280640 118.787 8.58433 -125.845 -57.5058 -39.1181 -79.6272 72.8352 -125.62 -122.656 TIMING: 280640 CPU: 851.29, 0.00292137/step Wall: 851.29, 0.00292137/step, 0.178009 hours remaining, 206.644531 MB of memory in use. ENERGY: 280640 801.2935 2096.8642 1987.1080 121.6170 -206083.4538 17489.4096 116.5255 0.0000 34271.0399 -149199.5961 299.2975 -183470.6360 -149106.7616 299.3898 -271.4801 -242.0375 556678.3887 -14.1393 -14.3292 PRESSURE: 280680 23.2588 -5.52462 -245.967 -59.5045 -152.509 45.9693 -14.9237 21.9525 101.731 GPRESSURE: 280680 3.72459 -19.0231 -203.904 -39.978 -90.4492 24.3679 -10.6269 9.90096 146.994 PRESSAVG: 280680 86.8131 110.406 -188.392 26.7067 -29.0896 -99.6136 43.3707 -124.593 -22.0202 GPRESSAVG: 280680 91.0718 111.962 -192.988 24.4593 -32.2608 -97.2964 38.5457 -125.325 -22.0245 TIMING: 280680 CPU: 851.406, 0.00288313/step Wall: 851.406, 0.00288313/step, 0.175647 hours remaining, 206.644531 MB of memory in use. ENERGY: 280680 727.1792 2126.4101 2002.1545 122.4339 -206246.5013 17739.2245 114.9579 0.0000 34237.6953 -149176.4460 299.0063 -183414.1413 -149078.7368 299.5201 -9.1732 20.0898 556789.8080 11.9011 12.2622 PRESSURE: 280720 123.554 -103.848 64.8679 -73.7761 157.503 -136.77 222.723 -146.551 173.147 GPRESSURE: 280720 150.212 -56.4978 56.4989 -77.6383 188.888 -127.507 218.6 -116.915 211.922 PRESSAVG: 280720 12.3985 -20.8952 -130.557 -31.1589 -13.4195 -7.26343 55.0112 -15.5931 101.847 GPRESSAVG: 280720 -1.36591 -28.6004 -133.103 -30.1951 -6.65637 -7.88478 58.2394 -12.675 109.489 TIMING: 280720 CPU: 851.523, 0.00293248/step Wall: 851.523, 0.00293248/step, 0.17862 hours remaining, 206.644531 MB of memory in use. ENERGY: 280720 758.8617 2039.1353 1974.0767 125.9187 -206463.0099 18105.8778 106.1852 0.0000 34239.8666 -149113.0879 299.0253 -183352.9545 -149010.5968 298.7882 151.4011 183.6740 557280.7523 33.6086 33.8222 PRESSURE: 280760 -70.0649 -10.6365 -176.144 23.028 -266.989 -135.659 -45.0719 -70.4342 224.854 GPRESSURE: 280760 -37.0838 -48.4948 -61.2488 26.1072 -219.547 -122.316 -43.7744 -67.732 239.657 PRESSAVG: 280760 -11.0996 49.2738 -118.062 90.3002 -36.6299 -51.1789 44.613 -26.9994 95.9217 GPRESSAVG: 280760 -5.86009 55.1622 -113.882 82.5957 -33.8966 -43.6918 34.2937 -23.4535 87.8468 TIMING: 280760 CPU: 851.639, 0.00289106/step Wall: 851.639, 0.00289106/step, 0.176066 hours remaining, 206.644531 MB of memory in use. ENERGY: 280760 737.4616 2012.7668 1992.9876 115.4887 -206235.6603 17861.9304 117.9870 0.0000 34224.7943 -149172.2438 298.8936 -183397.0381 -149067.9219 298.4295 -37.3998 -5.6579 558381.0219 16.0641 16.0300 PRESSURE: 280800 -181.334 -131.324 -27.96 -186.893 305.494 27.1323 3.89359 12.1883 -273.992 GPRESSURE: 280800 -175.958 -107.606 -23.484 -191.871 344.684 45.1354 33.8096 25.7244 -231.045 PRESSAVG: 280800 -124.131 -92.9008 -50.8163 -98.7763 71.6082 -50.4522 29.2499 -17.3732 -11.7594 GPRESSAVG: 280800 -122.85 -97.1846 -56.5051 -95.1026 67.2605 -61.5987 36.6736 -11.5603 -9.20814 TIMING: 280800 CPU: 851.755, 0.00289795/step Wall: 851.755, 0.00289794/step, 0.176453 hours remaining, 206.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280800 766.8780 2110.9157 1948.6051 116.8822 -206348.1097 17854.0239 106.3608 0.0000 34173.4497 -149270.9943 298.4452 -183444.4440 -149178.8735 298.9434 -49.9439 -20.7729 557718.4671 -21.4273 -21.5991 PRESSURE: 280840 -241.015 113.812 49.9444 38.1478 48.3579 65.6827 -18.4807 45.3519 -80.0965 GPRESSURE: 280840 -200.651 63.017 175.83 -13.7949 57.936 189.345 -17.2294 21.3764 -35.3624 PRESSAVG: 280840 -80.1715 38.9937 -48.2829 -29.8951 116.296 46.0852 -65.5506 16.6802 -76.5102 GPRESSAVG: 280840 -74.7489 38.5757 -43.1423 -27.3179 112.583 55.0843 -76.4967 10.0665 -79.4755 TIMING: 280840 CPU: 851.87, 0.00288035/step Wall: 851.87, 0.00288035/step, 0.175349 hours remaining, 206.644531 MB of memory in use. ENERGY: 280840 779.1995 2086.5416 1974.0259 104.1435 -206525.2726 17965.4637 113.5809 0.0000 34273.6499 -149228.6676 299.3203 -183502.3175 -149123.0622 298.7986 -90.9180 -59.3591 558472.8500 -13.4620 -13.8804 PRESSURE: 280880 70.8279 -16.3846 328.777 -128.664 -117.174 -104.055 171.614 -127.36 -118.21 GPRESSURE: 280880 41.3717 8.33338 340.304 -103.327 -47.6788 -72.4997 160.025 -144.538 -62.5252 PRESSAVG: 280880 -71.8069 72.5176 212.116 -34.0477 128.796 11.761 93.3035 -9.76558 -61.3183 GPRESSAVG: 280880 -75.9688 78.3185 200.251 -43.7471 127.054 6.37544 114.907 -9.35928 -54.2254 TIMING: 280880 CPU: 851.987, 0.00292587/step Wall: 851.987, 0.00292587/step, 0.178088 hours remaining, 206.644531 MB of memory in use. ENERGY: 280880 718.1488 2054.2289 1982.9620 114.2895 -206372.9737 17853.7691 122.7545 0.0000 34160.8817 -149365.9392 298.3355 -183526.8209 -149261.1757 299.3427 -54.8520 -22.9441 558079.2931 -1.4429 -1.0467 PRESSURE: 280920 -58.6165 167.829 142.873 33.2124 66.2484 -4.70253 76.9944 36.2274 34.3504 GPRESSURE: 280920 4.72944 140.807 141.01 10.6264 63.367 -25.7571 133.62 141.98 70.4563 PRESSAVG: 280920 10.4499 122.23 231.464 -0.479479 -39.7527 -15.514 106.677 -14.2215 6.4398 GPRESSAVG: 280920 17.6912 121.144 235.508 16.2322 -37.9657 -9.63762 102.858 -16.4214 -1.65445 TIMING: 280920 CPU: 852.104, 0.00292329/step Wall: 852.104, 0.00292329/step, 0.177898 hours remaining, 206.644531 MB of memory in use. ENERGY: 280920 730.2410 2102.7192 1984.1995 116.7705 -206591.0621 18016.6795 108.7296 0.0000 34174.8005 -149356.9224 298.4570 -183531.7229 -149258.2814 298.1672 13.9941 46.1842 557763.4992 -7.6210 -7.3097 PRESSURE: 280960 -245.074 86.987 -79.5834 0.96222 201.791 -120.846 9.52084 -59.1647 66.6389 GPRESSURE: 280960 -181.266 39.3084 -61.4228 21.5941 159.592 -204.043 23.442 -57.3383 138.613 PRESSAVG: 280960 -80.5287 145.688 20.11 40.4521 136.91 -54.3664 24.1293 -5.8908 -41.2442 GPRESSAVG: 280960 -86.6019 142.238 30.6933 39.7524 136.539 -59.5135 14.4151 -5.93048 -33.3814 TIMING: 280960 CPU: 852.221, 0.00294016/step Wall: 852.221, 0.00294016/step, 0.178892 hours remaining, 206.644531 MB of memory in use. ENERGY: 280960 734.6217 2061.2271 1969.5874 117.4516 -206545.5130 17938.8981 111.4343 0.0000 34194.8647 -149417.4282 298.6323 -183612.2929 -149318.2146 298.1714 7.7852 38.9796 557234.9706 5.0458 5.5185 PRESSURE: 281000 0.404862 143.147 -73.4532 111.105 -17.7115 -60.4289 92.6214 18.7549 125.87 GPRESSURE: 281000 -4.15794 79.7445 -158.626 136.323 65.2055 -56.4937 167.768 -4.23701 144.227 PRESSAVG: 281000 -148.493 114.68 -124.938 58.6202 61.3458 -36.285 21.4419 48.8886 91.993 GPRESSAVG: 281000 -154.928 113.954 -135.561 44.3612 68.737 -29.5169 26.3527 45.1717 90.1913 TIMING: 281000 CPU: 852.339, 0.00295112/step Wall: 852.339, 0.00295112/step, 0.179526 hours remaining, 206.644531 MB of memory in use. ENERGY: 281000 729.8068 2076.4034 1989.6676 124.3650 -206219.1039 17823.5511 113.8600 0.0000 34032.8734 -149328.5767 297.2175 -183361.4501 -149223.8589 297.7697 36.1878 68.4248 556877.0651 1.6152 1.3335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 281000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 281000 WRITING COORDINATES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 281000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 281040 -133.359 -13.2771 -32.908 2.06039 -348.587 -19.2718 -16.9546 -36.1964 -96.5256 GPRESSURE: 281040 -104.776 -36.3522 2.24206 -70.1056 -284.064 17.4466 20.0951 -86.4402 -83.2444 PRESSAVG: 281040 -12.5148 30.3298 77.8932 20.7826 -13.2996 -194.298 175.228 -170.513 32.8664 GPRESSAVG: 281040 -14.3382 25.7686 79.7949 42.0946 -11.1235 -196.049 164.438 -173.65 33.7352 TIMING: 281040 CPU: 852.475, 0.0033894/step Wall: 852.475, 0.0033894/step, 0.206151 hours remaining, 206.769531 MB of memory in use. ENERGY: 281040 731.0124 2047.3076 1982.7663 113.8867 -206331.5220 17688.0788 124.0914 0.0000 34311.7348 -149332.6440 299.6529 -183644.3788 -149234.1958 298.8180 -192.8242 -157.3614 557376.4831 2.3507 2.7578 PRESSURE: 281080 5.27944 30.6977 -82.7234 48.6543 -352.768 20.5321 -112.189 47.119 -24.1639 GPRESSURE: 281080 33.1733 43.2285 -77.2111 51.2939 -321.173 26.2347 -27.9976 19.4371 11.181 PRESSAVG: 281080 -26.0661 39.7554 51.9116 64.5291 -112.598 -45.9346 21.2511 -50.5618 108.726 GPRESSAVG: 281080 -20.083 38.9894 57.1904 59.0249 -116.102 -47.5315 24.3224 -38.6307 105.294 TIMING: 281080 CPU: 852.592, 0.0029148/step Wall: 852.592, 0.00291481/step, 0.177253 hours remaining, 206.769531 MB of memory in use. ENERGY: 281080 723.1759 2072.3609 1986.3529 125.8855 -206383.0310 17750.4632 120.4905 0.0000 34328.4227 -149275.8796 299.7987 -183604.3023 -149169.3465 298.0291 -123.8841 -92.2730 556961.1268 -9.9796 -10.2971 PRESSURE: 281120 -428.256 -117.962 233.689 -96.2025 -439.418 72.7314 169.852 113.113 -369.348 GPRESSURE: 281120 -369.339 -134.857 185.543 -89.7273 -421.688 131.805 146.526 89.2312 -344.857 PRESSAVG: 281120 81.8873 3.43799 42.4242 14.9142 -72.4599 -23.4917 2.82841 26.0626 -82.6686 GPRESSAVG: 281120 81.5594 9.32361 36.774 7.30172 -74.0145 -14.3605 2.77594 18.3399 -79.5713 TIMING: 281120 CPU: 852.709, 0.0029315/step Wall: 852.709, 0.0029315/step, 0.178235 hours remaining, 206.828125 MB of memory in use. ENERGY: 281120 753.6319 2068.1276 1971.0015 119.3835 -205769.0115 17424.3192 114.7288 0.0000 34014.3563 -149303.4627 297.0558 -183317.8190 -149202.3574 298.0051 -412.3408 -378.6284 558538.7093 -24.4137 -24.0088 PRESSURE: 281160 307.928 -39.3188 98.7047 -38.3562 -100.266 13.1548 25.9565 13.5859 -142.33 GPRESSURE: 281160 302.06 -25.7754 116.525 -96.6226 -24.8851 51.3444 118.793 58.4143 -112.836 PRESSAVG: 281160 119.557 -22.2611 79.7977 -15.3192 -152.543 138.233 17.7326 148.457 -0.419251 GPRESSAVG: 281160 110.926 -22.8911 92.6597 -12.1136 -144.93 122.425 14.6484 156.532 0.218787 TIMING: 281160 CPU: 852.825, 0.00290443/step Wall: 852.825, 0.00290442/step, 0.176557 hours remaining, 206.828125 MB of memory in use. ENERGY: 281160 730.0216 2142.9482 1987.5430 126.1246 -206692.7729 18073.0032 114.0332 0.0000 34154.0603 -149365.0390 298.2759 -183519.0993 -149270.2780 298.0284 21.7774 54.7797 557445.7457 -11.1354 -11.2618 PRESSURE: 281200 56.3603 6.57541 -135.2 -23.9035 -20.8161 -19.2925 -111.834 -28.9414 -45.4644 GPRESSURE: 281200 66.1554 -16.2088 -131.563 -81.1647 -3.18823 19.8017 -129.635 -133.635 24.7831 PRESSAVG: 281200 39.561 -45.7674 45.9365 -54.1966 -44.0155 59.1392 7.29345 54.4629 6.34251 GPRESSAVG: 281200 50.1387 -41.0745 32.8343 -55.4284 -52.2833 66.7445 14.3309 45.2107 4.85456 TIMING: 281200 CPU: 852.94, 0.00287657/step Wall: 852.94, 0.00287657/step, 0.174832 hours remaining, 206.828125 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: 281200 737.5286 2060.5062 1974.2504 112.5513 -206604.6687 18035.1379 108.1102 0.0000 34198.8100 -149377.7740 298.6667 -183576.5841 -149279.2084 297.6770 -3.3067 29.2501 557035.3018 0.6293 0.9033 PRESSURE: 281240 -212.203 109.327 -11.3118 49.4728 32.6322 152.494 62.9101 89.7277 -30.0231 GPRESSURE: 281240 -154.67 151.422 18.2026 3.9087 47.6941 136.572 82.9799 162.017 -7.80447 PRESSAVG: 281240 67.4205 125.493 6.90759 81.903 -14.7277 52.8266 65.5015 18.9983 40.2532 GPRESSAVG: 281240 68.3718 132.878 1.16246 76.8541 -14.5027 45.4457 74.2758 26.0842 39.1046 TIMING: 281240 CPU: 853.056, 0.00290763/step Wall: 853.056, 0.00290763/step, 0.176687 hours remaining, 206.828125 MB of memory in use. ENERGY: 281240 676.6140 2063.3239 1950.4062 126.9722 -206413.9013 17889.0916 113.9726 0.0000 34249.3094 -149344.2113 299.1077 -183593.5208 -149245.1645 298.2548 -69.8645 -38.2602 558113.8893 30.9820 30.9912 PRESSURE: 281280 221.142 39.1718 -40.0171 -80.1512 -25.334 1.02979 -23.709 -43.0435 54.8245 GPRESSURE: 281280 220.074 36.3783 -29.3218 -36.8856 61.8318 49.7062 -69.5139 -74.6703 69.8314 PRESSAVG: 281280 61.4643 61.6238 -29.746 -18.9017 36.5346 97.6447 6.35106 46.1809 -48.4086 GPRESSAVG: 281280 61.2971 49.794 -25.9698 -18.1534 36.0652 103.047 -0.49085 45.3516 -49.7963 TIMING: 281280 CPU: 853.173, 0.00290659/step Wall: 853.173, 0.00290659/step, 0.176592 hours remaining, 206.828125 MB of memory in use. ENERGY: 281280 710.6729 2053.8567 1981.9472 124.8113 -206605.4743 18126.2763 120.8312 0.0000 34125.6352 -149361.4434 298.0277 -183487.0786 -149268.1098 297.8283 83.5443 117.2458 556724.7979 16.5301 15.8553 PRESSURE: 281320 -102.403 196.187 -85.5817 74.6285 -103.34 73.5655 -84.5907 47.6695 41.2564 GPRESSURE: 281320 -37.4264 227.547 -114.49 77.5377 -130.768 114.714 -26.8318 32.7297 91.5155 PRESSAVG: 281320 30.489 174.316 -53.2761 54.293 -54.4337 54.3201 -36.5442 6.5879 10.8197 GPRESSAVG: 281320 30.2945 174.044 -34.7014 57.0872 -55.6014 53.3295 -50.1699 -0.497188 11.6959 TIMING: 281320 CPU: 853.288, 0.00287869/step Wall: 853.288, 0.00287869/step, 0.174864 hours remaining, 206.828125 MB of memory in use. ENERGY: 281320 718.6624 2064.0922 1945.7023 124.8835 -206275.1178 17735.1409 123.2255 0.0000 34151.4411 -149411.9701 298.2530 -183563.4112 -149314.5317 297.8656 -54.8287 -25.5597 557369.4197 -4.3750 -4.5370 PRESSURE: 281360 -121.799 163.876 -73.3351 83.2842 92.4584 -243.129 -27.7729 -209.322 3.67844 GPRESSURE: 281360 -147.36 149.912 -13.7478 123.253 169.488 -232.047 -118.648 -206.76 39.2671 PRESSAVG: 281360 -151.451 94.0337 -81.532 -10.3282 17.0896 -19.7065 -65.7642 -31.4765 127.196 GPRESSAVG: 281360 -155.683 91.3994 -96.925 -10.6402 15.7537 -13.0185 -49.364 -27.7224 131.875 TIMING: 281360 CPU: 853.404, 0.00289393/step Wall: 853.404, 0.00289393/step, 0.175758 hours remaining, 206.828125 MB of memory in use. ENERGY: 281360 703.4509 2048.9635 1968.3943 113.0887 -206427.1360 18017.2761 120.0117 0.0000 34022.0631 -149433.8877 297.1231 -183455.9508 -149337.7230 297.7791 -8.5539 20.4652 556953.5880 -2.3883 -2.6850 PRESSURE: 281400 5.0994 131.282 -12.3455 107.785 454.729 -361.801 55.0402 -260.201 48.6048 GPRESSURE: 281400 2.34436 78.7318 8.38845 164.965 503.967 -368.011 72.2589 -194.642 107.908 PRESSAVG: 281400 3.54881 95.4666 -143.215 38.0798 184.708 -181.89 -74.8522 -108.852 -151.925 GPRESSAVG: 281400 6.63721 107.908 -143.388 30.0239 186.183 -185.39 -72.7026 -105.253 -157.777 TIMING: 281400 CPU: 853.52, 0.00290722/step Wall: 853.52, 0.00290722/step, 0.176533 hours remaining, 206.828125 MB of memory in use. ENERGY: 281400 731.7135 2076.2076 1956.5010 127.1491 -206560.0895 18164.3110 111.2046 0.0000 33852.8915 -149540.1111 295.6457 -183393.0027 -149448.9279 297.5738 169.4778 204.7400 556798.7451 12.1105 11.6812 PRESSURE: 281440 -112.103 5.38464 -112.382 54.2578 -164.167 -9.6961 -32.4602 136.584 171.688 GPRESSURE: 281440 -91.6133 -32.5632 -69.4682 78.3482 -90.4593 -57.6872 -57.2734 137.727 174.295 PRESSAVG: 281440 -125.771 149.421 -25.2968 163.924 141.444 -165.925 34.0899 -33.0612 -20.181 GPRESSAVG: 281440 -127.171 148.258 -33.3257 171.078 140.92 -173.271 43.9005 -32.4857 -17.8271 TIMING: 281440 CPU: 853.637, 0.00292261/step Wall: 853.637, 0.00292261/step, 0.177435 hours remaining, 206.828125 MB of memory in use. ENERGY: 281440 723.7800 2082.4629 1984.6994 114.8854 -206586.7817 17998.6719 122.6712 0.0000 34037.5109 -149522.1000 297.2580 -183559.6109 -149423.4355 295.5009 -34.8604 -2.5926 557583.6530 -1.5026 -1.3595 PRESSURE: 281480 16.2549 -79.4455 -82.7995 -41.6614 -43.6156 -34.8736 41.7409 26.8536 -75.6113 GPRESSURE: 281480 -7.87459 -116.14 -55.1258 -45.6201 -1.49389 5.14298 33.7295 -46.7339 7.18623 PRESSAVG: 281480 5.0261 -58.5747 -93.0996 -8.80999 -85.1547 -59.7912 15.2539 60.2378 97.4319 GPRESSAVG: 281480 7.39833 -67.3516 -88.7957 -1.23248 -85.3499 -47.0735 1.0817 56.0562 95.6379 TIMING: 281480 CPU: 853.754, 0.00292555/step Wall: 853.754, 0.00292555/step, 0.177581 hours remaining, 206.828125 MB of memory in use. ENERGY: 281480 701.2778 2034.6073 1977.2336 119.2652 -206210.9423 17642.1609 107.7556 0.0000 34089.4791 -149539.1628 297.7119 -183628.6418 -149433.8715 297.3651 -34.3240 -0.7274 556913.7222 5.7678 5.8954 PRESSURE: 281520 -380.304 -22.9719 -114.865 -31.8799 -124.13 -193.819 -103.099 -103.54 59.5 GPRESSURE: 281520 -351.884 -29.5852 -82.2664 -82.8315 -95.9125 -218.667 -85.106 -117.519 89.3686 PRESSAVG: 281520 -98.5894 -44.8506 -6.22476 -26.0135 62.9875 -107 76.3222 -32.4096 70.3094 GPRESSAVG: 281520 -99.6616 -47.1294 6.90528 -27.7576 61.3719 -107.431 72.218 -34.5815 70.6677 TIMING: 281520 CPU: 853.87, 0.00290904/step Wall: 853.87, 0.00290905/step, 0.176547 hours remaining, 206.828125 MB of memory in use. ENERGY: 281520 753.2394 2052.7075 1968.2252 113.7943 -206288.7666 17701.7357 110.9613 0.0000 34107.6575 -149480.4457 297.8707 -183588.1032 -149386.1437 298.1342 -148.3111 -119.4759 557743.7428 11.5692 10.7927 PRESSURE: 281560 -98.9349 -43.3569 -56.3061 -66.0191 -42.8257 -27.448 -79.1413 -43.4966 -174.745 GPRESSURE: 281560 -81.2458 19.2721 -131.58 -92.9023 -27.8098 -9.92908 -22.7673 -26.21 -113.185 PRESSAVG: 281560 -13.7303 63.7371 16.8394 34.5584 -27.1795 -74.5329 17.2491 -53.3905 67.503 GPRESSAVG: 281560 -22.5399 69.6787 1.92062 35.9481 -22.1346 -79.0203 21.0624 -48.5067 70.7728 TIMING: 281560 CPU: 853.988, 0.0029498/step Wall: 853.988, 0.0029498/step, 0.178987 hours remaining, 206.828125 MB of memory in use. ENERGY: 281560 751.8610 2097.0111 1980.3724 124.8881 -206631.3486 17955.8691 111.7448 0.0000 34119.0389 -149490.5631 297.9701 -183609.6020 -149403.3841 298.4734 -105.5019 -74.0800 558455.7367 8.8644 8.6994 PRESSURE: 281600 -62.8016 68.4243 -84.9323 33.7295 -84.2612 -197.621 -21.8143 -263.187 -78.4019 GPRESSURE: 281600 0.463317 86.8386 -63.2351 10.2155 -76.1533 -224.089 25.1738 -260.205 -72.3444 PRESSAVG: 281600 17.2824 85.9922 -58.4375 59.1741 -41.9862 -149.192 -57.643 -186.592 19.3208 GPRESSAVG: 281600 27.4799 82.0647 -36.6759 57.5996 -48.6255 -148.086 -68.3788 -181.508 15.432 TIMING: 281600 CPU: 854.105, 0.00291517/step Wall: 854.105, 0.00291517/step, 0.176854 hours remaining, 206.828125 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: 281600 744.8635 2006.0286 1993.8399 109.9206 -206684.2300 17952.6244 116.1798 0.0000 34140.8931 -149619.8802 298.1609 -183760.7733 -149525.2010 297.2324 -75.1549 -49.3448 558368.3381 -1.7943 -1.9045 PRESSURE: 281640 -60.4845 101.618 24.4788 81.4818 8.64367 14.0918 89.9308 -121.956 -26.031 GPRESSURE: 281640 4.06295 -17.6086 5.83477 81.8549 -15.4013 -58.8576 44.6432 -47.3488 28.26 PRESSAVG: 281640 28.2802 43.9478 -18.2304 13.394 84.6775 -73.9397 61.9878 -178.038 -18.4357 GPRESSAVG: 281640 24.9711 39.9817 -37.599 12.0534 85.8783 -73.6372 67.0472 -188.849 -16.6196 TIMING: 281640 CPU: 854.223, 0.00294427/step Wall: 854.223, 0.00294427/step, 0.178586 hours remaining, 206.828125 MB of memory in use. ENERGY: 281640 723.5589 2080.1248 1948.0848 118.0477 -206423.5852 17859.4744 119.4259 0.0000 34079.5632 -149495.3055 297.6253 -183574.8687 -149402.4016 297.4788 -25.9572 5.6406 558223.7698 31.5073 31.4099 PRESSURE: 281680 78.7811 4.88967 82.5381 -49.2621 -57.9721 -41.0164 40.0844 -170.781 -493.718 GPRESSURE: 281680 104.629 132.654 14.411 -90.9863 -49.3635 -6.30817 71.8241 -200.447 -435.27 PRESSAVG: 281680 6.12119 26.2425 72.8624 -15.1576 -17.327 106.902 86.852 -46.0412 -7.17894 GPRESSAVG: 281680 6.87593 39.2365 80.6874 -27.1417 -20.1528 106.929 90.8717 -43.2084 -4.39188 TIMING: 281680 CPU: 854.34, 0.00293407/step Wall: 854.34, 0.00293407/step, 0.177935 hours remaining, 206.828125 MB of memory in use. ENERGY: 281680 705.2046 2065.7410 1949.4584 113.0586 -206209.3883 17628.1148 105.3475 0.0000 34107.4898 -149534.9737 297.8692 -183642.4635 -149445.7202 297.6735 -157.6364 -126.6685 557969.0342 -6.1283 -5.8896 PRESSURE: 281720 -97.2959 -126.247 -14.8729 -158.08 93.9716 157.048 -80.4627 148.22 -101.373 GPRESSURE: 281720 -39.1297 -107.196 -16.9336 -212.228 118.087 127.661 8.52768 124.655 -83.0482 PRESSAVG: 281720 -21.12 58.8752 48.8355 28.8743 72.1958 124.071 -16.3528 71.1916 -31.3771 GPRESSAVG: 281720 -18.2352 52.6136 43.0017 43.1373 70.4776 125.431 -8.62415 70.2291 -34.1857 TIMING: 281720 CPU: 854.456, 0.00291094/step Wall: 854.456, 0.00291094/step, 0.1765 hours remaining, 206.828125 MB of memory in use. ENERGY: 281720 707.8110 2049.0602 1989.3217 114.9966 -206414.7783 17838.5301 114.7381 0.0000 34143.1980 -149457.1226 298.1810 -183600.3206 -149358.5656 297.7120 -34.8991 -1.3637 556967.2975 6.5662 6.0189 PRESSURE: 281760 -79.0245 25.1057 -20.8637 12.7854 -9.25053 214.824 -48.0012 169.984 118.175 GPRESSURE: 281760 -14.1094 21.261 -37.5098 -8.4615 7.14686 196.146 -36.0706 164.65 122.43 PRESSAVG: 281760 -38.6399 -113.83 114.811 -140.267 -29.5981 122.304 63.0378 96.7354 117.09 GPRESSAVG: 281760 -40.2776 -109.359 117.189 -149.917 -25.2757 119.77 56.9779 112.083 115.694 TIMING: 281760 CPU: 854.574, 0.00294037/step Wall: 854.574, 0.00294037/step, 0.178252 hours remaining, 206.828125 MB of memory in use. ENERGY: 281760 750.9985 2035.8506 1967.1394 110.4508 -206468.2587 17852.2948 119.1068 0.0000 34199.5450 -149432.8727 298.6731 -183632.4177 -149330.8103 298.8990 9.9665 38.4891 556784.4144 16.2840 16.7135 PRESSURE: 281800 101.9 -8.28165 -50.7207 -52.9226 46.4051 55.3488 -84.9161 73.5732 311.743 GPRESSURE: 281800 90.5151 -86.4752 -34.4168 -58.6681 62.1971 46.6878 -58.7578 124.544 405.459 PRESSAVG: 281800 122.796 -13.0199 -18.3019 -35.2988 -85.4047 163.353 -47.8338 131.037 109.116 GPRESSAVG: 281800 118.54 -15.7281 -19.6929 -32.7284 -84.3067 170.656 -50.4982 119.169 112.141 TIMING: 281800 CPU: 854.691, 0.0029265/step Wall: 854.691, 0.0029265/step, 0.177378 hours remaining, 206.828125 MB of memory in use. ENERGY: 281800 712.8013 2048.0906 1969.8236 105.1835 -206761.9338 18092.2944 112.1798 0.0000 34290.9671 -149430.5934 299.4715 -183721.5606 -149339.0094 299.4339 153.3495 186.0570 555596.8404 48.8360 48.7915 PRESSURE: 281840 -48.3959 -9.5692 40.245 -43.8361 115.2 -136.495 52.5812 -57.2122 -296.548 GPRESSURE: 281840 -22.4673 36.8579 -9.4568 -39.8027 101.161 -117.43 2.70949 -39.0765 -226.318 PRESSAVG: 281840 5.52838 71.553 -27.822 28.3964 -146.522 -41.7743 -43.2711 23.7299 37.5264 GPRESSAVG: 281840 3.62076 71.0435 -31.1276 34.1789 -140.262 -55.2002 -41.7353 31.3702 31.6102 TIMING: 281840 CPU: 854.808, 0.00293168/step Wall: 854.808, 0.00293168/step, 0.17766 hours remaining, 206.828125 MB of memory in use. ENERGY: 281840 742.8113 2094.8884 1995.7804 114.6321 -206505.3064 17892.2180 120.2296 0.0000 34076.6286 -149468.1181 297.5997 -183544.7466 -149377.0178 298.5252 -76.5815 -49.2083 557004.4705 -34.4889 -35.0104 PRESSURE: 281880 300.688 -66.7138 -84.4556 -46.7769 90.6424 153.114 -81.0801 206.788 194.049 GPRESSURE: 281880 344.751 -122.555 -49.5772 38.6146 135.761 75.857 -120.568 261.812 207.205 PRESSAVG: 281880 137.663 27.322 -26.2983 29.5998 -37.1708 39.1174 -16.9328 102.282 -84.0315 GPRESSAVG: 281880 142.217 20.6426 -19.1971 27.1358 -40.5043 47.3862 -21.4349 93.7405 -84.106 TIMING: 281880 CPU: 854.927, 0.00296021/step Wall: 854.927, 0.00296021/step, 0.179356 hours remaining, 206.828125 MB of memory in use. ENERGY: 281880 705.9030 2042.0961 1946.0177 109.4331 -206755.5389 18183.0707 115.3496 0.0000 34073.9504 -149579.7182 297.5763 -183653.6686 -149482.9758 297.6636 195.1263 229.2390 556573.0735 5.4870 5.8690 PRESSURE: 281920 -52.0177 329.377 60.9643 281.337 80.7753 134.231 4.2672 182.329 -25.0126 GPRESSURE: 281920 -11.0104 273.82 -14.9099 276.115 94.7557 89.9481 43.1693 191.055 14.3577 PRESSAVG: 281920 138.521 77.0631 -52.082 67.3892 5.60883 39.1042 -79.7488 92.0041 51.2075 GPRESSAVG: 281920 138.064 84.2799 -52.2851 64.3701 5.46719 40.0926 -80.6406 85.4172 50.5044 TIMING: 281920 CPU: 855.044, 0.00294272/step Wall: 855.044, 0.00294272/step, 0.178264 hours remaining, 206.828125 MB of memory in use. ENERGY: 281920 730.5783 2050.4628 1984.7998 116.3676 -206728.2159 17995.5637 117.2881 0.0000 34081.8735 -149651.2821 297.6455 -183733.1556 -149563.8833 297.3037 1.2483 32.7010 557442.9696 65.1124 64.6786 PRESSURE: 281960 -115.672 67.5067 -72.6621 -21.7654 -50.3014 18.532 -24.4793 69.938 49.5267 GPRESSURE: 281960 -51.5696 107.957 -10.0778 -71.9479 0.655623 112.788 -4.53275 4.96634 38.4309 PRESSAVG: 281960 -112.535 153.076 44.0576 72.9634 -117.728 -82.8204 30.0189 -32.5479 -17.4039 GPRESSAVG: 281960 -114.737 156.782 40.5372 73.3072 -119.681 -80.8451 30.8084 -39.2141 -12.7289 TIMING: 281960 CPU: 855.162, 0.00293196/step Wall: 855.162, 0.00293196/step, 0.177579 hours remaining, 206.828125 MB of memory in use. ENERGY: 281960 696.6132 2087.4670 1983.5854 118.1711 -206497.7243 17878.9875 117.5685 0.0000 33907.8440 -149707.4877 296.1256 -183615.3317 -149607.3016 296.5297 -38.8155 -4.1610 556888.1567 -82.5558 -82.3824 PRESSURE: 282000 -94.3643 107.259 117.287 51.0745 32.0866 -53.5789 216.209 -18.0491 -340.243 GPRESSURE: 282000 -43.112 40.9818 86.6085 2.25589 25.3823 -92.3183 136.281 12.4301 -282.334 PRESSAVG: 282000 -70.1196 100.376 -58.6025 23.5824 55.4085 -54.9824 26.3531 -14.0419 -15.1729 GPRESSAVG: 282000 -69.1135 93.1375 -51.3837 28.3495 55.5515 -65.3561 28.8531 3.6686 -16.5384 TIMING: 282000 CPU: 855.281, 0.00297575/step Wall: 855.281, 0.00297575/step, 0.180198 hours remaining, 206.828125 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: 282000 733.4164 2002.7138 1980.1086 116.2475 -206521.0323 17671.5712 114.9427 0.0000 34185.1710 -149716.8611 298.5476 -183902.0321 -149622.4169 297.3518 -134.1735 -100.0211 555897.6893 -9.9613 -10.0335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 282000 WRITING VELOCITIES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 282000 WRITING COORDINATES TO RESTART FILE AT STEP 282000 FINISHED WRITING RESTART COORDINATES PRESSURE: 282040 -146.585 5.30796 131.643 -22.1606 -92.589 39.6751 167.42 89.059 -198.828 GPRESSURE: 282040 -118.175 66.2732 168.541 34.5274 0.0189547 119.872 159.849 139.193 -220.842 PRESSAVG: 282040 47.734 31.8455 11.9508 0.410007 12.994 -118.831 80.4091 -81.7204 -58.2647 GPRESSAVG: 282040 50.282 29.5025 -3.61569 7.31153 17.4117 -121.912 84.2901 -76.4471 -66.6653 TIMING: 282040 CPU: 855.459, 0.00445212/step Wall: 855.459, 0.00445212/step, 0.269551 hours remaining, 206.828125 MB of memory in use. ENERGY: 282040 763.7634 1998.4838 1971.8123 108.3054 -206514.3753 17740.8905 109.9238 0.0000 34168.3899 -149652.8062 298.4010 -183821.1961 -149554.8159 297.8266 -146.0005 -112.9994 555896.5500 0.8211 0.3428 PRESSURE: 282080 87.3918 49.3079 78.2017 -45.8241 -13.4332 -28.1789 -10.7097 -12.9157 -130.982 GPRESSURE: 282080 80.6675 8.48379 44.1933 -55.2817 18.9485 -52.4823 -39.6721 -5.98897 -52.0655 PRESSAVG: 282080 -10.4099 39.9257 69.9277 -23.7633 74.4213 0.200914 31.8462 48.5146 25.7698 GPRESSAVG: 282080 -10.24 54.7266 77.0103 -33.593 65.6949 5.39932 21.6171 42.2569 34.4987 TIMING: 282080 CPU: 855.576, 0.00293854/step Wall: 855.576, 0.00293855/step, 0.17788 hours remaining, 206.828125 MB of memory in use. ENERGY: 282080 736.3092 2034.6602 2000.1838 125.2588 -206407.3955 17842.0537 119.0071 0.0000 33922.2248 -149627.6979 296.2512 -183549.9227 -149533.0934 296.5085 -19.0077 15.8502 556161.4988 29.9271 29.9845 PRESSURE: 282120 -270.506 170.352 -48.7319 57.9809 -185.433 -181.709 -191.52 -169.806 -35.9779 GPRESSURE: 282120 -210.533 154.826 44.5702 59.0577 -111.406 -143.545 -217.397 -128.531 -91.5446 PRESSAVG: 282120 88.2263 157.91 43.9534 40.5215 -31.2429 -49.5726 -66.8071 -51.6925 -13.1727 GPRESSAVG: 282120 85.5061 152.224 39.5068 35.0072 -31.2898 -40.046 -62.397 -57.6998 -12.0963 TIMING: 282120 CPU: 855.694, 0.00293942/step Wall: 855.694, 0.00293942/step, 0.1779 hours remaining, 206.828125 MB of memory in use. ENERGY: 282120 714.9761 2011.5561 1972.0141 120.5641 -206219.4801 17648.1601 111.8730 0.0000 34057.8033 -149582.5333 297.4353 -183640.3366 -149485.4791 296.9556 -163.9723 -137.8281 556092.1369 14.6036 14.0400 PRESSURE: 282160 -83.8588 31.5526 125.497 -13.6331 128.517 -229.601 -45.9892 -138.318 -121.854 GPRESSURE: 282160 -102.445 106.671 69.8699 -60.6256 200.334 -282.657 -28.152 -94.4401 -86.8852 PRESSAVG: 282160 -165.032 47.6151 72.4445 -31.3901 147.516 -67.0225 -94.962 -7.8406 -99.8575 GPRESSAVG: 282160 -166.684 41.429 81.9868 -26.6913 148.342 -77.2623 -93.4084 -1.34268 -99.03 TIMING: 282160 CPU: 855.812, 0.00295389/step Wall: 855.812, 0.0029539/step, 0.178744 hours remaining, 206.828125 MB of memory in use. ENERGY: 282160 732.9034 2055.3586 1965.6783 114.0719 -206493.1273 17827.7273 108.9461 0.0000 34161.6073 -149526.8344 298.3418 -183688.4417 -149436.3214 297.4839 -25.7317 3.6678 555836.6757 -39.1247 -39.1239 PRESSURE: 282200 73.8943 -121.364 78.9016 -136.203 104.187 -48.4838 -30.0394 -42.227 62.569 GPRESSURE: 282200 164.389 -108.971 76.1659 -63.8334 143.55 -101.878 -138.372 46.7312 32.9233 PRESSAVG: 282200 -22.0225 -18.9555 96.7991 -35.6678 135.696 0.384489 -38.6131 68.2976 -114.681 GPRESSAVG: 282200 -17.3039 -24.1032 87.3425 -26.72 139.249 -1.6133 -39.586 72.6886 -122.054 TIMING: 282200 CPU: 855.93, 0.00295279/step Wall: 855.93, 0.00295279/step, 0.178644 hours remaining, 206.828125 MB of memory in use. ENERGY: 282200 736.0808 2055.2041 1979.8012 116.2449 -206505.4241 18107.1731 112.1919 0.0000 33848.2851 -149550.4431 295.6055 -183398.7281 -149456.6089 297.7184 80.2166 113.6205 556156.6148 -0.3359 -0.0363 PRESSURE: 282240 -222.484 1.29437 35.3721 -21.3807 51.4157 93.679 51.5543 -29.7994 -299.158 GPRESSURE: 282240 -211.097 46.2238 51.9373 -93.3783 95.4886 31.9904 48.8042 -10.486 -246.952 PRESSAVG: 282240 -4.38023 -8.79571 66.6159 -34.9715 129.827 178.7 9.34929 115.274 -174.678 GPRESSAVG: 282240 -9.45725 -11.0721 74.5855 -40.4477 131.787 196.415 12.2789 102.592 -173.526 TIMING: 282240 CPU: 856.05, 0.00298532/step Wall: 856.05, 0.00298532/step, 0.180578 hours remaining, 206.828125 MB of memory in use. ENERGY: 282240 756.9455 2031.1244 1962.8611 112.8986 -206208.7106 17730.0892 109.7727 0.0000 34030.4690 -149474.5501 297.1965 -183505.0191 -149380.9849 297.2883 -156.7423 -120.8536 556933.4934 -16.4102 -17.0657 PRESSURE: 282280 -103.483 209.91 32.0339 207.523 139.176 204.699 118.925 105.198 -295.931 GPRESSURE: 282280 -4.19246 221.681 -49.276 196.931 164.189 210.807 114.992 67.6534 -326.03 PRESSAVG: 282280 15.8509 -40.2296 -50.0859 -55.7741 121.989 179.702 9.01485 54.8987 -202.052 GPRESSAVG: 282280 17.0672 -37.0459 -58.7423 -49.3782 115.379 165.34 10.2792 64.3246 -197.803 TIMING: 282280 CPU: 856.169, 0.00299519/step Wall: 856.169, 0.00299519/step, 0.181143 hours remaining, 206.886719 MB of memory in use. ENERGY: 282280 715.7992 2035.7287 2004.5041 119.7790 -206402.6666 17758.0449 120.0293 0.0000 34134.5782 -149514.2032 298.1058 -183648.7814 -149409.0878 298.0992 -86.7457 -55.3444 557236.8898 -21.4039 -21.7857 PRESSURE: 282320 -56.3275 16.8137 -172.103 51.5176 274.791 257.1 -119.472 197.454 -133.827 GPRESSURE: 282320 22.7999 -37.0652 -171.085 116.83 227.895 258.528 -18.762 235.68 -73.5672 PRESSAVG: 282320 -0.631083 -7.96964 -15.958 11.1133 104.348 195.393 76.2497 104.097 -82.5986 GPRESSAVG: 282320 -0.0101945 0.467048 -9.34403 2.38369 103.632 202.16 77.6469 97.8894 -83.2861 TIMING: 282320 CPU: 856.286, 0.00292499/step Wall: 856.286, 0.00292499/step, 0.176864 hours remaining, 206.886719 MB of memory in use. ENERGY: 282320 740.8334 2061.1411 1974.2480 117.8973 -206340.8846 17851.7063 111.9232 0.0000 33971.6753 -149511.4599 296.6831 -183483.1352 -149413.4924 298.0730 28.2124 59.0424 556609.6202 7.0393 6.7785 PRESSURE: 282360 -119.414 -110.342 -77.602 -34.6009 127.957 275.61 -0.452644 370.48 120.959 GPRESSURE: 282360 -76.1646 -51.4909 -191.624 1.28373 148.486 235.545 7.81688 356.898 152.648 PRESSAVG: 282360 -91.4233 -86.1525 -14.793 -28.4348 2.14457 112.379 33.581 150.145 78.4978 GPRESSAVG: 282360 -92.3943 -92.7026 -13.5021 -29.383 7.19829 106.145 24.5655 150.457 74.7174 TIMING: 282360 CPU: 856.405, 0.00297092/step Wall: 856.405, 0.00297092/step, 0.179609 hours remaining, 206.886719 MB of memory in use. ENERGY: 282360 716.0734 2094.0029 2004.8577 114.4886 -206430.1075 17912.4889 118.5752 0.0000 33974.4243 -149495.1964 296.7071 -183469.6207 -149399.3726 297.4941 43.1673 74.9895 556481.0749 -3.5936 -3.4929 PRESSURE: 282400 74.7629 -134.497 24.0467 -68.9237 -128.722 19.8885 53.5984 73.1319 223.583 GPRESSURE: 282400 127.588 -137.721 -24.8103 -176.913 -102.11 61.2639 82.2101 51.5794 249.204 PRESSAVG: 282400 2.07211 -131.601 -47.584 -58.1711 -56.2559 125.267 2.75988 200.228 16.4958 GPRESSAVG: 282400 -2.02859 -130.763 -51.7324 -58.8923 -55.0529 118.817 10.3561 206.228 18.4861 TIMING: 282400 CPU: 856.524, 0.00297313/step Wall: 856.524, 0.00297313/step, 0.179709 hours remaining, 206.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 282400 737.6206 2065.3142 1990.0963 126.7707 -206546.9600 18032.5305 120.9167 0.0000 34045.8017 -149427.9093 297.3305 -183473.7110 -149336.7778 297.2040 56.5414 91.5606 557045.5782 -12.5627 -12.8651 PRESSURE: 282440 -11.1543 202.121 140.017 178.426 -29.3476 15.0356 99.1937 -34.1797 219.179 GPRESSURE: 282440 6.62174 218.666 151.178 242.354 -13.9135 47.358 107.375 -44.861 276.422 PRESSAVG: 282440 55.1635 79.9221 129.217 103.205 -105.156 46.606 133.341 43.0993 96.0117 GPRESSAVG: 282440 56.0298 85.7849 118.509 103.907 -102.356 48.0238 128.66 46.0612 93.3149 TIMING: 282440 CPU: 856.642, 0.00293774/step Wall: 856.642, 0.00293774/step, 0.177538 hours remaining, 206.886719 MB of memory in use. ENERGY: 282440 718.6973 2095.0343 1984.9151 111.7556 -206219.6502 17833.5109 125.8500 0.0000 33997.2615 -149352.6254 296.9065 -183349.8870 -149265.1088 297.9636 59.5590 89.7102 555980.5544 15.3398 15.6629 PRESSURE: 282480 -162.989 77.2941 189.674 16.3066 -59.4935 126.332 55.9848 -19.83 -125.882 GPRESSURE: 282480 -125.494 104.405 131.148 -29.5057 -31.1598 153.835 94.0058 -59.3456 -95.8339 PRESSAVG: 282480 -66.031 60.4189 215.986 19.3721 -57.1961 95.5429 123.181 -11.9024 123.295 GPRESSAVG: 282480 -63.1009 55.3306 228.314 23.0725 -61.5445 97.868 118.18 -19.2157 122.432 TIMING: 282480 CPU: 856.761, 0.00298622/step Wall: 856.761, 0.00298622/step, 0.180434 hours remaining, 206.886719 MB of memory in use. ENERGY: 282480 750.3387 2072.0490 1973.6856 116.9515 -206140.7010 17761.8761 120.3917 0.0000 33989.3658 -149356.0426 296.8376 -183345.4084 -149267.7611 297.8499 -116.1214 -84.1626 556711.3982 0.0228 -0.7377 PRESSURE: 282520 -58.8928 3.86214 254.722 -81.1593 -11.1387 65.0765 99.586 -49.8266 80.3497 GPRESSURE: 282520 -10.1526 53.559 133.913 -123.132 4.12203 -32.573 135.211 -92.3435 124.915 PRESSAVG: 282520 -26.9824 36.163 214.223 -50.2024 -82.6368 63.4996 72.1232 -56.8005 25.0767 GPRESSAVG: 282520 -24.6334 36.9353 208.878 -52.8097 -76.9179 61.7863 77.121 -53.6644 18.4062 TIMING: 282520 CPU: 856.882, 0.0030127/step Wall: 856.882, 0.0030127/step, 0.182001 hours remaining, 206.886719 MB of memory in use. ENERGY: 282520 732.2614 2072.8814 1978.7624 117.1582 -206411.1055 17897.6623 111.1790 0.0000 34158.6519 -149342.5490 298.3160 -183501.2008 -149243.9741 298.7113 3.4394 39.6282 556799.6155 -28.1808 -27.7150 PRESSURE: 282560 -203.059 112.952 188.774 61.4126 199.575 131.042 99.3549 12.6302 286.859 GPRESSURE: 282560 -137.304 143.566 153.329 9.87771 226.426 143.115 120.615 27.7474 298.497 PRESSAVG: 282560 -127.337 70.8712 164.157 4.75049 -2.23022 91.8407 40.75 -45.8255 44.6094 GPRESSAVG: 282560 -131.117 77.4367 167.79 -1.66925 -6.40298 89.0064 36.1886 -51.6626 52.4814 TIMING: 282560 CPU: 857, 0.00295047/step Wall: 857, 0.00295047/step, 0.178208 hours remaining, 206.886719 MB of memory in use. ENERGY: 282560 764.5721 2039.9005 1996.9183 106.8182 -206610.7581 18075.0100 114.0062 0.0000 34217.0198 -149296.5131 298.8257 -183513.5328 -149200.7611 298.3759 94.4587 129.2063 556955.7972 -28.3192 -28.3463 PRESSURE: 282600 114.023 155.073 88.5948 154.422 113.601 13.8059 45.7171 -31.6441 118.372 GPRESSURE: 282600 196.211 238.272 39.6859 134.76 111.139 62.1781 36.1822 -75.7702 148.503 PRESSAVG: 282600 14.1079 153.148 104.188 126.903 32.9559 75.6194 38.5688 -7.52506 74.3846 GPRESSAVG: 282600 17.4578 142.675 99.3222 132.311 28.2332 81.4378 45.5709 -4.55816 75.6096 TIMING: 282600 CPU: 857.117, 0.00293037/step Wall: 857.117, 0.00293037/step, 0.176962 hours remaining, 206.886719 MB of memory in use. ENERGY: 282600 708.1014 2082.8597 1990.8393 130.4906 -206576.4760 18087.4364 112.4415 0.0000 34180.1913 -149284.1157 298.5041 -183464.3070 -149196.2419 298.5278 115.3321 151.9509 557070.2969 40.4828 40.4335 PRESSURE: 282640 -67.3431 -136.469 50.5156 -95.7572 258.555 113.481 31.2435 193.06 43.1997 GPRESSURE: 282640 -24.5332 -74.9855 64.1138 -172.107 287.127 140.006 65.3752 206.041 66.8881 PRESSAVG: 282640 38.7496 5.4079 105.427 35.7338 41.9023 16.8708 77.1311 32.1509 -127.926 GPRESSAVG: 282640 34.2107 10.614 114.75 37.3226 44.2412 11.0476 65.6609 36.7073 -125.657 TIMING: 282640 CPU: 857.233, 0.00291213/step Wall: 857.233, 0.00291213/step, 0.175828 hours remaining, 206.886719 MB of memory in use. ENERGY: 282640 725.0065 2041.1183 1959.7857 108.3595 -206210.2652 17904.0179 114.5570 0.0000 33939.9476 -149417.4727 296.4060 -183357.4202 -149327.2810 297.8055 78.1373 109.8275 557150.9755 -15.7579 -15.7351 PRESSURE: 282680 -1.5954 -69.3376 149.94 -49.7493 170.629 51.4377 107.196 86.507 -175.422 GPRESSURE: 282680 76.7856 -63.8216 22.4257 -66.7926 179.97 62.8439 153.619 107.737 -161.084 PRESSAVG: 282680 -58.0842 54.8217 -10.0709 85.5801 218.603 11.566 -36.5774 90.6902 -133.012 GPRESSAVG: 282680 -58.6669 54.6112 -11.2076 83.1153 215.461 12.1679 -28.8829 92.5891 -130.555 TIMING: 282680 CPU: 857.35, 0.00290465/step Wall: 857.35, 0.00290465/step, 0.175344 hours remaining, 206.886719 MB of memory in use. ENERGY: 282680 736.8591 2043.7530 1972.0295 107.7638 -206346.0900 17941.3539 128.1145 0.0000 34009.8756 -149406.3406 297.0167 -183416.2162 -149312.0319 296.6188 -2.1295 31.8904 556666.4792 9.1691 8.7462 PRESSURE: 282720 -100.142 141.498 -36.2439 139.646 70.2114 -118.209 -81.1157 -94.2745 -106.457 GPRESSURE: 282720 -78.5519 9.89584 -38.5226 206.533 134.206 -147.645 -75.3119 -118.417 -110.567 PRESSAVG: 282720 63.6318 -30.0335 46.3106 -19.8208 -6.537 58.7664 -11.9278 95.4219 -18.0734 GPRESSAVG: 282720 62.3254 -31.2779 54.7719 -11.9367 0.286464 57.6553 -12.462 92.4039 -25.1722 TIMING: 282720 CPU: 857.467, 0.00292872/step Wall: 857.467, 0.00292872/step, 0.176765 hours remaining, 206.886719 MB of memory in use. ENERGY: 282720 737.3925 2011.6057 1965.0844 101.7439 -206649.3598 18006.4728 120.4170 0.0000 34249.2529 -149457.3906 299.1072 -183706.6435 -149359.4212 297.0905 -45.4626 -18.3044 556601.5401 13.0071 12.4799 PRESSURE: 282760 338.223 28.2767 -108.224 21.7897 251.096 -229.348 -82.1305 -211.169 179.032 GPRESSURE: 282760 420.801 -18.7966 -108.869 -31.8236 220.271 -318.177 -35.1916 -193.024 229.468 PRESSAVG: 282760 -19.3193 -20.7177 31.1374 -23.593 114.716 -102.765 34.5667 -79.9656 -134.022 GPRESSAVG: 282760 -15.3623 -20.6758 18.2051 -29.2865 106.767 -100.658 45.2232 -75.5219 -129.004 TIMING: 282760 CPU: 857.585, 0.0029482/step Wall: 857.585, 0.0029482/step, 0.177907 hours remaining, 206.886719 MB of memory in use. ENERGY: 282760 740.3741 2044.5124 1963.6981 112.4666 -207047.1062 18535.1564 113.8004 0.0000 34187.6456 -149349.4526 298.5692 -183537.0982 -149250.4252 297.8334 256.1169 290.1804 557054.7221 -12.8753 -12.5331 PRESSURE: 282800 -99.6049 -40.6613 -73.951 -5.83198 -103.406 165.726 -124.891 185.273 12.5991 GPRESSURE: 282800 -130.531 -10.9892 -34.6064 -46.2191 -7.18688 80.2746 -149.522 106.494 49.8547 PRESSAVG: 282800 39.4173 -49.7028 -74.5243 -48.856 -39.5862 6.1639 -85.5265 -0.198869 62.0148 GPRESSAVG: 282800 36.3166 -47.3057 -67.0041 -53.9861 -31.6047 10.6216 -92.7844 -4.41205 58.2427 TIMING: 282800 CPU: 857.703, 0.0029705/step Wall: 857.703, 0.0029705/step, 0.17922 hours remaining, 206.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 282800 729.0962 2078.6891 1956.6129 117.7986 -206255.9224 17901.7364 112.4847 0.0000 33921.5400 -149437.9644 296.2452 -183359.5045 -149340.6553 297.4024 -63.4704 -29.2878 556937.2622 20.6153 20.9849 PRESSURE: 282840 -22.5007 59.9434 109.91 115.3 -77.461 -76.7402 42.9444 -9.88902 66.0803 GPRESSURE: 282840 1.67823 35.9951 156.352 69.0125 -61.3041 0.406891 36.9047 -37.7916 132.236 PRESSAVG: 282840 -98.5964 -0.447768 24.1637 49.1272 11.483 -65.4006 -47.0644 -7.67557 -23.9961 GPRESSAVG: 282840 -92.8754 -3.63925 24.0281 49.1937 5.34457 -70.2549 -52.8473 -5.45879 -23.761 TIMING: 282840 CPU: 857.821, 0.00292977/step Wall: 857.821, 0.00292977/step, 0.17673 hours remaining, 206.886719 MB of memory in use. ENERGY: 282840 731.6061 2032.8615 1986.2766 112.1492 -206529.9137 17922.5943 109.4268 0.0000 34092.3807 -149542.6185 297.7372 -183634.9992 -149442.4441 296.4741 -11.2938 24.2032 557069.1363 -37.0365 -37.0973 PRESSURE: 282880 -78.7333 -80.9132 114.161 -1.05363 200.858 -18.2528 86.5351 103.024 -126.08 GPRESSURE: 282880 -40.1649 -36.3574 100.039 6.55527 241.948 -24.9262 42.6823 90.6362 -109.476 PRESSAVG: 282880 92.5125 -5.5005 136.149 66.1254 -170.798 -20.8508 63.7906 72.1562 69.7845 GPRESSAVG: 282880 91.7976 -4.08288 135.002 74.2519 -169.829 -23.389 67.5934 69.9207 70.0304 TIMING: 282880 CPU: 857.937, 0.00291847/step Wall: 857.937, 0.00291847/step, 0.176016 hours remaining, 206.886719 MB of memory in use. ENERGY: 282880 711.5746 2036.3388 1972.5997 109.0066 -206499.4186 17813.3054 106.0833 0.0000 34315.4412 -149435.0688 299.6853 -183750.5100 -149330.7053 297.7773 -1.3183 30.7693 557002.3815 -2.8335 -2.6669 PRESSURE: 282920 -73.8749 -13.0388 -123.376 69.3387 118.327 -96.4314 -182.326 121.852 42.2698 GPRESSURE: 282920 -36.6187 -88.3974 -230.766 59.9476 177.788 -1.49827 -123.154 -26.3813 43.7243 PRESSAVG: 282920 -13.1392 1.06743 -51.9859 84.5954 135.78 -117.65 -76.1582 45.2689 10.0302 GPRESSAVG: 282920 -15.213 2.79894 -60.8138 78.8393 133.304 -114.223 -63.4909 38.9496 14.3198 TIMING: 282920 CPU: 858.054, 0.00292367/step Wall: 858.054, 0.00292367/step, 0.176297 hours remaining, 206.886719 MB of memory in use. ENERGY: 282920 742.9440 2042.9210 1955.9105 102.9373 -206525.4806 17956.7191 110.3933 0.0000 34213.0016 -149400.6538 298.7907 -183613.6554 -149307.3137 298.3715 28.9074 61.6311 556990.8057 44.2236 44.1371 PRESSURE: 282960 -225.558 -64.1346 43.7009 -1.3579 -51.9501 -122.766 -24.2458 35.9765 263.88 GPRESSURE: 282960 -193.261 -103.799 118.181 54.0863 -18.7766 -55.2613 -114.395 14.8005 324.129 PRESSAVG: 282960 -164.073 -87.327 32.6259 -19.2877 43.6139 -152.541 -53.9366 55.0402 113.089 GPRESSAVG: 282960 -162.057 -87.5116 36.306 -17.3923 43.8757 -147.505 -60.7326 54.1465 109.818 TIMING: 282960 CPU: 858.171, 0.00291454/step Wall: 858.171, 0.00291454/step, 0.175714 hours remaining, 206.886719 MB of memory in use. ENERGY: 282960 723.8541 2032.4888 1968.0872 105.0937 -206407.4232 18014.6908 114.9631 0.0000 34061.8400 -149386.4056 297.4705 -183448.2456 -149289.0027 298.0516 -4.5427 37.3637 556981.6395 -2.4569 -2.7877 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 283000 WRITING COORDINATES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART COORDINATES PRESSURE: 283000 -287.298 -52.4341 -37.1938 -3.72914 -26.2645 -72.9484 -104.234 -87.6096 64.3695 GPRESSURE: 283000 -233.238 -56.9393 38.2424 3.6402 32.5774 -95.2527 -78.3386 -125.69 52.3254 PRESSAVG: 283000 -144.031 -102.578 44.3375 -38.7805 80.9225 -31.4653 -24.6876 35.3244 139.306 GPRESSAVG: 283000 -145.559 -108.016 46.4583 -40.6021 85.1436 -41.3679 -25.0862 41.8688 135.574 TIMING: 283000 CPU: 858.432, 0.00652785/step Wall: 858.432, 0.00652785/step, 0.393484 hours remaining, 206.886719 MB of memory in use. ENERGY: 283000 738.7850 1982.7538 1980.7825 109.3109 -206441.5995 17906.2348 120.9340 0.0000 34279.1280 -149323.6704 299.3682 -183602.7984 -149228.0599 298.7138 -83.0645 -49.4451 557743.5944 25.3993 25.0531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 283000 WRITING VELOCITIES TO RESTART FILE AT STEP 283000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 283040 109.841 -285.536 -38.0457 -216.065 158.837 376.157 -61.7713 259.253 -151.378 GPRESSURE: 283040 147.78 -279.854 -44.83 -117.463 147.068 359.846 -55.9904 262.746 -72.2308 PRESSAVG: 283040 -63.8716 -170.586 -27.7811 -112.83 42.1906 159.03 -67.9739 80.5197 -4.11214 GPRESSAVG: 283040 -63.2937 -171.875 -31.4936 -107.934 38.4429 156.592 -69.9707 74.3177 -1.15253 TIMING: 283040 CPU: 858.733, 0.00753279/step Wall: 858.733, 0.00753279/step, 0.453976 hours remaining, 206.886719 MB of memory in use. ENERGY: 283040 745.7268 2016.0345 1981.5276 116.8685 -206599.2143 18212.1947 124.7705 0.0000 34102.4980 -149299.5938 297.8256 -183402.0919 -149198.6469 298.7319 39.1002 74.2058 558537.0697 -8.5977 -8.6678 PRESSURE: 283080 107.448 -126.577 -6.36404 -7.00649 169.711 183.308 -56.736 64.6151 118.797 GPRESSURE: 283080 201.519 -12.6399 16.4135 15.5556 201.444 160.484 -77.1785 30.9338 105.798 PRESSAVG: 283080 20.7416 -82.7155 73.1865 11.5224 90.5218 46.4172 38.223 -68.5687 -130.054 GPRESSAVG: 283080 20.8028 -85.7558 73.684 10.3449 92.3756 57.4979 41.2493 -70.5492 -130.828 TIMING: 283080 CPU: 858.849, 0.00289428/step Wall: 858.849, 0.00289428/step, 0.174397 hours remaining, 206.886719 MB of memory in use. ENERGY: 283080 740.2390 2034.8869 1967.4471 106.8721 -206822.8411 18266.3291 125.1785 0.0000 34230.5998 -149351.2888 298.9443 -183581.8885 -149265.4163 298.2688 131.9856 169.5869 557900.4266 -6.2636 -5.8833 PRESSURE: 283120 -31.725 -13.8039 -101.998 79.9998 -140.573 175.91 -131.109 -8.37536 -314.28 GPRESSURE: 283120 11.5874 60.6913 4.88077 60.4217 -108.655 141.762 -194.706 20.1597 -287.371 PRESSAVG: 283120 74.7748 7.25234 -39.5102 121.629 -72.3952 164.423 -85.0906 8.33946 -2.37026 GPRESSAVG: 283120 75.6287 15.4116 -37.1322 128.095 -72.7586 158.974 -88.2962 17.7604 -4.05697 TIMING: 283120 CPU: 858.965, 0.00289997/step Wall: 858.965, 0.00289997/step, 0.174707 hours remaining, 206.886719 MB of memory in use. ENERGY: 283120 754.7576 2024.0696 1970.0396 136.2718 -206209.1450 17752.6126 117.0752 0.0000 34160.5937 -149293.7249 298.3330 -183454.3186 -149197.9228 298.1427 -162.1926 -128.1460 557757.5163 0.0031 -0.3956 PRESSURE: 283160 -106.072 148.273 -148.541 118.253 91.6569 9.09576 -88.8143 -101.702 -41.8014 GPRESSURE: 283160 -98.5121 75.5711 -61.3997 206.517 88.3007 44.6876 -109.228 -138.209 57.0382 PRESSAVG: 283160 41.7179 90.1442 -144.324 120.521 21.8025 79.9216 -135.921 -96.6673 -79.8603 GPRESSAVG: 283160 40.0516 91.3866 -142.192 108.688 20.5047 82.5495 -138.735 -97.3734 -77.5507 TIMING: 283160 CPU: 859.082, 0.00293187/step Wall: 859.082, 0.00293187/step, 0.176597 hours remaining, 206.886719 MB of memory in use. ENERGY: 283160 734.2390 1984.0190 2014.2918 120.1932 -206332.2609 17873.3849 116.3281 0.0000 34165.1667 -149324.6382 298.3729 -183489.8049 -149235.1730 298.0670 -18.7389 15.6089 556878.5893 -5.4467 -5.6648 PRESSURE: 283200 -130.686 52.2195 -172.749 -72.0489 -160.066 -48.9226 -46.211 -51.0076 -370.105 GPRESSURE: 283200 -137.439 148.38 -285.709 -116.799 -89.1717 -64.8431 -79.7792 55.9902 -334.66 PRESSAVG: 283200 -105.861 106.269 -11.4449 20.6838 57.9876 -37.4461 85.468 -66.2679 4.97333 GPRESSAVG: 283200 -106.285 108.19 -10.9559 20.9071 58.0413 -24.7094 82.5419 -73.3606 5.37539 TIMING: 283200 CPU: 859.199, 0.0029125/step Wall: 859.199, 0.0029125/step, 0.175397 hours remaining, 206.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 283200 761.9326 2036.5329 1978.0424 109.7548 -205886.3613 17626.7198 123.1216 0.0000 33926.7047 -149323.5524 296.2904 -183250.2571 -149232.0139 297.7513 -220.2859 -187.0903 557553.0564 -14.3001 -14.2894 PRESSURE: 283240 -31.0881 206.441 -5.69581 73.8462 -52.2663 15.3852 42.5845 -40.4669 -34.6078 GPRESSURE: 283240 4.93431 218.386 -46.3664 111.742 -38.1627 69.9307 117.705 -65.0789 14.5833 PRESSAVG: 283240 142.325 182.506 -77.8102 49.373 -164.38 -30.3161 26.3018 -66.4645 -134.016 GPRESSAVG: 283240 142.118 181.586 -75.9371 48.1307 -163.299 -40.9245 24.8788 -63.4175 -134.905 TIMING: 283240 CPU: 859.315, 0.00291542/step Wall: 859.315, 0.00291542/step, 0.175541 hours remaining, 206.886719 MB of memory in use. ENERGY: 283240 722.9699 2036.7117 1983.0471 98.0289 -206122.9319 17773.1116 120.4000 0.0000 34167.4055 -149221.2573 298.3925 -183388.6628 -149126.2614 297.0003 -39.3207 -6.2150 557082.0860 -52.0236 -52.0285 PRESSURE: 283280 13.1823 107.15 227.089 2.02794 -151.023 0.195925 186.419 -26.0075 196.28 GPRESSURE: 283280 95.4146 165.283 198.914 30.7963 -172.042 51.4271 203.393 -16.5356 249.967 PRESSAVG: 283280 -59.4924 101.606 76.8754 -13.9006 -3.49602 33.4964 83.6004 -9.03338 73.2119 GPRESSAVG: 283280 -57.61 94.8834 80.3815 -3.0376 -1.52789 34.0753 81.9582 -6.6585 69.7595 TIMING: 283280 CPU: 859.432, 0.00291818/step Wall: 859.432, 0.00291819/step, 0.175675 hours remaining, 206.886719 MB of memory in use. ENERGY: 283280 724.7956 2004.2271 1997.0523 105.4287 -206393.3454 17946.3457 117.3038 0.0000 34290.8585 -149207.3337 299.4706 -183498.1922 -149109.7975 298.6384 19.4798 57.7797 556796.5261 3.4078 3.5405 PRESSURE: 283320 158.086 55.5541 38.912 84.0029 33.0917 -221.287 -44.2393 -161.268 -3.0483 GPRESSURE: 283320 128.154 78.3356 52.1151 98.1601 117.136 -132.914 -20.8179 -231.732 37.5921 PRESSAVG: 283320 24.5968 76.1276 74.2055 29.3248 -62.0188 -85.086 -0.617319 -59.9237 53.1822 GPRESSAVG: 283320 22.6854 73.7986 60.224 24.5695 -59.9301 -89.7986 4.51916 -63.6367 52.6964 TIMING: 283320 CPU: 859.548, 0.00288824/step Wall: 859.548, 0.00288824/step, 0.17384 hours remaining, 206.886719 MB of memory in use. ENERGY: 283320 707.0033 2026.7176 2011.6598 109.0514 -206503.0377 18008.2991 104.1964 0.0000 34320.4695 -149215.6405 299.7292 -183536.1100 -149117.1591 299.5765 62.7098 94.2942 556794.4047 5.2534 5.1505 PRESSURE: 283360 30.5308 -92.7333 32.0202 10.6061 -106.709 -294.119 -46.5425 -200.04 59.1587 GPRESSURE: 283360 61.8216 -143.404 -59.7055 69.5354 -79.6926 -248.768 -42.1185 -130.702 102.394 PRESSAVG: 283360 66.4184 -104.987 81.3203 -35.8746 83.4393 -104.953 -2.91051 -34.6723 36.3848 GPRESSAVG: 283360 64.7786 -97.3889 92.4508 -33.8924 81.3035 -101.992 -0.693148 -32.8589 39.4743 TIMING: 283360 CPU: 859.664, 0.00289612/step Wall: 859.664, 0.00289612/step, 0.174282 hours remaining, 206.886719 MB of memory in use. ENERGY: 283360 719.8063 2093.1498 1980.6491 104.0787 -206454.4408 17970.9005 116.0655 0.0000 34296.2239 -149173.5671 299.5175 -183469.7910 -149072.7894 300.1974 -5.6733 28.1743 556916.9950 62.0808 61.8521 PRESSURE: 283400 146.633 -255.054 -59.1762 -137.116 34.4043 -150.505 -111.781 56.7847 -116.496 GPRESSURE: 283400 148.556 -167.186 17.1991 -117.671 83.0964 -123.937 -62.6955 48.2531 -61.7102 PRESSAVG: 283400 -14.122 -65.8194 -36.6197 57.4699 36.3581 -191.75 -100.79 -43.2946 4.91299 GPRESSAVG: 283400 -11.9455 -71.4879 -45.0462 52.1191 31.853 -192.355 -98.0556 -40.772 6.68537 TIMING: 283400 CPU: 859.781, 0.00293798/step Wall: 859.781, 0.00293798/step, 0.176768 hours remaining, 206.886719 MB of memory in use. ENERGY: 283400 675.2532 1993.8084 1967.7509 107.0302 -206419.1104 17880.2672 124.8905 0.0000 34436.6897 -149233.4201 300.7442 -183670.1098 -149134.5157 299.8522 21.5140 56.6473 556889.6616 9.0497 8.8643 PRESSURE: 283440 12.5593 -33.1033 81.97 83.498 58.618 42.7009 -0.0156774 254.029 -57.8051 GPRESSURE: 283440 101.01 -68.4755 48.8369 -7.43307 40.0642 16.2547 -32.5574 166.045 -27.191 PRESSAVG: 283440 45.466 -117.174 35.6472 5.18383 269.195 -56.6956 -23.8375 163.187 -185.312 GPRESSAVG: 283440 41.5342 -119.103 49.217 16.9818 270.809 -50.2931 -30.9306 160.08 -183.456 TIMING: 283440 CPU: 859.897, 0.00290839/step Wall: 859.897, 0.00290839/step, 0.174956 hours remaining, 206.886719 MB of memory in use. ENERGY: 283440 715.1057 2043.3376 1985.2349 102.2173 -206640.6351 17917.1005 112.9957 0.0000 34532.9138 -149231.7296 301.5845 -183764.6434 -149129.0813 299.8353 4.4574 37.9610 556048.2089 43.1161 42.9622 PRESSURE: 283480 22.5482 -52.243 42.2494 -28.3692 160.659 -126.026 -16.8194 -26.6151 -481.575 GPRESSURE: 283480 9.35346 -94.4263 70.5553 18.3331 170.391 -162.116 -8.57642 -43.6587 -388.326 PRESSAVG: 283480 73.9228 64.8225 32.692 127.955 115.687 -37.2335 -44.8282 113.932 -123.477 GPRESSAVG: 283480 75.2582 61.8395 17.3278 122.941 116.983 -47.0334 -40.9072 120.887 -125.681 TIMING: 283480 CPU: 860.014, 0.00290246/step Wall: 860.014, 0.00290246/step, 0.174567 hours remaining, 206.886719 MB of memory in use. ENERGY: 283480 727.2680 1983.4357 1976.6795 130.1884 -206265.4646 17769.0427 112.7747 0.0000 34208.2667 -149357.8088 298.7493 -183566.0756 -149258.2773 299.9879 -99.4560 -69.5272 556821.2876 22.0442 22.1868 PRESSURE: 283520 130.348 -157.269 73.8748 -132.974 48.3518 -217.926 106.032 -112.005 -52.2152 GPRESSURE: 283520 191.715 -134.204 59.1259 -147.002 52.6974 -230.997 178.111 -91.7742 -30.61 PRESSAVG: 283520 -23.5338 -91.6448 160.745 -66.2021 172.338 -181.603 160.629 -95.954 -189.767 GPRESSAVG: 283520 -21.0363 -86.4853 170.711 -66.2281 170.43 -169.924 157.541 -101.795 -191.085 TIMING: 283520 CPU: 860.13, 0.00291074/step Wall: 860.13, 0.00291074/step, 0.175033 hours remaining, 206.886719 MB of memory in use. ENERGY: 283520 708.6275 2069.0665 1988.2958 114.1725 -206752.4828 17933.3601 112.8893 0.0000 34431.9540 -149394.1171 300.7028 -183826.0711 -149296.4135 299.0244 42.1616 71.2673 556337.1037 -13.6540 -13.8968 PRESSURE: 283560 139.636 42.0944 -13.4409 33.8808 365.824 86.0613 41.9874 165.869 33.6686 GPRESSURE: 283560 184.967 42.8673 -68.5533 25.208 387.759 52.9627 22.5814 143.011 57.8994 PRESSAVG: 283560 68.1167 -21.8409 45.7017 -15.8519 56.5425 -158.196 94.0547 -58.508 -107.888 GPRESSAVG: 283560 65.4797 -17.4078 44.14 -20.9347 55.8359 -165.282 94.5016 -54.0049 -104.255 TIMING: 283560 CPU: 860.247, 0.00293802/step Wall: 860.247, 0.00293802/step, 0.17664 hours remaining, 206.886719 MB of memory in use. ENERGY: 283560 736.4894 2048.1038 1977.7098 111.1252 -207112.9018 18242.5530 113.4442 0.0000 34505.3773 -149378.0992 301.3440 -183883.4765 -149281.8752 300.0209 179.7095 210.2082 555392.4455 5.5903 5.6870 PRESSURE: 283600 348.837 -30.1776 -71.8264 -52.8702 294.368 -146.509 92.9792 -160.862 263.717 GPRESSURE: 283600 344.813 -7.00708 -75.171 -87.7453 310.433 -98.2753 71.2577 -235.497 328.778 PRESSAVG: 283600 49.9895 12.6459 0.477035 -1.66852 21.7831 -99.4331 107.156 -67.7092 19.9884 GPRESSAVG: 283600 57.583 2.32931 -1.45027 2.18832 24.7504 -96.8292 104.654 -63.6356 10.025 TIMING: 283600 CPU: 860.365, 0.00292592/step Wall: 860.365, 0.00292592/step, 0.17588 hours remaining, 206.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 283600 692.8208 2058.4386 1995.6960 115.1230 -206842.9408 18197.7179 115.0600 0.0000 34274.1251 -149393.9593 299.3245 -183668.0845 -149291.6871 298.6301 302.3073 328.0079 555531.4944 30.5870 30.7861 PRESSURE: 283640 239.489 48.3728 -295.098 -6.55545 -347.388 336.258 -96.1484 216.33 17.5284 GPRESSURE: 283640 253.465 141.897 -270.077 -47.3141 -327.636 420.044 -135.44 71.0173 69.8592 PRESSAVG: 283640 113.802 113.218 -137.533 64.142 -128.497 123.982 65.5206 61.2805 -67.1449 GPRESSAVG: 283640 114.632 128.299 -133.263 61.6814 -132.827 114.681 74.8941 59.4053 -63.8314 TIMING: 283640 CPU: 860.48, 0.00289208/step Wall: 860.48, 0.00289208/step, 0.173814 hours remaining, 206.886719 MB of memory in use. ENERGY: 283640 721.8043 2056.5543 2000.8017 117.1261 -206427.7099 17803.5829 121.1609 0.0000 34311.1274 -149295.5524 299.6476 -183606.6799 -149207.2155 299.6056 -30.1236 -1.4373 556275.8201 -27.2801 -27.3421 PRESSURE: 283680 -297.001 59.036 -167.381 9.47257 -138.594 39.7158 -28.046 -66.487 -170.285 GPRESSURE: 283680 -299.647 125.03 -96.4749 -71.7701 -58.4274 10.4203 -7.382 -54.1576 -148.24 PRESSAVG: 283680 59.7176 98.9377 -251.68 40.2044 -157.436 121.868 -80.7385 -0.404389 56.0038 GPRESSAVG: 283680 48.2738 91.4486 -262.678 37.4986 -154.18 134.223 -80.1688 -5.3549 63.8943 TIMING: 283680 CPU: 860.597, 0.00293152/step Wall: 860.597, 0.00293152/step, 0.176152 hours remaining, 206.886719 MB of memory in use. ENERGY: 283680 749.9076 2036.4594 2005.2290 116.3810 -205960.3244 17437.3865 119.4556 0.0000 34168.4484 -149327.0569 298.4016 -183495.5053 -149234.4981 299.5874 -201.9598 -168.7715 556268.7453 -13.9049 -14.0040 PRESSURE: 283720 -83.5135 -84.3071 -126.332 -94.9073 115.684 301.477 -108.286 253.056 4.35188 GPRESSURE: 283720 -11.6736 -118.773 -111.324 -71.2934 173.439 279.899 -161.419 147.737 -15.1415 PRESSAVG: 283720 -56.4678 -22.3908 -83.2697 -55.5704 40.6362 241.011 -3.78193 152.955 88.0802 GPRESSAVG: 283720 -51.5183 -24.7724 -70.1724 -53.6889 38.5162 238.363 -15.9788 143.662 85.4699 TIMING: 283720 CPU: 860.715, 0.00293401/step Wall: 860.715, 0.00293401/step, 0.176269 hours remaining, 206.886719 MB of memory in use. ENERGY: 283720 727.9433 2052.5764 1994.7761 120.6268 -206515.5560 17821.0432 121.3551 0.0000 34343.7430 -149333.4922 299.9324 -183677.2352 -149244.2351 299.3120 12.1741 48.8747 556816.2235 24.0829 24.1559 PRESSURE: 283760 -97.7755 119.67 398.43 85.8919 13.4997 39.6909 299.257 185.071 -71.0763 GPRESSURE: 283760 -28.3091 144.262 353.056 32.1277 23.7248 75.3116 317.841 248.398 -45.889 PRESSAVG: 283760 -173.045 -28.5177 81.3569 -46.2943 51.8402 21.2949 30.2797 71.48 -96.8054 GPRESSAVG: 283760 -168.266 -27.7424 76.5988 -38.6871 55.0673 10.8576 37.7324 89.811 -104.957 TIMING: 283760 CPU: 860.833, 0.0029495/step Wall: 860.833, 0.00294949/step, 0.177166 hours remaining, 206.886719 MB of memory in use. ENERGY: 283760 714.8621 2046.5684 1996.1093 104.7217 -206004.9071 17539.6347 123.3451 0.0000 34141.1437 -149338.5220 298.1631 -183479.6657 -149239.8038 297.6981 -51.7840 -16.8244 557124.1428 -72.6700 -72.7186 PRESSURE: 283800 -65.1942 123.98 234.693 82.5791 24.7625 -112.324 64.4564 110.245 185.659 GPRESSURE: 283800 0.0313216 140.792 253.05 27.139 57.9706 -9.72066 3.70133 106.273 187.288 PRESSAVG: 283800 55.0564 -58.7309 132.4 -100.676 19.4059 -110.766 -12.7362 81.6053 43.7175 GPRESSAVG: 283800 53.1147 -57.5505 133.497 -105.224 17.848 -105.286 -7.99279 76.548 46.5965 TIMING: 283800 CPU: 860.95, 0.00291872/step Wall: 860.95, 0.00291872/step, 0.175286 hours remaining, 206.886719 MB of memory in use. ENERGY: 283800 715.8035 2110.6012 2010.0235 110.7156 -206479.2496 17968.4196 124.9129 0.0000 34107.7490 -149331.0243 297.8715 -183438.7733 -149238.8998 298.4740 48.4092 81.7633 556125.0109 39.3933 39.1864 PRESSURE: 283840 -330.236 -66.0294 -135.911 -105.652 -40.5465 -101.093 -224.359 184.317 -134.397 GPRESSURE: 283840 -273.583 -62.0085 -231.362 -58.9153 -34.4096 -83.8778 -101.66 200.889 -110.922 PRESSAVG: 283840 -153.94 35.0717 31.7703 -2.41355 52.8005 -189.974 -94.2847 70.084 56.9998 GPRESSAVG: 283840 -160.076 35.9731 30.0651 -0.578225 54.7074 -184.516 -104.566 67.3533 60.6466 TIMING: 283840 CPU: 861.065, 0.00288627/step Wall: 861.065, 0.00288627/step, 0.173304 hours remaining, 206.886719 MB of memory in use. ENERGY: 283840 746.3639 2084.5389 1957.5070 121.2127 -206343.0301 17803.5076 130.7311 0.0000 34156.2238 -149342.9452 298.2948 -183499.1689 -149240.9589 299.1977 -168.3931 -139.6379 557540.5241 -14.7132 -14.9074 PRESSURE: 283880 -0.984436 87.3073 42.5213 62.3532 255.162 -216.96 -68.8672 5.93055 -5.94072 GPRESSURE: 283880 23.9714 50.8257 127.668 13.9676 264.162 -268.644 -112.792 -15.2898 49.5325 PRESSAVG: 283880 -112.921 19.9645 51.5119 -14.0536 118.172 -207.136 -34.267 73.8911 -8.2231 GPRESSAVG: 283880 -111.403 24.5481 61.9937 -21.1238 118.755 -211.385 -37.2055 70.8226 -9.9035 TIMING: 283880 CPU: 861.183, 0.00295342/step Wall: 861.183, 0.00295342/step, 0.177304 hours remaining, 206.886719 MB of memory in use. ENERGY: 283880 753.1774 1987.9675 1978.6777 114.7411 -206316.9225 17789.0206 122.2699 0.0000 34270.4502 -149300.6180 299.2924 -183571.0682 -149202.1536 298.3151 82.7456 112.5553 556405.1265 -0.9907 -0.8503 PRESSURE: 283920 -159.967 112.259 196.887 112.536 -198.43 -200.82 1.65437 -82.2137 -126.673 GPRESSURE: 283920 -89.3818 138.742 262.662 102.667 -218.232 -179.684 -49.2105 -102.769 -84.0289 PRESSAVG: 283920 -65.4084 28.4333 245.461 11.3759 -18.573 -246.509 92.7162 -76.3201 -11.9415 GPRESSAVG: 283920 -63.0599 34.0687 235.641 1.06773 -19.0658 -240.576 96.8221 -81.1182 -13.0553 TIMING: 283920 CPU: 861.299, 0.00290478/step Wall: 861.299, 0.00290478/step, 0.174351 hours remaining, 206.886719 MB of memory in use. ENERGY: 283920 722.1026 2053.8771 2000.0056 125.0257 -206314.8565 17773.0656 123.8107 0.0000 34221.2263 -149295.7430 298.8625 -183516.9693 -149196.1270 298.7327 -161.6902 -130.5477 556885.1219 -31.9743 -31.7270 PRESSURE: 283960 -15.0452 -23.4421 210.269 -12.6793 -162.458 105.623 58.0741 108.048 -47.2 GPRESSURE: 283960 51.2512 -53.8006 231.885 11.0876 -98.2497 111.735 78.6633 210.758 -72.3183 PRESSAVG: 283960 131.349 43.0017 233.829 51.7429 -67.165 -106.258 48.6364 -55.1437 -8.02215 GPRESSAVG: 283960 133.647 28.7412 226.375 68.8687 -66.9229 -115.67 55.1431 -44.7821 -10.1136 TIMING: 283960 CPU: 861.416, 0.00292543/step Wall: 861.416, 0.00292543/step, 0.175558 hours remaining, 206.886719 MB of memory in use. ENERGY: 283960 710.9480 2000.7904 1992.1022 119.2895 -206237.3583 17691.5448 119.1952 0.0000 34245.9360 -149357.5522 299.0783 -183603.4883 -149258.2997 299.1252 -74.9010 -39.7722 556733.0110 18.7206 18.8702 PRESSURE: 284000 -61.6079 -62.9746 98.7865 -33.9015 -191.639 257.516 29.6474 175.505 -187.548 GPRESSURE: 284000 -5.98193 -24.1148 221.932 -90.2216 -177.087 209.493 -86.3211 193.825 -161.56 PRESSAVG: 284000 115.887 8.37691 195.054 26.2243 -16.9833 122.831 73.2681 78.5963 -95.5126 GPRESSAVG: 284000 120.058 10.7743 213.083 13.5103 -23.3179 133.096 47.788 71.7297 -92.6474 TIMING: 284000 CPU: 861.533, 0.00291162/step Wall: 861.533, 0.00291162/step, 0.174697 hours remaining, 206.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 284000 768.2387 2059.2195 1969.8148 125.5376 -206215.0647 17797.4568 127.5840 0.0000 34056.7192 -149310.4941 297.4258 -183367.2133 -149211.2938 299.8298 -146.9313 -114.8763 556808.7224 1.1304 1.3644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 284000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 284000 WRITING COORDINATES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 284000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 284040 -212.244 -101.97 25.7299 -107.556 -5.04909 171.347 51.8334 59.2797 -182.812 GPRESSURE: 284040 -157.401 -5.35485 93.4879 -115.667 51.5079 120.224 -33.4553 115.055 -190.816 PRESSAVG: 284040 -13.9246 -111.383 52.5534 -101.45 -17.8673 233.322 39.059 128.456 75.419 GPRESSAVG: 284040 -14.5739 -111.609 40.2141 -90.936 -14.7742 221.685 58.2052 134.057 73.7444 TIMING: 284040 CPU: 861.921, 0.00969857/step Wall: 861.921, 0.00969857/step, 0.581806 hours remaining, 207.011719 MB of memory in use. ENERGY: 284040 706.6846 2033.6077 2004.9060 118.3005 -205961.9236 17608.2743 123.5213 0.0000 34096.5904 -149270.0389 297.7740 -183366.6293 -149181.0956 298.2885 -133.3683 -98.9030 556411.1558 14.5424 14.7988 PRESSURE: 284080 213.57 -14.4579 -8.277 -12.3956 178.159 128.6 67.6071 -16.6831 99.1897 GPRESSURE: 284080 167.277 25.5523 3.25536 -39.7269 231.274 161.053 47.1334 -70.0778 189.334 PRESSAVG: 284080 -164.797 -76.656 -49.2507 -76.9877 160.128 255.156 5.79155 127.577 -176.185 GPRESSAVG: 284080 -169.238 -72.2218 -38.8383 -77.8782 163.766 267.718 4.66493 122.539 -175.085 TIMING: 284080 CPU: 862.037, 0.00291401/step Wall: 862.037, 0.00291401/step, 0.174776 hours remaining, 207.011719 MB of memory in use. ENERGY: 284080 722.9079 2071.0409 1967.2371 125.1656 -206765.1617 18132.5866 115.6192 0.0000 34356.4467 -149274.1578 300.0434 -183630.6045 -149182.7680 297.8909 163.6395 195.9617 555882.6926 -60.2844 -60.1856 PRESSURE: 284120 -82.6738 -186.331 79.6991 -117.793 -87.0229 176.28 105.963 73.495 51.9738 GPRESSURE: 284120 -48.8195 -197.03 9.98905 -102.533 -29.7837 148.042 107.192 128.551 72.1563 PRESSAVG: 284120 35.8697 -16.7859 -38.3798 15.7577 26.4148 114.486 6.13488 -33.4245 41.9717 GPRESSAVG: 284120 32.5956 -20.9871 -46.0555 6.43259 25.4824 111.64 3.74562 -30.1962 45.9774 TIMING: 284120 CPU: 862.154, 0.00292869/step Wall: 862.154, 0.00292869/step, 0.175624 hours remaining, 207.011719 MB of memory in use. ENERGY: 284120 747.5651 2008.8858 1982.9047 106.7753 -206318.3508 17756.7509 127.1695 0.0000 34349.0009 -149239.2986 299.9784 -183588.2995 -149139.5468 299.2680 -39.2410 -2.1489 557272.6127 34.7521 34.6851 PRESSURE: 284160 159.245 -79.1444 -0.0224451 24.8119 332.587 -123.913 46.9693 -93.1596 75.4543 GPRESSURE: 284160 163.721 -110.907 30.9576 43.3968 345.396 -140.065 29.245 -106.18 149.514 PRESSAVG: 284160 7.94167 -93.3148 -44.8667 4.34431 108.743 36.5758 -20.1021 1.32952 -85.8972 GPRESSAVG: 284160 10.8707 -98.2744 -51.3219 17.1058 107.817 35.3179 -16.1289 14.2977 -87.0125 TIMING: 284160 CPU: 862.271, 0.00291962/step Wall: 862.271, 0.00291962/step, 0.175048 hours remaining, 207.011719 MB of memory in use. ENERGY: 284160 706.2293 2057.8912 2004.2149 111.6783 -206727.1366 18251.7678 112.1247 0.0000 34120.3034 -149362.9270 297.9811 -183483.2304 -149276.4694 298.1474 189.0954 219.5438 556583.4839 10.2624 10.5585 PRESSURE: 284200 -191.171 -192.328 94.4247 -141.887 -192.055 -170.04 96.6899 -123.597 -164.224 GPRESSURE: 284200 -93.1078 -145.003 160.748 -172.586 -139.979 -137.083 -20.4012 -75.5716 -213.325 PRESSAVG: 284200 40.3988 -19.645 12.5672 54.6524 58.189 -10.3712 44.6831 45.0229 -36.9178 GPRESSAVG: 284200 41.5801 -15.2351 14.2503 48.6749 58.9753 0.504536 43.6398 35.055 -37.4987 TIMING: 284200 CPU: 862.388, 0.00290815/step Wall: 862.388, 0.00290815/step, 0.174328 hours remaining, 207.011719 MB of memory in use. ENERGY: 284200 744.0823 2032.9264 1972.7781 118.6325 -206420.6197 17844.3120 113.2419 0.0000 34170.2394 -149424.4069 298.4172 -183594.6463 -149326.3180 298.4038 -182.4833 -148.8040 558069.5926 20.5567 21.0189 PRESSURE: 284240 -17.5461 -194.537 -18.8543 -189.843 -59.7818 98.7542 -28.1344 57.2892 56.7048 GPRESSURE: 284240 -35.2236 -162.054 -25.6141 -218.566 -44.1881 -67.338 30.1806 227.769 147.236 PRESSAVG: 284240 28.6838 -111.117 4.32844 -90.3482 -91.9769 -45.7965 -5.25417 -53.8038 -97.299 GPRESSAVG: 284240 24.5466 -108.394 8.25455 -91.7389 -89.1478 -54.5317 -10.8199 -49.6594 -96.4831 TIMING: 284240 CPU: 862.504, 0.00291184/step Wall: 862.504, 0.00291184/step, 0.174516 hours remaining, 207.011719 MB of memory in use. ENERGY: 284240 727.1462 2085.3657 1976.8301 123.9769 -206266.0298 17765.0644 115.7163 0.0000 34048.5638 -149423.3664 297.3546 -183471.9302 -149331.7126 297.7168 -6.8744 22.6082 556808.5132 -53.5307 -53.6948 PRESSURE: 284280 196.564 -79.1095 22.394 -70.6358 217.71 173.37 -47.6278 128.906 287.882 GPRESSURE: 284280 186.751 -2.9705 -79.2628 -85.1546 266.463 111.598 -43.2668 184.305 346.93 PRESSAVG: 284280 -9.21041 -27.5064 13.4195 -13.9434 42.4929 75.833 -29.7799 46.5098 139.037 GPRESSAVG: 284280 -10.2001 -28.3091 7.27894 -4.05322 45.5238 66.4291 -17.9866 42.8906 137.484 TIMING: 284280 CPU: 862.619, 0.00287781/step Wall: 862.619, 0.00287781/step, 0.172445 hours remaining, 207.011719 MB of memory in use. ENERGY: 284280 702.5222 2038.7960 1987.5163 129.7032 -206541.5635 18075.4593 118.8526 0.0000 34027.9468 -149460.7672 297.1745 -183488.7140 -149364.8106 297.8157 234.0524 266.7147 555543.5834 57.4397 57.6027 LDB: ============= START OF LOAD BALANCING ============== 866.028 LDB: ============== END OF LOAD BALANCING =============== 866.029 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 866.03 PRESSURE: 284320 -195.574 -2.32767 -4.34455 -16.8665 -202.186 170.323 -51.5554 134.032 -483.683 GPRESSURE: 284320 -107.278 131.716 62.9801 -70.4435 -238.166 151.36 -64.8369 152.369 -442.376 PRESSAVG: 284320 75.2381 -37.7011 -16.9515 -37.2873 23.3155 153.85 -90.6848 102.637 -96.9442 GPRESSAVG: 284320 82.2244 -44.4452 -14.1437 -40.327 19.941 156.142 -92.7449 103.185 -101.131 TIMING: 284320 CPU: 862.737, 0.00293509/step Wall: 862.737, 0.00293509/step, 0.175845 hours remaining, 206.425781 MB of memory in use. ENERGY: 284320 695.4107 2051.3580 1994.7673 104.5168 -206170.6367 17524.2972 121.0584 0.0000 34244.0462 -149435.1821 299.0618 -183679.2283 -149337.8713 298.1719 -293.8145 -262.6065 556421.2110 0.5365 0.3449 PRESSURE: 284360 -27.3078 95.3652 -0.0375572 11.98 -81.3429 28.8906 58.906 -14.0661 -22.8204 GPRESSURE: 284360 -5.9063 78.7684 41.9687 -10.8969 -11.5378 14.9435 27.325 0.278311 -14.3389 PRESSAVG: 284360 86.0605 72.3347 27.5094 18.6838 37.8712 52.0829 37.1885 28.9391 -127.734 GPRESSAVG: 284360 85.6012 73.2726 29.6961 16.5089 34.2041 58.576 33.1556 32.2575 -122.615 TIMING: 284360 CPU: 862.853, 0.00289883/step Wall: 862.853, 0.00289883/step, 0.17364 hours remaining, 206.425781 MB of memory in use. ENERGY: 284360 703.8141 2048.9975 1962.9135 127.5243 -206580.0591 17924.9742 127.5089 0.0000 34280.9167 -149403.4098 299.3838 -183684.3265 -149306.1868 298.6099 -43.8237 -10.5943 555776.1312 -1.2674 -0.9365 LDB: ============= START OF LOAD BALANCING ============== 866.32 LDB: Largest compute 4827 load 0.028257 is 24.0% of average load 0.117831 LDB: Average compute 0.001719 is 1.5% of average load 0.117831 LDB: TIME 866.322 LOAD: AVG 0.117831 MAX 0.161501 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.426 MB LDB: TIME 866.322 LOAD: AVG 0.117831 MAX 0.161501 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.426 MB LDB: TIME 866.323 LOAD: AVG 0.117831 MAX 0.161501 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.426 MB LDB: ============== END OF LOAD BALANCING =============== 866.324 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 866.328 PRESSURE: 284400 263.23 33.0597 -55.5726 -58.9604 39.8659 -16.9009 -45.8223 -130.444 19.6639 GPRESSURE: 284400 376.614 24.7719 -34.3068 7.84119 13.5481 -41.4562 -33.3981 -45.7671 33.0119 PRESSAVG: 284400 52.7978 159.013 -43.7151 62.889 -27.3114 -59.8494 -8.48354 -156.722 74.7083 GPRESSAVG: 284400 47.9754 171.972 -42.7721 57.0627 -24.7531 -60.4351 -7.51861 -165.023 76.7205 TIMING: 284400 CPU: 862.977, 0.00311744/step Wall: 862.977, 0.00311745/step, 0.1867 hours remaining, 207.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 284400 731.0036 2037.7270 1994.7440 121.8768 -206666.0546 18045.6843 116.7749 0.0000 34273.5093 -149344.7348 299.3191 -183618.2440 -149247.7749 298.7503 107.5867 141.0581 554415.5810 33.3982 33.3143 PRESSURE: 284440 114.039 139.113 -117.268 79.9876 -0.869951 -119.562 -134.201 -124.908 -15.4614 GPRESSURE: 284440 121.173 59.1079 -151.603 156.006 25.7095 -193.394 -133.253 -24.1046 46.5913 PRESSAVG: 284440 122.462 104.058 -14.8367 34.8766 -80.8952 -77.1764 -10.0999 -130.399 -40.4138 GPRESSAVG: 284440 129.524 88.6004 -17.1378 42.9232 -79.6882 -77.6703 -4.90329 -121.236 -49.1191 TIMING: 284440 CPU: 863.093, 0.00290672/step Wall: 863.093, 0.00290672/step, 0.174048 hours remaining, 207.468750 MB of memory in use. ENERGY: 284440 748.1944 2047.1992 1963.1916 126.5952 -206766.5812 18082.2088 116.6633 0.0000 34223.4011 -149459.1276 298.8815 -183682.5286 -149361.5248 298.8036 32.5692 64.4913 554868.1586 0.3843 0.2389 PRESSURE: 284480 -30.2063 -76.7037 153.959 -91.4609 237.006 -17.8464 47.1801 70.8964 331.995 GPRESSURE: 284480 60.9281 -53.5067 239.755 -136.511 191.612 -19.5363 60.4058 114.003 403.205 PRESSAVG: 284480 40.6431 -80.8177 10.9862 -119.982 33.711 80.9563 -45.6099 127.878 10.3784 GPRESSAVG: 284480 39.5274 -69.0917 3.52049 -123.605 33.2055 79.0142 -39.2672 126.062 12.8772 TIMING: 284480 CPU: 863.209, 0.00288825/step Wall: 863.209, 0.00288826/step, 0.17291 hours remaining, 207.468750 MB of memory in use. ENERGY: 284480 714.7121 2063.5295 1981.8990 113.0243 -206672.2346 18103.8047 126.4992 0.0000 34123.2500 -149445.5158 298.0068 -183568.7658 -149345.5682 298.6054 179.5983 218.5819 554847.1140 28.2441 28.5367 PRESSURE: 284520 215.284 -106.243 71.1771 -75.3331 -39.8928 -49.5815 15.0424 32.9076 34.7062 GPRESSURE: 284520 204.094 -82.0787 61.712 -42.2731 82.8744 -24.5917 -35.6663 70.8667 22.0058 PRESSAVG: 284520 -38.7369 -73.4087 67.5199 -70.6153 -9.54063 -111.093 -37.2572 -6.76703 77.6475 GPRESSAVG: 284520 -42.9761 -80.51 73.6971 -69.0754 -8.85986 -107.372 -49.6845 -10.8349 80.81 TIMING: 284520 CPU: 863.325, 0.00289521/step Wall: 863.325, 0.00289521/step, 0.173294 hours remaining, 207.468750 MB of memory in use. ENERGY: 284520 710.5081 2098.6654 2006.3646 119.0018 -206266.1772 17754.6542 122.1655 0.0000 33978.2982 -149476.5196 296.7409 -183454.8177 -149387.0901 297.5531 70.0327 102.9913 555063.3579 9.7900 9.6580 PRESSURE: 284560 -433.978 75.9136 6.77034 113.416 -107.723 196.941 61.4659 149.026 185.219 GPRESSURE: 284560 -418.124 54.675 28.4078 106.504 -44.0939 202.888 104.498 200.864 200.529 PRESSAVG: 284560 -109.574 3.66589 -54.17 35.181 -36.7747 49.0515 -34.9447 83.8574 128.625 GPRESSAVG: 284560 -109.482 11.539 -53.3 37.257 -36.9308 40.9608 -31.0632 86.5822 129.282 TIMING: 284560 CPU: 863.443, 0.00294522/step Wall: 863.443, 0.00294522/step, 0.176255 hours remaining, 207.468750 MB of memory in use. ENERGY: 284560 713.9298 2105.3778 1983.9767 105.9558 -206137.8593 17595.9764 114.7634 0.0000 34073.6430 -149444.2364 297.5736 -183517.8794 -149342.2916 297.6162 -118.8274 -87.2294 555495.1323 -5.9079 -5.7103 PRESSURE: 284600 70.1228 283.553 7.77113 290.922 28.1643 168.402 98.7835 -35.6917 136.417 GPRESSURE: 284600 66.7179 323.685 -6.66556 263.257 62.5062 186.698 55.5593 -64.4418 209.481 PRESSAVG: 284600 -186.541 133.775 19.5833 159.328 90.0123 92.8726 83.0643 -66.1854 90.7854 GPRESSAVG: 284600 -186.458 130.661 24.1171 163.133 91.596 105.268 80.2457 -60.9538 90.1821 TIMING: 284600 CPU: 863.559, 0.00290095/step Wall: 863.559, 0.00290095/step, 0.173574 hours remaining, 207.468750 MB of memory in use. ENERGY: 284600 734.5610 2055.5812 1982.9504 94.7280 -206296.3530 17836.0896 118.9803 0.0000 34048.2512 -149425.2112 297.3518 -183473.4623 -149323.7685 298.3787 78.2348 112.9017 555725.3967 -1.9145 -1.5600 PRESSURE: 284640 3.04405 -56.1784 85.2318 -1.39663 353.624 389.423 126.392 162.33 -273.205 GPRESSURE: 284640 4.12342 -6.43746 67.4746 -0.127494 403.024 484.185 172.11 99.0085 -208.838 PRESSAVG: 284640 3.10054 6.91931 14.0431 32.8419 96.8002 227.299 83.8938 19.4823 -56.8939 GPRESSAVG: 284640 3.5534 17.7268 12.4186 21.2693 90.0063 219.709 82.4332 13.236 -50.2919 TIMING: 284640 CPU: 863.676, 0.00292326/step Wall: 863.676, 0.00292326/step, 0.174876 hours remaining, 207.468750 MB of memory in use. ENERGY: 284640 749.2486 2045.2090 1989.0222 113.5027 -206653.7414 18009.8672 120.1801 0.0000 34160.6714 -149466.0403 298.3336 -183626.7117 -149380.5165 297.5824 27.8210 66.1032 555503.9431 14.3356 14.4226 PRESSURE: 284680 -220.583 29.2576 41.6805 117.681 310.728 147.589 93.7863 -99.894 -188.223 GPRESSURE: 284680 -179.401 11.9584 68.1611 142.461 338.685 180.081 59.6037 -153.446 -170.729 PRESSAVG: 284680 -106.749 25.1278 85.799 114.855 173.928 235.591 141.935 -5.99438 -113.345 GPRESSAVG: 284680 -113.836 16.8034 88.6717 127.523 188.394 239.31 135.393 -13.2535 -120.555 TIMING: 284680 CPU: 863.792, 0.00291331/step Wall: 863.792, 0.00291331/step, 0.174249 hours remaining, 207.468750 MB of memory in use. ENERGY: 284680 719.2491 2052.8112 1997.2127 113.0213 -206402.8239 17728.6812 118.6600 0.0000 34263.8201 -149409.3682 299.2345 -183673.1883 -149319.0230 297.7798 -32.6924 -3.8149 555524.6655 -15.3888 -15.3324 PRESSURE: 284720 -2.22928 -36.4384 180.721 45.1169 -232.198 50.3368 115.647 -122.548 96.7995 GPRESSURE: 284720 27.687 -45.6793 162.558 108.91 -185.506 70.9502 144.399 -61.409 120.871 PRESSAVG: 284720 -30.2047 6.18491 37.192 74.0162 187.656 79.8491 23.7328 -128.793 -53.33 GPRESSAVG: 284720 -24.1005 4.67921 33.8854 65.5674 179.205 76.1967 33.2462 -119.144 -50.5926 TIMING: 284720 CPU: 863.908, 0.00289092/step Wall: 863.908, 0.00289093/step, 0.172877 hours remaining, 207.468750 MB of memory in use. ENERGY: 284720 715.3306 2080.5049 1950.4977 121.2039 -206379.9060 17747.5426 127.2332 0.0000 34153.9381 -149483.6549 298.2748 -183637.5931 -149388.2281 298.2129 -45.8759 -12.3162 555086.7910 34.7070 34.8374 PRESSURE: 284760 67.1156 -165.074 4.3 -111.936 -67.2136 -121.873 -124.582 -202.655 368.501 GPRESSURE: 284760 62.0812 -61.8172 26.3671 -62.1627 -48.4618 -182.193 -156.524 -166.85 445.373 PRESSAVG: 284760 -76.2906 -1.5532 104.166 70.1122 -63.1697 26.0744 -4.4351 -105.95 64.4531 GPRESSAVG: 284760 -72.5866 -3.30802 105.916 69.2057 -59.5234 21.4031 -11.5054 -107.352 58.7854 TIMING: 284760 CPU: 864.025, 0.00292055/step Wall: 864.025, 0.00292055/step, 0.174616 hours remaining, 207.468750 MB of memory in use. ENERGY: 284760 737.4849 2079.7006 1969.2016 115.5739 -206772.1077 18058.5835 123.1863 0.0000 34235.2222 -149453.1546 298.9847 -183688.3768 -149359.2766 298.8899 122.8011 152.9975 554409.5628 -25.0024 -24.4415 PRESSURE: 284800 128.509 118.299 184.36 99.7503 470.353 -320.455 143.748 -238.699 255.73 GPRESSURE: 284800 186.054 78.0021 28.6651 162.882 485.24 -320.221 82.767 -211.197 288.776 PRESSAVG: 284800 -128.615 -19.9003 58.7556 1.92177 147.256 -161.527 -37.7347 -164.149 51.4618 GPRESSAVG: 284800 -131.474 -19.1885 46.7238 7.76472 144.045 -153.058 -33.9675 -161.159 57.4661 TIMING: 284800 CPU: 864.14, 0.00289415/step Wall: 864.14, 0.00289415/step, 0.173006 hours remaining, 207.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 284800 699.6452 2037.4331 1974.1880 111.7794 -206486.5149 18054.7681 118.1373 0.0000 34082.7194 -149407.8445 297.6529 -183490.5639 -149320.7044 297.9611 284.8642 320.0230 554389.2715 23.3677 23.3456 PRESSURE: 284840 -160.723 -74.4694 8.62945 -89.5224 -1.15061 -42.1374 30.1223 161.765 -55.7362 GPRESSURE: 284840 -99.1632 -166.701 6.63097 -50.2189 -8.24463 -47.8084 70.8548 149.408 -4.42191 PRESSAVG: 284840 -7.24664 43.884 -11.6681 14.4414 128.754 -177.479 -17.0268 -22.3731 112.169 GPRESSAVG: 284840 -4.53151 36.8944 -8.25707 8.50131 129.93 -181.547 -19.8137 -29.071 107.634 TIMING: 284840 CPU: 864.257, 0.00292303/step Wall: 864.257, 0.00292302/step, 0.174699 hours remaining, 207.468750 MB of memory in use. ENERGY: 284840 791.0455 2028.6418 1980.1589 114.0536 -206435.5088 17768.1923 119.4570 0.0000 34253.2829 -149380.6767 299.1424 -183633.9596 -149288.9377 297.9583 -72.5366 -37.2766 554931.7191 77.8923 77.6774 PRESSURE: 284880 -99.4857 23.6222 -25.8451 61.5325 64.7056 -260.917 3.73446 -97.8921 -312.573 GPRESSURE: 284880 -61.2412 95.1143 25.0329 60.4862 44.6395 -219.53 -55.0167 -79.1877 -232.019 PRESSAVG: 284880 -92.6707 -52.2744 -83.4216 -37.9021 56.8958 -165.495 -41.6884 20.4241 -165.73 GPRESSAVG: 284880 -99.6304 -44.3597 -81.8608 -37.9546 57.0545 -159.377 -41.3645 16.552 -158.56 TIMING: 284880 CPU: 864.373, 0.00289024/step Wall: 864.373, 0.00289024/step, 0.172708 hours remaining, 207.468750 MB of memory in use. ENERGY: 284880 743.4296 2035.2918 1998.9065 118.0339 -206203.8450 17823.5474 114.6271 0.0000 33980.4721 -149389.5364 296.7599 -183370.0086 -149288.4374 297.7004 -115.7844 -82.8737 555584.9932 -67.1682 -67.0454 PRESSURE: 284920 -237.341 -32.0531 59.0318 37.8604 -43.5327 -179.231 86.8395 -148.808 -122.353 GPRESSURE: 284920 -174.726 -40.6782 104.623 -22.5257 -11.9428 -166.478 85.7567 -168.848 -105.128 PRESSAVG: 284920 42.3081 -69.159 29.7637 -5.62436 157.478 -159.225 58.8779 -65.0577 -157.654 GPRESSAVG: 284920 44.458 -62.402 33.3348 -2.26445 158.648 -167.321 72.9945 -60.1307 -160.967 TIMING: 284920 CPU: 864.49, 0.00291739/step Wall: 864.49, 0.00291739/step, 0.174298 hours remaining, 207.468750 MB of memory in use. ENERGY: 284920 743.0721 2027.2027 1950.4995 114.0849 -206281.4273 17713.3640 113.0730 0.0000 34290.4517 -149329.6794 299.4670 -183620.1312 -149234.9069 297.6164 -134.4088 -97.2658 556179.2206 14.0439 14.0464 PRESSURE: 284960 -50.4823 137.613 -51.0895 151.386 -86.4863 23.2202 -25.0812 4.20705 -36.095 GPRESSURE: 284960 -4.05988 161.589 -60.701 84.6292 -53.2329 60.6156 -37.907 2.10153 -14.3577 PRESSAVG: 284960 8.54003 -32.7381 -47.9883 8.26948 74.8432 -26.7636 -10.4869 -17.5899 -3.84582 GPRESSAVG: 284960 9.25676 -47.5365 -47.4823 4.33179 75.0091 -27.3716 -24.4014 -15.8152 -5.40899 TIMING: 284960 CPU: 864.605, 0.00288902/step Wall: 864.605, 0.00288902/step, 0.172571 hours remaining, 207.468750 MB of memory in use. ENERGY: 284960 705.0385 2147.7394 1962.6477 124.5726 -206407.5158 17922.2880 116.9076 0.0000 34151.9193 -149276.4028 298.2572 -183428.3221 -149174.4516 298.9085 -57.6878 -23.8835 556614.9837 26.5125 26.2856 PRESSURE: 285000 -100.532 85.0239 -48.7659 84.345 -20.2135 156.975 -64.1135 133.219 196.529 GPRESSURE: 285000 -33.9601 18.1587 -72.9176 49.8712 112.652 141.152 -55.1227 98.0512 96.9124 PRESSAVG: 285000 -63.8392 -79.5666 -18.9656 -72.5913 23.3696 -4.96459 -12.0399 -32.8035 -94.0524 GPRESSAVG: 285000 -62.9183 -71.1607 -20.8116 -80.3577 25.1058 -8.79037 -12.0446 -31.8008 -96.2424 TIMING: 285000 CPU: 864.723, 0.00295333/step Wall: 864.723, 0.00295333/step, 0.176379 hours remaining, 207.468750 MB of memory in use. ENERGY: 285000 725.4981 2100.0345 1969.2878 108.1891 -206592.7140 18048.0668 116.1038 0.0000 34234.5406 -149290.9932 298.9788 -183525.5338 -149199.4742 298.2985 25.2611 58.5349 556981.3627 -44.8406 -44.6850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 285040 159.275 -86.74 81.4513 -46.757 182.596 -4.94904 46.9033 -138.444 -83.8407 GPRESSURE: 285040 141.699 -59.6776 79.1768 10.9634 159.917 -39.2282 -28.8707 -160.189 36.6942 PRESSAVG: 285040 -89.3703 -41.0351 117.497 -25.3246 21.3024 50.3617 89.104 -16.3929 167.832 GPRESSAVG: 285040 -87.385 -36.1426 116.427 -18.295 15.9361 42.0741 93.3958 -14.9985 170.918 TIMING: 285040 CPU: 865.106, 0.00956903/step Wall: 865.106, 0.00956903/step, 0.571377 hours remaining, 207.468750 MB of memory in use. ENERGY: 285040 733.1430 2046.3532 1978.4782 110.6353 -206671.7948 18055.4846 108.7753 0.0000 34380.9473 -149257.9778 300.2574 -183638.9252 -149159.9881 299.0976 86.0104 112.7700 556611.7946 33.2548 33.1564 PRESSURE: 285080 -183.609 103.875 55.2713 94.9818 -91.5907 221.606 30.4482 -2.0949 -131.867 GPRESSURE: 285080 -133.145 62.9512 83.5798 106.055 -70.3799 141.136 -31.0126 -3.31204 -112.728 PRESSAVG: 285080 40.2686 -37.0398 31.9584 -16.695 -16.2282 64.6537 -15.656 -123.016 -109.185 GPRESSAVG: 285080 44.9426 -53.437 29.3711 -0.860926 -23.0453 78.233 -13.4582 -125.613 -106.209 TIMING: 285080 CPU: 865.222, 0.00289698/step Wall: 865.222, 0.00289698/step, 0.17295 hours remaining, 207.468750 MB of memory in use. ENERGY: 285080 748.3280 2017.4393 1986.6923 101.6287 -206344.8695 17758.9892 111.2847 0.0000 34346.9136 -149273.5937 299.9601 -183620.5073 -149178.6309 298.7242 -135.6887 -105.4177 557182.8490 -28.3817 -28.1038 PRESSURE: 285120 62.1626 21.5514 -3.96202 31.3102 77.2777 -35.1042 16.7172 -134.714 1.19723 GPRESSURE: 285120 68.3796 37.8834 -14.9614 54.4125 62.4347 -91.3284 -8.34424 -109.869 116.639 PRESSAVG: 285120 66.217 60.9592 71.6941 61.8446 9.28565 50.4948 66.3155 -120.535 192.197 GPRESSAVG: 285120 64.3648 70.4165 70.6124 50.8829 14.35 56.6704 66.4652 -121.244 187.954 TIMING: 285120 CPU: 865.338, 0.00289134/step Wall: 865.338, 0.00289135/step, 0.172581 hours remaining, 207.468750 MB of memory in use. ENERGY: 285120 700.3423 2039.5326 1997.9758 119.8552 -206385.8201 17975.6837 108.7048 0.0000 34098.2473 -149345.4784 297.7885 -183443.7257 -149248.7006 298.6912 46.8792 82.4843 556352.5579 89.2332 88.8895 PRESSURE: 285160 -316.56 62.3479 -176.603 88.0701 -60.007 -36.8266 -71.549 -22.5734 39.5938 GPRESSURE: 285160 -246.67 -15.9066 -151.873 134.483 -52.6642 -15.1947 -21.4125 -73.8592 67.5737 PRESSAVG: 285160 1.53931 17.5957 -89.1235 35.6695 43.5567 27.7802 -33.4442 -18.9402 31.9203 GPRESSAVG: 285160 -2.41607 17.1231 -86.1927 36.6129 42.3585 29.8294 -25.6932 -18.1379 37.2566 TIMING: 285160 CPU: 865.455, 0.00292714/step Wall: 865.455, 0.00292714/step, 0.174685 hours remaining, 207.468750 MB of memory in use. ENERGY: 285160 706.8969 2089.2026 1986.2152 115.9275 -206545.7642 17730.6345 117.7859 0.0000 34497.7561 -149301.3455 301.2775 -183799.1016 -149200.8451 298.2411 -112.3244 -77.2534 556235.6539 25.6721 25.7330 PRESSURE: 285200 -130.571 -150.528 59.0474 -165.502 -549.204 26.2072 189.066 54.9823 -297.534 GPRESSURE: 285200 -116.903 -71.8277 34.0794 -176.815 -514.72 67.5878 245.541 27.486 -239.67 PRESSAVG: 285200 -127.956 -12.0339 -92.7466 -14.4861 -110.096 15.5274 41.9289 56.517 52.6649 GPRESSAVG: 285200 -128.497 -10.3585 -92.0457 -12.3682 -109.215 1.66826 39.4705 57.0192 52.4137 TIMING: 285200 CPU: 865.57, 0.00289224/step Wall: 865.57, 0.00289224/step, 0.17257 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 285200 693.3580 2106.7448 1977.4628 97.1177 -205856.3479 17339.6287 122.7729 0.0000 34218.1103 -149301.1526 298.8353 -183519.2630 -149207.1147 299.4678 -325.7698 -290.4312 557825.4019 -61.7959 -61.7662 PRESSURE: 285240 18.6802 -162.556 -58.4671 -157.718 -181.365 -255.423 93.9578 -322.167 -246.341 GPRESSURE: 285240 -46.5549 -139.402 -59.3549 -150.987 -96.0862 -184.408 154.607 -363.779 -154.936 PRESSAVG: 285240 75.8785 -5.24683 -88.3824 -12.9896 -69.3287 -60.4022 50.2686 -87.5375 -22.4966 GPRESSAVG: 285240 80.7077 -6.01562 -78.5004 -21.9227 -67.5401 -54.3673 43.7751 -86.9891 -28.1187 TIMING: 285240 CPU: 865.687, 0.00292037/step Wall: 865.687, 0.00292037/step, 0.174216 hours remaining, 207.539062 MB of memory in use. ENERGY: 285240 733.3759 2070.4600 2001.3211 108.0463 -206139.8154 17650.3453 115.8272 0.0000 34183.9418 -149276.4978 298.5369 -183460.4396 -149177.9391 298.7073 -136.3419 -99.1924 557309.3923 -5.3156 -4.9837 PRESSURE: 285280 -28.7718 -34.5378 -165.107 -44.8313 -155.625 207.009 -139.36 95.1426 -49.2189 GPRESSURE: 285280 22.6107 -54.9574 -158.834 -13.3352 -145.449 212.872 -98.9359 68.6737 0.0217599 PRESSAVG: 285280 99.4664 67.9158 -106.243 65.5296 21.8497 2.00697 -7.76767 -96.446 27.0643 GPRESSAVG: 285280 97.1463 60.3611 -106.843 71.1678 26.4568 -1.4206 -6.01276 -95.0486 24.3686 TIMING: 285280 CPU: 865.803, 0.00288527/step Wall: 865.803, 0.00288527/step, 0.172091 hours remaining, 207.539062 MB of memory in use. ENERGY: 285280 724.8559 2008.2803 1968.9517 120.4233 -206379.6129 17785.5116 112.8045 0.0000 34313.9239 -149344.8616 299.6720 -183658.7856 -149245.3716 299.5419 -77.8719 -40.9390 556898.4722 49.4601 49.3239 PRESSURE: 285320 -48.8299 3.34783 -52.0856 36.631 7.88662 -77.8107 -78.3712 -145.425 175.273 GPRESSURE: 285320 -73.1464 32.015 -156.767 -25.6017 117.367 -63.0055 -63.2312 -154.313 190.354 PRESSAVG: 285320 141.64 -93.7639 45.3324 -76.8753 37.0056 48.0851 27.3744 -41.3737 -77.4583 GPRESSAVG: 285320 141.448 -92.3189 38.1756 -80.7611 33.1144 48.7942 24.7584 -37.9242 -74.0072 TIMING: 285320 CPU: 865.919, 0.00290427/step Wall: 865.919, 0.00290427/step, 0.173191 hours remaining, 207.539062 MB of memory in use. ENERGY: 285320 715.7636 2092.4186 1962.9185 123.5632 -206338.1808 17840.0501 104.2240 0.0000 34185.2007 -149314.0421 298.5479 -183499.2428 -149224.6904 299.8190 44.7767 78.1916 556677.9407 33.7291 33.5183 PRESSURE: 285360 -123.252 -156.3 97.7099 -118.221 141.012 -111.685 72.9297 -53.393 38.0116 GPRESSURE: 285360 -44.4653 -165.128 165.436 -117.805 123.582 -112.45 34.506 -87.323 75.4022 PRESSAVG: 285360 -40.9362 -75.5233 39.8153 -38.9635 48.6616 -177.088 10.1311 -178.032 147.996 GPRESSAVG: 285360 -40.882 -76.6336 37.5672 -35.5487 45.7829 -178.742 16.3622 -187.866 149.303 TIMING: 285360 CPU: 866.035, 0.00291101/step Wall: 866.035, 0.00291101/step, 0.173561 hours remaining, 207.539062 MB of memory in use. ENERGY: 285360 737.1769 2063.3847 1966.2272 114.6336 -206345.6881 17768.9200 105.1727 0.0000 34182.1511 -149408.0220 298.5212 -183590.1731 -149310.1419 298.2733 18.5907 51.5062 556471.9263 51.9070 51.4013 PRESSURE: 285400 -4.05351 50.2466 -43.772 65.2812 -156.661 -12.8826 -19.2196 80.6829 -122.027 GPRESSURE: 285400 15.4741 76.9848 -24.448 67.9628 -139.937 38.9738 -74.3004 78.2684 -58.3169 PRESSAVG: 285400 25.7834 -47.9076 22.986 -13.4294 -99.9772 -85.0204 15.1204 -13.4753 -22.9405 GPRESSAVG: 285400 26.9906 -31.1898 35.4299 -17.8289 -97.2151 -89.1937 4.02906 -11.8756 -27.2347 TIMING: 285400 CPU: 866.151, 0.00288495/step Wall: 866.151, 0.00288495/step, 0.171975 hours remaining, 207.539062 MB of memory in use. ENERGY: 285400 752.6595 2016.3127 1963.8964 118.1653 -206254.0473 17700.1503 109.3526 0.0000 34255.3574 -149338.1532 299.1606 -183593.5105 -149238.1859 298.3214 -94.2474 -60.9267 557121.5095 -32.3781 -32.4864 PRESSURE: 285440 129.681 -213.104 10.7468 -148.792 -219.469 13.2062 103.771 86.5196 -103.127 GPRESSURE: 285440 178.055 -152.932 7.78479 -124.434 -145.314 -34.2889 106.283 75.2532 -142.119 PRESSAVG: 285440 56.774 -43.4649 6.66272 -1.4445 -37.5443 -0.0332455 83.7876 73.1947 -51.4156 GPRESSAVG: 285440 53.3705 -63.3047 -12.3479 7.86115 -33.4625 5.70927 96.0141 75.3424 -53.0209 TIMING: 285440 CPU: 866.267, 0.00291687/step Wall: 866.267, 0.00291686/step, 0.173845 hours remaining, 207.539062 MB of memory in use. ENERGY: 285440 707.7904 2083.0757 1954.5917 115.8486 -206507.1722 17963.5024 121.7451 0.0000 34203.0751 -149357.5432 298.7040 -183560.6183 -149259.4845 299.4915 -64.3052 -36.4596 556801.6155 -10.7287 -11.0377 PRESSURE: 285480 -138.914 66.4397 234.878 103.723 -95.868 -5.1853 240.307 46.5521 -115.659 GPRESSURE: 285480 -52.6023 104.202 149.412 130.228 -55.2472 75.005 207.545 58.0956 -152.628 PRESSAVG: 285480 -44.9846 -100.04 1.02828 -47.856 -35.5793 -82.4713 53.2711 -4.83714 -27.2324 GPRESSAVG: 285480 -44.7367 -97.1314 4.73581 -49.7519 -42.907 -76.5347 49.5225 -2.45366 -19.7974 TIMING: 285480 CPU: 866.383, 0.00290075/step Wall: 866.383, 0.00290075/step, 0.172852 hours remaining, 207.539062 MB of memory in use. ENERGY: 285480 719.0488 2106.2157 1952.1470 101.6862 -206239.6352 17651.0346 126.5348 0.0000 34112.4710 -149470.4971 297.9127 -183582.9681 -149378.3450 298.2171 -116.8136 -86.8260 556761.9237 -35.9321 -35.8137 PRESSURE: 285520 118.686 70.2481 107.583 64.4365 -112.946 -192.759 101.372 -197.488 -151.004 GPRESSURE: 285520 104.063 54.1767 154.775 104.682 -68.6618 -245.639 82.856 -147.045 -81.2906 PRESSAVG: 285520 -27.2866 66.6428 98.3229 88.4323 -6.24322 -83.2329 95.1418 -71.6742 -46.36 GPRESSAVG: 285520 -25.6999 71.8354 102.808 85.2772 -2.8908 -85.3028 95.9951 -76.5615 -49.93 TIMING: 285520 CPU: 866.499, 0.00289862/step Wall: 866.499, 0.00289862/step, 0.172693 hours remaining, 207.539062 MB of memory in use. ENERGY: 285520 747.5337 2130.5502 1976.4675 114.9976 -206451.4441 17870.6185 116.6618 0.0000 34037.9499 -149456.6649 297.2619 -183494.6148 -149372.3958 297.7152 -48.4213 -15.2964 555606.4962 -26.6300 -26.1736 PRESSURE: 285560 -169.484 -21.8726 -113.431 -73.134 -227.221 17.7118 -99.6031 -60.3345 20.4976 GPRESSURE: 285560 -120.535 12.3894 -42.3872 -52.4884 -158.081 72.1491 -116.131 -38.2108 10.776 PRESSAVG: 285560 -65.5809 29.3879 -33.0989 -0.995826 15.6741 -95.6151 -34.0369 -134.049 -71.9697 GPRESSAVG: 285560 -64.2385 28.5604 -29.6816 4.46644 14.5683 -104.363 -42.3487 -133.801 -71.1657 TIMING: 285560 CPU: 866.615, 0.00290659/step Wall: 866.615, 0.00290659/step, 0.173136 hours remaining, 207.539062 MB of memory in use. ENERGY: 285560 738.9727 1996.0341 1972.9852 121.1426 -206494.9127 17714.5134 105.6810 0.0000 34394.7692 -149450.8145 300.3781 -183845.5838 -149345.4212 298.3655 -125.4026 -89.2798 555428.5167 -40.6255 -40.2786 PRESSURE: 285600 67.2943 209.638 -5.5893 82.9979 -22.7116 -44.7591 -64.7721 -0.0529616 211.805 GPRESSURE: 285600 92.7532 193.033 20.0864 43.1887 -1.27767 -34.9468 -70.8428 -22.9943 252.624 PRESSAVG: 285600 -36.9797 96.6726 52.9987 12.1196 39.1786 -34.1184 30.4012 -76.6377 100.326 GPRESSAVG: 285600 -35.1685 98.4117 45.756 4.68814 40.9038 -39.6148 34.7543 -71.1788 95.6289 TIMING: 285600 CPU: 866.732, 0.00290651/step Wall: 866.732, 0.00290651/step, 0.173099 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 285600 743.8662 2045.1480 1973.3685 109.8451 -206636.1460 17965.3107 103.2265 0.0000 34171.1182 -149524.2628 298.4249 -183695.3810 -149422.5854 298.6666 85.4625 114.7000 553799.7122 34.1749 33.7881 PRESSURE: 285640 249.625 105.9 19.3283 -57.2152 17.6313 -254.172 34.8566 -63.8815 321.982 GPRESSURE: 285640 306.301 121.369 -48.043 -148.371 13.0939 -227.851 10.4233 -74.2236 363.327 PRESSAVG: 285640 40.8698 82.2176 -36.4231 -66.4624 -118.918 -238.326 -51.3298 -102.92 45.1751 GPRESSAVG: 285640 37.7474 89.6923 -33.5792 -67.9215 -118.157 -229.476 -53.0843 -96.3546 49.1369 TIMING: 285640 CPU: 866.848, 0.00290661/step Wall: 866.848, 0.00290661/step, 0.173072 hours remaining, 207.539062 MB of memory in use. ENERGY: 285640 715.8855 2019.1743 1988.4359 120.8221 -206740.2902 18019.1183 120.4807 0.0000 34204.7832 -149551.5902 298.7189 -183756.3734 -149454.0908 297.4942 196.4130 227.5739 554550.0318 -10.9578 -10.4244 PRESSURE: 285680 3.4951 64.4538 18.1107 -113.411 -18.3945 -174.967 -46.7328 63.908 83.0637 GPRESSURE: 285680 15.9561 111.737 -13.0237 -149.59 37.3017 -138.486 -2.76917 119.829 103.083 PRESSAVG: 285680 30.1673 153.36 147.168 -19.3527 -56.6459 -135.22 127.857 85.1789 39.6556 GPRESSAVG: 285680 27.8895 152.644 148.754 -14.6803 -51.8342 -133.26 135.137 80.8268 37.0638 TIMING: 285680 CPU: 866.964, 0.00291077/step Wall: 866.964, 0.00291077/step, 0.173288 hours remaining, 207.539062 MB of memory in use. ENERGY: 285680 725.0930 2127.9458 1972.9821 109.3009 -206749.2961 18016.6795 127.4328 0.0000 34264.7667 -149405.0954 299.2427 -183669.8621 -149311.6219 298.7804 22.7215 52.1137 554742.4695 4.3924 4.3730 PRESSURE: 285720 135.368 383.092 242.729 223.401 87.0629 -330.448 64.3042 -84.5824 197.413 GPRESSURE: 285720 157.766 352.763 214.366 234.191 130.524 -520.661 58.6721 -37.5897 236.986 PRESSAVG: 285720 15.5346 137.108 147.47 -38.4192 67.2512 -362.428 17.6457 -115.328 -37.9099 GPRESSAVG: 285720 21.0391 121.079 140.823 -34.5595 64.6679 -371.824 15.001 -116.718 -40.2763 TIMING: 285720 CPU: 867.081, 0.00290612/step Wall: 867.081, 0.00290612/step, 0.172979 hours remaining, 207.539062 MB of memory in use. ENERGY: 285720 679.5737 2036.6916 1971.4744 107.6183 -206639.6962 18038.5153 124.7758 0.0000 34342.5296 -149338.5175 299.9219 -183681.0471 -149240.7424 299.0552 139.9478 175.0920 555381.2143 14.9586 15.1436 PRESSURE: 285760 -127.079 135.516 219.763 58.5318 -67.1809 -262.826 78.5407 -89.673 -80.6171 GPRESSURE: 285760 -81.7198 107.727 204.061 46.4699 -56.7913 -378.141 -6.45715 9.69169 -53.5858 PRESSAVG: 285760 -6.95035 164.965 224.862 47.6801 -88.3108 -292.926 42.751 -73.1338 94.2702 GPRESSAVG: 285760 -11.9221 166.156 224.246 44.1025 -87.29 -281.058 43.2046 -79.1135 99.2931 TIMING: 285760 CPU: 867.198, 0.00292702/step Wall: 867.198, 0.00292702/step, 0.17419 hours remaining, 207.539062 MB of memory in use. ENERGY: 285760 725.7097 2071.8567 1977.7075 121.0161 -206229.8602 17820.1321 121.2534 0.0000 34097.7864 -149294.3982 297.7844 -183392.1846 -149197.4478 297.8450 -91.6255 -64.0323 557354.9224 -0.3303 0.0270 PRESSURE: 285800 -289.006 2.30901 222.719 83.6504 30.6346 -268.002 163.8 -145.053 238.492 GPRESSURE: 285800 -208.973 45.9533 199.558 2.23848 57.7894 -222.053 225.475 -171.952 227.027 PRESSAVG: 285800 -138.477 69.581 220.512 75.2976 69.9166 -234.615 113.662 -103.97 139.782 GPRESSAVG: 285800 -136.623 78.9757 226.039 70.2477 67.7917 -234.55 119.901 -102.149 141.599 TIMING: 285800 CPU: 867.313, 0.00288102/step Wall: 867.313, 0.00288102/step, 0.171421 hours remaining, 207.539062 MB of memory in use. ENERGY: 285800 759.9340 2082.0345 1968.6584 121.4423 -206433.2355 17837.9463 120.7646 0.0000 34256.4961 -149285.9594 299.1705 -183542.4555 -149186.8356 299.0770 -6.6266 25.2810 557275.4056 23.7405 24.2560 PRESSURE: 285840 -105.158 -148.424 72.2832 -20.824 10.4056 -35.7091 92.913 22.565 356.551 GPRESSURE: 285840 -41.3439 -68.8939 73.4958 -76.1452 20.0065 -104.568 77.995 28.7703 358.505 PRESSAVG: 285840 -106.707 -91.774 65.0308 10.1782 -71.4197 -244.616 52.8736 -123.23 199.382 GPRESSAVG: 285840 -102.909 -88.9333 64.0748 14.0484 -68.17 -254.863 47.2284 -122.658 191.099 TIMING: 285840 CPU: 867.429, 0.00289504/step Wall: 867.429, 0.00289504/step, 0.172223 hours remaining, 207.539062 MB of memory in use. ENERGY: 285840 748.2848 2068.0682 1975.5476 107.9231 -206327.9630 17771.4168 123.2029 0.0000 34243.8519 -149289.6678 299.0601 -183533.5197 -149196.5997 298.9116 87.2661 112.3893 556820.9372 7.0851 6.6732 PRESSURE: 285880 -84.3512 -203.727 -93.2889 -88.3175 -138.538 -120.441 6.8964 -193.995 -111.347 GPRESSURE: 285880 -17.1155 -139.838 -160.527 -83.4254 -67.41 -118.201 131.635 -201.066 -162.613 PRESSAVG: 285880 -89.3169 -154.474 14.0388 -15.7483 -53.0626 -52.8205 91.2706 -64.7161 158.544 GPRESSAVG: 285880 -90.8674 -167.35 15.1205 -15.5459 -56.1959 -40.9405 92.7876 -55.5843 162.992 TIMING: 285880 CPU: 867.546, 0.00291974/step Wall: 867.546, 0.00291974/step, 0.173659 hours remaining, 207.539062 MB of memory in use. ENERGY: 285880 727.5752 2059.1637 1968.3369 116.3438 -206168.3002 17763.9549 115.1347 0.0000 33998.8435 -149418.9475 296.9204 -183417.7910 -149321.3547 298.0184 -111.4120 -82.3795 557133.2558 5.3881 5.3095 PRESSURE: 285920 136.503 -99.8174 -123.007 -11.4347 63.8768 4.74065 -68.5512 -164.604 158.577 GPRESSURE: 285920 168.588 -171.992 -155.248 10.7281 66.807 -51.221 -10.4249 -70.7749 219.252 PRESSAVG: 285920 32.1452 -205.558 -51.4574 -99.5598 35.0975 23.3134 15.2384 -96.4073 60.4988 GPRESSAVG: 285920 31.169 -195.666 -60.2857 -112.426 36.527 15.4283 15.1361 -98.3346 61.3895 TIMING: 285920 CPU: 867.663, 0.00292991/step Wall: 867.663, 0.00292991/step, 0.174232 hours remaining, 207.539062 MB of memory in use. ENERGY: 285920 733.6515 2071.9254 1980.2935 108.3690 -206607.3331 18052.3490 111.8699 0.0000 34152.0165 -149396.8582 298.2581 -183548.8747 -149299.6592 298.5593 119.6523 151.5490 556637.7236 42.5805 43.0285 PRESSURE: 285960 220.78 -141.581 63.4134 -126.699 -4.67301 82.924 120.785 -147.823 136.045 GPRESSURE: 285960 328.234 -113.551 33.255 -74.2043 -28.2219 46.357 166.874 -91.0061 144.043 PRESSAVG: 285960 107.556 -174.564 -89.6063 -125.272 -23.2029 5.26646 -16.8228 -200.493 -112.884 GPRESSAVG: 285960 107.989 -170.614 -75.9367 -112.64 -24.6305 7.21998 -21.5679 -202.845 -113.205 TIMING: 285960 CPU: 867.779, 0.00290075/step Wall: 867.779, 0.00290075/step, 0.172465 hours remaining, 207.539062 MB of memory in use. ENERGY: 285960 716.6394 2099.3509 1952.5441 105.8958 -206614.6762 18069.5572 117.2310 0.0000 34167.0371 -149386.4208 298.3892 -183553.4579 -149289.1243 298.0372 117.3840 148.0182 556583.8020 -9.5101 -9.9489 PRESSURE: 286000 -125.533 78.4734 -186.831 11.6233 73.9794 71.5066 -57.9885 -125.864 92.7063 GPRESSURE: 286000 -92.213 91.651 -205.641 -39.8115 79.2468 55.089 -64.2411 -160.726 147.36 PRESSAVG: 286000 -105.582 -13.5762 -136.113 -52.8855 40.8112 4.39849 -65.4214 -217.316 -28.8955 GPRESSAVG: 286000 -105.41 -30.3403 -139.935 -44.8075 40.1465 1.52561 -59.4829 -217.354 -26.9421 TIMING: 286000 CPU: 867.895, 0.0029059/step Wall: 867.895, 0.0029059/step, 0.172739 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 286000 722.5831 2088.0799 1962.7297 110.4348 -206383.3113 17960.1519 122.9920 0.0000 34039.8739 -149376.4660 297.2787 -183416.3399 -149280.5200 297.8741 13.7176 44.7978 557138.6418 -31.2221 -30.7351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 286000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 286000 WRITING COORDINATES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 286000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286040 29.8159 120.722 -196.941 56.1802 111.204 -58.0478 50.4778 -164.894 149.578 GPRESSURE: 286040 94.8699 151.588 -132.675 62.2251 160.103 -176.286 3.50717 -14.9558 121.823 PRESSAVG: 286040 -7.11142 57.616 -265.539 -7.36278 28.2732 -21.0868 -62.5292 -164.262 -51.0978 GPRESSAVG: 286040 -11.8549 72.9146 -271.235 -18.6339 26.9009 -17.596 -58.1852 -174.946 -45.7783 TIMING: 286040 CPU: 868.063, 0.00419995/step Wall: 868.063, 0.00419994/step, 0.249617 hours remaining, 207.539062 MB of memory in use. ENERGY: 286040 683.4642 2100.2303 1944.1490 116.4219 -206584.8818 18116.0837 123.6451 0.0000 34124.2448 -149376.6429 298.0155 -183500.8877 -149280.9912 299.1310 96.8657 125.5986 556701.7413 -9.9787 -10.2441 PRESSURE: 286080 -71.6455 -94.8498 -52.0726 -123.035 -70.6688 91.5642 94.6556 -35.2119 -93.1221 GPRESSURE: 286080 -44.6388 -90.5416 -119.181 -53.3842 -78.0805 31.5914 103.163 -82.8733 -11.9409 PRESSAVG: 286080 -36.1218 -48.9359 -202.074 -112.416 13.9463 48.8678 18.8462 -65.9613 55.9216 GPRESSAVG: 286080 -32.5237 -53.2083 -200.413 -101.938 13.0198 47.4584 12.5174 -55.8394 52.741 TIMING: 286080 CPU: 868.18, 0.00291815/step Wall: 868.18, 0.00291815/step, 0.173403 hours remaining, 207.539062 MB of memory in use. ENERGY: 286080 768.9194 2056.5496 1978.9901 123.3361 -206193.9740 17800.9008 118.0645 0.0000 33997.9809 -149349.2326 296.9128 -183347.2135 -149250.3943 297.9975 -78.4788 -44.8867 556775.4428 11.2487 11.0790 PRESSURE: 286120 136.173 37.8484 -182.673 62.8319 153.279 -26.6254 -92.9025 -42.5602 240.688 GPRESSURE: 286120 199.442 94.3024 -170.319 71.0877 148.869 17.7318 -93.1154 7.29659 278.758 PRESSAVG: 286120 46.8397 89.5925 -37.8137 98.3231 -153.948 1.39492 67.1126 -96.1523 72.7265 GPRESSAVG: 286120 49.0132 88.205 -41.9219 94.5487 -156.028 5.24969 66.8392 -102.448 73.5563 TIMING: 286120 CPU: 868.295, 0.00288733/step Wall: 868.295, 0.00288734/step, 0.17154 hours remaining, 207.539062 MB of memory in use. ENERGY: 286120 704.3520 2051.6806 1976.9734 117.2710 -206722.7748 18169.9492 115.5181 0.0000 34234.6285 -149352.4021 298.9795 -183587.0306 -149257.3967 297.8430 176.7133 209.0230 555853.7839 -11.4605 -11.1529 PRESSURE: 286160 -97.2272 -82.1292 143.46 -22.8499 -77.1333 -9.32452 100.577 112.253 -86.4623 GPRESSURE: 286160 -63.5072 -140.565 49.8105 -20.9312 -13.5677 23.1713 180.035 64.9758 -70.1745 PRESSAVG: 286160 13.4165 52.8803 -0.672924 101.535 86.112 7.1192 26.6648 71.0603 -46.4882 GPRESSAVG: 286160 15.7644 56.7021 3.88786 102.98 88.7175 1.49824 22.21 76.0913 -51.7544 TIMING: 286160 CPU: 868.411, 0.00288729/step Wall: 868.411, 0.00288729/step, 0.171505 hours remaining, 207.539062 MB of memory in use. ENERGY: 286160 716.8822 2051.8635 1990.0274 120.6322 -206318.9075 17695.7007 106.8677 0.0000 34246.2193 -149390.7145 299.0808 -183636.9338 -149293.2802 298.8244 -86.9409 -49.0831 557026.2752 17.6801 17.5758 PRESSURE: 286200 -159.063 -233.367 97.1277 -232.281 -189.756 -257.654 -48.355 4.59675 72.4598 GPRESSURE: 286200 -92.798 -214.865 159.52 -222.192 -136.772 -220.494 -4.58768 -58.3076 62.8472 PRESSAVG: 286200 -114.848 -52.4195 107.282 -20.3104 64.5398 -98.8592 -1.61807 124.46 -42.5369 GPRESSAVG: 286200 -123.187 -57.7298 115.165 -24.7439 67.9395 -89.5954 -1.77877 118.407 -37.5635 TIMING: 286200 CPU: 868.527, 0.00291472/step Wall: 868.527, 0.00291472/step, 0.173102 hours remaining, 207.539062 MB of memory in use. ENERGY: 286200 773.4942 2051.1436 1984.7170 127.2908 -206398.5280 17767.4974 120.0177 0.0000 34098.9288 -149475.4384 297.7944 -183574.3672 -149376.3650 297.5373 -92.1200 -55.5741 557003.1883 -30.9484 -30.9369 PRESSURE: 286240 -308.333 -47.6428 174.527 -97.44 5.98238 -116.256 -18.2285 13.6711 -131.943 GPRESSURE: 286240 -307.638 -44.7812 173.687 -135.74 82.1855 -133.645 26.9924 46.2667 -98.1906 PRESSAVG: 286240 -27.1521 -19.3442 153.998 -51.0735 24.3775 -155.384 -16.21 50.0144 23.8409 GPRESSAVG: 286240 -23.0432 -16.9686 144.544 -45.9997 28.1179 -159.294 -17.6813 50.3926 16.4445 TIMING: 286240 CPU: 868.643, 0.00288114/step Wall: 868.643, 0.00288114/step, 0.171076 hours remaining, 207.539062 MB of memory in use. ENERGY: 286240 772.6536 2039.0718 1958.2066 112.6512 -206267.3782 17667.1386 118.3202 0.0000 34059.3251 -149540.0111 297.4486 -183599.3362 -149445.1848 297.5676 -144.7646 -107.8810 557441.1126 7.0221 7.1730 PRESSURE: 286280 -522.767 -73.1721 124.611 -121.257 -102.699 -115.579 21.0433 -64.653 28.2476 GPRESSURE: 286280 -505.579 -132.533 117.023 -132.539 -80.2208 -126.379 21.1416 -103.125 98.7513 PRESSAVG: 286280 -162.82 -68.1899 199.634 -118.907 12.0359 -231.502 43.2529 -144.998 65.9906 GPRESSAVG: 286280 -162.468 -58.9903 196.446 -129.458 6.95762 -225.79 48.0872 -153.047 71.6238 TIMING: 286280 CPU: 868.759, 0.00289938/step Wall: 868.759, 0.00289938/step, 0.172126 hours remaining, 207.539062 MB of memory in use. ENERGY: 286280 765.9596 1998.1544 1961.8110 134.3573 -206178.5639 17555.8418 115.2599 0.0000 34080.7796 -149566.4003 297.6359 -183647.1799 -149468.2705 297.8807 -199.0728 -162.3495 556810.7091 -28.2646 -27.9623 PRESSURE: 286320 -247.72 146.229 28.4279 146.22 258.234 -111.769 1.92682 -171.345 380.165 GPRESSURE: 286320 -242.456 116.974 33.8444 74.7431 303.111 -76.0312 -22.8507 -171.731 427.205 PRESSAVG: 286320 -204.998 62.7821 26.038 42.6318 -22.8267 9.71896 -31.7024 4.07047 208.443 GPRESSAVG: 286320 -201.618 52.6658 27.9815 44.709 -26.2392 4.47244 -35.0157 13.7432 206.723 TIMING: 286320 CPU: 868.875, 0.00290204/step Wall: 868.875, 0.00290203/step, 0.172252 hours remaining, 207.539062 MB of memory in use. ENERGY: 286320 737.6653 2107.3201 1995.8888 109.7358 -206791.7118 18177.9199 119.7443 0.0000 33931.0600 -149612.3777 296.3284 -183543.4377 -149522.2175 297.8108 130.2262 162.6199 556244.8713 -6.4608 -7.0448 PRESSURE: 286360 261.038 -119.665 12.3112 -118.582 -27.9474 162.793 52.3954 35.7971 123.853 GPRESSURE: 286360 249.855 -43.0179 -43.7439 -68.2638 -7.41934 165.418 93.5151 81.6526 211.377 PRESSAVG: 286360 -38.1302 97.7469 -47.3346 98.3756 54.1786 128.023 -42.4193 28.1928 98.3695 GPRESSAVG: 286360 -50.077 93.827 -35.5389 102.872 62.6298 131.239 -41.4771 30.9214 101.494 TIMING: 286360 CPU: 868.991, 0.00292029/step Wall: 868.991, 0.00292029/step, 0.173303 hours remaining, 207.539062 MB of memory in use. ENERGY: 286360 707.6898 2077.2310 1971.2878 110.9835 -206742.2509 18028.4914 111.1765 0.0000 34151.7110 -149583.6798 298.2554 -183735.3908 -149491.2408 297.5741 118.9810 151.2709 556109.3051 38.1393 38.0156 PRESSURE: 286400 -184.855 -65.4184 75.4017 -83.7328 87.0632 -51.4664 118.996 -172.921 346.986 GPRESSURE: 286400 -120.101 -48.1709 -4.16491 -62.5652 152.489 -1.04688 178.214 -182.976 309.195 PRESSAVG: 286400 -95.3336 -56.8114 2.71567 -60.6749 -134.216 129.947 47.0662 10.6654 143.906 GPRESSAVG: 286400 -88.3597 -54.53 1.98873 -66.0185 -136.804 132.524 37.1244 4.1771 139.831 TIMING: 286400 CPU: 869.109, 0.00294551/step Wall: 869.109, 0.00294551/step, 0.174767 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 286400 707.3597 2060.7296 1963.9976 126.5024 -206408.5803 17788.5589 113.7916 0.0000 34116.9217 -149530.7186 297.9516 -183647.6403 -149432.4632 298.1152 83.0646 113.8609 556287.8472 -28.5478 -28.4442 PRESSURE: 286440 152.183 93.4359 11.6562 14.8299 5.32018 94.6819 57.9059 -5.12853 -25.7983 GPRESSURE: 286440 165.401 151.277 -35.055 18.2403 52.6435 226.628 72.9107 -37.3407 5.80166 PRESSAVG: 286440 -99.908 51.3964 25.4262 -5.65449 -27.9311 18.7352 71.4034 -90.989 216.354 GPRESSAVG: 286440 -99.3048 50.2477 26.5398 1.08108 -25.1827 11.9296 79.3073 -77.884 212.772 TIMING: 286440 CPU: 869.226, 0.00290916/step Wall: 869.226, 0.00290916/step, 0.172578 hours remaining, 207.539062 MB of memory in use. ENERGY: 286440 746.4889 2064.2189 2000.1134 115.9638 -206826.9303 18053.3369 112.8570 0.0000 34180.4189 -149553.5325 298.5061 -183733.9514 -149455.3194 298.0863 43.9017 74.6153 556107.6057 29.5049 29.4280 PRESSURE: 286480 -161.019 145.091 -283.29 22.6479 -158.773 25.2326 -226.141 20.8374 92.9998 GPRESSURE: 286480 -41.1267 111.819 -289.273 37.428 -149.681 -28.9435 -168.992 41.846 59.0469 PRESSAVG: 286480 -5.09792 93.5369 -114.331 -7.73098 120.267 41.5928 -45.3943 -12.641 -144.107 GPRESSAVG: 286480 -3.91908 102.481 -119.747 -9.06984 116.187 45.5794 -50.5168 -20.7086 -141.314 TIMING: 286480 CPU: 869.344, 0.00296394/step Wall: 869.344, 0.00296394/step, 0.175795 hours remaining, 207.539062 MB of memory in use. ENERGY: 286480 742.5518 2037.7795 1954.3083 132.0695 -206551.3840 17882.0318 112.3646 0.0000 34236.2625 -149454.0159 298.9938 -183690.2784 -149355.7679 297.6040 -75.5976 -43.9204 556935.3628 -9.6459 -9.6823 PRESSURE: 286520 151.629 112.75 3.31997 7.20548 -102.028 -309.906 -25.3248 -219.335 257.703 GPRESSURE: 286520 116.24 172.656 100.707 -53.1425 -38.2345 -205.977 -51.368 -240.377 317.704 PRESSAVG: 286520 -73.5675 22.2483 -73.3296 -89.859 -84.5322 -152.329 -66.9868 -108.137 84.1301 GPRESSAVG: 286520 -79.0076 14.0584 -75.7511 -88.3337 -81.1022 -153.856 -56.0424 -106.095 86.2506 TIMING: 286520 CPU: 869.46, 0.00289194/step Wall: 869.46, 0.00289193/step, 0.171492 hours remaining, 207.539062 MB of memory in use. ENERGY: 286520 715.2613 2056.3194 1957.9767 114.7451 -206921.0238 18157.7417 113.6811 0.0000 34367.1954 -149438.1033 300.1373 -183805.2986 -149345.7333 298.8951 102.4346 131.9035 555878.1992 -24.6565 -24.6198 PRESSURE: 286560 -111.857 292.038 2.16896 189.632 -50.7376 -73.023 -53.4212 7.67506 -276.861 GPRESSURE: 286560 -41.8062 280.437 82.1935 65.1847 -15.1078 -52.7532 -100.286 45.1991 -274.429 PRESSAVG: 286560 42.6338 201.303 143.945 97.5591 -11.5483 -72.9739 86.9504 31.6396 41.8619 GPRESSAVG: 286560 43.3214 200.438 143.519 97.9403 -12.6727 -80.8576 78.4438 35.7462 41.3316 TIMING: 286560 CPU: 869.577, 0.00292254/step Wall: 869.577, 0.00292255/step, 0.173274 hours remaining, 207.539062 MB of memory in use. ENERGY: 286560 715.9105 2045.7446 1970.5395 97.7624 -206353.3480 17748.9639 121.7881 0.0000 34278.1186 -149374.5203 299.3593 -183652.6390 -149273.2774 298.3131 -146.4852 -110.4477 556792.4584 24.3158 23.9934 PRESSURE: 286600 117.276 -84.098 -237.585 -110.908 -153.859 -102.006 -262.625 -75.0388 1.6209 GPRESSURE: 286600 138.813 -153.901 -211.209 -102.416 -154.34 -33.9877 -159.958 -82.9462 74.1689 PRESSAVG: 286600 -9.4634 18.4931 -41.8751 -53.2954 -164.67 -62.7523 -67.691 -10.3081 26.2556 GPRESSAVG: 286600 -10.4188 14.2201 -37.7787 -57.7648 -166.981 -56.4673 -61.7794 -16.1842 30.0375 TIMING: 286600 CPU: 869.694, 0.00292906/step Wall: 869.694, 0.00292906/step, 0.173628 hours remaining, 207.539062 MB of memory in use. ENERGY: 286600 710.9880 2084.2936 1977.6611 119.5737 -206448.2857 17842.6620 117.4110 0.0000 34260.0571 -149335.6393 299.2016 -183595.6964 -149243.9210 298.5061 -11.6540 19.5475 556076.3526 -49.2925 -49.1209 PRESSURE: 286640 41.8553 -88.868 50.5302 -100.01 -0.698859 -19.6702 -4.89151 -12.8726 102.107 GPRESSURE: 286640 43.7518 -128.29 3.25374 -137.58 86.6071 -4.48419 -91.7015 -3.69382 138.528 PRESSAVG: 286640 84.0668 -112.638 -12.0679 -121.153 -53.186 4.23402 -54.9838 17.7658 106.941 GPRESSAVG: 286640 82.745 -105.967 -10.7298 -124.849 -48.3177 3.72408 -57.1495 11.5678 105.361 TIMING: 286640 CPU: 869.814, 0.00299476/step Wall: 869.814, 0.00299476/step, 0.17749 hours remaining, 207.539062 MB of memory in use. ENERGY: 286640 756.5686 2043.4378 1984.3326 111.8708 -206368.8905 17901.3883 107.7086 0.0000 34162.5682 -149301.0157 298.3502 -183463.5839 -149209.0742 298.2706 47.7546 89.6291 555990.0343 45.9405 46.5961 PRESSURE: 286680 -278.444 -118.784 15.4297 -149.756 -50.0728 -219.627 -63.8721 -201.614 -55.7872 GPRESSURE: 286680 -216.692 -1.59095 4.71527 -184.141 -11.4607 -253.421 -76.4194 -219.231 -59.9589 PRESSAVG: 286680 -51.2361 -26.6674 -33.3475 -48.9694 -0.756155 -43.8512 -88.4919 -47.4418 -29.0459 GPRESSAVG: 286680 -47.9334 -27.3557 -33.388 -48.3462 -0.20339 -49.7727 -86.215 -43.6374 -33.4152 TIMING: 286680 CPU: 869.934, 0.00299622/step Wall: 869.934, 0.00299622/step, 0.177542 hours remaining, 207.539062 MB of memory in use. ENERGY: 286680 784.5354 2085.7816 1974.3887 121.1588 -206248.8876 17701.0189 105.9246 0.0000 34227.2028 -149248.8769 298.9147 -183476.0797 -149162.3473 299.3848 -128.1012 -96.0372 556494.4585 -27.0127 -27.1840 PRESSURE: 286720 113.826 173.545 -73.9511 124.336 486.968 -18.2735 -112.151 75.2396 -56.1057 GPRESSURE: 286720 172.632 139.559 -119.116 186.434 528.888 3.93187 -56.505 22.6924 -55.3613 PRESSAVG: 286720 -76.4424 19.1634 61.2537 -23.2011 207.799 -142.959 -19.3043 -97.7921 -43.2462 GPRESSAVG: 286720 -74.8646 18.1864 56.8762 -24.2031 196.882 -139.195 -26.6283 -100.097 -34.0344 TIMING: 286720 CPU: 870.052, 0.00295252/step Wall: 870.052, 0.00295252/step, 0.17492 hours remaining, 207.539062 MB of memory in use. ENERGY: 286720 737.9509 1987.4774 1964.5793 115.1125 -206408.7520 17951.3740 110.6377 0.0000 34308.3528 -149233.2675 299.6234 -183541.6203 -149140.9273 298.1440 181.5630 215.3865 556002.6533 29.3701 29.3277 PRESSURE: 286760 -242.036 61.7334 -146.389 52.6365 -108.317 124.046 -150.16 294.568 -192.335 GPRESSURE: 286760 -201.48 100.643 -148.577 33.2559 -82.7744 162.702 -99.0177 229.633 -158.002 PRESSAVG: 286760 -118.712 46.2933 -75.5266 9.15028 124.149 -48.8906 -98.225 105.149 -12.1721 GPRESSAVG: 286760 -119.88 50.6087 -67.5684 13.4929 132.27 -45.5817 -92.2468 108.979 -18.8313 TIMING: 286760 CPU: 870.169, 0.00292574/step Wall: 870.169, 0.00292574/step, 0.173302 hours remaining, 207.539062 MB of memory in use. ENERGY: 286760 728.2197 2095.2249 1984.4430 108.5273 -206191.5209 17630.3837 108.3457 0.0000 34328.0172 -149208.3594 299.7951 -183536.3766 -149109.6081 298.9535 -180.8959 -147.4186 556521.0265 -2.2450 -2.1471 PRESSURE: 286800 38.5908 5.81053 -192.53 21.2858 293.122 29.6183 -152.243 161.44 33.187 GPRESSURE: 286800 143.254 -83.5133 -273.723 41.6208 283.108 -19.8398 -139.222 196.066 44.2631 PRESSAVG: 286800 -23.5692 94.7486 -131.286 94.4876 87.3875 -30.8769 -114.687 127.977 -84.8607 GPRESSAVG: 286800 -18.993 98.0288 -133.832 90.5044 86.8682 -27.9996 -116.709 126.131 -88.9395 TIMING: 286800 CPU: 870.285, 0.00291279/step Wall: 870.285, 0.00291279/step, 0.172502 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 286800 732.2928 2031.8489 1959.2491 104.6289 -206628.5346 18000.4212 113.0249 0.0000 34427.1768 -149259.8920 300.6611 -183687.0688 -149162.1718 299.0938 121.6332 156.8752 556734.5543 -7.0141 -7.0215 PRESSURE: 286840 -101.266 -49.0109 -112.34 21.3632 222.528 -56.5248 -38.9364 16.6423 36.9795 GPRESSURE: 286840 -50.3328 32.3316 -83.8208 -33.2309 260.868 -71.3358 -51.1703 53.4041 53.8243 PRESSAVG: 286840 -54.1268 -14.1705 -137.257 30.0515 21.8534 -142.446 -68.4218 -49.0072 -46.6393 GPRESSAVG: 286840 -62.0537 -18.0287 -141.971 29.0201 27.3371 -154.763 -67.021 -44.2575 -42.937 TIMING: 286840 CPU: 870.403, 0.00293782/step Wall: 870.403, 0.00293782/step, 0.173952 hours remaining, 207.539062 MB of memory in use. ENERGY: 286840 740.3563 2089.5723 1963.8875 121.4892 -206608.5183 17943.7517 114.7925 0.0000 34421.3052 -149213.3637 300.6098 -183634.6689 -149116.5110 299.7345 52.7471 88.1197 557369.8885 -26.3042 -25.8845 PRESSURE: 286880 20.9059 -122.47 34.5714 -65.6058 -63.4549 126.181 71.2614 146.771 57.5019 GPRESSURE: 286880 32.3181 -122.387 141.249 -75.5612 -43.8534 117.749 -22.7636 159.36 107.262 PRESSAVG: 286880 0.318419 5.53269 47.9096 84.1726 9.16949 63.2747 108.272 111.936 34.6622 GPRESSAVG: 286880 1.8014 1.96338 42.8209 91.5076 2.14145 79.4465 105.113 106.332 39.1824 TIMING: 286880 CPU: 870.518, 0.00289186/step Wall: 870.518, 0.00289186/step, 0.171198 hours remaining, 207.539062 MB of memory in use. ENERGY: 286880 709.6610 2170.1975 1989.1235 123.1924 -206523.7646 17908.9349 113.4612 0.0000 34147.5508 -149361.6433 298.2191 -183509.1942 -149267.7537 298.4006 4.9843 31.9088 556558.1631 14.7167 14.3751 PRESSURE: 286920 -254.118 130.865 81.0687 88.2474 -234.26 175.205 61.2953 68.6783 178.678 GPRESSURE: 286920 -257.816 158.667 77.4021 20.3922 -169.986 148.433 14.4443 117.537 225.307 PRESSAVG: 286920 -52.7645 11.211 38.4256 11.737 -51.5305 59.2496 44.6277 20.99 116.585 GPRESSAVG: 286920 -55.5373 12.8855 52.6599 8.62716 -46.6138 50.3071 41.4152 25.917 116.791 TIMING: 286920 CPU: 870.637, 0.00295802/step Wall: 870.637, 0.00295802/step, 0.175082 hours remaining, 207.539062 MB of memory in use. ENERGY: 286920 744.3456 2146.6388 1954.8152 122.3422 -206268.1845 17708.3790 116.9297 0.0000 34130.6024 -149344.1316 298.0710 -183474.7340 -149244.1550 298.1748 -103.2335 -67.4984 556754.0144 4.0965 4.8801 PRESSURE: 286960 -26.0853 -21.4082 -67.6213 -74.8053 -22.6469 -36.7353 -65.6047 -182.157 78.6013 GPRESSURE: 286960 31.8849 31.7563 -69.7482 -95.7189 -26.4193 -4.78163 -35.3611 -72.5157 118.683 PRESSAVG: 286960 -31.6974 3.78445 47.2059 -54.2913 19.3294 80.8889 36.4442 -37.5685 18.3993 GPRESSAVG: 286960 -24.4734 5.2389 43.0923 -50.6613 14.6692 76.6171 37.4598 -41.7278 13.7261 TIMING: 286960 CPU: 870.753, 0.00291139/step Wall: 870.753, 0.00291139/step, 0.172289 hours remaining, 207.539062 MB of memory in use. ENERGY: 286960 723.3825 2117.7687 1982.4906 108.7174 -206193.7567 17725.1671 112.1209 0.0000 34004.0145 -149420.0950 296.9655 -183424.1095 -149323.1281 297.8489 9.9563 41.3827 555580.5498 2.0104 1.3073 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 287000 WRITING COORDINATES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 287000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 287000 -27.7433 -130.138 106.195 -174.103 43.7295 211.936 58.7732 30.9266 -7.0708 GPRESSURE: 287000 19.5731 -68.5214 175.748 -247.667 78.9682 184.192 82.1967 8.71454 8.17838 PRESSAVG: 287000 18.616 -25.9659 -31.3335 -75.1742 -184.664 95.9304 -36.5725 -77.9915 218.521 GPRESSAVG: 287000 17.4964 -24.6763 -35.0523 -85.7369 -182.702 93.1521 -21.493 -71.2009 216.222 TIMING: 287000 CPU: 870.912, 0.0039774/step Wall: 870.912, 0.0039774/step, 0.235329 hours remaining, 207.664062 MB of memory in use. ENERGY: 287000 747.3320 2098.0901 1970.5003 119.8811 -206448.5534 17820.1977 104.9490 0.0000 34231.7757 -149355.8275 298.9546 -183587.6032 -149259.5981 298.2673 2.9718 35.5732 555345.5642 17.4912 17.0056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 287000 PRESSURE: 287040 146.074 30.7955 -113.352 13.7269 -1.22275 -125.384 -172.721 -232.973 42.2965 GPRESSURE: 287040 185.525 87.1141 -88.0629 -6.65983 34.119 -55.8861 -202.885 -266.288 70.6192 PRESSAVG: 287040 36.6587 -25.3552 10.1775 -51.1835 1.78966 49.9456 -59.8627 -84.6329 -38.7622 GPRESSAVG: 287040 31.8163 -23.5986 9.61096 -52.173 3.83339 62.161 -62.3568 -97.9221 -35.1719 TIMING: 287040 CPU: 871.034, 0.00303087/step Wall: 871.034, 0.00303087/step, 0.179293 hours remaining, 207.664062 MB of memory in use. ENERGY: 287040 702.7436 2100.3545 1951.0895 123.4862 -206368.2773 17800.0021 107.5427 0.0000 34221.8710 -149361.1877 298.8681 -183583.0587 -149266.6693 298.8545 62.3827 96.7544 556316.2398 -0.1046 0.1593 PRESSURE: 287080 53.2857 64.8027 84.8003 60.5706 -116.195 54.9909 47.4951 -111.551 -303.526 GPRESSURE: 287080 101.162 97.1399 72.2579 34.7339 -93.5195 84.4501 66.8888 -202.964 -291.937 PRESSAVG: 287080 16.0073 -29.2069 -14.8906 -45.8481 -52.1292 3.53774 -54.8226 -143.442 -30.5087 GPRESSAVG: 287080 22.7722 -35.7561 -16.4306 -43.1251 -54.9551 5.10655 -58.7995 -132.522 -35.4981 TIMING: 287080 CPU: 871.153, 0.00298855/step Wall: 871.153, 0.00298855/step, 0.176756 hours remaining, 207.664062 MB of memory in use. ENERGY: 287080 752.0781 2104.0191 1979.7041 112.9546 -206247.3358 17672.0338 118.4607 0.0000 34223.4052 -149284.6803 298.8815 -183508.0855 -149188.9878 299.3435 -122.1452 -94.7649 556623.3896 -22.2102 -22.5603 PRESSURE: 287120 -384.89 -112.424 102.49 -55.3663 -136.96 17.559 53.4375 -78.1579 -178.141 GPRESSURE: 287120 -236.956 -37.5044 108.305 -16.5948 -158.303 71.5312 19.6163 -184.008 -213.219 PRESSAVG: 287120 49.8018 46.2375 145.01 76.4078 54.3757 19.6475 94.6447 -114.866 -123.262 GPRESSAVG: 287120 42.2456 56.9664 150.301 71.3545 57.328 18.7752 85.8264 -120.771 -118.798 TIMING: 287120 CPU: 871.271, 0.00294748/step Wall: 871.271, 0.00294748/step, 0.174294 hours remaining, 207.664062 MB of memory in use. ENERGY: 287120 785.9879 2106.5184 1972.0605 110.9053 -206066.1496 17555.7637 114.3552 0.0000 34159.3439 -149261.2147 298.3220 -183420.5587 -149162.2773 298.4998 -233.3303 -202.8257 557173.0637 -6.3615 -6.4082 PRESSURE: 287160 -455.354 83.9808 -28.518 122.49 -164.268 1.39289 -66.7449 -5.16699 -302.055 GPRESSURE: 287160 -430.105 196.773 -26.9966 87.463 -44.682 49.7632 15.6747 -50.2628 -360.587 PRESSAVG: 287160 -9.62072 -39.01 -70.7473 13.5097 47.9569 -92.9652 -112.227 -162.834 -153.068 GPRESSAVG: 287160 -5.68111 -57.2479 -78.1848 22.3045 43.906 -93.3482 -101.309 -164.787 -153.216 TIMING: 287160 CPU: 871.388, 0.00291382/step Wall: 871.388, 0.00291382/step, 0.172272 hours remaining, 207.664062 MB of memory in use. ENERGY: 287160 758.3247 2098.2017 1968.1798 118.1873 -205968.0244 17471.9320 115.3780 0.0000 34110.8362 -149326.9848 297.8984 -183437.8209 -149229.6853 299.4752 -307.2255 -278.4581 557362.5848 -38.2439 -38.3305 PRESSURE: 287200 -320.201 -46.4371 237.596 -82.9103 58.9215 135.465 156.187 202.287 -119.932 GPRESSURE: 287200 -250.108 -66.9132 241.494 -68.742 87.9648 148.931 104.958 132.083 -130.401 PRESSAVG: 287200 -33.7413 -28.0955 53.0163 -29.318 71.8831 -63.3979 5.52449 -6.19365 103.262 GPRESSAVG: 287200 -38.3519 -15.0704 54.5646 -40.8494 79.4425 -67.8761 2.30615 -5.49289 100.653 TIMING: 287200 CPU: 871.504, 0.00292003/step Wall: 871.504, 0.00292003/step, 0.172606 hours remaining, 207.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 287200 756.1124 2098.4550 2006.9462 116.1858 -206267.5262 17702.7128 112.5042 0.0000 34179.6599 -149294.9499 298.4995 -183474.6098 -149195.5728 298.8472 -127.0703 -97.5148 556753.3457 47.1347 47.2480 PRESSURE: 287240 -168.818 -29.4039 46.0283 -100.373 -132.874 6.36286 -33.9543 111.757 -98.0434 GPRESSURE: 287240 -175.868 -69.0782 35.7507 -90.4744 -70.375 27.249 -104.213 166.763 -47.4071 PRESSAVG: 287240 -78.2217 60.6103 71.0051 6.96096 150.996 9.4372 -16.783 101.105 0.240537 GPRESSAVG: 287240 -83.0231 56.2806 76.2755 14.0344 145.845 11.4325 -14.574 107.508 10.0914 TIMING: 287240 CPU: 871.619, 0.00287244/step Wall: 871.619, 0.00287244/step, 0.169761 hours remaining, 207.664062 MB of memory in use. ENERGY: 287240 760.5184 2065.6629 1981.9282 117.8517 -206320.4385 17639.5570 112.4876 0.0000 34332.8998 -149309.5330 299.8378 -183642.4328 -149210.2604 299.2461 -133.2452 -97.8834 556678.8788 24.3384 24.3044 PRESSURE: 287280 96.5357 -50.7929 1.16986 -121.432 -110.261 -136.76 -41.3475 44.0273 -309.721 GPRESSURE: 287280 167.015 -36.3683 26.591 -108.937 -75.5765 -36.6554 62.9977 -34.3323 -303.929 PRESSAVG: 287280 -23.3912 44.4737 37.9278 -25.719 -86.9523 22.5095 -28.7623 173.778 -59.9901 GPRESSAVG: 287280 -18.3452 47.7285 32.9097 -18.5732 -84.0402 28.3052 -34.9653 166.09 -67.5588 TIMING: 287280 CPU: 871.737, 0.00293791/step Wall: 871.737, 0.00293791/step, 0.173598 hours remaining, 207.664062 MB of memory in use. ENERGY: 287280 728.8819 2104.3910 1974.0902 130.6737 -205882.6448 17645.0752 117.7523 0.0000 33942.1305 -149239.6498 296.4251 -183181.7804 -149140.5022 298.1861 -107.8155 -70.8302 556861.3839 -56.7779 -56.6481 PRESSURE: 287320 8.71731 44.0316 6.97401 -6.08106 164.129 -201.802 24.8783 -63.3091 445.973 GPRESSURE: 287320 -1.62591 65.8382 68.2718 5.40394 249.396 -174.911 25.8311 -11.4306 457.869 PRESSAVG: 287320 -17.333 9.54506 37.3788 -52.83 107.559 -95.4803 26.0494 79.6485 -31.8902 GPRESSAVG: 287320 -14.066 8.34975 39.3749 -59.9776 101.86 -99.6483 32.3087 77.5023 -29.5369 TIMING: 287320 CPU: 871.854, 0.00292505/step Wall: 871.854, 0.00292505/step, 0.172805 hours remaining, 207.664062 MB of memory in use. ENERGY: 287320 738.6938 2063.9222 1981.5464 118.2420 -206577.2444 18148.0081 117.5951 0.0000 34153.3113 -149255.9256 298.2694 -183409.2368 -149168.8435 297.8840 206.2733 235.2128 554780.6396 19.4453 19.4191 PRESSURE: 287360 -108.021 199.09 -53.4717 151.071 57.2388 81.5996 18.5472 112.273 -212.289 GPRESSURE: 287360 -91.1138 247.155 -104.154 95.6694 103.772 183.967 41.752 14.5668 -172.361 PRESSAVG: 287360 28.1265 150.122 3.11797 103.908 -64.6776 21.0053 46.8607 97.9303 89.283 GPRESSAVG: 287360 26.3813 154.034 -3.44449 105.772 -58.4412 14.3663 40.6742 109.007 86.2844 TIMING: 287360 CPU: 871.97, 0.00291267/step Wall: 871.97, 0.00291267/step, 0.172042 hours remaining, 207.664062 MB of memory in use. ENERGY: 287360 741.6590 2020.4576 1984.0484 112.5125 -206460.8664 17822.9671 121.0734 0.0000 34388.4599 -149269.6886 300.3230 -183658.1485 -149168.9498 298.4397 -87.6904 -53.2345 555613.5167 17.5773 18.0748 PRESSURE: 287400 17.1843 20.2492 -191.539 -51.1841 -41.3831 8.27866 -7.46391 -77.6719 -186.985 GPRESSURE: 287400 39.2959 -12.7077 -219.725 23.4457 33.4814 -100.167 83.0128 34.5827 -175.434 PRESSAVG: 287400 -44.9739 97.2908 -176.73 34.5044 144.551 -46.5314 -37.2782 -71.506 -108.887 GPRESSAVG: 287400 -49.3238 88.9865 -174.648 32.1749 141.063 -44.5287 -34.5737 -75.9849 -102.564 TIMING: 287400 CPU: 872.088, 0.00294162/step Wall: 872.088, 0.00294162/step, 0.173719 hours remaining, 207.664062 MB of memory in use. ENERGY: 287400 748.6904 1999.5841 1973.3002 113.9132 -206338.0027 17845.1703 114.7985 0.0000 34233.2802 -149309.2657 298.9678 -183542.5459 -149210.1240 298.4496 -70.3947 -34.2189 555776.1790 -3.1032 -3.6082 PRESSURE: 287440 -13.2299 279.246 -26.9589 247.381 -9.01488 115.273 178.552 -74.4945 -119.021 GPRESSURE: 287440 9.77894 258.045 -42.2651 217.524 -0.751205 142.201 99.8812 -23.6287 -68.9641 PRESSAVG: 287440 52.094 198.726 -126.365 143.934 -64.4109 21.8496 76.7992 -114.086 -54.6769 GPRESSAVG: 287440 54.463 193.304 -117.65 146.88 -65.4495 21.2738 72.608 -111.555 -53.9433 TIMING: 287440 CPU: 872.205, 0.00292407/step Wall: 872.205, 0.00292406/step, 0.17265 hours remaining, 207.664062 MB of memory in use. ENERGY: 287440 746.1323 2038.4744 1954.0827 131.3713 -205992.1421 17584.1610 112.2829 0.0000 34226.1531 -149199.4844 298.9055 -183425.6374 -149100.3323 298.4485 -47.0885 -19.9788 555649.0068 -22.3312 -21.6433 PRESSURE: 287480 -77.226 11.8284 -139.338 52.2392 210.884 47.5959 -25.1918 -132.02 68.0816 GPRESSURE: 287480 -81.2368 11.5803 -138.992 49.6388 270.177 88.3794 -13.6225 -167.534 107.163 PRESSAVG: 287480 -80.7026 0.767018 -116.539 17.2974 47.2459 85.136 60.8315 -114.294 85.5794 GPRESSAVG: 287480 -87.8336 5.6105 -121.808 19.3913 50.6575 84.3027 63.8815 -111.426 89.4562 TIMING: 287480 CPU: 872.321, 0.00290155/step Wall: 872.321, 0.00290155/step, 0.171288 hours remaining, 207.664062 MB of memory in use. ENERGY: 287480 753.3037 2041.7862 1965.0676 121.2749 -206169.4252 17844.7274 107.3703 0.0000 34156.2633 -149179.6317 298.2951 -183335.8950 -149089.4127 299.1572 67.2465 98.7009 555344.3199 17.3742 17.4267 PRESSURE: 287520 95.3602 24.1074 149.096 85.2297 234.308 -23.3978 74.219 -154.356 -260.24 GPRESSURE: 287520 109.146 -14.4985 136.121 21.5557 261.313 -48.9779 62.9987 -127.639 -201.171 PRESSAVG: 287520 8.93052 42.6019 -80.6385 102.016 140.133 -11.2173 -69.1162 -167.567 -145.034 GPRESSAVG: 287520 18.9461 40.9601 -78.7694 102.539 140.218 -4.70005 -65.074 -176.497 -156.387 TIMING: 287520 CPU: 872.437, 0.0028901/step Wall: 872.437, 0.0028901/step, 0.17058 hours remaining, 207.664062 MB of memory in use. ENERGY: 287520 701.6567 2081.2530 1965.1087 117.9002 -206038.4560 17849.0846 108.7083 0.0000 34076.6027 -149138.1418 297.5994 -183214.7445 -149049.2064 298.6798 23.1427 56.4292 556696.6769 1.3434 0.9257 PRESSURE: 287560 -11.2497 -80.963 -107.971 -143.061 80.9483 235.399 -223.91 181.882 -337.58 GPRESSURE: 287560 -25.6481 -42.3376 -75.6054 -136.601 116.416 275.244 -151.059 92.5602 -256.198 PRESSAVG: 287560 175.143 -15.2594 54.7571 -8.83125 60.5801 -59.5159 -49.672 -133.66 -197.952 GPRESSAVG: 287560 170.779 -2.82953 58.6464 -11.5821 60.1612 -65.4325 -60.6036 -129.54 -192.298 TIMING: 287560 CPU: 872.553, 0.00291168/step Wall: 872.553, 0.00291168/step, 0.171822 hours remaining, 207.664062 MB of memory in use. ENERGY: 287560 755.6476 2059.6675 1943.1352 116.6313 -206136.1028 17829.2148 109.7202 0.0000 34141.7336 -149180.3527 298.1683 -183322.0863 -149080.8491 298.4563 -89.2939 -55.1432 556853.9557 12.5903 12.8808 PRESSURE: 287600 79.0249 57.0982 3.17274 -51.0304 79.8821 -64.4608 4.96845 -132.087 -33.0327 GPRESSURE: 287600 119.76 54.6262 -28.5237 -85.478 147.376 -18.4119 7.31403 -213.553 -53.104 PRESSAVG: 287600 -55.375 -21.2403 -14.5866 -109.673 63.9007 71.9102 -88.0517 5.19168 -83.8866 GPRESSAVG: 287600 -52.4479 -24.2444 -17.4981 -114.376 63.1978 73.2907 -78.2293 4.41898 -85.9522 TIMING: 287600 CPU: 872.669, 0.00289909/step Wall: 872.669, 0.00289909/step, 0.171046 hours remaining, 207.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 287600 723.6831 2096.4044 1971.6412 121.4127 -206407.5043 18096.4745 112.8514 0.0000 34133.1625 -149151.8746 298.0934 -183285.0371 -149056.3729 299.0685 41.9581 71.3438 556282.4874 -25.1203 -25.0674 PRESSURE: 287640 173.501 -34.0976 -45.7885 -151.611 15.9915 -17.4125 25.8843 -57.3963 -477.37 GPRESSURE: 287640 191.746 -3.29588 -52.0439 -237.181 61.2966 35.7874 86.6218 -74.9206 -435.215 PRESSAVG: 287640 142.148 62.8844 32.6473 -48.9075 67.4909 80.6621 69.0824 13.9915 -213.234 GPRESSAVG: 287640 145.113 49.5122 27.5102 -38.803 68.4805 83.5504 73.5449 13.3999 -216.528 TIMING: 287640 CPU: 872.788, 0.00296479/step Wall: 872.788, 0.00296479/step, 0.17489 hours remaining, 207.664062 MB of memory in use. ENERGY: 287640 756.4848 2087.3698 1980.8365 103.2292 -206248.5780 17961.5564 115.8110 0.0000 34103.0710 -149140.2194 297.8306 -183243.2903 -149043.9348 297.9268 -95.9591 -60.7240 556629.0630 -1.1985 -0.9781 PRESSURE: 287680 117.209 71.6918 -175.097 -6.13692 -164.979 79.5922 -97.311 114.95 -538.616 GPRESSURE: 287680 151.752 80.004 -170.261 -53.6888 -127.427 78.3086 -78.8128 28.7108 -514.675 PRESSAVG: 287680 221.537 -7.43466 -114.276 -105.548 37.0675 -5.12795 -28.4783 -4.79824 -250.967 GPRESSAVG: 287680 215.836 1.37129 -113.426 -105.077 40.2788 -10.3534 -38.474 -0.737336 -250.231 TIMING: 287680 CPU: 872.905, 0.00293016/step Wall: 872.905, 0.00293016/step, 0.172814 hours remaining, 207.664062 MB of memory in use. ENERGY: 287680 751.7252 2091.5269 1976.2107 119.9151 -205952.3066 17752.1541 125.5061 0.0000 34031.5856 -149103.6827 297.2063 -183135.2683 -149007.0354 297.9522 -195.4618 -163.4498 557133.1119 2.5460 1.9614 PRESSURE: 287720 82.3043 -23.1754 16.0864 -44.0256 81.4288 13.772 59.8496 92.5846 -46.4166 GPRESSURE: 287720 106.268 46.8148 -13.1046 3.83366 123.182 49.2519 74.3276 92.7199 -16.4218 PRESSAVG: 287720 107.362 -54.6557 -82.3049 -104.88 46.9828 110.121 -30.8653 169.251 -238.287 GPRESSAVG: 287720 113.326 -48.4622 -75.1738 -108.014 42.574 122.186 -30.4201 157.567 -240.555 TIMING: 287720 CPU: 873.022, 0.0029395/step Wall: 873.022, 0.0029395/step, 0.173333 hours remaining, 207.664062 MB of memory in use. ENERGY: 287720 738.5791 2052.8234 1970.3155 109.3907 -206244.1821 17857.5675 115.5589 0.0000 34336.8933 -149063.0536 299.8726 -183399.9469 -148972.3296 298.8960 39.1055 71.0095 556586.6730 -27.9809 -28.2185 PRESSURE: 287760 -44.2379 -65.8382 -184.312 -18.6884 -84.1428 -26.6114 -182.537 69.1606 -26.9116 GPRESSURE: 287760 5.13997 -155.125 -196.664 5.91109 -69.2074 -26.9395 -113.834 47.4267 11.7889 PRESSAVG: 287760 -8.96413 -51.9761 -139.33 -35.4084 99.1747 -154.641 -107.467 -54.317 51.8034 GPRESSAVG: 287760 -8.66279 -60.167 -145.154 -40.1892 99.031 -172.743 -103.597 -47.8979 52.3478 TIMING: 287760 CPU: 873.14, 0.00293891/step Wall: 873.14, 0.00293891/step, 0.173265 hours remaining, 207.664062 MB of memory in use. ENERGY: 287760 753.2304 2135.0559 1953.8185 117.4250 -205982.3822 17770.2822 104.2789 0.0000 34063.6979 -149084.5934 297.4867 -183148.2913 -148988.5323 299.4816 -51.7641 -17.4262 557257.0943 47.3380 47.5720 PRESSURE: 287800 -271.27 -125.474 90.5416 -57.7505 -188 -41.444 114.601 -24.7557 -112.195 GPRESSURE: 287800 -264.033 -194.48 67.4748 10.1405 -161.108 -36.7419 106.868 24.2742 -41.9558 PRESSAVG: 287800 -38.6635 9.70536 24.3552 81.6941 -104.741 -18.972 25.2875 37.1801 45.341 GPRESSAVG: 287800 -45.4506 2.91078 26.1258 98.2275 -103.037 -4.09476 18.936 37.4994 49.2015 TIMING: 287800 CPU: 873.258, 0.00294352/step Wall: 873.258, 0.00294352/step, 0.173504 hours remaining, 207.664062 MB of memory in use. ENERGY: 287800 755.9146 2078.1272 1960.4587 117.2881 -205814.9675 17697.9797 114.4642 0.0000 34055.6721 -149035.0628 297.4167 -183090.7349 -148934.0796 299.0575 -190.4883 -155.6992 557926.0202 -32.6879 -33.0954 PRESSURE: 287840 -113.825 61.6304 -80.8124 117.14 200.091 12.7492 -48.9236 -168.247 3.8481 GPRESSURE: 287840 -76.7829 21.3443 -143.493 40.7853 204.211 11.0511 -32.4328 -225.273 56.8219 PRESSAVG: 287840 -125.232 7.33673 -55.4172 61.7235 46.9583 -51.2252 -25.3913 -126.893 121.377 GPRESSAVG: 287840 -125.875 2.90573 -64.1153 54.9729 46.3731 -51.2176 -9.55663 -139.641 121.731 TIMING: 287840 CPU: 873.373, 0.00288073/step Wall: 873.373, 0.00288073/step, 0.169771 hours remaining, 207.664062 MB of memory in use. ENERGY: 287840 713.1031 2073.9878 1981.2905 119.7904 -206141.6508 17844.0106 114.6433 0.0000 34219.6964 -149075.1287 298.8491 -183294.8251 -148978.8265 299.2028 30.0381 61.4166 557412.3004 14.3677 14.0764 PRESSURE: 287880 -129.399 109.03 3.74191 126.428 180.925 -13.2602 48.2673 -312.388 -122.995 GPRESSURE: 287880 -96.3867 86.9136 66.6806 113.949 195.419 94.9253 -33.553 -456.232 -71.7501 PRESSAVG: 287880 -125.166 -67.8677 -15.5366 -18.8748 50.3665 47.805 21.6896 -196.299 48.4992 GPRESSAVG: 287880 -123.518 -65.2652 -18.2229 -17.9522 50.4885 41.0601 14.8001 -188.967 46.9038 TIMING: 287880 CPU: 873.491, 0.00295435/step Wall: 873.491, 0.00295435/step, 0.174077 hours remaining, 207.664062 MB of memory in use. ENERGY: 287880 731.0268 2053.4177 1948.7295 111.6306 -206181.5617 17900.2647 111.2332 0.0000 34273.3414 -149051.9179 299.3176 -183325.2593 -148958.1822 298.7610 -23.8228 9.0942 557774.9368 -8.7667 -8.7086 PRESSURE: 287920 38.5708 -87.9364 -116.155 -126.789 31.3972 383.34 -92.0638 128.779 237.67 GPRESSURE: 287920 92.4011 -28.6957 -108.687 -108.459 36.0204 432.382 12.3426 74.4843 287.242 PRESSAVG: 287920 -108.962 -16.9361 -59.4214 -37.7349 -25.5687 244.169 -32.3125 -44.3963 66.7024 GPRESSAVG: 287920 -108.537 -4.42449 -51.1396 -47.5658 -26.8761 244.473 -36.045 -44.2277 67.2634 TIMING: 287920 CPU: 873.608, 0.00293178/step Wall: 873.608, 0.00293178/step, 0.172714 hours remaining, 207.664062 MB of memory in use. ENERGY: 287920 721.4494 2076.4109 1943.0019 122.6478 -206448.1516 18052.7341 114.2474 0.0000 34380.5798 -149037.0802 300.2542 -183417.6600 -148941.7986 299.3667 102.5458 138.5546 556972.2239 -22.6094 -22.7165 PRESSURE: 287960 35.8254 46.1723 -45.8384 97.924 -8.69615 155.304 11.0136 16.3712 329.164 GPRESSURE: 287960 38.4136 56.6869 3.76457 38.0013 73.956 137.486 -43.3586 13.1587 342.448 PRESSAVG: 287960 -3.90775 13.3281 -41.1662 10.2947 -76.2026 222.073 5.90685 21.9238 166.639 GPRESSAVG: 287960 -5.0538 14.8619 -38.8114 4.99893 -75.3948 212.693 2.26954 33.5602 167.381 TIMING: 287960 CPU: 873.725, 0.00292611/step Wall: 873.725, 0.00292611/step, 0.172348 hours remaining, 207.664062 MB of memory in use. ENERGY: 287960 710.7182 2086.3415 1950.2329 112.6807 -206281.2612 18035.2529 122.4268 0.0000 34297.4054 -148966.2029 299.5278 -183263.6083 -148872.6722 299.3661 118.7643 151.6057 557849.1014 28.8428 28.9773 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 288000 WRITING COORDINATES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 288000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 288000 77.8501 93.7539 80.15 200.795 -34.6051 246.109 136.05 251.204 -117.313 GPRESSURE: 288000 98.1308 14.6281 116.779 285.721 -65.8279 202.963 120.39 307.104 -20.9867 PRESSAVG: 288000 -16.2391 105.64 -67.7631 189.048 -27.7933 105.093 -20.1932 41.842 78.4815 GPRESSAVG: 288000 -14.2181 102.171 -66.7911 194.961 -26.4143 114.568 -23.1072 38.7151 74.0206 TIMING: 288000 CPU: 873.86, 0.00336562/step Wall: 873.86, 0.00336562/step, 0.198198 hours remaining, 207.664062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 288000 725.0144 2062.4274 1975.8663 123.4256 -206135.6292 17866.4499 113.9043 0.0000 34337.2544 -148931.2869 299.8758 -183268.5413 -148831.1867 298.8658 -24.6893 3.7721 557751.9505 11.4831 11.1294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 288000 PRESSURE: 288040 -242.703 116.972 -71.5006 194.265 -117.129 -123.848 27.3555 -1.83665 -27.1795 GPRESSURE: 288040 -183.463 88.6831 -56.8149 213.773 -112.835 -155.05 96.5438 107.776 -7.15065 PRESSAVG: 288040 42.7163 32.8559 -80.9792 137.442 -98.9823 47.795 6.06858 118.867 124.306 GPRESSAVG: 288040 42.8791 38.1716 -75.8299 131.78 -98.2802 49.9031 10.6984 118.829 124.51 TIMING: 288040 CPU: 873.98, 0.0029922/step Wall: 873.98, 0.0029922/step, 0.176174 hours remaining, 207.664062 MB of memory in use. ENERGY: 288040 751.0308 2098.5866 1976.4254 108.7944 -206061.4600 17636.7040 108.9697 0.0000 34433.7402 -148947.2088 300.7184 -183380.9490 -148847.5069 299.7085 -129.0036 -101.1494 558112.6777 22.6800 23.0365 PRESSURE: 288080 74.3871 163.716 -128.431 153.969 -203.639 -132.909 4.98596 22.1132 -354.271 GPRESSURE: 288080 94.3115 220.527 -60.5974 89.917 -198.806 -176.952 -10.6443 49.0512 -279.966 PRESSAVG: 288080 62.201 46.7278 -79.6859 91.8077 55.0848 -0.251446 30.4989 146.436 -175.902 GPRESSAVG: 288080 58.7698 50.3256 -88.9861 89.2839 55.5953 -3.6567 35.6868 143.259 -172.431 TIMING: 288080 CPU: 874.096, 0.00290565/step Wall: 874.096, 0.00290565/step, 0.171046 hours remaining, 207.664062 MB of memory in use. ENERGY: 288080 697.3697 2086.1245 1983.4204 114.3365 -205575.1166 17512.2867 111.7762 0.0000 34132.8056 -148936.9969 298.0903 -183069.8025 -148845.2952 299.6834 -161.1742 -128.1537 558688.8303 -19.5389 -19.3553 PRESSURE: 288120 -353.948 -56.5946 -113.981 -138.382 -111.444 -14.2867 -7.88053 84.8969 -480.238 GPRESSURE: 288120 -316.538 -78.253 -52.4265 -203.891 -130.546 11.7057 -34.7524 54.1009 -398.316 PRESSAVG: 288120 -27.8104 112.982 -73.7114 60.9114 1.45008 -61.1088 60.7445 73.8239 -85.6524 GPRESSAVG: 288120 -26.5184 102.683 -69.5834 68.618 1.41075 -56.2132 55.2267 79.5143 -88.0313 TIMING: 288120 CPU: 874.211, 0.00288481/step Wall: 874.211, 0.00288481/step, 0.169787 hours remaining, 207.664062 MB of memory in use. ENERGY: 288120 746.7210 2095.8182 1997.3981 115.4695 -205656.7495 17343.9833 118.1121 0.0000 34193.6771 -149045.5704 298.6219 -183239.2475 -148954.0528 298.4780 -315.2097 -281.8000 558723.9459 -37.3376 -37.7130 PRESSURE: 288160 110.452 96.1198 51.5941 -19.6019 -162.502 235.653 29.3419 189.843 -149.9 GPRESSURE: 288160 132.118 73.554 41.7037 24.5333 -93.5725 160.946 74.0717 207.843 -142.677 PRESSAVG: 288160 76.2657 -40.7149 29.6127 -137.604 42.5836 -18.2472 65.1477 -3.34688 -47.7333 GPRESSAVG: 288160 76.7886 -50.3546 31.1365 -124.094 42.1208 -23.7669 64.5434 -5.29197 -48.2473 TIMING: 288160 CPU: 874.328, 0.00291345/step Wall: 874.328, 0.00291345/step, 0.17144 hours remaining, 207.664062 MB of memory in use. ENERGY: 288160 739.0849 2094.7053 1988.5825 122.0594 -206076.0926 17792.8989 116.8786 0.0000 34303.6128 -148918.2704 299.5820 -183221.8831 -148820.8445 298.9246 -67.3167 -34.7105 558004.7043 23.7054 23.5540 PRESSURE: 288200 217.591 -30.242 -29.4241 -121.243 171.503 -120.683 -55.4806 -173.934 207.972 GPRESSURE: 288200 243.616 -102.407 -39.0292 -129.756 176.675 -103.516 -85.5538 -207.664 267.482 PRESSAVG: 288200 -19.2775 52.3214 8.75832 -57.0396 -15.6995 -55.1179 -21.264 -116.415 -110.932 GPRESSAVG: 288200 -13.5155 71.6373 5.40994 -77.7534 -19.1483 -52.1978 -22.6948 -123.089 -114.352 TIMING: 288200 CPU: 874.444, 0.00289954/step Wall: 874.444, 0.00289954/step, 0.17059 hours remaining, 207.664062 MB of memory in use. ENERGY: 288200 734.3953 2054.2388 1961.2878 113.5361 -205898.0366 17934.7066 131.8822 0.0000 34043.5533 -148924.4366 297.3108 -182967.9898 -148833.0563 298.8413 199.0223 229.2576 557625.7885 -48.6364 -49.0054 PRESSURE: 288240 326.145 235.103 127.073 149.779 74.5901 75.0697 15.5894 41.9777 363.46 GPRESSURE: 288240 331.199 219.561 139.68 101.225 119.554 73.3171 25.5 10.0666 421.471 PRESSAVG: 288240 83.9607 128.66 77.4654 47.4555 -99.2012 -115.569 6.88437 -150.807 17.2091 GPRESSAVG: 288240 81.7936 118.479 69.2279 64.9838 -98.5408 -112.889 13.0274 -150.373 20.4081 TIMING: 288240 CPU: 874.559, 0.00287132/step Wall: 874.559, 0.00287131/step, 0.168897 hours remaining, 207.664062 MB of memory in use. ENERGY: 288240 750.5061 2090.7230 1967.3651 121.9788 -206519.1330 18133.1275 120.4898 0.0000 34402.1213 -148932.8213 300.4423 -183334.9426 -148837.6228 299.2457 254.7318 290.7411 556603.0410 0.6562 1.2203 PRESSURE: 288280 -17.4025 -99.7318 50.9846 -178.045 14.8677 -45.3202 24.5484 -112.26 -180.645 GPRESSURE: 288280 21.7588 -105.369 4.19723 -146.478 50.1243 -26.9628 103.551 -78.2493 -153.909 PRESSAVG: 288280 -15.3346 -13.2462 27.5246 -104.792 -108.176 -27.7262 -44.4462 -75.1431 125.721 GPRESSAVG: 288280 -20.8661 -18.0419 41.607 -115.377 -102.488 -34.9831 -47.6928 -71.7036 126.502 TIMING: 288280 CPU: 874.674, 0.00288986/step Wall: 874.674, 0.00288986/step, 0.169956 hours remaining, 207.664062 MB of memory in use. ENERGY: 288280 736.4536 2100.7460 1965.3543 108.4305 -205770.8607 17532.5088 114.9255 0.0000 34336.9249 -148875.5170 299.8729 -183212.4420 -148773.8888 299.7276 -61.0599 -27.3420 557846.4966 0.7368 1.0492 LDB: ============= START OF LOAD BALANCING ============== 878.083 LDB: ============== END OF LOAD BALANCING =============== 878.083 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 878.085 PRESSURE: 288320 -127.418 90.833 -35.5171 59.972 -167.07 61.1124 -14.8561 43.8555 212.58 GPRESSURE: 288320 -122.43 164.63 51.0752 -33.4616 -112.875 65.8193 1.36178 6.87651 253.57 PRESSAVG: 288320 -23.1032 -63.4785 63.8869 -116.333 6.30095 -47.0879 73.2557 -93.1535 41.4309 GPRESSAVG: 288320 -16.6085 -57.0887 62.8172 -107.13 0.563074 -47.9893 74.0809 -79.8817 40.0416 TIMING: 288320 CPU: 874.792, 0.00294699/step Wall: 874.792, 0.00294699/step, 0.173283 hours remaining, 207.109375 MB of memory in use. ENERGY: 288320 737.2627 2124.9089 1994.5020 130.4365 -205824.6594 17773.8726 109.9373 0.0000 34126.4214 -148827.3179 298.0345 -182953.7393 -148742.8969 300.8077 -27.3027 6.0883 557557.4930 8.2096 7.9987 PRESSURE: 288360 289.632 43.9679 -111.698 73.0281 348.687 26.1236 -11.2824 -35.3586 251.74 GPRESSURE: 288360 265.637 -1.11683 -87.2285 138.643 359.619 69.336 -35.2182 -64.9868 370.699 PRESSAVG: 288360 -20.4087 57.9033 -7.65375 54.0036 -1.13399 48.8947 55.0877 24.052 39.8806 GPRESSAVG: 288360 -26.14 57.6979 -4.05628 52.7365 -1.96989 53.4742 54.3031 6.08157 45.2186 TIMING: 288360 CPU: 874.908, 0.00290654/step Wall: 874.908, 0.00290654/step, 0.170872 hours remaining, 207.312500 MB of memory in use. ENERGY: 288360 708.2450 2080.9747 2005.3712 122.3118 -206286.8397 18094.1823 116.8736 0.0000 34363.8941 -148794.9870 300.1084 -183158.8811 -148698.7495 299.5154 296.6861 331.9848 555967.4261 6.1126 5.7029 LDB: ============= START OF LOAD BALANCING ============== 878.376 LDB: Largest compute 4827 load 0.028353 is 24.1% of average load 0.117799 LDB: Average compute 0.001713 is 1.5% of average load 0.117799 LDB: TIME 878.378 LOAD: AVG 0.117799 MAX 0.161165 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.312 MB LDB: TIME 878.378 LOAD: AVG 0.117799 MAX 0.161165 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.312 MB LDB: TIME 878.378 LOAD: AVG 0.117799 MAX 0.161165 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.312 MB LDB: ============== END OF LOAD BALANCING =============== 878.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 878.384 PRESSURE: 288400 174.21 -33.8746 -8.45127 -25.2316 137.66 48.5227 81.5543 -45.4966 284.832 GPRESSURE: 288400 247.564 -62.4853 75.3972 5.07288 198.615 18.5873 -0.067129 -14.7772 256.198 PRESSAVG: 288400 75.9583 -0.389658 -39.6842 28.5009 42.7465 72.1426 50.2909 -6.30446 72.108 GPRESSAVG: 288400 81.9086 -9.62282 -44.7494 24.3218 39.4204 68.9053 52.5244 8.72191 69.7687 TIMING: 288400 CPU: 875.033, 0.00311472/step Wall: 875.033, 0.00311472/step, 0.183076 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: 288400 727.1896 2085.7469 1998.6096 104.0897 -206191.9062 18043.5879 121.2721 0.0000 34445.7498 -148665.6608 300.8233 -183111.4106 -148569.9194 299.9881 198.9009 234.1256 555415.1499 63.6043 63.6993 PRESSURE: 288440 85.8835 -50.0033 -17.6635 -38.8168 300.354 46.7166 22.2792 -63.1925 -189.76 GPRESSURE: 288440 151.25 -47.4661 -74.5323 -13.1765 315.618 56.5045 -66.632 -9.02732 -158.012 PRESSAVG: 288440 -17.5354 35.0279 -106.041 35.0748 81.0045 69.3799 -22.3506 -43.7248 -127.148 GPRESSAVG: 288440 -17.2746 44.1006 -102.748 37.5229 89.6704 66.9185 -25.9133 -51.1857 -135.898 TIMING: 288440 CPU: 875.149, 0.00289334/step Wall: 875.149, 0.00289334/step, 0.170032 hours remaining, 207.156250 MB of memory in use. ENERGY: 288440 741.3307 2136.7568 1967.7890 120.1012 -206252.1811 17919.5203 118.1117 0.0000 34591.0501 -148657.5213 302.0922 -183248.5714 -148573.6686 300.3721 65.4926 102.9522 556408.0255 -21.2264 -21.1675 PRESSURE: 288480 -139.613 142.391 -114.538 120.303 -190.375 -14.017 -125.457 -54.9615 82.8398 GPRESSURE: 288480 -83.7417 162.779 -193.371 158.465 -161.464 -37.9735 -83.0942 -40.6103 84.2483 PRESSAVG: 288480 111.442 92.4504 -63.1493 88.7679 -75.6068 94.5272 -67.809 17.4873 -39.3502 GPRESSAVG: 288480 104.447 90.54 -58.0937 93.4468 -74.9667 79.7671 -69.9684 32.4672 -33.5538 TIMING: 288480 CPU: 875.265, 0.00291869/step Wall: 875.265, 0.00291869/step, 0.17149 hours remaining, 207.156250 MB of memory in use. ENERGY: 288480 786.1760 2066.4371 1977.4858 119.5810 -205797.7369 17650.7129 115.7674 0.0000 34448.5879 -148632.9888 300.8481 -183081.5767 -148541.4452 301.2886 -82.3826 -53.6524 556930.6203 -1.1717 -1.3580 PRESSURE: 288520 -131.638 -188.609 -26.785 -185.687 -111.565 -1.37304 18.3704 -76.2752 131.611 GPRESSURE: 288520 -131.194 -176.622 -0.156104 -214.042 -100.628 72.5512 14.1948 -52.5752 222.192 PRESSAVG: 288520 -3.16079 -50.9898 -122.814 -63.4103 -22.2683 -20.4686 -123.785 -77.6136 26.536 GPRESSAVG: 288520 3.82731 -51.5633 -129.659 -64.9391 -26.4985 -11.2799 -116.602 -82.1868 24.3685 TIMING: 288520 CPU: 875.382, 0.00290662/step Wall: 875.382, 0.00290661/step, 0.170747 hours remaining, 207.156250 MB of memory in use. ENERGY: 288520 738.5029 2081.8344 1989.2598 111.0728 -205875.7319 17691.2360 112.3486 0.0000 34520.5717 -148630.9058 301.4767 -183151.4774 -148535.6703 300.1205 -37.1974 -3.2099 557252.1834 0.3690 0.5658 PRESSURE: 288560 -172.709 -102.963 -199.384 -97.4423 250.354 -56.1333 -42.0607 -56.7174 -18.5173 GPRESSURE: 288560 -113.687 -197.646 -166.467 -8.53947 257.711 -106.071 -94.8578 -53.6507 12.8453 PRESSAVG: 288560 -36.1477 -118.428 -127.133 -113.731 16.1913 11.1899 -6.91049 -31.6303 94.0329 GPRESSAVG: 288560 -37.0546 -117.892 -119.668 -117.2 14.1885 16.4708 -10.5271 -41.0744 95.626 TIMING: 288560 CPU: 875.498, 0.00290694/step Wall: 875.498, 0.00290694/step, 0.170734 hours remaining, 207.156250 MB of memory in use. ENERGY: 288560 724.9854 2089.0894 1951.2202 108.5810 -205808.1481 17677.6099 111.2939 0.0000 34505.1353 -148640.2330 301.3419 -183145.3683 -148545.1336 300.6915 19.7091 52.2900 557161.6405 24.6922 24.2533 PRESSURE: 288600 113.496 -97.0206 -78.6366 -114.032 4.48017 -61.1321 93.0785 -72.9085 -140.846 GPRESSURE: 288600 106.602 -12.8556 -114.166 -197.084 29.1885 -107.14 158.879 -79.6559 -49.5287 PRESSAVG: 288600 38.357 -34.8069 -185.739 -40.2517 -1.5678 2.16476 -22.2682 -11.3931 -8.93504 GPRESSAVG: 288600 38.2223 -39.0857 -202.966 -36.4204 -7.39939 -1.16802 -20.2199 -11.1567 -2.34072 TIMING: 288600 CPU: 875.613, 0.00288631/step Wall: 875.613, 0.00288631/step, 0.16949 hours remaining, 207.156250 MB of memory in use. ENERGY: 288600 724.1925 2106.7212 1970.5704 111.7302 -205895.9147 17742.9882 109.8026 0.0000 34526.5095 -148603.4000 301.5286 -183129.9095 -148505.2969 301.3255 -7.6234 28.7538 557288.5589 9.2847 9.4941 PRESSURE: 288640 -362.055 90.0041 -47.1868 73.5689 -75.6648 -187.868 90.9904 -100.701 -389.574 GPRESSURE: 288640 -287.09 156.52 -48.0596 61.9106 -40.2957 -177.874 134.967 -119.443 -410.62 PRESSAVG: 288640 -43.7374 38.9326 -172.017 20.7822 31.3862 -188.544 1.77451 -138.593 -41.3746 GPRESSAVG: 288640 -39.1249 48.0275 -165.288 9.92941 38.2161 -191.546 -6.39618 -128.948 -51.4465 TIMING: 288640 CPU: 875.728, 0.00286897/step Wall: 875.728, 0.00286898/step, 0.168441 hours remaining, 207.156250 MB of memory in use. ENERGY: 288640 744.4609 2151.4840 1973.6599 121.4758 -205498.7905 17435.6555 121.2030 0.0000 34338.2708 -148612.5807 299.8847 -182950.8516 -148519.5224 300.8188 -275.7647 -246.0020 558059.5027 -17.9086 -17.4518 PRESSURE: 288680 -314.422 45.5734 39.2356 -32.1816 -83.7983 -65.7428 95.8825 103.473 -43.3328 GPRESSURE: 288680 -256.601 66.3122 68.0906 -63.2877 17.9597 -57.6409 72.4651 49.0659 -85.255 PRESSAVG: 288680 -104.145 28.6342 -12.3102 -19.9671 126.449 -104.566 64.5665 35.8657 -47.0192 GPRESSAVG: 288680 -105.239 19.3099 -15.9889 -14.7847 129.669 -97.8373 72.4893 25.7611 -48.799 TIMING: 288680 CPU: 875.844, 0.00289487/step Wall: 875.844, 0.00289487/step, 0.169929 hours remaining, 207.156250 MB of memory in use. ENERGY: 288680 759.3300 2092.3398 1988.4338 114.6155 -205703.2929 17612.2053 118.1484 0.0000 34394.8444 -148623.3758 300.3787 -183018.2202 -148520.6034 300.8228 -147.1844 -107.9655 558128.2103 -8.2383 -8.1228 PRESSURE: 288720 -404.601 177.232 -116.13 152.117 -157.92 12.0753 -177.714 131.686 -54.5596 GPRESSURE: 288720 -372.16 174.596 -118.518 166.721 -126.542 -31.5642 -197.876 120.266 -33.87 PRESSAVG: 288720 -58.0088 88.7562 -72.3552 33.49 11.3401 -56.8018 -75.339 82.7122 -117.287 GPRESSAVG: 288720 -62.0959 91.8139 -63.6288 32.9278 8.1158 -57.3829 -85.336 87.2188 -108.723 TIMING: 288720 CPU: 875.959, 0.00287537/step Wall: 875.959, 0.00287537/step, 0.168752 hours remaining, 207.156250 MB of memory in use. ENERGY: 288720 780.4434 2047.7663 1984.3598 114.7908 -205722.4307 17590.7385 126.7123 0.0000 34435.0532 -148642.5664 300.7299 -183077.6196 -148547.0995 299.9209 -205.6933 -177.5240 557537.2770 -54.6518 -54.2344 PRESSURE: 288760 -25.7802 61.7101 219.475 39.7913 -186.679 -58.8049 65.4969 -50.2433 -184.825 GPRESSURE: 288760 18.3747 83.1843 202.9 72.2796 -169.095 -41.327 -1.30079 -131.673 -137.089 PRESSAVG: 288760 -53.3547 145.664 95.0736 114.839 5.06822 -65.4691 2.14885 6.17648 39.8887 GPRESSAVG: 288760 -53.678 134.762 93.6157 119.832 4.42971 -72.8998 16.7625 4.24043 40.3776 TIMING: 288760 CPU: 876.074, 0.00287501/step Wall: 876.074, 0.00287502/step, 0.1687 hours remaining, 207.156250 MB of memory in use. ENERGY: 288760 726.0483 2067.6201 1978.7825 124.8371 -205832.8749 17596.8471 111.9385 0.0000 34545.4222 -148681.3791 301.6938 -183226.8013 -148578.7139 301.6004 -132.4280 -95.9364 556834.7321 -2.7993 -2.9569 PRESSURE: 288800 12.5458 11.3931 136.168 -80.5795 -214.016 114.416 -30.6717 76.3746 -1.20891 GPRESSURE: 288800 43.493 30.0376 172.497 -69.6977 -145.776 99.2262 -101.962 205.674 -8.2042 PRESSAVG: 288800 123.709 -18.6848 160.041 -65.5334 -55.8299 64.8343 -21.9437 32.1055 -0.792374 GPRESSAVG: 288800 125.208 -8.72822 154.115 -72.4869 -51.157 67.2008 -27.1902 38.063 -6.46489 TIMING: 288800 CPU: 876.19, 0.00290383/step Wall: 876.19, 0.00290383/step, 0.170358 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: 288800 719.0263 2100.2196 1962.7700 107.5020 -205701.0805 17629.9961 108.0000 0.0000 34444.4759 -148629.0906 300.8122 -183073.5665 -148535.8684 300.5461 -67.5596 -36.8291 557468.3954 22.3623 22.5286 PRESSURE: 288840 -257.392 71.9982 -150.261 1.97597 -75.0578 115.92 -131.979 117.738 -4.67975 GPRESSURE: 288840 -258.638 79.4783 -107.201 -27.1955 -19.1965 110.551 -80.7768 87.4809 44.2038 PRESSAVG: 288840 -11.7193 66.3237 71.2068 -20.6227 15.8247 134.277 -4.07633 114.207 18.5805 GPRESSAVG: 288840 -8.01532 62.623 63.3921 -20.5068 10.8129 133.816 3.37539 109.937 21.1882 TIMING: 288840 CPU: 876.306, 0.00290001/step Wall: 876.306, 0.00290001/step, 0.170101 hours remaining, 207.156250 MB of memory in use. ENERGY: 288840 796.4199 2087.0187 1967.9730 115.3189 -205669.1162 17669.5758 108.8691 0.0000 34350.2461 -148573.6946 299.9892 -182923.9408 -148477.8810 300.9647 -112.3766 -77.8767 556668.2981 7.5620 7.9953 PRESSURE: 288880 -130.445 -18.2658 -281.654 -75.567 -279.09 170.26 -212.267 144.001 227.577 GPRESSURE: 288880 -108.234 -11.5886 -211.387 -41.4546 -219.082 135.088 -291.755 132.389 247.01 PRESSAVG: 288880 33.5552 -16.6584 -136.578 -74.7153 -47.9079 125.98 -81.9786 123.423 162.67 GPRESSAVG: 288880 31.1739 -15.8825 -129.881 -70.0258 -43.5423 133.148 -86.9611 116.202 161.791 TIMING: 288880 CPU: 876.423, 0.00290988/step Wall: 876.423, 0.00290988/step, 0.170648 hours remaining, 207.156250 MB of memory in use. ENERGY: 288880 766.6477 2023.2611 1970.8103 114.2984 -205759.8218 17714.0826 111.9203 0.0000 34536.4562 -148522.3451 301.6155 -183058.8014 -148421.6621 300.9599 -60.6527 -26.7684 557656.2137 49.4392 49.8075 PRESSURE: 288920 172.124 39.6779 64.4779 18.5116 -134.902 -1.86482 108.11 34.8092 87.666 GPRESSURE: 288920 112.414 119.126 107.894 -36.5136 -122.885 -74.5351 97.9595 62.1379 231.176 PRESSAVG: 288920 -31.8021 82.3933 -81.9375 49.2431 -120.107 9.50863 -12.8562 -2.08748 99.3723 GPRESSAVG: 288920 -32.753 81.2837 -83.297 54.2395 -123.942 4.37755 -11.6005 2.16652 103.327 TIMING: 288920 CPU: 876.539, 0.00291134/step Wall: 876.539, 0.00291134/step, 0.170701 hours remaining, 207.156250 MB of memory in use. ENERGY: 288920 772.6244 2090.7083 1973.1622 117.0799 -205682.1303 17804.4415 114.0391 0.0000 34329.1256 -148480.9494 299.8048 -182810.0750 -148383.1488 300.6071 41.6292 73.5685 557247.5726 -17.5123 -17.7893 PRESSURE: 288960 269.991 -207.872 -71.9465 -176.47 134.458 -103.01 -87.7841 15.8313 362.185 GPRESSURE: 288960 307.219 -205.998 -100.585 -178.441 170.052 -113.84 -21.0241 48.6128 386.937 PRESSAVG: 288960 -62.09 -106.425 32.5373 -95.0464 -84.5793 -115.188 39.3385 -35.0411 67.5698 GPRESSAVG: 288960 -65.891 -96.0659 35.0343 -105.45 -76.7438 -114.888 27.6379 -33.8471 62.8559 TIMING: 288960 CPU: 876.656, 0.00292436/step Wall: 876.656, 0.00292436/step, 0.171433 hours remaining, 207.156250 MB of memory in use. ENERGY: 288960 741.0108 2079.5958 1977.0134 125.2535 -206050.8324 18137.8378 111.5199 0.0000 34366.4277 -148512.1734 300.1306 -182878.6011 -148416.0032 300.4054 255.5448 288.0696 555949.3042 -26.3665 -26.5930 PRESSURE: 289000 169.296 -71.8404 124.516 -46.5085 41.0898 -257.176 89.1107 -110.765 -142.303 GPRESSURE: 289000 98.2219 -165.528 82.6096 -12.1025 85.4326 -263.457 192.571 -97.1897 -22.2385 PRESSAVG: 289000 162.274 -50.3966 2.83437 -26.6174 -158.835 -88.5859 -4.57439 56.1662 86.7312 GPRESSAVG: 289000 168.051 -58.2487 -6.38662 -15.2579 -160.869 -98.9461 13.4128 57.5089 83.028 TIMING: 289000 CPU: 876.773, 0.0029291/step Wall: 876.773, 0.0029291/step, 0.171678 hours remaining, 207.156250 MB of memory in use. ENERGY: 289000 726.2652 2117.6138 1973.3980 129.7003 -205484.1412 17648.1277 112.1308 0.0000 34314.1933 -148462.7121 299.6744 -182776.9054 -148358.1941 299.9545 22.6942 53.8054 557093.6956 30.0565 30.0699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 289000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 289000 WRITING COORDINATES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 289000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 289040 38.8053 20.8784 -41.6328 0.998882 -12.9229 -59.2033 -155.351 -83.3047 -203.112 GPRESSURE: 289040 66.6462 -22.5806 -24.1473 11.0219 83.1585 1.34191 -121.415 -118.131 -232.538 PRESSAVG: 289040 102.361 97.9912 96.8662 96.4212 -105.423 -51.7519 18.5937 7.93159 12.6071 GPRESSAVG: 289040 97.8098 102.623 102.087 83.9793 -108.646 -49.4817 13.3703 5.84014 21.0961 TIMING: 289040 CPU: 876.97, 0.00492995/step Wall: 876.97, 0.00492995/step, 0.288895 hours remaining, 207.281250 MB of memory in use. ENERGY: 289040 774.5177 2055.7661 1969.5639 124.7893 -205690.4618 17710.0451 110.4789 0.0000 34436.9788 -148508.3220 300.7467 -182945.3008 -148409.1795 299.7106 -59.0766 -27.5777 557628.1781 3.1818 3.4201 PRESSURE: 289080 -119.625 -118.38 151.206 -142.436 -67.2809 196.361 55.2041 11.8045 -88.8884 GPRESSURE: 289080 -51.2868 -151.701 183.108 -118.742 -9.64783 167.074 28.3037 -6.7209 -105.515 PRESSAVG: 289080 -2.46025 -33.158 4.74647 -52.1769 20.4269 56.5198 -108.649 -53.6124 -1.58849 GPRESSAVG: 289080 0.829862 -28.3069 6.33337 -45.2504 19.742 53.651 -111.255 -50.744 -3.55858 TIMING: 289080 CPU: 877.086, 0.0028823/step Wall: 877.086, 0.0028823/step, 0.168871 hours remaining, 207.281250 MB of memory in use. ENERGY: 289080 762.8623 2094.1638 1971.5349 117.9511 -205625.7545 17764.1279 103.5666 0.0000 34278.5736 -148532.9744 299.3633 -182811.5481 -148440.5782 300.2962 -91.9313 -55.4833 557710.6700 5.4594 5.6711 PRESSURE: 289120 39.8612 -72.2687 9.23617 -57.9378 102.221 178.602 -9.53393 -29.3017 -212.296 GPRESSURE: 289120 75.4336 -126.389 5.02318 -49.6968 137.845 220.985 -21.2658 -54.6537 -180.043 PRESSAVG: 289120 -30.5942 -0.71014 40.6611 -4.46574 53.3006 241.321 -20.4569 37.5276 -5.54535 GPRESSAVG: 289120 -32.4234 -8.81218 51.7817 -7.09491 52.5902 244.672 -27.6652 31.7385 -3.41776 TIMING: 289120 CPU: 877.203, 0.0029361/step Wall: 877.203, 0.0029361/step, 0.17199 hours remaining, 207.281250 MB of memory in use. ENERGY: 289120 711.5717 2104.8158 1960.7357 135.4131 -205877.7525 17949.4290 123.9452 0.0000 34237.1372 -148654.7048 299.0014 -182891.8420 -148568.7466 299.7947 -23.4046 11.0787 558359.4173 5.7203 5.5830 PRESSURE: 289160 -212.542 -35.9694 -66.5897 -5.285 -52.2449 239.788 -31.2907 5.60085 -347.827 GPRESSURE: 289160 -185.778 -55.9931 -53.3621 140.131 -24.7273 295.212 -51.9507 -33.7714 -320.139 PRESSAVG: 289160 75.7154 -28.5381 -11.4475 -3.12961 69.086 209.899 -12.8371 -11.8445 -308.509 GPRESSAVG: 289160 74.8407 -26.1223 -17.4606 -1.60407 68.5717 221.888 -6.80324 -17.3249 -308.059 TIMING: 289160 CPU: 877.319, 0.00290566/step Wall: 877.319, 0.00290566/step, 0.170175 hours remaining, 207.281250 MB of memory in use. ENERGY: 289160 741.0493 2067.7950 1981.2206 107.7761 -206004.6957 17619.9397 128.9632 0.0000 34700.0058 -148657.9461 303.0438 -183357.9519 -148556.7286 301.3760 -204.2048 -176.8812 558169.4964 -54.5693 -54.8823 PRESSURE: 289200 -92.6151 115.313 -151.219 142.5 -203.386 142.555 -50.8421 -35.3899 -310.716 GPRESSURE: 289200 -32.7817 48.5398 -112.898 176.826 -215.391 55.5052 -96.2539 -41.9471 -257.463 PRESSAVG: 289200 -13.2568 -64.8658 -161.681 -39.304 12.811 257.703 -87.6972 38.6763 -50.0481 GPRESSAVG: 289200 -13.326 -63.4176 -165.085 -33.5678 15.7115 258.667 -86.9535 40.0544 -51.2342 TIMING: 289200 CPU: 877.436, 0.00292133/step Wall: 877.436, 0.00292133/step, 0.17106 hours remaining, 207.281250 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: 289200 751.0866 2088.4832 1949.8956 124.8213 -205731.4415 17600.2487 119.9039 0.0000 34485.4371 -148611.5651 301.1699 -183097.0022 -148508.0022 301.7368 -202.2390 -168.5452 558658.4424 -16.8313 -16.2829 PRESSURE: 289240 16.501 78.1596 -145.524 142.184 -92.1228 44.4999 -12.3766 -54.4199 -54.4028 GPRESSURE: 289240 25.4633 57.1915 -90.0413 73.7098 -47.3628 38.9277 -52.5633 -94.6948 -23.3408 PRESSAVG: 289240 94.609 59.6462 -124.928 109.839 -133.057 153.957 -15.8324 17.4267 17.1354 GPRESSAVG: 289240 98.8809 61.8063 -124.806 101.163 -132.477 147.936 -17.4698 24.3724 12.8934 TIMING: 289240 CPU: 877.552, 0.00289594/step Wall: 877.552, 0.00289594/step, 0.169541 hours remaining, 207.281250 MB of memory in use. ENERGY: 289240 755.6964 2043.4212 1997.3382 118.9713 -205737.9995 17800.0237 115.9407 0.0000 34251.5609 -148655.0471 299.1274 -182906.6080 -148556.0560 299.9552 -43.3415 -15.0801 558178.3882 -7.1043 -6.9008 PRESSURE: 289280 123.119 -136.231 -396.553 -30.779 23.1619 -107.828 -288.587 -51.7105 -154.317 GPRESSURE: 289280 177.322 -66.9979 -386.577 -39.5304 57.5222 -23.2848 -239.387 -78.4185 -140.901 PRESSAVG: 289280 46.6828 -43.8387 -211.491 38.5949 41.049 -53.8914 -59.0494 -75.3411 -143.538 GPRESSAVG: 289280 45.1896 -42.4536 -206.7 40.138 38.2059 -48.5485 -55.4865 -74.1218 -139.512 TIMING: 289280 CPU: 877.669, 0.00291542/step Wall: 877.669, 0.00291542/step, 0.170649 hours remaining, 207.281250 MB of memory in use. ENERGY: 289280 766.0432 2068.9003 2003.4305 129.3548 -205964.8727 17846.6529 117.6988 0.0000 34330.6473 -148702.1449 299.8181 -183032.7921 -148609.0275 299.6988 -2.6787 31.3142 557587.9343 -18.6022 -18.7054 PRESSURE: 289320 -278.298 -154.203 -73.5274 -48.0081 -127.955 -166.789 -27.0461 -117.396 -90.5106 GPRESSURE: 289320 -188.599 -172.583 -86.6338 -103.111 -125.495 -176.258 -32.5899 -84.7075 -77.0167 PRESSAVG: 289320 41.2529 -78.5436 -109.285 31.9029 46.5502 -68.043 -53.9381 -0.567298 -2.39934 GPRESSAVG: 289320 43.0305 -80.4236 -115.082 23.287 44.1283 -76.0127 -56.4457 -9.87218 -1.75913 TIMING: 289320 CPU: 877.785, 0.00291028/step Wall: 877.785, 0.00291028/step, 0.170316 hours remaining, 207.281250 MB of memory in use. ENERGY: 289320 736.6868 2045.6643 1968.3137 120.5414 -205965.7961 17529.5416 116.7203 0.0000 34692.7239 -148755.6041 302.9802 -183448.3280 -148661.5439 300.8394 -165.5879 -130.3701 556595.8878 28.4679 28.4665 PRESSURE: 289360 97.4066 -219.56 -33.1569 -140.048 135.23 46.4339 -50.1793 45.185 -120.431 GPRESSURE: 289360 145.172 -246.584 -13.6191 -119.783 127.129 42.2711 -1.55132 72.2848 -59.2458 PRESSAVG: 289360 86.4155 -253.704 44.6207 -159.359 -43.886 -99.3507 64.505 -76.7629 -97.9433 GPRESSAVG: 289360 87.0566 -263.56 52.0187 -150.677 -47.0443 -99.8344 63.0565 -79.6361 -94.7119 TIMING: 289360 CPU: 877.901, 0.00288636/step Wall: 877.901, 0.00288636/step, 0.168884 hours remaining, 207.281250 MB of memory in use. ENERGY: 289360 722.5141 2039.4509 1965.3944 117.3578 -206011.4275 17776.7230 111.2517 0.0000 34577.0499 -148701.6858 301.9700 -183278.7357 -148602.5036 300.9183 37.4019 71.0185 556172.4169 -18.4713 -18.2332 PRESSURE: 289400 -3.63069 -17.9069 56.0029 -71.5497 300.593 -43.4329 74.5863 2.65454 580.587 GPRESSURE: 289400 93.2393 -126.319 164.305 -144.909 292.015 -46.9492 34.3286 -6.50008 591.679 PRESSAVG: 289400 94.045 -113.915 -51.9766 -92.4519 -48.093 -101.05 -61.878 -72.5651 14.5216 GPRESSAVG: 289400 90.5038 -112.067 -58.9798 -88.503 -44.6282 -98.1338 -61.6705 -65.4668 13.4754 TIMING: 289400 CPU: 878.019, 0.00295278/step Wall: 878.019, 0.00295278/step, 0.172737 hours remaining, 207.281250 MB of memory in use. ENERGY: 289400 731.2233 2043.3874 1986.2757 126.8803 -206336.9135 18213.7358 108.9267 0.0000 34440.3146 -148686.1696 300.7758 -183126.4842 -148581.7266 300.3638 292.5166 325.6443 555130.1705 20.1579 19.7837 PRESSURE: 289440 152.381 185.132 -164.282 12.9132 191.591 -52.9376 -57.4182 70.8296 117.146 GPRESSURE: 289440 130.351 183.054 -136.242 -29.4632 267.925 -119.569 -145.386 176.776 161.787 PRESSAVG: 289440 44.7299 106.098 -110.274 -23.5632 92.4468 -56.0319 -37.1353 13.0297 54.7337 GPRESSAVG: 289440 45.5829 110.954 -109.11 -29.0442 91.0455 -64.3379 -30.7039 23.5556 56.5302 TIMING: 289440 CPU: 878.137, 0.00295992/step Wall: 878.137, 0.00295992/step, 0.173122 hours remaining, 207.281250 MB of memory in use. ENERGY: 289440 686.9864 2137.3028 2000.0114 107.1451 -205916.4503 17836.1706 111.2114 0.0000 34403.4407 -148634.1819 300.4538 -183037.6226 -148534.7886 300.4753 153.7061 186.6875 555586.9493 63.9701 64.3862 PRESSURE: 289480 -398.181 206.598 -156.075 54.529 16.1459 54.3857 -104.54 177.758 63.4675 GPRESSURE: 289480 -331.359 113.487 -172.743 44.489 31.4709 46.0669 -56.6239 175.549 76.7143 PRESSAVG: 289480 -156.508 69.2037 -225.026 -92.2754 104.12 -7.54056 -158.139 105.596 13.0527 GPRESSAVG: 289480 -156.838 68.1394 -225.575 -86.8273 104.797 1.86109 -160.872 100.086 11.843 TIMING: 289480 CPU: 878.255, 0.00294006/step Wall: 878.255, 0.00294006/step, 0.171928 hours remaining, 207.281250 MB of memory in use. ENERGY: 289480 759.1713 2061.0491 1972.1803 112.4820 -205962.7230 17736.2919 108.3164 0.0000 34588.7408 -148624.4912 302.0721 -183213.2320 -148529.0309 300.9638 -106.1893 -74.3913 556256.3252 -13.1120 -13.3991 PRESSURE: 289520 188.792 138.687 -104.161 78.0504 131.658 -83.8449 -34.7295 67.5808 165.85 GPRESSURE: 289520 188.781 56.6894 -111.549 125.128 263.326 -58.2012 -71.8931 75.5109 133.862 PRESSAVG: 289520 -15.0446 171.364 -50.9601 60.9805 -8.50568 -39.3371 10.534 94.817 84.3196 GPRESSAVG: 289520 -10.6932 158.898 -49.3329 71.1808 -4.40814 -41.7513 0.852105 99.6533 76.0092 TIMING: 289520 CPU: 878.372, 0.00294538/step Wall: 878.372, 0.00294538/step, 0.172207 hours remaining, 207.281250 MB of memory in use. ENERGY: 289520 734.7295 2071.9197 1964.4192 106.9593 -206286.0689 18064.7393 119.2020 0.0000 34522.3919 -148701.7080 301.4926 -183224.0999 -148606.2406 300.4244 162.0999 195.3226 556223.9814 20.2565 20.3026 PRESSURE: 289560 -48.8504 21.3361 -98.1915 36.3527 150.239 1.39865 -40.4802 40.7537 116.292 GPRESSURE: 289560 33.237 26.2454 -149.455 -13.072 159.861 84.8657 -22.4794 74.5861 118.494 PRESSAVG: 289560 12.0483 45.8481 -88.0088 27.7083 35.1188 -24.8853 -39.0031 78.6576 -10.0514 GPRESSAVG: 289560 8.02291 64.5606 -89.201 17.117 32.9218 -19.5615 -26.7007 70.7199 -4.7395 TIMING: 289560 CPU: 878.488, 0.00290142/step Wall: 878.488, 0.00290142/step, 0.169604 hours remaining, 207.281250 MB of memory in use. ENERGY: 289560 733.4375 2048.3918 1966.0962 118.8488 -205817.7216 17931.0207 121.6517 0.0000 34216.1452 -148682.1297 298.8181 -182898.2749 -148584.2611 300.0597 72.5602 103.8639 557899.1393 12.3719 12.0684 PRESSURE: 289600 53.7406 25.3519 -68.7629 68.3181 -106.523 67.4066 44.1703 46.9465 -106.025 GPRESSURE: 289600 68.7438 22.2233 -87.7045 70.0894 -58.3013 107.451 26.8709 -23.1327 -60.4294 PRESSAVG: 289600 -49.0162 31.6846 -100.71 65.4239 35.6073 136.653 -4.93613 137.162 7.73922 GPRESSAVG: 289600 -46.5633 26.7132 -98.4953 67.678 33.6225 137.692 -8.25885 135.384 7.75183 TIMING: 289600 CPU: 878.604, 0.00289477/step Wall: 878.604, 0.00289477/step, 0.169183 hours remaining, 207.281250 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: 289600 698.6194 2091.5062 1962.0611 124.0188 -205915.9952 17842.3949 118.5658 0.0000 34315.2672 -148763.5619 299.6838 -183078.8291 -148668.7480 299.9895 -52.9358 -16.6623 557938.5915 -1.8899 -1.7296 PRESSURE: 289640 104.013 5.98446 -141.986 34.3666 207.507 244.634 -97.1689 241.468 -26.6273 GPRESSURE: 289640 123.98 -85.2364 -127.763 60.918 218.404 264.296 -144.093 249.328 43.741 PRESSAVG: 289640 113.36 23.0607 -48.6937 66.6968 -39.8783 94.0108 39.9854 90.2797 33.8698 GPRESSAVG: 289640 108.736 24.9038 -56.8493 53.6253 -40.2667 95.7787 39.0917 92.6072 39.2601 TIMING: 289640 CPU: 878.721, 0.00291883/step Wall: 878.721, 0.00291883/step, 0.170557 hours remaining, 207.281250 MB of memory in use. ENERGY: 289640 709.4491 2057.4254 1961.1493 118.1521 -206074.1006 17931.7030 117.1017 0.0000 34375.9531 -148803.1667 300.2137 -183179.1198 -148708.8036 300.0253 94.9644 128.7084 557094.7071 35.7838 35.9097 PRESSURE: 289680 -35.9379 -180.092 -51.8512 -183.109 -213.994 -45.8025 -155.88 -138.955 183.054 GPRESSURE: 289680 1.88173 -168.064 -11.9832 -227.262 -150.852 13.1843 -179.028 -134.422 180.283 PRESSAVG: 289680 -127.635 -104.06 -42.85 -93.481 116.982 207.295 -82.4458 174.517 -37.0499 GPRESSAVG: 289680 -127.124 -106.667 -36.4712 -85.2975 120.673 196.183 -75.0851 177.817 -40.9203 TIMING: 289680 CPU: 878.837, 0.00288931/step Wall: 878.837, 0.00288931/step, 0.1688 hours remaining, 207.281250 MB of memory in use. ENERGY: 289680 714.7481 2072.3319 1977.9742 113.5664 -205817.4653 17697.9564 120.6861 0.0000 34331.9693 -148788.2328 299.8296 -183120.2021 -148686.0472 299.1614 -22.2925 10.4374 557615.6155 -15.9007 -15.7903 PRESSURE: 289720 -210.981 207.555 -2.56212 174.108 67.5389 172.507 -93.4499 60.4549 -113.452 GPRESSURE: 289720 -190.06 238.799 -0.459587 72.9022 83.5202 149.774 -72.7844 56.6807 -70.199 PRESSAVG: 289720 -171.412 -52.2004 88.7342 -67.1363 -19.6325 90.5874 -19.5147 -22.2275 191.156 GPRESSAVG: 289720 -168.288 -55.474 95.803 -63.6175 -21.5799 87.0386 -29.6218 -20.4861 188.812 TIMING: 289720 CPU: 878.952, 0.00289482/step Wall: 878.952, 0.00289482/step, 0.16909 hours remaining, 207.281250 MB of memory in use. ENERGY: 289720 740.0060 2080.8346 1965.7907 116.1507 -205822.1927 17719.4780 118.4447 0.0000 34331.8816 -148749.6065 299.8289 -183081.4880 -148651.9125 300.1685 -85.6316 -58.9128 557654.0801 0.0372 -0.3519 PRESSURE: 289760 -361.796 -121.769 -53.3486 -144.451 -51.0524 -205.898 -95.1339 -205.389 -90.7516 GPRESSURE: 289760 -297.528 -150.335 -122.593 -168.388 -12.5216 -160.874 -121.498 -198.722 -98.365 PRESSAVG: 289760 -111.122 114.893 -2.90393 82.4077 -11.3654 9.15389 -66.9268 -49.9698 54.9792 GPRESSAVG: 289760 -114.304 119.649 -7.61047 75.6545 -10.8874 22.0311 -68.0845 -52.1787 58.875 TIMING: 289760 CPU: 879.07, 0.00292808/step Wall: 879.07, 0.00292808/step, 0.171 hours remaining, 207.281250 MB of memory in use. ENERGY: 289760 727.1376 2051.6476 1997.9885 122.6004 -205446.3385 17547.3222 122.1171 0.0000 34149.6448 -148727.8802 298.2373 -182877.5250 -148632.4536 299.0858 -167.8666 -136.1382 559224.6548 -22.5028 -22.1056 PRESSURE: 289800 -53.2815 -19.722 84.5432 -22.2654 -205.694 148.333 76.0314 138.891 1.54537 GPRESSURE: 289800 12.2311 -4.78805 10.2761 -44.0952 -182.583 145.112 61.243 188.432 11.6089 PRESSAVG: 289800 -2.32929 -103.783 -45.0967 -116.156 -56.5587 -13.6763 -79.1547 -8.83378 166.704 GPRESSAVG: 289800 -1.96409 -109.334 -50.5024 -109.771 -53.1474 -17.3833 -72.9372 -15.7055 162.516 TIMING: 289800 CPU: 879.185, 0.00289564/step Wall: 879.185, 0.00289564/step, 0.169073 hours remaining, 207.281250 MB of memory in use. ENERGY: 289800 743.7732 2115.0018 1987.6928 127.8030 -205745.5225 17732.2437 112.3935 0.0000 34339.3186 -148587.2959 299.8938 -182926.6145 -148493.9496 299.6981 -85.8099 -52.9143 558352.4207 35.9387 35.8014 PRESSURE: 289840 -454.685 -271.837 -51.6887 -289.565 -73.5995 51.0346 25.0427 -12.3306 -16.54 GPRESSURE: 289840 -439.421 -220.97 -104.644 -263.541 -56.7795 68.9149 -9.60777 -21.6805 65.4342 PRESSAVG: 289840 -15.3769 -111.526 87.5643 -113.607 -1.81444 132.168 130.529 91.9724 103.159 GPRESSAVG: 289840 -12.1868 -106.374 93.8146 -116.172 -5.27669 130.829 128.514 95.8043 103.521 TIMING: 289840 CPU: 879.302, 0.00291312/step Wall: 879.302, 0.00291312/step, 0.170061 hours remaining, 207.281250 MB of memory in use. ENERGY: 289840 763.5971 2109.9226 1994.7779 113.9584 -205729.3510 17604.9402 113.9840 0.0000 34462.0245 -148566.1463 300.9654 -183028.1708 -148472.2245 300.6568 -181.6081 -143.5889 557946.9567 28.6560 28.6859 PRESSURE: 289880 308.901 -37.6399 74.07 -115.993 118.571 -25.4282 176.67 -67.9189 39.675 GPRESSURE: 289880 332.442 -107.33 39.1581 -75.1168 138.116 -89.676 129.905 -46.1627 87.9098 PRESSAVG: 289880 14.247 -11.6086 -0.189712 -51.2966 -0.872462 -8.62707 94.7129 -48.8625 -81.1383 GPRESSAVG: 289880 9.57847 -18.8029 -0.699767 -49.0536 2.96352 -11.2749 100.171 -51.893 -79.8933 TIMING: 289880 CPU: 879.42, 0.00294429/step Wall: 879.42, 0.00294429/step, 0.171848 hours remaining, 207.281250 MB of memory in use. ENERGY: 289880 744.5633 2099.7765 1986.6595 128.8823 -205853.6845 17908.3058 119.3944 0.0000 34235.8380 -148630.2648 298.9901 -182866.1028 -148539.6381 300.0831 155.7154 186.1560 556841.5500 -22.5879 -22.4504 PRESSURE: 289920 -56.366 73.6085 -17.4441 -55.4101 -134.454 138.834 67.693 53.3272 -243.231 GPRESSURE: 289920 -38.057 76.8088 56.8353 -45.8901 -160.956 86.1236 8.49042 89.3077 -139.339 PRESSAVG: 289920 54.5255 1.1538 -39.6457 -115.762 24.7228 173.396 54.5731 101.563 -67.4912 GPRESSAVG: 289920 57.4816 2.33758 -33.3162 -115.472 17.2018 169.814 46.3584 104.205 -62.8556 TIMING: 289920 CPU: 879.538, 0.00295604/step Wall: 879.538, 0.00295604/step, 0.172502 hours remaining, 207.281250 MB of memory in use. ENERGY: 289920 734.7380 2060.4056 1973.7033 119.2551 -205836.0278 17672.1960 120.9596 0.0000 34493.1469 -148661.6233 301.2372 -183154.7702 -148568.2652 300.1984 -144.6837 -112.7840 557745.0859 3.9190 3.9426 PRESSURE: 289960 -209.269 204.77 22.6717 40.3295 -0.925743 -269.539 18.9183 -289.06 -150.339 GPRESSURE: 289960 -193.089 251.604 -6.76944 19.2618 64.4622 -276.698 -43.0413 -291.391 -128.418 PRESSAVG: 289960 -66.9977 103.492 -19.0775 -53.2264 -41.566 -24.8017 26.4176 -83.327 -19.7908 GPRESSAVG: 289960 -71.7882 110.097 -34.6256 -53.9734 -36.0471 -25.3513 32.0225 -80.4126 -20.877 TIMING: 289960 CPU: 879.654, 0.00291115/step Wall: 879.654, 0.00291115/step, 0.16985 hours remaining, 207.281250 MB of memory in use. ENERGY: 289960 748.9105 2057.9033 1974.6914 115.3496 -205846.4112 17752.0448 125.0951 0.0000 34380.5989 -148691.8176 300.2543 -183072.4165 -148596.8304 300.1282 -120.1779 -85.6814 558102.7879 -42.7848 -42.9041 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 290000 42.5152 -30.516 81.9606 -126.77 153.933 -53.0246 82.4068 -50.0176 -190.006 GPRESSURE: 290000 -1.81251 32.5097 95.6321 -212.346 152.356 -168.291 41.496 -22.9138 -56.6016 PRESSAVG: 290000 58.6309 160.046 -53.8059 32.5804 65.8859 -52.5896 -71.8484 -75.002 58.6198 GPRESSAVG: 290000 63.8564 148.66 -36.7534 32.8496 62.4422 -39.6069 -85.2135 -84.095 56.9289 TIMING: 290000 CPU: 879.833, 0.00447401/step Wall: 879.833, 0.00447401/step, 0.260984 hours remaining, 207.281250 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: 290000 736.8890 2087.3391 1969.4293 102.0118 -205831.9187 17950.7724 111.2743 0.0000 34182.8016 -148691.4012 298.5269 -182874.2028 -148592.6075 300.3615 2.1474 31.3140 557545.8907 61.0455 61.0758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 PRESSURE: 290040 -22.0785 -15.0744 -23.8294 -15.648 -199.863 -299.773 -41.6848 -236.872 84.5632 GPRESSURE: 290040 -6.75465 -48.2194 -107.827 -53.5055 -94.8216 -309.37 41.6257 -215.35 57.1763 PRESSAVG: 290040 -63.201 75.141 74.3199 23.3953 -92.9559 -126.202 64.0914 -89.4365 -1.86361 GPRESSAVG: 290040 -61.2623 79.5515 59.7189 14.1959 -87.5534 -124.053 68.3617 -80.8204 -9.60453 TIMING: 290040 CPU: 879.952, 0.00297505/step Wall: 879.952, 0.00297505/step, 0.173511 hours remaining, 207.281250 MB of memory in use. ENERGY: 290040 801.8668 2064.5856 1961.0287 118.9481 -206107.8447 17965.6364 96.1149 0.0000 34377.0473 -148722.6169 300.2233 -183099.6642 -148633.7257 299.8827 -45.7929 -14.8000 557454.2613 -52.6735 -52.8067 PRESSURE: 290080 41.8156 42.4581 -12.6674 111.072 -156.252 -103.45 -23.3908 -6.27227 -221.766 GPRESSURE: 290080 20.6413 36.265 -10.1419 196.711 -148.341 -135.031 -39.3499 61.8691 -123.186 PRESSAVG: 290080 116.837 37.7306 -30.1499 80.1049 -57.3655 -132.909 -41.9338 -54.9689 -72.4144 GPRESSAVG: 290080 117.342 26.8001 -23.887 92.7192 -62.0124 -134.142 -40.9612 -64.6795 -69.3591 TIMING: 290080 CPU: 880.069, 0.00291847/step Wall: 880.069, 0.00291848/step, 0.17018 hours remaining, 207.281250 MB of memory in use. ENERGY: 290080 763.0384 2074.9805 1958.0507 106.0164 -205428.1615 17592.9427 114.5215 0.0000 34007.4104 -148811.2009 296.9952 -182818.6113 -148718.7199 298.7865 -112.0673 -83.6283 558860.1905 -4.3143 -4.6766 PRESSURE: 290120 -21.394 -33.3453 230.895 20.6826 62.8225 69.9931 211.328 187.525 328.618 GPRESSURE: 290120 -8.80551 -83.7406 172.587 47.6884 141.877 53.2196 217.594 206.545 329.274 PRESSAVG: 290120 -6.84863 -16.0254 32.0745 53.5234 -16.3994 22.5251 19.0846 123.747 -10.9233 GPRESSAVG: 290120 -13.339 -9.22478 29.4963 51.708 -14.0872 17.7652 15.4699 133.318 -6.32099 TIMING: 290120 CPU: 880.186, 0.00292815/step Wall: 880.186, 0.00292815/step, 0.170711 hours remaining, 207.281250 MB of memory in use. ENERGY: 290120 713.6435 2083.2236 1961.0726 100.2271 -205791.3252 17896.1372 114.8415 0.0000 34194.8831 -148727.2967 298.6324 -182922.1798 -148633.4963 299.0046 123.3488 154.1154 557711.0400 -11.3904 -11.2490 PRESSURE: 290160 -291.702 -138.567 20.1067 -132.091 168.729 -235.284 6.24013 -108.15 -3.84972 GPRESSURE: 290160 -292.861 -61.6563 -55.079 -266.436 209.067 -62.5427 73.4177 -216.125 61.1391 PRESSAVG: 290160 -144.423 -112.591 20.8624 -77.5559 164.318 -187.808 -2.55793 -56.4811 94.2921 GPRESSAVG: 290160 -141.076 -106.999 21.6773 -87.5618 165.91 -184.539 9.83921 -63.4743 90.4285 TIMING: 290160 CPU: 880.302, 0.00289688/step Wall: 880.302, 0.00289688/step, 0.168856 hours remaining, 207.281250 MB of memory in use. ENERGY: 290160 773.1822 2102.9175 1985.6880 105.2499 -205955.5164 17834.9788 118.3608 0.0000 34311.0624 -148724.0768 299.6470 -183035.1392 -148627.4165 299.0545 -42.2741 -7.5518 557855.9911 38.0623 38.4210 PRESSURE: 290200 -35.0106 -17.4435 -66.5284 -23.3501 224.221 51.0309 -40.6744 74.5978 252.145 GPRESSURE: 290200 17.6197 61.2328 -99.3739 -91.0039 301.338 86.4631 11.1702 34.5248 211.715 PRESSAVG: 290200 -128.027 -17.1183 47.1968 -24.1705 52.1235 -118.737 54.0064 -53.1434 -44.5425 GPRESSAVG: 290200 -131.033 -18.5661 46.8645 -19.5237 55.9828 -124.036 48.405 -50.0307 -45.4172 TIMING: 290200 CPU: 880.419, 0.00291374/step Wall: 880.419, 0.00291374/step, 0.169806 hours remaining, 207.281250 MB of memory in use. ENERGY: 290200 689.2815 2068.2209 1989.8094 116.9380 -205681.7846 17753.6897 115.3649 0.0000 34198.6823 -148749.7980 298.6656 -182948.4802 -148654.8710 299.4498 147.1182 176.8907 558359.6271 -40.1486 -40.1559 PRESSURE: 290240 -88.3999 2.96559 -110.468 -56.764 281.648 -12.9188 -30.2977 -68.1221 229.396 GPRESSURE: 290240 -93.6075 37.7902 -113.619 -37.8801 306.156 -59.7204 35.6373 -38.0699 324.256 PRESSAVG: 290240 -171.699 -22.3315 -84.9761 -49.0476 -4.14087 2.41771 -31.0659 -13.8501 49.7709 GPRESSAVG: 290240 -170.483 -23.8277 -82.0218 -45.5229 -13.5279 -0.0396657 -26.6535 -16.7805 56.6853 TIMING: 290240 CPU: 880.536, 0.00294451/step Wall: 880.536, 0.0029445/step, 0.171566 hours remaining, 207.281250 MB of memory in use. ENERGY: 290240 732.7760 2071.9186 1972.0232 117.2050 -205809.3519 17953.6893 116.0096 0.0000 34203.6344 -148642.0957 298.7088 -182845.7301 -148549.0072 299.1172 140.8813 178.9350 558576.4491 -42.0229 -42.4419 PRESSURE: 290280 111.699 250.08 -50.354 133.01 370.916 224.89 51.1597 101.824 -102.71 GPRESSURE: 290280 144.654 382.129 -52.6578 89.3862 379.811 237.781 92.7753 41.2003 -49.4423 PRESSAVG: 290280 -158.565 181.994 -71.9151 87.6173 250.826 91.4235 8.85594 4.42234 -88.3518 GPRESSAVG: 290280 -156.691 187.801 -79.791 89.8196 250.087 87.6472 7.30672 8.46179 -88.6232 TIMING: 290280 CPU: 880.654, 0.00294539/step Wall: 880.654, 0.00294539/step, 0.171585 hours remaining, 207.281250 MB of memory in use. ENERGY: 290280 746.8683 2073.0925 1978.5899 119.7274 -205773.0823 17925.8616 116.4319 0.0000 34227.7583 -148584.7524 298.9195 -182812.5107 -148490.8901 299.0607 126.6348 158.3411 558477.8035 1.3031 1.5910 PRESSURE: 290320 97.8359 -85.589 -270.851 -156.391 248.19 -80.853 -18.2224 -215.76 102.234 GPRESSURE: 290320 75.2905 -66.6435 -246.66 -116.021 255.041 -62.1989 47.7413 -201.902 213.906 PRESSAVG: 290320 -44.964 35.6024 -241.193 -56.5992 77.5111 -15.4773 -41.9612 -144.69 -53.9117 GPRESSAVG: 290320 -46.9772 37.6217 -243.843 -69.506 81.2385 -3.69587 -47.0558 -148.539 -55.035 TIMING: 290320 CPU: 880.772, 0.00295279/step Wall: 880.772, 0.00295279/step, 0.171983 hours remaining, 207.281250 MB of memory in use. ENERGY: 290320 734.3369 2035.0701 1965.6506 113.7725 -206151.3027 18106.1250 115.3721 0.0000 34462.2436 -148618.7319 300.9673 -183080.9755 -148516.8349 299.6442 149.4201 181.4124 558222.8426 -7.1215 -6.9246 PRESSURE: 290360 -33.359 -140.285 -262.477 -135.894 231.233 78.7156 -116.191 22.6809 -163.902 GPRESSURE: 290360 9.14785 -92.8607 -260.734 -138.18 246.199 121.204 -86.9791 46.5949 -113.351 PRESSAVG: 290360 -17.8992 -129.714 -297.75 -167.693 -41.966 35.6325 -83.2238 -67.5612 -151.051 GPRESSAVG: 290360 -9.74234 -140.332 -291.586 -154.34 -48.8097 28.1892 -84.14 -66.1731 -152.015 TIMING: 290360 CPU: 880.89, 0.0029441/step Wall: 880.89, 0.0029441/step, 0.171445 hours remaining, 207.281250 MB of memory in use. ENERGY: 290360 727.3425 2034.4940 1972.0279 115.5856 -205963.5784 17879.1906 106.9887 0.0000 34439.4647 -148688.4845 300.7684 -183127.9492 -148585.7435 300.2675 11.3239 47.3320 558957.1220 -70.3054 -70.1891 PRESSURE: 290400 362.368 -138.5 -23.1348 -56.2677 256.783 -275.384 -50.9378 -192.432 190.526 GPRESSURE: 290400 317.604 -131.973 28.0004 -77.316 309.599 -173.754 -81.698 -269.294 271.269 PRESSAVG: 290400 34.1502 -49.1308 2.4362 -3.1309 25.6179 -82.0891 39.8513 -71.715 77.4908 GPRESSAVG: 290400 38.7882 -50.9405 6.29605 2.44695 27.2555 -76.7263 34.858 -69.8124 70.995 TIMING: 290400 CPU: 881.007, 0.00292611/step Wall: 881.007, 0.00292611/step, 0.170365 hours remaining, 207.281250 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: 290400 721.2494 2083.5475 1979.8705 105.1491 -206169.3130 18146.6424 104.3761 0.0000 34354.8469 -148673.6312 300.0294 -183028.4781 -148573.0215 300.5928 269.8921 299.4910 557314.1746 45.7530 45.6796 PRESSURE: 290440 55.9281 -239.877 163.069 -181.734 -120.98 -203.742 80.8797 -75.4286 -36.24 GPRESSURE: 290440 124.774 -194.033 193.755 -222.856 -99.8343 -248.939 -32.0013 -61.5331 -33.5527 PRESSAVG: 290440 56.9029 -114.874 101.316 -42.8756 9.96665 -95.1449 44.1346 14.9485 -106.025 GPRESSAVG: 290440 49.3551 -109.87 95.2655 -61.6783 14.4817 -96.5526 56.9132 7.88191 -103.093 TIMING: 290440 CPU: 881.125, 0.00294786/step Wall: 881.125, 0.00294786/step, 0.171598 hours remaining, 207.281250 MB of memory in use. ENERGY: 290440 745.2381 2060.9294 1947.3538 104.5487 -205882.5798 17695.8188 120.1904 0.0000 34545.4700 -148663.0307 301.6942 -183208.5007 -148562.1430 299.6667 -33.7640 -2.8708 557487.1741 -13.0517 -13.0854 PRESSURE: 290480 -103.074 119.878 55.085 92.6968 -127.933 -95.5024 86.563 28.6488 81.1236 GPRESSURE: 290480 -38.9838 110.238 95.7766 157.291 -136.582 -95.3708 90.8461 26.2495 111.917 PRESSAVG: 290480 -47.6001 27.4399 169.375 39.6266 24.162 -97.4179 130.932 35.5523 -11.5994 GPRESSAVG: 290480 -46.9623 27.9038 167.839 50.6571 22.9745 -101.931 124.844 41.1539 -12.6744 TIMING: 290480 CPU: 881.241, 0.00290599/step Wall: 881.241, 0.00290598/step, 0.169128 hours remaining, 207.281250 MB of memory in use. ENERGY: 290480 794.8939 2028.9880 1968.1947 115.3785 -206015.4297 17923.8281 124.1325 0.0000 34341.7884 -148718.2254 299.9154 -183060.0139 -148631.5264 300.4514 -49.9612 -21.2162 556914.9304 -11.6792 -12.2207 PRESSURE: 290520 5.13026 123.083 -94.8736 112.636 -183.134 -236.183 15.7849 -71.3655 -93.4804 GPRESSURE: 290520 122.172 126.951 -111.13 84.8148 -128.829 -227.333 64.1976 0.985696 -154.612 PRESSAVG: 290520 66.0271 57.4329 69.0701 30.374 -54.3497 -79.2257 156.523 52.5793 11.4357 GPRESSAVG: 290520 64.7471 54.6951 73.8032 21.3403 -53.7568 -67.8814 160.131 55.5296 12.4087 TIMING: 290520 CPU: 881.358, 0.00290944/step Wall: 881.358, 0.00290944/step, 0.169297 hours remaining, 207.281250 MB of memory in use. ENERGY: 290520 732.0061 2014.3358 1988.8738 119.5400 -205602.8978 17551.2242 124.4359 0.0000 34337.0869 -148735.3951 299.8743 -183072.4820 -148636.9715 300.7305 -90.4949 -53.7566 557381.0790 7.7044 7.7997 PRESSURE: 290560 9.75334 31.4473 -54.3391 80.4848 -39.0935 -111.634 4.57572 127.662 -36.1025 GPRESSURE: 290560 55.2578 -43.8544 -101.541 52.9971 -14.1702 -115.746 24.5186 161.475 2.87649 PRESSAVG: 290560 64.3277 -51.1874 -87.2448 -31.5593 45.6098 -218.497 -4.46984 5.30948 -153.242 GPRESSAVG: 290560 65.8949 -48.7706 -85.7984 -32.6222 41.2671 -224.107 -0.874249 -10.349 -150.515 TIMING: 290560 CPU: 881.475, 0.0029246/step Wall: 881.475, 0.0029246/step, 0.170146 hours remaining, 207.281250 MB of memory in use. ENERGY: 290560 760.6037 2072.4176 1975.9998 113.1790 -206056.4099 17940.5988 122.5276 0.0000 34356.3905 -148714.6927 300.0429 -183071.0833 -148605.9627 300.1606 -21.8142 14.6547 556239.5272 -14.4348 -14.4509 PRESSURE: 290600 -63.1119 -43.6383 -104.018 19.1573 79.5495 2.75338 -147.902 85.0179 -44.442 GPRESSURE: 290600 8.7706 -29.4696 14.2611 87.0015 65.8345 33.3523 -189.589 75.8445 14.3273 PRESSAVG: 290600 -7.08122 -127.379 -102.293 -68.5377 45.4094 -79.2052 -92.084 102.023 26.5718 GPRESSAVG: 290600 -6.79323 -132.273 -105.97 -58.7612 49.5939 -74.9364 -100.868 112.716 23.7325 TIMING: 290600 CPU: 881.591, 0.0029207/step Wall: 881.591, 0.0029207/step, 0.169887 hours remaining, 207.281250 MB of memory in use. ENERGY: 290600 723.0261 2028.6957 1958.0076 114.1390 -205678.1443 17671.9056 119.4875 0.0000 34360.8300 -148702.0529 300.0817 -183062.8829 -148599.3879 300.7992 -9.3348 29.6441 556969.6117 21.6333 22.1777 PRESSURE: 290640 129.474 -176.345 219.354 -94.1188 -112.322 -24.7889 108.028 -88.5529 -29.5157 GPRESSURE: 290640 182.188 -212.015 188.893 -100.366 -90.4839 -16.7318 105.692 -150.542 14.0087 PRESSAVG: 290640 87.0576 -171.628 11.0222 -96.4559 -93.6088 -27.9834 -63.2618 -46.4879 -45.2904 GPRESSAVG: 290640 91.8699 -165.488 15.4772 -98.7137 -100.87 -42.184 -71.4864 -37.2853 -43.5173 TIMING: 290640 CPU: 881.708, 0.00291382/step Wall: 881.708, 0.00291382/step, 0.169455 hours remaining, 207.281250 MB of memory in use. ENERGY: 290640 738.6701 2107.4562 1960.8271 96.2527 -205498.9346 17450.8112 115.6279 0.0000 34251.7291 -148777.5603 299.1289 -183029.2894 -148675.8905 299.0827 -4.1211 35.2377 556632.0362 -17.2806 -17.5058 PRESSURE: 290680 -130.182 -117.461 -170.289 -90.9056 -172.233 -52.0731 -241.402 -113.787 -55.7714 GPRESSURE: 290680 -70.2461 -102.818 -156.676 -58.0524 -140.752 -61.522 -187.222 -107.068 -40.6455 PRESSAVG: 290680 53.8757 -68.294 58.8806 -11.5114 -73.7219 -19.8406 -38.7786 -96.222 -3.27462 GPRESSAVG: 290680 52.1441 -69.9098 60.7252 -6.95928 -71.9553 -5.93799 -38.4263 -103.757 -2.4748 TIMING: 290680 CPU: 881.824, 0.00288741/step Wall: 881.824, 0.00288741/step, 0.167887 hours remaining, 207.281250 MB of memory in use. ENERGY: 290680 777.8082 2059.4821 1980.8587 113.2664 -205847.8815 17627.5984 103.9496 0.0000 34407.8369 -148777.0811 300.4922 -183184.9180 -148679.6054 298.8306 -119.3956 -83.8811 556011.4654 -7.7069 -7.4287 PRESSURE: 290720 -78.6484 -1.12584 41.1767 9.20817 -94.6805 -182.359 -84.1663 -134.108 121.012 GPRESSURE: 290720 30.4533 10.008 -24.9014 -64.6214 -43.0075 -164.999 -70.6628 -97.4321 67.2115 PRESSAVG: 290720 157.417 -14.9269 116.539 -4.33759 -148.069 -50.2298 24.2492 -61.3175 -50.5092 GPRESSAVG: 290720 155.336 -19.5104 115.908 -3.82589 -143.835 -56.8995 32.7739 -56.5336 -52.5279 TIMING: 290720 CPU: 881.941, 0.00294098/step Wall: 881.941, 0.00294098/step, 0.170969 hours remaining, 207.281250 MB of memory in use. ENERGY: 290720 725.2039 2072.3492 1984.4041 117.6870 -205590.6403 17709.3637 109.5028 0.0000 34130.1982 -148741.9314 298.0675 -182872.1296 -148651.5614 300.1234 -17.4391 18.2191 556192.2026 -13.7207 -13.6758 PRESSURE: 290760 -188.56 -32.8224 73.92 -19.321 252.298 -142.788 -32.0599 -24.9878 -425.881 GPRESSURE: 290760 -85.0687 53.1231 -1.6338 -43.6058 248.301 -171.181 -20.8724 -17.4968 -421.579 PRESSAVG: 290760 46.0835 -11.9396 61.0191 -4.21557 1.59711 -128.771 -45.8223 -37.4276 -69.6942 GPRESSAVG: 290760 46.3315 -6.87641 51.8827 -6.60195 2.65959 -133.068 -41.3468 -40.0744 -71.6054 TIMING: 290760 CPU: 882.057, 0.00289978/step Wall: 882.057, 0.00289978/step, 0.168542 hours remaining, 207.281250 MB of memory in use. ENERGY: 290760 738.9202 2027.9501 1962.0307 106.9821 -205510.0642 17459.7014 105.1312 0.0000 34366.2778 -148743.0707 300.1293 -183109.3484 -148642.2041 300.6253 -120.7146 -86.1154 556412.9779 -7.3379 -7.5381 PRESSURE: 290800 42.0438 -27.3715 101.021 -1.05464 89.4163 -182.673 -0.0412727 -34.1671 -58.2788 GPRESSURE: 290800 92.7721 48.0365 107.186 -80.6883 126.432 -229.099 -58.348 36.3646 -44.4557 PRESSAVG: 290800 -12.234 72.5462 -33.0999 98.287 129.348 -164.064 -157.28 -32.6658 -192.68 GPRESSAVG: 290800 -10.2542 73.8415 -26.5056 93.856 123.634 -162.955 -158.029 -31.2331 -190.439 TIMING: 290800 CPU: 882.174, 0.00291004/step Wall: 882.174, 0.00291004/step, 0.169106 hours remaining, 207.281250 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: 290800 751.5462 2042.8565 1965.7483 104.4207 -205995.5049 17894.7565 111.5956 0.0000 34347.3230 -148777.2580 299.9637 -183124.5810 -148681.9829 299.6599 24.3938 58.2495 556032.9529 -25.1887 -25.6862 PRESSURE: 290840 -64.9515 -11.405 98.0084 -1.96187 168.22 -63.764 -45.7917 87.0678 -195.672 GPRESSURE: 290840 -76.3961 -18.3499 23.4056 -71.3693 203.399 -137.248 -61.6897 131.472 -106.171 PRESSAVG: 290840 18.2813 -40.7406 98.9874 -17.1017 98.9841 -137.996 -13.4163 29.7383 -5.47258 GPRESSAVG: 290840 9.87497 -46.9361 97.9966 -15.2536 106.86 -150.183 -11.6991 30.3109 -6.31023 TIMING: 290840 CPU: 882.29, 0.00290116/step Wall: 882.29, 0.00290116/step, 0.168557 hours remaining, 207.281250 MB of memory in use. ENERGY: 290840 725.3211 2063.0318 1983.9644 115.5639 -205843.7658 17810.8892 114.8447 0.0000 34257.6560 -148772.4948 299.1806 -183030.1507 -148673.2722 299.9555 -30.8013 6.9438 556390.3731 37.2643 36.8083 PRESSURE: 290880 -158.003 -198.151 -25.2141 -231.929 212.05 -93.5485 -183.615 -108.431 -530.482 GPRESSURE: 290880 -152.833 -248.436 -38.3709 -179.329 231.718 -83.7147 -163.238 -227.886 -466.225 PRESSAVG: 290880 -62.7201 -71.5025 171.786 -88.4959 160.165 -9.61099 29.3437 53.1236 -91.7189 GPRESSAVG: 290880 -54.8557 -65.2446 173.14 -90.5753 153.666 2.42399 29.0285 40.171 -93.4142 TIMING: 290880 CPU: 882.406, 0.00291216/step Wall: 882.406, 0.00291216/step, 0.169164 hours remaining, 207.281250 MB of memory in use. ENERGY: 290880 717.7925 2078.6791 1983.5749 119.0233 -205517.6673 17418.6925 117.5970 0.0000 34350.1061 -148732.2018 299.9880 -183082.3080 -148632.9678 299.5518 -158.8116 -129.1134 555918.1674 1.9088 1.7988 PRESSURE: 290920 -127.155 -0.485368 78.0373 -13.7911 -67.6026 -31.0872 -79.3804 -189.224 -249.808 GPRESSURE: 290920 -163.149 75.3539 71.2259 -97.1192 61.4527 41.369 -25.7527 -269.858 -245.24 PRESSAVG: 290920 54.8107 8.69414 76.9319 -20.0162 87.2775 -69.4942 -96.8043 -161.701 -171.64 GPRESSAVG: 290920 51.4931 6.86151 80.0998 -17.4437 89.4127 -69.529 -105.538 -152.514 -169.503 TIMING: 290920 CPU: 882.523, 0.00293202/step Wall: 882.523, 0.00293202/step, 0.170285 hours remaining, 207.281250 MB of memory in use. ENERGY: 290920 766.8837 2084.8354 1969.5352 119.6289 -205211.2141 17372.6275 118.1475 0.0000 33986.1600 -148793.3959 296.8096 -182779.5559 -148698.7653 299.3913 -148.1884 -115.6454 556236.5483 -9.8506 -9.5325 PRESSURE: 290960 -133.641 50.2336 28.8961 -23.9303 -260.169 172.07 -117.053 -39.8054 -97.19 GPRESSURE: 290960 -130.64 87.7437 10.2594 -77.7501 -221.831 140.466 -63.9862 21.6332 -45.0937 PRESSAVG: 290960 -23.5584 -58.9663 60.2047 -101.305 27.3204 149.463 -100.644 -58.4616 -3.8502 GPRESSAVG: 290960 -25.2553 -69.8976 53.3015 -98.4899 29.0281 144.874 -106.833 -50.2363 -3.65294 TIMING: 290960 CPU: 882.639, 0.00288906/step Wall: 882.639, 0.00288906/step, 0.167758 hours remaining, 207.281250 MB of memory in use. ENERGY: 290960 711.5169 2046.5598 1975.6910 115.0222 -205573.1237 17544.1651 111.0478 0.0000 34333.1800 -148735.9410 299.8402 -183069.1210 -148642.9726 299.1536 -163.6668 -132.5213 556654.5078 -0.0294 0.0400 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 291000 WRITING COORDINATES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 291000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 291000 -83.641 106.278 -215.564 97.5114 -13.7706 0.292134 -246.471 -171.206 -268.459 GPRESSURE: 291000 -57.4865 68.6175 -221.91 18.7962 -12.1779 -33.7871 -135.63 -149.951 -188.496 PRESSAVG: 291000 -10.0996 2.20889 11.7882 -47.632 -87.4181 96.0662 -68.7473 -93.1423 -9.83529 GPRESSAVG: 291000 -11.6768 8.94681 8.97379 -42.6989 -86.5121 106.082 -57.0106 -103.278 -8.28429 TIMING: 291000 CPU: 882.776, 0.00341672/step Wall: 882.776, 0.00341672/step, 0.19836 hours remaining, 207.406250 MB of memory in use. ENERGY: 291000 725.3847 2060.2032 1942.2897 119.1149 -205803.4764 17648.0682 112.6781 0.0000 34350.8539 -148844.8836 299.9946 -183195.7375 -148741.2976 299.6775 -121.9568 -86.0534 556488.8829 -35.7843 -35.4911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 291000 PRESSURE: 291040 -2.93248 -97.3044 -117.915 -35.4963 64.0007 192.898 -19.2644 17.6855 223.634 GPRESSURE: 291040 38.0188 -146.925 -207.142 -87.3504 104.809 213.794 56.8615 -23.6744 233.685 PRESSAVG: 291040 -39.7602 -81.0372 -102.487 -48.0873 118.145 127.804 -55.6674 -30.1847 -93.4658 GPRESSAVG: 291040 -36.0534 -87.13 -100.244 -48.2377 115.419 119.169 -55.7741 -23.1781 -95.442 TIMING: 291040 CPU: 882.899, 0.00307485/step Wall: 882.899, 0.00307485/step, 0.178478 hours remaining, 207.406250 MB of memory in use. ENERGY: 291040 746.1938 2101.3824 1984.9052 102.1555 -206116.3146 17904.0093 115.4748 0.0000 34359.0714 -148803.1223 300.0663 -183162.1937 -148705.5475 300.1347 94.9008 125.5045 555522.2539 -5.0271 -5.3587 PRESSURE: 291080 -57.7357 -60.6189 -225.38 16.6679 -63.8509 102.38 -100.828 -23.1242 -239.133 GPRESSURE: 291080 16.2919 -39.2551 -201.799 30.8783 -85.974 132.738 -102.54 42.6543 -191.338 PRESSAVG: 291080 23.7197 -87.7357 -154.744 -19.6874 -19.6237 129.466 -44.7956 -23.2916 -4.25956 GPRESSAVG: 291080 25.4995 -76.4506 -149.095 -17.3162 -23.272 128.354 -50.7336 -23.4872 -2.4906 TIMING: 291080 CPU: 883.014, 0.00289447/step Wall: 883.014, 0.00289447/step, 0.167976 hours remaining, 207.406250 MB of memory in use. ENERGY: 291080 775.4572 2094.0471 1992.7777 111.2682 -205908.7215 17600.0864 119.5956 0.0000 34472.0471 -148743.4421 301.0530 -183215.4892 -148649.4030 300.2558 -120.2400 -87.0068 555777.6118 -0.0545 -0.0877 PRESSURE: 291120 -255.209 -92.7205 -203.575 -53.1157 -200.772 0.64843 -113.929 -21.3622 -41.3959 GPRESSURE: 291120 -214.462 -159.697 -233.649 12.9817 -219.731 -24.5923 -46.2393 -113.291 31.1397 PRESSAVG: 291120 -15.4833 24.9249 -166.766 87.8345 -4.78753 34.3733 -55.0587 -44.1469 36.5484 GPRESSAVG: 291120 -15.4327 28.6128 -175.099 72.9635 1.58353 44.0237 -45.2006 -54.3028 31.2566 TIMING: 291120 CPU: 883.13, 0.00288338/step Wall: 883.13, 0.00288338/step, 0.1673 hours remaining, 207.406250 MB of memory in use. ENERGY: 291120 711.4409 2120.7782 1974.8946 107.6038 -205494.2866 17516.9549 117.1302 0.0000 34208.4414 -148737.0426 298.7508 -182945.4840 -148642.4040 300.4772 -165.7922 -134.3512 557588.3241 5.4259 5.8025 PRESSURE: 291160 -162.091 -101.509 -71.5375 -50.4801 -104.562 167.237 -55.2702 206.474 -106.384 GPRESSURE: 291160 -176.886 -114.644 -81.8914 -71.8494 -18.2997 224.056 -74.5543 202.926 -62.6925 PRESSAVG: 291160 -33.0662 -75.1165 -126.461 -38.3449 82.7875 -32.8905 -57.5129 -13.8105 -24.6477 GPRESSAVG: 291160 -41.2915 -86.4993 -123.485 -26.4515 84.2645 -37.2862 -69.9394 -17.1148 -17.1627 TIMING: 291160 CPU: 883.245, 0.00287532/step Wall: 883.245, 0.00287532/step, 0.166801 hours remaining, 207.406250 MB of memory in use. ENERGY: 291160 739.2230 2053.0239 2002.6379 118.4794 -205306.4759 17316.8978 117.9411 0.0000 34270.2578 -148688.0150 299.2907 -182958.2728 -148594.9082 299.5716 -124.3457 -85.9592 557672.8098 8.3578 8.6034 PRESSURE: 291200 108.498 -158.315 106.416 -73.3423 -261.061 31.0566 28.3692 34.7075 194.693 GPRESSURE: 291200 169.146 -179.02 80.2115 1.46042 -208.593 -1.72112 41.8942 -38.6785 179.598 PRESSAVG: 291200 -58.1284 -46.6723 64.1331 18.4897 -24.4454 84.2641 23.5666 109.36 134.618 GPRESSAVG: 291200 -57.0933 -37.3177 72.6677 12.8916 -25.6672 88.2323 28.2516 107.26 135.225 TIMING: 291200 CPU: 883.361, 0.00290066/step Wall: 883.361, 0.00290066/step, 0.168238 hours remaining, 207.406250 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: 291200 752.6882 2034.6079 1975.5706 118.1197 -205702.4388 17602.9971 116.8990 0.0000 34310.4810 -148791.0753 299.6420 -183101.5563 -148693.0267 300.0285 14.0434 46.7171 556527.3329 17.3480 17.4882 PRESSURE: 291240 226.715 -174.636 91.5273 -95.9006 -70.2669 11.1841 -16.7677 35.9706 31.077 GPRESSURE: 291240 190.692 -76.8308 74.6114 -103.31 -46.0713 -10.62 4.50048 -29.5802 141.526 PRESSAVG: 291240 15.9289 -28.2121 41.7533 67.8238 -121.911 -20.8091 -65.565 -2.50888 152.58 GPRESSAVG: 291240 17.9403 -35.5443 40.1809 73.308 -126.948 -27.2014 -63.2888 7.76873 155.055 TIMING: 291240 CPU: 883.476, 0.00287875/step Wall: 883.476, 0.00287875/step, 0.166935 hours remaining, 207.406250 MB of memory in use. ENERGY: 291240 757.2853 2086.9966 1981.5693 123.7367 -205866.2594 17849.1749 113.4791 0.0000 34269.2171 -148684.8002 299.2816 -182954.0173 -148588.6464 299.7385 62.5083 95.3824 556322.7638 15.5324 15.3490 PRESSURE: 291280 51.9951 95.1472 -68.0803 81.4365 -40.903 123.503 -126.802 120.643 110.743 GPRESSURE: 291280 59.7961 141.771 -48.4831 96.2977 14.3416 117.058 -141.451 63.0365 125.568 PRESSAVG: 291280 50.6632 -3.66572 142.519 24.0353 -159.427 6.19858 71.068 14.5504 129.143 GPRESSAVG: 291280 56.7967 7.85539 139.89 19.2096 -159.181 1.14637 59.0851 13.4051 122.69 TIMING: 291280 CPU: 883.591, 0.0028682/step Wall: 883.591, 0.0028682/step, 0.166292 hours remaining, 207.406250 MB of memory in use. ENERGY: 291280 741.6786 2082.4024 1953.5533 119.7578 -205809.0910 17824.7817 114.1095 0.0000 34307.2376 -148665.5702 299.6136 -182972.8077 -148564.9634 299.9033 40.6118 66.5685 556331.9277 6.7930 6.7684 PRESSURE: 291320 114.417 -35.2772 -66.824 -134.047 -178.563 78.3716 -93.2606 -25.2921 -258.458 GPRESSURE: 291320 149.452 21.9294 -127.216 -196.182 -151.501 105.085 -50.8126 -33.5551 -220.361 PRESSAVG: 291320 153.56 -17.304 -69.2772 -71.6635 80.4929 79.3175 -118.571 32.3489 -152.257 GPRESSAVG: 291320 149.277 -22.8479 -75.2063 -71.8334 87.4377 84.0574 -104.373 38.4915 -155.641 TIMING: 291320 CPU: 883.706, 0.00288718/step Wall: 883.706, 0.00288718/step, 0.16736 hours remaining, 207.406250 MB of memory in use. ENERGY: 291320 730.6439 2069.6317 1996.1332 123.1288 -205604.1617 17525.0226 107.7901 0.0000 34408.3384 -148643.4729 300.4966 -183051.8114 -148551.6018 300.3627 -107.5349 -74.1367 556461.2727 27.2656 27.0246 PRESSURE: 291360 -205.643 241.756 -143.354 150.611 -108.065 80.0455 -114.313 -33.6805 -500.847 GPRESSURE: 291360 -175.266 234.505 -172.154 133.613 -29.4786 145.839 -156.904 -71.9928 -523.784 PRESSAVG: 291360 100.645 121.893 -63.9828 15.5067 11.3461 206.185 -60.1607 84.2391 -164.65 GPRESSAVG: 291360 104.187 113.264 -50.0218 27.4917 8.00975 206.903 -65.3279 75.1601 -163.882 TIMING: 291360 CPU: 883.821, 0.00288204/step Wall: 883.821, 0.00288204/step, 0.16703 hours remaining, 207.406250 MB of memory in use. ENERGY: 291360 755.2043 2084.7781 1985.4780 110.8390 -205684.3751 17404.6126 121.1823 0.0000 34535.4173 -148686.8635 301.6064 -183222.2807 -148578.4131 300.4963 -271.5185 -242.8427 557787.5488 -17.5530 -17.2287 PRESSURE: 291400 307.552 68.6676 -77.3527 -10.4017 91.0562 316.314 -31.9818 218.282 -101.052 GPRESSURE: 291400 346.048 59.3166 -104.947 -33.1028 121.795 286.797 -81.0625 248.357 -70.0066 PRESSAVG: 291400 237.395 92.689 -127.279 13.8034 44.4507 141.122 -76.3284 41.945 -271.959 GPRESSAVG: 291400 235.76 97.7157 -129.502 6.63369 46.7029 143.433 -84.2057 47.0231 -273.213 TIMING: 291400 CPU: 883.937, 0.00289975/step Wall: 883.937, 0.00289975/step, 0.168025 hours remaining, 207.406250 MB of memory in use. ENERGY: 291400 756.3520 2055.8355 1999.4127 108.4854 -206172.9714 17990.9977 113.6072 0.0000 34396.9875 -148751.2933 300.3974 -183148.2809 -148651.5532 300.4992 99.1856 132.6124 556217.5370 3.2956 3.0833 PRESSURE: 291440 243.103 88.8583 15.8482 -40.3712 -13.3368 -48.2237 24.2968 -36.7698 -149.384 GPRESSURE: 291440 233.508 53.2003 53.007 -120.226 57.7523 -105.42 13.9662 -76.019 -101.612 PRESSAVG: 291440 216.547 123.172 -4.55298 16.3691 -25.4864 199.323 5.69034 152.559 -75.1845 GPRESSAVG: 291440 217.374 124.9 -11.6017 14.3742 -31.0591 201.196 16.4035 149.611 -70.6708 TIMING: 291440 CPU: 884.054, 0.00291715/step Wall: 884.054, 0.00291715/step, 0.169 hours remaining, 207.406250 MB of memory in use. ENERGY: 291440 744.7129 2024.6362 1995.7332 117.0448 -205793.7739 17677.6415 104.7444 0.0000 34405.3556 -148723.9052 300.4705 -183129.2608 -148626.4224 300.1657 26.7942 63.2161 556133.3011 38.6253 38.5481 PRESSURE: 291480 -58.6343 41.2823 19.4555 -26.0895 284.744 197.389 44.951 241.057 121.45 GPRESSURE: 291480 -34.8531 -36.2264 67.6207 -45.7564 291.647 150.34 47.214 214.41 181.529 PRESSAVG: 291480 41.8291 138.81 7.69412 44.6617 42.1623 84.8079 23.1762 95.0818 -26.4304 GPRESSAVG: 291480 43.5207 143.867 10.5698 36.5207 43.102 83.8074 20.7236 94.9742 -27.7235 TIMING: 291480 CPU: 884.17, 0.00289019/step Wall: 884.17, 0.00289019/step, 0.167406 hours remaining, 207.406250 MB of memory in use. ENERGY: 291480 735.6523 2071.6654 1984.6220 112.7810 -205987.5039 17915.0254 107.2460 0.0000 34321.2480 -148739.2639 299.7360 -183060.5119 -148637.9794 299.4900 115.8532 146.1076 555181.4409 19.1870 19.6331 PRESSURE: 291520 150.316 117.187 -80.1345 98.7147 -3.43904 -22.2501 -3.32378 44.21 -53.3506 GPRESSURE: 291520 153.244 131.484 -78.2659 26.215 58.5176 27.7937 -30.6299 5.81308 -29.8045 PRESSAVG: 291520 60.1018 45.5513 -42.8643 -11.1115 -19.6983 15.9572 4.12315 79.4318 -65.6908 GPRESSAVG: 291520 60.1507 43.8079 -47.5083 -4.30127 -15.9931 17.1362 7.54997 78.4005 -69.6948 TIMING: 291520 CPU: 884.285, 0.002888/step Wall: 884.285, 0.002888/step, 0.167247 hours remaining, 207.406250 MB of memory in use. ENERGY: 291520 706.3458 2050.1699 2006.0457 113.2266 -206144.5251 17890.2989 115.5650 0.0000 34435.7199 -148827.1534 300.7357 -183262.8734 -148721.2519 299.7814 31.1754 60.6523 554839.7640 -8.4291 -8.5124 PRESSURE: 291560 44.0012 99.0412 56.7519 161.48 13.9794 -40.5413 130.275 21.5494 -333.058 GPRESSURE: 291560 42.5794 66.4829 -23.3557 167.771 -9.46069 -60.0226 105.388 54.8256 -223.684 PRESSAVG: 291560 62.9786 6.99078 -69.7632 34.4352 78.9039 -46.9551 16.5356 24.5738 -93.6407 GPRESSAVG: 291560 56.9121 7.13762 -67.4138 20.301 83.8764 -42.8667 10.1412 15.8568 -92.7561 TIMING: 291560 CPU: 884.401, 0.00288421/step Wall: 884.401, 0.00288421/step, 0.166996 hours remaining, 207.406250 MB of memory in use. ENERGY: 291560 725.0394 2040.7981 2000.9768 123.9471 -205906.9076 17648.8874 115.1339 0.0000 34435.7524 -148816.3725 300.7360 -183252.1249 -148725.9381 299.9350 -91.6923 -63.5218 555670.5310 16.0806 16.0108 PRESSURE: 291600 -189.79 45.9868 -23.4969 196.367 -192.13 32.711 -33.3263 73.7643 -206.608 GPRESSURE: 291600 -121.088 60.4867 -28.9669 149.802 -196.642 26.9068 -125.919 101.2 -169.032 PRESSAVG: 291600 140.646 58.632 -80.0955 166.438 -121.709 27.9051 -31.3047 83.2868 -86.0296 GPRESSAVG: 291600 144.93 62.6712 -79.8642 170.682 -127.157 15.3142 -26.3202 93.1753 -83.7872 TIMING: 291600 CPU: 884.517, 0.00292057/step Wall: 884.517, 0.00292057/step, 0.169069 hours remaining, 207.406250 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: 291600 778.8426 2037.9370 1969.3942 120.9127 -205719.5851 17597.5154 125.3425 0.0000 34267.8827 -148821.7579 299.2699 -183089.6406 -148720.0964 299.6253 -196.1762 -162.2541 555200.7349 -22.3643 -22.0047 PRESSURE: 291640 98.9352 -326.922 193.515 -222.392 -195.597 158.82 90.995 147.617 -376.903 GPRESSURE: 291640 83.2246 -232.936 209.103 -298.931 -128.731 251.389 42.6474 78.3471 -329.305 PRESSAVG: 291640 30.3297 -102.435 93.6332 41.4951 1.29203 193.871 24.7215 212.825 23.629 GPRESSAVG: 291640 31.2791 -109.856 96.5936 47.1694 0.955571 196.163 20.3781 214.146 24.1593 TIMING: 291640 CPU: 884.634, 0.00290744/step Wall: 884.634, 0.00290744/step, 0.168276 hours remaining, 207.406250 MB of memory in use. ENERGY: 291640 733.5876 2089.3131 1968.9111 115.0139 -206064.9419 17829.4718 116.0514 0.0000 34384.2575 -148828.3354 300.2863 -183212.5929 -148744.9730 299.8760 -157.8549 -124.9371 555848.9889 18.4169 18.7980 PRESSURE: 291680 128.193 -98.4173 202.487 -77.6995 -288.234 171.315 185.009 84.7534 -130.692 GPRESSURE: 291680 141.116 -52.3231 256.834 -93.6022 -269.505 139.157 189.502 51.4082 -58.9732 PRESSAVG: 291680 147.533 -130.234 36.8817 -57.0642 -25.4227 86.7576 -28.625 32.3026 -112.701 GPRESSAVG: 291680 145.993 -137.571 29.5701 -52.8098 -26.2246 89.9121 -21.4146 28.2379 -111.253 TIMING: 291680 CPU: 884.75, 0.00289651/step Wall: 884.75, 0.00289651/step, 0.167612 hours remaining, 207.406250 MB of memory in use. ENERGY: 291680 733.8336 2057.5287 1958.7238 115.1501 -205814.7878 17729.1835 123.2835 0.0000 34261.7162 -148835.3683 299.2161 -183097.0845 -148747.3478 300.2205 -96.9109 -62.4541 556275.0860 3.1363 2.8386 PRESSURE: 291720 -54.9138 -135.482 -85.743 -187.221 110.625 214.236 -69.3701 124.05 -215.574 GPRESSURE: 291720 -61.2306 -121.454 -97.168 -207.84 171.481 210.808 -149.238 86.3828 -178.713 PRESSAVG: 291720 36.3572 -42.8396 -11.2201 -65.2736 51.5369 115.156 -14.5284 21.5995 -161.103 GPRESSAVG: 291720 38.3484 -26.8711 -7.98536 -72.4299 52.7137 118.813 -17.8878 23.5242 -165.535 TIMING: 291720 CPU: 884.866, 0.0029067/step Wall: 884.866, 0.0029067/step, 0.168169 hours remaining, 207.406250 MB of memory in use. ENERGY: 291720 708.6101 2056.6996 1988.3803 117.0860 -205811.3470 17565.1912 120.4917 0.0000 34443.4876 -148811.4006 300.8035 -183254.8881 -148710.8789 299.1356 -53.2877 -22.8208 556695.2217 -24.4031 -24.8242 PRESSURE: 291760 -2.42423 100.881 -57.1236 -13.744 49.8336 -1.55938 -26.4306 -62.8359 189.581 GPRESSURE: 291760 -5.91053 -12.9486 -91.4933 91.2446 83.4295 -4.50522 -63.4405 -69.153 255.612 PRESSAVG: 291760 22.0043 0.991683 -152.746 -88.4454 71.6483 122.91 -120.432 35.7845 -0.821402 GPRESSAVG: 291760 16.5894 -11.8076 -149.802 -80.5004 73.0809 118.587 -126.729 31.7828 1.42639 TIMING: 291760 CPU: 884.982, 0.00290597/step Wall: 884.982, 0.00290597/step, 0.168094 hours remaining, 207.406250 MB of memory in use. ENERGY: 291760 734.8049 2070.5081 1981.6545 107.3409 -205979.4501 17894.8827 129.9774 0.0000 34204.6314 -148855.6501 298.7176 -183060.2815 -148757.7938 299.1125 78.9967 111.0438 556857.4014 30.9437 30.3655 PRESSURE: 291800 -42.3979 58.2043 52.6095 -72.2721 149.152 108.85 88.2393 94.3078 294.019 GPRESSURE: 291800 2.86956 20.8158 98.4645 -77.1157 122.951 47.1353 80.6477 153.866 375.362 PRESSAVG: 291800 -153.707 13.0333 -96.2534 -112.388 77.7954 73.7004 -72.0284 42.5644 139.004 GPRESSAVG: 291800 -155.065 19.8588 -96.2848 -112.44 79.6833 73.5394 -67.1411 46.0565 141.004 TIMING: 291800 CPU: 885.098, 0.0028998/step Wall: 885.098, 0.0028998/step, 0.167705 hours remaining, 207.406250 MB of memory in use. ENERGY: 291800 791.3540 1978.5723 1989.4214 124.0993 -206340.1535 18038.0199 126.4541 0.0000 34375.0857 -148917.1467 300.2062 -183292.2324 -148822.5943 300.0311 133.5910 167.0611 556105.6954 21.0309 21.8742 PRESSURE: 291840 -266.029 71.3732 -198.992 6.84718 -75.1951 262.896 -98.0725 264.658 -182.37 GPRESSURE: 291840 -185.909 136.359 -208.374 81.8312 -13.2381 154.447 -82.1682 240.972 -228.847 PRESSAVG: 291840 -69.5131 36.9936 -41.2171 -65.088 66.3677 147.581 44.2621 137.684 -40.06 GPRESSAVG: 291840 -66.3052 46.2979 -52.3473 -77.3651 59.9113 142.312 48.3133 145.914 -38.4614 TIMING: 291840 CPU: 885.214, 0.00290825/step Wall: 885.214, 0.00290824/step, 0.168161 hours remaining, 207.406250 MB of memory in use. ENERGY: 291840 748.9468 2026.2350 1990.6012 122.1381 -205648.5789 17569.4420 119.0852 0.0000 34196.6325 -148875.4983 298.6477 -183072.1308 -148787.4541 299.5231 -174.5313 -142.6647 557906.5767 -14.4018 -14.9517 PRESSURE: 291880 -162.921 -90.8066 -124.541 -79.8702 -245.404 -96.3408 -56.9224 -80.421 144.722 GPRESSURE: 291880 -108.774 -123.127 -136.472 -48.5182 -165.631 -77.185 -34.3103 -176.476 121.224 PRESSAVG: 291880 -28.1147 29.3996 -161.977 -6.04775 -150.873 -55.3941 -72.5104 -53.7802 96.2946 GPRESSAVG: 291880 -29.7232 14.8249 -140.985 14.1636 -150.971 -42.3398 -81.0384 -65.8641 97.8166 TIMING: 291880 CPU: 885.331, 0.00290896/step Wall: 885.331, 0.00290896/step, 0.16817 hours remaining, 207.406250 MB of memory in use. ENERGY: 291880 738.9320 2037.5819 1956.7806 132.3449 -205964.9858 17720.0151 119.0682 0.0000 34383.9012 -148876.3619 300.2832 -183260.2632 -148774.5256 300.1636 -87.8677 -51.0606 557058.0693 -27.5643 -27.6258 PRESSURE: 291920 71.4899 -145.671 12.9501 -75.2568 75.7459 -129.989 69.8964 -115.901 25.5777 GPRESSURE: 291920 137.396 -204.33 14.654 -36.2632 90.074 -126.138 88.6467 -130.153 61.0959 PRESSAVG: 291920 36.118 -55.684 20.6227 1.50112 64.4917 -54.9798 80.8467 -25.297 -37.5416 GPRESSAVG: 291920 32.5236 -52.572 2.04349 -4.63751 74.7493 -51.3258 88.5404 -20.1845 -44.3025 TIMING: 291920 CPU: 885.448, 0.00292317/step Wall: 885.448, 0.00292317/step, 0.168959 hours remaining, 207.406250 MB of memory in use. ENERGY: 291920 702.2340 2027.7431 1965.1944 106.4514 -205750.9908 17735.9275 109.9179 0.0000 34284.1447 -148819.3778 299.4120 -183103.5225 -148715.5105 300.4389 57.6045 96.1887 556374.1711 21.0227 20.9901 PRESSURE: 291960 -108.453 -60.276 -158.785 -5.81322 -29.7854 -157.026 -202.091 -157.011 102.237 GPRESSURE: 291960 -76.8369 -2.76324 -85.6904 34.0917 2.45178 -168.085 -167.164 -97.0864 131.011 PRESSAVG: 291960 2.27221 18.8049 -38.9683 79.0346 -96.9748 -50.7502 -26.9082 -53.7431 182.06 GPRESSAVG: 291960 2.26535 13.94 -30.2194 76.2543 -100.748 -64.3665 -34.158 -55.2378 185.42 TIMING: 291960 CPU: 885.563, 0.00289015/step Wall: 885.563, 0.00289015/step, 0.167019 hours remaining, 207.406250 MB of memory in use. ENERGY: 291960 725.1597 2033.1694 1976.9695 125.3778 -206042.5580 17835.9601 122.6456 0.0000 34356.7187 -148866.5573 300.0458 -183223.2760 -148769.2207 299.6663 -12.0005 18.8753 556136.9531 29.1193 28.9793 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 292000 WRITING COORDINATES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 292000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 292000 -198.355 3.31397 134.275 25.7181 33.8476 -146.544 57.6701 -268.784 59.2301 GPRESSURE: 292000 -165.885 -35.6072 89.6481 86.0527 59.3878 -135.399 116.449 -303.259 102.79 PRESSAVG: 292000 -32.9874 -44.8118 107.816 0.782282 -42.4225 -176.704 44.9125 -234.009 38.0978 GPRESSAVG: 292000 -32.7631 -43.263 108.351 2.63173 -37.4108 -180.509 44.5135 -227.851 32.0385 TIMING: 292000 CPU: 885.809, 0.00613397/step Wall: 885.809, 0.00613397/step, 0.354407 hours remaining, 207.406250 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: 292000 717.9041 2050.7126 1972.0205 118.2648 -205724.3718 17577.9669 115.7822 0.0000 34261.9297 -148909.7910 299.2180 -183171.7206 -148808.4716 299.5541 -35.0926 -1.2356 555840.8858 -12.4373 -12.7118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 292000 PRESSURE: 292040 -89.7148 70.4372 116.505 -1.48042 -38.7142 231.672 -15.7931 28.1609 -97.1538 GPRESSURE: 292040 -38.0007 83.5485 103.141 -117.665 -7.59743 294.463 30.3267 -6.53047 -74.2951 PRESSAVG: 292040 -107.895 63.4411 95.0994 38.5902 60.7237 47.0676 -9.23511 -111.719 33.126 GPRESSAVG: 292040 -101.761 59.3692 83.4983 38.6181 52.9354 46.8786 -2.31814 -111.654 38.0234 TIMING: 292040 CPU: 885.982, 0.00433117/step Wall: 885.982, 0.00433118/step, 0.250198 hours remaining, 207.406250 MB of memory in use. ENERGY: 292040 732.6298 2031.5579 1982.1377 119.8308 -205816.4347 17755.5591 118.2499 0.0000 34201.5811 -148874.8885 298.6909 -183076.4696 -148775.2744 299.7582 -75.1943 -39.9644 556848.1383 -4.6817 -3.6006 PRESSURE: 292080 -293.513 18.0034 -131.927 -82.7571 39.7284 -67.539 -190.285 -307.022 -265.424 GPRESSURE: 292080 -251.619 16.2357 -132.12 -134.194 52.8889 -8.11799 -177.636 -349.603 -220.043 PRESSAVG: 292080 -53.2466 15.2906 -41.3548 -78.8081 79.4475 65.835 -146.42 -169.159 36.1248 GPRESSAVG: 292080 -53.2337 11.7526 -23.2634 -74.8162 83.0317 71.1771 -158.882 -169.634 32.1218 TIMING: 292080 CPU: 886.098, 0.00290179/step Wall: 886.098, 0.00290179/step, 0.167595 hours remaining, 207.406250 MB of memory in use. ENERGY: 292080 775.0271 2089.0193 1932.9943 114.2927 -206124.6690 17722.5118 120.4425 0.0000 34529.5619 -148840.8194 301.5553 -183370.3812 -148736.6127 299.6971 -173.0694 -139.5912 556796.5557 20.7752 20.6399 PRESSURE: 292120 -6.07164 84.1357 -133.907 51.9159 -175.183 167.598 -151.133 51.2166 9.6466 GPRESSURE: 292120 30.8288 142.606 -149.136 6.75705 -123.621 231.508 -84.14 19.7392 25.1967 PRESSAVG: 292120 -60.0901 93.9609 -16.3975 20.688 -35.2552 88.8889 -44.9436 -107.048 67.3691 GPRESSAVG: 292120 -58.45 98.8573 -41.1831 7.82053 -40.8901 89.7996 -29.4872 -107.526 70.3348 TIMING: 292120 CPU: 886.214, 0.00289916/step Wall: 886.214, 0.00289916/step, 0.167411 hours remaining, 207.406250 MB of memory in use. ENERGY: 292120 738.4051 2043.1186 1961.7482 128.0558 -206467.9209 17971.6404 119.0268 0.0000 34679.9338 -148825.9922 302.8685 -183505.9260 -148726.4253 300.8063 -57.2028 -22.5319 557259.1901 -9.3254 -9.6684 PRESSURE: 292160 -328.413 177.179 47.9319 135.693 31.3748 -32.9179 27.3853 30.5615 -27.2013 GPRESSURE: 292160 -313.071 241.734 42.7061 123.163 47.9793 -10.9026 108.284 8.40898 35.7271 PRESSAVG: 292160 -80.8969 40.8712 18.7405 15.3606 54.0301 57.9723 -6.08684 20.2448 -11.6904 GPRESSAVG: 292160 -84.0419 44.3505 29.5366 22.0964 58.249 56.461 -9.30592 8.36982 -13.5337 TIMING: 292160 CPU: 886.329, 0.0028859/step Wall: 886.329, 0.0028859/step, 0.166613 hours remaining, 207.406250 MB of memory in use. ENERGY: 292160 752.1067 2060.9588 1951.1638 119.3475 -206002.3859 17781.3649 120.0676 0.0000 34349.5409 -148867.8358 299.9831 -183217.3767 -148767.1039 300.6970 -108.0797 -76.4549 557645.3270 -12.8524 -13.1089 PRESSURE: 292200 -166.02 44.9412 -18.7702 28.9992 -62.7678 -89.0196 -62.9874 156.009 -154.542 GPRESSURE: 292200 -172.457 79.6041 -40.6235 16.0333 69.3982 -206.514 -19.1402 173.895 -176.17 PRESSAVG: 292200 -43.2831 97.4059 46.4967 76.4852 76.326 -78.378 17.592 100.586 -32.3837 GPRESSAVG: 292200 -49.0573 93.1217 53.9113 78.6778 80.1627 -81.7183 10.3157 111.705 -30.4036 TIMING: 292200 CPU: 886.445, 0.00289687/step Wall: 886.445, 0.00289687/step, 0.167214 hours remaining, 207.406250 MB of memory in use. ENERGY: 292200 719.7109 2067.6033 1954.7736 103.3917 -206078.6766 17835.0308 116.0862 0.0000 34367.6087 -148914.4714 300.1409 -183282.0801 -148822.6494 299.8648 -127.7763 -93.0763 557561.4936 0.2198 0.2339 PRESSURE: 292240 20.861 23.0486 37.9809 -27.7481 -370.104 -108.937 -42.3062 99.5911 -270.049 GPRESSURE: 292240 5.91019 31.5242 42.8993 -14.5827 -287.88 -194.231 13.335 91.2103 -238.809 PRESSAVG: 292240 17.8039 94.8347 100.94 54.3752 -47.7832 -102.816 31.1083 135.038 23.2425 GPRESSAVG: 292240 21.5248 94.9818 106.829 54.056 -52.1932 -96.0654 27.4699 136.287 24.0563 TIMING: 292240 CPU: 886.561, 0.00288925/step Wall: 886.561, 0.00288925/step, 0.166742 hours remaining, 207.406250 MB of memory in use. ENERGY: 292240 706.0502 2048.6636 1983.2679 111.5415 -205519.9162 17510.3324 120.1726 0.0000 34081.0430 -148958.8452 297.6382 -183039.8881 -148865.8136 299.2543 -206.4307 -173.5927 558468.9019 -2.2456 -2.2040 PRESSURE: 292280 -318.703 184.655 42.4967 147.491 56.9234 50.1064 -51.1861 108.828 16.0728 GPRESSURE: 292280 -294.174 232.141 34.4844 98.6276 140.071 46.8754 -73.7865 57.9042 9.43869 PRESSAVG: 292280 -43.9163 43.5341 68.7444 -6.45293 -74.4842 -147.25 -25.4934 -13.3345 82.2376 GPRESSAVG: 292280 -42.9602 43.4764 51.0652 -8.43244 -79.7435 -145.329 -19.8415 -15.8141 85.6049 TIMING: 292280 CPU: 886.677, 0.00291366/step Wall: 886.677, 0.00291367/step, 0.168119 hours remaining, 207.406250 MB of memory in use. ENERGY: 292280 743.0381 2037.8208 1991.5598 120.8440 -205843.2219 17752.0558 110.0692 0.0000 34169.9371 -148917.8971 298.4146 -183087.8342 -148824.0429 299.2528 -81.9022 -48.2213 557552.6805 -12.0543 -12.3663 LDB: ============= START OF LOAD BALANCING ============== 890.087 LDB: ============== END OF LOAD BALANCING =============== 890.087 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 890.089 PRESSURE: 292320 -283.374 252.37 -0.937762 217.106 -27.2161 18.947 -9.52098 -157.012 164.689 GPRESSURE: 292320 -195.213 248.253 -39.268 130.756 28.2074 57.8425 -36.4979 -239.739 122.407 PRESSAVG: 292320 -196.036 133.255 125.073 97.7275 97.4629 -23.4087 70.2035 -95.2767 88.7864 GPRESSAVG: 292320 -195.46 128.535 126.777 96.0377 103.763 -25.1142 74.9892 -97.3053 82.5779 TIMING: 292320 CPU: 886.795, 0.00295342/step Wall: 886.795, 0.00295342/step, 0.17038 hours remaining, 205.796875 MB of memory in use. ENERGY: 292320 720.2997 2080.2635 1956.2558 102.1668 -206182.6891 17970.3910 114.4235 0.0000 34304.6388 -148934.2500 299.5909 -183238.8888 -148834.0613 299.2318 -48.6338 -14.8662 557136.3158 -3.2621 -3.0397 PRESSURE: 292360 -102.852 -92.4712 48.3318 -97.212 262.4 226.897 57.0021 -115.4 255.556 GPRESSURE: 292360 -48.7035 -62.576 -32.8843 -124.25 256.162 284.943 87.5964 -153.832 310.601 PRESSAVG: 292360 -164.93 9.68013 10.1526 -10.2199 90.1897 97.5889 4.17431 -161.144 114.615 GPRESSAVG: 292360 -158.287 3.67425 17.3803 -2.84648 82.3639 100.03 1.98592 -168.649 117.13 TIMING: 292360 CPU: 886.911, 0.00289664/step Wall: 886.911, 0.00289664/step, 0.167072 hours remaining, 206.000000 MB of memory in use. ENERGY: 292360 723.0693 2071.8938 1997.5432 104.4172 -205996.3977 17953.6658 120.6592 0.0000 34139.5234 -148885.6258 298.1489 -183025.1492 -148784.0428 299.0101 138.3681 172.6864 556946.6951 13.2914 13.7356 LDB: ============= START OF LOAD BALANCING ============== 890.379 LDB: Largest compute 4820 load 0.027944 is 23.7% of average load 0.117835 LDB: Average compute 0.001712 is 1.5% of average load 0.117835 LDB: TIME 890.381 LOAD: AVG 0.117835 MAX 0.160394 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206 MB LDB: TIME 890.381 LOAD: AVG 0.117835 MAX 0.160394 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: TIME 890.381 LOAD: AVG 0.117835 MAX 0.160394 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: ============== END OF LOAD BALANCING =============== 890.383 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 890.387 PRESSURE: 292400 -80.5945 -28.2927 -130.358 4.84247 0.315034 323.873 -6.3332 -40.6283 1.07963 GPRESSURE: 292400 -109.047 -62.7096 -247.813 83.8567 71.1656 313.065 12.2354 38.2515 53.2772 PRESSAVG: 292400 -94.2602 -38.1584 -101.852 -20.3927 65.3534 214.983 -31.6541 -143.142 53.7296 GPRESSAVG: 292400 -97.9812 -24.106 -100.807 -25.2187 63.1418 212.513 -35.1119 -135.107 60.03 TIMING: 292400 CPU: 887.036, 0.00312208/step Wall: 887.036, 0.00312208/step, 0.18004 hours remaining, 205.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 292400 701.5379 1991.6584 1979.6351 107.8733 -205836.8400 17812.8856 114.7334 0.0000 34300.2543 -148828.2621 299.5527 -183128.5163 -148725.1018 298.9734 -26.3999 5.1320 557504.5329 8.2743 8.3968 PRESSURE: 292440 -102.03 106.624 -165.168 136.449 203.491 313.967 -34.1919 -37.0794 161.063 GPRESSURE: 292440 -108.042 108.402 -123.623 74.3769 257.123 242.949 -112.28 46.5542 194.778 PRESSAVG: 292440 -137.95 9.46862 -175.341 36.5881 10.705 252.715 -42.7625 -104.789 151.068 GPRESSAVG: 292440 -140.386 6.65726 -171.275 32.3075 19.1383 243.971 -44.1213 -103.048 145.825 TIMING: 292440 CPU: 887.151, 0.00287792/step Wall: 887.151, 0.00287792/step, 0.165928 hours remaining, 205.160156 MB of memory in use. ENERGY: 292440 713.1292 2046.8623 1968.1152 110.9419 -205950.1623 17722.6774 119.7245 0.0000 34507.9757 -148760.7361 301.3667 -183268.7117 -148665.0990 299.1549 87.5083 114.6197 556849.5595 7.9408 8.1925 PRESSURE: 292480 187.051 55.8129 111.815 56.5936 171.384 46.4858 125.508 -143.233 165.255 GPRESSURE: 292480 192.883 22.0409 -15.5211 112.088 182.21 12.7942 89.429 -25.364 232.687 PRESSAVG: 292480 34.8186 -22.5452 -143.622 -5.10349 35.3548 287.734 -69.0539 8.86463 -132.369 GPRESSAVG: 292480 36.2369 -5.21342 -155.97 -11.153 30.4672 289.034 -63.654 12.1093 -127.586 TIMING: 292480 CPU: 887.268, 0.00292375/step Wall: 887.268, 0.00292376/step, 0.168538 hours remaining, 205.160156 MB of memory in use. ENERGY: 292480 720.5223 2067.1117 1980.1168 103.5792 -206135.9728 17972.2478 103.9657 0.0000 34446.5357 -148741.8936 300.8302 -183188.4293 -148648.6708 300.5475 174.5633 202.5935 555741.4801 -20.7319 -20.2941 PRESSURE: 292520 -4.40237 -42.9375 -110.461 -34.0408 109.704 140.253 -111.677 72.2906 -233.433 GPRESSURE: 292520 51.6239 18.932 -100.008 -91.1141 127.068 158.739 -86.902 77.7232 -204.408 PRESSAVG: 292520 8.40576 -15.4761 50.8885 -16.5043 79.1237 133.834 36.2677 3.74851 -8.80148 GPRESSAVG: 292520 12.5439 -20.3811 53.0389 -15.4933 80.2918 155.702 39.3486 -7.94992 -13.8023 TIMING: 292520 CPU: 887.385, 0.0029264/step Wall: 887.385, 0.0029264/step, 0.168658 hours remaining, 205.160156 MB of memory in use. ENERGY: 292520 712.6730 2037.6406 1958.8991 122.8146 -205740.2823 17639.3847 107.6914 0.0000 34396.1536 -148765.0253 300.3902 -183161.1789 -148665.0577 300.6696 -42.7103 -8.5720 555965.9709 26.2427 26.3445 PRESSURE: 292560 87.8566 20.6332 111.635 45.1229 154.521 -80.1629 130.722 33.6493 -148.197 GPRESSURE: 292560 144.564 93.577 101.22 33.0229 138.452 -148.176 146.416 82.2764 -94.5857 PRESSAVG: 292560 37.2387 57.6393 12.1053 75.8503 121.219 -35.8055 14.0221 -0.600636 -270.448 GPRESSAVG: 292560 38.6617 51.535 9.14783 88.4716 120.155 -48.21 7.72907 4.72697 -271.376 TIMING: 292560 CPU: 887.504, 0.00295436/step Wall: 887.504, 0.00295436/step, 0.170237 hours remaining, 205.160156 MB of memory in use. ENERGY: 292560 750.9318 1987.8270 2001.6720 119.6725 -205999.9005 17886.6314 103.5503 0.0000 34455.5290 -148694.0865 300.9087 -183149.6155 -148599.1187 300.7582 31.3937 62.8101 555862.0867 -37.3303 -37.5197 PRESSURE: 292600 268.862 49.9782 73.9804 55.3629 45.5736 -187.802 30.1705 -17.535 37.29 GPRESSURE: 292600 349.653 52.0992 -2.56523 91.4305 1.24486 -246.892 130.002 -58.087 93.2307 PRESSAVG: 292600 78.2615 29.4787 136.323 49.7996 71.3197 -107.225 128.592 52.0627 -57.1951 GPRESSAVG: 292600 72.8291 24.8316 137.298 48.4911 69.9783 -105.307 131.271 52.3942 -51.7598 TIMING: 292600 CPU: 887.621, 0.00292704/step Wall: 887.621, 0.00292704/step, 0.16863 hours remaining, 205.160156 MB of memory in use. ENERGY: 292600 732.5577 2048.5369 1991.0508 118.1422 -206044.3026 17871.2528 122.0184 0.0000 34512.6243 -148648.1197 301.4073 -183160.7439 -148554.0728 300.9400 117.2420 148.0429 555584.4824 30.7954 30.3492 PRESSURE: 292640 -290.878 72.1159 97.7051 26.8731 -40.6191 -99.5978 13.3524 92.881 -51.3581 GPRESSURE: 292640 -194.613 129.379 62.4772 61.7455 -62.7789 -147.215 23.872 117.809 -32.4838 PRESSAVG: 292640 118.933 134.946 98.0961 110.255 -126.933 -186.757 32.692 -10.9306 -38.6996 GPRESSAVG: 292640 114.775 134.458 91.6068 106.298 -118.912 -196.808 27.2112 -2.94658 -42.2409 TIMING: 292640 CPU: 887.736, 0.00289004/step Wall: 887.736, 0.00289004/step, 0.166466 hours remaining, 205.160156 MB of memory in use. ENERGY: 292640 717.8481 2038.4837 1986.7535 116.3094 -205624.8653 17538.0468 119.8512 0.0000 34505.5476 -148602.0250 301.3455 -183107.5726 -148500.4739 300.5949 -127.6183 -96.6253 556424.6355 -15.5667 -15.4593 PRESSURE: 292680 -123.333 60.408 -20.2675 56.3576 -39.5678 -133.152 -93.8307 -11.5456 -144.871 GPRESSURE: 292680 -95.7872 80.3432 116.094 -18.7585 -2.3506 -104.938 -84.1753 -92.1232 -122.28 PRESSAVG: 292680 -105.275 39.7842 51.5313 3.5526 128.175 -191.795 -26.8814 -22.2692 79.9177 GPRESSAVG: 292680 -101.968 48.4203 55.6685 2.19846 122.578 -185.01 -15.825 -25.317 81.6936 TIMING: 292680 CPU: 887.852, 0.0028848/step Wall: 887.852, 0.0028848/step, 0.166132 hours remaining, 205.160156 MB of memory in use. ENERGY: 292680 694.5519 2080.8658 1974.3073 114.7451 -205472.9548 17559.7847 116.7978 0.0000 34351.1244 -148580.7778 299.9969 -182931.9022 -148489.8913 300.5594 -102.5907 -73.4728 557591.0446 34.2726 34.1011 PRESSURE: 292720 -93.4477 -104.418 17.194 -106.164 -230.428 137.997 -1.4822 180.808 -254.155 GPRESSURE: 292720 -59.557 16.4897 1.91591 -171.226 -232.169 94.5714 -92.1293 254.138 -189.624 PRESSAVG: 292720 -121.173 -15.1614 53.0208 -10.958 82.9149 -54.7291 3.01925 12.472 -51.7909 GPRESSAVG: 292720 -126.181 -19.7581 62.7484 -7.65782 89.4822 -63.0902 0.00625942 15.2976 -53.101 TIMING: 292720 CPU: 887.967, 0.00287342/step Wall: 887.967, 0.00287342/step, 0.165445 hours remaining, 205.160156 MB of memory in use. ENERGY: 292720 753.0431 2062.5737 1956.5977 117.2137 -205695.1206 17596.5461 115.1598 0.0000 34435.8324 -148658.1542 300.7367 -183093.9865 -148567.5783 300.7222 -192.6769 -160.4501 558306.8335 -30.0164 -29.9334 PRESSURE: 292760 55.3131 104.274 121.665 61.693 264.252 25.7766 148.365 -4.58611 -74.5489 GPRESSURE: 292760 42.6471 116.509 132.795 55.8431 318.023 -15.2918 292.738 -3.63757 -23.6939 PRESSAVG: 292760 -44.9658 -132.158 111.941 -140.622 139.335 -44.0866 125.011 -23.3742 -94.7321 GPRESSAVG: 292760 -41.8947 -140.092 102.498 -134.333 135.298 -39.7277 124.11 -27.7931 -93.6151 TIMING: 292760 CPU: 888.083, 0.00291731/step Wall: 888.083, 0.00291731/step, 0.16794 hours remaining, 205.160156 MB of memory in use. ENERGY: 292760 704.3079 2078.4341 1974.2640 109.0507 -205978.5855 18056.0451 120.8364 0.0000 34228.3549 -148707.2926 298.9247 -182935.6474 -148615.9725 300.4891 81.6720 112.3253 558308.3950 -0.1211 -0.0706 PRESSURE: 292800 -159.667 -12.7769 -38.7298 -69.8591 40.92 149.684 -3.05414 49.5878 -163.368 GPRESSURE: 292800 -162.485 -6.73561 -67.873 0.541567 76.7594 161.593 17.9335 59.4339 -102.939 PRESSAVG: 292800 28.2754 100.388 76.8326 36.8336 76.6825 58.3978 99.6512 -20.0107 -59.4412 GPRESSAVG: 292800 25.6184 109.471 85.5347 32.4343 77.0594 62.4478 101.189 -30.807 -57.4835 TIMING: 292800 CPU: 888.199, 0.00289925/step Wall: 888.199, 0.00289925/step, 0.166868 hours remaining, 205.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 292800 695.2974 2046.2250 1974.7695 107.3081 -205700.3511 17685.9539 114.5346 0.0000 34416.6585 -148659.6041 300.5692 -183076.2625 -148558.8330 300.0735 -94.0385 -62.8881 558945.4287 15.1722 15.0648 PRESSURE: 292840 -364.759 148.076 -254.731 166.982 -507.64 -148.929 -185.078 -244.463 -178.509 GPRESSURE: 292840 -325.563 91.9259 -174.711 183.267 -482.897 -98.4028 -174.568 -328.316 -139.443 PRESSAVG: 292840 -111.988 1.41069 -31.9096 -13.5286 -23.7536 -34.0836 26.6471 -132.983 56.2014 GPRESSAVG: 292840 -105.869 11.665 -30.7613 -23.3548 -27.7915 -42.9882 20.1143 -122.46 54.1144 TIMING: 292840 CPU: 888.316, 0.00291448/step Wall: 888.316, 0.00291448/step, 0.167712 hours remaining, 205.160156 MB of memory in use. ENERGY: 292840 758.8067 2040.5831 1984.5677 129.2541 -205300.5258 17294.6304 111.3525 0.0000 34327.7763 -148653.5550 299.7930 -182981.3313 -148565.5163 300.4104 -350.3031 -315.9678 559789.4806 -26.5135 -26.5154 PRESSURE: 292880 -234.77 -49.8932 67.1244 -30.9162 17.5073 1.99658 112.477 -58.1726 129.912 GPRESSURE: 292880 -182.363 -85.4296 161.421 50.2151 4.1381 69.986 12.417 -153.043 179.525 PRESSAVG: 292880 -60.6022 84.9266 -32.6531 98.8146 -16.999 -86.9849 40.7728 -168.477 -45.2598 GPRESSAVG: 292880 -63.0692 62.2749 -24.5305 100.455 -17.4369 -80.2463 31.8598 -173.875 -42.9322 TIMING: 292880 CPU: 888.432, 0.00290211/step Wall: 888.432, 0.00290211/step, 0.166968 hours remaining, 205.160156 MB of memory in use. ENERGY: 292880 695.4485 2056.5948 1986.2661 110.4136 -205247.4043 17437.9463 110.9304 0.0000 34243.6287 -148606.1760 299.0581 -182849.8047 -148514.5520 299.8871 -29.1168 0.4335 558618.4707 -40.9537 -41.1461 PRESSURE: 292920 -217.356 206.676 -18.0592 289.259 -200.918 29.1764 53.2457 -68.54 -339.11 GPRESSURE: 292920 -181.432 111.228 -42.6272 292.579 -182.841 7.52007 78.6229 -58.8698 -300.105 PRESSAVG: 292920 -5.94814 12.0736 -77.7829 69.8122 -44.9597 3.09607 -14.9655 -64.7047 43.4458 GPRESSAVG: 292920 -2.91097 20.3682 -93.9501 74.0614 -45.1953 8.28386 -7.66415 -63.7349 41.2012 TIMING: 292920 CPU: 888.548, 0.0028933/step Wall: 888.548, 0.00289329/step, 0.166429 hours remaining, 205.160156 MB of memory in use. ENERGY: 292920 710.8482 2058.3140 1972.7502 107.3228 -205476.8459 17456.2733 119.2362 0.0000 34396.7894 -148655.3117 300.3957 -183052.1012 -148548.5451 299.8858 -252.4614 -221.4594 559211.1421 -2.4873 -2.3017 PRESSURE: 292960 -67.8704 -37.3315 -95.8065 76.2396 -42.276 24.2713 -3.22738 -99.4311 -245.605 GPRESSURE: 292960 -62.9158 -63.3279 -112.065 154.837 -41.5712 -20.5486 85.265 -48.6053 -163.435 PRESSAVG: 292960 31.8891 -47.5775 -120.262 52.0351 10.9139 31.9629 -30.8835 -93.0047 -77.8871 GPRESSAVG: 292960 31.6857 -56.226 -114.696 49.2037 11.1122 13.344 -21.1601 -89.6 -77.564 TIMING: 292960 CPU: 888.664, 0.00291016/step Wall: 888.664, 0.00291017/step, 0.167367 hours remaining, 205.199219 MB of memory in use. ENERGY: 292960 702.2452 2033.8149 1985.6129 113.1562 -205867.1117 17768.3985 120.7536 0.0000 34469.6749 -148673.4556 301.0322 -183143.1305 -148574.6671 300.7451 -118.5837 -89.3073 558281.8609 -11.6947 -11.5887 PRESSURE: 293000 -39.4288 -120.84 -161.716 -13.467 90.35 6.35916 -71.1019 -90.7417 -184.15 GPRESSURE: 293000 37.179 -73.3411 -191.977 -25.9465 109.283 -74.0491 -48.8639 -57.9402 -184.533 PRESSAVG: 293000 59.1836 -47.7474 -54.0541 68.4412 101.717 -76.262 32.5221 -176.567 -133.969 GPRESSAVG: 293000 57.8598 -39.9539 -53.4942 75.3523 102.198 -63.2033 22.2023 -172.995 -132.194 TIMING: 293000 CPU: 888.781, 0.00292503/step Wall: 888.781, 0.00292503/step, 0.16819 hours remaining, 205.199219 MB of memory in use. ENERGY: 293000 742.6048 2044.5140 1986.6603 102.8163 -205917.6661 17835.8934 114.1557 0.0000 34472.1892 -148618.8323 301.0542 -183091.0215 -148525.5136 300.8282 -44.4097 -12.6903 557486.4937 8.9774 9.2878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 293000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 293000 WRITING COORDINATES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 293000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 293040 -174.687 25.2947 -15.3924 7.40727 -303.371 114.638 -6.51954 41.3483 -50.9244 GPRESSURE: 293040 -179.523 69.1471 65.1754 -4.03232 -235.884 136.54 -39.022 61.7427 -18.1048 PRESSAVG: 293040 -44.371 -15.1323 -35.6259 33.0121 91.2432 2.55783 2.7073 -73.98 -122.846 GPRESSAVG: 293040 -48.2552 -9.66077 -33.3618 31.6998 94.1894 2.51529 2.89227 -77.2652 -123.574 TIMING: 293040 CPU: 888.964, 0.00458045/step Wall: 888.964, 0.00458045/step, 0.263325 hours remaining, 205.199219 MB of memory in use. ENERGY: 293040 735.7497 2062.5701 1970.1709 107.1861 -205741.6696 17607.0494 122.1394 0.0000 34518.3801 -148618.4240 301.4576 -183136.8041 -148514.1701 300.9383 -176.3273 -144.5042 557300.7322 -25.3246 -25.8798 PRESSURE: 293080 -347.009 124.9 -123.027 65.5361 10.6215 117.654 -80.4473 56.994 -220.299 GPRESSURE: 293080 -329.423 131.821 -109.645 -6.31282 43.0258 72.1031 -25.2844 86.9544 -174.746 PRESSAVG: 293080 -76.6899 54.1658 -88.8691 12.7074 134.57 142.836 -61.8095 82.1694 7.35312 GPRESSAVG: 293080 -85.0733 47.8088 -81.5287 8.31301 137.369 144.746 -65.4148 81.2574 11.621 TIMING: 293080 CPU: 889.08, 0.00288598/step Wall: 889.08, 0.00288598/step, 0.16588 hours remaining, 205.199219 MB of memory in use. ENERGY: 293080 719.1450 2036.9789 1990.5199 123.6041 -205774.6562 17521.2478 114.9681 0.0000 34546.1392 -148722.0532 301.7000 -183268.1924 -148617.9567 301.3216 -185.5620 -153.7142 556882.2288 21.7446 21.3057 PRESSURE: 293120 -314.94 186.855 -36.2927 69.5808 53.6354 -115.855 -17.7396 -140.7 -490.349 GPRESSURE: 293120 -266.306 147.508 1.53366 82.4171 65.2472 -11.4685 -65.112 -148.285 -448.467 PRESSAVG: 293120 1.98576 70.6627 -7.50144 -16.8506 74.5179 -40.2359 18.732 -96.6314 -178.449 GPRESSAVG: 293120 7.33908 71.7391 -4.23735 -21.2812 66.8807 -40.7458 17.336 -90.9675 -176.768 TIMING: 293120 CPU: 889.195, 0.00288846/step Wall: 889.195, 0.00288846/step, 0.16599 hours remaining, 205.199219 MB of memory in use. ENERGY: 293120 715.9024 2050.5077 1975.8857 120.7209 -205496.3212 17411.8093 124.8880 0.0000 34373.8353 -148722.7719 300.1953 -183096.6072 -148626.7502 300.3881 -250.5515 -216.5086 557513.0252 -33.9818 -34.1828 PRESSURE: 293160 5.159 6.88099 -144.601 -101.055 -222.664 -48.413 -105.221 -42.1902 52.8469 GPRESSURE: 293160 65.4728 73.9137 -73.8093 -160.158 -171.045 -51.921 -164.006 2.13257 36.6511 PRESSAVG: 293160 -59.7576 86.7826 28.2547 -33.1283 -40.579 -140.027 66.0264 -131.861 40.925 GPRESSAVG: 293160 -54.9875 99.4152 21.565 -32.1277 -37.6841 -141.048 74.6308 -129.869 32.101 TIMING: 293160 CPU: 889.311, 0.00288424/step Wall: 889.311, 0.00288424/step, 0.165716 hours remaining, 205.199219 MB of memory in use. ENERGY: 293160 756.4182 2042.8847 1993.1275 116.9536 -205865.0739 17631.3803 124.6040 0.0000 34475.9806 -148723.7250 301.0873 -183199.7056 -148617.4060 300.8006 -54.8859 -22.9736 556815.6299 -19.8039 -20.1902 PRESSURE: 293200 -249.373 -82.8612 -86.7425 -80.4414 92.9542 -167.598 -48.3786 -79.9545 165.955 GPRESSURE: 293200 -209.85 -155.611 -65.4517 -87.0829 140.422 -127.971 -146.561 -12.884 163.53 PRESSAVG: 293200 3.47222 23.5326 -153.096 -24.4566 -70.2763 -46.9932 -110.036 0.590884 39.486 GPRESSAVG: 293200 6.4067 4.2369 -161.805 -12.5053 -66.8428 -42.7236 -109.529 -5.14307 34.0944 TIMING: 293200 CPU: 889.428, 0.00292534/step Wall: 889.428, 0.00292534/step, 0.168045 hours remaining, 205.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 293200 711.7730 2073.9853 1983.2041 112.3726 -205806.1750 17744.6278 116.4275 0.0000 34329.8035 -148733.9811 299.8107 -183063.7847 -148637.8082 300.3393 3.1785 31.3674 557093.4124 -9.1060 -8.7806 PRESSURE: 293240 -190.966 67.2133 -91.8525 101.365 -71.5927 -163.401 -24.9043 -62.2424 100.964 GPRESSURE: 293240 -137.136 22.0303 -68.9744 48.6954 -58.1375 -149.227 13.9781 28.5005 124.468 PRESSAVG: 293240 -164.804 -60.5822 -213.062 -42.3385 77.669 -147.669 -154.915 -48.195 76.1865 GPRESSAVG: 293240 -170.616 -55.3235 -217.127 -50.0063 79.4992 -154.471 -151.361 -43.5123 79.5751 TIMING: 293240 CPU: 889.544, 0.00290442/step Wall: 889.544, 0.00290442/step, 0.16681 hours remaining, 205.199219 MB of memory in use. ENERGY: 293240 701.8629 2045.2724 2019.8035 111.0169 -205717.3827 17606.3252 116.3686 0.0000 34342.7936 -148773.9396 299.9242 -183116.7333 -148675.8880 299.9696 -53.8649 -23.6016 557506.4454 -3.6493 -3.8471 PRESSURE: 293280 -27.7648 -90.7545 -141.233 -21.4116 -56.0882 72.8162 -92.4263 119.989 -286.192 GPRESSURE: 293280 17.1213 -57.0965 -139.444 -9.45776 -55.4131 31.6217 -152.389 89.9912 -228.972 PRESSAVG: 293280 -65.9317 -61.1934 -189.963 -8.24793 84.698 -2.93554 -118.468 89.43 36.2137 GPRESSAVG: 293280 -68.7044 -52.1213 -176.245 -7.86186 89.1132 -6.34956 -123.698 88.2898 35.7636 TIMING: 293280 CPU: 889.66, 0.00290531/step Wall: 889.66, 0.00290531/step, 0.16683 hours remaining, 205.199219 MB of memory in use. ENERGY: 293280 766.3743 2103.8058 1983.0246 114.2552 -205946.2999 17673.1630 108.5982 0.0000 34520.4485 -148676.6303 301.4757 -183197.0788 -148580.0469 300.5731 -123.3484 -89.0881 557271.0053 18.3267 18.7241 PRESSURE: 293320 -32.9911 74.2921 135.873 136.011 100.66 -32.0864 80.663 -84.6259 -8.09853 GPRESSURE: 293320 8.84637 59.5758 242.514 155.069 107.051 -20.042 4.53066 -122.358 39.9637 PRESSAVG: 293320 52.664 -41.2477 -114.024 22.5492 27.7349 -28.4113 -123.107 -49.1927 -95.3926 GPRESSAVG: 293320 53.8169 -46.5896 -120.539 21.6484 24.8398 -33.6605 -126.062 -49.5633 -94.3537 TIMING: 293320 CPU: 889.778, 0.00294411/step Wall: 889.778, 0.00294411/step, 0.169024 hours remaining, 205.199219 MB of memory in use. ENERGY: 293320 743.2255 2072.2828 2001.3994 109.7212 -205912.7351 17746.6012 108.9562 0.0000 34406.6069 -148723.9418 300.4815 -183130.5487 -148624.8184 300.1452 19.8567 51.9538 557380.6081 -4.9979 -5.2323 PRESSURE: 293360 94.9633 34.9354 -23.8278 92.0383 -86.5118 270.284 -98.3904 175.736 -197.023 GPRESSURE: 293360 91.2883 91.625 -53.4554 70.1175 -52.4232 284.519 -100.896 63.9967 -122.163 PRESSAVG: 293360 -25.0964 -16.2282 66.2239 51.757 81.8629 -4.38965 -7.19305 -70.6684 -4.09651 GPRESSAVG: 293360 -22.1469 -21.9601 64.4042 56.6498 79.5049 8.98593 -3.56885 -78.465 -4.80635 TIMING: 293360 CPU: 889.896, 0.00294557/step Wall: 889.896, 0.00294557/step, 0.169076 hours remaining, 205.199219 MB of memory in use. ENERGY: 293360 697.6062 2057.3798 1980.5320 108.0786 -205584.2604 17599.7747 95.8595 0.0000 34358.9709 -148686.0587 300.0654 -183045.0296 -148588.7581 300.1701 -62.8572 -27.7659 557960.0865 17.5567 17.5172 PRESSURE: 293400 -17.9483 69.3995 162.701 76.3939 64.9198 -43.2427 98.3617 -119.087 -237.826 GPRESSURE: 293400 2.77205 2.53427 159.591 110.297 90.5362 16.0163 180.538 -154.729 -192.123 PRESSAVG: 293400 60.7392 21.5469 106.73 61.1901 80.8199 -71.8769 27.3342 -168.03 -104.194 GPRESSAVG: 293400 58.7849 22.7757 100.498 57.0746 78.402 -70.1591 35.8172 -171.141 -99.7749 TIMING: 293400 CPU: 890.012, 0.00290899/step Wall: 890.012, 0.002909/step, 0.166944 hours remaining, 205.199219 MB of memory in use. ENERGY: 293400 723.6165 2050.7959 1979.0823 112.0172 -205496.5058 17671.1928 102.0373 0.0000 34206.1818 -148651.5820 298.7311 -182857.7638 -148557.9066 299.9326 -63.6180 -32.9382 557756.0802 12.4550 12.4707 PRESSURE: 293440 47.3209 207.6 33.7545 153.508 -9.68476 34.4264 56.4246 12.1793 44.7942 GPRESSURE: 293440 85.8115 105.347 -66.1617 132.774 24.925 20.7171 90.7644 23.1962 67.0115 PRESSAVG: 293440 -58.0601 89.7231 90.513 54.183 85.3538 50.6501 76.5502 -2.89331 -86.6605 GPRESSAVG: 293440 -57.1201 101.92 93.3815 44.0784 89.2793 51.626 70.5288 -2.37819 -92.956 TIMING: 293440 CPU: 890.128, 0.00290768/step Wall: 890.128, 0.00290768/step, 0.166836 hours remaining, 205.199219 MB of memory in use. ENERGY: 293440 723.6659 2037.3559 1970.0362 116.0425 -205486.2148 17616.7744 102.8129 0.0000 34240.1414 -148679.3855 299.0277 -182919.5269 -148580.8091 299.7511 27.4768 59.2493 556996.4054 -19.7889 -20.2656 PRESSURE: 293480 171.329 -18.5458 170.512 -78.3048 19.3284 -64.629 128.437 72.2632 -230.175 GPRESSURE: 293480 242.317 -13.5723 145.547 -146.037 -1.77251 -110.879 110.136 138.118 -194.336 PRESSAVG: 293480 99.5234 129.674 48.9682 70.7587 13.2879 -103.658 51.896 -35.3816 -117.985 GPRESSAVG: 293480 104.005 124.782 54.1797 79.8496 7.7223 -108.89 46.8463 -25.8298 -116.59 TIMING: 293480 CPU: 890.244, 0.00288665/step Wall: 890.244, 0.00288665/step, 0.165597 hours remaining, 205.199219 MB of memory in use. ENERGY: 293480 740.8896 2002.2208 1994.2710 103.1633 -205846.7296 17778.1766 114.8471 0.0000 34418.2946 -148694.8665 300.5835 -183113.1611 -148602.2937 299.9969 -13.1726 15.4029 556767.2367 -1.7247 -1.6210 PRESSURE: 293520 -178.512 378.738 111.933 346.395 -160.4 -217.697 -10.0331 -100.454 25.6589 GPRESSURE: 293520 -145.776 309.439 118.666 386.737 -148.206 -208.966 -126.767 -132.712 82.5705 PRESSAVG: 293520 27.3372 104.6 172.229 57.5988 -14.2102 -139.729 77.8736 -2.71002 -93.4531 GPRESSAVG: 293520 26.1582 99.4215 175.491 57.3237 -16.3089 -136.314 79.6599 0.485773 -89.5609 TIMING: 293520 CPU: 890.36, 0.00291906/step Wall: 890.36, 0.00291906/step, 0.167424 hours remaining, 205.199219 MB of memory in use. ENERGY: 293520 740.2518 2057.1081 1985.2723 114.8862 -205687.6161 17623.5359 127.7308 0.0000 34357.7309 -148681.1002 300.0546 -183038.8311 -148582.3160 300.3824 -104.4177 -70.4705 556394.1478 -26.7753 -26.5705 PRESSURE: 293560 -252.955 -76.0886 64.2619 -116.685 -189.417 -123.44 -29.3228 -23.9108 -304.508 GPRESSURE: 293560 -230.556 -75.1797 123.236 -107.237 -101.08 -109.886 -40.3048 -41.3897 -329.765 PRESSAVG: 293560 -6.66117 48.2188 68.2315 16.3168 41.6402 -121.642 -47.7321 -17.0552 133.6 GPRESSAVG: 293560 -12.9222 55.0396 69.0605 7.49405 47.9929 -123.672 -53.4833 -24.1245 133.582 TIMING: 293560 CPU: 890.478, 0.00293464/step Wall: 890.478, 0.00293464/step, 0.168286 hours remaining, 205.199219 MB of memory in use. ENERGY: 293560 742.4588 2087.7390 1990.5649 116.7716 -205438.7026 17347.6808 120.0001 0.0000 34386.1968 -148647.2906 300.3032 -183033.4874 -148550.7131 300.1113 -248.9602 -220.4671 557183.3291 56.1929 56.2174 PRESSURE: 293600 -92.337 97.0492 180.064 76.314 -315.023 22.1208 120.653 42.3902 -53.0961 GPRESSURE: 293600 -100.821 87.0861 145.538 101.053 -286.339 18.6611 69.8722 4.04543 20.5499 PRESSAVG: 293600 47.3107 79.5475 30.1175 35.8619 -89.7736 -74.7013 -47.9804 -18.342 17.213 GPRESSAVG: 293600 46.8302 71.6866 29.0448 42.1533 -90.9797 -73.1831 -45.3764 -18.508 18.7294 TIMING: 293600 CPU: 890.596, 0.00295359/step Wall: 890.596, 0.00295359/step, 0.169339 hours remaining, 205.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 293600 732.9679 2032.2223 1984.8301 116.4491 -205501.4258 17453.7189 117.7537 0.0000 34436.1913 -148627.2926 300.7398 -183063.4839 -148530.0243 300.5817 -153.4853 -122.2036 557975.4335 -8.4166 -8.4733 PRESSURE: 293640 53.5546 -98.3675 -47.7459 -111.531 28.8731 -103.752 38.9159 -133.332 434.393 GPRESSURE: 293640 117.406 -49.3049 2.38837 -83.9001 28.5644 -71.9519 23.9299 -144.116 473.063 PRESSAVG: 293640 -21.5532 52.4001 15.17 51.9978 -136.003 -68.8357 24.6975 -70.1357 149.475 GPRESSAVG: 293640 -20.8034 54.635 21.6797 56.6031 -132.378 -69.9752 28.9351 -75.8917 144.341 TIMING: 293640 CPU: 890.713, 0.00292269/step Wall: 890.713, 0.00292269/step, 0.167535 hours remaining, 205.199219 MB of memory in use. ENERGY: 293640 706.0281 2090.0826 1995.6685 99.4809 -206024.9684 17985.1967 118.3376 0.0000 34359.3720 -148670.8021 300.0689 -183030.1741 -148568.6270 301.6251 172.2735 206.3447 556215.9209 -2.6938 -2.9468 PRESSURE: 293680 -256.749 56.4962 -213.135 6.13095 -16.7889 -84.52 -25.8311 -142.005 171.894 GPRESSURE: 293680 -226.943 121.087 -94.7725 -11.9335 9.75176 -111.549 -118.764 -68.0481 223.282 PRESSAVG: 293680 -101.165 -54.4221 -198.151 -89.4172 -19.9037 6.74635 -56.066 -29.4368 83.9312 GPRESSAVG: 293680 -97.3992 -53.8409 -204.003 -84.4623 -30.1098 8.44459 -58.1014 -16.4638 90.1973 TIMING: 293680 CPU: 890.829, 0.0029144/step Wall: 890.829, 0.0029144/step, 0.167028 hours remaining, 205.199219 MB of memory in use. ENERGY: 293680 749.1857 2018.8579 1982.2026 114.8654 -205853.7574 17713.1516 109.4458 0.0000 34426.1477 -148739.9006 300.6521 -183166.0482 -148642.4688 300.8333 -33.8816 2.0303 556205.9407 -12.3792 -12.4373 PRESSURE: 293720 64.7496 -35.9744 -327.671 -111.495 -48.7546 47.0362 -22.4818 6.32275 -165.908 GPRESSURE: 293720 112.242 -22.2186 -328.728 -81.424 -3.37568 152.183 59.8225 -25.7202 -149.233 PRESSAVG: 293720 43.9741 -13.3619 -245.341 -71.5828 -83.6543 -41.2762 12.3542 -102.686 -15.197 GPRESSAVG: 293720 42.0279 -12.2859 -243.683 -72.9372 -74.3995 -42.3487 8.91694 -106.166 -22.116 TIMING: 293720 CPU: 890.944, 0.00287275/step Wall: 890.944, 0.00287275/step, 0.164609 hours remaining, 205.199219 MB of memory in use. ENERGY: 293720 749.5381 1930.5564 1987.7262 110.4631 -205857.8442 17834.3918 104.0012 0.0000 34457.9845 -148683.1829 300.9301 -183141.1674 -148580.0497 299.9272 -49.9710 -13.4556 556141.8291 -18.2924 -18.1625 PRESSURE: 293760 161.145 -60.7429 -348.473 -125.806 210.689 -165.244 -61.367 -251.203 177.027 GPRESSURE: 293760 199.95 3.48565 -385.429 -239.833 162.864 -171.478 -106.426 -240.85 293.879 PRESSAVG: 293760 82.1412 -8.31542 -276.35 -83.9561 42.6194 -27.4616 18.3125 -93.4939 18.2042 GPRESSAVG: 293760 86.1873 -8.08493 -276.292 -86.5132 35.2975 -32.8112 16.7267 -94.9372 21.0719 TIMING: 293760 CPU: 891.06, 0.0028831/step Wall: 891.06, 0.0028831/step, 0.16517 hours remaining, 205.199219 MB of memory in use. ENERGY: 293760 734.4394 2031.0240 1997.4013 129.1539 -206255.6488 18207.8994 110.9832 0.0000 34342.2423 -148702.5054 299.9193 -183044.7477 -148602.5534 300.8144 182.9537 218.8974 556500.9300 47.6549 47.5189 PRESSURE: 293800 36.316 127.642 -299.617 56.5015 -205.644 143.298 -77.3661 132.974 -95.57 GPRESSURE: 293800 78.9093 61.6905 -321.553 100.829 -185.243 179.071 -60.3316 89.2876 -56.8024 PRESSAVG: 293800 50.5771 20.3275 -268.55 -48.7783 -9.08238 -80.5624 13.0757 -115.952 -47.7544 GPRESSAVG: 293800 52.8269 16.6519 -275.841 -51.3844 -14.6193 -78.9611 22.6163 -119.072 -44.1319 TIMING: 293800 CPU: 891.176, 0.00289684/step Wall: 891.176, 0.00289684/step, 0.165925 hours remaining, 205.199219 MB of memory in use. ENERGY: 293800 718.4202 2060.2073 2003.3914 113.2668 -205857.5640 17890.9906 112.9579 0.0000 34217.3567 -148740.9730 298.8287 -182958.3297 -148647.7386 299.2277 -88.2992 -54.3787 558557.7384 -2.0866 -1.9748 PRESSURE: 293840 121.937 34.581 -55.5462 3.48933 259.203 -87.5019 71.6822 -148.305 -118.177 GPRESSURE: 293840 121.899 -52.231 -80.1147 -25.853 342.105 -130.251 109.359 -154.527 -108.719 PRESSAVG: 293840 24.7589 -3.88061 -261.556 -55.0916 119.034 106.156 -84.3086 56.0405 -92.9247 GPRESSAVG: 293840 21.403 -3.10535 -260.565 -55.9843 128.109 103.171 -82.7919 59.5471 -99.2628 TIMING: 293840 CPU: 891.291, 0.00289333/step Wall: 891.291, 0.00289333/step, 0.165692 hours remaining, 205.199219 MB of memory in use. ENERGY: 293840 751.1473 2089.9653 2024.0142 118.8882 -206425.3161 17898.1001 110.6971 0.0000 34705.2421 -148727.2619 303.0895 -183432.5040 -148623.1724 300.4849 87.6544 118.4282 556850.9267 16.9562 16.7498 PRESSURE: 293880 60.1932 137.059 -8.43319 88.7568 -71.6527 94.3399 -10.6224 20.3928 -89.7461 GPRESSURE: 293880 91.5902 159.895 87.2433 16.1681 -9.26762 134.281 -79.2746 -38.7126 -80.2903 PRESSAVG: 293880 97.7931 67.5745 -21.3626 23.1817 28.9574 31.419 42.9527 -38.7871 -87.9466 GPRESSAVG: 293880 93.585 68.5275 -15.5944 33.5099 33.189 30.4104 30.9042 -39.206 -86.9866 TIMING: 293880 CPU: 891.409, 0.00294947/step Wall: 891.409, 0.00294947/step, 0.168873 hours remaining, 205.199219 MB of memory in use. ENERGY: 293880 741.0189 2023.9033 2005.9430 126.2448 -205652.7247 17610.9480 123.5057 0.0000 34317.2377 -148703.9233 299.7010 -183021.1610 -148605.4426 299.6883 -33.7352 0.6774 558378.7361 12.9346 13.2625 PRESSURE: 293920 154.341 51.0991 102.896 38.7487 43.4643 31.4519 6.43894 40.8424 183.111 GPRESSURE: 293920 255.469 15.355 84.6314 36.0483 30.8267 73.9156 37.0263 -34.3849 202.501 PRESSAVG: 293920 -6.91577 1.37136 -11.8514 -32.9056 -23.5219 110.453 -79.5164 78.5397 35.693 GPRESSAVG: 293920 -1.84539 7.96043 -20.2579 -46.3005 -27.8479 108.581 -65.4208 83.9326 34.8239 TIMING: 293920 CPU: 891.525, 0.00288756/step Wall: 891.525, 0.00288756/step, 0.165297 hours remaining, 205.199219 MB of memory in use. ENERGY: 293920 699.3903 2088.2606 1994.8343 109.2624 -206117.9084 17962.3955 116.0765 0.0000 34492.2557 -148655.4331 301.2294 -183147.6888 -148561.6760 299.8994 126.9721 162.9324 558524.3806 1.7518 1.7102 PRESSURE: 293960 -380.421 87.2375 234.846 90.9956 -80.1253 -36.3442 64.6567 44.613 -31.5359 GPRESSURE: 293960 -331.815 95.309 182.268 109.496 8.81502 -32.6412 41.3747 1.39862 -59.2783 PRESSAVG: 293960 -39.9073 9.97637 209.988 10.9083 9.01265 -10.1787 53.0427 39.7897 114.237 GPRESSAVG: 293960 -39.6231 6.62362 215.072 18.2975 7.12418 -1.56648 51.5866 29.7032 114.538 TIMING: 293960 CPU: 891.64, 0.00289116/step Wall: 891.64, 0.00289116/step, 0.165471 hours remaining, 205.199219 MB of memory in use. ENERGY: 293960 729.3018 2012.7023 2008.1230 129.1729 -205704.1888 17573.5313 115.5476 0.0000 34390.9685 -148744.8414 300.3449 -183135.8099 -148649.6176 300.1264 -164.0273 -127.4262 558390.6003 27.7808 27.3465 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 294000 WRITING COORDINATES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 294000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 294000 -273.194 123.457 -14.8983 149.893 -194.546 -50.2073 -198.048 -3.64395 -17.6252 GPRESSURE: 294000 -198.323 48.7059 19.4513 313.241 -168.045 -55.2248 -153.567 2.01072 -24.1148 PRESSAVG: 294000 -86.8051 156.373 108.607 176.46 96.2558 3.75164 -69.2367 84.3911 -118.289 GPRESSAVG: 294000 -90.56 145.923 115.65 173.642 90.0809 4.10372 -80.2179 87.5394 -109.241 TIMING: 294000 CPU: 891.776, 0.00338707/step Wall: 891.776, 0.00338707/step, 0.193816 hours remaining, 205.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 294000 706.2281 2082.6812 2012.9940 123.7595 -205683.6281 17565.7055 121.1468 0.0000 34375.2614 -148695.8515 300.2077 -183071.1129 -148600.0418 300.1055 -161.7884 -130.1607 558777.5506 -36.2795 -36.5733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 294000 PRESSURE: 294040 -25.9023 259.065 23.6118 199.841 140.491 -161.825 -127.269 -193.972 -46.7145 GPRESSURE: 294040 31.5851 291.538 33.2411 148.966 132.387 -152.833 -184.189 -209.834 11.3968 PRESSAVG: 294040 -146.881 179.882 187.831 171.142 5.1804 -181.055 24.3664 -192.102 168.403 GPRESSAVG: 294040 -146.538 194.519 168.662 164.111 11.4396 -199.692 33.2059 -180.831 162.011 TIMING: 294040 CPU: 891.895, 0.00298196/step Wall: 891.895, 0.00298196/step, 0.170602 hours remaining, 205.199219 MB of memory in use. ENERGY: 294040 728.2273 2111.4850 1999.2255 119.2894 -206199.9283 17936.1730 119.2559 0.0000 34518.1100 -148668.1622 301.4552 -183186.2723 -148572.2077 299.4051 22.6249 58.4564 558672.6545 8.9009 8.9708 PRESSURE: 294080 4.51689 11.5375 70.4979 -75.3655 -71.4736 70.7502 -31.6307 85.3981 73.9138 GPRESSURE: 294080 -16.4921 2.34194 74.5012 -89.0329 -21.8617 30.9697 14.0334 109.585 146.813 PRESSAVG: 294080 -12.0183 110.187 152.624 34.8486 -3.302 -41.2704 29.0046 -45.5405 79.5372 GPRESSAVG: 294080 -10.0537 107.74 170.994 41.6829 -6.99178 -32.4317 28.3897 -51.5919 82.2097 TIMING: 294080 CPU: 892.013, 0.00293327/step Wall: 892.013, 0.00293327/step, 0.167783 hours remaining, 205.199219 MB of memory in use. ENERGY: 294080 743.0322 2061.9426 1989.1474 114.3119 -205702.5362 17771.7579 121.5197 0.0000 34255.1464 -148645.6782 299.1587 -182900.8246 -148540.1351 300.6112 2.3190 36.1531 557626.6812 21.4057 21.7214 PRESSURE: 294120 4.99516 -52.6174 32.1738 -187.417 -183.272 -52.0445 -8.88781 3.29464 195.433 GPRESSURE: 294120 50.5829 -60.5366 63.2782 -107.447 -165.105 -86.2089 -58.9535 18.6361 232.752 PRESSAVG: 294120 -38.5036 -8.53118 70.0373 -128.255 -76.463 -70.9181 9.34836 -40.3559 70.3678 GPRESSAVG: 294120 -38.9477 -5.16372 62.9232 -124.291 -72.8709 -72.574 8.19518 -38.7583 67.4682 TIMING: 294120 CPU: 892.128, 0.00289654/step Wall: 892.128, 0.00289654/step, 0.16565 hours remaining, 205.199219 MB of memory in use. ENERGY: 294120 719.1631 2119.2330 1982.7313 113.6452 -205506.5956 17619.4973 125.7440 0.0000 34222.6697 -148603.9121 298.8751 -182826.5818 -148502.8984 299.1927 5.7184 39.4100 558849.1754 -14.8663 -14.7835 PRESSURE: 294160 -144.703 58.3097 64.0991 -46.5523 79.881 -97.8608 28.2937 46.0082 -244.761 GPRESSURE: 294160 -79.2808 10.2817 69.4843 -58.0565 82.383 -172.298 -23.1158 60.616 -208.309 PRESSAVG: 294160 -41.4684 38.7254 30.8448 -90.8117 24.2786 -85.1395 -5.76721 17.4109 10.0318 GPRESSAVG: 294160 -46.2656 32.6471 28.7988 -92.2164 27.8313 -87.8377 -3.2241 10.7981 11.5941 TIMING: 294160 CPU: 892.246, 0.00294269/step Wall: 892.246, 0.00294269/step, 0.168256 hours remaining, 205.199219 MB of memory in use. ENERGY: 294160 741.7368 2050.1541 1987.6791 96.4512 -205347.3770 17497.1776 122.5891 0.0000 34228.0053 -148623.5837 298.9217 -182851.5891 -148527.1214 299.4153 -103.1942 -68.4023 559408.6153 -2.3860 -2.2801 PRESSURE: 294200 -357.84 30.5083 27.4774 -14.4456 -250.104 -168.363 41.0752 -122.533 9.91199 GPRESSURE: 294200 -341.302 84.4565 16.8469 -110.35 -159.865 -215.93 110.818 -44.1806 13.7234 PRESSAVG: 294200 -104.68 -0.486899 -26.9183 -75.6188 18.538 -139.25 -36.8208 -37.6573 22.1103 GPRESSAVG: 294200 -103.749 -3.17539 -23.4787 -71.5054 20.7723 -134.85 -36.8023 -34.9561 18.7662 TIMING: 294200 CPU: 892.364, 0.00293902/step Wall: 892.364, 0.00293902/step, 0.168014 hours remaining, 205.199219 MB of memory in use. ENERGY: 294200 725.3225 2096.0723 2021.0677 110.7246 -205806.2122 17588.5514 126.8688 0.0000 34516.8315 -148620.7735 301.4441 -183137.6050 -148516.9413 299.3315 -199.3440 -162.4813 559120.8000 -21.3438 -21.4035 PRESSURE: 294240 -169.35 67.1766 -150.545 113.164 224.144 57.5558 -129.655 27.7305 84.5151 GPRESSURE: 294240 -160.56 81.8215 -45.857 130.414 284.829 30.9192 -215.754 61.743 117.434 PRESSAVG: 294240 -141.676 42.8973 1.62916 44.6596 187.723 -12.7505 30.1933 -3.07803 14.0015 GPRESSAVG: 294240 -134.398 39.8209 -0.477256 33.1144 179.75 -9.54566 31.2792 -6.90363 14.6063 TIMING: 294240 CPU: 892.48, 0.00291948/step Wall: 892.48, 0.00291948/step, 0.166865 hours remaining, 205.199219 MB of memory in use. ENERGY: 294240 697.5731 2097.1829 1994.1697 104.1367 -205938.2865 17938.7616 123.1550 0.0000 34353.4271 -148629.8804 300.0170 -182983.3075 -148539.6947 299.9272 46.4364 80.5676 558821.4144 20.0159 19.9861 PRESSURE: 294280 -272.223 -16.4845 -108.211 64.4843 -308.199 154.43 -67.0503 178.738 -323.79 GPRESSURE: 294280 -204.39 -38.3463 -63.097 29.4859 -264.352 161.807 -112.48 214.97 -323.99 PRESSAVG: 294280 -18.3968 -0.0500146 -79.9929 70.0258 98.4395 227.31 -52.6918 200.84 3.45409 GPRESSAVG: 294280 -23.9452 -1.97946 -88.222 79.5123 98.0649 228.256 -58.9202 207.946 9.66275 TIMING: 294280 CPU: 892.597, 0.00292632/step Wall: 892.597, 0.00292632/step, 0.167223 hours remaining, 205.199219 MB of memory in use. ENERGY: 294280 751.7802 2054.6969 1968.6332 110.4641 -205328.0540 17331.9295 115.4825 0.0000 34300.7512 -148694.3164 299.5570 -182995.0676 -148606.5660 300.1211 -301.4040 -264.2441 558971.7532 27.8323 27.9275 PRESSURE: 294320 27.6548 -20.3717 -14.4537 115.916 -3.43345 -95.1225 38.4169 -95.3297 -54.3808 GPRESSURE: 294320 104.387 -21.6366 49.4059 168.25 -1.22652 -13.9316 44.3964 -93.6974 -43.1787 PRESSAVG: 294320 72.5509 -68.0866 -77.2196 35.4518 3.78703 17.6437 -40.2143 51.2818 -31.4067 GPRESSAVG: 294320 78.946 -64.9598 -67.4982 23.2944 5.52794 14.4136 -36.4192 44.5587 -40.0652 TIMING: 294320 CPU: 892.714, 0.00292022/step Wall: 892.714, 0.00292022/step, 0.166842 hours remaining, 205.199219 MB of memory in use. ENERGY: 294320 757.8832 2122.4511 1958.6296 120.0523 -205952.7120 17877.8670 124.6593 0.0000 34227.7147 -148763.4549 298.9191 -182991.1696 -148662.6560 299.9145 -10.0531 19.9940 558253.8500 14.9771 14.8029 PRESSURE: 294360 42.9791 -188.824 32.0204 -30.7037 -56.7674 8.71041 55.276 35.3726 -287.866 GPRESSURE: 294360 111.463 -239.09 17.5863 -18.5234 -58.3414 -66.552 4.67059 17.243 -259.403 PRESSAVG: 294360 112.548 -235.874 -24.1639 -80.3442 28.913 8.59168 23.6968 27.7304 -171.299 GPRESSAVG: 294360 106.507 -236.182 -16.2532 -79.7579 32.4066 8.74559 12.9369 33.5244 -167.06 TIMING: 294360 CPU: 892.832, 0.00293439/step Wall: 892.832, 0.00293439/step, 0.167619 hours remaining, 205.199219 MB of memory in use. ENERGY: 294360 719.3981 2049.2941 2006.1108 123.0397 -205937.1175 17773.9860 117.2947 0.0000 34424.0679 -148723.9263 300.6339 -183147.9942 -148634.2196 300.2181 -100.5513 -68.7606 558027.9907 -9.9461 -9.3822 PRESSURE: 294400 143.48 -75.0698 12.2135 -34.1751 545.324 150.652 17.0842 138.049 -77.3666 GPRESSURE: 294400 174.193 -125.27 -5.93614 92.0398 558.769 76.9013 45.1386 136.967 -13.741 PRESSAVG: 294400 44.4548 -119.358 -28.8342 -18.3275 137.541 58.1279 -3.38058 47.6479 -99.251 GPRESSAVG: 294400 40.9689 -106.509 -45.6609 -15.4007 136.998 59.9165 9.69864 37.5393 -95.5304 TIMING: 294400 CPU: 892.949, 0.00294231/step Wall: 892.949, 0.00294231/step, 0.168039 hours remaining, 205.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 294400 756.8702 2034.2343 2017.9348 131.3922 -206138.0252 18109.5227 112.7657 0.0000 34197.1359 -148778.1694 298.6521 -182975.3053 -148683.0852 300.5853 203.8123 239.7403 556843.4286 27.5816 27.4788 PRESSURE: 294440 -11.679 196.568 177.768 156.729 147.754 -95.6627 194.364 -60.7112 56.0952 GPRESSURE: 294440 62.2813 224.871 46.2125 118.509 145.301 -66.9097 305.425 -101.018 83.7584 PRESSAVG: 294440 106.27 15.5437 185.206 14.0783 110.217 15.0101 173.713 22.0793 -178.711 GPRESSAVG: 294440 111.646 8.42594 199.479 19.7715 106.856 17.9306 171.152 20.578 -181.476 TIMING: 294440 CPU: 893.067, 0.00293544/step Wall: 893.067, 0.00293544/step, 0.167614 hours remaining, 205.199219 MB of memory in use. ENERGY: 294440 726.9000 2043.3081 1993.2386 110.0733 -205863.4513 17800.3719 123.3155 0.0000 34252.9561 -148813.2878 299.1396 -183066.2439 -148716.6484 299.5488 64.0567 97.1134 557245.6073 12.5920 12.3418 PRESSURE: 294480 -9.28345 18.6781 68.927 -45.2342 -21.7656 -48.8624 24.6591 4.29256 -373.656 GPRESSURE: 294480 10.3029 0.216367 68.2497 -36.1836 -7.33736 -77.6343 79.8346 67.9772 -312.089 PRESSAVG: 294480 39.4673 110.731 53.9264 56.7273 13.2659 -5.99131 59.2538 47.7823 -145.411 GPRESSAVG: 294480 36.0204 114.421 49.2554 57.69 16.2121 -15.7085 58.6154 63.7427 -144.766 TIMING: 294480 CPU: 893.184, 0.00292768/step Wall: 893.184, 0.00292768/step, 0.167138 hours remaining, 205.199219 MB of memory in use. ENERGY: 294480 722.7501 2061.0801 1992.1575 126.1277 -205914.4344 17854.5143 123.5215 0.0000 34183.3811 -148850.9022 298.5320 -183034.2833 -148753.7552 298.0569 -134.9016 -103.0411 557867.0738 -30.8926 -30.8443 PRESSURE: 294520 149.279 60.1141 136.558 -37.8019 -50.6812 -42.6355 1.5531 -35.1675 98.7567 GPRESSURE: 294520 187.358 9.45181 100.618 -44.591 -71.7656 24.4139 73.1541 -61.9169 188.512 PRESSAVG: 294520 48.391 65.4818 167.915 -21.9148 3.10741 27.1853 75.8046 60.7804 -10.9102 GPRESSAVG: 294520 48.0621 58.837 165.195 -30.9588 -1.17167 27.6767 73.7141 52.3497 -6.81655 TIMING: 294520 CPU: 893.3, 0.00291426/step Wall: 893.3, 0.00291426/step, 0.166339 hours remaining, 205.199219 MB of memory in use. ENERGY: 294520 730.7301 2004.7917 1972.4403 123.6856 -206548.7958 18101.4961 114.1395 0.0000 34587.0543 -148914.4582 302.0573 -183501.5125 -148804.7290 299.4741 65.7848 101.3682 556951.0285 13.5294 13.3580 PRESSURE: 294560 169.193 193.681 113.239 140.601 -83.1216 21.5663 -7.2331 -72.2533 526.802 GPRESSURE: 294560 194.328 222.2 143.294 103.42 -21.8108 28.4599 -3.25049 -57.5879 543.38 PRESSAVG: 294560 119.058 15.8748 146.334 -66.7722 -84.7025 -92.7085 -1.40593 -148.205 100.478 GPRESSAVG: 294560 119.734 24.0264 139.023 -54.1328 -77.2205 -93.5885 -0.10637 -159.058 91.4538 TIMING: 294560 CPU: 893.418, 0.0029385/step Wall: 893.418, 0.0029385/step, 0.16769 hours remaining, 205.199219 MB of memory in use. ENERGY: 294560 726.4265 1992.8425 1984.0008 125.5866 -206273.1042 18003.1478 110.6386 0.0000 34367.4543 -148963.0071 300.1395 -183330.4614 -148864.0717 299.4906 204.2913 238.6322 557001.6900 44.9447 44.6556 PRESSURE: 294600 -112.361 150.35 13.8441 164.462 -331.883 0.807995 -21.7025 -122.309 -117.597 GPRESSURE: 294600 -108.338 105.266 -59.5978 145.75 -299.407 -17.1574 47.2767 -168.31 -61.2069 PRESSAVG: 294600 -19.5971 106.493 45.9645 82.0671 -98.5047 54.6024 -24.9748 -59.0404 136.937 GPRESSAVG: 294600 -20.7164 98.9113 51.7566 78.6014 -102.991 70.5635 -26.0746 -57.5739 143.258 TIMING: 294600 CPU: 893.535, 0.00293713/step Wall: 893.535, 0.00293713/step, 0.167579 hours remaining, 205.199219 MB of memory in use. ENERGY: 294600 773.0337 1982.3270 1987.2403 100.6510 -205830.8684 17524.7810 117.3347 0.0000 34364.2813 -148981.2193 300.1118 -183345.5007 -148879.3823 298.6481 -187.2804 -156.3172 557597.0358 6.2783 6.5167 PRESSURE: 294640 14.9633 174.729 91.9667 191.537 -198.026 87.434 59.369 44.2867 -160.647 GPRESSURE: 294640 -36.5645 141.212 79.5209 175.866 -202.876 132.347 75.8541 48.7203 -16.8542 PRESSAVG: 294640 27.5402 88.8585 -7.3756 109.511 -211.54 71.5858 -29.7709 -1.65432 145.527 GPRESSAVG: 294640 27.422 94.2083 -7.28818 110.006 -208.574 68.0161 -29.6373 -6.68657 142.381 TIMING: 294640 CPU: 893.654, 0.00295193/step Wall: 893.654, 0.00295193/step, 0.168391 hours remaining, 205.199219 MB of memory in use. ENERGY: 294640 720.5113 1998.9043 1998.4477 113.0593 -205695.8886 17601.8928 99.4859 0.0000 34217.9482 -148945.6392 298.8339 -183163.5874 -148846.2086 299.1689 -114.5700 -85.4314 558495.6720 -12.8240 -12.9237 PRESSURE: 294680 -1.26207 -173.983 142.003 -169.41 144.037 -13.7248 108.759 11.6713 82.6438 GPRESSURE: 294680 5.09882 -141.654 189.838 -261.41 217.413 25.8416 172.378 -29.4597 97.3002 PRESSAVG: 294680 10.6844 -55.6008 58.0099 -47.556 54.9647 17.4023 24.5554 12.3079 13.6943 GPRESSAVG: 294680 12.8477 -62.7336 53.8131 -44.8127 51.172 20.2584 33.1874 17.4712 13.3698 TIMING: 294680 CPU: 893.77, 0.00292242/step Wall: 893.77, 0.00292242/step, 0.166675 hours remaining, 205.199219 MB of memory in use. ENERGY: 294680 720.4428 2061.7822 1989.2806 122.9321 -205976.7000 17800.7382 102.7729 0.0000 34244.9495 -148933.8017 299.0697 -183178.7512 -148832.8488 298.2876 75.1395 106.6039 558711.1050 26.4478 25.7965 PRESSURE: 294720 -19.2568 106.392 -23.2074 90.4801 -221.524 30.7607 -81.4957 75.814 -256.097 GPRESSURE: 294720 -58.8665 46.9808 -71.5486 104.966 -133.994 109.324 -51.2102 41.3831 -198.237 PRESSAVG: 294720 115.03 4.21566 62.7392 -2.78277 -103.357 73.1652 26.1286 119.384 77.2672 GPRESSAVG: 294720 113.521 10.8057 68.3868 -10.2694 -103.788 63.366 23.9536 124.682 78.6818 TIMING: 294720 CPU: 893.888, 0.00293219/step Wall: 893.888, 0.00293219/step, 0.1672 hours remaining, 205.199219 MB of memory in use. ENERGY: 294720 758.2837 2076.8297 2010.4277 114.6308 -206060.4107 17919.9941 109.8469 0.0000 34185.5785 -148884.8193 298.5512 -183070.3978 -148793.7936 299.5687 -165.6258 -130.3660 558503.9813 29.6466 29.4717 PRESSURE: 294760 -253.227 31.258 38.4012 8.38133 -343.324 -36.094 -30.7299 -36.9664 -169.273 GPRESSURE: 294760 -187.708 -16.5758 36.2943 -2.9032 -313.526 -66.0224 -17.2792 27.8832 -165.215 PRESSAVG: 294760 58.4652 18.867 56.6306 3.15204 -36.4246 -28.6013 -22.0866 -7.87106 -21.0653 GPRESSAVG: 294760 55.1862 5.97961 53.7028 9.34765 -31.1386 -24.0861 -29.8255 -5.2308 -23.4205 TIMING: 294760 CPU: 894.005, 0.00292521/step Wall: 894.005, 0.00292521/step, 0.16677 hours remaining, 205.199219 MB of memory in use. ENERGY: 294760 727.9020 2045.9114 1983.1020 123.7206 -205603.3327 17557.6057 97.8232 0.0000 34175.7579 -148891.5098 298.4654 -183067.2678 -148792.2946 299.0923 -255.2744 -222.1495 559990.2410 0.3251 0.2090 PRESSURE: 294800 37.5733 -10.6271 11.5944 -47.7988 -148.695 60.4982 -10.4658 50.9162 -399.58 GPRESSURE: 294800 83.9311 88.4842 -8.89387 -28.6784 -131.755 40.251 -53.6022 -17.1227 -373.697 PRESSAVG: 294800 116.358 -17.6778 19.3486 -49.292 -100.775 -17.1882 -23.5652 -18.5894 -168.062 GPRESSAVG: 294800 113.903 -7.91187 13.459 -51.8828 -102.276 -16.8207 -7.38475 -23.1264 -164.701 TIMING: 294800 CPU: 894.121, 0.00289629/step Wall: 894.121, 0.00289629/step, 0.165089 hours remaining, 205.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 294800 731.9899 2062.3690 1982.4772 102.9592 -205625.1816 17611.2507 104.1671 0.0000 34059.8110 -148970.1575 297.4528 -183029.9684 -148868.2288 298.2105 -170.2338 -140.5071 560213.4181 -50.8264 -51.0246 PRESSURE: 294840 117.975 -61.3239 24.9747 -69.3284 352.992 -81.8548 25.1157 -100.073 136.829 GPRESSURE: 294840 119.455 -50.1699 -13.3177 -96.142 393.862 -139.73 100.378 -23.2335 212.154 PRESSAVG: 294840 159.158 65.0463 43.7016 37.9403 125.373 -19.2832 49.333 -54.5728 -248.888 GPRESSAVG: 294840 166.518 68.5584 54.2476 36.687 119.226 -16.393 36.0465 -49.5246 -248.336 TIMING: 294840 CPU: 894.237, 0.00289931/step Wall: 894.237, 0.00289931/step, 0.165229 hours remaining, 205.199219 MB of memory in use. ENERGY: 294840 722.4455 2038.1251 1999.6950 113.8817 -206518.6286 18304.0278 109.7639 0.0000 34270.6148 -148960.0749 299.2938 -183230.6897 -148864.5679 298.7985 202.5984 241.8239 558844.2836 11.8806 12.4691 PRESSURE: 294880 -43.9063 -227.421 -153.109 -166.004 106.98 -125.599 -174.619 -100.84 -180.351 GPRESSURE: 294880 -7.79593 -140.946 -190.803 -199.611 118.489 -60.2135 -181.384 -96.9789 -119.115 PRESSAVG: 294880 2.13833 -55.4254 69.1719 -27.0405 299.214 -6.97271 49.1632 -8.61307 -69.4807 GPRESSAVG: 294880 0.226586 -48.953 70.3488 -34.4318 301.612 -9.14169 43.3883 -6.88602 -71.4985 TIMING: 294880 CPU: 894.353, 0.00291927/step Wall: 894.353, 0.00291927/step, 0.166334 hours remaining, 205.199219 MB of memory in use. ENERGY: 294880 739.2949 2022.9542 1996.8872 114.7669 -206255.3790 17906.8997 108.5574 0.0000 34425.6226 -148940.3960 300.6475 -183366.0186 -148848.9678 300.4199 -39.0922 -2.8073 558809.8822 77.2906 76.7801 PRESSURE: 294920 100.576 -68.5633 -18.0696 -8.5138 142.527 -137.329 -50.6846 -76.2801 24.9739 GPRESSURE: 294920 113.733 -62.5868 16.758 17.0284 262.53 -179.502 -47.7961 -106.761 -2.53708 PRESSAVG: 294920 23.6096 -55.9628 -28.5131 -0.65003 83.989 -113.887 -67.3813 -57.25 -148.393 GPRESSAVG: 294920 23.4908 -53.0584 -40.1487 -1.03746 85.2072 -117.584 -74.1146 -56.4395 -150.271 TIMING: 294920 CPU: 894.471, 0.00294996/step Wall: 894.471, 0.00294996/step, 0.168049 hours remaining, 205.199219 MB of memory in use. ENERGY: 294920 721.4856 2044.2207 1979.2304 108.4160 -206083.9368 17910.8912 105.0464 0.0000 34253.9237 -148960.7229 299.1480 -183214.6466 -148868.1555 299.2344 89.3590 124.5754 558419.4429 -13.5982 -13.8577 PRESSURE: 294960 -51.7601 22.7456 157.129 72.6558 -6.95357 -116.119 85.6323 -54.4661 -167.527 GPRESSURE: 294960 -64.7649 -27.0884 76.0374 124.86 50.3075 -85.5035 148.226 -61.3462 -114.118 PRESSAVG: 294960 2.88549 -36.125 60.4567 29.4242 90.5751 -30.3076 3.21806 35.2925 -170.887 GPRESSAVG: 294960 4.96667 -37.4529 65.2499 31.3931 89.0598 -20.0606 17.3745 24.4393 -170.992 TIMING: 294960 CPU: 894.588, 0.00291638/step Wall: 894.588, 0.00291638/step, 0.166104 hours remaining, 205.199219 MB of memory in use. ENERGY: 294960 709.4099 2058.2276 2002.3917 131.4495 -206224.3052 17948.8646 105.5317 0.0000 34261.4899 -149006.9403 299.2141 -183268.4302 -148915.4837 299.6482 -75.4135 -42.8583 559136.8993 -25.8088 -25.6552 PRESSURE: 295000 66.1163 -40.2811 325.495 -14.9181 -140.018 29.9916 209.679 113.681 -136.925 GPRESSURE: 295000 91.2227 -5.23272 324.872 -66.956 -70.5378 20.8106 174.482 178.194 -127.308 PRESSAVG: 295000 54.1829 -53.8408 187.527 -13.2215 -26.1293 91.6683 102.686 160.809 -107.079 GPRESSAVG: 295000 53.8177 -60.2352 194.881 -9.24378 -29.1951 74.4541 87.9252 181.034 -102.82 TIMING: 295000 CPU: 894.706, 0.00296087/step Wall: 894.706, 0.00296086/step, 0.168605 hours remaining, 205.199219 MB of memory in use. ENERGY: 295000 734.8715 2052.5565 2001.5475 108.4133 -206428.5743 18054.4826 115.7543 0.0000 34356.9102 -149004.0384 300.0474 -183360.9487 -148906.8862 298.7398 -70.2754 -35.5410 559526.5828 -26.3418 -26.0657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 295000 WRITING COORDINATES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 295040 52.5734 189.412 182.515 171.439 -168.239 117.764 101.05 239.331 231.491 GPRESSURE: 295040 101.251 147.599 241.08 115.802 -126.801 106.205 -8.07562 214.017 230.913 PRESSAVG: 295040 168.055 33.2686 202.484 43.5857 -96.956 -5.30765 87.1085 98.1167 -12.281 GPRESSAVG: 295040 165.819 29.7079 195.204 44.223 -96.123 5.80007 97.5913 85.237 -12.6109 TIMING: 295040 CPU: 894.888, 0.00453116/step Wall: 894.888, 0.00453116/step, 0.257974 hours remaining, 205.199219 MB of memory in use. ENERGY: 295040 724.5229 2026.5617 1976.0463 119.7248 -206264.8593 18148.9693 112.1187 0.0000 34186.6601 -148970.2554 298.5606 -183156.9154 -148866.1292 299.2530 38.6084 68.4540 559119.1768 19.6061 19.0285 PRESSURE: 295080 126.208 -72.4029 42.5845 -107.146 -37.2763 -8.07757 -4.17245 58.6119 -92.1735 GPRESSURE: 295080 162.177 4.05138 87.1183 -121.583 -32.5355 4.24248 -75.3452 80.9929 -38.9876 PRESSAVG: 295080 18.314 -20.9577 176.601 -57.7125 -13.7478 23.8026 114.531 121.338 20.5058 GPRESSAVG: 295080 21.672 -15.3041 189.082 -57.87 -10.2715 21.6765 108.832 118.679 14.6869 TIMING: 295080 CPU: 895.003, 0.00288069/step Wall: 895.003, 0.0028807/step, 0.163976 hours remaining, 205.199219 MB of memory in use. ENERGY: 295080 733.9722 2019.7305 2010.9496 111.9222 -206181.9300 18015.7487 112.1564 0.0000 34176.0097 -149001.4407 298.4676 -183177.4504 -148902.6852 298.5807 -1.0805 30.2180 558624.7423 8.3573 8.6958 PRESSURE: 295120 -110.767 -136.306 79.4029 -164.055 -186.344 -24.5544 76.5869 39.4107 -141.374 GPRESSURE: 295120 -51.7782 -176.045 96.8189 -104.884 -129.687 -5.91179 92.1566 -0.348723 -150.8 PRESSAVG: 295120 36.8927 -15.7307 80.5362 -51.2539 -40.0451 -7.29254 59.4118 40.7608 1.73775 GPRESSAVG: 295120 36.5241 -17.2146 76.5928 -52.9485 -36.8358 2.72689 69.2645 37.6365 -0.339291 TIMING: 295120 CPU: 895.12, 0.00292793/step Wall: 895.12, 0.00292792/step, 0.166631 hours remaining, 205.199219 MB of memory in use. ENERGY: 295120 729.9196 2043.5386 1974.0162 119.9680 -206049.8338 17740.2584 111.2207 0.0000 34300.2066 -149030.7057 299.5522 -183330.9123 -148936.4070 299.9479 -146.1616 -110.7553 559188.6235 -0.4716 -0.2170 PRESSURE: 295160 -217.299 -136.498 -191.352 -97.1993 -236.072 81.9903 -213.933 126.435 -390.312 GPRESSURE: 295160 -220.977 -181.072 -161.554 -36.7937 -209.192 137.168 -241.237 143.937 -306.557 PRESSAVG: 295160 93.3251 -158.152 -47.4463 -149.974 -26.3869 54.9492 -65.5541 114.32 -59.7283 GPRESSAVG: 295160 97.6202 -156.898 -45.0886 -145.766 -29.5414 44.7415 -70.7749 124.394 -59.2257 TIMING: 295160 CPU: 895.237, 0.00292428/step Wall: 895.237, 0.00292428/step, 0.166392 hours remaining, 205.199219 MB of memory in use. ENERGY: 295160 719.9691 2050.1538 2013.4788 110.6847 -205832.4697 17542.2304 108.0502 0.0000 34202.2575 -149085.6453 298.6968 -183287.9029 -148995.7691 300.2344 -281.2276 -245.5754 558469.2368 2.4033 2.9510 PRESSURE: 295200 127.894 -75.501 -56.8394 -51.2825 12.5083 159.881 -8.05346 226.271 61.545 GPRESSURE: 295200 180.683 -125.682 -25.8274 -44.7933 50.2139 214.998 11.9954 172.863 73.7306 PRESSAVG: 295200 -15.0128 -101.677 -114.999 -60.1293 -48.0487 41.1865 -104.874 98.0159 -9.67063 GPRESSAVG: 295200 -16.7887 -115.051 -112.998 -53.8382 -54.1437 43.363 -109.147 85.6568 -4.08645 TIMING: 295200 CPU: 895.353, 0.00290038/step Wall: 895.353, 0.00290038/step, 0.164999 hours remaining, 205.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 295200 725.4660 2004.4519 2011.8892 123.1058 -206050.8469 17957.7615 112.5775 0.0000 34041.8926 -149073.7024 297.2963 -183115.5951 -148975.3320 297.7970 67.3159 101.5425 558134.7809 -24.2440 -25.0063 PRESSURE: 295240 44.8583 26.8946 124.305 27.7135 138.62 106.642 87.8707 130.76 207.489 GPRESSURE: 295240 87.8994 83.0629 60.695 63.1122 138.171 180.584 143.824 76.7786 259.361 PRESSAVG: 295240 -13.6244 -78.4757 -90.7808 -73.8582 40.6136 67.6208 -69.2074 126.678 0.888832 GPRESSAVG: 295240 -13.0012 -76.9916 -97.5707 -77.4523 45.4648 69.0451 -64.6576 135.449 -3.95852 TIMING: 295240 CPU: 895.47, 0.00293125/step Wall: 895.47, 0.00293125/step, 0.166723 hours remaining, 205.199219 MB of memory in use. ENERGY: 295240 739.0683 1994.8480 1978.4046 118.9814 -206541.1016 18172.9309 117.7447 0.0000 34343.3343 -149075.7894 299.9289 -183419.1238 -148983.2433 298.0640 130.3223 161.8104 557241.0509 9.2927 9.5017 PRESSURE: 295280 -161.422 -50.4943 120.665 -37.2221 -40.2766 232.377 33.5349 166.418 -82.3228 GPRESSURE: 295280 -174.655 -28.2836 107.612 -47.0482 -11.3918 180.634 81.3097 124.036 0.726517 PRESSAVG: 295280 -13.91 -19.3113 32.3232 -3.30254 67.5549 171.603 -25.2132 160.247 24.4317 GPRESSAVG: 295280 -21.6349 -11.2001 29.6586 -3.34038 70.6542 170.181 -24.1247 159.073 29.0438 TIMING: 295280 CPU: 895.587, 0.00291299/step Wall: 895.587, 0.00291299/step, 0.165652 hours remaining, 205.199219 MB of memory in use. ENERGY: 295280 680.2469 2048.8012 1996.7390 127.3929 -206174.5972 17811.3812 118.6196 0.0000 34129.2092 -149262.2072 298.0589 -183391.4164 -149162.1883 298.2464 -94.6737 -61.7734 558072.8565 26.0255 26.0211 PRESSURE: 295320 -173.292 -130.416 10.1559 -120.835 12.1739 231.014 -47.7759 64.0554 -66.5001 GPRESSURE: 295320 -179.251 -41.5726 -58.4065 -148.883 76.0713 197.626 60.0137 42.2809 -23.3015 PRESSAVG: 295320 -219.058 -96.398 172.807 -91.423 190.064 195.317 81.4325 71.4544 -0.0249963 GPRESSAVG: 295320 -217.51 -95.1306 172.707 -90.8827 189.38 191.677 86.9518 71.5041 1.23643 TIMING: 295320 CPU: 895.703, 0.00290081/step Wall: 895.703, 0.00290081/step, 0.164927 hours remaining, 205.199219 MB of memory in use. ENERGY: 295320 732.6819 2041.1634 1995.6321 112.9252 -206642.3714 18054.0487 116.0813 0.0000 34269.6926 -149320.1461 299.2857 -183589.8388 -149225.6422 297.8035 -75.8728 -42.1606 557927.0636 -9.6731 -8.9647 PRESSURE: 295360 -275.547 -13.8746 23.7466 -39.2921 404.352 66.6469 -6.13159 -96.2425 115.839 GPRESSURE: 295360 -188.426 -64.7391 27.6219 19.1257 402.618 34.9061 -22.2399 -99.2399 129.425 PRESSAVG: 295360 -90.5658 -0.377417 -12.487 -6.21477 -16.9199 95.4798 -46.4758 -79.9298 28.0139 GPRESSAVG: 295360 -80.433 -5.31595 -20.1308 -10.4945 -20.5248 96.9705 -44.0717 -82.1729 22.1082 TIMING: 295360 CPU: 895.818, 0.00288947/step Wall: 895.818, 0.00288946/step, 0.16425 hours remaining, 205.199219 MB of memory in use. ENERGY: 295360 732.9911 2020.3248 1961.0405 110.3929 -206521.1966 17910.2319 119.9747 0.0000 34313.2848 -149352.9559 299.6665 -183666.2407 -149255.7534 298.9092 81.5481 114.5391 557016.6673 -26.4906 -26.2832 PRESSURE: 295400 79.1702 55.1798 32.1619 9.98788 89.1427 25.5825 81.2102 -156.099 177.233 GPRESSURE: 295400 130.549 -10.6931 -12.3887 -0.182843 81.2057 56.4905 73.4382 -260.006 236.437 PRESSAVG: 295400 38.7435 -27.8457 9.3949 -68.2569 75.7499 41.3829 9.07071 -136.399 34.0461 GPRESSAVG: 295400 35.9636 -22.2843 12.5734 -67.9688 73.9189 42.031 8.3183 -135.991 37.1449 TIMING: 295400 CPU: 895.936, 0.0029298/step Wall: 895.936, 0.0029298/step, 0.16651 hours remaining, 205.199219 MB of memory in use. ENERGY: 295400 691.5376 2032.5347 1978.6556 119.4781 -206499.0476 18107.1063 120.0597 0.0000 34146.1019 -149303.5736 298.2064 -183449.6755 -149212.2497 299.0258 115.1818 149.3973 556354.6847 49.5132 49.0091 PRESSURE: 295440 -26.6723 -21.9013 -10.7083 -18.7742 -145.214 11.6973 -3.65806 -63.9753 -28.3081 GPRESSURE: 295440 -3.14519 -2.68433 -12.9481 -71.2093 -118.647 52.9517 28.7226 -99.6001 26.2459 PRESSAVG: 295440 3.89463 -82.9207 56.7429 -108.079 -94.1896 40.0287 90.9059 -95.5265 141.33 GPRESSAVG: 295440 -3.22463 -90.3143 58.3035 -99.1996 -82.5024 35.3019 79.9364 -93.7157 137.049 TIMING: 295440 CPU: 896.051, 0.00289321/step Wall: 896.051, 0.00289322/step, 0.164399 hours remaining, 205.199219 MB of memory in use. ENERGY: 295440 737.9255 2050.2459 2001.6902 114.6497 -206353.1831 17832.7915 110.3984 0.0000 34221.0967 -149284.3853 298.8613 -183505.4820 -149189.0540 299.1703 -66.7313 -31.8487 556718.3496 17.0118 17.1074 PRESSURE: 295480 -76.5396 36.9388 -63.7768 98.2012 -184.472 -34.1643 -28.1697 22.8109 -58.3192 GPRESSURE: 295480 -46.1644 -3.47259 -128.836 133.425 -172.35 -29.7019 19.4993 20.8412 7.70959 PRESSAVG: 295480 84.8217 -26.1418 -0.710318 7.20958 -88.5364 -53.6604 16.6997 -79.1114 106.511 GPRESSAVG: 295480 86.8477 -25.68 -4.30007 1.58336 -96.8593 -50.3068 19.7704 -86.0707 113.172 TIMING: 295480 CPU: 896.169, 0.00293367/step Wall: 896.169, 0.00293366/step, 0.166665 hours remaining, 205.199219 MB of memory in use. ENERGY: 295480 714.3071 2075.9563 1950.9110 105.6412 -206293.0915 17778.4145 113.2851 0.0000 34247.1654 -149307.4107 299.0890 -183554.5762 -149212.5845 299.4798 -106.4437 -70.2683 557313.9355 34.2653 34.3869 PRESSURE: 295520 -31.1471 49.5181 78.0541 75.1804 -189.226 -136.996 108.839 50.6324 73.0813 GPRESSURE: 295520 5.86874 65.8109 -37.245 109.851 -111.675 -180.053 232.893 9.04656 54.9842 PRESSAVG: 295520 58.1289 29.3121 50.8295 78.305 -204.65 -117.486 81.2254 20.3131 122.752 GPRESSAVG: 295520 56.3164 36.5923 55.1913 75.2899 -203.091 -111.996 84.0531 16.0334 124.445 TIMING: 295520 CPU: 896.287, 0.00295494/step Wall: 896.287, 0.00295494/step, 0.167841 hours remaining, 205.199219 MB of memory in use. ENERGY: 295520 712.7702 2046.2181 1977.4934 108.0653 -206319.6552 17873.2756 108.0445 0.0000 34156.3944 -149337.3937 298.2963 -183493.7881 -149241.8135 299.0736 -49.0972 -16.9408 556771.8689 -7.9232 -7.4432 PRESSURE: 295560 72.5253 -48.5466 -13.5575 -134.042 -115.261 -223.937 -33.573 -26.4302 19.1194 GPRESSURE: 295560 81.4545 -31.5165 -47.242 -156.258 -16.8884 -266.715 5.68675 -96.1484 5.14736 PRESSAVG: 295560 -21.9103 -37.8895 -96.6222 -67.8862 -95.5613 -104.677 -86.023 108.158 117.255 GPRESSAVG: 295560 -24.5839 -38.083 -95.0842 -68.4616 -93.351 -107.553 -92.6168 120.952 116.82 TIMING: 295560 CPU: 896.403, 0.00289562/step Wall: 896.403, 0.00289562/step, 0.164439 hours remaining, 205.199219 MB of memory in use. ENERGY: 295560 717.4341 2061.3456 2003.4215 110.8283 -206265.7483 17819.9034 114.5987 0.0000 34214.5431 -149223.6738 298.8041 -183438.2168 -149127.8476 299.7792 -7.8722 23.2378 556504.3994 -0.0723 -0.3716 PRESSURE: 295600 174.816 9.29314 205.932 -82.1001 -261.145 -202.438 123.583 -127.551 -228.36 GPRESSURE: 295600 184.748 2.21371 151.091 -18.7352 -217.864 -218.588 150.494 -89.1498 -179.625 PRESSAVG: 295600 98.4255 21.6156 79.5423 -76.9657 -102.383 -256.094 29.0182 -117.002 3.83112 GPRESSAVG: 295600 100.14 24.3222 90.3312 -75.5389 -98.8291 -249.073 31.5995 -125.584 -2.12866 TIMING: 295600 CPU: 896.519, 0.00291903/step Wall: 896.519, 0.00291903/step, 0.165736 hours remaining, 205.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 295600 737.8091 2028.3679 1978.8294 120.5017 -206353.3100 17985.0900 109.9573 0.0000 34183.1814 -149209.5731 298.5302 -183392.7545 -149106.9294 298.5297 -104.8963 -70.9139 556570.8044 -0.0420 -0.2726 PRESSURE: 295640 -56.3836 216.002 10.3379 159.254 -33.517 94.996 -67.4291 48.2883 -481.097 GPRESSURE: 295640 -31.6618 278.629 20.4407 177.987 -36.9154 75.6177 -1.83122 2.04831 -405.811 PRESSAVG: 295640 67.7904 76.085 85.2126 1.06569 68.9746 -13.6698 10.9966 -5.4819 -69.5964 GPRESSAVG: 295640 71.4542 78.2047 71.0702 -6.99339 61.5057 -19.6829 14.9823 2.01999 -65.7149 TIMING: 295640 CPU: 896.636, 0.00291291/step Wall: 896.636, 0.00291291/step, 0.165356 hours remaining, 205.199219 MB of memory in use. ENERGY: 295640 724.8691 2068.2000 1966.1585 108.4253 -206228.8952 17736.8338 114.7338 0.0000 34305.7777 -149203.8971 299.6009 -183509.6748 -149113.5238 298.7019 -190.3324 -158.1294 556337.1861 22.3895 22.4150 PRESSURE: 295680 -177.51 -33.6968 12.3547 -52.5697 -137 137.325 -42.0413 26.9952 -142.224 GPRESSURE: 295680 -127.358 -18.6652 14.5769 -81.1119 -130.344 172.886 -64.7428 -46.2331 -100.291 PRESSAVG: 295680 39.2523 158.126 51.3447 123.523 7.4824 92.9039 -27.6195 0.838091 -59.9726 GPRESSAVG: 295680 36.2791 154.322 55.7473 131.005 12.196 91.6393 -27.2246 0.790989 -62.7319 TIMING: 295680 CPU: 896.752, 0.00291183/step Wall: 896.752, 0.00291183/step, 0.165262 hours remaining, 205.199219 MB of memory in use. ENERGY: 295680 721.8908 2054.6583 1983.0322 116.3801 -206204.5828 17637.6949 117.4059 0.0000 34342.2022 -149231.3183 299.9190 -183573.5205 -149129.0201 298.7051 -152.2449 -119.3309 556027.3644 -4.4126 -4.7522 PRESSURE: 295720 59.4706 177.228 110.69 115.575 -102.203 48.6596 71.7613 -60.0821 207.066 GPRESSURE: 295720 130.573 163.529 222.141 91.3409 -64.0156 86.7299 84.586 -23.1913 191.861 PRESSAVG: 295720 -16.6564 30.3923 0.884129 -8.01103 -134.862 83.57 -23.0641 -11.8647 126.365 GPRESSAVG: 295720 -13.5778 32.4102 3.46272 -20.1088 -136.681 87.4296 -22.7504 -16.8045 124.793 TIMING: 295720 CPU: 896.869, 0.00292511/step Wall: 896.869, 0.00292511/step, 0.165984 hours remaining, 205.199219 MB of memory in use. ENERGY: 295720 758.9531 1982.4582 1981.1136 115.3775 -206091.4687 17858.8022 112.2738 0.0000 34199.8212 -149082.6691 298.6755 -183282.4903 -148986.1265 299.0138 54.7777 86.1393 555974.9928 -8.3845 -8.4887 PRESSURE: 295760 -22.4472 47.5149 -15.5636 13.0667 127.126 73.7225 -38.7411 9.6285 92.7216 GPRESSURE: 295760 21.709 71.8134 34.5466 27.8493 196.416 118.223 -32.6392 11.0204 77.2693 PRESSAVG: 295760 16.6765 35.6233 -13.519 -20.6248 73.2153 120.801 -45.8766 22.4284 -60.039 GPRESSAVG: 295760 14.8193 19.527 -20.2955 -3.90952 75.245 123.632 -43.7718 18.9618 -59.5296 TIMING: 295760 CPU: 896.986, 0.00290731/step Wall: 896.986, 0.00290731/step, 0.164942 hours remaining, 205.199219 MB of memory in use. ENERGY: 295760 716.1286 2095.7314 1948.0365 109.3874 -206048.9959 17881.3138 113.7264 0.0000 34135.1106 -149049.5613 298.1104 -183184.6718 -148941.7215 299.8646 65.8000 98.4647 556076.4908 9.9509 10.1782 PRESSURE: 295800 -48.0657 -33.5908 -22.3982 -71.3546 -33.2701 -43.606 -68.403 -92.1584 33.5034 GPRESSURE: 295800 21.6502 55.256 -55.2719 -95.2033 -57.6378 -39.1195 -64.9486 -42.418 70.0061 PRESSAVG: 295800 -33.9971 -6.51353 12.0841 -41.2687 10.7844 -6.17502 -27.245 -57.5075 140.293 GPRESSAVG: 295800 -34.1298 10.7787 19.4038 -46.9381 4.33256 -18.9187 -32.7017 -50.2665 145.133 TIMING: 295800 CPU: 897.102, 0.00289804/step Wall: 897.102, 0.00289804/step, 0.164383 hours remaining, 205.199219 MB of memory in use. ENERGY: 295800 738.5448 2054.5824 1985.2184 101.0147 -206161.8774 17791.4488 120.7027 0.0000 34310.9596 -149059.4060 299.6461 -183370.3655 -148973.3608 299.1990 -15.9441 11.3395 556938.3435 39.0267 38.4451 PRESSURE: 295840 74.1199 6.65742 -18.0383 -20.0921 -175.975 0.652031 -21.974 47.2727 83.9466 GPRESSURE: 295840 71.2398 27.803 11.6141 -44.8343 -69.6551 -8.05094 11.2689 41.5494 90.0622 PRESSAVG: 295840 -17.2124 -103.439 75.114 -140.78 10.6124 -12.5325 36.6377 -19.8392 41.4953 GPRESSAVG: 295840 -14.2622 -117.35 73.844 -126.828 9.63649 -13.293 33.837 -18.5047 39.2166 TIMING: 295840 CPU: 897.219, 0.00293813/step Wall: 897.219, 0.00293813/step, 0.166625 hours remaining, 205.199219 MB of memory in use. ENERGY: 295840 763.6652 2083.5917 1973.7949 107.7312 -206041.0390 17846.7883 120.9591 0.0000 34029.5137 -149114.9947 297.1882 -183144.5084 -149019.3352 297.5306 -5.9694 30.5490 556487.6580 11.6318 11.5303 PRESSURE: 295880 -5.33854 -101.518 -142.282 -38.7951 33.1458 23.2841 -89.9774 85.6543 -33.1681 GPRESSURE: 295880 46.758 -66.8843 -124.89 -42.1436 52.5415 -30.1277 -121.85 -11.5526 10.7569 PRESSAVG: 295880 -99.0769 -104.26 -88.616 -86.7125 74.5235 -81.348 -49.982 -0.611201 -36.477 GPRESSAVG: 295880 -97.7957 -99.2487 -93.4562 -87.8246 73.267 -65.5616 -50.503 -14.8803 -35.8834 TIMING: 295880 CPU: 897.336, 0.00293152/step Wall: 897.336, 0.00293152/step, 0.166217 hours remaining, 205.199219 MB of memory in use. ENERGY: 295880 746.3049 2058.5788 2002.6085 101.5819 -206316.2958 17851.9833 107.4939 0.0000 34278.6373 -149169.1072 299.3639 -183447.7446 -149067.3029 299.2563 -1.7870 36.6855 555929.6039 -20.3435 -20.1374 PRESSURE: 295920 -20.8542 -2.48733 -146.968 33.8669 -52.6287 117.898 -78.4402 63.2371 299.817 GPRESSURE: 295920 34.3763 -24.3883 -113.654 -3.50003 22.6927 17.8686 -67.7717 102.389 276.177 PRESSAVG: 295920 -28.0218 -79.1909 -158.42 -19.985 -2.61215 135.131 -92.7834 133.206 74.2258 GPRESSAVG: 295920 -26.6917 -77.5626 -146.593 -31.6836 3.19336 123.202 -92.8154 134.119 68.8171 TIMING: 295920 CPU: 897.454, 0.00294099/step Wall: 897.454, 0.00294099/step, 0.166721 hours remaining, 205.199219 MB of memory in use. ENERGY: 295920 724.1028 2066.6490 2003.4581 120.0942 -206285.6204 17834.1452 114.0450 0.0000 34231.2850 -149191.8412 298.9503 -183423.1262 -149094.1629 299.7438 75.4446 111.0820 555933.0688 14.5306 15.1062 PRESSURE: 295960 -238.908 139.089 56.1975 174.306 92.8543 -171.865 80.5471 -228.669 -152.672 GPRESSURE: 295960 -196.906 229.397 8.59996 145.485 117.138 -208.39 160.741 -214.427 -113.094 PRESSAVG: 295960 -8.2548 32.8528 19.4329 61.5015 -27.6846 26.9392 44.7081 -34.0479 -105.394 GPRESSAVG: 295960 -12.9871 29.4249 13.1808 63.3504 -26.8652 26.528 49.1067 -19.5583 -101.437 TIMING: 295960 CPU: 897.57, 0.00289632/step Wall: 897.57, 0.00289632/step, 0.164157 hours remaining, 205.199219 MB of memory in use. ENERGY: 295960 734.5681 2088.1355 1992.0003 117.7742 -206184.3600 17824.2341 113.0264 0.0000 34218.8666 -149095.7549 298.8419 -183314.6214 -148994.3933 298.3849 -99.5753 -64.2872 556730.6605 -47.1113 -47.0963 PRESSURE: 296000 161.077 86.0424 -10.4419 162.347 250.022 -60.0377 -20.3534 -138.752 146.448 GPRESSURE: 296000 181.488 118.724 -25.5374 56.2778 323.907 -23.251 -1.54317 -138.232 172.072 PRESSAVG: 296000 -3.29681 -4.58773 -74.4825 51.571 2.43696 -15.9542 -64.7539 -84.3913 -18.9534 GPRESSAVG: 296000 -0.602207 7.07111 -78.3628 40.8077 1.59925 -6.6139 -62.6325 -94.2009 -21.5271 TIMING: 296000 CPU: 897.688, 0.00294509/step Wall: 897.688, 0.00294509/step, 0.166888 hours remaining, 205.199219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 296000 714.1980 2028.6160 1973.1608 110.1180 -206593.9565 18055.0040 117.6797 0.0000 34474.4782 -149120.7019 301.0742 -183595.1801 -149021.8301 299.3442 185.8491 225.8224 556360.1915 -6.6044 -6.8434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 296000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 296000 WRITING COORDINATES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 296000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 296040 240.974 -100.532 -118.056 -37.3834 83.0612 -26.443 -189.746 -67.154 106.271 GPRESSURE: 296040 282.82 -110.639 -84.2909 -14.2244 124.234 4.90657 -204.875 -56.6188 114.215 PRESSAVG: 296040 10.8204 55.032 -47.162 127.713 47.8889 2.18581 -81.4754 -55.4598 145.87 GPRESSAVG: 296040 10.8032 49.084 -43.9957 122.729 49.7365 -2.90609 -96.217 -52.496 143.077 TIMING: 296040 CPU: 897.871, 0.00458503/step Wall: 897.871, 0.00458502/step, 0.259767 hours remaining, 205.199219 MB of memory in use. ENERGY: 296040 757.6799 2094.9038 1959.9266 107.8943 -206563.2978 18074.3696 112.1061 0.0000 34401.3482 -149055.0694 300.4355 -183456.4177 -148957.0167 299.9628 143.4354 173.7566 556296.1675 68.1932 67.8721 PRESSURE: 296080 154.211 -89.6805 -144.684 -50.0784 -98.1086 -160.594 -271.574 -147.628 113.221 GPRESSURE: 296080 193.616 16.9517 -132.532 -80.4277 -69.7462 -126.297 -233.848 -165.964 148.572 PRESSAVG: 296080 6.2527 57.615 -124.031 111.311 -85.2635 -136.234 -222.141 -143.022 -48.7438 GPRESSAVG: 296080 8.40783 54.3737 -120.954 131.074 -91.6571 -149.258 -214.552 -128.92 -44.0383 TIMING: 296080 CPU: 897.988, 0.00291297/step Wall: 897.988, 0.00291298/step, 0.165004 hours remaining, 205.199219 MB of memory in use. ENERGY: 296080 734.5945 2116.1746 1968.7658 108.7088 -206445.5355 17952.5231 108.6410 0.0000 34320.9309 -149135.1969 299.7332 -183456.1277 -149035.1402 299.7619 56.4411 90.8137 556902.2716 -42.5849 -42.4292 PRESSURE: 296120 -30.948 -151.191 -15.4366 -113.689 -53.9697 103.072 -136.242 148.542 -185.571 GPRESSURE: 296120 -17.664 -160.027 -50.7385 -177.075 17.692 25.7638 -99.8537 91.7644 -183.007 PRESSAVG: 296120 33.9202 -141.973 -24.5344 -104.975 25.955 -49.0694 -163.562 -17.6719 68.4407 GPRESSAVG: 296120 30.5849 -141.418 -24.7605 -108.521 27.8614 -35.9896 -164.57 -32.4183 68.7461 TIMING: 296120 CPU: 898.105, 0.00293596/step Wall: 898.105, 0.00293596/step, 0.166273 hours remaining, 205.199219 MB of memory in use. ENERGY: 296120 745.9511 2085.9839 1978.6361 126.0332 -206255.0750 17829.3270 106.2566 0.0000 34255.3407 -149127.5465 299.1604 -183382.8872 -149032.2977 299.0004 -90.1630 -60.9929 557288.5202 42.7720 42.3975 PRESSURE: 296160 -128.601 26.2697 125.795 61.5925 168.77 -82.8785 24.9149 55.9845 -269.233 GPRESSURE: 296160 -77.5849 -10.3117 193.6 91.3157 177.134 -62.7709 126.609 47.7858 -211.522 PRESSAVG: 296160 -5.37252 -129.42 87.0991 -83.7275 83.4015 -42.3548 -25.3363 54.7403 -32.9568 GPRESSAVG: 296160 -2.86089 -122.476 82.9054 -90.5718 83.2136 -43.2482 -15.9247 62.8045 -34.6628 TIMING: 296160 CPU: 898.223, 0.00295919/step Wall: 898.223, 0.00295919/step, 0.167556 hours remaining, 205.199219 MB of memory in use. ENERGY: 296160 706.0939 2105.5154 1974.3364 123.6711 -206222.6194 17841.5358 106.5254 0.0000 34242.3097 -149122.6317 299.0466 -183364.9415 -149022.5647 299.1355 -76.3547 -37.3240 556647.1592 15.0241 15.2300 PRESSURE: 296200 -217.81 -68.4876 192.303 -27.5688 82.1301 -97.1766 157.331 73.377 -219.721 GPRESSURE: 296200 -130.713 -14.9854 120.154 64.535 75.2886 -141.219 207.792 40.9228 -199.83 PRESSAVG: 296200 -106.161 54.401 135.129 89.9734 86.8967 -109.511 63.5598 52.736 -80.0773 GPRESSAVG: 296200 -106.899 52.6521 142.951 84.2604 91.2183 -116.541 55.2228 52.3515 -84.1625 TIMING: 296200 CPU: 898.34, 0.00292128/step Wall: 898.34, 0.00292128/step, 0.165377 hours remaining, 205.199219 MB of memory in use. ENERGY: 296200 735.0704 2031.6601 1971.7882 125.7543 -205947.0250 17729.9965 113.3722 0.0000 34248.5146 -148990.8688 299.1008 -183239.3834 -148902.9256 299.2831 -118.4668 -85.0847 557385.2083 -33.1138 -33.2809 PRESSURE: 296240 -69.365 -101.79 88.6315 -71.0577 -121.523 -62.4778 184.074 71.7416 -265.553 GPRESSURE: 296240 -36.5263 -87.0268 155.937 -22.162 -94.1544 -65.1764 155.491 104.517 -222.275 PRESSAVG: 296240 89.5379 -123.861 60.2679 -85.8439 -24.9334 -142.539 96.5853 12.2537 -169.039 GPRESSAVG: 296240 87.3347 -132.679 52.1845 -71.7324 -26.7168 -138.893 93.9526 6.58117 -165.176 TIMING: 296240 CPU: 898.456, 0.00289543/step Wall: 898.456, 0.00289543/step, 0.163881 hours remaining, 205.199219 MB of memory in use. ENERGY: 296240 715.5885 2100.7846 1974.0609 107.4315 -205957.9372 17669.0133 119.0044 0.0000 34243.8591 -149028.1950 299.0601 -183272.0541 -148931.9651 299.2145 -152.1469 -117.6518 557088.6364 -34.8114 -34.8528 PRESSURE: 296280 126.308 -120.086 -91.9181 -98.3839 -173.299 -165.296 87.8823 -34.1291 -78.6391 GPRESSURE: 296280 107.176 -49.2881 -26.8335 -147.745 -66.4283 -106.698 86.916 -76.4184 -63.5851 PRESSAVG: 296280 68.4678 -22.8148 -90.6288 1.43696 -99.9879 -101.06 49.5894 22.5267 -23.2195 GPRESSAVG: 296280 70.6652 -14.7677 -98.5214 -6.59663 -105.4 -85.3678 62.152 20.7229 -21.8737 TIMING: 296280 CPU: 898.571, 0.00288209/step Wall: 898.571, 0.00288209/step, 0.163094 hours remaining, 205.199219 MB of memory in use. ENERGY: 296280 712.8122 2113.7777 1984.9176 108.7088 -205988.1313 17729.0364 116.8443 0.0000 34143.4871 -149078.5472 298.1836 -183222.0343 -148983.2619 299.4349 -41.8767 -7.6126 557399.6419 -18.2465 -18.8696 LDB: ============= START OF LOAD BALANCING ============== 901.98 LDB: ============== END OF LOAD BALANCING =============== 901.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 901.981 PRESSURE: 296320 188.67 33.7361 -3.37875 81.2566 -119.311 -31.9507 163.762 -18.5074 -205.079 GPRESSURE: 296320 188.85 71.2712 -10.1699 129.715 -111.738 -15.3437 127.049 -12.9703 -132.734 PRESSAVG: 296320 135.425 -82.8055 -100.236 -45.2096 -84.2176 42.3587 70.8233 135.784 -55.9817 GPRESSAVG: 296320 131.508 -84.4594 -104.373 -41.9426 -84.3747 39.4159 68.2826 135.726 -52.227 TIMING: 296320 CPU: 898.689, 0.00293377/step Wall: 898.689, 0.00293376/step, 0.165986 hours remaining, 206.742188 MB of memory in use. ENERGY: 296320 752.0132 2103.2400 1979.5446 110.3951 -206424.4669 18050.6082 113.0426 0.0000 34318.0722 -148997.5510 299.7083 -183315.6232 -148896.9103 299.3851 -45.2400 -18.5406 557967.5656 -1.5914 -1.6979 PRESSURE: 296360 297.235 -7.6014 -161.151 5.49026 -4.7723 87.7422 -71.1696 -60.4174 91.0065 GPRESSURE: 296360 333.134 -8.9894 -91.2111 25.3993 56.923 -2.86968 -69.2879 -135.93 99.2684 PRESSAVG: 296360 153.027 -19.5445 -146.086 5.48586 -147.586 83.9137 -14.8996 11.0921 -44.4596 GPRESSAVG: 296360 159.025 -23.6995 -138.704 2.82482 -147.029 77.5227 -14.6406 6.34941 -51.1108 TIMING: 296360 CPU: 898.805, 0.00291474/step Wall: 898.805, 0.00291474/step, 0.164877 hours remaining, 206.945312 MB of memory in use. ENERGY: 296360 745.9193 2047.3847 2002.6224 105.3256 -206542.4163 18076.5328 108.2791 0.0000 34425.1158 -149031.2364 300.6431 -183456.3523 -148928.5534 300.1273 127.8232 163.1086 558007.7900 -13.0065 -13.0380 LDB: ============= START OF LOAD BALANCING ============== 902.273 LDB: Largest compute 4827 load 0.028875 is 24.5% of average load 0.117761 LDB: Average compute 0.001714 is 1.5% of average load 0.117761 LDB: TIME 902.276 LOAD: AVG 0.117761 MAX 0.162235 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.945 MB LDB: TIME 902.276 LOAD: AVG 0.117761 MAX 0.162235 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.984 MB LDB: TIME 902.276 LOAD: AVG 0.117761 MAX 0.162235 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 902.278 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 902.282 PRESSURE: 296400 -202.21 -9.72206 -80.9375 -44.1796 -274.604 280.617 -24.3547 90.2889 82.6615 GPRESSURE: 296400 -161.011 46.1128 -6.65553 -147.972 -203.15 293.372 -130.581 36.9906 58.6774 PRESSAVG: 296400 63.2112 -24.9899 -120.215 -34.8827 -57.2362 168.797 -55.3326 -29.9505 82.9277 GPRESSAVG: 296400 56.3438 -23.7525 -109.884 -41.1035 -48.311 166.828 -57.9218 -24.8697 80.7915 TIMING: 296400 CPU: 898.931, 0.00313831/step Wall: 898.931, 0.0031383/step, 0.177489 hours remaining, 208.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 296400 751.4859 2111.8993 1981.9737 110.0174 -206404.6525 17956.7495 111.0081 0.0000 34375.3589 -149006.1597 300.2086 -183381.5187 -148908.4169 299.5436 -131.3843 -101.8278 558275.7593 29.6342 29.6081 PRESSURE: 296440 33.211 62.2807 -86.6405 -9.99446 -156.448 289.678 23.2632 246.089 24.0666 GPRESSURE: 296440 46.9558 83.0631 -59.905 26.5663 -142.898 225.982 25.2372 225.743 93.5281 PRESSAVG: 296440 -55.884 -32.084 -114.652 -84.8933 -17.6252 141.726 -33.5355 32.1516 1.6797 GPRESSAVG: 296440 -53.9242 -30.3216 -108.739 -78.3657 -23.9779 146.474 -44.3099 28.0289 5.45188 TIMING: 296440 CPU: 899.048, 0.00291798/step Wall: 899.048, 0.00291798/step, 0.164996 hours remaining, 208.445312 MB of memory in use. ENERGY: 296440 741.6083 2035.2628 1986.8478 107.5649 -206067.7524 17796.3697 105.6510 0.0000 34291.6732 -149002.7747 299.4777 -183294.4479 -148900.8575 298.7754 -33.0569 -0.8046 558945.9392 -23.9431 -24.1501 PRESSURE: 296480 81.7391 27.034 -95.2136 -39.2222 156.828 61.9218 21.3276 216.729 -165.48 GPRESSURE: 296480 108.709 -45.7557 3.97781 41.6388 207.341 76.4141 -94.8809 190.201 -140.86 PRESSAVG: 296480 171.382 13.6737 -60.9935 -57.0819 -72.1877 86.0241 62.9995 163.787 -97.8931 GPRESSAVG: 296480 170.335 8.81192 -61.0518 -60.1094 -75.3078 67.1568 67.8691 171.886 -93.9699 TIMING: 296480 CPU: 899.166, 0.00296116/step Wall: 899.166, 0.00296116/step, 0.167404 hours remaining, 208.445312 MB of memory in use. ENERGY: 296480 761.5678 2091.8214 1981.4628 121.5701 -206333.0026 17995.8983 108.4645 0.0000 34240.4042 -149031.8135 299.0300 -183272.2177 -148934.3638 299.3455 24.3623 58.3964 558625.6062 0.4338 0.3523 PRESSURE: 296520 21.84 118.883 -144.343 35.9239 4.36062 -85.7034 -53.4599 150.751 -90.9962 GPRESSURE: 296520 54.188 75.5369 -80.5487 82.8606 27.158 -105.257 -137.626 139.016 -45.5846 PRESSAVG: 296520 67.0566 66.9502 -45.4983 -13.2812 -7.39352 3.50281 60.4376 209.658 -167.832 GPRESSAVG: 296520 69.9604 76.2122 -64.8437 -14.3965 -8.05242 18.1175 68.9302 198.852 -171.387 TIMING: 296520 CPU: 899.282, 0.00290783/step Wall: 899.282, 0.00290783/step, 0.164357 hours remaining, 208.445312 MB of memory in use. ENERGY: 296520 722.6307 2073.0021 2020.5695 104.5208 -206545.4760 18079.0700 114.0525 0.0000 34356.1176 -149075.5128 300.0405 -183431.6304 -148974.7847 298.6847 -21.5985 11.9205 558358.8667 -36.0562 -36.4931 PRESSURE: 296560 -5.41214 93.9981 -151.09 37.1681 -7.90329 -126.675 -101.969 53.7959 -242.171 GPRESSURE: 296560 40.892 64.7075 -152.404 -44.5874 19.1326 -164.636 -134.288 116.085 -215.344 PRESSAVG: 296560 92.9723 107.538 -111.158 41.4825 118.532 -130.833 -47.6444 81.688 -114.02 GPRESSAVG: 296560 92.9403 99.9171 -99.8053 33.3276 119.86 -138.007 -51.7208 88.6702 -114.977 TIMING: 296560 CPU: 899.399, 0.00291869/step Wall: 899.399, 0.00291869/step, 0.164939 hours remaining, 208.445312 MB of memory in use. ENERGY: 296560 760.8768 2081.8864 1994.5341 122.7807 -206537.7273 18034.2058 114.6637 0.0000 34182.8887 -149245.8912 298.5277 -183428.7799 -149150.6871 299.4598 -85.1621 -51.7731 557834.9991 32.4947 32.6077 PRESSURE: 296600 201.964 113.608 57.5916 59.698 -52.8899 -275.177 130.599 -231.12 128.172 GPRESSURE: 296600 147.155 16.2725 102.713 59.6244 22.1166 -358.335 10.8883 -206.875 209.324 PRESSAVG: 296600 57.533 62.5679 -114.621 7.1254 -64.6643 -135.358 -36.2839 -11.4624 -96.6008 GPRESSAVG: 296600 55.9918 66.0828 -115.816 11.9111 -58.7165 -127.052 -43.837 -12.8136 -101.868 TIMING: 296600 CPU: 899.515, 0.00288599/step Wall: 899.515, 0.00288599/step, 0.163058 hours remaining, 208.445312 MB of memory in use. ENERGY: 296600 770.1650 2022.9584 2001.7776 121.6894 -206745.2564 18178.9091 120.4832 0.0000 34306.7610 -149222.5126 299.6095 -183529.2736 -149126.4531 299.1289 92.4152 126.1986 556495.5097 -34.5774 -34.8644 PRESSURE: 296640 -49.8767 57.2017 -143.05 80.8655 -19.0153 -1.12269 -93.2087 -12.1247 -78.3089 GPRESSURE: 296640 -83.9276 129.555 -168.174 42.0166 82.0035 -64.0042 -37.1449 93.3434 -56.7572 PRESSAVG: 296640 -12.4904 167.783 -97.5102 149.057 -96.4595 -122.887 -40.9214 -121.411 -21.3389 GPRESSAVG: 296640 -13.9118 163.679 -103.198 157.501 -102.067 -136.755 -30.7582 -110.358 -14.4268 TIMING: 296640 CPU: 899.629, 0.00287389/step Wall: 899.629, 0.00287389/step, 0.162343 hours remaining, 208.445312 MB of memory in use. ENERGY: 296640 733.4543 2068.6541 2015.0115 118.1935 -206495.9052 17930.7636 120.7358 0.0000 34197.7436 -149311.3488 298.6574 -183509.0924 -149212.7927 298.6779 -49.0670 -19.5605 557337.6777 -43.4296 -43.4687 PRESSURE: 296680 249.065 -234.38 -72.1889 -183.07 44.5507 -132.449 -33.6068 -234.504 -69.9012 GPRESSURE: 296680 265.822 -146.961 -27.5329 -171.268 89.9667 -40.208 -1.9135 -263.288 -45.2891 PRESSAVG: 296680 -23.3255 -12.1155 -85.2017 23.7391 101.525 -41.8546 -35.3515 -108.434 43.1407 GPRESSAVG: 296680 -24.7374 -25.178 -81.3486 34.2948 104.277 -36.3124 -40.2733 -112.707 42.1383 TIMING: 296680 CPU: 899.746, 0.00292053/step Wall: 899.746, 0.00292053/step, 0.164945 hours remaining, 208.445312 MB of memory in use. ENERGY: 296680 736.5971 2070.3584 2008.7741 115.7437 -206716.3479 18246.5885 113.3314 0.0000 34185.7289 -149239.2259 298.5525 -183424.9548 -149137.5402 299.3790 74.5715 103.4999 557114.6614 40.4467 40.5592 PRESSURE: 296720 -100.599 19.3596 -47.0913 77.0695 -53.7454 225.025 -63.0944 101.553 -220.091 GPRESSURE: 296720 -67.2377 -55.6758 9.85858 179.188 23.0439 211.759 -24.2672 168.223 -240.737 PRESSAVG: 296720 101.479 -113.012 0.291226 -52.7464 58.1434 104.15 8.89928 -15.3354 -17.5939 GPRESSAVG: 296720 105.857 -99.506 10.3116 -65.4968 59.2318 107.61 8.81777 -18.9018 -22.3398 TIMING: 296720 CPU: 899.863, 0.00291419/step Wall: 899.863, 0.00291419/step, 0.164555 hours remaining, 208.445312 MB of memory in use. ENERGY: 296720 715.2433 2110.3044 1978.3272 98.4898 -206045.4319 17776.0633 110.4205 0.0000 34082.1048 -149174.4786 297.6475 -183256.5835 -149081.0234 298.1798 -124.8119 -94.9768 558643.9303 47.3428 47.5831 PRESSURE: 296760 -22.9012 -102.279 -58.2594 -34.7694 -53.5158 -39.4311 -131.565 -121.978 109.143 GPRESSURE: 296760 24.1819 -96.5745 -98.5046 -20.0756 -68.6669 -6.348 -226.199 -137.381 163.216 PRESSAVG: 296760 -73.576 18.3679 -16.9188 81.4513 10.9901 99.1233 -46.9333 0.952049 -14.1927 GPRESSAVG: 296760 -73.7078 23.3764 -27.6085 85.4121 9.68515 99.8988 -40.7098 3.7912 -13.5354 TIMING: 296760 CPU: 899.981, 0.00295397/step Wall: 899.981, 0.00295397/step, 0.166768 hours remaining, 208.445312 MB of memory in use. ENERGY: 296760 718.5486 2109.4638 1997.7684 115.6043 -206353.2151 17752.3811 113.9169 0.0000 34397.8428 -149147.6893 300.4049 -183545.5320 -149050.6768 298.6343 10.9085 39.5770 557317.1082 -25.5929 -25.8527 PRESSURE: 296800 32.3605 82.7027 264.689 146.45 -180.756 153.46 100.47 151.945 -166.223 GPRESSURE: 296800 16.0418 53.5196 179.329 155.46 -101.959 203.425 192.098 91.1757 -143.904 PRESSAVG: 296800 35.0321 -38.549 118.931 25.4091 -30.3444 17.2801 -26.1664 -22.5074 3.63003 GPRESSAVG: 296800 34.6719 -40.6793 121.583 22.9839 -36.2285 19.0031 -24.8966 -33.334 8.80706 TIMING: 296800 CPU: 900.097, 0.00291077/step Wall: 900.097, 0.00291077/step, 0.164297 hours remaining, 208.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 296800 720.5126 2064.8289 1982.6346 102.5530 -206206.6080 17781.3164 116.5613 0.0000 34255.5240 -149182.6771 299.1620 -183438.2011 -149081.4663 299.2626 -104.8728 -76.6071 557753.7023 2.7726 2.4168 PRESSURE: 296840 44.6073 161.04 -204.45 193.022 54.434 13.8026 -315.722 -56.2132 -217.813 GPRESSURE: 296840 59.729 234.613 -195.355 114.903 100.031 -8.63076 -299.859 -31.2668 -187.244 PRESSAVG: 296840 29.2815 -50.004 71.9296 -3.82154 12.6889 50.19 -58.1563 18.864 -62.7921 GPRESSAVG: 296840 24.0857 -46.4123 64.1423 -15.9135 21.4141 50.8673 -57.9803 29.271 -67.1846 TIMING: 296840 CPU: 900.214, 0.00291021/step Wall: 900.214, 0.00291021/step, 0.164233 hours remaining, 208.445312 MB of memory in use. ENERGY: 296840 726.5793 2105.8106 1988.1603 117.4618 -206346.6740 17841.1441 111.8482 0.0000 34269.7661 -149185.9036 299.2864 -183455.6698 -149097.4005 299.4306 -39.5906 -9.1614 557495.3817 -6.9405 -7.2283 PRESSURE: 296880 -448.524 -119.768 -24.2164 -117.019 44.4037 121.895 -150.685 -1.61388 -17.5565 GPRESSURE: 296880 -357.048 -136.045 -67.2609 -155.613 57.0536 109.925 -19.7199 7.7109 -24.4518 PRESSAVG: 296880 -83.5676 -15.9141 -72.239 -0.63287 4.00827 29.3577 -205.362 -74.8297 155.584 GPRESSAVG: 296880 -78.4886 -12.8611 -69.6144 16.3909 -1.81569 30.2335 -204.513 -73.4701 157.049 TIMING: 296880 CPU: 900.331, 0.00293872/step Wall: 900.331, 0.00293872/step, 0.165809 hours remaining, 208.445312 MB of memory in use. ENERGY: 296880 781.4217 2067.7209 1970.2622 113.6721 -206034.4482 17693.5590 118.9731 0.0000 34066.0749 -149222.7642 297.5075 -183288.8391 -149136.4669 299.1505 -140.5588 -108.1488 557363.7333 25.3415 25.5816 PRESSURE: 296920 -151.069 -14.7581 226.434 -48.1498 -60.9731 187.961 106.178 123.282 -293.33 GPRESSURE: 296920 -104.351 -33.2887 170.929 -23.8968 -60.7247 129.703 105.531 136.096 -244.549 PRESSAVG: 296920 -185.263 -93.8465 116.409 -105.046 162.102 83.1948 5.87029 -22.7775 39.0866 GPRESSAVG: 296920 -188.215 -96.7685 116.594 -114.107 168.551 75.6309 7.25011 -24.1511 36.2586 TIMING: 296920 CPU: 900.448, 0.00292476/step Wall: 900.448, 0.00292476/step, 0.164989 hours remaining, 208.496094 MB of memory in use. ENERGY: 296920 750.0951 2089.0870 1967.6203 123.3052 -206037.8143 17551.4613 119.1133 0.0000 34339.9224 -149097.2097 299.8991 -183437.1321 -149002.1299 299.8830 -168.4575 -136.5413 557607.2632 5.3084 5.5314 PRESSURE: 296960 -68.5119 21.264 -177.368 -76.5017 194.471 88.2043 -240.891 63.4198 92.8042 GPRESSURE: 296960 -28.7603 26.6587 -207.673 -90.2977 157.37 94.4127 -198.185 126.707 192.11 PRESSAVG: 296960 -108.138 7.21206 4.90834 -68.8648 193.415 55.8712 -83.7748 11.585 -29.9158 GPRESSAVG: 296960 -101.99 5.44829 12.7471 -65.7192 189.747 60.695 -91.7612 6.88046 -31.5576 TIMING: 296960 CPU: 900.564, 0.00288186/step Wall: 900.564, 0.00288186/step, 0.162537 hours remaining, 208.496094 MB of memory in use. ENERGY: 296960 716.5560 2111.0462 2016.6049 109.2230 -206338.2602 18002.3310 121.5321 0.0000 34152.0142 -149108.9529 298.2580 -183260.9671 -149013.0917 298.3952 72.9209 106.9068 556435.1743 18.4537 18.7328 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 297000 WRITING COORDINATES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 297000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 297000 -300.626 183.63 -39.7348 54.884 -102.044 8.64199 -9.73427 60.9458 144.908 GPRESSURE: 297000 -277.178 195.648 3.61639 46.8514 -36.0643 8.35228 -44.0459 9.45373 144.628 PRESSAVG: 297000 -130.865 64.8595 43.4318 -51.3141 22.6476 69.6926 10.8462 98.668 104.653 GPRESSAVG: 297000 -130.709 73.2824 41.9529 -59.3493 21.9612 69.4822 10.7581 105.082 104.011 TIMING: 297000 CPU: 900.713, 0.00373622/step Wall: 900.713, 0.00373622/step, 0.210681 hours remaining, 208.496094 MB of memory in use. ENERGY: 297000 765.5581 2030.0788 1981.7777 125.5690 -206093.4020 17719.1243 116.9379 0.0000 34249.5622 -149104.7940 299.1099 -183354.3562 -149007.0424 299.0113 -85.9204 -56.2047 555648.5307 -1.1881 -1.5790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 297000 PRESSURE: 297040 213.411 71.7683 -164.72 -54.9405 -124.705 -180.686 -59.0679 -171.842 -291.446 GPRESSURE: 297040 257.549 153.47 -181.601 -0.932004 -131.348 -168.853 -79.3883 -198.674 -225.8 PRESSAVG: 297040 -15.9657 196.692 -47.8758 72.6411 29.0081 -104.792 29.2449 -59.1395 -31.0222 GPRESSAVG: 297040 -24.0157 193.734 -53.3766 82.8661 29.3399 -99.7639 35.7346 -63.3175 -23.1342 TIMING: 297040 CPU: 900.831, 0.00295433/step Wall: 900.831, 0.00295433/step, 0.166558 hours remaining, 208.496094 MB of memory in use. ENERGY: 297040 709.1910 2143.9568 1955.0490 114.1656 -206136.1862 17708.0621 114.1415 0.0000 34315.0832 -149076.5371 299.6822 -183391.6203 -148977.0132 299.3636 -67.5802 -33.1998 556263.8190 -5.9933 -5.9366 PRESSURE: 297080 -47.8038 -41.8059 -136.396 -67.0759 -81.9525 -50.7309 -16.9194 5.79376 -220.105 GPRESSURE: 297080 -3.86662 -68.8654 -180.865 -126.728 -24.1309 -5.84371 -10.9454 8.40922 -216.638 PRESSAVG: 297080 81.5341 58.7098 -167.657 -18.5919 -142.012 -89.3323 -59.6597 -54.8393 29.015 GPRESSAVG: 297080 88.5089 62.5589 -159.311 -22.5917 -142.746 -83.7417 -73.9507 -54.726 23.5391 TIMING: 297080 CPU: 900.947, 0.00288091/step Wall: 900.947, 0.00288092/step, 0.162388 hours remaining, 208.496094 MB of memory in use. ENERGY: 297080 714.8947 2088.5040 1990.1193 120.8175 -206132.0996 17791.2173 112.9885 0.0000 34273.9938 -149039.5647 299.3233 -183313.5584 -148936.1889 298.9860 -116.6206 -81.5452 556747.5500 -10.4877 -10.2326 PRESSURE: 297120 -209.227 91.8475 -276.62 115.117 -254.479 -96.7138 -100.59 -70.3592 -118.518 GPRESSURE: 297120 -226.155 168.114 -319.398 79.6652 -153.943 -90.243 -12.9607 -106.452 -86.2389 PRESSAVG: 297120 19.8939 -43.8941 -230.355 -37.2852 21.754 -71.5034 -87.3477 -32.7919 -42.1494 GPRESSAVG: 297120 16.8997 -46.4798 -231.813 -35.4951 23.6032 -82.7144 -76.0993 -27.3967 -40.8769 TIMING: 297120 CPU: 901.062, 0.00288603/step Wall: 901.062, 0.00288603/step, 0.162644 hours remaining, 208.496094 MB of memory in use. ENERGY: 297120 749.5136 2101.1316 2013.0519 125.7017 -206204.1111 17611.6171 113.4935 0.0000 34377.9474 -149111.6541 300.2312 -183489.6015 -149006.8788 300.1827 -194.0748 -155.4456 556576.2544 -0.1672 -0.1247 PRESSURE: 297160 -134.481 -107.935 -239.414 -45.1616 -312.005 -201.632 -47.8579 -163.856 -355.455 GPRESSURE: 297160 -105.3 -193.686 -243.189 -62.6639 -234.405 -156.716 -51.8652 -227.598 -346.746 PRESSAVG: 297160 -164.646 43.4079 -199.92 83.3062 -4.38176 -197.191 -2.08772 -161.504 88.0911 GPRESSAVG: 297160 -166.125 48.7552 -205.863 71.622 -2.89005 -203.275 -1.06023 -169.092 88.5486 TIMING: 297160 CPU: 901.178, 0.00290011/step Wall: 901.178, 0.00290011/step, 0.163405 hours remaining, 208.496094 MB of memory in use. ENERGY: 297160 772.2587 2103.6585 1981.9914 116.1330 -206217.3531 17437.5071 109.4496 0.0000 34542.3048 -149154.0499 301.6665 -183696.3547 -149050.8405 300.2761 -267.3134 -228.8170 556344.2572 -26.9789 -26.8222 PRESSURE: 297200 45.7944 -70.4392 115.2 -26.9873 112.339 -71.7356 235.518 -92.488 182.419 GPRESSURE: 297200 46.6469 -52.1405 99.4259 -14.2262 190.334 -91.2532 234.862 -86.9759 209.638 PRESSAVG: 297200 56.7981 -88.2385 -136.505 -30.2446 57.7455 -99.1174 19.6989 -94.0976 -29.5122 GPRESSAVG: 297200 53.0581 -92.53 -136.663 -19.099 56.7619 -93.7901 20.8565 -94.1903 -26.3081 TIMING: 297200 CPU: 901.293, 0.00287324/step Wall: 901.293, 0.00287324/step, 0.161859 hours remaining, 208.496094 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: 297200 745.0567 2098.5392 1982.4625 113.8475 -206581.3016 18068.6651 112.5863 0.0000 34314.1863 -149145.9580 299.6743 -183460.1443 -149043.9833 299.9423 113.5176 148.8730 555598.0103 28.3438 27.8373 PRESSURE: 297240 2.04973 39.7395 -122.914 75.2642 -216.834 282.109 -136.757 242.337 172.297 GPRESSURE: 297240 81.9844 -2.42593 -122.888 43.0884 -164.614 140.818 -17.8984 342.174 139.477 PRESSAVG: 297240 36.3407 50.1903 6.10305 96.7058 67.3144 128.755 41.8602 87.6683 47.1497 GPRESSAVG: 297240 46.7913 39.5554 6.13072 100.837 58.1019 126.422 42.4578 87.1432 43.7419 TIMING: 297240 CPU: 901.409, 0.00290753/step Wall: 901.409, 0.00290753/step, 0.163758 hours remaining, 208.496094 MB of memory in use. ENERGY: 297240 726.4194 2040.9626 2019.3066 123.7162 -206173.2713 17771.8221 117.3757 0.0000 34338.9961 -149034.6727 299.8910 -183373.6688 -148946.0609 299.7920 -14.1624 18.9494 556599.9261 50.2683 49.5451 PRESSURE: 297280 429.064 -172.814 22.229 -188.075 -65.9602 146.027 -96.8942 56.0689 229.058 GPRESSURE: 297280 418.829 -149.549 86.9835 -143.787 -40.4358 176.852 -207.502 44.4612 322.487 PRESSAVG: 297280 31.3173 -27.7627 -70.8512 -17.2746 -56.5835 76.5242 -137.83 14.8028 -55.1075 GPRESSAVG: 297280 26.0277 -20.5996 -55.0906 -21.2852 -46.1098 77.6712 -150.554 15.203 -59.5148 TIMING: 297280 CPU: 901.526, 0.00292127/step Wall: 901.526, 0.00292127/step, 0.1645 hours remaining, 208.496094 MB of memory in use. ENERGY: 297280 729.5986 2092.6286 1987.6750 114.4570 -206331.5640 17943.3777 103.9978 0.0000 34324.6296 -149035.1997 299.7655 -183359.8293 -148935.5711 299.0796 197.3872 233.6267 555677.5436 -26.7912 -26.5323 PRESSURE: 297320 -160.79 18.7676 -17.6165 -0.00696603 30.6798 254.367 -189.598 106.575 117.369 GPRESSURE: 297320 -97.6322 10.7572 40.2418 -7.22378 1.00544 343.761 -165.466 152.251 177.561 PRESSAVG: 297320 184.895 -50.0994 109.359 -70.314 -159.004 210.151 -41.8193 104.793 150.793 GPRESSAVG: 297320 186.846 -50.8338 100.563 -64.89 -167.45 213.551 -35.1877 107.072 157.387 TIMING: 297320 CPU: 901.644, 0.00293882/step Wall: 901.644, 0.00293882/step, 0.165456 hours remaining, 208.496094 MB of memory in use. ENERGY: 297320 780.7170 2075.1581 1971.1627 125.9604 -206168.9412 17836.5948 112.9339 0.0000 34213.3037 -149053.1107 298.7933 -183266.4144 -148961.5976 299.3101 -4.2469 26.9780 557107.7297 58.8946 58.9276 PRESSURE: 297360 225.132 310.439 4.90371 247.311 -99.0355 130.671 -135.37 57.0082 80.4806 GPRESSURE: 297360 235.557 242.026 57.395 294.289 -88.8141 157.159 -119.421 46.582 155.749 PRESSAVG: 297360 32.5153 130.157 70.1131 79.9261 -185.688 94.0164 -88.3644 -35.4603 32.8512 GPRESSAVG: 297360 31.0473 122.738 61.9754 72.5345 -182.638 94.9225 -79.3747 -37.7904 31.0372 TIMING: 297360 CPU: 901.761, 0.00294407/step Wall: 901.761, 0.00294407/step, 0.165719 hours remaining, 208.496094 MB of memory in use. ENERGY: 297360 715.9488 2083.5086 1984.3909 113.8051 -206119.9183 17908.5064 123.8058 0.0000 34091.7734 -149098.1793 297.7319 -183189.9527 -149011.3384 298.9030 68.8591 100.8307 556751.6643 -40.1070 -40.1845 PRESSURE: 297400 7.4003 180.317 74.9609 179.036 -44.1745 102.171 -22.522 169.727 -127.885 GPRESSURE: 297400 54.9235 121.451 92.0763 161.657 -6.25162 125.374 -24.1995 122.347 -106.747 PRESSAVG: 297400 50.4082 79.6718 133.189 44.1555 62.1632 230.003 17.9405 224.762 -68.1709 GPRESSAVG: 297400 46.9963 80.2951 138.321 47.5019 61.9148 225.339 2.0317 226.318 -65.6027 TIMING: 297400 CPU: 901.879, 0.00292985/step Wall: 901.879, 0.00292985/step, 0.164886 hours remaining, 208.496094 MB of memory in use. ENERGY: 297400 737.3680 2094.0479 1989.2744 107.7119 -206445.4600 17854.6612 118.7359 0.0000 34375.4378 -149168.2230 300.2092 -183543.6607 -149067.2954 298.7840 -54.8865 -19.3582 556346.9751 14.8002 14.4361 PRESSURE: 297440 26.5092 136.399 -59.1047 204.416 110.742 -49.6008 -159.02 112.931 -35.9362 GPRESSURE: 297440 100.825 104.191 -34.9901 168.052 118.241 -59.9087 -167.7 137.909 -11.483 PRESSAVG: 297440 59.1327 34.2415 -44.5945 67.8991 -15.9813 -47.201 -147.251 79.9164 -3.92896 GPRESSAVG: 297440 61.6635 32.6874 -55.2284 59.3068 -16.213 -46.027 -130.098 74.7624 -6.10111 TIMING: 297440 CPU: 901.996, 0.00293297/step Wall: 901.996, 0.00293297/step, 0.165028 hours remaining, 208.496094 MB of memory in use. ENERGY: 297440 745.4452 2116.0352 1990.3552 114.7689 -206328.6995 17834.8637 117.4723 0.0000 34168.2805 -149241.4785 298.4001 -183409.7590 -149138.4176 298.9293 33.7715 69.1942 555864.6912 13.0742 13.1165 PRESSURE: 297480 -121.148 -218.279 -45.5289 -97.819 4.61726 -223.152 -94.6091 -26.1676 -20.2131 GPRESSURE: 297480 -61.3895 -249.516 -56.331 -113.824 47.684 -143.468 -108.946 -77.4658 -25.2668 PRESSAVG: 297480 37.2112 -92.2601 50.4524 12.3912 -41.0564 -122.284 -19.4581 59.9551 25.1109 GPRESSAVG: 297480 41.7495 -87.7528 59.0474 30.3826 -44.3781 -118.278 -34.8514 63.8565 22.5586 TIMING: 297480 CPU: 902.114, 0.00294609/step Wall: 902.114, 0.00294609/step, 0.165734 hours remaining, 208.496094 MB of memory in use. ENERGY: 297480 757.0187 2145.7013 1990.0103 120.3185 -205995.2854 17544.7646 111.5087 0.0000 34087.7027 -149238.2606 297.6964 -183325.9633 -149143.8092 298.4829 -45.5813 -12.9908 556364.1863 7.0885 6.6433 PRESSURE: 297520 126.91 38.5544 -56.8207 89.4318 16.7894 -111.056 -61.3891 -15.4046 127.796 GPRESSURE: 297520 195.318 -3.70027 -104.958 55.5207 53.935 -101.334 -3.67788 31.7116 125.909 PRESSAVG: 297520 13.4466 -111.888 57.9508 -23.2574 -7.82093 -55.912 37.6402 89.5377 -30.5495 GPRESSAVG: 297520 7.46354 -110.846 64.4022 -37.1638 -2.98373 -53.3788 39.4199 91.5352 -29.9538 TIMING: 297520 CPU: 902.231, 0.00292204/step Wall: 902.231, 0.00292204/step, 0.164348 hours remaining, 208.496094 MB of memory in use. ENERGY: 297520 715.4291 2064.9997 1995.7650 104.3644 -206198.5956 17872.7254 118.7418 0.0000 34019.1721 -149307.3982 297.0979 -183326.5702 -149209.9336 297.9465 90.4983 125.0541 555962.8156 -8.3079 -8.4913 PRESSURE: 297560 -103.939 140.197 -133.491 110.335 -346.019 60.1282 -62.0925 116.892 106.864 GPRESSURE: 297560 -14.3686 149.381 -236.802 75.8272 -327.503 80.4961 -27.1614 154.923 93.5382 PRESSAVG: 297560 -17.2056 65.0709 -108.897 78.1344 -126.468 25.5827 -67.9232 104.805 -5.61095 GPRESSAVG: 297560 -18.4963 61.2851 -111.869 76.2347 -125.123 9.63812 -64.5896 112.179 -4.20221 TIMING: 297560 CPU: 902.347, 0.00292152/step Wall: 902.347, 0.00292152/step, 0.164287 hours remaining, 208.496094 MB of memory in use. ENERGY: 297560 731.6440 2043.2984 1992.1933 127.4632 -206187.1526 17814.7776 115.8240 0.0000 34137.8054 -149224.1466 298.1339 -183361.9520 -149124.3545 298.4990 -114.3648 -82.7779 556882.5391 -49.7616 -49.2738 PRESSURE: 297600 57.6364 103.601 -12.5661 13.6716 108.579 208.447 40.8286 113.359 -90.0883 GPRESSURE: 297600 98.0637 -35.671 -34.5 85.8091 188.418 347.74 41.8962 97.6089 -92.1171 PRESSAVG: 297600 -94.4551 -14.7541 -146.353 -93.1972 -10.7358 93.9802 -68.6509 67.7394 94.9621 GPRESSAVG: 297600 -94.2981 -10.6727 -155.354 -86.8495 -16.6637 96.4204 -64.355 67.7842 100.245 TIMING: 297600 CPU: 902.464, 0.00291383/step Wall: 902.464, 0.00291383/step, 0.163822 hours remaining, 208.496094 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: 297600 773.6104 2071.9031 2006.8004 117.2451 -206543.7496 18002.8528 109.1145 0.0000 34201.5210 -149260.7023 298.6904 -183462.2233 -149166.0679 298.5161 25.3757 64.7882 556506.6947 -3.4096 -3.5723 PRESSURE: 297640 53.1222 -62.7513 -59.492 -113.929 71.6167 46.0067 -82.1622 -75.3993 21.2077 GPRESSURE: 297640 80.9734 -38.0423 -29.8535 -132.992 135.301 -24.8562 -57.8734 -4.03328 30.2739 PRESSAVG: 297640 56.6003 57.9509 -131.079 -9.65771 18.9508 123.935 -104.543 25.0799 -51.978 GPRESSAVG: 297640 52.8501 64.1292 -116.393 -8.53695 22.1724 131.11 -116.744 15.9354 -50.8286 TIMING: 297640 CPU: 902.581, 0.0029162/step Wall: 902.581, 0.0029162/step, 0.163923 hours remaining, 208.496094 MB of memory in use. ENERGY: 297640 758.3493 2098.7668 1968.5489 115.1920 -206483.6408 18006.9726 112.3429 0.0000 34113.5896 -149309.8787 297.9225 -183423.4683 -149212.5895 298.0248 48.6489 82.1829 557446.1271 7.8577 8.0647 PRESSURE: 297680 4.59521 41.6221 43.1114 49.6184 -235.899 230.73 7.65553 30.0808 -39.4827 GPRESSURE: 297680 2.31426 -7.48046 41.2299 48.178 -198.917 218.331 20.0588 29.9331 18.2897 PRESSAVG: 297680 53.2124 37.4995 -52.2021 13.3365 -1.6818 148.999 -96.1883 -24.8397 97.854 GPRESSAVG: 297680 61.4381 31.4053 -62.4017 4.94025 -6.15887 148.958 -89.7788 -14.1765 93.6713 TIMING: 297680 CPU: 902.696, 0.0028952/step Wall: 902.696, 0.0028952/step, 0.162711 hours remaining, 208.496094 MB of memory in use. ENERGY: 297680 721.2782 2075.7226 1977.1547 122.4695 -206421.9254 17878.6434 122.6678 0.0000 34256.8078 -149267.1813 299.1732 -183523.9891 -149167.7121 298.5822 -90.2622 -59.4378 557678.6742 49.7949 49.6502 PRESSURE: 297720 226.807 -125.791 28.856 -12.5375 -79.7836 234.794 -48.1162 36.7837 93.2614 GPRESSURE: 297720 228.832 -204.666 -33.9487 33.6967 3.37774 243.658 -25.6133 50.5595 106.826 PRESSAVG: 297720 115.683 -169.615 11.4906 -102.229 -88.25 292.942 -50.6593 81.2693 -60.1394 GPRESSAVG: 297720 113.251 -173.006 12.8547 -90.6849 -83.8077 286.136 -50.7611 74.0041 -61.8395 TIMING: 297720 CPU: 902.813, 0.00292065/step Wall: 902.813, 0.00292064/step, 0.164108 hours remaining, 208.496094 MB of memory in use. ENERGY: 297720 738.9167 2092.1729 1974.5500 110.0814 -206227.2947 17967.0276 122.7345 0.0000 33980.7676 -149241.0442 296.7625 -183221.8118 -149145.3917 298.9049 80.0948 113.0121 557116.4992 -10.9022 -10.7988 PRESSURE: 297760 -99.9122 -34.3822 -59.6527 50.7866 -72.1904 26.1368 -81.0178 -95.0911 41.2849 GPRESSURE: 297760 -56.2585 -13.6145 3.95043 19.5823 -46.3767 87.1788 -82.0189 -142.126 74.0103 PRESSAVG: 297760 -32.2518 -44.1259 3.68583 58.9807 93.1713 107.757 -47.0199 -61.2835 40.9476 GPRESSAVG: 297760 -32.1334 -55.0857 6.20512 62.4126 94.0617 120.322 -46.8987 -68.8062 40.9303 TIMING: 297760 CPU: 902.929, 0.002888/step Wall: 902.929, 0.002888/step, 0.162242 hours remaining, 208.496094 MB of memory in use. ENERGY: 297760 734.1085 2068.0732 1956.5032 122.0987 -206348.3006 17795.6171 114.5135 0.0000 34333.2779 -149224.1085 299.8411 -183557.3864 -149124.1639 298.0417 -43.6059 -9.5416 557653.2380 33.9557 34.2862 PRESSURE: 297800 -316.7 -178.272 -16.9823 -135.166 141.329 23.3676 -14.3854 18.2861 99.4089 GPRESSURE: 297800 -342.085 -233.838 -124.225 -42.8056 193.33 3.43839 -40.3269 -15.8812 172.638 PRESSAVG: 297800 38.54 -85.7989 -22.4175 -20.3188 -121.829 52.9302 -31.7458 -3.20139 84.3973 GPRESSAVG: 297800 42.2098 -73.9531 -33.7441 -18.2467 -121.926 42.2242 -34.5363 -7.03541 81.2718 TIMING: 297800 CPU: 903.045, 0.00290772/step Wall: 903.045, 0.00290773/step, 0.163317 hours remaining, 208.496094 MB of memory in use. ENERGY: 297800 756.7479 2080.0580 1993.3709 116.8264 -206169.4016 17704.2699 101.9611 0.0000 34203.4127 -149212.7547 298.7069 -183416.1674 -149114.7876 297.8659 -25.3210 7.9611 557509.7076 0.3693 0.5185 PRESSURE: 297840 -194.938 -53.0657 -41.6277 -35.0853 -148.982 -51.6017 10.0778 127.093 -234.833 GPRESSURE: 297840 -120.571 -124.584 -72.7232 -80.3573 -117.515 -49.3015 106.225 106.917 -235.854 PRESSAVG: 297840 -158.919 -120.919 -34.9776 -80.2624 4.76735 -96.1282 -6.64199 -17.7976 100.106 GPRESSAVG: 297840 -161.142 -119.766 -26.1085 -89.5684 2.36327 -98.4223 -4.04083 -5.08571 104.688 TIMING: 297840 CPU: 903.161, 0.00289581/step Wall: 903.161, 0.00289581/step, 0.162616 hours remaining, 208.496094 MB of memory in use. ENERGY: 297840 715.8838 2155.6798 2010.6057 128.5538 -205784.0104 17380.4958 109.1006 0.0000 34078.8008 -149204.8901 297.6186 -183283.6909 -149105.5942 298.6818 -192.9177 -157.9802 557722.6747 -18.0155 -18.0303 PRESSURE: 297880 55.3267 24.2204 -119.621 -5.87342 57.3932 -103.006 -95.7286 200.868 -224.749 GPRESSURE: 297880 111.097 19.5625 -179.7 -69.0425 118.515 -179.799 -28.6569 163.367 -231.218 PRESSAVG: 297880 27.8842 9.73434 6.15635 -4.75053 46.6176 -128.01 43.3656 124.061 -46.9023 GPRESSAVG: 297880 28.271 9.57037 -0.168539 -8.134 48.4721 -124.117 48.4958 124.566 -48.3219 TIMING: 297880 CPU: 903.277, 0.00289937/step Wall: 903.277, 0.00289937/step, 0.162784 hours remaining, 208.496094 MB of memory in use. ENERGY: 297880 754.2554 2101.8840 1999.1730 124.5525 -206041.2072 17729.3098 118.8092 0.0000 34028.7159 -149184.5074 297.1812 -183213.2233 -149086.2331 297.7242 -37.3431 -0.5355 557797.3269 9.1998 9.4737 PRESSURE: 297920 -92.7439 36.3145 60.8988 20.2771 -32.5289 -223.669 16.3898 -14.5424 -75.3895 GPRESSURE: 297920 -55.7109 -15.2588 0.896537 48.4697 -17.7507 -274.713 94.3101 -58.5998 -14.6409 PRESSAVG: 297920 81.6971 -77.2834 -4.93385 -108.984 56.214 -255.945 -13.8766 16.7258 -133.7 GPRESSAVG: 297920 76.187 -71.3135 -4.66202 -107.096 57.0592 -263.664 -11.2953 14.7847 -128.707 TIMING: 297920 CPU: 903.394, 0.00292078/step Wall: 903.394, 0.00292078/step, 0.163953 hours remaining, 208.496094 MB of memory in use. ENERGY: 297920 772.7161 2083.7780 1996.9750 109.6346 -206201.3604 17871.1517 121.3269 0.0000 34088.6470 -149157.1311 297.7046 -183245.7781 -149069.1331 298.9225 -66.8874 -29.3675 556989.0367 1.4038 1.5131 PRESSURE: 297960 -219.926 110.72 -2.92288 132.692 3.62724 -76.0999 15.3063 -15.6188 -199.505 GPRESSURE: 297960 -172.192 138.411 -132.506 125.483 50.7408 -95.381 70.5875 -29.5376 -175.795 PRESSAVG: 297960 -64.9922 50.237 23.5218 61.6196 -24.034 -74.0894 6.87622 54.4502 -9.71918 GPRESSAVG: 297960 -60.0457 35.9025 28.1029 68.1603 -24.5388 -61.6302 6.57448 55.4288 -13.3119 TIMING: 297960 CPU: 903.509, 0.00289033/step Wall: 903.509, 0.00289033/step, 0.162212 hours remaining, 208.496094 MB of memory in use. ENERGY: 297960 771.4117 2070.3242 1960.7415 107.9836 -206274.3933 17939.7440 110.2111 0.0000 34098.0382 -149215.9391 297.7866 -183313.9773 -149118.5864 298.8828 -138.6013 -99.0820 557432.7830 -32.9151 -32.6322 WRITING VELOCITIES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 298000 WRITING COORDINATES TO RESTART FILE AT STEP 298000 FINISHED WRITING RESTART COORDINATES PRESSURE: 298000 -146.32 -53.7941 30.1068 -15.8471 127.538 127.708 71.426 42.8555 168.428 GPRESSURE: 298000 -44.0964 -10.0564 -6.08032 14.9029 68.2293 210.692 -32.2728 -98.3881 213.839 PRESSAVG: 298000 9.90915 -38.8083 51.9911 -5.08759 26.6198 -21.6876 86.0743 -52.4369 23.7594 GPRESSAVG: 298000 12.7042 -34.2494 53.8847 -4.13843 24.1427 -19.1022 77.5505 -56.5154 23.6068 TIMING: 298000 CPU: 903.72, 0.00527509/step Wall: 903.72, 0.00527509/step, 0.295991 hours remaining, 208.496094 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: 298000 725.2719 2098.3976 2008.7833 130.7140 -206617.5555 17952.9923 110.8833 0.0000 34312.9960 -149277.5170 299.6639 -183590.5130 -149179.8728 298.9836 49.8822 79.3238 556771.6741 20.0961 20.1512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 298000 PRESSURE: 298040 -15.4085 100.094 97.4402 133.739 -233.503 138.102 87.4867 -49.9572 296.182 GPRESSURE: 298040 72.9869 131.042 170.296 98.6423 -209.658 172.009 62.0562 -98.6107 278.88 PRESSAVG: 298040 -21.9677 25.3767 -43.4956 61.3442 -102.033 105.924 -26.9173 -21.0663 163.765 GPRESSAVG: 298040 -27.1933 17.7357 -38.6865 55.755 -96.9574 99.9049 -29.7529 -16.8584 163.882 TIMING: 298040 CPU: 903.873, 0.00381633/step Wall: 903.873, 0.00381633/step, 0.214096 hours remaining, 208.496094 MB of memory in use. ENERGY: 298040 720.3601 2126.4942 1992.6356 117.3147 -206578.0182 17926.6534 118.0349 0.0000 34323.5836 -149252.9416 299.7564 -183576.5252 -149151.8465 298.9606 15.7568 47.4029 556325.8725 13.2547 13.2439 PRESSURE: 298080 -75.1672 -167.387 28.6122 -136.599 -62.9951 84.5519 48.2931 -98.0963 -29.1265 GPRESSURE: 298080 -78.2972 -101.487 -4.42444 -156.575 -9.86571 114.842 15.6375 -111.862 13.0906 PRESSAVG: 298080 -9.39089 -55.8518 -13.3743 -22.6237 123.142 182.146 -12.7292 -27.4144 18.5007 GPRESSAVG: 298080 -8.52843 -36.2073 -19.9449 -21.5424 118.853 187.501 -13.686 -39.8657 20.6821 TIMING: 298080 CPU: 903.989, 0.0028976/step Wall: 903.989, 0.0028976/step, 0.162523 hours remaining, 208.496094 MB of memory in use. ENERGY: 298080 725.8078 2061.6802 1998.5787 124.0102 -206331.9298 17857.6345 117.1401 0.0000 34018.2082 -149428.8702 297.0895 -183447.0784 -149327.8495 298.8479 -55.7630 -25.0241 556448.7086 44.0838 43.6690 PRESSURE: 298120 -266.039 14.7027 193.612 58.3369 116.467 254.934 198.103 113.397 -283.572 GPRESSURE: 298120 -209.439 43.9031 169.616 25.0293 119.86 149.188 186.132 74.3084 -236.062 PRESSAVG: 298120 -65.857 -35.2467 51.6745 -1.45725 70.9522 133.882 66.369 -23.2018 -22.5362 GPRESSAVG: 298120 -63.6286 -42.8338 54.312 1.51218 68.1824 129.204 73.2972 -17.0703 -21.931 TIMING: 298120 CPU: 904.105, 0.00289098/step Wall: 904.105, 0.00289098/step, 0.16212 hours remaining, 208.496094 MB of memory in use. ENERGY: 298120 761.6845 2082.3445 1992.1425 99.6937 -206429.3358 17800.0450 124.2764 0.0000 34167.0433 -149402.1059 298.3893 -183569.1492 -149304.5385 297.7197 -144.3813 -108.5469 556655.8038 -5.8137 -5.7924 PRESSURE: 298160 -157.105 -126.915 218.363 -120.887 38.3375 139.206 191.472 162.623 -214.891 GPRESSURE: 298160 -109.019 -126.92 215.059 -164.646 33.9453 63.0795 190.617 108.783 -161.884 PRESSAVG: 298160 -3.45373 -111.926 117.209 -86.5025 79.5139 103.403 101.265 47.6942 -192.646 GPRESSAVG: 298160 -12.4409 -112.639 114.155 -80.6657 87.1718 99.4504 89.6935 50.8877 -191.616 TIMING: 298160 CPU: 904.222, 0.00292416/step Wall: 904.222, 0.00292416/step, 0.163948 hours remaining, 208.496094 MB of memory in use. ENERGY: 298160 688.9032 2073.2975 1994.8500 123.2697 -206184.7508 17708.1111 120.2219 0.0000 33993.9136 -149482.1837 296.8773 -183476.0973 -149381.5772 296.6769 -111.2198 -78.9859 556164.0256 -38.8620 -38.9616 PRESSURE: 298200 11.2619 144.717 -77.1404 119.555 -90.8253 -41.5248 -75.7874 110.447 -474.097 GPRESSURE: 298200 26.1421 129.47 -167.183 156.936 -43.2146 -39.6323 29.0394 94.3548 -438.563 PRESSAVG: 298200 12.3583 -19.8345 64.3794 -33.9087 39.3627 -21.8778 51.8824 72.6237 -72.1767 GPRESSAVG: 298200 25.2421 -22.3437 70.0587 -37.692 36.5553 -22.7822 54.9235 75.5177 -81.9785 TIMING: 298200 CPU: 904.338, 0.00291004/step Wall: 904.338, 0.00291004/step, 0.163124 hours remaining, 208.496094 MB of memory in use. ENERGY: 298200 747.9662 2015.6986 1986.4208 121.3894 -206215.9951 17618.7647 123.5343 0.0000 34028.1366 -149574.0846 297.1762 -183602.2212 -149475.2245 297.6806 -184.5534 -151.8784 556356.9933 -6.8186 -6.7270 PRESSURE: 298240 -60.7398 98.8124 -70.2519 69.6066 -270.47 -43.727 -50.8899 94.8101 -393.51 GPRESSURE: 298240 -83.7358 15.9828 -117.639 47.964 -231.466 -35.8534 39.8226 60.7073 -303.967 PRESSAVG: 298240 78.1924 55.1397 -39.6266 19.4596 81.7386 -65.125 -32.7639 113.454 -124.489 GPRESSAVG: 298240 67.7387 55.5993 -43.1739 19.5851 81.4461 -54.767 -28.7404 112.33 -113.492 TIMING: 298240 CPU: 904.454, 0.00290803/step Wall: 904.454, 0.00290803/step, 0.162979 hours remaining, 208.496094 MB of memory in use. ENERGY: 298240 710.8455 2173.6498 1968.3826 124.6966 -206463.4910 17651.3370 134.6448 0.0000 34047.4498 -149652.4849 297.3448 -183699.9348 -149555.1251 297.6499 -241.5732 -206.3895 556062.8825 11.8138 11.8976 PRESSURE: 298280 -215.921 -23.5473 -232.797 1.1913 -143.705 48.4338 -292.908 24.8494 74.9933 GPRESSURE: 298280 -160.309 5.29914 -176.037 0.540259 -87.7194 68.8998 -295.609 37.5791 78.567 PRESSAVG: 298280 106.606 -70.3533 -151.464 -73.0075 -154.112 -93.3367 -164.294 -57.9795 71.126 GPRESSAVG: 298280 108.211 -70.9504 -151.742 -72.9496 -151.264 -89.2736 -164.449 -70.1239 65.5118 TIMING: 298280 CPU: 904.57, 0.00289301/step Wall: 904.57, 0.00289301/step, 0.162105 hours remaining, 208.496094 MB of memory in use. ENERGY: 298280 693.8694 2083.8605 1980.0033 116.2867 -206258.8942 17616.5126 119.6238 0.0000 34029.4906 -149619.2473 297.1880 -183648.7379 -149526.6431 297.4313 -94.8778 -56.4871 555652.4021 7.8732 7.4863 PRESSURE: 298320 -117.81 72.2208 65.6646 76.4555 -25.4658 45.0997 56.4541 -62.3962 -117.698 GPRESSURE: 298320 -138.384 87.2384 -5.05563 36.5374 40.1903 73.0508 68.6581 -52.4359 -65.1422 PRESSAVG: 298320 -31.9136 58.0091 -68.8627 76.8949 -17.116 -6.75595 -117.22 -63.6685 28.8373 GPRESSAVG: 298320 -28.8113 61.4107 -69.0594 69.1157 -19.3596 -13.0595 -114.662 -54.1018 27.4556 TIMING: 298320 CPU: 904.685, 0.00288643/step Wall: 904.685, 0.00288643/step, 0.161704 hours remaining, 208.496094 MB of memory in use. ENERGY: 298320 702.2137 2083.6638 1963.8047 114.4116 -206582.7738 17614.7432 117.3781 0.0000 34344.7596 -149641.7990 299.9413 -183986.5585 -149549.5964 298.3612 -86.9914 -54.4454 555022.8077 -6.7307 -6.9051 PRESSURE: 298360 -21.0643 -228.752 -126.153 -267.211 -113.341 134.758 -105.947 75.1304 64.5001 GPRESSURE: 298360 26.5335 -223.385 -196.919 -182.645 -115.886 102.932 -45.9315 85.1017 109.423 PRESSAVG: 298360 -33.2523 4.90246 -39.4535 -12.7684 -101.758 103.884 -40.1797 9.75587 161.505 GPRESSAVG: 298360 -34.6127 8.17465 -34.8387 -10.6861 -103.515 101.459 -40.6994 15.0991 163.903 TIMING: 298360 CPU: 904.802, 0.00291211/step Wall: 904.802, 0.00291211/step, 0.163111 hours remaining, 208.496094 MB of memory in use. ENERGY: 298360 725.9601 2084.9125 1976.5817 125.2993 -206661.0821 17854.8031 124.4391 0.0000 34105.0091 -149664.0773 297.8475 -183769.0864 -149568.4946 298.1645 -23.3017 6.6900 554686.8604 8.8315 8.5916 PRESSURE: 298400 -432.699 6.52603 43.0457 1.9346 -109.526 -17.9066 134.025 4.54098 -150.411 GPRESSURE: 298400 -381.405 23.7845 67.5744 -119.918 -68.7648 24.7751 89.2097 17.5647 -151.501 PRESSAVG: 298400 -132.346 -57.7075 -79.887 -81.0759 108.176 100.681 -40.47 80.5719 120.394 GPRESSAVG: 298400 -130.996 -64.8324 -83.4739 -85.1443 108.038 102.842 -34.7167 73.6189 118.472 TIMING: 298400 CPU: 904.918, 0.00291116/step Wall: 904.918, 0.00291117/step, 0.163025 hours remaining, 208.496094 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: 298400 751.4368 2024.0697 1991.0503 108.3678 -206601.6572 17775.6662 118.0068 0.0000 34055.1429 -149777.9167 297.4120 -183833.0596 -149683.2409 298.8442 -230.8787 -200.5570 555190.2173 32.0747 31.8378 PRESSURE: 298440 -238.623 -6.3594 70.9419 -16.142 236.905 158.519 225.969 166.941 -329.524 GPRESSURE: 298440 -210.217 55.2381 122.26 27.1134 288.176 126.572 281.336 127.915 -307.895 PRESSAVG: 298440 -103.401 -59.607 -102.856 -54.9202 135.951 -25.2519 26.0808 15.5578 -27.8892 GPRESSAVG: 298440 -105.322 -50.9206 -101.627 -54.7571 140.645 -25.7273 17.8726 15.5333 -29.3867 TIMING: 298440 CPU: 905.035, 0.00291784/step Wall: 905.035, 0.00291784/step, 0.163366 hours remaining, 208.496094 MB of memory in use. ENERGY: 298440 729.3748 2101.4053 1972.6286 110.1103 -206602.3909 17809.1852 119.5204 0.0000 33928.3191 -149831.8472 296.3044 -183760.1663 -149734.5134 296.3958 -110.4141 -76.6457 554459.0799 1.5536 1.9789 PRESSURE: 298480 -68.998 -50.0054 -60.4288 6.09627 -35.8872 -61.7857 85.7484 -53.3985 -285.797 GPRESSURE: 298480 6.57815 -84.5729 -58.5443 27.9328 -27.3161 -85.6525 114.242 -86.1301 -267.785 PRESSAVG: 298480 79.2288 -26.3071 -25.7887 -9.53324 44.2818 -26.116 142.033 -39.4439 -148.417 GPRESSAVG: 298480 77.2726 -25.5347 -19.8899 -2.07973 38.4036 -27.7745 135.465 -31.4635 -140.565 TIMING: 298480 CPU: 905.151, 0.00288652/step Wall: 905.151, 0.00288652/step, 0.161581 hours remaining, 208.496094 MB of memory in use. ENERGY: 298480 751.7571 2092.3659 1967.1815 125.0083 -206801.4440 17772.7953 121.7360 0.0000 34089.7057 -149880.8942 297.7139 -183970.6000 -149786.1012 297.2386 -130.2274 -96.1743 554746.2687 -8.3023 -8.2962 PRESSURE: 298520 149.803 -212.459 -56.0403 -144.564 -8.01136 -10.6221 96.2442 22.897 -144.973 GPRESSURE: 298520 172.316 -229.495 -109.641 -70.3032 57.3903 -40.8118 132.277 21.1594 -118.348 PRESSAVG: 298520 -90.2996 -33.0294 -186.379 31.23 14.3261 -52.1928 -40.0653 -26.4498 -54.421 GPRESSAVG: 298520 -91.9309 -39.5971 -199.82 31.2824 19.3185 -39.7722 -23.349 -38.1865 -56.8848 TIMING: 298520 CPU: 905.267, 0.00291119/step Wall: 905.267, 0.00291119/step, 0.16293 hours remaining, 208.496094 MB of memory in use. ENERGY: 298520 709.0759 2032.7437 1960.9004 126.3455 -206744.7610 17903.1376 118.0125 0.0000 33983.7939 -149910.7515 296.7889 -183894.5454 -149814.8542 296.7188 -1.0603 37.1194 554155.4374 -43.4648 -43.1657 PRESSURE: 298560 92.1332 7.37528 -171.322 45.3557 -36.3521 -105.958 -88.1678 29.6605 -347.908 GPRESSURE: 298560 73.9344 -77.6701 -173.331 98.8476 -98.7582 -101.057 -116.407 -40.5153 -163.471 PRESSAVG: 298560 125.941 -79.4652 -179.813 -30.0339 61.5398 -81.7486 -53.7719 2.0833 -86.4477 GPRESSAVG: 298560 129.087 -77.1212 -174.465 -27.2387 55.7784 -98.5126 -62.0524 11.7367 -83.9973 TIMING: 298560 CPU: 905.384, 0.00293122/step Wall: 905.384, 0.00293122/step, 0.164018 hours remaining, 208.496094 MB of memory in use. ENERGY: 298560 704.1612 2039.7101 1992.7752 112.3678 -206427.3230 17577.0074 110.4185 0.0000 34025.9606 -149864.9222 297.1572 -183890.8828 -149770.0477 296.3814 -97.3758 -62.7650 553889.1985 33.6779 33.6227 PRESSURE: 298600 15.5803 56.082 76.0194 114.641 -202.405 -213.009 20.0785 -33.6494 -131.417 GPRESSURE: 298600 81.9536 49.2381 81.7638 124.743 -162.886 -198.909 39.4687 0.0486647 -130.771 PRESSAVG: 298600 213.773 50.58 -49.2489 95.4744 -152.655 -127.992 -40.3483 36.6473 -138.04 GPRESSAVG: 298600 213.408 59.9049 -50.9348 77.1187 -149.126 -116.142 -39.4045 29.1893 -141.229 TIMING: 298600 CPU: 905.501, 0.00290908/step Wall: 905.501, 0.00290908/step, 0.162747 hours remaining, 208.496094 MB of memory in use. ENERGY: 298600 778.4446 2080.9925 2001.5933 117.2714 -206849.3562 17857.7448 116.1582 0.0000 34004.2009 -149892.9505 296.9671 -183897.1514 -149792.7857 295.7618 -106.0804 -70.5678 553641.6849 -25.6409 -25.6490 PRESSURE: 298640 257.155 -31.4978 134.165 0.122054 152.129 -118.581 -78.9945 48.3969 -158.031 GPRESSURE: 298640 273.774 -26.5948 160.023 -25.1415 184.867 -178.84 -139.3 115.482 -112.311 PRESSAVG: 298640 -3.86066 35.7858 135.385 86.3475 64.0142 -194.189 -16.104 -21.4955 74.8062 GPRESSAVG: 298640 -6.78778 23.4932 142.111 108.503 66.0875 -194.686 -15.8887 -17.3151 75.2701 TIMING: 298640 CPU: 905.618, 0.0029398/step Wall: 905.618, 0.0029398/step, 0.164433 hours remaining, 208.496094 MB of memory in use. ENERGY: 298640 738.3207 2017.4825 2006.1255 116.0568 -206932.9768 17951.1713 112.3954 0.0000 34232.0826 -149759.3420 298.9573 -183991.4246 -149662.5109 297.9236 83.7509 115.4432 554339.0592 44.9866 44.8566 PRESSURE: 298680 -148.475 -107.14 282.927 -68.4402 -289.557 -175.61 57.1178 -60.92 -167.134 GPRESSURE: 298680 -147.017 -48.8271 357.072 -101.255 -169.743 -140.299 72.0656 -111.347 -188.797 PRESSAVG: 298680 79.3937 -42.0874 272.531 -17.2772 -50.4648 -92.2779 48.9429 24.9282 -53.8288 GPRESSAVG: 298680 79.8462 -38.7222 264.579 -30.9811 -53.2285 -96.3159 49.6906 23.0442 -52.1756 TIMING: 298680 CPU: 905.734, 0.00290596/step Wall: 905.734, 0.00290596/step, 0.162508 hours remaining, 208.496094 MB of memory in use. ENERGY: 298680 749.4742 2029.0567 1988.4706 106.9071 -206478.2317 17752.8331 107.9121 0.0000 34011.7274 -149731.8506 297.0329 -183743.5780 -149645.5552 297.5787 -201.7220 -168.5193 555920.1354 -8.3000 -8.5193 PRESSURE: 298720 180 -99.3467 253.374 -43.2196 -70.7298 -22.0244 46.3541 -24.6967 359.842 GPRESSURE: 298720 213.822 -158.519 282.851 37.1059 -20.0131 -62.5814 4.71181 -69.4267 371.095 PRESSAVG: 298720 3.56376 -11.7508 264.525 44.4052 -119.282 -89.8383 48.5371 -21.3174 95.4346 GPRESSAVG: 298720 2.21254 -11.1901 263.596 41.6933 -117.495 -88.4632 47.0171 -21.042 94.6296 TIMING: 298720 CPU: 905.85, 0.00289759/step Wall: 905.85, 0.00289759/step, 0.162008 hours remaining, 208.496094 MB of memory in use. ENERGY: 298720 741.2286 2055.5016 1980.0653 120.6069 -206617.4820 18018.3931 120.9481 0.0000 33968.7086 -149612.0297 296.6572 -183580.7383 -149518.0594 297.0374 156.3707 188.3012 556142.1872 -6.7613 -6.8841 PRESSURE: 298760 -160.14 16.0901 322.482 25.9347 -35.3469 218.965 169.127 93.757 309.609 GPRESSURE: 298760 -146.589 -11.124 333.247 -9.4027 40.9895 185.312 114.884 149.132 328.57 PRESSAVG: 298760 -168.525 -55.6297 202.523 -15.7219 61.5265 153.984 10.9373 78.5323 226.404 GPRESSAVG: 298760 -166.908 -61.5899 213.027 -6.4167 62.0093 154.014 5.74228 83.4452 223.307 TIMING: 298760 CPU: 905.967, 0.00291107/step Wall: 905.967, 0.00291107/step, 0.162729 hours remaining, 208.496094 MB of memory in use. ENERGY: 298760 742.1325 2042.8010 1989.2758 125.6624 -206730.2878 18054.8047 112.1834 0.0000 34062.7915 -149600.6365 297.4788 -183663.4280 -149503.4135 297.2313 38.0406 74.3233 556347.8808 39.8017 39.4692 PRESSURE: 298800 -194.587 29.0362 1.47827 22.2726 9.97069 41.9616 -11.6989 -24.7666 53.2149 GPRESSURE: 298800 -106.521 84.9665 63.5924 -118.59 -12.5568 89.688 -57.9252 -61.0872 82.7311 PRESSAVG: 298800 -28.2326 77.5341 125.485 75.6253 -34.5148 51.1507 48.2889 -49.6739 74.6077 GPRESSAVG: 298800 -25.1494 94.6282 123.316 64.8658 -40.6346 51.0512 43.7377 -49.1392 76.7881 TIMING: 298800 CPU: 906.083, 0.00289736/step Wall: 906.083, 0.00289736/step, 0.16193 hours remaining, 208.496094 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: 298800 743.8247 2053.2906 1983.0284 117.1477 -206456.5722 17771.0387 112.7540 0.0000 34141.8866 -149533.6014 298.1696 -183675.4880 -149440.9088 297.7636 -43.8003 -12.1156 556819.5783 3.9534 3.6680 PRESSURE: 298840 40.9858 -172.369 12.2544 -161.371 290.331 -90.1633 86.5556 -73.2362 337.555 GPRESSURE: 298840 73.3005 -203.95 30.5085 -154.919 315.785 -72.7304 60.8457 -31.6343 391.407 PRESSAVG: 298840 12.2877 -71.9279 -35.5511 -79.4616 -57.2627 75.3308 3.79953 38.797 167.934 GPRESSAVG: 298840 13.6046 -82.9098 -52.3873 -74.2223 -55.8957 74.7494 20.1351 43.0404 165.245 TIMING: 298840 CPU: 906.198, 0.00289179/step Wall: 906.198, 0.00289179/step, 0.161587 hours remaining, 208.496094 MB of memory in use. ENERGY: 298840 748.3091 2056.0194 1993.0150 122.6879 -206944.6291 18242.5750 118.0945 0.0000 34142.9972 -149520.9310 298.1793 -183663.9282 -149428.0220 297.9252 222.9573 260.1639 556596.0634 40.9865 40.9846 PRESSURE: 298880 30.3516 102.047 70.3117 146.509 -0.482597 -74.2218 108.465 -7.86534 281.064 GPRESSURE: 298880 112.789 -3.75038 81.0701 113.066 34.2517 -123.283 139.485 31.1223 259.672 PRESSAVG: 298880 86.9368 -175.401 5.95524 -144.294 -16.2788 -0.376428 75.5932 41.7598 91.1984 GPRESSAVG: 298880 83.1136 -188.167 16.1659 -133.424 -10.7726 5.05127 68.1179 31.5603 89.8634 TIMING: 298880 CPU: 906.315, 0.00290494/step Wall: 906.315, 0.00290494/step, 0.162289 hours remaining, 208.496094 MB of memory in use. ENERGY: 298880 774.4260 2061.4265 1975.5014 119.6895 -207069.2318 18230.3790 114.0312 0.0000 34303.3610 -149490.4172 299.5798 -183793.7782 -149398.3500 298.5598 103.6443 135.5711 556908.3361 53.9521 54.0681 PRESSURE: 298920 -25.2624 -34.5609 4.39676 -23.2936 299.963 -114.437 21.84 -73.3439 -43.5442 GPRESSURE: 298920 -33.597 -14.6403 39.9884 -39.4773 320.699 -82.4783 14.6175 -4.10739 54.8637 PRESSAVG: 298920 -22.9018 24.1811 49.0789 50.2563 56.7352 -61.0343 72.2656 -1.67184 -88.7104 GPRESSAVG: 298920 -18.9979 28.3211 51.696 56.3884 54.8772 -75.2724 67.274 -5.81207 -92.0535 TIMING: 298920 CPU: 906.43, 0.00287573/step Wall: 906.43, 0.00287573/step, 0.160626 hours remaining, 208.496094 MB of memory in use. ENERGY: 298920 714.7824 2093.8718 1999.9069 126.3007 -206789.6742 18110.9053 113.7788 0.0000 34062.8248 -149567.3035 297.4791 -183630.1283 -149470.0309 298.4262 77.0523 113.9887 556858.0107 -18.2923 -18.7247 PRESSURE: 298960 306.983 -100.215 55.2037 -130.42 -244.131 46.9127 119.148 54.2791 -284.576 GPRESSURE: 298960 343.762 -146.338 25.1421 -21.4771 -225.8 -12.2968 216.026 -14.568 -242.006 PRESSAVG: 298960 30.8007 -84.0374 40.3351 -95.7087 73.7404 28.2237 63.101 52.3461 -128.456 GPRESSAVG: 298960 30.724 -83.5191 34.1556 -102.164 67.9326 33.7269 77.8038 60.7125 -122.287 TIMING: 298960 CPU: 906.545, 0.00288051/step Wall: 906.545, 0.00288051/step, 0.16086 hours remaining, 208.496094 MB of memory in use. ENERGY: 298960 699.6095 2079.3251 1965.6736 109.3027 -206670.9312 17987.1350 118.9861 0.0000 34099.9345 -149610.9647 297.8032 -183710.8991 -149508.4512 297.4874 -73.9080 -41.3477 556866.2900 -7.9715 -7.8768 PRESSURE: 299000 113.946 40.8184 -14.1964 16.0511 114.61 -94.0127 78.045 -113.841 -213.336 GPRESSURE: 299000 106.276 52.503 13.9813 -52.9899 120.662 -16.7962 113.312 -214.602 -121.847 PRESSAVG: 299000 114.999 14.4034 -9.10348 -15.3889 23.888 -57.2397 82.0052 -68.4409 -84.5227 GPRESSAVG: 299000 113.892 24.1327 -8.49473 -28.0329 25.9433 -52.5438 72.445 -79.2636 -86.0714 TIMING: 299000 CPU: 906.661, 0.00291681/step Wall: 906.661, 0.00291681/step, 0.162855 hours remaining, 208.496094 MB of memory in use. ENERGY: 299000 731.2922 2043.3506 1968.9064 114.8542 -206697.0235 17961.9044 129.1886 0.0000 34068.7070 -149678.8201 297.5305 -183747.5271 -149577.3827 297.5127 5.0734 35.0303 557070.2762 18.1214 17.9212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 299000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 299000 WRITING COORDINATES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 299000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 299040 159.576 141.07 136.298 142.369 234.005 22.2709 207.138 -5.14497 71.5346 GPRESSURE: 299040 232.675 228.479 143.132 99.1775 241.291 -27.3781 283.944 -25.2419 98.6405 PRESSAVG: 299040 107.484 88.9854 -5.33727 78.5642 92.9965 -7.85167 70.5 -32.2349 -99.9963 GPRESSAVG: 299040 108.637 76.9475 -7.50571 82.5066 93.034 -11.0713 76.4975 -25.0107 -101.295 TIMING: 299040 CPU: 906.801, 0.0034942/step Wall: 906.801, 0.00349419/step, 0.195054 hours remaining, 208.496094 MB of memory in use. ENERGY: 299040 717.5869 2051.9943 1991.2019 123.5137 -206669.3897 18068.0831 121.0709 0.0000 33951.6283 -149644.3106 296.5080 -183595.9389 -149549.3592 297.4297 155.0384 190.8686 556909.9269 33.4947 33.4587 PRESSURE: 299080 165.156 145.369 22.123 101.992 -82.2706 81.3353 57.0799 8.70325 -47.5897 GPRESSURE: 299080 190.259 189.526 116.257 107.064 -51.7841 99.2581 88.4062 32.6929 -10.0757 PRESSAVG: 299080 127.964 112.194 76.8142 106.247 -20.3863 68.1356 134.531 36.4511 -131.848 GPRESSAVG: 299080 128.181 118.841 81.725 107.779 -19.2652 71.1136 130.258 45.2633 -133.33 TIMING: 299080 CPU: 906.918, 0.00290686/step Wall: 906.918, 0.00290686/step, 0.162235 hours remaining, 208.496094 MB of memory in use. ENERGY: 299080 731.0313 2094.8787 1958.2354 113.1827 -206833.3109 18051.3638 117.7052 0.0000 34143.5794 -149623.3342 298.1844 -183766.9137 -149531.8489 296.7400 11.7653 42.7997 556171.1186 -8.0903 -8.1383 PRESSURE: 299120 211.417 -29.0853 131.768 -34.5799 -51.5353 22.3679 115.024 -128.099 -19.3129 GPRESSURE: 299120 264.122 -55.2355 58.7201 -26.6031 8.03728 43.7434 146.339 -107.077 -19.0961 PRESSAVG: 299120 162.56 60.6078 18.1269 25.5716 -123.158 73.703 21.4612 -50.7571 -63.0967 GPRESSAVG: 299120 164.821 56.6323 17.6911 27.8073 -127.05 61.0504 14.5518 -43.3521 -59.3112 TIMING: 299120 CPU: 907.032, 0.0028662/step Wall: 907.032, 0.00286619/step, 0.159934 hours remaining, 208.496094 MB of memory in use. ENERGY: 299120 714.2962 2044.6688 2000.2419 126.0002 -206645.3169 17909.4535 118.4445 0.0000 34071.8645 -149660.3473 297.5581 -183732.2118 -149563.9459 298.0244 46.8563 84.3543 556552.5823 -7.8983 -7.1801 PRESSURE: 299160 15.7503 -10.4118 254.568 0.349311 -68.3176 171.585 256.091 21.8072 212.388 GPRESSURE: 299160 45.5172 -59.325 258.817 7.65843 -42.2505 185.94 283.237 132.465 254.384 PRESSAVG: 299160 73.4042 3.80459 114.402 6.71366 -34.2405 185.61 89.603 24.8376 -16.774 GPRESSAVG: 299160 71.6285 6.02518 115.848 1.20763 -27.5722 192.2 98.0641 22.0066 -22.1749 TIMING: 299160 CPU: 907.148, 0.00288366/step Wall: 907.148, 0.00288366/step, 0.160876 hours remaining, 208.496094 MB of memory in use. ENERGY: 299160 731.7886 2032.0739 1969.5274 125.6223 -206657.0793 17883.4214 114.3873 0.0000 34170.5383 -149629.7202 298.4198 -183800.2585 -149536.3186 298.3194 53.2737 85.8837 555979.6367 7.4632 7.2938 PRESSURE: 299200 -248.118 -60.6567 -83.1714 15.4418 -75.9946 175.451 -59.1976 158.593 -152.824 GPRESSURE: 299200 -209.109 -64.3411 -31.5164 54.7519 -64.3639 170.964 -99.8511 48.5395 -99.5287 PRESSAVG: 299200 -47.2246 3.94666 67.8554 49.1839 48.5586 100.441 98.8612 27.38 -93.2177 GPRESSAVG: 299200 -48.9448 4.04224 71.2902 55.24 42.1416 102.388 90.6311 18.8836 -84.1576 TIMING: 299200 CPU: 907.264, 0.00291575/step Wall: 907.264, 0.00291575/step, 0.162634 hours remaining, 208.496094 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: 299200 780.5779 2014.1960 1990.0877 120.4473 -206459.4628 17617.7785 105.8594 0.0000 34216.3892 -149614.1269 298.8202 -183830.5161 -149523.1925 297.9153 -158.9786 -124.3339 555912.8679 -30.6279 -30.3202 PRESSURE: 299240 280.012 -80.0013 45.5684 -7.08335 84.9763 28.3634 113.3 92.4385 -228.679 GPRESSURE: 299240 264.965 -41.1197 83.2725 1.96006 132.267 -6.22394 102.558 162.59 -159.051 PRESSAVG: 299240 29.6562 -186.021 -42.5688 -105.899 -44.9819 14.1129 -11.3786 42.7949 -66.309 GPRESSAVG: 299240 28.1984 -178.731 -42.0063 -105.531 -42.6626 14.5277 -24.8937 47.8537 -65.7283 TIMING: 299240 CPU: 907.38, 0.00288618/step Wall: 907.38, 0.00288618/step, 0.160953 hours remaining, 208.496094 MB of memory in use. ENERGY: 299240 755.4255 2048.7272 1969.8448 107.5277 -206754.8931 17892.1954 110.0059 0.0000 34170.1636 -149701.0030 298.4165 -183871.1666 -149604.2645 298.0986 45.4364 79.3937 556127.0289 -27.2116 -26.7308 PRESSURE: 299280 113.576 37.6454 134.776 37.3432 166.592 -41.9299 141.562 42.4161 -68.1498 GPRESSURE: 299280 121.701 31.5746 231.098 -1.443 231.523 -23.3004 64.8402 55.098 -48.6631 PRESSAVG: 299280 162.692 8.20703 -84.6886 47.1817 -0.847278 -83.3763 -36.9974 0.607557 -131.141 GPRESSAVG: 299280 164.833 6.24668 -77.5663 33.9247 -0.0198661 -79.5088 -29.3955 -5.2909 -134.058 TIMING: 299280 CPU: 907.496, 0.00290688/step Wall: 907.496, 0.00290688/step, 0.162075 hours remaining, 208.496094 MB of memory in use. ENERGY: 299280 752.9807 2050.1971 1997.3892 120.3628 -206953.4198 18101.2490 119.5860 0.0000 34052.2971 -149759.3579 297.3872 -183811.6550 -149662.0339 297.7338 70.6729 101.5203 556025.8626 10.2347 10.2517 PRESSURE: 299320 211.319 76.7917 -211.407 43.3202 -103.882 -44.0449 -220.628 28.026 -45.3285 GPRESSURE: 299320 280.273 38.6876 -220.324 120.841 -135.98 -4.30351 -130.722 8.92069 12.5972 PRESSAVG: 299320 101.706 48.943 -47.8411 33.4778 -39.2977 -2.77893 -40.4522 69.6539 -117.718 GPRESSAVG: 299320 105.787 46.7001 -64.1926 48.0105 -40.0422 -6.88046 -32.031 68.5321 -119.856 TIMING: 299320 CPU: 907.612, 0.00289449/step Wall: 907.612, 0.0028945/step, 0.161352 hours remaining, 208.496094 MB of memory in use. ENERGY: 299320 725.0921 2021.4572 1965.4494 105.5621 -206943.6109 18164.7136 121.3319 0.0000 34134.5339 -149705.4708 298.1054 -183840.0047 -149605.5925 296.3212 20.7027 52.2968 555910.1933 -18.4366 -18.0371 PRESSURE: 299360 178.569 79.0383 -46.6501 15.5131 33.3362 -123.86 -75.492 -44.2167 31.0032 GPRESSURE: 299360 225.575 81.5953 -74.5268 80.8432 76.9515 -58.9551 -5.59652 -57.4976 36.1463 PRESSAVG: 299360 103.565 81.4685 32.6842 28.0915 -109.587 -87.6357 20.0956 -16.2147 109.609 GPRESSAVG: 299360 102.683 80.6679 43.3101 19.4441 -108.496 -93.2214 6.39294 -13.6583 108.967 TIMING: 299360 CPU: 907.727, 0.00289306/step Wall: 907.727, 0.00289306/step, 0.16124 hours remaining, 208.496094 MB of memory in use. ENERGY: 299360 744.4186 2009.8826 1988.6334 104.6097 -206870.9689 18291.4316 115.8745 0.0000 33974.7473 -149641.3711 296.7099 -183616.1184 -149547.8473 297.2584 80.9694 112.8910 556186.5866 34.5291 34.3844 PRESSURE: 299400 42.3397 -11.1986 -11.0135 -115.714 -181.598 -104.768 -10.4277 -50.0015 37.1755 GPRESSURE: 299400 104.268 37.5387 58.0543 -126.881 -164.743 -77.3816 -62.1919 14.0275 63.7703 PRESSAVG: 299400 109.154 84.5411 6.64564 -0.230913 -45.6938 -65.3674 -16.1012 25.4967 -14.2704 GPRESSAVG: 299400 109.492 99.2113 -7.73557 -3.1745 -46.7118 -61.0233 -4.3203 31.5295 -13.6383 TIMING: 299400 CPU: 907.846, 0.00297574/step Wall: 907.846, 0.00297574/step, 0.165815 hours remaining, 208.632812 MB of memory in use. ENERGY: 299400 705.6395 2019.7066 1977.5960 111.4333 -206932.6164 17971.0186 105.6647 0.0000 34324.8217 -149716.7358 299.7672 -184041.5576 -149621.0084 298.0160 -34.0276 1.0984 555104.7970 16.3967 16.3806 PRESSURE: 299440 -35.1376 55.3079 -20.6463 -39.8533 195.308 -34.6086 -10.042 -100.383 242.462 GPRESSURE: 299440 27.514 94.5662 -29.2475 -127.774 224.026 -168.88 -36.1718 -32.6864 253.851 PRESSAVG: 299440 -29.1749 -19.7701 70.5478 -123.842 -2.68329 14.4664 90.1795 9.9598 65.5212 GPRESSAVG: 299440 -31.3606 -34.9673 82.9526 -125.34 -3.46071 22.5743 87.8324 3.07804 69.6121 TIMING: 299440 CPU: 907.963, 0.00291321/step Wall: 907.963, 0.00291321/step, 0.162298 hours remaining, 208.632812 MB of memory in use. ENERGY: 299440 721.9187 1998.9155 2019.8329 111.5507 -206965.2312 18171.6154 114.6375 0.0000 34102.9606 -149723.7998 297.8296 -183826.7604 -149627.9496 298.1707 134.2108 168.4638 555227.0999 11.2210 11.5969 PRESSURE: 299480 116.583 146.611 57.3439 101.281 203.696 148.277 11.2892 -33.1189 -158.315 GPRESSURE: 299480 159.672 182.951 36.7649 77.3257 229.255 137.395 56.9939 -25.0809 -134.436 PRESSAVG: 299480 6.15659 53.9974 60.4428 -20.8383 78.1214 161.989 39.0741 24.1366 -73.2492 GPRESSAVG: 299480 6.47326 56.3337 57.8737 -15.1649 78.0974 161.023 36.4365 29.6693 -73.5817 TIMING: 299480 CPU: 908.079, 0.00290115/step Wall: 908.079, 0.00290115/step, 0.161594 hours remaining, 208.632812 MB of memory in use. ENERGY: 299480 702.5983 2024.9811 1979.9367 125.5046 -206920.9926 18155.5672 119.7729 0.0000 34011.0325 -149801.5993 297.0268 -183812.6318 -149708.4969 296.9453 53.9880 84.8306 556533.0225 3.6763 3.6630 PRESSURE: 299520 -184.423 -40.0032 72.1059 -17.4739 -150.563 -31.7787 88.8326 -134.508 -228.366 GPRESSURE: 299520 -133.697 -45.9136 114.192 34.9611 -82.963 31.931 43.0468 -128.736 -251.694 PRESSAVG: 299520 25.9517 52.6103 116.875 45.7692 107.847 14.8181 91.4794 -126.449 -98.6014 GPRESSAVG: 299520 24.0319 54.7682 112.391 54.8803 116.737 15.2773 100.754 -133.669 -105.301 TIMING: 299520 CPU: 908.196, 0.0029291/step Wall: 908.196, 0.0029291/step, 0.163118 hours remaining, 208.632812 MB of memory in use. ENERGY: 299520 734.3959 1966.9010 2018.2030 106.3632 -206634.4829 17851.6816 118.2946 0.0000 34021.8780 -149816.7656 297.1215 -183838.6436 -149718.6175 297.9186 -187.7840 -156.1180 557394.1817 11.7324 11.8227 PRESSURE: 299560 -165.528 63.8711 237.778 113.308 -131.132 -146.373 228.749 -94.9002 -45.5801 GPRESSURE: 299560 -167.109 118.046 263.581 34.012 -76.1178 -118.302 126.483 -15.2577 18.1132 PRESSAVG: 299560 -162.136 -56.6821 42.4622 -26.0288 -43.224 -58.113 68.9667 -92.497 59.757 GPRESSAVG: 299560 -162.33 -49.8752 41.6927 -42.6038 -50.8158 -62.122 76.4718 -89.3273 67.1792 TIMING: 299560 CPU: 908.312, 0.00290481/step Wall: 908.312, 0.00290482/step, 0.161734 hours remaining, 208.632812 MB of memory in use. ENERGY: 299560 743.9227 2016.6336 1989.0363 111.4356 -206541.3446 17813.4768 110.9304 0.0000 34025.0055 -149730.9037 297.1488 -183755.9091 -149638.1957 297.1042 -114.0799 -75.0379 557306.2040 -48.5342 -48.6555 PRESSURE: 299600 -460.812 -21.0405 191.047 105.934 106.34 -21.9105 96.4512 87.8735 -50.2257 GPRESSURE: 299600 -424.854 -29.6971 199.915 50.5305 115.831 28.5267 103.792 17.9688 7.46768 PRESSAVG: 299600 -225.29 80.3346 182.89 172.953 176.808 -72.2383 121.681 10.2146 37.1413 GPRESSAVG: 299600 -219.032 72.7845 181.325 178.382 170.627 -58.3545 110.387 2.25591 36.6087 TIMING: 299600 CPU: 908.427, 0.00287716/step Wall: 908.427, 0.00287716/step, 0.160162 hours remaining, 208.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 299600 711.8669 2009.2906 1974.3655 113.8939 -206202.6404 17560.9698 109.2668 0.0000 33940.2807 -149782.7062 296.4089 -183722.9869 -149685.3311 296.3476 -134.8993 -100.5184 556801.9410 -3.7800 -3.9320 PRESSURE: 299640 -79.3076 -190.419 56.9806 -55.5581 -175.977 -155.628 46.4987 27.6114 -230.794 GPRESSURE: 299640 -50.5797 -115.924 115.227 -66.808 -166.59 -139.746 -36.924 -6.79806 -163.917 PRESSAVG: 299640 13.0904 -191.793 161.02 -55.903 34.4931 -129.005 108.652 25.4735 -13.963 GPRESSAVG: 299640 8.88469 -196.993 167.247 -52.537 41.1142 -141.513 107.994 31.9552 -15.5797 TIMING: 299640 CPU: 908.545, 0.0029327/step Wall: 908.545, 0.0029327/step, 0.163221 hours remaining, 208.632812 MB of memory in use. ENERGY: 299640 751.9561 2073.4990 1986.8448 105.8579 -206339.8770 17567.7866 113.7581 0.0000 34021.8851 -149718.2895 297.1216 -183740.1746 -149625.2879 297.6401 -162.0262 -127.0289 556570.4723 11.2069 11.4730 PRESSURE: 299680 -106.156 1.32906 130.341 119.792 -50.1702 -206.562 72.0194 -26.1479 -141.268 GPRESSURE: 299680 -127.158 -8.21327 183.117 90.8557 44.0563 -279.987 -19.6236 -31.6344 -118.661 PRESSAVG: 299680 -23.1167 -105.154 128.084 20.498 49.8751 -141.072 90.9593 51.3973 89.5915 GPRESSAVG: 299680 -23.4777 -97.8942 112.109 22.3277 47.8055 -136.691 95.1183 41.9665 90.7343 TIMING: 299680 CPU: 908.661, 0.002906/step Wall: 908.661, 0.002906/step, 0.161703 hours remaining, 208.632812 MB of memory in use. ENERGY: 299680 755.8276 2004.5121 1989.9067 111.8611 -206766.7824 17998.8393 110.5365 0.0000 34014.5734 -149780.7256 297.0577 -183795.2989 -149684.8734 296.4766 -99.1982 -67.2543 556295.4034 38.7833 38.3540 PRESSURE: 299720 87.982 -84.2437 41.6169 -86.3283 181.071 -11.1135 13.6363 69.3404 -120.712 GPRESSURE: 299720 128.231 -39.1385 97.0457 -150.457 228.493 -10.9397 -38.904 78.3486 -109.099 PRESSAVG: 299720 -82.0046 -82.2877 20.0296 -22.3042 148.184 -162.154 -19.9216 -25.379 -88.6117 GPRESSAVG: 299720 -83.8701 -89.7059 29.583 -21.0978 150.245 -168.19 -24.4502 -15.4891 -88.4008 TIMING: 299720 CPU: 908.778, 0.00292624/step Wall: 908.778, 0.00292624/step, 0.162797 hours remaining, 208.632812 MB of memory in use. ENERGY: 299720 715.6988 2024.7013 1986.5784 106.4342 -206960.0824 18066.9412 118.4712 0.0000 34135.9094 -149805.3479 298.1174 -183941.2573 -149703.4806 297.3501 49.4471 82.5419 556434.3368 -7.4775 -7.3418 PRESSURE: 299760 -176.951 120.149 20.9122 51.6678 -19.2942 -144.389 24.8705 -156.513 -128.056 GPRESSURE: 299760 -127.403 184.238 -54.2731 21.0735 58.3623 -124.444 82.1322 -164.599 -170.204 PRESSAVG: 299760 -101.425 4.33221 21.2539 -28.5232 130.001 -55.6623 9.97558 -31.6672 5.9652 GPRESSAVG: 299760 -102.386 16.085 19.0004 -30.1002 131.362 -58.8415 22.2392 -36.7069 5.45772 TIMING: 299760 CPU: 908.893, 0.00288553/step Wall: 908.893, 0.00288553/step, 0.160499 hours remaining, 208.632812 MB of memory in use. ENERGY: 299760 751.2209 2013.1050 1976.8743 126.1767 -206720.7615 17845.9272 115.2374 0.0000 34096.0207 -149796.1994 297.7690 -183892.2201 -149696.2653 296.9289 -108.1004 -79.7481 556962.1198 11.5137 11.4779 PRESSURE: 299800 -97.5347 -42.8369 55.715 -158.909 146.836 50.2036 14.3584 -26.7925 24.954 GPRESSURE: 299800 -46.8561 -83.5457 83.4634 -128.038 134.336 -36.7243 -100.073 -19.8537 89.8571 PRESSAVG: 299800 -101.834 17.2493 -9.21457 -89.5239 45.0599 8.0636 -28.314 -30.1866 25.0563 GPRESSAVG: 299800 -99.9863 6.83796 -2.26856 -84.1818 40.601 8.21267 -46.368 -20.0741 27.2281 TIMING: 299800 CPU: 909.01, 0.00290342/step Wall: 909.01, 0.00290342/step, 0.161462 hours remaining, 208.632812 MB of memory in use. ENERGY: 299800 726.1439 2030.4489 2020.2170 115.4544 -206464.1488 17809.2033 118.4761 0.0000 33844.1235 -149800.0818 295.5691 -183644.2053 -149711.5707 297.1917 24.7517 59.1124 556502.5840 -10.5727 -10.7191 PRESSURE: 299840 60.3002 55.2223 56.8632 -42.9073 -5.89209 130.032 12.3475 59.6161 170.856 GPRESSURE: 299840 84.2582 114.418 71.9333 14.2087 30.1444 135.868 31.1412 117.952 203.724 PRESSAVG: 299840 22.7402 -72.0062 71.6663 -183.734 79.2295 243.605 31.8929 150.57 -120.46 GPRESSAVG: 299840 22.6147 -58.2983 70.5355 -193.87 80.2612 248.258 38.87 147.138 -122.355 TIMING: 299840 CPU: 909.127, 0.00294643/step Wall: 909.127, 0.00294643/step, 0.163822 hours remaining, 208.632812 MB of memory in use. ENERGY: 299840 710.0547 2034.4236 1978.0046 102.0333 -206395.3511 17836.6441 112.4094 0.0000 33895.8456 -149725.9358 296.0208 -183621.7814 -149633.5644 296.4476 75.0879 106.0424 554755.7987 -6.1635 -6.4930 PRESSURE: 299880 2.63395 -69.8382 48.0336 -126.573 77.2805 -87.1575 -12.2631 -89.4824 251.908 GPRESSURE: 299880 70.5462 7.83047 115.585 -70.3112 113.19 -114.094 -48.9243 -66.4924 246.817 PRESSAVG: 299880 22.8015 1.46978 55.3225 -72.9893 -107.45 6.36774 -7.15821 -41.5864 92.7371 GPRESSAVG: 299880 19.9416 0.0537653 57.6493 -63.9824 -104.128 8.37566 -9.43548 -50.9472 93.2078 TIMING: 299880 CPU: 909.245, 0.00294438/step Wall: 909.245, 0.00294438/step, 0.163675 hours remaining, 208.632812 MB of memory in use. ENERGY: 299880 709.4270 2024.6216 1978.9607 120.8010 -206599.3507 17987.6183 115.1635 0.0000 33932.4706 -149730.2879 296.3407 -183662.7585 -149629.5796 296.6861 110.6074 143.5176 555420.9310 2.6960 3.0070 PRESSURE: 299920 172.03 -72.992 -53.1291 -31.2518 165.884 -81.6035 -62.1219 -34.6692 -35.5753 GPRESSURE: 299920 182.931 -18.3939 -80.6181 -72.7678 181.094 -11.9237 -74.5925 -24.6 22.3437 PRESSAVG: 299920 -28.5511 -80.9634 58.5728 -90.8625 155.468 -47.1114 24.8129 -6.92988 -64.5192 GPRESSAVG: 299920 -23.996 -82.6239 52.5032 -102.389 152.298 -51.9001 29.7018 -3.36788 -66.6835 TIMING: 299920 CPU: 909.362, 0.00292164/step Wall: 909.362, 0.00292164/step, 0.162378 hours remaining, 208.632812 MB of memory in use. ENERGY: 299920 767.1176 2041.0399 1983.4052 100.0453 -207001.4865 18214.3274 117.0401 0.0000 34081.4333 -149697.0778 297.6416 -183778.5111 -149603.5569 297.7680 100.7796 128.7897 555516.1306 20.7993 20.5397 PRESSURE: 299960 241.135 -207.697 75.7054 -137.231 95.94 -24.8989 106.392 -1.26168 -185.61 GPRESSURE: 299960 282.86 -234.786 77.486 -123.131 122.01 -6.10483 102.829 -53.5065 -158.013 PRESSAVG: 299960 181.61 -68.2274 -47.7242 -1.20043 -9.64277 97.606 -31.6346 130.456 -92.9297 GPRESSAVG: 299960 179.111 -79.1262 -52.1414 7.57275 -7.40885 95.7798 -29.1536 133.372 -92.0223 TIMING: 299960 CPU: 909.478, 0.00289132/step Wall: 909.478, 0.00289132/step, 0.160661 hours remaining, 208.632812 MB of memory in use. ENERGY: 299960 717.2596 2005.8279 2004.0672 100.5287 -206713.0162 17996.3470 117.6470 0.0000 34040.8914 -149730.4475 297.2876 -183771.3389 -149636.7343 297.1235 50.4882 82.2854 555261.9971 26.3458 26.5600 PRESSURE: 300000 -255.326 -174.122 -289.251 -57.6023 21.8666 62.1823 -218.645 34.6633 -293.237 GPRESSURE: 300000 -208.939 -161.99 -200.677 -48.4174 -17.5 109.17 -237.042 27.5487 -209.355 PRESSAVG: 300000 21.5998 -197.246 -44.8581 -101.29 31.3225 34.9155 -0.876008 39.4069 -198.559 GPRESSAVG: 300000 20.4756 -191.581 -28.5879 -94.7948 32.4168 38.9392 -2.45524 39.3542 -198.861 TIMING: 300000 CPU: 909.596, 0.00295133/step Wall: 909.596, 0.00295133/step, 0.163963 hours remaining, 208.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 719.3913 2092.7869 1984.2312 111.0836 -206310.6213 17598.1592 112.3303 0.0000 33965.2021 -149727.4368 296.6266 -183692.6389 -149629.2158 296.9899 -175.5654 -145.2645 555903.3653 -48.5455 -48.6562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 300040 -8.11214 -19.9393 -29.2144 33.6442 -217.021 87.7581 7.34629 -33.4377 46.4551 GPRESSURE: 300040 -40.8247 -50.0107 -86.242 40.2715 -131.753 114.687 29.7661 -2.51546 86.4886 PRESSAVG: 300040 69.6483 -111.316 -8.25141 -22.4599 -67.2703 139.041 42.396 52.5303 29.6284 GPRESSAVG: 300040 73.3197 -122.878 -12.5608 -28.609 -68.7506 142.419 37.0358 50.8124 28.2758 TIMING: 300040 CPU: 909.753, 0.0039292/step Wall: 909.753, 0.00392919/step, 0.218245 hours remaining, 208.632812 MB of memory in use. ENERGY: 300040 749.1341 2013.2051 2002.7706 119.8250 -206256.3045 17703.5777 105.6728 0.0000 33884.9721 -149677.1470 295.9259 -183562.1191 -149582.0550 296.5538 -59.5594 -28.6962 555720.9883 10.6688 10.9483 PRESSURE: 300080 -182.31 -69.9685 29.9656 -31.8878 -101.341 10.9495 41.5433 -136.299 -370.817 GPRESSURE: 300080 -129.036 2.07177 68.9094 -72.9127 -101.43 31.0348 83.7931 -144.461 -334.826 PRESSAVG: 300080 -62.405 -99.4646 73.4804 -63.5338 -80.6964 -17.5191 101.154 -149.52 34.6205 GPRESSAVG: 300080 -61.0578 -82.7597 58.834 -76.3564 -87.0538 -22.1972 105.599 -145.143 40.0079 TIMING: 300080 CPU: 909.869, 0.00291234/step Wall: 909.869, 0.00291235/step, 0.161732 hours remaining, 208.632812 MB of memory in use. ENERGY: 300080 721.1023 2054.9774 1993.5307 110.1351 -206324.1820 17627.9186 110.2832 0.0000 34073.0940 -149633.1408 297.5688 -183706.2348 -149537.4794 296.5316 -218.1557 -188.4308 556351.5361 -36.1603 -36.0345 PRESSURE: 300120 6.06768 -48.0139 133.287 -81.0321 -327.881 3.16873 148.366 -31.8028 -275.14 GPRESSURE: 300120 67.2304 -31.7129 118.699 -41.5888 -275.742 0.60337 72.3126 -30.1283 -284.921 PRESSAVG: 300120 105.234 -101.705 160.601 -81.2546 -78.0499 -1.72813 172.889 -86.3309 -120.493 GPRESSAVG: 300120 92.5837 -100.93 166.736 -71.6618 -72.2744 4.80665 172.697 -84.7287 -113.273 TIMING: 300120 CPU: 909.986, 0.00290543/step Wall: 909.986, 0.00290543/step, 0.161316 hours remaining, 208.632812 MB of memory in use. ENERGY: 300120 728.2262 2032.5773 1991.8826 111.9677 -205849.7649 17417.2373 119.7238 0.0000 33859.9186 -149588.2313 295.7071 -183448.1499 -149487.1354 297.3124 -198.9845 -164.4775 556145.3800 -31.1030 -30.9878 PRESSURE: 300160 89.0142 162.703 221.09 40.54 31.8431 -136.482 175.012 -152.298 -125.817 GPRESSURE: 300160 75.3113 127.625 287.564 62.9074 93.729 -117.663 142.092 -132.212 -77.6469 PRESSAVG: 300160 147.682 32.8477 106.908 -59.3095 -11.898 -51.4162 85.9707 -66.4117 -4.37706 GPRESSAVG: 300160 158.906 28.0342 106.528 -64.1045 -12.4043 -54.9931 85.1902 -68.076 -13.3333 TIMING: 300160 CPU: 910.102, 0.00290292/step Wall: 910.102, 0.00290292/step, 0.161144 hours remaining, 208.632812 MB of memory in use. ENERGY: 300160 731.6559 2092.3884 1981.4938 124.1878 -206286.1745 17767.3847 108.5237 0.0000 33967.2438 -149513.2964 296.6444 -183480.5402 -149419.6246 296.4000 -1.6533 30.4645 555202.5051 43.8025 44.3894 PRESSURE: 300200 307.858 65.968 255.184 -81.2506 145.474 -50.2532 273.094 -47.6083 400.871 GPRESSURE: 300200 310.875 145.642 276.736 -49.1537 202.562 -75.4029 187.375 15.3521 428.26 PRESSAVG: 300200 -12.58 60.3458 260.351 -70.1082 45.4846 56.5903 248.687 42.412 -135.454 GPRESSAVG: 300200 -16.5403 61.0721 256.511 -65.564 48.7 53.0405 250.191 35.0213 -135.158 TIMING: 300200 CPU: 910.219, 0.00292736/step Wall: 910.219, 0.00292737/step, 0.162469 hours remaining, 208.632812 MB of memory in use. ENERGY: 300200 687.1040 2081.3803 1991.1447 126.0064 -206260.6382 17842.5664 106.8239 0.0000 33918.7997 -149506.8128 296.2213 -183425.6125 -149421.4845 297.3027 284.7343 313.8991 554366.4024 -34.1832 -34.3326 PRESSURE: 300240 -68.5774 24.2869 187.157 -85.436 106.073 -18.2986 230.552 53.2985 -23.174 GPRESSURE: 300240 -8.96467 91.3024 213.344 -123.855 98.4818 46.6379 264.738 58.0007 27.4252 PRESSAVG: 300240 59.6917 76.8257 127.56 -71.5307 76.5026 51.4435 157.108 83.8931 11.9532 GPRESSAVG: 300240 63.6585 76.9944 139.604 -79.838 77.3924 47.4752 151.313 87.4604 6.89352 TIMING: 300240 CPU: 910.336, 0.00293187/step Wall: 910.336, 0.00293186/step, 0.162686 hours remaining, 208.632812 MB of memory in use. ENERGY: 300240 701.7380 2092.2895 1979.6688 112.8995 -206283.5811 17660.6067 114.9537 0.0000 34066.1445 -149555.2805 297.5081 -183621.4250 -149464.4521 297.6988 4.7737 38.9808 554594.3606 49.3825 49.3148 PRESSURE: 300280 -282.572 69.5866 113.706 59.7534 -64.1954 -13.3761 52.6885 111.035 -342.113 GPRESSURE: 300280 -305.091 91.1632 178.639 53.7801 -20.7345 -8.71122 -32.4673 96.4205 -257.525 PRESSAVG: 300280 7.43461 12.7424 100.958 -36.0239 60.3642 30.5096 99.8458 136.291 13.6602 GPRESSAVG: 300280 4.72483 5.31066 96.2003 -14.5678 59.3027 38.5093 108.115 133.918 17.6797 TIMING: 300280 CPU: 910.453, 0.00291872/step Wall: 910.453, 0.00291871/step, 0.161924 hours remaining, 208.632812 MB of memory in use. ENERGY: 300280 719.5909 2086.7443 1974.5980 106.0606 -205758.8300 17404.2362 121.5443 0.0000 33875.9970 -149470.0586 295.8475 -183346.0556 -149381.5565 296.8386 -229.6267 -194.4501 555727.2022 27.1530 27.2357 LDB: ============= START OF LOAD BALANCING ============== 913.862 LDB: ============== END OF LOAD BALANCING =============== 913.863 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 913.864 PRESSURE: 300320 -68.3472 -38.3361 164.207 27.103 27.1511 -39.5822 35.0354 54.3965 73.757 GPRESSURE: 300320 -38.6255 8.55598 147.643 15.4091 16.2403 8.57828 -36.6744 29.3325 148.964 PRESSAVG: 300320 -102.96 -59.3505 120.472 -33.5018 -52.8134 -1.01254 12.5526 111.8 105.249 GPRESSAVG: 300320 -98.9923 -56.8307 123.745 -41.002 -56.7436 -3.12412 1.94919 113.454 105.233 TIMING: 300320 CPU: 910.572, 0.00298689/step Wall: 910.572, 0.00298689/step, 0.165673 hours remaining, 206.386719 MB of memory in use. ENERGY: 300320 735.2608 2051.0971 1965.9594 134.6049 -206648.6553 17987.7243 124.4918 0.0000 34168.5884 -149480.9285 298.4028 -183649.5168 -149391.0183 297.0910 10.8536 42.1930 555289.8808 -16.8415 -16.8341 PRESSURE: 300360 -6.9909 5.42608 297.968 77.3169 58.1007 -189.252 80.5837 -144.786 36.4394 GPRESSURE: 300360 -24.7372 -22.9854 329.324 41.0823 72.3846 -174.862 46.1761 -169.744 120.139 PRESSAVG: 300360 -148.405 -109.716 231.269 -32.463 -0.24936 26.9079 52.3453 102.268 83.9725 GPRESSAVG: 300360 -155.641 -109.075 231.541 -28.8506 6.33197 14.2445 57.0252 112.5 84.1062 TIMING: 300360 CPU: 910.69, 0.00292862/step Wall: 910.69, 0.00292862/step, 0.162408 hours remaining, 206.425781 MB of memory in use. ENERGY: 300360 751.0860 2057.4038 1983.0404 113.3079 -206333.5807 17788.4740 116.9124 0.0000 33978.9138 -149544.4423 296.7463 -183523.3561 -149449.8593 297.4010 29.1831 55.9289 554941.7259 -21.5607 -21.7341 LDB: ============= START OF LOAD BALANCING ============== 914.157 LDB: Largest compute 4820 load 0.028268 is 24.0% of average load 0.117834 LDB: Average compute 0.001716 is 1.5% of average load 0.117834 LDB: TIME 914.159 LOAD: AVG 0.117834 MAX 0.160363 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.426 MB LDB: TIME 914.16 LOAD: AVG 0.117834 MAX 0.160363 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.434 MB LDB: TIME 914.16 LOAD: AVG 0.117834 MAX 0.160363 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 914.162 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 914.166 PRESSURE: 300400 79.3363 -172.819 29.4591 -94.8976 -129.711 -217.835 -108.609 -149.629 198.625 GPRESSURE: 300400 63.9524 -147.121 31.7446 -83.6036 -45.7573 -225.54 -147.462 -117.739 229.8 PRESSAVG: 300400 -71.3028 6.35234 149.779 76.7168 -47.1851 -124.295 -38.4522 -78.839 120.285 GPRESSAVG: 300400 -69.7251 2.58423 142.5 75.7549 -49.505 -109.983 -31.3221 -87.8826 122.157 TIMING: 300400 CPU: 910.815, 0.00314141/step Wall: 910.815, 0.00314141/step, 0.174174 hours remaining, 208.773438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300400 707.2042 2041.1252 1991.3428 113.1571 -206325.7175 17808.4332 115.0830 0.0000 33963.6103 -149585.7618 296.6127 -183549.3721 -149485.1735 297.6672 49.4167 82.6649 555573.4994 0.5989 0.9758 PRESSURE: 300440 29.6525 63.2655 151.409 111.58 -291.176 -49.1851 150.164 -32.9979 12.3321 GPRESSURE: 300440 32.935 88.9682 174.903 83.3179 -254.61 -42.1632 134.824 -15.1148 60.4798 PRESSAVG: 300440 48.4061 -26.2417 94.5013 34.851 -97.3049 -181.771 16.3786 -135.459 -42.6998 GPRESSAVG: 300440 50.0965 -24.1363 91.774 28.6276 -104.396 -180.639 13.415 -138.991 -39.8389 TIMING: 300440 CPU: 910.933, 0.00294293/step Wall: 910.933, 0.00294293/step, 0.163137 hours remaining, 208.785156 MB of memory in use. ENERGY: 300440 719.0152 2077.3533 1969.6799 119.5471 -206208.1198 17651.6560 109.5938 0.0000 33981.1089 -149580.1656 296.7655 -183561.2745 -149485.0898 297.2207 -83.0637 -53.7317 555861.1306 -30.5329 -31.3796 PRESSURE: 300480 -138.335 58.3653 -95.055 44.2925 38.1478 -69.3994 38.1085 -38.9462 -175.367 GPRESSURE: 300480 -122.647 64.2803 -96.2902 133.277 51.0302 -174.499 66.6336 8.09233 -91.9323 PRESSAVG: 300480 73.3368 52.9159 -35.9574 79.7483 -210.391 -78.9818 37.5017 -46.9311 80.5947 GPRESSAVG: 300480 78.1388 58.9515 -32.5163 80.2166 -207.67 -96.1448 34.6359 -42.5356 73.475 TIMING: 300480 CPU: 911.052, 0.00298385/step Wall: 911.052, 0.00298385/step, 0.165372 hours remaining, 208.785156 MB of memory in use. ENERGY: 300480 748.6860 2062.6390 1973.4812 117.9659 -206147.9051 17729.6952 116.0960 0.0000 33849.8847 -149549.4571 295.6195 -183399.3419 -149459.7236 297.0076 -91.8514 -54.5163 556906.6307 -18.8199 -18.6854 PRESSURE: 300520 -165.685 -2.43504 -145.552 -57.2865 19.1489 34.3484 -22.9127 64.5156 305.81 GPRESSURE: 300520 -167.704 64.6152 -170.849 -64.3246 52.4612 -55.2336 2.41808 90.2749 359.329 PRESSAVG: 300520 -166.244 -19.4889 -118.073 -54.498 -26.3552 85.8723 7.67411 107.758 54.9714 GPRESSAVG: 300520 -174.717 -12.9517 -129.293 -58.9724 -22.7483 112.057 15.6333 105.035 59.1992 TIMING: 300520 CPU: 911.169, 0.00292278/step Wall: 911.169, 0.00292278/step, 0.161955 hours remaining, 208.785156 MB of memory in use. ENERGY: 300520 727.9938 2076.8732 1987.5816 127.9134 -206608.7485 17950.3799 121.8317 0.0000 34063.5366 -149552.6385 297.4853 -183616.1750 -149453.2139 296.3660 53.0914 81.3618 555602.5628 -45.8758 -46.0886 PRESSURE: 300560 45.0515 29.4114 -30.6071 -51.3409 -211.4 119.836 -61.1187 109.333 -51.7253 GPRESSURE: 300560 29.8914 -25.3936 -9.75669 2.35874 -156.825 15.7946 11.7285 172.648 19.2988 PRESSAVG: 300560 6.95945 125.151 30.2289 49.9697 -120.679 4.49982 65.5633 24.3237 186.869 GPRESSAVG: 300560 4.6456 115.109 45.5618 60.3379 -119.922 -5.50547 60.4411 16.4352 188.16 TIMING: 300560 CPU: 911.286, 0.00293244/step Wall: 911.286, 0.00293244/step, 0.162457 hours remaining, 209.007812 MB of memory in use. ENERGY: 300560 737.8074 1990.7119 1988.7419 103.4115 -206334.1508 17650.8451 126.8485 0.0000 34169.6328 -149566.1517 298.4119 -183735.7845 -149470.1098 297.9655 -72.6913 -35.8784 555774.1710 24.3833 24.2944 PRESSURE: 300600 -61.2021 157.717 253.801 70.094 -197.773 -165.777 202.346 -169.207 155.819 GPRESSURE: 300600 38.9333 164.764 206.843 35.0551 -220.001 -165.091 181.623 -99.698 188.751 PRESSAVG: 300600 60.2906 17.3106 25.5094 -61.0635 -95.616 -32.0632 -24.0744 -37.2127 142.281 GPRESSAVG: 300600 66.4889 21.7007 16.2545 -66.2105 -100.342 -30.4633 -26.7022 -27.295 141.41 TIMING: 300600 CPU: 911.404, 0.00292919/step Wall: 911.404, 0.00292919/step, 0.162245 hours remaining, 209.007812 MB of memory in use. ENERGY: 300600 745.6623 2052.4688 1970.2628 112.8544 -206334.1305 17753.0359 126.4950 0.0000 33997.3278 -149576.0234 296.9071 -183573.3512 -149478.8577 297.9837 -34.3852 2.5609 555699.7866 35.6518 35.8522 PRESSURE: 300640 -45.8976 43.2049 18.4742 20.8517 -219.277 -287.329 4.88904 -232.087 56.9613 GPRESSURE: 300640 -16.382 32.8827 69.4407 58.157 -141.902 -235.472 -82.1809 -245.594 42.1498 PRESSAVG: 300640 87.4726 98.0365 68.2313 25.2661 -130.104 -109.225 49.9051 -78.1427 22.3281 GPRESSAVG: 300640 93.3057 90.5955 70.0221 33.8744 -127.635 -111.475 42.7813 -78.9675 14.5065 TIMING: 300640 CPU: 911.521, 0.00292361/step Wall: 911.521, 0.00292361/step, 0.161903 hours remaining, 209.007812 MB of memory in use. ENERGY: 300640 746.9470 2081.5460 1981.3160 114.1849 -206465.3423 17632.9728 112.1032 0.0000 34149.6135 -149646.6589 298.2371 -183796.2724 -149553.0314 297.8834 -69.4044 -38.7115 555133.1199 -6.7678 -6.6074 PRESSURE: 300680 26.4258 -70.6745 109.202 -10.5745 -135.934 -73.4461 132.814 101.329 20.2131 GPRESSURE: 300680 43.1381 -109.667 94.0166 12.0313 -122.454 -25.6106 142.881 1.91807 88.3377 PRESSAVG: 300680 54.6206 -16.35 -23.9915 9.86726 -126.675 -199.607 -27.9115 -87.1393 139.618 GPRESSAVG: 300680 46.704 -12.6015 -22.3242 -0.231368 -120.717 -202.798 -24.7968 -88.1767 142.011 TIMING: 300680 CPU: 911.638, 0.0029279/step Wall: 911.638, 0.0029279/step, 0.162108 hours remaining, 209.007812 MB of memory in use. ENERGY: 300680 779.9479 2005.7465 1972.8260 126.2818 -206557.2985 17800.8170 113.6513 0.0000 34143.6023 -149614.4256 298.1846 -183758.0279 -149518.1205 298.1612 -29.7649 3.0074 554689.1104 22.5210 22.6661 PRESSURE: 300720 -41.5936 28.0839 -35.0992 132.108 48.1489 -139.026 61.1174 60.4354 61.2916 GPRESSURE: 300720 41.4377 28.4957 38.5734 145.863 76.9935 -141.517 31.0309 29.2805 42.2112 PRESSAVG: 300720 84.5668 -63.5112 -83.3428 22.8527 -21.4583 -165.205 -18.8932 26.4799 -83.8531 GPRESSAVG: 300720 84.8316 -67.5253 -73.5463 23.4112 -25.5122 -167.092 -18.1223 24.9316 -80.5598 TIMING: 300720 CPU: 911.754, 0.00291948/step Wall: 911.754, 0.00291947/step, 0.161609 hours remaining, 209.007812 MB of memory in use. ENERGY: 300720 751.5252 2066.4234 1960.4709 134.2085 -206739.1345 18062.6410 118.5003 0.0000 34161.5929 -149483.7723 298.3417 -183645.3652 -149387.0565 297.1411 22.6156 53.5475 554679.3858 -6.9148 -7.0801 PRESSURE: 300760 252.449 39.6309 -100.806 151.142 71.7093 -119.02 -24.846 34.3215 159.272 GPRESSURE: 300760 249.21 -17.1657 -88.4432 224.172 128.683 -95.6033 -13.2323 54.0305 204.836 PRESSAVG: 300760 78.079 -36.0522 -113.769 70.3458 -23.2733 -48.5937 -15.129 137.282 105.521 GPRESSAVG: 300760 74.6889 -32.106 -120.299 73.594 -22.4662 -35.5936 -8.541 135.018 108.627 TIMING: 300760 CPU: 911.871, 0.00290657/step Wall: 911.871, 0.00290657/step, 0.160862 hours remaining, 209.007812 MB of memory in use. ENERGY: 300760 743.4420 2046.6324 1971.4673 121.0432 -206578.1911 18090.0661 111.6357 0.0000 34066.3367 -149427.5678 297.5098 -183493.9044 -149337.1450 298.4728 161.1437 194.2431 554231.6874 53.4421 53.6165 PRESSURE: 300800 -157.486 -16.1842 85.0833 59.0623 49.4464 177.429 81.9984 227.335 -202.775 GPRESSURE: 300800 -91.0275 38.2368 120.454 82.8161 20.0973 151.171 92.195 223.447 -136.088 PRESSAVG: 300800 78.5257 -95.3256 0.244353 8.82602 21.5162 57.8638 41.3848 160.505 -50.5371 GPRESSAVG: 300800 79.2896 -90.2985 -3.33206 8.3025 21.1821 47.5453 42.3604 162.229 -50.5946 TIMING: 300800 CPU: 911.986, 0.00288368/step Wall: 911.986, 0.00288368/step, 0.159564 hours remaining, 209.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300800 735.7215 2066.7839 1986.3730 116.8804 -206519.9534 17957.3318 110.6597 0.0000 34090.2804 -149455.9226 297.7189 -183546.2031 -149358.2925 298.0743 -103.6047 -69.0062 555441.2835 16.5016 16.6257 PRESSURE: 300840 -69.5779 -124.632 -103.121 -74.218 198.474 -26.5189 -168.596 50.2066 -131.128 GPRESSURE: 300840 -6.88031 -77.1127 -55.3207 -78.641 199.157 32.391 -244.307 71.0153 -107.189 PRESSAVG: 300840 -25.4398 -1.36839 56.8111 56.6868 -3.69948 5.53425 14.156 61.2803 -78.6947 GPRESSAVG: 300840 -23.3886 -12.4739 56.0322 60.7454 -1.22565 13.5879 11.4275 64.8746 -85.0824 TIMING: 300840 CPU: 912.101, 0.00287463/step Wall: 912.101, 0.00287462/step, 0.159031 hours remaining, 209.007812 MB of memory in use. ENERGY: 300840 697.8429 2024.5696 1978.8942 119.3286 -206512.3742 17894.3085 118.1651 0.0000 34203.5638 -149475.7016 298.7082 -183679.2654 -149387.6821 297.3880 -0.7439 28.3626 555738.2086 -35.9446 -36.5655 PRESSURE: 300880 -103.524 4.53266 -85.047 39.6578 233.448 -226.167 -107.329 -101.329 40.6092 GPRESSURE: 300880 -24.3095 14.91 -74.9677 35.3838 225.328 -262.559 -108.654 -77.3641 75.0288 PRESSAVG: 300880 50.3872 -22.9522 -17.2286 24.3497 220.551 -44.996 -59.3626 65.9769 -220.267 GPRESSAVG: 300880 50.0961 -12.5546 -7.84438 11.431 215.326 -51.6185 -63.4498 65.2898 -213 TIMING: 300880 CPU: 912.216, 0.00286893/step Wall: 912.216, 0.00286893/step, 0.158684 hours remaining, 209.007812 MB of memory in use. ENERGY: 300880 736.8107 2056.4081 1987.1491 128.8180 -206468.8736 17900.4960 115.7209 0.0000 34045.6607 -149497.8100 297.3292 -183543.4707 -149405.9626 298.7914 56.8447 92.0157 556624.7953 16.8903 17.4739 PRESSURE: 300920 -27.4112 -21.3139 32.7893 -9.17949 -79.2991 -65.8334 33.3493 58.1558 -100.238 GPRESSURE: 300920 -18.5504 -34.2017 15.0933 3.17402 -31.9598 -43.266 73.5051 -43.8886 -55.802 PRESSAVG: 300920 45.3607 -12.4058 -14.714 20.835 -15.6899 -20.0772 -27.7358 105.125 70.88 GPRESSAVG: 300920 48.8201 -22.1709 -14.6645 34.9288 -17.8416 -22.8551 -24.8569 109.001 69.1149 TIMING: 300920 CPU: 912.331, 0.00288956/step Wall: 912.331, 0.00288956/step, 0.159792 hours remaining, 209.007812 MB of memory in use. ENERGY: 300920 720.3760 2079.2484 1974.0528 111.7136 -206464.8868 17810.6098 117.9374 0.0000 34127.6964 -149523.2524 298.0457 -183650.9488 -149427.7604 298.1039 -68.9828 -35.4374 557093.5227 33.5169 33.3645 PRESSURE: 300960 -424.224 -32.1263 144.464 -52.0754 -177.756 -100.548 154.42 -12.1678 -99.3976 GPRESSURE: 300960 -413.479 -32.7431 191.485 57.8003 -85.6104 -89.3527 156.761 -18.5371 -107.98 PRESSAVG: 300960 -38.1955 51.3145 8.16782 35.3789 -41.9886 -77.9369 6.5885 44.1391 -13.556 GPRESSAVG: 300960 -36.2521 59.5523 11.6528 32.6069 -37.8957 -80.9639 3.26304 49.9207 -21.6919 TIMING: 300960 CPU: 912.453, 0.00303368/step Wall: 912.453, 0.00303367/step, 0.167729 hours remaining, 209.007812 MB of memory in use. ENERGY: 300960 735.8064 2065.2829 2002.0431 115.5883 -205996.4715 17460.5155 124.2332 0.0000 34015.4751 -149477.5269 297.0656 -183493.0020 -149382.9602 297.1819 -233.7923 -202.3566 557293.7079 -31.2467 -31.9465 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 301000 WRITING COORDINATES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 301000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 301000 -329.279 24.6353 -57.302 45.3333 -266.803 -93.983 -21.8466 -120.274 -320.827 GPRESSURE: 301000 -320.914 -9.77388 -108.719 84.4927 -228.631 -9.69782 70.3907 -172.66 -268.147 PRESSAVG: 301000 -150.52 -41.5917 50.2317 -44.715 78.2783 -40.886 81.3379 -3.23564 199.464 GPRESSAVG: 301000 -152.203 -45.8587 44.9266 -45.1641 77.4779 -51.2862 92.3592 -0.45072 203.491 TIMING: 301000 CPU: 912.626, 0.00433404/step Wall: 912.626, 0.00433404/step, 0.239576 hours remaining, 209.007812 MB of memory in use. ENERGY: 301000 751.4089 2069.7997 1999.7191 111.4662 -205880.7228 17276.6026 116.3140 0.0000 34063.7356 -149491.6766 297.4871 -183555.4122 -149392.3848 297.8809 -305.6362 -272.5642 557236.1664 42.4075 42.9219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 301000 PRESSURE: 301040 -277.106 -15.2721 200.173 48.4399 -394.284 -36.2746 190.609 -87.2334 -242.041 GPRESSURE: 301040 -218.985 108.635 95.9239 6.82902 -396.467 -79.0922 257.27 -18.4534 -189.071 PRESSAVG: 301040 -11.543 -42.563 -3.41338 -5.05511 -12.833 40.9535 16.9854 -16.329 0.859019 GPRESSAVG: 301040 -8.3555 -39.112 -8.75128 -7.83834 -10.3393 50.0064 15.298 -23.8231 -3.60289 TIMING: 301040 CPU: 912.744, 0.00294669/step Wall: 912.744, 0.00294669/step, 0.162854 hours remaining, 209.007812 MB of memory in use. ENERGY: 301040 751.9623 2048.5703 2013.8329 104.6285 -205910.8745 17400.4632 120.1894 0.0000 34011.4667 -149459.7612 297.0306 -183471.2279 -149366.1127 297.4210 -304.4769 -268.1742 557010.7835 -7.8390 -7.4326 PRESSURE: 301080 -38.8851 -55.9771 11.9139 -33.3229 -229.798 -13.5096 -10.1258 -100.069 -285.387 GPRESSURE: 301080 2.3003 -84.8729 5.19206 -77.2342 -171.36 -8.91477 6.58772 -111.237 -287.898 PRESSAVG: 301080 -33.102 -45.3128 63.8372 0.162593 -71.9049 -17.6859 46.644 -91.6213 51.4255 GPRESSAVG: 301080 -38.898 -52.3873 58.0727 -3.96313 -69.7048 -13.5037 48.0522 -91.6619 55.4281 TIMING: 301080 CPU: 912.859, 0.00288717/step Wall: 912.859, 0.00288717/step, 0.159532 hours remaining, 209.007812 MB of memory in use. ENERGY: 301080 759.4871 2099.0228 1986.4998 113.5217 -206235.3552 17636.3206 123.4236 0.0000 34185.1279 -149331.9517 298.5472 -183517.0796 -149228.9601 298.1348 -184.6900 -152.3192 556533.2264 -17.8605 -17.7249 PRESSURE: 301120 88.7392 -66.3183 60.5868 -20.0099 -128.703 1.97395 7.11398 -93.0832 -219.785 GPRESSURE: 301120 115.436 -39.7806 72.8757 41.8631 -113.668 48.0188 8.54169 -137.495 -155.507 PRESSAVG: 301120 -32.3744 -119.316 78.5279 -83.9183 4.66389 27.3902 34.5652 -73.8805 -51.2856 GPRESSAVG: 301120 -31.8924 -114.232 79.5332 -79.6351 5.62105 34.7493 29.3734 -80.0751 -51.8479 TIMING: 301120 CPU: 912.977, 0.0029336/step Wall: 912.977, 0.0029336/step, 0.162065 hours remaining, 209.007812 MB of memory in use. ENERGY: 301120 715.2093 2037.0736 1992.9773 105.3993 -206731.4009 18082.6145 126.1602 0.0000 34354.1966 -149317.7700 300.0237 -183671.9667 -149216.6359 299.2882 -86.5831 -51.2464 555923.5190 -26.3320 -26.0397 PRESSURE: 301160 125.493 -87.4635 34.8021 -99.5779 61.1234 71.9068 -4.46994 -24.9145 107.568 GPRESSURE: 301160 194.102 -86.0702 62.9578 -100.444 86.5659 39.4711 63.1864 -66.9507 112.099 PRESSAVG: 301160 96.0695 -31.1602 -29.4634 -12.0834 -73.4137 44.8583 -83.3272 -41.4604 -50.7144 GPRESSAVG: 301160 101.367 -31.6523 -31.9615 -8.03578 -80.4214 43.1826 -73.7521 -36.4395 -49.7662 TIMING: 301160 CPU: 913.092, 0.00288793/step Wall: 913.092, 0.00288793/step, 0.15951 hours remaining, 209.007812 MB of memory in use. ENERGY: 301160 735.0747 2044.8588 1967.1223 108.7967 -206909.1755 18369.2608 122.6176 0.0000 34242.8590 -149318.5855 299.0514 -183561.4446 -149216.7704 299.6644 98.0616 130.9223 555607.4917 -9.3529 -9.6070 PRESSURE: 301200 233.127 -60.4834 -223.093 -140.045 41.6598 159.823 -182.28 44.2308 -227.699 GPRESSURE: 301200 223.73 -93.6871 -192.676 -92.3044 116.126 183.021 -152.597 48.1573 -187.898 PRESSAVG: 301200 120.017 -44.6281 -70.8024 -88.4012 -82.1547 55.6242 -65.267 -49.7516 9.64868 GPRESSAVG: 301200 115.822 -38.1243 -68.7111 -101.65 -82.7192 56.51 -76.3287 -56.2613 15.8199 TIMING: 301200 CPU: 913.209, 0.00291232/step Wall: 913.209, 0.00291232/step, 0.160825 hours remaining, 209.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 301200 708.6625 2072.9329 2000.0252 108.0154 -206511.7173 18016.6549 108.5195 0.0000 34254.0053 -149242.9017 299.1487 -183496.9070 -149143.0461 298.0299 15.6961 50.6530 555939.5876 15.8371 16.3075 PRESSURE: 301240 199.523 -3.48946 -64.2925 -101.536 -141.422 153.892 75.0079 78.4108 182.233 GPRESSURE: 301240 226.008 -80.9937 -81.1983 -109.989 -83.1162 189.503 103.009 58.4831 190.286 PRESSAVG: 301240 182.41 -6.55246 -82.7702 -104.035 -2.77949 94.3973 -2.11785 -9.69109 -152.8 GPRESSAVG: 301240 183.434 -2.81351 -77.0181 -100.002 -0.827758 93.217 -12.1836 -4.47948 -155.517 TIMING: 301240 CPU: 913.325, 0.00291305/step Wall: 913.325, 0.00291305/step, 0.160832 hours remaining, 209.007812 MB of memory in use. ENERGY: 301240 712.6819 2078.0628 2001.8212 113.1099 -206102.8474 17891.6813 108.3673 0.0000 34008.3207 -149188.8022 297.0031 -183197.1229 -149097.2468 298.5257 80.1114 111.0592 555745.2980 8.9434 9.0298 PRESSURE: 301280 -89.9198 64.2456 -160.296 11.2205 -159.454 -76.1587 15.8304 -15.4684 -116.649 GPRESSURE: 301280 -137.717 -7.78286 -203.754 132.125 -100.695 -84.7156 -11.6513 -10.5567 -28.9473 PRESSAVG: 301280 -10.7496 102.253 -101.43 25.8344 2.3035 -93.2708 67.8092 -94.8901 65.5673 GPRESSAVG: 301280 -13.8219 99.1695 -98.6756 31.8294 5.93819 -102.912 76.5228 -101.145 65.308 TIMING: 301280 CPU: 913.441, 0.00288587/step Wall: 913.441, 0.00288587/step, 0.1593 hours remaining, 209.007812 MB of memory in use. ENERGY: 301280 760.1625 2041.6232 1991.8168 113.1403 -205957.9343 17595.5402 112.3649 0.0000 34054.0292 -149289.2572 297.4023 -183343.2864 -149191.1558 298.7284 -122.0078 -89.1196 556581.8086 19.0404 19.1414 PRESSURE: 301320 -135.12 -104.992 -150.352 -110.495 -50.8818 -31.1083 17.1096 32.8018 7.50888 GPRESSURE: 301320 -78.0005 -150.371 -174.649 -70.9729 -9.02379 -60.7992 15.4573 -13.2536 16.7302 PRESSAVG: 301320 -41.7142 -59.8049 -85.5373 -81.3578 66.4528 54.1272 87.5813 110.573 92.5043 GPRESSAVG: 301320 -34.7925 -68.0697 -87.7453 -74.3148 60.0274 63.6829 85.19 112.979 94.6597 TIMING: 301320 CPU: 913.557, 0.00290534/step Wall: 913.557, 0.00290534/step, 0.160342 hours remaining, 209.007812 MB of memory in use. ENERGY: 301320 754.8212 2107.8955 1985.9624 118.6343 -206326.0182 17647.3854 118.4743 0.0000 34367.7742 -149225.0709 300.1423 -183592.8451 -149135.4807 298.4942 -59.4975 -23.4313 557061.9819 39.0810 39.9649 PRESSURE: 301360 -52.943 -26.6638 -75.112 -17.4754 -108.963 127.49 19.2768 164.376 193.676 GPRESSURE: 301360 -4.77363 -40.4861 -80.9051 -15.1603 -61.4051 142.188 -3.45404 202.005 198.904 PRESSAVG: 301360 -31.3575 -33.2856 -165.013 -26.6764 -58.9389 -47.6095 -28.1468 9.41918 56.3998 GPRESSAVG: 301360 -33.3538 -29.7316 -159.074 -39.806 -56.4714 -47.0196 -27.5017 15.1809 55.6157 TIMING: 301360 CPU: 913.672, 0.00288584/step Wall: 913.672, 0.00288584/step, 0.159234 hours remaining, 209.007812 MB of memory in use. ENERGY: 301360 735.5455 2068.7344 1986.4816 113.2662 -206300.3386 17817.6583 105.3037 0.0000 34189.3097 -149284.0392 298.5837 -183473.3490 -149185.5515 298.8145 10.5899 44.2418 557458.5672 -11.2989 -11.4032 PRESSURE: 301400 -147.104 100.311 -247.632 140.996 -51.861 -85.4497 -274.678 -12.8159 -111.677 GPRESSURE: 301400 -99.0741 89.7388 -210.074 117.799 0.230497 -135.155 -311.454 -6.69802 -106.887 PRESSAVG: 301400 17.914 34.1065 -156.186 56.8454 24.9767 8.75398 -119.069 61.5057 -85.5694 GPRESSAVG: 301400 18.36 34.131 -165.632 57.3534 23.6765 9.92147 -120.823 59.3348 -84.3217 TIMING: 301400 CPU: 913.789, 0.00291744/step Wall: 913.789, 0.00291744/step, 0.160945 hours remaining, 209.007812 MB of memory in use. ENERGY: 301400 712.4081 2111.5416 1997.1446 119.2230 -206087.9350 17608.5683 99.1255 0.0000 34277.4443 -149162.4796 299.3534 -183439.9238 -149065.3970 299.2940 -103.5473 -68.5767 558030.7362 -14.2262 -14.0950 PRESSURE: 301440 -170.857 8.18446 12.6204 55.4343 -225.612 -64.9325 -56.3601 1.8321 -154.74 GPRESSURE: 301440 -130.053 -60.5043 -39.0727 65.6575 -218.528 -55.194 -171.405 41.1885 -113.225 PRESSAVG: 301440 -70.6394 -14.8425 -17.2018 26.2894 46.188 -174.221 -79.2457 -84.4872 -28.0639 GPRESSAVG: 301440 -66.4849 -5.7828 -14.7917 21.3871 46.7667 -179.328 -78.0785 -89.5877 -32.9279 TIMING: 301440 CPU: 913.906, 0.00292431/step Wall: 913.906, 0.00292431/step, 0.161292 hours remaining, 209.007812 MB of memory in use. ENERGY: 301440 752.6990 2053.6979 2000.3291 110.0081 -205845.1851 17619.3736 101.3109 0.0000 34018.9161 -149188.8504 297.0957 -183207.7666 -149088.5977 297.6522 -183.7365 -153.9355 558048.4998 -17.5051 -17.5487 PRESSURE: 301480 49.8274 -157.842 166.468 -131.614 -185.352 134.175 108.242 106.603 -94.6954 GPRESSURE: 301480 107.345 -94.8616 231.05 -185.254 -193.58 152.163 42.0324 86.6214 -41.653 PRESSAVG: 301480 -79.5266 -23.0648 106.813 12.0829 -39.9718 -21.9619 45.1871 -5.15964 46.6276 GPRESSAVG: 301480 -85.9055 -30.4218 104.693 24.8968 -39.4379 -21.6671 48.9544 3.25349 50.866 TIMING: 301480 CPU: 914.023, 0.00292709/step Wall: 914.023, 0.00292708/step, 0.161412 hours remaining, 209.007812 MB of memory in use. ENERGY: 301480 708.9171 2071.2024 1945.9522 114.0399 -206046.5739 17805.2455 109.0951 0.0000 34145.9662 -149146.1555 298.2052 -183292.1217 -149052.5641 298.4678 -76.7399 -42.6295 557726.6464 -24.2903 -24.8258 PRESSURE: 301520 -9.62063 46.3341 -173.791 24.6706 202.883 -193.319 -177.386 -241.392 192.429 GPRESSURE: 301520 16.6817 -27.2715 -223.167 26.4522 233.425 -136.284 -160.545 -269.362 226.804 PRESSAVG: 301520 -17.2434 38.5285 -50.122 39.2089 -78.2144 29.381 -82.3242 -28.99 -31.0396 GPRESSAVG: 301520 -15.972 36.9514 -47.0952 31.2034 -80.5616 34.6651 -81.2203 -36.0418 -29.5382 TIMING: 301520 CPU: 914.14, 0.00291405/step Wall: 914.14, 0.00291406/step, 0.160662 hours remaining, 209.007812 MB of memory in use. ENERGY: 301520 740.2649 2069.4048 1993.4983 111.1388 -206838.1383 18207.3701 116.7161 0.0000 34460.1361 -149139.6093 300.9489 -183599.7454 -149040.7711 298.7040 128.5638 158.9703 556747.3646 -42.1658 -42.0240 PRESSURE: 301560 -78.8893 22.6002 -54.4806 -24.7437 117.744 84.2542 -16.3637 53.4834 -203.827 GPRESSURE: 301560 -58.6601 30.8146 -58.6066 54.1747 153.213 138.818 -16.3445 -75.3601 -164.551 PRESSAVG: 301560 -31.5083 45.2353 -154.118 14.0458 -0.23622 -13.2943 -140.623 -62.7723 46.0715 GPRESSAVG: 301560 -27.3011 40.2605 -149.005 24.9765 2.26132 -15.6247 -145.031 -56.353 38.5318 TIMING: 301560 CPU: 914.255, 0.00289088/step Wall: 914.255, 0.00289088/step, 0.159352 hours remaining, 209.007812 MB of memory in use. ENERGY: 301560 750.3466 2111.9410 2012.3830 103.3896 -206516.4945 18037.3763 116.1892 0.0000 34279.1710 -149105.6977 299.3685 -183384.8687 -149005.7314 299.2226 -54.9909 -23.3328 557551.4300 4.7756 4.4973 PRESSURE: 301600 113.45 -32.5149 -312.397 -84.0718 95.75 48.5502 -212.971 56.9339 74.4881 GPRESSURE: 301600 134.762 -155.251 -401.1 -83.2856 171.613 62.0305 -76.7658 44.1455 72.828 PRESSAVG: 301600 -56.9237 32.4294 -140.446 -24.6482 -22.4939 93.746 -74.7346 82.2708 -38.2777 GPRESSAVG: 301600 -58.9064 29.7759 -151.661 -20.1474 -20.5025 93.7977 -70.9228 85.0925 -35.9796 TIMING: 301600 CPU: 914.372, 0.00290715/step Wall: 914.372, 0.00290715/step, 0.160216 hours remaining, 209.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 301600 736.8429 2042.4620 1984.9585 108.1841 -206315.3537 18018.7834 116.6054 0.0000 34168.5719 -149138.9455 298.4026 -183307.5173 -149043.2553 298.0053 94.5626 126.4010 556811.8557 -39.2318 -38.4629 PRESSURE: 301640 10.9783 6.37594 -25.1791 -48.3451 -38.9423 -37.536 23.4058 -4.07747 51.974 GPRESSURE: 301640 57.6399 77.6211 -6.08015 -127.942 -0.965758 -63.3743 -61.0219 -12.5754 67.7021 PRESSAVG: 301640 77.4068 63.7574 -176.006 5.34728 62.919 -47.9032 -96.2012 -19.189 -42.148 GPRESSAVG: 301640 75.7207 70.3958 -177.423 -7.1463 57.2799 -54.9773 -98.24 -19.2995 -35.3852 TIMING: 301640 CPU: 914.488, 0.00291582/step Wall: 914.488, 0.00291582/step, 0.160662 hours remaining, 209.007812 MB of memory in use. ENERGY: 301640 733.9105 2062.5136 1980.6670 109.6113 -206265.2264 17863.9333 114.6922 0.0000 34289.7855 -149110.1130 299.4612 -183399.8985 -149007.9167 299.8928 8.0033 41.4588 556401.7378 32.7259 32.5385 PRESSURE: 301680 -277.065 238.862 154.778 234.039 -40.8559 206.447 109.928 193.199 95.9978 GPRESSURE: 301680 -274.709 254.988 55.3184 194.664 22.1145 194.36 158.818 242.601 125.771 PRESSAVG: 301680 -62.3011 63.7266 10.5105 38.9188 -68.8656 5.22403 5.05503 5.47034 92.8672 GPRESSAVG: 301680 -64.3542 56.79 12.9341 37.7745 -66.4483 5.48937 7.73337 -5.43198 93.0994 TIMING: 301680 CPU: 914.605, 0.00292173/step Wall: 914.605, 0.00292173/step, 0.160955 hours remaining, 209.007812 MB of memory in use. ENERGY: 301680 724.3521 2054.2169 1985.2688 109.9799 -206031.8993 17610.6854 110.6493 0.0000 34286.7565 -149149.9904 299.4348 -183436.7469 -149058.1165 298.5777 -73.9743 -42.2745 557361.9437 -12.7665 -12.5677 PRESSURE: 301720 -80.8363 20.3687 -188.681 35.3183 -30.3647 -6.23527 -197.464 -85.3375 -257.103 GPRESSURE: 301720 -116.58 -8.98489 -274.033 147.878 39.4725 -22.2666 -122.618 -19.1069 -198.877 PRESSAVG: 301720 -79.0217 16.7524 -47.8777 18.7848 12.7837 25.8304 -78.0268 -10.9949 48.9474 GPRESSAVG: 301720 -80.2168 27.4801 -42.7445 21.19 15.7004 25.0539 -71.0639 -0.418506 46.4432 TIMING: 301720 CPU: 914.722, 0.00291011/step Wall: 914.722, 0.00291011/step, 0.160282 hours remaining, 209.007812 MB of memory in use. ENERGY: 301720 727.2548 2148.2442 1959.9360 116.8997 -206101.9133 17711.4758 109.4522 0.0000 34189.6690 -149138.9817 298.5869 -183328.6507 -149039.2744 299.9526 -122.7682 -91.9950 557356.4315 -5.7635 -6.0244 PRESSURE: 301760 236.066 44.7292 128.997 120.523 -112.178 284.384 71.8298 112.401 222.419 GPRESSURE: 301760 282.337 76.9462 136.681 108.613 -100.07 202.171 95.7116 163.788 258.619 PRESSAVG: 301760 82.5103 7.05105 25.6089 61.399 18.1178 107.23 12.0163 -23.1441 52.0547 GPRESSAVG: 301760 85.4578 -7.41775 27.1555 66.3664 12.8924 114.029 5.01964 -30.2581 54.2526 TIMING: 301760 CPU: 914.839, 0.00292822/step Wall: 914.839, 0.00292822/step, 0.161247 hours remaining, 209.007812 MB of memory in use. ENERGY: 301760 730.0436 2099.9182 1974.3989 117.3425 -206209.9423 17897.8784 108.5044 0.0000 34139.4893 -149142.3672 298.1487 -183281.8564 -149046.4220 298.3516 115.4355 146.9622 557178.9792 50.8943 50.8676 PRESSURE: 301800 -75.6054 -14.6239 -0.0593484 84.1584 -298.698 204.296 -71.5172 70.8783 66.1321 GPRESSURE: 301800 16.5006 79.2056 11.5037 -33.6321 -288.845 244.001 -37.5949 85.4438 51.7133 PRESSAVG: 301800 46.161 -33.358 41.5656 52.991 -157.218 226.85 -35.8827 59.0467 -29.1889 GPRESSAVG: 301800 48.8027 -22.7999 38.7222 53.6737 -157.12 226.558 -44.8575 59.7757 -31.7861 TIMING: 301800 CPU: 914.955, 0.00290751/step Wall: 914.955, 0.00290751/step, 0.160075 hours remaining, 209.007812 MB of memory in use. ENERGY: 301800 756.4502 2082.0071 1988.3235 103.8114 -205861.6216 17527.3466 107.6540 0.0000 34225.0954 -149070.9333 298.8963 -183296.0288 -148981.3958 298.5603 -102.7238 -73.5436 557193.4951 -46.7486 -46.7011 PRESSURE: 301840 -90.8004 -43.2327 177.31 84.9034 -68.1428 271.683 150.138 221.132 104.919 GPRESSURE: 301840 -2.64245 -19.3648 115.612 14.696 -43.4042 205.491 229.61 262.905 91.7589 PRESSAVG: 301840 85.3704 109.02 120.586 218.758 -77.1611 204.53 60.202 114.429 83.3498 GPRESSAVG: 301840 83.3323 105.866 121.418 218.831 -75.2242 196.723 63.2909 119.808 82.7958 TIMING: 301840 CPU: 915.072, 0.00293021/step Wall: 915.072, 0.00293021/step, 0.161292 hours remaining, 209.007812 MB of memory in use. ENERGY: 301840 737.2803 2043.3834 2013.4001 111.4918 -206136.0789 17920.8741 126.8324 0.0000 34031.1955 -149151.6214 297.2029 -183182.8169 -149051.4944 298.9226 -18.0080 15.2374 557174.0014 30.5197 30.3013 PRESSURE: 301880 92.5004 125.259 -33.8404 229.262 32.4089 131.327 3.59782 125.743 -455.03 GPRESSURE: 301880 111.583 188.038 -26.1739 209.539 4.88056 151.118 11.3225 59.6235 -340.879 PRESSAVG: 301880 182.55 67.6481 67.1744 191.778 123.96 143.24 77.3395 117.992 -121.415 GPRESSAVG: 301880 185.67 67.7245 70.5074 188.521 116.152 142.344 82.1999 118.502 -117.711 TIMING: 301880 CPU: 915.189, 0.00291868/step Wall: 915.189, 0.00291868/step, 0.160625 hours remaining, 209.007812 MB of memory in use. ENERGY: 301880 770.4092 2059.2695 1997.5074 120.2457 -206141.6599 17766.7790 123.6578 0.0000 34194.5515 -149109.2397 298.6295 -183303.7912 -149013.7760 298.7187 -110.0401 -74.8049 556705.1911 61.6982 61.3702 PRESSURE: 301920 -60.9016 161.269 -270.536 200.139 -52.2374 -40.5671 -121.396 -34.8354 -201.486 GPRESSURE: 301920 -12.3496 132.992 -219.751 231.799 -10.9283 -13.358 -95.2746 -47.7894 -206.151 PRESSAVG: 301920 20.492 38.7805 -142.256 109.816 125.593 7.11931 -38.7258 11.9868 8.95885 GPRESSAVG: 301920 12.0337 39.8775 -144.443 117.101 133.463 21.1851 -39.0503 3.31645 10.1431 TIMING: 301920 CPU: 915.306, 0.00293619/step Wall: 915.306, 0.00293619/step, 0.161556 hours remaining, 209.007812 MB of memory in use. ENERGY: 301920 737.1866 2084.8871 1978.5560 130.7962 -206191.6176 17783.1784 116.2098 0.0000 34245.2387 -149115.5648 299.0722 -183360.8035 -149024.6686 299.3841 -104.8749 -76.4764 557064.7610 51.6812 51.8798 PRESSURE: 301960 -71.4755 132.76 1.90841 121.023 -460.04 -233.324 145.908 -175.135 -199.998 GPRESSURE: 301960 -44.0417 83.6906 -60.0692 157.816 -426.408 -190.525 160.989 -251.348 -169.24 PRESSAVG: 301960 -3.95792 56.1581 -160.465 69.936 -170.704 -139.927 -0.258626 -122.215 16.7543 GPRESSAVG: 301960 1.21494 62.6475 -165.453 61.9944 -175.988 -146.192 -2.0344 -118.012 16.4385 TIMING: 301960 CPU: 915.424, 0.00293808/step Wall: 915.424, 0.00293808/step, 0.161627 hours remaining, 209.007812 MB of memory in use. ENERGY: 301960 750.5865 2013.7351 1974.5583 129.1662 -206102.6472 17578.8712 117.6495 0.0000 34461.1471 -149076.9332 300.9578 -183538.0803 -148973.0185 299.8286 -243.8378 -213.2301 558098.7280 -52.6357 -52.7783 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 302000 WRITING COORDINATES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 302000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 302000 -225.352 190.462 -105.57 175.78 -115.774 -121.629 -79.2053 46.0234 -248.943 GPRESSURE: 302000 -181.723 158.08 -77.7307 152.017 -94.351 -132.826 -95.2591 108.686 -230.373 PRESSAVG: 302000 -4.16024 101.054 -159.324 88.6255 -118.987 -167.748 -74.0947 -47.5316 158.629 GPRESSAVG: 302000 -1.69382 90.8291 -158.905 92.068 -118.811 -170.638 -70.7699 -40.2916 155.098 TIMING: 302000 CPU: 915.558, 0.00336382/step Wall: 915.558, 0.00336382/step, 0.18501 hours remaining, 209.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 302000 746.0836 2099.4936 1992.4887 103.9767 -205857.8440 17547.2910 114.6309 0.0000 34081.6275 -149172.2519 297.6433 -183253.8794 -149067.7564 299.6617 -196.6896 -168.8158 558316.4200 11.8274 11.5308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 302000 PRESSURE: 302040 -198.337 53.3969 -48.3218 -3.45367 -115.791 -83.4104 -48.7332 90.8011 54.7968 GPRESSURE: 302040 -197.87 57.038 -125.999 4.12952 -79.039 -121.385 -12.3759 89.7826 117.896 PRESSAVG: 302040 -28.1823 149.528 -57.5067 116.078 -73.1415 -197.796 -53.1004 -21.265 113.239 GPRESSAVG: 302040 -29.7523 154.215 -55.3729 115.887 -71.9305 -191.557 -57.8167 -26.8361 114.382 TIMING: 302040 CPU: 915.676, 0.0029441/step Wall: 915.676, 0.0029441/step, 0.161893 hours remaining, 209.132812 MB of memory in use. ENERGY: 302040 777.4503 2029.5720 2014.2423 128.3383 -206249.4366 17874.6018 115.0879 0.0000 34178.8049 -149131.3392 298.4920 -183310.1441 -149035.8818 298.0087 -86.4438 -53.0044 558257.4071 3.9719 4.2332 PRESSURE: 302080 -232.546 -102.628 170.815 -171.766 -306.216 -117.975 97.1095 -42.1127 156.623 GPRESSURE: 302080 -152.726 -105.347 88.739 -214.168 -329.012 -114.348 82.7116 -35.9617 193.464 PRESSAVG: 302080 28.6443 1.1432 102.659 -71.0575 -160.514 -156.788 69.5617 -36.0946 55.141 GPRESSAVG: 302080 28.7546 10.115 103.121 -79.756 -158.929 -161.233 64.4444 -36.9339 52.8488 TIMING: 302080 CPU: 915.793, 0.0029159/step Wall: 915.793, 0.0029159/step, 0.16031 hours remaining, 209.132812 MB of memory in use. ENERGY: 302080 752.5247 2027.3203 1988.3580 133.6511 -206159.8522 17578.6360 111.6835 0.0000 34399.1723 -149168.5063 300.4165 -183567.6786 -149072.3590 299.8642 -127.3797 -96.0911 557089.6158 -25.5762 -25.7753 PRESSURE: 302120 115.151 130.323 154.69 78.1436 -150.546 -192.23 81.5825 -109.36 -114.507 GPRESSURE: 302120 175.462 105.205 205.272 87.6466 -206.256 -166.931 73.7709 -99.063 -26.6448 PRESSAVG: 302120 135.857 125.309 108.341 68.7911 -195.841 -69.4142 35.0025 -11.7283 49.7427 GPRESSAVG: 302120 135.781 118.094 105.458 71.6478 -193.964 -63.8839 42.8745 -16.0243 47.9467 TIMING: 302120 CPU: 915.909, 0.00289603/step Wall: 915.909, 0.00289603/step, 0.159185 hours remaining, 209.132812 MB of memory in use. ENERGY: 302120 759.1282 2017.7924 1981.0861 112.9456 -206550.4508 17931.2655 119.4925 0.0000 34477.1210 -149151.6195 301.0973 -183628.7404 -149050.7678 300.3368 -49.9674 -19.1463 557409.4930 -3.4140 -3.4122 PRESSURE: 302160 87.9255 -38.0282 339.592 -18.318 56.3222 2.663 247.018 10.5713 1.18843 GPRESSURE: 302160 123.302 -44.4439 353.894 23.9485 87.1646 19.8852 227.686 -40.8872 38.9698 PRESSAVG: 302160 43.6125 27.0311 161.578 -0.810162 -30.5261 -114.169 91.6766 -37.9566 2.72209 GPRESSAVG: 302160 39.9103 24.0845 175.667 2.39773 -28.7076 -112.948 87.4112 -38.6729 5.39338 TIMING: 302160 CPU: 916.026, 0.00292338/step Wall: 916.026, 0.00292338/step, 0.160656 hours remaining, 209.132812 MB of memory in use. ENERGY: 302160 741.4103 2070.4786 1999.2866 118.8418 -206537.1272 18165.2816 113.4438 0.0000 34155.2977 -149173.0868 298.2867 -183328.3844 -149078.4310 300.0381 48.4787 83.1456 557448.5849 5.2695 5.5320 PRESSURE: 302200 -66.6759 -129.411 71.8775 -33.0226 -107.677 259.235 -64.6626 132.709 -64.3862 GPRESSURE: 302200 -87.3952 -202.848 108.724 56.9923 -90.3501 295.567 -32.3285 73.0179 35.1969 PRESSAVG: 302200 36.239 7.09484 87.1838 69.5924 25.6749 190.882 -37.1862 139.126 59.8093 GPRESSAVG: 302200 38.9757 11.56 71.6422 50.2975 18.1592 187.671 -20.5889 137.344 66.112 TIMING: 302200 CPU: 916.142, 0.00291066/step Wall: 916.142, 0.00291066/step, 0.159925 hours remaining, 209.132812 MB of memory in use. ENERGY: 302200 708.3440 2068.6447 2014.6572 133.7059 -206109.3299 17640.9682 116.0824 0.0000 34181.5258 -149245.4018 298.5158 -183426.9276 -149150.4347 298.0651 -79.5798 -47.5161 556948.8814 40.5744 41.0823 PRESSURE: 302240 -233.948 98.925 238.689 213.971 -207.023 169.09 149.704 -24.4245 -433.51 GPRESSURE: 302240 -188.937 105.008 173.666 250.179 -145.107 187.214 188.613 18.4075 -446.934 PRESSAVG: 302240 -15.5202 -69.8752 95.0624 39.1986 17.0342 105.456 -17.6711 -68.4934 -37.713 GPRESSAVG: 302240 -18.4877 -68.0262 96.496 54.1017 27.1059 110.098 -31.2654 -63.4592 -43.1829 TIMING: 302240 CPU: 916.259, 0.00291142/step Wall: 916.259, 0.00291141/step, 0.159934 hours remaining, 209.132812 MB of memory in use. ENERGY: 302240 735.5262 2040.1110 1978.5231 124.2873 -205961.7943 17380.4431 116.1851 0.0000 34349.5654 -149237.1533 299.9833 -183586.7187 -149144.1027 299.1031 -291.4938 -260.3256 557806.3064 -12.0663 -11.5215 PRESSURE: 302280 -367.769 -146.761 -83.8071 -94.3745 -82.2302 93.677 -117.698 -74.7409 -51.4808 GPRESSURE: 302280 -308.061 -152.39 -86.3796 -5.2328 -117.085 67.443 -100.452 -51.1681 19.9496 PRESSAVG: 302280 -65.6939 -39.2799 -6.7096 52.9063 -15.2971 80.7464 -59.1735 -101.109 41.9103 GPRESSAVG: 302280 -61.2838 -40.2825 -2.43501 53.0777 -18.4446 69.8789 -51.4097 -89.6697 42.4604 TIMING: 302280 CPU: 916.376, 0.00292942/step Wall: 916.376, 0.00292942/step, 0.16089 hours remaining, 209.132812 MB of memory in use. ENERGY: 302280 722.0610 2035.2781 1989.6599 118.2080 -205848.9087 17515.0333 116.9676 0.0000 34138.0079 -149213.6929 298.1357 -183351.7008 -149112.0842 298.6559 -167.1600 -135.0657 557507.9385 -13.0269 -12.4227 PRESSURE: 302320 -181.881 -61.6426 149.728 -85.3776 -104.373 22.4704 32.8998 -123.221 -47.9314 GPRESSURE: 302320 -160.898 -60.3794 77.7711 -129.904 -82.5419 139.627 47.9654 -143.791 14.1326 PRESSAVG: 302320 -46.7595 -59.2157 132.234 -52.5354 -34.9027 61.2604 54.0338 -85.661 141.181 GPRESSAVG: 302320 -48.207 -60.7162 134.678 -52.1287 -33.9934 68.2221 49.4801 -99.0502 142.009 TIMING: 302320 CPU: 916.492, 0.00290796/step Wall: 916.492, 0.00290795/step, 0.159679 hours remaining, 209.132812 MB of memory in use. ENERGY: 302320 720.6988 2044.7472 1973.8091 114.3775 -206184.3780 17766.9529 115.2700 0.0000 34217.3084 -149231.2142 298.8283 -183448.5226 -149140.2114 298.4860 -111.3949 -76.4359 557248.5260 19.8397 19.9363 PRESSURE: 302360 -221.135 21.3617 179.913 -1.79961 -135.312 129.426 33.6179 48.5541 125.955 GPRESSURE: 302360 -162.975 -59.3042 76.5776 6.72009 -133.219 113.24 85.9967 60.2644 162.464 PRESSAVG: 302360 -104.724 -31.6055 120.424 -61.0979 -67.2831 38.5621 -16.6215 -89.5929 146.566 GPRESSAVG: 302360 -98.7359 -29.7258 114.139 -60.7431 -67.7471 35.9311 -15.0931 -81.3715 141.524 TIMING: 302360 CPU: 916.61, 0.00293841/step Wall: 916.61, 0.00293841/step, 0.161319 hours remaining, 209.132812 MB of memory in use. ENERGY: 302360 734.9705 2065.2325 2010.1262 111.8532 -206278.2681 17748.1574 119.5612 0.0000 34297.3438 -149191.0233 299.5272 -183488.3671 -149107.0730 298.2718 -76.8309 -44.5769 557135.9526 -8.4803 -8.3196 PRESSURE: 302400 -150.623 -57.7612 128.863 -94.9752 166.991 -78.5964 61.6485 -35.5591 312.874 GPRESSURE: 302400 -93.9266 -171.066 71.3726 -84.3078 170.365 -28.6712 111.348 -111.645 347.701 PRESSAVG: 302400 -116.692 40.2753 226.828 11.771 -35.484 75.091 114.815 54.7569 154.001 GPRESSAVG: 302400 -119.523 31.0154 232.282 25.089 -30.2209 79.3025 109.217 48.4202 153.03 TIMING: 302400 CPU: 916.725, 0.00289259/step Wall: 916.725, 0.00289259/step, 0.158771 hours remaining, 209.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 302400 759.9187 2063.7001 1983.4035 125.9524 -206276.2046 17833.4326 113.7086 0.0000 34186.3862 -149209.7026 298.5582 -183396.0888 -149111.3513 298.9883 109.7472 141.3797 556165.9185 0.6084 1.0953 PRESSURE: 302440 55.7435 75.0751 -88.2648 3.52382 120.442 22.9299 -69.7633 115.147 -22.1388 GPRESSURE: 302440 45.9835 117.316 -87.3661 50.7207 157.593 13.5333 -20.6767 183.408 53.2292 PRESSAVG: 302440 -154.781 104.538 119.622 41.9148 -44.5051 -15.9147 104.875 59.563 88.4148 GPRESSAVG: 302440 -155.268 114.662 110.168 29.2704 -47.6844 -17.0483 116.841 62.9385 92.4732 TIMING: 302440 CPU: 916.842, 0.00291302/step Wall: 916.842, 0.00291302/step, 0.15986 hours remaining, 209.132812 MB of memory in use. ENERGY: 302440 754.8909 2042.7877 1991.8341 123.5300 -206226.8618 17768.1673 115.2962 0.0000 34165.2870 -149265.0686 298.3739 -183430.3556 -149170.3864 298.2412 51.3488 85.6019 556233.1976 -36.9572 -36.8265 PRESSURE: 302480 -171.247 31.3388 -94.9626 51.3274 43.8843 -76.0723 -43.5609 -45.8404 186.017 GPRESSURE: 302480 -131.894 28.6002 22.5844 75.3668 50.2261 -35.9554 -124.319 -31.2319 247.166 PRESSAVG: 302480 -73.5455 -7.60908 29.8459 -32.3219 -50.4028 73.1962 62.6043 138.073 136.687 GPRESSAVG: 302480 -73.7668 -7.99411 34.605 -21.2811 -53.5678 74.5628 51.1483 136.402 139.528 TIMING: 302480 CPU: 916.959, 0.00293492/step Wall: 916.959, 0.00293492/step, 0.161029 hours remaining, 209.132812 MB of memory in use. ENERGY: 302480 727.6757 2106.8728 2004.7914 130.8242 -206278.9912 17717.7569 102.2906 0.0000 34244.3775 -149244.4021 299.0647 -183488.7796 -149140.7775 298.7257 19.5516 55.1661 555899.2117 4.2461 4.0645 PRESSURE: 302520 -120.709 -77.561 -63.9613 -6.51419 -76.8835 -158.243 37.1537 -160.361 36.0986 GPRESSURE: 302520 -67.1213 -132.843 -169.617 3.66693 -93.6125 -165.818 73.1753 -43.7701 91.4765 PRESSAVG: 302520 -23.0539 -99.9068 -155.631 -49.8143 -95.347 -72.6277 -91.1557 -74.8356 132.441 GPRESSAVG: 302520 -20.3748 -109.344 -157.077 -60.5382 -94.0213 -77.4502 -90.2029 -68.5094 129.92 TIMING: 302520 CPU: 917.076, 0.00292446/step Wall: 917.076, 0.00292446/step, 0.160423 hours remaining, 209.132812 MB of memory in use. ENERGY: 302520 708.3314 2081.8418 1984.3943 115.0755 -206085.3979 17750.4589 116.9274 0.0000 34089.0935 -149239.2750 297.7085 -183328.3686 -149136.1022 298.7603 -53.8314 -23.0858 556854.5422 4.6800 5.1745 PRESSURE: 302560 19.3842 32.4835 -63.8625 29.2191 -63.5139 47.0724 12.5905 5.80459 -57.581 GPRESSURE: 302560 37.3179 -1.71817 -67.7563 59.6221 -48.1208 94.6249 -13.832 -5.98379 2.01675 PRESSAVG: 302560 83.484 45.1838 -116.078 82.3067 -187.907 -12.0175 -1.74702 -19.7839 93.3049 GPRESSAVG: 302560 82.5325 46.339 -111.861 78.3126 -189.176 -9.74386 -2.28813 -29.8198 94.8757 TIMING: 302560 CPU: 917.193, 0.00291545/step Wall: 917.193, 0.00291545/step, 0.159896 hours remaining, 209.132812 MB of memory in use. ENERGY: 302560 727.3997 2008.2367 1998.2200 123.8114 -206529.9216 18013.3435 124.0368 0.0000 34340.5389 -149194.3347 299.9045 -183534.8736 -149086.7446 299.0335 -33.9036 -2.9287 556974.5238 -3.7062 -3.9227 PRESSURE: 302600 266.277 -30.1494 85.9924 -125.92 144.763 56.7784 97.6354 17.1429 344.355 GPRESSURE: 302600 265.092 -122.289 79.8854 -67.5441 170.495 59.4155 79.802 43.2167 411.34 PRESSAVG: 302600 -56.4266 -5.3666 -1.83201 -59.3928 41.4967 38.0442 29.5065 -22.6422 78.1269 GPRESSAVG: 302600 -57.0985 -4.23069 -5.11763 -47.3171 43.8924 39.3092 37.393 -20.7414 77.3214 TIMING: 302600 CPU: 917.311, 0.00295025/step Wall: 917.311, 0.00295025/step, 0.161772 hours remaining, 209.132812 MB of memory in use. ENERGY: 302600 737.9489 2005.9274 2011.0363 119.7191 -206743.2925 18118.0134 122.2009 0.0000 34385.0643 -149243.3820 300.2933 -183628.4464 -149146.1708 298.3686 251.7983 282.3090 555175.3598 21.0657 21.3718 PRESSURE: 302640 182.003 51.5104 111.424 -49.7219 276.165 -36.1642 31.6536 58.1476 249.531 GPRESSURE: 302640 223.589 115.111 157.712 -31.9355 261.765 51.065 53.6798 78.3013 319.552 PRESSAVG: 302640 80.6982 15.0663 78.1624 -78.9907 -15.2654 -29.4678 49.1657 15.4314 112.584 GPRESSAVG: 302640 80.6265 19.9264 74.3385 -83.6004 -13.639 -39.689 57.9452 18.7328 110.661 TIMING: 302640 CPU: 917.427, 0.00291067/step Wall: 917.427, 0.00291067/step, 0.15957 hours remaining, 209.132812 MB of memory in use. ENERGY: 302640 737.3949 2023.6893 1995.7817 115.7369 -206486.5855 18051.0423 113.5378 0.0000 34155.1606 -149294.2420 298.2855 -183449.4026 -149198.7012 298.3595 235.8996 268.3018 555185.2288 59.3389 59.2163 PRESSURE: 302680 51.0262 91.117 -91.6557 2.89737 -239.948 23.0148 -206.313 189.839 -52.6474 GPRESSURE: 302680 95.2842 -47.7935 41.0061 -9.7969 -198.755 48.9389 -259.07 242.26 -39.1901 PRESSAVG: 302680 75.294 10.137 91.132 -100.871 -22.2073 21.2527 -6.08111 144.708 57.4154 GPRESSAVG: 302680 75.2574 5.47128 97.4714 -104.347 -20.3604 28.6424 -16.7616 144.708 57.1424 TIMING: 302680 CPU: 917.545, 0.0029366/step Wall: 917.545, 0.0029366/step, 0.160958 hours remaining, 209.132812 MB of memory in use. ENERGY: 302680 715.0481 2102.9571 1996.8154 125.1696 -206390.6062 17807.0930 109.2161 0.0000 34253.5230 -149280.7839 299.1445 -183534.3070 -149188.0115 299.2001 -80.5231 -47.5536 556404.9177 36.8341 37.3465 PRESSURE: 302720 -162.714 190.569 151.586 197.051 -170.798 14.8062 22.3269 193.256 -217.737 GPRESSURE: 302720 -134.423 137.04 187.201 221.671 -185.805 69.3586 7.23391 130.735 -136.402 PRESSAVG: 302720 98.8478 41.9896 136.467 -0.743154 25.7062 -68.9431 0.676475 113.067 -143.862 GPRESSAVG: 302720 101.22 40.4961 130.176 5.54693 23.8435 -69.9485 2.27357 108.705 -145.959 TIMING: 302720 CPU: 917.661, 0.00291863/step Wall: 917.661, 0.00291862/step, 0.159941 hours remaining, 209.132812 MB of memory in use. ENERGY: 302720 736.5223 2139.9040 1995.6412 123.6597 -205945.3414 17465.2704 113.6568 0.0000 34067.6791 -149303.0079 297.5215 -183370.6869 -149212.4036 298.4458 -183.7497 -152.2101 556614.0944 -6.4361 -6.9653 PRESSURE: 302760 27.8892 -90.2014 160.854 -8.62709 -35.1927 -71.8946 30.4478 7.21663 -175.37 GPRESSURE: 302760 62.7215 -141.8 176.432 27.6306 35.6238 -1.31346 27.6126 -13.8729 -177.997 PRESSAVG: 302760 86.5214 -42.9095 106.546 10.3486 -13.5535 -77.0096 -17.1032 69.1846 -68.4123 GPRESSAVG: 302760 86.9075 -43.3585 117.691 11.0328 -16.0157 -78.0074 -21.1894 76.0912 -65.9692 TIMING: 302760 CPU: 917.776, 0.00286395/step Wall: 917.776, 0.00286395/step, 0.156913 hours remaining, 209.132812 MB of memory in use. ENERGY: 302760 731.5949 2051.4085 2001.8381 133.8268 -205741.1636 17598.9354 117.5243 0.0000 33808.6884 -149297.3471 295.2597 -183106.0356 -149203.9605 297.9338 -60.8912 -26.5507 556493.6286 1.5185 1.6409 PRESSURE: 302800 -287.898 70.1291 -117.92 122.783 -51.6763 92.8031 -121.831 43.175 -199.984 GPRESSURE: 302800 -240.086 44.6053 -109.93 188.511 -39.3297 162.826 -148.406 62.5627 -163.294 PRESSAVG: 302800 -43.1873 78.2095 23.6865 144.016 -38.6365 -36.9849 -44.8707 -35.5334 40.5343 GPRESSAVG: 302800 -38.8656 78.2997 17.6488 137.095 -40.2586 -36.8227 -50.1397 -37.7126 36.9735 TIMING: 302800 CPU: 917.892, 0.00290815/step Wall: 917.892, 0.00290815/step, 0.159302 hours remaining, 209.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 302800 755.7539 2075.8486 2011.3821 116.0055 -206338.3492 17740.0298 124.1298 0.0000 34262.8379 -149252.3616 299.2259 -183515.1996 -149150.7276 298.0439 -179.8528 -147.5698 557129.3878 -13.7632 -14.0502 PRESSURE: 302840 -12.7858 139.609 -26.2817 151.672 -5.7805 129.117 57.9278 88.6641 123.709 GPRESSURE: 302840 57.8112 153.983 -97.6219 210.425 1.61832 118.243 142.733 56.5269 157.754 PRESSAVG: 302840 -29.4735 90.912 -31.0096 134.204 -32.4549 64.7951 21.6412 5.85609 98.8271 GPRESSAVG: 302840 -30.404 105.876 -38.2752 124.461 -32.1927 73.4884 28.2991 -4.95177 98.1951 TIMING: 302840 CPU: 918.01, 0.00294082/step Wall: 918.01, 0.00294082/step, 0.161059 hours remaining, 209.132812 MB of memory in use. ENERGY: 302840 728.1606 2025.4951 1995.3043 117.2564 -206149.6573 17924.4772 131.4183 0.0000 34073.9923 -149153.5532 297.5766 -183227.5455 -149061.7808 298.1086 35.0477 72.3946 556972.6752 12.2996 11.8662 PRESSURE: 302880 -322.74 80.5103 -58.9199 84.9983 -184.204 -136.064 -76.1733 -204.431 -18.9384 GPRESSURE: 302880 -263.353 28.5963 -68.169 115.89 -147.663 -155.124 -60.1564 -144.421 -31.0611 PRESSAVG: 302880 -87.8022 169.752 -66.1015 167.583 -86.8266 -31.8501 -27.6815 -62.6316 119.809 GPRESSAVG: 302880 -87.7332 153.386 -58.1847 180.681 -85.7464 -23.7441 -25.5362 -61.1224 119.749 TIMING: 302880 CPU: 918.127, 0.00292483/step Wall: 918.127, 0.00292483/step, 0.160151 hours remaining, 209.132812 MB of memory in use. ENERGY: 302880 786.2943 2062.3311 1989.0206 103.4141 -206196.3661 17859.8863 122.5672 0.0000 34130.4615 -149142.3911 298.0698 -183272.8526 -149043.9871 297.9476 -175.2941 -147.3589 557410.7708 -18.2732 -17.9104 PRESSURE: 302920 -251.483 44.1465 184.16 25.1926 -241.045 76.8824 28.8734 -88.3016 34.9299 GPRESSURE: 302920 -164.659 84.9797 202.908 48.405 -214.831 130.512 59.0573 -193.441 33.7182 PRESSAVG: 302920 -203.635 28.2364 148.421 31.1031 3.51899 92.3802 72.182 -23.2665 204.531 GPRESSAVG: 302920 -206.898 35.352 158.175 22.9408 4.06756 81.5145 66.5386 -20.4294 208.898 TIMING: 302920 CPU: 918.245, 0.00294124/step Wall: 918.245, 0.00294124/step, 0.161017 hours remaining, 209.132812 MB of memory in use. ENERGY: 302920 708.8478 2043.7843 2001.8217 134.1857 -205958.4373 17567.4855 116.3042 0.0000 34238.4511 -149147.5570 299.0129 -183386.0081 -149042.3833 298.5472 -152.5328 -115.2574 557701.0071 1.4716 2.0224 PRESSURE: 302960 99.6393 20.1043 115.901 10.1166 -93.8438 127.737 -42.7888 -106.675 172.174 GPRESSURE: 302960 142.158 -7.1127 180.662 76.5199 -38.9318 176.888 -141.358 -144.434 168.855 PRESSAVG: 302960 -36.6746 4.84066 154.25 -19.9642 27.8948 108.597 -31.5603 -112.061 42.3416 GPRESSAVG: 302960 -35.3699 5.23948 143.289 -18.9817 31.1387 107.473 -31.1917 -111.802 37.3077 TIMING: 302960 CPU: 918.36, 0.00289532/step Wall: 918.36, 0.00289532/step, 0.158471 hours remaining, 209.132812 MB of memory in use. ENERGY: 302960 754.8346 2051.0891 2005.5899 115.1174 -206295.8152 17912.2870 117.0162 0.0000 34249.3822 -149090.4987 299.1084 -183339.8809 -149001.1853 299.4126 59.3232 90.6936 556092.5055 11.1873 11.0255 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 303000 WRITING COORDINATES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 303000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 303000 -4.15494 106.922 125.727 132.28 -117.012 144.687 38.5669 26.151 -8.22029 GPRESSURE: 303000 63.6392 47.5427 157.991 115.057 -123.741 109.114 31.208 86.28 28.1561 PRESSAVG: 303000 -40.2804 -27.5963 58.3764 -21.0828 -88.4776 134.759 -60.98 -50.197 56.4885 GPRESSAVG: 303000 -40.7049 -19.2986 68.7871 -17.3048 -94.8682 123.109 -71.3867 -44.1564 63.4479 TIMING: 303000 CPU: 918.524, 0.00409575/step Wall: 918.524, 0.00409575/step, 0.224128 hours remaining, 209.191406 MB of memory in use. ENERGY: 303000 734.8044 2062.1791 1997.3369 118.5313 -206297.8977 17835.6868 118.2048 0.0000 34346.6195 -149084.5349 299.9576 -183431.1544 -148989.0359 299.9493 -43.1291 -10.6485 557553.8747 -24.0898 -24.0417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 303000 PRESSURE: 303040 32.8536 -214.709 -113.027 -160.286 361.872 41.6827 -175.111 44.9455 165.839 GPRESSURE: 303040 86.0116 -131.344 -101.388 -188.915 376.659 61.1011 -208.691 60.0413 200.688 PRESSAVG: 303040 53.3466 -58.4211 71.3412 -19.5457 -113.748 63.8795 -0.544101 19.9247 38.6747 GPRESSAVG: 303040 48.6955 -71.5526 65.3197 -19.2878 -112.304 65.7604 12.1575 10.7368 42.5391 TIMING: 303040 CPU: 918.643, 0.00296526/step Wall: 918.643, 0.00296526/step, 0.162233 hours remaining, 209.191406 MB of memory in use. ENERGY: 303040 726.4639 2067.4109 1988.8527 112.6499 -206392.0475 18114.5905 119.9902 0.0000 34049.5359 -149212.5536 297.3631 -183262.0895 -149111.3988 298.9352 186.8549 221.1195 556970.9292 -7.2424 -7.0232 PRESSURE: 303080 131.728 -323.12 -159.532 -253.139 53.7808 -70.9803 -167.776 59.1891 -215.17 GPRESSURE: 303080 135.854 -272.871 -134.136 -258.54 154.032 -79.2258 -159.65 45.1081 -212.112 PRESSAVG: 303080 -42.9074 -200.407 -153.369 -133.184 75.988 34.728 -191.822 89.7781 -120.267 GPRESSAVG: 303080 -37.7285 -200.077 -153.705 -137.879 75.104 36.4474 -199.602 99.3038 -125.576 TIMING: 303080 CPU: 918.759, 0.00291379/step Wall: 918.759, 0.00291379/step, 0.159384 hours remaining, 209.191406 MB of memory in use. ENERGY: 303080 744.9132 2087.8827 1990.4810 107.6338 -206230.9961 17913.7014 113.0088 0.0000 34140.2189 -149133.1564 298.1550 -183273.3752 -149040.8092 298.8255 -9.8870 25.9248 556976.9204 -29.0621 -29.4003 PRESSURE: 303120 319.355 -24.532 -190.299 7.67941 379.619 68.2558 -111.61 254.42 364.834 GPRESSURE: 303120 327.167 -101.735 -208.408 54.8836 418.657 66.0943 -94.4355 271.74 423.646 PRESSAVG: 303120 -8.10577 -168.444 -121.041 -104.638 37.8255 -72.8251 -89.5717 111.56 19.4669 GPRESSAVG: 303120 -10.8035 -177.201 -119.009 -94.3044 39.1292 -62.828 -81.2058 109.467 20.6754 TIMING: 303120 CPU: 918.875, 0.00289376/step Wall: 918.875, 0.00289375/step, 0.158256 hours remaining, 209.191406 MB of memory in use. ENERGY: 303120 728.1748 2027.3949 1999.5084 114.5662 -206912.4717 18406.8753 116.0953 0.0000 34392.0424 -149127.8145 300.3543 -183519.8569 -149024.5935 298.2767 354.6026 389.8233 556071.9278 16.3956 16.3337 PRESSURE: 303160 172.827 -39.2396 -250.462 -34.9765 191.059 -183.747 -92.6916 -11.5113 -11.6627 GPRESSURE: 303160 182.522 6.29306 -197.721 -15.6583 204.105 -207.503 -198.354 56.621 56.5648 PRESSAVG: 303160 168.165 36.1985 -149.115 53.5995 27.5103 -108.226 -29.4469 77.9849 -75.3835 GPRESSAVG: 303160 167.541 49.6774 -160.933 41.0982 28.6979 -126.857 -35.0759 83.7725 -75.9033 TIMING: 303160 CPU: 918.992, 0.0029325/step Wall: 918.992, 0.0029325/step, 0.160342 hours remaining, 209.191406 MB of memory in use. ENERGY: 303160 703.5657 2030.8680 1988.4390 102.5707 -206382.4195 18017.2376 111.4985 0.0000 34326.1877 -149102.0522 299.7791 -183428.2399 -149006.4227 299.0785 117.4078 147.7306 557621.5209 40.0972 40.1120 PRESSURE: 303200 189.385 29.7591 -22.3607 -3.46454 283.428 93.1718 99.8136 153.18 229.398 GPRESSURE: 303200 263.217 82.9593 -102.91 39.9988 267.789 88.7995 87.833 106.616 264.955 PRESSAVG: 303200 -79.3307 -66.5725 -101.768 -85.5205 103.956 -22.7732 60.4442 94.8919 -42.7933 GPRESSAVG: 303200 -80.8876 -81.016 -84.3291 -76.6736 106.324 -8.22245 60.8932 82.0386 -44.5799 TIMING: 303200 CPU: 919.109, 0.00290867/step Wall: 919.109, 0.00290867/step, 0.159007 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 303200 726.4546 2123.3826 1988.9828 118.9344 -206344.3707 18155.4600 108.4304 0.0000 34028.3452 -149094.3806 297.1780 -183122.7258 -149004.0484 298.6232 234.0703 265.3201 557332.3328 -6.0561 -6.3813 PRESSURE: 303240 105.437 -32.5069 -9.7191 -4.81085 449.463 93.7056 7.58481 25.0816 145.908 GPRESSURE: 303240 81.4113 -47.8895 108.739 -21.9015 502.734 76.5515 -66.1377 0.546605 224.42 PRESSAVG: 303240 -19.7569 -19.3102 -3.07409 -15.1273 98.858 133.122 58.7787 119.408 -31.6498 GPRESSAVG: 303240 -21.381 -10.7063 -7.10551 -15.9347 99.9498 134.363 60.9684 124.324 -31.769 TIMING: 303240 CPU: 919.225, 0.00290604/step Wall: 919.225, 0.00290604/step, 0.158831 hours remaining, 209.191406 MB of memory in use. ENERGY: 303240 721.4995 2105.3379 2001.8611 120.4210 -206522.0304 18190.1927 106.1757 0.0000 34202.2427 -149074.2999 298.6967 -183276.5426 -148984.3086 298.7623 233.6025 269.5216 557766.8509 15.8171 15.5999 PRESSURE: 303280 -15.9354 -92.5485 -22.0395 -21.1871 180.454 -10.6877 -69.7839 -233.85 -75.8848 GPRESSURE: 303280 -5.94368 -140.391 4.78312 -25.6941 237.493 -23.6583 -104.059 -218.234 -50.5043 PRESSAVG: 303280 -87.3462 25.1511 100.651 73.7313 110.298 -4.08787 77.6484 -140.325 -60.5253 GPRESSAVG: 303280 -86.2205 34.7194 98.6354 69.474 114.759 -5.78266 80.551 -144.032 -64.9086 TIMING: 303280 CPU: 919.343, 0.0029423/step Wall: 919.343, 0.0029423/step, 0.16078 hours remaining, 209.191406 MB of memory in use. ENERGY: 303280 739.9114 2095.0501 1986.4134 104.6327 -206408.1473 17995.7418 105.4330 0.0000 34233.3175 -149147.6474 298.9681 -183380.9649 -149056.3211 299.1691 29.5447 60.3483 557856.3256 -12.5245 -12.1233 PRESSURE: 303320 45.5707 -96.5513 157.606 -26.4594 -93.6831 118.71 86.2883 -104.08 151.632 GPRESSURE: 303320 116.717 -119.01 152.587 9.02727 -116.16 45.3888 137.785 -70.5837 191.71 PRESSAVG: 303320 2.3629 -146.07 96.4923 -78.6993 0.352 144.236 26.3225 -105.086 18.2098 GPRESSAVG: 303320 2.21084 -150.757 88.3967 -79.5989 -2.87361 139.668 25.9713 -105.732 23.1014 TIMING: 303320 CPU: 919.459, 0.00291326/step Wall: 919.459, 0.00291326/step, 0.159161 hours remaining, 209.191406 MB of memory in use. ENERGY: 303320 747.5769 2052.4101 1988.1334 102.1834 -206472.4915 18003.9436 120.7727 0.0000 34225.5824 -149231.8890 298.9005 -183457.4714 -149132.6720 299.7734 34.5065 64.0891 557437.4543 6.9749 7.4795 PRESSURE: 303360 -41.517 -11.7056 189.962 44.7078 -171.417 49.4611 136.705 -34.8599 -322.067 GPRESSURE: 303360 35.7654 -165.495 170.032 47.7204 -138.905 96.0291 104.262 -31.1108 -332.653 PRESSAVG: 303360 16.4187 -121.512 64.5515 -45.847 -71.3146 138.634 -0.855886 -2.59158 58.604 GPRESSAVG: 303360 19.5794 -128.888 60.1677 -44.2606 -76.6476 138.318 4.7848 -1.25837 59.6946 TIMING: 303360 CPU: 919.575, 0.00290041/step Wall: 919.575, 0.00290041/step, 0.158427 hours remaining, 209.191406 MB of memory in use. ENERGY: 303360 753.5134 2106.5678 1984.9587 112.0549 -205967.4192 17646.1862 117.5457 0.0000 34056.5411 -149190.0514 297.4242 -183246.5925 -149095.6335 298.4395 -178.3339 -145.2642 557773.7471 1.2360 0.8755 PRESSURE: 303400 7.94151 -94.792 -92.9912 -59.1794 -77.8806 233.501 -145.144 236.505 75.7773 GPRESSURE: 303400 62.718 -106.768 -147.461 -36.5432 -115.7 167.449 -83.356 285.475 157.971 PRESSAVG: 303400 17.9797 7.75554 41.459 48.0823 -16.6354 93.0942 -12.0852 44.1413 -108.049 GPRESSAVG: 303400 18.8019 19.4881 49.4248 53.0366 -19.8864 93.2596 -32.8091 45.8934 -105.77 TIMING: 303400 CPU: 919.693, 0.0029339/step Wall: 919.693, 0.00293389/step, 0.160223 hours remaining, 209.191406 MB of memory in use. ENERGY: 303400 743.6744 2059.8093 2014.9921 109.3677 -206453.0492 18009.0951 113.4851 0.0000 34268.7012 -149133.9243 299.2771 -183402.6254 -149028.3038 298.7580 1.9461 34.9962 556884.5295 -35.5681 -35.6182 PRESSURE: 303440 -109.088 81.9846 43.5881 91.269 -26.3001 209.074 -71.3738 346.459 -142.888 GPRESSURE: 303440 -64.7323 19.6665 56.854 127.636 16.1494 186.544 -70.9171 388.823 -125.683 PRESSAVG: 303440 22.6115 -22.908 58.6474 5.83541 -6.85229 92.0907 -22.2191 181.481 -28.0934 GPRESSAVG: 303440 24.9299 -12.7762 48.8345 -5.72232 -1.37042 86.2779 6.90152 184.98 -34.6991 TIMING: 303440 CPU: 919.808, 0.00288258/step Wall: 919.808, 0.00288258/step, 0.157389 hours remaining, 209.191406 MB of memory in use. ENERGY: 303440 711.6815 2045.0384 1994.8072 103.1691 -206257.3019 17726.9356 108.0080 0.0000 34419.6033 -149148.0588 300.5950 -183567.6621 -149050.2164 298.9195 -92.7589 -58.0885 557246.3891 -4.1114 -3.7132 PRESSURE: 303480 96.0302 -42.5522 155.789 -48.2744 64.5526 -142.119 19.1209 107.37 139.895 GPRESSURE: 303480 108.61 10.6166 174.188 -107.621 79.3648 -147.999 -27.4248 73.5036 211.398 PRESSAVG: 303480 -24.3446 -38.1516 234.101 -41.0258 -64.3499 -11.9381 113.248 194.359 48.7218 GPRESSAVG: 303480 -23.7424 -39.6413 239.654 -40.0174 -66.9116 -5.78782 100.224 193.029 51.3725 TIMING: 303480 CPU: 919.925, 0.00292895/step Wall: 919.925, 0.00292895/step, 0.159888 hours remaining, 209.191406 MB of memory in use. ENERGY: 303480 726.8558 2077.5303 1987.6673 109.7489 -206630.9479 18024.4455 111.0622 0.0000 34394.3009 -149199.3371 300.3740 -183593.6380 -149106.8818 299.7992 100.1594 133.1242 555955.4215 -13.3242 -13.0938 PRESSURE: 303520 83.6444 108.135 2.23292 84.8568 319.585 -115.719 -77.3028 74.4122 -130.44 GPRESSURE: 303520 96.9506 121.041 21.2913 144.45 302.603 -98.07 -39.8156 39.6504 -26.535 PRESSAVG: 303520 -1.82411 96.8156 142.005 72.7335 130.542 -139.318 21.9977 72.5234 8.02345 GPRESSAVG: 303520 -0.665042 91.4081 139.374 84.0892 127.643 -130.88 21.8431 67.996 11.0298 TIMING: 303520 CPU: 920.043, 0.00294037/step Wall: 920.043, 0.00294037/step, 0.160479 hours remaining, 209.191406 MB of memory in use. ENERGY: 303520 749.7942 2053.2212 1983.6255 119.6258 -206749.1756 18069.2261 106.7688 0.0000 34387.9747 -149278.9393 300.3187 -183666.9140 -149180.6614 299.7223 90.9298 124.3397 555983.7645 45.5805 46.0025 PRESSURE: 303560 -28.4803 -0.408651 159.929 7.763 -302.935 -130.043 85.6281 3.67084 -50.5176 GPRESSURE: 303560 -0.699203 66.5917 151.81 -79.2962 -213.052 -101.032 101.762 21.4003 -77.9011 PRESSAVG: 303560 65.7183 153.851 70.6598 147.77 -31.2655 -133.441 9.2493 40.0826 -51.4091 GPRESSAVG: 303560 56.6137 153.38 70.7137 148.477 -20.4088 -138.431 6.86827 43.4249 -51.8494 TIMING: 303560 CPU: 920.16, 0.00292712/step Wall: 920.16, 0.00292712/step, 0.159723 hours remaining, 209.191406 MB of memory in use. ENERGY: 303560 744.4805 2040.8602 1985.8743 126.0609 -206322.6478 17848.4208 116.3502 0.0000 34221.8947 -149238.7061 298.8683 -183460.6008 -149137.2069 299.3785 -127.3111 -97.2176 557149.0790 -5.6521 -5.2148 PRESSURE: 303600 121.427 174.256 -199.679 191.305 152.739 -60.7514 -236.749 18.2912 106.196 GPRESSURE: 303600 188.628 214.868 -186.964 146.117 168.707 -87.1862 -130.765 9.90388 131.379 PRESSAVG: 303600 16.499 9.01095 59.8087 23.9543 61.6685 -74.3748 7.01304 26.1135 -39.6539 GPRESSAVG: 303600 26.677 11.2158 58.6678 23.5947 53.0945 -73.441 9.15795 26.598 -40.3521 TIMING: 303600 CPU: 920.275, 0.00289173/step Wall: 920.275, 0.00289173/step, 0.15776 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 303600 741.4344 2054.6219 1976.1363 115.7109 -206697.8569 18078.2198 120.3118 0.0000 34312.9225 -149298.4993 299.6633 -183611.4218 -149200.7851 299.9861 126.7874 162.9048 555472.0117 12.8378 13.1398 PRESSURE: 303640 120.74 -71.5034 -30.1564 -40.14 5.94381 -111.208 34.1927 42.7676 112.695 GPRESSURE: 303640 175.455 -68.3027 4.43366 -14.2501 39.7405 -117.012 37.0527 32.7444 116.263 PRESSAVG: 303640 94.7425 -31.1847 80.3475 -0.34029 -58.6383 -272.438 103.031 -150.195 -64.3774 GPRESSAVG: 303640 93.8023 -32.6966 88.3357 -10.0314 -56.9894 -276.607 96.0909 -140.856 -66.1693 TIMING: 303640 CPU: 920.392, 0.00290488/step Wall: 920.392, 0.00290488/step, 0.158445 hours remaining, 209.191406 MB of memory in use. ENERGY: 303640 710.8891 2052.0728 1971.6223 108.9260 -206664.5624 18079.8448 134.3465 0.0000 34316.8088 -149290.0521 299.6972 -183606.8609 -149192.7364 298.5380 79.7932 110.4862 555607.2598 -9.4244 -9.7855 PRESSURE: 303680 18.8247 -50.1017 -137.534 -25.6123 265.254 -77.6681 -71.6836 16.6225 -267.754 GPRESSURE: 303680 79.2216 -70.7903 -33.7561 -116.074 226.277 -139.206 -63.5168 75.5784 -184.561 PRESSAVG: 303680 -37.9884 -45.7109 -97.5129 -18.8099 194.085 -49.5584 -46.6031 58.6132 -112.182 GPRESSAVG: 303680 -41.6098 -48.7551 -92.1234 -19.8282 194.367 -39.0111 -43.3457 46.4442 -107.293 TIMING: 303680 CPU: 920.507, 0.00288712/step Wall: 920.507, 0.00288712/step, 0.157444 hours remaining, 209.191406 MB of memory in use. ENERGY: 303680 745.4379 2095.5307 1991.5115 102.6338 -206456.4873 17804.0712 118.0971 0.0000 34401.5543 -149197.6507 300.4373 -183599.2050 -149096.7416 298.6883 5.4414 40.3127 556024.2547 14.6379 15.1549 PRESSURE: 303720 71.7897 -255.758 55.4995 -249.497 -169.218 -289.927 253.912 -122.459 59.6633 GPRESSURE: 303720 102.356 -255.048 12.2916 -271.592 -106.182 -245.326 275.718 -123.491 52.7724 PRESSAVG: 303720 59.9142 -130.11 -82.035 -120.15 71.7373 -88.8644 59.343 39.307 -130.87 GPRESSAVG: 303720 61.0874 -136.772 -87.8755 -111.052 75.6565 -92.3217 55.7433 38.4115 -136.533 TIMING: 303720 CPU: 920.624, 0.00291806/step Wall: 920.624, 0.00291806/step, 0.159099 hours remaining, 209.191406 MB of memory in use. ENERGY: 303720 737.1469 2092.5690 1993.8459 121.0117 -206364.5461 17894.3120 123.8459 0.0000 34278.6745 -149123.1402 299.3642 -183401.8147 -149029.7663 300.2849 -12.5884 16.3155 556578.2332 0.2604 0.0704 PRESSURE: 303760 -40.3646 -27.9977 -130.967 -0.13905 -114.569 -91.2015 11.7898 -44.8219 -241.173 GPRESSURE: 303760 -32.0911 -37.6122 -91.2863 -44.2602 -92.8183 -78.5138 4.2549 -50.3219 -169.344 PRESSAVG: 303760 126.93 -49.6269 -103.147 -27.227 -11.2375 -156.148 96.4474 -37.2043 -46.4382 GPRESSAVG: 303760 126.504 -45.8922 -113.045 -23.7313 -15.0217 -160.122 104.798 -38.4178 -43.1134 TIMING: 303760 CPU: 920.742, 0.00294349/step Wall: 920.742, 0.00294349/step, 0.160453 hours remaining, 209.191406 MB of memory in use. ENERGY: 303760 780.3566 2078.7456 2002.2263 119.0253 -206503.1438 17917.0003 119.4278 0.0000 34318.0421 -149168.3197 299.7080 -183486.3618 -149069.9563 299.9333 -132.0355 -98.0846 557791.4358 23.0848 22.7895 PRESSURE: 303800 -259.598 -178.932 -46.2118 -130.197 -37.7507 154.628 -31.9783 62.8826 -264.596 GPRESSURE: 303800 -235.821 -162.551 -57.4641 -78.2123 -0.984868 151.334 -20.0014 22.2955 -226.562 PRESSAVG: 303800 16.404 -42.6415 -70.7307 2.43552 15.6515 115.562 -14.0371 81.284 -34.5437 GPRESSAVG: 303800 19.0053 -42.8067 -57.5928 -10.0477 18.4023 121.361 -25.3771 82.5654 -40.2426 TIMING: 303800 CPU: 920.859, 0.00293592/step Wall: 920.859, 0.00293592/step, 0.160007 hours remaining, 209.191406 MB of memory in use. ENERGY: 303800 747.2088 2082.1510 2010.6768 115.3197 -206145.6762 17643.7634 116.6838 0.0000 34239.2833 -149190.5894 299.0202 -183429.8727 -149091.7987 299.5404 -187.3147 -154.4561 558060.6451 -0.8294 -0.9450 PRESSURE: 303840 -72.9691 -151.943 82.1391 -104.277 -95.6754 380.052 156.704 230.206 -47.0593 GPRESSURE: 303840 -33.1334 -159.69 88.0525 -48.4983 -45.3702 378.829 184.166 250.341 -41.274 PRESSAVG: 303840 -165.755 -83.7265 -0.46774 -31.4756 112.278 217.952 52.5454 93.8378 14.1306 GPRESSAVG: 303840 -164.236 -81.184 -1.60546 -22.2896 110.763 213.607 61.4236 93.6346 13.8454 TIMING: 303840 CPU: 920.976, 0.00291729/step Wall: 920.976, 0.00291729/step, 0.15896 hours remaining, 209.191406 MB of memory in use. ENERGY: 303840 757.0399 2041.0598 1982.8049 114.9260 -206090.5152 17752.2924 115.5607 0.0000 34178.1189 -149148.7126 298.4860 -183326.8315 -149049.4193 298.7261 -71.9013 -39.9259 558685.9443 -13.1157 -13.2092 PRESSURE: 303880 -180.962 -43.9064 -14.0641 2.87186 -12.8331 220.119 -58.4398 -0.49115 -328.416 GPRESSURE: 303880 -116.241 -56.9869 -64.0381 49.9689 -3.00255 273.279 21.4533 24.6979 -301.022 PRESSAVG: 303880 58.7741 -14.5953 -22.9189 24.5551 59.8929 204.281 -12.7347 11.6613 -105.214 GPRESSAVG: 303880 53.0099 -9.63192 -22.7532 20.1917 60.5346 203.265 -12.5804 14.124 -99.1896 TIMING: 303880 CPU: 921.094, 0.00294913/step Wall: 921.094, 0.00294913/step, 0.160662 hours remaining, 209.191406 MB of memory in use. ENERGY: 303880 746.8722 2123.0223 1980.4771 122.8936 -206329.3533 17821.1466 114.2517 0.0000 34167.9070 -149252.7828 298.3968 -183420.6898 -149170.5447 298.8211 -174.0703 -140.0886 558076.3428 4.4843 4.7850 PRESSURE: 303920 154.139 11.0847 227.906 44.8072 3.53667 177.416 88.6812 -19.8782 39.7328 GPRESSURE: 303920 238.701 -30.8567 220.382 33.0519 -18.9464 158.109 9.51308 -60.119 92.7046 PRESSAVG: 303920 75.5422 3.94587 104.751 41.3373 52.4 191.427 9.8163 -27.3403 -59.5162 GPRESSAVG: 303920 78.7461 -0.719442 97.113 39.2839 49.7338 190.51 4.19628 -32.0053 -58.9354 TIMING: 303920 CPU: 921.212, 0.00294564/step Wall: 921.212, 0.00294564/step, 0.160439 hours remaining, 209.191406 MB of memory in use. ENERGY: 303920 715.3823 2101.0230 1995.8147 104.6819 -206278.1279 17889.1248 117.7639 0.0000 34171.3928 -149182.9444 298.4273 -183354.3372 -149087.0900 299.6305 65.8030 104.1532 557524.3012 22.8087 23.1815 PRESSURE: 303960 -101.907 -82.3459 67.5256 -8.00613 -33.6699 -118.605 -22.2431 -174.469 -10.7227 GPRESSURE: 303960 -127.183 -150.29 86.8751 67.2771 77.1123 -210.41 -38.4668 -96.1916 5.90454 PRESSAVG: 303960 68.8408 -76.5817 82.2792 -16.9303 -75.1129 74.5363 -32.5959 -38.6867 46.3395 GPRESSAVG: 303960 62.7389 -81.0237 83.9081 -15.3446 -70.009 69.9106 -32.5291 -34.2286 47.6483 TIMING: 303960 CPU: 921.329, 0.00293871/step Wall: 921.329, 0.00293871/step, 0.160029 hours remaining, 209.191406 MB of memory in use. ENERGY: 303960 764.6272 2109.7443 2005.8956 116.8097 -206319.9029 17882.2135 117.0030 0.0000 34061.8145 -149261.7952 297.4703 -183323.6097 -149163.9390 298.1586 -48.7666 -14.7221 557283.0214 13.3558 13.4594 PRESSURE: 304000 59.6123 -143.85 -50.0645 -97.6683 -399.444 -66.2522 -38.4849 -120.967 -65.6157 GPRESSURE: 304000 87.7101 -170.857 -30.2002 -154.597 -355.272 -18.068 -25.9458 -150.611 -24.7734 PRESSAVG: 304000 -47.5888 -82.7968 109.337 -6.7738 17.6392 -112.593 59.9139 -161.482 57.2642 GPRESSAVG: 304000 -37.7782 -72.1459 108.105 -6.62263 9.8633 -116.374 72.7587 -155.082 54.1191 TIMING: 304000 CPU: 921.448, 0.00296111/step Wall: 921.448, 0.00296111/step, 0.161216 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 304000 785.1272 2053.5736 1985.8673 104.5530 -206383.9814 17834.9500 116.8942 0.0000 34270.3470 -149232.6693 299.2915 -183503.0163 -149140.0124 299.0670 -135.1492 -97.4453 557599.0289 9.1049 8.7347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 304000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 304000 WRITING COORDINATES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 304000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 304040 -189.992 100.067 -63.209 105.194 -373.187 113.721 30.3035 98.5129 154.252 GPRESSURE: 304040 -144.903 178.461 -13.9821 103.919 -323.138 94.4034 36.7285 64.0463 161.58 PRESSAVG: 304040 -35.7056 11.5211 -32.255 26.688 -91.6022 -3.85008 14.4446 -41.5978 41.4347 GPRESSAVG: 304040 -34.6472 8.52979 -19.5109 28.2845 -91.9548 3.4472 -1.44738 -55.3559 42.6953 TIMING: 304040 CPU: 921.584, 0.00340651/step Wall: 921.584, 0.00340651/step, 0.185428 hours remaining, 209.191406 MB of memory in use. ENERGY: 304040 732.5281 2062.8278 2004.1293 123.5751 -206344.4520 17861.3112 119.5879 0.0000 34180.9964 -149259.4962 298.5111 -183440.4926 -149165.2392 298.3142 -136.3089 -102.1538 558424.7222 -28.6244 -27.9689 PRESSURE: 304080 57.5742 65.7306 105.191 18.0489 0.729515 226.42 174.811 161.589 -109.773 GPRESSURE: 304080 60.9269 143.023 77.4444 -27.7532 4.68937 273.778 207.887 60.714 -19.4699 PRESSAVG: 304080 -0.915641 -44.35 79.0787 -62.7249 -124.448 144.781 166.558 109.778 69.1049 GPRESSAVG: 304080 -3.81966 -46.8127 79.1377 -63.0514 -121.446 138.615 176.115 114.819 68.7108 TIMING: 304080 CPU: 921.702, 0.00294744/step Wall: 921.702, 0.00294744/step, 0.160406 hours remaining, 209.191406 MB of memory in use. ENERGY: 304080 779.3244 2059.0592 1966.0496 120.7845 -206209.3978 17931.3195 121.1702 0.0000 33935.5041 -149296.1863 296.3672 -183231.6904 -149198.7652 297.9153 -17.1566 15.3821 558602.2696 -18.7529 -18.8516 PRESSURE: 304120 90.3123 -126.789 176.904 -218.524 235.193 137.747 185.878 115.097 255.927 GPRESSURE: 304120 119.265 -88.6497 116.753 -246.708 286.572 47.3733 200.155 133.839 274.024 PRESSAVG: 304120 -13.0161 6.96569 25.9642 -81.8086 -12.3092 165.483 68.5963 122.862 -12.6405 GPRESSAVG: 304120 -13.432 -1.15925 22.931 -86.3876 -8.60951 169.333 57.5665 120.135 -15.8243 TIMING: 304120 CPU: 921.819, 0.00292077/step Wall: 921.819, 0.00292077/step, 0.158922 hours remaining, 209.191406 MB of memory in use. ENERGY: 304120 686.6322 2085.6687 1994.1914 100.1469 -206465.7122 18095.1477 118.0181 0.0000 34092.5271 -149293.3801 297.7385 -183385.9072 -149202.5823 297.3749 193.8109 226.6202 558376.2123 -12.6553 -12.6219 PRESSURE: 304160 -143.422 25.854 118.326 -19.7416 -46.6553 -27.2944 159.31 -15.4253 -39.5762 GPRESSURE: 304160 -73.0466 -23.6948 110.063 24.7695 -22.0493 33.056 139.636 -120.298 -34.3947 PRESSAVG: 304160 17.9664 50.7627 94.089 -15.0642 -15.0266 274.743 120.174 240.373 -22.4196 GPRESSAVG: 304160 21.0178 63.61 84.3324 -20.1742 -21.154 276.593 126.556 245.763 -19.4893 TIMING: 304160 CPU: 921.935, 0.00292391/step Wall: 921.935, 0.0029239/step, 0.15906 hours remaining, 209.191406 MB of memory in use. ENERGY: 304160 740.8974 2112.5720 1987.3031 126.9511 -206325.7395 17729.8959 118.8358 0.0000 34169.6279 -149339.6562 298.4119 -183509.2842 -149246.6729 297.7159 -76.5513 -43.1636 557834.7221 -6.4933 -6.5418 PRESSURE: 304200 30.9465 268.363 324.05 211.445 -297.189 2.30016 253.064 2.31665 0.951655 GPRESSURE: 304200 86.8203 237.598 254.999 106.434 -269.373 -38.4904 325.508 68.7503 6.95918 PRESSAVG: 304200 99.5251 111.103 139.573 57.4916 8.68291 15.3095 131.145 40.9484 -158.638 GPRESSAVG: 304200 92.9148 110.394 153.019 57.4573 17.0041 14.828 119.07 34.8171 -160.667 TIMING: 304200 CPU: 922.05, 0.00285749/step Wall: 922.05, 0.00285749/step, 0.155416 hours remaining, 209.191406 MB of memory in use. ENERGY: 304200 750.7390 2117.5515 1986.9969 116.8039 -206045.0326 17632.3470 112.2865 0.0000 34033.7463 -149294.5615 297.2252 -183328.3077 -149197.0568 298.3413 -88.4302 -58.5311 557645.5250 -16.8100 -16.9160 PRESSURE: 304240 -269.806 103.282 89.2504 46.7981 -236.4 -59.5343 -66.5767 -30.1276 -173.916 GPRESSURE: 304240 -213.44 102.986 38.547 61.9039 -277.188 -7.66384 -30.5436 -29.4264 -100.7 PRESSAVG: 304240 52.0274 170.726 189.46 114.123 -251.536 11.8901 54.1046 28.5039 96.305 GPRESSAVG: 304240 53.0446 167.292 192.643 123.491 -255.712 15.301 62.4302 34.7046 99.3385 TIMING: 304240 CPU: 922.166, 0.00291382/step Wall: 922.166, 0.00291382/step, 0.158447 hours remaining, 209.191406 MB of memory in use. ENERGY: 304240 733.1510 2084.3276 2016.3391 126.7460 -206050.5503 17561.3917 120.3029 0.0000 34126.0835 -149282.2085 298.0316 -183408.2920 -149189.8412 298.5997 -226.7072 -197.1093 557338.4485 -34.4011 -34.4430 PRESSURE: 304280 -15.6878 99.9812 14.4742 95.8113 -35.6774 -179.229 -103.758 -150.385 -229.035 GPRESSURE: 304280 84.1447 -31.1532 -98.5446 157.851 -37.1605 -93.9738 -94.7171 -165.401 -212.846 PRESSAVG: 304280 -6.20414 64.09 90.8877 22.1218 49.4056 -47.1225 -43.0533 -20.5839 75.9244 GPRESSAVG: 304280 -5.68193 60.8625 83.2464 28.2953 51.5398 -49.0496 -34.4733 -22.639 73.1724 TIMING: 304280 CPU: 922.284, 0.00293908/step Wall: 922.284, 0.00293908/step, 0.159788 hours remaining, 209.191406 MB of memory in use. ENERGY: 304280 745.9649 2143.9294 2033.2036 114.4210 -206748.3476 18090.8205 123.4562 0.0000 34274.7741 -149221.7780 299.3301 -183496.5521 -149123.6953 298.8513 -93.4666 -55.2873 556290.8183 39.7086 39.6768 LDB: ============= START OF LOAD BALANCING ============== 925.693 LDB: ============== END OF LOAD BALANCING =============== 925.694 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 925.695 PRESSURE: 304320 328.253 86.3106 -118.294 122.608 39.7838 -297.003 -161.371 -271.291 74.5591 GPRESSURE: 304320 342.429 4.52907 -103.846 146.593 86.3741 -282.78 -199.738 -292.72 111.67 PRESSAVG: 304320 140.365 19.9182 37.9189 39.9606 -48.5632 -183.674 -45.7076 -144.964 -54.071 GPRESSAVG: 304320 138.401 11.8508 39.6051 44.8102 -51.1489 -178.169 -43.6562 -152.605 -50.3844 TIMING: 304320 CPU: 922.402, 0.00296395/step Wall: 922.402, 0.00296395/step, 0.161107 hours remaining, 207.144531 MB of memory in use. ENERGY: 304320 702.8769 2058.7649 2006.5197 117.9195 -206840.5911 18285.6244 127.0824 0.0000 34281.6474 -149260.1558 299.3902 -183541.8032 -149157.8581 298.5395 147.5319 180.1577 556531.5713 12.5770 12.2891 PRESSURE: 304360 -286.676 1.3892 -65.0146 102.156 135.27 31.7688 -12.8803 22.8648 85.6911 GPRESSURE: 304360 -193.106 37.5446 -82.5774 -0.0659896 133.513 172.622 -1.77583 -56.6989 84.698 PRESSAVG: 304360 78.9226 -74.2462 -89.695 3.54537 5.93504 -22.8571 -80.8487 -13.8756 -64.986 GPRESSAVG: 304360 79.9535 -58.0859 -88.1369 -11.4204 8.30336 -23.4335 -94.5198 -4.97047 -68.3796 TIMING: 304360 CPU: 922.52, 0.00293831/step Wall: 922.52, 0.00293831/step, 0.159681 hours remaining, 207.214844 MB of memory in use. ENERGY: 304360 743.3932 2133.1335 2006.9560 111.4532 -206508.7548 17990.7502 125.1788 0.0000 34243.9640 -149153.9259 299.0611 -183397.8899 -149062.2608 299.0294 -21.9049 8.3684 556712.5295 6.6239 6.6258 LDB: ============= START OF LOAD BALANCING ============== 925.988 LDB: Largest compute 4820 load 0.029258 is 24.8% of average load 0.117799 LDB: Average compute 0.001721 is 1.5% of average load 0.117799 LDB: TIME 925.99 LOAD: AVG 0.117799 MAX 0.161618 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.215 MB LDB: TIME 925.99 LOAD: AVG 0.117799 MAX 0.161618 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.215 MB LDB: TIME 925.99 LOAD: AVG 0.117799 MAX 0.161618 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.215 MB LDB: ============== END OF LOAD BALANCING =============== 925.992 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 925.996 PRESSURE: 304400 -0.257444 22.3964 -130.674 77.2244 12.382 84.3463 -14.9908 -32.7178 126.407 GPRESSURE: 304400 68.2133 15.3114 -117.63 -11.0194 40.031 48.9644 -17.1637 -27.3262 131.272 PRESSAVG: 304400 -108.719 -42.9479 -95.0556 25.7447 46.4168 -55.6989 -0.791147 -116.733 5.47274 GPRESSAVG: 304400 -104.92 -53.9852 -112.066 32.6512 42.5287 -68.5929 9.79175 -112.452 6.5289 TIMING: 304400 CPU: 922.645, 0.00313205/step Wall: 922.645, 0.00313205/step, 0.170174 hours remaining, 206.097656 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: 304400 702.2978 2161.5064 2009.3151 119.2372 -206381.2836 17913.1739 114.0229 0.0000 34154.9974 -149206.7329 298.2841 -183361.7304 -149115.2859 299.2300 46.1771 79.8386 556861.9860 -18.9432 -18.6207 PRESSURE: 304440 -134.431 53.3111 -215.171 114.923 54.3629 74.5191 -68.3166 -102.572 -8.6155 GPRESSURE: 304440 -84.4789 45.5458 -236.001 37.4479 63.4073 125.884 -128.731 -129.123 20.0075 PRESSAVG: 304440 -75.1537 -40.8638 -138.449 19.1834 11.6616 52.1444 -8.4178 -100.101 52.4042 GPRESSAVG: 304440 -77.066 -35.2249 -126.588 14.4692 16.3255 52.3377 -16.5956 -101.574 49.777 TIMING: 304440 CPU: 922.762, 0.00291837/step Wall: 922.762, 0.00291837/step, 0.158532 hours remaining, 206.097656 MB of memory in use. ENERGY: 304440 732.1014 2094.3043 1987.0714 120.8810 -206022.2778 17761.1200 120.6177 0.0000 34056.7735 -149149.4084 297.4263 -183206.1819 -149058.4836 298.8981 -29.5612 -0.3547 557314.8522 -3.6960 -3.6545 PRESSURE: 304480 -77.5031 -113.161 -50.9898 -32.5441 129.918 117.344 -8.26795 5.25309 -33.6318 GPRESSURE: 304480 -31.2386 -122.117 -117.859 -29.2419 191.322 72.0675 71.6524 27.1135 -49.1248 PRESSAVG: 304480 -17.7537 -29.0742 -149.906 41.5438 59.747 183.01 -48.135 23.7959 11.3098 GPRESSAVG: 304480 -21.01 -34.7712 -154.324 46.8796 59.2766 181.357 -46.5914 11.7606 15.1941 TIMING: 304480 CPU: 922.878, 0.00291139/step Wall: 922.878, 0.00291139/step, 0.158121 hours remaining, 206.097656 MB of memory in use. ENERGY: 304480 775.8516 2081.1211 1980.1293 104.7281 -206248.4564 17853.4832 111.0323 0.0000 34169.2643 -149172.8466 298.4087 -183342.1109 -149084.7140 298.0101 6.2611 36.9861 556930.1134 17.7677 17.8203 PRESSURE: 304520 106.761 -174.99 10.8227 -105.005 -32.5574 -29.4266 65.3559 26.8028 -267.759 GPRESSURE: 304520 134.896 -196.722 5.07348 -50.7798 -8.4353 -121.32 112.427 88.0707 -210.06 PRESSAVG: 304520 -10.4133 -120.555 -26.563 -51.4987 -24.4522 -104.555 2.664 -119.18 7.86641 GPRESSAVG: 304520 -6.8987 -113.828 -28.2966 -55.8057 -21.9355 -95.8671 0.946935 -118.023 1.14763 TIMING: 304520 CPU: 922.996, 0.00294127/step Wall: 922.996, 0.00294126/step, 0.159711 hours remaining, 206.097656 MB of memory in use. ENERGY: 304520 737.8377 2062.1894 1998.3441 113.0828 -206008.5962 17690.6520 113.0571 0.0000 34123.9152 -149169.5179 298.0126 -183293.4331 -149073.7534 298.0400 -64.5187 -27.8664 556652.9783 -8.9997 -9.2289 PRESSURE: 304560 26.0461 140.734 14.2289 202.351 35.2409 142.004 38.3401 191.965 171.963 GPRESSURE: 304560 61.8078 185.506 -48.9913 112.452 13.5962 107.842 11.2279 243.05 258.168 PRESSAVG: 304560 35.1899 -30.3141 2.16993 40.9448 -46.8139 93.4348 47.7 149.32 53.3663 GPRESSAVG: 304560 29.5246 -35.5961 4.00196 39.5944 -48.9982 91.852 60.5827 157.024 60.895 TIMING: 304560 CPU: 923.114, 0.00294076/step Wall: 923.114, 0.00294076/step, 0.159651 hours remaining, 206.097656 MB of memory in use. ENERGY: 304560 756.3943 2050.2026 1968.7684 119.0041 -206253.8712 17916.5499 123.6236 0.0000 34166.3430 -149152.9852 298.3832 -183319.3282 -149058.8580 298.0426 77.7502 111.1906 556518.2545 13.9141 13.8071 PRESSURE: 304600 -70.1861 -127.484 45.8069 -78.6001 -254.58 43.6262 76.328 130.219 256.89 GPRESSURE: 304600 24.7418 -212.739 33.7605 5.5144 -257.135 8.0789 41.2029 210.499 259.139 PRESSAVG: 304600 81.4005 -93.7818 57.4244 -24.9699 -126.317 -14.4323 78.7311 59.489 105.21 GPRESSAVG: 304600 80.8922 -92.5782 53.1304 -20.4472 -125.048 -7.25012 78.7165 57.002 104.704 TIMING: 304600 CPU: 923.231, 0.00293841/step Wall: 923.231, 0.00293841/step, 0.15949 hours remaining, 206.097656 MB of memory in use. ENERGY: 304600 764.4359 2115.9088 1989.7306 101.5394 -206236.8220 17868.0379 125.1096 0.0000 34169.0713 -149102.9885 298.4070 -183272.0599 -149007.0556 298.1368 -22.6254 8.9155 556792.4713 20.0978 20.1828 PRESSURE: 304640 -245.943 121.547 20.7577 123.998 -225.111 -14.0465 49.3854 48.226 -225.92 GPRESSURE: 304640 -256.187 182.033 -23.1195 130.073 -199.196 -142.692 29.2297 103.303 -114.534 PRESSAVG: 304640 12.5825 89.2462 -13.3907 98.6059 -76.8129 72.1936 31.9861 148.127 35.1787 GPRESSAVG: 304640 15.8755 93.1236 -7.47257 96.1263 -83.4885 64.8207 20.8914 147.846 38.5494 TIMING: 304640 CPU: 923.349, 0.00293675/step Wall: 923.349, 0.00293675/step, 0.159368 hours remaining, 206.097656 MB of memory in use. ENERGY: 304640 774.8665 2145.3894 2001.5888 110.8917 -206262.6356 17824.9392 117.4540 0.0000 34226.8823 -149060.6236 298.9119 -183287.5059 -148970.5827 299.1804 -232.3247 -189.9722 557570.3679 -9.6839 -9.6879 PRESSURE: 304680 214.034 110.606 123.553 129.159 278.841 -66.6282 106.117 -111.828 595.662 GPRESSURE: 304680 268.597 57.8086 93.7042 108.947 284.924 -88.8341 119.248 -203.234 631.903 PRESSAVG: 304680 -84.7751 60.1703 26.3869 72.9134 -146.269 -39.7668 12.7839 -19.9276 327.954 GPRESSAVG: 304680 -85.4576 62.0184 30.3882 67.1483 -138.065 -36.2 16.5614 -23.483 320.013 TIMING: 304680 CPU: 923.466, 0.00293298/step Wall: 923.466, 0.00293298/step, 0.15913 hours remaining, 206.097656 MB of memory in use. ENERGY: 304680 727.4922 2096.4760 2019.7244 125.4425 -206824.4247 18293.1314 122.0142 0.0000 34313.8364 -149126.3077 299.6713 -183440.1441 -149034.7473 300.0495 362.8457 395.1415 555361.5045 32.3033 32.1635 PRESSURE: 304720 -147.619 117.277 76.2043 125.051 -430.091 -230.897 16.9764 -318.797 500.942 GPRESSURE: 304720 -66.2859 99.7484 57.9916 188.756 -442.249 -75.7733 65.2785 -365.246 539.879 PRESSAVG: 304720 -99.0923 78.0431 -54.194 83.3307 -95.6471 34.9949 -70.5106 -34.7552 154.187 GPRESSAVG: 304720 -93.4332 67.9462 -53.3328 89.5045 -100.528 33.0375 -78.1188 -21.1641 155.291 TIMING: 304720 CPU: 923.583, 0.00291931/step Wall: 923.583, 0.00291931/step, 0.158356 hours remaining, 206.097656 MB of memory in use. ENERGY: 304720 722.3139 2112.2093 2004.0694 120.9468 -206321.8885 17807.0987 128.9063 0.0000 34239.5342 -149186.8100 299.0224 -183426.3443 -149096.0545 299.5313 -25.5895 10.4480 556916.5844 -13.5175 -12.8900 PRESSURE: 304760 -54.7207 -64.8641 68.3075 -39.3743 -14.892 141.991 -25.8459 69.5596 -149.768 GPRESSURE: 304760 7.38431 -66.5243 60.8894 -130.42 0.393324 156.823 34.0327 22.5063 -142.082 PRESSAVG: 304760 -30.565 28.6823 77.8527 53.8774 -196.044 -25.5514 -16.6383 -107.66 182.731 GPRESSAVG: 304760 -40.1856 35.2224 77.5759 56.5032 -188.525 -28.6808 -8.69584 -115.336 186.135 TIMING: 304760 CPU: 923.7, 0.00291979/step Wall: 923.7, 0.00291979/step, 0.15835 hours remaining, 206.097656 MB of memory in use. ENERGY: 304760 770.5464 2147.4139 2016.2865 116.9907 -206645.8698 17966.4564 126.7131 0.0000 34227.7862 -149273.6765 298.9198 -183501.4628 -149174.6723 300.1391 -73.1269 -44.7680 556653.3330 -14.6258 -14.1919 PRESSURE: 304800 53.8413 32.1989 226.084 54.6841 -135.833 0.757545 122.168 -109.974 -72.4332 GPRESSURE: 304800 92.9631 -19.848 206.37 22.4185 -88.8598 102.092 120.301 -174.015 -57.2674 PRESSAVG: 304800 29.2451 -128.567 145.201 -107.03 42.6725 4.49018 48.0325 -91.5753 55.2049 GPRESSAVG: 304800 36.8302 -128.032 136.101 -114.586 43.6396 12.3539 51.7476 -91.6458 47.9621 TIMING: 304800 CPU: 923.818, 0.00295521/step Wall: 923.818, 0.00295521/step, 0.160238 hours remaining, 206.097656 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: 304800 718.2384 2074.1798 1998.4743 122.8378 -206212.7785 17746.5274 118.7532 0.0000 34250.1638 -149183.6038 299.1152 -183433.7676 -149084.4339 299.1948 -51.4750 -17.7214 557576.0866 42.3741 42.8106 PRESSURE: 304840 -163.689 -302.862 54.9 -321.953 51.3918 113.722 -67.0994 90.9114 -34.5059 GPRESSURE: 304840 -161.529 -259.725 108.518 -263.079 127.132 53.808 -180.11 86.1897 -13.4265 PRESSAVG: 304840 -122.631 -65.5597 71.3993 -72.686 19.2563 115.56 -41.3052 50.0418 -70.4546 GPRESSAVG: 304840 -124.418 -70.3864 84.9388 -65.9912 13.2684 117.139 -50.1081 44.8714 -61.137 TIMING: 304840 CPU: 923.935, 0.00294132/step Wall: 923.935, 0.00294132/step, 0.159452 hours remaining, 206.097656 MB of memory in use. ENERGY: 304840 721.2091 2096.4232 2006.5903 123.7620 -206328.9161 17881.0526 114.0338 0.0000 34295.4778 -149090.3673 299.5109 -183385.8451 -148991.7577 298.1590 -48.9344 -15.9414 557667.0033 -57.9433 -57.4288 PRESSURE: 304880 -179.847 72.822 92.8665 63.7403 50.2349 -8.4026 6.53846 6.10076 -261.574 GPRESSURE: 304880 -108.932 73.9622 117.526 36.9328 63.9295 -66.1223 -85.7279 35.3702 -250.487 PRESSAVG: 304880 -108.639 -64.1706 67.7871 -78.8393 96.0085 75.1427 -49.7036 73.782 -49.161 GPRESSAVG: 304880 -105.398 -60.8527 63.9481 -84.0479 98.0639 53.8443 -37.8769 86.7042 -54.6184 TIMING: 304880 CPU: 924.052, 0.00291371/step Wall: 924.052, 0.00291371/step, 0.157923 hours remaining, 206.097656 MB of memory in use. ENERGY: 304880 785.4590 2146.2797 2005.0208 115.3252 -206416.5117 17873.0338 112.5214 0.0000 34373.9629 -149004.9089 300.1964 -183378.8718 -148913.0111 299.6680 -130.3955 -98.4964 557427.3581 -20.5973 -20.6510 PRESSURE: 304920 -87.4977 121.31 214.705 125.268 308.771 -128.964 203.021 -121.342 67.0548 GPRESSURE: 304920 -109.973 84.0246 246.985 193.882 362.371 -99.145 190.033 -135.052 128.059 PRESSAVG: 304920 -82.9691 29.7543 3.61767 22.8199 64.9286 -43.9319 -33.769 -28.4067 35.9575 GPRESSAVG: 304920 -87.8359 24.0419 10.8407 30.3201 63.2754 -26.1379 -42.5236 -35.1623 42.8662 TIMING: 304920 CPU: 924.169, 0.00292187/step Wall: 924.169, 0.00292187/step, 0.158333 hours remaining, 206.097656 MB of memory in use. ENERGY: 304920 705.3055 2106.1860 2019.3670 122.1682 -206342.5948 18027.0986 118.2456 0.0000 34184.9092 -149059.3146 298.5453 -183244.2238 -148952.3493 299.5399 96.1094 126.8191 556006.1136 5.9723 6.1019 PRESSURE: 304960 132.583 -28.4763 -75.0161 -35.4619 31.5627 -63.9015 -19.5513 -52.6833 132.473 GPRESSURE: 304960 195.796 -0.921797 -104.037 -4.74553 12.7281 -115.267 36.456 -68.3194 186.66 PRESSAVG: 304960 -2.45235 4.29307 -0.215447 8.46695 133.082 3.76748 20.8662 10.7688 -30.1337 GPRESSAVG: 304960 4.46275 8.73296 -9.72543 6.45417 134.643 -0.253368 23.7115 11.326 -39.3124 TIMING: 304960 CPU: 924.285, 0.00291296/step Wall: 924.285, 0.00291296/step, 0.157818 hours remaining, 206.097656 MB of memory in use. ENERGY: 304960 754.2082 2134.6505 1993.1228 109.4222 -206567.6990 18004.1056 112.1494 0.0000 34350.6911 -149109.3492 299.9931 -183460.0403 -149016.6892 299.4930 98.8729 131.7280 555507.1854 33.4986 33.2644 PRESSURE: 305000 -188.561 27.2298 -88.914 18.5095 287.953 20.8147 -38.8498 87.6549 -77.8659 GPRESSURE: 305000 -189.849 -80.1412 -121.53 -66.693 328.404 19.4687 71.8942 58.0471 -10.4315 PRESSAVG: 305000 31.8918 -26.8362 -81.0598 -28.1941 114.71 -31.6779 -22.6431 9.22299 -117.443 GPRESSAVG: 305000 20.1886 -34.1369 -77.8986 -20.4488 117.717 -39.8371 -18.0513 20.5993 -108.853 TIMING: 305000 CPU: 924.405, 0.00298025/step Wall: 924.405, 0.00298025/step, 0.16143 hours remaining, 206.097656 MB of memory in use. ENERGY: 305000 715.6996 2123.5015 1999.8780 112.8833 -206550.8494 18092.7188 116.1486 0.0000 34231.1722 -149158.8473 298.9493 -183390.0195 -149065.2191 298.5401 7.1753 42.7078 556020.6155 9.7195 9.6842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 305040 -71.435 -142.821 175.102 -199.837 -109.844 87.06 196.127 164.602 -135.083 GPRESSURE: 305040 -14.015 -102.754 189.48 -207.348 -92.4017 66.413 152.565 117.105 -110.202 PRESSAVG: 305040 -30.7475 37.1743 86.5055 0.948508 169.065 4.11117 118.277 66.7214 -124 GPRESSAVG: 305040 -24.2548 46.8119 82.4534 -11.8999 164.567 9.52898 114.046 51.0195 -125.365 TIMING: 305040 CPU: 924.633, 0.0056986/step Wall: 924.633, 0.0056986/step, 0.308611 hours remaining, 206.097656 MB of memory in use. ENERGY: 305040 737.3378 2111.6627 2020.0068 117.5055 -206356.1265 17915.3236 117.5147 0.0000 34205.6238 -149131.1517 298.7262 -183336.7755 -149033.0222 299.4075 -105.4541 -72.2062 555430.9877 4.7725 4.9822 PRESSURE: 305080 -22.2761 41.7576 127.785 -45.3559 -355.745 27.8127 129.416 72.4785 65.8358 GPRESSURE: 305080 -52.2283 54.0386 135.577 -46.8136 -307.143 57.1425 128.177 130.299 142.494 PRESSAVG: 305080 30.8102 -92.4127 67.1177 -159.452 -107.456 6.96676 91.4121 64.573 63.421 GPRESSAVG: 305080 29.7706 -91.784 60.7346 -159.201 -105.17 13.9201 102.54 70.1513 61.7756 TIMING: 305080 CPU: 924.748, 0.00289112/step Wall: 924.748, 0.00289112/step, 0.156538 hours remaining, 206.097656 MB of memory in use. ENERGY: 305080 733.6326 2085.5763 2008.9587 105.7247 -206170.6185 17738.1906 119.9928 0.0000 34264.2023 -149114.3405 299.2378 -183378.5428 -149019.5046 299.0454 -104.0619 -72.2924 556377.1161 -4.4082 -4.5414 PRESSURE: 305120 80.3309 118.333 41.6641 63.5854 206.161 -155.092 46.3601 -101.488 235.953 GPRESSURE: 305120 130.115 44.8943 66.3655 88.3962 246.069 -132.814 9.5133 -61.805 245.098 PRESSAVG: 305120 -6.51659 43.2013 65.6325 -35.7323 -24.4139 -20.1942 62.8219 46.2725 102.905 GPRESSAVG: 305120 -5.91169 44.4258 76.3043 -36.6166 -22.9181 -21.3212 40.6865 41.6457 101.258 TIMING: 305120 CPU: 924.864, 0.00290136/step Wall: 924.864, 0.00290136/step, 0.15706 hours remaining, 206.097656 MB of memory in use. ENERGY: 305120 698.9144 2104.6626 2001.5836 117.2757 -206504.2084 18130.9012 124.1093 0.0000 34249.3463 -149077.4154 299.1081 -183326.7617 -148979.1566 299.3164 174.1482 207.0941 555569.8299 23.9915 24.1426 PRESSURE: 305160 31.6303 95.2993 -65.3514 79.442 -120.211 -20.2727 -96.6845 -10.6078 44.2879 GPRESSURE: 305160 52.4098 116.58 39.6039 79.377 -80.4737 61.0333 -94.4343 -43.0882 81.7915 PRESSAVG: 305160 -90.379 37.1308 -78.3272 -7.29858 -42.8595 -53.0246 -78.9184 -31.8122 90.1175 GPRESSAVG: 305160 -86.2013 30.5466 -76.1144 -4.85789 -47.3983 -53.3218 -72.956 -34.8296 89.5985 TIMING: 305160 CPU: 924.984, 0.00299542/step Wall: 924.984, 0.00299542/step, 0.162119 hours remaining, 206.097656 MB of memory in use. ENERGY: 305160 748.6774 2102.4010 1993.1867 116.9684 -206410.1156 17901.6980 130.9191 0.0000 34323.0163 -149093.2487 299.7514 -183416.2650 -148999.7557 299.1677 -14.7643 17.9092 555785.6787 -14.3736 -14.6670 PRESSURE: 305200 -197.403 124.179 -85.7162 156.944 -37.1464 -93.1519 -155.12 -132.27 440.771 GPRESSURE: 305200 -160.205 105.723 -43.5452 142.849 5.32938 -72.5878 -130.564 -87.182 458.083 PRESSAVG: 305200 72.4418 121.4 -38.6805 136.93 -191.827 -118.241 -84.8126 -134.854 151.948 GPRESSAVG: 305200 72.9813 121.991 -43.0757 136.559 -199.832 -127.999 -84.4579 -122.969 158.955 TIMING: 305200 CPU: 925.101, 0.00292215/step Wall: 925.101, 0.00292215/step, 0.158121 hours remaining, 206.097656 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: 305200 728.2320 2084.9672 1970.7004 111.2251 -206273.4532 17848.2257 122.9048 0.0000 34276.1651 -149131.0330 299.3423 -183407.1980 -149037.6572 298.5471 68.7407 101.0690 555917.5960 10.8543 10.7011 PRESSURE: 305240 28.1257 41.8147 -39.2726 106.69 -113.263 96.9418 -85.0659 6.30708 -161.746 GPRESSURE: 305240 76.6368 71.9757 -95.9006 79.5595 -88.1326 174.946 -137.096 -17.1186 -115.16 PRESSAVG: 305240 19.0212 94.7306 -14.4258 157.628 -29.3222 -47.8121 -87.7428 -126.35 110.654 GPRESSAVG: 305240 16.6391 94.876 -16.575 159.276 -19.5906 -37.8076 -90.7316 -127.661 105.247 TIMING: 305240 CPU: 925.222, 0.00302406/step Wall: 925.222, 0.00302406/step, 0.163602 hours remaining, 206.097656 MB of memory in use. ENERGY: 305240 763.4314 2040.3272 2009.1643 112.9712 -206229.6129 17827.7098 114.1718 0.0000 34229.4658 -149132.3714 298.9344 -183361.8371 -149037.8936 299.3985 -82.2943 -42.2186 556178.2285 33.4511 34.0985 PRESSURE: 305280 153.078 90.4312 -99.4477 86.9825 -15.9559 126.029 -81.6516 108.475 -155.28 GPRESSURE: 305280 203.987 129.871 2.91424 80.8446 -11.7683 64.3759 -77.6814 144.043 -112.196 PRESSAVG: 305280 -15.8019 104.712 -66.2642 124.531 -122.471 182.066 -59.1235 138.229 -13.4378 GPRESSAVG: 305280 -15.8359 105.807 -55.216 127.455 -120.86 177.125 -57.7717 130.28 -15.5482 TIMING: 305280 CPU: 925.339, 0.0029353/step Wall: 925.339, 0.0029353/step, 0.158767 hours remaining, 206.097656 MB of memory in use. ENERGY: 305280 731.4546 2079.1698 1976.8358 124.5880 -206509.0273 18070.5696 117.6320 0.0000 34176.8213 -149231.9562 298.4747 -183408.7775 -149133.9067 299.4281 -6.0526 26.6744 556257.8293 -50.5701 -50.7479 PRESSURE: 305320 -60.9578 87.5444 -20.0852 131.09 108.661 -129.059 -4.57878 -140.233 11.4408 GPRESSURE: 305320 -51.8714 62.3914 1.60909 154.971 103.95 -102.524 -7.12719 -84.6771 109.399 PRESSAVG: 305320 -55.9033 55.0218 -20.2096 77.3181 90.7241 -71.3274 -13.0089 -111.34 -50.1074 GPRESSAVG: 305320 -56.6634 54.0181 -15.4162 79.1087 92.7385 -61.5844 -16.7714 -107.136 -51.3502 TIMING: 305320 CPU: 925.456, 0.00291985/step Wall: 925.456, 0.00291985/step, 0.157899 hours remaining, 206.097656 MB of memory in use. ENERGY: 305320 714.3727 2096.1553 1988.1726 127.3141 -205863.7302 17670.1166 114.4750 0.0000 33991.6977 -149161.4262 296.8580 -183153.1239 -149068.7118 297.2734 19.7146 53.8256 556466.8617 -5.0955 -5.0917 PRESSURE: 305360 -5.96234 24.0923 -85.4401 98.2816 140.05 -80.0119 -136.084 -47.8499 -106.063 GPRESSURE: 305360 68.82 -44.1294 -102.072 153.85 130.931 -54.9917 -96.9695 -124.746 -76.9788 PRESSAVG: 305360 0.215768 27.056 -41.215 85.1856 79.3178 -102.105 -55.2898 -73.2859 -59.6341 GPRESSAVG: 305360 0.0623928 19.7473 -50.1301 77.5809 72.2504 -117.029 -44.9636 -70.2613 -52.064 TIMING: 305360 CPU: 925.573, 0.00291705/step Wall: 925.573, 0.00291705/step, 0.157715 hours remaining, 206.097656 MB of memory in use. ENERGY: 305360 764.8552 2063.3492 1972.9923 127.9271 -205774.7967 17576.7399 123.5347 0.0000 33956.5195 -149188.8787 296.5507 -183145.3983 -149094.7003 297.2189 9.3415 40.9240 556788.6705 6.6332 6.7496 PRESSURE: 305400 138.599 -93.824 196.09 44.4067 310.2 72.273 179.009 133.096 -113.346 GPRESSURE: 305400 114.584 -42.8773 235.642 69.9986 397.942 63.4152 137.454 164.833 -82.4151 PRESSAVG: 305400 -31.0973 -34.7871 128.04 77.2851 102.865 -47.5505 89.0423 -4.17855 -35.5207 GPRESSAVG: 305400 -35.3612 -34.6706 122.736 80.1067 115.193 -50.7633 91.3056 -5.12744 -42.3715 TIMING: 305400 CPU: 925.69, 0.00293479/step Wall: 925.69, 0.0029348/step, 0.158642 hours remaining, 206.097656 MB of memory in use. ENERGY: 305400 746.4576 2001.0926 1980.5248 131.3557 -206170.1765 17830.1599 122.0447 0.0000 34171.1078 -149187.4334 298.4248 -183358.5412 -149084.7605 297.6483 111.8175 143.3705 556493.0572 12.0822 12.4867 PRESSURE: 305440 -230.103 -8.02892 49.1579 101.149 222.591 78.3098 49.6 167.142 -93.5688 GPRESSURE: 305440 -185.372 -22.9596 -20.099 107.36 267.308 27.9869 24.3163 204.855 -90.8988 PRESSAVG: 305440 -100.889 -104.96 -25.697 24.6297 220.356 -48.1492 -25.832 24.8339 -27.9546 GPRESSAVG: 305440 -96.8511 -103.553 -29.61 32.5266 209.244 -38.0343 -29.7421 28.273 -22.2134 TIMING: 305440 CPU: 925.809, 0.00297989/step Wall: 925.809, 0.00297989/step, 0.161047 hours remaining, 206.097656 MB of memory in use. ENERGY: 305440 748.7930 2052.0745 1967.0872 107.5032 -206239.0028 17815.7865 114.4815 0.0000 34275.0359 -149158.2410 299.3324 -183433.2769 -149054.8758 298.2006 -33.6937 -2.9876 557782.6727 30.5041 30.0599 PRESSURE: 305480 -212.279 2.93475 -20.2347 41.4327 -122.982 -149.943 -65.894 -112.914 157.262 GPRESSURE: 305480 -163.644 45.6474 37.8582 -2.53202 -104.482 -199.894 -107.074 -71.0908 198.423 PRESSAVG: 305480 -86.2114 -38.7223 -41.8939 43.6263 42.4383 -0.31073 -53.4968 59.7052 -42.6546 GPRESSAVG: 305480 -88.3118 -25.5209 -32.5375 37.8503 50.4092 -7.18068 -55.3768 57.6396 -48.0621 TIMING: 305480 CPU: 925.927, 0.00294318/step Wall: 925.927, 0.00294318/step, 0.15903 hours remaining, 206.097656 MB of memory in use. ENERGY: 305480 729.7759 2050.1765 1993.9228 120.1917 -206489.4038 17942.3255 121.4789 0.0000 34408.4304 -149123.1022 300.4974 -183531.5326 -149028.3699 298.9113 -59.3327 -23.2342 556960.9937 -28.8093 -28.6549 PRESSURE: 305520 102.208 53.1759 -86.5966 -2.16176 -190.305 151.32 -172.103 174.546 -65.9833 GPRESSURE: 305520 128.654 -4.90804 -38.0146 -49.9449 -130.44 144.169 -228.09 168.469 -61.846 PRESSAVG: 305520 21.1416 -57.6085 -49.0258 -83.8287 -20.9184 -18.6833 -135.604 11.0047 -80.7975 GPRESSAVG: 305520 26.1841 -68.0127 -40.1185 -84.9695 -29.2357 -11.6893 -138.063 3.58681 -78.3705 TIMING: 305520 CPU: 926.044, 0.0029302/step Wall: 926.044, 0.0029302/step, 0.158296 hours remaining, 206.097656 MB of memory in use. ENERGY: 305520 725.8864 2073.1941 1986.8932 109.4767 -206171.0348 17927.4826 116.7650 0.0000 34158.4923 -149072.8445 298.3146 -183231.3367 -148973.9932 298.6358 -51.3600 -21.2105 557427.2845 -26.8581 -27.1407 PRESSURE: 305560 -162.236 -57.4904 -41.2336 -133.498 59.3417 -7.04082 -49.2575 14.7212 -56.2076 GPRESSURE: 305560 -119.042 -44.3473 -140.216 -173.933 130.767 -16.4806 -1.44515 9.44675 -70.4399 PRESSAVG: 305560 -56.6039 -106.374 13.4007 -172.821 12.9171 61.9218 -37.8314 78.7297 7.57973 GPRESSAVG: 305560 -62.1652 -97.8555 3.996 -171.752 21.7288 55.3649 -37.8087 83.4947 4.83608 TIMING: 305560 CPU: 926.159, 0.00287279/step Wall: 926.159, 0.00287279/step, 0.155163 hours remaining, 206.097656 MB of memory in use. ENERGY: 305560 725.8486 2041.4147 1979.1194 120.8749 -206053.9289 17739.7212 116.2777 0.0000 34338.0333 -148992.6390 299.8826 -183330.6723 -148892.2675 299.5191 -53.0339 -19.5716 557315.8237 -12.0357 -11.8668 PRESSURE: 305600 -88.8575 83.815 -149.655 48.0161 125.523 48.988 -181.97 132.736 135.562 GPRESSURE: 305600 -42.4968 45.2023 -107.341 -10.3484 174.118 47.7391 -199.356 112.727 130.226 PRESSAVG: 305600 -41.1885 20.0153 -126.718 -31.0517 83.6623 -57.0885 -120.352 4.88726 6.74 GPRESSAVG: 305600 -38.7752 8.06336 -121.388 -29.9577 78.0014 -54.9876 -115.84 5.33522 9.61676 TIMING: 305600 CPU: 926.276, 0.00291355/step Wall: 926.276, 0.00291355/step, 0.157332 hours remaining, 206.097656 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: 305600 760.8617 2057.2632 1962.6546 115.4123 -206365.7398 18101.8332 118.4838 0.0000 34255.8505 -148993.3805 299.1649 -183249.2310 -148890.7147 299.7388 57.4091 87.2825 557162.9900 16.4046 16.2810 PRESSURE: 305640 79.4977 182.601 140.249 145.382 368.05 22.6238 142.274 93.4176 84.2598 GPRESSURE: 305640 146.423 205.346 108.745 116.624 399.608 -3.6385 188.952 126.683 88.0201 PRESSAVG: 305640 -98.1402 65.4564 35.1404 38.1347 150.754 -106.513 10.851 -28.9786 49.0781 GPRESSAVG: 305640 -91.6567 78.546 24.4179 40.7519 146.737 -98.7533 10.4731 -43.5472 47.7977 TIMING: 305640 CPU: 926.392, 0.00291489/step Wall: 926.392, 0.00291489/step, 0.157372 hours remaining, 206.097656 MB of memory in use. ENERGY: 305640 700.1968 2100.7706 1970.1684 118.3509 -206370.1389 18129.5126 113.2823 0.0000 34173.7291 -149064.1282 298.4477 -183237.8573 -148957.5003 299.4108 177.2690 211.3506 557057.4718 33.8974 34.2926 PRESSURE: 305680 -118.452 65.8423 -74.2749 47.1152 235.282 -193.204 -65.5022 -102.089 -309.326 GPRESSURE: 305680 -107.601 95.7739 -12.972 27.4706 312.6 -223.311 -44.1358 -81.3039 -301.593 PRESSAVG: 305680 4.73239 80.9596 87.028 39.4879 186.558 -79.3186 93.3911 -7.92061 -173.791 GPRESSAVG: 305680 3.47426 74.1394 95.4495 39.7341 184.824 -90.6229 90.2278 8.13394 -169.893 TIMING: 305680 CPU: 926.509, 0.00291489/step Wall: 926.509, 0.00291489/step, 0.157339 hours remaining, 206.097656 MB of memory in use. ENERGY: 305680 763.9540 2089.3083 1941.5386 117.9089 -206315.5397 17930.4575 112.1656 0.0000 34349.5659 -149010.6408 299.9833 -183360.2067 -148908.1978 299.1244 -64.1655 -32.1980 557397.1265 5.8331 6.1349 PRESSURE: 305720 103.793 -15.8351 17.9235 17.5643 268.666 -115.471 69.3145 -59.749 -127.549 GPRESSURE: 305720 119.849 39.2973 34.1148 -30.6932 278.686 -37.2038 28.7382 -72.6585 -58.427 PRESSAVG: 305720 -55.9193 89.8383 -50.9479 101.006 182.543 -49.4588 -18.4258 22.8168 -182.486 GPRESSAVG: 305720 -60.5852 89.34 -58.0632 103.391 188.333 -46.321 -17.6288 28.8008 -185.827 TIMING: 305720 CPU: 926.627, 0.00294692/step Wall: 926.627, 0.00294692/step, 0.159036 hours remaining, 206.097656 MB of memory in use. ENERGY: 305720 690.1463 2098.8973 1974.8881 107.3517 -206348.6605 17867.8222 117.6984 0.0000 34394.8592 -149096.9973 300.3789 -183491.8565 -148994.1012 298.2821 81.6362 113.3695 556341.1026 -18.6208 -19.3600 PRESSURE: 305760 56.0858 53.0491 -70.8068 89.6694 294.009 -133.203 11.7624 -52.9091 193.944 GPRESSURE: 305760 56.5385 161.147 25.6542 -50.8863 326.152 -127.619 -46.4592 -89.4127 259.249 PRESSAVG: 305760 84.0515 37.631 23.5456 82.0756 33.0902 -132.244 93.9362 -64.7179 -2.11773 GPRESSAVG: 305760 83.5017 36.8413 33.156 73.1406 30.748 -133.97 85.8125 -69.1041 -0.728569 TIMING: 305760 CPU: 926.742, 0.00288161/step Wall: 926.742, 0.00288161/step, 0.155479 hours remaining, 206.355469 MB of memory in use. ENERGY: 305760 759.4676 2077.4112 1975.9095 114.0805 -206305.8403 18104.8391 110.5609 0.0000 34102.1124 -149061.4590 297.8222 -183163.5714 -148964.0992 299.5330 181.3463 213.9798 556535.4363 38.3413 37.8404 PRESSURE: 305800 -34.2789 49.6358 100.806 109.975 -195.446 -186.024 97.1353 -124.964 98.7063 GPRESSURE: 305800 115.827 120.357 42.5851 104.873 -217.299 -98.5171 119.07 -228.176 81.4635 PRESSAVG: 305800 -89.3816 33.7175 16.6368 82.2711 18.3221 -148.181 56.6366 -75.3968 0.167835 GPRESSAVG: 305800 -87.0405 40.4958 10.5415 79.0997 17.7576 -150.303 66.3004 -72.8827 -0.962488 TIMING: 305800 CPU: 926.858, 0.00289966/step Wall: 926.858, 0.00289966/step, 0.15642 hours remaining, 206.355469 MB of memory in use. ENERGY: 305800 720.3220 2050.1711 1984.6193 113.8847 -206001.4464 17745.7287 111.2278 0.0000 34149.3653 -149126.1274 298.2349 -183275.4927 -149029.4318 298.5607 -43.6729 -6.6696 557457.4016 -23.6305 -23.4151 PRESSURE: 305840 235.684 43.5535 74.2284 59.1534 -162.868 -119.635 49.2402 -90.757 -32.394 GPRESSURE: 305840 314.419 46.1527 -3.44273 37.913 -197.252 -101.234 24.8244 -67.5833 20.9945 PRESSAVG: 305840 108.823 46.4335 53.8635 91.477 -114.256 -101.257 42.6647 -65.1051 -26.0866 GPRESSAVG: 305840 102.683 39.4033 49.594 102.88 -109.097 -95.3638 37.5444 -66.6178 -25.8709 TIMING: 305840 CPU: 926.974, 0.00289643/step Wall: 926.974, 0.00289643/step, 0.156214 hours remaining, 206.355469 MB of memory in use. ENERGY: 305840 717.1998 2067.8897 1985.5383 125.9043 -206043.2693 17723.8050 122.9440 0.0000 34210.8000 -149089.1882 298.7714 -183299.9882 -148996.3433 298.2593 13.4738 46.0539 556823.4481 -10.5067 -10.7617 PRESSURE: 305880 10.1888 3.58484 -1.54549 -14.9429 3.17485 -154.053 27.2564 -190.425 24.0385 GPRESSURE: 305880 86.0805 -86.4708 24.9218 51.169 13.9264 -242.762 53.3926 -145.493 42.9768 PRESSAVG: 305880 -58.5638 15.0089 49.4614 4.97516 -54.9892 -80.6947 54.8887 -83.5364 19.8582 GPRESSAVG: 305880 -57.9769 15.3151 52.9043 4.01235 -56.691 -75.3962 62.453 -92.2119 20.8719 TIMING: 305880 CPU: 927.091, 0.00292803/step Wall: 927.091, 0.00292804/step, 0.157886 hours remaining, 206.355469 MB of memory in use. ENERGY: 305880 721.6943 2079.5343 1955.0379 112.3641 -206196.8320 17881.7715 119.9087 0.0000 34269.1127 -149057.4084 299.2807 -183326.5211 -148964.4122 299.2926 12.4674 47.6612 557510.6920 -31.2316 -31.2653 PRESSURE: 305920 28.9417 -37.9999 -166.531 -21.9897 45.7221 144.951 -50.0396 148.235 -96.1023 GPRESSURE: 305920 82.6237 -10.8958 -176.522 -54.0024 69.9643 73.9411 -25.3272 223.464 -59.4172 PRESSAVG: 305920 22.8513 81.1123 -107.725 78.6196 57.4487 40.7679 -29.5171 2.78655 -81.3932 GPRESSAVG: 305920 30.473 94.7484 -105.11 68.9441 54.8055 36.7243 -30.1525 4.96873 -84.2578 TIMING: 305920 CPU: 927.207, 0.00290729/step Wall: 927.207, 0.00290729/step, 0.156735 hours remaining, 206.355469 MB of memory in use. ENERGY: 305920 722.6447 2035.6922 1967.6870 110.6150 -206029.9852 17840.3513 117.7517 0.0000 34231.8661 -149003.3771 298.9554 -183235.2432 -148906.7801 298.3146 -7.1462 31.0569 557879.2056 -0.3644 0.3402 PRESSURE: 305960 -121.209 -6.65945 -110.622 6.12146 247.66 -173.976 -60.6361 -121.897 -202.999 GPRESSURE: 305960 -39.4167 -61.8723 -178.116 -38.8199 218.305 -278.198 -2.89825 -94.4475 -165.464 PRESSAVG: 305960 -95.8245 -1.84446 -117.036 15.462 70.9722 -4.96407 -20.6324 32.8053 -103.705 GPRESSAVG: 305960 -98.946 -14.3702 -121.048 16.2935 72.535 -7.32207 -21.2274 36.8486 -101.56 TIMING: 305960 CPU: 927.324, 0.00292258/step Wall: 927.324, 0.00292258/step, 0.157527 hours remaining, 206.355469 MB of memory in use. ENERGY: 305960 699.9437 2109.8084 1970.8995 116.8277 -206376.9972 17898.1834 112.8201 0.0000 34462.7367 -149005.7777 300.9717 -183468.5144 -148903.6458 298.8058 -25.5159 4.4749 557871.3848 -42.8523 -42.6570 PRESSURE: 306000 -18.0705 7.18846 -114.412 -10.0641 409.243 66.2845 -115.432 96.9352 -174.907 GPRESSURE: 306000 29.1534 -14.1774 -96.4145 14.3551 429.849 59.1433 -159.51 97.4374 -139.152 PRESSAVG: 306000 74.3209 -53.0057 -61.1468 -58.982 140.086 -14.4893 -40.0748 41.9806 -100.928 GPRESSAVG: 306000 81.4111 -52.2018 -62.3053 -48.3031 138.624 -18.5153 -46.7162 43.1921 -106.963 TIMING: 306000 CPU: 927.443, 0.0029571/step Wall: 927.443, 0.0029571/step, 0.159355 hours remaining, 206.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 306000 748.2896 2073.4002 1979.6315 108.9451 -206310.1921 18095.8877 115.7119 0.0000 34134.3315 -149053.9947 298.1036 -183188.3261 -148964.0807 299.5870 72.0886 106.6169 557871.2936 37.8263 37.6905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 306000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 306000 WRITING COORDINATES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 306000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306040 -58.5389 23.8154 72.0787 45.9669 -75.4009 108.607 38.6348 31.3343 -150.306 GPRESSURE: 306040 -53.4594 101.877 128.658 39.9904 18.5529 55.7755 68.8503 25.1504 -150.324 PRESSAVG: 306040 -55.3907 -19.9129 9.04019 -14.1308 241.976 -7.02124 -7.52997 -39.7203 -181.638 GPRESSAVG: 306040 -61.5141 -17.487 15.8185 -23.2133 243.487 -9.99689 -4.87641 -39.0152 -176.876 TIMING: 306040 CPU: 927.596, 0.00384555/step Wall: 927.596, 0.00384555/step, 0.20719 hours remaining, 206.355469 MB of memory in use. ENERGY: 306040 782.5214 2070.4116 1967.5063 110.1667 -206170.8440 17929.5617 118.5988 0.0000 34113.3788 -149078.6988 297.9206 -183192.0776 -148980.0374 297.7506 -94.7487 -61.7435 557881.2238 1.6492 1.6992 PRESSURE: 306080 -28.8143 58.0138 6.74976 59.9991 40.39 -34.2607 -37.8418 -144.23 -251.809 GPRESSURE: 306080 14.4895 69.1124 23.1184 61.0018 36.9274 -24.9193 -61.0421 -87.2548 -183.708 PRESSAVG: 306080 3.76467 34.9481 87.9747 48.3072 27.0332 17.5363 35.2542 -88.8204 -111.777 GPRESSAVG: 306080 3.17634 35.5236 80.6141 56.096 27.5173 13.9801 39.5896 -81.7959 -112.761 TIMING: 306080 CPU: 927.714, 0.00293564/step Wall: 927.714, 0.00293564/step, 0.158133 hours remaining, 206.355469 MB of memory in use. ENERGY: 306080 760.7848 2038.4077 1976.1901 113.8758 -206161.8462 17943.5729 116.7243 0.0000 34077.4424 -149134.8483 297.6068 -183212.2906 -149037.5440 297.8398 -80.0778 -44.0971 558244.6579 -26.9931 -27.3558 PRESSURE: 306120 58.3993 63.8155 17.5083 8.52539 261.931 -85.2208 50.779 -131.751 190.552 GPRESSURE: 306120 100.469 52.3408 46.6885 25.224 319.391 -89.9275 104.688 -117.416 181.612 PRESSAVG: 306120 65.5736 211.629 29.1423 185.428 -29.6604 78.398 33.1806 3.583 80.028 GPRESSAVG: 306120 64.4107 216.721 36.7332 174.716 -29.872 84.3606 27.1848 -3.44644 81.3776 TIMING: 306120 CPU: 927.83, 0.00290539/step Wall: 927.83, 0.00290539/step, 0.156471 hours remaining, 206.355469 MB of memory in use. ENERGY: 306120 704.2874 2085.0813 1954.2240 128.4433 -206650.0301 18232.7469 117.5668 0.0000 34284.6684 -149143.0121 299.4165 -183427.6805 -149046.2771 299.0945 170.2944 200.4904 557498.9069 38.6471 38.6388 PRESSURE: 306160 132.009 179.618 -163.615 119.423 -21.4597 54.1415 -194.722 49.3726 36.7 GPRESSURE: 306160 143.567 164.989 -215.955 99.2587 -2.94739 55.2621 -214.681 47.2343 108.013 PRESSAVG: 306160 -10.4472 80.2412 34.7446 15.4411 65.9569 9.76559 48.668 -2.21669 49.2408 GPRESSAVG: 306160 -7.99027 72.9972 31.8273 22.6976 60.5819 6.39537 51.5088 -3.66243 53.2797 TIMING: 306160 CPU: 927.946, 0.00289975/step Wall: 927.946, 0.00289975/step, 0.156136 hours remaining, 206.355469 MB of memory in use. ENERGY: 306160 763.7726 2109.6408 1964.6537 125.6420 -206287.2229 17989.9652 116.6850 0.0000 34088.8962 -149127.9674 297.7068 -183216.8637 -149035.1212 298.7237 49.0831 82.8775 558199.5525 34.9168 35.2904 PRESSURE: 306200 25.1187 -21.265 112.618 -108.114 89.0362 150.747 -5.55252 159.749 -41.0799 GPRESSURE: 306200 54.1162 5.47551 80.5876 -100.246 60.6866 74.4561 11.6637 240.509 54.4767 PRESSAVG: 306200 -32.3019 68.0326 -25.2427 -0.462012 0.262613 -38.204 -101.75 -35.3689 6.65205 GPRESSAVG: 306200 -36.975 63.8346 -31.6146 3.36981 -0.349881 -33.5674 -97.2225 -47.1289 12.1613 TIMING: 306200 CPU: 928.061, 0.00288003/step Wall: 928.061, 0.00288004/step, 0.155042 hours remaining, 206.355469 MB of memory in use. ENERGY: 306200 712.8952 2078.5995 1983.2525 103.3057 -206111.8720 17848.1233 121.4632 0.0000 34100.2608 -149163.9718 297.8061 -183264.2326 -149071.8220 298.3240 24.3583 56.4265 558355.5888 -8.4624 -8.3879 PRESSURE: 306240 -155.12 82.4949 104.124 12.4262 -125.488 -170.559 -48.5284 -195.876 -29.0308 GPRESSURE: 306240 -95.422 85.991 64.4183 -72.1178 -105.415 -152.268 11.169 -216.177 -4.31498 PRESSAVG: 306240 85.0617 66.3355 92.9272 -4.5258 -85.0467 -79.9386 -34.9462 -100.491 66.4544 GPRESSAVG: 306240 87.5418 66.9573 101.66 -9.86732 -81.9401 -86.4127 -42.2303 -77.9611 60.8423 TIMING: 306240 CPU: 928.176, 0.00287986/step Wall: 928.176, 0.00287986/step, 0.155 hours remaining, 206.355469 MB of memory in use. ENERGY: 306240 728.8154 2099.1305 1985.2596 113.5813 -206099.2721 17761.9886 125.1212 0.0000 34122.6936 -149162.6819 298.0020 -183285.3754 -149062.3647 298.8483 -103.2131 -68.3841 557726.6882 22.1564 22.1480 PRESSURE: 306280 123.465 -37.7469 6.37082 -122.903 -157.883 -45.2812 -155.269 -40.0383 -78.9083 GPRESSURE: 306280 163.583 -105.664 86.939 -146.823 -141.925 26.7809 -189.823 -80.2032 -36.9202 PRESSAVG: 306280 18.5683 17.209 150.145 -71.3867 -79.0984 -104.75 -15.7061 -107.017 -5.28709 GPRESSAVG: 306280 17.3956 21.8508 150.868 -70.7883 -80.0658 -100.735 -16.2382 -118.307 -3.84952 TIMING: 306280 CPU: 928.293, 0.00291074/step Wall: 928.293, 0.00291074/step, 0.15663 hours remaining, 206.355469 MB of memory in use. ENERGY: 306280 691.8959 2030.7940 1987.8013 100.8440 -206242.5707 17847.6724 114.3500 0.0000 34378.2434 -149090.9696 300.2338 -183469.2130 -148991.0417 298.7293 -37.7753 -5.0877 557757.8350 -21.9391 -22.1732 PRESSURE: 306320 222.144 127.19 136.228 52.9348 -1.80073 -31.7902 67.2616 -100.07 -46.5751 GPRESSURE: 306320 247.53 83.195 200.825 45.6413 47.8808 -18.341 157.258 -154.619 -26.7492 PRESSAVG: 306320 130.598 5.78293 82.4612 -68.2087 -39.4184 -195.59 -35.8978 -233.466 -75.5722 GPRESSAVG: 306320 131.473 2.9231 85.1525 -73.4102 -33.374 -188.091 -32.8574 -244.53 -83.7923 TIMING: 306320 CPU: 928.409, 0.00290421/step Wall: 928.409, 0.00290421/step, 0.156246 hours remaining, 206.355469 MB of memory in use. ENERGY: 306320 733.0299 2032.9848 1991.2998 103.7561 -206397.6007 18058.9201 120.1324 0.0000 34286.0753 -149071.4024 299.4288 -183357.4777 -148968.6330 298.6017 57.9227 89.5540 556760.1153 5.2025 4.7689 PRESSURE: 306360 -27.2454 127.927 153.933 80.334 135.538 129.837 123.75 -2.48954 -56.8995 GPRESSURE: 306360 -35.813 89.0925 20.0583 106.499 188.343 163.353 180.81 -102.108 -7.37889 PRESSAVG: 306360 8.88389 20.8859 81.32 -34.6922 32.7412 17.8329 28.5162 -75.824 33.0519 GPRESSAVG: 306360 6.75031 16.4361 82.6689 -29.6801 33.1022 18.8327 29.8745 -71.9144 35.534 TIMING: 306360 CPU: 928.524, 0.00288045/step Wall: 928.524, 0.00288045/step, 0.154936 hours remaining, 206.355469 MB of memory in use. ENERGY: 306360 702.6778 2051.7498 1980.5211 103.1203 -206241.7183 17881.3890 126.5830 0.0000 34284.9223 -149110.7550 299.4188 -183395.6773 -149008.6359 298.9738 17.1310 48.3837 556806.4853 24.8923 25.1288 PRESSURE: 306400 388.152 -114.997 -87.8665 -132.663 209.015 212.381 -92.8693 95.8372 313.612 GPRESSURE: 306400 510.612 -28.1719 -83.1099 -163.086 222.817 179.519 -42.3506 146.293 280.835 PRESSAVG: 306400 7.57052 90.3708 31.9657 50.8147 24.1813 179.681 7.88227 36.2831 82.5452 GPRESSAVG: 306400 12.1626 97.048 10.8392 49.7116 20.2883 175.254 11.0281 41.7043 83.3538 TIMING: 306400 CPU: 928.641, 0.00291918/step Wall: 928.641, 0.00291918/step, 0.156987 hours remaining, 206.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 306400 692.1979 2078.2084 2003.7831 117.3109 -206406.6156 18025.0065 112.4269 0.0000 34248.4718 -149129.2103 299.1004 -183377.6820 -149031.2259 298.8023 303.5931 338.0879 555339.6836 38.0990 38.6016 PRESSURE: 306440 255.487 78.6617 -24.5494 63.2131 170.189 144.266 74.3347 51.9124 108.669 GPRESSURE: 306440 280.514 23.9562 -114.911 157.461 179.724 119.844 64.5992 81.479 174.123 PRESSAVG: 306440 -25.1692 -83.955 30.8189 -87.3342 47.1175 164.859 92.6378 69.7236 18.4415 GPRESSAVG: 306440 -26.4156 -79.1769 51.8313 -93.536 49.7257 162.412 74.7714 66.9234 16.2487 TIMING: 306440 CPU: 928.757, 0.00289847/step Wall: 928.757, 0.00289847/step, 0.155841 hours remaining, 206.355469 MB of memory in use. ENERGY: 306440 693.9033 2079.5914 1991.8035 116.9058 -206324.5452 17981.2456 118.0951 0.0000 34239.0732 -149103.9272 299.0183 -183343.0004 -149011.8227 299.2915 178.1152 211.4534 555775.3615 13.4633 13.1863 PRESSURE: 306480 143.124 67.4355 -76.8302 58.6631 141.79 -126.496 -5.18825 -182.837 -1.57338 GPRESSURE: 306480 240.708 96.3122 -151.927 -14.8895 145.707 -143.697 24.7574 -180.452 -12.4868 PRESSAVG: 306480 86.1619 130.208 -111.407 112.791 -15.9398 -5.96083 -11.0632 -92.2224 -55.1295 GPRESSAVG: 306480 81.4672 121.491 -125.009 115.946 -21.4259 5.39329 3.68158 -95.8973 -45.4945 TIMING: 306480 CPU: 928.873, 0.00289883/step Wall: 928.873, 0.00289882/step, 0.155828 hours remaining, 206.355469 MB of memory in use. ENERGY: 306480 698.9565 2100.2903 1993.4199 104.7951 -206354.1626 17952.4583 112.9800 0.0000 34236.4602 -149154.8024 298.9955 -183391.2626 -149058.2089 298.7191 94.4469 124.6427 556385.5560 5.0309 4.8490 PRESSURE: 306520 -211.084 -165.886 126.837 -147.96 -148.597 3.74322 120.039 -21.4747 -195.716 GPRESSURE: 306520 -194.311 -197.694 102.693 -26.2075 -175.943 13.9874 149.821 -101.958 -96.1614 PRESSAVG: 306520 36.8781 18.0244 22.9843 17.0868 -47.7624 -89.9351 57.5966 -122.565 -120.243 GPRESSAVG: 306520 39.5822 30.6496 33.0628 24.192 -45.5342 -102.57 56.5376 -112.69 -125.892 TIMING: 306520 CPU: 928.989, 0.0029137/step Wall: 928.989, 0.0029137/step, 0.156595 hours remaining, 206.355469 MB of memory in use. ENERGY: 306520 715.6370 2108.5024 2000.0483 127.0598 -206148.6045 17722.3139 110.4994 0.0000 34190.1474 -149174.3963 298.5911 -183364.5437 -149076.6575 298.8127 -185.1322 -155.4719 558104.4451 -43.7090 -43.9480 PRESSURE: 306560 29.6736 -91.638 48.9732 -109.175 5.54929 8.85363 -3.85235 47.7186 -24.5985 GPRESSURE: 306560 19.229 -74.6979 128.584 -23.1732 31.7711 52.6068 -59.1905 79.1861 58.6973 PRESSAVG: 306560 -16.4199 -73.6683 83.6154 -52.8545 25.0763 4.83827 44.601 -3.61344 56.7087 GPRESSAVG: 306560 -11.8732 -90.9514 80.0612 -43.8066 23.2354 7.01125 38.2053 -1.74295 56.3523 TIMING: 306560 CPU: 929.105, 0.00287895/step Wall: 929.105, 0.00287895/step, 0.154696 hours remaining, 206.355469 MB of memory in use. ENERGY: 306560 713.6955 2123.8737 1984.1387 112.5554 -206156.5938 17767.8878 110.2694 0.0000 34150.7047 -149193.4687 298.2466 -183344.1734 -149094.8248 298.2691 3.5415 36.5658 556816.7338 21.7884 22.5715 PRESSURE: 306600 -377.627 -158.421 17.5927 -158.795 106.599 -97.4221 -38.2229 -7.79914 170.96 GPRESSURE: 306600 -362.264 -198.125 -30.0124 -64.5699 153.294 -22.1818 4.01928 9.00044 214.189 PRESSAVG: 306600 -46.9851 -74.5879 32.2176 -105.068 32.5846 -70.5175 -15.854 10.0555 166.778 GPRESSAVG: 306600 -51.2493 -64.9822 33.3395 -113.236 37.7652 -64.0747 -11.8319 -3.3598 167.219 TIMING: 306600 CPU: 929.219, 0.0028547/step Wall: 929.219, 0.00285471/step, 0.153361 hours remaining, 206.355469 MB of memory in use. ENERGY: 306600 754.0458 2080.1546 1982.2141 122.4366 -206369.8764 17840.9937 112.3793 0.0000 34188.5301 -149289.1222 298.5769 -183477.6523 -149192.8197 298.4266 -33.3560 1.7396 556145.6110 50.7924 51.2450 PRESSURE: 306640 32.359 -172.37 129.205 -172.281 14.5979 25.6767 -10.3537 158.3 50.4557 GPRESSURE: 306640 69.6675 -118.862 181.166 -225.719 99.4176 65.2505 -86.7222 109.964 39.3942 PRESSAVG: 306640 -10.8434 -224.208 93.2328 -222.229 42.6071 -4.33607 0.145836 98.1768 -19.8474 GPRESSAVG: 306640 -8.93902 -218.629 96.9757 -227.988 41.9021 1.32064 0.568883 100.981 -21.1969 TIMING: 306640 CPU: 929.334, 0.00286904/step Wall: 929.334, 0.00286903/step, 0.154099 hours remaining, 206.355469 MB of memory in use. ENERGY: 306640 721.3170 2025.2590 1988.5388 125.9963 -206352.8957 17949.7267 113.7839 0.0000 34115.3864 -149312.8875 297.9382 -183428.2740 -149214.6325 297.4410 32.4709 69.4931 556162.6218 3.9721 3.9221 PRESSURE: 306680 7.59239 60.5191 281.78 27.3798 252.202 -24.3123 107.008 92.6693 -37.3168 GPRESSURE: 306680 96.7482 60.5136 326.246 85.338 314.087 -95.5058 93.933 104.921 -91.453 PRESSAVG: 306680 67.3481 -96.2707 168.082 -110.852 -11.626 -110.854 14.5984 25.7701 -48.467 GPRESSAVG: 306680 68.829 -102.203 157.86 -105.761 -12.0132 -123.284 22.2252 35.367 -48.2343 TIMING: 306680 CPU: 929.45, 0.00292201/step Wall: 929.45, 0.00292201/step, 0.156912 hours remaining, 206.355469 MB of memory in use. ENERGY: 306680 708.1729 2089.9100 1969.1669 125.1120 -206462.9259 18006.0314 114.6169 0.0000 34133.2049 -149316.7110 298.0938 -183449.9159 -149223.3892 297.3376 74.1592 106.4608 556421.8440 2.4184 2.8605 PRESSURE: 306720 34.6274 -0.853417 89.1079 -38.0738 -182.099 -4.10361 -27.7487 -31.657 -243.833 GPRESSURE: 306720 26.7021 47.0561 72.1477 -84.582 -88.7326 -85.9772 -4.01814 -28.6162 -210.075 PRESSAVG: 306720 -28.3848 28.2317 222.554 -5.63389 83.4233 -34.394 69.1979 16.6187 -147.802 GPRESSAVG: 306720 -30.1544 24.2871 225.928 -5.60425 85.6855 -22.6921 58.8671 12.0725 -149.355 TIMING: 306720 CPU: 929.566, 0.00289466/step Wall: 929.566, 0.00289466/step, 0.155411 hours remaining, 206.355469 MB of memory in use. ENERGY: 306720 726.7373 2088.8780 1985.4379 117.3707 -206254.4615 17680.2333 124.5502 0.0000 34149.2950 -149381.9591 298.2343 -183531.2541 -149291.5241 298.0433 -130.4351 -90.7020 557435.7603 -30.9212 -31.2746 PRESSURE: 306760 -164.797 79.7519 -86.2801 42.9559 -146.953 135.084 -178.589 70.99 158.261 GPRESSURE: 306760 -157.406 30.9833 -125.923 74.0234 -63.7685 146.4 -190.475 34.9904 160.262 PRESSAVG: 306760 165.216 23.8831 83.6951 -15.3381 -103.288 -57.0408 -18.7046 -112.015 -132.288 GPRESSAVG: 306760 161.181 29.4757 85.6253 -18.1864 -101.223 -56.9393 -4.97242 -112.15 -129.153 TIMING: 306760 CPU: 929.682, 0.00289976/step Wall: 929.682, 0.00289976/step, 0.155652 hours remaining, 206.355469 MB of memory in use. ENERGY: 306760 713.3003 2114.3864 1981.5062 125.3329 -206522.0182 17823.7920 121.9704 0.0000 34245.9889 -149395.7411 299.0787 -183641.7299 -149297.1965 298.5016 -51.1631 -20.3043 557131.0357 -23.4533 -23.0649 PRESSURE: 306800 111.828 99.6921 -44.9256 98.183 74.7656 -126.838 -46.8479 -235.687 53.2967 GPRESSURE: 306800 118.055 11.2437 -71.4172 161.31 102.292 -55.1796 -16.9532 -175.163 117.41 PRESSAVG: 306800 -49.7451 0.181857 50.1816 -7.32787 77.528 91.4917 3.49887 -5.11637 135.712 GPRESSAVG: 306800 -48.6367 -5.98017 54.6031 -10.5 78.3866 75.8231 -1.42047 -0.416366 132.641 TIMING: 306800 CPU: 929.799, 0.00291282/step Wall: 929.799, 0.00291282/step, 0.156321 hours remaining, 206.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 306800 729.6349 2079.1044 1993.2927 119.6258 -206635.0768 18025.3965 117.5645 0.0000 34175.7461 -149394.7118 298.4653 -183570.4579 -149295.8312 298.8816 79.9634 112.5855 557124.6325 54.4983 54.1304 PRESSURE: 306840 -239.519 -138.241 -81.3571 -181.196 -1.3428 -172.79 -69.1415 -133.692 28.5619 GPRESSURE: 306840 -227.742 -79.1135 -201.734 -129.204 58.631 -203.51 -22.4292 -175.914 31.895 PRESSAVG: 306840 -71.9423 21.6487 -66.3209 -7.50763 -60.9688 -44.3177 -41.3138 -80.2363 46.6718 GPRESSAVG: 306840 -69.7527 26.6121 -75.51 -0.695284 -65.8223 -37.9299 -45.2022 -84.8717 49.3787 TIMING: 306840 CPU: 929.917, 0.00294638/step Wall: 929.917, 0.00294638/step, 0.158089 hours remaining, 206.355469 MB of memory in use. ENERGY: 306840 739.6487 2024.0908 1980.0053 112.8641 -206259.5503 17803.0452 110.1278 0.0000 34122.3434 -149367.4251 297.9989 -183489.7686 -149266.9279 298.0691 -70.7666 -45.7388 558122.6378 -28.7465 -28.7321 PRESSURE: 306880 -74.5652 -53.0635 137.24 -76.033 -105.268 -57.7625 147.238 -39.0417 -120.847 GPRESSURE: 306880 -76.7937 -113.659 101.085 -148.715 -79.2906 -39.5244 129.225 -46.8036 -44.6261 PRESSAVG: 306880 -143.046 33.1119 18.5788 4.62152 -34.1266 5.71696 32.5697 61.1586 94.4517 GPRESSAVG: 306880 -149.235 36.3161 21.0115 -8.17633 -30.6957 9.95811 36.0569 55.5727 96.4757 TIMING: 306880 CPU: 930.033, 0.00291141/step Wall: 930.033, 0.00291141/step, 0.156181 hours remaining, 206.554688 MB of memory in use. ENERGY: 306880 691.6550 2049.7207 1998.8602 120.6588 -206440.0069 17876.9937 119.6619 0.0000 34273.5495 -149308.9072 299.3194 -183582.4567 -149209.8924 298.5609 -100.2268 -66.9035 558654.2207 -27.5735 -27.8183 PRESSURE: 306920 -46.4695 -50.3223 36.7164 -82.624 145.708 -56.2391 56.878 -49.6855 -225.089 GPRESSURE: 306920 -34.977 -31.886 -31.1905 -25.6787 156.582 -31.4477 33.5501 -84.1126 -152.141 PRESSAVG: 306920 61.4208 -72.5352 -77.0455 -105.758 82.5662 30.2341 -65.5841 22.4183 -35.849 GPRESSAVG: 306920 66.3579 -75.8173 -72.8264 -92.0483 81.8633 26.2362 -70.4116 41.4369 -40.1892 TIMING: 306920 CPU: 930.151, 0.00294441/step Wall: 930.151, 0.00294441/step, 0.157919 hours remaining, 206.554688 MB of memory in use. ENERGY: 306920 733.1377 2097.6259 1987.3746 115.4207 -206424.3661 18026.1380 120.9316 0.0000 34049.4734 -149294.2642 297.3625 -183343.7376 -149199.3816 298.0429 -41.9503 -10.1786 559027.0969 36.0460 36.0107 PRESSURE: 306960 100.974 -121.43 -25.1376 -140.598 275.771 6.72456 -23.5828 -46.4953 173.647 GPRESSURE: 306960 108.722 -149.652 -41.5133 -112.024 324.65 -4.9973 -16.0582 -55.1711 218.458 PRESSAVG: 306960 -30.1231 -87.2391 14.9905 -110.835 27.1593 38.38 26.0666 21.0676 -90.0688 GPRESSAVG: 306960 -24.9225 -85.5894 5.79159 -121.003 28.1344 48.4063 26.1021 10.368 -95.5681 TIMING: 306960 CPU: 930.268, 0.00292486/step Wall: 930.268, 0.00292486/step, 0.156838 hours remaining, 206.554688 MB of memory in use. ENERGY: 306960 657.9878 2084.7522 1970.0238 109.2786 -206245.1836 18013.2340 108.5626 0.0000 34124.2103 -149177.1342 298.0152 -183301.3446 -149087.1456 297.7205 183.4639 217.2766 558117.6469 -31.0109 -30.7854 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 307000 WRITING COORDINATES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 307000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 307000 234.724 283.731 -50.5426 209.092 38.268 7.88213 -33.7674 -47.735 243.977 GPRESSURE: 307000 200.279 310.966 -108.478 204.617 92.1462 47.9422 -23.2656 -79.4428 329.034 PRESSAVG: 307000 159.725 -19.6077 -37.3197 -65.7608 -29.1806 55.5035 -38.8435 -16.3925 15.8327 GPRESSAVG: 307000 154.133 -18.9027 -37.3949 -62.5812 -33.7576 45.677 -37.9324 -16.5872 26.4781 TIMING: 307000 CPU: 930.472, 0.00511403/step Wall: 930.472, 0.00511402/step, 0.274169 hours remaining, 206.554688 MB of memory in use. ENERGY: 307000 679.5252 2092.2791 1974.2925 118.7292 -206359.5385 18075.0791 103.8028 0.0000 34181.9228 -149133.9077 298.5192 -183315.8305 -149037.5368 298.9104 172.3231 207.1530 557207.2837 48.7923 48.9512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 307000 PRESSURE: 307040 28.3958 -55.6505 -82.2632 -107.108 -68.9899 79.5718 -108.534 59.5732 44.1195 GPRESSURE: 307040 53.9866 -73.5976 -35.4894 -114.747 -55.5751 19.0928 -77.0288 99.8311 98.1468 PRESSAVG: 307040 93.3646 -9.78081 -2.20632 -70.5284 -61.2821 90.9426 6.15822 67.5775 -6.19285 GPRESSAVG: 307040 92.9105 -8.72344 9.58601 -71.0062 -60.5732 80.9403 1.92642 78.2041 -7.48259 TIMING: 307040 CPU: 930.592, 0.00298691/step Wall: 930.592, 0.00298692/step, 0.160099 hours remaining, 206.554688 MB of memory in use. ENERGY: 307040 776.2464 2114.0522 1999.6351 122.7927 -206538.0621 17982.1922 119.2500 0.0000 34303.5456 -149120.3480 299.5814 -183423.8935 -149027.5170 299.5825 1.1751 32.1861 557509.8586 8.6299 8.2849 PRESSURE: 307080 102.514 48.0488 -41.5634 -5.47454 -196.948 -11.4396 -172.716 -64.3481 -352.345 GPRESSURE: 307080 116.677 11.4513 -20.71 39.8461 -176.319 -4.29574 -158.098 -62.0883 -278.702 PRESSAVG: 307080 11.3313 66.4499 34.5125 0.49731 14.6782 -67.0537 -45.2436 -109.803 -138.669 GPRESSAVG: 307080 13.4687 60.1766 26.6394 3.54401 12.4672 -48.8347 -38.1928 -119.157 -139.087 TIMING: 307080 CPU: 930.709, 0.0029182/step Wall: 930.709, 0.0029182/step, 0.156383 hours remaining, 206.554688 MB of memory in use. ENERGY: 307080 698.4401 2061.2460 1962.0181 116.4745 -205923.8532 17794.5951 120.2406 0.0000 34027.2596 -149143.5792 297.1685 -183170.8388 -149047.2425 298.1947 -148.9265 -112.7812 558320.6435 -37.5532 -37.7171 PRESSURE: 307120 18.6482 160.803 -88.7555 155.179 -72.7052 131.984 -232.909 41.2593 81.6746 GPRESSURE: 307120 63.911 176.578 -67.1884 196.164 -44.0044 168.328 -168.94 -48.7604 96.5861 PRESSAVG: 307120 -13.2366 130.539 65.3308 106.099 -13.3469 88.4452 -98.197 11.0734 14.7132 GPRESSAVG: 307120 -13.701 134.943 71.787 106.816 -7.27732 82.2695 -96.1709 0.554082 8.11901 TIMING: 307120 CPU: 930.825, 0.00290028/step Wall: 930.825, 0.00290028/step, 0.155391 hours remaining, 206.593750 MB of memory in use. ENERGY: 307120 718.4550 2049.0765 1983.1514 114.2064 -206229.1554 17946.2517 120.2223 0.0000 34026.4191 -149271.3731 297.1612 -183297.7922 -149168.8692 297.7172 9.2058 38.8309 558179.9250 -3.9568 -4.2864 PRESSURE: 307160 -161.491 204.84 -71.7604 180.595 -118.624 128.222 -131.986 71.7469 -416.093 GPRESSURE: 307160 -143.897 180.101 -29.2558 117.977 -108.593 177.972 -179.4 33.1848 -341.063 PRESSAVG: 307160 164.057 3.22235 -57.3179 -4.6238 -105.724 80.8318 -150.349 13.7118 -54.4252 GPRESSAVG: 307160 165.314 7.58495 -58.3844 -9.30784 -108.267 80.1541 -155.66 28.0018 -52.5453 TIMING: 307160 CPU: 930.941, 0.00291929/step Wall: 930.941, 0.00291929/step, 0.156377 hours remaining, 206.593750 MB of memory in use. ENERGY: 307160 771.3825 2078.0633 1983.4934 128.2073 -206342.7171 17832.2963 116.3757 0.0000 34119.8270 -149313.0717 297.9769 -183432.8987 -149215.0002 297.8249 -232.0692 -197.8509 558546.5652 1.3025 1.5005 PRESSURE: 307200 20.7165 107.798 -115.205 116.545 -47.5462 128.811 -82.9873 165.677 -117.609 GPRESSURE: 307200 72.0606 89.0554 -37.3676 119.526 -47.7559 151.517 -186.07 139.814 -72.0086 PRESSAVG: 307200 27.6869 154.438 10.198 136.896 37.9492 28.7158 2.23287 17.2318 -99.8461 GPRESSAVG: 307200 30.5383 141.362 3.3399 149.31 30.0688 30.7882 5.84721 11.4231 -94.7925 TIMING: 307200 CPU: 931.058, 0.00291487/step Wall: 931.058, 0.00291487/step, 0.156107 hours remaining, 206.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 307200 730.1678 2121.1697 2007.4097 112.9043 -206345.8214 17929.5356 107.2648 0.0000 33971.9180 -149365.4516 296.6852 -183337.3696 -149266.4124 297.6583 -48.1462 -15.9013 558741.2058 -11.4033 -11.3951 PRESSURE: 307240 23.1631 1.73878 -14.0304 27.0019 -110.052 -91.1812 91.7744 6.24253 167.195 GPRESSURE: 307240 56.167 -37.1748 -102.819 32.0819 -135.416 -89.1771 120.714 -50.001 252.719 PRESSAVG: 307240 -16.9487 -27.367 -77.4061 -0.630161 -67.5532 -89.4072 -11.8569 -15.7717 111.166 GPRESSAVG: 307240 -16.9117 -15.8288 -77.0152 -7.93638 -62.2257 -94.8218 -13.382 -9.82811 106.434 TIMING: 307240 CPU: 931.174, 0.00290069/step Wall: 931.174, 0.00290069/step, 0.155316 hours remaining, 206.593750 MB of memory in use. ENERGY: 307240 751.3918 2049.3118 1983.8079 116.5063 -206532.4053 17999.4822 108.2540 0.0000 34115.6599 -149407.9915 297.9405 -183523.6514 -149311.5589 297.4575 26.7686 57.8233 558862.1938 8.8880 9.0988 PRESSURE: 307280 -89.1654 182.221 -48.8748 174.049 167.054 -62.2541 -38.1657 -25.356 -133.435 GPRESSURE: 307280 -84.4419 188.783 66.1074 140.962 230.88 -49.1696 -2.23502 -87.3368 -106.123 PRESSAVG: 307280 2.63537 170.255 84.0442 169.518 -60.2279 -7.81174 169.04 64.791 114.123 GPRESSAVG: 307280 -3.15211 169.724 94.7244 162.936 -57.7739 -2.79527 165.213 60.6666 118.015 TIMING: 307280 CPU: 931.29, 0.00290175/step Wall: 931.29, 0.00290175/step, 0.15534 hours remaining, 206.593750 MB of memory in use. ENERGY: 307280 730.4785 2126.3931 1968.3561 106.2545 -206214.8377 17730.9453 110.5297 0.0000 34134.7957 -149307.0848 298.1077 -183441.8805 -149210.1222 298.5076 -18.5155 13.4385 558528.0395 18.8433 19.0298 PRESSURE: 307320 44.5118 -24.4068 103.004 19.6716 -109.744 79.346 -48.5224 -6.29743 19.027 GPRESSURE: 307320 101.786 37.953 81.897 6.99308 -170.476 144.687 -9.68093 -85.4619 124.842 PRESSAVG: 307320 -156.125 11.1214 25.1606 36.3626 -31.5647 -0.400026 -58.7744 -18.736 93.2753 GPRESSAVG: 307320 -151.758 5.70149 12.6093 44.8462 -35.7661 1.75869 -52.9848 -22.6469 93.5206 TIMING: 307320 CPU: 931.407, 0.00291159/step Wall: 931.407, 0.00291159/step, 0.155835 hours remaining, 206.593750 MB of memory in use. ENERGY: 307320 716.4996 2036.3288 2000.1106 117.2984 -205965.4910 17843.5343 110.2873 0.0000 33964.2966 -149177.1355 296.6186 -183141.4321 -149082.6481 297.9588 -15.4017 18.7174 558740.0759 -31.4715 -31.3345 PRESSURE: 307360 -246.197 13.0667 102.607 21.297 -77.2625 -6.72353 -88.6303 -191.799 -150.01 GPRESSURE: 307360 -162.076 46.0439 87.832 -4.94575 -69.54 25.4215 -65.4031 -261.057 -125.987 PRESSAVG: 307360 -18.2987 128.702 142.672 155.968 -90.5401 61.7235 -31.7558 -88.7151 176.109 GPRESSAVG: 307360 -18.2399 132.031 144.686 153.952 -85.4486 48.8448 -40.0952 -79.7118 171.618 TIMING: 307360 CPU: 931.523, 0.00291359/step Wall: 931.523, 0.00291359/step, 0.155909 hours remaining, 206.593750 MB of memory in use. ENERGY: 307360 732.4424 2040.2894 2000.2974 119.9294 -206181.1156 17804.6759 110.3008 0.0000 34171.2993 -149201.8811 298.4265 -183373.1804 -149106.0795 298.6106 -157.8231 -119.2009 558013.2408 22.4235 22.6431 PRESSURE: 307400 -186.803 -21.071 144.907 12.593 -118.49 90.3205 7.53895 -131.331 -65.2765 GPRESSURE: 307400 -96.1263 -54.2703 23.0792 81.5267 -92.0205 219.315 28.4015 -203.143 -87.4985 PRESSAVG: 307400 -46.8865 -90.6276 111.215 -76.2424 -21.1499 112.136 -60.5756 -97.1133 55.7674 GPRESSAVG: 307400 -46.0937 -91.8294 111.447 -85.3215 -24.373 121.639 -47.4972 -101.946 59.089 TIMING: 307400 CPU: 931.64, 0.00291555/step Wall: 931.64, 0.00291555/step, 0.155982 hours remaining, 206.593750 MB of memory in use. ENERGY: 307400 764.4673 2090.8292 1980.9908 111.3347 -206142.6223 17646.4085 109.3056 0.0000 34132.3706 -149306.9156 298.0865 -183439.2862 -149211.6842 297.0234 -123.5233 -91.8817 557149.8597 -4.0896 -3.7926 PRESSURE: 307440 -3.9949 -63.5648 179.797 -61.5878 -115.081 106.253 121.236 49.4021 224.319 GPRESSURE: 307440 43.9452 -43.5776 184.223 -76.6209 -73.5558 191.186 189.635 64.0588 227.293 PRESSAVG: 307440 28.0709 39.4287 -5.56775 61.1764 -108.319 51.9882 -106.936 -92.1302 185.23 GPRESSAVG: 307440 23.1231 37.857 -1.0069 75.5114 -105.622 53.91 -116.631 -92.6645 185.54 TIMING: 307440 CPU: 931.755, 0.00288366/step Wall: 931.755, 0.00288366/step, 0.154244 hours remaining, 206.593750 MB of memory in use. ENERGY: 307440 758.5433 2049.5533 1981.7450 108.6966 -206723.6491 18150.4857 108.5291 0.0000 34240.2281 -149325.8679 299.0284 -183566.0961 -149233.7391 299.4370 35.0810 65.8942 556355.4875 34.9937 34.3472 PRESSURE: 307480 -49.2156 -61.7439 -98.1462 -70.7489 -78.6101 -11.1096 -94.3319 -19.2382 -7.04646 GPRESSURE: 307480 -11.7617 -19.7632 -50.3663 -99.0366 -73.8107 -50.2306 -63.6635 -32.8968 42.0064 PRESSAVG: 307480 -45.3852 24.9388 40.4689 18.4329 -43.9054 80.5017 28.1352 56.9029 86.9968 GPRESSAVG: 307480 -41.0745 29.7749 46.2264 10.4199 -49.3426 83.7466 28.1189 60.2094 89.6989 TIMING: 307480 CPU: 931.872, 0.00292532/step Wall: 931.872, 0.00292532/step, 0.15644 hours remaining, 206.593750 MB of memory in use. ENERGY: 307480 724.6655 2021.0844 1978.8803 117.3838 -206381.8183 17818.5355 111.9485 0.0000 34255.6936 -149353.6267 299.1635 -183609.3203 -149259.9791 298.5405 -44.9574 -14.5220 556577.4115 -0.7646 -0.2394 PRESSURE: 307520 56.213 139.053 -35.1289 122.31 -199.713 -35.32 -38.0792 23.3906 209.255 GPRESSURE: 307520 44.1528 104.68 -45.0244 110.63 -141.428 -39.4174 62.7609 59.8417 263.051 PRESSAVG: 307520 56.2534 -52.7869 -37.7187 -67.1111 -141.272 5.76699 -48.7039 41.3978 56.5527 GPRESSAVG: 307520 56.4535 -54.6235 -36.5069 -63.8091 -137.581 -3.12575 -44.9841 38.3644 52.2149 TIMING: 307520 CPU: 931.989, 0.00293005/step Wall: 931.989, 0.00293005/step, 0.15666 hours remaining, 206.593750 MB of memory in use. ENERGY: 307520 708.2879 2057.1975 1950.5443 121.5727 -206332.2711 17908.4382 117.2660 0.0000 34123.0706 -149345.8939 298.0053 -183468.9645 -149257.2126 298.0067 21.9186 55.2587 556715.1283 -9.4887 -9.6374 PRESSURE: 307560 0.498917 -1.87821 -104.398 -70.2831 -158.107 -146.133 -22.7432 -30.5208 170.84 GPRESSURE: 307560 -6.18949 63.4664 -141.658 -80.8565 -121.88 -177.24 27.2514 35.7122 237.549 PRESSAVG: 307560 -27.7976 -76.883 -129.21 -115.704 -168.304 -33.4726 -80.3618 56.4274 205.698 GPRESSAVG: 307560 -29.153 -73.5166 -129.355 -118.512 -166.45 -26.095 -91.5835 61.6607 206.169 TIMING: 307560 CPU: 932.106, 0.00292655/step Wall: 932.106, 0.00292655/step, 0.156441 hours remaining, 206.593750 MB of memory in use. ENERGY: 307560 755.5554 2060.0478 1963.9743 107.7518 -206269.1939 17853.7829 124.1789 0.0000 34122.0462 -149281.8565 297.9963 -183403.9028 -149184.0984 297.9880 4.4105 36.4933 556493.0000 3.1989 3.5220 PRESSURE: 307600 -64.9457 8.88439 -79.6951 -65.1473 71.5553 -239.35 -21.8295 -125.542 169.604 GPRESSURE: 307600 -6.12187 47.1022 -62.6457 26.4717 95.9873 -283.59 19.883 -21.5136 177.963 PRESSAVG: 307600 -56.566 78.2148 -32.4846 12.8337 -16.0331 -110.275 45.4769 -1.66733 85.3229 GPRESSAVG: 307600 -56.7023 81.0653 -46.3165 8.8467 -16.1158 -119.29 61.8312 5.21471 85.7712 TIMING: 307600 CPU: 932.224, 0.00293923/step Wall: 932.224, 0.00293923/step, 0.157086 hours remaining, 206.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 307600 703.7211 2063.9322 1987.8710 117.2816 -206402.7598 17933.5240 122.6440 0.0000 34231.8333 -149241.9526 298.9551 -183473.7859 -149148.6580 298.2026 58.7378 89.2760 556623.1172 4.2413 4.3177 PRESSURE: 307640 214.357 -4.26324 -105.851 -52.2938 -160.276 -36.9236 -103.896 14.2613 16.368 GPRESSURE: 307640 253.981 44.8463 -60.2232 -25.6508 -92.8068 -39.2642 -119.852 96.5712 10.786 PRESSAVG: 307640 44.5378 -12.8844 -93.7539 -78.4814 -33.9541 -40.319 -71.2589 33.3776 33.7648 GPRESSAVG: 307640 43.2759 -26.4572 -87.9434 -66.3095 -30.9077 -26.5907 -79.3927 23.2589 33.0501 TIMING: 307640 CPU: 932.34, 0.00290499/step Wall: 932.34, 0.00290499/step, 0.155223 hours remaining, 206.593750 MB of memory in use. ENERGY: 307640 709.0811 2077.2042 1968.6209 114.0158 -206319.4086 17805.7751 125.1630 0.0000 34258.6539 -149260.8947 299.1893 -183519.5486 -149165.6847 299.1624 23.4830 57.3202 556108.8564 14.7828 15.1394 PRESSURE: 307680 -96.5502 105.11 -5.02511 61.4179 -362.988 -134.676 -66.5486 -31.3599 -312.2 GPRESSURE: 307680 -74.3464 71.9128 0.636468 63.1511 -296.494 -69.8185 18.2394 -102.852 -303.82 PRESSAVG: 307680 165.7 197.28 47.9293 156.562 -82.9324 -169.685 25.7826 -82.8698 -36.902 GPRESSAVG: 307680 163.65 198.361 52.9459 151.992 -86.5981 -172.2 23.2168 -88.5159 -31.7163 TIMING: 307680 CPU: 932.457, 0.00292775/step Wall: 932.457, 0.00292775/step, 0.156407 hours remaining, 206.593750 MB of memory in use. ENERGY: 307680 719.8715 2055.5689 1978.2783 117.5123 -206008.4219 17401.4254 112.4958 0.0000 34425.9489 -149197.3209 300.6504 -183623.2698 -149093.3228 298.7329 -257.2459 -224.8869 556095.0424 15.2886 15.1118 PRESSURE: 307720 -373 -1.79062 30.3295 -60.5074 -159.868 -80.8774 -68.2442 -17.6902 34.6547 GPRESSURE: 307720 -374.419 13.8792 80.4829 -138.238 -58.3716 -60.1466 -89.2787 -81.1314 25.2469 PRESSAVG: 307720 77.3726 42.1942 -27.136 -11.2333 46.6129 -82.1235 -113.79 8.2273 -62.3147 GPRESSAVG: 307720 80.7478 54.1106 -28.2575 -21.4595 48.68 -87.9784 -110.747 19.7493 -68.7456 TIMING: 307720 CPU: 932.573, 0.00290672/step Wall: 932.573, 0.00290672/step, 0.155251 hours remaining, 206.593750 MB of memory in use. ENERGY: 307720 747.5594 2076.3846 2007.5891 108.4394 -205550.8721 17451.7006 110.0907 0.0000 33963.7735 -149085.3348 296.6141 -183049.1084 -148991.4617 298.4773 -166.0713 -135.8478 556703.8829 20.5570 20.2274 PRESSURE: 307760 -202.465 -66.7862 -168.057 -65.4333 70.0083 3.91163 -244.675 39.055 -99.1454 GPRESSURE: 307760 -108.097 -125.823 -19.7628 -59.0055 60.419 22.4743 -253.961 -6.04896 -87.0546 PRESSAVG: 307760 54.4358 63.1262 10.9727 28.0363 42.9694 -23.0993 -92.3672 20.1608 -18.5693 GPRESSAVG: 307760 55.4165 61.3431 11.9978 43.1267 36.6138 -10.6762 -88.6694 16.8468 -12.2787 TIMING: 307760 CPU: 932.691, 0.00294311/step Wall: 932.691, 0.00294311/step, 0.157162 hours remaining, 206.593750 MB of memory in use. ENERGY: 307760 766.3324 2050.9279 1987.2330 112.6124 -206010.5979 17621.2604 112.3829 0.0000 34255.7232 -149104.1256 299.1638 -183359.8488 -149008.3169 298.6340 -77.2006 -44.9109 556538.0711 26.2786 26.5839 PRESSURE: 307800 402.849 34.713 25.1514 54.9425 -111.319 95.708 46.8773 49.9751 51.952 GPRESSURE: 307800 378.46 90.4184 91.2854 21.9083 -0.622418 146.953 9.88719 50.7057 58.3499 PRESSAVG: 307800 -20.2371 39.3907 -54.5613 46.0625 -97.6785 -8.487 -68.4343 -3.88799 -6.17139 GPRESSAVG: 307800 -22.529 37.5874 -58.8132 36.8327 -88.7467 -15.1154 -64.4761 -9.65432 -13.4562 TIMING: 307800 CPU: 932.807, 0.00289327/step Wall: 932.807, 0.00289327/step, 0.154469 hours remaining, 206.593750 MB of memory in use. ENERGY: 307800 709.0598 2083.3239 1981.1263 121.1682 -206359.3886 17908.0313 110.4156 0.0000 34207.5575 -149238.7061 298.7431 -183446.2636 -149135.7498 298.3019 114.4941 145.3959 556612.6003 -41.3623 -41.5773 PRESSURE: 307840 18.2481 -170.04 -141.053 -96.6057 198.555 102.334 -142.239 -1.76778 30.047 GPRESSURE: 307840 70.0982 -199.295 -119.839 -124.609 200.684 199.167 -158.397 -59.4031 79.4229 PRESSAVG: 307840 106.119 -76.2189 -93.1415 -21.9976 32.5001 99.0228 -69.2115 10.6942 -23.578 GPRESSAVG: 307840 108.005 -74.3236 -92.2199 -26.1179 29.7077 98.8871 -85.6388 14.7232 -21.8629 TIMING: 307840 CPU: 932.923, 0.00291316/step Wall: 932.923, 0.00291316/step, 0.155498 hours remaining, 206.593750 MB of memory in use. ENERGY: 307840 703.0580 2074.3375 1995.0217 126.1940 -206432.0127 17923.3858 112.1032 0.0000 34282.2165 -149215.6958 299.3951 -183497.9123 -149124.5279 299.0023 82.2834 116.7351 556449.8227 38.3471 38.6165 PRESSURE: 307880 156.368 66.7744 -30.4871 63.0735 73.1286 -86.6027 -154.915 -187.406 37.2552 GPRESSURE: 307880 210.008 67.5747 -21.9442 -19.4358 151.687 -45.995 -184.961 -183.519 -1.0245 PRESSAVG: 307880 -9.69036 -47.529 60.7764 -7.98245 -9.9045 27.5881 -11.0007 -68.3072 24.668 GPRESSAVG: 307880 -7.3136 -44.8943 58.1204 -9.9903 -14.1513 25.3477 -4.48409 -68.2458 27.0236 TIMING: 307880 CPU: 933.04, 0.00290427/step Wall: 933.04, 0.00290427/step, 0.154991 hours remaining, 206.593750 MB of memory in use. ENERGY: 307880 690.7173 2068.8312 1967.3258 113.3676 -206368.7456 17880.0298 112.2007 0.0000 34305.4258 -149230.8475 299.5978 -183536.2732 -149136.2518 298.4235 88.9173 120.2235 556172.8815 1.6911 1.8529 PRESSURE: 307920 110.269 85.8413 -307.021 88.9514 -208.765 133.199 -401.303 44.3392 -30.9054 GPRESSURE: 307920 120.144 114.424 -270.708 70.8147 -196.958 122.248 -384.398 -4.84537 54.6937 PRESSAVG: 307920 -17.3649 126.008 -30.9324 113.995 -80.5434 -59.8245 -142.716 -148.632 56.479 GPRESSAVG: 307920 -18.4832 114.554 -29.1514 120.66 -82.5026 -54.2758 -142.158 -148.692 58.8426 TIMING: 307920 CPU: 933.156, 0.00290646/step Wall: 933.156, 0.00290647/step, 0.155076 hours remaining, 206.593750 MB of memory in use. ENERGY: 307920 731.2220 2057.1793 1973.6612 110.4808 -206129.6677 17673.4637 119.4956 0.0000 34273.6609 -149190.5041 299.3204 -183464.1651 -149093.5810 298.5962 -43.1339 -7.3733 556702.1596 -13.8098 -14.0477 PRESSURE: 307960 -98.4836 52.9113 -102.525 14.5475 32.6743 70.9092 -69.4965 52.0076 -53.0696 GPRESSURE: 307960 -27.0594 95.2251 -51.5684 -24.2664 26.694 -10.3133 -100.998 67.1281 -28.003 PRESSAVG: 307960 -83.9072 -59.9867 -106.73 -76.5491 -24.5137 27.6157 -148.214 -34.4657 -34.4561 GPRESSAVG: 307960 -79.015 -47.0412 -101.448 -76.2584 -23.4937 22.0058 -159.985 -38.7873 -41.0099 TIMING: 307960 CPU: 933.271, 0.00287975/step Wall: 933.271, 0.00287975/step, 0.153619 hours remaining, 206.593750 MB of memory in use. ENERGY: 307960 766.5983 2122.7655 1981.1203 118.4246 -206256.5774 17870.0583 120.1422 0.0000 34124.0520 -149153.4161 298.0138 -183277.4681 -149064.3781 299.0507 -39.6263 -9.4562 556753.3677 -47.6256 -47.8396 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 308000 WRITING COORDINATES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 308000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 308000 -221.213 69.9037 -290.685 44.4309 -21.3469 137.851 -218.385 170.348 -56.1043 GPRESSURE: 308000 -178.293 -1.06628 -176.857 -4.91743 -17.3114 147.355 -245.95 238.848 1.95278 PRESSAVG: 308000 -103.8 59.3382 -246.925 27.4941 157.567 48.217 -187.823 64.8631 -68.0765 GPRESSAVG: 308000 -103.92 53.0822 -250.473 22.8032 156.481 53.4804 -186.896 70.2075 -67.5985 TIMING: 308000 CPU: 933.575, 0.00760332/step Wall: 933.575, 0.00760332/step, 0.40551 hours remaining, 206.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 308000 735.0987 2068.9233 1991.0595 121.9013 -206275.4586 17733.3144 109.6896 0.0000 34428.8352 -149086.6366 300.6756 -183515.4718 -148990.1558 300.0807 -99.5546 -64.5505 556829.2566 -4.7696 -5.0125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 308000 PRESSURE: 308040 -184.156 42.7623 -75.1912 63.4672 -236.574 -56.7584 56.3826 41.3345 -9.6365 GPRESSURE: 308040 -120.223 -9.13406 -170.717 102.757 -205.613 -80.7003 163.049 18.648 5.6116 PRESSAVG: 308040 -67.3897 15.8979 -50.1766 8.17566 79.5295 -58.5718 62.7108 22.645 -9.00373 GPRESSAVG: 308040 -69.6308 14.0474 -55.3396 12.1129 79.1443 -60.1845 71.3973 11.4513 -6.4482 TIMING: 308040 CPU: 933.732, 0.00391744/step Wall: 933.732, 0.00391744/step, 0.208887 hours remaining, 206.593750 MB of memory in use. ENERGY: 308040 756.5455 2050.7960 1993.4170 119.1028 -206204.7166 17765.9946 112.8592 0.0000 34300.1532 -149105.8483 299.5518 -183406.0015 -149011.4181 299.1601 -143.4556 -106.7417 557122.1429 1.0454 1.0218 PRESSURE: 308080 64.5137 13.5856 74.5516 100.8 188.117 271.913 114.055 271.952 -130.382 GPRESSURE: 308080 86.7375 -58.5681 70.8865 233.504 216.202 236.306 210.203 270.056 -77.252 PRESSAVG: 308080 65.037 56.9324 5.72825 117.155 39.7102 65.9236 74.5532 125.345 -77.8974 GPRESSAVG: 308080 60.0237 63.1932 13.5429 109.507 44.9128 60.3724 67.5618 144.802 -79.8799 TIMING: 308080 CPU: 933.848, 0.00289846/step Wall: 933.848, 0.00289846/step, 0.15452 hours remaining, 206.593750 MB of memory in use. ENERGY: 308080 764.0115 2047.7008 2005.3626 110.5286 -206449.1151 18042.0782 117.8402 0.0000 34253.4521 -149108.1411 299.1439 -183361.5932 -149004.3883 298.7577 40.7493 75.2291 556751.0817 8.9499 8.3522 PRESSURE: 308120 42.9794 22.2149 37.0455 39.2635 -187.765 120.082 132.155 -69.407 -190.121 GPRESSURE: 308120 44.5435 -9.43133 99.0721 62.6716 -146.408 49.9374 176.305 -143.415 -139.65 PRESSAVG: 308120 -76.0447 -4.11192 26.7703 59.8606 112.254 113.257 96.8342 -4.92602 -24.5297 GPRESSAVG: 308120 -75.6346 -9.48635 15.7522 66.2649 109.504 111.714 111.732 -8.91078 -22.6254 TIMING: 308120 CPU: 933.965, 0.0029242/step Wall: 933.965, 0.0029242/step, 0.15586 hours remaining, 206.593750 MB of memory in use. ENERGY: 308120 763.8603 2084.8354 1977.0788 111.5794 -206377.6049 17850.8995 117.1328 0.0000 34458.5085 -149013.7102 300.9347 -183472.2188 -148916.8516 300.1038 -111.6354 -80.5047 556330.0658 3.8933 3.7479 PRESSURE: 308160 -19.3808 123.824 -96.8944 83.8665 13.6942 64.5786 94.6162 -133.333 -36.2021 GPRESSURE: 308160 29.4681 127.057 -100.409 69.3982 17.4141 84.082 89.5467 -177.648 15.7644 PRESSAVG: 308160 93.4688 10.4465 -46.9276 -3.12377 -4.44465 103.445 105.589 -98.9018 -12.8855 GPRESSAVG: 308160 94.7684 13.0639 -47.4865 -2.07031 -8.60773 108.64 107.154 -106.12 -9.9686 TIMING: 308160 CPU: 934.08, 0.00288972/step Wall: 934.08, 0.00288972/step, 0.15399 hours remaining, 206.593750 MB of memory in use. ENERGY: 308160 741.2874 2089.4094 1969.6322 115.0790 -206530.7734 18055.8658 121.8665 0.0000 34373.4824 -149064.1507 300.1922 -183437.6332 -148971.8823 299.6611 -13.9629 20.8822 556375.9103 25.3796 25.3974 PRESSURE: 308200 39.1762 47.3922 20.5041 -8.73826 48.6255 77.1824 103.723 -36.3771 -296.842 GPRESSURE: 308200 19.7883 4.5311 -21.4482 -21.1542 85.4002 109.6 200.867 -147.14 -214.864 PRESSAVG: 308200 78.8207 163.349 -147.864 105.646 91.4589 143.438 7.78319 -29.8274 -91.2421 GPRESSAVG: 308200 76.4916 150.973 -127.835 108.351 90.8801 139.335 -14.6762 -20.1816 -88.4933 TIMING: 308200 CPU: 934.196, 0.00288563/step Wall: 934.196, 0.00288563/step, 0.15374 hours remaining, 206.593750 MB of memory in use. ENERGY: 308200 758.4473 2078.5427 1992.8544 109.4820 -205941.7954 17662.4966 113.4137 0.0000 34205.8712 -149020.6874 298.7284 -183226.5587 -148924.6770 299.7460 -69.6801 -36.5586 556371.7485 26.3458 26.2928 PRESSURE: 308240 95.5529 47.6851 -58.2877 -2.4103 -276.383 -108.204 -72.6955 3.79005 66.9061 GPRESSURE: 308240 167.825 40.8598 -164.673 51.2807 -236.264 -148.104 -43.0403 69.0365 48.2935 PRESSAVG: 308240 -37.0956 -8.62191 33.4965 -61.2779 55.2508 84.788 46.5458 92.0953 -67.6064 GPRESSAVG: 308240 -36.3973 -0.677823 16.6283 -63.7533 64.4137 84.0644 68.0086 84.7553 -76.5705 TIMING: 308240 CPU: 934.313, 0.00292296/step Wall: 934.313, 0.00292296/step, 0.155696 hours remaining, 206.593750 MB of memory in use. ENERGY: 308240 756.3335 2084.3349 1968.9002 113.7740 -206053.2864 17795.8976 114.2200 0.0000 34266.4024 -148953.4239 299.2570 -183219.8263 -148855.6669 298.6842 -37.9747 -6.7152 555857.9219 -16.4837 -16.1847 PRESSURE: 308280 84.6813 48.0098 -222.294 -16.5873 -189.828 -187.593 -207.54 2.88053 -232.502 GPRESSURE: 308280 94.6529 56.0209 -257.208 30.2367 -127.772 -244.586 -78.0618 8.87858 -207.986 PRESSAVG: 308280 47.4533 64.545 -60.4813 -0.32927 -60.2339 -83.9794 -61.2239 79.8872 55.9301 GPRESSAVG: 308280 44.3865 64.6168 -64.899 1.8283 -62.7431 -77.7092 -61.6353 81.4335 60.5034 TIMING: 308280 CPU: 934.428, 0.00287337/step Wall: 934.428, 0.00287337/step, 0.153023 hours remaining, 206.593750 MB of memory in use. ENERGY: 308280 737.1816 2067.6882 1996.6394 102.8345 -205893.0487 17664.9085 127.7472 0.0000 34271.3027 -148924.7466 299.2998 -183196.0493 -148831.0670 300.1618 -112.5496 -80.3684 556314.9957 14.3832 14.0489 LDB: ============= START OF LOAD BALANCING ============== 937.837 LDB: ============== END OF LOAD BALANCING =============== 937.838 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 937.839 PRESSURE: 308320 144.616 -111.959 27.0509 -142.655 142.987 -31.3033 13.196 99.6638 -91.7138 GPRESSURE: 308320 147.862 -139.697 32.2251 -82.6943 210.747 -13.4384 50.8314 161.425 -66.7176 PRESSAVG: 308320 12.2717 -122.982 30.3507 -166.118 40.2112 -177.912 36.7549 3.29053 2.31077 GPRESSAVG: 308320 21.4151 -117.746 41.6151 -165.356 34.8768 -190.35 32.5899 8.50998 -0.842851 TIMING: 308320 CPU: 934.547, 0.00297616/step Wall: 934.547, 0.00297616/step, 0.158464 hours remaining, 208.007812 MB of memory in use. ENERGY: 308320 744.5273 2073.3040 1995.5976 104.0704 -206214.1222 17919.5735 116.8954 0.0000 34319.7810 -148940.3729 299.7232 -183260.1540 -148847.9205 299.2596 65.2966 97.2972 555491.1643 18.2645 18.4830 PRESSURE: 308360 375.756 -48.7484 -17.6232 -50.1281 44.8671 163.017 -24.6952 91.963 197.243 GPRESSURE: 308360 435.978 -56.2397 -127.118 -12.666 26.9674 42.0001 31.039 179.482 250.376 PRESSAVG: 308360 157.916 -40.8057 -5.45255 -60.4181 -48.6434 -41.1436 -24.7515 -18.3807 -154.395 GPRESSAVG: 308360 154.526 -42.6522 -0.0699297 -69.8158 -45.4869 -33.6991 -31.325 -30.8849 -155.118 TIMING: 308360 CPU: 934.664, 0.00293138/step Wall: 934.664, 0.00293138/step, 0.156047 hours remaining, 208.210938 MB of memory in use. ENERGY: 308360 736.0091 2021.6220 1991.9594 107.4723 -206492.2019 18198.3209 111.2449 0.0000 34439.9654 -148885.6081 300.7728 -183325.5734 -148786.5522 299.8097 205.9554 237.7738 555050.0420 -15.0408 -15.3597 LDB: ============= START OF LOAD BALANCING ============== 938.132 LDB: Largest compute 4827 load 0.029028 is 24.6% of average load 0.117860 LDB: Average compute 0.001718 is 1.5% of average load 0.117860 LDB: TIME 938.135 LOAD: AVG 0.11786 MAX 0.161227 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 938.135 LOAD: AVG 0.11786 MAX 0.161227 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: TIME 938.135 LOAD: AVG 0.11786 MAX 0.161227 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: ============== END OF LOAD BALANCING =============== 938.137 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 938.142 PRESSURE: 308400 47.2958 -11.3969 -62.5169 50.7588 -113.412 36.1749 -56.6631 -161.459 -63.0928 GPRESSURE: 308400 80.9735 30.8156 -67.9508 140.341 -50.3921 -46.8517 -56.0509 -221.419 -64.8488 PRESSAVG: 308400 118.847 53.2155 7.29469 87.0369 -221.373 120.035 5.25163 -7.31357 2.19565 GPRESSAVG: 308400 117.315 52.3006 -14.7291 90.6309 -218.456 123.875 11.0409 5.86383 0.958714 TIMING: 308400 CPU: 934.791, 0.00316733/step Wall: 934.791, 0.00316733/step, 0.168572 hours remaining, 207.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 308400 720.3804 2013.7163 1974.3022 112.4447 -206077.7002 17685.5226 112.6054 0.0000 34515.1680 -148943.5607 301.4295 -183458.7287 -148846.1510 300.5891 -43.0698 -11.4225 555278.4307 -33.4432 -33.3940 PRESSURE: 308440 -112.653 9.34287 33.4264 65.8354 -248.165 -9.13832 26.5319 -202.625 74.4284 GPRESSURE: 308440 -45.0485 -51.809 86.2689 30.4354 -218.782 -12.0675 59.9991 -248.045 53.1753 PRESSAVG: 308440 46.2444 15.5083 -11.8033 84.389 3.57804 51.8294 -3.95189 -158.477 24.2166 GPRESSAVG: 308440 38.9004 14.7341 6.77975 86.6915 3.07155 45.0061 -14.2526 -161.448 32.3068 TIMING: 308440 CPU: 934.908, 0.00293357/step Wall: 934.908, 0.00293357/step, 0.156098 hours remaining, 207.250000 MB of memory in use. ENERGY: 308440 721.4886 2043.9522 2000.0389 102.2340 -205689.8576 17437.1641 118.9785 0.0000 34375.4689 -148890.5323 300.2095 -183266.0012 -148788.3551 300.8643 -95.4630 -70.2184 555660.1874 24.6797 24.7596 PRESSURE: 308480 -129.516 143.089 -17.7282 139.292 -177.837 -1.69433 -63.3251 -92.6895 -247.156 GPRESSURE: 308480 -79.1975 106.215 47.2685 258.264 -154.696 55.1332 -82.454 -141.866 -219.082 PRESSAVG: 308480 66.0984 121.146 44.0785 161.452 -50.1464 118.13 1.87945 -29.0417 -143.195 GPRESSAVG: 308480 69.6745 133.746 32.8859 156.335 -52.0102 118.231 17.3224 -35.1763 -144.654 TIMING: 308480 CPU: 935.025, 0.00292748/step Wall: 935.025, 0.00292748/step, 0.155742 hours remaining, 207.250000 MB of memory in use. ENERGY: 308480 731.8312 2076.3674 1991.4034 114.4231 -205476.1578 17366.6355 126.0505 0.0000 34204.1940 -148865.2527 298.7137 -183069.4467 -148771.7936 299.7335 -184.8366 -150.9916 555624.9884 -42.4143 -42.3299 PRESSURE: 308520 284.37 259.699 -32.7891 226.704 75.8329 53.8778 -42.5476 37.5962 9.35075 GPRESSURE: 308520 314.438 217.523 -37.9554 118.978 56.0516 63.8191 -44.2594 -13.2151 87.7376 PRESSAVG: 308520 36.2476 135.442 7.43312 105.558 -14.3342 -12.9026 -0.950993 -53.9433 -0.88999 GPRESSAVG: 308520 37.3743 121.551 6.05963 102.878 -15.4111 -13.0619 -5.20915 -56.0067 -0.231372 TIMING: 308520 CPU: 935.142, 0.00291986/step Wall: 935.142, 0.00291986/step, 0.155304 hours remaining, 207.250000 MB of memory in use. ENERGY: 308520 721.0243 2048.9603 1987.2813 112.5166 -205988.8319 17762.1759 122.8535 0.0000 34379.3786 -148854.6414 300.2437 -183234.0200 -148754.8784 299.7114 123.1846 152.7423 553901.0147 7.0078 7.2439 PRESSURE: 308560 -159.236 -48.0216 198.899 -50.5331 -328.274 29.5936 168.577 75.423 243.641 GPRESSURE: 308560 -91.6712 -92.9961 200.446 22.9007 -326 1.56832 76.712 158.043 281.463 PRESSAVG: 308560 18.2328 -41.8581 12.1864 -67.327 -77.2928 17.7283 -14.3281 45.1574 103.225 GPRESSAVG: 308560 22.9341 -38.1206 0.678212 -54.698 -80.0478 22.8266 -0.316606 48.0342 100.619 TIMING: 308560 CPU: 935.259, 0.00292022/step Wall: 935.259, 0.00292022/step, 0.155291 hours remaining, 207.289062 MB of memory in use. ENERGY: 308560 730.5289 1995.8250 2003.6551 114.4651 -205835.4743 17599.4970 113.8828 0.0000 34337.4199 -148940.2006 299.8772 -183277.6204 -148846.2880 299.8118 -81.2897 -45.4025 554762.0105 14.7217 14.5018 PRESSURE: 308600 165.554 -27.8841 38.6906 7.17512 175.734 102.659 65.723 162.583 10.0714 GPRESSURE: 308600 144.792 4.57849 -48.8502 17.8415 229.568 133.68 110.856 194.159 77.4536 PRESSAVG: 308600 -47.6881 10.0148 73.6003 22.1038 -53.686 7.50059 69.6124 54.6777 93.6276 GPRESSAVG: 308600 -52.3987 15.4084 92.1441 22.6427 -50.985 10.726 43.9654 49.522 95.0746 TIMING: 308600 CPU: 935.377, 0.00295338/step Wall: 935.377, 0.00295338/step, 0.157021 hours remaining, 207.289062 MB of memory in use. ENERGY: 308600 686.3635 2061.6829 1971.5178 116.4227 -206176.2432 17923.7872 107.6435 0.0000 34408.6637 -148900.1620 300.4994 -183308.8256 -148808.2542 300.9150 117.1200 150.6045 554789.9127 -2.5822 -2.7697 PRESSURE: 308640 -191.309 28.453 -29.76 100.3 162.428 40.7266 31.9455 124.416 4.6347 GPRESSURE: 308640 -179.365 69.3743 -78.661 71.6726 184.555 75.0368 11.6062 93.8482 71.472 PRESSAVG: 308640 -67.9255 -20.6246 -13.4871 35.9704 52.405 66.7004 40.8925 123.653 -63.1796 GPRESSAVG: 308640 -65.7625 -28.9837 -16.1648 23.2217 49.5116 68.4147 44.7411 125.339 -62.7905 TIMING: 308640 CPU: 935.497, 0.00300731/step Wall: 935.497, 0.00300731/step, 0.159855 hours remaining, 207.289062 MB of memory in use. ENERGY: 308640 708.7273 2066.2273 1995.9317 111.5759 -206162.1461 17861.5303 119.1423 0.0000 34453.7183 -148845.2930 300.8929 -183299.0113 -148747.2325 300.3067 -8.0821 25.5540 554746.8092 -26.2334 -26.3471 PRESSURE: 308680 -75.0452 -150.493 -33.2519 -125.141 10.0579 -89.2664 80.8243 -14.7452 -121.007 GPRESSURE: 308680 -119.025 -80.9762 -112.744 -93.457 69.1594 -134.968 141.53 -27.7977 -43.1827 PRESSAVG: 308680 -87.6744 -146.142 -45.1746 -88.0326 146.226 -48.3389 20.9449 39.5058 121.309 GPRESSAVG: 308680 -94.1013 -130.62 -44.2983 -85.7203 151.508 -54.4043 26.8769 40.8558 120.777 TIMING: 308680 CPU: 935.616, 0.00298245/step Wall: 935.616, 0.00298245/step, 0.158501 hours remaining, 207.289062 MB of memory in use. ENERGY: 308680 746.6444 2113.4507 2003.0494 124.0865 -205983.1187 17721.5200 120.6978 0.0000 34236.7027 -148916.9672 298.9976 -183153.6699 -148823.0168 299.8066 -61.9982 -31.0162 555638.2382 59.9537 59.3945 PRESSURE: 308720 44.9024 -70.2052 -178.602 -102.3 -89.1529 -112.329 -10.5176 10.583 -54.0146 GPRESSURE: 308720 119.456 -157.827 -197.911 -116.285 -103.732 -128.552 15.9918 -3.93355 -21.3356 PRESSAVG: 308720 -4.5323 -101.434 -203.202 -99.6843 42.6028 -94.6821 -50.2279 -1.97867 -74.863 GPRESSAVG: 308720 -2.36298 -117.992 -205.113 -92.4633 43.1406 -97.8995 -52.1846 1.08166 -77.2847 TIMING: 308720 CPU: 935.741, 0.00312274/step Wall: 935.741, 0.00312274/step, 0.165922 hours remaining, 207.289062 MB of memory in use. ENERGY: 308720 708.3567 2063.5068 1990.3411 121.0483 -206050.8858 17605.3408 116.6160 0.0000 34440.1023 -149005.5739 300.7740 -183445.6761 -148897.0951 299.9894 -32.7551 -1.8706 554958.5035 -12.2642 -12.1690 PRESSURE: 308760 -282.223 100.777 -185.35 33.705 -183.759 39.3111 -6.39909 136.43 -224.674 GPRESSURE: 308760 -204.722 33.7366 -266.761 32.2826 -195.84 -9.73925 12.8887 76.9985 -183.545 PRESSAVG: 308760 77.6723 -49.9078 -158.898 -103.022 -161.244 -124.573 29.7706 4.38399 38.7588 GPRESSAVG: 308760 78.9887 -57.8325 -157.33 -102.402 -164.767 -122.636 45.9365 11.4074 40.7368 TIMING: 308760 CPU: 935.863, 0.00303664/step Wall: 935.863, 0.00303664/step, 0.161313 hours remaining, 207.289062 MB of memory in use. ENERGY: 308760 757.8365 2123.8738 1992.9511 132.1265 -205823.9607 17419.0776 113.9547 0.0000 34355.6268 -148928.5138 300.0362 -183284.1405 -148831.5683 299.5034 -230.2186 -194.7023 555820.0154 -14.9377 -15.0139 PRESSURE: 308800 -71.2657 -152.259 11.278 -151.193 88.9754 -72.4235 144.977 -63.5314 272.188 GPRESSURE: 308800 -16.378 -173.694 0.885238 -125.113 115.393 -196.273 191.483 -1.05958 280.337 PRESSAVG: 308800 -150.199 -71.3015 -212.608 -117.553 109.969 13.6517 -68.5775 62.9461 84.5371 GPRESSAVG: 308800 -148.257 -64.5394 -216.168 -119.95 111.747 16.5898 -76.9821 55.943 80.9141 TIMING: 308800 CPU: 935.98, 0.00292739/step Wall: 935.98, 0.00292739/step, 0.155477 hours remaining, 207.289062 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: 308800 729.2906 2096.6586 1996.9078 130.2535 -205916.0919 17796.0004 100.8105 0.0000 34178.9724 -148887.1981 298.4935 -183066.1705 -148792.0658 300.3127 96.6325 126.4506 555413.6390 14.7693 14.8014 PRESSURE: 308840 -137.866 -327.033 -8.26049 -261.078 81.4541 -7.45186 -28.5448 -77.7531 -68.2467 GPRESSURE: 308840 -95.1803 -301.807 -37.9999 -200.955 121.977 -1.47126 -38.0673 -91.8133 -52.702 PRESSAVG: 308840 -88.4083 -196.676 -3.76935 -155.126 -40.3548 19.5169 40.5962 -15.5875 109.113 GPRESSAVG: 308840 -86.2336 -193.887 9.27864 -154.681 -45.394 16.7481 23.9238 -18.0587 110.755 TIMING: 308840 CPU: 936.1, 0.0030001/step Wall: 936.1, 0.0030001/step, 0.159305 hours remaining, 207.289062 MB of memory in use. ENERGY: 308840 689.4964 2072.5755 1982.0468 118.2237 -205853.8175 17555.4500 108.7257 0.0000 34402.4256 -148924.8739 300.4449 -183327.2995 -148823.4569 300.4837 -41.5530 -8.6353 556321.9285 -6.5501 -6.9574 PRESSURE: 308880 -7.86626 60.4315 53.4545 61.3713 332.098 97.0999 60.9223 -114.255 54.6588 GPRESSURE: 308880 71.745 52.6592 113.626 69.0074 297.308 121.433 35.0624 -67.0636 102.562 PRESSAVG: 308880 -53.8153 -107.811 62.0391 -76.8777 153.941 101.088 40.201 -37.7491 -10.1132 GPRESSAVG: 308880 -57.7353 -99.9505 54.8009 -75.0986 159.647 95.428 49.7919 -33.2421 -11.3577 TIMING: 308880 CPU: 936.215, 0.00288285/step Wall: 936.215, 0.00288286/step, 0.153048 hours remaining, 207.289062 MB of memory in use. ENERGY: 308880 712.4349 2091.9072 1982.5365 110.9965 -206427.9717 18024.7805 111.1124 0.0000 34372.0005 -149022.2032 300.1792 -183394.2037 -148931.2222 300.3470 126.2967 157.2051 554904.5546 30.0041 30.1845 PRESSURE: 308920 -343.723 -68.2432 -19.5195 -118.331 143.235 248.445 66.9608 1.78829 -94.7545 GPRESSURE: 308920 -243.548 -116.453 -16.0542 -73.7867 157.828 286.638 9.99646 -57.1091 -103.319 PRESSAVG: 308920 -183.73 -95.4909 -134.714 -117.107 219.086 177.727 -70.595 -61.0431 -3.35753 GPRESSAVG: 308920 -183.501 -101.827 -131.504 -126.786 213.563 190.692 -79.3116 -67.5641 0.375355 TIMING: 308920 CPU: 936.333, 0.00293835/step Wall: 936.333, 0.00293835/step, 0.155961 hours remaining, 207.546875 MB of memory in use. ENERGY: 308920 712.6045 2090.5599 1962.5328 114.6914 -206005.3972 17663.6377 117.2806 0.0000 34288.3251 -149055.7653 299.4485 -183344.0904 -148955.3690 298.9815 -98.4141 -63.0131 556253.8030 10.6661 10.1458 PRESSURE: 308960 25.1713 19.5777 81.8043 -52.9327 241.834 139.39 134.989 -56.7078 -159.113 GPRESSURE: 308960 46.0108 54.9944 116.71 -30.0509 315.237 130.184 127.03 -127.152 -156.653 PRESSAVG: 308960 -102.805 6.4092 -53.5043 -57.0592 66.8198 154.935 11.2048 -67.9968 102.195 GPRESSAVG: 308960 -101.985 7.20655 -57.9067 -48.0086 67.99 149.945 21.5222 -72.0676 98.9504 TIMING: 308960 CPU: 936.452, 0.00296954/step Wall: 936.452, 0.00296954/step, 0.157584 hours remaining, 207.546875 MB of memory in use. ENERGY: 308960 744.8978 2063.8342 1963.5647 116.5205 -206381.9464 17956.5861 113.3693 0.0000 34347.4487 -149075.7252 299.9648 -183423.1740 -148972.0502 299.8564 35.9639 68.1981 555560.1401 22.0701 21.6517 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 309000 WRITING COORDINATES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 309000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 309000 -14.4524 61.9905 25.0947 -40.6304 32.2785 256.206 0.438389 177.816 62.0746 GPRESSURE: 309000 25.7666 23.5368 34.0088 18.554 64.5238 205.534 -41.1428 173.933 79.1654 PRESSAVG: 309000 -84.9032 41.0309 -47.8852 -51.7858 14.0005 106.465 -29.1884 -25.8118 94.2585 GPRESSAVG: 309000 -83.3674 36.7732 -48.8256 -55.3416 13.3832 110.004 -26.3978 -18.2527 92.2564 TIMING: 309000 CPU: 936.682, 0.00577054/step Wall: 936.682, 0.00577054/step, 0.306159 hours remaining, 207.671875 MB of memory in use. ENERGY: 309000 717.5860 2038.8863 1985.8229 123.0222 -206151.6298 17746.4876 122.7691 0.0000 34333.2424 -149083.8133 299.8407 -183417.0557 -148981.2636 299.5160 26.6336 56.4853 555788.3753 7.7853 7.4241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 309000 PRESSURE: 309040 20.216 225.271 73.3181 113.543 -148.381 55.6676 81.4321 23.2289 45.9682 GPRESSURE: 309040 81.5038 238.456 58.3486 117.445 -129.222 25.5393 90.0634 -61.0908 63.5721 PRESSAVG: 309040 38.3302 88.1815 -6.4509 -21.4308 -99.4729 28.2556 -23.5658 -33.0291 1.88365 GPRESSAVG: 309040 38.8287 82.6162 -4.61092 -12.6583 -97.7499 23.3865 -26.173 -29.9506 0.7831 TIMING: 309040 CPU: 936.83, 0.00369955/step Wall: 936.83, 0.00369955/step, 0.19624 hours remaining, 207.671875 MB of memory in use. ENERGY: 309040 727.9158 2106.2336 1979.6416 114.4490 -206291.8676 17813.1771 115.4758 0.0000 34355.2717 -149079.7031 300.0331 -183434.9748 -148981.5070 299.1529 -27.3988 5.2845 555855.5781 -19.7530 -19.3794 PRESSURE: 309080 -3.51205 23.5037 35.0868 -6.52632 -389.933 -88.8878 -17.3484 -12.7033 -127.714 GPRESSURE: 309080 24.2908 59.954 15.8506 -39.4 -388.147 -58.2139 -19.5006 -84.4365 -64.847 PRESSAVG: 309080 99.0806 82.6057 -39.9384 10.7028 -127.328 6.42831 -60.3054 24.8937 124.214 GPRESSAVG: 309080 95.1105 96.2556 -32.6236 3.23884 -126.251 8.08571 -61.5607 22.2837 128.41 TIMING: 309080 CPU: 936.949, 0.00295637/step Wall: 936.949, 0.00295637/step, 0.156786 hours remaining, 207.671875 MB of memory in use. ENERGY: 309080 717.3131 2066.8664 1987.0714 114.4632 -205870.0841 17578.8570 110.2304 0.0000 34184.0320 -149111.2505 298.5377 -183295.2825 -149019.2722 298.6298 -173.7199 -142.9010 557130.7361 31.9887 32.4230 PRESSURE: 309120 48.2807 -107.677 -173.437 -53.3441 -50.0325 -149.078 -220.737 -65.5771 50.0732 GPRESSURE: 309120 84.0203 -129.904 -125.433 -83.2997 -10.3128 -186.08 -207.17 -63.4209 71.3839 PRESSAVG: 309120 198.527 -8.06734 -52.1426 17.3587 -199.789 -104.71 -110.996 -7.54393 1.50944 GPRESSAVG: 309120 203.245 -14.2188 -58.1402 1.76834 -206.864 -105.232 -103.994 -7.41368 4.22853 TIMING: 309120 CPU: 937.066, 0.00292662/step Wall: 937.066, 0.00292662/step, 0.155176 hours remaining, 207.671875 MB of memory in use. ENERGY: 309120 746.8069 2039.6029 1993.3381 123.4118 -206453.0316 17971.9079 123.8899 0.0000 34256.1722 -149197.9019 299.1677 -183454.0741 -149100.2069 298.4964 16.1071 48.3638 555989.4731 0.0825 0.2032 PRESSURE: 309160 97.9971 29.7594 -90.5653 143.725 -179.219 -66.4924 -43.8818 45.0106 169.846 GPRESSURE: 309160 132.549 105.395 -114.386 141.886 -139.011 -67.2457 -19.3374 11.5849 186.681 PRESSAVG: 309160 -40.3962 4.01192 -110.405 89.4767 -138.141 -33.9509 -110.316 58.3602 112.902 GPRESSAVG: 309160 -40.3003 12.5393 -114.69 102.588 -133.873 -24.888 -117.385 55.2696 109.406 TIMING: 309160 CPU: 937.184, 0.00295417/step Wall: 937.184, 0.00295417/step, 0.156604 hours remaining, 207.671875 MB of memory in use. ENERGY: 309160 735.7945 2092.1463 1958.2112 108.6360 -206104.6024 17702.9629 122.2364 0.0000 34142.3259 -149242.2892 298.1734 -183384.6151 -149144.7572 298.4108 29.5415 60.0730 555419.0347 -21.8786 -21.5890 PRESSURE: 309200 -205.732 -25.1372 -58.9994 52.8625 170.463 -67.3751 -110.083 -24.9482 206.576 GPRESSURE: 309200 -138.131 -31.014 -96.4873 66.4648 157.499 -24.1368 -25.1041 -47.4772 234.131 PRESSAVG: 309200 46.0879 -87.045 -60.1089 15.7049 -116.903 -106.904 -51.9387 -25.5837 64.2619 GPRESSAVG: 309200 38.0594 -91.8021 -48.7498 11.1776 -113.13 -116.885 -53.8322 -18.4736 66.8086 TIMING: 309200 CPU: 937.301, 0.00293114/step Wall: 937.301, 0.00293114/step, 0.155351 hours remaining, 207.671875 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: 309200 706.4355 2076.1574 1986.0818 101.0020 -206063.7183 17678.1176 121.0903 0.0000 34239.5675 -149155.2661 299.0227 -183394.8336 -149064.6247 297.5964 57.1022 84.4998 555786.4707 -2.1844 -2.7540 PRESSURE: 309240 278.3 -163.112 41.3729 -108.298 267.379 -33.193 -19.5307 -71.0949 309.385 GPRESSURE: 309240 285.649 -127.759 -32.192 -42.4603 357.954 1.38151 16.449 -91.469 311.93 PRESSAVG: 309240 -31.1758 -71.2994 -108.691 -7.11228 42.3518 42.3338 -182.432 43.8726 36.3699 GPRESSAVG: 309240 -25.7024 -71.0118 -108.882 -2.27123 39.2955 34.7905 -180.43 41.6498 35.0958 TIMING: 309240 CPU: 937.419, 0.00294745/step Wall: 937.419, 0.00294746/step, 0.156182 hours remaining, 207.671875 MB of memory in use. ENERGY: 309240 711.6578 2155.1552 1954.9449 107.2560 -206558.5306 18129.5416 124.8448 0.0000 34200.1453 -149174.9850 298.6784 -183375.1303 -149082.7362 298.3278 285.0212 318.5110 555111.2103 15.8486 16.2296 PRESSURE: 309280 -20.2077 -166.684 -17.2792 -111.485 142.979 60.7512 47.4727 -65.2783 108.169 GPRESSURE: 309280 19.7295 -152.753 -56.1553 -97.9522 130.883 96.459 57.1268 -45.4353 167.447 PRESSAVG: 309280 82.1656 -202.969 46.1737 -150.847 -28.6082 -24.9527 41.086 -125.018 -8.38961 GPRESSAVG: 309280 79.8536 -206.504 43.6927 -160.183 -27.6409 -20.4025 39.9176 -130.911 -8.0446 TIMING: 309280 CPU: 937.537, 0.00293895/step Wall: 937.537, 0.00293895/step, 0.155699 hours remaining, 207.671875 MB of memory in use. ENERGY: 309280 712.2539 2059.6193 1988.9679 108.7780 -206417.8262 17815.4078 121.3564 0.0000 34488.6024 -149122.8404 301.1975 -183611.4428 -149027.9915 299.5728 76.9801 106.0199 555844.0262 15.0559 14.7227 PRESSURE: 309320 106.999 -108.142 -147.628 -30.4487 79.6804 44.7469 -9.10668 -41.463 31.17 GPRESSURE: 309320 155.148 -52.2237 -105.244 -101.987 65.0677 49.0135 -8.0605 -131.476 94.402 PRESSAVG: 309320 5.68754 -107.229 -195.469 -47.2635 -18.2035 55.8699 -79.3553 -55.0927 -84.9995 GPRESSAVG: 309320 6.57593 -113.475 -203.888 -39.8049 -14.1293 63.2741 -81.7714 -56.7716 -89.5609 TIMING: 309320 CPU: 937.655, 0.00296577/step Wall: 937.655, 0.00296577/step, 0.157087 hours remaining, 207.671875 MB of memory in use. ENERGY: 309320 736.6370 2051.7730 1976.4716 120.9294 -206359.1439 17935.6764 109.8944 0.0000 34338.9953 -149088.7668 299.8910 -183427.7621 -148990.4232 299.2437 72.6166 104.8725 556575.0017 -32.5052 -32.3714 PRESSURE: 309360 -66.1182 -85.3073 -49.1808 -39.8511 48.1104 -31.5622 78.6834 -85.17 -102.145 GPRESSURE: 309360 -53.2822 -131.413 -103.489 51.8924 68.3041 -108.686 155.188 -47.4256 -30.2765 PRESSAVG: 309360 -39.4451 -89.2398 -101.938 -23.6671 66.4461 28.0731 42.524 -36.2799 56.8076 GPRESSAVG: 309360 -36.3263 -86.0586 -100.887 -10.6529 63.0592 26.4207 54.3754 -28.1677 57.7098 TIMING: 309360 CPU: 937.774, 0.00297673/step Wall: 937.774, 0.00297673/step, 0.157635 hours remaining, 207.671875 MB of memory in use. ENERGY: 309360 717.6634 2079.4253 1967.7137 112.8532 -206033.5210 17667.3571 122.1914 0.0000 34389.8288 -148976.4881 300.3349 -183366.3169 -148879.7557 299.4102 -40.0509 -5.0849 556864.3060 27.9362 28.1476 PRESSURE: 309400 224.923 -45.6983 -48.4769 19.1488 -140.687 -12.6375 -56.3053 -11.0865 -48.0131 GPRESSURE: 309400 248.566 -108.487 -94.7694 73.9801 -116.794 -10.8041 -16.3088 -1.23848 3.53734 PRESSAVG: 309400 66.645 -57.1976 16.981 -0.535119 -174.978 17.374 73.8937 -1.04446 -44.2309 GPRESSAVG: 309400 66.0758 -54.3476 18.1185 -11.0307 -179.053 10.934 72.6811 -7.06915 -39.5647 TIMING: 309400 CPU: 937.893, 0.00296323/step Wall: 937.893, 0.00296323/step, 0.156886 hours remaining, 207.671875 MB of memory in use. ENERGY: 309400 749.5476 2105.3587 1976.4042 102.4345 -206237.0284 17969.3153 108.5294 0.0000 34316.7161 -148908.7227 299.6964 -183225.4387 -148817.0434 298.6661 12.0741 45.1029 556558.3159 -50.8547 -50.8473 PRESSURE: 309440 335.001 -44.3057 111.641 -21.2231 162.21 310.821 -27.6922 230.432 214.685 GPRESSURE: 309440 337.993 -33.7425 93.1721 2.44987 182.736 316.189 -16.9346 257.119 276.12 PRESSAVG: 309440 86.1845 -42.0335 17.8228 4.30392 20.6766 108.518 -54.542 65.0068 -54.3565 GPRESSAVG: 309440 92.2195 -35.9378 21.4415 0.624717 23.1997 110.728 -59.074 72.3954 -62.3462 TIMING: 309440 CPU: 938.01, 0.00292451/step Wall: 938.01, 0.00292451/step, 0.154804 hours remaining, 207.671875 MB of memory in use. ENERGY: 309440 728.8392 2074.7284 1990.0384 108.8814 -206593.8955 18120.5056 112.0760 0.0000 34448.7561 -149010.0705 300.8496 -183458.8266 -148911.4098 300.2848 237.2986 265.6162 555996.8794 17.5015 17.6910 PRESSURE: 309480 73.9648 4.70542 54.3047 -26.8712 -404.685 102.126 -109.495 46.1207 -171.165 GPRESSURE: 309480 99.2687 -83.5032 128.104 -19.0949 -326.326 106.857 -208.35 55.9172 -167.38 PRESSAVG: 309480 53.9797 87.0136 134.797 79.9012 26.9091 227.302 -31.4356 155.065 -78.9859 GPRESSAVG: 309480 52.5648 81.1764 124.406 81.437 22.3392 224.472 -25.8373 148.451 -72.7768 TIMING: 309480 CPU: 938.126, 0.0029166/step Wall: 938.126, 0.0029166/step, 0.154353 hours remaining, 207.671875 MB of memory in use. ENERGY: 309480 751.7085 2060.9843 1983.2059 125.9866 -205863.7474 17573.5998 107.0456 0.0000 34167.1604 -149094.0561 298.3903 -183261.2166 -148988.3556 299.7223 -167.2948 -131.4790 557854.5959 0.6343 0.7091 PRESSURE: 309520 115.18 6.0048 56.9595 -16.0335 -57.8546 110.433 -73.9952 65.7803 198.336 GPRESSURE: 309520 176.434 -9.00476 -17.6071 -57.4716 -8.94666 150.863 -87.9439 106.745 197.604 PRESSAVG: 309520 164.45 62.1921 95.9907 25.4114 -77.8587 112.732 -60.3112 57.4874 -120.633 GPRESSAVG: 309520 160.628 56.8334 105.505 28.1955 -72.7735 116.133 -63.3696 52.4161 -122.987 TIMING: 309520 CPU: 938.245, 0.00296489/step Wall: 938.245, 0.00296489/step, 0.156875 hours remaining, 207.671875 MB of memory in use. ENERGY: 309520 739.9448 2119.4730 1971.4589 121.4853 -206333.5003 17801.9699 107.8698 0.0000 34416.5790 -149054.7196 300.5685 -183471.2986 -148959.2334 299.8951 85.2205 121.6971 555712.1955 -11.3475 -11.7106 PRESSURE: 309560 74.7552 -105.995 -142.455 -63.4884 113.956 -28.4538 -98.5761 50.439 -53.0022 GPRESSURE: 309560 77.8516 -63.6834 -107.373 -69.2024 134.563 53.4287 -117.293 40.0393 17.5675 PRESSAVG: 309560 115.386 -43.7345 -22.5019 -39.144 -71.5591 -14.6343 -71.5354 20.0542 -23.7754 GPRESSAVG: 309560 119.827 -37.8995 -31.059 -43.3461 -75.4408 -17.9227 -73.422 29.7083 -24.1422 TIMING: 309560 CPU: 938.362, 0.00293249/step Wall: 938.362, 0.00293249/step, 0.155129 hours remaining, 207.671875 MB of memory in use. ENERGY: 309560 748.8928 2071.0577 1965.9414 112.8012 -206058.1141 17718.2289 111.6203 0.0000 34217.7104 -149111.8614 298.8318 -183329.5718 -149018.0768 299.1515 45.2364 76.6606 555100.6211 6.6839 6.7480 PRESSURE: 309600 312.64 -131.439 -76.4679 -80.9208 -175.016 -96.8954 50.8099 -33.8781 111.194 GPRESSURE: 309600 335.404 -95.6108 -180.094 -55.9145 -103.619 -125.436 59.5994 34.0115 130.039 PRESSAVG: 309600 73.7612 -194.767 -142.388 -149.254 12.4602 -23.8729 -45.4813 50.3581 -113.171 GPRESSAVG: 309600 72.3462 -190.253 -138.52 -151.105 13.4067 -31.7619 -43.7547 53.0545 -112.218 TIMING: 309600 CPU: 938.478, 0.002889/step Wall: 938.478, 0.002889/step, 0.152796 hours remaining, 207.671875 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: 309600 760.7879 2076.0091 1994.2599 109.9168 -206161.6809 17922.6420 118.3766 0.0000 34011.6897 -149167.9989 297.0325 -183179.6886 -149065.7412 298.3923 82.9390 120.6082 554957.4722 -8.9831 -8.8219 PRESSURE: 309640 211.553 80.6661 -198.052 105.023 -35.4689 -113.348 -25.8506 -145.334 211.997 GPRESSURE: 309640 263.801 63.1682 -170.266 105.122 -21.0779 -120.856 -67.6359 -145.15 233.274 PRESSAVG: 309640 116.964 -39.356 -200.293 5.58821 -125.408 -78.6351 -29.1583 -58.858 -12.2115 GPRESSAVG: 309640 114.004 -39.8368 -195.983 5.49308 -126.43 -67.1523 -30.6752 -65.5197 -7.84571 TIMING: 309640 CPU: 938.595, 0.00292279/step Wall: 938.595, 0.00292279/step, 0.154551 hours remaining, 207.671875 MB of memory in use. ENERGY: 309640 715.7732 2068.6397 2008.1433 114.6305 -206256.9118 17854.5050 121.8552 0.0000 34182.2583 -149191.1068 298.5222 -183373.3651 -149093.8992 297.6997 129.3603 158.6657 554504.7459 -6.8852 -6.7570 PRESSURE: 309680 -217.665 -28.7088 -74.5614 -27.588 -159.106 145.438 38.1888 96.1348 -55.7226 GPRESSURE: 309680 -158.584 40.3184 -104.215 -33.4929 -126.737 175.354 67.3122 81.0886 -43.8517 PRESSAVG: 309680 11.121 -12.5811 -67.5864 -1.26682 -44.1498 14.2756 63.3317 -28.8574 82.3058 GPRESSAVG: 309680 16.915 -17.5796 -65.1146 -1.18277 -43.1264 6.2793 55.4024 -19.3393 75.6657 TIMING: 309680 CPU: 938.711, 0.00291502/step Wall: 938.711, 0.00291502/step, 0.154107 hours remaining, 207.671875 MB of memory in use. ENERGY: 309680 769.6360 2064.8076 1993.8421 106.6978 -206246.3611 17641.7211 114.7650 0.0000 34428.6846 -149126.2070 300.6743 -183554.8916 -149039.9208 299.1525 -144.1645 -109.7242 555260.8990 16.4257 16.4848 PRESSURE: 309720 -61.529 62.4864 32.113 52.7606 -37.7386 -17.1477 55.4683 -73.7636 -46.4856 GPRESSURE: 309720 -73.0101 -31.7323 77.8593 94.0402 19.8192 58.1167 93.103 -6.01133 -1.90012 PRESSAVG: 309720 -121.397 51.6768 -130.989 25.839 130.339 72.2198 -69.4845 20.747 48.8027 GPRESSAVG: 309720 -131.608 48.7759 -136.974 28.3877 135.299 79.24 -60.2738 10.9018 54.1303 TIMING: 309720 CPU: 938.828, 0.00291341/step Wall: 938.828, 0.00291341/step, 0.15399 hours remaining, 207.671875 MB of memory in use. ENERGY: 309720 744.6548 2068.6267 1980.5773 103.0480 -206347.6154 17943.4302 111.2491 0.0000 34287.1844 -149108.8448 299.4385 -183396.0292 -149007.8623 299.8486 -48.5844 -18.3637 555673.9366 19.2480 19.2740 PRESSURE: 309760 215.851 47.872 -26.2086 37.1727 -53.8795 137.719 -66.8229 13.4759 -40.0172 GPRESSURE: 309760 239.666 96.5029 -28.0965 7.92672 -8.31846 150.864 -66.8739 -31.835 -5.94693 PRESSAVG: 309760 168.178 -0.322495 158.745 -2.57698 12.1392 138.773 131.574 55.8849 2.22931 GPRESSAVG: 309760 170.606 10.218 162.601 -5.82894 9.83965 133.462 129.993 66.5841 1.88505 TIMING: 309760 CPU: 938.944, 0.00290942/step Wall: 938.944, 0.00290942/step, 0.153747 hours remaining, 207.671875 MB of memory in use. ENERGY: 309760 734.8671 2114.1809 1988.5957 120.1142 -206410.8794 17891.1499 114.3538 0.0000 34376.0597 -149071.5580 300.2147 -183447.6177 -148969.4021 299.4295 40.6513 75.1335 555445.9627 60.8490 60.7768 PRESSURE: 309800 -243.239 -93.2632 -88.1161 -104.851 -206.323 289.65 -125.757 97.02 -224.426 GPRESSURE: 309800 -187.47 -149.755 1.70079 -104.032 -149.158 314.1 -174.046 44.039 -233.106 PRESSAVG: 309800 -77.4416 40.7123 -55.2033 29.223 -89.0039 199.721 -79.2991 22.5446 106.343 GPRESSAVG: 309800 -74.7431 31.4142 -56.3164 37.0355 -92.5951 202.809 -79.9739 23.6523 108.136 TIMING: 309800 CPU: 939.06, 0.00289968/step Wall: 939.06, 0.00289969/step, 0.1532 hours remaining, 207.671875 MB of memory in use. ENERGY: 309800 772.2452 2126.7599 1967.3992 114.2790 -206024.1885 17651.6235 112.6326 0.0000 34206.9654 -149072.2837 298.7379 -183279.2491 -148973.1048 299.3414 -224.6628 -189.9112 556203.8242 -20.0341 -19.7340 PRESSURE: 309840 -232.332 -96.4259 -48.366 -84.9833 -256.498 -8.71602 -58.0342 -52.25 -24.5902 GPRESSURE: 309840 -214.733 -84.1294 -72.6418 -58.8668 -239.005 -68.3855 -12.2611 5.76288 46.5497 PRESSAVG: 309840 23.8794 -54.2045 -7.22917 -66.8571 -68.0511 -5.0921 -36.1198 -129.314 169.679 GPRESSAVG: 309840 15.2279 -49.7208 -7.45554 -77.6121 -60.2446 -3.14752 -37.1643 -142.899 170.621 TIMING: 309840 CPU: 939.177, 0.00291148/step Wall: 939.177, 0.00291148/step, 0.153791 hours remaining, 207.671875 MB of memory in use. ENERGY: 309840 759.4839 2039.3088 1979.3170 125.0130 -206042.5709 17698.1802 106.9291 0.0000 34254.3573 -149079.9817 299.1518 -183334.3390 -148976.4013 300.0654 -171.1401 -135.7296 556520.8193 41.8359 41.8680 PRESSURE: 309880 187.404 -169.552 -71.7418 -192.162 21.2647 -137.064 -67.4848 9.27385 175.229 GPRESSURE: 309880 245.277 -148.045 -168.433 -207.812 33.3041 -155.526 13.4877 55.1322 195.184 PRESSAVG: 309880 0.0929688 25.2676 35.7224 24.5836 -10.3333 -46.9537 36.8393 19.1257 7.1803 GPRESSAVG: 309880 8.01921 23.4736 26.6765 32.747 -12.7511 -58.6651 40.1491 31.8935 3.16691 TIMING: 309880 CPU: 939.294, 0.0029272/step Wall: 939.294, 0.0029272/step, 0.154589 hours remaining, 207.671875 MB of memory in use. ENERGY: 309880 730.0764 2058.9089 1991.5329 118.5679 -206129.8966 18044.5678 110.9821 0.0000 33995.6638 -149079.5967 296.8926 -183075.2605 -148988.1373 298.4630 127.9659 157.9215 555378.9627 -1.0200 -0.5217 PRESSURE: 309920 -90.9072 36.0728 115.822 44.5711 -21.3163 112.426 36.0236 292.458 -139.75 GPRESSURE: 309920 -17.6451 -4.10616 185.747 79.0094 -3.85014 86.5146 36.9262 302.278 -108.867 PRESSAVG: 309920 49.473 -85.0281 -12.8937 -91.1023 -6.9095 -140.385 -52.6868 21.244 69.2146 GPRESSAVG: 309920 49.4792 -94.5766 -3.86368 -98.3926 -7.53634 -133.781 -59.7236 3.35391 69.9685 TIMING: 309920 CPU: 939.41, 0.00290677/step Wall: 939.41, 0.00290677/step, 0.153478 hours remaining, 207.671875 MB of memory in use. ENERGY: 309920 770.0998 2040.2974 1976.7396 116.8862 -206129.5458 17806.0471 112.8985 0.0000 34284.8715 -149021.7057 299.4183 -183306.5772 -148918.5726 299.2240 -83.9911 -43.4542 555365.5585 37.2594 37.3038 PRESSURE: 309960 202.89 -302.997 86.8219 -286.84 69.4485 -203.301 -65.7558 -99.3319 -74.8594 GPRESSURE: 309960 193.457 -233.21 58.7502 -323.331 123.852 -134.162 -27.5241 -105.644 -21.6885 PRESSAVG: 309960 44.98 -87.1199 149.115 -81.2566 -23.577 -174.445 38.2727 -17.6908 -121.066 GPRESSAVG: 309960 48.6759 -76.308 148.222 -75.6366 -22.9454 -167.178 44.6337 -11.3241 -124.536 TIMING: 309960 CPU: 939.527, 0.00291819/step Wall: 939.527, 0.00291819/step, 0.154048 hours remaining, 207.671875 MB of memory in use. ENERGY: 309960 728.4835 2061.2344 1986.8160 128.1569 -205872.7358 17726.2101 110.5224 0.0000 34084.4520 -149046.8604 297.6680 -183131.3125 -148957.8248 298.8362 65.8265 98.5403 554998.3949 -33.2211 -32.9353 PRESSURE: 310000 7.42722 -81.8957 219.184 -59.7034 159.188 -138.054 31.4251 -74.4683 -320.466 GPRESSURE: 310000 27.7912 -52.5503 242.84 -91.329 172.725 -93.6712 29.8214 -152.881 -255.686 PRESSAVG: 310000 80.7696 -55.1579 162.467 -32.6799 66.8775 -162.493 -10.5162 -89.5267 -35.2862 GPRESSAVG: 310000 76.884 -61.5213 173.283 -30.1383 63.3197 -162.785 -13.155 -91.9588 -27.756 TIMING: 310000 CPU: 939.646, 0.00298935/step Wall: 939.646, 0.00298935/step, 0.157772 hours remaining, 207.671875 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: 310000 689.5078 2081.8077 1979.7126 122.5151 -205871.6544 17584.2095 107.1395 0.0000 34361.7540 -148945.0083 300.0897 -183306.7623 -148847.4010 298.8086 -51.2837 -18.3898 555101.8081 37.4536 37.4826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 310040 99.6605 -90.3211 -101.309 -78.2127 -88.7286 -134.845 -262.537 -135.158 -260.503 GPRESSURE: 310040 93.1794 -77.7406 -22.6025 4.9017 -53.8406 -45.5027 -312.472 -156.995 -198.663 PRESSAVG: 310040 90.0776 -107.318 154.62 -79.8769 60.1696 -100.959 -32.0671 -66.7151 -68.5764 GPRESSAVG: 310040 89.909 -108.476 147.604 -80.3867 66.6034 -103.86 -32.6347 -53.8992 -74.2886 TIMING: 310040 CPU: 940.085, 0.0109578/step Wall: 940.085, 0.0109578/step, 0.578206 hours remaining, 207.796875 MB of memory in use. ENERGY: 310040 728.7145 2082.2870 1969.7660 123.1514 -205603.0612 17453.2778 121.7589 0.0000 34170.5601 -148953.5454 298.4200 -183124.1055 -148853.1336 299.0780 -83.1904 -53.1080 555275.6549 27.2236 27.4079 PRESSURE: 310080 -112.614 -38.5795 92.9386 -37.2878 118.361 98.851 -3.14693 88.7623 146.83 GPRESSURE: 310080 10.4736 -54.4575 155.269 -38.0539 63.3704 134.101 -61.5652 24.3249 173.64 PRESSAVG: 310080 -75.6075 55.2604 131.027 52.1667 3.54672 -34.5146 -5.88448 -34.9828 21.121 GPRESSAVG: 310080 -69.7738 61.1858 139.1 45.5178 -4.86054 -33.4836 -15.2399 -38.3534 21.3026 TIMING: 310080 CPU: 940.202, 0.00293883/step Wall: 940.202, 0.00293883/step, 0.155039 hours remaining, 207.796875 MB of memory in use. ENERGY: 310080 730.3915 2061.5398 1984.1203 114.6636 -205860.6002 17742.1007 116.9218 0.0000 34245.7950 -148865.0675 299.0770 -183110.8625 -148769.7803 299.0896 50.8589 82.4947 555858.5616 -16.9799 -17.7772 PRESSURE: 310120 -11.0339 3.98055 -111.307 -10.6116 10.6409 180.787 -7.52596 249.91 -87.7437 GPRESSURE: 310120 -22.8373 43.2048 -260.803 48.5754 99.7448 186.037 158.943 218.385 -73.4068 PRESSAVG: 310120 34.6069 -146.27 -34.837 -151.997 -17.2012 131.176 -40.0421 146.108 52.0925 GPRESSAVG: 310120 26.0653 -130.903 -45.9003 -154.846 -13.7996 130.574 -33.8403 148.971 56.9927 TIMING: 310120 CPU: 940.321, 0.0029583/step Wall: 940.321, 0.0029583/step, 0.156034 hours remaining, 207.796875 MB of memory in use. ENERGY: 310120 756.0589 2071.6656 1982.7217 114.2552 -205923.9421 17769.8159 111.9963 0.0000 34149.2946 -148968.1338 298.2343 -183117.4284 -148867.1891 299.3171 -29.3789 1.1669 555618.1661 23.1661 23.0861 PRESSURE: 310160 -162.728 -180.153 -217.381 -170.169 -51.0397 -94.9949 -8.17537 -47.0137 65.647 GPRESSURE: 310160 -111.461 -189.386 -259.652 -87.7861 9.88244 -27.4092 38.842 -146.767 59.2704 PRESSAVG: 310160 -86.2634 -144.405 -206.263 -153.2 125.074 -11.3538 -35.4922 52.3611 -6.50378 GPRESSAVG: 310160 -83.607 -145.788 -201.428 -151.501 124.182 -2.93386 -35.6184 36.5156 -8.75554 TIMING: 310160 CPU: 940.438, 0.0029235/step Wall: 940.438, 0.0029235/step, 0.154166 hours remaining, 207.796875 MB of memory in use. ENERGY: 310160 742.1543 2087.1175 1970.4724 119.0548 -206018.4073 17710.7535 115.4656 0.0000 34295.4746 -148977.9147 299.5109 -183273.3893 -148878.4560 298.9239 -49.3736 -14.1028 556232.0706 10.7690 10.6065 PRESSURE: 310200 -225.055 -283.622 -187.959 -254.18 -185.772 57.3463 44.1561 86.3547 -252.985 GPRESSURE: 310200 -206.463 -336.223 -294.114 -144.698 -167.574 126.433 118.626 145.732 -180.84 PRESSAVG: 310200 8.79622 -155.84 -257.587 -131.187 -21.4402 9.92302 -31.5517 41.392 -2.12014 GPRESSAVG: 310200 8.00098 -166.603 -268.228 -130.691 -19.66 -2.71647 -27.2621 55.6757 -2.40564 TIMING: 310200 CPU: 940.556, 0.00296892/step Wall: 940.556, 0.00296893/step, 0.156528 hours remaining, 207.796875 MB of memory in use. ENERGY: 310200 722.5098 2046.4872 1988.1497 129.2088 -205557.2275 17323.1121 113.4178 0.0000 34184.2811 -149050.0610 298.5398 -183234.3422 -148952.8600 299.9419 -221.2704 -184.9592 557489.9250 -4.9214 -4.6882 PRESSURE: 310240 -117.736 112.483 -199.56 125.987 47.3886 24.6896 -45.3432 51.606 -110.673 GPRESSURE: 310240 -58.9511 111.978 -298.585 154.463 77.2643 -46.9669 -67.8919 132.907 -113.485 PRESSAVG: 310240 -154.438 -47.8187 -289.565 -30.4348 90.0232 25.3721 -73.4481 42.0228 31.101 GPRESSAVG: 310240 -154.789 -44.4545 -278.309 -27.0957 94.208 26.9031 -75.8502 34.8701 29.1791 TIMING: 310240 CPU: 940.676, 0.00298425/step Wall: 940.676, 0.00298425/step, 0.157303 hours remaining, 207.796875 MB of memory in use. ENERGY: 310240 722.5265 2013.8094 1989.2272 125.4538 -205844.3061 17643.3614 115.9699 0.0000 34221.4531 -149012.5048 298.8645 -183233.9578 -148915.9269 299.3301 -60.3401 -31.7239 556695.1408 -11.1047 -10.4673 PRESSURE: 310280 5.75539 71.7737 -107.147 80.3104 47.2539 58.7278 -128.537 105.407 6.14132 GPRESSURE: 310280 44.8724 14.579 -139.656 170.509 56.3343 50.1372 -101.417 12.1152 49.7912 PRESSAVG: 310280 -29.5217 42.1631 -170.595 50.0665 -37.711 13.9834 -117.042 62.07 57.1428 GPRESSAVG: 310280 -24.0277 39.77 -175.008 46.707 -41.947 17.7487 -120.698 60.4232 57.4209 TIMING: 310280 CPU: 940.793, 0.00293851/step Wall: 940.793, 0.00293851/step, 0.154859 hours remaining, 207.796875 MB of memory in use. ENERGY: 310280 754.0870 2019.1117 2002.4421 105.0296 -206081.1307 17743.7498 110.9059 0.0000 34387.3861 -148958.4184 300.3136 -183345.8046 -148871.9509 298.7468 19.7169 50.3326 556652.2510 -3.3633 -2.8513 PRESSURE: 310320 83.9051 -44.9014 230.338 95.5095 -160.67 69.2745 149.616 116.852 118.349 GPRESSURE: 310320 101.202 -77.8785 199.008 100.809 -64.7644 17.6927 142.643 141.524 98.7916 PRESSAVG: 310320 -133.527 -66.1049 74.7169 6.72618 111.733 57.7099 13.9689 106.58 69.2053 GPRESSAVG: 310320 -138.679 -71.8234 74.1811 13.6896 117.772 55.8419 19.6097 106.028 69.6454 TIMING: 310320 CPU: 940.913, 0.00298327/step Wall: 940.913, 0.00298327/step, 0.157185 hours remaining, 207.796875 MB of memory in use. ENERGY: 310320 708.6923 2060.4211 1990.7064 111.9003 -206170.3679 17945.8976 111.0261 0.0000 34260.4384 -148981.2859 299.2049 -183241.7242 -148880.4930 299.4046 13.8613 45.0765 558222.7853 15.8038 16.2461 PRESSURE: 310360 -237.063 -63.5481 -26.107 118.106 -133.717 76.8763 -143.817 50.3355 -489.194 GPRESSURE: 310360 -237.361 -19.8365 27.4508 87.3401 -149.154 45.8286 -179.781 6.14893 -375.566 PRESSAVG: 310360 118.453 -91.6229 71.8044 81.6769 -68.8193 64.4261 -29.5789 78.7336 9.87945 GPRESSAVG: 310360 123.691 -84.8197 67.8641 78.1208 -75.1577 60.315 -40.8873 86.8624 10.4414 TIMING: 310360 CPU: 941.033, 0.00300637/step Wall: 941.033, 0.00300637/step, 0.158369 hours remaining, 207.796875 MB of memory in use. ENERGY: 310360 761.1302 2076.2926 1992.2598 117.2030 -205782.2684 17588.9157 111.2110 0.0000 34132.9250 -149002.3310 298.0913 -183135.2560 -148908.3820 299.1444 -286.6580 -254.0269 559625.7916 19.8378 19.6583 PRESSURE: 310400 48.1702 -307.238 86.3 -152.291 -307.916 107.608 -105.329 -36.9556 -240.969 GPRESSURE: 310400 78.7891 -284.507 81.6581 -196.545 -267.284 103.207 -28.9278 -45.0708 -204.44 PRESSAVG: 310400 83.9187 -58.7248 33.1437 119.241 10.1166 132.687 -107.057 50.3332 -115.124 GPRESSAVG: 310400 82.7095 -54.5005 43.6356 116.441 10.7792 125.392 -98.5183 56.7777 -117.306 TIMING: 310400 CPU: 941.151, 0.00295445/step Wall: 941.151, 0.00295445/step, 0.155601 hours remaining, 207.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310400 747.0460 2065.4668 1993.2231 106.9288 -206036.1669 17701.6683 112.6776 0.0000 34336.9469 -148972.2095 299.8731 -183309.1564 -148874.8036 299.5022 -166.9050 -130.9782 559168.8893 -7.0297 -7.9391 PRESSURE: 310440 -28.9387 125.427 182.96 209.042 119.257 159.597 -62.5578 -31.4642 -149.89 GPRESSURE: 310440 -20.3624 53.9818 158.502 274.603 129.373 220.023 -44.7703 -51.6153 -72.5841 PRESSAVG: 310440 -50.4851 -71.198 148.436 49.7881 -37.2152 172.502 -83.4313 -7.58247 -34.8969 GPRESSAVG: 310440 -55.1018 -75.2993 143.942 44.6444 -37.9166 176.342 -82.2962 -6.88315 -29.8487 TIMING: 310440 CPU: 941.269, 0.00294555/step Wall: 941.269, 0.00294555/step, 0.155099 hours remaining, 207.796875 MB of memory in use. ENERGY: 310440 712.2546 2097.4068 2010.0415 112.2156 -206087.5465 17872.1515 112.7969 0.0000 34273.9761 -148896.7035 299.3232 -183170.6796 -148799.7924 299.0465 -19.8573 12.1420 558960.5120 -40.8657 -40.9557 PRESSURE: 310480 -177.436 157.558 90.8264 165.603 -196.778 335.862 -91.8122 157.917 -220.348 GPRESSURE: 310480 -105.314 114.405 38.6361 207.409 -133.192 302.847 -62.2535 96.6181 -251.985 PRESSAVG: 310480 43.3796 38.2915 226.005 86.1391 -8.60584 156.984 -1.71147 -16.9977 -112.129 GPRESSAVG: 310480 45.6793 33.0883 235.42 92.554 -9.64324 159.612 -8.06826 -21.1825 -113.789 TIMING: 310480 CPU: 941.385, 0.0029028/step Wall: 941.385, 0.0029028/step, 0.152816 hours remaining, 207.796875 MB of memory in use. ENERGY: 310480 728.4885 2068.7956 1997.9698 108.4064 -205729.5560 17572.9735 108.8732 0.0000 34212.1969 -148931.8520 298.7836 -183144.0489 -148834.7824 299.3481 -198.1871 -163.4971 560022.3699 -25.7852 -25.9176 PRESSURE: 310520 117.426 -19.8164 252.24 -53.5442 5.54291 -18.0777 93.8388 -105.567 -221.678 GPRESSURE: 310520 137.289 -11.885 233.42 21.6778 66.0876 39.7934 74.4442 -190.365 -199.358 PRESSAVG: 310520 162.446 28.308 179.024 5.07051 -40.4476 90.3366 2.18188 -54.0899 -144.254 GPRESSAVG: 310520 165.097 34.8457 168.981 7.71922 -39.8599 87.8193 8.21299 -53.3421 -146.644 TIMING: 310520 CPU: 941.502, 0.00292866/step Wall: 941.502, 0.00292866/step, 0.154145 hours remaining, 207.796875 MB of memory in use. ENERGY: 310520 757.9822 2057.9368 1979.9553 120.9362 -206139.2828 17987.2101 104.9249 0.0000 34203.8216 -148926.5159 298.7105 -183130.3375 -148836.3496 298.1900 -32.9029 1.3398 559861.0222 -7.4183 -7.1358 PRESSURE: 310560 -290.839 -146.18 99.5526 -132.502 -107.059 -32.1104 61.6529 -50.9108 -52.332 GPRESSURE: 310560 -261.555 -138.293 1.20202 -168.925 -67.5048 -29.1175 77.2635 -62.4965 -25.682 PRESSAVG: 310560 -0.184975 -2.98197 182.438 -10.1279 -23.9999 21.0898 80.5122 -28.9709 49.371 GPRESSAVG: 310560 -3.27363 -0.228039 180.317 -9.90334 -19.7233 35.6009 82.5187 -35.1823 47.7904 TIMING: 310560 CPU: 941.618, 0.00290842/step Wall: 941.618, 0.00290841/step, 0.153047 hours remaining, 207.796875 MB of memory in use. ENERGY: 310560 732.8216 2114.9402 1974.9638 114.4100 -205833.6111 17664.4741 112.0818 0.0000 34298.1415 -148821.7781 299.5342 -183119.9196 -148719.1269 299.7531 -150.0769 -118.2472 559866.2649 8.3954 8.2645 PRESSURE: 310600 83.3708 -82.5275 -128.486 -39.3459 -253.016 -226.644 -4.79467 -160.334 10.8042 GPRESSURE: 310600 130.006 -82.6518 -138.087 -38.4496 -229.318 -326.521 -19.5906 -94.5051 44.5319 PRESSAVG: 310600 77.4722 -90.1397 -98.3041 -62.5504 -151.092 -69.7076 -55.8797 -35.6692 67.0985 GPRESSAVG: 310600 83.2263 -95.4397 -93.9249 -58.5985 -157.472 -83.8314 -61.5615 -33.0296 67.066 TIMING: 310600 CPU: 941.737, 0.00296754/step Wall: 941.737, 0.00296754/step, 0.156126 hours remaining, 207.796875 MB of memory in use. ENERGY: 310600 719.7985 2089.1236 1988.2197 112.6718 -205940.4162 17863.0458 112.2648 0.0000 34233.1508 -148822.1411 298.9666 -183055.2920 -148724.9965 299.4894 -52.9471 -18.2598 558916.6050 -2.1736 -2.3932 PRESSURE: 310640 -188.995 18.1799 -118.486 57.4929 -310.846 150.462 49.173 192.329 -10.472 GPRESSURE: 310640 -202.122 11.3899 -188.615 126.818 -275.501 144.858 42.6825 200.849 74.129 PRESSAVG: 310640 -35.5818 54.2845 -79.9171 102.582 -113.075 -36.1128 83.048 19.2078 170.416 GPRESSAVG: 310640 -40.3589 57.3189 -73.543 92.9571 -114.961 -31.9468 84.2929 16.6767 174.586 TIMING: 310640 CPU: 941.854, 0.0029119/step Wall: 941.854, 0.0029119/step, 0.153166 hours remaining, 207.796875 MB of memory in use. ENERGY: 310640 753.2283 2055.5683 1987.0716 107.1227 -205819.8723 17704.1316 119.2511 0.0000 34206.3714 -148887.1273 298.7327 -183093.4987 -148791.7086 299.1106 -170.1044 -134.4982 558570.8899 7.2531 6.4219 PRESSURE: 310680 -118.056 -21.167 -245.923 -20.7838 -66.576 109 -124.206 68.7543 157.835 GPRESSURE: 310680 -10.9917 16.1709 -228.831 -110.555 -89.9392 74.0766 -161.469 11.9543 166.272 PRESSAVG: 310680 -77.3318 -22.0978 -138.562 6.26422 -42.5868 29.1356 10.6018 38.2581 53.4854 GPRESSAVG: 310680 -77.968 -22.5536 -144.037 19.3526 -40.4958 33.1326 4.52074 45.1285 51.6997 TIMING: 310680 CPU: 941.969, 0.00289258/step Wall: 941.969, 0.00289258/step, 0.152117 hours remaining, 207.796875 MB of memory in use. ENERGY: 310680 735.0351 2088.8532 1969.5786 118.5638 -206072.5603 17854.5132 113.6825 0.0000 34295.2883 -148897.0457 299.5093 -183192.3339 -148800.0789 300.0484 -8.9322 21.7804 557517.4071 -22.1444 -22.2547 PRESSURE: 310720 55.4968 44.6937 -150.255 21.5835 279.257 62.6452 -54.8472 41.3798 -295.729 GPRESSURE: 310720 95.9074 1.93844 -190.482 -23.4867 259.662 -35.044 19.6617 80.4384 -224.736 PRESSAVG: 310720 -98.1917 3.67088 -281.471 -26.6499 8.34379 119.874 -176.907 81.9941 10.3593 GPRESSAVG: 310720 -98.2419 -8.57422 -287.379 -33.0514 9.9678 106.737 -167.749 80.3425 10.2292 TIMING: 310720 CPU: 942.086, 0.00290964/step Wall: 942.086, 0.00290964/step, 0.152983 hours remaining, 207.796875 MB of memory in use. ENERGY: 310720 738.2170 2123.2077 1982.3294 114.5515 -206161.0151 17944.0465 110.3623 0.0000 34184.3368 -148963.9638 298.5403 -183148.3006 -148870.2022 299.0077 13.0084 43.6112 557397.2816 -26.4962 -26.0150 PRESSURE: 310760 -220.225 34.4569 -46.836 67.2638 343.447 -73.3061 0.0867784 -81.6227 -107.442 GPRESSURE: 310760 -148.56 -1.06413 -63.3541 21.3014 359.625 -60.9876 87.1195 -78.677 -91.8328 PRESSAVG: 310760 38.0596 68.4273 -30.939 73.2426 228.929 37.3458 31.299 19.8413 -180.547 GPRESSAVG: 310760 39.0134 79.8891 -26.6792 67.544 231.436 55.3241 27.4184 12.6239 -183.68 TIMING: 310760 CPU: 942.202, 0.00291026/step Wall: 942.202, 0.00291026/step, 0.152983 hours remaining, 207.796875 MB of memory in use. ENERGY: 310760 804.7391 2063.9525 1997.7527 124.8925 -206099.4746 17910.4043 114.7938 0.0000 34079.7206 -149003.2190 297.6267 -183082.9396 -148907.6083 299.0245 5.2601 39.7440 557541.2638 28.8139 28.9231 PRESSURE: 310800 217.668 -160.43 17.3667 -129.2 -17.2729 -96.2565 -12.1918 -98.4127 130.177 GPRESSURE: 310800 222.811 -148.644 -11.842 -167.915 65.4517 -75.7553 -13.3128 -117.778 141.565 PRESSAVG: 310800 -85.4184 -83.9816 -75.8841 -51.3234 169.404 7.67722 -70.4097 -0.260955 5.16114 GPRESSAVG: 310800 -84.9562 -91.2855 -80.3529 -46.897 169.973 1.58808 -66.4561 -5.33577 5.37181 TIMING: 310800 CPU: 942.318, 0.0029037/step Wall: 942.318, 0.0029037/step, 0.152606 hours remaining, 207.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310800 707.9389 2122.5362 1983.9061 112.0909 -206139.1563 18018.0492 107.7201 0.0000 34071.8256 -149015.0893 297.5577 -183086.9149 -148915.0061 298.5985 110.1906 143.2756 557008.7516 29.7156 30.1297 PRESSURE: 310840 -59.8188 78.7288 42.7252 93.4477 -88.3517 -5.66221 4.61864 23.0063 -10.9609 GPRESSURE: 310840 -5.68817 73.9358 48.7411 18.6283 -55.7426 47.2898 -51.8458 -15.6834 -12.3881 PRESSAVG: 310840 19.0955 -9.33626 86.3194 9.79501 -59.8526 -26.4378 47.3976 -8.18114 79.0528 GPRESSAVG: 310840 25.7953 -9.16554 88.0335 16.7788 -61.8957 -26.9506 42.0849 1.83186 73.0301 TIMING: 310840 CPU: 942.435, 0.00292284/step Wall: 942.435, 0.00292284/step, 0.153579 hours remaining, 207.796875 MB of memory in use. ENERGY: 310840 720.5507 2077.0325 1981.8049 117.1293 -206101.0366 17706.5346 115.1431 0.0000 34302.5432 -149080.2982 299.5726 -183382.8414 -148980.2175 299.2119 -53.0438 -24.6063 556899.3621 12.7652 12.3099 PRESSURE: 310880 -130.001 54.986 20.2881 51.0301 -239.824 -145.123 100.344 -14.1761 82.671 GPRESSURE: 310880 -86.8563 32.6618 -14.7838 85.8812 -140.586 -110.576 77.4138 -47.5263 43.1432 PRESSAVG: 310880 70.3297 -40.544 -58.1737 -36.479 -7.56453 -48.0653 -44.6098 31.3379 -7.46682 GPRESSAVG: 310880 67.3651 -31.8608 -55.5736 -44.0795 -8.00168 -52.7857 -46.1842 24.2682 -3.21109 TIMING: 310880 CPU: 942.553, 0.0029424/step Wall: 942.553, 0.0029424/step, 0.154574 hours remaining, 207.796875 MB of memory in use. ENERGY: 310880 733.1831 2085.6564 1964.0190 117.0315 -206040.7849 17592.6082 120.4627 0.0000 34340.7435 -149087.0805 299.9063 -183427.8241 -148989.8831 298.9291 -95.7181 -61.4332 557309.3184 18.4328 18.7174 PRESSURE: 310920 -222.154 -34.2935 -94.9979 -14.0575 -11.5779 -121.758 59.1408 90.7511 -169.981 GPRESSURE: 310920 -178.513 -50.2646 -21.1339 25.6175 5.01753 -141.675 104.536 90.9374 -136.381 PRESSAVG: 310920 -103.391 -0.235052 -111.389 6.77891 -0.888949 -135.155 12.3297 38.5893 74.9529 GPRESSAVG: 310920 -105.201 1.30031 -113.512 4.16681 -0.307361 -133.973 17.1733 47.9299 76.1285 TIMING: 310920 CPU: 942.67, 0.00294143/step Wall: 942.67, 0.00294143/step, 0.15449 hours remaining, 207.796875 MB of memory in use. ENERGY: 310920 737.6706 2108.1668 1966.3933 108.2013 -205778.5044 17593.5527 117.2914 0.0000 34128.6744 -149018.5539 298.0542 -183147.2283 -148926.3971 298.8602 -134.5712 -103.2922 557870.2945 -9.7758 -9.7933 PRESSURE: 310960 -135.28 -163.314 -79.8515 -140.195 -227.897 14.7073 38.6071 155.472 -267.544 GPRESSURE: 310960 -78.5766 -189.922 -68.6874 -35.5126 -206.889 23.6322 74.3835 178.444 -236.966 PRESSAVG: 310960 -113.925 -107.172 1.38738 -67.2047 -23.6693 -235.942 133.155 -46.5025 -36.7053 GPRESSAVG: 310960 -113.205 -117.494 3.41906 -62.8492 -25.6061 -240.737 131.197 -44.7396 -34.0136 TIMING: 310960 CPU: 942.788, 0.00292715/step Wall: 942.788, 0.00292715/step, 0.153708 hours remaining, 207.796875 MB of memory in use. ENERGY: 310960 757.6989 2050.6563 1968.3199 112.6939 -205917.8353 17757.1502 120.5698 0.0000 34176.3639 -148974.3823 298.4707 -183150.7463 -148871.4413 298.4672 -210.2402 -174.1436 557899.1587 -58.1000 -57.6083 PRESSURE: 311000 -20.9183 61.6632 -3.73728 -2.40651 -244.172 72.5391 99.5566 142.412 -36.947 GPRESSURE: 311000 20.0613 -48.187 -71.2645 -8.80099 -182.487 105 102.483 168.408 -43.5968 PRESSAVG: 311000 28.847 -118.644 -169.266 -136.454 23.2034 50.5173 -45.6542 150.36 -48.9124 GPRESSAVG: 311000 27.3004 -115.955 -154.79 -135.557 24.9744 56.7965 -57.4765 144.042 -48.9475 TIMING: 311000 CPU: 942.908, 0.00300959/step Wall: 942.908, 0.00300959/step, 0.158003 hours remaining, 207.796875 MB of memory in use. ENERGY: 311000 737.1223 2031.2371 1967.5565 116.5561 -206153.8048 17882.7014 117.8843 0.0000 34254.0092 -149046.7378 299.1488 -183300.7469 -148951.6556 298.6207 -100.6791 -68.6742 557723.9179 1.0460 1.1091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 311000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 311000 WRITING COORDINATES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 311000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311040 126.771 13.4032 -122.928 -52.4744 -148.374 82.8128 -86.8602 67.6558 62.2113 GPRESSURE: 311040 119.02 -83.5069 -64.3854 58.374 -114.572 133.611 -175.85 -7.28763 137.128 PRESSAVG: 311040 100.931 95.3042 -51.7936 12.6945 9.7733 43.2943 17.9361 71.7013 17.9587 GPRESSAVG: 311040 100.577 97.6396 -60.0422 11.7647 7.75102 38.7907 28.794 74.2282 20.0123 TIMING: 311040 CPU: 943.223, 0.00788881/step Wall: 943.223, 0.00788881/step, 0.414075 hours remaining, 207.796875 MB of memory in use. ENERGY: 311040 724.4391 2063.2321 1958.9375 120.8363 -206043.3120 17960.1451 110.9400 0.0000 34071.0461 -149033.7358 297.5509 -183104.7820 -148940.2631 297.8536 13.5360 47.1918 557587.0551 42.8877 42.7801 PRESSURE: 311080 -74.576 325.875 21.8214 246.664 123.358 103.265 -38.9889 52.4112 -63.3215 GPRESSURE: 311080 -46.4418 252.659 28.0226 220.616 191.277 107.872 -59.3436 1.13934 -83.616 PRESSAVG: 311080 37.7522 92.7334 -62.2266 15.2012 -2.48641 38.4907 -78.539 7.21564 -21.4213 GPRESSAVG: 311080 35.8627 99.2191 -76.9043 11.8616 6.00405 46.3687 -67.366 9.79159 -28.091 TIMING: 311080 CPU: 943.341, 0.0029289/step Wall: 943.341, 0.00292891/step, 0.153702 hours remaining, 207.796875 MB of memory in use. ENERGY: 311080 690.9610 2081.1554 1975.4074 119.9470 -205877.2820 17705.8639 110.8396 0.0000 34074.2077 -149118.9000 297.5785 -183193.1077 -149023.0376 297.9713 -4.8464 20.4063 557824.4694 4.6148 4.5919 PRESSURE: 311120 -88.144 63.2704 52.0136 -33.1483 204.391 -68.2439 -37.7363 -108.933 239.477 GPRESSURE: 311120 -87.989 132.157 16.3996 -14.4769 236.802 -121.512 -50.3544 -37.0822 301.857 PRESSAVG: 311120 -85.3668 160.922 61.5049 72.5145 164.087 108.927 -22.9784 67.3258 -2.42208 GPRESSAVG: 311120 -86.1485 161.001 77.2554 85.6869 159.25 115.459 -36.0423 49.7023 3.23278 TIMING: 311120 CPU: 943.456, 0.00288191/step Wall: 943.456, 0.00288191/step, 0.151204 hours remaining, 207.796875 MB of memory in use. ENERGY: 311120 747.1409 2036.0081 1977.0041 110.7279 -206131.7982 17960.2106 100.6893 0.0000 34202.9665 -148997.0508 298.7030 -183200.0172 -148902.4423 299.3109 118.5748 150.2236 558051.1994 25.4326 25.4447 PRESSURE: 311160 -52.7838 239.135 243.078 170.918 201.988 361.341 121.431 335.94 -201.633 GPRESSURE: 311160 -47.8062 326.002 247.419 121.229 280.807 313.078 101.215 431.183 -195.571 PRESSAVG: 311160 -20.8052 109.414 131.847 31.1963 74.3188 129.907 28.5073 106.659 -98.787 GPRESSAVG: 311160 -11.4854 111.19 119.49 32.0628 71.8229 120.015 34.4121 127.61 -104.582 TIMING: 311160 CPU: 943.573, 0.00292562/step Wall: 943.573, 0.00292561/step, 0.153465 hours remaining, 207.796875 MB of memory in use. ENERGY: 311160 719.8457 2062.6310 1975.1045 113.7953 -206208.2816 18047.6350 108.3003 0.0000 34211.7411 -148969.2286 298.7796 -183180.9697 -148865.5738 298.9290 -17.4761 12.4767 558742.5305 -15.0912 -14.7482 PRESSURE: 311200 43.8925 -146.694 239.847 -129.114 -47.7176 198.373 116.113 105.177 14.91 GPRESSURE: 311200 47.2324 -140.537 199.105 -92.287 -36.1787 161.869 101.728 182.677 88.2502 PRESSAVG: 311200 69.5173 -11.467 230.71 -35.6687 -13.7714 193.785 107.037 133.401 -34.6403 GPRESSAVG: 311200 66.5751 -22.578 230.787 -45.2513 -13.002 198.588 113.916 118.62 -32.718 TIMING: 311200 CPU: 943.689, 0.00291353/step Wall: 943.689, 0.00291353/step, 0.152798 hours remaining, 207.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 311200 738.0226 2074.7154 1980.4249 115.6968 -206248.2693 18019.1468 116.2439 0.0000 34204.5044 -148999.5145 298.7164 -183204.0189 -148903.4200 298.5380 3.6949 33.1013 558393.6261 7.0352 6.9517 PRESSURE: 311240 18.7557 12.7485 94.5423 22.6029 42.9972 78.3855 36.8946 -41.4574 78.5831 GPRESSURE: 311240 82.3026 25.3415 41.6909 -21.3251 62.1374 45.7342 -21.4445 -101.905 98.3945 PRESSAVG: 311240 -38.8094 27.8185 122.571 31.7651 -30.7703 162.299 19.6274 40.4584 87.5541 GPRESSAVG: 311240 -40.0048 34.7991 131.563 35.5276 -30.7365 152.277 4.83197 53.9691 88.0023 TIMING: 311240 CPU: 943.806, 0.0029097/step Wall: 943.806, 0.0029097/step, 0.152565 hours remaining, 207.796875 MB of memory in use. ENERGY: 311240 766.7192 2028.4790 1983.3004 112.1531 -206519.5312 18152.4088 115.6497 0.0000 34247.3592 -149113.4618 299.0907 -183360.8209 -149020.3875 298.8216 46.7786 80.9448 557496.6233 5.9915 5.7537 PRESSURE: 311280 11.6564 -23.3799 219.605 6.05099 -206.081 27.4254 109.107 36.2613 -7.30269 GPRESSURE: 311280 88.2873 -76.3543 176.785 -84.8594 -193.232 -14.4556 62.1487 50.6865 -10.9277 PRESSAVG: 311280 156.639 -74.7843 100.434 -51.228 -148.802 85.7731 28.3222 29.2573 26.4536 GPRESSAVG: 311280 151.335 -74.5733 100.633 -59.5622 -145.29 94.2444 34.9116 23.6469 28.8988 TIMING: 311280 CPU: 943.923, 0.0029264/step Wall: 943.923, 0.0029264/step, 0.153409 hours remaining, 207.808594 MB of memory in use. ENERGY: 311280 745.1382 2052.3587 1978.1051 108.9781 -206323.7059 17854.8333 112.1218 0.0000 34369.9504 -149102.2203 300.1613 -183472.1707 -148997.4193 299.0134 -67.2425 -38.6240 557428.5236 11.4304 11.6479 PRESSURE: 311320 -7.29514 -102.886 106.725 -9.97275 -225.049 -16.3649 51.3648 62.7698 238.666 GPRESSURE: 311320 18.5172 -48.0198 132.383 -79.0587 -150.365 -38.4715 -33.6436 -9.25116 259.618 PRESSAVG: 311320 6.86111 -70.805 192.424 -8.46679 -63.7419 -43.6488 107.108 29.5854 93.6755 GPRESSAVG: 311320 10.5615 -60.7377 183.239 -10.1432 -65.6558 -44.723 106.392 36.4931 93.1858 TIMING: 311320 CPU: 944.039, 0.00290626/step Wall: 944.039, 0.00290626/step, 0.15232 hours remaining, 207.808594 MB of memory in use. ENERGY: 311320 734.9820 2055.5910 1971.5079 102.6096 -206174.1403 17962.0088 110.9863 0.0000 34151.0537 -149085.4011 298.2496 -183236.4547 -148984.6266 299.1753 2.1075 42.5900 557594.2695 12.2649 12.6972 PRESSURE: 311360 -37.5026 -7.8833 101.56 80.5032 34.7165 -135.141 92.2284 -101.739 -64.948 GPRESSURE: 311360 28.9329 -21.9577 144.702 51.9414 11.1659 -181.675 20.6918 -70.7735 -14.7211 PRESSAVG: 311360 -29.941 -18.1606 19.1629 77.8338 -10.6446 -20.6047 -13.3098 31.1813 11.513 GPRESSAVG: 311360 -28.5063 -30.1878 25.5061 86.4977 -9.14281 -17.9989 -11.9518 16.3066 7.91679 TIMING: 311360 CPU: 944.156, 0.0029188/step Wall: 944.156, 0.0029188/step, 0.152945 hours remaining, 207.808594 MB of memory in use. ENERGY: 311360 742.4063 2107.8884 1973.0962 113.2776 -206017.6701 17671.6192 106.0647 0.0000 34209.4537 -149093.8640 298.7597 -183303.3177 -148997.2838 297.8627 -22.5780 8.4592 557392.7470 -9.6908 -9.9108 PRESSURE: 311400 95.523 7.94977 42.693 11.8974 36.514 -44.724 0.0478611 -33.8352 146.013 GPRESSURE: 311400 68.4402 -2.77714 38.7397 -38.9612 103.642 -20.0155 -20.7797 -77.1869 215.635 PRESSAVG: 311400 -13.1607 -51.8187 111.518 -1.41294 3.54333 -39.583 62.0632 -19.0538 111.425 GPRESSAVG: 311400 -14.5422 -56.2623 114.072 6.9367 2.34952 -32.4055 60.9016 -18.2237 114.659 TIMING: 311400 CPU: 944.272, 0.00290891/step Wall: 944.272, 0.00290891/step, 0.152394 hours remaining, 207.808594 MB of memory in use. ENERGY: 311400 696.6963 2113.8808 2002.4461 119.6208 -205914.0502 17842.3398 116.1650 0.0000 34041.6952 -148981.2062 297.2946 -183022.9014 -148883.5150 298.5970 92.6835 129.2389 557471.6248 33.9360 34.1554 PRESSURE: 311440 53.7769 4.00279 35.5994 -45.5961 -191.171 68.0182 93.1045 12.4054 -90.328 GPRESSURE: 311440 69.0262 45.1579 0.72979 -65.4042 -211.805 70.1152 115.617 -4.42513 19.6169 PRESSAVG: 311440 -12.0403 20.9376 42.6763 1.16329 -7.22951 -84.1641 75.0364 -96.1613 28.6109 GPRESSAVG: 311440 -12.8113 36.7917 45.2042 -18.5961 -5.49887 -94.5964 70.2475 -87.2986 28.4827 TIMING: 311440 CPU: 944.389, 0.00290726/step Wall: 944.389, 0.00290726/step, 0.152276 hours remaining, 207.808594 MB of memory in use. ENERGY: 311440 702.4255 2079.4273 1961.6724 103.4942 -205942.4504 17692.4577 108.9734 0.0000 34325.8097 -148968.1903 299.7758 -183294.0000 -148874.4144 299.7260 -75.9073 -41.0538 557312.2485 3.1137 3.3909 PRESSURE: 311480 79.1895 120.086 -92.9059 2.20064 265.937 154.486 -7.08868 78.4429 351.66 GPRESSURE: 311480 39.0648 206.099 -44.1903 -14.0654 325.703 177.305 -12.8855 87.1921 430.555 PRESSAVG: 311480 -36.2649 119.689 -164.294 29.9576 35.1477 153.348 -97.5621 77.4347 1.24904 GPRESSAVG: 311480 -26.5062 120.744 -173.004 36.3891 26.6837 160.424 -86.6225 74.1588 0.242726 TIMING: 311480 CPU: 944.506, 0.00292867/step Wall: 944.506, 0.00292867/step, 0.153365 hours remaining, 207.808594 MB of memory in use. ENERGY: 311480 699.5865 2124.3835 1984.4622 110.7790 -206504.4624 18193.9735 108.1055 0.0000 34400.0109 -148883.1613 300.4239 -183283.1722 -148798.0635 299.2343 232.2622 265.1076 556346.9170 0.0439 0.1401 PRESSURE: 311520 10.9047 181.497 -83.498 48.6681 100.672 21.2325 122.018 -43.1119 152.741 GPRESSURE: 311520 -21.169 199.562 -148.655 12.5902 157.539 94.2179 87.8776 -39.6067 222.529 PRESSAVG: 311520 0.37862 103.068 -193.203 -37.3682 -4.89785 28.4392 -39.2002 -48.2561 -36.7164 GPRESSAVG: 311520 -5.69568 96.9415 -192.612 -35.3427 -0.295917 22.1907 -44.9842 -48.8365 -35.0741 TIMING: 311520 CPU: 944.622, 0.00291747/step Wall: 944.622, 0.00291746/step, 0.152745 hours remaining, 207.808594 MB of memory in use. ENERGY: 311520 740.7169 2071.7322 1985.4722 125.8102 -205889.2190 17889.4727 109.0558 0.0000 34053.1140 -148913.8450 297.3943 -182966.9590 -148813.8201 299.5063 88.1058 119.6330 556601.9955 -13.7452 -13.6886 PRESSURE: 311560 -42.5262 -212.228 -245.681 -248.139 339.362 149.312 -17.3186 124.831 72.1005 GPRESSURE: 311560 -2.02975 -150.447 -170.322 -287.356 316.603 228.267 -58.9287 97.5503 156.105 PRESSAVG: 311560 -92.3927 63.6806 -180.741 -14.732 33.6403 10.2928 41.4695 -24.983 134.031 GPRESSAVG: 311560 -92.9124 60.2862 -186.733 -17.7199 32.5628 21.1712 47.1361 -40.0666 136.805 TIMING: 311560 CPU: 944.74, 0.0029321/step Wall: 944.74, 0.00293211/step, 0.15348 hours remaining, 207.808594 MB of memory in use. ENERGY: 311560 683.8633 2055.7692 1994.6029 112.5472 -205842.7431 17818.7991 112.7735 0.0000 34138.2033 -148926.1845 298.1374 -183064.3878 -148836.0583 298.2164 122.9787 156.8925 556467.4597 25.0928 25.4850 PRESSURE: 311600 -185.47 -68.8545 -148.538 -4.29296 205.429 16.2129 27.4676 -25.4753 -18.2191 GPRESSURE: 311600 -120.876 -117.473 -230.274 20.3402 266.376 -20.5467 76.717 -40.1644 -37.4864 PRESSAVG: 311600 -85.1019 18.6015 -207.356 32.3294 78.412 169.946 -0.105051 145.46 -20.0484 GPRESSAVG: 311600 -85.8176 20.341 -204.812 33.4261 80.526 155.906 -0.296862 158.772 -21.5221 TIMING: 311600 CPU: 944.856, 0.00291364/step Wall: 944.856, 0.00291364/step, 0.15248 hours remaining, 207.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 311600 716.2834 2113.6275 2000.5077 125.9813 -205553.6051 17473.4606 119.6726 0.0000 34046.8890 -148957.1828 297.3399 -183004.0718 -148860.7094 297.5813 0.5801 36.0046 556214.8304 -8.9128 -8.9379 PRESSURE: 311640 -94.0353 -7.63772 -4.30334 91.3365 93.0248 220.26 -10.4887 167.191 -64.2489 GPRESSURE: 311640 -46.9972 -19.1838 -32.4651 78.7072 95.0973 284.097 -43.383 162.442 -22.4083 PRESSAVG: 311640 -49.0251 -92.1975 -133.983 -9.94271 66.7279 54.7655 -54.4711 -9.78199 -1.58307 GPRESSAVG: 311640 -50.1481 -83.8973 -125.028 -19.944 67.8676 60.2922 -66.3889 -9.87982 -1.63173 TIMING: 311640 CPU: 944.972, 0.00289173/step Wall: 944.972, 0.00289173/step, 0.151302 hours remaining, 207.808594 MB of memory in use. ENERGY: 311640 759.8884 2070.6199 1988.2956 113.9388 -206010.8895 17683.5871 117.0240 0.0000 34316.4712 -148961.0645 299.6943 -183277.5357 -148867.1256 299.1667 -21.7531 8.5639 555846.2941 5.3732 5.3626 PRESSURE: 311680 209.284 -147.685 -2.02678 -83.2693 68.1699 212.713 -47.2406 172.901 22.8365 GPRESSURE: 311680 269.944 -142.592 -52.2702 -121.912 90.5296 158.075 -31.3935 167.846 41.0775 PRESSAVG: 311680 75.6891 -114.055 -70.7309 -20.0894 92.3509 130.886 -97.1077 112.055 -59.8921 GPRESSAVG: 311680 78.6137 -125.89 -71.1658 -15.2845 92.7986 130.089 -90.5509 117.926 -62.5841 TIMING: 311680 CPU: 945.089, 0.00291537/step Wall: 945.089, 0.00291537/step, 0.152506 hours remaining, 207.808594 MB of memory in use. ENERGY: 311680 718.5181 2076.3784 1969.5942 111.6655 -206092.0520 17951.7685 113.6855 0.0000 34190.5988 -148959.8430 298.5950 -183150.4418 -148870.4081 298.9429 100.0967 133.8504 555653.3122 36.0493 36.2761 PRESSURE: 311720 45.5944 105.973 38.4431 193.634 301.837 -91.6703 -44.1178 -220.981 -10.3309 GPRESSURE: 311720 73.6896 87.4857 79.6066 128.85 255.782 -102.301 -57.5379 -256.558 97.9859 PRESSAVG: 311720 41.5892 -101.178 61.7696 -26.2359 62.474 9.19291 -18.6891 -96.6264 -158.6 GPRESSAVG: 311720 39.7686 -91.5311 59.8104 -27.266 64.0471 12.1586 -27.481 -102.136 -157.56 TIMING: 311720 CPU: 945.205, 0.00291558/step Wall: 945.205, 0.00291558/step, 0.152485 hours remaining, 207.808594 MB of memory in use. ENERGY: 311720 726.1488 2066.7861 1986.3908 113.7633 -205946.3978 17791.5841 109.4483 0.0000 34221.2545 -148931.0220 298.8627 -183152.2765 -148829.5301 298.4507 112.3667 142.4858 556047.7038 -18.1788 -17.9149 PRESSURE: 311760 -216.191 108.318 177.696 178.591 153.607 -10.5836 75.7126 -145.412 314.105 GPRESSURE: 311760 -206.842 105.778 144.038 242.282 188.717 48.6766 -4.53583 -153.7 377.753 PRESSAVG: 311760 -1.83523 -37.5446 82.7383 42.6917 -6.63486 8.50074 -11.1539 -111.992 75.8801 GPRESSAVG: 311760 -2.21085 -32.6464 80.0889 45.8955 -12.3621 6.25328 -3.91225 -107.184 84.1578 TIMING: 311760 CPU: 945.321, 0.00289748/step Wall: 945.321, 0.00289748/step, 0.151506 hours remaining, 207.808594 MB of memory in use. ENERGY: 311760 759.0824 2096.3335 1997.6329 110.1581 -205990.3920 17748.2202 114.0019 0.0000 34252.2699 -148912.6932 299.1336 -183164.9631 -148809.4199 299.1126 83.8405 119.8759 555643.8005 22.4700 23.1950 PRESSURE: 311800 -100.556 -168.04 246.566 -143.611 -150.672 71.2448 83.8103 -85.0279 73.3037 GPRESSURE: 311800 -43.9406 -135.757 309.79 -175.292 -155.249 112.886 80.903 -105.434 121.422 PRESSAVG: 311800 -135.788 -27.1611 100.813 24.9784 7.54742 29.458 -34.4987 -137.185 180.237 GPRESSAVG: 311800 -141.241 -40.6908 102.079 36.2885 16.7782 26.3379 -37.4864 -136.454 177.271 TIMING: 311800 CPU: 945.437, 0.00290486/step Wall: 945.437, 0.00290486/step, 0.15186 hours remaining, 207.808594 MB of memory in use. ENERGY: 311800 747.2140 2055.4559 1977.2450 114.7928 -205880.1360 17626.9441 118.6312 0.0000 34362.7839 -148877.0691 300.0987 -183239.8530 -148775.9441 299.6348 -59.3081 -25.9225 556449.3683 17.3323 17.6027 PRESSURE: 311840 156.796 197.055 34.9131 117.814 147.865 167.342 -94.6965 80.5272 -40.4128 GPRESSURE: 311840 220.463 194.398 -20.9944 166.196 226.737 200.522 -126.605 -23.3365 -79.6614 PRESSAVG: 311840 4.18367 22.2005 128.635 -11.2541 -118.727 119.595 -25.8054 8.55427 118.702 GPRESSAVG: 311840 8.54533 20.2022 136.9 -15.3846 -122.644 119.34 -32.8252 3.66666 118.001 TIMING: 311840 CPU: 945.552, 0.00288112/step Wall: 945.552, 0.00288112/step, 0.150587 hours remaining, 207.808594 MB of memory in use. ENERGY: 311840 761.4348 2071.6134 1955.9042 112.2794 -206309.6228 17949.9785 121.7257 0.0000 34497.9153 -148838.7715 301.2789 -183336.6868 -148745.8031 299.2113 88.0827 122.5127 555298.6385 1.3862 1.3010 PRESSURE: 311880 -40.5587 176.457 -42.5165 42.3537 215.47 -22.9857 -100.973 5.97342 45.0898 GPRESSURE: 311880 25.7167 218.446 -69.7046 26.2362 259.125 12.2768 -12.4722 -37.5277 26.328 PRESSAVG: 311880 -148.754 89.8904 51.3195 -28.5035 202.075 -24.1595 -27.8281 -50.8124 -59.7649 GPRESSAVG: 311880 -146.198 97.4529 49.8003 -31.5982 202.558 -25.2902 -9.27307 -50.4789 -63.9479 TIMING: 311880 CPU: 945.669, 0.00292119/step Wall: 945.669, 0.00292119/step, 0.152648 hours remaining, 207.808594 MB of memory in use. ENERGY: 311880 761.5785 2036.1361 1977.6140 101.9998 -206392.4116 18059.4115 122.8712 0.0000 34546.5335 -148786.2672 301.7035 -183332.8007 -148690.8507 300.3949 73.3336 103.7233 555818.1575 -2.1479 -2.5295 PRESSURE: 311920 235.008 93.0903 -46.2248 -34.0464 255.167 -61.0233 -28.7661 75.5277 356.476 GPRESSURE: 311920 265.742 42.3196 -10.7573 16.2537 264.582 -29.9365 -30.8904 76.0315 429.458 PRESSAVG: 311920 30.4454 148.231 -63.9787 29.488 -95.6305 -95.3386 -82.0545 -17.6203 142.414 GPRESSAVG: 311920 25.1217 147.918 -65.6738 19.6283 -95.1967 -91.3265 -87.349 -28.1254 146.445 TIMING: 311920 CPU: 945.786, 0.0029148/step Wall: 945.786, 0.0029148/step, 0.152282 hours remaining, 207.808594 MB of memory in use. ENERGY: 311920 717.0733 2064.7314 1982.4867 118.7649 -206289.8796 18016.0450 111.6867 0.0000 34471.2494 -148807.8423 301.0460 -183279.0916 -148714.0548 301.7307 282.2169 319.9273 555535.1822 25.7430 25.4568 PRESSURE: 311960 254.034 236.492 -48.4008 170.631 45.0973 -148.656 61.4584 -30.1375 -447.408 GPRESSURE: 311960 281.339 244.043 -90.9663 133.368 99.0305 -209.48 94.6106 -41.2293 -417.612 PRESSAVG: 311960 -10.5829 196.768 -99.5321 93.0123 37.8977 -100.545 -36.2425 38.0252 -42.8099 GPRESSAVG: 311960 -7.70893 199.595 -102.062 93.8254 37.7723 -111.599 -36.9527 50.908 -44.5703 TIMING: 311960 CPU: 945.903, 0.00293717/step Wall: 945.903, 0.00293717/step, 0.153418 hours remaining, 207.808594 MB of memory in use. ENERGY: 311960 710.9133 2143.4835 1969.0871 107.4218 -206149.9219 17726.0998 117.6523 0.0000 34548.4687 -148826.7954 301.7204 -183375.2640 -148736.3493 301.1766 -49.4254 -12.4144 556531.2987 -5.1651 -4.8357 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 312000 WRITING COORDINATES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART COORDINATES PRESSURE: 312000 323.917 -166.55 -142.668 -185.979 452.634 -27.8943 8.35497 85.3277 -42.2473 GPRESSURE: 312000 323.376 -240.771 -106.151 -204.683 506.18 -52.3498 -57.8315 1.0413 -5.74922 PRESSAVG: 312000 111.905 0.703462 -158.387 -32.5828 126.537 -95.8328 -19.8629 33.4281 -271.375 GPRESSAVG: 312000 114.135 -4.22811 -163.823 -31.5404 123.993 -95.6864 -24.8992 34.6745 -271.264 TIMING: 312000 CPU: 946.067, 0.0040878/step Wall: 946.067, 0.0040878/step, 0.213474 hours remaining, 207.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 312000 751.3065 2031.6995 1991.0425 113.8439 -206365.8484 18249.7599 113.2080 0.0000 34228.3070 -148886.6810 298.9243 -183114.9880 -148791.9569 300.4229 244.7678 274.6022 556244.6258 -10.9778 -11.0457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 312000 WRITING VELOCITIES TO RESTART FILE AT STEP 312000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 312040 -76.7202 -87.3958 -48.1412 -125.762 124.039 -23.5311 118.101 -8.67086 -137.459 GPRESSURE: 312040 -35.6988 -115.21 -96.072 -108.359 150.853 64.4563 115.966 -142.63 -100.493 PRESSAVG: 312040 40.3498 -109.51 -200.755 -137.303 99.8757 -30.0085 -36.7706 6.78209 -154.19 GPRESSAVG: 312040 42.6121 -119.259 -189.168 -124.484 99.0248 -15.6546 -38.1202 9.70766 -154.591 TIMING: 312040 CPU: 946.189, 0.00306263/step Wall: 946.189, 0.00306263/step, 0.159903 hours remaining, 207.808594 MB of memory in use. ENERGY: 312040 721.2871 2094.3392 1984.4514 104.2490 -206030.6756 17687.3105 110.7576 0.0000 34471.3293 -148856.9515 301.0467 -183328.2809 -148772.8539 299.4261 -30.0469 4.8869 557452.5084 -4.6549 -4.3179 PRESSURE: 312080 91.4312 -33.2057 105.983 -50.0522 101.094 -42.3325 153.788 -97.4787 -453.215 GPRESSURE: 312080 63.69 -155.046 119.37 30.9466 106.009 -27.5926 163.326 -175.5 -325.811 PRESSAVG: 312080 80.1534 -140.228 -129.499 -180.608 110.377 -103.575 -25.5384 -125.38 -223.438 GPRESSAVG: 312080 82.7201 -131.529 -135.282 -186.408 105.642 -110.082 -23.6532 -129.449 -221.567 TIMING: 312080 CPU: 946.306, 0.00290363/step Wall: 946.306, 0.00290363/step, 0.15157 hours remaining, 207.808594 MB of memory in use. ENERGY: 312080 753.9520 2109.5178 1982.2974 103.9181 -206172.1799 17798.8159 111.5295 0.0000 34416.3958 -148895.7534 300.5669 -183312.1493 -148805.7089 300.7018 -86.8964 -52.0373 557768.0148 -10.9689 -11.0684 PRESSURE: 312120 -103.922 -18.3959 13.8484 21.2347 -87.7099 -93.816 14.8629 -98.439 18.5879 GPRESSURE: 312120 -85.4856 -39.8295 9.69498 -0.871311 0.105978 -18.1802 -41.1369 -235.087 19.8027 PRESSAVG: 312120 -66.6187 -54.7487 36.2964 -42.1496 132.21 -123.582 58.7394 -153.739 -59.8548 GPRESSAVG: 312120 -67.1955 -54.8182 35.2231 -41.9526 134.744 -121.429 57.1616 -154.492 -61.9868 TIMING: 312120 CPU: 946.422, 0.00290126/step Wall: 946.422, 0.00290126/step, 0.151413 hours remaining, 207.808594 MB of memory in use. ENERGY: 312120 727.4620 2043.8209 1971.6898 105.3774 -206182.6230 17836.7789 121.9167 0.0000 34401.5818 -148973.9956 300.4376 -183375.5774 -148876.7024 300.0970 -57.6813 -21.8590 557622.3418 1.9123 1.8539 PRESSURE: 312160 130.852 -133.568 227.447 -23.4988 -95.5242 -65.9722 201.809 -120.177 -110.249 GPRESSURE: 312160 158.039 -136.799 229.362 100.429 -86.0087 -55.7951 129.783 -142.613 -50.2067 PRESSAVG: 312160 95.599 -123.343 -11.0619 -42.8715 31.7301 -41.9389 -26.912 -69.3253 -108.435 GPRESSAVG: 312160 93.4258 -123.519 -6.12874 -44.8785 33.5553 -42.2736 -24.5813 -64.9489 -107.545 TIMING: 312160 CPU: 946.539, 0.00293998/step Wall: 946.539, 0.00293998/step, 0.153402 hours remaining, 207.808594 MB of memory in use. ENERGY: 312160 733.4804 2045.7003 2002.0532 108.0757 -206006.5831 17691.4500 134.5695 0.0000 34404.8494 -148886.4047 300.4661 -183291.2541 -148790.3502 300.9665 -24.9738 7.2744 557387.2996 6.2980 6.4787 PRESSURE: 312200 -277.125 -126.146 55.7561 -24.9919 -51.798 -115.465 -33.5289 -128.781 -30.107 GPRESSURE: 312200 -191.49 -69.3221 39.853 7.18077 4.83829 -85.6905 -46.7132 -167.091 -76.8193 PRESSAVG: 312200 32.8151 59.9918 172.269 168.677 -58.9367 -21.4552 103.859 -67.7258 56.3583 GPRESSAVG: 312200 26.8144 65.8847 161.463 161.037 -54.4619 -28.9738 106.902 -71.3923 59.086 TIMING: 312200 CPU: 946.656, 0.00291983/step Wall: 946.656, 0.00291983/step, 0.152318 hours remaining, 207.808594 MB of memory in use. ENERGY: 312200 728.6248 2088.2823 1975.3695 116.4036 -206193.8358 17884.7867 137.8901 0.0000 34393.2624 -148869.2164 300.3649 -183262.4788 -148772.9754 300.0106 -119.6767 -87.8236 557583.2620 10.0789 10.4795 PRESSURE: 312240 3.84506 -151.66 44.0648 -71.8471 -284.695 -20.9513 -74.3593 -9.30897 -257.017 GPRESSURE: 312240 71.0917 -160.825 3.48343 -130.915 -243.292 25.0879 -32.926 -12.1678 -264.277 PRESSAVG: 312240 86.463 -75.8318 109.061 7.5799 -70.5994 -107.806 11.3975 -105.228 13.059 GPRESSAVG: 312240 94.1628 -79.8822 115.909 14.2659 -70.8259 -94.3879 10.5249 -105.362 5.63337 TIMING: 312240 CPU: 946.772, 0.00289974/step Wall: 946.772, 0.00289974/step, 0.151238 hours remaining, 207.808594 MB of memory in use. ENERGY: 312240 698.3096 2028.7344 1989.3645 115.1312 -205830.6564 17517.2574 125.6978 0.0000 34489.0666 -148867.0949 301.2016 -183356.1615 -148767.8517 300.2820 -179.2888 -145.4927 557360.4420 9.6409 9.6568 PRESSURE: 312280 28.3146 -153.108 -197.145 -99.1416 -227.543 -25.9691 -250.02 2.99993 227.459 GPRESSURE: 312280 58.1414 -169.956 -155.442 -51.1167 -157.043 -28.8228 -251.493 -8.03289 229.424 PRESSAVG: 312280 -8.75805 -158.532 -50.2159 -91.1547 -53.7176 -121.241 -140.053 -89.6643 74.5624 GPRESSAVG: 312280 -6.2961 -159.87 -56.0365 -91.1191 -54.3001 -120.206 -142.232 -93.6832 73.2626 TIMING: 312280 CPU: 946.889, 0.00291281/step Wall: 946.889, 0.00291281/step, 0.151887 hours remaining, 207.808594 MB of memory in use. ENERGY: 312280 693.5435 2132.6427 1989.2303 113.5503 -206025.5395 17816.1631 108.3676 0.0000 34252.8994 -148919.1426 299.1391 -183172.0420 -148819.0846 299.8855 9.4104 43.5075 556170.8874 4.0289 4.2221 LDB: ============= START OF LOAD BALANCING ============== 950.298 LDB: ============== END OF LOAD BALANCING =============== 950.298 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 950.299 PRESSURE: 312320 235.78 -150.135 98.2223 -134.848 -129.049 -72.0771 102.934 -12.9801 56.8777 GPRESSURE: 312320 250.969 -116.711 143.161 -179.36 -67.5064 -77.3272 90.7 -59.9217 88.1008 PRESSAVG: 312320 96.8268 -43.2623 -45.4647 -7.29836 -141.499 24.576 -65.4624 71.1651 -18.5191 GPRESSAVG: 312320 88.8939 -45.2151 -33.755 -0.858378 -142.413 14.9181 -67.4083 71.8223 -9.00963 TIMING: 312320 CPU: 947.006, 0.00293871/step Wall: 947.006, 0.00293871/step, 0.153205 hours remaining, 206.386719 MB of memory in use. ENERGY: 312320 739.8006 2076.6056 1981.2368 117.8614 -206172.5524 17859.2400 119.1974 0.0000 34300.1509 -148978.4598 299.5517 -183278.6107 -148886.2436 299.6379 54.5364 90.5211 557164.4608 -21.0639 -20.8428 PRESSURE: 312360 -148.533 -210.52 -143.704 -195.054 25.8241 -21.1175 -23.1359 29.9569 -147.89 GPRESSURE: 312360 -71.9861 -121.828 -176.169 -200.966 35.4789 -52.8282 -70.923 7.14935 -144.612 PRESSAVG: 312360 72.7793 -72.0523 -141.842 -52.6825 -41.3394 -135.108 -82.9527 -66.7555 -61.1932 GPRESSAVG: 312360 68.6234 -66.7544 -154.317 -51.9342 -34.9574 -128.899 -75.3697 -61.4149 -62.5446 TIMING: 312360 CPU: 947.121, 0.00287948/step Wall: 947.121, 0.00287948/step, 0.150085 hours remaining, 206.625000 MB of memory in use. ENERGY: 312360 743.3220 2039.0341 1974.3187 116.9928 -206000.2407 17683.5581 124.6118 0.0000 34288.6650 -149029.7382 299.4514 -183318.4032 -148927.2561 298.8051 -90.1997 -60.3730 557435.6777 -9.9178 -9.6262 LDB: ============= START OF LOAD BALANCING ============== 950.589 LDB: Largest compute 4820 load 0.029221 is 24.8% of average load 0.117814 LDB: Average compute 0.001716 is 1.5% of average load 0.117814 LDB: TIME 950.591 LOAD: AVG 0.117814 MAX 0.161609 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.625 MB LDB: TIME 950.592 LOAD: AVG 0.117814 MAX 0.161609 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.625 MB LDB: TIME 950.592 LOAD: AVG 0.117814 MAX 0.161609 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 950.594 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 950.598 PRESSURE: 312400 -9.81329 -22.522 -181.838 -16.6513 -170.615 236.756 6.59737 263.342 -87.8471 GPRESSURE: 312400 -7.31105 -20.1637 -216.255 -67.259 -135.724 94.3156 5.57165 372.976 -31.7994 PRESSAVG: 312400 60.4368 -152.119 -161.645 -141.035 47.2212 24.7447 8.30868 63.3177 71.7543 GPRESSAVG: 312400 62.9914 -159.762 -147.295 -134.118 40.8706 12.6111 -3.87994 61.8879 75.652 TIMING: 312400 CPU: 947.247, 0.00313554/step Wall: 947.247, 0.00313554/step, 0.163396 hours remaining, 205.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 312400 701.2040 2057.5548 2016.9737 124.2431 -206001.4154 17674.8358 127.6673 0.0000 34284.8168 -149014.1200 299.4178 -183298.9369 -148917.1231 298.8855 -89.4253 -58.2781 557358.4273 59.8041 59.8380 PRESSURE: 312440 -179.281 -88.0565 -107.281 -55.0982 -83.394 -220.955 45.3841 -138.247 -156.392 GPRESSURE: 312440 -114.99 -91.1306 -95.6887 55.3432 -88.7228 -283.378 18.918 -95.7807 -117.022 PRESSAVG: 312440 0.781418 -146.72 -229.691 -131.366 -35.7513 50.3239 -66.4375 93.3818 21.0499 GPRESSAVG: 312440 5.76779 -137.943 -233.254 -144.629 -30.4185 51.0478 -61.8431 100.127 10.2819 TIMING: 312440 CPU: 947.363, 0.00289677/step Wall: 947.363, 0.00289677/step, 0.150922 hours remaining, 205.835938 MB of memory in use. ENERGY: 312440 762.8909 2103.2477 2005.9265 109.0848 -206001.4200 17663.1637 124.7058 0.0000 34222.6443 -149009.7563 298.8749 -183232.4006 -148917.9743 298.9813 -139.6889 -106.9117 557770.1203 -4.6400 -4.7896 PRESSURE: 312480 45.3234 -27.4262 54.8776 -28.3738 183.736 -283.131 119.408 -147.108 11.606 GPRESSURE: 312480 44.8924 -94.3182 38.7067 -1.70681 236.476 -322.945 45.5917 -140.623 56.9042 PRESSAVG: 312480 -65.854 -38.4799 -146.822 -17.1394 67.6225 -210.485 -38.9489 -94.4352 56.1574 GPRESSAVG: 312480 -70.4071 -42.6113 -151.673 -3.20246 64.8394 -202.756 -37.3085 -100.843 62.7153 TIMING: 312480 CPU: 947.478, 0.00289727/step Wall: 947.478, 0.00289727/step, 0.150915 hours remaining, 205.835938 MB of memory in use. ENERGY: 312480 717.4252 2128.1224 1974.2257 107.1198 -206234.8048 17918.9676 119.4138 0.0000 34215.4148 -149054.1154 298.8117 -183269.5303 -148968.5951 300.7200 80.2216 112.7577 557110.6973 19.3086 19.0492 PRESSURE: 312520 -166.826 -249.385 -4.16674 -210.349 65.2241 -172.2 -97.1783 -69.2518 225.417 GPRESSURE: 312520 -153.227 -336.266 32.0702 -154.699 133.889 -247.125 -146.85 -33.048 244.28 PRESSAVG: 312520 -244.66 -69.748 13.0039 -56.4673 94.3295 -178.749 4.69476 -57.7573 159.772 GPRESSAVG: 312520 -243.227 -65.9873 22.7749 -68.2488 93.2062 -183.482 5.4787 -48.3027 157.308 TIMING: 312520 CPU: 947.596, 0.00294666/step Wall: 947.596, 0.00294666/step, 0.153456 hours remaining, 205.835938 MB of memory in use. ENERGY: 312520 718.2546 2043.3838 1966.3799 128.6983 -206411.9034 18125.5820 117.0539 0.0000 34266.0321 -149046.5187 299.2538 -183312.5508 -148948.0889 299.9596 41.2718 74.9808 557421.0941 3.1471 2.4291 PRESSURE: 312560 -230.669 -107.234 28.62 -66.7979 83.9367 -64.8964 -68.0479 14.4449 53.5893 GPRESSURE: 312560 -171.02 -180.454 83.9549 -53.9939 107.554 -41.4834 -69.4919 -18.3926 77.4421 PRESSAVG: 312560 -85.2106 -154.014 84.175 -103.229 -44.4156 -73.764 -27.9921 3.57 193.352 GPRESSAVG: 312560 -89.2158 -159.887 76.4787 -95.3546 -41.6795 -66.5519 -29.5755 -10.0511 193.865 TIMING: 312560 CPU: 947.72, 0.00309573/step Wall: 947.72, 0.00309573/step, 0.161184 hours remaining, 205.835938 MB of memory in use. ENERGY: 312560 722.7806 2077.7718 1973.8657 128.7370 -206604.3409 18051.7389 110.9276 0.0000 34473.4855 -149065.0338 301.0655 -183538.5193 -148974.2059 300.0413 -31.0478 4.6586 558390.8523 21.2419 20.9900 PRESSURE: 312600 301.821 71.4261 -9.03435 156.699 -104.125 -62.1616 -5.56221 40.7155 227.395 GPRESSURE: 312600 320.353 64.8914 21.8511 137.639 5.26253 -50.6053 5.21769 88.0384 205.844 PRESSAVG: 312600 -7.29367 -65.4368 90.5199 -19.4463 -20.6047 -16.1304 29.5335 83.8983 56.6171 GPRESSAVG: 312600 -0.418194 -61.2103 86.2903 -19.9345 -23.595 -24.8361 34.5609 96.7698 53.7085 TIMING: 312600 CPU: 947.839, 0.00297485/step Wall: 947.839, 0.00297485/step, 0.154857 hours remaining, 205.835938 MB of memory in use. ENERGY: 312600 752.3651 2049.9900 1951.1393 104.6105 -206311.8122 18064.6871 108.5899 0.0000 34233.8366 -149046.5939 298.9726 -183280.4304 -148958.1888 299.7088 141.6972 177.1533 557746.1434 9.5729 9.8984 PRESSURE: 312640 -17.129 -22.3937 -212.767 84.3783 12.2391 20.3939 -122.848 65.6632 211.277 GPRESSURE: 312640 -43.6668 -5.68871 -218.991 66.6528 85.6189 38.1637 -154.891 36.6573 256.12 PRESSAVG: 312640 -19.9494 66.6483 -87.3907 170.997 -19.2241 -147.609 -38.7708 -69.8558 93.1563 GPRESSAVG: 312640 -24.5842 60.6781 -89.7084 161.832 -20.3944 -145.101 -45.6313 -80.443 98.3932 TIMING: 312640 CPU: 947.955, 0.00289451/step Wall: 947.955, 0.00289451/step, 0.150643 hours remaining, 205.835938 MB of memory in use. ENERGY: 312640 717.5238 2080.9140 1977.4066 108.2324 -206200.2782 17828.9981 119.4093 0.0000 34340.0529 -149027.7411 299.9002 -183367.7940 -148933.7584 300.0764 68.7957 99.3574 557371.8701 17.9943 17.8049 PRESSURE: 312680 -27.7597 -114.522 -152.718 -18.4601 -369.994 85.1991 24.2525 83.1147 -58.244 GPRESSURE: 312680 7.86018 -75.3355 -207.053 -28.1523 -291.787 119.693 53.4662 159.008 -81.342 PRESSAVG: 312680 9.20148 -45.4153 -122.747 56.5082 -85.5606 56.2164 10.6914 62.3727 72.7341 GPRESSAVG: 312680 16.1053 -34.5062 -121.985 66.8449 -86.3038 52.9929 20.1173 70.1444 65.8851 TIMING: 312680 CPU: 948.07, 0.00288909/step Wall: 948.07, 0.00288909/step, 0.150329 hours remaining, 205.835938 MB of memory in use. ENERGY: 312680 717.4576 2101.2235 2000.5664 121.3539 -206001.9416 17579.7291 117.1644 0.0000 34289.0086 -149075.4381 299.4544 -183364.4467 -148981.1840 299.2922 -151.9994 -121.7564 558122.8587 -1.2083 -1.4378 PRESSURE: 312720 -109.58 -150.952 -242.993 -91.4992 140.142 78.2774 -6.06663 41.4106 -136.306 GPRESSURE: 312720 -109.879 -122.134 -267.604 -42.625 176.621 98.3518 22.6079 -4.98413 -62.1714 PRESSAVG: 312720 74.9028 -73.6382 -166.968 5.37108 -22.9961 33.5156 42.3247 5.36019 -111.038 GPRESSAVG: 312720 67.5667 -72.6597 -170.257 1.66474 -20.0591 32.6647 40.025 0.750126 -107.867 TIMING: 312720 CPU: 948.187, 0.00291199/step Wall: 948.187, 0.00291199/step, 0.151488 hours remaining, 205.835938 MB of memory in use. ENERGY: 312720 730.0434 2142.1038 1962.8177 115.4030 -206218.7772 17802.3202 120.0054 0.0000 34264.3338 -149081.7499 299.2389 -183346.0837 -148990.3593 300.0601 -35.2481 1.5237 556863.5311 -19.7103 -20.1199 PRESSURE: 312760 63.3514 -36.3263 -124.337 -26.3863 216.537 -45.8652 55.0666 -60.7476 182.705 GPRESSURE: 312760 132.72 20.7227 -167.577 -23.404 241.688 -53.1431 108.861 -57.5693 178.967 PRESSAVG: 312760 -8.18052 -105.525 -175.995 -55.5211 77.6011 64.0312 58.4037 53.3455 86.6349 GPRESSAVG: 312760 -12.331 -111.009 -170.49 -55.823 83.7181 66.553 56.0875 51.3549 84.3461 TIMING: 312760 CPU: 948.303, 0.00289571/step Wall: 948.303, 0.00289571/step, 0.150609 hours remaining, 205.835938 MB of memory in use. ENERGY: 312760 706.1949 2086.6037 1963.3606 94.3309 -206562.3866 18100.1925 129.4521 0.0000 34386.7089 -149095.5429 300.3077 -183482.2518 -149002.6642 300.6261 154.1978 184.4582 556992.6202 52.0185 51.9111 PRESSURE: 312800 -137.713 -63.6211 17.6463 -156.761 -86.6418 52.8098 84.06 15.0376 92.3332 GPRESSURE: 312800 -116.23 -134.088 44.2596 -54.389 -1.72987 112.64 28.6365 -107.868 98.3957 PRESSAVG: 312800 4.5385 -73.4874 -48.8363 -120.217 92.4851 -16.1828 52.6429 -37.268 -110.832 GPRESSAVG: 312800 2.11186 -74.1867 -46.5153 -122.183 94.3486 -25.6849 56.8502 -27.2428 -109.407 TIMING: 312800 CPU: 948.419, 0.00291371/step Wall: 948.419, 0.00291371/step, 0.151513 hours remaining, 205.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 312800 752.7292 2007.0093 1964.0891 111.0661 -206288.5694 17850.8628 129.4983 0.0000 34390.2099 -149083.1046 300.3383 -183473.3146 -148980.4809 300.0156 -44.0071 -6.5213 557492.1635 -4.6028 -4.3154 PRESSURE: 312840 -189.74 242.364 124.878 145.607 -117.384 -57.2536 96.9504 -185.949 -15.3346 GPRESSURE: 312840 -106.336 187.43 76.9427 181.043 -94.915 -78.381 108.886 -170.66 -24.7822 PRESSAVG: 312840 -120.638 149.539 -88.6634 48.4243 39.3413 -5.64966 -64.7407 -84.4936 10.0706 GPRESSAVG: 312840 -113.372 151.512 -98.0008 46.9964 33.094 7.89193 -58.5151 -89.3122 9.63118 TIMING: 312840 CPU: 948.535, 0.00288867/step Wall: 948.535, 0.00288867/step, 0.150179 hours remaining, 205.835938 MB of memory in use. ENERGY: 312840 713.5456 2050.6431 1970.5813 119.7471 -206051.4746 17745.9220 126.0826 0.0000 34260.1960 -149064.7568 299.2028 -183324.9528 -148972.4271 299.9708 -107.4860 -75.3443 558500.8717 -23.7421 -23.5489 PRESSURE: 312880 -32.2015 41.337 200.894 -32.1905 -264.153 45.4675 37.0482 -71.5688 -310.237 GPRESSURE: 312880 -29.5075 35.0589 237.698 -73.2505 -212.149 55.5091 -26.1883 -132.549 -263.755 PRESSAVG: 312880 -31.2521 150.441 120.994 54.9852 -28.4795 -2.78933 24.708 -142.268 123.368 GPRESSAVG: 312880 -34.6438 155.662 127.969 56.569 -30.0791 -3.14644 14.9587 -134.442 128.431 TIMING: 312880 CPU: 948.651, 0.0029134/step Wall: 948.651, 0.0029134/step, 0.151432 hours remaining, 205.835938 MB of memory in use. ENERGY: 312880 760.4745 2051.1579 1991.1024 119.6420 -206160.3145 17737.0844 125.3429 0.0000 34284.7000 -149090.8104 299.4168 -183375.5104 -148992.7519 299.1014 -202.1971 -168.4706 558112.8306 21.2120 21.2360 PRESSURE: 312920 -193.242 14.494 184.366 -55.4239 -62.2336 128.918 30.8027 98.9513 -144.665 GPRESSURE: 312920 -194.498 -15.2751 244.855 -55.5603 -27.1674 68.3155 28.3583 176.406 -81.7518 PRESSAVG: 312920 31.9083 2.48823 161.136 -58.8361 -126.22 85.2665 -2.70902 13.2415 3.85874 GPRESSAVG: 312920 34.0372 -5.84407 170.252 -61.2489 -124.803 80.9778 -3.82867 5.38203 -0.213707 TIMING: 312920 CPU: 948.767, 0.00289201/step Wall: 948.767, 0.00289201/step, 0.150288 hours remaining, 205.835938 MB of memory in use. ENERGY: 312920 733.0340 2098.3321 1999.2803 119.0870 -206317.4232 17795.2490 121.7208 0.0000 34370.4096 -149080.3105 300.1653 -183450.7201 -148981.1532 299.4689 -133.3801 -101.1391 557398.7722 -30.1511 -30.3265 PRESSURE: 312960 113.377 -35.8974 -71.4922 -77.6978 -73.4694 -26.0714 -200.66 -84.9703 117.983 GPRESSURE: 312960 139.026 -6.54047 -72.8408 -118.607 -25.2996 4.38689 -248.114 -49.6481 141.58 PRESSAVG: 312960 118.02 30.627 2.33589 -33.477 -46.0028 59.3207 -139.605 21.4939 71.1691 GPRESSAVG: 312960 114.617 43.7853 -11.148 -34.0835 -45.7192 52.2733 -136.811 28.9487 73.8918 TIMING: 312960 CPU: 948.884, 0.0029328/step Wall: 948.884, 0.0029328/step, 0.152375 hours remaining, 205.835938 MB of memory in use. ENERGY: 312960 702.7541 2072.1770 1969.3257 134.5780 -206032.7046 17786.7838 121.7328 0.0000 34126.9324 -149118.4209 298.0390 -183245.3532 -149022.5803 299.3620 52.6301 85.1022 556628.9163 47.7287 47.5966 PRESSURE: 313000 200.793 -119.692 25.1867 -57.9236 -323.067 -60.2661 -91.316 -168.603 -31.9927 GPRESSURE: 313000 209.468 -87.9541 26.5533 -85.3625 -319.092 1.34864 -68.1431 -178.911 54.6264 PRESSAVG: 313000 168.104 -79.6294 135.959 -71.673 -113.155 8.43007 19.5383 -67.9987 -54.1991 GPRESSAVG: 313000 170.044 -82.4445 136.566 -77.8342 -117.207 17.9175 20.1565 -66.709 -51.4027 TIMING: 313000 CPU: 949.003, 0.00297499/step Wall: 949.003, 0.00297499/step, 0.154534 hours remaining, 205.835938 MB of memory in use. ENERGY: 313000 742.9909 2062.3447 1978.9386 119.1478 -206010.7303 17629.8853 126.4169 0.0000 34239.0545 -149111.9517 299.0182 -183351.0062 -149012.5898 297.8009 -51.4222 -18.3328 556167.7793 0.2499 0.4780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 313000 WRITING VELOCITIES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 313000 WRITING COORDINATES TO RESTART FILE AT STEP 313000 FINISHED WRITING RESTART COORDINATES PRESSURE: 313040 259.577 31.8972 19.8558 128.767 21.898 321.424 -126.317 213.277 268.197 GPRESSURE: 313040 335.059 29.895 -7.93682 149.565 49.0696 335.481 -162.182 221.657 266.655 PRESSAVG: 313040 13.624 -169.246 -6.07425 -79.2203 -88.6736 116.733 -125.685 4.52444 34.3905 GPRESSAVG: 313040 17.9041 -170.035 0.919993 -70.7449 -90.9755 110.299 -137.099 -11.9947 32.9954 TIMING: 313040 CPU: 949.199, 0.00489412/step Wall: 949.199, 0.00489412/step, 0.254168 hours remaining, 205.960938 MB of memory in use. ENERGY: 313040 723.1538 2067.5052 1971.7205 121.9930 -206291.1441 17882.7298 120.2012 0.0000 34230.7653 -149173.0755 298.9458 -183403.8408 -149073.4954 297.8180 183.2241 216.9278 555336.3184 -13.5530 -13.3587 PRESSURE: 313080 149.158 50.5002 80.7332 145.255 218.806 77.2012 43.4967 34.1841 184.568 GPRESSURE: 313080 194.117 63.9418 62.4504 213.723 180.123 134.844 82.6922 27.0128 277.363 PRESSAVG: 313080 146.716 5.17209 30.6101 109.241 -90.4675 114.501 -74.8375 24.4714 190.001 GPRESSAVG: 313080 146.749 -0.133439 24.0813 103.806 -83.241 119.036 -61.6949 40.227 183.054 TIMING: 313080 CPU: 949.316, 0.00291543/step Wall: 949.316, 0.00291543/step, 0.151375 hours remaining, 205.960938 MB of memory in use. ENERGY: 313080 723.4436 2085.1968 1967.5174 105.1537 -206259.6936 18039.7433 128.2190 0.0000 34126.4725 -149083.9473 298.0350 -183210.4197 -148993.0596 298.3882 184.1771 217.2010 556464.5910 82.0830 82.1874 PRESSURE: 313120 -112.383 35.6936 -11.3819 72.5417 -258.335 -57.6237 -16.1724 67.7273 -167.523 GPRESSURE: 313120 -29.8847 56.85 -53.8599 22.2038 -229.487 -154.546 -67.5638 35.1768 -176.59 PRESSAVG: 313120 -25.4678 0.693149 16.7999 71.7969 -104.647 -43.7916 8.07548 8.07307 122.702 GPRESSAVG: 313120 -24.3627 3.05804 27.2146 72.5442 -105.353 -34.7752 10.6023 -1.10757 123.472 TIMING: 313120 CPU: 949.434, 0.00295963/step Wall: 949.434, 0.00295963/step, 0.153638 hours remaining, 205.960938 MB of memory in use. ENERGY: 313120 721.2882 2061.5852 1993.9161 106.0422 -206196.3552 17830.2754 122.3178 0.0000 34355.4106 -149005.5196 300.0343 -183360.9302 -148907.9153 298.5676 -179.4136 -145.3205 557583.0525 -2.4709 -2.0811 PRESSURE: 313160 -36.3768 -72.2956 -227.11 -135.274 145.518 -215.393 -198.395 -13.4327 -179.926 GPRESSURE: 313160 43.173 -91.2922 -210.275 -13.6824 158.807 -149.554 -185.784 11.4234 -169.443 PRESSAVG: 313160 32.9716 -51.0009 -11.3613 -56.0684 48.6125 -161.258 1.01916 -12.7102 -151.427 GPRESSAVG: 313160 28.8287 -41.9294 -9.67809 -55.9159 51.2889 -165.597 -9.99678 -18.2962 -149.77 TIMING: 313160 CPU: 949.551, 0.00293042/step Wall: 949.551, 0.00293042/step, 0.152089 hours remaining, 205.960938 MB of memory in use. ENERGY: 313160 746.5106 2098.9202 1969.5307 120.9204 -206138.7399 17937.6241 107.4493 0.0000 34141.9098 -149015.8749 298.1698 -183157.7846 -148918.8948 298.8363 -23.5950 10.8457 557694.2996 -23.2809 -23.2175 PRESSURE: 313200 56.6702 60.3395 19.1431 -23.9727 194.074 -157.881 67.6236 7.52493 9.4613 GPRESSURE: 313200 107.424 137.162 66.4479 -47.0904 280.412 -117.088 -1.87605 -24.4722 -16.3998 PRESSAVG: 313200 68.3195 80.0897 -14.0266 -7.09178 80.9348 -155.752 17.2769 52.2771 -50.323 GPRESSAVG: 313200 68.9466 67.4538 -17.9795 -0.789029 81.0193 -156.11 19.3166 55.1726 -50.4278 TIMING: 313200 CPU: 949.668, 0.00291757/step Wall: 949.668, 0.00291757/step, 0.151389 hours remaining, 205.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 313200 751.1242 2078.5211 1983.7691 118.7123 -206319.8410 18030.5463 110.1679 0.0000 34202.2537 -149044.7465 298.6968 -183247.0002 -148954.5505 299.6071 86.7351 123.8117 557333.2513 32.9771 33.1793 PRESSURE: 313240 7.10514 59.7366 -44.403 10.2021 89.3927 81.9972 17.7052 134.315 -241.417 GPRESSURE: 313240 63.4997 29.3502 -63.3646 -16.4195 130.137 62.7692 37.319 98.7494 -237.9 PRESSAVG: 313240 13.1906 36.7146 2.62836 -32.6156 127.348 -12.8319 65.9508 108.309 -156.116 GPRESSAVG: 313240 15.5637 31.5482 -6.89042 -36.5368 122.516 -10.4791 73.8023 94.5882 -152.82 TIMING: 313240 CPU: 949.786, 0.00293964/step Wall: 949.786, 0.00293964/step, 0.152502 hours remaining, 205.960938 MB of memory in use. ENERGY: 313240 731.1708 2118.4731 1997.9472 127.9912 -206251.2729 17846.2743 115.8960 0.0000 34325.4406 -148988.0798 299.7726 -183313.5203 -148897.6948 299.2879 -48.3064 -14.7543 557346.1755 -5.1925 -4.9135 PRESSURE: 313280 -245.605 118.349 -218.429 143.308 1.33362 176.839 -111.316 123.902 -290.297 GPRESSURE: 313280 -240.252 63.329 -230.891 166.746 81.5497 104.439 -150.533 129.836 -272.335 PRESSAVG: 313280 140.243 30.1109 -137.19 13.3859 116.859 128.053 -55.1582 110.991 -194.608 GPRESSAVG: 313280 139.108 34.5746 -129.755 20.8986 119.655 122.786 -60.1227 123.414 -196.346 TIMING: 313280 CPU: 949.902, 0.00290924/step Wall: 949.902, 0.00290924/step, 0.150892 hours remaining, 205.960938 MB of memory in use. ENERGY: 313280 718.7432 2032.9203 2014.4342 126.6810 -205880.0859 17549.8171 112.6537 0.0000 34253.1091 -149071.7271 299.1409 -183324.8362 -148969.6209 299.5787 -178.1893 -143.6790 559274.0414 20.8313 20.8055 PRESSURE: 313320 -288.95 -6.03796 2.86588 72.3203 -191.793 224.067 -2.82562 123.129 -360.199 GPRESSURE: 313320 -240.155 11.5913 3.14322 95.3479 -149.036 304.95 -55.9288 87.5581 -349.589 PRESSAVG: 313320 -23.8446 77.3677 -62.0807 139.955 -26.6563 70.7449 -5.96766 -9.43144 -73.2342 GPRESSAVG: 313320 -28.4397 75.0765 -64.7787 134.738 -26.5358 70.842 -7.81954 -3.12187 -67.4569 TIMING: 313320 CPU: 950.017, 0.00287426/step Wall: 950.017, 0.00287426/step, 0.149046 hours remaining, 205.960938 MB of memory in use. ENERGY: 313320 745.0951 2101.6027 1996.2857 108.8597 -206085.4882 17493.2526 110.4329 0.0000 34446.6958 -149083.2638 300.8316 -183529.9596 -148992.8646 299.4369 -280.3139 -246.2601 558880.4439 -41.2450 -40.8108 PRESSURE: 313360 40.8538 -40.0928 86.6088 -37.9282 -0.970826 166.496 -13.287 91.4959 -28.4684 GPRESSURE: 313360 42.9966 17.1582 15.4852 -80.5299 -21.1449 193.343 41.0471 -51.998 86.9396 PRESSAVG: 313360 -134.766 -32.1228 -25.6499 3.25443 73.4677 238.159 -95.3469 161.751 34.398 GPRESSAVG: 313360 -132.573 -35.0154 -20.8807 2.92006 74.3935 241.658 -91.3049 155.702 29.598 TIMING: 313360 CPU: 950.133, 0.00289104/step Wall: 950.133, 0.00289104/step, 0.149884 hours remaining, 205.960938 MB of memory in use. ENERGY: 313360 712.2753 2086.4115 2013.2912 116.4143 -206487.6491 18074.5023 119.4609 0.0000 34226.7363 -149138.5573 298.9106 -183365.2936 -149039.9195 300.1720 3.8049 36.2638 558385.1125 -8.9667 -9.5272 PRESSURE: 313400 169.16 -66.0004 24.7326 -75.6031 66.3657 -15.8049 -40.8439 -86.8792 36.4419 GPRESSURE: 313400 208.12 1.7564 -10.7105 -154.923 81.0096 -7.86583 -36.7888 0.537059 69.983 PRESSAVG: 313400 81.5379 17.2261 146.074 12.3274 13.3837 53.5689 53.0242 -22.2428 -94.7845 GPRESSAVG: 313400 85.5235 21.6224 136.535 16.5076 11.1573 53.2354 49.3878 -13.5913 -97.254 TIMING: 313400 CPU: 950.249, 0.00290049/step Wall: 950.249, 0.00290049/step, 0.150342 hours remaining, 205.960938 MB of memory in use. ENERGY: 313400 755.9456 2082.0209 1995.0906 112.4165 -206751.0770 18256.0536 121.1429 0.0000 34346.9550 -149081.4519 299.9605 -183428.4069 -148981.3581 300.1901 90.6559 119.7041 558040.8578 0.0457 -0.1911 PRESSURE: 313440 -155.601 228.429 158.063 172.174 98.3669 -137.253 130.49 -155.301 -241.109 GPRESSURE: 313440 -125.121 190.213 148.799 138.749 97.8322 -71.5543 122.556 -191.539 -183.836 PRESSAVG: 313440 -31.3205 3.33535 73.9321 -27.4596 145.793 -62.8405 25.1968 -106.74 -82.2168 GPRESSAVG: 313440 -31.0833 0.934854 82.3638 -30.3345 146.74 -67.1361 31.8901 -101.689 -83.2063 TIMING: 313440 CPU: 950.364, 0.00288636/step Wall: 950.364, 0.00288636/step, 0.149578 hours remaining, 206.164062 MB of memory in use. ENERGY: 313440 751.8314 2084.8581 1981.2085 104.9664 -206283.6636 17979.6102 120.6364 0.0000 34157.0195 -149103.5329 298.3017 -183260.5524 -149010.8272 299.7761 -99.4479 -70.3750 558697.3067 10.7519 10.8168 PRESSURE: 313480 109.073 -38.5693 -96.0463 -39.4452 83.6662 -49.107 -90.8256 31.9628 33.7428 GPRESSURE: 313480 158.899 -83.9519 -40.6456 95.5606 25.7172 -37.6999 -117.151 -29.2535 138.494 PRESSAVG: 313480 -67.923 -49.43 23.3563 -75.3354 -4.40621 -99.0555 35.361 -62.6906 46.5733 GPRESSAVG: 313480 -68.305 -45.2388 21.0729 -81.394 -6.47511 -99.2806 35.2305 -61.9713 47.6972 TIMING: 313480 CPU: 950.478, 0.00284398/step Wall: 950.478, 0.00284398/step, 0.14735 hours remaining, 206.164062 MB of memory in use. ENERGY: 313480 696.6338 2064.7848 1980.8067 118.7897 -206499.9763 18081.5052 109.6854 0.0000 34372.9166 -149074.8541 300.1872 -183447.7707 -148976.2615 298.5081 75.4941 107.7034 557594.6757 -8.5853 -9.0276 PRESSURE: 313520 -361.68 -200.442 116.491 -152.019 -95.5238 -25.526 66.2763 132.23 -81.3304 GPRESSURE: 313520 -351.912 -214.717 142.837 -171.45 -9.82485 -104.863 123.986 82.316 -71.287 PRESSAVG: 313520 -32.2411 -81.4621 136.701 -59.1071 42.3246 -92.1572 107.964 32.7311 75.2663 GPRESSAVG: 313520 -34.862 -79.7746 142.27 -62.7498 41.0138 -79.8077 106.545 17.5851 77.6168 TIMING: 313520 CPU: 950.595, 0.00291564/step Wall: 950.595, 0.00291564/step, 0.15103 hours remaining, 206.164062 MB of memory in use. ENERGY: 313520 721.7343 2063.2690 1996.7535 111.1450 -206150.9423 17651.8153 114.5071 0.0000 34398.0110 -149093.7071 300.4064 -183491.7181 -148994.9015 299.0035 -179.5115 -144.3414 557490.4643 28.4499 27.9229 PRESSURE: 313560 -319.234 -134.005 24.2945 -89.0359 -72.0267 -238.667 -2.5492 -113.951 -154.869 GPRESSURE: 313560 -219.491 -172.419 5.97847 -43.2089 -95.863 -219.239 -5.76229 -73.2242 -125.501 PRESSAVG: 313560 -41.738 -150.203 74.7154 -108.483 -70.9492 -121.443 15.9684 33.5179 -102.078 GPRESSAVG: 313560 -40.9153 -154.589 66.4341 -96.1204 -64.4706 -142.456 17.4748 46.0147 -108.398 TIMING: 313560 CPU: 950.711, 0.00290997/step Wall: 950.711, 0.00290997/step, 0.150704 hours remaining, 206.164062 MB of memory in use. ENERGY: 313560 769.0721 2052.3004 1974.8199 112.8412 -205965.1915 17602.0175 121.1311 0.0000 34258.5584 -149074.4509 299.1885 -183333.0093 -148982.7328 299.7619 -182.0433 -146.9515 556432.7232 -71.5884 -71.2613 PRESSURE: 313600 117.587 -136.509 241.964 -73.7316 75.9924 -145.124 201.292 -145.122 89.872 GPRESSURE: 313600 135.492 -96.3207 273.582 -46.7087 148.455 -125.017 116.907 -193.408 98.7242 PRESSAVG: 313600 -43.6373 -125.712 109.212 -59.3775 74.8302 -121.841 90.7916 -56.498 37.6154 GPRESSAVG: 313600 -41.6567 -123.342 118.632 -64.7458 67.2898 -113.798 82.3837 -64.4936 43.3498 TIMING: 313600 CPU: 950.826, 0.00288962/step Wall: 950.826, 0.00288963/step, 0.149618 hours remaining, 206.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 313600 709.1650 2056.1235 1972.2736 114.2109 -205907.6551 17783.1445 120.8708 0.0000 34125.0192 -149026.8476 298.0223 -183151.8667 -148928.6425 299.9251 94.4839 127.5571 555206.4127 22.9361 22.9943 PRESSURE: 313640 -203.549 -188.339 32.5428 -174.255 -6.41317 37.6384 -1.97771 -100.488 -216.75 GPRESSURE: 313640 -255.05 -214.957 60.0096 -164.786 28.9034 17.6745 -14.5038 -67.9763 -95.1893 PRESSAVG: 313640 -36.262 -63.0994 80.7805 -28.4387 -20.6816 28.6239 43.1243 -36.6732 -19.0049 GPRESSAVG: 313640 -37.6141 -71.9292 72.1979 -25.4911 -21.4246 32.9525 45.6971 -34.2643 -17.068 TIMING: 313640 CPU: 950.944, 0.00293403/step Wall: 950.944, 0.00293403/step, 0.151885 hours remaining, 206.164062 MB of memory in use. ENERGY: 313640 776.1165 2066.9100 1976.3420 122.9488 -206205.1642 17639.3949 120.0646 0.0000 34438.4515 -149064.9360 300.7596 -183503.3875 -148970.8530 298.5897 -142.2374 -107.1118 556365.8089 -25.3161 -25.3689 PRESSURE: 313680 -63.2345 64.878 31.1595 69.4701 11.8897 314.516 22.0011 114.788 182.165 GPRESSURE: 313680 -62.1205 56.1823 32.9998 -11.4938 79.1515 386.457 36.2347 -42.7684 208.829 PRESSAVG: 313680 -78.9392 -0.47361 -4.36127 0.693312 -6.37315 154.083 -38.6458 -38.0982 -20.6208 GPRESSAVG: 313680 -81.546 10.2018 -0.144405 -7.43581 -1.1067 163.535 -43.2799 -40.2056 -23.1639 TIMING: 313680 CPU: 951.061, 0.00293146/step Wall: 951.061, 0.00293146/step, 0.151719 hours remaining, 206.164062 MB of memory in use. ENERGY: 313680 701.1125 2086.9595 2016.2072 105.7791 -206494.1924 17937.6773 112.5429 0.0000 34481.2190 -149052.6950 301.1331 -183533.9139 -148953.4586 299.4997 43.6067 75.2865 556054.6514 -35.3110 -35.2722 PRESSURE: 313720 5.4452 33.4887 -164.407 56.2794 -16.0886 220.092 -76.6696 26.452 304.991 GPRESSURE: 313720 24.5772 15.3451 -158.918 -7.11149 52.5494 175.196 -56.973 -2.27424 325.337 PRESSAVG: 313720 20.3101 -28.4639 0.15213 -12.9395 -9.60995 271.226 49.5022 72.2851 149.268 GPRESSAVG: 313720 23.6489 -34.6916 6.78782 -7.33249 -10.5732 261.664 56.6113 69.6294 148.28 TIMING: 313720 CPU: 951.178, 0.00292239/step Wall: 951.178, 0.00292239/step, 0.151217 hours remaining, 206.164062 MB of memory in use. ENERGY: 313720 692.7407 2091.4287 1998.3427 122.1944 -206096.3003 17883.7259 120.8549 0.0000 34048.7805 -149138.2325 297.3565 -183187.0130 -149049.0566 300.0125 98.1160 134.1545 557173.7720 53.3227 53.7852 PRESSURE: 313760 -96.0579 -139.908 -130.595 -85.8672 144.816 -72.3832 -7.13084 -166.662 7.08672 GPRESSURE: 313760 10.5162 -191.864 -139.851 -163.863 134.848 -87.6864 -45.8261 -151.573 6.32043 PRESSAVG: 313760 -141.569 9.07032 24.5136 46.009 122.466 150.747 132.854 -0.33638 -69.3305 GPRESSAVG: 313760 -144.204 17.1868 20.0227 46.5151 118.28 153.097 127.094 4.89031 -64.3944 TIMING: 313760 CPU: 951.295, 0.0029232/step Wall: 951.295, 0.00292319/step, 0.151227 hours remaining, 206.164062 MB of memory in use. ENERGY: 313760 749.8569 2115.9039 1987.2461 120.5541 -206161.0408 17803.3780 126.0885 0.0000 34165.5521 -149092.4611 298.3763 -183258.0132 -149005.2236 298.4586 18.6150 50.5616 557460.2433 -29.4776 -30.1062 PRESSURE: 313800 123.191 -66.7369 -94.1973 -15.5286 476.285 -13.2659 -22.9117 -8.21703 338.637 GPRESSURE: 313800 187.141 12.7904 -47.884 -13.8694 478.374 -73.9151 -30.55 -2.59444 369.877 PRESSAVG: 313800 -74.5513 -112.992 -87.2572 -61.708 194.939 35.729 9.71495 -9.97887 -8.98618 GPRESSAVG: 313800 -73.6577 -110.342 -93.7604 -71.2063 191.447 36.334 22.9436 -25.1219 -7.98334 TIMING: 313800 CPU: 951.412, 0.0029356/step Wall: 951.412, 0.0029356/step, 0.151836 hours remaining, 206.164062 MB of memory in use. ENERGY: 313800 721.6097 2099.5731 1973.2486 106.3172 -206531.3957 18212.7906 114.7090 0.0000 34221.6020 -149081.5454 298.8658 -183303.1475 -148986.2451 299.6662 312.7043 345.1306 556110.3091 37.1337 36.6018 PRESSURE: 313840 -79.7794 85.1492 -40.3847 130.482 110.036 80.2141 -4.93817 150.226 201.189 GPRESSURE: 313840 -80.9133 15.2795 -91.0034 153.616 167.087 77.348 4.65489 96.5029 234.637 PRESSAVG: 313840 -153.946 -26.0145 51.7192 23.0876 76.2719 -34.9659 113.35 -2.22772 28.4879 GPRESSAVG: 313840 -156.152 -30.1829 56.4751 30.5986 82.3045 -38.9942 101.582 2.54105 24.3092 TIMING: 313840 CPU: 951.529, 0.00292483/step Wall: 951.529, 0.00292482/step, 0.151246 hours remaining, 206.164062 MB of memory in use. ENERGY: 313840 685.0649 2041.8217 1981.1744 113.7716 -206010.1898 17804.2287 117.0956 0.0000 34179.7759 -149087.2571 298.5005 -183267.0329 -148983.5126 298.6426 77.1488 106.9372 556682.2043 -16.3954 -16.5128 PRESSURE: 313880 -2.34821 11.9916 74.3737 95.4878 112.725 -26.0436 4.72836 58.0668 200.445 GPRESSURE: 313880 39.5125 -27.947 131.079 88.2056 173.699 -59.5924 26.8813 99.4136 191.456 PRESSAVG: 313880 -110.42 38.6811 56.575 101.731 8.5911 -39.8268 44.8237 42.3212 -4.53521 GPRESSAVG: 313880 -108.126 35.7907 58.2179 98.513 12.5985 -40.1107 50.7729 48.4573 -10.9084 TIMING: 313880 CPU: 951.647, 0.00293373/step Wall: 951.647, 0.00293373/step, 0.151674 hours remaining, 206.164062 MB of memory in use. ENERGY: 313880 689.8963 2064.5872 1967.3510 104.9259 -206062.5479 17840.8432 119.5466 0.0000 34258.9608 -149016.4370 299.1920 -183275.3978 -148925.7949 298.9148 103.6075 134.8892 556868.1887 -35.4548 -35.4786 PRESSURE: 313920 -78.4746 69.4255 2.1402 105.407 36.7485 -71.2646 -58.1603 16.2744 29.7464 GPRESSURE: 313920 -69.3483 44.6064 -69.7792 142.087 91.3974 -90.2138 20.5512 65.5204 54.5408 PRESSAVG: 313920 -176.919 106.241 84.2521 166.217 118.085 -7.05049 -0.387101 91.3274 16.0843 GPRESSAVG: 313920 -175.708 116.001 89.0034 169.605 115.184 -9.25878 1.17543 90.5659 18.1682 TIMING: 313920 CPU: 951.763, 0.00291255/step Wall: 951.763, 0.00291255/step, 0.150546 hours remaining, 206.164062 MB of memory in use. ENERGY: 313920 706.5377 2065.7845 1989.8781 105.8998 -206120.1539 17820.5460 112.0463 0.0000 34235.5422 -149083.9194 298.9875 -183319.4615 -148981.8653 298.2655 -3.9932 25.5300 557528.9616 -14.2499 -14.1186 PRESSURE: 313960 -16.759 119.402 88.3674 169.118 217.077 -90.1828 17.1816 -51.2583 302.637 GPRESSURE: 313960 0.456803 114.066 194.072 197.687 319.75 -63.8388 -8.21383 -64.3945 284.513 PRESSAVG: 313960 -84.5291 53.2719 70.2229 95.4732 -133.541 -85.0406 4.72895 -30.2158 151.95 GPRESSAVG: 313960 -85.9896 50.8663 68.8972 93.6296 -134.544 -87.9811 -3.44121 -25.1794 153.778 TIMING: 313960 CPU: 951.88, 0.00291837/step Wall: 951.88, 0.00291837/step, 0.150815 hours remaining, 206.164062 MB of memory in use. ENERGY: 313960 723.7036 2101.1990 2003.6043 108.2620 -206244.9587 18035.0570 106.8926 0.0000 34110.0886 -149056.1515 297.8919 -183166.2401 -148959.4359 298.6598 167.6516 201.5733 556440.4011 -22.0397 -22.2520 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 314000 WRITING COORDINATES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART COORDINATES PRESSURE: 314000 -6.15632 147.639 -3.60712 123.49 31.7554 26.5982 -30.1025 -1.17374 -151.526 GPRESSURE: 314000 17.1776 202.559 18.044 37.4622 65.4833 -51.0409 -51.6406 51.9338 -105.094 PRESSAVG: 314000 -111.453 50.8482 56.9549 64.8032 142.387 -67.2331 3.58337 -57.9798 26.2804 GPRESSAVG: 314000 -111.634 50.1248 49.9791 67.423 146.029 -58.899 10.9933 -60.4565 23.7219 TIMING: 314000 CPU: 952.01, 0.00325375/step Wall: 952.01, 0.00325375/step, 0.16811 hours remaining, 206.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 314000 733.5835 2075.9488 1986.3010 123.3341 -206052.4318 17821.0738 116.2714 0.0000 34138.5810 -149057.3383 298.1407 -183195.9194 -148962.9941 298.9787 -41.9756 -7.4776 557572.0744 19.0715 19.3721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 314000 WRITING VELOCITIES TO RESTART FILE AT STEP 314000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 314040 170.19 60.7518 -55.5241 7.53971 224.39 4.7034 -41.0366 -41.3735 240.441 GPRESSURE: 314040 232.554 -35.0922 -100.407 77.966 248.99 -31.5516 -50.1775 47.4824 254.374 PRESSAVG: 314040 -54.2855 107.822 5.29384 68.3759 -7.93114 24.6535 7.09259 -11.8926 11.6784 GPRESSAVG: 314040 -56.3488 93.0711 7.43258 76.0023 -5.13866 27.4617 9.45337 -17.5572 10.7829 TIMING: 314040 CPU: 952.133, 0.0030617/step Wall: 952.133, 0.0030617/step, 0.158154 hours remaining, 206.164062 MB of memory in use. ENERGY: 314040 714.8795 2068.4993 1969.7142 104.6095 -206568.9349 18160.5308 125.0913 0.0000 34318.0898 -149107.5205 299.7084 -183425.6103 -149010.5662 298.5958 211.6735 245.3059 556882.2767 -16.8461 -16.9015 PRESSURE: 314080 -100.683 -18.0666 -62.066 -110.885 -320.043 5.63213 -34.4683 -68.4539 208.078 GPRESSURE: 314080 -91.2711 -75.6162 -68.3219 -102.121 -262.826 -63.8641 7.15236 -46.8491 249.382 PRESSAVG: 314080 -69.5276 131.281 -94.2259 55.7772 112.37 84.694 -69.7882 35.1016 -24.3421 GPRESSAVG: 314080 -67.751 138.558 -94.6512 55.2109 107.472 75.4185 -78.649 35.0665 -20.6986 TIMING: 314080 CPU: 952.248, 0.00289655/step Wall: 952.248, 0.00289655/step, 0.149591 hours remaining, 206.164062 MB of memory in use. ENERGY: 314080 738.0916 2034.8581 1990.0980 112.0653 -206164.1589 17867.1357 122.1285 0.0000 34181.3413 -149118.4405 298.5142 -183299.7818 -149019.0664 297.9818 -70.8825 -34.9048 557409.6107 6.1668 6.3406 PRESSURE: 314120 131.579 -3.62309 21.6744 -87.4873 119.055 10.3499 43.0642 10.4859 42.6344 GPRESSURE: 314120 194.564 100.122 -68.7837 -117.157 149.168 -8.60079 77.6466 36.7292 43.7781 PRESSAVG: 314120 116.383 32.2816 -41.4685 -60.6272 -51.4189 -83.3428 -22.5316 -133.005 -70.8869 GPRESSAVG: 314120 113.154 32.2015 -42.6553 -63.3984 -49.815 -79.6201 -16.838 -136.551 -69.2303 TIMING: 314120 CPU: 952.364, 0.00288967/step Wall: 952.364, 0.00288967/step, 0.149203 hours remaining, 206.164062 MB of memory in use. ENERGY: 314120 700.1811 2090.5948 1979.8744 103.1689 -206130.2592 17941.9640 119.9068 0.0000 34127.9269 -149066.6422 298.0477 -183194.5691 -148969.1740 298.8172 97.7561 129.1700 557235.9472 -1.9744 -1.9636 PRESSURE: 314160 -16.7116 136.54 22.6809 129.38 -135.482 -86.7655 28.2289 -93.3757 -120.747 GPRESSURE: 314160 7.0774 115.118 -77.7508 104.538 -73.985 -15.3288 17.978 -105.536 -112.354 PRESSAVG: 314160 108.902 75.8471 -52.7585 40.4906 -39.846 28.8081 -25.4084 45.4552 -111.97 GPRESSAVG: 314160 110.723 75.1942 -52.341 37.1686 -43.4342 33.3018 -30.5225 49.2916 -109.584 TIMING: 314160 CPU: 952.48, 0.00289262/step Wall: 952.48, 0.00289262/step, 0.149323 hours remaining, 206.164062 MB of memory in use. ENERGY: 314160 743.2738 2030.8702 1990.7562 106.3132 -205828.6090 17669.8201 118.2953 0.0000 34187.5620 -148981.7182 298.5685 -183169.2802 -148883.2535 298.7813 -90.9801 -59.7539 558443.2862 -14.3045 -14.0985 PRESSURE: 314200 -228.618 -12.9006 184.561 -27.1365 -103.95 37.4267 148.89 54.1837 -381.949 GPRESSURE: 314200 -214.983 50.8786 155.776 -90.2185 -76.1557 43.8976 72.5002 -22.195 -336.672 PRESSAVG: 314200 -123.155 6.543 -52.9365 -3.57331 -3.67362 -49.1236 -69.7323 -59.0916 -8.55542 GPRESSAVG: 314200 -123.026 6.97104 -51.8871 -3.3103 -5.35491 -54.0727 -69.7372 -57.3476 -8.1855 TIMING: 314200 CPU: 952.596, 0.00290341/step Wall: 952.596, 0.00290341/step, 0.149848 hours remaining, 206.164062 MB of memory in use. ENERGY: 314200 751.8600 2084.3201 2001.6829 112.5074 -206186.2755 17812.7098 119.9477 0.0000 34280.4933 -149022.7544 299.3801 -183303.2477 -148929.7020 299.1709 -238.1720 -209.2702 558516.1001 -45.1282 -45.5223 PRESSURE: 314240 46.4386 -30.1568 21.5402 12.4961 167.369 -142.798 31.5244 -162.786 -85.0665 GPRESSURE: 314240 49.0179 18.88 23.0022 -60.3038 214.993 -111.158 83.3984 -124.342 -36.3588 PRESSAVG: 314240 -111.898 -7.66531 116.854 2.11925 113.702 31.5773 107.505 28.0319 -44.7485 GPRESSAVG: 314240 -116.582 -8.33942 113.267 2.44114 121.885 33.1067 112.309 31.3039 -48.3285 TIMING: 314240 CPU: 952.713, 0.00293056/step Wall: 952.713, 0.00293056/step, 0.151217 hours remaining, 206.164062 MB of memory in use. ENERGY: 314240 728.8845 2081.7942 1981.5512 111.2042 -206249.8494 18044.3375 122.4737 0.0000 34129.1831 -149050.4209 298.0586 -183179.6040 -148952.2355 299.4147 42.9137 75.8839 557672.5356 -14.3148 -14.3417 PRESSURE: 314280 -145.089 -24.3645 5.90781 15.9828 -54.952 16.6898 48.0179 89.4888 -52.9499 GPRESSURE: 314280 -91.5033 -77.7539 5.38685 42.1246 1.13048 24.4377 109.225 105.508 -55.795 PRESSAVG: 314280 -178.733 63.7201 7.64188 122.571 81.7688 21.5608 23.2847 43.2648 123.381 GPRESSAVG: 314280 -178.188 74.9395 5.13909 123.165 73.4488 13.3805 35.4559 51.0884 129.951 TIMING: 314280 CPU: 952.83, 0.00292655/step Wall: 952.83, 0.00292655/step, 0.150978 hours remaining, 206.164062 MB of memory in use. ENERGY: 314280 724.3408 2037.1476 1985.1373 112.3106 -206046.2862 17711.8359 119.5476 0.0000 34246.9816 -149108.9849 299.0874 -183355.9664 -149013.7280 299.2959 -84.3303 -48.7226 557099.6322 8.8055 8.4038 PRESSURE: 314320 95.5511 -103.165 -27.9357 -95.2309 348.231 -74.2325 125.65 105.163 267.248 GPRESSURE: 314320 106.038 -98.4168 -33.1328 21.8212 393.013 -145.602 120.079 139.428 307.131 PRESSAVG: 314320 -34.049 47.3699 -5.01087 72.0848 100.954 -39.5836 79.152 107.033 -40.9171 GPRESSAVG: 314320 -29.5467 42.6086 -1.78098 76.9884 103.71 -42.7357 65.9335 97.8077 -49.8122 TIMING: 314320 CPU: 952.945, 0.00286622/step Wall: 952.945, 0.00286622/step, 0.147833 hours remaining, 206.164062 MB of memory in use. ENERGY: 314320 725.0873 2079.2363 1992.3363 110.9410 -206576.4353 18184.1082 121.6006 0.0000 34260.7426 -149102.3830 299.2076 -183363.1256 -149010.3963 299.6193 237.0100 268.7273 556498.5154 8.6626 8.1170 PRESSURE: 314360 57.6232 47.6494 -122.655 33.5954 224.964 -108.235 50.1069 -15.6427 -143.192 GPRESSURE: 314360 92.1403 89.3179 -140.488 18.6898 274.227 -86.3236 61.6858 -25.9309 -122.002 PRESSAVG: 314360 -135.758 -21.7368 -71.9556 -31.5962 130.23 -114.503 104.742 35.1999 -7.52361 GPRESSAVG: 314360 -134.443 -23.1917 -64.1281 -30.3089 127.327 -103.83 102.605 38.6455 -6.93773 TIMING: 314360 CPU: 953.061, 0.00291271/step Wall: 953.061, 0.00291271/step, 0.150199 hours remaining, 206.164062 MB of memory in use. ENERGY: 314360 710.0623 2074.8765 1989.1013 110.6752 -206621.3110 17952.1949 124.7399 0.0000 34523.2330 -149136.4279 301.5000 -183659.6609 -149043.0136 300.0491 46.4651 81.4551 556129.7648 -4.3505 -4.6847 PRESSURE: 314400 -211.413 -191.468 89.4535 -184.522 -4.16865 -21.7678 163.837 -21.8249 -148.797 GPRESSURE: 314400 -160.897 -174.718 15.6067 -227.318 4.24049 -62.2646 170.73 -8.86879 -130.146 PRESSAVG: 314400 26.5991 -7.56689 -187.876 -18.3309 41.1614 -91.2419 -74.2538 -46.0523 -23.3711 GPRESSAVG: 314400 22.6322 -5.66237 -196.363 -31.9429 42.9666 -94.8672 -64.872 -47.0654 -21.1314 TIMING: 314400 CPU: 953.178, 0.00291352/step Wall: 953.178, 0.00291352/step, 0.150208 hours remaining, 206.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 314400 719.6120 2117.6418 2024.0964 108.9872 -206334.1566 17828.4134 124.4091 0.0000 34349.7478 -149061.2489 299.9849 -183410.9967 -148969.8011 300.7969 -121.4597 -95.6007 558195.2543 14.7965 14.8225 PRESSURE: 314440 -4.97458 119.607 -216.082 174.555 -97.4309 -15.4276 -125.192 -29.9283 -317.789 GPRESSURE: 314440 57.1877 179.828 -291.841 78.1353 -101.455 40.2228 -118.812 25.0801 -273.205 PRESSAVG: 314440 -5.08803 -70.6877 -77.2734 -39.2896 143.249 -41.6519 5.61093 -55.2794 -230.205 GPRESSAVG: 314440 -1.7971 -73.4513 -85.5948 -33.395 144.559 -35.4467 8.86685 -61.7602 -234.278 TIMING: 314440 CPU: 953.294, 0.00289453/step Wall: 953.294, 0.00289453/step, 0.149197 hours remaining, 206.164062 MB of memory in use. ENERGY: 314440 750.9312 2067.7593 1984.6884 111.4101 -206277.1632 17857.4865 116.6470 0.0000 34305.1994 -149083.0413 299.5958 -183388.2407 -148993.0665 299.1378 -140.0649 -105.8242 558567.0222 -30.6813 -30.5051 PRESSURE: 314480 -409.02 -205.087 -71.3063 -213.258 246.096 6.82005 -8.82823 -60.1364 -188.15 GPRESSURE: 314480 -337.205 -178.025 -73.3432 -301.09 259.367 36.366 -22.8723 -58.4637 -168.038 PRESSAVG: 314480 61.6014 -103.615 -188.51 -69.2059 109.993 115.496 -105.136 60.8072 -69.3326 GPRESSAVG: 314480 59.1229 -103.357 -170.613 -62.9642 113.888 103.379 -111.524 68.6132 -71.0152 TIMING: 314480 CPU: 953.411, 0.00293171/step Wall: 953.411, 0.00293171/step, 0.151081 hours remaining, 206.164062 MB of memory in use. ENERGY: 314480 722.3556 2078.4884 1988.2020 109.0597 -205918.6373 17617.5702 118.9256 0.0000 34147.9334 -149136.1024 298.2224 -183284.0359 -149037.0902 299.1842 -117.0247 -81.9587 557759.5114 34.0874 33.9986 PRESSURE: 314520 -308.55 180.583 -229.392 84.2191 166.567 89.2525 -219.402 -20.4054 1.29834 GPRESSURE: 314520 -320.408 65.8244 -219.038 42.6513 212.058 127.254 -177.113 32.7571 64.2988 PRESSAVG: 314520 -163.057 37.4229 -62.7086 -20.1928 125.055 109.739 -44.3632 35.1455 48.0427 GPRESSAVG: 314520 -170.053 38.2381 -78.8366 -23.6565 120.74 106.191 -30.4346 35.2333 60.8926 TIMING: 314520 CPU: 953.529, 0.0029629/step Wall: 953.529, 0.0029629/step, 0.152655 hours remaining, 206.164062 MB of memory in use. ENERGY: 314520 710.2712 2052.1351 1977.8175 116.5129 -206292.5413 17869.6915 113.7256 0.0000 34355.6692 -149096.7183 300.0366 -183452.3874 -148997.1804 299.4946 -46.8947 -14.6839 556910.4192 3.3469 3.8601 PRESSURE: 314560 -125.901 -68.809 74.6524 -141.177 -214.096 -165.516 73.5973 -263.9 -188.647 GPRESSURE: 314560 -97.8166 -105.221 99.835 -111.425 -194.099 -182.561 0.0914729 -239.018 -139.942 PRESSAVG: 314560 -120.215 112.079 -106.74 7.95813 -40.3842 50.3931 -102.413 -68.9023 72.6557 GPRESSAVG: 314560 -114.288 106.542 -97.7672 7.81879 -34.6676 59.4632 -106.071 -73.9796 61.303 TIMING: 314560 CPU: 953.647, 0.00293233/step Wall: 953.647, 0.00293233/step, 0.151048 hours remaining, 206.164062 MB of memory in use. ENERGY: 314560 772.3248 2003.7922 1961.8839 107.1445 -205737.6130 17511.6107 119.7064 0.0000 34158.4909 -149102.6594 298.3146 -183261.1503 -149003.4311 299.3788 -176.2147 -143.9524 557564.0660 -29.3146 -29.2176 PRESSURE: 314600 145.524 211.243 -31.6788 179.983 7.45288 -18.2335 -91.9425 -104.486 127.08 GPRESSURE: 314600 215.895 133.846 -13.3092 159.007 45.9063 23.4228 -43.5918 -224.242 122.651 PRESSAVG: 314600 -45.3809 70.6693 24.2008 30.5422 61.3224 2.36261 4.45323 -108.087 61.536 GPRESSAVG: 314600 -38.1913 70.0181 25.3716 26.2349 53.4552 6.96537 -6.03228 -114.996 62.797 TIMING: 314600 CPU: 953.764, 0.00293385/step Wall: 953.764, 0.00293385/step, 0.151093 hours remaining, 206.164062 MB of memory in use. ENERGY: 314600 721.7379 2108.2401 1977.2611 113.9763 -206158.6606 17822.0313 116.6793 0.0000 34179.6281 -149119.1066 298.4992 -183298.7347 -149016.9994 299.4458 93.3525 128.1507 556962.1134 25.8258 26.0203 PRESSURE: 314640 -232.594 -219.587 58.8279 -152.956 40.4674 -30.6696 -96.1787 -43.4735 -8.19989 GPRESSURE: 314640 -145.344 -278.044 133.136 -27.9723 43.1287 -20.2823 -102.95 31.2726 0.671517 PRESSAVG: 314640 -26.3508 -75.1763 36.9529 -64.7373 -24.1915 -73.8114 -80.6025 -105.837 165.39 GPRESSAVG: 314640 -35.7188 -64.2352 40.8058 -64.2154 -17.5151 -78.0093 -75.851 -93.767 166.881 TIMING: 314640 CPU: 953.881, 0.00291442/step Wall: 953.881, 0.00291442/step, 0.15006 hours remaining, 206.164062 MB of memory in use. ENERGY: 314640 703.7993 2068.5917 1974.9224 113.2589 -205910.0885 17538.4767 120.7558 0.0000 34300.7186 -149089.5650 299.5567 -183390.2836 -148999.5497 298.6009 -66.7756 -33.8478 556939.3282 38.2824 37.8823 PRESSURE: 314680 182.344 -72.2218 270.936 55.9802 -137.887 200.378 136.794 122.711 -100.189 GPRESSURE: 314680 157.117 -104.517 308.728 52.2766 -78.877 158.623 67.0826 94.1083 -27.5683 PRESSAVG: 314680 68.7099 -158.904 126.518 -51.4267 -33.8922 99.4037 -24.6109 55.4923 14.7779 GPRESSAVG: 314680 71.3304 -157.279 114.566 -55.3682 -36.4813 100.229 -23.104 50.0313 16.3881 TIMING: 314680 CPU: 953.998, 0.00292616/step Wall: 953.998, 0.00292616/step, 0.150632 hours remaining, 206.164062 MB of memory in use. ENERGY: 314680 766.2113 2051.0430 1978.2866 115.9123 -206066.9111 17787.5009 131.5961 0.0000 34237.0277 -148999.3331 299.0005 -183236.3609 -148909.4296 297.9257 -18.5773 16.8905 556362.0820 16.5319 17.0791 PRESSURE: 314720 -39.5392 -254.881 39.275 -172.854 -162.181 -169.142 -70.862 -173.671 113.754 GPRESSURE: 314720 67.601 -213.736 72.3934 -155.919 -142.794 -196.592 -211.066 -122.759 78.0933 PRESSAVG: 314720 -26.0054 -194.113 120.939 -78.4781 -109.616 69.7302 -10.4084 22.6473 76.1352 GPRESSAVG: 314720 -22.6547 -201.628 124.612 -68.1505 -111.855 70.6719 -15.2724 21.1962 73.6649 TIMING: 314720 CPU: 954.114, 0.00292065/step Wall: 954.114, 0.00292065/step, 0.150316 hours remaining, 206.164062 MB of memory in use. ENERGY: 314720 734.6579 1993.0147 1987.4048 117.3835 -206130.0661 17750.2498 125.7295 0.0000 34342.2907 -149079.3352 299.9198 -183421.6259 -148981.1145 298.7083 -29.3224 0.9667 556442.5738 -19.8288 -20.2816 PRESSURE: 314760 47.0333 -12.1248 -81.9306 -44.9058 95.0846 -8.47326 -117.277 112.492 -230.781 GPRESSURE: 314760 64.9042 -38.5136 -68.8981 -51.2389 152.555 34.3045 -195.973 79.4096 -205.327 PRESSAVG: 314760 63.4033 -51.3368 66.1798 -23.0265 -5.45356 -88.6306 -5.77386 -21.4411 -116.946 GPRESSAVG: 314760 64.2557 -51.5336 68.54 -22.3702 -8.48668 -92.4793 -1.78942 -25.6737 -114.831 TIMING: 314760 CPU: 954.231, 0.00291056/step Wall: 954.231, 0.00291056/step, 0.149764 hours remaining, 206.164062 MB of memory in use. ENERGY: 314760 724.8250 2047.3978 1998.9446 115.1653 -206329.9386 17888.4482 117.2071 0.0000 34328.4635 -149109.4872 299.7990 -183437.9507 -149007.4372 299.4986 -29.5545 4.0443 555850.2261 -19.6655 -19.6872 PRESSURE: 314800 -258.037 199.381 -55.3974 110.161 -175.334 -255.077 -73.8927 -13.4187 -176.161 GPRESSURE: 314800 -235.124 210.929 -93.0111 112.301 -150.803 -336.42 -27.9874 15.6838 -122.941 PRESSAVG: 314800 47.1049 54.5661 -71.7404 -15.5153 -56.0132 -110.387 -81.5254 66.729 -32.8644 GPRESSAVG: 314800 43.717 54.762 -65.2242 -16.6551 -54.5034 -107.935 -84.4776 69.9403 -31.1824 TIMING: 314800 CPU: 954.347, 0.00290552/step Wall: 954.347, 0.00290552/step, 0.149473 hours remaining, 206.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 314800 756.3220 2076.0347 1976.4348 113.0426 -205776.3178 17479.1626 126.5775 0.0000 34151.0034 -149097.7401 298.2492 -183248.7436 -149004.9000 299.2049 -203.1775 -169.6228 556318.6140 -13.9242 -13.9896 PRESSURE: 314840 -113.005 86.3793 -15.4111 17.5752 -168.623 50.4127 -90.1438 253.696 -284.636 GPRESSURE: 314840 -99.3675 61.881 11.5971 22.3576 -108.96 -32.2815 -77.2349 353.082 -249.415 PRESSAVG: 314840 17.1948 109.749 -72.5456 23.2584 -32.2745 -144.088 -117.399 90.1242 -9.2865 GPRESSAVG: 314840 24.7226 114.108 -77.4928 23.9655 -40.0371 -147.11 -116.509 96.947 -8.77103 TIMING: 314840 CPU: 954.463, 0.00290627/step Wall: 954.463, 0.00290627/step, 0.149479 hours remaining, 206.164062 MB of memory in use. ENERGY: 314840 714.4424 2109.6602 1992.2270 108.4794 -206036.0413 17597.0661 120.6688 0.0000 34321.6421 -149071.8553 299.7394 -183393.4974 -148976.0603 298.8639 -188.7546 -152.5808 556175.6765 -8.1221 -8.0285 PRESSURE: 314880 14.015 -13.5165 186.403 -11.0604 154.722 -255.271 -4.72469 -165.053 -229.354 GPRESSURE: 314880 66.1843 -37.6465 240.525 107.933 236.694 -283.917 -54.5424 -147.971 -266.877 PRESSAVG: 314880 73.3246 25.1215 59.7107 -16.0277 87.9411 -127.101 -83.2076 21.2349 -126.961 GPRESSAVG: 314880 66.7223 18.5289 57.3896 -1.38258 100.914 -136.705 -86.9352 26.6674 -133.887 TIMING: 314880 CPU: 954.581, 0.00292914/step Wall: 954.581, 0.00292914/step, 0.150623 hours remaining, 206.164062 MB of memory in use. ENERGY: 314880 679.7142 2110.1242 1995.4151 117.9899 -206326.7774 17780.0692 128.7436 0.0000 34411.3742 -149103.3469 300.5231 -183514.7211 -149007.2731 299.6887 -20.2056 12.0003 556044.3262 11.4348 11.2495 PRESSURE: 314920 99.2908 -15.8405 213.982 33.3467 -250.847 -186.597 86.3597 -219.675 -0.476569 GPRESSURE: 314920 127.654 -0.00912443 164.8 39.9671 -196.542 -162.866 181.907 -213.576 20.2297 PRESSAVG: 314920 83.7823 46.4107 171.272 82.3173 -138.766 -154.817 -4.42007 -130.139 75.2635 GPRESSAVG: 314920 77.5392 43.0639 169.254 80.5669 -135.407 -158.968 -7.28859 -128.065 78.9631 TIMING: 314920 CPU: 954.697, 0.0029017/step Wall: 954.697, 0.0029017/step, 0.14918 hours remaining, 206.164062 MB of memory in use. ENERGY: 314920 744.2098 2064.7622 1978.4119 118.5742 -206078.1095 17694.6612 114.7761 0.0000 34138.1857 -149224.5286 298.1373 -183362.7143 -149130.1659 299.5258 -50.6777 -16.2194 555735.0210 6.7600 7.0317 PRESSURE: 314960 -210.461 -48.6795 -25.2979 56.7285 -45.9715 160.558 -34.8417 69.2146 -47.1528 GPRESSURE: 314960 -183.279 -85.0928 -2.65252 109.099 44.9471 151.159 -62.3844 8.25676 -63.6444 PRESSAVG: 314960 66.6015 -162.117 67.5027 -76.2176 76.2257 67.9032 -10.0709 -7.79488 -12.6994 GPRESSAVG: 314960 73.8203 -149.56 67.972 -82.6673 68.8149 93.311 -5.98863 -14.7888 -14.433 TIMING: 314960 CPU: 954.813, 0.00291213/step Wall: 954.813, 0.00291213/step, 0.149684 hours remaining, 206.164062 MB of memory in use. ENERGY: 314960 704.5682 2066.3436 2004.1117 121.5980 -205922.4353 17574.5234 113.1461 0.0000 34141.8175 -149196.3267 298.1690 -183338.1442 -149097.8713 298.9196 -101.1952 -67.3256 556350.8313 43.3759 42.7341 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 315000 -14.8161 -36.7387 -158.755 5.22081 14.7523 148.951 -79.2674 0.817003 98.6988 GPRESSURE: 315000 33.3385 -95.3611 -199.157 -28.8014 12.8681 146.386 -39.4771 -32.95 153.937 PRESSAVG: 315000 -1.7165 -41.8678 -132.143 32.9887 18.8171 157.051 -88.617 48.0104 -146.038 GPRESSAVG: 315000 -7.17329 -50.8665 -120.691 24.088 22.0783 141.272 -97.883 42.1033 -144.756 TIMING: 315000 CPU: 955.037, 0.00559748/step Wall: 955.037, 0.00559747/step, 0.287648 hours remaining, 206.164062 MB of memory in use. ENERGY: 315000 740.7310 2082.7849 1982.7114 122.2758 -206366.2305 17966.6150 111.0685 0.0000 34189.3827 -149170.6612 298.5844 -183360.0439 -149077.3705 299.3597 32.8783 66.7145 555597.7682 -42.9792 -43.2836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 PRESSURE: 315040 96.9117 56.0957 -48.8112 50.7519 -91.4294 160.551 90.1602 77.2832 254.646 GPRESSURE: 315040 200.881 90.7964 -12.7988 119.453 -30.5975 206.533 24.7293 34.296 185.795 PRESSAVG: 315040 -32.1433 7.13835 -129.6 14.6844 -63.0407 153.28 -11.6221 16.465 11.3425 GPRESSAVG: 315040 -29.8199 6.40866 -136.39 20.0715 -68.8323 157.511 3.85312 23.7037 14.2754 TIMING: 315040 CPU: 955.204, 0.00417841/step Wall: 955.204, 0.00417841/step, 0.214677 hours remaining, 206.164062 MB of memory in use. ENERGY: 315040 732.7241 2081.7628 1978.3586 117.0310 -206383.0456 17939.2227 111.2942 0.0000 34277.7660 -149144.8860 299.3563 -183422.6521 -149047.1004 299.0685 86.7095 118.6928 555029.4326 -27.9472 -28.1256 PRESSURE: 315080 45.5926 22.9493 -99.156 -24.5133 0.18602 -170.203 -7.92663 -142.528 171.922 GPRESSURE: 315080 60.4724 44.2785 -89.7859 -88.8852 85.3161 -232.658 -104.773 -61.4139 168.829 PRESSAVG: 315080 63.7372 -34.2976 -58.2305 -56.8652 -68.6535 -18.9401 50.5569 -47.8139 125.359 GPRESSAVG: 315080 56.5542 -33.1997 -65.5808 -56.7338 -59.661 -30.3404 48.505 -45.0116 123.437 TIMING: 315080 CPU: 955.321, 0.00290953/step Wall: 955.321, 0.00290954/step, 0.149453 hours remaining, 206.164062 MB of memory in use. ENERGY: 315080 712.6998 2047.6814 2001.7994 114.8189 -206442.6053 17984.3813 104.2241 0.0000 34315.6618 -149161.3385 299.6872 -183477.0004 -149062.6307 300.1233 72.5669 104.8725 555207.1498 40.1474 40.1101 PRESSURE: 315120 -232.235 61.8869 -9.57074 -9.27516 186.653 99.2427 33.1026 170.441 -101.44 GPRESSURE: 315120 -146.761 97.7619 -25.7571 -4.16197 190.329 173.531 96.8715 173.893 -95.0848 PRESSAVG: 315120 -15.9739 38.084 -84.8316 -23.2278 7.68566 -45.3092 -3.81976 -3.94672 31.7869 GPRESSAVG: 315120 -14.7659 46.589 -85.8105 -27.1686 1.23253 -23.0777 -5.92221 -11.6186 37.8921 TIMING: 315120 CPU: 955.436, 0.00288325/step Wall: 955.436, 0.00288325/step, 0.148071 hours remaining, 206.164062 MB of memory in use. ENERGY: 315120 704.6604 2068.6751 2013.6822 112.8575 -206102.9488 17647.5593 116.2108 0.0000 34255.9094 -149183.3941 299.1654 -183439.3035 -149081.0118 298.9355 -49.0071 -17.1723 556454.8114 7.8329 8.1196 PRESSURE: 315160 -116.526 135.211 -103.576 100.013 -214.005 -209.843 -112.511 -165.244 -253.661 GPRESSURE: 315160 -77.2721 126.684 2.15957 134.908 -197.761 -198.423 -132.991 -211.43 -209.356 PRESSAVG: 315160 -83.9785 157.225 -59.9965 88.8112 -15.0911 -128.404 -35.0541 -59.4149 1.52203 GPRESSAVG: 315160 -78.8174 150.67 -59.2116 94.1143 -13.7226 -135.656 -35.0942 -60.6694 -4.6097 TIMING: 315160 CPU: 955.554, 0.00295873/step Wall: 955.554, 0.00295873/step, 0.151914 hours remaining, 206.164062 MB of memory in use. ENERGY: 315160 740.7316 2057.5591 2009.7535 114.2546 -205996.3377 17659.3418 111.8329 0.0000 34108.2887 -149194.5756 297.8762 -183302.8643 -149101.5242 298.5766 -194.7307 -161.4628 556768.1826 -32.5159 -32.3832 PRESSURE: 315200 -10.8152 -3.59485 132.427 -3.36617 -130.923 -114.812 -13.7032 -62.2521 -167.098 GPRESSURE: 315200 30.4767 8.47274 85.4417 9.74182 -147.293 -17.4958 -18.4202 -84.6949 -98.669 PRESSAVG: 315200 112.519 43.3744 124.715 25.7655 -73.3658 -128.547 42.6388 -88.7501 28.4328 GPRESSAVG: 315200 116.931 34.2208 132.921 29.387 -82.3938 -133.387 36.05 -87.6734 32.965 TIMING: 315200 CPU: 955.671, 0.00292159/step Wall: 955.671, 0.0029216/step, 0.149975 hours remaining, 206.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 315200 695.4674 2056.0916 1991.9972 102.4411 -206213.2952 17770.0960 116.7327 0.0000 34213.5839 -149266.8853 298.7957 -183480.4691 -149166.0741 299.2928 -102.9454 -71.8285 557052.7163 22.5288 22.5008 PRESSURE: 315240 58.5615 102.621 147.562 183.099 59.9413 -420.898 -96.2628 -268.106 63.3519 GPRESSURE: 315240 73.0951 67.9317 114.211 118.387 127.803 -426.683 -5.51312 -301.515 88.6862 PRESSAVG: 315240 41.1526 72.8868 23.5176 113.369 -12.6595 -201.847 -192.091 -98.6534 69.2341 GPRESSAVG: 315240 34.5578 88.2125 18.2728 109.468 -3.53918 -192.215 -185.521 -97.7074 66.5083 TIMING: 315240 CPU: 955.787, 0.00290834/step Wall: 955.787, 0.00290834/step, 0.149263 hours remaining, 206.164062 MB of memory in use. ENERGY: 315240 703.9290 2048.7099 1969.4621 101.1526 -206356.2491 18012.8473 117.6534 0.0000 34127.3345 -149275.1602 298.0425 -183402.4947 -149183.8344 298.9050 60.6182 96.5280 557490.3375 32.5757 32.5090 PRESSURE: 315280 -141.681 -185.785 20.4448 -118.55 -52.8775 -81.1638 -27.2869 66.569 -208.406 GPRESSURE: 315280 -104.445 -79.9983 -2.36886 -164.279 -24.6167 -95.0512 55.1105 47.2885 -177.721 PRESSAVG: 315280 -63.8429 -25.3524 139.945 53.2154 79.1492 -239.084 -19.7041 -58.9318 43.0263 GPRESSAVG: 315280 -64.8518 -25.3075 139.338 53.4525 81.0074 -238.515 -21.6407 -55.2915 41.1836 TIMING: 315280 CPU: 955.905, 0.00292889/step Wall: 955.905, 0.00292889/step, 0.150285 hours remaining, 206.164062 MB of memory in use. ENERGY: 315280 754.1875 2077.0501 1980.9161 110.9465 -206064.1711 17642.2824 112.3610 0.0000 34112.4329 -149273.9945 297.9124 -183386.4274 -149187.8515 298.1796 -134.3213 -102.2611 557729.4142 19.4442 19.1131 PRESSURE: 315320 1.26208 45.2374 -66.8902 127.071 -215.901 35.5891 -46.5034 71.0982 -255.424 GPRESSURE: 315320 -28.848 15.1869 -2.41132 143.784 -173.699 29.8204 -123.02 129.149 -183.832 PRESSAVG: 315320 -22.4628 -43.0172 -40.0284 33.4837 22.6715 49.5793 -37.2883 142.019 -78.2212 GPRESSAVG: 315320 -21.3175 -53.004 -30.5768 43.6858 18.093 48.2741 -43.4441 138.711 -76.2964 TIMING: 315320 CPU: 956.023, 0.00296325/step Wall: 956.023, 0.00296325/step, 0.152015 hours remaining, 206.164062 MB of memory in use. ENERGY: 315320 711.4915 2114.1115 1969.6569 119.8569 -205699.8195 17479.4505 121.2022 0.0000 33901.2172 -149282.8329 296.0678 -183184.0502 -149187.7430 297.8203 -156.6874 -128.7929 557272.5430 -26.0042 -26.5070 PRESSURE: 315360 30.4156 87.0039 29.0784 96.9394 -411.229 -105.077 -52.1162 -89.8491 -54.3652 GPRESSURE: 315360 67.3114 97.4912 95.7785 94.412 -332.218 -111.894 -59.0538 -52.8018 -70.2515 PRESSAVG: 315360 56.8293 -6.13751 15.1169 44.1661 -211.353 -14.1006 -11.2845 -7.94414 164.764 GPRESSAVG: 315360 58.1465 -4.08281 17.1419 30.8355 -210.128 -9.97359 -11.5021 -7.21232 164.399 TIMING: 315360 CPU: 956.141, 0.00295393/step Wall: 956.141, 0.00295393/step, 0.151504 hours remaining, 206.164062 MB of memory in use. ENERGY: 315360 700.1536 2049.9865 1963.0661 109.3212 -206161.2146 17613.1817 113.3418 0.0000 34309.7009 -149302.4629 299.6352 -183612.1637 -149203.0202 297.6371 -145.0596 -111.7193 557012.8000 3.4134 4.1392 PRESSURE: 315400 -63.2344 349.159 -130.279 286.631 -206.916 2.27124 -240.377 26.2066 -23.0357 GPRESSURE: 315400 -1.95331 346.82 -141.759 284.364 -178.598 -87.488 -213.86 46.0367 -8.93595 PRESSAVG: 315400 -51.0338 100.632 -5.61699 63.1018 -13.8225 -16.2719 -107.269 22.5176 -19.5492 GPRESSAVG: 315400 -53.9575 89.5508 -20.3132 69.7507 -14.0234 -25.3047 -101.005 19.4593 -17.5702 TIMING: 315400 CPU: 956.258, 0.00292724/step Wall: 956.258, 0.00292724/step, 0.150102 hours remaining, 206.164062 MB of memory in use. ENERGY: 315400 759.4122 2099.4150 1972.2301 132.3897 -206328.2575 17812.3052 110.4401 0.0000 34012.1554 -149429.9098 297.0366 -183442.0652 -149335.6005 298.1335 -97.7288 -63.1624 556524.4211 -28.1352 -28.5170 PRESSURE: 315440 -40.4198 -99.8831 0.564622 -150.95 55.6124 -4.82814 -102.425 14.7717 -12.6229 GPRESSURE: 315440 -12.4602 -67.9826 -11.1885 -112.683 37.0422 11.4214 -64.0707 5.66349 85.6897 PRESSAVG: 315440 -24.3842 101.292 -66.267 47.3198 -110.298 24.4424 -167.758 30.0462 139.574 GPRESSAVG: 315440 -24.1395 115.479 -56.1843 39.3206 -110.525 20.0546 -171.097 40.3854 141.042 TIMING: 315440 CPU: 956.376, 0.00293965/step Wall: 956.376, 0.00293965/step, 0.150706 hours remaining, 206.164062 MB of memory in use. ENERGY: 315440 751.2580 2060.7973 1968.2386 119.7615 -206605.0100 18040.6199 121.1051 0.0000 34137.9491 -149405.2805 298.1352 -183543.2296 -149308.3972 298.2572 0.8565 36.7572 556598.5830 1.6307 2.1256 PRESSURE: 315480 -30.6083 0.0221063 90.6464 -95.8596 222.349 211.063 73.82 246.687 -175.697 GPRESSURE: 315480 -3.2722 -95.8266 86.7051 -40.3473 263.611 199.092 17.461 149.723 -160.611 PRESSAVG: 315480 23.9762 83.0613 59.1896 9.97481 -23.3033 137.894 -5.77722 179.248 -121.771 GPRESSAVG: 315480 23.3093 76.93 41.6788 15.241 -19.7926 143.095 9.5117 172.564 -124.974 TIMING: 315480 CPU: 956.493, 0.00292643/step Wall: 956.493, 0.00292643/step, 0.149996 hours remaining, 206.164062 MB of memory in use. ENERGY: 315480 705.5582 2077.8367 1986.6806 112.7126 -206442.2061 17916.3273 120.8837 0.0000 34019.9293 -149502.2777 297.1045 -183522.2070 -149401.8463 297.9961 5.3479 33.2427 556178.1543 -40.3659 -40.4856 PRESSURE: 315520 258.279 122.21 -7.27511 76.7689 382.209 143.668 33.9546 180.128 202.653 GPRESSURE: 315520 293.674 169.028 -11.0912 4.35154 340.169 127.819 75.8814 160.811 319.389 PRESSAVG: 315520 -142.049 54.4365 72.084 -25.8249 138.834 67.6215 81.9113 104.656 38.8506 GPRESSAVG: 315520 -135.046 50.6875 93.9564 -23.1937 133.788 68.7758 71.5999 103.105 37.073 TIMING: 315520 CPU: 956.611, 0.00295411/step Wall: 956.611, 0.00295411/step, 0.151382 hours remaining, 206.164062 MB of memory in use. ENERGY: 315520 712.3497 2061.8719 1985.4397 113.5011 -206813.1315 18216.3693 117.9671 0.0000 34136.0712 -149469.5614 298.1188 -183605.6326 -149377.7473 297.3316 281.0472 317.7441 555559.0804 11.8784 11.9384 PRESSURE: 315560 85.8082 18.2285 -11.497 56.1763 -109.704 131.099 55.686 84.0918 -23.2228 GPRESSURE: 315560 173.081 -23.2247 91.59 -37.1724 -72.2826 132.673 11.5437 68.925 -52.2866 PRESSAVG: 315560 -79.9934 17.093 -100.195 7.95789 108.88 47.3901 -30.7913 49.7893 47.1098 GPRESSAVG: 315560 -80.8645 16.3785 -113.064 8.35302 109.883 49.7538 -22.3749 47.7914 46.8033 TIMING: 315560 CPU: 956.728, 0.00291375/step Wall: 956.728, 0.00291375/step, 0.149281 hours remaining, 206.164062 MB of memory in use. ENERGY: 315560 701.0104 2097.4311 1984.5550 112.2481 -206540.2778 17832.2950 115.1662 0.0000 34255.8139 -149441.7581 299.1645 -183697.5721 -149337.0623 297.4634 -15.7064 16.1707 556782.2159 25.3322 25.2739 PRESSURE: 315600 -102.54 47.5621 113.049 194.257 168.608 268.076 147.689 197.211 -230.52 GPRESSURE: 315600 -72.0712 43.1461 135.515 258.285 223.507 191.688 58.8273 285.126 -217.571 PRESSAVG: 315600 82.1826 27.7215 17.0515 129.098 -16.0753 108.162 69.0655 40.2844 -97.1854 GPRESSAVG: 315600 82.3026 38.7567 18.7971 125.694 -15.4947 112.004 56.6087 44.7242 -98.7054 TIMING: 315600 CPU: 956.845, 0.00292678/step Wall: 956.845, 0.00292678/step, 0.149916 hours remaining, 206.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 315600 722.5899 2063.1318 1976.4210 115.1666 -206505.1091 17902.3924 114.4121 0.0000 34246.2647 -149364.7308 299.0811 -183610.9954 -149260.2363 298.3694 -54.8174 -22.0448 556613.6979 -10.3594 -10.6325 PRESSURE: 315640 214.666 -111.921 61.7735 2.9578 -176.09 -39.2205 38.765 -79.8498 -83.5264 GPRESSURE: 315640 250.327 -90.3858 169.378 -41.9425 -151.09 -26.1353 26.5256 -45.6519 -43.5655 PRESSAVG: 315640 57.6646 -27.0781 6.19939 103.419 -31.8581 103.454 3.76102 40.4781 -22.9038 GPRESSAVG: 315640 52.3573 -34.731 14.7901 103.146 -27.4533 99.5847 3.22409 43.9525 -20.4385 TIMING: 315640 CPU: 956.961, 0.00291236/step Wall: 956.961, 0.00291236/step, 0.149145 hours remaining, 206.164062 MB of memory in use. ENERGY: 315640 732.2909 2029.8392 1970.1860 109.7728 -206285.4102 17695.7685 115.7339 0.0000 34287.7501 -149344.0688 299.4434 -183631.8188 -149242.2610 299.2172 -14.9836 18.5571 556055.8024 0.9676 1.4885 PRESSURE: 315680 -142.173 -182.111 92.9037 -79.6405 179.925 -11.7803 32.5741 -24.0182 40.5565 GPRESSURE: 315680 -79.3116 -150.397 160.146 -50.9688 147.817 -5.51119 8.92374 -58.9564 101.615 PRESSAVG: 315680 27.0564 -49.7228 65.7724 59.5469 -145.042 68.6968 39.1771 34.0207 103.947 GPRESSAVG: 315680 25.1891 -47.4093 59.6278 70.6501 -147.317 68.0297 36.7023 22.1385 107.904 TIMING: 315680 CPU: 957.078, 0.00292153/step Wall: 957.078, 0.00292154/step, 0.149583 hours remaining, 206.164062 MB of memory in use. ENERGY: 315680 734.1400 2004.7519 1969.7253 114.9660 -206620.9811 18025.6762 119.2531 0.0000 34286.9794 -149365.4892 299.4367 -183652.4686 -149268.1154 299.3364 26.1028 56.7068 555868.8134 -4.6795 -4.7411 PRESSURE: 315720 147.612 214.457 98.0536 251.116 -71.3659 -155.766 -26.8674 -90.8857 -206.308 GPRESSURE: 315720 147.182 203.622 166.316 173.983 52.3403 -135.98 -20.6625 -77.4553 -220.982 PRESSAVG: 315720 23.1458 -5.19911 108.754 72.6393 46.9729 -18.4751 12.4429 12.2816 -90.6798 GPRESSAVG: 315720 26.8174 -0.29981 112.563 59.2617 49.613 -25.1968 13.8449 25.4122 -96.1434 TIMING: 315720 CPU: 957.197, 0.00296823/step Wall: 957.197, 0.00296823/step, 0.151941 hours remaining, 206.164062 MB of memory in use. ENERGY: 315720 713.2885 2130.9579 1993.3328 115.3171 -206510.0333 17908.5141 119.7540 0.0000 34282.7626 -149246.1063 299.3999 -183528.8689 -149151.4389 299.4090 -43.3540 -7.1534 555944.6814 -6.8537 -6.5710 PRESSURE: 315760 -210.184 56.4682 -77.6936 44.7922 20.0598 -84.2054 -89.2023 -16.6282 97.8237 GPRESSURE: 315760 -120.859 139.993 -183.905 100.66 13.4431 -131.015 -30.7871 -26.629 121.715 PRESSAVG: 315760 36.4898 92.4289 92.4314 94.5202 118.07 -38.4223 7.8768 32.4059 -0.44647 GPRESSAVG: 315760 39.4774 84.5705 77.7249 96.4328 115.884 -44.6791 17.018 32.3897 -1.76618 TIMING: 315760 CPU: 957.313, 0.00290618/step Wall: 957.313, 0.00290618/step, 0.148732 hours remaining, 206.164062 MB of memory in use. ENERGY: 315760 738.0873 2047.0407 1979.5533 103.4895 -206422.4349 17881.8842 120.0648 0.0000 34358.1659 -149194.1492 300.0584 -183552.3151 -149100.7444 300.1494 -30.7667 4.7666 556475.3911 51.3712 51.1984 PRESSURE: 315800 175.354 177.185 -5.68376 137.364 53.4409 -247.902 73.3299 -144.11 299.869 GPRESSURE: 315800 169.302 146.25 -34.4577 85.0958 141.322 -243.83 51.9069 -149.678 319.196 PRESSAVG: 315800 -29.794 37.4618 -108.121 11.241 -57.7554 -115.821 -58.3011 -20.0819 134.145 GPRESSAVG: 315800 -34.5779 41.409 -93.8149 8.2199 -52.9809 -102.017 -67.1842 -28.5903 134.739 TIMING: 315800 CPU: 957.429, 0.00291015/step Wall: 957.429, 0.00291015/step, 0.148903 hours remaining, 206.164062 MB of memory in use. ENERGY: 315800 705.2824 2057.2721 1940.3525 105.4608 -206411.4559 17991.1116 112.1299 0.0000 34251.5568 -149248.2898 299.1274 -183499.8466 -149149.1174 299.1745 176.2214 209.9402 556500.6718 15.5317 15.7269 PRESSURE: 315840 -85.9168 -174.653 -121.682 -198.216 -252.383 -158.057 -77.7423 -51.9539 -311.572 GPRESSURE: 315840 -74.6652 -176.729 -102.185 -101.261 -202.68 -239.759 -51.7819 -23.2176 -262.746 PRESSAVG: 315840 17.6469 62.8837 -87.366 31.0358 -26.7811 -80.9488 -19.4246 11.4598 129.201 GPRESSAVG: 315840 20.041 54.4188 -93.2009 42.2288 -31.6943 -89.0682 -18.0479 8.56777 131.235 TIMING: 315840 CPU: 957.546, 0.00291859/step Wall: 957.546, 0.00291859/step, 0.149302 hours remaining, 206.164062 MB of memory in use. ENERGY: 315840 762.3666 2056.2805 1966.3051 97.3269 -205915.8975 17596.7150 116.5194 0.0000 34077.3722 -149243.0118 297.6062 -183320.3840 -149150.0895 299.3935 -216.6239 -180.0302 557957.1251 40.0221 39.8606 PRESSURE: 315880 -162.559 -30.8155 -262.247 -49.4159 109.781 92.0519 -210.253 147.81 103.621 GPRESSURE: 315880 -118.413 -85.5301 -223.62 22.8756 97.2714 92.0723 -204.577 136.213 161.486 PRESSAVG: 315880 -128.491 2.20837 -114.964 -16.0716 -78.7859 -32.3123 -68.5482 54.5139 108.907 GPRESSAVG: 315880 -132.718 8.71688 -110.912 -16.1896 -73.4337 -34.3802 -69.6932 65.7037 108.08 TIMING: 315880 CPU: 957.664, 0.00293445/step Wall: 957.664, 0.00293445/step, 0.150081 hours remaining, 206.164062 MB of memory in use. ENERGY: 315880 718.6476 2052.0832 1973.3594 114.3449 -206139.3071 17760.9798 117.8724 0.0000 34159.6141 -149242.4057 298.3244 -183402.0197 -149136.1679 297.8738 16.9476 46.7817 557041.8178 -32.7900 -32.6907 PRESSURE: 315920 -256.093 73.7959 -79.7243 31.8616 73.6427 75.1239 30.0245 91.4267 -171.474 GPRESSURE: 315920 -215.216 70.4799 -78.5266 6.66546 137.153 155.843 35.5186 142.819 -170.652 PRESSAVG: 315920 -46.5311 84.6051 -74.8212 47.7295 129.574 122.443 -10.6666 160.981 -4.95132 GPRESSAVG: 315920 -48.9373 79.0936 -81.3962 47.1915 127.981 138.058 -6.5542 147.282 -0.99391 TIMING: 315920 CPU: 957.781, 0.00294018/step Wall: 957.781, 0.00294018/step, 0.150341 hours remaining, 206.164062 MB of memory in use. ENERGY: 315920 730.1944 2087.3149 1968.1193 121.6989 -205994.7048 17683.1801 114.3499 0.0000 34155.3708 -149134.4766 298.2873 -183289.8474 -149036.4275 299.2579 -117.9749 -82.9050 558027.2749 26.0306 26.0166 PRESSURE: 315960 -104.682 0.838944 29.6506 -28.2323 2.49777 -111.074 18.9159 -79.3467 -10.0855 GPRESSURE: 315960 -152.214 -86.6554 38.0717 49.2145 46.4742 -120.203 -45.9631 -72.3189 90.9779 PRESSAVG: 315960 -28.256 171.688 -121.614 137.923 56.1465 30.7266 -57.2202 54.2845 -52.4959 GPRESSAVG: 315960 -29.0222 176.56 -115.218 136.78 58.5912 21.003 -64.0939 61.9667 -55.2169 TIMING: 315960 CPU: 957.899, 0.00293315/step Wall: 957.899, 0.00293315/step, 0.149949 hours remaining, 206.164062 MB of memory in use. ENERGY: 315960 753.6466 2081.7444 1979.6157 115.0465 -206122.4941 17803.5846 114.7304 0.0000 34135.9249 -149138.2010 298.1175 -183274.1259 -149045.6961 298.8517 -37.4233 -4.9207 557694.6502 -8.2018 -8.5493 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 316000 WRITING COORDINATES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART COORDINATES PRESSURE: 316000 -66.0744 125.529 -81.5112 87.0224 -218.364 -18.7998 -144.405 -34.4495 -163.646 GPRESSURE: 316000 -40.8423 101.353 -16.4278 82.1605 -214.405 71.5528 -192.921 -57.6876 -93.7654 PRESSAVG: 316000 10.7479 32.4622 59.981 -0.651953 39.5328 -2.46906 19.0975 6.29332 -54.6398 GPRESSAVG: 316000 18.0898 40.4121 60.9248 -1.31688 35.4673 6.27094 15.0521 5.81951 -58.6599 TIMING: 316000 CPU: 958.043, 0.00361961/step Wall: 958.043, 0.00361961/step, 0.185002 hours remaining, 206.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 316000 694.3820 2076.1642 1954.6318 114.8058 -206058.4500 17555.3307 112.8494 0.0000 34439.3457 -149110.9403 300.7674 -183550.2860 -149010.3001 299.8117 -149.3616 -116.3377 558070.0406 -1.4530 -1.7009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 316000 WRITING VELOCITIES TO RESTART FILE AT STEP 316000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316040 288.839 1.38056 69.6422 -48.6805 -152.235 -97.1721 -58.9635 -60.2714 139.205 GPRESSURE: 316040 290.719 -54.2524 54.0789 -64.7141 -33.5812 -12.8862 -121.735 27.0976 113.325 PRESSAVG: 316040 25.2462 42.412 14.8835 -4.40545 -54.4771 2.56638 -90.9186 -3.69219 -0.471627 GPRESSAVG: 316040 19.5363 39.9129 15.3985 -17.4092 -52.1509 2.60401 -80.8348 -6.25334 3.98628 TIMING: 316040 CPU: 958.171, 0.0031987/step Wall: 958.171, 0.0031987/step, 0.163453 hours remaining, 206.164062 MB of memory in use. ENERGY: 316040 767.4346 2009.3575 1974.0008 103.4451 -206563.9344 18192.4151 125.5164 0.0000 34265.3534 -149126.4115 299.2479 -183391.7649 -149030.7481 298.9145 91.9365 123.4877 557342.0922 -9.9008 -9.5428 PRESSURE: 316080 230.619 19.068 72.3452 -39.546 -42.7078 -67.7105 79.651 74.6726 280.138 GPRESSURE: 316080 249.828 36.6402 84.9024 -111.631 36.5422 -42.8552 -10.5578 120.544 284.786 PRESSAVG: 316080 202.83 -41.2939 70.7734 -92.756 -162.52 -2.65433 -3.05244 95.4887 97.2885 GPRESSAVG: 316080 206.023 -50.9319 70.7334 -76.8163 -164.765 -10.1268 -5.36808 93.6952 95.1057 TIMING: 316080 CPU: 958.293, 0.00303285/step Wall: 958.293, 0.00303285/step, 0.154945 hours remaining, 206.164062 MB of memory in use. ENERGY: 316080 735.0301 2070.1498 1972.8177 113.1387 -207105.1023 18360.0942 113.7011 0.0000 34515.5158 -149224.6549 301.4326 -183740.1707 -149128.4345 299.1294 156.0163 190.3855 556830.7853 45.8659 45.4547 PRESSURE: 316120 165.499 77.7841 116.701 -17.6631 -92.7349 23.8633 156.509 181.446 222.336 GPRESSURE: 316120 157.689 107.107 139.609 3.52291 -64.1813 8.49458 224.015 179.148 302.642 PRESSAVG: 316120 59.8934 42.1025 -12.9861 -33.6235 -152.327 39.9997 24.8179 188.728 142.844 GPRESSAVG: 316120 57.0028 47.8447 -14.9707 -34.1569 -157.042 40.0176 29.9721 205.022 149.505 TIMING: 316120 CPU: 958.413, 0.00301475/step Wall: 958.413, 0.00301475/step, 0.153987 hours remaining, 206.164062 MB of memory in use. ENERGY: 316120 739.2580 2080.3404 1975.8694 123.8224 -206564.2645 18090.3986 108.8169 0.0000 34340.3223 -149105.4364 299.9026 -183445.7588 -149011.3892 300.4674 98.3666 132.0501 557896.7046 16.8035 16.4885 PRESSURE: 316160 335.151 114.148 -83.0463 45.6227 -166.267 -41.5748 -24.6767 70.2866 213.07 GPRESSURE: 316160 333.834 130.011 -74.5069 -10.613 -135.592 -15.5654 -76.2218 24.7158 283.596 PRESSAVG: 316160 53.6571 -33.5867 -57.6201 -132.172 -101.535 -42.5004 -0.0617617 107.816 59.4011 GPRESSAVG: 316160 59.5507 -29.3482 -58.9888 -142.117 -100.087 -31.692 -4.19675 94.5457 52.5694 TIMING: 316160 CPU: 958.534, 0.00301922/step Wall: 958.534, 0.00301922/step, 0.154181 hours remaining, 206.164062 MB of memory in use. ENERGY: 316160 700.2231 2095.2885 1974.5912 105.2732 -206230.4056 17967.9872 111.4833 0.0000 34125.0909 -149150.4680 298.0229 -183275.5590 -149055.0639 299.4236 127.3178 160.6130 557631.1558 3.8410 4.0112 PRESSURE: 316200 -126.367 -54.7846 217.415 -64.279 -81.9362 54.4382 153.498 116.297 189.86 GPRESSURE: 316200 -106.342 -68.1768 184.551 -102.592 -17.5186 52.2484 193.002 26.8105 203.632 PRESSAVG: 316200 -66.5395 48.0706 154.777 15.5069 -72.4707 -27.6428 142.982 58.7451 282.46 GPRESSAVG: 316200 -65.7549 41.0763 146.809 21.2157 -71.8254 -39.1827 141.074 56.8739 281.266 TIMING: 316200 CPU: 958.651, 0.00293642/step Wall: 958.651, 0.00293642/step, 0.14992 hours remaining, 206.164062 MB of memory in use. ENERGY: 316200 748.8622 2054.6048 1989.9555 99.0420 -206168.3428 17770.7707 113.9483 0.0000 34233.6180 -149157.5413 298.9707 -183391.1593 -149059.7722 299.6105 -6.1478 26.5904 557386.5331 47.8164 47.8953 PRESSURE: 316240 -77.4389 249.007 19.6126 263.248 345.148 -75.9861 -10.1463 -50.4817 -134.469 GPRESSURE: 316240 -82.7967 306.169 -4.77895 166.027 419.67 -139.662 38.5824 -69.9972 -99.5603 PRESSAVG: 316240 -143.185 64.497 69.685 70.8778 108.929 6.19883 19.9594 43.1468 59.5982 GPRESSAVG: 316240 -147.299 72.2558 77.4146 65.3134 112.013 7.07872 23.1817 49.0215 60.0837 TIMING: 316240 CPU: 958.771, 0.00298244/step Wall: 958.771, 0.00298244/step, 0.152237 hours remaining, 206.164062 MB of memory in use. ENERGY: 316240 734.5581 2028.1742 1994.1827 106.9300 -206042.8314 17738.0716 111.6519 0.0000 34204.8255 -149124.4375 298.7192 -183329.2630 -149017.9139 298.6264 44.4135 79.1044 557272.7581 8.4475 8.2661 PRESSURE: 316280 -61.6954 -202.297 -20.8373 -175.537 -192.713 -1.38962 -63.8731 -21.7408 -56.9899 GPRESSURE: 316280 -34.7729 -214.768 36.0912 -213.749 -168.625 -20.1695 -110.216 -131.907 4.07875 PRESSAVG: 316280 36.6283 -10.2513 25.8896 8.97131 -11.1582 25.8335 -4.6776 27.1003 -47.1199 GPRESSAVG: 316280 31.9272 -20.7428 23.0331 17.4704 -10.4603 30.3697 -4.70279 27.3394 -41.5873 TIMING: 316280 CPU: 958.889, 0.00296391/step Wall: 958.889, 0.00296391/step, 0.151258 hours remaining, 206.164062 MB of memory in use. ENERGY: 316280 764.9704 2060.0647 1971.7453 108.6820 -205888.0373 17753.6442 110.4279 0.0000 34086.1444 -149032.3584 297.6828 -183118.5027 -148947.0104 298.2880 -103.7996 -66.4396 556769.8487 -7.2166 -6.7068 LDB: ============= START OF LOAD BALANCING ============== 962.298 LDB: ============== END OF LOAD BALANCING =============== 962.298 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 962.3 PRESSURE: 316320 -115.375 21.1497 45.4117 32.6412 -295.774 25.2026 -20.4673 3.04799 -205.208 GPRESSURE: 316320 -51.6339 50.425 15.7323 -3.73236 -248.413 -47.9039 -23.8608 75.8655 -221.799 PRESSAVG: 316320 -29.3106 -28.5312 23.0275 -5.03771 -137.157 46.7719 -55.3885 18.1195 -39.5917 GPRESSAVG: 316320 -23.4441 -24.8698 27.8057 -10.2393 -137.804 38.8442 -57.6122 14.1244 -45.181 TIMING: 316320 CPU: 959.007, 0.00293529/step Wall: 959.007, 0.00293528/step, 0.149765 hours remaining, 205.324219 MB of memory in use. ENERGY: 316320 738.9624 2097.3346 1960.9611 105.5586 -205632.6209 17330.1686 116.6725 0.0000 34162.3096 -149120.6535 298.3479 -183282.9631 -149026.6727 299.0574 -205.4520 -173.9486 557127.0271 -68.6865 -68.8097 PRESSURE: 316360 100.738 -12.6563 58.7041 -43.3707 178.621 40.7642 14.2782 -107.273 381.362 GPRESSURE: 316360 155.438 -20.8542 35.3048 -70.8952 214.331 75.8642 -37.1726 -21.1473 382.105 PRESSAVG: 316360 -18.6687 4.54811 -13.0659 -7.94195 31.3103 -10.2888 -60.0781 -75.7888 124.129 GPRESSAVG: 316360 -17.545 3.28774 -18.4005 -1.9862 34.2609 -1.59026 -51.5425 -79.9719 118.928 TIMING: 316360 CPU: 959.123, 0.00290121/step Wall: 959.123, 0.00290121/step, 0.147994 hours remaining, 205.324219 MB of memory in use. ENERGY: 316360 727.7967 2117.2072 1965.9568 110.2698 -206226.6197 17931.6243 111.1398 0.0000 34134.7405 -149127.8847 298.1072 -183262.6252 -149032.6076 298.9521 220.2404 250.6251 555625.5593 45.5902 45.2147 LDB: ============= START OF LOAD BALANCING ============== 962.59 LDB: Largest compute 4827 load 0.028486 is 24.2% of average load 0.117890 LDB: Average compute 0.001717 is 1.5% of average load 0.117890 LDB: TIME 962.592 LOAD: AVG 0.11789 MAX 0.161008 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.324 MB LDB: TIME 962.593 LOAD: AVG 0.11789 MAX 0.161008 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.324 MB LDB: TIME 962.593 LOAD: AVG 0.11789 MAX 0.161008 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 962.595 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 962.599 PRESSURE: 316400 -143.046 -2.08753 -196.258 -83.0188 -144.351 -32.6815 -165.005 -125.306 -26.4224 GPRESSURE: 316400 -139.37 -42.9488 -173.331 -56.8191 -97.4668 -7.21311 -198.846 -106.557 29.0794 PRESSAVG: 316400 -61.2564 -14.1472 -42.1059 -73.9894 -10.7283 111.642 -45.3174 -25.3278 102.075 GPRESSAVG: 316400 -70.1676 -16.9883 -45.5787 -76.5125 -10.6614 105.563 -45.4049 -24.5559 110.505 TIMING: 316400 CPU: 959.248, 0.00312931/step Wall: 959.248, 0.00312931/step, 0.159595 hours remaining, 206.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 316400 728.1136 2028.5418 1960.1855 117.1252 -205670.4679 17594.5232 109.0829 0.0000 34167.7382 -148965.1575 298.3954 -183132.8957 -148869.8961 298.5820 -104.6066 -69.2525 556830.4450 10.0301 9.8922 PRESSURE: 316440 -41.5321 118.299 -94.3309 22.0273 -265.332 74.8138 -84.0617 72.5052 -211.851 GPRESSURE: 316440 39.3065 113.086 -140.736 7.43987 -261.25 55.9568 -60.8266 114.268 -187.38 PRESSAVG: 316440 86.5826 83.1595 -131.688 7.04223 -36.9666 84.6431 -111.575 53.0784 -55.0793 GPRESSAVG: 316440 90.7315 79.8596 -125.268 12.8807 -43.6286 91.5556 -125.366 48.0909 -52.9921 TIMING: 316440 CPU: 959.365, 0.00292202/step Wall: 959.365, 0.00292202/step, 0.14899 hours remaining, 206.550781 MB of memory in use. ENERGY: 316440 762.0237 2073.5435 1951.7378 110.1412 -205684.8352 17578.7926 113.6368 0.0000 34175.8708 -148919.0889 298.4664 -183094.9597 -148818.6965 299.6212 -172.9049 -136.4411 557321.6125 -1.8211 -1.9630 PRESSURE: 316480 -207.716 197.4 -53.8592 105.082 -226.569 -19.4375 -37.2143 13.4182 -249.234 GPRESSURE: 316480 -184.964 161.596 -112.774 185.485 -144.145 -17.6917 -56.348 -51.5462 -256.524 PRESSAVG: 316480 44.4002 110.732 -49.98 7.01055 -97.1378 7.00087 -34.0861 7.51477 -16.7588 GPRESSAVG: 316480 46.2456 117.491 -56.5403 -3.23191 -91.7586 3.79468 -33.2583 10.8009 -23.7173 TIMING: 316480 CPU: 959.482, 0.0029399/step Wall: 959.482, 0.00293991/step, 0.14987 hours remaining, 206.656250 MB of memory in use. ENERGY: 316480 731.1728 2048.3011 1993.7042 117.2784 -205557.8337 17539.6923 110.5962 0.0000 34143.1686 -148873.9203 298.1808 -183017.0889 -148779.0370 299.4478 -227.8395 -195.2109 558087.5813 -23.1655 -23.0768 PRESSURE: 316520 -121.231 239.357 -253.038 126.039 30.9311 -91.9174 -210.078 11.1823 -45.3367 GPRESSURE: 316520 -34.9997 215.748 -240.055 115.635 25.5565 -92.2498 -225.028 40.3769 -30.0606 PRESSAVG: 316520 33.0229 71.1576 -153.942 -31.9828 22.9212 -0.721215 -119.509 75.8547 -10.9456 GPRESSAVG: 316520 32.7766 74.5413 -147.479 -34.0682 18.4776 -1.29684 -115 80.4132 -6.35177 TIMING: 316520 CPU: 959.601, 0.00295476/step Wall: 959.601, 0.00295476/step, 0.150594 hours remaining, 206.656250 MB of memory in use. ENERGY: 316520 732.8711 2038.6782 1951.9149 95.0827 -205849.5563 17732.9936 115.2007 0.0000 34338.3203 -148844.4948 299.8851 -183182.8151 -148750.7593 299.2475 -45.2121 -13.1679 557984.0088 14.9995 14.9675 PRESSURE: 316560 -129.849 63.6103 10.9259 -60.9397 24.0283 -30.3008 46.7461 3.44348 -313.546 GPRESSURE: 316560 -92.3556 53.4283 -8.40914 23.5235 59.4888 -51.3355 92.3663 73.4144 -288.898 PRESSAVG: 316560 106.178 59.3971 5.19336 -66.2343 -88.6677 -69.1553 42.9154 13.8915 -57.4876 GPRESSAVG: 316560 107.332 64.4107 2.52428 -67.0727 -87.1424 -68.7806 45.0489 15.9563 -60.7063 TIMING: 316560 CPU: 959.719, 0.00295639/step Wall: 959.719, 0.00295639/step, 0.150645 hours remaining, 206.656250 MB of memory in use. ENERGY: 316560 728.8338 2090.9728 1996.2442 111.3739 -205866.9642 17775.5983 114.4386 0.0000 34160.1732 -148889.3293 298.3293 -183049.5025 -148798.8312 300.0697 -139.7889 -107.2550 557284.6207 -13.3259 -13.5057 PRESSURE: 316600 -95.7815 -0.736497 -78.6013 -83.9543 240.68 114.014 -53.1135 25.8428 18.6873 GPRESSURE: 316600 -46.238 -60.5303 -68.4956 -62.7755 258.302 48.2891 -64.474 92.4186 41.5593 PRESSAVG: 316600 18.0756 37.4199 -21.008 -59.4026 224.876 44.2913 9.17042 6.09366 -171.105 GPRESSAVG: 316600 16.7124 30.4256 -15.9576 -62.2438 223.741 44.4889 4.70168 -0.194443 -169.702 TIMING: 316600 CPU: 959.836, 0.00292607/step Wall: 959.836, 0.00292607/step, 0.149067 hours remaining, 206.656250 MB of memory in use. ENERGY: 316600 728.5991 2095.2115 1958.1166 116.2828 -206158.7487 17988.9532 115.6779 0.0000 34267.8786 -148888.0290 299.2699 -183155.9076 -148793.0563 299.0672 54.5284 84.5412 556925.3377 23.9489 23.5840 PRESSURE: 316640 -232.605 59.9825 92.2381 27.8423 183.011 64.585 105.362 -68.1783 0.291496 GPRESSURE: 316640 -227.866 141.593 125.277 16.5582 200.187 52.5736 129.668 -60.875 75.9992 PRESSAVG: 316640 -133.734 107.435 86.8547 42.1975 168.346 108.16 85.2276 -7.17553 14.7275 GPRESSAVG: 316640 -135.341 111.731 88.3441 46.7377 167.481 104.895 84.9425 5.34185 16.9815 TIMING: 316640 CPU: 959.953, 0.00292367/step Wall: 959.953, 0.00292367/step, 0.148912 hours remaining, 206.656250 MB of memory in use. ENERGY: 316640 729.2308 2150.5378 1985.4554 121.2646 -205979.6879 17733.0271 111.2568 0.0000 34235.4565 -148913.4589 298.9868 -183148.9154 -148815.7504 299.4441 -16.4340 16.1069 557863.1662 16.4465 16.3741 PRESSURE: 316680 -280.235 128.408 -106.955 181.576 -136.305 200.54 -51.3333 63.8096 104.77 GPRESSURE: 316680 -272.296 186.602 -32.1271 159.74 -110.892 165.339 26.5187 127.198 160.004 PRESSAVG: 316680 -171.941 18.9235 -14.3434 29.5187 170.883 157.22 42.7142 26.8158 -5.83127 GPRESSAVG: 316680 -171.702 21.6603 -15.0374 31.4241 165.795 155.604 47.3197 26.1138 -1.43765 TIMING: 316680 CPU: 960.07, 0.00293997/step Wall: 960.07, 0.00293997/step, 0.14971 hours remaining, 206.656250 MB of memory in use. ENERGY: 316680 718.9368 2047.2940 1987.5141 118.6615 -205504.7572 17297.3295 120.4722 0.0000 34291.0944 -148923.4547 299.4727 -183214.5491 -148820.9997 298.5285 -103.9234 -74.3948 558221.4672 -2.2963 -2.4482 PRESSURE: 316720 -72.5357 -167.54 -103.736 -95.6811 -225.682 149.46 -90.6691 35.7329 183.454 GPRESSURE: 316720 -53.3642 -98.9513 -22.72 -80.6563 -148.801 98.3522 -61.0983 52.3601 179.206 PRESSAVG: 316720 -66.9344 -57.5766 -42.7819 13.1549 -117.181 129.474 -6.14736 -4.55218 56.6105 GPRESSAVG: 316720 -62.7718 -52.9838 -38.1583 9.95514 -111.634 141.677 -8.58913 -7.85643 46.4442 TIMING: 316720 CPU: 960.187, 0.0029216/step Wall: 960.187, 0.0029216/step, 0.148742 hours remaining, 206.656250 MB of memory in use. ENERGY: 316720 752.4769 2032.9185 1984.8907 120.8772 -206020.2679 17830.3514 128.5896 0.0000 34226.9904 -148943.1733 298.9128 -183170.1637 -148841.5514 299.2638 -38.2548 -7.6530 558357.6411 -42.5017 -42.6540 PRESSURE: 316760 -62.2146 13.3689 7.80694 43.7048 -88.4682 196.202 -29.8667 159.045 176.821 GPRESSURE: 316760 -88.9814 9.26767 49.3753 26.3449 -12.7021 165.627 -79.9454 204.442 231.687 PRESSAVG: 316760 -97.1316 -93.2095 33.8504 -37.3125 -118.525 174.986 16.0254 101.994 145.519 GPRESSAVG: 316760 -97.8434 -99.4926 22.1339 -40.2523 -123.497 168.314 17.0292 94.4492 151.088 TIMING: 316760 CPU: 960.304, 0.00291675/step Wall: 960.304, 0.00291675/step, 0.148462 hours remaining, 206.656250 MB of memory in use. ENERGY: 316760 734.3012 2076.2788 1980.7703 112.7265 -206213.4108 17985.8979 130.1897 0.0000 34356.7337 -148836.5126 300.0459 -183193.2463 -148744.8092 300.5214 8.7128 43.3344 557797.7944 -23.3791 -23.4175 PRESSURE: 316800 -134.498 48.8105 191.191 0.597908 7.81563 -68.0581 90.7773 32.3188 290.771 GPRESSURE: 316800 -49.2625 -62.9753 108.728 -12.9464 104.975 -133.16 176.894 46.6151 218.297 PRESSAVG: 316800 -62.6395 -11.1012 126.659 -22.6076 -106.778 69.0068 60.9537 117.212 228.053 GPRESSAVG: 316800 -68.8494 -8.56102 130.102 -20.6234 -91.9137 67.9988 67.2794 122.568 219.286 TIMING: 316800 CPU: 960.421, 0.00291771/step Wall: 960.421, 0.00291771/step, 0.148479 hours remaining, 206.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 316800 730.1374 2091.6762 2002.7325 116.7774 -206147.0560 18072.4920 124.7871 0.0000 34186.1808 -148822.2726 298.5564 -183008.4534 -148727.0707 299.3703 54.6962 91.3367 557907.0690 19.5452 19.5076 PRESSURE: 316840 -84.72 -46.0591 212.842 -33.5117 35.8013 145.238 131.305 303.786 -169.037 GPRESSURE: 316840 -62.1673 39.6316 138.122 -37.1337 61.3893 195.159 171.039 247.503 -120.701 PRESSAVG: 316840 -99.4547 -45.5612 154.198 -79.1324 80.9026 71.7569 40.8684 202.89 -27.682 GPRESSAVG: 316840 -92.9757 -52.5586 159.999 -80.8897 63.662 78.2707 33.8791 193.729 -17.7074 TIMING: 316840 CPU: 960.536, 0.00287149/step Wall: 960.536, 0.00287149/step, 0.146095 hours remaining, 206.859375 MB of memory in use. ENERGY: 316840 743.0240 2024.2231 1995.3466 111.5437 -205852.5917 17770.8235 120.1296 0.0000 34266.7848 -148820.7164 299.2604 -183087.5012 -148716.6446 299.5731 -72.6517 -40.4931 557964.6937 -15.4114 -15.6737 PRESSURE: 316880 -304.176 -104.285 160.814 -70.2233 -58.4542 -67.7776 73.0818 -24.809 -254.55 GPRESSURE: 316880 -264.017 -139.962 63.4235 27.4675 -6.82965 -142.174 51.7182 14.2358 -244.912 PRESSAVG: 316880 -45.2836 -226.638 117.407 -191.614 -45.537 86.6277 25.3843 186.415 18.4018 GPRESSAVG: 316880 -46.2189 -225.202 118.912 -182.171 -39.5173 79.5503 27.6299 196.185 12.6124 TIMING: 316880 CPU: 960.652, 0.00291333/step Wall: 960.652, 0.00291333/step, 0.148191 hours remaining, 206.859375 MB of memory in use. ENERGY: 316880 707.4557 2109.2231 1967.8640 115.9084 -205602.5410 17533.5651 115.3778 0.0000 34303.9821 -148749.1649 299.5852 -183053.1470 -148654.1204 300.3029 -205.7265 -171.9196 559095.0551 -24.1396 -24.3746 PRESSURE: 316920 -250.492 56.7265 17.343 41.05 45.8625 -41.8966 -4.2609 -95.017 -88.5592 GPRESSURE: 316920 -227.768 12.1982 19.097 136.083 85.0757 -87.1717 -8.78849 9.78423 -47.6209 PRESSAVG: 316920 -102.456 -184.207 80.6855 -166.013 139.411 42.8825 21.6556 30.6873 -128.238 GPRESSAVG: 316920 -108.169 -181.764 63.2836 -168.153 147.269 44.0027 24.6441 27.874 -130.034 TIMING: 316920 CPU: 960.77, 0.0029615/step Wall: 960.77, 0.0029615/step, 0.150609 hours remaining, 206.859375 MB of memory in use. ENERGY: 316920 771.5078 2053.2418 1976.6659 117.2345 -205621.5340 17516.2891 113.3677 0.0000 34318.2697 -148754.9574 299.7100 -183073.2271 -148659.4569 299.8361 -97.7297 -63.4376 559637.7269 -30.4280 -30.3112 PRESSURE: 316960 47.71 -73.6985 -290.665 -110.717 -113.326 47.6578 -186.744 -64.577 -70.2096 GPRESSURE: 316960 59.7503 -41.5437 -167.51 -113.393 -89.6837 62.3428 -189.285 -35.2559 -11.7544 PRESSAVG: 316960 -52.9245 34.0461 -43.5236 9.63357 -31.9342 -24.577 2.43703 -102.784 -24.3854 GPRESSAVG: 316960 -51.0238 30.6538 -22.0818 10.5272 -34.8684 -21.75 3.206 -108.612 -24.0401 TIMING: 316960 CPU: 960.887, 0.00292234/step Wall: 960.887, 0.00292234/step, 0.148585 hours remaining, 206.859375 MB of memory in use. ENERGY: 316960 728.7343 2108.7565 1983.7445 118.9563 -206054.6421 17778.4963 111.8000 0.0000 34416.7861 -148807.3682 300.5704 -183224.1543 -148704.3618 300.5852 -45.2752 -13.8959 559575.9997 -36.4147 -36.6441 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 317000 WRITING COORDINATES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 317000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 317000 138.136 -77.066 -157.867 -84.6173 186.785 -168.132 -54.1505 -245.052 -193.18 GPRESSURE: 317000 132.943 -6.21514 -91.3142 -160.829 205.073 -182.907 -86.7288 -133.927 -104.993 PRESSAVG: 317000 -44.9358 -42.2128 -153.84 -70.722 -20.7435 18.9403 -43.8071 -86.193 23.9472 GPRESSAVG: 317000 -43.0925 -42.4089 -159.53 -75.9149 -19.783 16.3828 -52.8517 -79.7396 22.3163 TIMING: 317000 CPU: 961.123, 0.00588088/step Wall: 961.123, 0.00588088/step, 0.298944 hours remaining, 206.859375 MB of memory in use. ENERGY: 317000 742.1912 2082.4148 1968.3876 133.3859 -206161.0819 17806.6843 111.7918 0.0000 34428.1607 -148888.0656 300.6697 -183316.2262 -148790.8294 300.3764 43.9133 77.6744 558979.2642 -13.9107 -13.5198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 317000 PRESSURE: 317040 -133.283 55.5996 -160.422 72.173 89.7384 -116.721 -92.9773 -190.766 -72.3553 GPRESSURE: 317040 -113.636 42.0223 -86.1632 124.844 92.6996 -148.509 -85.7008 -171.518 9.43561 PRESSAVG: 317040 -115.289 -0.301661 -138.384 13.4291 129.502 -87.564 -41.7284 -163.618 -42.3398 GPRESSAVG: 317040 -114.793 -3.8641 -137.506 21.6703 125.779 -83.423 -35.7046 -168.737 -40.0773 TIMING: 317040 CPU: 961.241, 0.00295974/step Wall: 961.241, 0.00295974/step, 0.150421 hours remaining, 206.859375 MB of memory in use. ENERGY: 317040 743.0660 2105.5070 1978.2717 128.5691 -206318.4883 17913.1050 105.8826 0.0000 34424.8225 -148919.2644 300.6405 -183344.0869 -148821.7999 299.7330 -38.6332 -3.8335 558431.6120 -9.3757 -9.6971 PRESSURE: 317080 55.8588 86.5799 10.4502 44.3698 -33.1825 -117.311 -38.1794 -80.7546 84.2414 GPRESSURE: 317080 48.2855 100.961 21.7306 47.212 -10.7294 -56.2377 -73.0515 -113.166 160.78 PRESSAVG: 317080 82.6266 126.826 -108.122 110.237 -97.5294 -8.50493 -106.543 -47.6537 144.629 GPRESSAVG: 317080 79.2232 133.841 -116.293 104.88 -93.8544 -9.90976 -104.408 -58.4211 143.776 TIMING: 317080 CPU: 961.359, 0.00295217/step Wall: 961.359, 0.00295217/step, 0.150003 hours remaining, 206.859375 MB of memory in use. ENERGY: 317080 741.5417 2123.9523 1960.9134 117.2392 -206351.3910 18133.4722 115.8395 0.0000 34105.0690 -149053.3637 297.8481 -183158.4328 -148962.5985 299.4760 35.6392 66.1120 558042.2162 43.2421 43.0484 PRESSURE: 317120 -267.584 -27.3414 31.1645 -115.797 -68.8583 -56.0255 -98.9716 19.7521 -300.482 GPRESSURE: 317120 -280.774 30.181 -39.388 -62.8517 8.63739 -81.402 -43.6045 -73.0147 -258.065 PRESSAVG: 317120 -51.8138 10.4666 50.5216 -49.8162 34.4524 -106.246 -54.1261 -25.2797 -101.817 GPRESSAVG: 317120 -45.5404 11.5287 49.7824 -53.6563 28.6963 -115.29 -48.4054 -15.89 -102.309 TIMING: 317120 CPU: 961.477, 0.0029437/step Wall: 961.477, 0.0029437/step, 0.14954 hours remaining, 206.859375 MB of memory in use. ENERGY: 317120 791.7546 2040.7418 1984.4066 112.2003 -206240.1191 17808.5866 114.1597 0.0000 34353.3099 -149034.9595 300.0160 -183388.2694 -148936.7303 298.4711 -212.3080 -176.7340 558745.3305 -39.7261 -39.7176 PRESSURE: 317160 -115.227 161.691 136.641 99.6271 -286.948 -10.8514 48.054 -23.5427 309.106 GPRESSURE: 317160 -64.8602 126.873 226.497 108.045 -260.92 -66.0266 -95.1708 17.9688 330.348 PRESSAVG: 317160 -35.2048 67.4722 -3.34265 -17.8459 -89.74 1.70815 -120.829 40.0965 134.512 GPRESSAVG: 317160 -35.7089 49.0431 8.60638 -1.57897 -85.8737 9.6917 -129.552 45.5686 131.163 TIMING: 317160 CPU: 961.595, 0.00295648/step Wall: 961.595, 0.00295648/step, 0.150156 hours remaining, 206.859375 MB of memory in use. ENERGY: 317160 757.6989 2141.9025 1976.6628 102.4197 -206493.1908 18126.0110 111.6648 0.0000 34234.1804 -149042.6507 298.9756 -183276.8312 -148945.5453 299.2088 -31.0228 1.5225 558173.1618 3.1892 3.1935 PRESSURE: 317200 41.4633 111.539 -168.481 67.8763 263.878 26.9252 -156.704 -2.71689 97.1493 GPRESSURE: 317200 31.6229 141.424 -149.326 52.7201 301.502 27.5461 -61.8533 -15.0338 169.585 PRESSAVG: 317200 30.5361 128.573 114.853 77.6534 -120.75 39.7568 77.3063 22.4521 93.2627 GPRESSAVG: 317200 32.8884 140.107 102.122 68.3819 -130.256 46.0912 82.226 11.3622 99.5368 TIMING: 317200 CPU: 961.711, 0.00290886/step Wall: 961.711, 0.00290886/step, 0.147706 hours remaining, 206.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 317200 727.4095 2109.6806 1978.5710 114.2378 -206448.1440 18101.4689 112.1518 0.0000 34175.7508 -149128.8735 298.4653 -183304.6243 -149033.2121 298.9616 134.1635 167.5700 558147.7940 1.0162 0.7229 PRESSURE: 317240 -228.352 47.9203 7.55432 18.6818 255.537 37.9902 27.5046 -16.7459 111.66 GPRESSURE: 317240 -248.635 59.6326 63.3126 -23.5991 331.563 94.7951 -39.471 25.7222 152.857 PRESSAVG: 317240 -180.534 31.6287 9.00327 -4.61932 198.456 -80.5216 29.0285 -135.667 29.0803 GPRESSAVG: 317240 -182.929 38.7174 15.0986 -5.27129 197.683 -90.7814 24.2577 -117.817 32.2389 TIMING: 317240 CPU: 961.829, 0.00292885/step Wall: 961.829, 0.00292885/step, 0.148688 hours remaining, 206.859375 MB of memory in use. ENERGY: 317240 698.6946 2069.7957 1986.9117 112.1514 -206348.7980 18005.0742 105.8912 0.0000 34263.2440 -149107.0352 299.2294 -183370.2792 -149010.1014 298.8035 46.2813 78.5948 559089.7547 15.6674 15.6643 PRESSURE: 317280 -62.5361 -22.9064 -4.33801 -29.1523 -189.352 29.8197 -40.1601 49.8987 9.20875 GPRESSURE: 317280 38.1048 -76.1337 -30.8917 -28.1842 -208.913 68.939 -25.5144 50.1439 36.9561 PRESSAVG: 317280 -14.1671 -10.6173 -12.309 -24.098 71.4192 71.5229 -30.0466 48.7865 -56.7407 GPRESSAVG: 317280 -9.65573 -6.51353 -15.9279 -35.6998 73.9185 84.5511 -34.1934 36.2726 -64.2449 TIMING: 317280 CPU: 961.945, 0.00290702/step Wall: 961.945, 0.00290702/step, 0.147547 hours remaining, 206.859375 MB of memory in use. ENERGY: 317280 743.3586 2073.0996 1994.3839 112.1669 -206373.0163 17851.4230 108.7796 0.0000 34381.1017 -149108.7031 300.2587 -183489.8048 -149009.3049 299.6198 -80.8932 -44.6172 558589.7129 0.1705 0.0060 PRESSURE: 317320 20.0857 -204.002 228.708 -133.395 -64.998 -20.4151 175.727 28.7819 105.807 GPRESSURE: 317320 9.23472 -163.458 194.198 -162.263 -9.09462 -78.7038 194.194 -19.6107 155.424 PRESSAVG: 317320 -54.1833 -139.584 119.302 -105.78 39.8483 27.91 86.5015 63.9466 79.9576 GPRESSAVG: 317320 -60.793 -151.039 121.4 -91.6744 39.5769 7.09229 86.8614 73.0817 86.4026 TIMING: 317320 CPU: 962.062, 0.00292644/step Wall: 962.062, 0.00292644/step, 0.148501 hours remaining, 206.859375 MB of memory in use. ENERGY: 317320 692.0596 2129.0267 1970.7640 121.5313 -206356.0447 17886.8287 122.3197 0.0000 34335.1818 -149098.3329 299.8577 -183433.5147 -149002.1122 299.4183 20.2983 51.8547 559210.8315 21.8742 21.7288 PRESSURE: 317360 -89.258 10.7527 32.9155 110.242 -115.81 -43.8182 -40.4981 63.316 -40.906 GPRESSURE: 317360 -96.7617 11.1023 22.1359 119.456 -66.4734 -69.6241 -4.25948 117.009 30.5157 PRESSAVG: 317360 37.1314 -85.4775 73.575 -1.96493 -51.7499 -37.177 1.6118 39.0985 120.458 GPRESSAVG: 317360 35.9282 -79.7073 82.3165 -6.17272 -50.0033 -31.5082 -3.58438 38.1491 120.429 TIMING: 317360 CPU: 962.178, 0.00290018/step Wall: 962.178, 0.00290018/step, 0.147136 hours remaining, 206.859375 MB of memory in use. ENERGY: 317360 739.6448 2034.7443 1956.8110 118.8309 -206077.6414 17694.1723 112.1855 0.0000 34318.4164 -149102.8361 299.7113 -183421.2525 -149004.8824 298.9962 -81.9913 -44.2398 559222.0620 35.2799 35.4512 PRESSURE: 317400 39.2815 -43.2653 -199.86 67.637 -135.704 27.0757 -167.921 139.632 87.1838 GPRESSURE: 317400 63.9537 7.23447 -253.687 87.5203 -92.2929 -14.2962 -88.8749 143.518 118.305 PRESSAVG: 317400 -77.3743 65.0048 59.1893 169.477 -56.8549 -0.765798 32.5811 108.603 58.7373 GPRESSAVG: 317400 -78.1012 60.2732 47.0295 168.298 -54.934 0.0398154 49.9465 112.105 58.4922 TIMING: 317400 CPU: 962.295, 0.00292039/step Wall: 962.295, 0.00292039/step, 0.148129 hours remaining, 206.859375 MB of memory in use. ENERGY: 317400 698.4640 2068.2783 1973.2027 127.0594 -206000.7136 17795.8680 110.0584 0.0000 34174.7340 -149053.0487 298.4565 -183227.7828 -148957.1442 298.4801 -3.0794 29.9886 559454.4044 -25.1639 -24.8477 PRESSURE: 317440 -49.4341 -113.091 -178.01 16.0125 80.9692 153.599 -82.8631 221.771 -60.4316 GPRESSURE: 317440 -38.0055 -184.246 -139.648 47.4242 149.778 57.5663 -66.7623 265.809 -33.0471 PRESSAVG: 317440 -209.078 -30.9177 -196.303 85.8059 55.6277 80.2555 -131.55 188.615 26.2772 GPRESSAVG: 317440 -204.04 -21.7139 -189.47 83.1883 56.7834 81.5776 -139.88 183.672 19.7529 TIMING: 317440 CPU: 962.41, 0.00287098/step Wall: 962.41, 0.00287098/step, 0.14559 hours remaining, 206.859375 MB of memory in use. ENERGY: 317440 710.2611 2082.2517 1991.9881 115.1519 -206175.2837 17813.5412 125.9548 0.0000 34270.5404 -149065.5945 299.2932 -183336.1349 -148967.1356 299.1640 -9.6322 26.2418 558930.7477 -42.3910 -42.5013 PRESSURE: 317480 -359.273 -107.748 57.1578 26.107 -26.4407 53.4733 121.939 -15.116 45.3563 GPRESSURE: 317480 -318.222 -117.025 -14.4101 53.4917 -29.0064 68.3337 170.871 -41.7119 101.997 PRESSAVG: 317480 -59.4838 -59.8946 -222.311 86.4598 6.26532 -35.8519 -132.947 -47.7994 48.1444 GPRESSAVG: 317480 -65.8109 -72.2904 -229.622 94.0861 3.94641 -35.9945 -129.303 -47.2277 56.1862 TIMING: 317480 CPU: 962.526, 0.00290626/step Wall: 962.526, 0.00290626/step, 0.147347 hours remaining, 206.859375 MB of memory in use. ENERGY: 317480 705.8292 2081.7209 2001.3624 119.5869 -206204.5596 17859.5880 111.7145 0.0000 34295.8177 -149028.9401 299.5139 -183324.7578 -148931.8133 299.0577 -113.4523 -81.7437 558961.0990 -1.6914 -1.8928 PRESSURE: 317520 -308.038 -224.409 -180.196 -179.833 -112.388 -141.573 -81.9504 -202.432 53.7225 GPRESSURE: 317520 -257.738 -246.381 -190.475 -163.354 -81.7761 -107.275 -9.84648 -228.119 69.6743 PRESSAVG: 317520 -175.878 -97.8322 -107.417 -3.70716 115.854 -2.94038 -28.1659 -66.9464 69.7738 GPRESSAVG: 317520 -170.364 -86.181 -94.7743 -18.2476 116.925 -6.25008 -38.5204 -70.703 64.4745 TIMING: 317520 CPU: 962.641, 0.0028881/step Wall: 962.641, 0.0028881/step, 0.146395 hours remaining, 206.859375 MB of memory in use. ENERGY: 317520 744.1023 2086.0160 1977.7165 114.9557 -206300.1573 17888.2868 115.4139 0.0000 34407.9123 -148965.7539 300.4929 -183373.6661 -148873.4598 299.7949 -122.2346 -89.9466 559258.7417 3.2501 3.6784 PRESSURE: 317560 -152.741 -123.53 -69.7427 -165.162 40.0078 -3.96684 -2.1173 51.225 -21.4892 GPRESSURE: 317560 -115.339 -118.103 -16.2401 -169.105 71.6574 -17.2319 13.7513 68.8238 16.8847 PRESSAVG: 317560 -118.305 -124.858 -30.451 -121.69 87.6063 -0.86409 44.9236 -14.4193 185.511 GPRESSAVG: 317560 -122.757 -136.673 -42.8125 -111.204 93.0709 3.27749 58.3984 -16.9483 184.145 TIMING: 317560 CPU: 962.761, 0.00300073/step Wall: 962.761, 0.00300073/step, 0.15207 hours remaining, 206.859375 MB of memory in use. ENERGY: 317560 713.4202 2045.3926 1971.5928 127.1288 -205946.2233 17855.5004 120.4274 0.0000 34130.2377 -148982.5234 298.0679 -183112.7611 -148884.9499 300.0020 -44.7407 -8.9323 558875.3202 51.6041 51.4863 PRESSURE: 317600 55.5215 -131.251 28.0425 -177.088 -241.534 -177.875 40.7019 -71.58 307.704 GPRESSURE: 317600 91.6916 -100.017 72.7633 -154.635 -223.059 -194.246 47.8235 -150.008 355.952 PRESSAVG: 317600 -35.1771 -93.6016 57.1141 -154.664 -125.959 -194.772 105.307 -91.5719 42.7754 GPRESSAVG: 317600 -33.5852 -79.7446 62.1423 -159.953 -130.977 -199.799 104.448 -89.1545 46.126 TIMING: 317600 CPU: 962.877, 0.00289413/step Wall: 962.877, 0.00289413/step, 0.146636 hours remaining, 206.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 317600 733.9537 2071.4308 1975.5459 109.6637 -206423.7990 18046.6140 117.3974 0.0000 34324.5135 -149044.6800 299.7645 -183369.1935 -148944.8119 298.9799 40.5641 74.8614 558219.9597 -39.4537 -39.4787 PRESSURE: 317640 -305.194 -116.302 66.6287 -119.745 91.8838 5.96426 110.551 95.4761 -334.466 GPRESSURE: 317640 -253.169 -65.5417 105.397 -216.016 41.7286 -19.1368 66.9899 57.1702 -236.14 PRESSAVG: 317640 -126.639 -141.223 92.0722 -159.668 88.4654 -116.035 96.0612 -11.9118 44.553 GPRESSAVG: 317640 -121.673 -149.661 87.1238 -154.519 89.0262 -111.361 81.0184 -7.31663 38.9199 TIMING: 317640 CPU: 962.993, 0.00289917/step Wall: 962.993, 0.00289917/step, 0.146859 hours remaining, 206.859375 MB of memory in use. ENERGY: 317640 715.7261 2023.3429 1979.8123 127.9384 -205648.8194 17544.9903 116.9422 0.0000 34039.1128 -149100.9543 297.2720 -183140.0671 -149000.4729 299.4419 -182.5922 -149.1935 558969.8214 2.1265 2.0912 PRESSURE: 317680 159.974 -115.796 20.2353 -137.754 -200.337 -22.1489 61.6833 43.5215 149.074 GPRESSURE: 317680 228.634 -48.9124 80.3457 -192.027 -176.523 -44.6551 -14.5368 -3.67843 143.259 PRESSAVG: 317680 53.9686 -147.821 5.85285 -164.026 -149.871 -116.823 48.9793 -43.1228 89.2466 GPRESSAVG: 317680 49.5022 -141.886 12.1603 -163.687 -150.087 -116.803 56.4148 -39.7726 93.988 TIMING: 317680 CPU: 963.113, 0.00298832/step Wall: 963.113, 0.00298832/step, 0.151342 hours remaining, 206.859375 MB of memory in use. ENERGY: 317680 728.4332 2137.8571 2004.7115 116.7884 -206349.3021 17926.4747 118.0672 0.0000 34293.7335 -149023.2365 299.4957 -183316.9700 -148928.6962 298.1349 36.2372 65.1232 557321.2085 -2.2184 -2.1988 PRESSURE: 317720 45.5403 -120.356 -135.089 -68.8008 5.70709 56.9485 -4.94567 144.747 -19.6456 GPRESSURE: 317720 59.3921 -75.6988 -15.9013 -96.5239 32.1147 85.4394 -152.599 179.114 48.1961 PRESSAVG: 317720 121.476 -91.2281 -76.1045 -78.7678 36.3485 -159.166 12.3839 -77.8298 -31.5479 GPRESSAVG: 317720 122.74 -97.5113 -78.7683 -85.44 40.7302 -153.734 14.9289 -82.8939 -36.742 TIMING: 317720 CPU: 963.23, 0.00292889/step Wall: 963.23, 0.00292889/step, 0.1483 hours remaining, 206.859375 MB of memory in use. ENERGY: 317720 675.7325 2144.9607 1991.8269 118.2598 -206196.1637 17755.2537 119.4661 0.0000 34375.2259 -149015.4381 300.2074 -183390.6640 -148914.8286 300.6290 10.5339 46.5676 558076.3834 42.0922 42.2427 PRESSURE: 317760 99.8801 80.1131 -174.675 175.569 -460.626 -317.982 -17.9812 -198.01 -281.881 GPRESSURE: 317760 81.432 97.8877 -184.329 196.942 -440.508 -248.665 8.66482 -180.242 -187.719 PRESSAVG: 317760 133.95 -50.936 -189.489 19.2625 -163.303 -107.158 -45.7569 -4.52411 -24.42 GPRESSAVG: 317760 130.845 -46.5881 -183.831 21.8166 -163.158 -106.008 -48.4084 -6.46567 -21.4355 TIMING: 317760 CPU: 963.346, 0.00291509/step Wall: 963.346, 0.00291509/step, 0.147568 hours remaining, 206.859375 MB of memory in use. ENERGY: 317760 736.1269 2091.2337 1975.4130 111.6965 -205882.6319 17524.7978 110.6781 0.0000 34356.9315 -148975.7545 300.0476 -183332.6860 -148875.1401 299.5764 -214.2089 -182.2650 558647.8566 -17.9242 -17.9161 PRESSURE: 317800 172.759 46.9847 -119.116 163.503 -333.756 -122.494 3.55408 55.8495 -159.747 GPRESSURE: 317800 135.056 -7.19619 -117.561 173.257 -247.636 -144.295 48.2709 115.373 -115.903 PRESSAVG: 317800 187.028 15.1112 -132.379 131.092 -23.0883 -225.099 27.5805 -75.9364 -113.831 GPRESSAVG: 317800 194.496 10.5124 -132.944 125.911 -31.6252 -229.398 30.4911 -75.6252 -114.108 TIMING: 317800 CPU: 963.465, 0.00296656/step Wall: 963.465, 0.00296656/step, 0.150141 hours remaining, 206.859375 MB of memory in use. ENERGY: 317800 756.3614 2117.6007 1990.0814 110.3992 -206261.8641 17992.6902 111.8495 0.0000 34164.7931 -149018.0887 298.3696 -183182.8817 -148925.8178 299.7915 -106.9144 -76.1608 557872.5494 16.7028 16.2541 PRESSURE: 317840 32.8132 1.47162 30.7483 38.6771 -34.5218 -0.293028 -11.1498 139.371 -158.655 GPRESSURE: 317840 119.935 51.6351 85.0191 23.9261 -31.2284 21.1033 -23.7963 98.5712 -155.512 PRESSAVG: 317840 91.1867 -54.1435 -72.0731 24.3996 -108.785 -33.5875 -35.6382 139.37 123.144 GPRESSAVG: 317840 84.6362 -53.4226 -74.2382 36.81 -102.699 -41.2918 -32.9607 140.618 123.107 TIMING: 317840 CPU: 963.581, 0.00290955/step Wall: 963.581, 0.00290955/step, 0.147223 hours remaining, 206.859375 MB of memory in use. ENERGY: 317840 729.7807 2083.0516 2005.2206 118.1007 -205872.7522 17750.1410 118.5405 0.0000 34015.8014 -149052.1158 297.0685 -183067.9172 -148947.9998 298.9962 -53.4547 -22.2688 558566.0704 35.1818 35.0147 PRESSURE: 317880 -73.6875 352.237 16.0606 290.302 -228.494 -116.675 -109.253 -50.337 -90.996 GPRESSURE: 317880 -49.8822 355.059 5.91867 208.356 -174.359 -133.509 -14.0269 14.8291 -64.0441 PRESSAVG: 317880 -10.243 104.855 105.138 94.8059 -67.1184 -93.9505 19.9727 2.96768 -58.0324 GPRESSAVG: 317880 -7.96889 105.421 105.572 81.9769 -68.2894 -86.852 16.7185 3.03178 -58.1824 TIMING: 317880 CPU: 963.699, 0.00293105/step Wall: 963.699, 0.00293105/step, 0.148279 hours remaining, 206.859375 MB of memory in use. ENERGY: 317880 800.5493 2071.2000 1985.2577 117.4375 -206037.3150 17659.0939 115.9987 0.0000 34207.4738 -149080.3041 298.7424 -183287.7779 -148985.9419 298.3466 -131.0590 -96.0950 557688.8424 -45.1313 -44.8136 PRESSURE: 317920 92.4293 -109.848 162.55 -217.312 190.026 -67.9772 59.2956 -76.7424 183.198 GPRESSURE: 317920 140.04 -147.297 100.106 -116.064 175.724 -12.128 109.131 -107.444 245.341 PRESSAVG: 317920 -51.245 24.5459 110.079 -63.9513 -63.8722 -6.45205 -17.5765 31.7414 120.991 GPRESSAVG: 317920 -56.6457 17.3427 110.36 -47.3424 -61.3025 -1.09242 -14.9638 28.0751 122.973 TIMING: 317920 CPU: 963.816, 0.00293217/step Wall: 963.816, 0.00293217/step, 0.148303 hours remaining, 206.859375 MB of memory in use. ENERGY: 317920 727.8193 2148.4852 2009.4525 117.3577 -206337.1309 18107.4548 117.8154 0.0000 34057.4948 -149051.2513 297.4326 -183108.7461 -148955.5684 298.5800 155.2178 187.0350 557678.9249 1.9579 1.6750 PRESSURE: 317960 1.80533 -10.9703 63.1014 -188.638 169.93 -41.6387 -79.1629 -114.879 165.165 GPRESSURE: 317960 39.2714 -83.2642 71.9924 -163.062 179.921 -32.9057 -51.2733 -92.2894 218.348 PRESSAVG: 317960 -137.467 -38.2228 89.1491 -191.918 -22.9937 -91.1272 -8.81022 -144.831 8.6899 GPRESSAVG: 317960 -132.7 -35.7366 91.6051 -194.669 -29.3466 -96.0906 -12.4986 -142.006 11.9944 TIMING: 317960 CPU: 963.933, 0.00292106/step Wall: 963.933, 0.00292106/step, 0.147708 hours remaining, 206.859375 MB of memory in use. ENERGY: 317960 724.4697 2103.9065 1979.9579 114.4104 -206789.7821 18204.0016 116.8590 0.0000 34485.6623 -149060.5148 301.1719 -183546.1771 -148965.5949 300.0539 112.3003 145.8468 558114.8890 -50.5902 -50.0174 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 318000 WRITING COORDINATES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 318000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 318000 130.043 52.3301 184.31 -40.5092 -11.1759 56.9294 -77.6965 46.2719 -285.447 GPRESSURE: 318000 165.436 -11.939 90.9616 -6.00289 31.6923 56.6194 -73.7078 -55.1722 -243.697 PRESSAVG: 318000 139.025 129.802 148.667 -6.95263 25.9603 -31.1048 -60.9211 -67.7253 -105.624 GPRESSAVG: 318000 143.509 140.442 158.418 -10.134 26.681 -38.3312 -63.6453 -65.5222 -110.531 TIMING: 318000 CPU: 964.11, 0.00442375/step Wall: 964.11, 0.00442374/step, 0.223645 hours remaining, 206.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 318000 762.3104 2104.0573 1994.2069 126.7976 -206400.7682 18029.6587 118.3666 0.0000 34313.5494 -148951.8213 299.6688 -183265.3707 -148858.7153 300.1066 -55.5264 -15.5230 559166.6562 19.7871 19.8862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 318000 PRESSURE: 318040 -189.102 -83.1063 200.917 -80.6946 -103.727 103.366 -87.2546 108.788 -108.304 GPRESSURE: 318040 -116.599 -121.552 228.469 -90.786 -104.84 48.0399 -101.066 90.3418 -94.4678 PRESSAVG: 318040 6.82951 -13.2134 223.698 -58.0227 33.9616 55.1822 -61.6317 53.0991 -74.3694 GPRESSAVG: 318040 2.20906 -3.55483 209.521 -71.3403 39.4596 65.6148 -56.3249 46.6499 -76.1915 TIMING: 318040 CPU: 964.228, 0.0029651/step Wall: 964.228, 0.00296511/step, 0.14987 hours remaining, 206.859375 MB of memory in use. ENERGY: 318040 753.3022 2122.8318 1972.3354 125.1693 -206330.9850 17848.3593 114.4355 0.0000 34491.9128 -148902.6387 301.2265 -183394.5515 -148807.6548 300.7826 -133.7111 -105.3021 559327.0459 -11.1928 -11.5076 PRESSURE: 318080 -239.81 -7.37116 84.7951 42.4313 -135.307 -254.803 -53.6403 -202.417 97.1644 GPRESSURE: 318080 -151.773 -4.61418 65.3693 153.093 -113.406 -217.235 8.31498 -132.128 88.2131 PRESSAVG: 318080 52.7432 -14.7308 209.391 21.778 -48.49 -29.0176 -8.382 -10.3873 80.3055 GPRESSAVG: 318080 58.8602 -29.994 216.219 40.0491 -57.0499 -41.105 -13.0715 2.34779 84.2314 TIMING: 318080 CPU: 964.346, 0.00293442/step Wall: 964.346, 0.00293442/step, 0.148286 hours remaining, 206.859375 MB of memory in use. ENERGY: 318080 748.1277 2078.4117 1998.6017 113.0820 -205956.8677 17675.3353 111.5337 0.0000 34405.8984 -148825.8770 300.4753 -183231.7754 -148725.3962 299.9324 -92.6509 -58.9888 559144.5941 28.1862 28.6806 PRESSURE: 318120 -272.817 -63.5544 -46.6139 2.70134 -415.874 -46.5775 2.23933 12.7482 -103.237 GPRESSURE: 318120 -261.526 -29.2553 -60.9231 -57.3119 -422.371 -20.8275 15.6455 -19.769 -17.0674 PRESSAVG: 318120 -15.5114 -87.2334 -69.3491 -23.6274 -181.663 -139.514 -106.658 -71.6313 120.985 GPRESSAVG: 318120 -20.074 -81.8555 -68.3349 -31.2421 -175.202 -137.522 -106.776 -75.0229 117.509 TIMING: 318120 CPU: 964.463, 0.00291935/step Wall: 964.463, 0.00291935/step, 0.147492 hours remaining, 206.859375 MB of memory in use. ENERGY: 318120 747.9460 2092.4470 1995.7460 118.7958 -205906.5899 17558.7940 116.1330 0.0000 34406.1550 -148870.5732 300.4775 -183276.7282 -148769.4317 299.9163 -263.9759 -233.6547 560517.8448 -25.3963 -25.9222 PRESSURE: 318160 80.7084 -88.5916 -201.103 -48.3045 -104.847 -74.332 -103.121 2.72305 157.99 GPRESSURE: 318160 151.791 -68.4304 -170.307 -20.7132 -135.699 27.9445 -32.4637 -43.2884 217.421 PRESSAVG: 318160 -72.8831 -65.8881 -141.443 -14.7517 -146.645 -33.1142 -49.4068 29.5865 178.316 GPRESSAVG: 318160 -70.8755 -69.8368 -144.489 -16.6155 -145.95 -21.4801 -42.9162 19.8395 177.215 TIMING: 318160 CPU: 964.58, 0.00293463/step Wall: 964.58, 0.00293463/step, 0.148231 hours remaining, 206.859375 MB of memory in use. ENERGY: 318160 721.4098 2113.6657 1978.0837 124.4095 -206026.5555 17858.4179 108.8347 0.0000 34351.8159 -148769.9182 300.0030 -183121.7342 -148675.5098 299.9019 44.6171 77.8379 559380.0511 -13.7374 -13.2033 PRESSURE: 318200 -131.319 -32.6266 -157.419 -6.44105 -316.314 75.8538 -70.5049 121.37 -287.117 GPRESSURE: 318200 -154.791 -96.9156 -138.751 -39.2019 -262.524 114.792 -52.5815 87.6957 -207.73 PRESSAVG: 318200 16.7493 -31.3878 -85.3519 -3.87968 -35.8526 -112.094 2.2696 -36.184 20.3379 GPRESSAVG: 318200 12.0123 -29.3235 -89.6009 3.41397 -30.42 -125.999 -0.972428 -27.487 19.9032 TIMING: 318200 CPU: 964.696, 0.00290575/step Wall: 964.696, 0.00290575/step, 0.14674 hours remaining, 206.859375 MB of memory in use. ENERGY: 318200 731.4647 2122.1539 2005.1888 125.5675 -205939.1614 17607.6925 113.2412 0.0000 34534.2495 -148699.6032 301.5962 -183233.8527 -148600.8504 299.9110 -244.9166 -208.3483 559787.5584 0.4115 0.4985 PRESSURE: 318240 297.71 -9.21419 -67.0049 -3.05157 -115.569 -64.1845 -34.5062 -114.054 232.882 GPRESSURE: 318240 321.344 -92.2229 -100.795 -34.7906 -81.7344 15.5559 5.19877 -51.4179 275.814 PRESSAVG: 318240 61.9058 -42.9443 -197.068 -21.7564 -99.7633 -3.35711 -139.288 -16.2614 66.3373 GPRESSAVG: 318240 60.7153 -43.3083 -202.246 -29.1833 -103.714 -2.35143 -139.731 -18.1061 71.601 TIMING: 318240 CPU: 964.814, 0.00293439/step Wall: 964.814, 0.00293439/step, 0.148154 hours remaining, 206.859375 MB of memory in use. ENERGY: 318240 731.7901 2111.4029 1999.2020 127.5113 -206136.2468 18100.4556 115.4070 0.0000 34189.6032 -148760.8746 298.5863 -182950.4778 -148665.1421 299.8721 138.3411 171.8079 558109.5731 9.4932 9.5341 PRESSURE: 318280 -202.732 -86.9862 0.431048 -49.8379 -404.454 91.7778 61.0561 -33.0995 -275.332 GPRESSURE: 318280 -98.0753 -136.267 -81.1811 -38.8928 -402.667 120.972 68.4667 -48.1238 -271.183 PRESSAVG: 318280 9.37991 -30.102 -55.3148 -7.72622 -118.477 -47.9011 -9.04839 -130.904 57.0444 GPRESSAVG: 318280 15.025 -22.0701 -60.6459 -7.89552 -121.88 -48.1582 -6.57655 -129.14 53.4452 TIMING: 318280 CPU: 964.93, 0.0029177/step Wall: 964.93, 0.0029177/step, 0.147279 hours remaining, 206.859375 MB of memory in use. ENERGY: 318280 755.4048 2088.8170 2003.1097 119.7532 -205511.9705 17461.8413 109.5737 0.0000 34213.6245 -148759.8462 298.7961 -182973.4708 -148666.1028 299.8638 -294.1726 -257.3082 559467.5227 -17.3509 -17.8032 PRESSURE: 318320 75.3617 8.4042 -47.4524 7.21201 61.6448 132.956 -11.0378 -35.6893 23.7262 GPRESSURE: 318320 143.541 11.4046 -59.9444 32.5744 26.5099 35.9751 18.9254 2.61548 83.3872 PRESSAVG: 318320 -0.464385 -24.1677 -152.089 -3.70118 -69.3818 67.2766 -94.5825 -69.4304 15.4317 GPRESSAVG: 318320 -1.73868 -23.1229 -141.234 4.05644 -66.9829 71.9502 -93.3569 -73.2572 14 TIMING: 318320 CPU: 965.048, 0.0029317/step Wall: 965.048, 0.0029317/step, 0.147953 hours remaining, 206.859375 MB of memory in use. ENERGY: 318320 728.4852 2067.1240 1999.4922 113.8123 -205920.7899 17892.5152 109.8882 0.0000 34225.2287 -148784.2440 298.8974 -183009.4727 -148684.4113 298.9243 53.5776 84.4795 558464.4541 -18.1382 -18.2405 PRESSURE: 318360 539.731 -53.0461 -69.3588 -77.3137 122.677 112.326 -96.169 -3.12646 300.224 GPRESSURE: 318360 515.351 31.8007 -50.7352 -166.205 189.343 155.379 -93.4543 -53.0254 351.25 PRESSAVG: 318360 81.7205 -61.2198 -63.4016 -72.7004 -127.807 111.122 -59.8241 -40.5509 62.2949 GPRESSAVG: 318360 78.285 -72.1051 -69.2354 -71.4865 -125.45 104.943 -64.8781 -32.8281 63.1853 TIMING: 318360 CPU: 965.164, 0.00291906/step Wall: 965.164, 0.00291906/step, 0.147283 hours remaining, 206.859375 MB of memory in use. ENERGY: 318360 722.1558 2109.8707 1978.9529 116.8054 -206269.3121 18189.7103 114.8759 0.0000 34197.7278 -148839.2135 298.6573 -183036.9413 -148742.8347 297.8901 320.8773 351.9813 557418.8675 5.4029 5.3400 PRESSURE: 318400 102.247 198.374 20.5035 145.513 16.4309 109.375 3.15864 65.8781 138.33 GPRESSURE: 318400 158.4 188.012 104.505 82.0153 59.0192 230.528 32.4948 8.62667 140.683 PRESSAVG: 318400 59.7984 59.9042 1.75076 18.7392 -25.5591 164.334 -14.4096 80.6394 -10.2055 GPRESSAVG: 318400 60.8552 60.3582 8.15108 13.1824 -35.5075 171.171 -7.66024 66.6644 -1.7579 TIMING: 318400 CPU: 965.281, 0.00292845/step Wall: 965.281, 0.00292844/step, 0.147724 hours remaining, 206.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 318400 763.5223 2137.6804 1966.5109 113.3420 -206347.9008 18032.8615 108.4640 0.0000 34401.9214 -148823.5985 300.4405 -183225.5198 -148733.0198 299.7487 85.6693 119.3672 557362.2880 8.0113 7.8633 PRESSURE: 318440 158.652 363.76 109.9 266.252 -47.4873 -62.2878 127.406 30.1399 48.2669 GPRESSURE: 318440 135.297 291.295 158.198 266.573 -21.3939 -52.092 118.924 33.455 147.573 PRESSAVG: 318440 -4.96268 157.681 129.91 77.5437 -78.712 -63.4407 119.059 -36.3254 -39.0732 GPRESSAVG: 318440 -6.59149 161.697 120.125 76.961 -74.5769 -61.4365 119.625 -24.064 -41.6558 TIMING: 318440 CPU: 965.397, 0.0029003/step Wall: 965.397, 0.0029003/step, 0.146272 hours remaining, 206.859375 MB of memory in use. ENERGY: 318440 721.5938 2122.3038 2005.4056 105.4340 -206017.3565 17852.5032 118.7733 0.0000 34368.7604 -148722.5822 300.1509 -183091.3426 -148623.1491 301.1767 53.1437 87.1586 557741.6985 -40.9160 -40.9414 PRESSURE: 318480 37.4608 153.653 74.5381 44.6948 156.801 -270.027 63.5538 -159.624 -50.8388 GPRESSURE: 318480 85.1548 107.985 190.198 36.5919 231.59 -198.246 67.4323 -140.576 -71.1353 PRESSAVG: 318480 120.895 165.49 25.6706 58.6218 35.9462 -46.8117 18.4991 55.5966 -96.0982 GPRESSAVG: 318480 120.613 163.943 33.3076 58.7118 39.6873 -49.4499 7.15681 61.3027 -99.9056 TIMING: 318480 CPU: 965.515, 0.00292864/step Wall: 965.515, 0.00292864/step, 0.147668 hours remaining, 206.859375 MB of memory in use. ENERGY: 318480 742.6481 2145.5990 1981.1999 127.2565 -206060.3818 17923.7654 118.3523 0.0000 34325.6168 -148695.9438 299.7741 -183021.5606 -148609.7153 299.9297 47.8077 81.8699 557677.2983 20.2477 20.1314 PRESSURE: 318520 166.834 200.794 1.21065 87.496 -105.798 97.3901 2.71412 138.424 -151.418 GPRESSURE: 318520 213.568 151.492 -23.5602 110.916 -89.921 101.273 12.1728 115.914 -116.823 PRESSAVG: 318520 97.2492 147.398 72.6354 43.9973 81.0814 -94.3094 77.2547 -6.94652 -141.755 GPRESSAVG: 318520 99.6749 148.403 71.6838 40.7332 78.6712 -93.3964 82.279 -20.9809 -142.017 TIMING: 318520 CPU: 965.63, 0.00288053/step Wall: 965.63, 0.00288053/step, 0.145211 hours remaining, 206.859375 MB of memory in use. ENERGY: 318520 782.2682 2113.3593 1998.1371 107.6907 -205840.4271 17673.3993 116.9157 0.0000 34293.4969 -148755.1599 299.4936 -183048.6568 -148653.5432 299.3348 -30.1274 2.2745 556751.3903 12.1918 12.1097 PRESSURE: 318560 -212.785 -1.90166 -165.146 -75.1703 14.1774 60.9979 -170.486 40.7731 86.5733 GPRESSURE: 318560 -117.474 163.769 -159.522 -126.464 32.1329 -1.96356 -175.99 125.023 72.7183 PRESSAVG: 318560 125.051 142.82 -34.445 42.3914 59.7563 64.1378 -32.6514 48.712 -45.8046 GPRESSAVG: 318560 125.899 152.351 -42.2506 40.4245 56.2855 53.3939 -26.513 62.3311 -43.8574 TIMING: 318560 CPU: 965.746, 0.00289999/step Wall: 965.746, 0.00289998/step, 0.146159 hours remaining, 206.859375 MB of memory in use. ENERGY: 318560 753.9801 2083.3488 2003.5305 117.6024 -205934.6575 17688.5733 114.4633 0.0000 34445.5071 -148727.6520 300.8212 -183173.1591 -148626.4646 300.5907 -37.3448 -4.2077 557127.4567 46.3342 46.1092 PRESSURE: 318600 -63.6438 -42.7486 24.7232 -45.5881 -79.0472 -47.5981 13.3398 -48.5682 -256.249 GPRESSURE: 318600 -25.0626 -91.6491 13.3103 -52.713 -49.1016 -105.089 29.7797 -59.1718 -229.964 PRESSAVG: 318600 -40.9277 77.4137 -69.9814 33.0876 -23.7737 117.992 -88.2372 120.39 20.476 GPRESSAVG: 318600 -40.7342 64.6251 -57.3837 42.0009 -22.2353 121.126 -90.62 120.815 19.1709 TIMING: 318600 CPU: 965.861, 0.00288011/step Wall: 965.861, 0.00288011/step, 0.145125 hours remaining, 206.859375 MB of memory in use. ENERGY: 318600 726.1746 2065.5603 1998.2502 113.0977 -205790.9092 17694.2093 109.4128 0.0000 34466.5282 -148617.6762 301.0048 -183084.2044 -148521.3494 300.6204 -132.9800 -101.3762 557654.3759 -14.7418 -14.5995 PRESSURE: 318640 -82.7729 97.1612 -109.203 163.563 184.906 46.1845 -85.4146 6.57046 168.648 GPRESSURE: 318640 2.83761 5.65132 -129.557 134.044 222.305 155.717 -28.6452 14.7866 141.4 PRESSAVG: 318640 -12.3494 9.50579 -28.0801 56.236 28.2383 77.9661 -33.1618 64.6269 -121.818 GPRESSAVG: 318640 -10.3963 1.05027 -38.1176 57.1175 27.6037 83.4543 -33.2077 56.9055 -122.554 TIMING: 318640 CPU: 965.976, 0.00287834/step Wall: 965.976, 0.00287834/step, 0.145004 hours remaining, 206.859375 MB of memory in use. ENERGY: 318640 723.7648 2152.8785 2009.6470 126.7561 -206269.0495 18117.3912 109.8521 0.0000 34431.1762 -148597.5837 300.6960 -183028.7599 -148500.8216 299.6302 90.2601 122.1809 556467.6244 -35.3097 -35.1155 PRESSURE: 318680 -8.63673 -297.232 -230.609 -238.795 -53.0227 153.434 -164.86 73.3984 -20.4959 GPRESSURE: 318680 57.9709 -333.272 -207.742 -128.655 -65.447 130.715 -138.347 50.4581 17.3642 PRESSAVG: 318680 37.724 -125.097 -127.907 -60.8808 32.8222 172.582 -61.8861 88.4124 77.388 GPRESSAVG: 318680 39.629 -114.825 -113.111 -57.6783 38.927 164.131 -67.639 91.6593 68.1504 TIMING: 318680 CPU: 966.09, 0.00285636/step Wall: 966.09, 0.00285636/step, 0.143865 hours remaining, 206.859375 MB of memory in use. ENERGY: 318680 725.5669 2165.0373 1972.2259 119.1306 -205869.6998 17710.0571 110.1873 0.0000 34451.2570 -148616.2378 300.8714 -183067.4948 -148515.2655 300.6167 -27.3851 3.2960 556788.9328 49.3114 48.9021 PRESSURE: 318720 -104.913 106.971 2.84736 148.143 34.889 34.2909 45.7757 -30.3792 316.445 GPRESSURE: 318720 -78.8318 100.199 24.3491 52.7904 69.6892 37.9033 102.524 5.69769 351.662 PRESSAVG: 318720 24.1598 -45.4798 -20.0759 7.36807 -59.9934 55.3538 13.5082 -15.6581 108.14 GPRESSAVG: 318720 24.3021 -40.7501 -25.7005 1.54984 -64.9867 60.9433 16.0429 -21.3389 111.823 TIMING: 318720 CPU: 966.205, 0.00287629/step Wall: 966.205, 0.00287629/step, 0.144837 hours remaining, 206.859375 MB of memory in use. ENERGY: 318720 750.0895 2098.9363 1981.3121 120.6314 -205901.0846 17909.2502 109.4942 0.0000 34340.4535 -148590.9174 299.9037 -182931.3709 -148491.3124 300.4823 82.1403 114.1731 556964.8249 24.1021 23.7126 PRESSURE: 318760 -204.127 30.3153 -107.973 45.9244 -317.67 -149.799 -133.52 -204.412 31.9214 GPRESSURE: 318760 -160.194 63.0189 -105.566 93.3571 -282.084 -112.318 -145.613 -240.99 58.7305 PRESSAVG: 318760 -73.7152 108.306 8.90102 133.139 -0.0680296 77.8453 17.4384 16.3336 161.892 GPRESSAVG: 318760 -74.4694 104.137 2.68715 136.12 -2.36863 74.0119 12.445 19.9599 165.432 TIMING: 318760 CPU: 966.319, 0.00285085/step Wall: 966.319, 0.00285085/step, 0.143524 hours remaining, 206.859375 MB of memory in use. ENERGY: 318760 746.8144 2104.5524 1993.9220 119.3097 -205385.3943 17425.7037 111.1297 0.0000 34251.3006 -148632.6617 299.1251 -182883.9623 -148530.8880 300.2142 -163.2921 -127.8493 558017.6582 29.3697 29.5313 PRESSURE: 318800 63.7667 54.1851 -144.491 77.1903 -210.199 -55.5489 0.66438 -12.0694 -396.707 GPRESSURE: 318800 83.4866 86.6468 -66.5008 8.17349 -191.781 -80.6068 -24.3286 65.6722 -338.631 PRESSAVG: 318800 54.1391 -43.63 -68.5559 -25.8934 -76.0552 -54.1768 -12.1581 -60.1335 -58.3213 GPRESSAVG: 318800 49.3712 -33.9388 -62.3888 -41.485 -74.0892 -46.9771 -9.24696 -62.4298 -56.8154 TIMING: 318800 CPU: 966.436, 0.00290564/step Wall: 966.436, 0.00290564/step, 0.146251 hours remaining, 206.859375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 318800 765.4230 2120.9669 1987.0351 117.6920 -205820.0091 17688.5025 111.9321 0.0000 34412.0239 -148616.4336 300.5288 -183028.4575 -148522.6754 300.5160 -181.0464 -148.9751 557891.4210 -26.7458 -27.1778 PRESSURE: 318840 343.818 -130.096 -187.941 -49.4361 237.917 -154.227 -2.60316 -107.455 230.218 GPRESSURE: 318840 444.892 -203.983 -204.112 41.5779 261.199 -88.576 40.2474 -202.561 220.069 PRESSAVG: 318840 127.42 -25.4789 -186.42 27.907 -16.1708 -33.5396 -5.80568 22.8014 15.9888 GPRESSAVG: 318840 132.819 -35.1473 -188.177 40.5848 -16.8972 -40.0095 -0.935417 22.3813 12.6279 TIMING: 318840 CPU: 966.553, 0.00292908/step Wall: 966.553, 0.00292907/step, 0.147398 hours remaining, 206.859375 MB of memory in use. ENERGY: 318840 732.0315 2093.9333 1978.6303 130.5845 -206511.4075 18307.9381 111.3171 0.0000 34500.8925 -148656.0803 301.3049 -183156.9727 -148565.0474 301.5979 270.6512 308.7199 556797.9876 42.4126 42.8499 PRESSURE: 318880 151.542 -112.149 -105.402 30.9691 -349.415 17.5187 -4.8887 106.933 -99.6089 GPRESSURE: 318880 164.248 -194.635 -127.08 15.9685 -277.961 -98.9878 40.9479 133.078 -88.3078 PRESSAVG: 318880 145.985 -98.7944 -76.5511 20.4209 -81.4007 -29.5778 66.8859 33.3718 21.2105 GPRESSAVG: 318880 134.924 -97.4277 -73.5351 4.20152 -74.9584 -18.8751 63.4671 37.0357 25.4894 TIMING: 318880 CPU: 966.669, 0.00291378/step Wall: 966.669, 0.00291377/step, 0.146595 hours remaining, 206.859375 MB of memory in use. ENERGY: 318880 722.9444 2113.8025 1987.8726 119.5870 -205679.5941 17516.0874 108.6285 0.0000 34425.0577 -148685.6138 300.6426 -183110.6716 -148586.2524 300.4168 -99.1606 -67.3404 557027.5105 28.5983 28.4849 PRESSURE: 318920 -158.984 -285.218 37.4735 -129.088 -223.568 18.0674 130.031 154.636 -21.4927 GPRESSURE: 318920 -53.9319 -249.174 3.88257 -142.304 -171.16 -7.1254 146.077 124.832 -63.5257 PRESSAVG: 318920 146.963 -140.236 -22.0595 6.41523 -79.0374 -29.6859 62.1703 84.1067 -139.259 GPRESSAVG: 318920 154.153 -144.563 -28.1893 13.4562 -85.7003 -45.1976 63.8019 85.9715 -140.573 TIMING: 318920 CPU: 966.785, 0.00289814/step Wall: 966.785, 0.00289814/step, 0.145776 hours remaining, 206.859375 MB of memory in use. ENERGY: 318920 710.8577 2067.1435 2014.1453 117.8667 -205796.3485 17732.8007 111.6187 0.0000 34208.6241 -148833.2918 298.7524 -183041.9158 -148739.9006 299.8994 -134.6817 -96.2058 556999.4735 -23.7780 -24.0400 PRESSURE: 318960 96.8942 43.7664 -11.1265 159.773 129.716 -126.803 34.6619 68.435 6.51832 GPRESSURE: 318960 93.4759 2.34008 55.9797 180.35 161.969 -158.951 27.0058 133.297 68.9732 PRESSAVG: 318960 79.8025 -123.632 -32.897 13.2859 -36.5064 -161.362 45.9542 25.4218 -110.686 GPRESSAVG: 318960 83.2618 -130.05 -24.953 25.9703 -34.5035 -145.706 47.5447 13.2476 -116.065 TIMING: 318960 CPU: 966.901, 0.0028909/step Wall: 966.901, 0.00289091/step, 0.14538 hours remaining, 206.859375 MB of memory in use. ENERGY: 318960 749.9813 2130.5625 1998.3556 124.6086 -206245.7012 18063.3557 117.6960 0.0000 34246.8070 -148814.3347 299.0859 -183061.1416 -148718.8810 299.5376 77.7096 108.1395 557003.9875 -22.4632 -22.4355 PRESSURE: 319000 -279.075 36.5084 66.0951 3.78869 -161.57 -57.1726 -30.2856 18.8202 -8.80504 GPRESSURE: 319000 -244.206 36.6697 73.6211 34.2577 -132.432 -56.2468 22.1713 -8.74368 23.3888 PRESSAVG: 319000 25.7844 51.2106 48.6637 91.5953 -33.4374 -154.317 15.5295 -7.49234 -66.7916 GPRESSAVG: 319000 19.951 61.4298 35.9167 85.7648 -31.2144 -170.148 15.7185 5.00904 -62.7222 TIMING: 319000 CPU: 967.018, 0.00292934/step Wall: 967.018, 0.00292934/step, 0.147281 hours remaining, 206.859375 MB of memory in use. ENERGY: 319000 791.3833 2146.9112 1987.5901 123.2456 -205908.3718 17697.5993 119.7854 0.0000 34228.1711 -148813.6858 298.9231 -183041.8569 -148726.3864 300.3716 -149.8168 -117.7496 557104.1156 -24.8149 -24.6618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 319000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 319000 WRITING COORDINATES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 319000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 319040 0.115019 219.277 181.098 120.208 176.897 115.387 89.1138 136.313 -29.968 GPRESSURE: 319040 15.0591 154.521 169.801 119.095 189.217 170.81 87.5473 138.028 54.3178 PRESSAVG: 319040 -68.4395 134.839 106.178 58.3571 -7.28587 -73.2889 21.5321 -34.0756 179.167 GPRESSAVG: 319040 -69.5626 129.631 119.464 52.0519 -8.08063 -61.0217 13.7527 -35.379 180.922 TIMING: 319040 CPU: 967.562, 0.0136078/step Wall: 967.562, 0.0136078/step, 0.684018 hours remaining, 206.984375 MB of memory in use. ENERGY: 319040 710.8362 2097.0116 1969.2661 117.8698 -206049.8615 18046.2471 109.2330 0.0000 34243.5634 -148755.8342 299.0576 -182999.3977 -148655.8317 299.6818 49.0147 86.1980 557487.8296 34.4805 34.4263 PRESSURE: 319080 -103.923 18.8939 177.226 -103.618 -307.317 -105.325 50.1158 -30.3087 -373.492 GPRESSURE: 319080 -54.3759 11.4483 136.474 -95.3885 -277.634 -171.623 83.4302 32.3874 -344.736 PRESSAVG: 319080 37.8087 126.448 82.7097 7.48963 101.868 -36.046 -35.5167 4.02529 -84.615 GPRESSAVG: 319080 42.5591 132.147 82.4078 7.46017 97.0963 -38.6909 -32.098 3.84454 -84.9252 TIMING: 319080 CPU: 967.68, 0.00293479/step Wall: 967.68, 0.00293479/step, 0.147489 hours remaining, 206.984375 MB of memory in use. ENERGY: 319080 765.3093 2102.1911 2017.4606 123.8722 -205895.2835 17594.4496 113.3703 0.0000 34388.1933 -148790.4371 300.3206 -183178.6304 -148696.4519 300.4450 -261.5772 -225.5820 557970.5052 18.3539 18.2434 PRESSURE: 319120 -5.11467 5.59614 -57.867 -112.163 -118.579 -48.2267 -68.0064 3.07627 46.2715 GPRESSURE: 319120 67.7237 -161.42 -87.7444 -51.1919 -146.349 -67.6667 -77.4459 26.5092 97.016 PRESSAVG: 319120 138.982 9.63048 59.3189 -112.526 -146.015 -9.70974 -15.0944 56.2348 33.5318 GPRESSAVG: 319120 134.643 5.27001 63.2666 -106.324 -141.306 -2.98446 -11.917 47.9274 33.4971 TIMING: 319120 CPU: 967.797, 0.00292252/step Wall: 967.797, 0.00292252/step, 0.14684 hours remaining, 206.984375 MB of memory in use. ENERGY: 319120 763.6006 2126.5738 1993.1155 106.5033 -206022.9032 17748.9053 115.6060 0.0000 34262.0901 -148906.5086 299.2194 -183168.5987 -148804.3876 300.3452 -25.8073 6.1301 557421.8198 8.8327 8.9447 PRESSURE: 319160 -81.0054 3.96735 -67.8448 -60.5479 286.311 -11.4456 -121.349 35.4034 151.137 GPRESSURE: 319160 -31.9096 -65.2422 -135.815 -24.5963 306.494 -2.10408 -80.4127 54.3131 178.22 PRESSAVG: 319160 -6.45872 -10.977 -46.0874 -97.2136 111.746 -5.65272 -70.2906 52.9242 -25.2555 GPRESSAVG: 319160 -4.48496 -9.53473 -52.1095 -104.07 108.813 -1.8614 -72.5863 51.6774 -23.8927 TIMING: 319160 CPU: 967.913, 0.00290657/step Wall: 967.913, 0.00290657/step, 0.146006 hours remaining, 206.984375 MB of memory in use. ENERGY: 319160 737.7139 2085.3076 2003.1322 114.0383 -206121.8494 17870.4960 118.6009 0.0000 34324.4103 -148868.1502 299.7636 -183192.5605 -148764.6761 299.0777 118.8144 150.9348 557571.0353 26.6773 26.8118 PRESSURE: 319200 138.818 -231.32 54.5588 -259.776 -85.5115 -8.37742 9.61864 20.5552 -178.513 GPRESSURE: 319200 151.714 -201.695 -47.1207 -235.114 -73.4809 -56.016 -3.29139 76.2439 -113.972 PRESSAVG: 319200 72.1694 52.5314 -92.2246 4.58396 -59.057 44.1194 -138.043 75.7828 -21.871 GPRESSAVG: 319200 74.3455 58.5131 -99.5748 6.61999 -60.264 38.0136 -132.445 83.7682 -21.842 TIMING: 319200 CPU: 968.034, 0.00302214/step Wall: 968.034, 0.00302214/step, 0.151779 hours remaining, 206.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 319200 753.5599 2122.2827 1972.6320 125.7166 -205964.0474 17653.4672 113.2272 0.0000 34309.4743 -148913.6876 299.6332 -183223.1619 -148809.6043 298.9543 -41.7353 -11.9131 557930.3805 -2.9195 -2.5868 PRESSURE: 319240 -234.148 67.6255 -79.6351 50.8794 39.2779 -203.118 -129.132 -229.727 248.947 GPRESSURE: 319240 -202.403 38.8654 -70.0319 60.0284 89.5964 -225.12 -166.372 -272.906 264.205 PRESSAVG: 319240 -76.3842 -4.31217 13.1523 -21.9701 -25.3895 -143.116 -43.1808 -139.542 49.41 GPRESSAVG: 319240 -72.4559 -3.52947 23.3125 -14.3004 -26.8405 -147.416 -51.0036 -143.421 46.7911 TIMING: 319240 CPU: 968.154, 0.00299779/step Wall: 968.154, 0.00299779/step, 0.150522 hours remaining, 206.984375 MB of memory in use. ENERGY: 319240 736.6317 2039.3864 1999.6419 115.2073 -205999.2921 17881.4042 108.2318 0.0000 34204.2629 -148914.5259 298.7143 -183118.7888 -148818.7977 298.3684 18.0259 50.4663 557377.0905 -17.4545 -17.5017 PRESSURE: 319280 -185.867 -19.8686 -108.533 -13.6813 53.7066 -156.981 -156.887 -239.629 -196.325 GPRESSURE: 319280 -163.765 -36.461 -110.879 -114.246 67.9028 -161.564 -149.884 -125.052 -136.141 PRESSAVG: 319280 -28.7758 -89.489 -104.613 -95.9523 -40.4144 -122.666 -148.687 -178.317 5.20157 GPRESSAVG: 319280 -34.5014 -97.2042 -105.835 -95.7585 -36.9788 -125.501 -139.957 -174.988 8.1202 TIMING: 319280 CPU: 968.272, 0.00296256/step Wall: 968.272, 0.00296256/step, 0.148721 hours remaining, 206.984375 MB of memory in use. ENERGY: 319280 761.3012 2082.0266 2011.6157 116.4532 -205840.2625 17738.7452 115.1056 0.0000 34106.4577 -148908.5573 297.8602 -183015.0150 -148814.2186 298.8893 -109.4949 -77.3343 556976.9997 -21.3295 -21.1200 PRESSURE: 319320 -8.64334 42.4455 -43.5357 73.1226 -187.122 71.0113 -25.3139 -139.441 -162.285 GPRESSURE: 319320 -18.3999 -4.67349 43.8319 160.34 -89.1129 -31.2618 -49.7522 -45.9726 -151.426 PRESSAVG: 319320 -26.3437 -79.1865 -17.2651 -55.9436 -37.1978 54.0219 -31.851 -89.531 56.1865 GPRESSAVG: 319320 -27.0094 -70.1325 -19.1035 -63.0924 -37.6827 56.2398 -26.7104 -91.9325 57.8272 TIMING: 319320 CPU: 968.392, 0.00299149/step Wall: 968.392, 0.00299149/step, 0.150139 hours remaining, 206.984375 MB of memory in use. ENERGY: 319320 766.1824 2087.6904 1983.5835 106.5872 -205992.8353 17723.6118 112.1743 0.0000 34305.2466 -148907.7591 299.5963 -183213.0057 -148813.1799 299.1367 -119.3501 -86.3130 556759.1620 -2.4517 -2.2883 PRESSURE: 319360 -169.273 -68.6859 -4.82179 -19.6397 232.21 29.5413 2.37382 -165.049 -133.057 GPRESSURE: 319360 -121.324 -101.941 -73.7082 -63.7529 237.068 64.4049 -44.9701 -177.187 -90.6391 PRESSAVG: 319360 -6.9397 -67.34 34.136 -29.5627 82.0211 90.596 54.9007 -125.62 -92.5303 GPRESSAVG: 319360 -2.02168 -70.145 32.0333 -29.2201 79.1566 93.3463 44.8196 -119.88 -94.6201 TIMING: 319360 CPU: 968.513, 0.00301522/step Wall: 968.513, 0.00301522/step, 0.151297 hours remaining, 206.984375 MB of memory in use. ENERGY: 319360 746.6279 2095.8158 1977.2281 118.0039 -206234.7069 17960.4966 109.8625 0.0000 34368.4665 -148858.2055 300.1484 -183226.6720 -148767.8562 299.7728 -23.3732 8.3682 556057.3462 -5.8163 -5.8284 PRESSURE: 319400 -237.94 -55.3156 16.4894 -23.5756 -384.504 245.401 -12.0686 104.86 -260.54 GPRESSURE: 319400 -233.826 -16.3487 -60.8489 -67.6574 -308.706 127.626 33.4297 36.2457 -233.478 PRESSAVG: 319400 -40.0147 10.052 -77.4739 55.8172 28.5461 85.0366 -82.4034 -88.1559 -42.6655 GPRESSAVG: 319400 -42.4855 10.8292 -80.0789 43.1735 34.1977 76.8975 -80.6526 -93.0582 -45.3096 TIMING: 319400 CPU: 968.629, 0.00292219/step Wall: 968.629, 0.00292219/step, 0.146597 hours remaining, 206.984375 MB of memory in use. ENERGY: 319400 732.4155 2084.2164 1964.1149 113.4900 -205540.8522 17433.0109 113.3954 0.0000 34292.0201 -148808.1891 299.4807 -183100.2092 -148708.9957 300.1878 -294.3279 -258.6700 557334.7837 -18.0447 -17.8658 PRESSURE: 319440 38.1925 -54.9071 131.096 -32.0368 -80.7277 87.5878 62.705 130.317 -29.1601 GPRESSURE: 319440 81.8844 11.6842 110.995 -46.1056 -24.7336 114.977 60.8791 72.6295 -12.1623 PRESSAVG: 319440 59.7223 -36.6152 -24.9602 -23.077 -1.56132 98.3226 -71.5762 45.964 21.0657 GPRESSAVG: 319440 63.0062 -31.209 -31.6802 -15.2726 -10.2118 108.678 -67.2474 42.729 26.0636 TIMING: 319440 CPU: 968.747, 0.00294741/step Wall: 968.747, 0.00294741/step, 0.147829 hours remaining, 206.984375 MB of memory in use. ENERGY: 319440 704.6201 2170.5665 1984.8950 117.6232 -205883.6370 17744.3898 115.0073 0.0000 34204.2208 -148842.3143 298.7140 -183046.5351 -148746.7256 299.9970 -23.8984 14.9962 556629.4220 26.4089 26.2860 PRESSURE: 319480 -429.789 -86.5168 25.917 -8.47408 -58.4456 38.305 -42.2682 256.992 -266.786 GPRESSURE: 319480 -360.014 -135.957 74.5309 43.3184 -100.759 34.0726 -41.6388 240.203 -184.105 PRESSAVG: 319480 30.6529 -111.336 139.709 -55.2578 -16.509 49.168 58.1391 173.403 -38.1223 GPRESSAVG: 319480 25.5004 -115.955 157.88 -52.337 -14.6932 34.3302 50.9453 181.957 -33.843 TIMING: 319480 CPU: 968.865, 0.0029334/step Wall: 968.865, 0.0029334/step, 0.147094 hours remaining, 206.984375 MB of memory in use. ENERGY: 319480 757.5190 2111.6440 1976.3646 122.0662 -205734.5689 17422.8485 104.5801 0.0000 34360.3455 -148879.2009 300.0774 -183239.5464 -148778.8685 299.8155 -251.6733 -214.9595 557012.2437 -7.9928 -7.6786 PRESSURE: 319520 70.26 -112.059 -64.4534 13.6949 -262.036 -231.529 -109.768 58.8378 -227.413 GPRESSURE: 319520 93.4071 -57.1418 -97.0596 8.75913 -230.372 -191.294 -84.0652 61.6428 -188.892 PRESSAVG: 319520 55.5995 -160.581 68.6208 -45.6373 -90.6748 -91.2637 21.0761 183.774 -74.6483 GPRESSAVG: 319520 56.3924 -166.175 65.0212 -41.5434 -87.0066 -78.8877 14.6865 174.756 -78.6866 TIMING: 319520 CPU: 968.98, 0.00288817/step Wall: 968.98, 0.00288817/step, 0.144794 hours remaining, 206.984375 MB of memory in use. ENERGY: 319520 720.3242 2073.3602 1985.3276 116.8410 -205795.5164 17666.3834 118.3492 0.0000 34213.7479 -148901.1830 298.7972 -183114.9309 -148803.2360 299.4529 -139.7296 -108.6189 557470.1600 -36.5745 -36.4336 PRESSURE: 319560 -242.702 -198.608 -4.33075 -173.889 -209.898 -142.617 -49.1711 121.92 187.187 GPRESSURE: 319560 -196.031 -134.232 67.8259 -159.005 -130.164 -147.531 -127.603 95.4857 161.228 PRESSAVG: 319560 62.6414 -123.205 41.3735 -41.5979 -32.1252 -188.112 -21.8609 74.2581 -94.1938 GPRESSAVG: 319560 63.4441 -118.279 42.1194 -51.4069 -30.9165 -196.397 -10.3233 81.2661 -95.5074 TIMING: 319560 CPU: 969.097, 0.00291839/step Wall: 969.097, 0.00291839/step, 0.146276 hours remaining, 206.984375 MB of memory in use. ENERGY: 319560 764.6180 2164.5763 1984.8528 112.4439 -206008.6228 17644.0793 129.5974 0.0000 34244.0513 -148964.4037 299.0618 -183208.4551 -148869.7418 298.3614 -88.4713 -54.9891 556900.3055 -21.2259 -20.9933 PRESSURE: 319600 235.951 22.5906 -73.6231 -47.1728 96.1247 -264.55 -92.3311 -47.9075 -69.1888 GPRESSURE: 319600 274.58 71.6571 -34.9793 -52.916 132.131 -222.108 -85.3398 -31.8482 -45.5971 PRESSAVG: 319600 48.6246 -93.4173 67.8224 -125.402 -113.556 -298.76 46.4194 -45.7864 52.0824 GPRESSAVG: 319600 47.1949 -91.2893 61.1869 -116.422 -108.922 -294.948 43.6296 -50.0514 49.2801 TIMING: 319600 CPU: 969.216, 0.00296948/step Wall: 969.216, 0.00296948/step, 0.148804 hours remaining, 206.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 319600 759.3628 2103.7485 1977.3267 123.2649 -206118.4632 17813.2332 117.5702 0.0000 34242.0789 -148981.8779 299.0446 -183223.9568 -148889.7520 298.9140 87.6290 120.3712 556096.6884 -4.2830 -4.1491 PRESSURE: 319640 -217.456 65.3315 14.5446 -56.4545 129.737 -66.7738 -0.232456 0.152758 281.703 GPRESSURE: 319640 -157.048 6.59535 47.7988 -44.5896 158.255 -13.6363 36.2365 -45.0664 292.314 PRESSAVG: 319640 -20.5 55.0358 59.4407 -36.7783 -9.74764 -246.761 40.4243 -100.368 100.778 GPRESSAVG: 319640 -14.1846 43.6445 57.8796 -28.7119 -17.429 -252.01 39.7049 -91.7207 101.777 TIMING: 319640 CPU: 969.332, 0.0028939/step Wall: 969.332, 0.0028939/step, 0.144984 hours remaining, 206.984375 MB of memory in use. ENERGY: 319640 731.3684 2097.7589 1989.8936 116.1215 -206159.6127 17874.9626 115.8250 0.0000 34279.5447 -148954.1380 299.3718 -183233.6828 -148859.7625 298.8007 64.6612 97.8404 555581.8678 23.5100 23.3876 PRESSURE: 319680 -246.111 86.5266 -49.735 -27.5035 161.754 20.4682 -62.2458 -39.3007 -209.389 GPRESSURE: 319680 -181.004 97.4012 -77.42 -46.1009 220.106 63.8441 -45.6023 -84.4572 -211.936 PRESSAVG: 319680 -199.674 45.2932 36.1332 -81.474 75.8587 -73.7463 23.2835 -92.8128 -75.4901 GPRESSAVG: 319680 -199.493 47.4827 30.4482 -83.9868 78.4193 -65.2076 31.4614 -97.5808 -76.497 TIMING: 319680 CPU: 969.45, 0.00295077/step Wall: 969.45, 0.00295077/step, 0.147801 hours remaining, 206.984375 MB of memory in use. ENERGY: 319680 692.6827 2107.3745 1990.4433 131.3155 -205789.3170 17565.1527 114.4190 0.0000 34293.1195 -148894.8099 299.4903 -183187.9294 -148798.0072 298.9152 -97.9152 -57.6114 557004.9815 -66.4351 -65.8569 PRESSURE: 319720 -255.717 -50.9554 -87.7274 -91.2855 8.53418 205.841 -55.8807 85.3593 53.9599 GPRESSURE: 319720 -181.385 -16.8466 -49.1211 -169.865 41.4364 198.591 -33.8295 57.3133 63.2964 PRESSAVG: 319720 -26.6568 10.1108 -43.1736 -64.4526 56.5262 146.624 -38.4596 52.3492 16.8986 GPRESSAVG: 319720 -29.2761 18.0202 -35.7271 -81.6445 51.8254 145.412 -50.912 55.5444 22.8568 TIMING: 319720 CPU: 969.567, 0.00294841/step Wall: 969.567, 0.00294841/step, 0.14765 hours remaining, 206.984375 MB of memory in use. ENERGY: 319720 790.4123 2110.6870 1976.4602 109.9460 -206266.9061 17934.7851 114.2950 0.0000 34314.3536 -148915.9668 299.6758 -183230.3204 -148825.3727 300.0207 -64.4078 -25.5508 556439.0470 15.5894 15.1353 PRESSURE: 319760 -87.6884 -12.8719 73.324 -16.3833 22.3578 85.7546 130.335 -13.5781 -88.2917 GPRESSURE: 319760 -68.0272 -83.4485 91.6635 20.7751 27.5641 26.0737 140.672 -79.5704 -11.373 PRESSAVG: 319760 -165.59 34.6683 -105.126 18.5755 181.431 160.213 -51.8312 47.1418 45.7681 GPRESSAVG: 319760 -166.277 26.8645 -106.719 26.8142 183.111 162.787 -40.4901 33.5553 45.599 TIMING: 319760 CPU: 969.685, 0.00294902/step Wall: 969.685, 0.00294902/step, 0.147648 hours remaining, 206.984375 MB of memory in use. ENERGY: 319760 743.5273 2100.5801 2002.8680 109.8361 -206315.3882 17956.7703 125.6911 0.0000 34447.9918 -148828.1234 300.8429 -183276.1153 -148733.6912 300.8013 -51.2074 -17.2787 557432.4625 20.5362 20.8110 PRESSURE: 319800 -137.239 -72.0546 -115.042 -53.1556 -124.793 212.634 -83.9152 131.18 -136.645 GPRESSURE: 319800 -74.0778 -92.6376 -205.154 35.6597 -122.792 221.012 -97.2967 103.1 -100.168 PRESSAVG: 319800 23.0715 35.6826 20.2623 42.0112 -77.1123 131.015 59.9543 52.2396 46.2344 GPRESSAVG: 319800 22.0862 40.4145 17.0083 37.6821 -73.627 136.118 51.8537 46.9479 43.9895 TIMING: 319800 CPU: 969.802, 0.00292628/step Wall: 969.802, 0.00292628/step, 0.146477 hours remaining, 206.984375 MB of memory in use. ENERGY: 319800 727.8238 2137.1963 1997.2032 128.9071 -205941.6697 17717.7744 121.0532 0.0000 34291.9312 -148819.7804 299.4800 -183111.7116 -148720.8264 300.8562 -132.8922 -99.0124 558536.6536 -2.6021 -2.5171 PRESSURE: 319840 11.4259 40.9951 47.0415 78.5774 -433.575 262.57 107.799 173.597 9.79982 GPRESSURE: 319840 8.16571 123.036 32.2477 116.74 -432.66 251.876 62.3866 107.253 123.622 PRESSAVG: 319840 -14.6013 -49.3645 -202.538 -17.144 -123.747 97.5925 -127.366 4.97218 137.529 GPRESSAVG: 319840 -11.3833 -40.8841 -189.885 -13.5619 -124.555 89.2468 -128.571 5.01648 136.192 TIMING: 319840 CPU: 969.919, 0.00291952/step Wall: 969.919, 0.00291952/step, 0.146106 hours remaining, 206.984375 MB of memory in use. ENERGY: 319840 804.7001 2098.2427 1990.8295 105.2404 -205831.5872 17694.7239 120.6126 0.0000 34142.1328 -148875.1051 298.1717 -183017.2380 -148781.6885 299.0817 -137.4497 -100.2907 558279.6234 -0.2731 0.0846 PRESSURE: 319880 44.2171 120.646 -132.665 172.25 151.548 137.759 -85.7164 61.6249 380.194 GPRESSURE: 319880 146.076 113.958 -156.944 193.339 147.318 149.412 -114.436 71.3329 380.302 PRESSAVG: 319880 -32.5486 75.4204 25.2952 116.329 -106.357 158.741 88.4799 77.5958 156.106 GPRESSAVG: 319880 -36.9935 64.0489 18.7536 119.016 -103.007 151.339 98.2665 90.9387 156.892 TIMING: 319880 CPU: 970.036, 0.00291832/step Wall: 970.036, 0.00291832/step, 0.146013 hours remaining, 206.984375 MB of memory in use. ENERGY: 319880 734.5237 2100.4889 1993.3123 119.6693 -206259.6963 18118.2407 124.8960 0.0000 34218.7930 -148849.7723 298.8412 -183068.5653 -148759.5164 299.5652 191.9864 224.5654 558143.5962 5.7334 5.6304 PRESSURE: 319920 71.8884 -48.4722 83.647 -12.5058 33.25 100.291 188.117 11.0053 -109.882 GPRESSURE: 319920 84.8625 -84.3457 101.643 -35.0176 53.3386 140.685 108.278 -1.92019 -35.473 PRESSAVG: 319920 -24.8758 64.952 -59.9189 125.094 71.9185 44.6628 6.86326 -24.7916 -10.7915 GPRESSAVG: 319920 -25.1365 62.6881 -56.8538 122.565 72.7078 53.5288 -0.299184 -32.691 -11.5535 TIMING: 319920 CPU: 970.153, 0.00291973/step Wall: 970.153, 0.00291973/step, 0.146051 hours remaining, 206.984375 MB of memory in use. ENERGY: 319920 732.0911 2058.7456 1990.2614 120.7688 -206183.0380 17961.7121 127.1706 0.0000 34300.1382 -148892.1499 299.5516 -183192.2882 -148794.6551 298.9657 -1.5811 34.2427 558057.8763 12.0837 12.0059 PRESSURE: 319960 -167.21 -12.0762 -8.04587 19.251 6.56616 82.5434 140.239 18.4149 -118.527 GPRESSURE: 319960 -129.608 39.5839 53.1281 5.10181 57.2699 0.461419 104.425 145.183 -109.948 PRESSAVG: 319960 -38.7764 49.2178 -1.06778 74.5868 49.8422 43.3993 133.943 -49.0188 -33.7733 GPRESSAVG: 319960 -41.1219 52.2342 -2.42391 86.1812 47.3965 43.084 129.058 -37.051 -30.3792 TIMING: 319960 CPU: 970.268, 0.00287073/step Wall: 970.268, 0.00287073/step, 0.143568 hours remaining, 206.984375 MB of memory in use. ENERGY: 319960 720.8429 2095.6970 1995.1087 114.1736 -205884.0648 17727.3874 121.6779 0.0000 34259.0012 -148850.1762 299.1924 -183109.1775 -148753.7331 299.8378 -93.0570 -60.7620 558363.9623 -7.5692 -8.0349 PRESSURE: 320000 -82.7173 96.3664 -67.2315 141.342 -6.06726 -110.443 22.2469 -99.3351 129.717 GPRESSURE: 320000 -114.162 102.021 -108.603 125.428 70.9221 -125.934 74.4697 -67.4924 179.403 PRESSAVG: 320000 -58.2165 -34.1274 -128.947 3.57264 49.2628 91.0807 -4.60792 60.7993 75.5055 GPRESSAVG: 320000 -55.9456 -29.3923 -129.532 -3.73884 46.746 85.693 5.81099 65.4997 73.552 TIMING: 320000 CPU: 970.384, 0.00290512/step Wall: 970.384, 0.00290512/step, 0.145256 hours remaining, 206.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 746.1558 2124.3961 2000.9693 102.5502 -206239.1776 17880.8536 121.3055 0.0000 34379.2652 -148883.6819 300.2427 -183262.9471 -148786.3872 299.6639 13.6442 45.3876 557796.3441 22.1839 21.4508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 320040 -229.161 -34.5833 -177.617 -34.936 -272.753 -141.306 -177.946 -151.917 -147.376 GPRESSURE: 320040 -248.519 -50.6538 -192.704 -45.5226 -180.049 -156.768 -168.059 -192.869 -124.125 PRESSAVG: 320040 -150.832 67.9862 -16.4021 93.122 -73.896 -119.976 15.5743 -110.514 188.022 GPRESSAVG: 320040 -149.972 68.3232 -21.6216 81.2324 -71.616 -118.314 10.8347 -117.16 185.259 TIMING: 320040 CPU: 970.55, 0.00415601/step Wall: 970.55, 0.00415601/step, 0.207754 hours remaining, 206.984375 MB of memory in use. ENERGY: 320040 777.4711 2109.6025 1997.3082 108.9770 -205783.3810 17601.6286 121.6667 0.0000 34220.9795 -148845.7474 298.8603 -183066.7269 -148746.4161 300.0176 -216.4302 -184.2311 559271.2176 -12.2355 -12.1096 PRESSURE: 320080 -143.811 102.944 -68.1478 77.9607 -261.706 -84.1928 -3.71411 -94.1316 78.6479 GPRESSURE: 320080 -88.1785 13.9439 -15.149 110.245 -232.771 -43.5964 -62.5039 -163.402 83.5064 PRESSAVG: 320080 -95.5795 48.7891 -134.345 29.977 -11.8789 -62.105 -99.4798 -74.5405 123.554 GPRESSAVG: 320080 -98.2396 41.0277 -132.409 37.6053 -13.418 -54.7121 -95.553 -81.6039 128.002 TIMING: 320080 CPU: 970.668, 0.00294958/step Wall: 970.668, 0.00294958/step, 0.147414 hours remaining, 206.984375 MB of memory in use. ENERGY: 320080 737.4463 2053.9839 2018.6016 117.0800 -205940.1146 17715.2751 111.4713 0.0000 34316.1950 -148870.0615 299.6919 -183186.2565 -148770.5779 298.8944 -108.9566 -79.1477 559043.2155 5.3651 5.4480 PRESSURE: 320120 -33.1042 -6.77571 14.0993 -63.7874 -180.773 -6.50103 90.6652 56.0268 -329.475 GPRESSURE: 320120 -52.4081 31.1678 -2.54772 -132.941 -97.4755 -20.2512 135.519 72.8248 -307.469 PRESSAVG: 320120 -3.3259 64.9464 -66.4596 24.6332 -76.1478 2.0584 2.50409 32.3804 91.6367 GPRESSAVG: 320120 -1.87848 79.418 -58.4464 28.3839 -78.2343 -2.08874 -2.44357 36.154 91.346 TIMING: 320120 CPU: 970.783, 0.00288041/step Wall: 970.783, 0.00288041/step, 0.143925 hours remaining, 206.984375 MB of memory in use. ENERGY: 320120 744.9492 2081.4174 2018.6606 114.6403 -205996.3136 17703.0418 107.7405 0.0000 34403.0005 -148822.8633 300.4500 -183225.8638 -148720.7121 300.4952 -181.1174 -152.4509 558714.0298 4.0543 3.7444 PRESSURE: 320160 19.3199 194.7 45.0915 75.5352 -202.299 -90.2895 67.6975 -95.5123 -137.749 GPRESSURE: 320160 103.737 219.82 33.0216 64.8308 -206.352 -75.462 98.9786 -134.472 -125.287 PRESSAVG: 320160 8.82916 94.8939 22.1146 10.4575 -49.92 -109.564 89.2317 -70.0632 -26.4574 GPRESSAVG: 320160 9.51166 88.4625 20.5651 9.02308 -55.0494 -113.38 86.9414 -64.9218 -22.7244 TIMING: 320160 CPU: 970.9, 0.00292233/step Wall: 970.9, 0.00292233/step, 0.145986 hours remaining, 206.984375 MB of memory in use. ENERGY: 320160 768.9742 2060.4018 2023.9158 108.8397 -206406.1994 17972.7638 123.1920 0.0000 34544.0843 -148804.0279 301.6821 -183348.1121 -148709.4088 300.3214 -106.9093 -75.9671 557316.4749 -22.5161 -22.7540 PRESSURE: 320200 -55.0415 187.333 -60.5284 79.8438 -45.7204 -46.025 -114.046 -99.1411 -19.5719 GPRESSURE: 320200 -1.00477 162.893 -134.919 76.0308 -44.4562 21.1325 -16.6664 -110.841 20.962 PRESSAVG: 320200 98.8924 50.4368 -29.7703 -75.8793 79.6622 -23.7498 -45.7535 -70.7696 -132.716 GPRESSAVG: 320200 104.324 46.2616 -31.1696 -79.367 82.5556 -13.788 -51.1423 -72.1375 -141.802 TIMING: 320200 CPU: 971.016, 0.00290386/step Wall: 971.016, 0.00290386/step, 0.145032 hours remaining, 206.984375 MB of memory in use. ENERGY: 320200 781.5423 2060.6055 1981.3984 112.7891 -206370.6408 18019.2493 121.9439 0.0000 34502.4498 -148790.6625 301.3185 -183293.1123 -148692.7488 300.8232 -40.1113 -8.1663 556591.3565 15.2796 15.0258 PRESSURE: 320240 -287.46 198.343 81.8309 147.693 -104.342 26.1922 -28.635 -59.9663 -435.155 GPRESSURE: 320240 -246.225 249.221 150.347 102.59 -44.3448 183.13 -55.7263 -149.791 -451.261 PRESSAVG: 320240 6.59942 139.893 18.6184 58.938 -26.6904 -39.5781 -75.0934 -101.917 -4.31694 GPRESSAVG: 320240 -2.09722 142.038 15.7694 65.1642 -24.5623 -41.9664 -66.2382 -107.209 1.71908 TIMING: 320240 CPU: 971.131, 0.00287882/step Wall: 971.131, 0.00287882/step, 0.143749 hours remaining, 206.984375 MB of memory in use. ENERGY: 320240 690.7052 2112.6743 1995.9597 105.3493 -205668.1338 17325.0677 128.2533 0.0000 34505.3079 -148804.8162 301.3434 -183310.1242 -148700.0514 302.2462 -275.6526 -247.2771 557085.1656 -8.1360 -8.3135 PRESSURE: 320280 -185.47 38.1019 -89.3629 46.4665 -47.5023 -63.661 -175.557 -109.065 -268.324 GPRESSURE: 320280 -99.9299 88.519 -40.368 -5.66433 -49.6841 -61.4996 -277.201 -172.732 -255.428 PRESSAVG: 320280 -73.9964 61.4864 27.9532 58.2474 27.4945 -24.7554 -88.3739 -91.6867 -114.211 GPRESSAVG: 320280 -70.7269 58.4062 35.2346 50.6554 31.3927 -26.0507 -101.372 -90.8135 -121.151 TIMING: 320280 CPU: 971.249, 0.00292677/step Wall: 971.249, 0.00292677/step, 0.146111 hours remaining, 206.984375 MB of memory in use. ENERGY: 320280 705.0311 2146.1227 2008.1877 119.8324 -205851.4052 17609.9836 116.7133 0.0000 34391.0418 -148754.4925 300.3455 -183145.5343 -148655.1817 299.9332 -167.0990 -135.0142 556634.6716 -53.5710 -53.4951 LDB: ============= START OF LOAD BALANCING ============== 974.658 LDB: ============== END OF LOAD BALANCING =============== 974.658 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 974.66 PRESSURE: 320320 -30.3727 -64.5191 -177.702 -91.2661 -125.161 -41.622 -123.318 -60.7079 69.2177 GPRESSURE: 320320 42.7103 -26.2524 -143.855 -113.66 -162.282 50.3498 -141.933 -16.5785 126.685 PRESSAVG: 320320 5.5576 -17.782 -134.597 -29.0797 18.1525 -27.2315 -140.299 -61.2021 11.4839 GPRESSAVG: 320320 5.72976 -17.5193 -140.545 -19.9386 12.49 -26.0034 -130.474 -59.0612 17.9294 TIMING: 320320 CPU: 971.367, 0.00297329/step Wall: 971.367, 0.00297329/step, 0.1484 hours remaining, 206.347656 MB of memory in use. ENERGY: 320320 748.5477 2147.5153 1988.4001 123.3496 -205858.0250 17708.2050 116.6153 0.0000 34286.3803 -148739.0117 299.4315 -183025.3921 -148647.3528 300.1202 -28.7719 2.3712 556598.4519 11.7313 12.0497 PRESSURE: 320360 -295.273 61.4054 -109.722 21.9414 83.8606 215.432 -29.0263 210.372 -147.97 GPRESSURE: 320360 -265.757 94.8974 -53.1983 5.29572 75.6979 241.107 -81.5721 235.635 -59.96 PRESSAVG: 320360 -57.528 16.9416 -175.517 -19.3101 84.7711 135.128 -93.4312 105.944 19.6803 GPRESSAVG: 320360 -59.0637 17.6336 -177.133 -22.8359 84.9935 137.712 -86.1135 105.446 22.1265 TIMING: 320360 CPU: 971.484, 0.00291238/step Wall: 971.484, 0.00291238/step, 0.145328 hours remaining, 206.550781 MB of memory in use. ENERGY: 320360 732.1894 2121.5444 1966.8612 127.5598 -206048.2629 17807.9407 116.2815 0.0000 34382.2031 -148793.6829 300.2683 -183175.8861 -148690.8455 300.7660 -119.7941 -83.3397 557989.0977 15.6411 16.0188 LDB: ============= START OF LOAD BALANCING ============== 974.952 LDB: Largest compute 4820 load 0.029313 is 24.9% of average load 0.117818 LDB: Average compute 0.001721 is 1.5% of average load 0.117818 LDB: TIME 974.954 LOAD: AVG 0.117818 MAX 0.160089 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.551 MB LDB: TIME 974.954 LOAD: AVG 0.117818 MAX 0.160089 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.551 MB LDB: TIME 974.954 LOAD: AVG 0.117818 MAX 0.160089 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.551 MB LDB: ============== END OF LOAD BALANCING =============== 974.956 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 974.96 PRESSURE: 320400 194.898 -11.095 -162.74 7.07724 -129.389 92.434 -26.463 109.151 376.901 GPRESSURE: 320400 224.426 49.1926 -215.706 23.09 -58.7512 184.28 52.8183 117.665 374.237 PRESSAVG: 320400 -55.0458 0.580846 -182.333 -18.8103 55.5521 146.416 -81.151 142.124 2.003 GPRESSAVG: 320400 -48.9315 -4.46698 -181.271 -21.6227 57.1731 146.754 -83.1655 149.293 -4.70592 TIMING: 320400 CPU: 971.609, 0.00313256/step Wall: 971.609, 0.00313255/step, 0.15628 hours remaining, 206.605469 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: 320400 731.6860 2063.2089 1973.5741 127.8601 -206442.2109 18173.8239 115.8000 0.0000 34412.4813 -148843.7767 300.5328 -183256.2579 -148741.1191 299.6959 147.4696 179.9707 557597.6523 0.8364 1.1785 PRESSURE: 320440 198.115 4.07562 -90.809 105.847 17.4302 72.9548 -26.9362 124.692 65.1001 GPRESSURE: 320440 248.918 3.84209 -183.704 99.8071 68.7559 128.869 -38.99 110.586 62.8426 PRESSAVG: 320440 5.3389 -6.25839 -211.104 61.4162 8.41726 84.8034 -82.8031 137.317 82.5123 GPRESSAVG: 320440 6.0449 -8.57877 -215.813 74.9166 6.00927 78.2078 -80.2281 132.045 84.8213 TIMING: 320440 CPU: 971.726, 0.00291465/step Wall: 971.726, 0.00291466/step, 0.145377 hours remaining, 206.605469 MB of memory in use. ENERGY: 320440 743.7541 2031.6749 1972.2469 129.9594 -206391.9116 18084.5586 122.1271 0.0000 34455.3405 -148852.2502 300.9071 -183307.5907 -148758.6601 299.7869 93.5483 126.8388 556989.3918 32.0895 32.2918 PRESSURE: 320480 6.0977 -68.9594 62.777 24.1648 62.276 132.751 55.7762 33.575 92.08 GPRESSURE: 320480 21.8044 -126.671 94.2741 61.8801 99.0658 183.249 60.3636 -44.4834 149.468 PRESSAVG: 320480 -53.8721 -13.7875 -6.58898 88.836 65.1756 104.671 6.84984 81.1389 -8.47225 GPRESSAVG: 320480 -58.0123 -12.8698 3.25957 82.2583 64.6704 97.2161 4.53676 87.8714 -3.91922 TIMING: 320480 CPU: 971.843, 0.0029253/step Wall: 971.843, 0.0029253/step, 0.145875 hours remaining, 206.605469 MB of memory in use. ENERGY: 320480 703.9654 2124.3907 2011.2393 127.3260 -206245.4143 17886.8484 118.6580 0.0000 34441.0875 -148831.8991 300.7826 -183272.9866 -148730.1368 299.8344 53.4846 90.1126 556653.1872 0.9438 0.9130 PRESSURE: 320520 4.96019 53.8796 129.351 108.028 -107.031 159.283 119.255 16.7412 264.374 GPRESSURE: 320520 -0.975542 117.145 113.462 54.9396 -74.4484 165.825 145.521 57.8892 329.992 PRESSAVG: 320520 22.4586 30.7658 -39.0549 101.048 -93.8934 216.762 -50.1228 81.4424 41.5959 GPRESSAVG: 320520 20.6574 32.9674 -40.6247 97.6258 -94.3832 225.483 -50.5835 75.194 42.9531 TIMING: 320520 CPU: 971.959, 0.00290851/step Wall: 971.959, 0.00290851/step, 0.145006 hours remaining, 206.605469 MB of memory in use. ENERGY: 320520 698.0229 2102.4135 1998.7943 110.3593 -206196.7466 17921.5652 109.4508 0.0000 34430.9414 -148825.1993 300.6940 -183256.1407 -148724.3459 300.4922 54.1009 84.8562 556612.2737 -9.9463 -10.2576 PRESSURE: 320560 -113.219 -44.6968 61.9282 13.9228 -217.905 172.133 40.3766 99.3621 -29.728 GPRESSURE: 320560 -71.2125 -81.1836 150.573 -27.5161 -175.729 176.945 31.0084 45.456 -0.133089 PRESSAVG: 320560 -0.401669 -34.7726 110.823 23.2339 -55.6291 178.738 103.329 76.8076 -43.1077 GPRESSAVG: 320560 1.03933 -26.0555 114.472 23.1552 -50.3352 179.287 99.6129 73.5321 -47.9632 TIMING: 320560 CPU: 972.074, 0.00288012/step Wall: 972.074, 0.00288012/step, 0.143558 hours remaining, 206.605469 MB of memory in use. ENERGY: 320560 741.6149 2048.4000 1988.0259 109.6235 -205718.8615 17600.9636 110.0335 0.0000 34344.2347 -148775.9654 299.9367 -183120.2001 -148678.4895 299.4431 -120.2838 -82.3583 557873.3338 -33.0462 -32.4197 PRESSURE: 320600 419.496 39.2663 2.80959 12.8083 -41.6753 -57.6353 -41.3152 -84.4376 60.6665 GPRESSURE: 320600 397.546 75.6382 1.39609 -23.5368 4.52547 -98.8008 -52.9601 -98.7535 142.509 PRESSAVG: 320600 71.0837 59.4543 32.4758 72.7 -53.5817 -26.2776 -4.99509 -64.7751 12.1357 GPRESSAVG: 320600 72.6349 53.5202 22.0098 73.1716 -59.7187 -29.4281 -2.18281 -66.9362 16.1232 TIMING: 320600 CPU: 972.19, 0.00288664/step Wall: 972.19, 0.00288664/step, 0.143851 hours remaining, 206.605469 MB of memory in use. ENERGY: 320600 736.6181 2107.2343 1991.5147 112.2352 -206430.5928 18053.9649 114.4934 0.0000 34515.1733 -148799.3588 301.4296 -183314.5321 -148703.6392 300.4380 146.1624 181.5270 556243.1689 9.8792 9.6798 PRESSURE: 320640 102.719 96.9049 -37.2598 57.1502 -212.558 -149.239 -108.648 -72.3943 0.63956 GPRESSURE: 320640 115.059 61.5697 -52.0684 123.332 -179.17 -161.573 -41.8204 15.9216 43.1222 PRESSAVG: 320640 176.605 59.9312 -62.2167 27.423 -91.1988 -70.206 -126.064 -57.8267 -9.15154 GPRESSAVG: 320640 172.168 60.7656 -57.2253 26.4097 -86.3802 -72.9052 -127.802 -59.1713 -11.5233 TIMING: 320640 CPU: 972.306, 0.00290673/step Wall: 972.306, 0.00290673/step, 0.14482 hours remaining, 206.605469 MB of memory in use. ENERGY: 320640 726.6949 2107.5944 1965.6920 120.1802 -205944.3857 17803.1152 123.6048 0.0000 34315.8474 -148781.6567 299.6888 -183097.5041 -148686.8300 300.0701 -36.3999 -6.9961 557245.5377 25.4182 24.7549 PRESSURE: 320680 -6.20188 98.3576 179.462 4.13676 -121.614 -94.9374 90.7865 -36.2982 -154.746 GPRESSURE: 320680 32.9664 4.16452 207.367 61.0156 -91.9096 -159.752 116.525 10.7267 -136.406 PRESSAVG: 320680 133.468 130.824 24.6334 54.5748 -103.182 -105.491 -51.3317 -24.0822 -108.412 GPRESSAVG: 320680 142.484 123.023 20.2889 65.5623 -106.144 -105.573 -46.4582 -10.6987 -114.321 TIMING: 320680 CPU: 972.423, 0.00292049/step Wall: 972.423, 0.00292049/step, 0.145473 hours remaining, 206.605469 MB of memory in use. ENERGY: 320680 745.7364 2102.6307 1991.5894 107.8488 -206159.6463 18007.8658 130.9515 0.0000 34253.0126 -148820.0112 299.1401 -183073.0238 -148720.7073 299.9455 -94.1870 -65.1165 558128.2303 -26.0419 -25.9938 PRESSURE: 320720 -115.776 208.058 -64.3345 106.561 49.2434 -13.5514 -101.539 -1.73071 -152.686 GPRESSURE: 320720 -60.0302 239.307 -128.755 175.515 43.9906 -54.7691 -118.573 66.3397 -124.211 PRESSAVG: 320720 84.3012 72.2596 57.3143 -40.4056 59.3711 -163.627 -14.7035 -120.388 -128.988 GPRESSAVG: 320720 79.6446 86.9526 53.823 -49.7679 57.6576 -160.497 -17.3548 -127.617 -122.548 TIMING: 320720 CPU: 972.539, 0.0029068/step Wall: 972.539, 0.0029068/step, 0.144759 hours remaining, 206.605469 MB of memory in use. ENERGY: 320720 723.0952 2073.1477 2005.7643 108.0420 -206121.3429 17844.0717 116.7625 0.0000 34393.7689 -148856.6907 300.3693 -183250.4596 -148753.8759 299.7379 -73.0729 -46.7501 558355.1347 4.8946 4.9182 PRESSURE: 320760 105.864 183.305 50.7056 135.75 -78.9137 -14.2769 98.6237 17.7827 95.9262 GPRESSURE: 320760 138.632 118.079 85.5539 152.051 -91.2914 -61.8965 118.403 4.27333 185.465 PRESSAVG: 320760 -24.1527 161.329 -21.7003 95.1667 60.7763 -7.75931 -9.73192 12.0503 12.1701 GPRESSAVG: 320760 -26.0426 153.246 -21.0035 91.6681 61.0304 -14.3427 -5.71761 14.6501 13.2759 TIMING: 320760 CPU: 972.655, 0.00290206/step Wall: 972.655, 0.00290206/step, 0.14449 hours remaining, 206.605469 MB of memory in use. ENERGY: 320760 744.4908 2075.5079 1974.6899 106.3709 -206297.5083 18134.3198 105.1698 0.0000 34276.7746 -148880.1847 299.3476 -183156.9593 -148778.2051 299.4692 40.9589 77.6017 558168.2080 16.2646 16.0879 PRESSURE: 320800 111.051 82.1261 -66.3282 98.7686 67.1341 30.9505 65.3248 79.2 -28.6044 GPRESSURE: 320800 136.656 106.12 -43.2661 61.133 91.6522 -4.25663 88.0472 54.6946 22.9454 PRESSAVG: 320800 27.1271 70.6587 40.9526 47.8735 95.7612 4.31601 126.874 38.0497 -71.5897 GPRESSAVG: 320800 25.9157 68.3824 46.5294 47.7525 101.67 20.7224 122.365 27.0182 -76.6662 TIMING: 320800 CPU: 972.772, 0.00290545/step Wall: 972.772, 0.00290545/step, 0.144627 hours remaining, 206.605469 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: 320800 712.2987 2057.9256 1979.0715 126.2366 -206013.9796 17873.2241 111.9097 0.0000 34342.1494 -148811.1639 299.9185 -183153.3133 -148714.6157 299.1463 49.8601 83.7513 558391.1532 17.0995 16.9732 PRESSURE: 320840 -48.5851 -30.5971 -63.1539 30.4386 215.342 -131.048 22.8003 -190.555 -159.767 GPRESSURE: 320840 -33.307 32.6493 -113.564 -39.9375 197.886 -165.061 57.7183 -239.364 -63.0243 PRESSAVG: 320840 -70.5433 -29.0997 41.4301 21.8781 176.652 -71.935 158.318 -72.8799 -85.8871 GPRESSAVG: 320840 -64.2078 -24.9387 26.305 21.1276 170.314 -77.5919 164.43 -68.2566 -84.8028 TIMING: 320840 CPU: 972.887, 0.00287433/step Wall: 972.887, 0.00287433/step, 0.143046 hours remaining, 206.605469 MB of memory in use. ENERGY: 320840 752.2236 2036.0605 1995.8127 109.5012 -205735.7005 17678.7908 119.2113 0.0000 34288.0548 -148756.0455 299.4461 -183044.1003 -148662.4575 299.9008 2.3297 33.8515 558196.4892 6.7404 7.1010 PRESSURE: 320880 142.309 -18.4888 -164.28 49.6122 -186.974 139.886 -68.7395 52.7837 -219.153 GPRESSURE: 320880 191.772 -23.1296 -246.21 0.163288 -151.808 122.911 35.4308 -57.6362 -199.216 PRESSAVG: 320880 70.0817 -78.8973 0.781342 -24.1952 105.305 36.822 88.4428 -41.0614 -119.893 GPRESSAVG: 320880 63.1094 -73.0263 4.04233 -31.4829 107.593 31.0916 91.4564 -36.8678 -114.971 TIMING: 320880 CPU: 973.003, 0.00292276/step Wall: 973.003, 0.00292276/step, 0.145423 hours remaining, 206.605469 MB of memory in use. ENERGY: 320880 738.6967 2050.8328 2002.5806 113.5330 -205651.3138 17681.5069 117.7494 0.0000 34241.0909 -148705.3234 299.0360 -182946.4143 -148603.1106 299.5354 -87.9394 -53.0840 559052.7767 18.4980 18.5770 PRESSURE: 320920 -237.494 -11.9339 45.9073 44.4384 -54.7493 -55.2404 88.546 -154.214 105.643 GPRESSURE: 320920 -230.114 -1.54062 105.054 134.671 -29.8163 -62.5598 0.533785 -168.631 168.928 PRESSAVG: 320920 -22.1215 -137.08 -37.1294 -66.0602 11.2402 2.68957 40.3731 -88.5418 80.5824 GPRESSAVG: 320920 -15.9456 -135.588 -18.5251 -59.3406 7.40977 4.30926 28.3671 -89.9225 77.6288 TIMING: 320920 CPU: 973.122, 0.00295354/step Wall: 973.122, 0.00295354/step, 0.146922 hours remaining, 206.605469 MB of memory in use. ENERGY: 320920 725.0671 2091.7465 1987.6345 121.9128 -205474.6262 17575.1903 119.6357 0.0000 34190.6614 -148662.7778 298.5956 -182853.4392 -148570.7951 299.0522 -62.1999 -30.3339 558399.2115 23.2337 23.0310 PRESSURE: 320960 4.53111 -72.7627 -45.7798 -46.4053 -102.903 -124.85 -41.2179 -214.201 -135.337 GPRESSURE: 320960 60.6164 -102.327 -83.4428 -40.6847 -89.8979 -157.876 -64.8056 -202.736 -98.3453 PRESSAVG: 320960 10.3184 -55.2553 -28.7002 -19.975 -128.095 -70.8293 -11.3589 -165.456 -45.0945 GPRESSAVG: 320960 5.46535 -71.7444 -35.044 -12.2168 -119.551 -62.6655 -5.03357 -171.775 -47.9927 TIMING: 320960 CPU: 973.237, 0.00288384/step Wall: 973.237, 0.00288384/step, 0.143423 hours remaining, 206.605469 MB of memory in use. ENERGY: 320960 739.2737 2109.4461 1980.6373 115.8771 -205682.7602 17616.9802 118.2440 0.0000 34419.7139 -148582.5879 300.5959 -183002.3018 -148486.2598 298.1490 -77.9029 -42.5423 557838.8210 -54.2902 -54.0261 PRESSURE: 321000 -123.053 32.264 18.797 2.03873 -268.971 -72.4781 51.1505 -116.222 -128.333 GPRESSURE: 321000 -51.3311 -77.1143 8.70558 30.7225 -268.396 -117.781 -5.89244 -67.4919 -91.3274 PRESSAVG: 321000 40.6839 -12.2361 -64.6898 -10.8322 -143.281 -109.112 -31.7975 -177.211 69.5789 GPRESSAVG: 321000 40.2856 -5.26122 -66.0695 -16.5946 -140.126 -115.118 -31.5492 -178.241 66.4097 TIMING: 321000 CPU: 973.357, 0.002994/step Wall: 973.357, 0.002994/step, 0.148868 hours remaining, 206.605469 MB of memory in use. ENERGY: 321000 711.2705 2070.8505 1976.4576 112.1809 -205305.8668 17415.1591 120.4207 0.0000 34355.4081 -148544.1195 300.0343 -182899.5275 -148445.7418 299.9306 -173.4523 -137.0183 558595.0255 -11.0061 -11.1435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 321000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 321000 WRITING COORDINATES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 321000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 321040 -369.836 92.5222 -6.17208 39.0591 -220.039 -63.229 -6.91828 -109.488 -226.123 GPRESSURE: 321040 -380.702 38.7379 -23.9424 2.34312 -220.723 -31.3837 122.742 -95.6915 -129.536 PRESSAVG: 321040 -86.5805 37.4187 8.48877 -16.1747 13.8021 17.8989 31.6998 -23.4961 -85.4322 GPRESSAVG: 321040 -86.829 37.3245 16.1608 -14.2299 7.9378 22.6802 32.3645 -24.8149 -78.2476 TIMING: 321040 CPU: 973.578, 0.0055391/step Wall: 973.578, 0.00553909/step, 0.275354 hours remaining, 206.730469 MB of memory in use. ENERGY: 321040 745.8518 2105.0920 1947.1641 111.7501 -205081.5361 17317.6500 128.6271 0.0000 34100.8908 -148624.5102 297.8116 -182725.4010 -148525.8569 299.3442 -271.9992 -243.6538 558645.9933 -52.7369 -52.3796 PRESSURE: 321080 -35.5324 145.502 1.23275 103.892 0.0406247 -88.532 -67.6561 -81.98 104.326 GPRESSURE: 321080 -44.8398 150.265 -5.08131 48.6504 77.5206 -81.8323 -82.2576 -3.97249 132.533 PRESSAVG: 321080 -156.647 24.6855 62.0615 -17.702 -0.352788 -119.857 24.4516 -148.839 -0.728417 GPRESSAVG: 321080 -158.929 34.8901 57.9604 -27.4329 -1.07483 -119.634 18.6884 -144.255 0.60634 TIMING: 321080 CPU: 973.695, 0.00292785/step Wall: 973.695, 0.00292786/step, 0.145514 hours remaining, 206.730469 MB of memory in use. ENERGY: 321080 748.2357 2095.1305 1963.2163 124.6483 -205585.9369 17783.7402 130.1262 0.0000 34049.0381 -148691.8015 297.3587 -182740.8396 -148601.8864 298.1252 22.9446 55.0712 558525.2724 -52.5760 -53.1325 PRESSURE: 321120 -10.6553 -82.5575 74.1373 -123.157 224.361 -143.042 -5.59025 -148.328 -170.713 GPRESSURE: 321120 41.1888 -138.258 152.8 -99.3589 262.521 -61.4546 15.1989 -209.323 -148.283 PRESSAVG: 321120 -87.3251 37.1718 16.0006 -0.560104 176.622 -60.4524 -76.6601 -56.8894 -95.4758 GPRESSAVG: 321120 -79.2004 29.206 14.0857 7.25719 175.346 -53.17 -71.6349 -67.5307 -101.36 TIMING: 321120 CPU: 973.813, 0.00293161/step Wall: 973.813, 0.00293161/step, 0.145668 hours remaining, 206.730469 MB of memory in use. ENERGY: 321120 760.3946 2063.1740 1984.0232 123.9734 -205787.3351 17787.8158 125.1628 0.0000 34196.9023 -148745.8889 298.6501 -182942.7912 -148655.1391 298.9097 14.3308 51.8090 557890.0373 -2.0596 -1.7382 PRESSURE: 321160 -17.4513 -167.49 40.3453 -129.826 65.8534 -44.6557 74.658 -39.5317 -269.201 GPRESSURE: 321160 35.6001 -98.218 17.3276 -126.245 68.3008 0.287887 82.4411 -17.0732 -224.282 PRESSAVG: 321160 125.36 -24.2046 100.25 -24.2471 101.911 -47.7746 70.9123 -33.4152 -163.581 GPRESSAVG: 321160 119.802 -28.9412 104.579 -24.2514 101.844 -62.9354 72.3418 -21.1388 -158.45 TIMING: 321160 CPU: 973.929, 0.00290446/step Wall: 973.929, 0.00290445/step, 0.144287 hours remaining, 206.730469 MB of memory in use. ENERGY: 321160 737.0952 2082.6274 1940.7920 119.4726 -206049.2817 17862.0203 122.7398 0.0000 34427.8388 -148756.6955 300.6669 -183184.5343 -148661.8952 299.4917 -73.5998 -40.1270 557214.4856 21.2302 21.0653 PRESSURE: 321200 -2.49789 -46.253 88.7636 29.4824 139.708 162.654 168.7 182.977 23.9027 GPRESSURE: 321200 99.6457 -53.4122 80.4814 75.067 161.074 170.852 221.577 156.31 -13.1095 PRESSAVG: 321200 -18.1376 -134.599 16.6986 -75.3913 187.387 -14.5709 75.8098 4.51328 -152.983 GPRESSAVG: 321200 -15.966 -135.799 18.9026 -70.555 182.934 -4.30548 73.7933 -3.38023 -150.736 TIMING: 321200 CPU: 974.045, 0.00289578/step Wall: 974.045, 0.00289578/step, 0.143824 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 321200 711.6057 2069.8267 2007.7250 112.6262 -205968.1368 17637.7064 128.6222 0.0000 34563.0964 -148736.9283 301.8481 -183300.0246 -148636.9924 300.7715 53.7044 82.5367 556025.1611 5.4220 5.4105 PRESSURE: 321240 174.981 127.886 -53.7785 165.334 27.8834 -98.8596 14.8298 -74.0751 140.561 GPRESSURE: 321240 213.391 136.022 -16.1515 170.7 64.8049 -86.3673 5.7783 -17.531 154.201 PRESSAVG: 321240 58.5453 16.3782 -15.0318 83.5258 -1.70466 70.9386 69.7152 87.3021 13.208 GPRESSAVG: 321240 60.641 23.3484 -17.6237 76.0281 1.76495 55.5765 61.4225 100.186 7.36112 TIMING: 321240 CPU: 974.163, 0.00294889/step Wall: 974.163, 0.00294889/step, 0.146429 hours remaining, 206.730469 MB of memory in use. ENERGY: 321240 726.7878 2095.1663 1988.5262 101.2084 -205980.5381 17707.3308 123.3371 0.0000 34396.6516 -148841.5298 300.3945 -183238.1814 -148744.7893 300.3792 114.4751 144.1324 555954.1678 23.3496 23.2557 PRESSURE: 321280 189.624 77.2506 -227.211 101.557 60.1926 -42.3466 -202.944 -10.8516 -39.5019 GPRESSURE: 321280 186.187 179.728 -258.437 85.0309 134.535 -132.166 -158.996 18.055 -17.5973 PRESSAVG: 321280 50.8268 26.0446 8.36026 55.3834 -18.6445 2.42622 54.6178 28.2944 50.3592 GPRESSAVG: 321280 44.9839 20.0002 13.3227 62.9553 -16.7847 11.482 61.9521 25.5161 54.2862 TIMING: 321280 CPU: 974.279, 0.00291158/step Wall: 974.279, 0.00291158/step, 0.144544 hours remaining, 206.730469 MB of memory in use. ENERGY: 321280 713.5082 2113.6411 1977.0895 98.2494 -205724.0106 17773.6746 114.2955 0.0000 34139.8749 -148793.6774 298.1520 -182933.5523 -148700.9835 299.4694 70.1049 101.0416 556654.6016 27.5138 27.4951 PRESSURE: 321320 -181.663 33.7861 69.8881 25.0228 102.739 -208.241 -42.0341 -173.583 -205.938 GPRESSURE: 321320 -147.22 37.7764 8.09633 48.0888 77.6981 -192.416 -8.68137 -175.336 -117.754 PRESSAVG: 321320 51.4752 -21.7633 -116.996 -15.4618 -52.1436 -105.522 -156.318 -64.7632 -60.61 GPRESSAVG: 321320 54.5977 -19.2426 -132.453 -19.5014 -53.7412 -111.846 -146.329 -66.9899 -61.3322 TIMING: 321320 CPU: 974.396, 0.00293183/step Wall: 974.396, 0.00293182/step, 0.145516 hours remaining, 206.730469 MB of memory in use. ENERGY: 321320 732.7450 2023.6780 1988.7895 113.6867 -205675.5495 17627.2078 117.5861 0.0000 34326.9988 -148744.8578 299.7862 -183071.8566 -148647.4047 299.2028 -94.9538 -62.4253 557101.9110 -20.4261 -20.1586 PRESSURE: 321360 161.226 -92.0937 -93.5143 -117.408 -213.558 -124.305 -184.105 -130.81 133.478 GPRESSURE: 321360 179.073 -90.4654 -132.747 -76.4001 -206.736 -33.0887 -130.161 -168.893 205.354 PRESSAVG: 321360 -20.7761 34.9188 -28.9418 28.0167 45.0847 -126.447 -148.095 -110.457 -70.1205 GPRESSAVG: 321360 -20.5606 40.0794 -18.2951 22.8427 40.3276 -116.963 -161.514 -119.262 -66.1733 TIMING: 321360 CPU: 974.515, 0.0029728/step Wall: 974.515, 0.0029728/step, 0.147517 hours remaining, 206.730469 MB of memory in use. ENERGY: 321360 733.4473 2046.7792 1973.3740 116.2828 -205949.0514 17809.2273 129.5088 0.0000 34344.5974 -148795.8347 299.9399 -183140.4321 -148696.7501 299.2853 27.0488 59.2303 557286.2386 -15.2706 -15.4688 PRESSURE: 321400 325.524 115.689 -110.288 61.7909 259.206 -204.393 -82.9351 -220.077 237.855 GPRESSURE: 321400 379.765 49.8814 -163.07 -9.00864 262.408 -157.451 -9.48312 -162.227 266.477 PRESSAVG: 321400 -0.804669 25.7294 -115.437 -20.7644 -106.874 -99.3357 -154.005 -125.229 -41.4897 GPRESSAVG: 321400 1.15197 19.4296 -118.937 -13.7099 -100.169 -102.507 -154.566 -125.907 -49.7523 TIMING: 321400 CPU: 974.63, 0.00285686/step Wall: 974.63, 0.00285686/step, 0.141732 hours remaining, 206.730469 MB of memory in use. ENERGY: 321400 738.8100 2034.9146 1998.9137 109.0466 -206582.5845 18327.0455 122.5669 0.0000 34413.5744 -148837.7129 300.5423 -183251.2873 -148740.3573 299.1827 274.1950 302.8831 556005.0698 -49.7227 -49.5900 PRESSURE: 321440 -13.3113 16.5635 -331.623 16.1901 155.071 -111.649 -197.637 -49.5173 -87.187 GPRESSURE: 321440 -1.07518 17.3495 -335.423 -33.7301 151.1 -121.008 -110.475 -17.5965 4.31633 PRESSAVG: 321440 75.5305 11.6046 -244.701 -16.1586 117.369 -85.3245 -146.248 -67.7972 -163.631 GPRESSAVG: 321440 70.8848 22.1683 -247.797 -18.1002 117.582 -80.8713 -141.41 -63.0102 -159.946 TIMING: 321440 CPU: 974.746, 0.00291847/step Wall: 974.746, 0.00291846/step, 0.144756 hours remaining, 206.730469 MB of memory in use. ENERGY: 321440 702.0596 2073.3430 1996.0486 121.6140 -206153.0462 17910.5282 122.0123 0.0000 34342.7786 -148884.6617 299.9240 -183227.4403 -148784.6587 300.3166 18.1910 51.4469 557137.0582 9.7560 9.5068 PRESSURE: 321480 68.6744 -188.089 -63.5738 -137.625 297.281 -233.538 38.2519 -52.9746 -201.739 GPRESSURE: 321480 151.984 -189.07 -80.9562 -152.47 269.462 -270.305 59.7398 -39.2463 -144.107 PRESSAVG: 321480 22.7479 4.25997 -207.387 31.8768 81.6809 -151.652 -93.8539 -15.8124 -94.3527 GPRESSAVG: 321480 20.5583 -9.73028 -203.354 47.3934 80.4085 -147.177 -101.083 -27.7258 -91.587 TIMING: 321480 CPU: 974.863, 0.00290873/step Wall: 974.863, 0.00290873/step, 0.144241 hours remaining, 206.730469 MB of memory in use. ENERGY: 321480 707.1173 2103.3589 1994.6847 112.9908 -206403.8549 18053.4527 118.6200 0.0000 34427.0546 -148886.5760 300.6600 -183313.6306 -148790.9989 299.7687 54.7386 92.4462 557325.0606 3.3587 3.1266 PRESSURE: 321520 216.052 17.4748 -391.163 75.899 70.4997 24.8028 -275.215 172.402 -64.5226 GPRESSURE: 321520 285.41 27.78 -293.334 37.648 93.6048 -8.98752 -178.818 135.208 -44.0909 PRESSAVG: 321520 72.937 -89.0724 -147.899 -25.7488 89.8486 -198.778 -28.766 -21.6318 -45.8701 GPRESSAVG: 321520 76.7008 -88.2606 -151.845 -38.7562 92.8093 -203.239 -24.6486 -7.06933 -51.8285 TIMING: 321520 CPU: 974.979, 0.0029061/step Wall: 974.979, 0.0029061/step, 0.144078 hours remaining, 206.730469 MB of memory in use. ENERGY: 321520 705.0148 2024.4610 1969.1777 114.9917 -206077.5174 17999.9099 115.4396 0.0000 34332.9858 -148815.5369 299.8385 -183148.5227 -148718.1060 300.0345 74.0098 111.6412 557719.6364 38.9718 39.2272 PRESSURE: 321560 -298.187 135.818 -146.284 136.045 -222.574 -98.972 13.0741 -53.718 -161.047 GPRESSURE: 321560 -257.569 179.191 -209.384 73.4036 -200.958 -140.615 22.5609 -116.788 -120.814 PRESSAVG: 321560 -13.0438 71.2363 -152.226 105.242 18.1577 -17.1636 -29.9962 81.0551 -90.741 GPRESSAVG: 321560 -13.3367 80.6795 -145.601 103.048 16.1459 -26.3712 -31.991 79.3648 -89.5126 TIMING: 321560 CPU: 975.096, 0.00291937/step Wall: 975.096, 0.00291937/step, 0.144703 hours remaining, 206.730469 MB of memory in use. ENERGY: 321560 689.2577 2110.5301 1980.4378 114.2423 -205813.5710 17483.7333 113.8905 0.0000 34506.4175 -148815.0617 301.3531 -183321.4792 -148715.4466 300.1383 -227.2692 -193.1136 557585.9474 -28.5424 -28.9011 PRESSURE: 321600 -120.128 74.3502 -120.777 54.5295 -231.087 167.479 89.3139 205.938 -226.169 GPRESSURE: 321600 -76.3092 102.358 -83.2361 82.3839 -209.507 240.526 192.101 168.219 -193.678 PRESSAVG: 321600 -82.057 33.7285 -158.75 16.5762 68.8513 22.6427 41.6534 35.3317 2.28675 GPRESSAVG: 321600 -79.6777 33.7103 -164.802 19.5925 66.7159 26.9605 51.346 38.4393 1.53839 TIMING: 321600 CPU: 975.211, 0.00288095/step Wall: 975.211, 0.00288096/step, 0.142767 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 321600 740.3438 2084.4534 1966.2859 100.1587 -205743.3421 17534.9903 119.5283 0.0000 34384.9692 -148812.6125 300.2925 -183197.5817 -148722.6359 299.4981 -192.4609 -159.8314 557790.1457 -3.6396 -3.8078 PRESSURE: 321640 -291.945 113.348 -234.225 61.0181 225.186 -37.4054 -89.3036 -50.1087 12.8976 GPRESSURE: 321640 -240.015 125.748 -234.725 141.215 251.141 -64.7847 -49.097 -19.7721 25.1033 PRESSAVG: 321640 -83.5683 115.318 -177.569 78.4341 146.169 93.3778 5.47583 125.137 -25.0977 GPRESSAVG: 321640 -86.1716 107.81 -173.91 84.0842 147.384 93.8181 -1.30228 116.343 -24.7545 TIMING: 321640 CPU: 975.327, 0.00290464/step Wall: 975.327, 0.00290463/step, 0.143909 hours remaining, 206.730469 MB of memory in use. ENERGY: 321640 705.4943 2051.4754 1994.6756 129.1129 -205770.1155 17854.1572 120.2437 0.0000 34172.6821 -148742.2742 298.4385 -182914.9563 -148644.8333 300.0246 -17.9540 12.0765 557199.0903 12.5011 12.1525 PRESSURE: 321680 59.0579 256.95 44.483 260.982 263.417 72.0271 127.173 23.3452 -136.69 GPRESSURE: 321680 120.405 155.827 73.8499 328.626 281.304 88.0406 115.213 33.4999 -117.475 PRESSAVG: 321680 -152.014 164.297 -107.529 131.794 158.322 71.6214 -5.76594 29.312 18.0856 GPRESSAVG: 321680 -160.92 166.192 -109.534 123.397 158.086 76.1324 -10.018 34.6879 26.5547 TIMING: 321680 CPU: 975.444, 0.00291368/step Wall: 975.444, 0.00291369/step, 0.144325 hours remaining, 206.730469 MB of memory in use. ENERGY: 321680 698.7584 2046.6988 1972.1235 110.1729 -205852.2995 17908.0904 116.3451 0.0000 34218.4952 -148781.6154 298.8386 -183000.1105 -148683.0658 299.4650 61.9283 94.7448 557447.3416 8.1312 7.9067 PRESSURE: 321720 -131.676 -30.5295 147.166 40.8383 -9.36022 139.802 160.099 89.044 -352.209 GPRESSURE: 321720 -66.5753 -52.8431 218.825 25.0341 11.3217 42.026 165.023 101.832 -345.894 PRESSAVG: 321720 -26.551 -41.2472 71.9575 4.75266 79.1515 188.523 115.747 153.547 -73.4064 GPRESSAVG: 321720 -23.0435 -41.5058 77.0084 4.19294 77.3507 187.928 114.718 150.111 -75.2143 TIMING: 321720 CPU: 975.561, 0.00293027/step Wall: 975.561, 0.00293027/step, 0.145113 hours remaining, 206.730469 MB of memory in use. ENERGY: 321720 726.0343 2088.6114 1970.9947 104.8657 -205683.4590 17579.9781 116.6498 0.0000 34200.8815 -148895.4435 298.6848 -183096.3250 -148803.9594 299.6031 -164.4149 -133.7160 558129.7169 -6.9353 -6.9690 PRESSURE: 321760 3.36898 -240.548 168.978 -135.85 -122.898 96.6659 111.756 -8.08295 -151.036 GPRESSURE: 321760 61.9128 -241.024 144.838 -58.6291 -126.592 145.937 128.563 -13.4496 -103.238 PRESSAVG: 321760 7.0857 -46.0667 0.402016 49.8913 38.8595 32.9492 -55.7402 -51.7883 -37.742 GPRESSAVG: 321760 9.9374 -45.8894 -3.66821 54.489 36.6764 39.362 -49.0389 -53.049 -40.1623 TIMING: 321760 CPU: 975.677, 0.00290495/step Wall: 975.677, 0.00290494/step, 0.143827 hours remaining, 206.730469 MB of memory in use. ENERGY: 321760 721.3311 2061.0762 1999.7779 97.4001 -205598.3466 17666.4823 127.2761 0.0000 34110.7034 -148814.2993 297.8973 -182925.0028 -148723.2569 299.5712 -90.1884 -55.9723 558907.5486 2.7344 2.1505 PRESSURE: 321800 145.546 29.3352 -167.318 115.324 -62.5357 81.21 -253.486 -8.36892 -64.6642 GPRESSURE: 321800 142.462 -28.0666 -218.602 127.625 7.66214 66.1128 -201.056 -132.726 -45.7628 PRESSAVG: 321800 78.2032 49.313 75.753 147.592 -51.5794 56.5743 18.6566 -47.1429 -7.03445 GPRESSAVG: 321800 76.5986 58.7885 75.9412 136.052 -47.1868 51.5696 11.1049 -51.0202 -11.0362 TIMING: 321800 CPU: 975.793, 0.0029091/step Wall: 975.793, 0.00290911/step, 0.144001 hours remaining, 206.730469 MB of memory in use. ENERGY: 321800 694.5705 2049.4925 1968.3589 114.7565 -205747.2080 17679.8465 126.8605 0.0000 34269.0869 -148844.2357 299.2805 -183113.3226 -148743.5800 299.3675 6.1154 34.7871 557399.3571 6.5298 6.1252 PRESSURE: 321840 -137.297 -131.375 125.875 -75.3367 -169.599 -62.3723 92.1063 -35.1976 263.796 GPRESSURE: 321840 -66.9849 -198.082 48.2985 -30.7068 -115.581 -41.6698 111.184 16.9836 224.242 PRESSAVG: 321840 24.4878 -47.3542 21.1069 25.9561 -170.311 -19.4395 -44.7072 -52.2243 165.033 GPRESSAVG: 321840 26.4583 -57.9337 21.137 33.911 -168.824 -29.0209 -48.3948 -35.5941 161.486 TIMING: 321840 CPU: 975.909, 0.00289521/step Wall: 975.909, 0.00289521/step, 0.14328 hours remaining, 206.730469 MB of memory in use. ENERGY: 321840 699.2793 2031.5458 1996.3904 118.8486 -205557.5249 17496.4617 120.7875 0.0000 34236.2225 -148857.9891 298.9934 -183094.2117 -148759.6541 299.5924 -14.3667 13.8921 557707.9053 6.4030 6.3736 PRESSURE: 321880 -108.994 126.921 79.2586 139.711 -145.522 -162.313 109.683 -5.21839 -9.57599 GPRESSURE: 321880 -80.5569 79.7607 94.0743 245.899 -116.552 -106.848 70.0391 -31.6325 36.0339 PRESSAVG: 321880 -55.0343 -93.4891 1.00739 -67.8545 -138.767 -66.6451 7.83684 24.0855 171.758 GPRESSAVG: 321880 -60.2141 -85.4422 -3.74245 -77.9157 -139.486 -47.7354 18.8014 8.70343 177.649 TIMING: 321880 CPU: 976.025, 0.00289488/step Wall: 976.025, 0.00289488/step, 0.143232 hours remaining, 206.730469 MB of memory in use. ENERGY: 321880 715.6807 2040.3944 2010.9692 112.2810 -205885.7200 17698.7927 125.3678 0.0000 34305.6580 -148876.5763 299.5998 -183182.2343 -148776.4375 298.6974 -88.0307 -53.6916 558864.3483 -7.3479 -7.3503 PRESSURE: 321920 167.391 -37.5636 -68.4803 -19.8092 167.783 -171.54 -2.66359 -59.7987 169.685 GPRESSURE: 321920 167.558 -37.7513 -116.357 -35.4181 221.738 -0.143631 -27.7954 -92.9679 212.345 PRESSAVG: 321920 38.5523 -36.2754 -38.7924 -20.4067 -50.8749 -159.419 0.273841 -13.2422 102.078 GPRESSAVG: 321920 46.9085 -50.814 -37.6414 -5.60035 -57.5656 -159.477 0.868453 -9.32132 99.3483 TIMING: 321920 CPU: 976.141, 0.00290184/step Wall: 976.141, 0.00290184/step, 0.143544 hours remaining, 206.730469 MB of memory in use. ENERGY: 321920 700.7777 2049.3426 1996.8059 113.3521 -206111.9650 18118.7289 111.6746 0.0000 34172.4471 -148848.8361 298.4365 -183021.2831 -148754.4522 298.6324 168.2863 200.5470 557719.5165 29.9185 29.5637 PRESSURE: 321960 -103.588 -14.0247 -64.7468 38.6269 32.187 -11.5423 79.8409 38.0125 -313.121 GPRESSURE: 321960 -81.6079 44.9046 -103.712 -1.50809 121.748 -32.8366 116.228 41.4464 -324.532 PRESSAVG: 321960 31.0756 2.02972 -57.4045 36.9131 37.9219 -34.0167 60.1429 53.2768 -75.7396 GPRESSAVG: 321960 30.1722 9.90843 -51.0643 27.9186 38.6957 -45.5184 64.2146 51.2662 -75.0019 TIMING: 321960 CPU: 976.258, 0.00292437/step Wall: 976.258, 0.00292437/step, 0.144626 hours remaining, 206.730469 MB of memory in use. ENERGY: 321960 729.8845 2010.3910 1980.0271 116.3760 -205370.4059 17661.3576 118.4998 0.0000 33982.7648 -148771.1052 296.7799 -182753.8700 -148679.3102 298.5730 -128.1738 -94.7974 559188.2299 -2.2473 -2.0447 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 322000 WRITING COORDINATES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 322000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 322000 -73.7512 -165.919 -75.7667 -76.4297 -49.3655 35.8617 -31.0567 -41.1969 -172.919 GPRESSURE: 322000 -14.1568 -288.708 -117.492 -110.006 -1.50077 76.5846 -28.3904 -13.9213 -166.036 PRESSAVG: 322000 15.8632 -94.9075 -27.4075 -13.5998 92.3548 28.3223 67.1468 8.49305 -254.878 GPRESSAVG: 322000 17.1463 -94.1679 -31.7866 -9.79612 95.3979 27.661 57.004 17.3895 -258.688 TIMING: 322000 CPU: 976.391, 0.0033246/step Wall: 976.391, 0.0033246/step, 0.164383 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 322000 728.3345 2083.5873 1961.2542 115.4150 -205869.6224 17788.2388 133.2025 0.0000 34323.7297 -148735.8604 299.7577 -183059.5901 -148645.1714 298.7716 -98.6787 -60.5646 557722.5851 -48.8867 -48.7146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 322000 PRESSURE: 322040 -36.4681 -52.8475 -7.27332 -37.0166 -64.0841 107.944 33.6683 9.24704 -137.122 GPRESSURE: 322040 -55.0968 -131.88 -45.9854 60.8443 6.7589 41.5254 80.76 -39.2449 -80.6422 PRESSAVG: 322040 -55.4022 -63.3745 -37.7489 -11.6829 51.177 99.2741 -4.00668 -3.89876 -29.4592 GPRESSAVG: 322040 -60.8265 -72.6393 -30.0292 -11.1085 47.9458 101.529 -3.88296 -8.15186 -18.0101 TIMING: 322040 CPU: 976.51, 0.0029671/step Wall: 976.51, 0.0029671/step, 0.146673 hours remaining, 206.730469 MB of memory in use. ENERGY: 322040 725.6553 2036.1037 1985.5907 124.1256 -205726.6452 17668.6134 120.2713 0.0000 34277.7120 -148788.5732 299.3558 -183066.2852 -148685.8629 299.3937 -79.2249 -42.9934 558239.1332 -11.2282 -10.2969 PRESSURE: 322080 -112.221 169.949 89.8217 164.708 -28.3486 119.784 71.0435 101.181 -150.755 GPRESSURE: 322080 -52.7424 78.2108 153.416 121.97 -11.7664 113.754 38.1177 69.3156 -124.459 PRESSAVG: 322080 -39.4804 -57.8349 65.0544 -52.4189 48.0498 199.273 89.7169 131.185 -47.6817 GPRESSAVG: 322080 -36.1671 -54.0491 55.1215 -53.3889 51.2391 203.166 94.4362 132.448 -54.7403 TIMING: 322080 CPU: 976.626, 0.00291843/step Wall: 976.626, 0.00291843/step, 0.144235 hours remaining, 206.730469 MB of memory in use. ENERGY: 322080 760.7086 2060.8604 1980.2084 114.1858 -205872.1356 17832.9195 116.6452 0.0000 34338.0410 -148668.5668 299.8827 -183006.6078 -148573.6642 298.6418 -97.1083 -62.9892 558263.7209 -13.0374 -13.2228 PRESSURE: 322120 296.806 -107.485 107.374 -152.603 -158.504 90.8639 93.7559 89.0645 144.005 GPRESSURE: 322120 230.695 -54.6759 113.574 -158.254 -39.8371 52.9611 32.9144 78.0964 193.583 PRESSAVG: 322120 134.624 142.568 84.6326 113.527 4.37354 55.3522 72.9749 68.9382 -51.7654 GPRESSAVG: 322120 132.142 145.333 91.658 111.35 9.00752 50.276 74.5005 64.748 -53.9013 TIMING: 322120 CPU: 976.742, 0.00289648/step Wall: 976.742, 0.00289648/step, 0.143118 hours remaining, 206.730469 MB of memory in use. ENERGY: 322120 678.8537 2057.8747 2001.8523 122.2282 -205451.9401 17746.0785 122.5965 0.0000 34144.1842 -148578.2720 298.1897 -182722.4562 -148486.0077 299.2738 94.1020 128.1468 558454.1064 29.0775 29.0829 PRESSURE: 322160 68.6671 86.7138 -37.5294 28.6412 -120.006 93.8295 -47.9138 74.4947 341.649 GPRESSURE: 322160 161.679 65.9539 -45.5071 57.3861 -121.517 77.7499 -9.62496 73.7012 345.358 PRESSAVG: 322160 7.33798 96.4289 19.7618 35.7893 -28.0727 47.0812 -1.3939 26.7185 -11.8569 GPRESSAVG: 322160 10.7195 97.7162 20.7286 35.951 -28.8146 47.0549 -7.94881 21.8332 -15.7358 TIMING: 322160 CPU: 976.86, 0.00294482/step Wall: 976.86, 0.00294482/step, 0.145474 hours remaining, 206.730469 MB of memory in use. ENERGY: 322160 719.7312 2046.4961 1963.0320 109.3477 -206135.7273 18024.0338 134.7653 0.0000 34625.1079 -148513.2132 302.3897 -183138.3212 -148423.3535 300.6835 96.7702 128.5065 558084.1551 -10.8639 -11.2770 PRESSURE: 322200 30.0007 176.839 220.991 144.607 -97.044 25.1733 156.205 -43.4588 -125.111 GPRESSURE: 322200 62.2717 244.697 317.536 49.6764 -60.0543 57.4742 86.4941 -48.6625 -101.67 PRESSAVG: 322200 32.9774 74.5631 49.2879 22.9385 -81.219 73.7856 11.3588 47.9487 -20.3702 GPRESSAVG: 322200 33.7048 86.4582 44.521 21.689 -86.678 67.5072 19.1482 53.8096 -15.3813 TIMING: 322200 CPU: 976.978, 0.00294605/step Wall: 976.978, 0.00294605/step, 0.145502 hours remaining, 206.730469 MB of memory in use. ENERGY: 322200 748.5991 2010.4609 1969.5540 113.5686 -205771.6843 17832.1101 125.2184 0.0000 34371.7696 -148600.4034 300.1772 -182972.1730 -148498.2242 300.4347 -64.0514 -33.1507 557813.7779 -22.8706 -22.7848 PRESSURE: 322240 158.314 -128.318 127.59 -132.67 367.776 9.06332 70.5753 -63.7594 115.873 GPRESSURE: 322240 218.382 -168.666 127.281 -118.595 333.451 -22.5474 132.374 -20.7795 181.007 PRESSAVG: 322240 40.6745 56.2761 -27.4835 43.904 33.1523 71.3966 -92.5204 -29.3024 156.592 GPRESSAVG: 322240 37.1275 50.4442 -25.3204 38.7083 35.6826 73.3491 -99.9441 -19.0389 157.483 TIMING: 322240 CPU: 977.095, 0.00293889/step Wall: 977.095, 0.00293889/step, 0.145116 hours remaining, 206.730469 MB of memory in use. ENERGY: 322240 710.4438 2082.5850 1988.1832 96.4675 -206110.4815 18192.4804 127.5452 0.0000 34233.3843 -148679.3922 298.9687 -182912.7764 -148576.6916 299.2450 213.9878 244.2796 558100.7149 76.8061 76.7643 PRESSURE: 322280 -315.798 10.1993 200.518 9.90703 1.72812 -29.9788 131.975 -48.9341 -322.999 GPRESSURE: 322280 -313.734 63.2343 300.134 15.5174 44.2285 -46.6257 72.9939 -2.81273 -252.924 PRESSAVG: 322280 22.3585 120.365 43.2591 121.74 113.024 83.984 -26.2963 43.6544 -141.832 GPRESSAVG: 322280 23.2151 104.624 38.5048 140.728 114.329 86.6028 -17.5092 39.4713 -144.113 TIMING: 322280 CPU: 977.213, 0.00294115/step Wall: 977.213, 0.00294115/step, 0.145195 hours remaining, 206.730469 MB of memory in use. ENERGY: 322280 718.3491 2094.8811 1989.1745 108.3034 -205271.8672 17485.4668 121.4219 0.0000 34144.7788 -148609.4917 298.1948 -182754.2705 -148518.1342 300.1866 -212.3562 -174.1432 559637.2072 -2.1501 -2.1898 PRESSURE: 322320 -164.824 127.952 -16.733 70.5469 -89.6635 18.6204 -86.8942 12.9737 -135.734 GPRESSURE: 322320 -157.73 146.753 -6.35227 61.7761 -21.5137 28.435 -97.0624 -36.2585 -119.324 PRESSAVG: 322320 10.9316 96.3606 126.528 64.8108 4.6927 59.374 66.3244 51.3161 -29.9802 GPRESSAVG: 322320 10.6311 101.747 132.736 53.1409 0.328739 73.4996 58.8439 46.306 -27.7507 TIMING: 322320 CPU: 977.328, 0.0028728/step Wall: 977.328, 0.0028728/step, 0.141789 hours remaining, 206.730469 MB of memory in use. ENERGY: 322320 737.3711 2103.9608 1981.6205 106.2444 -205802.6192 17697.2230 122.4711 0.0000 34479.0033 -148574.7251 301.1137 -183053.7285 -148475.0634 300.2612 -130.0736 -99.5226 558934.0584 -4.7853 -5.5970 PRESSURE: 322360 256.782 126.851 58.2971 58.0027 207.857 -144.807 39.8074 -34.7402 173.603 GPRESSURE: 322360 218.879 230.265 76.7471 -25.3465 290.349 -38.3798 6.38663 -137.116 235.362 PRESSAVG: 322360 -42.301 47.238 69.2955 -16.1601 145.057 -19.7606 23.3477 43.7443 70.3522 GPRESSAVG: 322360 -42.1887 56.8711 62.0795 -15.5022 149.891 -26.5878 23.9115 36.5797 66.5425 TIMING: 322360 CPU: 977.446, 0.00294018/step Wall: 977.446, 0.00294019/step, 0.145082 hours remaining, 206.730469 MB of memory in use. ENERGY: 322360 736.0348 2122.8445 1951.9353 109.3853 -206141.9949 18156.5751 127.9716 0.0000 34373.2896 -148563.9587 300.1905 -182937.2483 -148468.0319 301.5054 212.7471 248.1969 558286.5767 57.7025 58.0816 PRESSURE: 322400 -108.445 -37.7073 224.218 -62.1506 -7.84819 -254.535 158.051 -94.03 -381.511 GPRESSURE: 322400 -32.2221 -157.54 215.228 0.150928 5.31981 -333.728 156.217 -92.2062 -379.007 PRESSAVG: 322400 82.9595 52.2246 116.19 -0.569465 46.6077 -223.075 68.1426 -86.7619 -68.4848 GPRESSAVG: 322400 85.2457 49.0437 120.725 3.21171 48.807 -228.134 66.4897 -79.9197 -72.9269 TIMING: 322400 CPU: 977.563, 0.00293605/step Wall: 977.563, 0.00293605/step, 0.144845 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 322400 748.1405 2067.0777 1974.5981 107.7694 -205616.8937 17672.5989 126.5738 0.0000 34386.1087 -148534.0267 300.3024 -182920.1354 -148439.8444 300.5480 -165.9345 -135.3030 559676.1544 20.3608 20.3753 PRESSURE: 322440 60.8734 -5.5387 13.4646 23.3946 -46.568 -27.8067 -10.6738 124.189 -44.2988 GPRESSURE: 322440 120.089 -76.6741 27.6178 55.3957 -27.8182 -46.329 17.4032 98.9201 -19.1079 PRESSAVG: 322440 86.5566 44.1395 49.8828 47.0048 21.3131 -232.237 8.51681 -84.9262 -213.006 GPRESSAVG: 322440 88.7475 36.194 41.2329 47.085 13.7491 -227.196 14.9579 -75.9562 -208.571 TIMING: 322440 CPU: 977.679, 0.00290267/step Wall: 977.679, 0.00290267/step, 0.143166 hours remaining, 206.730469 MB of memory in use. ENERGY: 322440 729.8661 2098.6125 1974.7034 110.6241 -205923.4598 17870.0779 120.7433 0.0000 34439.3363 -148579.4962 300.7673 -183018.8326 -148487.8121 301.0305 -9.9978 24.3877 558817.4466 -35.0453 -35.3580 PRESSURE: 322480 39.235 -80.3645 166.967 -14.8492 127.196 -202.661 144.483 -42.6326 315.258 GPRESSURE: 322480 62.835 -60.0182 116.259 12.6824 174.272 -220.755 145.472 17.7405 341.863 PRESSAVG: 322480 -122.534 -39.5004 94.9753 4.7164 34.2435 -21.199 71.0181 135.213 139.875 GPRESSAVG: 322480 -127.081 -28.1001 95.2643 -8.19878 37.8088 -23.2423 66.8685 142.659 141.772 TIMING: 322480 CPU: 977.797, 0.00294796/step Wall: 977.797, 0.00294796/step, 0.145367 hours remaining, 206.730469 MB of memory in use. ENERGY: 322480 733.6172 2091.2981 1995.5947 104.6625 -206230.2800 18079.5758 126.3298 0.0000 34465.8986 -148633.3032 300.9993 -183099.2018 -148541.4753 300.7424 160.5631 192.9900 558094.6702 17.1948 17.5001 PRESSURE: 322520 -164.853 -73.7415 -41.9716 12.7963 181.568 -142.856 0.0590477 -67.0218 -132.674 GPRESSURE: 322520 -97.3502 -79.0193 15.5719 -1.52962 158.413 -143.26 1.95102 -83.3676 -79.1518 PRESSAVG: 322520 43.4536 40.4843 6.22323 122.263 80.9314 -73.0954 3.11143 57.1102 -31.9501 GPRESSAVG: 322520 47.6419 42.8293 4.51933 128.023 82.6705 -80.8366 14.4543 49.4131 -38.018 TIMING: 322520 CPU: 977.914, 0.00291525/step Wall: 977.914, 0.00291525/step, 0.143722 hours remaining, 206.730469 MB of memory in use. ENERGY: 322520 763.1018 2119.7714 1979.7139 117.8145 -206176.3035 18014.8793 118.8773 0.0000 34356.5586 -148705.5866 300.0444 -183062.1452 -148609.7806 300.5906 -38.6531 -6.0296 558628.7653 30.8116 30.7648 PRESSURE: 322560 -0.814163 -71.1093 -195.427 9.9586 130.301 162.947 -53.4345 179.98 58.1921 GPRESSURE: 322560 24.3206 -98.5769 -243.312 79.2622 153.528 155.865 -81.4287 231.457 98.7217 PRESSAVG: 322560 -67.7297 1.38941 -152.936 86.0787 41.7401 23.4553 -47.733 54.7587 -17.1884 GPRESSAVG: 322560 -68.0787 -2.76956 -151.107 89.5545 40.7967 26.4121 -50.3198 50.5952 -16.0231 TIMING: 322560 CPU: 978.033, 0.00299154/step Wall: 978.033, 0.00299154/step, 0.14745 hours remaining, 206.730469 MB of memory in use. ENERGY: 322560 750.0812 2079.1602 1982.2978 113.9103 -205760.5153 17871.9233 105.6814 0.0000 34144.8282 -148712.6331 298.1953 -182857.4612 -148613.0596 299.6612 62.5597 92.1900 558540.2512 -14.3927 -14.4350 PRESSURE: 322600 -466.212 1.80909 -114.899 0.703509 -71.4693 47.8826 7.57446 -50.1564 -209.353 GPRESSURE: 322600 -351.751 -77.232 -126.396 14.3642 -98.0839 99.4351 -47.4133 -72.3763 -194.591 PRESSAVG: 322600 -161.587 40.0966 -215.623 86.5508 119.553 95.5581 -81.7854 57.0735 -32.0045 GPRESSAVG: 322600 -160.102 18.6814 -210.998 91.6038 116.513 102.874 -86.6442 53.2828 -30.2612 TIMING: 322600 CPU: 978.153, 0.00298666/step Wall: 978.153, 0.00298666/step, 0.147176 hours remaining, 206.730469 MB of memory in use. ENERGY: 322600 766.8856 2030.1058 1971.4111 120.5889 -205614.4354 17490.6929 123.6857 0.0000 34330.0412 -148781.0243 299.8128 -183111.0655 -148689.6505 299.8813 -249.0116 -214.8087 559158.2845 -24.6796 -24.6169 PRESSURE: 322640 62.2525 2.42431 -130.932 -39.7555 33.3683 147.724 -136.482 15.7177 155.778 GPRESSURE: 322640 109.873 -36.5889 -145.351 -61.247 34.3237 149.186 -134.279 -69.4442 207.426 PRESSAVG: 322640 -130.087 54.404 -124.82 19.767 -1.69439 56.4459 -44.8866 -63.8719 11.9559 GPRESSAVG: 322640 -134.46 72.5759 -118.172 18.1348 -2.9548 52.9043 -48.0181 -63.2282 16.0784 TIMING: 322640 CPU: 978.27, 0.00293238/step Wall: 978.27, 0.00293238/step, 0.144469 hours remaining, 206.730469 MB of memory in use. ENERGY: 322640 744.8331 2057.2063 2001.2062 110.3125 -205850.2544 17816.0892 130.6645 0.0000 34191.3628 -148798.5798 298.6017 -182989.9426 -148699.9908 299.6038 83.7996 117.2074 558555.9776 -39.9420 -40.4455 PRESSURE: 322680 -82.3231 -0.607673 98.0719 -27.2469 1.7815 193.27 -54.7283 164.787 104.633 GPRESSURE: 322680 -6.84526 117.522 38.2241 -89.0218 26.0386 173.994 -60.3931 83.8668 111.173 PRESSAVG: 322680 -39.495 120.37 -7.5928 94.4415 21.259 90.4592 -98.2367 4.20434 55.5319 GPRESSAVG: 322680 -38.2305 126.189 -18.1027 80.3147 20.7296 88.3535 -97.4568 8.92551 54.9054 TIMING: 322680 CPU: 978.388, 0.00294266/step Wall: 978.388, 0.00294266/step, 0.144942 hours remaining, 206.730469 MB of memory in use. ENERGY: 322680 729.5599 2069.2621 2029.3810 108.0721 -205966.1847 17771.1998 126.8282 0.0000 34328.9649 -148802.9166 299.8034 -183131.8815 -148708.5076 299.4484 8.0304 43.4554 558344.8861 12.4320 12.4682 PRESSURE: 322720 0.129214 -14.3265 233.119 -70.4181 -74.4733 103.579 14.7667 119.456 71.8112 GPRESSURE: 322720 11.5559 -20.8648 249.136 -69.7504 24.4176 138.891 -5.8128 55.1281 54.5187 PRESSAVG: 322720 -181.6 49.141 162.479 3.58951 53.5213 46.233 -26.9202 35.3274 62.3168 GPRESSAVG: 322720 -181.909 44.1309 164.323 11.79 57.2558 50.2294 -26.6075 30.4725 58.6956 TIMING: 322720 CPU: 978.504, 0.00290119/step Wall: 978.504, 0.00290119/step, 0.142867 hours remaining, 206.730469 MB of memory in use. ENERGY: 322720 736.2538 2073.3360 1986.1578 114.1246 -206404.4812 18008.3967 117.7991 0.0000 34504.6938 -148863.7195 301.3381 -183368.4133 -148766.1480 299.0371 -0.8443 30.1640 559179.2652 -21.9206 -21.9859 PRESSURE: 322760 184.31 -105.919 253.165 -155.445 -25.3472 52.3648 30.0856 120.931 103.745 GPRESSURE: 322760 156.114 -65.1471 251.969 -243.192 51.831 49.7637 4.95454 96.7247 156.903 PRESSAVG: 322760 47.3698 8.427 275.033 -40.3074 -11.2679 79.4238 44.2471 140.659 70.7863 GPRESSAVG: 322760 48.0737 15.4808 282.218 -37.4611 -14.3158 79.763 31.9745 139.914 73.0309 TIMING: 322760 CPU: 978.62, 0.00290318/step Wall: 978.62, 0.00290318/step, 0.142933 hours remaining, 206.730469 MB of memory in use. ENERGY: 322760 747.2672 2088.6577 2009.4752 115.2889 -206098.2924 18012.7306 114.9964 0.0000 34246.8665 -148763.0099 299.0864 -183009.8764 -148657.3371 298.9476 87.5694 121.6159 558976.9278 35.6294 35.5962 PRESSURE: 322800 160.862 -71.8268 262.77 -118.426 -94.6471 205.644 98.1364 170.381 -40.8763 GPRESSURE: 322800 226.164 -77.4708 230.524 -71.5955 -72.8227 197.036 160.168 195.339 -23.8283 PRESSAVG: 322800 49.5716 -50.8203 241.898 -107.901 -9.1732 73.4 51.7664 78.8896 -72.9711 GPRESSAVG: 322800 50.0238 -64.8193 237.979 -102.25 -6.29664 81.3662 61.9013 73.0488 -77.0698 TIMING: 322800 CPU: 978.736, 0.00290256/step Wall: 978.736, 0.00290256/step, 0.142871 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 322800 743.9300 2078.8457 1979.2581 115.0936 -205864.5487 17923.7722 114.2479 0.0000 34054.7337 -148854.6675 297.4085 -182909.4013 -148757.3422 298.8430 8.4461 43.1711 559266.0543 -10.8576 -11.1142 PRESSURE: 322840 28.8026 75.9749 191.138 46.3034 -3.31251 172.597 -4.30226 90.9764 -229.162 GPRESSURE: 322840 50.4266 41.4525 194.178 15.3895 56.3384 253.764 -58.2869 124.244 -207.418 PRESSAVG: 322840 160.058 44.251 214.574 5.12396 -183.57 192.479 48.9732 141.13 -104.4 GPRESSAVG: 322840 159.833 52.4521 211.634 -8.42888 -184.71 182.936 54.7717 155.586 -101.033 TIMING: 322840 CPU: 978.851, 0.00288411/step Wall: 978.851, 0.00288411/step, 0.14193 hours remaining, 206.730469 MB of memory in use. ENERGY: 322840 747.4959 2034.0082 2008.0709 129.2830 -206283.1480 17995.9542 110.9326 0.0000 34338.8394 -148918.5639 299.8896 -183257.4034 -148823.1273 298.8233 -67.8906 -33.5511 559350.5692 -42.6373 -41.9702 PRESSURE: 322880 244.917 78.3349 317.029 39.445 -72.6311 128.963 90.1752 90.5963 332.31 GPRESSURE: 322880 241.54 -14.155 375.548 95.3452 -3.62712 88.0607 52.3769 124.08 359.969 PRESSAVG: 322880 1.23124 70.0664 167.678 37.8275 -61.9056 85.4185 -37.3677 9.9263 140.484 GPRESSAVG: 322880 8.70044 75.1928 179.023 41.2858 -65.4959 89.7777 -49.1607 10.1137 136.845 TIMING: 322880 CPU: 978.97, 0.00296899/step Wall: 978.97, 0.00296899/step, 0.146074 hours remaining, 206.730469 MB of memory in use. ENERGY: 322880 722.6446 2082.2425 1964.3995 117.5597 -206486.6004 18251.4988 103.1980 0.0000 34318.8183 -148926.2390 299.7148 -183245.0573 -148833.3093 299.8818 168.1988 199.2942 558384.1465 26.6033 26.6833 PRESSURE: 322920 -247.868 -52.3792 251.006 -89.0225 27.3164 -35.5225 90.5198 71.2623 -144.505 GPRESSURE: 322920 -200.118 -131.614 214.146 6.34451 84.6553 -104.483 45.2043 62.0647 -165.623 PRESSAVG: 322920 72.2448 41.9037 93.3207 4.29751 -29.8634 -6.97234 -115.463 23.1637 22.5474 GPRESSAVG: 322920 67.6481 36.7753 78.7223 9.11731 -29.4063 -13.2517 -112.754 21.875 25.4109 TIMING: 322920 CPU: 979.087, 0.00293115/step Wall: 979.087, 0.00293115/step, 0.14418 hours remaining, 206.730469 MB of memory in use. ENERGY: 322920 712.2110 2062.2206 1947.2559 116.3083 -205827.3617 17768.4464 112.5346 0.0000 34126.2084 -148982.1766 298.0327 -183108.3850 -148883.1913 298.6472 -121.6856 -93.6950 559674.1925 21.6429 21.2176 PRESSURE: 322960 -276.145 44.6153 123.598 11.0484 193.776 -30.4615 118.636 169.083 -79.7563 GPRESSURE: 322960 -300.352 -28.4969 188.077 83.4007 233.892 27.6176 27.1033 104.649 13.0262 PRESSAVG: 322960 -58.616 69.9694 94.9479 26.0379 77.443 -182.151 15.6234 -17.257 -55.9746 GPRESSAVG: 322960 -59.1425 68.8109 93.5784 23.3762 76.7507 -176.781 22.1524 -27.4032 -53.8902 TIMING: 322960 CPU: 979.206, 0.00296837/step Wall: 979.206, 0.00296837/step, 0.145978 hours remaining, 206.730469 MB of memory in use. ENERGY: 322960 702.7173 2027.6944 1966.3118 104.8772 -205800.3419 17774.8727 117.2235 0.0000 34207.3253 -148899.3198 298.7411 -183106.6451 -148802.2681 298.9525 -54.0419 -17.8112 559671.8654 -12.3825 -12.0940 PRESSURE: 323000 93.5664 -49.4695 -55.2168 -25.3763 -61.6063 -116.551 -61.2265 83.8624 -162.319 GPRESSURE: 323000 163.285 -69.7611 -28.2174 -14.5374 -27.6121 -81.1721 -74.7309 117.08 -161.14 PRESSAVG: 323000 56.323 94.1161 33.4141 94.9882 136.514 -143.924 31.9112 51.9205 -31.9893 GPRESSAVG: 323000 55.2066 93.49 43.0727 99.524 140.439 -145.988 24.4431 50.4528 -34.0382 TIMING: 323000 CPU: 979.326, 0.0030016/step Wall: 979.326, 0.0030016/step, 0.147579 hours remaining, 206.730469 MB of memory in use. ENERGY: 323000 756.1074 2040.0742 1955.4386 116.4705 -206272.7074 18088.8782 115.0938 0.0000 34308.2879 -148892.3569 299.6228 -183200.6448 -148792.2120 299.3134 -43.4529 -8.4893 559105.1620 53.6158 53.8693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 323000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 323000 WRITING COORDINATES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 323000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 323040 162.64 23.4565 26.8978 43.9222 -80.0304 -156.77 54.3072 -35.3119 -423.073 GPRESSURE: 323040 207.418 47.3163 -72.2195 45.3142 8.19624 -175.875 115.462 60.8339 -443.982 PRESSAVG: 323040 171.372 -19.3493 23.7537 5.48308 68.4856 -118.488 32.9115 73.8779 -199.664 GPRESSAVG: 323040 170.885 -19.9437 13.5408 9.47461 70.8651 -123.176 43.2166 85.1192 -202.545 TIMING: 323040 CPU: 979.489, 0.00406257/step Wall: 979.489, 0.00406257/step, 0.199698 hours remaining, 206.730469 MB of memory in use. ENERGY: 323040 733.3690 2090.9378 1966.7753 105.6597 -205878.5743 17801.0412 109.2312 0.0000 34232.9807 -148838.5794 298.9651 -183071.5601 -148747.6111 298.8869 -113.4878 -76.1224 558994.2921 13.3980 13.0684 PRESSURE: 323080 -87.5065 -94.5483 -37.1329 -124.119 -147.335 -53.4682 -70.1494 -9.27556 -123.707 GPRESSURE: 323080 3.21172 -64.2711 1.65566 -211.787 -111.367 -51.1517 -128.499 33.2262 -146.308 PRESSAVG: 323080 75.8218 -25.7589 -8.55803 -28.7624 53.3388 -73.4206 -0.077991 -4.97894 -110.964 GPRESSAVG: 323080 75.0587 -35.8361 -3.95687 -35.5238 52.7079 -61.2519 1.42207 -14.3026 -110.719 TIMING: 323080 CPU: 979.608, 0.00297962/step Wall: 979.608, 0.00297963/step, 0.146432 hours remaining, 206.730469 MB of memory in use. ENERGY: 323080 764.1811 2049.3534 1990.9285 110.2059 -205728.8276 17731.6464 117.4519 0.0000 34129.3529 -148835.7075 298.0601 -182965.0604 -148736.4484 299.4833 -119.5164 -84.8211 557606.0552 6.0654 5.6825 PRESSURE: 323120 -13.8732 74.341 -50.1639 48.7694 -170.361 -36.6751 -101.105 -92.3384 -388.15 GPRESSURE: 323120 -14.3622 22.3105 -5.95497 66.473 -163.304 -112.21 -92.9504 -85.6378 -300.777 PRESSAVG: 323120 115.613 13.9887 2.72053 -15.621 90.1377 18.9937 -59.6656 7.50684 -41.8748 GPRESSAVG: 323120 119.804 19.5121 12.7547 -17.481 85.3894 15.4314 -71.1037 -3.18381 -40.9207 TIMING: 323120 CPU: 979.726, 0.00295422/step Wall: 979.726, 0.00295422/step, 0.145151 hours remaining, 206.730469 MB of memory in use. ENERGY: 323120 773.1922 2070.1888 1982.5763 112.3440 -205898.2148 17738.1348 116.8030 0.0000 34240.6449 -148864.3309 299.0321 -183104.9758 -148764.7784 299.4246 -190.7946 -159.4812 557567.0261 54.6252 54.7574 PRESSURE: 323160 46.3953 44.8852 74.1245 2.3799 82.5528 -0.43304 36.9258 -41.6738 -263.131 GPRESSURE: 323160 91.9617 -7.86196 34.2886 -34.1723 78.3147 77.9811 18.572 -132.871 -192.217 PRESSAVG: 323160 133.056 -23.399 -13.7779 -50.1431 86.5731 -52.6809 -55.8671 -86.2584 -125.685 GPRESSAVG: 323160 133.683 -16.5983 -20.6737 -51.437 84.28 -48.3105 -53.6129 -80.8223 -123.237 TIMING: 323160 CPU: 979.845, 0.00296904/step Wall: 979.845, 0.00296904/step, 0.145846 hours remaining, 206.730469 MB of memory in use. ENERGY: 323160 712.2003 2136.0004 1996.4234 124.6748 -206109.0132 17892.2860 114.4148 0.0000 34275.6173 -148857.3961 299.3375 -183133.0134 -148750.4473 299.3615 -44.7276 -7.3137 558007.0496 31.3147 31.5754 PRESSURE: 323200 -359.781 62.8632 -74.0498 9.65949 -34.1898 -59.634 -53.8329 -87.2816 -493.909 GPRESSURE: 323200 -293.78 20.2308 -99.623 3.54909 -73.7205 -6.04878 -74.5275 -105.249 -422.159 PRESSAVG: 323200 120.491 111.9 39.9962 51.6082 117.36 -34.134 21.4556 -92.4484 -202.306 GPRESSAVG: 323200 119.586 122.641 33.1611 43.819 121.069 -40.0982 31.2408 -84.3751 -203.843 TIMING: 323200 CPU: 979.961, 0.00290609/step Wall: 979.961, 0.00290609/step, 0.142721 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 323200 725.9836 2097.3631 1998.3128 102.8604 -205712.3035 17635.5876 119.2936 0.0000 34262.8476 -148770.0548 299.2260 -183032.9024 -148668.2774 299.7482 -295.9600 -263.2196 559872.2260 11.8484 12.2707 PRESSURE: 323240 -80.3304 53.0106 -170.08 10.9005 -61.5701 -94.6561 -107.79 -5.28372 -64.3663 GPRESSURE: 323240 -44.1535 84.4714 -135.401 35.2756 -77.6204 -18.8263 -179.992 -16.2231 5.40698 PRESSAVG: 323240 24.3566 -52.092 -120.584 -94.8511 27.6962 -96.0458 -74.1841 -59.4209 -147.84 GPRESSAVG: 323240 21.928 -61.2449 -107.861 -87.2914 27.4926 -100.96 -79.5358 -61.9472 -144.923 TIMING: 323240 CPU: 980.078, 0.00292742/step Wall: 980.078, 0.00292742/step, 0.143736 hours remaining, 206.730469 MB of memory in use. ENERGY: 323240 764.5411 2080.9731 1998.8053 117.7306 -205787.7268 17684.8451 116.8168 0.0000 34287.7675 -148736.2473 299.4436 -183024.0148 -148647.3194 300.0457 -68.7556 -38.7890 558324.4985 -31.9290 -31.8342 PRESSURE: 323280 130.009 -149.02 -164.681 -222.52 83.2572 17.5255 -95.6185 59.7445 145.143 GPRESSURE: 323280 168.54 -109.613 -193.872 -198.344 92.1967 23.5631 -84.7635 24.2491 193.029 PRESSAVG: 323280 11.1701 85.5008 -84.135 35.6183 -8.53574 -154.528 -8.71227 -70.1522 87.8968 GPRESSAVG: 323280 17.55 84.8464 -87.5672 39.635 -11.1277 -154.58 -8.71087 -68.9683 84.0512 TIMING: 323280 CPU: 980.196, 0.00293257/step Wall: 980.196, 0.00293257/step, 0.143957 hours remaining, 206.730469 MB of memory in use. ENERGY: 323280 733.5888 2074.7831 2019.5366 112.9728 -205788.2123 17800.9367 110.7665 0.0000 34257.3384 -148678.2893 299.1779 -182935.6277 -148582.0919 300.0734 119.4698 151.2550 558293.5797 30.1770 30.1579 PRESSURE: 323320 29.8593 -66.9149 262.788 -155.019 -44.469 31.9037 160.039 -3.79926 -195.934 GPRESSURE: 323320 90.8296 -133.1 315.422 -151.091 -31.5751 34.1185 151.862 -48.0937 -163.831 PRESSAVG: 323320 -12.3642 -4.1339 50.4054 -89.802 77.0083 -1.76745 28.7309 10.187 104.581 GPRESSAVG: 323320 -14.3057 -4.30726 49.1867 -91.2285 78.0421 -2.3049 25.0248 9.516 105.87 TIMING: 323320 CPU: 980.313, 0.00294186/step Wall: 980.313, 0.00294186/step, 0.14438 hours remaining, 206.730469 MB of memory in use. ENERGY: 323320 738.3471 2064.6786 1980.1403 116.9072 -205863.3669 17842.4896 111.5241 0.0000 34296.4696 -148712.8104 299.5196 -183009.2799 -148618.2920 300.0498 -70.1814 -34.8588 559646.2868 56.4085 56.5354 PRESSURE: 323360 -353.42 -57.5056 326.477 -144.955 -201.42 67.5017 126.548 37.573 -286.583 GPRESSURE: 323360 -329.658 -74.4321 283.451 -126.176 -184.704 -63.2097 158.2 135.096 -221.388 PRESSAVG: 323360 -75.0117 28.8877 179.205 -57.6443 -32.4187 18.6555 20.4175 -17.7521 71.6442 GPRESSAVG: 323360 -77.9619 29.2182 172.607 -54.4009 -28.5831 24.6958 26.6656 -21.294 71.6124 TIMING: 323360 CPU: 980.431, 0.00293258/step Wall: 980.431, 0.00293258/step, 0.143892 hours remaining, 206.730469 MB of memory in use. ENERGY: 323360 763.9838 2096.9384 2006.8675 113.2856 -205541.2232 17578.6298 109.4798 0.0000 34188.8952 -148683.1432 298.5801 -182872.0384 -148591.8316 300.0881 -280.4746 -245.2499 559923.8610 -11.9287 -11.6442 PRESSURE: 323400 -105.298 -124.91 194.737 -118.628 -49.8725 58.1145 61.2259 8.51035 -59.3746 GPRESSURE: 323400 -43.8476 -137.616 138.064 -26.0868 -52.8981 66.553 110.171 45.8903 -5.46063 PRESSAVG: 323400 -149.238 18.522 224.219 -34.915 39.7675 100.203 38.2137 56.5947 54.0724 GPRESSAVG: 323400 -147.056 20.5029 219.427 -47.4883 40.0865 96.5109 49.7224 55.3647 52.612 TIMING: 323400 CPU: 980.548, 0.002943/step Wall: 980.548, 0.002943/step, 0.144371 hours remaining, 206.730469 MB of memory in use. ENERGY: 323400 709.0810 2073.5504 2000.9468 103.7335 -205633.4149 17624.8746 106.6681 0.0000 34327.6467 -148686.9137 299.7919 -183014.5604 -148588.1160 300.9213 -71.5150 -34.0688 559725.7584 -18.4661 -18.1193 PRESSURE: 323440 -415.336 -59.2763 106.905 -0.334276 -386.795 -80.3572 155.407 -166.316 -307.277 GPRESSURE: 323440 -431.319 -41.0042 -13.7529 51.9511 -326.692 -113.782 141.148 -108.557 -261.375 PRESSAVG: 323440 -159.084 -65.8312 138.455 -35.246 -20.6313 11.3828 106.969 -54.3725 61.8742 GPRESSAVG: 323440 -159.184 -75.4177 140.815 -17.8827 -20.6464 12.6926 98.0257 -55.6298 62.1551 TIMING: 323440 CPU: 980.664, 0.00290523/step Wall: 980.664, 0.00290522/step, 0.142485 hours remaining, 206.730469 MB of memory in use. ENERGY: 323440 735.6825 2088.8998 1977.8889 108.1556 -205417.5639 17370.1846 109.4645 0.0000 34358.5385 -148668.7496 300.0617 -183027.2880 -148568.2195 299.3829 -369.8027 -339.7956 559268.9713 -39.2802 -39.2250 PRESSURE: 323480 278.918 -21.3205 -143.354 90.5221 43.2875 37.9757 -23.8561 18.2379 167.53 GPRESSURE: 323480 319.913 30.1476 -169.694 49.2481 67.2446 81.9474 -9.74001 2.35785 195.243 PRESSAVG: 323480 19.5172 -19.5444 -50.4279 75.4907 -74.5708 6.1271 36.2953 -66.9077 33.881 GPRESSAVG: 323480 18.3437 -22.0991 -36.0155 72.0754 -74.6326 -6.76931 29.3821 -51.6784 35.3163 TIMING: 323480 CPU: 980.781, 0.00290411/step Wall: 980.781, 0.00290411/step, 0.142398 hours remaining, 206.730469 MB of memory in use. ENERGY: 323480 685.9789 2046.6996 1974.4698 110.9400 -205774.4835 17872.2858 107.7517 0.0000 34352.3438 -148624.0139 300.0076 -182976.3577 -148524.4198 300.0178 163.2452 194.1334 558025.1861 -7.0575 -6.9909 PRESSURE: 323520 -101.569 -188.069 -114.588 -106.917 -95.1057 -378.334 17.5279 -286.257 264.927 GPRESSURE: 323520 -98.5693 -206.41 -130.461 -23.6144 -23.2328 -385.953 29.7965 -220.042 289.295 PRESSAVG: 323520 42.3783 -267.39 -79.9646 -166.274 76.7567 -127.485 52.671 -88.6987 -23.4113 GPRESSAVG: 323520 41.0195 -255.495 -95.3254 -174.414 78.982 -110.703 67.2316 -97.6975 -24.3643 TIMING: 323520 CPU: 980.898, 0.00293732/step Wall: 980.898, 0.00293733/step, 0.143994 hours remaining, 206.730469 MB of memory in use. ENERGY: 323520 766.8702 2082.6959 1974.7574 122.9619 -205861.1642 17879.7707 111.5900 0.0000 34310.5934 -148611.9247 299.6429 -182922.5181 -148523.7415 300.5553 22.7509 55.8311 557534.9865 31.9079 31.8791 PRESSURE: 323560 65.1313 -192.006 80.7868 -169.961 246.048 -147.084 91.7944 78.7659 -302.89 GPRESSURE: 323560 80.7833 -251.034 58.3038 -147.171 248.858 -129.31 51.4886 26.98 -219.053 PRESSAVG: 323560 139.724 -138.455 94.051 -91.8026 4.64456 -224.941 161.856 -73.7874 -112.999 GPRESSAVG: 323560 145.316 -140.697 100.029 -85.5313 -0.954476 -227.653 144.981 -74.4431 -111.744 TIMING: 323560 CPU: 981.014, 0.00290048/step Wall: 981.014, 0.00290048/step, 0.142156 hours remaining, 206.730469 MB of memory in use. ENERGY: 323560 720.8148 2080.6365 1991.7721 108.0147 -205965.8808 17844.2413 118.4063 0.0000 34460.5484 -148641.4467 300.9525 -183101.9951 -148541.5014 300.4857 2.7632 36.8628 557218.9329 10.4567 10.8726 PRESSURE: 323600 9.42307 118.953 158.01 119.034 22.3211 -351.626 132.042 -33.9616 -457.48 GPRESSURE: 323600 -23.0304 49.3679 206.599 104.749 91.0812 -337.5 133.595 48.5826 -396.717 PRESSAVG: 323600 7.63597 -113.62 30.9664 -96.4504 164.237 -143.398 11.6092 159.772 -272.648 GPRESSAVG: 323600 5.21228 -122.854 31.9949 -103.626 166.128 -145.801 24.7493 162.111 -271.108 TIMING: 323600 CPU: 981.131, 0.00291031/step Wall: 981.131, 0.00291031/step, 0.142605 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 323600 726.8051 2094.7193 1974.4360 127.5806 -205480.5141 17514.5471 117.7015 0.0000 34232.1075 -148692.6170 298.9575 -182924.7245 -148595.8275 299.4913 -141.9120 -109.5555 557281.9517 -33.5916 -33.2557 PRESSURE: 323640 81.9558 -35.0019 -120.562 -42.5151 -65.6393 -114.406 -121.053 176.187 -154.289 GPRESSURE: 323640 121.311 -19.8829 -70.5961 -81.7007 -21.5537 -56.2837 -129.704 204.459 -128.176 PRESSAVG: 323640 103.391 27.8605 76.9932 15.29 164.482 -242.919 68.9471 73.4736 -141.533 GPRESSAVG: 323640 108.343 38.3848 83.9931 14.3273 164.414 -238.229 61.7793 62.8295 -146.812 TIMING: 323640 CPU: 981.247, 0.00292147/step Wall: 981.247, 0.00292147/step, 0.143119 hours remaining, 206.730469 MB of memory in use. ENERGY: 323640 776.9037 2074.4860 1996.7435 112.3417 -206166.5176 17970.4838 122.7168 0.0000 34456.2388 -148656.6032 300.9149 -183112.8420 -148558.8494 300.4836 -45.9908 -9.4729 556759.2890 42.1133 41.9817 PRESSURE: 323680 132.236 167.135 -24.8704 111.728 -142.04 -191.375 3.54835 -8.09467 44.1878 GPRESSURE: 323680 176.317 151.037 -53.1622 84.9423 -153.974 -159.823 0.950474 -42.0376 121.705 PRESSAVG: 323680 174.501 -66.2341 -17.4279 -90.5931 10.5305 -53.2983 -8.61114 170.479 -79.3234 GPRESSAVG: 323680 173.065 -65.2052 -16.6095 -89.4217 5.40224 -55.9157 -16.6823 174.004 -73.0711 TIMING: 323680 CPU: 981.365, 0.0029408/step Wall: 981.365, 0.0029408/step, 0.144034 hours remaining, 206.730469 MB of memory in use. ENERGY: 323680 694.9505 2091.1670 2005.0396 112.4479 -205997.5697 17901.8385 117.2057 0.0000 34396.3539 -148678.5666 300.3919 -183074.9205 -148589.4902 301.1122 11.4615 48.0163 556737.1543 35.2360 35.1319 PRESSURE: 323720 162.627 124.088 -227.203 36.5338 164.288 53.4005 -132.38 116.295 -126.138 GPRESSURE: 323720 194.714 122.423 -188.437 20.3192 172.741 70.8336 -71.3352 60.4819 -76.4071 PRESSAVG: 323720 76.3812 72.0065 -98.2225 -7.18341 -6.43877 -199.712 -30.1609 -59.1171 -151.833 GPRESSAVG: 323720 78.7005 73.4624 -99.3229 -0.429554 -6.22946 -205.116 -29.3145 -51.9347 -154.533 TIMING: 323720 CPU: 981.481, 0.00289374/step Wall: 981.481, 0.00289375/step, 0.141697 hours remaining, 206.730469 MB of memory in use. ENERGY: 323720 717.9500 2080.9362 1988.1086 118.3234 -206216.7630 17875.3853 119.3056 0.0000 34660.3463 -148656.4076 302.6974 -183316.7539 -148561.5977 300.4846 66.9255 97.0161 556202.2177 -27.2968 -27.3540 PRESSURE: 323760 -83.9352 -108.37 67.4347 -175.1 -58.9164 23.0718 97.9987 34.336 -93.619 GPRESSURE: 323760 -19.1759 -115.698 65.6368 -172.778 -2.41589 -92.2132 116.768 45.3405 -113.128 PRESSAVG: 323760 3.7659 -3.14072 -102.233 -76.111 -25.3945 -9.4277 -14.7031 6.98797 -20.4166 GPRESSAVG: 323760 -4.3969 -9.18645 -106.482 -75.5712 -14.7384 -11.2253 -13.3546 16.8837 -23.454 TIMING: 323760 CPU: 981.596, 0.00287361/step Wall: 981.596, 0.00287361/step, 0.140679 hours remaining, 206.730469 MB of memory in use. ENERGY: 323760 754.9859 2131.4500 1972.4618 109.5957 -205892.5266 17726.2989 116.1095 0.0000 34394.1613 -148687.4636 300.3728 -183081.6250 -148594.0494 299.8740 -78.8235 -44.9065 557064.0552 -14.0150 -14.1964 PRESSURE: 323800 -21.2395 -70.8392 -44.2113 -39.8401 -10.9044 -11.6178 -72.2825 -69.7995 7.91722 GPRESSURE: 323800 -10.7904 -79.506 -36.6622 30.3403 -63.5433 101.964 -122.159 -118.633 146.515 PRESSAVG: 323800 -57.2302 35.6107 -45.9777 13.4992 -81.2638 -42.2067 -50.1476 -71.7322 145.221 GPRESSAVG: 323800 -56.1883 31.9146 -48.0932 13.2415 -92.5009 -38.6664 -44.8346 -79.4475 156.001 TIMING: 323800 CPU: 981.711, 0.00289167/step Wall: 981.711, 0.00289167/step, 0.141531 hours remaining, 206.730469 MB of memory in use. ENERGY: 323800 741.2171 2066.7326 1996.1171 109.1694 -205860.7879 17714.1036 106.7851 0.0000 34488.7151 -148637.9479 301.1985 -183126.6630 -148538.7746 300.5186 -8.0756 24.0605 557195.6810 2.2424 2.4373 PRESSURE: 323840 -113.782 -43.659 -11.6504 81.3324 263.605 187.745 -105.986 120.057 -133.273 GPRESSURE: 323840 -96.2874 -55.6511 -111.036 153.087 269.179 233.672 -10.0446 207.325 -48.9557 PRESSAVG: 323840 -58.6069 12.0304 7.15608 95.7967 5.45266 58.4554 -59.8001 12.2151 113.939 GPRESSAVG: 323840 -62.2772 20.6075 9.45517 89.3519 13.0655 63.7502 -54.5607 4.71969 110.821 TIMING: 323840 CPU: 981.827, 0.0028878/step Wall: 981.827, 0.0028878/step, 0.14131 hours remaining, 206.730469 MB of memory in use. ENERGY: 323840 738.0690 2048.8328 1967.2365 105.7581 -205592.1910 17683.1391 111.2394 0.0000 34294.4527 -148643.4635 299.5020 -182937.9162 -148544.3396 300.0853 5.5165 41.3119 557144.4993 20.2616 20.5365 PRESSURE: 323880 105.269 135.393 49.1374 203.099 -116.808 -53.9999 -56.4955 -77.4907 123.059 GPRESSURE: 323880 121.732 79.2234 75.4552 210.676 -113.889 -40.5529 -9.94273 -144.361 191.386 PRESSAVG: 323880 -51.6426 93.4702 122.121 200.842 78.4631 81.7831 18.7756 21.7332 36.1295 GPRESSAVG: 323880 -50.2936 77.1576 124.501 218.315 77.9944 69.7628 17.1784 25.7499 35.6321 TIMING: 323880 CPU: 981.944, 0.00293832/step Wall: 981.944, 0.00293833/step, 0.143749 hours remaining, 206.730469 MB of memory in use. ENERGY: 323880 733.1000 2076.1398 1974.3796 113.9772 -205593.9672 17691.3984 110.1026 0.0000 34323.1532 -148571.7163 299.7526 -182894.8695 -148479.8560 300.2003 37.1734 66.4097 557218.0618 20.9834 21.1109 PRESSURE: 323920 174.62 -56.7516 26.5069 -47.6075 3.97551 -73.8666 -67.7839 -52.6394 -38.5345 GPRESSURE: 323920 222.04 10.9438 9.74885 -63.2475 79.2112 13.3628 -50.7428 -89.6545 -55.648 PRESSAVG: 323920 -8.32402 55.0119 59.9535 90.9714 -28.9827 3.82682 -32.8775 7.11243 8.30883 GPRESSAVG: 323920 -8.19282 69.2542 53.1085 71.8476 -30.7393 7.50837 -36.5427 7.23822 11.0134 TIMING: 323920 CPU: 982.06, 0.00288767/step Wall: 982.06, 0.00288767/step, 0.141239 hours remaining, 206.730469 MB of memory in use. ENERGY: 323920 709.9568 2082.0413 1963.3065 122.8960 -205809.9075 17819.9367 117.5445 0.0000 34408.7367 -148585.4888 300.5001 -182994.2255 -148487.8229 300.0382 46.6870 81.8676 557035.2516 -9.6660 -9.3062 PRESSURE: 323960 30.7101 31.9556 55.4117 -31.8463 -52.0747 -50.4726 38.7992 66.9646 2.78365 GPRESSURE: 323960 69.7291 16.287 58.4835 24.27 -42.3292 -117.138 -37.9121 63.8317 53.6423 PRESSAVG: 323960 70.9525 52.5506 -4.64086 9.22621 -32.1675 -108.983 -62.5729 -44.0914 -9.28854 GPRESSAVG: 323960 77.5672 52.954 9.15825 12.7263 -34.7144 -100.434 -73.3916 -49.7763 -12.8428 TIMING: 323960 CPU: 982.176, 0.00291086/step Wall: 982.176, 0.00291086/step, 0.142341 hours remaining, 206.730469 MB of memory in use. ENERGY: 323960 737.6653 2083.3445 1989.4645 122.9000 -205914.9999 17710.1916 116.4003 0.0000 34446.6874 -148708.3464 300.8315 -183155.0338 -148607.2210 301.0674 -6.1936 27.0140 556296.7726 9.8322 10.0033 PRESSURE: 324000 137.949 188.567 -99.1384 126.914 -144.74 -176.789 -90.0537 -117.059 189.84 GPRESSURE: 324000 184.023 173.804 -12.4421 184.187 -95.1102 -133.435 -88.9401 -128.427 197.861 PRESSAVG: 324000 56.5398 52.1222 -35.787 -6.48674 -127.603 -137.712 -39.8765 -29.1352 31.9618 GPRESSAVG: 324000 61.5095 53.0934 -44.132 -9.16413 -125.893 -151.999 -38.2805 -19.3753 25.9068 TIMING: 324000 CPU: 982.294, 0.00293717/step Wall: 982.294, 0.00293717/step, 0.143595 hours remaining, 206.730469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 324000 710.9421 2116.0924 1945.6104 115.4075 -205921.7857 17703.5319 108.7818 0.0000 34442.3833 -148779.0363 300.7939 -183221.4196 -148678.7743 300.0524 61.0162 95.5911 556251.8201 -13.0339 -12.8256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 324000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 324000 WRITING COORDINATES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 324000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 324040 -123.673 -6.28695 -147.827 -64.9417 30.9183 -123.078 -165.564 -72.1698 151.278 GPRESSURE: 324040 -43.5675 3.51552 -113.755 -19.2536 45.0438 -34.8334 -79.8945 -32.6038 160.744 PRESSAVG: 324040 -3.51735 110.756 -101.64 54.4121 -54.6212 -139.312 -98.4217 -101.272 178.051 GPRESSAVG: 324040 -11.2458 110.176 -101.124 56.9447 -55.2219 -122.965 -91.4628 -108.46 186.23 TIMING: 324040 CPU: 982.554, 0.00651291/step Wall: 982.554, 0.0065129/step, 0.318336 hours remaining, 206.730469 MB of memory in use. ENERGY: 324040 760.6909 2086.1596 1982.0189 119.0840 -206398.1989 18004.5607 113.4877 0.0000 34493.3113 -148838.8859 301.2387 -183332.1972 -148739.6543 300.9674 19.5078 54.0734 555758.2309 39.9709 39.9208 PRESSURE: 324080 -182.034 -100.729 -147.727 -150.004 143.894 -53.8741 -151.737 -8.77533 -180.826 GPRESSURE: 324080 -151.244 -120.61 -188.53 -82.381 148.36 -125.283 -175.514 0.453845 -111.865 PRESSAVG: 324080 34.5213 52.3242 -40.5923 -0.0933247 -6.76644 -113.059 -53.8821 -54.0107 -32.3044 GPRESSAVG: 324080 35.4933 47.1898 -49.3816 4.58885 -10.9915 -122.422 -48.7893 -52.8643 -29.647 TIMING: 324080 CPU: 982.67, 0.00289727/step Wall: 982.67, 0.00289727/step, 0.14158 hours remaining, 206.730469 MB of memory in use. ENERGY: 324080 759.3127 2092.7594 1961.1433 110.8860 -206366.8318 17882.7407 119.2064 0.0000 34617.2659 -148823.5174 302.3212 -183440.7833 -148727.2849 301.3490 -72.9886 -38.2497 556223.7221 -1.5165 -1.7150 PRESSURE: 324120 57.6272 34.3758 -59.499 -11.3229 -52.3801 -75.1286 -49.6421 -126.183 -68.2194 GPRESSURE: 324120 71.8707 69.7028 -35.9792 -16.8958 -56.0266 -39.9132 -23.261 -146.23 16.193 PRESSAVG: 324120 33.7509 81.0431 -28.2938 31.8051 64.3819 -82.1613 -33.0276 -71.1803 5.30998 GPRESSAVG: 324120 31.4894 83.0489 -19.7233 25.8577 73.2203 -81.0201 -40.1497 -70.9063 -0.699002 TIMING: 324120 CPU: 982.787, 0.00292235/step Wall: 982.787, 0.00292235/step, 0.142773 hours remaining, 206.730469 MB of memory in use. ENERGY: 324120 736.9092 2039.9472 1987.5294 99.7627 -206208.2701 17976.9112 123.2447 0.0000 34405.5393 -148838.4262 300.4721 -183243.9656 -148742.6572 300.1474 -20.9908 10.6790 556284.6121 34.4809 34.6702 PRESSURE: 324160 -65.6076 123.108 -11.3142 94.6164 -78.506 205.951 27.8084 145.763 -113.428 GPRESSURE: 324160 -27.4955 86.8281 46.9449 96.2061 -26.4988 192.145 -33.2687 109.193 -95.2441 PRESSAVG: 324160 -81.174 61.094 10.7379 17.8825 17.4221 67.6016 38.9891 3.69948 -51.0492 GPRESSAVG: 324160 -81.3491 64.7362 14.6722 24.2545 11.4883 71.2303 39.6421 8.00179 -45.6174 TIMING: 324160 CPU: 982.904, 0.00293312/step Wall: 982.904, 0.00293312/step, 0.143267 hours remaining, 206.730469 MB of memory in use. ENERGY: 324160 726.4980 2032.6810 1971.2465 114.7276 -205654.3723 17581.8592 112.4879 0.0000 34297.9741 -148816.8981 299.5327 -183114.8722 -148727.1368 300.4259 -85.8470 -49.7462 556892.8980 -38.2670 -38.4927 PRESSURE: 324200 -47.0882 -169.975 -39.6605 -155.744 -251.947 -161.759 -39.4548 -187.42 -290.51 GPRESSURE: 324200 9.72619 -162.438 14.0218 -63.5707 -212.005 -172.539 -68.5055 -136.056 -298.52 PRESSAVG: 324200 -37.4794 -3.75915 30.4622 -10.5473 -40.8331 93.0832 67.2543 54.9768 114.828 GPRESSAVG: 324200 -33.4616 -0.822903 29.0709 -19.0954 -35.6518 89.4343 69.5825 48.5633 105.71 TIMING: 324200 CPU: 983.021, 0.00290045/step Wall: 983.021, 0.00290045/step, 0.141638 hours remaining, 206.730469 MB of memory in use. ENERGY: 324200 767.7614 2085.2155 1964.9497 131.0097 -205482.9880 17431.6668 107.4190 0.0000 34142.7169 -148852.2489 298.1768 -182994.9658 -148753.5860 300.1913 -196.5151 -166.9329 557608.8439 12.1717 12.1988 PRESSURE: 324240 -31.8665 -107.731 112.897 -49.755 -586.14 218.831 108.044 132.074 -75.6758 GPRESSURE: 324240 -37.9562 -90.9329 154.051 -91.5847 -499.251 164.707 99.929 221.606 -42.8813 PRESSAVG: 324240 -82.0462 -69.185 74.3171 -24.1803 -103.267 93.4511 80.4013 44.7096 89.0172 GPRESSAVG: 324240 -84.8538 -76.2304 68.5788 -17.3357 -106.219 85.0277 83.5439 61.6948 95.4553 TIMING: 324240 CPU: 983.138, 0.00294907/step Wall: 983.138, 0.00294907/step, 0.14398 hours remaining, 206.730469 MB of memory in use. ENERGY: 324240 751.9513 2077.5020 1956.8004 107.3608 -205558.9524 17515.3088 105.6953 0.0000 34229.8324 -148814.5015 298.9376 -183044.3339 -148720.2978 300.0847 -231.2276 -193.3627 557385.4814 -32.0987 -31.8724 PRESSURE: 324280 -23.8217 -97.7347 232.36 -88.809 51.2711 180.852 190.615 65.6686 -120.3 GPRESSURE: 324280 19.7153 -130.117 216.066 -48.6614 48.0857 204.237 206.732 22.0661 -62.8657 PRESSAVG: 324280 89.4786 -49.9666 161.381 -15.567 -56.0287 106.939 136.624 -15.874 39.0185 GPRESSAVG: 324280 90.0424 -47.0341 167.061 -13.2421 -56.8136 120.135 132.753 -24.7285 38.8999 TIMING: 324280 CPU: 983.254, 0.00289429/step Wall: 983.254, 0.00289429/step, 0.141274 hours remaining, 206.730469 MB of memory in use. ENERGY: 324280 724.0841 2067.9725 1952.4929 112.0521 -205811.8906 17688.2272 110.4906 0.0000 34309.8074 -148846.7639 299.6361 -183156.5712 -148745.9745 299.7921 -30.9502 1.6451 557097.3588 24.1561 24.0429 LDB: ============= START OF LOAD BALANCING ============== 986.664 LDB: ============== END OF LOAD BALANCING =============== 986.664 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 986.666 PRESSURE: 324320 -199.159 87.264 109.632 36.1615 -5.52345 61.1747 -13.1045 9.83437 183.905 GPRESSURE: 324320 -177.726 34.3316 132.692 82.395 69.5666 24.9655 -39.1561 -91.015 203.001 PRESSAVG: 324320 -97.3832 19.2449 48.2123 -5.46383 47.3574 157.165 -36.8661 74.9002 83.3643 GPRESSAVG: 324320 -93.9419 18.0208 50.4258 -1.52217 53.434 154.688 -35.2702 63.9804 73.1125 TIMING: 324320 CPU: 983.373, 0.00296376/step Wall: 983.373, 0.00296376/step, 0.144631 hours remaining, 207.667969 MB of memory in use. ENERGY: 324320 722.8508 2097.1651 1954.1981 117.2641 -205761.1373 17675.0945 112.8147 0.0000 34269.7544 -148811.9956 299.2863 -183081.7500 -148720.0363 299.1401 -6.9259 31.6138 557227.2031 11.1128 10.8682 PRESSURE: 324360 -47.0328 1.11648 129.613 6.73778 121.604 -57.825 -78.7908 -64.7877 -351.289 GPRESSURE: 324360 46.3613 -46.146 120.068 36.903 172.238 -43.5012 -146.52 -24.8832 -406.569 PRESSAVG: 324360 -83.4986 -20.9681 170.619 -50.9245 116.64 -45.1529 1.63611 -71.5918 -150.157 GPRESSAVG: 324360 -79.06 -22.3858 171.481 -58.3565 110.698 -46.412 5.05191 -70.2475 -150.055 TIMING: 324360 CPU: 983.488, 0.00288876/step Wall: 983.488, 0.00288876/step, 0.140939 hours remaining, 207.871094 MB of memory in use. ENERGY: 324360 735.9365 2060.4864 1984.6216 121.7293 -205669.7579 17709.1918 125.8924 0.0000 34276.6976 -148655.2022 299.3469 -182931.8998 -148563.5612 299.2448 -92.2392 -62.6565 558158.3516 -39.0054 -39.4723 LDB: ============= START OF LOAD BALANCING ============== 986.956 LDB: Largest compute 4827 load 0.028878 is 24.5% of average load 0.117846 LDB: Average compute 0.001718 is 1.5% of average load 0.117846 LDB: TIME 986.958 LOAD: AVG 0.117846 MAX 0.159554 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.871 MB LDB: TIME 986.958 LOAD: AVG 0.117846 MAX 0.159554 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 986.958 LOAD: AVG 0.117846 MAX 0.159554 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: ============== END OF LOAD BALANCING =============== 986.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 986.964 PRESSURE: 324400 221.883 -108.316 154.761 -89.9609 -7.82058 -192.753 -65.4673 -170.81 43.5899 GPRESSURE: 324400 138.365 -29.4054 115.109 -113.994 67.7989 -232.817 -102.006 -143.288 140.811 PRESSAVG: 324400 159.475 -21.7979 248.416 -2.20309 132.156 -29.0245 32.2508 -20.5612 -204.814 GPRESSAVG: 324400 151.719 -23.3888 236.493 3.28576 134.081 -24.9924 29.0574 -5.86466 -199.076 TIMING: 324400 CPU: 983.613, 0.00312094/step Wall: 983.613, 0.00312094/step, 0.152233 hours remaining, 207.691406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 324400 753.6058 2113.1700 1982.3230 116.0800 -206208.2005 18152.1321 121.4601 0.0000 34259.8665 -148709.5629 299.1999 -182969.4294 -148619.9570 300.1570 85.8840 115.6582 557534.5343 28.9388 28.9080 PRESSURE: 324440 13.0576 30.2337 185.545 58.6485 -84.2576 -114.148 24.5409 -114.658 -100.44 GPRESSURE: 324440 -8.87466 -38.9909 273.979 84.0607 -58.293 -79.1565 63.003 -107.167 -2.8008 PRESSAVG: 324440 18.0098 66.1328 134.252 89.3359 71.5611 -71.6125 -63.3131 -59.8891 -21.9192 GPRESSAVG: 324440 12.9106 68.0535 140.6 87.0981 71.8981 -74.217 -71.3217 -69.2321 -16.7491 TIMING: 324440 CPU: 983.73, 0.00292533/step Wall: 983.73, 0.00292533/step, 0.142659 hours remaining, 207.894531 MB of memory in use. ENERGY: 324440 746.8951 2096.8630 1953.9257 121.9635 -205858.0023 17854.9699 112.6903 0.0000 34334.2098 -148636.4852 299.8492 -182970.6950 -148545.1112 299.8417 -57.2135 -23.3228 558308.4652 22.5506 22.6865 PRESSURE: 324480 -4.60142 -118.43 74.3577 -60.6526 6.22037 43.2664 -12.8792 109.525 249.189 GPRESSURE: 324480 37.0968 -68.917 90.397 -83.5583 60.7543 75.599 -36.7167 142.044 250.32 PRESSAVG: 324480 -33.7331 -42.4869 92.6885 10.5673 -31.8788 88.4744 -20.7445 100.666 12.9438 GPRESSAVG: 324480 -28.4133 -36.3198 93.3291 1.44795 -33.1082 79.4712 -18.9976 101.524 7.97152 TIMING: 324480 CPU: 983.846, 0.00290238/step Wall: 983.846, 0.00290239/step, 0.141507 hours remaining, 208.152344 MB of memory in use. ENERGY: 324480 736.7740 2030.0296 1957.1920 124.0125 -206239.2648 18041.5331 110.0045 0.0000 34525.1095 -148714.6097 301.5164 -183239.7191 -148614.7956 299.9395 83.6026 116.0570 558121.6823 -17.5560 -17.8500 PRESSURE: 324520 -125.842 62.8683 57.7282 93.5325 118.563 -67.676 -31.9765 105.27 -179.433 GPRESSURE: 324520 -48.0775 2.82986 229.753 86.35 178.64 -33.146 -126.026 112.53 -216.379 PRESSAVG: 324520 -110.387 124.865 71.088 164.842 148.93 3.19231 -12.7652 121.609 17.3278 GPRESSAVG: 324520 -110.554 122.165 71.3275 170.672 144.092 9.90993 -16.4155 117.815 21.3373 TIMING: 324520 CPU: 983.963, 0.00291362/step Wall: 983.963, 0.00291362/step, 0.142023 hours remaining, 208.152344 MB of memory in use. ENERGY: 324520 737.3458 2057.2129 1958.7656 123.3232 -205811.6819 17759.3121 105.3356 0.0000 34465.4381 -148604.9486 300.9952 -183070.3867 -148509.1407 300.2295 -62.2372 -28.6055 558732.3967 18.6237 18.2918 PRESSURE: 324560 251.942 -47.844 165.636 -21.5467 -136.004 -201.737 153.944 14.5324 -108.566 GPRESSURE: 324560 199.018 -72.8986 156.91 40.3924 -62.341 -224.063 71.7508 15.5352 -29.242 PRESSAVG: 324560 22.9311 -18.5145 18.6025 6.82586 -24.6993 -196.849 -38.213 5.11763 -33.3137 GPRESSAVG: 324560 21.7295 -23.2304 11.597 12.8162 -16.7274 -199.239 -24.2303 6.36829 -38.9762 TIMING: 324560 CPU: 984.081, 0.00295574/step Wall: 984.081, 0.00295574/step, 0.144043 hours remaining, 208.152344 MB of memory in use. ENERGY: 324560 742.6399 2043.4254 1970.1789 111.1816 -205946.6366 17816.4803 104.3397 0.0000 34560.9174 -148597.4735 301.8291 -183158.3909 -148492.8485 300.6109 2.4575 35.8118 557046.6732 -11.6940 -11.3247 PRESSURE: 324600 -161.72 -35.4897 -144.035 -41.4382 156.815 -178.49 -201.625 16.9678 -44.4276 GPRESSURE: 324600 -114.813 -87.6052 -273.275 -41.8538 169.297 -195.994 -162.028 -37.4139 -9.14803 PRESSAVG: 324600 -75.1301 -33.1337 15.7709 -20.7483 95.1348 -220.505 -10.4809 -17.6181 65.4195 GPRESSAVG: 324600 -69.7838 -40.6242 13.9977 -20.8449 93.7984 -221.853 -7.90566 -12.4836 61.7217 TIMING: 324600 CPU: 984.198, 0.00292829/step Wall: 984.198, 0.00292829/step, 0.142673 hours remaining, 208.152344 MB of memory in use. ENERGY: 324600 724.1764 2058.1316 1965.1308 117.2371 -205674.6186 17580.1322 117.0265 0.0000 34471.3672 -148641.4167 301.0470 -183112.7838 -148542.7857 300.9442 -16.4439 15.1120 557244.5985 28.4747 28.5788 PRESSURE: 324640 -124.122 -35.2328 10.1701 -64.8803 -105.436 -24.3016 -10.5123 79.1755 83.5591 GPRESSURE: 324640 -153.43 -58.7499 -11.7004 -101.094 -53.6775 0.757555 -25.7542 -33.2633 169.549 PRESSAVG: 324640 -185.535 50.2249 -33.9375 36.2525 -7.27156 -52.7115 -80.3739 91.7077 72.726 GPRESSAVG: 324640 -191.359 64.0536 -27.6966 23.5278 -12.3491 -52.7382 -86.1016 90.9383 82.8681 TIMING: 324640 CPU: 984.316, 0.00294973/step Wall: 984.316, 0.00294973/step, 0.143684 hours remaining, 208.152344 MB of memory in use. ENERGY: 324640 782.8328 2093.2025 1953.9846 110.8235 -205882.7000 17649.2976 119.8440 0.0000 34543.4854 -148629.2297 301.6768 -183172.7151 -148525.9348 300.7282 -48.6663 -12.5197 557003.0028 -40.0270 -40.2798 PRESSURE: 324680 -80.4595 71.3409 32.551 16.1408 -61.1393 155.804 69.8568 203.166 -238.758 GPRESSURE: 324680 43.8516 96.2082 24.9526 13.1432 -67.4191 111.529 11.8753 177.598 -259.061 PRESSAVG: 324680 57.1211 -42.8573 -70.6299 -94.283 94.0382 23.6013 -57.3952 98.0383 -13.5652 GPRESSAVG: 324680 62.9 -45.0967 -76.3629 -88.7961 99.4654 37.7859 -58.7034 92.293 -26.2043 TIMING: 324680 CPU: 984.434, 0.00293553/step Wall: 984.434, 0.00293553/step, 0.142961 hours remaining, 208.152344 MB of memory in use. ENERGY: 324680 725.6717 2054.7967 1962.4088 109.9128 -205684.6438 17629.7400 109.5821 0.0000 34437.0733 -148655.4585 300.7475 -183092.5317 -148561.3996 301.0409 -126.7855 -94.2094 557186.8151 45.8647 45.3870 PRESSURE: 324720 54.1198 56.8928 69.0488 -6.02106 -23.9872 101.992 108.775 65.8998 -47.7701 GPRESSURE: 324720 22.3937 102.892 50.846 -31.1058 -20.2873 66.3174 99.2684 47.0356 78.7164 PRESSAVG: 324720 -63.8814 35.9802 31.9402 -21.8475 53.9443 133.667 83.2254 154.051 -0.856612 GPRESSAVG: 324720 -70.5372 31.2619 32.2336 -14.3775 53.1717 134.647 88.7587 156.548 6.31663 TIMING: 324720 CPU: 984.55, 0.00291464/step Wall: 984.55, 0.00291464/step, 0.141911 hours remaining, 208.152344 MB of memory in use. ENERGY: 324720 737.2601 2129.8887 1968.4913 114.3114 -205926.0239 17851.6571 113.0283 0.0000 34254.5305 -148756.8566 299.1533 -183011.3871 -148657.0104 299.9370 -5.8792 26.9409 556470.0764 -3.5979 -3.6830 PRESSURE: 324760 -118.84 317.354 -69.7093 303.23 5.80673 5.26468 -85.0214 -23.1958 -316.66 GPRESSURE: 324760 -17.1635 277.332 -33.8236 231.088 -63.6335 -24.3258 -56.5019 -55.1469 -265.167 PRESSAVG: 324760 0.508004 145.612 37.533 101.72 -148.334 93.9538 58.6856 58.5369 15.3894 GPRESSAVG: 324760 0.821434 147.434 40.8034 96.6208 -152.514 81.4597 51.7763 52.2701 18.8019 TIMING: 324760 CPU: 984.668, 0.00293599/step Wall: 984.668, 0.00293599/step, 0.142917 hours remaining, 208.152344 MB of memory in use. ENERGY: 324760 771.0372 2133.4034 1965.0039 106.5287 -205628.8235 17577.0162 113.3865 0.0000 34205.7394 -148756.7081 298.7272 -182962.4475 -148655.5474 299.5451 -143.2313 -115.3212 556960.8822 -44.1455 -44.2971 PRESSURE: 324800 314.942 53.0596 -97.1062 71.8294 198.545 30.1919 -174.027 -44.3329 83.1607 GPRESSURE: 324800 399.421 80.4381 -71.9201 53.5335 214.404 33.4212 -143.421 -86.9058 92.366 PRESSAVG: 324800 -4.13647 -15.5043 -0.808922 -1.39204 63.0045 81.2858 -44.582 25.4011 -107.156 GPRESSAVG: 324800 -6.52936 -13.4102 7.05873 5.43998 64.4098 79.1232 -48.7571 28.4445 -106.806 TIMING: 324800 CPU: 984.785, 0.00292286/step Wall: 984.785, 0.00292286/step, 0.142246 hours remaining, 208.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 324800 730.9700 2068.1732 1982.8503 121.0743 -206252.4344 18062.2430 111.8031 0.0000 34366.6436 -148808.6769 300.1324 -183175.3204 -148709.5953 299.9880 198.8825 235.3973 555807.4855 -16.0962 -16.3086 PRESSURE: 324840 -4.54 -16.1015 49.7132 -46.2767 -46.5631 198.834 -93.7715 111.707 -78.5317 GPRESSURE: 324840 65.6621 70.3915 148.952 -20.7315 -18.1325 227.135 -187.127 37.3728 -88.9562 PRESSAVG: 324840 51.1681 55.5611 20.4073 52.0778 -52.818 145.653 -103.757 37.2338 -9.50076 GPRESSAVG: 324840 52.7465 63.6131 19.0994 40.5688 -51.1991 145.417 -101.612 40.6325 -12.8292 TIMING: 324840 CPU: 984.901, 0.00292335/step Wall: 984.901, 0.00292335/step, 0.142237 hours remaining, 208.152344 MB of memory in use. ENERGY: 324840 770.1077 2104.1945 1940.8362 123.3340 -205780.0956 17732.7379 113.2092 0.0000 34208.3312 -148787.3448 298.7499 -182995.6760 -148689.9573 299.7199 -43.2116 -13.8089 556328.9918 -3.7169 -3.7606 PRESSURE: 324880 -74.5662 146.448 -22.1665 61.4142 -109.897 -182.406 -85.1093 -108.832 -4.84298 GPRESSURE: 324880 -32.017 135.306 19.9579 121.227 -92.7162 -103.171 -113.34 -136.778 36.9369 PRESSAVG: 324880 -31.0703 67.9874 101.068 10.3563 -69.5912 -52.5298 -20.8947 -55.5453 4.34384 GPRESSAVG: 324880 -31.3138 60.5021 91.6068 19.4375 -69.2874 -50.0787 -12.464 -54.6196 2.24571 TIMING: 324880 CPU: 985.017, 0.00288885/step Wall: 985.017, 0.00288884/step, 0.140526 hours remaining, 208.152344 MB of memory in use. ENERGY: 324880 785.3635 2062.3132 1946.5805 115.2882 -205826.4662 17606.3596 118.8146 0.0000 34429.6423 -148762.1043 300.6826 -183191.7466 -148663.4352 299.7356 -63.1020 -29.2654 555709.4414 -32.1059 -32.7851 PRESSURE: 324920 60.3058 145.85 60.6112 -2.32064 -151.705 -134.056 132.69 14.0595 194.991 GPRESSURE: 324920 98.6391 220.079 154.092 -63.0208 -95.424 -56.8947 27.6351 -45.7138 190.021 PRESSAVG: 324920 -36.1827 143.091 75.2739 14.3766 -17.8862 -190.65 73.2099 -69.1756 -12.8743 GPRESSAVG: 324920 -37.1978 141.824 85.8663 6.61546 -16.6623 -190.384 65.7721 -72.499 -12.9869 TIMING: 324920 CPU: 985.135, 0.00294556/step Wall: 985.135, 0.00294557/step, 0.143253 hours remaining, 208.152344 MB of memory in use. ENERGY: 324920 753.9795 2083.9960 1956.5922 129.8431 -205626.3988 17655.1852 116.5278 0.0000 34193.3067 -148736.9684 298.6187 -182930.2751 -148638.9662 300.2997 34.5305 64.4120 555683.7701 -22.3144 -22.2823 PRESSURE: 324960 -91.8023 149.092 -218.102 102.969 86.2884 70.9106 10.4475 178.671 360.436 GPRESSURE: 324960 -49.6262 99.3429 -176.858 161.077 66.7721 -14.3335 -29.4462 174.19 435.935 PRESSAVG: 324960 60.3772 143.022 -113.538 38.9745 -118.476 -38.0667 57.5558 88.3309 139.073 GPRESSAVG: 324960 63.6698 143.951 -120.895 42.0826 -120.336 -33.7271 63.8098 77.4982 138.326 TIMING: 324960 CPU: 985.251, 0.00290146/step Wall: 985.251, 0.00290147/step, 0.141076 hours remaining, 208.152344 MB of memory in use. ENERGY: 324960 685.5948 2128.2760 1964.4350 112.1406 -205745.4640 17693.7419 110.6496 0.0000 34217.6653 -148832.9608 298.8314 -183050.6260 -148734.9582 299.7308 118.3075 151.0270 556219.1597 26.9915 27.2199 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 325000 -43.554 84.5151 -96.7754 145.258 -368.989 -12.6775 96.8501 61.5512 46.3893 GPRESSURE: 325000 -5.96568 122.538 -203.924 122.927 -393.099 -33.7534 119.981 28.0599 134.622 PRESSAVG: 325000 -67.7791 12.8516 -130.613 23.0445 -137.077 -12.5066 79.4147 92.9879 168.132 GPRESSAVG: 325000 -70.2867 11.1548 -130.115 21.3972 -140.11 -14.9895 85.3019 102.874 174.11 TIMING: 325000 CPU: 985.386, 0.00336535/step Wall: 985.386, 0.00336535/step, 0.163593 hours remaining, 208.210938 MB of memory in use. ENERGY: 325000 733.5894 2102.0288 1962.4513 115.4081 -206011.7085 17665.5556 112.3619 0.0000 34506.5497 -148813.7636 301.3543 -183320.3133 -148718.0565 299.6896 -122.0512 -88.1476 556722.0185 -12.2413 -12.0955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 PRESSURE: 325040 -265.053 15.8701 -212.747 141.232 -50.6213 80.7537 -102.719 156.934 193.071 GPRESSURE: 325040 -223.743 -35.8444 -180.938 132.457 -10.3128 14.8579 -108.632 140.343 220.954 PRESSAVG: 325040 -5.9999 -22.2147 -80.5165 75.3947 -110.948 95.1188 68.9212 153.062 184.841 GPRESSAVG: 325040 -5.89607 -30.4976 -79.3044 81.773 -108.008 81.9225 56.8314 157.393 182.505 TIMING: 325040 CPU: 985.502, 0.00292359/step Wall: 985.502, 0.00292359/step, 0.142087 hours remaining, 208.210938 MB of memory in use. ENERGY: 325040 732.5392 2067.3168 1949.6848 113.9259 -206072.8567 17834.2172 113.6447 0.0000 34384.7826 -148876.7455 300.2909 -183261.5280 -148771.4329 299.6773 -40.8678 -4.3673 557106.6830 22.6312 22.8669 PRESSURE: 325080 58.1977 182 -28.2172 251.896 154.996 77.3868 -24.2759 96.4084 42.6588 GPRESSURE: 325080 147.952 238.546 -62.3665 199.725 175.071 106.817 -27.0659 39.3687 52.7935 PRESSAVG: 325080 -120.319 -27.8426 -29.6965 85.9113 49.4504 123.119 22.4619 185.935 97.1589 GPRESSAVG: 325080 -116.207 -18.1267 -30.4043 81.7358 53.2901 139.193 29.0781 181.867 88.2498 TIMING: 325080 CPU: 985.618, 0.00289503/step Wall: 985.618, 0.00289503/step, 0.140666 hours remaining, 208.210938 MB of memory in use. ENERGY: 325080 730.8809 2071.0759 1970.6951 117.4814 -206242.6974 17986.1178 109.9443 0.0000 34361.7332 -148894.7688 300.0896 -183256.5019 -148793.9154 299.3717 85.2840 125.2721 557295.4947 8.7635 8.4443 PRESSURE: 325120 -172.966 120.361 -130.083 119.599 22.2508 34.1039 -60.4168 74.5746 -97.2941 GPRESSURE: 325120 -103.715 113.848 -12.9282 83.7153 61.3788 95.6435 -144.45 45.0691 -97.8596 PRESSAVG: 325120 -110.22 90.7387 -100.624 122.729 15.8903 84.8098 -82.2107 110.745 50.4913 GPRESSAVG: 325120 -110.326 89.527 -93.0829 129.182 14.8235 76.56 -91.5561 116.488 51.8734 TIMING: 325120 CPU: 985.734, 0.00288485/step Wall: 985.734, 0.00288485/step, 0.14014 hours remaining, 208.210938 MB of memory in use. ENERGY: 325120 732.1101 2127.3126 1954.4422 115.8085 -205883.1640 17637.8759 107.1756 0.0000 34312.4294 -148896.0097 299.6590 -183208.4391 -148791.7416 300.2701 -82.6696 -46.7320 558119.2846 -14.6127 -14.5429 PRESSURE: 325160 119.069 45.5099 -74.4021 52.747 145.313 -122.027 45.289 -36.8897 146.121 GPRESSURE: 325160 128.762 16.2614 -114.157 35.8789 248.172 -88.6617 72.7313 -12.91 150.031 PRESSAVG: 325160 -103.111 51.3554 -139.308 47.7655 127.193 -87.367 -41.3783 -30.9352 -118.651 GPRESSAVG: 325160 -106.331 52.2661 -155.028 41.1566 127.773 -83.4496 -32.9462 -39.5031 -115.784 TIMING: 325160 CPU: 985.849, 0.00288825/step Wall: 985.849, 0.00288825/step, 0.140273 hours remaining, 208.210938 MB of memory in use. ENERGY: 325160 699.6007 2066.2156 1971.3988 115.1578 -206410.4136 17989.5235 110.0685 0.0000 34494.5423 -148963.9063 301.2494 -183458.4486 -148864.6811 299.9530 136.8344 175.6552 557568.3809 -31.5228 -31.4474 PRESSURE: 325200 -254.85 157.467 -113.786 128.451 135.507 0.910901 -32.9395 22.6292 -101.435 GPRESSURE: 325200 -200.565 161.868 -174.276 73.3332 163.058 -102.019 20.9976 -19.9585 -77.1988 PRESSAVG: 325200 68.552 -1.5895 -89.3535 -6.69743 105.705 -84.4894 30.3602 -20.109 -117.511 GPRESSAVG: 325200 70.4035 -0.970292 -81.2124 -2.28816 104.154 -76.9112 27.7624 -17.6141 -118.867 TIMING: 325200 CPU: 985.966, 0.00292506/step Wall: 985.966, 0.00292506/step, 0.142028 hours remaining, 208.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 325200 757.2062 2122.8298 1947.1864 115.5987 -206205.1695 17846.8885 109.8631 0.0000 34363.2159 -148942.3810 300.1025 -183305.5969 -148844.0964 299.1924 -73.5928 -38.2353 557461.8490 18.9156 18.5636 PRESSURE: 325240 6.31901 -109.629 83.3414 -107.442 1.77844 48.9008 144.967 3.48652 -97.6212 GPRESSURE: 325240 4.64715 -215.736 103.053 -90.2302 50.5678 -36.2124 89.8716 -14.3006 -44.1549 PRESSAVG: 325240 -30.5969 -21.0725 -79.5635 -34.6053 61.4045 -90.6081 -19.9749 -97.9124 -52.0831 GPRESSAVG: 325240 -31.0403 -11.015 -82.5829 -40.0428 63.8068 -97.9449 -19.3941 -97.5779 -53.4834 TIMING: 325240 CPU: 986.084, 0.00294043/step Wall: 986.084, 0.00294043/step, 0.142742 hours remaining, 208.210938 MB of memory in use. ENERGY: 325240 730.8783 2097.7269 1952.7404 124.7871 -206168.1826 17937.3403 117.6020 0.0000 34259.1563 -148947.9512 299.1937 -183207.1076 -148850.0608 299.4537 -29.8413 3.6867 557252.0076 -7.0918 -6.9056 PRESSURE: 325280 124.159 -84.1614 5.79416 -78.3225 135.302 187.006 17.1058 145.673 8.70745 GPRESSURE: 325280 140.29 -181.472 65.946 -72.8881 193.18 212.977 -37.2608 41.0202 24.0684 PRESSAVG: 325280 82.1194 2.09218 -78.4765 8.81494 -39.9272 69.4612 -57.3188 18.7671 -112.758 GPRESSAVG: 325280 81.0248 2.18533 -70.4427 8.29378 -41.9609 71.4511 -59.5103 12.8881 -110.415 TIMING: 325280 CPU: 986.201, 0.00292111/step Wall: 986.201, 0.00292111/step, 0.141771 hours remaining, 208.210938 MB of memory in use. ENERGY: 325280 678.1177 2105.6752 1940.3984 115.7923 -206024.4567 17744.1975 117.4554 0.0000 34359.0047 -148963.8156 300.0657 -183322.8203 -148864.3868 299.4754 89.3893 119.1797 555883.5453 -23.5221 -23.7837 PRESSURE: 325320 -245.963 -98.9022 -6.64373 -101.559 -263.206 178.172 6.02136 267.065 -291.195 GPRESSURE: 325320 -273.627 -60.825 -42.7306 -79.8531 -169.422 187.786 65.2425 239.205 -256.219 PRESSAVG: 325320 -86.9777 -78.3963 -97.6163 -72.7659 52.9258 96.5012 -75.3813 114.045 -82.3458 GPRESSAVG: 325320 -79.0959 -92.8178 -104.752 -63.6526 49.1041 108.137 -66.0235 120.889 -84.7529 TIMING: 325320 CPU: 986.316, 0.00288877/step Wall: 986.316, 0.00288877/step, 0.14017 hours remaining, 208.210938 MB of memory in use. ENERGY: 325320 736.1414 2101.3310 1969.5494 127.6203 -205732.1210 17456.9003 118.2384 0.0000 34297.9896 -148924.3505 299.5329 -183222.3401 -148828.4882 299.5376 -266.7879 -233.0895 556270.9174 -38.7993 -38.2483 PRESSURE: 325360 -101.884 4.15549 7.02201 -28.5412 -0.999989 -76.9149 80.0586 27.9072 -66.9523 GPRESSURE: 325360 -18.8565 -136.138 56.9221 58.463 2.47941 -34.641 84.4208 -14.432 -57.7755 PRESSAVG: 325360 77.469 -45.2163 -4.25448 -63.0409 -65.0271 17.0215 40.4165 123.211 47.9163 GPRESSAVG: 325360 68.3257 -49.6912 0.134285 -58.9397 -65.1237 1.32983 34.3688 124.211 56.2449 TIMING: 325360 CPU: 986.433, 0.00292548/step Wall: 986.433, 0.00292549/step, 0.141919 hours remaining, 208.210938 MB of memory in use. ENERGY: 325360 728.7364 2104.0566 1933.1880 106.3776 -205882.9187 17591.2495 108.8997 0.0000 34379.4870 -148930.9239 300.2446 -183310.4109 -148833.2174 299.6464 -56.6121 -24.7175 555739.1826 20.1194 19.8156 PRESSURE: 325400 -203.86 12.0267 24.1825 -33.7983 29.4029 13.9765 35.4743 101.082 -179.513 GPRESSURE: 325400 -182.901 -22.0093 21.9546 8.68969 65.6997 -6.4028 11.745 84.2486 -143.63 PRESSAVG: 325400 -86.7628 79.9862 37.0833 39.739 134.421 69.8383 91.8342 169.268 -11.2106 GPRESSAVG: 325400 -87.83 80.4956 47.1129 35.2133 135.205 71.2158 89.0632 168.948 -9.76841 TIMING: 325400 CPU: 986.55, 0.0029218/step Wall: 986.55, 0.0029218/step, 0.141707 hours remaining, 208.210938 MB of memory in use. ENERGY: 325400 766.7218 2084.0851 1958.1282 98.6651 -205889.6712 17533.1551 106.0533 0.0000 34291.6625 -149051.2001 299.4776 -183342.8627 -148954.8195 299.2232 -117.9899 -86.9437 555653.3092 12.1491 12.5355 PRESSURE: 325440 -354.121 173.692 39.6141 117.561 -285.494 3.6456 -90.1759 -17.8468 -524.714 GPRESSURE: 325440 -364.141 147.151 27.3672 122.8 -255.508 65.784 -48.7434 -64.9689 -444.999 PRESSAVG: 325440 20.8578 122.003 19.835 70.5087 -31.5558 -106.056 -48.0102 -79.084 -59.8235 GPRESSAVG: 325440 25.7107 134.992 2.32045 59.329 -30.8202 -95.4735 -39.4245 -87.72 -64.5872 TIMING: 325440 CPU: 986.666, 0.0028947/step Wall: 986.666, 0.0028947/step, 0.140361 hours remaining, 208.210938 MB of memory in use. ENERGY: 325440 741.5513 2086.7323 1949.8157 114.7105 -205715.6445 17272.1050 111.2511 0.0000 34279.6247 -149159.8539 299.3725 -183439.4786 -149062.2193 299.0363 -388.1097 -354.8825 556632.9143 -23.5072 -23.2323 PRESSURE: 325480 73.1866 3.57074 316.499 -71.7104 85.3776 -122.807 212.132 -125.932 95.6628 GPRESSURE: 325480 116.172 -20.9185 317.082 -67.7699 76.7903 6.55523 162.345 -195.279 151.395 PRESSAVG: 325480 -193.612 25.9847 159.478 -38.1476 86.5203 -131.175 31.5262 -128.015 40.8626 GPRESSAVG: 325480 -190.924 16.9512 164.329 -32.6335 81.7067 -142.263 33.1841 -115.01 42.4217 TIMING: 325480 CPU: 986.782, 0.00290543/step Wall: 986.782, 0.00290542/step, 0.140849 hours remaining, 208.210938 MB of memory in use. ENERGY: 325480 712.4102 2099.9197 1973.5063 123.5582 -206048.3132 17604.4776 104.3748 0.0000 34341.4844 -149088.5821 299.9127 -183430.0665 -148990.6867 298.5974 84.7424 114.7858 555481.7848 -22.0762 -22.2653 PRESSURE: 325520 -83.3969 236.176 79.7243 166.677 -31.4921 3.67404 10.9476 -72.4955 -127.554 GPRESSURE: 325520 -70.9075 157.696 103.31 194.258 25.9434 -46.5609 28.1467 -15.6533 -91.5134 PRESSAVG: 325520 85.9707 65.9407 219.448 -10.3571 -30.857 -60.2736 132.978 -107.012 147.383 GPRESSAVG: 325520 83.6367 71.4024 224.546 -10.4995 -22.6078 -65.3118 120.622 -110.931 139.54 TIMING: 325520 CPU: 986.898, 0.00290931/step Wall: 986.898, 0.00290932/step, 0.141005 hours remaining, 208.210938 MB of memory in use. ENERGY: 325520 772.7611 2069.6783 1973.8965 107.4959 -205743.1810 17560.3216 105.8018 0.0000 34106.1370 -149047.0890 297.8574 -183153.2259 -148943.6432 298.8866 -80.8142 -45.4925 555830.1305 67.4988 66.8564 PRESSURE: 325560 143.523 85.1191 103.224 56.9087 36.9447 126.515 63.0761 29.1558 -121.257 GPRESSURE: 325560 186.419 108.491 116.102 54.0358 61.4197 177.157 -9.12294 27.378 -89.1215 PRESSAVG: 325560 143.258 90.1905 175.376 43.5767 -62.0492 88.6668 115.924 -1.2187 -15.1378 GPRESSAVG: 325560 137.913 94.0159 183.722 41.1628 -66.1518 102.668 113.869 -7.99143 -5.5984 TIMING: 325560 CPU: 987.015, 0.00291407/step Wall: 987.015, 0.00291407/step, 0.141203 hours remaining, 208.210938 MB of memory in use. ENERGY: 325560 710.6433 2077.5393 1973.9863 124.1732 -206087.8142 17704.5104 111.3049 0.0000 34387.8456 -148997.8113 300.3176 -183385.6569 -148897.4844 299.4572 19.7370 52.9058 555902.3670 22.0237 22.0541 PRESSURE: 325600 -24.3108 -21.3499 -96.4227 -15.9938 298.432 288.441 9.48575 112.046 189.925 GPRESSURE: 325600 9.52212 72.0149 -100.877 -111.919 316.976 386.496 16.8053 0.124667 244.677 PRESSAVG: 325600 -146.714 -2.39961 -25.9269 -14.8652 30.7581 151.392 2.02048 23.2307 -35.0868 GPRESSAVG: 325600 -145.784 -5.22632 -32.2628 -14.8221 37.6246 145.954 5.95066 23.0127 -44.5364 TIMING: 325600 CPU: 987.132, 0.00291834/step Wall: 987.132, 0.00291834/step, 0.141377 hours remaining, 208.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 325600 713.7541 2051.7339 1990.4222 112.6357 -206122.3581 17866.1281 111.1963 0.0000 34226.0408 -149050.4470 298.9045 -183276.4878 -148956.9016 299.4086 154.6821 190.3918 555001.1999 -50.3477 -50.8987 PRESSURE: 325640 -258.487 16.033 -105.79 -2.21792 -97.2167 200.301 36.6634 2.03059 -266.16 GPRESSURE: 325640 -209.346 13.3053 -47.477 29.5828 -54.8117 222.08 30.9517 -21.6631 -245.547 PRESSAVG: 325640 -21.4737 28.125 -152.476 30.2256 67.9638 279.869 -21.1851 90.5553 -76.2759 GPRESSAVG: 325640 -16.7013 27.1841 -166.941 39.968 57.7096 280.54 -8.14943 93.7596 -69.6176 TIMING: 325640 CPU: 987.249, 0.00293862/step Wall: 987.249, 0.00293862/step, 0.142327 hours remaining, 208.210938 MB of memory in use. ENERGY: 325640 727.2759 2110.4057 1962.8882 115.0651 -205896.1326 17474.4493 118.7867 0.0000 34333.6451 -149053.6166 299.8443 -183387.2617 -148958.3933 298.9558 -207.2878 -169.9015 556082.4520 -9.9286 -9.5365 PRESSURE: 325680 335.78 -28.5228 -99.8091 -84.8413 212.661 128.999 63.6599 -16.5294 -120.317 GPRESSURE: 325680 370.534 -36.0759 -45.3713 -62.559 248.06 46.4803 58.4136 70.2388 -90.3246 PRESSAVG: 325680 74.7731 -24.1665 -123.779 -70.2695 37.7655 249.861 43.3717 73.9446 -4.98321 GPRESSAVG: 325680 72.8653 -23.2182 -114.835 -76.7993 39.4388 250.41 26.0274 74.1013 -4.71192 TIMING: 325680 CPU: 987.365, 0.00290266/step Wall: 987.365, 0.00290267/step, 0.140554 hours remaining, 208.210938 MB of memory in use. ENERGY: 325680 707.0306 2083.6070 1963.2971 117.7475 -206130.4793 17852.3403 114.0833 0.0000 34196.7444 -149095.6291 298.6487 -183292.3735 -148994.3332 299.3668 142.7080 176.0899 555804.2804 35.8518 35.8641 PRESSURE: 325720 48.399 -68.4985 -133.701 -141.693 93.426 7.61467 -61.971 -38.5393 -43.8548 GPRESSURE: 325720 79.9058 43.9223 -120.391 -267.874 93.2982 11.7291 -51.0449 19.8547 22.7362 PRESSAVG: 325720 80.3162 -14.5272 -143.694 -88.9098 136.259 141.107 -9.07563 53.6157 -118.197 GPRESSAVG: 325720 85.5707 -8.1659 -142.578 -91.698 134.144 132.96 -5.30957 64.3267 -121.152 TIMING: 325720 CPU: 987.481, 0.00289745/step Wall: 987.481, 0.00289745/step, 0.140269 hours remaining, 208.210938 MB of memory in use. ENERGY: 325720 720.8674 2096.1448 1948.7090 102.8066 -206181.5334 17877.9764 116.9058 0.0000 34238.5808 -149079.5426 299.0140 -183318.1234 -148974.6213 299.8789 32.6567 65.3134 557371.4824 32.7925 32.8540 PRESSURE: 325760 -16.8627 23.4948 123.595 0.935706 -155.027 -12.0811 58.4892 -6.9688 281.241 GPRESSURE: 325760 31.245 1.97199 206.367 62.8079 -93.2197 -78.3455 -58.3527 -5.23133 270.312 PRESSAVG: 325760 55.0775 -77.7876 -2.65214 -128.788 12.1956 10.797 -5.8646 -15.885 -69.8129 GPRESSAVG: 325760 51.2409 -83.7585 1.46075 -134.083 13.3926 10.7463 -12.8069 -19.2997 -67.7218 TIMING: 325760 CPU: 987.599, 0.00292996/step Wall: 987.599, 0.00292996/step, 0.14181 hours remaining, 208.210938 MB of memory in use. ENERGY: 325760 757.4971 2083.9406 1964.1351 107.9222 -206122.0266 17879.7542 113.2042 0.0000 34101.3411 -149114.2321 297.8155 -183215.5732 -149026.2238 298.8952 36.4503 69.4458 556511.4526 -0.8466 -1.0294 PRESSURE: 325800 -76.097 -159.997 152.819 -168.068 82.8411 -215.627 14.3003 -31.708 -17.0269 GPRESSURE: 325800 -56.4275 -126.63 173.713 -179.771 73.224 -177.907 -3.79141 -83.8859 62.6036 PRESSAVG: 325800 -34.5013 -3.85618 51.1395 -7.48026 -47.9569 -203.234 -62.7447 -106.967 23.3613 GPRESSAVG: 325800 -33.724 3.94472 45.5367 -0.666845 -49.0686 -192.779 -51.3731 -113.438 25.4019 TIMING: 325800 CPU: 987.716, 0.00294298/step Wall: 987.716, 0.00294298/step, 0.142407 hours remaining, 208.210938 MB of memory in use. ENERGY: 325800 703.4873 2118.2576 1960.8848 115.9793 -205758.5760 17495.5949 116.6323 0.0000 34114.3181 -149133.4216 297.9288 -183247.7397 -149044.3986 298.4238 -3.4276 26.4667 556510.9584 -19.6990 -19.1302 PRESSURE: 325840 -275.319 -10.6837 196.64 1.71166 -230.693 -177.763 38.2063 95.5231 -81.9725 GPRESSURE: 325840 -272.671 -31.0365 247.032 -4.84061 -145.669 -178.324 9.39888 81.7347 -59.1054 PRESSAVG: 325840 32.304 -85.9861 146.843 -85.629 -20.4194 -327.352 -4.34535 -94.9558 55.7157 GPRESSAVG: 325840 30.5342 -95.0366 152.856 -83.1785 -12.7357 -332.923 -11.4395 -92.9583 50.3722 TIMING: 325840 CPU: 987.833, 0.00291329/step Wall: 987.833, 0.00291329/step, 0.140939 hours remaining, 208.210938 MB of memory in use. ENERGY: 325840 728.6451 2107.7745 1983.2511 114.9056 -206122.3052 17653.6062 115.7280 0.0000 34342.8008 -149075.5939 299.9242 -183418.3947 -148985.6806 299.9247 -195.9948 -159.1483 556886.2603 22.5334 22.7236 PRESSURE: 325880 188.513 -24.0844 199.931 5.6059 -161.136 -392.392 -9.04101 -146.275 131.572 GPRESSURE: 325880 179.845 -149.884 118.114 127.277 -80.8186 -402.501 -38.7772 -88.9279 166.905 PRESSAVG: 325880 154.988 -19.1395 125.746 -0.272245 -85.8159 -283.816 -66.4087 -15.8454 -58.2684 GPRESSAVG: 325880 158.146 -16.9691 121.041 4.87734 -86.6412 -277.496 -67.6522 -22.5777 -60.3556 TIMING: 325880 CPU: 987.949, 0.00291623/step Wall: 987.949, 0.00291623/step, 0.141048 hours remaining, 208.210938 MB of memory in use. ENERGY: 325880 736.2768 2065.9043 1981.5787 119.0807 -206189.8747 17886.9467 113.5563 0.0000 34152.5209 -149134.0104 298.2625 -183286.5313 -149036.5496 298.4730 52.9830 88.6437 556921.5476 3.6345 3.7165 PRESSURE: 325920 -103.025 -43.417 118.29 -55.3257 182.031 23.6314 -51.6294 255.57 161.806 GPRESSURE: 325920 -47.4649 -126.223 115.576 -29.4896 232.108 14.9848 -76.8338 339.607 159.462 PRESSAVG: 325920 -24.5417 57.1826 83.5382 78.4923 -57.6648 -73.811 -114.785 156.206 60.0129 GPRESSAVG: 325920 -27.1679 60.0698 90.5216 69.5226 -60.192 -81.9238 -115.396 157.782 64.8035 TIMING: 325920 CPU: 988.066, 0.00290675/step Wall: 988.066, 0.00290675/step, 0.140558 hours remaining, 208.210938 MB of memory in use. ENERGY: 325920 764.5821 2016.5027 1955.6079 103.6714 -206446.1934 18002.3452 109.3839 0.0000 34343.6370 -149150.4633 299.9315 -183494.1003 -149047.5586 299.2342 80.2707 114.7015 556900.3141 -7.3979 -7.5188 PRESSURE: 325960 82.6454 37.2449 117.406 -17.6604 8.14366 -102.532 72.4619 57.6605 186.594 GPRESSURE: 325960 93.455 25.8153 182.832 25.4466 69.0278 -154.912 19.5454 54.1382 225.508 PRESSAVG: 325960 36.3769 38.9251 127.892 9.79161 -104.375 -77.0656 16.5623 112.165 77.2848 GPRESSAVG: 325960 35.4214 38.1445 120.997 17.2336 -103.491 -71.2387 11.3145 110.731 77.8866 TIMING: 325960 CPU: 988.181, 0.00287803/step Wall: 988.181, 0.00287803/step, 0.139137 hours remaining, 208.210938 MB of memory in use. ENERGY: 325960 736.9808 2083.4307 1955.8279 103.1263 -206498.8998 17980.9255 110.0628 0.0000 34384.3681 -149144.1776 300.2872 -183528.5457 -149045.1767 299.9681 92.4612 129.3303 556597.9124 3.0956 3.2723 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 326000 WRITING COORDINATES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 326000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 326000 127.468 43.8891 118.863 4.16573 125.075 340.245 84.1437 356.036 -20.056 GPRESSURE: 326000 219.302 91.9895 145.525 -51.3722 110.489 267.797 73.2026 320.86 7.24319 PRESSAVG: 326000 -45.7101 55.8128 77.8885 1.07446 -3.05059 98.2349 42.0521 201.492 22.2118 GPRESSAVG: 326000 -43.6297 53.5096 77.9497 -6.30044 -7.77163 95.0268 57.9955 200.994 26.0612 TIMING: 326000 CPU: 988.339, 0.00396527/step Wall: 988.339, 0.00396527/step, 0.191655 hours remaining, 208.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 326000 724.7387 2107.3011 1942.5155 105.7799 -206463.0822 17980.0992 101.9677 0.0000 34325.9493 -149174.7309 299.7771 -183500.6802 -149080.6740 300.1073 77.4955 112.3448 556936.9752 -8.8496 -8.4467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 326000 PRESSURE: 326040 -487.492 127.027 82.9229 98.8003 -160.229 60.6173 210.726 16.2696 -284.844 GPRESSURE: 326040 -412.555 157.541 162.911 78.0393 -92.5458 142.806 144.462 13.7695 -314.784 PRESSAVG: 326040 85.5185 13.7281 44.9679 -20.9125 77.7173 139.493 103.975 123.502 -61.31 GPRESSAVG: 326040 86.2478 16.8985 49.8354 -12.6365 82.5428 142.32 95.9126 126.246 -67.0674 TIMING: 326040 CPU: 988.457, 0.00294669/step Wall: 988.457, 0.00294669/step, 0.14239 hours remaining, 208.250000 MB of memory in use. ENERGY: 326040 775.2036 2084.8117 1991.3993 114.9014 -205650.9037 17369.4251 103.5459 0.0000 34120.6799 -149090.9369 297.9844 -183211.6167 -149001.0457 299.6360 -310.8550 -273.2952 557209.4139 33.9753 33.9077 PRESSURE: 326080 -128.668 -131.909 63.1365 -179.64 -90.257 74.4534 210.2 45.7121 -80.6111 GPRESSURE: 326080 -112.603 -126.369 111.727 -246.852 -57.1956 152.196 302.076 32.2541 -33.0199 PRESSAVG: 326080 -46.9385 34.0172 -12.0192 0.908022 -19.2155 129.185 137.944 77.7389 -46.1172 GPRESSAVG: 326080 -50.7771 31.1315 -23.3373 -1.65181 -20.899 121.068 142.862 84.0234 -40.8314 TIMING: 326080 CPU: 988.573, 0.00289989/step Wall: 988.573, 0.00289989/step, 0.140097 hours remaining, 208.250000 MB of memory in use. ENERGY: 326080 732.1521 2064.7674 1973.3729 111.5661 -205948.6085 17783.5998 108.2489 0.0000 34075.6800 -149099.2213 297.5914 -183174.9013 -148997.8563 299.7181 -99.8455 -67.6062 556231.6439 -37.4238 -37.5025 PRESSURE: 326120 333.446 62.7809 25.2535 -13.0895 261.463 92.1511 46.2408 -41.936 145.059 GPRESSURE: 326120 388.688 101.613 2.07076 -2.72866 268.164 96.4861 22.9214 5.30146 173.768 PRESSAVG: 326120 87.6437 84.0781 40.3031 9.76095 -56.5292 5.22715 124.349 -69.9065 63.5201 GPRESSAVG: 326120 88.1357 91.1917 42.8053 -3.53093 -54.4753 0.102608 133.525 -74.2722 60.0965 TIMING: 326120 CPU: 988.688, 0.00286922/step Wall: 988.688, 0.00286922/step, 0.138583 hours remaining, 208.250000 MB of memory in use. ENERGY: 326120 758.9198 2029.9008 1961.4368 100.7969 -206552.0598 18157.1122 109.5593 0.0000 34320.6836 -149113.6503 299.7311 -183434.3339 -149013.1927 298.6606 246.6559 276.8736 555958.2456 31.5449 31.2523 PRESSURE: 326160 122.31 -21.9418 40.9559 -23.0114 -170.789 176.519 -13.924 59.5655 271.685 GPRESSURE: 326160 169.322 -43.0036 68.7425 5.80339 -111.858 127.6 -41.1922 113.64 262.333 PRESSAVG: 326160 132.936 70.6435 57.4306 34.5944 -72.2402 131.717 37.0074 6.53749 -11.8303 GPRESSAVG: 326160 130.117 64.0033 59.3255 46.3299 -73.4017 138.743 26.1704 7.89145 -7.38513 TIMING: 326160 CPU: 988.805, 0.00293007/step Wall: 988.805, 0.00293007/step, 0.14149 hours remaining, 208.250000 MB of memory in use. ENERGY: 326160 757.3939 2041.4511 1971.0584 114.3144 -206583.7329 18050.7024 107.7519 0.0000 34339.9967 -149201.0642 299.8997 -183541.0609 -149106.3982 299.2230 74.4020 106.5992 555957.8817 16.2883 16.4435 PRESSURE: 326200 7.49568 -96.6851 147.013 -78.8098 79.8427 20.5536 39.5088 -89.6299 206.364 GPRESSURE: 326200 17.6533 -83.9796 59.8616 -35.6246 101.298 71.8324 127.923 -67.1993 278.312 PRESSAVG: 326200 -61.3836 59.13 142.033 71.0988 -35.1755 99.0601 67.68 -1.90399 160.068 GPRESSAVG: 326200 -51.767 60.9889 134.406 67.2484 -34.5724 99.6575 74.2219 -7.8589 150.493 TIMING: 326200 CPU: 988.92, 0.00286961/step Wall: 988.92, 0.00286961/step, 0.138539 hours remaining, 208.250000 MB of memory in use. ENERGY: 326200 744.9647 2089.3112 1933.8103 113.0835 -206173.7000 17906.3665 105.8307 0.0000 34057.6417 -149222.6915 297.4339 -183280.3332 -149118.3138 298.6878 97.9009 132.4210 555324.6577 21.1696 21.3847 PRESSURE: 326240 73.5821 -74.1382 145.183 -5.31101 114.406 43.243 87.7561 -107.222 138.634 GPRESSURE: 326240 109.145 -121.81 187.185 36.7724 156.295 90.5249 98.5325 -94.4627 164.136 PRESSAVG: 326240 8.66925 -79.8084 85.7962 -31.9889 53.0468 5.51725 -20.3254 -109.597 -77.0658 GPRESSAVG: 326240 2.59656 -84.1952 91.4798 -28.578 52.0449 13.2976 -22.9761 -106.3 -68.6541 TIMING: 326240 CPU: 989.036, 0.00289971/step Wall: 989.036, 0.00289971/step, 0.139959 hours remaining, 208.250000 MB of memory in use. ENERGY: 326240 721.1891 2079.9883 1978.2469 117.6594 -206424.3900 17904.4476 107.3325 0.0000 34270.5352 -149244.9911 299.2931 -183515.5263 -149136.3358 298.5380 108.8740 143.1916 554914.2123 -5.1166 -4.6709 PRESSURE: 326280 42.8491 -87.599 -59.5751 -56.1598 149.198 151.834 -31.3868 25.8012 95.8511 GPRESSURE: 326280 42.066 -165.454 21.2139 17.3752 205.179 110.95 -120.482 -8.15449 145.628 PRESSAVG: 326280 -123.484 -89.8065 80.7997 -31.1864 32.3129 102.313 76.8969 -40.3897 130.452 GPRESSAVG: 326280 -119.117 -73.0765 88.0541 -42.5421 30.2361 103.217 72.6631 -45.1451 127.591 TIMING: 326280 CPU: 989.152, 0.00290047/step Wall: 989.152, 0.00290047/step, 0.139964 hours remaining, 208.250000 MB of memory in use. ENERGY: 326280 741.7662 2007.6266 1957.8791 97.2218 -206325.4984 17939.7935 115.0403 0.0000 34386.9644 -149079.2065 300.3099 -183466.1709 -148976.0292 298.8407 95.9660 130.9576 555483.5088 13.0937 12.9036 PRESSURE: 326320 35.5087 -50.9772 13.0807 -48.5177 -289.298 -63.1212 15.1602 -152.35 51.7722 GPRESSURE: 326320 84.9471 -96.6538 90.1042 -20.783 -290.781 -69.368 -49.7163 -114.759 94.4889 PRESSAVG: 326320 92.4127 -51.7407 -107.396 -40.092 -105.848 3.21918 -83.4407 -98.321 135.902 GPRESSAVG: 326320 84.6258 -64.6885 -105.072 -25.9119 -100.699 -0.926651 -93.2314 -98.9121 140.949 TIMING: 326320 CPU: 989.267, 0.00288254/step Wall: 989.267, 0.00288253/step, 0.139066 hours remaining, 208.250000 MB of memory in use. ENERGY: 326320 723.7231 2017.7108 1958.6541 113.5957 -205829.4665 17596.3414 114.3675 0.0000 34301.3670 -149003.7070 299.5624 -183305.0740 -148895.4774 298.5474 -67.3390 -37.1150 555929.2770 40.8220 41.6253 PRESSURE: 326360 215.487 -6.81897 -7.44667 -64.2918 251.227 162.342 3.85799 153.204 62.8721 GPRESSURE: 326360 248.913 40.3448 -11.29 -152.175 301.407 185.973 63.1846 93.2902 80.7512 PRESSAVG: 326360 -57.2754 -77.3101 52.7025 -108.337 0.711919 47.0652 49.8647 3.24373 -40.9319 GPRESSAVG: 326360 -49.7168 -82.1232 34.3978 -111.019 -0.0121854 54.9043 66.9448 3.97902 -48.3539 TIMING: 326360 CPU: 989.384, 0.00291866/step Wall: 989.384, 0.00291867/step, 0.140777 hours remaining, 208.250000 MB of memory in use. ENERGY: 326360 738.4978 2040.0787 1988.6616 113.1093 -206273.9015 18136.8007 111.7924 0.0000 34025.6359 -149119.3251 297.1543 -183144.9610 -149018.9811 298.8887 176.5287 210.3570 556605.3945 -32.4984 -32.6943 PRESSURE: 326400 43.6829 21.6801 -62.7481 -75.1135 71.7816 71.8379 38.4529 39.3793 -131.441 GPRESSURE: 326400 47.8062 37.0652 -49.1897 -115.618 82.2133 99.5826 -4.83996 3.95519 -42.3963 PRESSAVG: 326400 -19.2086 18.5276 -43.0213 -71.4916 34.9371 57.7885 11.0451 36.8092 7.48992 GPRESSAVG: 326400 -18.5161 22.1767 -23.2737 -73.3317 32.9533 54.3723 -2.9068 38.0665 9.72959 TIMING: 326400 CPU: 989.501, 0.00292683/step Wall: 989.501, 0.00292683/step, 0.141138 hours remaining, 208.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 326400 762.0661 2085.4460 1956.3199 127.6718 -206532.5227 17871.1231 115.3294 0.0000 34490.2067 -149124.3598 301.2116 -183614.5665 -149029.4298 299.6858 -5.3256 29.2077 556643.0904 7.7395 8.0556 PRESSURE: 326440 -28.1211 344.014 -79.3747 223.668 6.26874 248.032 48.1546 167.72 -191.873 GPRESSURE: 326440 40.4136 402.878 -132.771 237.936 -22.4436 250.006 138.542 152.379 -134.106 PRESSAVG: 326440 65.1742 149.055 -137.422 45.1896 1.81877 189.066 -13.5146 128.095 57.8606 GPRESSAVG: 326440 61.8889 147.746 -150.455 50.8925 4.32596 176.346 -8.02414 135.447 58.2152 TIMING: 326440 CPU: 989.617, 0.00290729/step Wall: 989.617, 0.00290729/step, 0.140163 hours remaining, 208.250000 MB of memory in use. ENERGY: 326440 714.2847 2050.2298 1961.1942 113.7839 -206450.0550 17907.1453 111.4874 0.0000 34440.3625 -149151.5672 300.7763 -183591.9297 -149051.9784 300.6740 -71.2417 -38.7121 557606.6133 41.6178 41.4767 PRESSURE: 326480 206.875 126.033 -69.1365 36.4139 -35.1832 -1.98849 -85.269 -5.67864 -192.176 GPRESSURE: 326480 246.346 63.9974 -52.5242 -15.7161 40.6546 -25.4346 -61.0941 -19.0303 -208.159 PRESSAVG: 326480 71.0454 146.84 -85.8469 35.5813 49.9535 52.8511 -28.9005 18.7278 -128.578 GPRESSAVG: 326480 67.4494 157.224 -84.1843 24.6732 45.3952 60.3205 -24.018 18.3303 -121.615 TIMING: 326480 CPU: 989.734, 0.00291842/step Wall: 989.734, 0.00291842/step, 0.140668 hours remaining, 208.250000 MB of memory in use. ENERGY: 326480 717.3266 2063.1836 1970.3175 114.0180 -206604.2136 18129.5575 118.9953 0.0000 34274.1731 -149216.6420 299.3249 -183490.8152 -149122.4704 299.8175 -6.8281 26.2806 556642.7748 -2.5265 -2.9234 PRESSURE: 326520 -233.447 72.1488 -93.1598 78.2961 31.2806 -5.00273 -135.614 37.4175 -227.827 GPRESSURE: 326520 -244.571 14.1308 -86.9503 71.0999 108.532 -75.0307 -78.3348 82.7187 -204.553 PRESSAVG: 326520 -37.3544 33.6796 -17.9555 0.862971 85.4827 -34.4584 -49.6596 -8.30674 -163.351 GPRESSAVG: 326520 -32.5085 13.388 -15.9124 9.07609 87.0812 -45.5259 -51.7955 -6.54257 -170.056 TIMING: 326520 CPU: 989.85, 0.00288845/step Wall: 989.85, 0.00288845/step, 0.139191 hours remaining, 208.250000 MB of memory in use. ENERGY: 326520 740.1263 2050.8415 1980.0171 115.0997 -206349.8916 17859.9144 119.2740 0.0000 34339.8517 -149144.7670 299.8985 -183484.6187 -149049.5365 299.4399 -143.3312 -113.5308 556513.3806 -38.4076 -38.4946 PRESSURE: 326560 -26.1647 154.759 -43.186 178.55 441.428 -5.95466 -61.9835 46.5747 203.058 GPRESSURE: 326560 6.84604 100.558 -109.083 145.609 505.244 -1.94708 62.8825 26.4404 205.736 PRESSAVG: 326560 -57.4313 23.9165 78.766 43.6811 140.288 6.44282 37.6891 55.1267 -13.3074 GPRESSAVG: 326560 -50.9282 40.6467 82.9596 35.9422 138.262 9.74825 42.7406 57.3929 -15.2982 TIMING: 326560 CPU: 989.965, 0.0028864/step Wall: 989.965, 0.0028864/step, 0.13906 hours remaining, 208.250000 MB of memory in use. ENERGY: 326560 726.2100 2065.2285 1974.4746 118.0654 -206760.4343 18203.3561 124.2052 0.0000 34392.6573 -149156.2373 300.3596 -183548.8946 -149063.9946 299.9024 206.1073 239.2754 555331.5652 23.1831 24.0119 PRESSURE: 326600 -245.576 -232.359 10.3894 -141.972 47.0295 10.0823 -51.3757 63.585 209.121 GPRESSURE: 326600 -191.744 -118.734 -68.646 -103.198 88.4214 -131.017 12.3146 113.759 198.201 PRESSAVG: 326600 -17.5577 -49.9628 28.1862 0.475013 98.3321 52.5976 -8.43011 117.944 -75.4351 GPRESSAVG: 326600 -20.5156 -63.4091 25.6298 17.0691 102.64 59.8976 -12.558 109.984 -76.2653 TIMING: 326600 CPU: 990.081, 0.00289838/step Wall: 990.081, 0.00289838/step, 0.139605 hours remaining, 208.250000 MB of memory in use. ENERGY: 326600 696.8901 2053.1461 1975.5260 121.0138 -206657.9437 17957.0864 119.9469 0.0000 34555.3209 -149179.0134 301.7802 -183734.3343 -149085.1942 299.7596 3.5249 31.6263 556203.1698 1.7797 1.9529 PRESSURE: 326640 -76.028 -92.8489 75.8224 4.23372 -96.9245 82.498 17.6492 186.391 -206.671 GPRESSURE: 326640 15.9275 -33.5784 105.811 70.8463 -142.477 135.374 -22.7098 128.454 -161.959 PRESSAVG: 326640 -9.4143 -64.9192 28.1211 40.433 -24.8847 -19.799 -37.4771 65.4697 24.684 GPRESSAVG: 326640 -6.67237 -61.3693 27.9779 36.9829 -31.1451 -17.8951 -34.9929 69.9981 27.9584 TIMING: 326640 CPU: 990.199, 0.00294581/step Wall: 990.199, 0.00294581/step, 0.141857 hours remaining, 208.250000 MB of memory in use. ENERGY: 326640 747.0653 2078.0835 1975.0629 112.6055 -206579.6310 18006.0699 123.4298 0.0000 34299.7926 -149237.5215 299.5486 -183537.3141 -149142.6984 299.9455 -126.5412 -96.1695 557307.0785 -3.2050 -3.2864 PRESSURE: 326680 8.7687 14.3192 99.0724 87.2187 -102.253 -89.2107 -26.5757 -81.0487 415.301 GPRESSURE: 326680 26.782 97.7807 140.996 46.5664 -40.411 -106.858 -98.1927 25.9076 434.191 PRESSAVG: 326680 -15.8306 19.1666 77.3529 98.7745 -254.835 -37.2573 -13.0103 28.8761 253.593 GPRESSAVG: 326680 -16.216 14.9709 79.1664 93.6055 -248.45 -36.9057 -17.2438 27.6629 248.125 TIMING: 326680 CPU: 990.315, 0.00291022/step Wall: 990.315, 0.00291022/step, 0.140111 hours remaining, 208.250000 MB of memory in use. ENERGY: 326680 735.1878 2038.2873 1998.9857 120.5683 -206385.1886 17931.1773 123.4112 0.0000 34156.0877 -149281.4834 298.2936 -183437.5711 -149179.7317 299.0475 107.2722 140.1874 556867.3381 -5.6910 -5.5135 PRESSURE: 326720 -191.502 120.499 -99.2851 138.64 -190.132 128.682 -161.758 24.883 279.371 GPRESSURE: 326720 -136.909 132.39 -55.51 92.5609 -139.905 162.732 -235.861 0.0460649 273.792 PRESSAVG: 326720 6.70284 99.4787 128.424 145.057 -146.605 84.0134 35.3321 38.3646 267.665 GPRESSAVG: 326720 5.86903 103.141 116.913 145.27 -154.238 79.2039 36.5624 31.1636 275.076 TIMING: 326720 CPU: 990.431, 0.00288911/step Wall: 990.431, 0.00288911/step, 0.139062 hours remaining, 208.250000 MB of memory in use. ENERGY: 326720 750.6695 2091.2415 1981.5849 108.3515 -206050.0960 17592.9336 113.4444 0.0000 34166.9121 -149244.9586 298.3881 -183411.8707 -149153.4579 299.2385 -34.0874 -1.0073 556712.9642 42.5874 42.2355 PRESSURE: 326760 -112.95 -28.1607 89.8428 -92.8617 -258.672 -93.4825 5.92248 -276.982 -3.8497 GPRESSURE: 326760 -111.117 27.7549 115.735 -168.55 -249.645 2.98114 23.654 -228.822 94.5819 PRESSAVG: 326760 -84.7598 -65.5495 -0.543968 -79.5739 -222.093 -53.305 -77.4664 -212.644 238.341 GPRESSAVG: 326760 -84.7011 -65.3451 5.546 -78.2848 -223.172 -59.8052 -80.8075 -211.652 237.942 TIMING: 326760 CPU: 990.547, 0.00290652/step Wall: 990.547, 0.00290652/step, 0.139868 hours remaining, 208.250000 MB of memory in use. ENERGY: 326760 719.7029 2053.0576 1970.8513 105.5915 -206167.4844 17682.5317 115.6346 0.0000 34361.4253 -149158.6896 300.0869 -183520.1148 -149060.0889 298.2522 -125.1574 -88.7267 557155.7641 -22.8373 -23.3103 PRESSURE: 326800 -125.904 145.027 -131.905 72.4837 24.3518 207.702 -95.1434 63.4967 -44.4545 GPRESSURE: 326800 -131.475 113.932 -179.29 100.883 50.9074 271.871 -55.5968 -24.2777 23.4772 PRESSAVG: 326800 -52.3896 125.173 -58.0704 50.1467 -55.1641 127.537 -101.076 -43.6369 16.7947 GPRESSAVG: 326800 -53.9632 119.21 -64.4581 39.7256 -50.6056 125.906 -94.2254 -40.0519 14.4452 TIMING: 326800 CPU: 990.662, 0.00287086/step Wall: 990.662, 0.00287086/step, 0.13812 hours remaining, 208.250000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 326800 744.2914 2073.5038 1976.2903 121.0782 -205904.0737 17632.2476 112.7730 0.0000 34095.6823 -149148.2070 297.7661 -183243.8893 -149055.4313 298.2871 -48.6689 -19.0302 556471.1526 -30.2530 -30.0412 PRESSURE: 326840 78.2565 -213.673 -122.518 -271.615 34.3626 29.4828 -29.0293 -9.4576 -31.4521 GPRESSURE: 326840 122.467 -252.517 -39.3141 -257.823 40.525 44.8734 -93.3068 8.77995 12.4837 PRESSAVG: 326840 71.9413 55.4043 -143 -14.2549 31.5113 80.2578 -65.3347 -5.59845 -73.9617 GPRESSAVG: 326840 69.0542 57.0523 -129.743 -0.449404 31.9628 93.4465 -74.2633 -14.2291 -70.6672 TIMING: 326840 CPU: 990.778, 0.00288944/step Wall: 990.778, 0.00288944/step, 0.138982 hours remaining, 208.250000 MB of memory in use. ENERGY: 326840 718.0958 2119.7460 1989.0972 108.5042 -206355.2222 17990.8005 117.4234 0.0000 34172.5610 -149138.9941 298.4375 -183311.5552 -149047.6968 299.3300 27.0557 58.4919 556357.5105 9.8303 10.1166 PRESSURE: 326880 106.335 -64.0755 -102.099 -84.2911 71.6418 138.06 -38.4872 153.285 62.5512 GPRESSURE: 326880 155.222 -84.0725 -79.5967 -52.6968 99.5331 74.2632 -76.6118 197.168 93.2162 PRESSAVG: 326880 95.9235 -94.1252 -123.053 -128.922 48.8737 65.3834 -34.5199 43.048 -106.149 GPRESSAVG: 326880 101.791 -94.1335 -132.467 -131.263 41.895 57.6459 -26.3459 41.415 -105.273 TIMING: 326880 CPU: 990.893, 0.0028779/step Wall: 990.893, 0.0028779/step, 0.138395 hours remaining, 208.250000 MB of memory in use. ENERGY: 326880 714.0547 2042.2513 1988.2594 117.7205 -206571.4217 18091.3848 127.0839 0.0000 34408.5290 -149082.1381 300.4982 -183490.6672 -148982.2269 299.5249 80.1759 115.9904 556865.6661 12.8827 12.8042 PRESSURE: 326920 -57.3405 -80.1909 -44.3249 -1.48588 -38.3999 -90.6835 -18.0348 8.64999 -276.505 GPRESSURE: 326920 -36.9429 12.1009 59.726 19.5964 -33.8181 13.0685 -78.9494 -23.6788 -204.883 PRESSAVG: 326920 114.395 5.4817 -64.5292 26.3715 -123.202 -16.9455 -37.1552 46.4147 55.8208 GPRESSAVG: 326920 109.925 14.1038 -64.7864 10.5986 -117.393 -20.8741 -37.148 50.9615 55.3059 TIMING: 326920 CPU: 991.01, 0.00294062/step Wall: 991.01, 0.00294062/step, 0.141378 hours remaining, 208.250000 MB of memory in use. ENERGY: 326920 713.1502 2119.5226 1970.2314 106.2188 -206224.2584 17734.1607 126.1793 0.0000 34302.1526 -149152.6429 299.5692 -183454.7954 -149058.5103 299.5019 -124.0819 -91.8812 557507.7218 15.6711 15.9460 PRESSURE: 326960 38.3204 -88.9034 -99.611 56.7959 221.579 28.352 -18.0755 216.772 235.043 GPRESSURE: 326960 128.623 -83.109 -152.582 -49.1721 188.893 26.7166 -67.0749 214.372 280.05 PRESSAVG: 326960 65.5893 -187.938 -174.666 -70.1998 -70.5256 8.0244 -105.689 146.08 -30.5288 GPRESSAVG: 326960 64.1992 -180.032 -168.231 -66.6725 -71.2963 6.64688 -111.655 152.583 -28.4866 TIMING: 326960 CPU: 991.127, 0.00291749/step Wall: 991.127, 0.00291749/step, 0.140234 hours remaining, 208.261719 MB of memory in use. ENERGY: 326960 717.3411 2109.2645 1964.8534 129.9358 -206301.2306 18002.8347 121.4740 0.0000 34193.7226 -149061.8044 298.6223 -183255.5270 -148970.4864 299.3244 164.9810 199.1888 556710.7043 -11.8217 -11.8612 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 327000 WRITING COORDINATES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 327000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 327000 -49.4187 -154.106 -100.159 -9.00559 20.9168 -172.524 -31.5608 46.0672 132.413 GPRESSURE: 327000 -36.7847 -207.44 -138.293 17.0985 70.38 -102.641 -32.936 27.6924 166.593 PRESSAVG: 327000 6.17287 -88.3389 -61.9727 70.8892 -72.999 -103.662 2.47728 112.047 113.228 GPRESSAVG: 327000 6.99159 -98.7354 -63.2574 71.3657 -67.0315 -94.1231 2.16637 101.979 105.747 TIMING: 327000 CPU: 991.293, 0.00415216/step Wall: 991.293, 0.00415216/step, 0.199534 hours remaining, 208.386719 MB of memory in use. ENERGY: 327000 714.9850 2094.7637 2006.2535 106.1980 -206088.2127 17977.1696 125.5054 0.0000 34074.4452 -148988.8924 297.5806 -183063.3376 -148891.5205 298.7557 34.6370 66.7293 558140.9746 15.4674 15.2357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 327000 PRESSURE: 327040 -124.382 11.8225 -45.323 92.9308 -119.767 -119.119 47.7037 27.0991 302.733 GPRESSURE: 327040 -106.024 -9.49865 -110.923 76.0805 -75.2311 -169.771 53.2351 148.206 333.839 PRESSAVG: 327040 -69.3225 -122.516 -98.6961 -12.0641 -83.1089 -172.763 -1.01492 26.0954 158.863 GPRESSAVG: 327040 -71.6364 -125.237 -93.4071 -4.43551 -91.1926 -175.952 -4.66108 34.8801 168.832 TIMING: 327040 CPU: 991.412, 0.00296867/step Wall: 991.412, 0.00296867/step, 0.142628 hours remaining, 208.386719 MB of memory in use. ENERGY: 327040 743.4904 2119.1076 1977.7129 117.7452 -206170.0898 17766.4339 117.5571 0.0000 34298.5372 -149029.5054 299.5377 -183328.0426 -148923.4260 299.5324 19.5279 50.8614 557673.8278 2.1440 2.0011 PRESSURE: 327080 81.7862 5.15178 -74.6526 42.36 -94.6068 -205.584 -22.2638 -183.183 311.992 GPRESSURE: 327080 71.4397 27.474 -32.0146 132.6 -28.3061 -144.996 -87.9678 -164.573 343.236 PRESSAVG: 327080 4.45692 110.274 -28.3047 155.177 -70.2866 -129.456 49.8029 -55.7939 135.426 GPRESSAVG: 327080 8.10508 115.934 -30.6436 147.904 -67.4691 -138.998 68.0788 -61.2098 129.179 TIMING: 327080 CPU: 991.529, 0.00292737/step Wall: 991.529, 0.00292737/step, 0.140611 hours remaining, 208.386719 MB of memory in use. ENERGY: 327080 706.3137 2076.5358 2004.0557 112.9457 -205872.8496 17666.3561 112.6668 0.0000 34208.4382 -148985.5376 298.7508 -183193.9758 -148879.0223 299.5150 99.7236 128.7900 557578.3071 23.1986 23.2717 PRESSURE: 327120 -2.90619 130.343 -78.8793 155.976 -393.15 136.45 -90.9027 52.7036 38.6845 GPRESSURE: 327120 -19.4803 168.655 -72.4742 121.35 -279.536 150.02 -65.8984 108.984 45.8183 PRESSAVG: 327120 -154.255 11.941 -17.3883 49.4958 -126.347 -6.78617 3.96506 -55.5744 207.206 GPRESSAVG: 327120 -154.846 14.2812 -17.0015 46.0669 -128.376 1.6191 -6.77427 -48.6574 210.266 TIMING: 327120 CPU: 991.646, 0.00291364/step Wall: 991.646, 0.00291364/step, 0.139919 hours remaining, 208.386719 MB of memory in use. ENERGY: 327120 734.0192 2063.3687 2007.7100 116.6038 -206006.1580 17553.9212 114.1386 0.0000 34393.2171 -149023.1794 300.3645 -183416.3965 -148932.3487 299.0722 -119.1238 -84.3995 557998.5485 -24.4653 -24.3188 PRESSURE: 327160 -79.1018 -6.44981 77.1929 59.713 66.3479 59.557 19.1788 1.09305 132.383 GPRESSURE: 327160 35.2649 12.8627 66.2128 25.8077 89.765 43.3163 5.9237 -14.2765 110.289 PRESSAVG: 327160 -56.0055 55.0051 64.8028 100.781 -59.8102 80.8389 26.4491 29.5017 59.2157 GPRESSAVG: 327160 -52.3275 58.1719 59.2119 97.9039 -58.7874 80.2689 23.1748 32.1657 54.8559 TIMING: 327160 CPU: 991.761, 0.00289071/step Wall: 991.761, 0.00289072/step, 0.138786 hours remaining, 208.386719 MB of memory in use. ENERGY: 327160 710.8497 2110.7722 1975.6924 109.1729 -205971.6056 17648.0740 106.6191 0.0000 34308.9309 -149001.4945 299.6284 -183310.4253 -148903.8671 299.4160 39.8765 78.4395 558293.3799 -18.8666 -18.7530 PRESSURE: 327200 83.936 13.8202 122.302 96.659 49.6874 14.1613 46.6625 -103.308 -81.3268 GPRESSURE: 327200 92.6814 3.86484 78.8389 124.833 82.2596 -53.9908 76.4654 -87.7102 -16.9352 PRESSAVG: 327200 72.3303 -21.4892 -7.61348 44.8365 -43.6034 137.042 -84.9241 40.5631 -80.8489 GPRESSAVG: 327200 64.3384 -28.9346 -8.02097 52.1922 -43.2055 132.997 -74.2378 38.4506 -73.4507 TIMING: 327200 CPU: 991.878, 0.00292484/step Wall: 991.878, 0.00292484/step, 0.140392 hours remaining, 208.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 327200 733.2622 2091.5876 1962.1095 124.3741 -206299.9179 17882.2399 101.4619 0.0000 34345.7626 -149059.1203 299.9501 -183404.8828 -148959.3197 298.9297 17.4322 52.6686 557371.0582 -17.3740 -17.4393 PRESSURE: 327240 -135.302 -76.1343 -256.949 -39.5453 -50.7411 80.5967 -256.699 36.6842 -121.693 GPRESSURE: 327240 -74.348 -53.1343 -307.645 8.82922 11.0442 42.8699 -167.355 18.6029 -142.996 PRESSAVG: 327240 58.7114 -67.8613 -10.6766 -5.0796 -31.8231 31.4606 -52.3214 -40.0248 69.0918 GPRESSAVG: 327240 62.0156 -69.7111 -3.56226 -6.26869 -37.3606 40.9616 -59.4291 -53.1242 69.956 TIMING: 327240 CPU: 991.997, 0.00298016/step Wall: 991.997, 0.00298016/step, 0.143015 hours remaining, 208.386719 MB of memory in use. ENERGY: 327240 751.8157 2074.7064 1970.0969 109.5484 -206282.4340 17969.0795 104.6149 0.0000 34216.2774 -149086.2949 298.8193 -183302.5722 -148988.4963 298.6895 -102.5785 -68.7666 558034.0204 31.9934 31.5370 PRESSURE: 327280 40.787 55.6759 77.5212 33.74 -52.046 2.19576 143.338 -25.9779 -265.555 GPRESSURE: 327280 53.8066 49.222 113.745 78.3596 -12.7074 -37.2523 82.9533 14.2026 -217.938 PRESSAVG: 327280 83.9619 -60.9354 -126.963 -40.0595 -65.9811 55.9038 -84.311 28.4158 -40.0517 GPRESSAVG: 327280 79.0018 -60.6621 -136.392 -44.1875 -61.4478 52.1301 -83.6013 38.1256 -39.1946 TIMING: 327280 CPU: 992.115, 0.00294785/step Wall: 992.115, 0.00294785/step, 0.141431 hours remaining, 208.386719 MB of memory in use. ENERGY: 327280 720.1455 2086.9281 1954.4745 108.0353 -206141.3989 17844.1442 107.5481 0.0000 34330.8890 -148989.2341 299.8202 -183320.1231 -148891.4407 298.2803 -92.2712 -58.9463 557679.4544 -7.3569 -7.2135 PRESSURE: 327320 -148.863 270.543 -161.921 138.409 -137.93 58.2918 -92.718 -9.55862 22.174 GPRESSURE: 327320 -102.162 121.053 -157.79 217.76 -112.881 50.5742 -64.8048 -42.7444 50.8177 PRESSAVG: 327320 -10.6712 78.5598 -51.6099 -6.9312 44.7872 146.854 18.4367 91.6035 -25.5442 GPRESSAVG: 327320 -6.66569 78.3826 -45.6337 -1.43731 48.2732 147.996 20.6142 85.6975 -33.0097 TIMING: 327320 CPU: 992.232, 0.0029166/step Wall: 992.232, 0.0029166/step, 0.1399 hours remaining, 208.386719 MB of memory in use. ENERGY: 327320 761.9511 2125.8714 1968.2578 103.4927 -206214.1191 17912.0530 121.8052 0.0000 34171.1737 -149049.5142 298.4254 -183220.6879 -148957.3851 299.4245 -88.2063 -54.7417 557062.2623 2.8573 2.8660 PRESSURE: 327360 104.857 214.615 102.674 50.4128 -50.7285 -66.587 86.8131 -173.946 71.2255 GPRESSURE: 327360 82.1067 275.115 141.56 7.89111 -16.1629 50.0172 80.6481 -222.371 155.89 PRESSAVG: 327360 12.8579 195.051 25.6898 45.6793 -60.4837 -94.1855 47.3568 -169.701 -37.8053 GPRESSAVG: 327360 9.14482 195.466 22.5667 38.1536 -64.1065 -91.4816 45.1685 -169.619 -31.6272 TIMING: 327360 CPU: 992.348, 0.00289146/step Wall: 992.348, 0.00289146/step, 0.138662 hours remaining, 208.386719 MB of memory in use. ENERGY: 327360 745.1957 2044.5090 1980.1172 112.8472 -206326.7087 17955.0411 117.5759 0.0000 34268.7693 -149102.6533 299.2777 -183371.4226 -149004.4092 298.6804 41.7847 73.9446 556755.6604 -28.4770 -28.8629 PRESSURE: 327400 89.4293 303.751 -91.1792 186.181 19.5448 23.0613 -120.563 -24.2403 -292.048 GPRESSURE: 327400 110.693 326.063 -26.6764 84.8892 1.79099 36.4679 -147.602 -3.49098 -203.377 PRESSAVG: 327400 74.2318 192.178 35.8223 43.3325 -48.0329 73.3865 4.68386 -13.158 -94.639 GPRESSAVG: 327400 75.773 197.296 33.7901 56.4119 -45.8392 74.5824 3.63713 -8.76896 -97.3252 TIMING: 327400 CPU: 992.465, 0.00292727/step Wall: 992.465, 0.00292727/step, 0.140346 hours remaining, 208.386719 MB of memory in use. ENERGY: 327400 763.3249 2120.9117 1982.9625 109.8240 -206223.4980 17814.7408 112.0003 0.0000 34273.5727 -149046.1610 299.3196 -183319.7337 -148955.0698 298.8607 -61.0246 -30.2976 557080.9874 -22.8134 -22.4638 PRESSURE: 327440 58.0666 65.4178 15.5151 39.5724 -66.441 -81.643 4.41765 -61.8243 -34.3152 GPRESSURE: 327440 87.9943 49.5388 119.153 28.9382 -21.2519 -125.815 -85.6586 -75.3677 -15.8722 PRESSAVG: 327440 17.126 73.5707 119.402 9.27482 -49.1194 -39.2854 98.1832 -55.0829 2.45951 GPRESSAVG: 327440 26.3079 69.3396 125.126 8.08497 -56.5492 -46.6854 92.5825 -58.8569 0.947172 TIMING: 327440 CPU: 992.581, 0.00289543/step Wall: 992.581, 0.00289543/step, 0.138788 hours remaining, 208.386719 MB of memory in use. ENERGY: 327440 718.7972 2068.0873 1999.0706 120.0750 -206168.5550 17838.6163 122.5356 0.0000 34250.1412 -149051.2318 299.1150 -183301.3730 -148952.4606 299.3348 -14.2299 16.9567 557354.3229 -9.8446 -9.7647 PRESSURE: 327480 23.9974 -75.4322 -133.052 43.0508 311.962 -133.525 -159.518 -23.5301 351.559 GPRESSURE: 327480 55.5921 -104.977 -195.201 19.638 306.475 -87.3966 -145.993 -42.8268 431.921 PRESSAVG: 327480 -85.958 -54.7343 -19.6418 -18.782 17.6585 -97.2588 -28.7119 -25.0897 -23.4291 GPRESSAVG: 327480 -93.9253 -50.0665 -16.537 -24.4401 24.49 -97.5861 -27.8493 -19.5414 -21.6381 TIMING: 327480 CPU: 992.698, 0.00292585/step Wall: 992.698, 0.00292585/step, 0.140213 hours remaining, 208.386719 MB of memory in use. ENERGY: 327480 739.0637 2045.3417 1979.9982 115.7197 -206403.5558 18133.3989 126.3119 0.0000 34203.9243 -149059.7973 298.7114 -183263.7216 -148964.0043 298.1230 229.1729 264.6626 555847.7092 -30.5762 -30.3578 PRESSURE: 327520 304.776 -139.513 95.9941 41.6595 417.862 -218.536 -19.1743 -95.9702 268.429 GPRESSURE: 327520 308.234 -99.3045 181.935 136.012 532.099 -182.924 -152.11 -99.0888 228.154 PRESSAVG: 327520 -91.4895 -121.873 163.624 44.4105 61.4502 -95.6433 87.8482 19.7055 14.9936 GPRESSAVG: 327520 -94.5612 -117.572 159.539 45.7957 66.1769 -103.979 93.2509 24.0844 13.1742 TIMING: 327520 CPU: 992.814, 0.00291774/step Wall: 992.814, 0.00291774/step, 0.139792 hours remaining, 208.386719 MB of memory in use. ENERGY: 327520 750.3174 1970.7606 2006.5678 121.8785 -206535.1027 18188.2144 120.7872 0.0000 34293.9366 -149082.6402 299.4975 -183376.5769 -148987.9944 298.7717 330.3559 356.1626 555478.4602 -5.0153 -5.0700 PRESSURE: 327560 24.8581 -76.0176 208.974 51.5321 85.4262 -98.684 50.5517 25.6779 24.9762 GPRESSURE: 327560 79.6856 -57.2947 273.591 50.4395 104.712 -183.028 -46.4124 97.0558 59.8093 PRESSAVG: 327560 -4.4804 -14.3076 35.4563 138.203 121.831 -214.761 -95.9563 -90.4138 9.83807 GPRESSAVG: 327560 2.22139 -27.1194 38.7925 137.375 119.766 -206.245 -94.6367 -93.9226 4.98049 TIMING: 327560 CPU: 992.932, 0.0029339/step Wall: 992.932, 0.0029339/step, 0.140534 hours remaining, 208.386719 MB of memory in use. ENERGY: 327560 782.7490 2025.0471 1982.8256 117.0319 -206332.1658 17927.2430 123.6622 0.0000 34255.3406 -149118.2664 299.1604 -183373.6070 -149018.2138 298.7383 45.0868 81.4025 555451.9568 42.3961 42.3226 PRESSURE: 327600 -145.361 -16.0261 79.3738 34.4344 102.369 53.97 10.7637 104.836 19.8823 GPRESSURE: 327600 -152.123 -116.362 118.692 109.188 158.128 -49.3055 -48.044 190.689 58.1192 PRESSAVG: 327600 -181.557 -49.8813 198.564 47.4717 71.5187 -48.8846 66.6275 48.2588 67.8712 GPRESSAVG: 327600 -181.641 -40.7791 181.522 51.8322 68.1819 -44.7679 67.9627 41.5097 71.7317 TIMING: 327600 CPU: 993.047, 0.00289222/step Wall: 993.047, 0.00289223/step, 0.138505 hours remaining, 208.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 327600 733.0086 2017.0449 1975.1489 121.4671 -205689.5955 17659.7448 112.7410 0.0000 33988.7950 -149081.6452 296.8326 -183070.4402 -148987.9094 298.2973 -7.7031 21.3746 556922.5809 -14.0555 -13.9092 PRESSURE: 327640 -136.747 5.20275 96.2879 7.92811 -177.186 -2.86821 54.8241 -60.2279 -194.636 GPRESSURE: 327640 -110.089 97.4117 95.421 0.344504 -161.686 143.157 23.5244 -120.933 -125.291 PRESSAVG: 327640 -25.3224 44.3013 47.2794 59.8023 13.9333 -80.2446 -2.85988 -86.7985 -19.853 GPRESSAVG: 327640 -31.7522 43.1221 50.8485 54.9808 9.37141 -89.4517 -5.67874 -76.1609 -8.5701 TIMING: 327640 CPU: 993.163, 0.00290105/step Wall: 993.163, 0.00290104/step, 0.138896 hours remaining, 208.386719 MB of memory in use. ENERGY: 327640 703.7909 2029.2765 1981.5628 114.3816 -205670.6486 17475.2137 119.6802 0.0000 34139.7447 -149106.9983 298.1509 -183246.7429 -149006.4180 298.3452 -169.5232 -132.3554 557499.7540 -10.4140 -10.3169 PRESSURE: 327680 -280.094 69.0008 -30.9429 78.7121 4.33589 -56.0426 40.0305 -118.88 -223.618 GPRESSURE: 327680 -225.696 75.8681 -1.697 22.1234 37.8946 -70.0645 17.311 -76.7511 -209.183 PRESSAVG: 327680 -27.8875 30.0355 22.432 33.8751 -43.7764 -30.7734 34.0685 -92.2843 116.281 GPRESSAVG: 327680 -22.9425 16.4111 26.1314 29.7232 -41.5649 -23.7976 35.9756 -100.784 109.242 TIMING: 327680 CPU: 993.281, 0.00293115/step Wall: 993.281, 0.00293115/step, 0.140304 hours remaining, 208.386719 MB of memory in use. ENERGY: 327680 749.5124 2013.7858 1981.9774 117.9381 -205848.8247 17527.5643 120.5348 0.0000 34176.7174 -149160.7944 298.4738 -183337.5117 -149061.9365 298.7083 -166.4589 -132.3282 557217.9507 14.8724 14.9115 PRESSURE: 327720 -497.004 -12.4655 -181.356 -29.1721 -192.703 -26.6906 -76.6014 -58.8126 -28.8588 GPRESSURE: 327720 -399.078 -2.49525 -198.269 -9.44741 -191.117 13.5485 -26.8172 -113.718 -26.1031 PRESSAVG: 327720 -112.14 -7.58325 -156.75 -12.1042 -19.9963 62.6377 -58.0179 13.1227 145.017 GPRESSAVG: 327720 -116.009 4.46523 -152.468 -14.1789 -16.9741 61.0928 -57.8795 14.4749 146.66 TIMING: 327720 CPU: 993.397, 0.00290368/step Wall: 993.397, 0.00290368/step, 0.138957 hours remaining, 208.386719 MB of memory in use. ENERGY: 327720 779.4708 2041.7054 1977.5480 133.6608 -205871.9500 17468.4905 123.8093 0.0000 34209.5222 -149137.7430 298.7603 -183347.2652 -149045.1910 299.0344 -239.5220 -205.4329 557327.2182 4.2936 4.5591 PRESSURE: 327760 -206.871 -65.0045 -228.891 -90.1658 -419.695 -120.233 -159.038 -83.1974 273.138 GPRESSURE: 327760 -195.227 -34.6543 -296.753 -135.226 -367.316 -137.785 -119.984 -125.781 320.319 PRESSAVG: 327760 -113.122 -68.6123 -164.787 -98.8717 -81.2894 -44.4582 -76.763 -33.2764 178.318 GPRESSAVG: 327760 -107.752 -66.661 -167.271 -85.219 -85.4962 -45.7467 -71.21 -30.7974 177.88 TIMING: 327760 CPU: 993.514, 0.00293917/step Wall: 993.514, 0.00293917/step, 0.140623 hours remaining, 208.386719 MB of memory in use. ENERGY: 327760 729.3940 2065.1354 1968.5772 123.9466 -205760.9108 17482.9181 115.9369 0.0000 34057.4905 -149217.5121 297.4325 -183275.0026 -149124.6083 298.1134 -117.8091 -80.7416 557375.1224 -5.3645 -5.1226 PRESSURE: 327800 -133.073 18.8985 -144.377 -22.7695 -43.2785 57.9171 -60.2345 26.573 99.7523 GPRESSURE: 327800 -118.896 64.6936 -160.478 -52.722 -51.5514 110.026 -41.7087 23.394 179.891 PRESSAVG: 327800 -26.1176 -19.3826 -120.349 -47.2637 -237.615 -42.6487 -49.7803 -48.1277 242.168 GPRESSAVG: 327800 -26.157 -21.8286 -121.488 -58.1076 -237.064 -41.7492 -51.9311 -41.2837 242.338 TIMING: 327800 CPU: 993.63, 0.00289591/step Wall: 993.63, 0.00289591/step, 0.138521 hours remaining, 208.386719 MB of memory in use. ENERGY: 327800 715.8708 2063.9709 1972.5093 129.9513 -205998.0132 17672.2559 114.9972 0.0000 34113.5204 -149214.9376 297.9219 -183328.4579 -149117.1430 298.1638 -25.5331 3.1478 556656.7943 -7.1882 -6.9610 PRESSURE: 327840 175.835 71.1882 -35.5218 38.8609 -208.977 166.457 3.81596 75.5842 -90.629 GPRESSURE: 327840 176.129 68.2342 -87.7789 149.667 -139.638 183.854 -2.12585 -33.9371 -55.6121 PRESSAVG: 327840 32.3728 42.5479 -102.987 4.66985 -94.3973 126.182 -36.8507 61.8152 122.214 GPRESSAVG: 327840 28.3272 38.3607 -101.579 17.2447 -87.5706 133.154 -37.5572 52.6587 120.04 TIMING: 327840 CPU: 993.748, 0.00293499/step Wall: 993.748, 0.00293499/step, 0.140358 hours remaining, 208.386719 MB of memory in use. ENERGY: 327840 709.4372 2090.1575 1977.1006 113.0305 -206117.0071 17721.4947 120.8458 0.0000 34157.1029 -149227.8378 298.3025 -183384.9406 -149131.2706 298.3517 -41.2570 -6.3737 556040.8572 20.0631 20.2654 PRESSURE: 327880 -57.9857 113.856 -60.3353 94.4711 -54.0797 15.8186 5.27934 -102.17 54.413 GPRESSURE: 327880 -34.6468 69.1652 6.26484 69.6873 -45.2036 -80.5266 -20.8752 -69.2413 117.6 PRESSAVG: 327880 38.6328 113.544 -14.5031 79.4055 -99.2985 79.4055 34.9486 -33.4791 87.6924 GPRESSAVG: 327880 36.4508 122.036 -6.67262 63.6798 -100.899 70.3495 26.1742 -35.937 91.0858 TIMING: 327880 CPU: 993.865, 0.00293763/step Wall: 993.865, 0.00293763/step, 0.140452 hours remaining, 208.386719 MB of memory in use. ENERGY: 327880 734.7336 2054.8192 1969.6831 100.2898 -206145.6192 17806.9006 114.5762 0.0000 34116.6484 -149247.9682 297.9492 -183364.6166 -149156.1567 299.0669 -19.2175 12.5830 555476.0372 9.0089 8.8791 PRESSURE: 327920 -109.191 -99.9518 -244.673 -147.26 -93.4157 84.8517 -94.4471 -64.6787 -43.3561 GPRESSURE: 327920 -89.3268 -34.8294 -118.004 -88.651 -44.537 133.377 -245.035 -124.807 -14.1155 PRESSAVG: 327920 -22.4943 12.0418 -161.045 -12.8447 -2.21064 91.9889 -48.9312 -60.8435 18.9395 GPRESSAVG: 327920 -19.2886 12.1042 -162.3 -7.24223 -0.868128 92.9463 -50.1135 -56.8077 13.7996 TIMING: 327920 CPU: 993.983, 0.00294185/step Wall: 993.983, 0.00294185/step, 0.14062 hours remaining, 208.386719 MB of memory in use. ENERGY: 327920 751.2292 1999.1202 1962.5830 108.2438 -205942.0042 17704.4747 125.6288 0.0000 34056.7288 -149233.9958 297.4259 -183290.7245 -149130.3183 297.9863 -81.9877 -49.3265 555461.0477 -1.9218 -2.1190 PRESSURE: 327960 61.116 60.7714 -32.164 40.5757 -291.564 -244.852 84.6985 -272.361 -197.871 GPRESSURE: 327960 137.472 37.5656 -0.00129207 69.6293 -347.753 -235.683 54.1617 -332.727 -115.18 PRESSAVG: 327960 85.5207 114.218 -130.609 72.8841 -169.505 -59.5574 13.0095 -141.008 1.4716 GPRESSAVG: 327960 81.9367 111.335 -132.551 71.5139 -173.435 -61.1011 21.7894 -142.82 9.5305 TIMING: 327960 CPU: 994.099, 0.00291271/step Wall: 994.099, 0.00291271/step, 0.139195 hours remaining, 208.386719 MB of memory in use. ENERGY: 327960 683.9990 2061.0684 1951.2024 125.6429 -205861.3663 17535.7434 123.2760 0.0000 34197.9561 -149182.4781 298.6593 -183380.4342 -149080.4953 298.1306 -142.7731 -108.4870 555896.7870 -27.5042 -27.3227 PRESSURE: 328000 -116.619 118.83 38.6345 144.664 -104.273 154.111 55.6243 175.876 35.0326 GPRESSURE: 328000 -77.3096 39.6271 10.7092 180.109 -56.0662 156.812 120.733 156.161 51.1257 PRESSAVG: 328000 90.123 -59.3561 41.3322 -54.9778 -52.0601 -98.5189 100.444 -89.635 86.8327 GPRESSAVG: 328000 98.5249 -52.6333 39.8896 -56.2406 -52.7132 -88.74 99.0305 -82.0614 78.2021 TIMING: 328000 CPU: 994.218, 0.00296123/step Wall: 994.218, 0.00296123/step, 0.141481 hours remaining, 208.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 328000 691.5877 2047.1793 1959.4275 120.7196 -205931.7356 17621.0318 118.4096 0.0000 34243.2121 -149130.1681 299.0545 -183373.3802 -149042.4952 299.0382 -61.9530 -27.4167 555458.0906 41.6319 41.3379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 328000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 328000 WRITING COORDINATES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 328000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 328040 -207.369 -11.5649 -157.37 -17.5331 -220.3 -49.2085 -170.847 -59.9455 30.5089 GPRESSURE: 328040 -183.375 -45.6001 -130.474 -10.6011 -212.869 -24.4405 -199.634 -116.543 94.9089 PRESSAVG: 328040 -44.9208 -42.2342 -47.6907 -24.4843 -72.6444 -35.3552 -54.865 -38.5243 34.8742 GPRESSAVG: 328040 -43.8382 -44.976 -42.1342 -20.6336 -75.7154 -37.6047 -59.1973 -45.4864 36.5805 TIMING: 328040 CPU: 994.354, 0.00339734/step Wall: 994.354, 0.00339734/step, 0.16228 hours remaining, 208.386719 MB of memory in use. ENERGY: 328040 723.4779 2089.1775 1948.4160 125.1470 -205922.0308 17514.2282 119.0473 0.0000 34310.2067 -149092.3302 299.6396 -183402.5370 -148989.8210 299.6753 -132.3869 -100.4450 555096.6583 -27.5637 -27.6577 PRESSURE: 328080 411.976 -21.4414 -13.4836 -35.487 143.538 -18.5497 -11.0648 -42.6957 54.1623 GPRESSURE: 328080 487.931 -31.429 8.10926 -10.3639 153.924 17.5701 -73.9057 54.3512 75.4342 PRESSAVG: 328080 139.222 -82.3598 -52.7961 -91.978 -126.335 -62.2518 -66.9771 -71.404 -98.1833 GPRESSAVG: 328080 133.898 -83.2498 -66.1787 -87.3659 -122.247 -63.8714 -58.5082 -74.9482 -97.8692 TIMING: 328080 CPU: 994.471, 0.00292675/step Wall: 994.471, 0.00292675/step, 0.139769 hours remaining, 208.386719 MB of memory in use. ENERGY: 328080 695.9620 2037.4264 1981.8292 106.4537 -206149.7795 17789.5016 121.1394 0.0000 34335.6123 -149081.8550 299.8614 -183417.4672 -148988.0512 299.2477 203.2253 239.0964 554529.4105 -28.4321 -28.7391 PRESSURE: 328120 -170.093 85.5267 -117.947 83.2246 30.7753 7.62537 -34.7538 -69.3916 -32.0457 GPRESSURE: 328120 -140.448 51.9745 -142.905 98.2063 27.4206 38.1739 -10.6767 -16.1543 38.8764 PRESSAVG: 328120 67.5654 87.8653 -3.34951 65.8998 130.397 9.21537 57.3527 -21.5062 -131.714 GPRESSAVG: 328120 64.5665 86.9761 -1.52097 69.6846 124.276 13.6815 50.7781 -20.8146 -123.218 TIMING: 328120 CPU: 994.587, 0.00291673/step Wall: 994.587, 0.00291673/step, 0.139258 hours remaining, 208.386719 MB of memory in use. ENERGY: 328120 726.5768 1971.5993 1982.2570 106.6488 -205964.7696 17698.1444 112.3934 0.0000 34259.5097 -149107.6402 299.1968 -183367.1499 -149009.7853 299.4821 -57.1210 -24.7170 555728.0077 22.0830 21.8746 PRESSURE: 328160 174.506 -8.75728 -60.1092 65.5497 -24.0033 90.8358 -70.4187 1.73468 5.74249 GPRESSURE: 328160 208.81 -15.5303 -106.926 125.886 8.61591 47.983 -114.666 14.584 47.2177 PRESSAVG: 328160 -3.63053 -23.094 -129.575 21.8322 -42.2598 -16.2493 -77.6805 -116.591 43.6548 GPRESSAVG: 328160 -6.90279 -23.9953 -130.093 14.9956 -34.8077 -24.9054 -70.5723 -111.74 38.5414 TIMING: 328160 CPU: 994.705, 0.00293893/step Wall: 994.705, 0.00293893/step, 0.140285 hours remaining, 208.386719 MB of memory in use. ENERGY: 328160 713.2021 2010.9860 1986.6274 117.8709 -206389.1712 17853.5709 111.8182 0.0000 34443.9693 -149151.1263 300.8078 -183595.0957 -149053.1506 299.6680 52.0818 88.2144 555318.7478 -0.7452 -1.0564 PRESSURE: 328200 -46.222 -84.4854 29.1223 16.0663 -112.7 -48.3806 -70.8063 -72.697 5.82578 GPRESSURE: 328200 -22.9431 -163.395 38.9705 37.4608 -114.761 -23.8949 -109.201 -136.984 84.429 PRESSAVG: 328200 82.5136 -59.5561 35.5882 33.328 16.9963 34.3647 -35.251 -13.8115 -81.2063 GPRESSAVG: 328200 87.6551 -61.3798 29.2778 28.3196 16.0674 24.3216 -36.2714 -4.55022 -84.907 TIMING: 328200 CPU: 994.822, 0.00291695/step Wall: 994.822, 0.00291695/step, 0.139203 hours remaining, 208.386719 MB of memory in use. ENERGY: 328200 707.9518 2074.5526 1953.9091 111.6416 -206099.2378 17774.6660 114.8235 0.0000 34210.5295 -149151.1638 298.7691 -183361.6932 -149047.7799 299.3845 -51.0322 -17.7583 555630.0027 6.1012 6.2718 PRESSURE: 328240 -93.9267 -43.8761 65.1689 44.2535 -224.685 -71.2348 -63.5504 -13.2802 36.0225 GPRESSURE: 328240 -111.364 -124.86 127.729 85.9079 -187.269 -100.277 -8.56683 24.5448 115.729 PRESSAVG: 328240 -62.4787 -108.421 60.2774 -19.5023 -80.2952 -51.8951 -56.1157 -32.3656 -59.8807 GPRESSAVG: 328240 -64.3007 -109.248 69.1905 -12.9246 -80.1 -39.2681 -61.9712 -40.742 -58.6825 TIMING: 328240 CPU: 994.939, 0.00292568/step Wall: 994.939, 0.00292568/step, 0.139587 hours remaining, 208.386719 MB of memory in use. ENERGY: 328240 741.5926 2075.8174 1964.2897 101.7599 -206092.9314 17830.8722 116.8353 0.0000 34071.4652 -149190.2991 297.5546 -183261.7643 -149103.6622 298.8923 -94.1965 -60.9678 556038.0486 -67.5515 -67.6944 PRESSURE: 328280 -19.4859 -88.5954 111.972 -25.0831 -21.2668 142.805 39.7954 127.653 44.066 GPRESSURE: 328280 27.3228 -106.16 146.657 -8.42803 22.5114 18.0185 14.2847 100.786 46.5788 PRESSAVG: 328280 -66.7868 -69.0276 156.835 11.1829 123.979 39.1185 59.7337 49.3467 66.3091 GPRESSAVG: 328280 -65.8463 -73.5159 149.275 10.9703 120.194 36.2206 59.3896 48.4361 69.253 TIMING: 328280 CPU: 995.055, 0.00292168/step Wall: 995.055, 0.00292168/step, 0.139364 hours remaining, 208.386719 MB of memory in use. ENERGY: 328280 712.5415 2036.1415 1959.7079 110.7837 -205833.0967 17705.2202 109.0450 0.0000 34130.7625 -149068.8943 298.0724 -183199.6568 -148976.5231 298.5154 1.1044 32.1377 556229.0532 41.1670 41.2004 LDB: ============= START OF LOAD BALANCING ============== 998.465 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 998.466 LDB: =============== DONE WITH MIGRATION ================ 998.467 PRESSURE: 328320 23.2193 -222.386 149.64 -176.39 -186.444 10.4015 79.412 59.7382 37.5661 GPRESSURE: 328320 85.9151 -130.969 145.974 -184.822 -111.3 28.7871 107.57 -26.606 -0.431297 PRESSAVG: 328320 157.178 -17.9817 87.7332 33.1883 -185.411 61.5465 11.8124 69.0501 168.955 GPRESSAVG: 328320 157.863 -12.5808 102.078 32.9564 -182.865 61.1232 11.4002 65.2571 165.569 TIMING: 328320 CPU: 995.174, 0.00297649/step Wall: 995.174, 0.00297649/step, 0.141946 hours remaining, 205.671875 MB of memory in use. ENERGY: 328320 757.9388 2041.5990 1986.3934 113.0283 -206042.2814 17553.8728 119.8332 0.0000 34365.6806 -149103.9354 300.1240 -183469.6160 -149002.4167 299.6986 -41.8860 -8.6054 555982.5253 46.9073 46.8556 PRESSURE: 328360 31.8341 8.78616 39.9798 -9.51537 -333.365 8.50177 52.6813 163.205 589.695 GPRESSURE: 328360 40.3545 -36.6641 -50.2597 -12.7934 -222.426 -13.1172 65.2831 123.5 565.53 PRESSAVG: 328360 -2.58165 -136.471 48.9742 -120.77 -424.032 -53.767 25.8281 49.3624 264.285 GPRESSAVG: 328360 -3.94471 -139.712 40.9788 -121.366 -423.078 -38.9081 28.8025 49.1849 266.439 TIMING: 328360 CPU: 995.291, 0.00291809/step Wall: 995.291, 0.00291809/step, 0.139128 hours remaining, 205.875000 MB of memory in use. ENERGY: 328360 746.5294 2077.2264 1979.5430 109.9039 -206154.9632 17739.8651 121.7832 0.0000 34214.2721 -149165.8402 298.8017 -183380.1122 -149069.8217 299.2425 96.0546 127.8194 556524.2475 -54.1096 -53.5279 LDB: ============= START OF LOAD BALANCING ============== 998.759 LDB: Largest compute 4820 load 0.030349 is 25.7% of average load 0.117865 LDB: Average compute 0.001719 is 1.5% of average load 0.117865 LDB: TIME 998.762 LOAD: AVG 0.117865 MAX 0.162301 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.875 MB LDB: TIME 998.762 LOAD: AVG 0.117865 MAX 0.162301 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.875 MB LDB: TIME 998.762 LOAD: AVG 0.117865 MAX 0.162301 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.875 MB LDB: ============== END OF LOAD BALANCING =============== 998.764 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 998.768 PRESSURE: 328400 33.565 -14.5564 -125.941 -85.6923 -67.4362 -246.259 -45.5586 -44.7604 526.707 GPRESSURE: 328400 79.5651 -25.384 -129.402 -29.0762 -47.4755 -260.649 -70.5215 15.208 564.644 PRESSAVG: 328400 -0.314751 103.721 -37.6567 59.6635 -204.891 -119.303 20.1346 61.0687 243.604 GPRESSAVG: 328400 0.0534049 112.103 -28.1461 54.0465 -211.77 -134.645 12.4593 62.5772 250.208 TIMING: 328400 CPU: 995.417, 0.0031388/step Wall: 995.417, 0.00313881/step, 0.149616 hours remaining, 206.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 328400 738.4596 2045.4601 1944.5580 108.4684 -206488.7946 17951.4996 119.9111 0.0000 34419.8710 -149160.5668 300.5973 -183580.4379 -149064.2951 298.5749 164.2785 198.9111 556227.9974 12.7996 12.8304 PRESSURE: 328440 98.7453 19.1039 -129.118 -81.7153 -397.82 -284.949 5.05532 -93.7335 291.172 GPRESSURE: 328440 108.13 -10.388 -121.878 -98.409 -327.229 -263.926 32.4618 -95.9312 317.611 PRESSAVG: 328440 124.259 38.4979 -81.5579 -50.5857 -399.979 -372.941 20.4909 -164.097 269.641 GPRESSAVG: 328440 122.541 31.6786 -90.2879 -41.0824 -396.951 -373.581 21.729 -159.651 267.624 TIMING: 328440 CPU: 995.536, 0.00298293/step Wall: 995.536, 0.00298293/step, 0.142153 hours remaining, 206.644531 MB of memory in use. ENERGY: 328440 718.3348 2099.2870 1979.3954 124.4036 -206240.8562 17825.7399 119.6743 0.0000 34227.4351 -149146.5861 298.9167 -183374.0212 -149056.7539 299.2506 -2.6342 32.8371 556300.5451 -2.0262 -2.2617 PRESSURE: 328480 4.23996 106.639 -67.1542 -3.08382 223.545 -237.628 110.155 -163.981 154.751 GPRESSURE: 328480 10.4755 156.905 40.5474 -10.885 321.091 -215.055 91.0186 -250.892 146.55 PRESSAVG: 328480 -71.9224 37.6553 -75.6158 -71.8413 -108.9 -203.89 82.5028 -60.949 191.185 GPRESSAVG: 328480 -65.2376 37.3528 -65.7037 -81.2113 -103.836 -201.345 75.0785 -59.5365 178.977 TIMING: 328480 CPU: 995.655, 0.00298295/step Wall: 995.655, 0.00298295/step, 0.142121 hours remaining, 206.644531 MB of memory in use. ENERGY: 328480 710.9468 2094.6391 1984.8498 106.6636 -206341.7469 17937.2615 123.3949 0.0000 34277.9877 -149106.0035 299.3582 -183383.9912 -149009.4860 299.3027 127.5119 159.3724 556376.5588 3.4541 3.3012 PRESSURE: 328520 -258.674 99.0942 -207.992 40.4306 -172.695 144.284 -12.2172 91.0373 -199.003 GPRESSURE: 328520 -224.469 63.6649 -109.85 72.718 -141.065 102.826 -25.7728 93.3967 -167.528 PRESSAVG: 328520 -77.6385 95.0482 -178.92 14.5267 37.3241 -10.7094 26.442 -15.6222 77.1198 GPRESSAVG: 328520 -85.0979 93.9657 -180.912 21.7976 38.4817 -4.69562 31.1688 -26.5431 85.1917 TIMING: 328520 CPU: 995.772, 0.00290356/step Wall: 995.772, 0.00290356/step, 0.138306 hours remaining, 206.644531 MB of memory in use. ENERGY: 328520 711.5083 1977.5066 1978.9681 114.9891 -205811.2553 17286.5351 123.4466 0.0000 34477.3606 -149140.9409 301.0994 -183618.3015 -149032.8641 298.9552 -210.1240 -177.6871 557191.8745 12.2685 12.8585 PRESSURE: 328560 -270.742 362.987 -62.9494 312.878 256.117 -11.446 21.3647 -13.7795 -56.8885 GPRESSURE: 328560 -246.134 315.689 67.1658 282.494 308.244 19.6098 -6.8361 -15.4015 -34.857 PRESSAVG: 328560 -178.226 8.14346 -143.733 -40.1295 20.9232 27.8713 8.3262 -7.08407 91.5143 GPRESSAVG: 328560 -171.219 3.49146 -142.055 -39.6213 18.0793 22.8655 10.9801 1.77138 87.1225 TIMING: 328560 CPU: 995.889, 0.00293872/step Wall: 995.889, 0.00293872/step, 0.139948 hours remaining, 206.644531 MB of memory in use. ENERGY: 328560 774.6273 2042.6416 2001.6592 108.0373 -206196.3129 17821.1433 125.6727 0.0000 34101.1970 -149221.3344 297.8142 -183322.5314 -149124.8975 298.8388 -23.8379 9.0847 555563.4257 -21.9296 -22.0057 PRESSURE: 328600 -94.7161 -24.2529 -88.473 -1.081 310.258 140.509 -108.212 131.037 -258.125 GPRESSURE: 328600 -24.118 -86.416 -108.338 23.4393 347.201 168.689 -205.225 76.707 -266.487 PRESSAVG: 328600 -92.971 16.0068 -45.0429 -2.25559 116.563 16.3556 -10.0401 7.16609 -71 GPRESSAVG: 328600 -95.0709 28.9243 -56.2663 -9.92765 116.474 21.8686 -13.4856 1.78505 -69.7446 TIMING: 328600 CPU: 996.006, 0.0029323/step Wall: 996.006, 0.0029323/step, 0.13961 hours remaining, 206.644531 MB of memory in use. ENERGY: 328600 707.4924 2039.8526 1956.7754 123.3586 -205871.8327 17517.4338 117.2261 0.0000 34260.5107 -149149.1830 299.2056 -183409.6937 -149046.4348 298.0262 -14.1943 18.8652 555888.5264 -15.8026 -16.1137 PRESSURE: 328640 195.734 32.7906 62.6467 78.4161 -19.7151 205.227 -85.0015 297.083 58.8518 GPRESSURE: 328640 187.829 15.0735 3.63845 54.4303 30.7033 242.25 -21.954 202.437 104.037 PRESSAVG: 328640 -14.225 -13.2659 60.8473 32.4878 166.024 172.119 -43.4422 235.559 -104.458 GPRESSAVG: 328640 -16.6471 -16.9823 66.641 34.2884 166.824 165.187 -39.8252 237.15 -101.513 TIMING: 328640 CPU: 996.125, 0.00296044/step Wall: 996.125, 0.00296044/step, 0.140917 hours remaining, 206.644531 MB of memory in use. ENERGY: 328640 736.6608 2069.3255 1951.1620 103.5934 -206085.6917 17802.4355 112.4233 0.0000 34277.3981 -149032.6931 299.3530 -183310.0912 -148945.3328 299.2797 78.2902 107.5232 556013.5570 15.7801 16.2214 PRESSURE: 328680 114.211 11.0711 180.073 45.0628 -184.012 15.6947 6.25833 98.9097 207.927 GPRESSURE: 328680 156.021 2.61073 230.777 37.8711 -153.036 15.4565 -13.8622 208.571 228.746 PRESSAVG: 328680 26.5234 34.9843 104.859 73.3505 -67.7768 100.752 -59.5469 196.513 70.1696 GPRESSAVG: 328680 25.8556 39.7578 97.9088 73.0269 -70.9613 102.769 -52.2539 203.827 73.8013 TIMING: 328680 CPU: 996.243, 0.00294467/step Wall: 996.243, 0.00294467/step, 0.140134 hours remaining, 206.644531 MB of memory in use. ENERGY: 328680 712.5881 2139.0703 1960.4603 112.2816 -206336.4001 18024.6131 111.4654 0.0000 34139.8486 -149136.0728 298.1518 -183275.9214 -149040.4488 300.0826 46.0420 77.2438 557088.6923 9.6387 9.5652 PRESSURE: 328720 6.1465 -73.8433 218.951 -134.833 -112.573 47.3095 35.004 108.069 -37.3564 GPRESSURE: 328720 27.7738 -83.9494 231.834 -115.91 -68.1634 21.4947 33.3402 121.753 -11.3042 PRESSAVG: 328720 123.95 -30.9839 119.88 -35.8869 -130.128 -22.1134 -65.9499 53.6448 34.1959 GPRESSAVG: 328720 127.876 -36.1929 120.304 -31.3732 -127.756 -19.7074 -67.582 46.2216 26.7811 TIMING: 328720 CPU: 996.359, 0.00290941/step Wall: 996.359, 0.00290941/step, 0.138423 hours remaining, 206.644531 MB of memory in use. ENERGY: 328720 734.5153 2012.3758 1977.9300 113.3476 -206030.7826 17782.7632 111.3459 0.0000 34116.8438 -149181.6610 297.9509 -183298.5048 -149083.4508 299.2951 -47.9278 -17.2313 557573.2340 9.3392 8.9669 PRESSURE: 328760 -230.588 78.2525 35.6925 -47.7729 -296.92 -162.315 -0.727759 -146 -76.7873 GPRESSURE: 328760 -182.576 109.159 47.0158 9.64334 -262.769 -157.351 -17.7595 -176.791 -66.7261 PRESSAVG: 328760 -0.746651 52.795 115.735 -43.049 -84.9415 -64.8758 16.1005 -31.009 115.008 GPRESSAVG: 328760 -2.73451 48.9334 115.872 -47.5272 -89.5089 -59.4407 14.0598 -30.7362 120.773 TIMING: 328760 CPU: 996.475, 0.00289861/step Wall: 996.475, 0.0028986/step, 0.137877 hours remaining, 206.644531 MB of memory in use. ENERGY: 328760 748.9996 2085.2317 1986.4422 111.5684 -205943.4445 17660.3749 119.6962 0.0000 34172.4040 -149058.7275 298.4361 -183231.1316 -148961.7397 298.7897 -201.4320 -170.6901 557208.8319 9.7733 9.5097 PRESSURE: 328800 -14.6027 66.0402 -14.3504 -17.8745 93.0363 -59.2337 67.9233 -112.604 181.804 GPRESSURE: 328800 -26.9939 14.7996 -9.05834 14.5422 165.951 -87.2959 105.914 -92.9197 218.172 PRESSAVG: 328800 -27.9887 49.3637 45.2768 -50.3738 -94.4046 -82.5235 63.0457 -107.342 196.985 GPRESSAVG: 328800 -35.9737 61.3566 39.5376 -55.0923 -84.2179 -85.9196 57.4014 -109.692 196.484 TIMING: 328800 CPU: 996.591, 0.0029002/step Wall: 996.591, 0.0029002/step, 0.137921 hours remaining, 206.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 328800 738.7545 2086.8320 1986.1187 116.0514 -205957.4631 17696.0293 110.7977 0.0000 34153.9653 -149068.9143 298.2751 -183222.8796 -148977.9846 298.7100 86.7460 119.0428 556251.5705 24.8640 25.4307 PRESSURE: 328840 -151.89 -19.5311 -154.044 -76.4108 60.7592 -6.69133 -80.5324 -30.7902 197.057 GPRESSURE: 328840 -126.635 -95.8555 -275.595 -164.582 91.6838 -147.697 23.6789 31.3736 224.708 PRESSAVG: 328840 -180.801 -10.0465 -104.609 -91.0222 55.9431 -103.739 -24.4295 -140.675 109.542 GPRESSAVG: 328840 -174.028 -26.9542 -99.3667 -88.0922 53.4723 -110.266 -20.2268 -129.476 105.691 TIMING: 328840 CPU: 996.709, 0.00294459/step Wall: 996.709, 0.00294459/step, 0.139999 hours remaining, 206.644531 MB of memory in use. ENERGY: 328840 760.4893 2085.8610 1955.6875 111.1846 -206092.1425 17785.7288 113.6275 0.0000 34286.9095 -148992.6543 299.4361 -183279.5638 -148892.2635 299.4010 35.3087 63.2524 556015.9420 -5.1052 -4.9547 PRESSURE: 328880 -29.1894 210.069 -125.97 205.81 -77.9862 71.2057 -50.1171 71.0105 -61.7099 GPRESSURE: 328880 -8.11217 183.577 -122.362 225.958 -23.706 104.063 55.4601 20.4128 -35.934 PRESSAVG: 328880 -126.147 -20.7963 -142.003 -52.7024 13.8472 -47.9405 -64.8238 -35.4532 128.167 GPRESSAVG: 328880 -129.508 -15.3427 -142.318 -46.4423 8.97347 -38.6855 -62.9162 -48.1485 136.121 TIMING: 328880 CPU: 996.827, 0.00294794/step Wall: 996.827, 0.00294794/step, 0.140125 hours remaining, 206.644531 MB of memory in use. ENERGY: 328880 690.5467 2140.6003 1950.9462 115.8763 -205724.3275 17531.4188 109.9560 0.0000 34192.4133 -148992.5698 298.6108 -183184.9831 -148898.0661 299.1893 -56.2952 -22.5841 556157.1188 5.2892 5.1955 PRESSURE: 328920 -137.103 184.795 15.1189 214.618 -141.395 -102.008 47.9503 -189.434 -277.069 GPRESSURE: 328920 -90.2279 102.079 41.8077 243.065 -81.9752 -98.9057 50.101 -201.027 -290.909 PRESSAVG: 328920 1.67256 141.893 -42.5253 152.237 107.338 23.9432 19.4664 -36.5864 -113.827 GPRESSAVG: 328920 7.67463 146.567 -41.9009 155.583 108.088 23.3318 9.81283 -42.6494 -119.375 TIMING: 328920 CPU: 996.944, 0.00293596/step Wall: 996.944, 0.00293596/step, 0.139523 hours remaining, 206.644531 MB of memory in use. ENERGY: 328920 747.0057 2102.2270 1993.3331 109.5481 -205694.4740 17526.6016 112.7493 0.0000 34081.1603 -149021.8488 297.6392 -183103.0091 -148925.4458 297.9923 -185.1890 -154.3708 556728.4327 -1.6057 -1.2041 PRESSURE: 328960 56.1498 141.017 -179.88 217.235 175.49 23.8442 -152.633 -70.1366 -375.882 GPRESSURE: 328960 69.6697 143.175 -166.73 235.552 226.618 -55.836 -118.543 -104.144 -340.825 PRESSAVG: 328960 91.35 103.796 -162.457 156.8 59.6054 -0.517436 -152.871 -97.0347 -186.326 GPRESSAVG: 328960 90.3225 103.055 -157.353 149.638 59.9586 -9.73512 -142.273 -87.4312 -184.502 TIMING: 328960 CPU: 997.062, 0.00293889/step Wall: 997.062, 0.00293889/step, 0.13963 hours remaining, 206.644531 MB of memory in use. ENERGY: 328960 752.3300 2066.2689 1959.5605 107.7368 -206028.8631 17725.6544 116.0855 0.0000 34191.6900 -149109.5369 298.6045 -183301.2270 -149017.9319 299.1513 -48.0808 -14.8459 556087.9723 -11.7903 -11.4068 WRITING VELOCITIES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 329000 WRITING COORDINATES TO RESTART FILE AT STEP 329000 FINISHED WRITING RESTART COORDINATES PRESSURE: 329000 -33.658 -95.979 82.0607 -37.9162 -286.695 47.0393 69.4441 55.437 -106.846 GPRESSURE: 329000 -32.127 -176.563 54.2422 24.6936 -240.302 64.3825 21.2796 88.0554 -45.5401 PRESSAVG: 329000 91.3374 61.4119 26.7177 135.382 -12.5943 75.9127 34.8141 37.5855 -189.383 GPRESSAVG: 329000 94.4022 58.973 20.0108 139.178 -12.8586 75.5298 31.887 38.9501 -191.127 TIMING: 329000 CPU: 997.396, 0.00836278/step Wall: 997.396, 0.00836277/step, 0.397232 hours remaining, 206.644531 MB of memory in use. ENERGY: 329000 737.0391 2034.8053 1980.4005 122.8537 -206040.8826 17667.5273 123.8368 0.0000 34241.4224 -149132.9975 299.0389 -183374.4199 -149027.6842 298.9355 -142.3997 -105.9896 556905.8453 -36.8799 -36.5277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 329000 PRESSURE: 329040 23.6147 0.0241029 -43.2572 35.7012 102.67 66.6724 -58.9681 134.435 -334.117 GPRESSURE: 329040 70.5221 -54.1023 -113.623 64.8591 135.356 67.7672 -33.2967 113.393 -308.628 PRESSAVG: 329040 75.9426 3.35431 -75.2296 56.8863 142.241 10.0663 -85.3096 58.3063 -104.947 GPRESSAVG: 329040 77.9545 8.3733 -74.9424 55.0816 141.7 20.8213 -80.3739 55.7751 -104.779 TIMING: 329040 CPU: 997.556, 0.00400524/step Wall: 997.556, 0.00400524/step, 0.190204 hours remaining, 206.644531 MB of memory in use. ENERGY: 329040 722.0821 2046.2245 1972.4464 121.9807 -206275.7118 17871.2053 115.2671 0.0000 34277.7840 -149148.7216 299.3564 -183426.5056 -149046.4826 298.7840 -69.2774 -34.2498 556291.8111 37.7456 38.2918 PRESSURE: 329080 -17.6419 -168.244 132.689 -178.287 314.142 -58.201 75.6211 -29.4055 -364.107 GPRESSURE: 329080 10.086 -139.625 134.576 -133.536 349.302 -29.6573 65.4443 -63.5211 -329.653 PRESSAVG: 329080 74.1465 -88.8601 89.2927 -76.7758 198.595 0.0403996 48.5464 40.1465 -238.625 GPRESSAVG: 329080 72.7107 -90.7844 91.8913 -83.4148 199.313 -2.88699 45.7737 39.4031 -238.414 TIMING: 329080 CPU: 997.673, 0.00292905/step Wall: 997.673, 0.00292905/step, 0.139065 hours remaining, 206.644531 MB of memory in use. ENERGY: 329080 756.0106 2087.8528 1986.2253 136.9910 -206126.7636 17800.5997 113.2628 0.0000 34134.0438 -149111.7777 298.1011 -183245.8215 -149013.2393 298.4677 -22.5358 9.9119 556510.3151 11.3722 11.2032 PRESSURE: 329120 66.5297 304.13 305.664 244.713 45.8425 51.8391 213.787 1.75662 -219.654 GPRESSURE: 329120 93.0519 265.315 244.194 227.263 75.6496 48.6907 214.629 66.5309 -178.588 PRESSAVG: 329120 72.1173 56.8763 162.838 25.1243 99.1209 18.9959 101.44 6.66405 -70.3918 GPRESSAVG: 329120 67.861 45.0704 154.48 33.1359 101.129 16.9011 99.3629 17.8799 -69.3386 TIMING: 329120 CPU: 997.791, 0.00294437/step Wall: 997.791, 0.00294436/step, 0.139759 hours remaining, 206.644531 MB of memory in use. ENERGY: 329120 718.7812 2128.3329 1996.2949 111.2537 -206031.6725 17630.8302 116.7178 0.0000 34181.9614 -149147.5004 298.5196 -183329.4617 -149058.3478 298.8403 -35.7606 -3.2956 555746.0741 33.6154 33.2173 PRESSURE: 329160 4.88216 24.7971 -43.2769 -49.6654 -41.5305 107.83 -166.125 102.013 36.7315 GPRESSURE: 329160 2.77608 49.2134 -71.834 -62.5794 34.2536 189.966 -216.154 -15.8541 69.2616 PRESSAVG: 329160 168.294 78.6861 102.628 8.10246 -48.008 134.295 -12.2451 103.426 -159.236 GPRESSAVG: 329160 166.529 88.5769 118.781 9.61123 -43.0317 131.576 -4.28723 90.2685 -162.642 TIMING: 329160 CPU: 997.908, 0.00292991/step Wall: 997.908, 0.00292991/step, 0.13904 hours remaining, 206.644531 MB of memory in use. ENERGY: 329160 698.4621 2094.8129 1949.5768 111.7145 -206177.7740 17704.7672 118.0650 0.0000 34313.9605 -149186.4151 299.6724 -183500.3756 -149086.4108 299.3592 0.0277 35.4304 556034.6362 -12.9833 -13.0481 PRESSURE: 329200 -116.612 26.1265 234.356 -53.8349 129.471 6.103 13.617 -68.7568 -308.815 GPRESSURE: 329200 -124.084 54.6938 236.416 -24.7989 211.488 98.3611 -14.0753 35.9073 -290.999 PRESSAVG: 329200 -12.1213 105.388 177.028 21.4251 -35.9523 -15.7977 2.43276 -50.5337 0.434295 GPRESSAVG: 329200 -13.8227 102.476 165.661 21.1072 -40.0044 -20.9661 -8.03118 -32.3635 6.56935 TIMING: 329200 CPU: 998.025, 0.00292428/step Wall: 998.025, 0.00292428/step, 0.138741 hours remaining, 206.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 329200 717.6515 2085.8636 1965.5451 106.9295 -205692.3657 17584.0504 118.1820 0.0000 33993.9889 -149120.1546 296.8780 -183114.1435 -149028.8669 298.1063 -98.6520 -67.8653 556900.1006 -15.8797 -15.7526 PRESSURE: 329240 68.4236 134.204 -14.7193 51.879 -167.237 3.84683 -144.904 -114.778 -140.249 GPRESSURE: 329240 74.367 79.8553 35.5661 -4.40785 -116.903 37.1651 -185.902 -119.891 -88.4344 PRESSAVG: 329240 72.755 42.5107 114.646 -33.6151 113.701 155.405 -53.6442 49.8332 -112.304 GPRESSAVG: 329240 81.8585 42.5446 123.84 -44.5285 112.059 164.999 -49.9136 34.7839 -119.259 TIMING: 329240 CPU: 998.144, 0.00295309/step Wall: 998.144, 0.00295309/step, 0.140075 hours remaining, 206.644531 MB of memory in use. ENERGY: 329240 760.0549 2120.1544 1998.2766 118.8849 -206293.3063 17880.7298 114.4160 0.0000 34138.0797 -149162.7101 298.1363 -183300.7898 -149066.4289 298.2434 -79.6875 -43.6569 556095.2314 24.7172 24.8863 PRESSURE: 329280 -53.7709 125.387 -24.665 80.868 -1.9481 -58.8415 -85.2795 -204.817 -28.6485 GPRESSURE: 329280 -29.6305 148.826 -13.2427 84.4134 28.2903 -71.6434 -122.858 -174.321 19.2719 PRESSAVG: 329280 87.3087 105.275 64.2065 36.9409 103.487 97.9061 -20.5171 -36.4404 -64.0881 GPRESSAVG: 329280 85.5844 108.061 60.2614 46.6823 102.946 95.3308 -21.5884 -38.4445 -62.2538 TIMING: 329280 CPU: 998.26, 0.00292332/step Wall: 998.26, 0.00292332/step, 0.138631 hours remaining, 206.644531 MB of memory in use. ENERGY: 329280 689.0257 2034.3228 1946.7558 102.7543 -206273.1369 17764.0790 118.4099 0.0000 34435.4972 -149182.2923 300.7338 -183617.7895 -149079.3533 299.0321 -28.1225 5.9772 556828.9226 42.2358 42.0921 PRESSURE: 329320 14.2576 20.9841 188.217 38.9021 43.5867 165.101 157.042 57.831 -19.7971 GPRESSURE: 329320 12.6601 1.00094 162.692 76.2176 92.7018 139.083 158.912 73.329 35.525 PRESSAVG: 329320 -75.5919 -18.8674 41.0225 -28.3467 1.65675 45.649 1.42453 -81.0803 25.1031 GPRESSAVG: 329320 -77.7474 -17.3577 45.4636 -31.4125 6.71915 53.5077 -1.94348 -82.9594 22.402 TIMING: 329320 CPU: 998.376, 0.00288153/step Wall: 998.376, 0.00288153/step, 0.136617 hours remaining, 206.644531 MB of memory in use. ENERGY: 329320 770.3966 2103.4096 1965.1334 102.7371 -206290.7880 17865.7317 126.6612 0.0000 34244.4141 -149112.3043 299.0650 -183356.7184 -149020.1424 298.9325 12.6824 46.9623 557163.6931 -16.2774 -16.2088 PRESSURE: 329360 54.904 83.7219 173.499 141.951 81.8017 44.1397 173.412 -37.1555 -73.2808 GPRESSURE: 329360 100.746 143.663 118.033 134.42 107.048 56.0998 163.751 67.5911 -51.1209 PRESSAVG: 329360 -18.3458 141.287 38.0578 192.068 62.1305 142.738 23.2036 44.2811 34.6342 GPRESSAVG: 329360 -16.3967 135.496 33.4257 194.955 60.8828 132.422 29.47 59.0194 33.9862 TIMING: 329360 CPU: 998.493, 0.00292788/step Wall: 998.493, 0.00292788/step, 0.138781 hours remaining, 206.644531 MB of memory in use. ENERGY: 329360 701.8954 2077.0400 1961.2528 120.5018 -206264.8607 17746.3023 119.2682 0.0000 34354.7252 -149183.8749 300.0284 -183538.6002 -149079.0337 298.7027 21.1416 52.2244 557489.1773 26.1396 26.1574 PRESSURE: 329400 -304.336 -21.9457 41.0327 46.5284 -166.911 -116.344 55.1826 -161.023 -89.0162 GPRESSURE: 329400 -264.979 -70.2469 55.9439 34.6691 -133.547 -72.2101 134.238 -181.152 -60.8815 PRESSAVG: 329400 77.4107 40.5224 98.3055 98.0312 -75.937 -86.985 104.114 -159.09 -42.1729 GPRESSAVG: 329400 74.1235 37.8218 98.5414 100.1 -79.5266 -83.8662 102.498 -161.807 -36.0083 TIMING: 329400 CPU: 998.61, 0.00293387/step Wall: 998.61, 0.00293387/step, 0.139033 hours remaining, 206.644531 MB of memory in use. ENERGY: 329400 700.6102 2042.4966 1966.9087 109.7160 -205966.6873 17727.5285 121.0643 0.0000 34080.9152 -149217.4477 297.6371 -183298.3629 -149117.6612 298.0394 -186.7546 -153.1357 558430.8092 -13.5664 -13.8038 PRESSURE: 329440 82.3809 43.784 205.33 84.1655 -160.14 -119.621 255.112 -39.9884 165.378 GPRESSURE: 329440 156.717 143.654 127.699 -1.82292 -145.001 -145.373 288.508 32.7534 175.384 PRESSAVG: 329440 -94.0778 -38.7879 145.295 21.3728 -33.718 64.7447 185.033 89.005 114.921 GPRESSAVG: 329440 -92.8965 -41.7558 141.156 20.4074 -34.6465 55.9757 181.036 93.0719 115.69 TIMING: 329440 CPU: 998.727, 0.00292914/step Wall: 998.727, 0.00292914/step, 0.138776 hours remaining, 206.644531 MB of memory in use. ENERGY: 329440 695.0985 2063.9324 1960.2644 118.2396 -206198.3992 17917.8821 119.5364 0.0000 34145.8866 -149177.5592 298.2045 -183323.4458 -149080.9987 297.0733 29.2064 62.3668 556984.5296 -4.2916 -3.9510 PRESSURE: 329480 110.46 -29.2824 -102.478 -31.8138 -241.684 -45.06 -79.4059 35.4936 245.379 GPRESSURE: 329480 95.3423 56.173 -72.9786 -98.2137 -90.0589 29.6871 -5.12997 49.2211 219.422 PRESSAVG: 329480 32.7229 -65.1278 98.3806 -52.123 -121.369 -80.4232 142.42 -9.03732 98.5303 GPRESSAVG: 329480 34.9789 -60.9395 101.216 -54.1922 -119.041 -68.994 149.885 -10.5888 95.5183 TIMING: 329480 CPU: 998.844, 0.00292085/step Wall: 998.844, 0.00292085/step, 0.138351 hours remaining, 206.644531 MB of memory in use. ENERGY: 329480 713.8232 2035.7935 1975.5094 133.0865 -205988.8645 17745.6736 115.3293 0.0000 34117.6519 -149151.9971 297.9579 -183269.6490 -149052.4087 298.3439 38.0521 74.9017 556678.8758 3.2947 3.8188 PRESSURE: 329520 -75.0651 45.4168 34.5504 -89.2448 -167.197 17.5938 20.5346 123.162 -285.048 GPRESSURE: 329520 -49.7677 74.7207 46.7956 -112.2 -130.545 18.6819 21.5219 80.6487 -242.182 PRESSAVG: 329520 19.8123 49.5715 27.4115 -19.4306 -51.5233 -99.1167 14.208 1.65021 4.39628 GPRESSAVG: 329520 23.4187 54.1906 32.5595 -29.0476 -51.1893 -104.293 4.41722 -1.58132 0.803719 TIMING: 329520 CPU: 998.962, 0.002946/step Wall: 998.962, 0.002946/step, 0.139509 hours remaining, 206.644531 MB of memory in use. ENERGY: 329520 693.2816 2097.7485 1963.6970 119.1837 -205875.3962 17597.3730 115.3129 0.0000 34099.5864 -149189.2129 297.8002 -183288.7994 -149088.4421 297.7986 -175.7700 -140.8317 558142.9625 -9.1049 -8.9890 PRESSURE: 329560 -163.021 -2.95333 46.0464 -151.861 -78.2846 159.371 -34.4596 170.895 63.9656 GPRESSURE: 329560 -120.217 -1.87556 103.543 -245.627 -93.2699 132.708 -34.3924 183.075 131.53 PRESSAVG: 329560 61.5709 62.227 9.99817 -85.9387 -82.0391 -12.5472 -37.8633 43.9068 16.6732 GPRESSAVG: 329560 55.7628 61.8896 4.68783 -85.0463 -81.1714 -5.9043 -29.4316 32.2634 21.8294 TIMING: 329560 CPU: 999.078, 0.00290708/step Wall: 999.078, 0.00290708/step, 0.137634 hours remaining, 206.644531 MB of memory in use. ENERGY: 329560 705.3292 2046.7347 1964.7721 120.3538 -205968.7146 17722.7933 121.1471 0.0000 34214.7677 -149072.8168 298.8061 -183287.5845 -148968.1711 297.9047 -59.1133 -27.3189 557973.0051 -1.2650 -1.1931 PRESSURE: 329600 125.241 -54.6132 74.4597 -163.475 269.266 -58.6952 -85.6744 -69.1684 78.6861 GPRESSURE: 329600 158.675 -110.572 14.2759 -235.366 288.813 -53.8874 -90.4968 -54.1718 129.396 PRESSAVG: 329600 1.42495 29.8788 58.6823 -97.8026 -53.4443 49.5175 -66.8189 56.9645 36.0005 GPRESSAVG: 329600 4.42383 26.2195 57.6283 -93.4489 -53.3734 42.8718 -74.1913 64.7956 32.0629 TIMING: 329600 CPU: 999.194, 0.00288918/step Wall: 999.194, 0.00288918/step, 0.136754 hours remaining, 206.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 329600 741.9815 2035.5850 1976.3221 110.1028 -206225.0374 17938.1604 119.6391 0.0000 34307.3544 -148995.8921 299.6147 -183303.2464 -148906.9470 299.2748 157.7313 192.2948 556580.5240 -5.3396 -5.6289 PRESSURE: 329640 318.508 188.197 78.3931 121.552 -1.55356 -73.9018 -135.971 -92.7733 -238.146 GPRESSURE: 329640 335.108 148.615 45.2571 114.692 80.7709 -74.4371 -142.705 -75.9619 -225.221 PRESSAVG: 329640 120.828 51.2864 187.9 -43.3271 60.0425 65.5981 8.74046 33.1785 -114.161 GPRESSAVG: 329640 120.427 51.6703 186.765 -37.907 59.6862 68.4357 9.438 33.231 -112.609 TIMING: 329640 CPU: 999.31, 0.00289428/step Wall: 999.31, 0.00289428/step, 0.136964 hours remaining, 206.644531 MB of memory in use. ENERGY: 329640 718.4898 1998.5563 2000.4998 121.8884 -206035.6524 17854.0644 122.9088 0.0000 34097.7889 -149121.4560 297.7845 -183219.2449 -149033.6646 298.5415 26.2694 63.5528 556442.1874 22.2366 22.5014 PRESSURE: 329680 72.3443 -138.757 16.573 -64.898 -106.543 189.254 -121.036 155.783 62.8338 GPRESSURE: 329680 126.825 -51.293 -32.5263 -99.6242 -42.8699 171.754 -79.532 78.2234 40.7609 PRESSAVG: 329680 162.71 -11.6198 102.447 -9.73309 51.6798 9.03361 -86.2317 1.15208 -154.003 GPRESSAVG: 329680 161.852 -3.528 96.1612 -22.2147 50.6021 7.9862 -84.7619 -3.8997 -152.272 TIMING: 329680 CPU: 999.426, 0.00291731/step Wall: 999.426, 0.00291731/step, 0.138021 hours remaining, 206.644531 MB of memory in use. ENERGY: 329680 722.9595 2039.0373 1982.5907 116.2600 -206196.7841 17916.1548 120.3492 0.0000 34231.9056 -149067.5270 298.9557 -183299.4327 -148974.6996 298.7969 9.5449 41.5721 557017.5476 20.1290 20.0609 PRESSURE: 329720 123.887 -15.7576 80.2183 174.941 -258.956 -168.141 -36.3283 -173.464 -268.098 GPRESSURE: 329720 162.704 9.01787 83.4193 208.803 -239.441 -179.694 -29.3654 -81.9545 -223.866 PRESSAVG: 329720 40.3111 -90.3862 85.7464 48.9791 -120.546 -15.9645 -26.0303 -53.3214 28.5954 GPRESSAVG: 329720 36.6458 -97.0873 96.3857 59.1009 -113.842 -19.1706 -22.67 -49.8711 26.9511 TIMING: 329720 CPU: 999.542, 0.00289923/step Wall: 999.542, 0.00289923/step, 0.137133 hours remaining, 206.644531 MB of memory in use. ENERGY: 329720 751.1386 2056.9990 1961.1550 123.6571 -206080.9553 17808.2497 119.3774 0.0000 34236.8003 -149023.5781 298.9985 -183260.3784 -148934.4250 298.5410 -134.3888 -100.2009 557496.2092 -17.2132 -16.7484 PRESSURE: 329760 -82.6323 -77.681 135.226 98.384 -303.357 -103.46 116.965 18.1818 35.2961 GPRESSURE: 329760 -55.1366 19.9624 80.1041 39.7688 -185.538 -89.0552 83.6261 21.7033 -1.60815 PRESSAVG: 329760 68.2609 -140.95 109.516 56.8877 -76.5281 -110.796 19.1416 -46.7432 42.4782 GPRESSAVG: 329760 74.781 -139.626 107.193 53.9914 -82.7554 -106.391 13.0231 -47.7915 41.6234 TIMING: 329760 CPU: 999.659, 0.00291886/step Wall: 999.659, 0.00291886/step, 0.13803 hours remaining, 206.644531 MB of memory in use. ENERGY: 329760 713.6770 2076.0222 1966.5826 115.5704 -205596.7823 17636.6098 129.8629 0.0000 33976.1219 -148982.3354 296.7219 -182958.4573 -148889.2055 299.0639 -116.8978 -80.7609 557845.0582 11.4036 11.2164 PRESSURE: 329800 -51.3839 -80.0347 -23.3088 23.8008 -130.487 -168.59 55.2365 13.2597 46.6141 GPRESSURE: 329800 -40.662 -116.312 80.8116 17.0174 -115.637 -215.948 -4.784 22.3576 113.624 PRESSAVG: 329800 -6.63599 -127.235 -75.1498 7.48519 -173.687 -73.8264 -29.8204 85.9416 137.849 GPRESSAVG: 329800 -8.03433 -131.462 -72.1411 10.8714 -174.011 -68.9831 -34.9041 82.9644 139.945 TIMING: 329800 CPU: 999.778, 0.00296995/step Wall: 999.778, 0.00296995/step, 0.140413 hours remaining, 206.644531 MB of memory in use. ENERGY: 329800 675.4316 2071.7017 1971.4575 126.6992 -205792.7500 17679.7298 126.0373 0.0000 34084.9450 -149056.7479 297.6723 -183141.6929 -148958.2796 298.2954 -45.0854 -14.2249 557784.6166 -14.1581 -14.0336 PRESSURE: 329840 -310.633 -70.7117 23.4835 -29.6974 -277.212 -176.462 90.4635 -13.8827 -110.609 GPRESSURE: 329840 -253.009 -81.5419 39.6711 -78.6015 -227.348 -138.596 48.1758 -60.4915 -108.898 PRESSAVG: 329840 18.5347 15.0186 -98.8292 95.4073 -152.984 -222.663 -23.9518 -28.1395 213.875 GPRESSAVG: 329840 20.9621 7.95137 -102.401 98.3247 -153.92 -228.765 -23.2992 -24.9041 212.009 TIMING: 329840 CPU: 999.896, 0.00295439/step Wall: 999.896, 0.00295439/step, 0.139644 hours remaining, 206.644531 MB of memory in use. ENERGY: 329840 768.1789 2049.9426 1963.3173 126.6571 -205991.7040 17616.1369 116.9469 0.0000 34285.6205 -149064.9036 299.4249 -183350.5241 -148965.3042 298.7561 -232.8178 -196.4183 557931.0662 26.4751 26.3504 PRESSURE: 329880 -37.3858 189.516 65.3802 176.638 -12.8414 -17.7936 81.4315 56.223 39.4371 GPRESSURE: 329880 -7.78934 183.191 3.06371 143.984 6.96363 -9.28682 94.4224 75.6909 95.0485 PRESSAVG: 329880 18.6383 65.7753 -37.1485 63.7462 -33.9849 -76.1929 5.42337 29.987 28.5242 GPRESSAVG: 329880 19.3477 74.1796 -43.7567 55.4342 -32.4443 -72.1473 12.0244 32.5954 27.3346 TIMING: 329880 CPU: 1000.01, 0.00290776/step Wall: 1000.01, 0.00290776/step, 0.137408 hours remaining, 206.644531 MB of memory in use. ENERGY: 329880 694.5947 2028.7870 1977.5014 109.0998 -205960.8744 17744.9931 108.1077 0.0000 34252.5185 -149045.2723 299.1358 -183297.7908 -148949.8491 298.6873 -3.5967 31.4076 557481.0428 4.3926 4.7460 PRESSURE: 329920 -4.1437 63.3258 -70.8447 85.6771 -318.802 -46.7187 -158.566 -65.7555 -79.594 GPRESSURE: 329920 -61.0388 19.4736 -74.1798 134.979 -242.995 34.1508 -90.7888 -105.195 -2.49984 PRESSAVG: 329920 -24.2842 78.1551 72.3561 92.9169 -65.3643 -15.8077 29.7561 5.58316 148.26 GPRESSAVG: 329920 -32.157 82.7879 77.349 91.111 -65.8081 -13.9478 36.4248 7.12906 155.065 TIMING: 329920 CPU: 1000.13, 0.0029166/step Wall: 1000.13, 0.0029166/step, 0.137793 hours remaining, 206.644531 MB of memory in use. ENERGY: 329920 754.1512 2085.4703 1979.8368 109.4355 -206181.2936 17672.5827 118.6848 0.0000 34532.8121 -148928.3202 301.5836 -183461.1323 -148827.7167 300.4734 -134.1800 -102.1780 557566.4484 19.5372 19.0333 PRESSURE: 329960 226.894 -0.568101 -50.0382 -70.8442 -170.388 142.464 -137.426 126.281 -101.83 GPRESSURE: 329960 141.695 -82.7966 -79.2272 -32.2361 -79.1514 100.455 -109.947 97.3525 -7.16386 PRESSAVG: 329960 -19.9787 -21.5586 27.2668 -45.0729 -78.7888 36.6035 -69.0997 10.1753 15.0713 GPRESSAVG: 329960 -16.2155 -27.3507 33.9449 -40.7568 -74.6236 31.6345 -71.8234 5.8123 8.37871 TIMING: 329960 CPU: 1000.25, 0.00293359/step Wall: 1000.25, 0.00293359/step, 0.138563 hours remaining, 206.644531 MB of memory in use. ENERGY: 329960 709.7962 2044.1436 1974.3539 109.8426 -205754.1060 17675.0443 110.2646 0.0000 34075.9365 -149054.7242 297.5936 -183130.6607 -148961.5686 299.1526 -15.1080 18.4599 557825.7514 -27.8987 -27.4868 PRESSURE: 330000 -114.538 -85.7375 75.9201 -138.409 -203.992 157.163 25.2862 184.049 -185.526 GPRESSURE: 330000 -93.6187 -124.426 69.3727 -150.311 -142.251 143.056 4.97733 133.256 -174.321 PRESSAVG: 330000 101.114 41.1801 -21.837 -20.4633 -107.714 21.7411 -79.3398 24.9261 24.4029 GPRESSAVG: 330000 98.6232 55.8586 -23.7717 -21.3181 -106.309 16.6712 -75.8643 24.0944 25.5957 TIMING: 330000 CPU: 1000.37, 0.00298845/step Wall: 1000.37, 0.00298845/step, 0.141121 hours remaining, 206.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330000 704.4450 2084.5474 1991.6469 109.6748 -206064.8013 17700.5234 109.5778 0.0000 34267.1198 -149097.2662 299.2633 -183364.3860 -149000.7659 298.3971 -168.0186 -136.7302 558028.0188 5.9344 5.9699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 330040 107.595 -99.3074 -145.589 -129.213 -195.509 116.489 -163.349 131.357 -122.683 GPRESSURE: 330040 74.6963 -139.16 -59.6036 -96.918 -93.9041 77.8332 -224.651 103.082 -87.9551 PRESSAVG: 330040 -62.4874 -9.61132 -25.6577 -49.0204 -34.4387 51.8368 -70.6594 86.9182 -72.6464 GPRESSAVG: 330040 -64.0241 -20.0603 -30.4594 -54.6013 -35.9675 56.5578 -73.2872 98.6977 -69.9753 TIMING: 330040 CPU: 1000.56, 0.00482464/step Wall: 1000.56, 0.00482464/step, 0.227777 hours remaining, 206.769531 MB of memory in use. ENERGY: 330040 729.6296 2027.1313 1976.1644 120.9541 -205748.1861 17631.5114 111.6382 0.0000 34085.3852 -149065.7718 297.6761 -183151.1570 -148956.8539 298.5804 -70.1989 -35.7210 558280.2207 -56.5242 -56.6556 PRESSURE: 330080 -144.136 -34.6786 -10.7386 -51.1443 157.053 23.4949 25.8946 -67.3566 266.439 GPRESSURE: 330080 -156.112 -52.7302 -18.1909 -9.42389 234.955 135.089 -2.61556 -129.398 298.065 PRESSAVG: 330080 -117.574 -33.4387 84.8922 -56.7303 96.6514 3.52983 94.364 -29.9214 44.7191 GPRESSAVG: 330080 -115.873 -32.7129 90.4964 -51.0377 95.9474 6.00882 89.7688 -50.4945 42.2943 TIMING: 330080 CPU: 1000.68, 0.00291562/step Wall: 1000.68, 0.00291562/step, 0.137617 hours remaining, 206.769531 MB of memory in use. ENERGY: 330080 725.1590 2076.3179 1975.8468 111.0782 -205909.9399 17756.4676 117.8322 0.0000 34095.0416 -149052.1968 297.7605 -183147.2384 -148959.7163 298.1632 93.1186 125.6362 557528.1230 7.9323 7.4562 PRESSURE: 330120 -158.965 -42.878 -285.381 -37.9301 -185.502 51.4423 -204.028 -76.9374 -93.238 GPRESSURE: 330120 -97.3053 -104.823 -281.227 60.5061 -133.006 78.8586 -219.417 -86.0159 -99.6817 PRESSAVG: 330120 -57.1242 -11.244 -122.699 -18.7263 14.0823 6.38419 -63.9207 -115.305 68.4708 GPRESSAVG: 330120 -59.1337 -13.8789 -123.971 -18.1092 19.8044 11.5245 -67.6392 -100.972 64.4792 TIMING: 330120 CPU: 1000.79, 0.00293156/step Wall: 1000.79, 0.00293156/step, 0.138337 hours remaining, 206.769531 MB of memory in use. ENERGY: 330120 705.7640 2014.4887 1951.1556 115.4173 -205725.6914 17474.7992 122.8568 0.0000 34302.5127 -149038.6970 299.5724 -183341.2097 -148943.4470 297.9022 -145.9015 -109.9977 559115.7823 8.4763 8.3833 PRESSURE: 330160 -324.309 27.3411 -167.299 56.1077 134.19 16.6614 -35.5788 -50.9344 190.714 GPRESSURE: 330160 -270.451 -14.877 -110.297 72.8873 135.862 27.3161 -51.4254 -19.6327 232.559 PRESSAVG: 330160 -147.021 -41.3031 -212.69 -27.4933 24.4243 116.478 -98.8262 -6.92476 33.3858 GPRESSAVG: 330160 -143.728 -48.8473 -206.762 -27.7632 15.6233 111.966 -99.8879 -12.7167 37.5526 TIMING: 330160 CPU: 1000.91, 0.00290251/step Wall: 1000.91, 0.00290251/step, 0.136934 hours remaining, 206.769531 MB of memory in use. ENERGY: 330160 724.1322 2060.7604 1974.6684 112.5198 -205820.6814 17732.6079 112.1730 0.0000 34157.3471 -148946.4725 298.3046 -183103.8196 -148849.1781 299.0096 0.1982 32.6566 558444.9729 -29.7370 -30.1840 PRESSURE: 330200 -79.9581 -66.8775 25.2192 -11.4774 -31.6568 11.6848 27.1402 -27.7314 1.0846 GPRESSURE: 330200 -38.594 -118.641 50.9858 7.17931 24.3049 42.4818 32.1495 -26 8.25468 PRESSAVG: 330200 -8.51471 -153.131 -30.6448 -96.5777 2.79464 96.7531 38.8142 61.4595 -12.9305 GPRESSAVG: 330200 -9.93181 -142.598 -32.0861 -93.4794 7.87671 98.2022 40.99 73.9107 -17.6293 TIMING: 330200 CPU: 1001.03, 0.00291546/step Wall: 1001.03, 0.00291546/step, 0.137512 hours remaining, 206.769531 MB of memory in use. ENERGY: 330200 711.5803 2018.2642 1968.3928 114.3686 -205759.9684 17731.7681 109.0911 0.0000 34192.2349 -148914.2684 298.6093 -183106.5033 -148813.8604 298.6128 -36.8435 -2.0115 557954.5319 -6.2169 -6.5615 PRESSURE: 330240 -38.9437 -58.6232 -16.9235 4.50305 163.738 104.394 -83.5556 152.763 -103.518 GPRESSURE: 330240 -0.753312 -73.1554 79.8874 15.4181 198.324 39.5652 -103.828 206.276 -77.2001 PRESSAVG: 330240 -45.3563 -8.02674 99.8305 42.8882 73.8659 31.2063 49.0006 22.3946 -4.98133 GPRESSAVG: 330240 -44.0028 -8.11118 95.4599 42.0043 75.5157 19.9896 53.2515 17.1537 -7.50627 TIMING: 330240 CPU: 1001.14, 0.00292517/step Wall: 1001.14, 0.00292517/step, 0.137938 hours remaining, 206.769531 MB of memory in use. ENERGY: 330240 675.3212 2040.7582 1967.7703 121.6034 -205941.1440 17925.1946 109.7107 0.0000 34110.7041 -148990.0815 297.8973 -183100.7856 -148893.4386 298.4971 7.0922 40.1235 558399.7632 7.8427 8.0022 PRESSURE: 330280 230.331 -194.553 -60.284 -106.366 191.665 51.0915 -57.4845 151.231 -154.527 GPRESSURE: 330280 243.848 -257.555 13.9054 -80.6848 241.809 28.9839 -107.3 152.395 -119.503 PRESSAVG: 330280 123.013 -59.1955 58.1153 22.002 27.7979 18.4058 17.4117 108.715 -73.3884 GPRESSAVG: 330280 118.842 -58.3495 67.3933 16.1469 24.4015 35.5659 16.928 99.1199 -66.5454 TIMING: 330280 CPU: 1001.26, 0.00292686/step Wall: 1001.26, 0.00292686/step, 0.137985 hours remaining, 206.769531 MB of memory in use. ENERGY: 330280 723.3483 2118.6866 1951.2042 127.8724 -206157.3020 17946.8853 102.6015 0.0000 34227.1251 -148959.5786 298.9140 -183186.7037 -148859.6048 299.7028 89.1563 122.0515 556762.1411 25.8075 25.5662 PRESSURE: 330320 -167.046 -116.837 -66.4526 -63.8032 -236.445 20.1878 -90.203 110.417 -122.968 GPRESSURE: 330320 -57.6904 -94.4816 -74.3455 -147.686 -226.841 -82.2093 -97.9761 137.572 -127.34 PRESSAVG: 330320 55.152 -155.308 35.8196 -77.6584 -77.5374 -35.6456 29.3874 65.4651 -23.148 GPRESSAVG: 330320 64.1965 -152.996 21.983 -76.7763 -84.7537 -49.1586 36.6828 75.6251 -24.8331 TIMING: 330320 CPU: 1001.38, 0.00290374/step Wall: 1001.38, 0.00290374/step, 0.136863 hours remaining, 206.769531 MB of memory in use. ENERGY: 330320 739.3892 2047.0817 1973.4690 102.9189 -205695.2791 17486.7360 107.9024 0.0000 34326.2367 -148911.5453 299.7796 -183237.7820 -148811.8743 298.9558 -175.4862 -137.2903 557188.1468 -15.1778 -15.1301 PRESSURE: 330360 132.686 -146.285 -46.0395 -193.445 162.057 -37.2638 -47.2723 -6.43125 -112.001 GPRESSURE: 330360 197.988 -70.4102 -7.37813 -175.224 156.504 15.1411 -55.1903 -41.3272 -85.2745 PRESSAVG: 330360 37.4858 -52.8383 -21.0511 -59.6526 -82.5557 -9.80001 -36.3851 59.6579 74.0929 GPRESSAVG: 330360 33.1595 -59.4722 -12.2427 -57.4516 -76.1081 2.46508 -44.2241 46.377 71.4121 TIMING: 330360 CPU: 1001.49, 0.00290812/step Wall: 1001.49, 0.00290812/step, 0.137037 hours remaining, 206.769531 MB of memory in use. ENERGY: 330360 733.6305 2077.7203 1956.3823 103.5913 -205925.2238 17744.3217 111.2305 0.0000 34322.1069 -148876.2402 299.7435 -183198.3471 -148779.3387 299.8962 60.9140 89.7392 556920.0065 9.6743 9.4878 PRESSURE: 330400 335.805 114.119 -70.4412 42.8167 24.4484 -131.008 -33.8233 -85.614 255.788 GPRESSURE: 330400 379.197 210.285 -127.084 62.3687 64.5923 -203.918 -84.4753 -81.9731 285.15 PRESSAVG: 330400 81.7919 -43.8812 -83.9193 -97.608 -4.13408 -80.2162 -69.0938 -56.5271 -26.9965 GPRESSAVG: 330400 79.5471 -35.338 -84.3111 -94.7338 -5.95079 -96.4433 -63.9501 -45.6272 -21.8899 TIMING: 330400 CPU: 1001.61, 0.00291168/step Wall: 1001.61, 0.00291168/step, 0.137173 hours remaining, 206.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330400 676.4594 1982.7010 1993.7401 116.4040 -205894.0940 17897.3094 118.4966 0.0000 34266.3203 -148842.6632 299.2563 -183108.9835 -148743.5218 299.2882 205.3470 242.9798 556907.8910 16.8871 17.2355 PRESSURE: 330440 -297.467 -102.127 -115.477 -172.571 -136.765 -50.923 -33.9237 20.5265 -223.921 GPRESSURE: 330440 -269.657 -150.009 -96.7298 -130.33 -107.034 -138.278 -61.9224 8.57709 -181.562 PRESSAVG: 330440 -13.7061 71.5182 -170.104 -3.68588 -24.7902 -193.709 -95.3861 -132.868 -14.6716 GPRESSAVG: 330440 -7.65827 60.9481 -171.602 4.56234 -30.3919 -184.618 -93.5531 -138.198 -15.7222 TIMING: 330440 CPU: 1001.72, 0.00290953/step Wall: 1001.72, 0.00290952/step, 0.137039 hours remaining, 206.769531 MB of memory in use. ENERGY: 330440 747.9840 2074.8932 1937.0760 110.4127 -205761.2493 17610.9779 124.9321 0.0000 34343.3065 -148811.6667 299.9286 -183154.9733 -148716.2743 298.3813 -219.3843 -186.0843 556936.3400 -17.7226 -17.9241 PRESSURE: 330480 156.253 154.419 31.9093 81.0592 140.201 2.70741 95.7325 65.3809 -77.5672 GPRESSURE: 330480 240.934 124.019 58.5077 109.958 187.178 -21.6072 73.6678 -12.2295 -106.156 PRESSAVG: 330480 88.6612 17.5308 -142.678 -61.6832 29.9714 -2.47911 -69.3707 76.497 -164.623 GPRESSAVG: 330480 81.2975 22.6395 -139.936 -77.1251 30.4783 -1.93304 -78.4849 75.4045 -158.435 TIMING: 330480 CPU: 1001.84, 0.00288301/step Wall: 1001.84, 0.00288302/step, 0.135758 hours remaining, 206.769531 MB of memory in use. ENERGY: 330480 719.3894 2061.5283 1983.1589 123.0910 -206543.0004 18096.8642 111.7641 0.0000 34634.4398 -148812.7648 302.4712 -183447.2046 -148717.7562 300.4378 72.9621 107.3185 555693.4887 -15.3302 -15.5529 PRESSURE: 330520 -211.598 115.567 -17.5419 82.2573 -72.3689 55.8329 3.46637 126.471 -21.5432 GPRESSURE: 330520 -201.383 142.792 -61.1941 32.8382 -48.5528 -5.39531 -1.41724 108.988 55.3454 PRESSAVG: 330520 129.415 106.862 -0.685701 53.0771 -5.92698 -23.799 55.3942 26.1528 -88.4169 GPRESSAVG: 330520 132.786 108.458 -8.95504 47.6109 -3.10484 -28.2509 65.9808 31.3381 -94.5099 TIMING: 330520 CPU: 1001.96, 0.00290748/step Wall: 1001.96, 0.00290748/step, 0.136877 hours remaining, 206.769531 MB of memory in use. ENERGY: 330520 687.7331 2083.2785 1969.2457 107.9972 -205460.6432 17500.1702 121.9140 0.0000 34107.2817 -148883.0227 297.8674 -182990.3045 -148785.0757 300.2526 -101.8368 -64.8634 557010.4122 11.6903 11.7239 PRESSURE: 330560 -223.678 50.1812 -272.915 41.4179 92.8441 -136.436 -297.792 -38.2042 -194.124 GPRESSURE: 330560 -195.914 7.25065 -169.624 18.5545 91.6677 -168.901 -264.814 53.9894 -124.546 PRESSAVG: 330560 -230.511 64.8004 -85.6965 48.5976 190.364 -30.0008 -94.7397 61.1562 10.6035 GPRESSAVG: 330560 -235.625 61.7024 -87.3286 57.8086 193.945 -17.0652 -100.871 61.0816 12.7855 TIMING: 330560 CPU: 1002.07, 0.00294618/step Wall: 1002.07, 0.00294618/step, 0.138667 hours remaining, 206.769531 MB of memory in use. ENERGY: 330560 739.9206 2071.9820 1963.9127 113.7197 -206056.5300 17782.7896 125.8639 0.0000 34407.8368 -148850.5047 300.4922 -183258.3415 -148753.0863 300.0515 -108.3193 -76.2640 556323.4902 -9.8479 -9.6315 PRESSURE: 330600 -70.0627 -98.2434 -28.4582 -113.145 -138.741 -58.9488 -54.2221 46.9082 14.7948 GPRESSURE: 330600 -39.2059 -47.6085 -30.8867 -132.811 -170.596 -102.247 -99.1611 151.321 110.256 PRESSAVG: 330600 -44.0013 28.4852 -30.9188 15.0895 15.2593 -10.0426 -61.9838 90.2678 -62.3456 GPRESSAVG: 330600 -33.2732 29.4038 -28.4133 20.5926 11.5232 -21.4917 -66.3824 93.7871 -68.7672 TIMING: 330600 CPU: 1002.19, 0.00291041/step Wall: 1002.19, 0.00291041/step, 0.136951 hours remaining, 206.769531 MB of memory in use. ENERGY: 330600 749.1789 2037.0779 1961.2749 112.9442 -206059.2253 17726.3732 110.5469 0.0000 34490.5256 -148871.3037 301.2143 -183361.8293 -148768.9076 300.5259 -64.6696 -33.1822 556262.9879 -30.3626 -30.1724 PRESSURE: 330640 171.157 76.3385 -98.0759 67.397 64.4385 -127.51 -107.241 17.4229 383.934 GPRESSURE: 330640 181.332 93.3136 -55.3378 73.8936 126.922 -182.648 -102.207 33.6617 415.363 PRESSAVG: 330640 35.9677 73.3363 -73.686 59.4341 -88.4243 -74.7633 -89.8036 62.9482 117.716 GPRESSAVG: 330640 32.6527 67.5365 -81.4133 60.5647 -93.1846 -75.3654 -81.8723 62.628 124.956 TIMING: 330640 CPU: 1002.31, 0.00293519/step Wall: 1002.31, 0.00293519/step, 0.138084 hours remaining, 206.769531 MB of memory in use. ENERGY: 330640 732.8911 2028.8661 1964.3688 113.7996 -206355.1861 18124.5931 116.1958 0.0000 34507.5726 -148766.8990 301.3632 -183274.4716 -148676.3861 301.0350 206.5098 241.2055 555699.1236 21.7533 21.4746 PRESSURE: 330680 377.608 10.249 -19.7317 41.1705 106.559 -156.868 29.8461 -111.384 209.322 GPRESSURE: 330680 377.462 29.366 27.776 58.0706 163.71 -188.035 -22.0283 -83.8067 246.169 PRESSAVG: 330680 114.814 -24.4837 11.8407 -22.1942 -72.0665 -130.143 20.1224 -19.8018 77.9947 GPRESSAVG: 330680 112.609 -15.4318 19.7236 -31.895 -68.8052 -130.367 23.8447 -21.2237 77.638 TIMING: 330680 CPU: 1002.42, 0.00291816/step Wall: 1002.42, 0.00291816/step, 0.137251 hours remaining, 206.769531 MB of memory in use. ENERGY: 330680 743.6478 2044.3879 1960.2512 110.8131 -206106.6607 17948.7099 110.5860 0.0000 34355.9192 -148832.3455 300.0388 -183188.2647 -148737.9942 300.8322 231.1629 262.4470 555114.3389 40.2474 40.4807 PRESSURE: 330720 110.144 146.195 -160.507 170.952 -234.736 -2.54597 -20.1402 -0.773333 88.7984 GPRESSURE: 330720 175.491 141.883 -186.203 155.903 -234.91 -137.117 23.8026 16.7579 105.223 PRESSAVG: 330720 48.7064 -17.4162 -69.0457 9.00366 -79.2664 -147.587 16.9797 -140.931 32.7985 GPRESSAVG: 330720 45.8811 -20.0641 -72.2585 14.4257 -79.5566 -137.057 13.2786 -150.669 36.0551 TIMING: 330720 CPU: 1002.54, 0.00291397/step Wall: 1002.54, 0.00291397/step, 0.137021 hours remaining, 206.769531 MB of memory in use. ENERGY: 330720 730.8670 2018.5086 1988.1963 125.5078 -205785.9192 17714.5722 109.3555 0.0000 34319.5197 -148779.3922 299.7209 -183098.9119 -148678.5100 299.8956 -11.9313 15.2677 556233.5321 0.7461 0.7932 PRESSURE: 330760 122.019 -250.155 -92.4206 -188.57 23.4237 -94.5881 61.3614 -63.1654 17.0502 GPRESSURE: 330760 139.945 -300.543 -128.958 -73.3621 69.2118 -120.154 30.7927 -63.4554 49.3297 PRESSAVG: 330760 73.0125 27.9247 -188.311 70.0156 -139.229 -18.2994 -17.5161 -2.80957 -1.21921 GPRESSAVG: 330760 68.9859 21.8383 -186.535 69.5757 -137.053 -22.9109 -17.2086 5.57336 0.409188 TIMING: 330760 CPU: 1002.66, 0.00290067/step Wall: 1002.66, 0.00290067/step, 0.136364 hours remaining, 206.769531 MB of memory in use. ENERGY: 330760 693.7833 2098.3420 1972.3721 99.1870 -205802.1724 17759.3122 113.4029 0.0000 34221.3058 -148844.4671 298.8632 -183065.7729 -148751.5718 299.4283 54.1643 86.1623 556791.7006 -22.4786 -22.5527 PRESSURE: 330800 -67.1839 57.3334 -43.0303 130.524 -18.2142 -183.79 80.361 -253.477 205.608 GPRESSURE: 330800 -2.06328 -1.70555 -107.338 78.2442 11.597 -195.448 145.372 -192.546 217.463 PRESSAVG: 330800 39.6085 -162.452 -142.213 -89.3307 -19.6734 -172.375 -5.47667 -188.599 5.73835 GPRESSAVG: 330800 48.804 -158.932 -134.044 -89.2745 -19.5673 -176.266 -9.50359 -190.509 -4.05685 TIMING: 330800 CPU: 1002.77, 0.00290685/step Wall: 1002.77, 0.00290685/step, 0.136622 hours remaining, 206.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330800 729.1828 2057.2765 1987.0997 111.8893 -205849.0719 17808.4401 111.5670 0.0000 34206.4219 -148837.1946 298.7332 -183043.6165 -148743.1351 299.8693 40.0701 75.6655 557356.7343 8.5578 8.3933 PRESSURE: 330840 -19.1747 -18.4253 -31.2055 -19.522 190.084 22.7579 28.734 -62.5051 150.488 GPRESSURE: 330840 66.0099 -7.68283 -80.9293 -27.3931 197.97 -8.21436 -6.95327 -43.3925 160.17 PRESSAVG: 330840 -71.3338 -78.9354 -68.8208 -37.1191 -32.1731 4.92724 25.2002 -75.0814 151.328 GPRESSAVG: 330840 -74.3689 -72.6488 -75.2981 -38.0641 -28.4413 3.11633 27.8067 -74.7742 151.869 TIMING: 330840 CPU: 1002.89, 0.00293479/step Wall: 1002.89, 0.00293479/step, 0.137902 hours remaining, 206.769531 MB of memory in use. ENERGY: 330840 688.8255 2032.5077 1989.8407 134.5028 -205897.6127 17874.9214 102.9384 0.0000 34308.3782 -148765.6979 299.6236 -183074.0761 -148668.6308 299.6725 107.1324 141.3832 558184.1252 15.9403 16.3530 PRESSURE: 330880 19.3812 11.9204 -177.899 -27.8644 -137.816 164.878 -105.064 129.27 2.52753 GPRESSURE: 330880 25.9029 -18.0221 -190.995 25.1393 -107.622 121.155 -44.7278 98.4944 56.2608 PRESSAVG: 330880 -3.17006 26.6196 -101.189 -0.606747 -10.2952 48.7909 -35.1737 -1.4225 -5.18879 GPRESSAVG: 330880 -1.34967 20.1166 -102.89 2.33432 -12.8408 50.4121 -32.9592 -3.71252 -5.36498 TIMING: 330880 CPU: 1003.01, 0.00293017/step Wall: 1003.01, 0.00293017/step, 0.137653 hours remaining, 206.769531 MB of memory in use. ENERGY: 330880 724.3107 2107.0824 1964.8020 113.2767 -205975.2417 17742.8073 106.2170 0.0000 34387.6053 -148829.1403 300.3155 -183216.7456 -148732.8403 300.5757 -38.6357 -8.4862 558366.7100 -6.2180 -6.5185 PRESSURE: 330920 -324.543 173.666 7.66653 102.791 -27.3927 13.7323 57.507 -35.9475 -166.912 GPRESSURE: 330920 -277.378 90.7381 6.17727 173.329 32.691 -9.43775 2.88928 -35.9391 -172.613 PRESSAVG: 330920 48.2646 -12.5942 -30.6545 -81.785 74.9483 15.9801 25.3309 -34.5787 -52.8338 GPRESSAVG: 330920 48.6175 -3.47414 -22.8194 -91.2687 71.4039 15.4521 18.9401 -34.9552 -49.7605 TIMING: 330920 CPU: 1003.12, 0.00288268/step Wall: 1003.12, 0.00288268/step, 0.13539 hours remaining, 206.769531 MB of memory in use. ENERGY: 330920 743.9229 1993.4261 1960.3556 114.4544 -205694.2665 17479.1725 111.1565 0.0000 34434.5593 -148857.2192 300.7256 -183291.7785 -148759.3881 299.6033 -172.9492 -139.0999 558516.9608 23.4597 23.4203 PRESSURE: 330960 -122.132 78.0579 -109.104 21.259 -315.67 -145.672 -50.3308 -96.7327 78.4237 GPRESSURE: 330960 -94.0128 109.045 7.58209 -10.246 -315.289 -135.443 -57.6043 -29.4659 155.116 PRESSAVG: 330960 -60.1389 30.5859 -78.36 -20.0741 15.5984 -98.3379 -26.2836 -94.4016 -8.0615 GPRESSAVG: 330960 -58.1934 31.8486 -83.7676 -17.8442 16.6768 -101.956 -27.7612 -95.2634 -10.5609 TIMING: 330960 CPU: 1003.24, 0.00292266/step Wall: 1003.24, 0.00292266/step, 0.137235 hours remaining, 206.769531 MB of memory in use. ENERGY: 330960 767.5920 2051.5115 1972.4284 121.7859 -206060.3259 17812.1283 113.6232 0.0000 34345.8677 -148875.3890 299.9510 -183221.2567 -148778.9144 299.6007 -119.7925 -84.7285 557657.4117 -17.5340 -17.3592 WRITING VELOCITIES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 331000 WRITING COORDINATES TO RESTART FILE AT STEP 331000 FINISHED WRITING RESTART COORDINATES PRESSURE: 331000 161.686 109.041 -13.2149 46.8938 402.066 -64.2391 9.81294 -48.8662 -206.334 GPRESSURE: 331000 206.507 83.4772 -25.8168 19.6783 413.296 -57.1884 -25.711 -90.8454 -155.43 PRESSAVG: 331000 130.546 163.525 -100.536 95.9649 -28.2112 -10.728 -49.1665 14.1621 -22.8285 GPRESSAVG: 331000 123.428 153.348 -95.1323 99.0309 -26.8217 -16.429 -52.6424 18.2617 -16.459 TIMING: 331000 CPU: 1003.38, 0.00336966/step Wall: 1003.38, 0.00336966/step, 0.158187 hours remaining, 206.769531 MB of memory in use. ENERGY: 331000 718.2190 2004.1231 1988.9504 118.8202 -206151.0104 17906.5789 121.3215 0.0000 34415.7279 -148877.2693 300.5611 -183292.9972 -148776.8299 301.2097 119.1393 154.7909 556801.9678 26.5022 26.7157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 331000 PRESSURE: 331040 -25.7002 89.4769 1.02928 114.594 97.8387 -89.2236 31.7809 -84.7209 94.8482 GPRESSURE: 331040 40.5688 209.056 45.9684 49.0329 109.556 -93.3891 87.8214 -92.1487 119.459 PRESSAVG: 331040 -18.4177 -3.72302 -2.18286 -18.0087 135.238 -154.177 13.696 -144.165 -188.691 GPRESSAVG: 331040 -13.1752 4.85033 -6.7772 -14.8752 132.554 -153.768 20.2779 -137.807 -191.834 TIMING: 331040 CPU: 1003.49, 0.00297716/step Wall: 1003.49, 0.00297716/step, 0.139728 hours remaining, 206.769531 MB of memory in use. ENERGY: 331040 718.9253 2087.1388 1965.1092 113.6732 -206403.3450 18077.3945 120.8984 0.0000 34381.0833 -148939.1222 300.2586 -183320.2056 -148846.9490 299.8032 55.6622 89.8612 556198.5705 -23.9570 -24.1519 PRESSURE: 331080 -83.2887 -27.6353 148.847 30.8234 51.2245 -155.979 194.444 -135.514 36.8355 GPRESSURE: 331080 -82.8693 2.98684 209.886 -0.254238 139.259 -147.235 112.743 -63.2716 57.7544 PRESSAVG: 331080 -29.8621 -34.2698 -21.4833 3.84436 -8.91498 -123.968 18.0221 -114.081 70.2795 GPRESSAVG: 331080 -31.1502 -33.3538 -23.9115 5.01957 -7.72117 -111.796 19.3345 -123.158 70.1758 TIMING: 331080 CPU: 1003.61, 0.00290537/step Wall: 1003.61, 0.00290537/step, 0.136326 hours remaining, 206.769531 MB of memory in use. ENERGY: 331080 686.7136 2038.9435 1956.6008 105.6648 -205950.7446 17868.5133 117.7193 0.0000 34292.9220 -148883.6672 299.4886 -183176.5891 -148785.4528 300.2952 1.5904 38.0482 556094.6780 10.5008 10.4348 PRESSURE: 331120 -54.9107 -182.432 -167.276 -124.01 -187.717 -64.0985 -129.832 67.0301 -39.07 GPRESSURE: 331120 37.5075 -147.627 -192.371 -174.464 -198.275 -28.4171 -81.1448 49.3013 -23.2046 PRESSAVG: 331120 90.2467 -25.6421 54.5438 33.0749 -52.759 97.1728 90.9512 176.14 47.585 GPRESSAVG: 331120 94.3759 -34.0722 54.4785 25.1315 -57.1636 84.751 98.1152 176.009 47.5497 TIMING: 331120 CPU: 1003.73, 0.00289214/step Wall: 1003.73, 0.00289214/step, 0.135673 hours remaining, 206.769531 MB of memory in use. ENERGY: 331120 767.3213 1962.8073 1973.9950 105.0096 -206026.9652 17886.5223 109.7904 0.0000 34395.8792 -148825.6401 300.3878 -183221.5193 -148727.1430 299.8254 -93.8993 -61.3239 556024.5049 28.3576 28.2540 PRESSURE: 331160 -58.2755 62.3037 66.2074 60.1835 -100.726 -309.393 67.203 -193.154 -119.383 GPRESSURE: 331160 -40.1335 90.1379 43.0122 53.5644 -42.7376 -338.656 59.8682 -256.308 -85.4212 PRESSAVG: 331160 -197.819 -39.5093 -25.464 -16.6918 -24.807 -136.147 -6.77633 -20.1642 84.801 GPRESSAVG: 331160 -199.422 -42.9338 -20.3751 -17.5419 -23.95 -134.75 -18.6501 -18.054 84.8905 TIMING: 331160 CPU: 1003.84, 0.00288686/step Wall: 1003.84, 0.00288686/step, 0.135394 hours remaining, 206.972656 MB of memory in use. ENERGY: 331160 708.7763 2036.1986 1992.5357 109.7215 -206056.6589 17759.5232 112.2298 0.0000 34505.4542 -148832.2197 301.3447 -183337.6739 -148742.3183 300.1342 -92.7949 -56.0974 556259.4852 -45.9417 -46.1604 PRESSURE: 331200 -70.9071 -25.5585 -134.365 -34.3811 12.5569 -115.697 -12.0459 -56.5116 39.1526 GPRESSURE: 331200 -22.8302 -22.729 -167.453 -14.0637 26.5769 -99.9248 36.391 -30.2917 77.0789 PRESSAVG: 331200 142.813 64.3316 -5.00668 63.6871 -25.1975 -118.819 44.4952 -33.9118 -101.124 GPRESSAVG: 331200 138.714 66.6814 -7.30452 71.5521 -17.1477 -116.194 51.395 -38.7687 -103.551 TIMING: 331200 CPU: 1003.96, 0.00292541/step Wall: 1003.96, 0.00292541/step, 0.137169 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: 331200 728.5168 2042.4981 1992.4001 120.4507 -205939.3591 17652.0734 117.4651 0.0000 34459.9879 -148825.9669 300.9476 -183285.9548 -148729.5959 300.5292 -6.3992 26.9419 556469.5127 5.4971 6.0050 PRESSURE: 331240 149.588 -36.8187 -305.909 -36.0267 -41.5961 -78.2897 -138.357 -65.5939 -169.023 GPRESSURE: 331240 214.133 -23.4327 -316.785 -15.7095 -0.568458 -85.2605 -109.136 -26.2846 -172.178 PRESSAVG: 331240 30.5001 50.3679 -223.535 47.0633 112.098 -55.2782 -54.7971 -17.0276 -47.4692 GPRESSAVG: 331240 35.8397 48.4398 -213.767 50.3355 105.97 -53.3477 -60.4661 -11.7737 -46.0413 TIMING: 331240 CPU: 1004.08, 0.00290329/step Wall: 1004.08, 0.00290329/step, 0.1361 hours remaining, 206.972656 MB of memory in use. ENERGY: 331240 721.1933 2090.4258 1985.6824 114.6280 -205659.2415 17645.4384 109.3415 0.0000 34164.2355 -148828.2964 298.3648 -182992.5319 -148741.2832 300.2743 -20.3436 13.7954 556966.7093 31.7095 31.9229 PRESSURE: 331280 -139.613 72.473 7.90003 71.6901 121.755 -56.837 138.96 -108.417 -56.1924 GPRESSURE: 331280 -142.133 103.925 -61.5001 -3.9439 158.77 17.0149 99.4126 -138.034 2.25603 PRESSAVG: 331280 -44.1497 30.1079 -200.61 33.158 48.5226 20.4251 -56.2496 -0.900197 -4.67508 GPRESSAVG: 331280 -50.1006 29.3355 -200.576 34.8375 50.0881 30.8474 -56.4483 -7.48982 0.672742 TIMING: 331280 CPU: 1004.19, 0.00291456/step Wall: 1004.19, 0.00291456/step, 0.136596 hours remaining, 206.972656 MB of memory in use. ENERGY: 331280 690.5435 2071.2945 1972.0244 110.4606 -205776.3753 17710.0708 112.7089 0.0000 34215.7378 -148893.5349 298.8145 -183109.2727 -148794.6063 299.5119 -24.6835 6.2978 556690.6380 -0.1007 0.2201 PRESSURE: 331320 239.76 -54.6222 -30.3865 -60.5717 -87.1275 130.212 93.4782 58.4035 -49.4213 GPRESSURE: 331320 280.649 25.5243 -30.4839 -102.111 -45.1904 173.628 155.225 2.02067 -37.6715 PRESSAVG: 331320 124.798 53.4628 -39.4764 45.1703 76.0646 23.7852 93.5672 -35.1784 -58.2793 GPRESSAVG: 331320 126.256 58.4073 -40.1554 43.0034 78.2032 23.8639 95.8868 -38.3328 -61.4698 TIMING: 331320 CPU: 1004.31, 0.00292206/step Wall: 1004.31, 0.00292206/step, 0.136915 hours remaining, 206.972656 MB of memory in use. ENERGY: 331320 732.5744 2059.6549 1991.9444 113.9759 -205999.7821 17751.2603 118.1443 0.0000 34286.2127 -148946.0153 299.4300 -183232.2281 -148847.3963 299.1288 34.4039 65.9289 556070.7563 47.5277 47.6630 PRESSURE: 331360 275.904 55.0201 -8.03958 84.3609 29.2965 -162.868 91.6609 -210.552 -251.28 GPRESSURE: 331360 325.964 39.1794 -20.7774 40.0427 1.53319 -130.39 55.5713 -212.74 -168.794 PRESSAVG: 331360 196.303 59.0515 -131.448 79.2074 -3.42783 5.0271 -25.2237 -75.5921 -150.187 GPRESSAVG: 331360 194.364 56.4559 -139.751 82.642 -3.73067 -7.44204 -25.6015 -60.4852 -148.954 TIMING: 331360 CPU: 1004.42, 0.00289267/step Wall: 1004.42, 0.00289267/step, 0.135506 hours remaining, 206.972656 MB of memory in use. ENERGY: 331360 695.3965 2047.9358 1982.4242 126.2177 -205790.5695 17674.8245 112.8284 0.0000 34201.6085 -148949.3339 298.6912 -183150.9424 -148856.7948 298.9953 17.9734 52.9013 555586.6304 14.2295 13.8931 PRESSURE: 331400 140.094 78.7343 -42.378 77.0412 72.269 -148.878 83.5946 -130.287 144.206 GPRESSURE: 331400 142.938 119.007 38.8209 84.4466 94.4299 -82.3185 63.6243 -118.494 208.671 PRESSAVG: 331400 146.697 -23.3016 29.2588 -11.9402 -5.99417 -66.97 129.226 -66.1009 -147.485 GPRESSAVG: 331400 154.6 -26.0227 28.0302 -13.3764 -9.1048 -66.4891 132.674 -62.0183 -151.359 TIMING: 331400 CPU: 1004.54, 0.00290734/step Wall: 1004.54, 0.00290735/step, 0.136161 hours remaining, 207.011719 MB of memory in use. ENERGY: 331400 721.6595 2025.2776 1982.6843 114.8023 -206389.8827 18026.4778 119.1786 0.0000 34378.1462 -149021.6563 300.2329 -183399.8026 -148920.7122 299.6993 118.8564 148.6796 555418.2974 -2.2607 -1.9545 PRESSURE: 331440 198.159 20.9234 113.811 31.4539 -145.153 -16.9548 243.441 91.0136 -232.042 GPRESSURE: 331440 201.778 15.2688 55.7549 70.0011 -70.9105 49.4971 216.723 -4.86596 -207.19 PRESSAVG: 331440 -1.76504 29.3546 6.98541 39.3328 77.7549 -139.687 139.11 -71.8067 -108.176 GPRESSAVG: 331440 -10.0821 36.5431 14.0225 43.1938 84.5579 -138.118 132.241 -82.845 -107.618 TIMING: 331440 CPU: 1004.66, 0.00294437/step Wall: 1004.66, 0.00294436/step, 0.137862 hours remaining, 207.011719 MB of memory in use. ENERGY: 331440 752.8833 2057.5488 1982.1371 119.1553 -206290.6368 17821.2596 116.0694 0.0000 34401.0544 -149040.5289 300.4330 -183441.5833 -148943.1229 300.0005 -59.6787 -25.4409 555985.9792 -10.7286 -11.0473 PRESSURE: 331480 -183.376 -24.2034 -222.384 -9.03742 -298.839 32.4278 -135.538 44.0102 -311.791 GPRESSURE: 331480 -83.525 -60.3429 -182.171 34.7806 -338.511 -21.8704 -128.437 77.6946 -273.623 PRESSAVG: 331480 147.644 -15.2921 -121.559 -2.75374 -116.062 36.3393 -13.57 105.947 -70.4822 GPRESSAVG: 331480 152.914 -12.3212 -125.221 -11.8295 -117.278 35.8447 -14.0413 100.71 -72.708 TIMING: 331480 CPU: 1004.78, 0.00293623/step Wall: 1004.78, 0.00293623/step, 0.137448 hours remaining, 207.011719 MB of memory in use. ENERGY: 331480 712.3337 2028.5085 1998.0364 106.3936 -205665.1827 17413.3369 113.1048 0.0000 34262.7095 -149030.7592 299.2248 -183293.4687 -148936.6119 300.2362 -264.6687 -231.8865 556053.6341 -12.9664 -12.3572 PRESSURE: 331520 38.9304 -143.777 31.7035 -141.533 -89.3082 -132.86 114.53 -113.722 -247.754 GPRESSURE: 331520 50.7528 -130.26 -26.5392 -114.987 -16.3054 -125.325 158.101 -174.724 -225.554 PRESSAVG: 331520 24.059 -43.0529 -114.708 -33.6469 42.205 72.5315 -30.908 70.3447 -13.5764 GPRESSAVG: 331520 19.5235 -53.8862 -126.253 -26.2381 42.6656 60.9705 -30.6272 81.7708 -10.3112 TIMING: 331520 CPU: 1004.89, 0.00293176/step Wall: 1004.89, 0.00293176/step, 0.137206 hours remaining, 207.011719 MB of memory in use. ENERGY: 331520 703.3701 2124.6748 1979.3408 103.6983 -205701.4673 17629.5115 117.2588 0.0000 34112.1066 -148931.5065 297.9095 -183043.6131 -148841.2656 298.6813 -99.3773 -63.7023 556435.2601 17.5625 17.2926 PRESSURE: 331560 -11.6845 -50.6335 -72.3343 -58.5377 274.85 -30.5552 27.1862 65.6058 -365.541 GPRESSURE: 331560 27.8266 -85.1814 -82.6609 -165.034 279.116 29.837 72.6457 27.4259 -315.269 PRESSAVG: 331560 105.888 34.8645 -15.742 30.728 116.38 -78.1158 75.5252 -8.81959 -146.366 GPRESSAVG: 331560 106.508 47.4769 -4.21562 20.165 115.337 -64.9218 79.5361 -15.5849 -146.956 TIMING: 331560 CPU: 1005.01, 0.00293614/step Wall: 1005.01, 0.00293614/step, 0.137379 hours remaining, 207.011719 MB of memory in use. ENERGY: 331560 763.8035 2122.1222 1976.6830 115.7450 -205909.6275 17725.5599 129.9692 0.0000 34164.6293 -148911.1155 298.3682 -183075.7448 -148807.5885 298.9306 -34.1250 -2.7755 557082.3646 25.3005 24.9629 PRESSURE: 331600 147.098 -7.98188 -87.0072 1.21023 172.473 -19.8314 55.7373 70.8879 -16.9991 GPRESSURE: 331600 137.256 22.7583 -170.053 66.3533 209.853 4.38173 72.2811 26.4839 54.6742 PRESSAVG: 331600 -6.8346 42.9468 -101.806 42.7013 123.021 -70.3813 17.2911 33.3008 -170.587 GPRESSAVG: 331600 -8.88769 44.618 -112.254 42.7054 124.419 -68.7479 14.7902 24.9295 -170.672 TIMING: 331600 CPU: 1005.13, 0.00290746/step Wall: 1005.13, 0.00290746/step, 0.136005 hours remaining, 207.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 331600 696.6334 2077.3914 2009.7056 124.6608 -206345.7163 18097.1465 119.8710 0.0000 34329.3935 -148890.9141 299.8071 -183220.3076 -148796.2411 299.4695 100.8573 133.9275 557234.3281 -18.1336 -18.3802 PRESSURE: 331640 393.002 -207.151 118.919 -121.641 454.371 11.3527 277.026 75.5523 451.6 GPRESSURE: 331640 434.042 -224.112 161.081 -46.5815 485.026 -12.517 246.178 100.5 481.938 PRESSAVG: 331640 38.6105 19.2762 -59.496 72.4639 54.922 -89.4048 99.7923 -20.783 -25.8232 GPRESSAVG: 331640 43.297 12.812 -58.2761 86.2105 51.497 -102.447 100.908 -13.0877 -28.8789 TIMING: 331640 CPU: 1005.24, 0.00292465/step Wall: 1005.24, 0.00292465/step, 0.136776 hours remaining, 207.011719 MB of memory in use. ENERGY: 331640 711.1069 2045.6358 1990.9431 105.1316 -206950.6263 18540.7215 108.1806 0.0000 34585.1638 -148863.7430 302.0408 -183448.9068 -148773.8523 300.4905 432.9911 467.0020 555956.0769 22.5698 21.9717 PRESSURE: 331680 177.352 -58.2031 -8.5608 -19.4593 135.081 85.4418 35.1751 90.4522 157.751 GPRESSURE: 331680 161.855 0.262548 -29.1772 161.946 197.446 96.9401 75.1673 147.484 206.68 PRESSAVG: 331680 122.38 -74.428 -2.14112 -6.18316 49.0964 58.9343 103.053 101.212 -44.7891 GPRESSAVG: 331680 122.559 -75.9074 -0.322099 -10.8097 46.5352 79.1812 103.582 102.107 -42.392 TIMING: 331680 CPU: 1005.36, 0.00290632/step Wall: 1005.36, 0.00290632/step, 0.135887 hours remaining, 207.011719 MB of memory in use. ENERGY: 331680 735.0940 2022.4121 1989.8351 118.1010 -206347.0912 18180.1273 114.5825 0.0000 34393.2633 -148793.6760 300.3649 -183186.9393 -148701.1048 299.8532 156.7280 188.6603 555967.3842 42.2291 42.2342 PRESSURE: 331720 -0.75327 -132.424 64.9911 -72.0852 190.83 39.7228 -42.6996 -115.641 -51.8922 GPRESSURE: 331720 52.0499 -110.699 73.3488 -72.5533 219.143 52.6411 -26.52 -93.8741 -29.4809 PRESSAVG: 331720 -38.1801 -54.209 92.2173 -4.60049 21.3077 42.6763 58.3577 -49.5926 -69.6997 GPRESSAVG: 331720 -39.0987 -57.5332 93.9806 -5.19126 27.4237 35.9061 53.6514 -45.3508 -75.8656 TIMING: 331720 CPU: 1005.48, 0.00292372/step Wall: 1005.48, 0.00292372/step, 0.136668 hours remaining, 207.148438 MB of memory in use. ENERGY: 331720 739.6465 2090.5226 1983.3670 113.7503 -205932.3291 17659.9577 123.5563 0.0000 34295.6451 -148925.8837 299.5124 -183221.5288 -148822.1355 299.7661 46.0614 80.5707 556191.0432 -28.8574 -29.1802 PRESSURE: 331760 -55.299 -48.8663 180.51 53.1221 235.717 80.3655 40.5583 -64.1894 22.9388 GPRESSURE: 331760 -6.52468 -16.2068 159.604 70.0732 285.118 45.7293 11.2438 20.8469 32.6879 PRESSAVG: 331760 -75.0698 -101.479 165.072 -25.5457 50.3508 130.371 24.8882 -27.4511 113.951 GPRESSAVG: 331760 -73.2987 -91.6264 163.223 -31.3559 40.6631 133.6 32.8657 -30.0274 123.51 TIMING: 331760 CPU: 1005.59, 0.00291283/step Wall: 1005.59, 0.00291283/step, 0.136126 hours remaining, 207.148438 MB of memory in use. ENERGY: 331760 710.8082 2068.6366 1983.2332 123.7767 -206034.3228 17804.2889 118.5211 0.0000 34228.5812 -148996.4768 298.9267 -183225.0581 -148893.6717 298.8410 67.7856 103.7604 555811.9995 29.7438 30.2916 PRESSURE: 331800 -182.106 -29.2742 176.733 89.735 -126.977 50.6568 14.4339 -2.55354 -150.383 GPRESSURE: 331800 -150.461 -30.0983 199.478 72.4455 -71.0139 19.1859 -42.8404 1.23255 -131.531 PRESSAVG: 331800 32.1057 -69.0955 118.108 34.2081 83.8915 99.8044 -26.2029 -2.30966 -137.104 GPRESSAVG: 331800 28.9868 -67.8144 130.955 33.3376 90.2516 90.1125 -36.6264 6.73782 -140.271 TIMING: 331800 CPU: 1005.71, 0.0029466/step Wall: 1005.71, 0.0029466/step, 0.137672 hours remaining, 207.148438 MB of memory in use. ENERGY: 331800 746.8559 2068.5048 1990.3155 108.4509 -205773.4684 17508.2490 115.3409 0.0000 34265.3254 -148970.4259 299.2476 -183235.7513 -148877.5528 299.6205 -153.1555 -117.6689 556241.6246 -7.0356 -7.0108 PRESSURE: 331840 28.1418 21.5451 -29.0829 148.606 80.9683 -265.365 -197.215 -243.932 -162.113 GPRESSURE: 331840 65.4631 28.1346 -68.9411 115.275 115.647 -246.135 -171.97 -215.221 -137.16 PRESSAVG: 331840 0.0412749 -88.7665 64.1656 49.6055 -90.3353 25.0368 -110.091 4.86106 71.9116 GPRESSAVG: 331840 0.429732 -101.187 52.8718 52.9794 -90.4824 30.8447 -105.639 -6.95907 71.3661 TIMING: 331840 CPU: 1005.83, 0.00292231/step Wall: 1005.83, 0.00292231/step, 0.136504 hours remaining, 207.148438 MB of memory in use. ENERGY: 331840 711.4971 2069.7743 1977.8122 115.1967 -206067.7077 17650.8168 124.2854 0.0000 34380.4415 -149037.8837 300.2529 -183418.3252 -148933.6343 299.5876 -17.6676 14.6500 555876.2567 -6.1275 -6.2289 PRESSURE: 331880 -216.487 -90.9619 62.1848 -29.0654 337.805 -186.908 5.41967 -163.344 -185.507 GPRESSURE: 331880 -147.075 -71.1047 159.13 -22.2275 353.843 -110.771 -72.6292 -225.157 -163.717 PRESSAVG: 331880 39.6162 1.16661 54.3199 91.8976 108.051 -173.203 -54.0811 -129.247 -114.909 GPRESSAVG: 331880 40.9123 7.35991 57.3799 89.3974 99.967 -167.308 -59.3901 -127.754 -109.188 TIMING: 331880 CPU: 1005.94, 0.0029149/step Wall: 1005.94, 0.0029149/step, 0.136126 hours remaining, 207.148438 MB of memory in use. ENERGY: 331880 744.4685 2001.0929 1981.7372 115.8920 -205974.7883 17819.7430 120.8943 0.0000 34157.4022 -149033.5582 298.3051 -183190.9604 -148938.1179 298.8039 -21.3963 14.3502 556048.8822 10.9194 10.5636 PRESSURE: 331920 -68.1386 73.2496 -44.4964 144.559 -236.777 -6.8043 -63.1745 -34.1613 100.046 GPRESSURE: 331920 -29.707 102.304 -6.4367 122.204 -245.416 -54.367 -127.627 28.6483 187.951 PRESSAVG: 331920 -133.836 -12.9218 -92.0727 62.1753 31.285 19.426 -127.865 8.02476 11.0622 GPRESSAVG: 331920 -134.6 -8.56418 -91.5367 64.5847 34.9052 13.4564 -129.205 -0.34664 8.34704 TIMING: 331920 CPU: 1006.06, 0.00290719/step Wall: 1006.06, 0.00290719/step, 0.135734 hours remaining, 207.148438 MB of memory in use. ENERGY: 331920 786.3020 2055.2092 1982.1504 106.8498 -206326.6137 17892.6775 120.3748 0.0000 34245.4489 -149137.6012 299.0740 -183383.0500 -149040.6920 299.0184 -68.2898 -29.0574 555219.6572 -30.4964 -30.4494 PRESSURE: 331960 144.547 -21.69 195.459 0.610251 99.72 -96.9277 151.716 -104.04 -202.087 GPRESSURE: 331960 195.472 -12.9906 264.571 12.7684 125.447 -175.705 114.723 -131.96 -179.515 PRESSAVG: 331960 -11.2934 12.786 45.3813 64.2508 85.4605 -141.901 5.35597 -156.155 80.571 GPRESSAVG: 331960 -19.6308 3.36076 44.8591 70.38 94.0073 -143.214 10.6425 -151.676 78.6741 TIMING: 331960 CPU: 1006.18, 0.00290884/step Wall: 1006.18, 0.00290885/step, 0.135779 hours remaining, 207.148438 MB of memory in use. ENERGY: 331960 717.4737 2101.5208 1948.8305 114.2492 -206426.2077 17953.3459 118.1875 0.0000 34297.2012 -149175.3990 299.5260 -183472.6002 -149080.6291 299.5060 14.0598 47.1350 555558.9701 51.5794 51.0169 PRESSURE: 332000 217.747 -97.7838 -41.7979 -115.3 -40.8007 -78.8239 -80.7884 -53.3017 2.75432 GPRESSURE: 332000 277.823 -103.01 -28.3316 -65.5314 -29.0853 -127.851 -155.144 -128.598 36.6252 PRESSAVG: 332000 87.7317 -86.35 67.8876 -95.3827 -26.4889 -99.4535 31.399 -91.6769 -7.11848 GPRESSAVG: 332000 90.3912 -84.436 66.7439 -103.906 -32.3134 -101.624 46.6991 -87.0442 -4.0712 TIMING: 332000 CPU: 1006.3, 0.00296676/step Wall: 1006.3, 0.00296676/step, 0.138449 hours remaining, 207.148438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 332000 727.7876 2084.7168 1956.7062 99.9607 -206289.6191 17998.2742 116.6919 0.0000 34119.6188 -149185.8627 297.9751 -183305.4816 -149084.6404 299.0190 59.9001 95.1210 556158.1905 18.0414 18.0022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 332000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 332000 WRITING COORDINATES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 332000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 332040 -31.3281 90.6439 -12.5668 60.1036 -115.752 77.1422 -119.894 92.497 12.2214 GPRESSURE: 332040 -31.2685 61.9635 -16.4176 -39.6901 5.64036 95.0601 -194.251 69.6726 -1.98077 PRESSAVG: 332040 120.98 20.0663 66.5877 10.7268 -60.3758 106.783 -2.53299 129.638 -57.7549 GPRESSAVG: 332040 121.098 18.8101 69.3608 22.9997 -58.484 118.028 -19.3466 122.944 -58.4713 TIMING: 332040 CPU: 1006.48, 0.00447714/step Wall: 1006.48, 0.00447714/step, 0.208884 hours remaining, 207.148438 MB of memory in use. ENERGY: 332040 714.1959 2051.6503 1978.2295 118.9264 -206322.9995 17910.4775 116.0444 0.0000 34232.6831 -149200.7923 298.9625 -183433.4754 -149108.7211 298.6522 -44.9528 -9.2030 556493.6362 0.9497 1.3810 PRESSURE: 332080 38.7724 95.4114 97.427 119.739 -50 180.942 27.0131 184.214 -113.982 GPRESSURE: 332080 72.1281 32.6171 36.878 167.998 -32.9717 190.777 78.8217 165.844 -67.039 PRESSAVG: 332080 28.5047 12.683 173.278 0.0816556 2.16385 54.0494 52.4349 62.381 -86.5607 GPRESSAVG: 332080 30.6628 17.5257 160.183 -9.92217 -4.80108 47.4183 62.4627 64.1616 -81.6016 TIMING: 332080 CPU: 1006.59, 0.00294949/step Wall: 1006.59, 0.00294949/step, 0.137577 hours remaining, 207.148438 MB of memory in use. ENERGY: 332080 776.9281 2068.2803 1974.7544 118.4547 -206082.8856 17842.9154 119.7620 0.0000 34105.4904 -149076.3004 297.8517 -183181.7907 -148976.0508 298.3186 -41.7364 -9.2942 556197.0205 -18.6307 -18.5800 PRESSURE: 332120 166.896 -5.42098 132.741 44.8 250.753 274.376 166.961 240.01 -3.42516 GPRESSURE: 332120 225.204 -20.8965 108.314 -39.7264 242.981 214.133 122.217 316.942 46.315 PRESSAVG: 332120 12.5585 39.845 21.6889 86.0154 14.9273 140.058 18.3378 128.698 -9.45435 GPRESSAVG: 332120 13.1582 42.1849 37.2276 79.1663 18.4641 141.21 14.7151 137.523 -13.655 TIMING: 332120 CPU: 1006.71, 0.00289775/step Wall: 1006.71, 0.00289775/step, 0.135132 hours remaining, 207.148438 MB of memory in use. ENERGY: 332120 751.0061 2035.9312 1960.6965 107.7488 -206199.3288 17956.9483 124.4525 0.0000 34185.4347 -149077.1106 298.5499 -183262.5454 -148984.9120 300.1471 138.0747 171.5001 554965.2642 6.0105 5.9891 PRESSURE: 332160 -45.8057 -30.0787 34.0512 -18.0533 38.556 180.532 86.9235 224.838 35.2997 GPRESSURE: 332160 2.76552 10.4531 -0.0429665 -3.91533 10.9721 113.086 114.342 150.023 105.366 PRESSAVG: 332160 -185.166 -57.2408 -26.2075 -21.2712 106.344 89.8422 29.6323 89.0853 17.2038 GPRESSAVG: 332160 -180.732 -57.1078 -32.3579 -18.2214 105.224 87.0916 27.7259 89.7248 14.0495 TIMING: 332160 CPU: 1006.83, 0.00292755/step Wall: 1006.83, 0.00292755/step, 0.136489 hours remaining, 207.148438 MB of memory in use. ENERGY: 332160 735.8048 2057.0219 1978.2489 121.2172 -206206.5304 17665.0973 122.8721 0.0000 34507.8758 -149018.3924 301.3659 -183526.2682 -148919.1319 300.2113 9.3500 39.7010 554641.6357 -20.5394 -20.4862 PRESSURE: 332200 215.651 57.6081 83.3015 70.5475 121.553 -214.93 42.9184 -152.889 -432.118 GPRESSURE: 332200 279.343 -31.8652 -20.1647 31.4238 138.449 -122.795 118.318 -162.698 -411.763 PRESSAVG: 332200 66.1107 8.71261 -71.1089 17.345 55.2981 -32.721 -74.3475 24.5676 -121.059 GPRESSAVG: 332200 63.8919 4.81784 -59.3183 21.0942 53.4911 -22.2729 -79.7427 18.4902 -116.352 TIMING: 332200 CPU: 1006.94, 0.00294237/step Wall: 1006.94, 0.00294237/step, 0.137147 hours remaining, 207.148438 MB of memory in use. ENERGY: 332200 724.0127 2071.2339 1987.2254 110.9631 -205962.0766 17649.0957 116.2478 0.0000 34289.3685 -149013.9295 299.4576 -183303.2980 -148921.1455 299.4979 -31.6381 2.0097 555382.3748 0.1165 0.3438 PRESSURE: 332240 -192.966 2.44393 -103.516 -32.433 -150.01 185.781 -98.2672 198.667 -347.955 GPRESSURE: 332240 -157.537 68.5458 -102.666 -78.7689 -122.853 192.315 20.6777 199.694 -314.363 PRESSAVG: 332240 -27.9373 0.955262 -48.0801 -3.53277 62.6734 -21.158 -69.9217 16.3125 -137.268 GPRESSAVG: 332240 -27.8148 -2.73124 -50.4092 -7.4124 64.9946 -26.7169 -65.1499 9.68111 -139.513 TIMING: 332240 CPU: 1007.06, 0.00295838/step Wall: 1007.06, 0.00295838/step, 0.137861 hours remaining, 207.148438 MB of memory in use. ENERGY: 332240 705.6173 2065.9863 1953.9176 106.0015 -205656.1406 17404.0764 106.3495 0.0000 34289.5379 -149024.6542 299.4591 -183314.1921 -148933.0686 299.6433 -230.3102 -198.2513 555956.8041 -34.1771 -34.1109 PRESSURE: 332280 -272.098 -134.142 -2.67206 -154.265 -369.17 82.1408 91.9056 97.6724 40.2708 GPRESSURE: 332280 -249.507 -75.1685 59.5161 -250.181 -283.944 93.2289 -19.2273 72.8121 27.7875 PRESSAVG: 332280 -15.0269 69.7263 -132.142 31.5561 4.07766 92.9048 -81.8286 105.821 80.776 GPRESSAVG: 332280 -14.2658 70.8576 -143.384 36.7724 3.7249 91.8448 -78.5621 109.023 81.2184 TIMING: 332280 CPU: 1007.18, 0.00293428/step Wall: 1007.18, 0.00293428/step, 0.136705 hours remaining, 207.148438 MB of memory in use. ENERGY: 332280 735.9252 2026.5228 1959.8666 111.5879 -205700.3659 17469.0507 122.1083 0.0000 34255.6871 -149019.6174 299.1634 -183275.3045 -148931.4960 299.7765 -200.3323 -168.5544 556206.1596 23.2756 23.5592 LDB: ============= START OF LOAD BALANCING ============== 1010.59 LDB: ============== END OF LOAD BALANCING =============== 1010.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1010.59 PRESSURE: 332320 -107.446 131.706 -188.129 105.109 -213.741 23.6872 -78.8966 13.9817 184.52 GPRESSURE: 332320 -66.9969 130.29 -66.1264 85.4464 -203.316 59.5325 -117.662 -7.89468 227.637 PRESSAVG: 332320 -153.843 -51.1439 -64.6589 -59.8032 -141.334 67.6939 48.3537 80.496 110.549 GPRESSAVG: 332320 -158.757 -45.6977 -68.046 -69.9508 -135.399 71.5763 53.6162 83.2903 109.485 TIMING: 332320 CPU: 1007.3, 0.00299025/step Wall: 1007.3, 0.00299025/step, 0.139279 hours remaining, 206.199219 MB of memory in use. ENERGY: 332320 716.8502 2018.4954 1986.6491 111.0091 -205897.7595 17546.4892 123.4550 0.0000 34378.8660 -149015.9454 300.2392 -183394.8114 -148919.2553 299.6402 -45.5558 -14.2252 555803.7657 -61.5426 -61.5569 PRESSURE: 332360 33.9141 59.7586 -141.575 53.2737 -72.3736 -11.2018 -28.8687 -51.2566 106.286 GPRESSURE: 332360 54.0351 7.39641 -160.024 63.7163 2.93444 -118.752 -64.523 25.824 118.779 PRESSAVG: 332360 41.2653 -1.30698 -152.587 -27.3532 -57.0107 42.8885 -36.4031 11.2166 155.301 GPRESSAVG: 332360 42.8723 0.102857 -142.366 -29.0599 -59.224 30.2704 -46.553 24.3454 155.835 TIMING: 332360 CPU: 1007.42, 0.00295259/step Wall: 1007.42, 0.00295258/step, 0.137492 hours remaining, 206.199219 MB of memory in use. ENERGY: 332360 727.3006 2053.0020 1959.4125 108.4420 -205791.2780 17675.2134 117.0183 0.0000 34195.0192 -148955.8699 298.6336 -183150.8891 -148857.4896 299.0529 22.6087 58.5829 556093.1364 46.5186 46.4945 LDB: ============= START OF LOAD BALANCING ============== 1010.88 LDB: Largest compute 4820 load 0.028674 is 24.3% of average load 0.117841 LDB: Average compute 0.001718 is 1.5% of average load 0.117841 LDB: TIME 1010.89 LOAD: AVG 0.117841 MAX 0.162866 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.199 MB LDB: TIME 1010.89 LOAD: AVG 0.117841 MAX 0.162866 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: TIME 1010.89 LOAD: AVG 0.117841 MAX 0.162866 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1010.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1010.89 PRESSURE: 332400 -69.6759 -76.6087 -130.375 -87.3535 106.14 27.396 -81.3181 -87.7228 -66.2646 GPRESSURE: 332400 -9.04159 -20.1334 -145.064 27.86 166.255 8.88632 -70.09 -98.6208 -96.5829 PRESSAVG: 332400 24.6083 34.916 -72.3429 24.9814 -17.9556 19.3244 3.36178 -58.5202 127.876 GPRESSAVG: 332400 25.6905 34.3796 -84.8193 39.5788 -18.5352 31.2679 10.1952 -59.1125 126.469 TIMING: 332400 CPU: 1007.54, 0.00311454/step Wall: 1007.54, 0.00311454/step, 0.144999 hours remaining, 206.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 332400 709.3240 2028.8364 1966.0326 102.0399 -205850.7389 17579.2159 116.0636 0.0000 34400.9914 -148948.2351 300.4324 -183349.2265 -148854.9671 299.3480 -9.9334 20.2102 556309.0285 44.8430 44.5414 PRESSURE: 332440 46.3765 36.7513 -0.701502 37.6687 -254.601 -38.8416 12.041 -151.95 -407.351 GPRESSURE: 332440 127.273 6.83814 -48.5326 106.606 -239.545 2.02576 14.6515 -106.517 -393.156 PRESSAVG: 332440 -74.8495 -3.54116 -77.2407 -8.09287 14.2346 60.584 -39.4988 -62.9334 0.775597 GPRESSAVG: 332440 -72.656 -8.75152 -71.9804 -9.21815 13.6557 57.4965 -23.8778 -64.8569 -0.715109 TIMING: 332440 CPU: 1007.66, 0.00294203/step Wall: 1007.66, 0.00294203/step, 0.136935 hours remaining, 206.183594 MB of memory in use. ENERGY: 332440 716.6623 1997.7948 1956.5032 111.8446 -205944.6781 17636.4001 116.0975 0.0000 34414.4766 -148994.8990 300.5502 -183409.3756 -148902.2212 300.4227 -205.1917 -168.4759 557023.1642 -19.9464 -19.9051 PRESSURE: 332480 -9.98824 -116.588 112.24 -134.474 -124.299 -12.344 137.244 -70.4567 13.4385 GPRESSURE: 332480 -18.8293 -165.918 126.135 -32.758 -94.4353 30.2357 136.615 -114.696 83.3033 PRESSAVG: 332480 -38.7786 -15.7592 54.779 -24.9264 -49.8128 71.3775 76.8992 -6.02096 2.37513 GPRESSAVG: 332480 -43.2507 -8.37921 57.0889 -25.2675 -47.2464 78.4387 69.5896 -18.0043 4.27805 TIMING: 332480 CPU: 1007.78, 0.00291169/step Wall: 1007.78, 0.00291169/step, 0.135491 hours remaining, 206.183594 MB of memory in use. ENERGY: 332480 727.1903 2029.9022 1972.0271 108.6093 -206255.4738 17900.4202 121.4701 0.0000 34358.4836 -149037.3709 300.0612 -183395.8545 -148938.3073 298.5047 -40.2829 -9.9871 555766.8787 -28.7387 -28.7397 PRESSURE: 332520 -76.8796 -30.6234 -115.021 -58.2525 -51.0609 102.684 -124.261 43.0918 -92.309 GPRESSURE: 332520 -81.8394 25.2487 -146.192 9.46909 8.8338 101.373 -69.6857 -26.5398 -49.0084 PRESSAVG: 332520 -42.5321 -20.5834 -32.3949 -45.6937 -77.5032 24.9272 -24.7041 -32.9221 61.1684 GPRESSAVG: 332520 -44.1324 -22.6704 -24.2331 -45.6872 -74.9881 22.3028 -39.6342 -33.7072 61.0783 TIMING: 332520 CPU: 1007.89, 0.0028949/step Wall: 1007.89, 0.0028949/step, 0.134677 hours remaining, 206.183594 MB of memory in use. ENERGY: 332520 711.3829 2021.2793 1964.7501 109.8015 -206005.0501 17777.5107 105.8356 0.0000 34267.3140 -149047.1761 299.2650 -183314.4901 -148944.0376 298.8305 -73.4165 -40.6714 555700.3666 -19.6223 -19.3474 PRESSURE: 332560 -64.6124 97.8507 -44.3234 65.2483 -12.9093 -28.3302 -9.50503 -11.8194 248.763 GPRESSURE: 332560 -77.5031 88.9009 -101.673 84.3484 42.8632 -76.1111 32.0579 2.35877 292.317 PRESSAVG: 332560 -72.9523 21.7014 -25.3978 -9.83987 57.9259 34.8757 -7.54616 8.75129 49.0205 GPRESSAVG: 332560 -73.3855 13.1716 -24.4921 -14.3647 55.7354 27.3344 -12.8431 13.8026 51.6734 TIMING: 332560 CPU: 1008.01, 0.00294066/step Wall: 1008.01, 0.00294066/step, 0.136774 hours remaining, 206.183594 MB of memory in use. ENERGY: 332560 739.2214 2044.1874 1976.9653 124.4807 -206475.7750 17938.8967 106.3601 0.0000 34488.5539 -149057.1094 301.1971 -183545.6633 -148971.0138 300.3772 57.0804 85.8923 554857.3073 11.3314 11.3411 PRESSURE: 332600 -180.855 19.5627 55.3897 10.9988 -91.6096 -219.209 20.4209 -190.362 -5.88874 GPRESSURE: 332600 -101.801 -85.5913 20.641 82.1908 -113.366 -309.893 51.9873 -99.5703 28.9884 PRESSAVG: 332600 31.3515 55.0989 -59.0981 26.7084 -78.229 -57.6799 -70.8367 -34.7828 0.267877 GPRESSAVG: 332600 32.5905 62.1314 -71.2067 28.3345 -80.1764 -53.1073 -54.8588 -42.9957 1.06231 TIMING: 332600 CPU: 1008.13, 0.00294229/step Wall: 1008.13, 0.00294229/step, 0.136817 hours remaining, 206.183594 MB of memory in use. ENERGY: 332600 756.1605 2097.0882 1967.0976 120.7781 -206096.1118 17719.6377 123.9712 0.0000 34354.1916 -148957.1869 300.0237 -183311.3785 -148860.7145 300.7690 -92.7844 -62.0597 555730.7275 -15.5365 -15.5079 PRESSURE: 332640 -19.4891 131.31 174.852 167.695 -308.574 -205.664 163.474 -39.8288 72.5612 GPRESSURE: 332640 29.184 158.473 107.061 69.8839 -241.524 -275.458 294.735 -40.5527 56.0807 PRESSAVG: 332640 -25.7083 9.72642 58.5516 33.4574 45.5642 -151.713 41.6662 -53.866 157.778 GPRESSAVG: 332640 -21.9157 2.78753 53.1544 34.835 46.655 -157.251 42.4803 -43.6445 155.338 TIMING: 332640 CPU: 1008.24, 0.00291148/step Wall: 1008.24, 0.00291148/step, 0.135351 hours remaining, 206.183594 MB of memory in use. ENERGY: 332640 726.3686 2046.3642 1985.3350 117.1876 -205794.5671 17627.1050 124.9499 0.0000 34200.9639 -148966.2929 298.6855 -183167.2568 -148872.4810 299.3016 -85.1672 -52.0863 556417.3709 59.2114 60.0258 PRESSURE: 332680 -348.445 -7.53605 43.0709 13.0419 -358.58 -2.30106 81.5777 120.636 -474.368 GPRESSURE: 332680 -321.105 -55.701 30.9081 102.707 -310.751 5.33798 190.657 99.6769 -459.117 PRESSAVG: 332680 -8.38185 55.9821 11.9329 91.7082 -96.9832 -120.139 28.9711 34.8468 111.359 GPRESSAVG: 332680 -11.322 62.7683 23.3299 91.5952 -95.8453 -118.704 24.8596 43.0797 113.684 TIMING: 332680 CPU: 1008.36, 0.00291142/step Wall: 1008.36, 0.00291142/step, 0.135316 hours remaining, 206.183594 MB of memory in use. ENERGY: 332680 728.0710 2064.1296 1995.3583 112.5025 -205453.1035 17247.6381 125.9886 0.0000 34199.0126 -148980.4028 298.6685 -183179.4155 -148892.6786 299.4477 -393.7975 -363.6575 557665.5984 1.9980 2.1722 PRESSURE: 332720 -38.3895 15.0647 -166.434 -23.8919 -145.947 89.6928 -45.6133 177.428 -164.294 GPRESSURE: 332720 -44.252 -84.2057 -132.701 68.8527 -62.1327 111.555 -110.742 101.021 -138.672 PRESSAVG: 332720 -5.50489 -61.7506 21.942 -72.828 -122.565 51.3463 95.5042 152.983 48.2841 GPRESSAVG: 332720 -2.64726 -71.7415 24.5432 -67.9153 -122.545 59.6569 91.894 135.511 45.3404 TIMING: 332720 CPU: 1008.48, 0.00294583/step Wall: 1008.48, 0.00294583/step, 0.136883 hours remaining, 206.183594 MB of memory in use. ENERGY: 332720 726.5169 2024.1649 1974.5361 110.9691 -205977.1314 17658.8684 113.3778 0.0000 34476.0975 -148892.6009 301.0883 -183368.6983 -148794.4842 300.2940 -116.2101 -81.6854 556716.7890 -26.5952 -26.6174 PRESSURE: 332760 63.2871 -35.3097 -144.293 -69.6619 0.833821 -24.6207 -58.5083 18.4755 44.5116 GPRESSURE: 332760 99.8436 -88.2281 -139.432 34.2341 10.568 -30.9948 -52.7507 -38.1494 106.562 PRESSAVG: 332760 87.7738 -48.4527 -186.394 -83.325 -26.3757 44.8414 -74.2797 109.63 0.525489 GPRESSAVG: 332760 95.3593 -48.6804 -192.395 -85.4806 -26.577 31.7626 -68.4612 113.353 -6.62807 TIMING: 332760 CPU: 1008.6, 0.00293017/step Wall: 1008.6, 0.00293017/step, 0.136123 hours remaining, 206.183594 MB of memory in use. ENERGY: 332760 720.0147 2028.9096 2003.5144 115.8092 -205819.8969 17675.8945 115.6378 0.0000 34197.0396 -148963.0771 298.6513 -183160.1168 -148866.1884 298.9985 36.2108 72.3245 557402.1025 20.6412 20.7181 PRESSURE: 332800 -264.741 -106.68 -174.497 -148.216 -188.769 57.8426 -176.855 52.942 -6.79151 GPRESSURE: 332800 -265.523 -51.5871 -135.366 -219.086 -130.883 139.736 -231.568 2.85357 35.5626 PRESSAVG: 332800 -83.6762 -49.9281 -6.06144 -94.185 -70.1936 20.8205 35.4077 48.6806 164.685 GPRESSAVG: 332800 -93.2896 -45.7902 5.93003 -96.8074 -68.5315 30.3754 26.8078 46.9243 174.837 TIMING: 332800 CPU: 1008.71, 0.00289215/step Wall: 1008.71, 0.00289215/step, 0.134324 hours remaining, 206.183594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 332800 739.3014 1979.1479 1977.2560 108.4121 -205667.6420 17642.1319 118.7833 0.0000 34174.2267 -148928.3828 298.4520 -183102.6094 -148826.0740 298.9300 -153.4338 -120.2811 558469.2626 3.6051 4.3386 PRESSURE: 332840 -65.5844 -56.4447 -151.207 -109.671 -130.317 176.166 -135.81 138.306 185.439 GPRESSURE: 332840 -66.7543 41.4008 -108.072 -113.499 -149.477 225.339 -108.884 87.4944 301.986 PRESSAVG: 332840 -32.451 58.1161 -101.461 4.8625 -85.02 62.9351 -106.218 46.0788 49.5837 GPRESSAVG: 332840 -31.3186 57.6484 -109.137 1.71329 -87.2813 55.4345 -99.1743 60.8812 51.5222 TIMING: 332840 CPU: 1008.83, 0.00292777/step Wall: 1008.83, 0.00292777/step, 0.135946 hours remaining, 206.183594 MB of memory in use. ENERGY: 332840 713.3757 2053.3615 1992.3233 107.2713 -206327.8000 18041.2769 121.7305 0.0000 34423.7562 -148874.7046 300.6312 -183298.4608 -148777.6964 299.7792 -3.4875 28.5851 557778.7078 -22.6291 -22.3592 PRESSURE: 332880 -32.9387 206.771 20.8671 172.083 -66.3046 -1.55374 -69.6374 -151.449 -114.748 GPRESSURE: 332880 10.9507 212.688 65.3724 25.2119 -47.0426 47.2043 -112.634 -233.569 -75.7542 PRESSAVG: 332880 -40.8505 -40.8953 -8.16964 -84.0624 -26.8997 57.0446 -38.6407 -50.225 102.732 GPRESSAVG: 332880 -36.8804 -37.8197 -8.87381 -84.3373 -22.2113 61.4755 -51.6627 -60.9166 95.5454 TIMING: 332880 CPU: 1008.95, 0.00294589/step Wall: 1008.95, 0.00294589/step, 0.136755 hours remaining, 206.183594 MB of memory in use. ENERGY: 332880 723.0760 2053.6628 1999.3569 116.5756 -205891.8477 17750.6169 121.2113 0.0000 34193.2272 -148934.1210 298.6180 -183127.3482 -148830.9086 300.4258 -71.3305 -37.2820 558420.6703 11.6606 12.1512 PRESSURE: 332920 -286.068 -37.681 162.353 -22.4801 -230.995 67.192 28.4163 -17.0706 -60.1162 GPRESSURE: 332920 -210.658 -23.6608 131.413 -71.6621 -225.225 44.2443 20.952 41.732 -40.6532 PRESSAVG: 332920 -57.8415 2.2345 67.3186 -9.39975 -117.469 145.078 -47.4343 16.027 15.6928 GPRESSAVG: 332920 -49.661 -1.99041 65.1082 -6.09779 -126.306 139.036 -36.4102 17.6831 14.902 TIMING: 332920 CPU: 1009.06, 0.00292805/step Wall: 1009.06, 0.00292805/step, 0.135894 hours remaining, 206.183594 MB of memory in use. ENERGY: 332920 715.6901 2061.3655 1977.5300 107.2694 -205518.5315 17241.6115 127.8711 0.0000 34270.5359 -149016.6579 299.2931 -183287.1938 -148915.5267 298.9379 -192.3931 -158.8454 558495.6790 -53.2059 -53.6882 PRESSURE: 332960 -192.087 -74.0492 210.016 -50.8327 -258.692 -70.6836 85.5258 -40.5628 12.3553 GPRESSURE: 332960 -140.995 -52.9112 212.754 -35.4515 -218.337 -103.601 68.1461 -81.1233 19.0848 PRESSAVG: 332960 -10.9549 -42.5782 102.79 -14.7337 -159.574 -11.9739 -31.7485 -38.3929 80.6781 GPRESSAVG: 332960 -15.9395 -41.496 109.069 -14.6894 -155.359 -16.5127 -31.2759 -28.8746 79.8378 TIMING: 332960 CPU: 1009.18, 0.00294545/step Wall: 1009.18, 0.00294545/step, 0.136669 hours remaining, 206.183594 MB of memory in use. ENERGY: 332960 743.4375 2090.4611 1977.7940 105.5046 -206176.7601 17616.2978 122.0963 0.0000 34486.1840 -149034.9849 301.1764 -183521.1688 -148941.6089 300.4804 -146.1414 -113.4157 557931.5518 -29.9503 -30.4870 PRESSURE: 333000 98.1543 -7.04892 96.3035 14.7078 -149.403 -50.0001 16.6862 0.436297 -319.505 GPRESSURE: 333000 171.967 -106.453 96.9509 68.3928 -141.927 -107.598 -0.0745411 -10.7123 -293.661 PRESSAVG: 333000 69.0533 -83.3102 65.4172 -56.0593 -41.2909 -53.8746 -34.9711 -13.8739 -21.4783 GPRESSAVG: 333000 66.4324 -80.7445 57.7689 -62.9639 -41.9678 -52.9198 -23.0702 -23.9718 -19.2965 TIMING: 333000 CPU: 1009.3, 0.00297464/step Wall: 1009.3, 0.00297464/step, 0.13799 hours remaining, 206.183594 MB of memory in use. ENERGY: 333000 711.7713 2009.0010 2017.8158 135.3989 -205762.9516 17601.4486 117.5812 0.0000 34149.0043 -149020.9307 298.2317 -183169.9350 -148927.3239 299.2444 -123.5845 -87.8736 557695.0484 2.0947 1.7227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 333000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 333000 WRITING COORDINATES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 333000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 333040 117.467 -316.629 -177.554 -281.699 -70.7967 -128.533 -118.027 -72.9491 91.7325 GPRESSURE: 333040 183.314 -279.348 -151.798 -178.353 -30.7807 -46.8875 -146.407 -99.5771 92.6308 PRESSAVG: 333040 4.69726 -147.057 -75.3857 -122.773 -112.643 -102.91 -79.6142 -51.0237 89.3908 GPRESSAVG: 333040 6.73587 -148.587 -71.1206 -116.403 -112.69 -90.4071 -93.9857 -57.1005 89.1273 TIMING: 333040 CPU: 1009.55, 0.00634512/step Wall: 1009.55, 0.00634512/step, 0.294272 hours remaining, 206.308594 MB of memory in use. ENERGY: 333040 732.0532 2017.0648 1998.5409 111.2465 -205977.7941 17763.3637 121.5074 0.0000 34227.2974 -149006.7203 298.9155 -183234.0177 -148912.6986 299.0650 46.1342 81.7214 557195.5538 -6.1851 -5.6089 PRESSURE: 333080 -290.39 -37.372 -19.1567 -1.91168 -159.311 -72.0922 34.2694 -64.5795 9.6411 GPRESSURE: 333080 -194.06 12.803 -58.193 22.8726 -169.163 -96.7009 59.9094 53.238 19.9052 PRESSAVG: 333080 23.5439 -77.1232 18.8732 -50.0439 -120.583 -44.8597 82.5911 -16.0954 45.7221 GPRESSAVG: 333080 20.3857 -75.8643 13.7103 -51.999 -122.699 -54.8201 83.296 -3.21615 50.1659 TIMING: 333080 CPU: 1009.67, 0.00302069/step Wall: 1009.67, 0.00302069/step, 0.140059 hours remaining, 206.308594 MB of memory in use. ENERGY: 333080 721.3530 2008.5751 1993.5905 103.1841 -205697.1972 17474.0384 109.4517 0.0000 34333.6739 -148953.3305 299.8445 -183287.0044 -148857.7411 299.4963 -146.6865 -114.4391 557095.4268 -17.1058 -17.3823 PRESSURE: 333120 -63.7125 -55.3175 -6.95599 10.1111 -11.051 144.988 55.5398 93.1416 -388.326 GPRESSURE: 333120 -27.9576 -49.9734 -62.2205 3.36621 2.14275 205.003 59.8298 84.5588 -317.184 PRESSAVG: 333120 3.00246 -18.3709 -33.4645 45.8903 89.8609 5.80195 24.4457 -14.6346 -157.033 GPRESSAVG: 333120 3.25139 -12.2569 -33.6703 47.2229 87.6692 8.91327 32.791 -19.6433 -156.205 TIMING: 333120 CPU: 1009.79, 0.00292264/step Wall: 1009.79, 0.00292264/step, 0.135481 hours remaining, 206.308594 MB of memory in use. ENERGY: 333120 743.6136 2027.5757 1979.9693 121.0040 -206035.8443 17828.2658 114.4564 0.0000 34299.1100 -148921.8495 299.5427 -183220.9595 -148820.9935 299.1370 -154.3632 -114.3331 557066.3570 -21.3898 -21.7616 PRESSURE: 333160 121.348 159.533 -230.27 197.161 130.568 73.2136 -85.8147 5.51258 10.6882 GPRESSURE: 333160 118.147 208.667 -185.769 158.706 200.261 91.5272 -7.29734 -66.9769 39.3852 PRESSAVG: 333160 -61.7959 87.1852 -132.318 136.34 113.114 229.434 -27.559 153.86 -64.3676 GPRESSAVG: 333160 -57.9239 74.0332 -131.926 140.975 112.751 230.526 -25.9173 164.637 -67.4787 TIMING: 333160 CPU: 1009.91, 0.002928/step Wall: 1009.91, 0.002928/step, 0.135697 hours remaining, 206.308594 MB of memory in use. ENERGY: 333160 714.0899 2086.3739 1977.1320 113.3079 -206167.4404 17960.2896 118.0675 0.0000 34332.1539 -148866.0257 299.8312 -183198.1796 -148772.0138 299.0881 87.5348 119.2646 556429.9574 -4.3498 -4.2172 PRESSURE: 333200 61.597 -33.4847 -117.529 -9.68006 134.762 -95.2602 31.6328 -168.429 -35.1886 GPRESSURE: 333200 82.0437 -44.1438 -166.809 -4.79767 145.82 -112.705 48.5175 -227.66 34.6238 PRESSAVG: 333200 -1.7392 20.036 -187.708 58.7603 49.4339 -57.5512 -43.7793 -115.094 -48.2719 GPRESSAVG: 333200 -4.05063 14.1928 -185.436 55.9088 50.842 -56.5284 -54.875 -125.849 -46.7405 TIMING: 333200 CPU: 1010.02, 0.00290149/step Wall: 1010.02, 0.00290149/step, 0.134436 hours remaining, 206.308594 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: 333200 711.8775 2063.4073 1982.5636 118.3423 -205869.5240 17941.6774 118.5725 0.0000 34092.0779 -148841.0054 297.7346 -182933.0833 -148745.3914 299.2056 53.7233 87.4958 557435.1306 -0.1924 0.0169 PRESSURE: 333240 125.012 118.197 -114.446 81.457 -95.183 -98.2162 13.9667 -116.374 -134.456 GPRESSURE: 333240 173.197 71.2075 -141.582 11.5972 -73.2357 -119.011 9.03425 -68.5181 -111.646 PRESSAVG: 333240 86.1072 70.0153 -151.489 65.8509 69.4298 -82.7268 -3.54268 -130.483 -101.474 GPRESSAVG: 333240 86.5779 87.3058 -150.788 59.3037 74.0369 -80.7036 -4.8606 -133.837 -106.536 TIMING: 333240 CPU: 1010.14, 0.00292377/step Wall: 1010.14, 0.00292377/step, 0.135435 hours remaining, 206.308594 MB of memory in use. ENERGY: 333240 715.4172 2095.9065 1977.8169 110.1096 -205961.0396 17854.8286 113.7040 0.0000 34142.5172 -148950.7397 298.1751 -183093.2568 -148856.4219 299.0917 -34.8755 -3.8950 557522.1634 18.0211 18.0261 PRESSURE: 333280 -67.9076 5.16975 -66.7587 -70.1018 -149.736 -251.298 38.5985 -114.72 -289.13 GPRESSURE: 333280 -52.5136 53.9036 -36.8592 -65.5886 -134.565 -310.622 4.1749 -59.6746 -206.302 PRESSAVG: 333280 32.1733 34.6434 -82.8103 -38.3446 -107.588 -160.453 29.814 -111.426 3.04478 GPRESSAVG: 333280 32.3963 23.0099 -87.2919 -30.2612 -118.43 -170.56 40.2716 -107.882 15.0213 TIMING: 333280 CPU: 1010.26, 0.00292752/step Wall: 1010.26, 0.00292752/step, 0.135577 hours remaining, 206.308594 MB of memory in use. ENERGY: 333280 725.5895 2085.3822 1974.4806 106.9822 -206093.7828 17734.1756 118.0776 0.0000 34371.3782 -148977.7169 300.1738 -183349.0950 -148877.8118 299.2302 -168.9244 -131.1267 557658.5805 -24.1233 -23.6709 PRESSURE: 333320 -115.329 -22.4739 -48.7693 -83.8729 164.413 55.0776 8.14841 213.923 -81.3357 GPRESSURE: 333320 -30.3263 25.3345 -122.444 -67.1092 111.07 64.7803 47.6634 202.022 -3.1255 PRESSAVG: 333320 -71.4099 -50.9135 -118.71 -107.894 -100.677 -112.071 -43.5618 40.775 81.4393 GPRESSAVG: 333320 -75.4134 -38.9495 -111.83 -114.887 -95.0129 -101.63 -49.9181 40.6572 79.5823 TIMING: 333320 CPU: 1010.38, 0.00294775/step Wall: 1010.38, 0.00294775/step, 0.136481 hours remaining, 206.308594 MB of memory in use. ENERGY: 333320 727.2890 2021.4244 1961.9339 112.3047 -206071.0186 17938.1575 120.1585 0.0000 34186.7088 -149003.0417 298.5610 -183189.7506 -148905.8896 299.1782 -10.7503 25.8726 556904.2424 -30.2160 -30.2813 PRESSURE: 333360 216.753 -65.6702 5.45471 -112.126 44.5771 -35.784 -51.4838 67.9679 -69.8921 GPRESSURE: 333360 291.689 11.2412 77.9907 -61.487 -4.43882 -34.584 -117.448 104.741 -3.02808 PRESSAVG: 333360 34.4781 72.171 91.2562 12.4706 43.8691 -159.844 97.6282 -30.7188 7.98456 GPRESSAVG: 333360 31.0225 67.3937 98.1511 8.96641 42.5388 -172.959 92.2766 -23.7428 11.361 TIMING: 333360 CPU: 1010.49, 0.00288448/step Wall: 1010.49, 0.00288448/step, 0.13352 hours remaining, 206.308594 MB of memory in use. ENERGY: 333360 673.4925 2089.6620 1953.2436 102.4815 -205943.1458 17837.4953 119.3891 0.0000 34228.0087 -148939.3731 298.9217 -183167.3818 -148846.0577 298.8673 63.8125 94.7405 556142.9743 28.7773 28.3074 PRESSURE: 333400 198.34 33.6569 -16.9857 65.3318 158.289 -56.2885 -128.453 56.305 -24.7233 GPRESSURE: 333400 216.855 28.7442 -38.2336 31.7274 218.205 -120.456 -153.573 57.0392 0.509738 PRESSAVG: 333400 179.226 6.22729 -46.5642 8.20027 -66.4197 15.1108 -130.478 118.497 -6.82981 GPRESSAVG: 333400 183.276 9.91818 -52.093 10.7307 -62.5096 26.4117 -127.32 106.671 -13.7953 TIMING: 333400 CPU: 1010.61, 0.00296015/step Wall: 1010.61, 0.00296015/step, 0.136989 hours remaining, 206.308594 MB of memory in use. ENERGY: 333400 718.5514 2054.6823 1995.1138 113.6207 -205944.4562 17886.4258 109.7532 0.0000 34097.1389 -148969.1702 297.7788 -183066.3091 -148878.8650 299.3560 110.6354 145.1899 555939.4439 35.3254 35.6571 PRESSURE: 333440 126.756 -26.0503 51.7785 29.7012 -94.1008 -127.585 -76.812 -18.2803 -33.2067 GPRESSURE: 333440 150.476 9.95303 108.754 12.089 -66.5505 -209.863 -105.538 -45.5509 9.35086 PRESSAVG: 333440 -11.8022 25.0394 65.5646 66.9275 -11.5225 -106.289 -54.1885 3.53323 -103.793 GPRESSAVG: 333440 -16.9366 15.8413 64.65 67.1695 -9.48541 -109.258 -54.0752 13.1549 -100.395 TIMING: 333440 CPU: 1010.73, 0.00299164/step Wall: 1010.73, 0.00299164/step, 0.138413 hours remaining, 206.308594 MB of memory in use. ENERGY: 333440 722.2267 2078.7255 1977.9871 113.5425 -205901.7661 17597.1983 106.9025 0.0000 34366.0585 -148939.1250 300.1273 -183305.1835 -148843.6601 299.4660 -0.1837 31.0922 556446.1287 -42.3725 -42.2722 PRESSURE: 333480 -120.755 36.0997 -34.5306 150.729 -70.2285 68.2931 -197.934 264.485 189.562 GPRESSURE: 333480 -71.1765 104.177 -108.968 52.3562 6.27257 34.459 -158.699 300.913 161.374 PRESSAVG: 333480 19.7366 -63.6955 27.9006 24.5988 -27.3773 -77.2875 -118.045 78.9708 57.0956 GPRESSAVG: 333480 20.1608 -63.2723 15.9968 27.34 -27.9107 -74.5087 -110.66 71.5906 57.0004 TIMING: 333480 CPU: 1010.85, 0.00292878/step Wall: 1010.85, 0.00292878/step, 0.135472 hours remaining, 206.308594 MB of memory in use. ENERGY: 333480 706.7219 2089.8098 1949.4537 111.4149 -205755.3180 17632.1360 114.4590 0.0000 34165.0577 -148986.2651 298.3719 -183151.3228 -148890.8655 298.9421 -0.4739 32.1567 556222.1273 16.4850 16.4168 PRESSURE: 333520 328.99 -285.803 127.993 -180.144 129.064 6.80437 -95.144 99.3234 -128.11 GPRESSURE: 333520 349.877 -195.695 101.172 -240.301 148.179 21.431 -47.6117 72.8559 -69.059 PRESSAVG: 333520 4.05262 -97.5514 207.797 15.2927 90.8994 59.3495 1.55075 208.737 -49.2038 GPRESSAVG: 333520 3.39178 -90.4427 218.164 20.8145 92.0659 58.0227 -8.70016 208.175 -49.6637 TIMING: 333520 CPU: 1010.97, 0.00299125/step Wall: 1010.97, 0.00299125/step, 0.138329 hours remaining, 206.308594 MB of memory in use. ENERGY: 333520 692.0089 2083.0360 1960.5021 113.8661 -206121.3587 17875.0664 108.7346 0.0000 34399.4907 -148888.6540 300.4193 -183288.1447 -148793.9674 299.8078 109.9810 142.9992 556582.6531 15.2494 15.2647 PRESSURE: 333560 -172.261 -117.133 53.4395 -75.7378 96.8073 13.8798 -73.2423 -21.8359 18.905 GPRESSURE: 333560 -146.231 -73.9479 -30.0226 -91.0082 118.734 30.3606 -30.8417 -25.2036 64.3626 PRESSAVG: 333560 -28.9708 -249.165 70.6422 -172.587 1.29364 -37.3684 -102.09 -4.5601 -71.5663 GPRESSAVG: 333560 -23.8064 -246.916 67.5618 -179.056 -2.39069 -31.0917 -98.6306 -2.13113 -73.3594 TIMING: 333560 CPU: 1011.08, 0.00292995/step Wall: 1011.08, 0.00292995/step, 0.135461 hours remaining, 206.308594 MB of memory in use. ENERGY: 333560 733.2614 2031.0452 1990.4839 115.7691 -206176.8055 17866.2847 113.7568 0.0000 34386.4086 -148939.7957 300.3051 -183326.2044 -148839.0138 300.4207 -18.8495 12.2886 556791.9263 -33.0811 -33.1855 PRESSURE: 333600 -0.311214 67.2064 53.0158 40.3194 -260.375 44.5139 -18.6511 -47.0804 -269.825 GPRESSURE: 333600 14.374 58.1026 35.556 49.0514 -191.522 26.806 -66.2831 -63.2861 -254.936 PRESSAVG: 333600 -65.5238 -100.573 6.70134 -102.921 155.138 81.5871 -84.1282 -0.566215 -8.85654 GPRESSAVG: 333600 -63.7403 -109.688 14.7279 -103.676 155.888 74.0804 -90.9295 -3.60635 -11.5179 TIMING: 333600 CPU: 1011.2, 0.00293247/step Wall: 1011.2, 0.00293247/step, 0.135545 hours remaining, 206.308594 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: 333600 738.2922 2060.6701 1941.2102 113.5883 -205856.2893 17679.1820 125.8818 0.0000 34347.1966 -148850.2682 299.9626 -183197.4648 -148748.5523 300.2062 -176.8371 -144.0280 557214.1107 26.9192 26.8766 PRESSURE: 333640 -168.346 -71.1415 -217.933 -166.658 -49.453 208.825 -239.884 40.4059 3.69985 GPRESSURE: 333640 -179.897 -63.5941 -150.304 -128.142 14.0117 143.721 -148.834 33.4569 47.2134 PRESSAVG: 333640 -37.7069 80.1748 -46.5101 14.0854 -46.1887 95.0254 -102.289 -20.3855 17.7157 GPRESSAVG: 333640 -40.4144 78.0971 -53.6212 22.7227 -46.2211 98.822 -94.4652 -19.9489 20.751 TIMING: 333640 CPU: 1011.32, 0.00291854/step Wall: 1011.32, 0.00291854/step, 0.134869 hours remaining, 206.308594 MB of memory in use. ENERGY: 333640 728.2812 2074.1613 1968.9937 112.4818 -206073.7644 17708.1618 127.6024 0.0000 34583.2132 -148770.8690 302.0238 -183354.0822 -148673.5000 300.9699 -71.3663 -39.5573 556696.0950 -22.0600 -21.9615 PRESSURE: 333680 76.3573 193.218 -160.122 77.647 57.3579 48.5372 -18.9558 -84.5218 23.0801 GPRESSURE: 333680 83.6108 217.009 -138.099 27.3334 94.2174 19.5617 -61.2608 -64.1364 81.7137 PRESSAVG: 333680 4.34236 96.4017 -132.323 -14.2285 149.204 181.149 -76.298 -6.61052 -107.011 GPRESSAVG: 333680 6.36752 103.132 -140.28 -15.2716 151.477 172.185 -82.6091 -8.20428 -110.357 TIMING: 333680 CPU: 1011.44, 0.00294218/step Wall: 1011.44, 0.00294218/step, 0.135929 hours remaining, 206.308594 MB of memory in use. ENERGY: 333680 722.5113 2044.3275 1973.8483 108.7050 -205761.9100 17853.2997 129.7982 0.0000 34165.5520 -148763.8681 298.3763 -182929.4200 -148672.6463 300.4918 52.2651 86.5140 556067.0229 15.5120 15.8292 PRESSURE: 333720 56.2577 241.844 -246.465 141.599 -18.4278 -53.725 14.2199 -134.553 -85.3864 GPRESSURE: 333720 37.2608 208.84 -146.171 104.143 25.7971 -76.0859 13.2184 -125.498 -18.4075 PRESSAVG: 333720 70.7265 155.003 -136.365 60.6273 -15.2018 3.32679 81.4624 -96.6145 -70.6163 GPRESSAVG: 333720 72.4286 157.489 -129.052 53.4802 -18.179 3.16233 84.5135 -90.1196 -70.749 TIMING: 333720 CPU: 1011.55, 0.00290138/step Wall: 1011.55, 0.00290138/step, 0.134011 hours remaining, 206.308594 MB of memory in use. ENERGY: 333720 728.2493 2061.2541 1968.3308 118.8831 -205809.1439 17791.8752 122.4112 0.0000 34395.5929 -148622.5472 300.3853 -183018.1401 -148525.9403 299.5831 -15.8522 14.8835 556597.9752 -5.0305 -5.4998 PRESSURE: 333760 18.0808 125.481 -202.765 81.2847 -65.6884 132.62 -18.447 86.9306 57.395 GPRESSURE: 333760 70.4609 82.9542 -208.703 116.488 -26.8698 62.2475 14.6161 47.797 73.101 PRESSAVG: 333760 90.2112 -46.1304 -173.58 -129.173 28.2082 59.6485 70.6783 5.49951 -76.9281 GPRESSAVG: 333760 90.8401 -57.3258 -168.305 -117.883 25.0132 67.4883 77.2741 -2.3238 -75.2381 TIMING: 333760 CPU: 1011.67, 0.00289478/step Wall: 1011.67, 0.00289478/step, 0.133675 hours remaining, 206.308594 MB of memory in use. ENERGY: 333760 733.4543 2044.8367 2004.5643 130.3794 -205759.8801 17707.9576 113.4164 0.0000 34386.5025 -148638.7690 300.3059 -183025.2715 -148540.0608 300.1348 3.2625 38.8974 557026.4335 13.8304 13.5384 PRESSURE: 333800 -131.315 -128.737 -85.5609 -132.559 197.742 44.751 -64.3892 5.44198 -304.885 GPRESSURE: 333800 -84.7729 -153.406 -61.8088 -183.699 217.845 25.6472 -135.694 41.7174 -255.163 PRESSAVG: 333800 -30.6899 -53.3319 -111.212 -76.1417 51.5081 109.167 -4.37351 51.3068 -63.2861 GPRESSAVG: 333800 -33.2414 -45.4749 -113.168 -89.8199 48.2579 111.958 -8.72647 60.933 -56.5964 TIMING: 333800 CPU: 1011.78, 0.00287632/step Wall: 1011.78, 0.00287632/step, 0.13279 hours remaining, 206.308594 MB of memory in use. ENERGY: 333800 709.4890 2039.6090 1983.5990 113.5740 -205591.0345 17556.7749 128.6753 0.0000 34442.9593 -148616.3540 300.7989 -183059.3133 -148523.3154 299.7558 -79.4859 -40.6972 556455.4713 -14.1559 -13.8600 PRESSURE: 333840 3.65744 -64.2266 -86.4161 -51.9658 98.0648 -174.016 -153.136 -110.391 -89.1378 GPRESSURE: 333840 36.2373 -118.772 -94.1168 -21.3071 177.728 -221.524 -154.631 -140.251 -100.371 PRESSAVG: 333840 16.4856 -109.775 -72.0578 -94.557 -58.3779 -17.6724 -108.035 5.33557 -197.509 GPRESSAVG: 333840 14.8132 -109.915 -83.7726 -86.7619 -58.0898 -29.4546 -102.191 4.01616 -197.728 TIMING: 333840 CPU: 1011.9, 0.00288827/step Wall: 1011.9, 0.00288827/step, 0.13331 hours remaining, 206.308594 MB of memory in use. ENERGY: 333840 722.6648 2038.6437 1976.8114 117.6653 -205826.7993 17601.3188 121.9285 0.0000 34542.5971 -148705.1697 301.6691 -183247.7668 -148614.7463 300.3038 4.1948 37.8647 554935.8383 -79.8003 -80.3348 PRESSURE: 333880 202.776 -51.8497 -102.468 -51.0904 -18.477 -34.356 -200.773 59.3163 96.6692 GPRESSURE: 333880 205.811 -117.202 -149.384 -21.3578 24.1963 -50.9933 -135.228 109.635 147.424 PRESSAVG: 333880 37.1477 -46.7102 -81.8491 -32.3629 -78.282 -105.618 -174.414 -29.1998 20.4113 GPRESSAVG: 333880 41.3643 -49.9658 -68.1043 -27.8734 -77.9008 -97.5329 -183.295 -26.8457 17.4795 TIMING: 333880 CPU: 1012.01, 0.0028957/step Wall: 1012.01, 0.0028957/step, 0.133621 hours remaining, 206.308594 MB of memory in use. ENERGY: 333880 734.4106 2067.1400 1957.1019 125.5349 -205691.0018 17741.4888 105.7437 0.0000 34289.8821 -148669.6998 299.4621 -182959.5819 -148562.9699 299.8307 93.6562 125.8105 555240.6830 -6.9077 -6.3524 PRESSURE: 333920 -215.954 26.6279 -17.4208 -6.04658 113.296 49.1114 -23.8863 38.3351 -139.042 GPRESSURE: 333920 -199.668 70.6261 -36.0652 3.05491 165.629 54.1256 50.1505 -13.3363 -105.711 PRESSAVG: 333920 25.1722 29.5974 -109.563 10.4428 87.2861 37.3335 -152.594 73.9072 -34.7058 GPRESSAVG: 333920 21.325 37.721 -113.202 -7.47804 97.5927 42.4795 -147.672 60.5518 -42.0938 TIMING: 333920 CPU: 1012.13, 0.00288301/step Wall: 1012.13, 0.00288301/step, 0.133003 hours remaining, 206.308594 MB of memory in use. ENERGY: 333920 756.5104 2057.5104 1959.4562 118.6913 -205714.6822 17683.2347 118.3833 0.0000 34273.9284 -148746.9675 299.3227 -183020.8959 -148654.4617 299.6046 -80.5665 -46.5836 556402.0706 25.9175 25.6080 PRESSURE: 333960 -171.853 -145.105 54.6102 -156.136 -129.812 24.8271 -0.797847 -44.6316 -143.993 GPRESSURE: 333960 -174.051 -62.4938 107.597 -201.456 -124.734 -10.1664 -1.16439 -18.3756 -41.0026 PRESSAVG: 333960 -33.5363 -87.3091 16.08 -115.803 2.71984 48.2593 -16.4734 -4.01831 -37.2392 GPRESSAVG: 333960 -31.4897 -77.5713 22.2627 -112.955 -2.73593 43.8906 -11.0444 5.39189 -30.9734 TIMING: 333960 CPU: 1012.24, 0.00288811/step Wall: 1012.24, 0.00288811/step, 0.133206 hours remaining, 206.308594 MB of memory in use. ENERGY: 333960 757.7631 2035.7813 1969.0174 106.8319 -205549.5344 17541.7153 125.6990 0.0000 34281.8882 -148730.8382 299.3923 -183012.7264 -148642.4495 299.6383 -148.5524 -113.2625 556157.6882 -22.6852 -21.7330 PRESSURE: 334000 -43.7134 -112.987 31.308 -138.061 51.4467 -164.342 -49.2492 -164.047 61.9757 GPRESSURE: 334000 -22.092 -74.6388 9.42223 -203.067 109.115 -230.56 -129.861 -158.202 82.0842 PRESSAVG: 334000 -34.6492 -109.542 31.1902 -118.474 -20.516 -36.534 -28.439 -75.3277 61.4154 GPRESSAVG: 334000 -34.0119 -124.571 26.0806 -117.639 -19.2821 -41.8583 -31.1821 -78.8044 57.3373 TIMING: 334000 CPU: 1012.36, 0.00295719/step Wall: 1012.36, 0.00295719/step, 0.136359 hours remaining, 206.308594 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: 334000 728.4334 2036.8991 1977.7330 120.5778 -205634.5275 17581.3864 117.7968 0.0000 34293.5319 -148778.1690 299.4939 -183071.7010 -148679.6692 300.4951 23.2363 56.3690 556177.9073 2.0834 1.3478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 334000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 334000 WRITING COORDINATES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 334000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 334040 -13.3383 -25.3208 185.124 -42.8124 -122.149 17.1584 -13.8586 62.8359 137.095 GPRESSURE: 334040 48.7029 52.0732 200.915 -123.096 -80.7453 -13.3457 17.7445 97.5928 133.371 PRESSAVG: 334040 -83.6392 -57.2049 65.0924 -84.2385 131.361 -84.3122 -80.9074 -56.1928 52.4367 GPRESSAVG: 334040 -80.674 -46.0282 64.713 -87.6077 131.207 -72.401 -80.376 -56.065 50.2143 TIMING: 334040 CPU: 1012.5, 0.00333702/step Wall: 1012.5, 0.00333702/step, 0.153837 hours remaining, 206.308594 MB of memory in use. ENERGY: 334040 781.4303 2056.8902 1977.1051 121.3796 -205682.0213 17641.2545 113.5712 0.0000 34208.2099 -148782.1806 298.7488 -182990.3904 -148687.2113 299.2178 0.5360 33.7763 556530.4068 33.3862 33.5826 PRESSURE: 334080 -166.945 -124.279 73.9617 -109.042 -159.346 -250.55 -106.531 -181.326 146.545 GPRESSURE: 334080 -135.379 -133.138 217.242 -45.4756 -82.0025 -209.005 -83.4151 -232.657 132.197 PRESSAVG: 334080 8.31962 37.466 179.808 34.6186 -101.695 -101.038 -15.7374 -48.32 153.096 GPRESSAVG: 334080 3.47447 28.5342 185.184 40.8814 -102.732 -106.962 -22.3981 -43.1921 157.477 TIMING: 334080 CPU: 1012.61, 0.00289777/step Wall: 1012.61, 0.00289777/step, 0.133555 hours remaining, 206.308594 MB of memory in use. ENERGY: 334080 736.8228 2077.0183 1990.6446 118.2245 -205812.3632 17542.8161 114.2941 0.0000 34503.7735 -148728.7694 301.3300 -183232.5428 -148630.3783 299.1404 -59.9152 -28.3951 557338.9128 19.9069 19.4068 PRESSURE: 334120 -235.33 89.3032 221.435 119.498 -33.3249 -247.68 145.545 -46.8905 -158.114 GPRESSURE: 334120 -247.43 8.69261 100.549 177.527 -33.4166 -182.424 185.361 -95.3335 -62.9939 PRESSAVG: 334120 -127.974 6.55119 120.392 42.4109 -31.7191 -206.857 -1.32467 -74.065 99.1347 GPRESSAVG: 334120 -124.206 10.319 122.321 44.7356 -30.8969 -205.863 11.6052 -82.2572 94.962 TIMING: 334120 CPU: 1012.73, 0.00291925/step Wall: 1012.73, 0.00291925/step, 0.134512 hours remaining, 206.308594 MB of memory in use. ENERGY: 334120 705.4315 2095.0028 1962.5039 121.4001 -205601.0563 17369.6127 114.5262 0.0000 34549.6600 -148682.9191 301.7308 -183232.5792 -148586.5911 300.8241 -142.2564 -114.6134 557926.9797 -20.1862 -20.0469 PRESSURE: 334160 342.997 -137.083 105.965 -93.0041 -130.293 -225.222 10.2314 -49.2344 328.747 GPRESSURE: 334160 360.761 -150.602 27.572 -128.88 -69.8333 -311.499 52.1309 -76.7979 350.836 PRESSAVG: 334160 17.8986 2.2906 113.464 37.9714 -4.20965 -189.612 30.1668 3.79588 -14.5426 GPRESSAVG: 334160 19.9896 -1.16138 105.761 34.7205 -6.47722 -191.691 17.9081 11.6641 -13.6992 TIMING: 334160 CPU: 1012.84, 0.0028915/step Wall: 1012.84, 0.0028915/step, 0.133202 hours remaining, 206.308594 MB of memory in use. ENERGY: 334160 726.4537 2054.8464 1981.1230 128.1985 -205846.7259 17968.2904 105.6560 0.0000 34158.9477 -148723.2101 298.3186 -182882.1578 -148635.3600 299.8469 180.4835 213.9211 557305.4695 -0.2846 -0.0623 PRESSURE: 334200 27.1596 69.5105 172.135 82.0083 155.498 -198.06 96.9047 -74.4222 -179.354 GPRESSURE: 334200 71.34 21.6705 156.373 142.546 154.151 -172.228 101.909 -2.81413 -127.212 PRESSAVG: 334200 17.7553 -43.2119 113.021 -11.9264 -88.0944 -231.168 16.2412 -63.527 74.5646 GPRESSAVG: 334200 14.6211 -60.3967 106.724 -0.238533 -83.675 -231.249 22.6238 -67.1251 74.0702 TIMING: 334200 CPU: 1012.96, 0.00291906/step Wall: 1012.96, 0.00291906/step, 0.134439 hours remaining, 206.308594 MB of memory in use. ENERGY: 334200 742.5428 2178.8986 1958.4524 110.4584 -205926.8593 17913.6274 116.5261 0.0000 34273.0250 -148633.3286 299.3149 -182906.3536 -148541.4491 299.4681 1.1014 32.7595 557982.9330 1.4085 1.6721 PRESSURE: 334240 73.7137 122.507 94.6896 112.599 97.138 18.2142 31.0832 -48.0453 -47.1147 GPRESSURE: 334240 116.189 51.4072 143.77 138.621 110.908 -25.8687 -40.0555 -11.7388 5.15587 PRESSAVG: 334240 85.2028 32.0244 123.208 28.5968 125.003 15.5941 45.924 41.9772 -51.4452 GPRESSAVG: 334240 83.9119 49.5544 128.511 11.6034 120.153 18.0007 47.7264 47.587 -46.1445 TIMING: 334240 CPU: 1013.08, 0.00292254/step Wall: 1013.08, 0.00292254/step, 0.134567 hours remaining, 206.308594 MB of memory in use. ENERGY: 334240 715.7415 2089.9708 1964.6040 104.5989 -205819.5696 17763.7075 117.3893 0.0000 34376.8820 -148686.6755 300.2219 -183063.5575 -148600.3628 300.7848 41.2457 77.4176 557123.9803 52.9200 52.6402 PRESSURE: 334280 182.546 11.3266 120.847 -9.06103 28.7903 114.483 28.9713 -70.1435 180.16 GPRESSURE: 334280 229.561 23.0685 201.545 27.4255 70.7976 88.8485 -82.2352 -52.2553 172.028 PRESSAVG: 334280 3.07829 64.7263 98.5113 43.1764 -81.1383 -3.53053 25.5238 -122.924 -23.8294 GPRESSAVG: 334280 7.72161 67.5664 104.592 43.6166 -80.0714 -14.6827 14.9531 -118.629 -29.9319 TIMING: 334280 CPU: 1013.2, 0.00292697/step Wall: 1013.2, 0.00292697/step, 0.134738 hours remaining, 206.308594 MB of memory in use. ENERGY: 334280 713.6028 2087.7682 1965.7178 113.2837 -205877.3353 17910.8060 116.7125 0.0000 34380.7179 -148588.7263 300.2554 -182969.4443 -148494.8351 299.8196 130.4989 157.4621 556962.5020 -33.9631 -34.0939 PRESSURE: 334320 -278.489 167.25 154.838 138.566 -125.977 -21.865 50.5905 -137.663 -64.1705 GPRESSURE: 334320 -261.143 172.932 130.338 110.105 -66.9543 46.0418 -6.31181 -186.38 -39.8613 PRESSAVG: 334320 -105.823 -32.4704 89.3539 -62.1327 49.9827 63.1044 -6.89894 -106.048 27.9745 GPRESSAVG: 334320 -107.898 -39.4719 82.8997 -52.6699 47.55 71.1575 -4.98861 -106.799 32.1464 TIMING: 334320 CPU: 1013.31, 0.00287021/step Wall: 1013.31, 0.00287021/step, 0.132093 hours remaining, 206.308594 MB of memory in use. ENERGY: 334320 752.0130 2090.6317 1960.7143 104.2683 -205789.5248 17646.7598 112.2342 0.0000 34447.2205 -148675.6829 300.8361 -183122.9034 -148579.4854 300.2583 -156.2123 -122.6530 558018.0076 -9.2884 -9.4006 PRESSURE: 334360 -478.384 -61.6778 304.591 -25.0651 -351.604 6.3396 162.997 30.6325 -29.142 GPRESSURE: 334360 -428.028 -116.09 262.702 -26.6304 -298.501 11.7794 164.067 32.3683 -43.1165 PRESSAVG: 334360 -149.739 33.9437 118.176 44.1763 97.0026 15.529 -0.19818 -27.3433 85.3223 GPRESSAVG: 334360 -155.339 32.2165 116.252 41.3568 102.339 16.113 5.33995 -34.077 83.7868 TIMING: 334360 CPU: 1013.43, 0.00290189/step Wall: 1013.43, 0.00290189/step, 0.133519 hours remaining, 206.308594 MB of memory in use. ENERGY: 334360 757.9023 2083.1740 1974.7217 120.4465 -205246.3078 17281.4360 122.3175 0.0000 34151.1400 -148755.1698 298.2504 -182906.3098 -148657.1707 299.6707 -286.3767 -256.5484 559284.4947 10.8619 10.2621 PRESSURE: 334400 -456.367 -218.657 29.4025 -172.406 -93.2065 1.5159 -63.4001 44.2326 46.3898 GPRESSURE: 334400 -420.364 -110.021 75.27 -271.435 -137.739 48.9463 -106.398 40.4652 146.926 PRESSAVG: 334400 -151.221 -104.153 130.867 -61.0554 -23.0986 -74.8348 4.58524 -34.2757 247.727 GPRESSAVG: 334400 -145.566 -99.2522 130.993 -67.8271 -29.8712 -79.4256 1.72899 -33.5904 248.659 TIMING: 334400 CPU: 1013.54, 0.00289241/step Wall: 1013.54, 0.00289241/step, 0.133051 hours remaining, 206.308594 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: 334400 736.9040 2059.9098 1969.3608 105.5121 -205630.0969 17462.0361 112.7284 0.0000 34369.0090 -148814.6368 300.1531 -183183.6458 -148719.5274 299.7787 -167.7280 -137.0587 558443.5428 24.4693 24.4074 PRESSURE: 334440 -287.94 -137.432 -72.5992 -96.002 -446.434 -259.731 -91.7886 -163.094 -393.139 GPRESSURE: 334440 -287.574 -208.19 -70.3991 -96.1583 -392.608 -274.54 -180.615 -161.547 -348.161 PRESSAVG: 334440 -91.3071 -125.45 27.9393 -88.0592 -85.6573 -63.0745 -48.4927 13.7337 173.684 GPRESSAVG: 334440 -90.3045 -127.389 34.9003 -77.4776 -78.149 -56.3499 -42.8629 11.6141 166.417 TIMING: 334440 CPU: 1013.66, 0.00292345/step Wall: 1013.66, 0.00292345/step, 0.134446 hours remaining, 206.308594 MB of memory in use. ENERGY: 334440 754.7332 2069.4435 1973.4455 112.1157 -205533.8540 17344.4906 107.3348 0.0000 34481.0493 -148691.2414 301.1316 -183172.2907 -148596.1413 300.3520 -375.8378 -342.7808 559767.2506 -1.0936 -0.6787 PRESSURE: 334480 -38.8753 -35.7258 31.5801 21.1652 275.963 98.232 102.428 87.9595 -65.909 GPRESSURE: 334480 10.6577 -1.91511 -27.8881 10.332 250.982 38.4286 152.961 70.8347 1.16869 PRESSAVG: 334480 -43.6898 -134.657 -8.33805 -83.0565 -88.6068 -116.779 35.3306 -63.1344 -45.2028 GPRESSAVG: 334480 -42.4403 -132.11 -13.34 -92.3036 -93.0977 -124.058 41.8689 -56.5658 -42.7457 TIMING: 334480 CPU: 1013.78, 0.00291077/step Wall: 1013.78, 0.00291077/step, 0.133831 hours remaining, 206.308594 MB of memory in use. ENERGY: 334480 713.1565 2084.8394 1971.2228 119.3005 -206186.5323 17947.0187 107.2477 0.0000 34699.1578 -148544.5890 303.0364 -183243.7468 -148448.7319 300.6665 57.0596 87.6029 557347.3244 -59.1665 -59.4279 PRESSURE: 334520 -112.113 -272.937 30.5849 -202.631 145.804 174.926 127.013 112.845 104.27 GPRESSURE: 334520 -116.076 -225.494 -74.8302 -186.905 242.671 129.713 183.574 181.91 116.018 PRESSAVG: 334520 -25.738 -98.6189 -122.739 -39.5786 191.229 140.954 -36.8491 86.0327 69.9743 GPRESSAVG: 334520 -28.2694 -94.4307 -124.262 -38.9929 194.561 137.169 -50.3268 87.2401 69.9498 TIMING: 334520 CPU: 1013.89, 0.00293364/step Wall: 1013.89, 0.00293364/step, 0.13485 hours remaining, 206.308594 MB of memory in use. ENERGY: 334520 734.6673 2090.6538 1993.7854 114.1516 -205888.2747 17999.0412 115.7573 0.0000 34371.3508 -148468.8673 300.1736 -182840.2181 -148373.3503 301.0484 45.9870 80.8709 557552.7496 78.4884 78.7472 PRESSURE: 334560 19.0307 21.7373 103.754 97.1773 117.362 71.5972 137.695 -25.1313 144.634 GPRESSURE: 334560 83.4958 0.253142 30.662 6.53315 131.061 36.9977 195.062 -16.5381 167.948 PRESSAVG: 334560 -25.6208 -146.622 7.17437 -64.5735 -59.2317 96.3178 87.4085 11.6899 121.443 GPRESSAVG: 334560 -26.034 -158.995 10.2043 -58.8739 -64.0282 102.179 83.9157 16.039 125.708 TIMING: 334560 CPU: 1014.01, 0.00290482/step Wall: 1014.01, 0.00290482/step, 0.133493 hours remaining, 206.308594 MB of memory in use. ENERGY: 334560 730.6074 2071.9299 1963.3669 108.6039 -206031.6175 18065.2405 117.4465 0.0000 34543.0593 -148431.3631 301.6731 -182974.4224 -148331.3340 301.6128 93.6756 127.5016 557735.4836 12.1970 11.8820 PRESSURE: 334600 170.013 29.814 -58.8204 34.2133 211.972 -41.4801 -36.9161 -81.6133 57.8297 GPRESSURE: 334600 157.824 87.1238 -81.9897 140.933 229.757 -173.052 -28.9148 -25.7988 154.481 PRESSAVG: 334600 9.85448 84.7236 -52.9895 123.773 68.7775 33.1343 -35.8912 -37.3913 3.66123 GPRESSAVG: 334600 9.1933 84.9629 -58.6555 128.999 70.1004 35.7776 -30.6693 -44.216 4.15934 TIMING: 334600 CPU: 1014.13, 0.00295805/step Wall: 1014.13, 0.00295805/step, 0.135906 hours remaining, 206.308594 MB of memory in use. ENERGY: 334600 719.2619 2105.1083 1960.2879 113.3506 -205903.3407 17961.3663 110.2117 0.0000 34525.7273 -148408.0267 301.5218 -182933.7541 -148314.0676 301.6737 146.6049 180.6875 558031.7264 27.4311 27.8177 PRESSURE: 334640 -122.302 113.551 165.446 99.6199 -199.826 13.4725 252.611 137.16 193.8 GPRESSURE: 334640 -112.295 110.553 158.745 103.179 -155.715 58.5684 278.295 108.255 242.411 PRESSAVG: 334640 -1.39761 -53.1254 -123.768 -65.7078 9.03483 -46.4034 -66.2936 -3.19087 80.3222 GPRESSAVG: 334640 -3.16021 -48.3725 -117.676 -71.1295 10.3374 -50.8688 -71.5702 -7.07547 79.6634 TIMING: 334640 CPU: 1014.25, 0.00297847/step Wall: 1014.25, 0.00297847/step, 0.136811 hours remaining, 206.308594 MB of memory in use. ENERGY: 334640 755.3929 2074.9027 1975.2453 114.3028 -205719.4520 17776.0902 115.4171 0.0000 34441.1049 -148466.9960 300.7827 -182908.1010 -148360.8049 301.0733 -42.7761 -8.5330 558370.2862 29.3198 28.9468 PRESSURE: 334680 -262.241 -72.9819 16.9966 -107.066 -37.0814 -155.008 107.172 -82.3722 -462.551 GPRESSURE: 334680 -196.562 -79.3436 58.8211 -33.8526 -30.7015 -40.0841 50.5726 -57.8801 -437.407 PRESSAVG: 334680 142.654 0.417037 -51.6566 -21.6594 -134.963 -87.8177 47.2844 22.7098 83.1346 GPRESSAVG: 334680 144.169 -3.5634 -46.5004 -19.2181 -133.802 -77.7318 52.4995 23.5469 80.8814 TIMING: 334680 CPU: 1014.37, 0.00297655/step Wall: 1014.37, 0.00297655/step, 0.13669 hours remaining, 206.308594 MB of memory in use. ENERGY: 334680 763.2322 2097.2633 1967.9873 115.6726 -205431.9693 17539.3903 119.5812 0.0000 34380.1137 -148448.7287 300.2501 -182828.8424 -148358.8099 301.1337 -253.9578 -221.5569 558451.0056 30.2751 30.4161 PRESSURE: 334720 -268.781 -123.667 -18.4906 -134.902 -59.2406 -194.965 66.7018 -228.654 -411.343 GPRESSURE: 334720 -265.665 -239.916 -57.5228 -134.561 -12.4632 -185.381 33.1719 -170.906 -362.788 PRESSAVG: 334720 -89.9337 -35.7567 28.1491 -70.7622 41.4941 -119.116 123.31 -80.0508 109.316 GPRESSAVG: 334720 -93.3018 -37.7101 28.8317 -73.0074 43.3369 -120.887 119.074 -81.9933 110.604 TIMING: 334720 CPU: 1014.48, 0.00296534/step Wall: 1014.48, 0.00296534/step, 0.136142 hours remaining, 206.308594 MB of memory in use. ENERGY: 334720 738.6652 2069.4618 1976.4801 113.1954 -205226.4433 17380.9870 126.8158 0.0000 34363.4926 -148457.3453 300.1049 -182820.8380 -148362.1619 300.5536 -246.4550 -213.6388 558268.7510 20.2920 20.2130 PRESSURE: 334760 -181.023 -26.2319 79.0074 -9.3852 -21.1426 -15.9756 66.0579 -87.5969 -209.901 GPRESSURE: 334760 -114.063 102.309 51.8327 0.819705 -19.445 -5.91348 25.1472 -124.379 -184.515 PRESSAVG: 334760 -54.3305 12.8818 -126.014 18.4794 103.141 -18.9682 -80.6068 -98.8582 -84.0219 GPRESSAVG: 334760 -49.626 14.5208 -125.851 12.5742 96.1711 -17.9075 -83.8698 -95.4228 -81.5606 TIMING: 334760 CPU: 1014.6, 0.00293279/step Wall: 1014.6, 0.00293279/step, 0.134615 hours remaining, 206.308594 MB of memory in use. ENERGY: 334760 768.3713 2081.1525 1961.2692 93.0847 -205474.9302 17535.6962 122.5791 0.0000 34447.5567 -148465.2206 300.8391 -182912.7773 -148369.4068 301.1107 -137.3557 -106.0077 557623.6929 -11.7371 -11.6718 PRESSURE: 334800 -268.527 -82.0102 -0.821496 -37.9978 122.512 -131.974 -52.4957 -90.7466 328.663 GPRESSURE: 334800 -193.315 -59.9248 -98.3866 -35.8725 155.74 -113.562 -30.1491 -33.7701 318.401 PRESSAVG: 334800 -88.7303 -52.1212 -4.78409 -18.2477 116.59 -38.2169 -52.0852 -62.8265 56.641 GPRESSAVG: 334800 -85.294 -57.2876 -14.2827 -3.51669 115.011 -35.7657 -44.7001 -74.3763 54.7617 TIMING: 334800 CPU: 1014.72, 0.00297857/step Wall: 1014.72, 0.00297857/step, 0.136683 hours remaining, 206.308594 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: 334800 745.8630 2081.7275 1962.5925 117.7143 -205620.4148 17637.6780 116.4260 0.0000 34470.1543 -148488.2592 301.0364 -182958.4135 -148393.8077 300.6138 60.8828 93.6085 555632.4462 28.1668 28.1597 PRESSURE: 334840 -84.877 -47.8721 -91.8842 -96.4446 36.5154 75.2273 -98.5393 139.628 -202.084 GPRESSURE: 334840 -14.9329 -33.4936 15.3178 -56.3006 61.647 115.106 -110.866 162.72 -184.912 PRESSAVG: 334840 14.7878 -99.1403 16.4231 -96.8774 -26.6179 -60.8272 -19.8403 0.550064 116.625 GPRESSAVG: 334840 10.1649 -96.0053 21.9951 -100.193 -25.7585 -65.5184 -18.9046 9.65246 120.557 TIMING: 334840 CPU: 1014.84, 0.00295881/step Wall: 1014.84, 0.00295881/step, 0.135744 hours remaining, 206.308594 MB of memory in use. ENERGY: 334840 726.6172 2057.3566 1975.5383 113.0031 -205676.2497 17673.4011 117.0406 0.0000 34516.9832 -148496.3094 301.4454 -183013.2926 -148405.0917 301.6945 -83.4819 -46.0661 555907.0977 34.9315 34.9879 PRESSURE: 334880 -156.526 44.9421 -81.3535 -31.3858 225.309 -141.238 -36.0842 -98.165 29.656 GPRESSURE: 334880 -84.1039 15.5657 -81.9482 -115.16 203.577 -129.044 -70.9202 -93.6812 71.5603 PRESSAVG: 334880 -74.9924 -35.893 -89.5819 -99.0399 76.0916 -43.2166 -66.4518 28.6341 -27.7854 GPRESSAVG: 334880 -69.5048 -35.2082 -97.6883 -100.537 79.851 -46.0771 -61.9647 29.6873 -36.3923 TIMING: 334880 CPU: 1014.96, 0.00295144/step Wall: 1014.96, 0.00295144/step, 0.135373 hours remaining, 206.308594 MB of memory in use. ENERGY: 334880 769.0208 2091.2397 1976.9017 110.6309 -205895.6174 17861.9510 105.9867 0.0000 34478.7535 -148501.1332 301.1115 -182979.8867 -148402.5035 301.8923 32.8131 63.6778 556049.3309 -8.8954 -8.6820 PRESSURE: 334920 158.811 92.5984 -153.384 -55.3571 83.0378 102.827 -114.676 -4.69836 126.107 GPRESSURE: 334920 180.881 152.536 -98.2844 -69.3677 105.025 124.388 -181.347 20.6766 188.412 PRESSAVG: 334920 17.5906 42.3231 -54.4324 -76.7087 2.01827 21.0293 -1.39176 -22.6955 35.3682 GPRESSAVG: 334920 14.4379 48.9495 -49.6674 -78.9474 5.08536 20.6886 -9.87679 -17.9063 36.5293 TIMING: 334920 CPU: 1015.07, 0.00290218/step Wall: 1015.07, 0.00290218/step, 0.133081 hours remaining, 206.308594 MB of memory in use. ENERGY: 334920 717.0121 2089.0089 1970.5220 107.3662 -205873.6739 17892.3662 104.6076 0.0000 34424.6101 -148568.1809 300.6387 -182992.7910 -148468.1407 301.4470 122.6518 158.1058 554905.1463 18.3257 18.6842 PRESSURE: 334960 130.346 65.8281 79.9716 -56.4891 -97.8176 134.49 98.1583 42.7882 -62.7313 GPRESSURE: 334960 157.515 -38.7652 136.501 68.9521 -100.933 176.059 37.6922 63.0614 2.66482 PRESSAVG: 334960 24.0595 107.627 -73.5862 -26.1049 50.242 137.656 -52.8423 21.0393 -157.859 GPRESSAVG: 334960 20.7797 96.6759 -74.4031 -19.4855 49.947 144.432 -41.2791 12.4758 -154.378 TIMING: 334960 CPU: 1015.19, 0.00291074/step Wall: 1015.19, 0.00291074/step, 0.133441 hours remaining, 206.308594 MB of memory in use. ENERGY: 334960 715.4514 2010.0880 1982.1214 106.1692 -205530.1457 17625.2347 127.7408 0.0000 34433.8142 -148529.5260 300.7191 -182963.3402 -148428.8545 300.8332 -10.0678 19.7490 555122.3217 -27.8525 -27.8839 WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES PRESSURE: 335000 90.5423 -119.288 23.0178 -209.186 57.5311 228.743 -52.9689 128.66 27.3433 GPRESSURE: 335000 1.20378 -76.3281 0.691224 -284.547 184.598 186.442 -52.8729 133.648 96.0262 PRESSAVG: 335000 108.001 -58.1432 38.3075 -168.274 1.11796 135.476 25.8099 49.9675 -54.7916 GPRESSAVG: 335000 106.588 -54.3476 41.9805 -169.059 4.6621 124.653 13.1835 52.8351 -56.1198 TIMING: 335000 CPU: 1015.38, 0.00470654/step Wall: 1015.38, 0.00470654/step, 0.215716 hours remaining, 206.308594 MB of memory in use. ENERGY: 335000 749.6300 2070.8361 1967.4820 117.0422 -205913.9729 17670.8383 120.5059 0.0000 34708.1065 -148509.5319 303.1145 -183217.6384 -148417.6589 301.8284 58.4722 93.9425 555560.2781 18.1090 18.3768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 PRESSURE: 335040 -200.771 -73.6322 66.0229 -80.1128 98.4589 60.3485 6.3129 -17.5124 -140.169 GPRESSURE: 335040 -132.769 -90.5147 10.5644 -16.5212 122.003 -5.73153 50.8667 37.1206 -137.718 PRESSAVG: 335040 -32.0758 -46.0385 52.2 -82.1406 29.1851 146.394 -27.5651 51.1964 -85.3446 GPRESSAVG: 335040 -25.0074 -44.2445 57.4228 -93.0737 24.0247 156.79 -33.3388 51.2197 -88.2496 TIMING: 335040 CPU: 1015.5, 0.00316285/step Wall: 1015.5, 0.00316285/step, 0.144929 hours remaining, 206.308594 MB of memory in use. ENERGY: 335040 760.3190 2050.6668 1968.7422 121.3304 -205917.7257 17689.8244 118.1199 0.0000 34584.5389 -148624.1843 302.0354 -183208.7232 -148528.3482 301.4477 -80.8271 -49.4947 556454.4030 -29.4117 -29.7441 PRESSURE: 335080 6.5285 156.564 122.496 172.807 -64.3952 72.5295 10.9602 -56.1408 -693.847 GPRESSURE: 335080 51.1448 184.832 133.51 189.053 -119.6 132.006 38.8082 -66.6049 -586.972 PRESSAVG: 335080 26.2349 3.47673 -5.11313 13.9356 111.64 -11.1988 -83.0629 -112.341 -196.833 GPRESSAVG: 335080 22.2216 -3.17799 -8.81103 30.96 113.128 -16.0974 -65.2685 -112.528 -194.802 TIMING: 335080 CPU: 1015.62, 0.00289097/step Wall: 1015.62, 0.00289097/step, 0.132439 hours remaining, 206.308594 MB of memory in use. ENERGY: 335080 754.5963 2044.4210 1959.9915 112.3800 -205398.9341 17380.9333 121.3051 0.0000 34393.6113 -148631.6957 300.3680 -183025.3070 -148530.7563 301.2194 -250.5712 -218.4759 557455.9784 -19.6526 -19.8175 PRESSURE: 335120 90.3458 43.1979 77.7371 36.552 -160.053 61.2567 -32.1691 -98.8136 -199.323 GPRESSURE: 335120 152.079 83.7488 43.5862 20.5199 -147.536 74.7159 36.7627 -141.968 -172.236 PRESSAVG: 335120 176.728 -12.4498 170.075 -11.4416 -1.31588 80.222 43.8784 -73.5437 -105.587 GPRESSAVG: 335120 180.761 -1.36364 165.176 -23.1943 -2.29351 77.6294 35.9379 -74.5987 -109.775 TIMING: 335120 CPU: 1015.74, 0.00291065/step Wall: 1015.74, 0.00291066/step, 0.133308 hours remaining, 206.308594 MB of memory in use. ENERGY: 335120 723.5842 2079.6369 1949.9358 124.3578 -205709.8893 17626.4497 109.0867 0.0000 34452.0512 -148644.7870 300.8783 -183096.8382 -148552.4027 301.0953 -89.6768 -55.8974 557149.3355 23.2747 22.8974 PRESSURE: 335160 -82.2135 -65.5164 -116.306 -32.1638 -33.2557 7.78536 -104.203 -70.8475 -443.167 GPRESSURE: 335160 -19.4877 -98.8868 -56.2022 47.8369 -48.9187 -16.37 -121.64 -38.0805 -398.544 PRESSAVG: 335160 11.3703 -67.2901 -11.0592 -53.0749 -19.7405 55.9795 -67.919 -61.0959 -76.7718 GPRESSAVG: 335160 11.6786 -72.7706 -17.109 -52.7884 -23.2929 52.5964 -58.1458 -59.4337 -73.1355 TIMING: 335160 CPU: 1015.85, 0.00290613/step Wall: 1015.85, 0.00290612/step, 0.133068 hours remaining, 206.308594 MB of memory in use. ENERGY: 335160 717.4709 2023.5013 1990.7956 108.7922 -205026.0427 17256.2302 113.0545 0.0000 34252.6772 -148563.5208 299.1371 -182816.1980 -148470.1442 300.0956 -186.2121 -155.6500 557767.0044 -28.3807 -28.2499 PRESSURE: 335200 -309.478 -160.993 112.928 -124.549 178.93 46.6462 151.341 -46.4881 18.3905 GPRESSURE: 335200 -244.404 -148.735 127.766 -186.889 208.058 150.742 140.146 -60.2187 25.2227 PRESSAVG: 335200 -90.8372 -52.6396 -33.0486 -10.5048 20.646 2.94963 -2.9796 -78.5826 39.6424 GPRESSAVG: 335200 -95.2233 -50.2366 -23.7788 -8.15952 22.6075 5.02715 -25.6793 -89.4565 42.465 TIMING: 335200 CPU: 1015.97, 0.00290028/step Wall: 1015.97, 0.00290028/step, 0.132768 hours remaining, 206.308594 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: 335200 742.5079 2117.5014 1978.9795 98.2658 -205490.0147 17627.2572 123.3313 0.0000 34177.8881 -148624.2835 298.4840 -182802.1717 -148533.7294 300.1634 -37.3858 -3.7079 557481.6711 -10.1829 -10.0502 PRESSURE: 335240 -249.108 -53.0597 166.631 -88.1029 -28.7226 -35.5474 237.325 -163.836 37.2901 GPRESSURE: 335240 -224.551 -20.4701 153.795 -59.9077 9.37412 -105.986 328.936 -138.03 70.3771 PRESSAVG: 335240 -157.135 -41.8856 52.1592 -35.8782 171.42 64.2885 123.447 -48.9759 39.0787 GPRESSAVG: 335240 -153.07 -39.1056 50.3532 -35.3603 171.842 65.4014 147.392 -39.5052 35.2825 TIMING: 335240 CPU: 1016.08, 0.00288283/step Wall: 1016.08, 0.00288283/step, 0.131938 hours remaining, 206.308594 MB of memory in use. ENERGY: 335240 694.4153 2118.8547 1970.4152 112.6951 -205527.8976 17631.2522 115.3639 0.0000 34248.3849 -148636.5165 299.0997 -182884.9013 -148540.9576 299.5306 -80.1802 -48.2665 558091.2809 17.7880 18.0183 PRESSURE: 335280 -225.925 96.0009 -215.596 18.9934 -293.078 38.4987 -137.638 31.9539 -59.2147 GPRESSURE: 335280 -205.133 132.369 -174.472 -80.1536 -219.198 103.25 -224.272 47.259 -44.6814 PRESSAVG: 335280 -23.1476 -3.51703 -1.60609 -69.2915 31.1354 48.013 69.7364 -27.7514 90.3076 GPRESSAVG: 335280 -23.2171 -5.63865 -2.18239 -73.9141 30.5302 50.8835 60.7803 -25.3308 91.1256 TIMING: 335280 CPU: 1016.2, 0.00291527/step Wall: 1016.2, 0.00291527/step, 0.13339 hours remaining, 206.308594 MB of memory in use. ENERGY: 335280 736.9310 2115.4567 2003.7850 114.6847 -205439.1014 17492.2525 115.7892 0.0000 34151.5402 -148708.6622 298.2539 -182860.2025 -148613.1752 299.4342 -192.7393 -156.3374 558183.3971 32.7651 32.8129 PRESSURE: 335320 -93.604 -133.948 -92.3466 -171.202 7.85107 -121.868 -41.5411 -47.5346 91.9716 GPRESSURE: 335320 -31.0044 -86.0577 -137.173 -165.261 -11.6516 -168.942 -8.08854 93.6623 153.871 PRESSAVG: 335320 -50.9671 15.1744 -34.2885 -41.144 -67.6212 6.16437 29.2606 41.7705 164.033 GPRESSAVG: 335320 -54.3019 7.48694 -50.3344 -37.5152 -66.266 4.38521 37.5364 42.9342 165.826 TIMING: 335320 CPU: 1016.32, 0.00288038/step Wall: 1016.32, 0.00288038/step, 0.131762 hours remaining, 206.308594 MB of memory in use. ENERGY: 335320 728.3061 2101.4236 1989.3147 113.7972 -206038.3805 17809.6766 119.8418 0.0000 34507.9397 -148668.0808 301.3664 -183176.0205 -148571.6308 299.5319 2.0729 37.0715 556022.2539 15.1481 15.0861 PRESSURE: 335360 -30.5246 -31.358 -102.622 18.1579 -45.7956 -127.014 -30.8175 -46.8043 79.1612 GPRESSURE: 335360 9.6244 8.53891 -155.282 -12.7729 87.7336 -148.48 -7.97903 1.00729 6.10033 PRESSAVG: 335360 6.68566 -96.6895 -130.826 -96.2799 35.0226 -123.706 -53.1385 -50.4478 38.6134 GPRESSAVG: 335360 7.08001 -88.9189 -117.847 -94.8245 36.4331 -122.484 -63.9141 -47.9116 37.1075 TIMING: 335360 CPU: 1016.43, 0.00291586/step Wall: 1016.43, 0.00291586/step, 0.133352 hours remaining, 206.308594 MB of memory in use. ENERGY: 335360 740.5142 2089.8613 1982.7078 117.9380 -205817.0541 17804.9393 120.9194 0.0000 34320.9465 -148639.2276 299.7334 -182960.1741 -148548.2096 300.7618 0.9470 34.4861 556436.9333 26.7739 26.8735 PRESSURE: 335400 110.769 20.687 110.805 91.0151 82.9079 -149.897 104.24 -127.266 -194.043 GPRESSURE: 335400 161.243 84.009 123.57 40.6437 91.8218 -179.999 94.3487 -174.768 -139.728 PRESSAVG: 335400 -39.744 24.0566 -42.622 97.2568 24.4959 -120.458 -28.5253 -69.9007 -4.64664 GPRESSAVG: 335400 -38.3143 18.7775 -44.5485 97.9764 20.4093 -114.054 -27.5145 -78.4196 -3.13494 TIMING: 335400 CPU: 1016.55, 0.00287114/step Wall: 1016.55, 0.00287114/step, 0.131275 hours remaining, 206.308594 MB of memory in use. ENERGY: 335400 747.5634 2051.1177 1976.1992 116.4652 -206127.7440 18063.7982 112.9456 0.0000 34396.7839 -148662.8708 300.3957 -183059.6547 -148559.7621 299.9884 -0.1220 37.7790 557033.8100 -6.6316 -7.0133 PRESSURE: 335440 203.419 10.1884 145.645 53.6822 345.394 39.1599 58.6401 -1.89256 64.3963 GPRESSURE: 335440 280.12 88.0553 173.155 143.005 392.4 44.9524 40.0668 3.02389 26.4478 PRESSAVG: 335440 171.306 6.93496 75.3199 57.1615 30.4974 17.2989 29.9609 3.84453 -227.188 GPRESSAVG: 335440 172.483 11.6279 81.8008 55.1944 31.502 10.7937 25.5843 6.69874 -230.221 TIMING: 335440 CPU: 1016.66, 0.0028831/step Wall: 1016.66, 0.00288309/step, 0.131789 hours remaining, 206.308594 MB of memory in use. ENERGY: 335440 727.9483 2072.5696 1952.5462 119.3058 -206412.3641 18216.1350 102.3834 0.0000 34460.5818 -148760.8941 300.9528 -183221.4758 -148669.9266 301.5531 204.4033 232.9895 556241.0478 -8.4615 -8.7454 PRESSURE: 335480 168.278 6.25148 43.4117 18.4556 -193.828 91.5911 -61.415 28.9868 -50.8442 GPRESSURE: 335480 187.518 32.9507 64.9972 -41.6189 -134.194 108.831 -65.2848 -3.25118 -35.1805 PRESSAVG: 335480 -38.5994 -18.105 92.4082 5.32939 33.3981 78.6588 -19.755 22.1902 134.723 GPRESSAVG: 335480 -39.0874 -15.8813 89.4295 1.85365 31.5029 74.49 -24.0272 15.6873 135.074 TIMING: 335480 CPU: 1016.78, 0.00289738/step Wall: 1016.78, 0.00289739/step, 0.132411 hours remaining, 206.308594 MB of memory in use. ENERGY: 335480 725.9552 2052.1894 1964.9328 99.1446 -205824.7272 17698.6866 117.1167 0.0000 34286.0742 -148880.6278 299.4288 -183166.7020 -148782.1377 300.7575 -25.4647 6.0481 556793.5425 43.1740 42.4966 PRESSURE: 335520 -229.766 -54.0691 -165.062 -6.28201 -142.013 201.369 -249.328 111.498 -93.1776 GPRESSURE: 335520 -213.95 -55.4245 -184.746 3.24166 -80.8992 147.403 -211.417 105.222 -73.4856 PRESSAVG: 335520 47.0094 -6.56064 -26.3797 19.5713 -199.288 72.7853 -113.991 12.3942 48.5699 GPRESSAVG: 335520 46.2907 1.41079 -33.0841 15.4252 -197.305 72.6663 -102.423 24.428 45.8374 TIMING: 335520 CPU: 1016.9, 0.00292299/step Wall: 1016.9, 0.00292299/step, 0.133548 hours remaining, 206.308594 MB of memory in use. ENERGY: 335520 738.8206 2012.1649 1983.8582 112.3400 -205803.2596 17644.7318 119.5923 0.0000 34337.2275 -148854.5245 299.8755 -183191.7519 -148758.6117 299.3164 -154.9854 -122.7781 557095.5071 -34.5695 -35.0591 PRESSURE: 335560 -30.4203 7.02252 -114.802 10.8347 102.183 -179.149 -165.477 -215.906 328.265 GPRESSURE: 335560 14.7516 34.7146 -86.565 11.3089 141.643 -129.092 -160.859 -225.057 344.057 PRESSAVG: 335560 -119.56 -23.1037 -42.5726 9.31628 -9.85615 66.9903 -112.864 -3.79068 71.6353 GPRESSAVG: 335560 -117.577 -25.2179 -35.1476 18.9777 -13.5617 68.9635 -117.045 -2.91062 74.1368 TIMING: 335560 CPU: 1017.01, 0.00288663/step Wall: 1017.01, 0.00288663/step, 0.131855 hours remaining, 206.308594 MB of memory in use. ENERGY: 335560 709.4996 2081.6875 1963.7204 122.7549 -205777.0735 17807.9782 113.2224 0.0000 34167.5402 -148810.6704 298.3936 -182978.2106 -148716.3870 298.8069 133.3425 166.8172 556562.9353 -19.2602 -19.0007 PRESSURE: 335600 36.5596 38.8659 -86.4961 13.7008 153.022 -53.9877 -57.7247 -65.0982 180.519 GPRESSURE: 335600 98.0202 60.9308 -174.57 0.542777 145.841 -110.578 -44.3104 -65.8615 219.659 PRESSAVG: 335600 70.5312 -12.1876 -66.0434 -15.4294 12.4589 -15.1684 -78.3637 -38.608 -24.0823 GPRESSAVG: 335600 66.7556 -17.1922 -63.6664 -15.0853 11.6388 -23.3138 -75.3589 -38.8253 -20.4959 TIMING: 335600 CPU: 1017.13, 0.00289836/step Wall: 1017.13, 0.00289836/step, 0.132358 hours remaining, 206.308594 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: 335600 743.1012 2023.3385 2001.1712 122.6698 -205846.9137 17753.6874 127.3121 0.0000 34326.0831 -148749.5504 299.7782 -183075.6335 -148657.5309 299.7698 123.3667 154.5065 555433.2420 19.6360 19.2995 PRESSURE: 335640 -8.56909 133.963 -56.8095 59.8308 156.283 -24.0719 -38.4698 30.7134 -197.521 GPRESSURE: 335640 -33.7243 5.21684 -28.1866 8.62256 211.402 -59.8428 9.49089 -6.40184 -138.522 PRESSAVG: 335640 -3.51055 33.3169 -76.5544 -20.2352 -97.3283 -68.654 -42.2332 -55.5925 67.8662 GPRESSAVG: 335640 -0.401906 25.9475 -80.7081 -22.5667 -96.1864 -63.0936 -51.1224 -60.4323 64.0478 TIMING: 335640 CPU: 1017.24, 0.00290502/step Wall: 1017.24, 0.00290501/step, 0.13263 hours remaining, 206.308594 MB of memory in use. ENERGY: 335640 725.9977 2071.2983 1969.7159 130.8564 -205715.4550 17678.1349 113.3465 0.0000 34301.8052 -148724.3001 299.5662 -183026.1053 -148626.4724 299.4898 -16.6023 13.0521 555810.3992 -10.9909 -10.8468 PRESSURE: 335680 72.5911 -92.7442 -125.76 -73.8214 -285.093 -274.859 -81.6397 -170.694 -60.9206 GPRESSURE: 335680 105.24 -135.647 -143.535 38.0994 -260.263 -246.745 -64.1344 -176.361 -26.2446 PRESSAVG: 335680 74.1654 -28.3428 26.9257 -59.8126 -25.547 -166.363 50.2174 -79.147 -121.957 GPRESSAVG: 335680 67.9652 -38.7805 34.9827 -50.4219 -26.0838 -162.604 48.4816 -83.1483 -115.976 TIMING: 335680 CPU: 1017.36, 0.0029036/step Wall: 1017.36, 0.0029036/step, 0.132533 hours remaining, 206.308594 MB of memory in use. ENERGY: 335680 731.1395 2136.2457 1979.6237 109.9843 -205899.9745 17583.5928 113.2173 0.0000 34544.5310 -148701.6402 301.6860 -183246.1712 -148602.8140 300.8651 -91.1410 -60.4224 556110.3961 -24.4461 -24.6981 PRESSURE: 335720 -268.321 -138.107 -98.5449 -71.1468 -454.088 8.59746 -49.6704 -30.2397 4.97447 GPRESSURE: 335720 -213.718 -135.358 -52.9196 -44.7819 -398.472 -76.7586 1.24005 26.9762 5.77119 PRESSAVG: 335720 19.6212 -109.903 -67.142 -61.4042 -94.5276 -112.86 -15.6567 -66.5602 32.2407 GPRESSAVG: 335720 23.8072 -93.2267 -75.1545 -78.1452 -92.2496 -114.632 -11.4735 -67.206 26.3743 TIMING: 335720 CPU: 1017.48, 0.00292568/step Wall: 1017.48, 0.00292568/step, 0.133509 hours remaining, 206.308594 MB of memory in use. ENERGY: 335720 768.7703 2031.9880 1972.1966 119.6618 -205782.1227 17584.7535 111.6327 0.0000 34501.6593 -148691.4606 301.3116 -183193.1199 -148593.5673 301.1812 -239.1450 -202.1395 556754.0382 -14.2219 -14.0227 PRESSURE: 335760 103.817 -85.2678 212.253 21.3188 16.2854 229.981 209.226 96.1628 -70.801 GPRESSURE: 335760 147.879 -64.6873 184.545 20.4819 -2.46172 222.427 175.27 72.4361 0.98862 PRESSAVG: 335760 -12.9747 -36.1272 -36.4911 56.195 -179.54 183.689 -3.70615 74.1573 106.483 GPRESSAVG: 335760 -14.1458 -35.3585 -36.3913 51.7851 -180.318 179.057 -2.59479 78.3384 108.133 TIMING: 335760 CPU: 1017.59, 0.00294449/step Wall: 1017.59, 0.00294449/step, 0.134334 hours remaining, 206.308594 MB of memory in use. ENERGY: 335760 719.5282 2052.8152 2004.1085 109.8516 -205871.5258 17784.9402 116.0796 0.0000 34389.6768 -148694.5257 300.3336 -183084.2026 -148603.2239 300.7795 16.4337 48.8021 556644.6075 -28.6773 -28.7771 PRESSURE: 335800 -149.091 -106.755 -14.7377 -74.0102 103.791 50.2581 -86.0325 -24.1353 -39.7853 GPRESSURE: 335800 -60.1489 -68.2347 57.3527 -133.874 104.225 -16.918 -94.162 -13.6549 -24.1886 PRESSAVG: 335800 -17.0407 44.1536 29.7456 122.302 -9.0957 30.503 -29.1669 -81.5465 13.5605 GPRESSAVG: 335800 -15.9049 42.9413 27.125 131.251 -4.43242 41.1237 -22.6177 -76.1839 7.70286 TIMING: 335800 CPU: 1017.71, 0.00293399/step Wall: 1017.71, 0.00293399/step, 0.133823 hours remaining, 206.308594 MB of memory in use. ENERGY: 335800 752.4934 2120.3658 1992.2198 95.4866 -206123.2404 17881.1267 111.9900 0.0000 34396.5511 -148773.0071 300.3936 -183169.5582 -148684.3243 300.6495 -28.3619 6.6292 556598.0071 -4.1920 -4.2115 PRESSURE: 335840 244.764 337.213 57.332 301.551 -105.355 54.9406 -63.1145 -57.5876 -317.341 GPRESSURE: 335840 292.388 335.306 96.8968 247.733 -99.2596 118.985 -77.5134 -26.128 -277.375 PRESSAVG: 335840 148.824 150.845 69.8879 143.867 -57.8038 43.0416 -21.6905 -41.3632 -48.3413 GPRESSAVG: 335840 149.205 148.763 70.6781 145.391 -58.9498 39.3401 -31.5031 -46.2397 -47.7567 TIMING: 335840 CPU: 1017.83, 0.00288865/step Wall: 1017.83, 0.00288865/step, 0.131722 hours remaining, 206.308594 MB of memory in use. ENERGY: 335840 741.2553 2106.1438 1967.6959 114.2275 -205846.6277 17771.4113 112.2144 0.0000 34248.6134 -148785.0661 299.1017 -183033.6795 -148692.4598 300.4955 -59.3108 -28.0823 557475.6920 14.2264 14.1661 PRESSURE: 335880 -158.645 34.6213 48.2191 -2.83795 -160.117 -116.765 30.0874 -222.627 55.7214 GPRESSURE: 335880 -141.651 63.4887 42.0887 -91.7818 -111.68 -35.2858 54.4615 -236.435 98.3188 PRESSAVG: 335880 86.6812 159.204 68.8751 106.393 -98.068 -25.8802 -3.5916 -127.92 -25.7181 GPRESSAVG: 335880 86.6986 164.415 64.3039 102.569 -96.6959 -21.8097 0.731546 -130.906 -26.0211 TIMING: 335880 CPU: 1017.94, 0.00291989/step Wall: 1017.94, 0.00291989/step, 0.133115 hours remaining, 206.308594 MB of memory in use. ENERGY: 335880 737.1944 2100.0748 1990.6087 106.9089 -206055.2489 17803.7819 112.2990 0.0000 34418.7937 -148785.5876 300.5879 -183204.3813 -148689.0871 300.1457 -87.6801 -51.6709 556722.7838 -12.3683 -12.0061 PRESSURE: 335920 87.3658 -70.0666 -47.3581 -26.3683 272.923 119.77 -66.9938 48.8366 -49.062 GPRESSURE: 335920 119.345 -147.217 -31.6355 52.1042 299.314 96.0881 -31.2179 34.7097 -13.4779 PRESSAVG: 335920 59.7482 -61.106 -63.5808 -52.7748 127.272 44.9408 -66.281 -57.9325 -133.478 GPRESSAVG: 335920 59.342 -63.1856 -61.2718 -52.8777 124.626 46.6382 -62.6734 -59.7964 -130.845 TIMING: 335920 CPU: 1018.06, 0.0029047/step Wall: 1018.06, 0.0029047/step, 0.13239 hours remaining, 206.308594 MB of memory in use. ENERGY: 335920 715.1017 2016.5782 1979.1973 134.4243 -205727.1793 17781.7342 112.2284 0.0000 34265.8642 -148722.0510 299.2523 -182987.9153 -148618.1615 300.6554 103.7422 135.0604 556690.6776 17.8476 17.7077 PRESSURE: 335960 -81.4206 -175.756 -13.863 -64.0438 112.435 62.6752 -34.6614 47.7687 -271.235 GPRESSURE: 335960 -64.5499 -231.783 41.78 -50.8453 191.501 -3.09318 -25.21 28.0682 -245.012 PRESSAVG: 335960 94.7658 -65.6483 7.43215 21.4514 42.9874 94.0835 -19.9845 64.0969 -157.304 GPRESSAVG: 335960 90.8782 -71.8871 22.8923 34.5965 48.2695 90.6213 -30.9936 64.8534 -157.851 TIMING: 335960 CPU: 1018.17, 0.00284644/step Wall: 1018.17, 0.00284644/step, 0.129703 hours remaining, 206.308594 MB of memory in use. ENERGY: 335960 751.9242 2068.6289 2003.6316 119.8877 -205894.0845 17676.1814 105.2812 0.0000 34463.0299 -148705.5197 300.9742 -183168.5496 -148612.3407 298.9191 -80.0736 -39.3536 556495.0339 -6.5169 -6.2343 PRESSURE: 336000 170.38 16.0036 -78.5088 147.06 -60.8687 -10.1196 -42.2435 -46.4328 259.083 GPRESSURE: 336000 184.99 53.4195 -60.73 126.586 -23.1094 69.4133 -42.1071 -63.9801 312.258 PRESSAVG: 336000 -3.00554 -77.5134 27.7234 40.7446 83.3179 42.7432 29.4435 11.3414 -60.9539 GPRESSAVG: 336000 -0.628323 -68.8041 15.8843 26.1208 81.3184 31.9575 37.0632 20.2607 -62.0996 TIMING: 336000 CPU: 1018.29, 0.00293246/step Wall: 1018.29, 0.00293246/step, 0.13359 hours remaining, 206.308594 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: 336000 730.1004 2030.1670 1967.2246 103.7293 -205710.8684 17673.7509 106.0224 0.0000 34390.1946 -148709.6793 300.3381 -183099.8739 -148609.4470 300.1080 122.8647 158.0461 556446.8835 6.4528 6.1968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 336000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 336000 WRITING COORDINATES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 336000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 336040 5.41226 -51.6538 -33.4181 59.2559 -296.273 27.2957 77.8066 61.0313 383.693 GPRESSURE: 336040 80.4033 -118.078 -2.30937 44.8894 -276.027 93.243 113.854 5.83295 397.106 PRESSAVG: 336040 29.9174 -92.5523 -14.8085 32.8385 -178.918 3.2 68.5456 19.0622 137.978 GPRESSAVG: 336040 24.9323 -93.0933 -19.1094 24.7677 -175.969 6.83324 76.8787 9.42694 140.883 TIMING: 336040 CPU: 1018.43, 0.00337206/step Wall: 1018.43, 0.00337206/step, 0.153579 hours remaining, 206.308594 MB of memory in use. ENERGY: 336040 777.9769 2115.9276 1970.6077 113.6557 -205774.1656 17716.5547 116.5874 0.0000 34230.9217 -148731.9339 298.9472 -182962.8556 -148636.2984 299.8417 30.9441 67.1608 555169.1205 -3.6744 -3.3844 PRESSURE: 336080 -252.037 1.34912 -1.65301 107.303 -128.069 -18.7549 0.538748 -53.2421 41.3045 GPRESSURE: 336080 -190.866 -97.2044 -71.9763 128.544 -145.701 24.0038 133.963 -65.8 106.781 PRESSAVG: 336080 -49.2075 -39.7713 -100.567 72.731 -44.7682 23.4572 -27.5451 6.39082 176.293 GPRESSAVG: 336080 -48.6523 -51.8315 -101.485 88.6548 -48.8624 26.6266 -33.9561 10.9572 179.708 TIMING: 336080 CPU: 1018.54, 0.00294104/step Wall: 1018.54, 0.00294104/step, 0.133915 hours remaining, 206.308594 MB of memory in use. ENERGY: 336080 719.9112 2110.4363 1952.7093 123.3083 -205768.3103 17443.3468 116.3745 0.0000 34532.6114 -148769.6124 301.5819 -183302.2238 -148670.8172 301.0812 -112.9339 -76.5952 554716.7275 27.4389 27.3977 PRESSURE: 336120 79.31 74.6424 -53.5043 116.345 36.6356 8.86695 -74.7987 82.8109 109.242 GPRESSURE: 336120 105.111 93.0882 -3.18791 103.503 61.2848 30.067 -138.264 2.41194 164.856 PRESSAVG: 336120 52.8429 13.5142 18.5815 83.6493 -74.2748 43.656 -14.7506 63.8176 40.1771 GPRESSAVG: 336120 51.4962 16.2388 24.7508 81.1364 -73.2243 44.1005 -18.3812 65.3121 38.8693 TIMING: 336120 CPU: 1018.66, 0.00298297/step Wall: 1018.66, 0.00298298/step, 0.135792 hours remaining, 206.308594 MB of memory in use. ENERGY: 336120 701.7018 2112.5872 1955.3214 121.9989 -205781.2239 17726.8315 115.6508 0.0000 34291.9075 -148755.2250 299.4798 -183047.1324 -148657.1890 300.4441 75.0626 110.4175 554196.5866 6.2484 5.7137 PRESSURE: 336160 48.0354 48.055 299.437 105.54 8.90504 -72.841 193.191 14.3631 -141.28 GPRESSURE: 336160 38.965 14.047 301.717 92.311 58.1545 17.4406 262.063 4.33671 -85.4438 PRESSAVG: 336160 -11.0387 74.5304 161.316 127.8 -8.9705 53.8064 103.044 145.083 22.9317 GPRESSAVG: 336160 -6.82232 90.5767 160.412 119.349 -13.7221 52.0298 107.794 135.736 23.6054 TIMING: 336160 CPU: 1018.78, 0.00293477/step Wall: 1018.78, 0.00293476/step, 0.133564 hours remaining, 206.308594 MB of memory in use. ENERGY: 336160 725.5707 2061.7583 1963.9931 114.2538 -205645.1650 17585.8974 113.8923 0.0000 34358.0686 -148721.7309 300.0576 -183079.7995 -148630.4169 299.5857 -28.1130 3.8919 555324.3643 0.9742 1.0203 PRESSURE: 336200 61.9725 31.5332 171.217 74.8579 50.9229 -74.7124 52.8405 31.3025 286.62 GPRESSURE: 336200 58.1156 44.6557 134.461 113.969 118.051 -28.4821 62.737 35.3044 318.232 PRESSAVG: 336200 37.6355 19.3543 218.075 66.849 1.10595 -100.663 102.234 -3.77777 0.650092 GPRESSAVG: 336200 42.0486 8.52038 219.896 80.9806 -2.11328 -96.5489 101.366 -7.70953 0.257851 TIMING: 336200 CPU: 1018.9, 0.00301428/step Wall: 1018.9, 0.00301429/step, 0.13715 hours remaining, 206.308594 MB of memory in use. ENERGY: 336200 743.0503 2041.5304 1977.2921 97.1994 -205617.6906 17689.9485 114.4519 0.0000 34243.1207 -148711.0973 299.0537 -182954.2180 -148607.6684 300.1147 133.1717 164.7995 554886.5528 13.1305 13.3977 PRESSURE: 336240 56.882 90.7806 62.5802 126.478 -185.273 167.003 0.448354 165.967 -89.3888 GPRESSURE: 336240 134.853 81.5873 -21.9572 123.208 -171.999 73.2932 7.63587 223.61 -63.433 PRESSAVG: 336240 4.36561 33.5656 122.289 84.0845 69.5649 105.808 30.3496 154.962 7.09898 GPRESSAVG: 336240 -2.50707 32.4057 122.224 83.9207 73.7784 89.7448 30.4252 168.849 9.07674 TIMING: 336240 CPU: 1019.02, 0.00295458/step Wall: 1019.02, 0.00295458/step, 0.1344 hours remaining, 206.308594 MB of memory in use. ENERGY: 336240 734.6872 2080.5301 1973.7627 120.6465 -205584.9845 17473.8417 120.7736 0.0000 34349.9907 -148730.7520 299.9870 -183080.7427 -148624.5723 299.9547 -72.5932 -33.5264 555689.4034 27.0098 26.7827 PRESSURE: 336280 -172.528 222.457 -188.321 172.939 -68.6094 243.55 -114.581 144.036 118.031 GPRESSURE: 336280 -112.284 70.8256 -166.671 260.154 -47.0841 183.707 -155.657 190.926 127.992 PRESSAVG: 336280 78.2038 141.518 -48.2421 129.66 -116.673 35.5903 -47.5152 -17.7476 -12.3848 GPRESSAVG: 336280 82.4434 145.824 -51.472 122.194 -120.113 47.5093 -44.0869 -18.1216 -13.8675 TIMING: 336280 CPU: 1019.14, 0.00290612/step Wall: 1019.14, 0.00290612/step, 0.132164 hours remaining, 206.308594 MB of memory in use. ENERGY: 336280 722.0153 2130.0844 1980.5920 125.6764 -205533.9436 17547.2950 117.7620 0.0000 34069.0568 -148841.4618 297.5335 -182910.5186 -148743.1778 298.6662 -41.0352 -10.4588 555922.2240 -16.9512 -17.1789 LDB: ============= START OF LOAD BALANCING ============== 1022.54 LDB: ============== END OF LOAD BALANCING =============== 1022.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1022.55 PRESSURE: 336320 -374.032 176.818 -123.399 100.135 19.3536 -5.63768 1.68982 -37.7762 -194.68 GPRESSURE: 336320 -346.488 131.198 -139.162 46.7826 53.7086 -9.43284 55.5616 -9.66469 -163.225 PRESSAVG: 336320 -98.0805 65.9098 -67.1695 -10.0473 32.6545 130.763 44.2795 49.9874 145.11 GPRESSAVG: 336320 -96.3173 57.7927 -64.2848 -8.83227 31.8348 124.436 45.015 49.6252 142.952 TIMING: 336320 CPU: 1019.25, 0.0029402/step Wall: 1019.25, 0.0029402/step, 0.133681 hours remaining, 207.210938 MB of memory in use. ENERGY: 336320 705.3799 2194.4201 2000.3249 107.5410 -205666.6581 17467.1461 111.5037 0.0000 34125.4590 -148954.8835 298.0261 -183080.3424 -148853.7068 298.7945 -183.1194 -152.0015 556171.4183 26.5614 26.1564 PRESSURE: 336360 141.243 -1.57202 -152.507 -43.5479 46.3655 94.3145 12.5928 106.074 21.8004 GPRESSURE: 336360 89.5419 47.65 -107.263 -46.0143 134.386 120.613 16.0054 174.604 82.1879 PRESSAVG: 336360 -51.6037 122.031 -52.4937 70.9998 19.4122 24.3774 83.0701 33.8638 -23.6368 GPRESSAVG: 336360 -58.066 128.031 -57.3188 61.8788 18.4123 25.3677 80.3547 23.3483 -16.0614 TIMING: 336360 CPU: 1019.37, 0.00291679/step Wall: 1019.37, 0.00291679/step, 0.132584 hours remaining, 207.210938 MB of memory in use. ENERGY: 336360 724.0654 2058.2541 1993.5763 105.9369 -205766.4651 17742.8156 118.4035 0.0000 33998.0958 -149025.3175 296.9138 -183023.4133 -148931.1629 298.4500 69.8029 102.0386 556283.9343 -18.6094 -18.5717 LDB: ============= START OF LOAD BALANCING ============== 1022.84 LDB: Largest compute 4820 load 0.028964 is 24.6% of average load 0.117809 LDB: Average compute 0.001721 is 1.5% of average load 0.117809 LDB: TIME 1022.84 LOAD: AVG 0.117809 MAX 0.160538 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.211 MB LDB: TIME 1022.84 LOAD: AVG 0.117809 MAX 0.160538 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: TIME 1022.84 LOAD: AVG 0.117809 MAX 0.160538 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: ============== END OF LOAD BALANCING =============== 1022.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1022.85 PRESSURE: 336400 120.634 -63.8687 -305.759 -56.4282 13.1194 151.362 -163.243 94.542 44.7706 GPRESSURE: 336400 118.443 -101.29 -246.235 -100.226 82.6918 173.093 -182.613 42.1966 65.6744 PRESSAVG: 336400 53.1454 -12.1735 -128.97 -22.321 -27.8899 163.455 31.7074 136.436 8.12225 GPRESSAVG: 336400 56.0187 -13.1445 -128.321 -17.5334 -25.3388 163.875 27.5948 145.309 2.79634 TIMING: 336400 CPU: 1019.5, 0.00315562/step Wall: 1019.5, 0.00315562/step, 0.143406 hours remaining, 208.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 336400 718.6790 2098.8268 1951.2510 105.2068 -205826.6638 17777.6141 107.8054 0.0000 34041.4724 -149025.8083 297.2926 -183067.2807 -148929.7746 298.5447 59.5079 88.9363 555731.1358 11.1259 11.1587 PRESSURE: 336440 -15.9472 141.242 -32.6024 122.471 65.7752 176.848 56.0188 132.79 153.446 GPRESSURE: 336440 -35.9983 253.3 17.9651 80.4467 99.4882 130.743 56.4338 160.76 241.869 PRESSAVG: 336440 47.9149 4.8961 -133.507 -5.41633 -121.769 133.628 -21.5209 62.33 106.755 GPRESSAVG: 336440 41.3685 2.24199 -131.921 4.83163 -117.691 134.883 -16.2311 57.1944 109.751 TIMING: 336440 CPU: 1019.61, 0.00290939/step Wall: 1019.61, 0.00290939/step, 0.132183 hours remaining, 208.617188 MB of memory in use. ENERGY: 336440 720.1939 2132.1706 1983.4419 116.0517 -206190.3296 17796.2301 107.4786 0.0000 34366.0675 -148968.6953 300.1274 -183334.7628 -148877.9671 299.2768 67.7578 101.7863 556374.4608 10.9668 11.1430 PRESSURE: 336480 -70.7533 63.2306 59.9247 27.1325 -153.129 56.4337 5.03369 49.2172 -145.74 GPRESSURE: 336480 -72.1442 46.2401 79.2455 -64.4145 -126.827 50.3107 35.9169 -18.7453 -82.2165 PRESSAVG: 336480 2.37439 44.1264 -22.0407 23.4961 13.615 51.9814 3.93148 31.9019 -38.7413 GPRESSAVG: 336480 6.48398 45.3656 -21.9483 8.87746 9.08108 52.6414 3.67279 32.7222 -39.8914 TIMING: 336480 CPU: 1019.73, 0.0029081/step Wall: 1019.73, 0.0029081/step, 0.132093 hours remaining, 208.617188 MB of memory in use. ENERGY: 336480 753.4369 2085.8980 1982.4068 107.4981 -205961.6907 17614.6071 121.3482 0.0000 34306.2374 -148990.2583 299.6049 -183296.4958 -148886.7222 299.0933 -123.2072 -93.7291 556393.8906 -7.5840 -8.1088 PRESSURE: 336520 -198.465 -84.6216 32.8369 -111.108 67.6913 40.335 -135.669 16.0649 -358.836 GPRESSURE: 336520 -219.754 -68.3096 16.1663 -33.5142 158.738 37.6656 -54.9136 52.2379 -334.804 PRESSAVG: 336520 7.43558 -16.8247 187.754 -60.0877 168.432 57.8344 59.4419 45.6818 -146.777 GPRESSAVG: 336520 8.34358 -7.34835 190.349 -56.9792 164.919 55.5795 54.8119 38.1893 -144.25 TIMING: 336520 CPU: 1019.84, 0.00291024/step Wall: 1019.84, 0.00291024/step, 0.132157 hours remaining, 208.617188 MB of memory in use. ENERGY: 336520 744.5466 2092.0583 1961.3995 111.6262 -205757.1375 17419.7868 120.1757 0.0000 34464.7930 -148842.7514 300.9896 -183307.5444 -148747.2451 300.4223 -163.2033 -131.9398 556461.1786 9.6968 9.6709 PRESSURE: 336560 98.9086 -59.2786 -49.0022 -71.4819 76.6446 -18.886 -165.342 -24.0782 -352.385 GPRESSURE: 336560 96.8718 -71.0117 -84.7016 -80.816 138.725 -141.08 -158.817 -24.0791 -313.777 PRESSAVG: 336560 -70.4576 19.1146 40.1702 -5.05694 140.238 142.445 -106.891 113.434 -108.358 GPRESSAVG: 336560 -73.3673 24.0646 35.4705 -6.24641 149.432 143.419 -105.055 123.048 -114.531 TIMING: 336560 CPU: 1019.96, 0.00290675/step Wall: 1019.96, 0.00290675/step, 0.131967 hours remaining, 208.617188 MB of memory in use. ENERGY: 336560 752.5826 2087.4871 1960.3447 115.7955 -205760.5220 17598.7481 113.2053 0.0000 34258.4245 -148873.9344 299.1873 -183132.3589 -148776.2315 299.7415 -58.9439 -26.0600 555810.1585 -12.8593 -12.8223 PRESSURE: 336600 -180.744 -66.3236 157.587 9.6263 -29.0479 -175.389 -0.531197 -17.8541 -148.596 GPRESSURE: 336600 -176.361 -140.673 89.9093 78.076 -14.7888 -185.056 54.6722 -19.9211 -67.791 PRESSAVG: 336600 21.9535 -59.5874 66.6603 -24.9903 152.393 -5.90708 -68.8887 75.7402 -79.9017 GPRESSAVG: 336600 20.1001 -75.8949 71.3382 -21.9154 155.77 -4.119 -70.3716 73.6865 -81.4754 TIMING: 336600 CPU: 1020.08, 0.00294583/step Wall: 1020.08, 0.00294583/step, 0.133708 hours remaining, 208.617188 MB of memory in use. ENERGY: 336600 772.6355 2100.2062 1992.0342 109.7012 -206194.4600 17791.6572 115.3394 0.0000 34397.9913 -148914.8949 300.4062 -183312.8863 -148819.1851 300.7187 -119.4625 -86.3136 555944.1245 31.4815 31.4648 PRESSURE: 336640 98.1602 -43.8689 -10.9964 26.3305 4.13626 -200.573 -111.455 -22.2754 -65.1927 GPRESSURE: 336640 213.97 45.4472 -6.83512 45.3592 27.6069 -215.468 -73.9727 104.321 -99.9572 PRESSAVG: 336640 -62.712 -61.8492 85.0472 16.9474 46.4403 -126.603 -43.7241 39.6174 -30.756 GPRESSAVG: 336640 -59.2121 -53.4214 84.7675 23.2406 41.2415 -129.133 -36.6086 40.5712 -29.5847 TIMING: 336640 CPU: 1020.2, 0.00295676/step Wall: 1020.2, 0.00295676/step, 0.134171 hours remaining, 208.617188 MB of memory in use. ENERGY: 336640 747.9480 2122.4011 1955.4942 119.5701 -206250.4697 17960.1412 112.1082 0.0000 34291.6511 -148941.1557 299.4775 -183232.8068 -148850.9148 300.3359 12.3679 47.2066 555637.7137 -15.6759 -15.8518 PRESSURE: 336680 88.6749 -146.08 136.758 -111.066 -202.998 25.1176 80.0374 158.458 -389.526 GPRESSURE: 336680 116.464 -117.525 150.43 -45.4191 -216.653 25.7294 180.036 45.546 -305.744 PRESSAVG: 336680 190.936 -12.5039 93.1913 48.9663 -29.6283 -122.54 4.92808 43.4303 -204.461 GPRESSAVG: 336680 187.051 -12.1469 86.5807 40.6647 -30.9083 -119.563 0.10723 36.3157 -199.362 TIMING: 336680 CPU: 1020.32, 0.00295012/step Wall: 1020.32, 0.00295012/step, 0.133837 hours remaining, 208.617188 MB of memory in use. ENERGY: 336680 727.8764 2115.0868 1960.8647 104.3481 -206024.4179 17634.8349 114.4784 0.0000 34434.4453 -148932.4834 300.7246 -183366.9287 -148826.9545 299.3756 -167.9495 -135.3107 556142.2759 -14.3844 -14.4066 PRESSURE: 336720 199.094 -150.434 122.978 -181.252 -159.576 -94.0906 91.9001 -13.0566 122.436 GPRESSURE: 336720 240.025 -121.747 128.951 -223.302 -113.247 -138.354 125.972 77.7695 140.642 PRESSAVG: 336720 142.099 -22.8675 54.7814 -23.8945 -84.0882 -15.9701 29.2683 76.0541 -59.697 GPRESSAVG: 336720 143.22 -32.5858 63.3251 -12.8824 -83.1824 -17.6614 29.9808 85.8054 -62.7821 TIMING: 336720 CPU: 1020.43, 0.00291123/step Wall: 1020.43, 0.00291123/step, 0.13204 hours remaining, 208.617188 MB of memory in use. ENERGY: 336720 709.2273 2117.3846 1962.5934 119.4681 -206055.9872 17758.6792 104.7698 0.0000 34335.5683 -148948.2964 299.8611 -183283.8647 -148850.2776 300.0735 53.9845 89.1399 556099.8472 -0.5620 -0.9148 PRESSURE: 336760 61.7404 101.757 115.031 11.9147 -40.3137 157.344 39.7385 223.401 147.469 GPRESSURE: 336760 71.44 82.5321 62.4904 7.64493 43.4257 81.5013 33.703 288.373 157.852 PRESSAVG: 336760 171.678 60.0914 148.773 4.64664 -198.023 80.1875 110.038 164.809 0.42986 GPRESSAVG: 336760 177.144 63.0618 145.674 4.97243 -201.123 77.4288 105.623 160.577 -2.61249 TIMING: 336760 CPU: 1020.55, 0.00291738/step Wall: 1020.55, 0.00291738/step, 0.132287 hours remaining, 208.617188 MB of memory in use. ENERGY: 336760 713.8966 2133.2405 1972.6893 115.5130 -206017.5395 17737.6701 107.2002 0.0000 34245.3627 -148991.9670 299.0733 -183237.3297 -148896.3538 298.3060 56.2985 90.9060 556472.1962 -8.6386 -8.8639 PRESSURE: 336800 -94.2701 81.6168 2.20722 -58.7731 -144.389 90.4967 -92.68 69.5222 163.366 GPRESSURE: 336800 -58.064 78.3469 -30.2107 -135.915 -96.2997 70.1021 -127.216 86.2717 171.069 PRESSAVG: 336800 -100.651 55.3739 -11.0172 -63.2033 -124.604 38.7231 -103.607 67.5075 209.665 GPRESSAVG: 336800 -102.136 44.9156 -5.69935 -62.882 -129.665 42.322 -103.686 72.7078 217.049 TIMING: 336800 CPU: 1020.66, 0.00290303/step Wall: 1020.66, 0.00290303/step, 0.131604 hours remaining, 208.617188 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: 336800 747.3904 2115.9872 1979.7405 122.7798 -206021.1256 17667.7657 109.2576 0.0000 34276.1705 -149002.0340 299.3423 -183278.2045 -148895.5306 299.2152 -25.0975 5.5684 556911.9884 -5.1967 -4.9173 PRESSURE: 336840 218.044 269.178 -146.871 143.468 -116.531 18.7719 -201.5 -5.96288 149.204 GPRESSURE: 336840 272.628 310.917 -151.124 95.4263 -69.2429 20.8424 -211.488 -33.1332 145.497 PRESSAVG: 336840 136.92 174.44 -30.6642 30.1476 -69.7091 59.835 -114.075 24.2528 91.9811 GPRESSAVG: 336840 135.368 187.24 -29.9735 17.8844 -62.8209 57.1645 -114.129 15.1983 86.5411 TIMING: 336840 CPU: 1020.78, 0.00293064/step Wall: 1020.78, 0.00293064/step, 0.132823 hours remaining, 208.617188 MB of memory in use. ENERGY: 336840 728.0835 2111.0155 1967.3788 109.4047 -206398.6432 17936.3586 118.6853 0.0000 34348.2710 -149079.4459 299.9720 -183427.7168 -148984.2088 298.8768 83.5721 116.2940 556356.1928 53.0640 53.0295 PRESSURE: 336880 -145.185 95.9811 -51.7952 43.8388 -356.404 20.2598 -25.2485 57.4011 -204.983 GPRESSURE: 336880 -72.9468 99.449 -53.2628 58.7403 -345.264 -26.3508 -0.277672 54.5784 -191.862 PRESSAVG: 336880 60.8494 113.023 -61.1642 22.182 -99.6181 68.2937 -83.6468 94.2065 102.394 GPRESSAVG: 336880 62.428 119.527 -56.5072 26.0045 -101.081 67.1787 -87.6187 96.7011 102.631 TIMING: 336880 CPU: 1020.9, 0.00292248/step Wall: 1020.9, 0.00292248/step, 0.132421 hours remaining, 208.617188 MB of memory in use. ENERGY: 336880 703.3992 2089.3383 1983.2000 113.5539 -205919.3624 17531.9200 118.4794 0.0000 34261.9713 -149117.5004 299.2183 -183379.4717 -149011.8294 299.7152 -235.5243 -203.3578 557026.6428 21.2083 21.3261 PRESSURE: 336920 -106.125 -216.22 -15.4588 -223.53 47.6282 -145.442 -24.9044 -132.208 326.752 GPRESSURE: 336920 -43.5683 -86.2601 7.20352 -345.462 48.6305 -161.177 -6.20403 -213.924 357.766 PRESSAVG: 336920 40.1981 -11.7811 1.38104 -33.289 -86.7417 -42.4793 17.6112 -35.213 124.957 GPRESSAVG: 336920 36.0314 -5.44066 -6.65122 -36.893 -89.7606 -38.9624 21.52 -42.3927 131.547 TIMING: 336920 CPU: 1021.01, 0.00289078/step Wall: 1021.01, 0.00289078/step, 0.130952 hours remaining, 208.617188 MB of memory in use. ENERGY: 336920 696.3342 2106.3784 1956.4571 130.4260 -206587.6846 18045.3492 117.6314 0.0000 34472.7864 -149062.3218 301.0594 -183535.1083 -148967.9262 299.3821 89.4182 120.9429 556359.7842 26.1379 25.9392 PRESSURE: 336960 -63.8248 -148.06 80.4513 -127.436 149.844 -21.2957 186.439 24.397 186.038 GPRESSURE: 336960 -13.0412 -152.978 65.0656 -123.801 189.724 21.0846 97.0312 -32.9983 189.433 PRESSAVG: 336960 -60.8338 -90.2349 84.133 -76.5705 -67.6626 -130.711 125.696 -79.3923 14.0152 GPRESSAVG: 336960 -59.5626 -106.769 79.0145 -76.2449 -62.3277 -120.298 129.963 -78.9088 6.61816 TIMING: 336960 CPU: 1021.13, 0.00289271/step Wall: 1021.13, 0.00289271/step, 0.131008 hours remaining, 208.617188 MB of memory in use. ENERGY: 336960 734.1852 2102.7813 1948.8976 118.8126 -206453.9108 18031.1813 114.6646 0.0000 34298.4877 -149104.9003 299.5372 -183403.3881 -149009.2538 298.9711 90.6858 122.0385 555864.3372 -38.1604 -38.4241 PRESSURE: 337000 -188.97 -93.5047 -94.4952 -58.5049 141.052 242.46 93.0124 287.807 50.3238 GPRESSURE: 337000 -35.5774 -180.951 -63.7657 -45.0621 147.992 242.894 42.7545 277.705 -6.69787 PRESSAVG: 337000 -38.0533 -87.0325 -91.0783 -65.9716 68.8643 -58.157 59.6677 -26.6558 58.6605 GPRESSAVG: 337000 -34.5865 -82.1755 -97.0886 -64.9583 66.7879 -66.5626 57.6375 -23.1358 57.399 TIMING: 337000 CPU: 1021.25, 0.00293755/step Wall: 1021.25, 0.00293755/step, 0.133006 hours remaining, 208.617188 MB of memory in use. ENERGY: 337000 735.3349 2053.1070 1974.2535 119.0630 -206070.9359 17751.1464 120.0367 0.0000 34278.8501 -149039.1443 299.3657 -183317.9944 -148945.8950 299.9784 0.8022 35.2390 555737.3784 29.8239 29.8668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 337000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 337000 WRITING COORDINATES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 337000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 337040 29.689 -146.4 -227.836 -67.2458 58.3004 106.916 -18.0583 233.234 -21.7958 GPRESSURE: 337040 27.0405 -190.367 -278.159 -15.9421 163.13 95.6037 -34.0375 228.138 -25.2063 PRESSAVG: 337040 -92.8332 -176.041 -127.124 -116.352 48.7867 27.3589 87.3376 114.192 -27.4841 GPRESSAVG: 337040 -92.9919 -178.587 -118.844 -116.626 51.5409 21.9521 89.1308 114.511 -31.268 TIMING: 337040 CPU: 1021.47, 0.00568277/step Wall: 1021.47, 0.00568277/step, 0.25724 hours remaining, 208.742188 MB of memory in use. ENERGY: 337040 744.0257 2061.4203 1962.7965 112.9328 -205932.5558 17698.7608 105.4397 0.0000 34164.4633 -149082.7168 298.3668 -183247.1800 -148979.6847 299.8592 22.0645 54.9882 556227.4423 -23.8435 -24.2397 PRESSURE: 337080 72.3627 0.159664 -107.367 83.7604 255.943 147.697 42.272 257.441 -45.5722 GPRESSURE: 337080 47.9958 -84.4888 -105.326 71.2044 294.131 125.291 19.7378 276.539 35.9475 PRESSAVG: 337080 -30.7021 -118.564 -219.151 -31.3547 112.069 88.7108 -30.155 201.515 -63.931 GPRESSAVG: 337080 -36.7728 -118.437 -224.092 -25.9199 109.289 88.9167 -32.7607 206.055 -55.4135 TIMING: 337080 CPU: 1021.59, 0.00294524/step Wall: 1021.59, 0.00294524/step, 0.133288 hours remaining, 208.742188 MB of memory in use. ENERGY: 337080 727.2834 2063.5175 1969.5290 106.4959 -206267.7075 18038.0714 111.5294 0.0000 34089.7478 -149161.5330 297.7142 -183251.2809 -149065.0420 299.3577 94.2443 126.0247 555832.7283 5.8120 5.7010 PRESSURE: 337120 255.462 -51.1396 -66.4135 20.6466 -52.2947 65.1304 -31.54 78.8555 128.037 GPRESSURE: 337120 209.714 -45.3706 -134.062 20.1801 21.673 -7.75476 41.3274 132.701 205.237 PRESSAVG: 337120 54.5893 -104.971 -56.0072 -32.9345 42.1463 6.22878 35.6918 73.1848 -125.622 GPRESSAVG: 337120 55.464 -103.988 -53.5326 -34.4855 39.4454 5.50518 32.7289 69.1557 -124.897 TIMING: 337120 CPU: 1021.71, 0.00292517/step Wall: 1021.71, 0.00292517/step, 0.132348 hours remaining, 208.742188 MB of memory in use. ENERGY: 337120 725.7080 2120.3240 1965.8713 103.0402 -206625.8474 18023.7528 120.9994 0.0000 34398.7698 -149167.3820 300.4130 -183566.1517 -149064.6155 298.4047 110.4013 145.5412 555242.1000 -9.6289 -9.9960 PRESSURE: 337160 -189.93 -21.9127 116.858 16.6348 163.744 97.4664 125.218 170.816 -9.48139 GPRESSURE: 337160 -201.998 -107.04 56.675 136.762 153.03 4.73946 167.387 207.509 103.196 PRESSAVG: 337160 81.341 -71.6683 84.5527 -17.8013 59.8108 -72.9993 88.9711 -40.6717 8.01565 GPRESSAVG: 337160 81.9322 -74.3072 92.6273 -17.378 55.1328 -59.8487 82.2555 -53.2078 11.9588 TIMING: 337160 CPU: 1021.83, 0.00292055/step Wall: 1021.83, 0.00292055/step, 0.132106 hours remaining, 208.742188 MB of memory in use. ENERGY: 337160 727.6887 2107.3557 1967.7090 120.1199 -205935.9640 17615.9313 126.5277 0.0000 34193.5339 -149077.0977 298.6206 -183270.6316 -148983.2886 298.4776 -11.8891 18.0760 555136.6534 49.7225 49.6746 PRESSURE: 337200 143.121 -112.639 -84.1454 -144.488 -4.70657 -0.568936 -105.887 58.5068 -106.534 GPRESSURE: 337200 157.421 -131.155 -48.8705 -204.731 33.7723 -37.1746 -179.785 42.7501 -56.7611 PRESSAVG: 337200 -4.38985 -101.112 -30.3697 -89.3363 -22.6008 -35.4499 -27.9254 29.6527 -116.502 GPRESSAVG: 337200 0.782582 -95.7876 -34.7093 -94.5782 -17.2645 -45.1626 -26.3046 40.1399 -127.429 TIMING: 337200 CPU: 1021.94, 0.00286392/step Wall: 1021.94, 0.00286392/step, 0.129513 hours remaining, 208.742188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 337200 741.1822 2013.2760 1976.5581 106.6996 -206216.9876 17878.2056 109.8647 0.0000 34306.1894 -149085.0119 299.6045 -183391.2013 -148991.0945 298.5336 10.6270 44.8108 555945.9636 -47.8308 -47.9702 PRESSURE: 337240 -228.427 206.248 142.585 115.618 -140.069 48.7765 110.875 154.131 -147.64 GPRESSURE: 337240 -159.162 263.011 129.748 37.0729 -118.078 -30.626 181.51 199.504 -135.601 PRESSAVG: 337240 45.6177 17.3218 118.081 -46.9834 -141.579 -54.4832 88.7078 44.4997 75.8999 GPRESSAVG: 337240 43.1852 14.6395 117.324 -42.7174 -141.849 -61.946 97.7184 51.5402 78.2294 TIMING: 337240 CPU: 1022.06, 0.00288109/step Wall: 1022.06, 0.00288109/step, 0.130257 hours remaining, 208.742188 MB of memory in use. ENERGY: 337240 725.8940 2065.2823 1985.1789 108.9637 -205696.9541 17545.8906 117.8760 0.0000 34100.6692 -149047.1993 297.8096 -183147.8685 -148952.7414 299.7587 -172.0453 -137.6138 556307.2524 -6.6873 -6.8113 PRESSURE: 337280 78.6577 221.426 314.924 58.9278 -26.6899 -75.0243 183.306 7.78714 24.9201 GPRESSURE: 337280 111.573 225.285 301.427 -6.34127 41.8898 -70.1258 174.205 7.29555 17.088 PRESSAVG: 337280 -2.74148 71.9532 164.035 -47.2931 -61.3159 -30.1232 90.1001 53.1973 -38.4206 GPRESSAVG: 337280 -5.52019 70.2496 166.179 -43.8257 -60.3535 -13.6113 87.6529 47.1086 -36.0093 TIMING: 337280 CPU: 1022.17, 0.00292325/step Wall: 1022.17, 0.00292325/step, 0.132131 hours remaining, 208.742188 MB of memory in use. ENERGY: 337280 727.2938 2093.0466 1964.4483 108.2751 -205680.7420 17485.5316 115.6631 0.0000 34132.1687 -149054.3149 298.0847 -183186.4835 -148961.9110 298.5385 25.6293 56.8501 555332.3093 -34.1593 -33.9610 PRESSURE: 337320 -227.175 178.456 274.937 -3.28401 -219.622 -79.365 59.9701 -6.92199 152.55 GPRESSURE: 337320 -205.099 199.8 264.853 -21.3342 -173.579 -105.562 78.872 25.6334 164.65 PRESSAVG: 337320 38.5101 197.98 219.283 21.4223 -36.5816 -100.536 45.65 -35.8602 41.6898 GPRESSAVG: 337320 39.3228 198.552 219.462 19.3752 -39.5921 -104.218 44.4713 -36.0525 43.0078 TIMING: 337320 CPU: 1022.29, 0.00289832/step Wall: 1022.29, 0.00289832/step, 0.130972 hours remaining, 208.742188 MB of memory in use. ENERGY: 337320 743.1696 2100.0001 1953.4334 113.1951 -205841.3428 17526.9293 120.4517 0.0000 34195.3627 -149088.8009 298.6366 -183284.1636 -148992.6157 299.6058 -98.0819 -71.3426 555760.7054 14.5394 14.2462 PRESSURE: 337360 -157.312 22.8425 270.376 -74.452 -217.15 -98.3716 103.725 35.5803 -218.148 GPRESSURE: 337360 -92.2544 -1.15141 281.336 -55.9056 -169.505 33.9679 164.385 3.74098 -238.875 PRESSAVG: 337360 -49.6303 91.4277 240.847 -56.3407 -20.4626 46.8961 51.6038 157.366 158.81 GPRESSAVG: 337360 -48.2993 95.7726 244.86 -62.3643 -18.748 39.7586 53.4009 151.045 155.979 TIMING: 337360 CPU: 1022.4, 0.00289742/step Wall: 1022.4, 0.00289742/step, 0.130899 hours remaining, 208.742188 MB of memory in use. ENERGY: 337360 715.5612 2032.0124 1956.5543 114.7696 -205901.0266 17346.9304 109.0529 0.0000 34549.2235 -149076.9222 301.7270 -183626.1458 -148982.3057 299.6360 -197.5369 -166.8780 556432.8459 29.5725 29.6439 PRESSURE: 337400 -383.021 182.914 121.161 97.2659 23.8062 6.51818 92.8642 91.2012 -302.542 GPRESSURE: 337400 -374.948 168.978 73.6094 15.7026 -10.0948 -38.7137 105.977 78.544 -189.556 PRESSAVG: 337400 -89.312 31.2039 134.209 -59.7984 14.0604 -54.0446 7.70278 66.6974 -8.08887 GPRESSAVG: 337400 -91.4336 32.5155 127.81 -56.4292 17.386 -57.6209 9.20676 79.3701 -10.8095 TIMING: 337400 CPU: 1022.52, 0.00287235/step Wall: 1022.52, 0.00287235/step, 0.129734 hours remaining, 208.792969 MB of memory in use. ENERGY: 337400 749.3168 2050.8047 1949.8875 116.8544 -205941.4435 17473.0219 107.8471 0.0000 34393.5432 -149100.1680 300.3674 -183493.7112 -149004.1737 299.7771 -220.5855 -191.5330 556236.3984 -27.7802 -28.2857 PRESSURE: 337440 -199.504 -115.184 -184.964 -175 -184.425 -291.036 -56.6957 -164.547 218.914 GPRESSURE: 337440 -143.899 1.09069 -117.079 -182.622 -109.291 -378.691 -54.5608 -201.154 173.261 PRESSAVG: 337440 -20.2405 -60.6915 -43.4617 -130.679 -7.98588 -126.973 36.1719 -31.7378 19.6359 GPRESSAVG: 337440 -13.6211 -56.9339 -40.9052 -132.652 -8.95988 -129.706 33.9132 -43.8721 13.7045 TIMING: 337440 CPU: 1022.63, 0.00287302/step Wall: 1022.63, 0.00287302/step, 0.129733 hours remaining, 208.921875 MB of memory in use. ENERGY: 337440 746.0498 2101.5996 1958.3035 116.0032 -206252.8167 17711.9947 120.5725 0.0000 34396.2566 -149102.0366 300.3911 -183498.2932 -149009.3245 300.1003 -55.0048 -26.6434 555675.8826 -2.8635 -2.9588 PRESSURE: 337480 6.30128 -107.571 -101.753 -90.3996 132.068 -125.095 15.1806 73.0856 -547.202 GPRESSURE: 337480 21.572 -33.3066 -78.688 -191.363 165.822 -15.8156 4.89993 35.2429 -487.834 PRESSAVG: 337480 -20.0732 -54.6708 -126.19 -70.1129 209.578 -143.596 -4.42896 32.1031 -154.994 GPRESSAVG: 337480 -24.3746 -59.9775 -128.164 -76.8853 203.61 -142.345 -0.745731 37.4841 -144.38 TIMING: 337480 CPU: 1022.75, 0.00290649/step Wall: 1022.75, 0.00290649/step, 0.131212 hours remaining, 208.921875 MB of memory in use. ENERGY: 337480 731.5189 2045.7132 1975.1138 115.2716 -206084.2651 17656.7611 125.3975 0.0000 34294.6401 -149139.8489 299.5036 -183434.4890 -149036.2814 298.9533 -136.2774 -100.1466 556585.1353 11.5037 11.6185 PRESSURE: 337520 -38.6342 -72.3113 -33.3589 -63.418 -149.211 126.988 3.66205 220.538 51.1659 GPRESSURE: 337520 75.1665 -62.8167 -9.34474 -20.4325 -99.6078 138.804 -20.5077 130.977 -10.3655 PRESSAVG: 337520 97.7383 -6.71749 -99.5609 -6.63389 -8.15186 6.01579 -12.89 154.933 -121.147 GPRESSAVG: 337520 101.841 -10.5425 -94.9632 -4.92507 -3.50394 11.6787 -15.0866 147.283 -129.476 TIMING: 337520 CPU: 1022.87, 0.00287396/step Wall: 1022.87, 0.00287397/step, 0.129712 hours remaining, 208.921875 MB of memory in use. ENERGY: 337520 733.6107 2089.8014 1958.3241 113.0245 -206582.8830 18093.5825 113.0861 0.0000 34225.7737 -149255.6798 298.9022 -183481.4535 -149159.3233 298.8214 -45.5596 -11.6023 556021.3383 -10.5201 -10.3796 PRESSURE: 337560 -84.9385 -138.81 73.0842 -127.355 -62.008 -12.0985 45.748 -6.98199 -92.8048 GPRESSURE: 337560 -74.1946 -92.0903 -39.8056 -186.049 -78.1548 64.3594 91.9116 8.05652 6.44536 PRESSAVG: 337560 28.5009 -109.098 37.4013 -83.8103 146.621 -9.36475 44.3865 50.4886 75.863 GPRESSAVG: 337560 22.633 -110.312 35.2291 -83.4699 142.92 -13.7165 48.6896 56.8231 86.0645 TIMING: 337560 CPU: 1022.98, 0.00292487/step Wall: 1022.98, 0.00292487/step, 0.131976 hours remaining, 208.921875 MB of memory in use. ENERGY: 337560 759.1549 2070.9196 1960.9075 115.1782 -206311.8895 17878.8058 120.5502 0.0000 34138.5639 -149267.8093 298.1406 -183406.3732 -149169.7720 299.3455 -79.9171 -48.6347 557272.4769 83.6616 83.8725 PRESSURE: 337600 -96.3559 12.5838 27.7701 -33.065 -135.674 305.659 -54.1521 196.651 -35.955 GPRESSURE: 337600 -71.0463 3.83007 -24.6201 27.6667 -65.8666 187.246 5.3525 215.553 -34.1669 PRESSAVG: 337600 -38.3586 -35.9557 54.6488 -64.3758 61.4903 216.324 -13.291 162.332 -43.034 GPRESSAVG: 337600 -37.2424 -35.1687 64.8368 -62.1601 61.4629 214.43 -21.1069 163.475 -43.6419 TIMING: 337600 CPU: 1023.1, 0.00291779/step Wall: 1023.1, 0.00291779/step, 0.131625 hours remaining, 208.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 337600 754.9101 2061.9826 1958.2879 119.2955 -206312.6653 17745.1216 122.7210 0.0000 34207.7372 -149342.6093 298.7447 -183550.3465 -149241.3927 298.6986 -89.3283 -57.0266 556767.6987 -6.6341 -6.4738 PRESSURE: 337640 197.58 63.643 51.2935 38.9364 39.3471 210.143 -19.427 48.9452 15.7962 GPRESSURE: 337640 211.701 38.6344 21.7551 13.5495 53.496 238.833 27.7587 6.65395 90.1369 PRESSAVG: 337640 191.463 -29.8928 88.4095 -69.3105 3.04561 205.657 4.91494 60.8839 -116.146 GPRESSAVG: 337640 192.815 -24.179 68.8147 -75.1711 3.09676 207.101 13.9188 61.3887 -116.988 TIMING: 337640 CPU: 1023.22, 0.00290328/step Wall: 1023.22, 0.00290328/step, 0.130938 hours remaining, 208.921875 MB of memory in use. ENERGY: 337640 753.4262 2090.6059 1963.1339 109.9886 -206292.4745 17797.1524 113.2758 0.0000 34114.8832 -149350.0085 297.9338 -183464.8917 -149252.7967 298.1466 84.2410 118.4445 556168.4795 26.1208 26.3077 PRESSURE: 337680 -299.478 207.581 -36.9991 171.636 -65.5808 139.426 2.21457 -5.59992 78.7939 GPRESSURE: 337680 -215.677 203.991 -46.4653 153.064 -55.208 86.7302 8.09568 -27.6817 75.8549 PRESSAVG: 337680 -52.5743 101.511 1.02869 70.9242 133.249 144.265 -10.508 -15.0743 11.088 GPRESSAVG: 337680 -50.6754 94.672 12.6196 85.4406 131.675 152.672 -13.8963 -20.5064 9.0185 TIMING: 337680 CPU: 1023.33, 0.00290438/step Wall: 1023.33, 0.00290438/step, 0.130955 hours remaining, 208.921875 MB of memory in use. ENERGY: 337680 734.8381 2052.1379 1982.8853 111.4900 -206180.5845 17685.1717 113.9060 0.0000 34215.3828 -149284.7727 298.8114 -183500.1555 -149192.3230 298.8558 -95.4216 -65.0099 557439.7825 30.5876 30.0060 PRESSURE: 337720 -36.3092 102.639 -192.108 -8.90271 156.447 224.215 -39.0997 45.7644 -68.0178 GPRESSURE: 337720 17.1707 128.285 -111.141 24.4103 115.544 206.699 -172.644 94.717 15.0489 PRESSAVG: 337720 -32.8139 195.373 -162.916 119.334 102.807 163.364 -54.9871 3.00724 -55.195 GPRESSAVG: 337720 -31.7879 196.02 -164.99 115.781 102.095 167.299 -64.2247 0.5258 -54.752 TIMING: 337720 CPU: 1023.45, 0.00289597/step Wall: 1023.45, 0.00289597/step, 0.130544 hours remaining, 208.921875 MB of memory in use. ENERGY: 337720 746.7070 2026.0872 1967.9560 124.3775 -206223.6459 17704.7369 110.9195 0.0000 34228.8862 -149313.9756 298.9294 -183542.8618 -149222.7518 299.3749 17.3733 49.2546 556474.6368 4.9328 5.1851 PRESSURE: 337760 -40.2363 -55.8481 -138.52 -193.894 -169.647 9.9978 -62.1528 -164.779 -194.765 GPRESSURE: 337760 -30.5183 -49.6365 -107.487 -207.829 -131.218 22.9461 20.8244 -132.212 -141.716 PRESSAVG: 337760 -2.01099 189.837 -178.821 62.1502 92.5492 37.9108 -56.6806 -157.143 -65.1037 GPRESSAVG: 337760 -9.91657 185.955 -177.501 63.1835 102.325 25.8155 -46.5732 -147.255 -66.5074 TIMING: 337760 CPU: 1023.56, 0.00289907/step Wall: 1023.56, 0.00289907/step, 0.130652 hours remaining, 208.921875 MB of memory in use. ENERGY: 337760 726.8769 2068.5066 1967.4134 104.2423 -206396.5679 17659.2025 116.4783 0.0000 34515.2812 -149238.5667 301.4305 -183753.8480 -149145.1073 299.4246 -134.8828 -101.1508 557479.3547 8.4782 8.6337 PRESSURE: 337800 -217.935 137.278 -173.637 34.6998 -110.254 -7.64357 -183.956 -86.9875 11.5209 GPRESSURE: 337800 -186.342 217.134 -103.908 -23.0682 -75.6446 29.1009 -261.435 -43.8572 50.9929 PRESSAVG: 337800 -82.576 41.6245 -88.7308 -79.4302 30.0239 -13.1626 -51.1145 -136.278 49.7142 GPRESSAVG: 337800 -78.3102 49.5042 -85.9151 -83.3332 24.9078 -4.91246 -62.0713 -147.19 51.3024 TIMING: 337800 CPU: 1023.68, 0.00289691/step Wall: 1023.68, 0.00289692/step, 0.130522 hours remaining, 208.921875 MB of memory in use. ENERGY: 337800 746.5376 2091.8638 1965.6747 119.2368 -206242.6965 17828.8331 111.1676 0.0000 34169.2424 -149210.1404 298.4085 -183379.3828 -149124.5299 299.1329 -105.5562 -70.3313 557682.2202 -0.9460 -0.7000 PRESSURE: 337840 -103.288 76.0238 -22.419 25.9454 -58.1518 167.35 -118.596 215.195 -39.7909 GPRESSURE: 337840 -15.4199 125.957 41.4925 -33.4794 1.33568 136.197 -148.408 173.162 -87.9986 PRESSAVG: 337840 -120.718 106.736 -42.0922 27.1298 -36.5783 -89.4462 -96.3398 -100.51 87.7004 GPRESSAVG: 337840 -111.727 109.976 -46.127 26.6097 -39.1093 -97.6379 -96.3212 -91.0525 81.128 TIMING: 337840 CPU: 1023.8, 0.00291527/step Wall: 1023.8, 0.00291527/step, 0.131317 hours remaining, 208.921875 MB of memory in use. ENERGY: 337840 712.3922 2073.6195 1963.4553 114.1210 -205931.9558 17676.7350 109.6590 0.0000 34139.1684 -149142.8053 298.1458 -183281.9738 -149049.4800 299.5213 -67.0768 -34.0276 557357.8917 -23.1985 -23.2362 PRESSURE: 337880 19.3581 -28.7547 -33.6328 -38.0002 -151.451 -245.384 -242.398 -52.8231 83.1283 GPRESSURE: 337880 75.4302 17.6945 -10.237 -13.6448 -76.2688 -300.108 -340.99 -13.9068 62.1235 PRESSAVG: 337880 -17.717 -12.7918 19.3089 -49.1594 2.90225 -151.419 -137.947 -22.1503 106.335 GPRESSAVG: 337880 -22.9434 -21.9673 24.6925 -41.6363 7.69722 -146.594 -138.817 -24.9053 106.543 TIMING: 337880 CPU: 1023.91, 0.00289634/step Wall: 1023.91, 0.00289634/step, 0.130432 hours remaining, 208.921875 MB of memory in use. ENERGY: 337880 718.0387 2070.0487 1975.4567 115.7948 -206169.2024 17879.9282 115.2802 0.0000 34107.0714 -149187.5837 297.8655 -183294.6551 -149091.2767 298.9473 -16.3215 20.4283 557042.3256 30.5067 30.4324 PRESSURE: 337920 -140.313 -108.75 71.3569 -94.6687 -304.315 -115.175 -69.1996 74.2818 -396.172 GPRESSURE: 337920 -83.9496 -122.154 30.1201 -194.071 -270.138 -169.97 -71.441 160.54 -391.121 PRESSAVG: 337920 108.842 34.1413 114.812 35.2438 -137.692 -84.6425 -67.821 108.495 -51.3924 GPRESSAVG: 337920 109.262 34.1525 119.53 28.0018 -138.956 -80.2268 -62.6934 109.995 -50.2277 TIMING: 337920 CPU: 1024.03, 0.00289793/step Wall: 1024.03, 0.00289793/step, 0.130471 hours remaining, 208.921875 MB of memory in use. ENERGY: 337920 740.2354 2105.7723 1984.5090 109.1575 -205933.6986 17560.5558 110.4868 0.0000 34042.4802 -149280.5017 297.3014 -183322.9819 -149184.2962 297.7539 -280.2668 -248.4028 557817.9093 -26.7475 -26.6405 PRESSURE: 337960 7.54982 -50.5294 59.4588 13.2313 -266.296 20.4298 45.7932 217.352 -239.969 GPRESSURE: 337960 30.7738 -130.81 135.97 32.1765 -213.538 -6.19978 13.6273 278.284 -213.742 PRESSAVG: 337960 104.533 -140.741 175.062 -90.5112 -62.1608 -67.688 108.162 131.278 -41.6867 GPRESSAVG: 337960 99.5119 -133.128 170.585 -91.8771 -60.4808 -64.6621 108.039 124.372 -37.288 TIMING: 337960 CPU: 1024.14, 0.00291332/step Wall: 1024.14, 0.00291332/step, 0.131132 hours remaining, 208.921875 MB of memory in use. ENERGY: 337960 765.2971 2043.7442 1971.5393 109.3344 -206102.4662 17712.0193 113.2192 0.0000 34165.3084 -149222.0044 298.3741 -183387.3128 -149120.1262 298.1979 -166.2386 -132.1688 556853.5795 0.2287 0.5810 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 338000 WRITING COORDINATES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 338000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 338000 -29.366 -7.8745 54.7626 55.325 -130.98 -274.715 149.778 -127.448 118.056 GPRESSURE: 338000 12.7941 0.764559 122.818 35.9524 -90.7817 -253.359 183.639 -153.135 124.899 PRESSAVG: 338000 27.1971 -146.308 -41.9044 -87.1873 -16.4799 -216.274 -8.97344 -37.553 21.46 GPRESSAVG: 338000 35.643 -157.175 -44.2001 -86.9662 -20.6017 -221.783 -8.25229 -33.0027 17.1356 TIMING: 338000 CPU: 1024.31, 0.00401833/step Wall: 1024.31, 0.00401833/step, 0.180825 hours remaining, 208.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 338000 756.2237 2038.6459 1952.5287 107.7606 -206130.6036 17670.8125 116.9528 0.0000 34152.2380 -149335.4414 298.2600 -183487.6794 -149247.6441 298.9966 -14.0967 15.6370 556209.7833 10.7257 10.7256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 338000 PRESSURE: 338040 -128.711 -32.9249 -1.18163 56.2636 -39.0063 169.283 43.4388 200.943 -262.159 GPRESSURE: 338040 -82.8688 40.315 12.3168 32.4025 -12.2261 191.639 54.2897 119.307 -230.982 PRESSAVG: 338040 29.6315 -121.993 53.5746 -35.4412 -11.2344 38.19 131.571 121.157 -22.5376 GPRESSAVG: 338040 26.2794 -118.846 52.7659 -39.5766 -10.5814 38.3079 131.958 123.052 -18.1211 TIMING: 338040 CPU: 1024.42, 0.00295479/step Wall: 1024.42, 0.00295479/step, 0.132933 hours remaining, 208.921875 MB of memory in use. ENERGY: 338040 704.8646 2085.4209 1942.5753 118.4751 -205921.3289 17510.1933 127.9599 0.0000 34169.3309 -149262.5090 298.4093 -183431.8400 -149171.4690 297.8954 -143.2924 -108.6922 556465.6857 -1.3802 -0.8077 PRESSURE: 338080 -157.708 -57.8213 52.3853 36.9261 -35.5528 -129.141 39.1384 -152.79 -390.7 GPRESSURE: 338080 -102.958 -165.31 126.36 111.098 -1.80627 -194.12 52.2957 -48.6694 -372.817 PRESSAVG: 338080 17.3726 -14.4581 128.564 69.7916 186.824 30.2021 142.187 27.056 -173.17 GPRESSAVG: 338080 12.4468 -14.2181 125.279 55.7232 187.361 25.4275 138.993 29.9343 -169.627 TIMING: 338080 CPU: 1024.54, 0.00290408/step Wall: 1024.54, 0.00290408/step, 0.130619 hours remaining, 208.921875 MB of memory in use. ENERGY: 338080 706.3980 2064.1580 1971.5093 110.9493 -205970.4787 17654.9444 123.5526 0.0000 34142.6359 -149196.3312 298.1761 -183338.9671 -149096.1934 298.7450 -194.6537 -159.1936 557580.1024 10.3421 10.0602 PRESSURE: 338120 -26.7805 1.53802 310.117 78.9105 -54.4378 9.15409 268.207 13.5121 -211.329 GPRESSURE: 338120 19.9277 29.1361 248.745 31.8034 -15.7587 23.7888 239.378 5.13181 -197.031 PRESSAVG: 338120 62.4051 -29.4893 99.2176 59.1408 124.135 22.8374 78.6723 10.7196 -158.769 GPRESSAVG: 338120 66.3276 -32.6284 102.789 79.6377 125.231 27.8285 76.6744 16.4353 -163.345 TIMING: 338120 CPU: 1024.66, 0.00293291/step Wall: 1024.66, 0.00293291/step, 0.131883 hours remaining, 208.921875 MB of memory in use. ENERGY: 338120 728.7907 2086.6160 1928.8436 118.0871 -206347.0842 17840.6099 115.8213 0.0000 34354.2690 -149174.0465 300.0244 -183528.3155 -149075.1746 299.5678 -97.5158 -64.2873 557444.9605 9.2572 9.4045 PRESSURE: 338160 -196.93 -138.779 200.378 -132.998 94.3241 213.467 107.498 171.44 -355.521 GPRESSURE: 338160 -130.978 -151.341 201.324 -101.313 112.07 146.244 130.479 132.467 -337.648 PRESSAVG: 338160 104.257 -11.4213 153.368 32.1581 174.205 96.5827 69.5929 84.9752 -301.866 GPRESSAVG: 338160 103.847 -5.50825 148.482 26.2115 169.39 99.0018 73.3727 68.804 -296.626 TIMING: 338160 CPU: 1024.77, 0.00290635/step Wall: 1024.77, 0.00290635/step, 0.130657 hours remaining, 208.921875 MB of memory in use. ENERGY: 338160 736.4104 2080.3473 1947.2407 107.3908 -206197.2044 17818.0336 123.6342 0.0000 34230.2673 -149153.8800 298.9414 -183384.1473 -149054.8183 299.5408 -152.7090 -118.8522 558085.0261 -7.8012 -7.7964 PRESSURE: 338200 51.4664 117.093 226.826 56.1278 87.7475 -8.78461 111.474 -9.14314 -251.997 GPRESSURE: 338200 68.3384 256.876 135.938 65.5067 123.484 39.1907 127.577 -46.1133 -204.6 PRESSAVG: 338200 23.5469 -1.96821 149.999 -28.8017 11.9 12.8593 46.0181 3.69706 -52.4422 GPRESSAVG: 338200 18.7718 -2.26865 138.374 -18.5027 13.9169 16.9565 50.7961 8.02881 -49.9049 TIMING: 338200 CPU: 1024.89, 0.00293928/step Wall: 1024.89, 0.00293928/step, 0.132104 hours remaining, 208.921875 MB of memory in use. ENERGY: 338200 729.6926 2068.0370 1944.9679 108.3447 -206259.4174 17945.7965 122.2542 0.0000 34223.2639 -149117.0606 298.8803 -183340.3245 -149028.2400 299.5344 -37.5945 -4.2591 558415.3190 -5.6651 -5.7387 PRESSURE: 338240 -206.061 127.869 -82.9217 29.2737 -371.386 -107.783 -69.7482 -190.574 -32.1699 GPRESSURE: 338240 -128.314 134.219 -68.6567 7.3624 -315.394 -183.489 -44.4365 -131.566 -67.7915 PRESSAVG: 338240 76.9878 73.8671 192.523 -17.8203 121.228 -18.0831 139.135 -55.3079 -113.404 GPRESSAVG: 338240 84.8928 73.6772 203.681 -36.7464 124.626 -24.9302 138.874 -44.1035 -124.878 TIMING: 338240 CPU: 1025.01, 0.00290487/step Wall: 1025.01, 0.00290487/step, 0.130526 hours remaining, 208.921875 MB of memory in use. ENERGY: 338240 719.6294 2121.0023 1944.7312 101.9162 -206004.8867 17566.1604 125.2260 0.0000 34286.0924 -149140.1288 299.4290 -183426.2212 -149048.3120 300.0379 -203.2059 -170.4998 558049.9624 28.2704 28.2137 PRESSURE: 338280 70.1756 -46.4139 -107.313 -84.8164 -7.5779 -23.0548 -15.9872 -174.017 125.048 GPRESSURE: 338280 116.236 -33.7638 -140.255 -77.8224 14.4917 -97.5929 28.971 -182.604 153.156 PRESSAVG: 338280 -46.0097 51.9073 -16.6383 -21.1907 15.1503 27.1337 54.9804 -100.849 -40.014 GPRESSAVG: 338280 -52.0018 52.3801 -15.8818 -18.779 16.3592 29.9904 52.7198 -109.456 -35.1121 TIMING: 338280 CPU: 1025.12, 0.00293984/step Wall: 1025.12, 0.00293984/step, 0.132064 hours remaining, 208.921875 MB of memory in use. ENERGY: 338280 662.5350 2008.4985 1960.2595 118.0509 -206022.9336 17827.2753 122.1246 0.0000 34198.5788 -149125.6108 298.6647 -183324.1896 -149022.2698 299.2001 62.5485 94.6280 557394.1679 -23.6245 -23.5849 PRESSURE: 338320 161.323 -120.833 69.3632 -67.3373 -6.19901 -19.1591 211.2 -195.989 -252.629 GPRESSURE: 338320 163.328 -155.943 32.1912 -12.7817 28.1684 -18.811 223.919 -185.308 -192.205 PRESSAVG: 338320 0.973727 -125.752 -43.6827 -114.079 42.5067 -28.7837 60.9372 -187.735 -105.201 GPRESSAVG: 338320 4.08327 -126.363 -42.1213 -113.948 40.8077 -26.0268 58.054 -188.248 -105.67 TIMING: 338320 CPU: 1025.24, 0.00292863/step Wall: 1025.24, 0.00292863/step, 0.131528 hours remaining, 208.921875 MB of memory in use. ENERGY: 338320 724.1244 2064.2192 1972.7833 128.9663 -205844.5257 17621.1628 123.1262 0.0000 34153.5399 -149056.6034 298.2714 -183210.1434 -148961.3496 298.3015 -32.5017 -0.2362 557980.3855 -20.5737 -20.2598 PRESSURE: 338360 -107.582 -194.533 -132.321 -36.3291 -123.612 -11.1224 34.881 -144.838 5.4978 GPRESSURE: 338360 -83.4857 -184.947 -108.614 -61.2291 -99.7449 11.3692 -39.9978 -201.28 52.5075 PRESSAVG: 338360 -50.6998 -47.0758 -154.807 61.2461 -77.592 30.5784 18.9784 -129.467 140.116 GPRESSAVG: 338360 -53.6112 -51.0249 -154.21 71.9754 -78.6733 19.6043 23.1198 -128.64 143.72 TIMING: 338360 CPU: 1025.36, 0.00289932/step Wall: 1025.36, 0.00289932/step, 0.130179 hours remaining, 208.921875 MB of memory in use. ENERGY: 338360 689.2976 2040.6590 1963.4827 106.3474 -206035.0347 17791.8922 127.0454 0.0000 34207.4602 -149108.8502 298.7423 -183316.3105 -149015.9074 298.1381 -75.2320 -43.5744 557794.5329 3.9413 3.8117 PRESSURE: 338400 234.109 -235.809 -138.739 -65.5259 6.34768 25.7425 -45.274 -74.4957 64.9461 GPRESSURE: 338400 252.026 -170.711 -204.775 -77.4319 82.0004 76.4752 -5.26718 -141.053 80.7027 PRESSAVG: 338400 75.0692 -188.565 -141.62 -20.1413 -38.9022 5.44262 -8.08782 -111.932 75.698 GPRESSAVG: 338400 73.418 -183.128 -145.13 -19.6065 -35.446 6.34468 -7.87862 -104.241 73.6981 TIMING: 338400 CPU: 1025.47, 0.00292905/step Wall: 1025.47, 0.00292905/step, 0.131482 hours remaining, 208.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 338400 717.1437 2042.5749 1967.9061 105.6386 -206169.2657 17876.8202 115.1670 0.0000 34234.7441 -149109.2711 298.9805 -183344.0153 -149007.5918 298.3235 101.8009 138.2429 557364.3976 37.2883 37.2234 PRESSURE: 338440 66.1958 -2.04404 -72.447 90.936 -142.676 8.25995 -86.1422 -73.0875 -49.1872 GPRESSURE: 338440 78.9375 1.1707 -94.333 61.1066 -38.2871 122.052 -44.4235 -177.814 -69.904 PRESSAVG: 338440 -39.3606 -116.551 -51.9523 32.2634 114.816 65.2839 -6.22222 -40.19 -46.0475 GPRESSAVG: 338440 -33.7349 -129.532 -44.8565 28.0867 111.921 76.3153 -7.70442 -51.5273 -47.9325 TIMING: 338440 CPU: 1025.59, 0.00293254/step Wall: 1025.59, 0.00293254/step, 0.131606 hours remaining, 208.921875 MB of memory in use. ENERGY: 338440 749.8206 2047.4680 1940.4049 104.6172 -205841.3772 17775.1522 115.6406 0.0000 34088.0207 -149020.2529 297.6992 -183108.2736 -148929.1653 298.8242 -41.8892 -9.7512 558237.7895 9.8025 10.0845 PRESSURE: 338480 -184.278 93.0622 82.2957 99.3772 150.032 -171.909 19.8038 -120.992 140.048 GPRESSURE: 338480 -67.9873 63.9115 73.2701 87.6372 183.752 -179.896 -12.4028 -119.624 95.6792 PRESSAVG: 338480 -11.0695 80.3995 16.2056 115.965 -35.9272 -141.55 -33.541 -145.018 -2.89653 GPRESSAVG: 338480 -9.06455 95.7183 8.14127 117.259 -35.2552 -138.054 -36.3329 -142.07 -5.7257 TIMING: 338480 CPU: 1025.71, 0.00296315/step Wall: 1025.71, 0.00296315/step, 0.132947 hours remaining, 208.921875 MB of memory in use. ENERGY: 338480 739.2232 2028.6548 1952.5835 114.1568 -205977.3900 17862.9699 111.2699 0.0000 34140.8392 -149027.6928 298.1604 -183168.5320 -148934.4518 297.7985 35.2673 70.4812 557324.9553 -16.6311 -16.6818 PRESSURE: 338520 -78.1579 -83.5001 -0.789298 -187.249 -207.419 -254.785 -71.0081 -128.324 5.78734 GPRESSURE: 338520 -32.1729 -60.8752 3.35121 -113.766 -133.967 -309.639 -86.2827 -127.045 -6.19284 PRESSAVG: 338520 -5.15734 -12.3814 67.9834 -52.7407 56.0454 -156.391 -5.67774 -79.7767 -12.5091 GPRESSAVG: 338520 -10.4661 -20.7693 67.734 -49.4531 60.1253 -164.876 -0.573581 -79.3454 -10.5272 TIMING: 338520 CPU: 1025.83, 0.00289896/step Wall: 1025.83, 0.00289896/step, 0.130034 hours remaining, 208.921875 MB of memory in use. ENERGY: 338520 724.4126 1996.2089 1954.2581 122.3849 -205785.3783 17654.8424 118.0870 0.0000 34122.7810 -149092.4035 298.0027 -183215.1844 -148998.1082 298.6110 -93.2632 -57.4444 557972.5853 12.7930 13.0440 PRESSURE: 338560 -151.297 53.3103 -2.42526 -92.895 168.682 -114.763 -116.524 51.2078 22.0546 GPRESSURE: 338560 -126.092 -7.49643 61.6585 -75.103 176.316 -114.347 -210.485 99.494 89.126 PRESSAVG: 338560 -36.3005 84.3485 -75.3126 -54.4365 -4.57226 -145.262 -147.253 5.71777 96.2267 GPRESSAVG: 338560 -32.3645 89.0468 -70.1146 -65.9653 -10.4091 -151.016 -156.459 15.3046 96.5789 TIMING: 338560 CPU: 1025.94, 0.00293277/step Wall: 1025.94, 0.00293277/step, 0.131519 hours remaining, 208.921875 MB of memory in use. ENERGY: 338560 709.8310 2073.3780 1968.9835 120.6267 -206081.0991 17775.3537 126.0730 0.0000 34184.5474 -149122.3056 298.5422 -183306.8531 -149026.2822 298.6717 13.1467 46.4500 556748.2064 18.4513 17.9351 PRESSURE: 338600 217.868 178.682 161.037 109.562 37.2255 -161.797 21.7085 2.53677 578.257 GPRESSURE: 338600 267.265 62.2994 139.989 149.785 105.891 -115.635 76.881 77.4794 572.833 PRESSAVG: 338600 -37.8061 213.995 89.3555 100.79 -14.6645 -103.501 -57.1028 62.1254 128.999 GPRESSAVG: 338600 -38.6328 210.558 81.2783 99.6474 -11.9343 -95.3338 -44.6052 55.9486 129.064 TIMING: 338600 CPU: 1026.06, 0.00294178/step Wall: 1026.06, 0.00294178/step, 0.13189 hours remaining, 208.921875 MB of memory in use. ENERGY: 338600 684.8508 2049.6355 1957.0448 101.9849 -206403.0206 18170.7136 127.3974 0.0000 34118.7600 -149192.6337 297.9676 -183311.3937 -149096.7339 297.5531 277.7837 315.3296 556409.9751 25.5094 26.1656 PRESSURE: 338640 -328.213 -18.1512 253.73 -2.60862 -130.261 -122.653 151.793 15.0841 190.181 GPRESSURE: 338640 -240.52 99.6877 254.547 -89.5066 -138.425 -9.24311 217.922 -10.8658 207.657 PRESSAVG: 338640 -173.381 11.1271 -13.5384 -12.4681 -80.3809 -88.502 -133.899 63.9706 169.586 GPRESSAVG: 338640 -180.235 3.38514 -7.33044 -1.19611 -76.2306 -93.5489 -139.832 65.0355 172.212 TIMING: 338640 CPU: 1026.18, 0.00290123/step Wall: 1026.18, 0.00290123/step, 0.13004 hours remaining, 208.921875 MB of memory in use. ENERGY: 338640 728.1100 1997.6088 1955.4735 123.8602 -205847.2740 17656.2892 115.7573 0.0000 34124.8942 -149145.2808 298.0212 -183270.1750 -149053.4203 297.9219 -89.4311 -57.0959 557725.5229 -28.0587 -28.0845 PRESSURE: 338680 54.7494 -171.014 -6.58056 -118.454 -268.561 212.629 -67.5865 237.322 -266.994 GPRESSURE: 338680 145.594 -262.895 -24.6489 -107.896 -206.868 232.586 -21.3117 238.187 -327.803 PRESSAVG: 338680 -52.273 -50.1692 54.4694 -7.35366 -54.5635 19.1515 -10.4016 89.4532 112.124 GPRESSAVG: 338680 -52.1841 -39.9545 57.0345 -16.6027 -53.6286 20.5231 -10.4311 90.1106 109.891 TIMING: 338680 CPU: 1026.29, 0.00291198/step Wall: 1026.29, 0.00291198/step, 0.130489 hours remaining, 208.921875 MB of memory in use. ENERGY: 338680 720.4345 2017.8165 1934.4074 110.4277 -205958.0551 17724.4685 113.3890 0.0000 34176.9495 -149160.1620 298.4758 -183337.1115 -149066.0707 297.8098 -160.2685 -129.6922 558432.9500 1.7625 1.3593 PRESSURE: 338720 88.5195 -11.8509 122.479 -0.0293986 17.5157 23.1519 30.9512 -95.0613 -33.3342 GPRESSURE: 338720 110.433 68.267 135.834 -55.3118 63.0704 93.9357 38.2662 -86.9331 -13.525 PRESSAVG: 338720 28.8977 -133.689 120.792 -102.419 -85.1267 51.616 27.1696 -1.45565 7.77435 GPRESSAVG: 338720 34.0805 -130.929 118.773 -109.161 -89.7172 49.6772 22.2864 -5.16313 6.59578 TIMING: 338720 CPU: 1026.41, 0.0029294/step Wall: 1026.41, 0.0029294/step, 0.131237 hours remaining, 208.921875 MB of memory in use. ENERGY: 338720 700.6284 2026.7610 1959.0214 112.8689 -206303.0882 17975.2475 118.5321 0.0000 34235.4020 -149174.6269 298.9863 -183410.0289 -149079.1704 298.6811 24.2337 53.3261 557737.7884 -16.1516 -16.3470 PRESSURE: 338760 111.746 -62.8953 67.7643 2.3675 280.686 -59.046 -17.4172 -206.007 247.972 GPRESSURE: 338760 165.036 -32.2337 -18.7369 -15.3576 307.213 -62.7816 2.07784 -228.607 273.041 PRESSAVG: 338760 83.8522 -98.3216 82.9147 -48.8861 106.582 4.08706 -3.20481 -130.682 -167.149 GPRESSAVG: 338760 84.1573 -98.3812 80.9286 -43.2797 104.996 -8.42554 4.10553 -121.688 -165.041 TIMING: 338760 CPU: 1026.53, 0.00289616/step Wall: 1026.53, 0.00289616/step, 0.129716 hours remaining, 208.921875 MB of memory in use. ENERGY: 338760 710.7333 1990.9575 1986.3336 111.8067 -206567.4692 18171.4752 121.3893 0.0000 34355.6752 -149119.0984 300.0367 -183474.7736 -149024.0292 299.0858 213.4683 248.4302 556448.4797 7.7619 8.0373 PRESSURE: 338800 -138.166 34.6993 -64.2153 120.282 102.909 109.724 -139.17 -53.1074 -74.3893 GPRESSURE: 338800 -96.9926 104.205 -85.2165 60.3238 128.353 95.4481 -114.256 -69.0644 -46.0947 PRESSAVG: 338800 -93.5473 -22.4473 -8.56301 61.6338 106.57 90.4674 -85.6622 -62.3876 -39.5723 GPRESSAVG: 338800 -91.3175 -31.7099 -2.54947 73.7203 108.241 97.286 -91.9344 -57.0796 -42.5702 TIMING: 338800 CPU: 1026.64, 0.00294405/step Wall: 1026.64, 0.00294405/step, 0.131828 hours remaining, 208.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 338800 743.2934 1989.0165 1989.8311 121.5764 -206236.3548 17889.6426 125.3823 0.0000 34164.1716 -149213.4410 298.3642 -183377.6126 -149123.5390 298.8355 -36.5488 -4.9115 557325.9153 -8.8498 -8.5488 PRESSURE: 338840 -261.446 -62.4452 96.3966 -14.3829 326.438 276.512 120.617 90.3707 262.065 GPRESSURE: 338840 -225.842 -50.7101 88.4488 -68.4593 406.853 262.923 150.944 23.9487 253.244 PRESSAVG: 338840 -79.0172 -69.1061 63.7875 -1.4412 160.409 148.593 38.5038 -23.152 -74.871 GPRESSAVG: 338840 -86.6468 -66.1727 62.1743 -2.76867 163.114 153.577 40.2965 -36.5443 -69.1124 TIMING: 338840 CPU: 1026.76, 0.00291039/step Wall: 1026.76, 0.00291039/step, 0.130288 hours remaining, 208.921875 MB of memory in use. ENERGY: 338840 692.9684 2074.8696 1971.1231 115.3215 -206089.8771 17698.1331 113.4787 0.0000 34174.7624 -149249.2202 298.4567 -183423.9826 -149168.2414 299.2657 109.0191 144.7519 556429.0854 2.1735 2.4516 PRESSURE: 338880 27.5694 -218.281 -59.3144 -140.18 74.7451 70.0131 13.5645 -52.4283 -127.219 GPRESSURE: 338880 61.5819 -243.8 16.0172 -115.897 40.0268 92.3122 19.9896 -22.8947 -20.5571 PRESSAVG: 338880 -225.123 -133.042 -68.0568 -72.5702 67.8347 192.917 -6.63578 26.9799 198.754 GPRESSAVG: 338880 -215.634 -131.887 -69.063 -76.8218 60.9141 184.645 -7.44641 32.3355 196.373 TIMING: 338880 CPU: 1026.88, 0.00293146/step Wall: 1026.88, 0.00293146/step, 0.131199 hours remaining, 208.921875 MB of memory in use. ENERGY: 338880 726.4470 2073.1614 1974.3525 119.7713 -206011.7496 17776.3365 110.8454 0.0000 33981.9121 -149248.9235 296.7725 -183230.8355 -149153.7243 297.4082 -8.3014 27.0172 557215.3811 13.8220 13.8843 PRESSURE: 338920 59.5509 -73.1602 -147.068 -18.395 -207.483 24.6315 -144.184 -0.39925 97.3064 GPRESSURE: 338920 87.9196 -190.627 -220.753 3.35407 -169.991 -6.04558 -22.5696 42.1016 137.885 PRESSAVG: 338920 15.5394 -123.449 -55.4641 -58.7554 -101.83 44.3628 -22.3826 -46.2746 -73.3812 GPRESSAVG: 338920 12.6131 -123.217 -60.6021 -59.2101 -101.035 45.8051 -15.1487 -48.5183 -69.9909 TIMING: 338920 CPU: 1027, 0.00291723/step Wall: 1027, 0.00291723/step, 0.13053 hours remaining, 208.921875 MB of memory in use. ENERGY: 338920 754.3030 2054.8041 1935.5561 113.7389 -206332.2292 17829.2904 117.5276 0.0000 34235.4298 -149291.5793 298.9865 -183527.0092 -149195.5699 297.3753 -16.8751 18.6047 557363.1544 -53.2238 -52.8043 PRESSURE: 338960 62.7479 -3.96265 112.856 24.9349 31.5583 -75.4548 88.0465 0.0465939 380.824 GPRESSURE: 338960 138.254 -50.0535 150.65 -26.6268 116.533 -106.272 43.2422 -1.55617 324.119 PRESSAVG: 338960 -8.54979 -117.065 -63.6942 -86.6198 -153.711 -39.99 -83.0326 -4.20574 254.391 GPRESSAVG: 338960 -10.5305 -121.333 -60.655 -82.6721 -147.363 -33.3743 -81.2934 -6.74829 250.707 TIMING: 338960 CPU: 1027.11, 0.0028997/step Wall: 1027.11, 0.0028997/step, 0.129713 hours remaining, 208.921875 MB of memory in use. ENERGY: 338960 714.6693 2094.3698 1969.8005 115.5713 -206392.9451 17948.1358 123.2246 0.0000 34168.2003 -149258.9735 298.3994 -183427.1738 -149171.5920 297.4440 158.3768 192.9686 556317.8179 30.7100 30.9376 PRESSURE: 339000 -263.015 -33.1218 82.0936 -44.3295 22.0253 29.8815 71.9651 59.1383 23.524 GPRESSURE: 339000 -239.317 -83.6387 90.7015 37.1366 31.6005 88.1432 95.1988 57.899 97.1408 PRESSAVG: 339000 -80.0549 5.27782 72.3887 11.0476 -60.0765 -29.83 58.6966 25.0037 78.8188 GPRESSAVG: 339000 -74.9025 7.65489 70.8072 7.71674 -66.7254 -33.9378 50.6197 27.4022 81.7383 TIMING: 339000 CPU: 1027.23, 0.00293218/step Wall: 1027.23, 0.00293218/step, 0.131134 hours remaining, 208.921875 MB of memory in use. ENERGY: 339000 760.1419 1987.7529 1976.9823 130.9071 -206114.6442 17703.4487 126.5319 0.0000 34173.4732 -149255.4061 298.4454 -183428.8794 -149159.6196 298.2836 -72.4884 -36.8584 556022.2050 -20.4375 -19.9632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 339000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 339000 WRITING COORDINATES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 339000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 339040 -427.043 104.003 40.3006 106.523 -119.331 -14.9024 19.1278 -75.5991 -229.128 GPRESSURE: 339040 -400.77 78.1971 58.333 161.875 -69.8858 -27.4857 8.33411 -78.1722 -223.869 PRESSAVG: 339040 -183.102 -10.2709 -3.71052 -10.5914 209.038 66.9715 -23.126 57.9073 -65.4292 GPRESSAVG: 339040 -186.194 -7.55426 -4.53214 -11.9229 210.59 77.7155 -20.7207 49.2452 -64.9613 TIMING: 339040 CPU: 1027.36, 0.00334938/step Wall: 1027.36, 0.00334938/step, 0.149754 hours remaining, 208.921875 MB of memory in use. ENERGY: 339040 727.3462 2052.8100 1960.4261 114.4783 -205690.4947 17479.9499 114.0924 0.0000 34094.9573 -149146.4344 297.7597 -183241.3916 -149050.5093 298.0799 -258.5002 -231.5083 557143.8080 -13.1645 -13.5219 PRESSURE: 339080 -81.1215 -133.123 -27.3502 -155.131 -222.399 131.344 -26.3121 119.249 -337.408 GPRESSURE: 339080 -90.3528 -87.6673 -47.6701 -180.925 -186.604 216.518 25.9858 80.8539 -261.791 PRESSAVG: 339080 -105.575 -90.8371 -38.6118 -102.408 -32.2516 33.7733 -41.7415 -5.79931 62.8322 GPRESSAVG: 339080 -105.93 -81.739 -25.5693 -101.608 -32.2723 30.619 -53.0041 8.90781 62.5678 TIMING: 339080 CPU: 1027.48, 0.00290642/step Wall: 1027.48, 0.00290642/step, 0.129917 hours remaining, 208.921875 MB of memory in use. ENERGY: 339080 703.9852 2045.0075 1962.3518 130.4835 -206056.1021 17730.9921 120.9391 0.0000 34205.4396 -149156.9031 298.7246 -183362.3427 -149058.2122 298.0715 -213.6429 -179.5827 557899.1910 -24.9980 -25.2114 PRESSURE: 339120 -119.779 -57.2117 106.613 -63.017 266.885 -80.7829 103.792 -128.489 3.02253 GPRESSURE: 339120 -5.16232 -49.601 75.7393 -28.1507 222.29 -52.7005 105.608 -144.377 25.4772 PRESSAVG: 339120 62.7176 24.7034 24.1869 6.47713 -58.0117 -18.8237 19.6698 -50.8313 -45.0742 GPRESSAVG: 339120 60.7329 22.5848 14.0532 2.35558 -48.7973 -23.2112 29.0577 -61.8488 -52.2508 TIMING: 339120 CPU: 1027.6, 0.00293607/step Wall: 1027.6, 0.00293607/step, 0.13121 hours remaining, 208.921875 MB of memory in use. ENERGY: 339120 741.6342 2056.4208 1967.2888 121.0551 -206244.8298 17972.1096 124.0660 0.0000 34110.9324 -149151.3229 297.8993 -183262.2553 -149055.7340 297.9086 50.0428 80.8681 556891.3642 -13.4561 -13.4384 PRESSURE: 339160 225.865 -88.0113 176.388 -40.6826 62.9595 96.1186 158.485 9.38311 81.1352 GPRESSURE: 339160 324.985 -130.779 170 -19.2095 4.80529 49.4349 184.161 48.4014 153.587 PRESSAVG: 339160 -58.7414 -19.4912 118.578 -6.42403 121.34 5.43933 97.8988 -54.2776 -52.4732 GPRESSAVG: 339160 -58.3711 -26.3127 114.07 -4.76585 112.156 -10.9262 91.8674 -32.6549 -43.9078 TIMING: 339160 CPU: 1027.71, 0.00289032/step Wall: 1027.71, 0.00289032/step, 0.129133 hours remaining, 208.921875 MB of memory in use. ENERGY: 339160 693.7942 2053.2043 1970.4510 110.8478 -206104.3986 17959.1027 119.8921 0.0000 34056.3194 -149140.7870 297.4223 -183197.1064 -149045.1312 297.9359 123.3201 161.1257 556314.4429 3.3752 3.2925 PRESSURE: 339200 133.216 34.3201 50.279 98.7886 239.014 112.208 61.6411 -3.61876 -98.7626 GPRESSURE: 339200 159.066 76.4305 89.5863 115.576 225.539 107.129 30.1837 -42.7753 -21.0972 PRESSAVG: 339200 147.12 -18.6036 11.2511 45.2922 31.9246 92.5591 1.04463 -14.0745 -210.563 GPRESSAVG: 339200 150.697 -14.4125 13.89 54.9183 31.1346 99.3852 13.6417 -24.2773 -212.855 TIMING: 339200 CPU: 1027.83, 0.00289396/step Wall: 1027.83, 0.00289396/step, 0.129263 hours remaining, 208.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 339200 713.3476 2079.1114 1972.4686 125.2402 -206209.0528 17938.6687 129.7496 0.0000 34104.8159 -149145.6508 297.8458 -183250.4667 -149049.6992 298.2907 91.1558 121.1693 556011.5734 -10.5061 -10.3410 PRESSURE: 339240 -163.955 -165.568 32.3996 -90.6094 -3.42843 112.866 96.0419 74.7099 -279.237 GPRESSURE: 339240 -154.732 -168.485 98.3038 -139.688 58.4603 144.94 53.2731 20.1265 -249.715 PRESSAVG: 339240 -69.0837 -17.0605 52.6319 42.22 161.611 166.077 99.4747 99.2918 -61.8197 GPRESSAVG: 339240 -66.4274 -23.101 58.9993 33.5011 163.668 168.974 91.9096 95.7586 -65.1287 TIMING: 339240 CPU: 1027.94, 0.00291837/step Wall: 1027.94, 0.00291836/step, 0.130321 hours remaining, 208.921875 MB of memory in use. ENERGY: 339240 731.1976 2040.9279 1991.1288 117.4788 -206150.7380 17808.0001 135.5797 0.0000 34124.1875 -149202.2377 298.0150 -183326.4252 -149103.8395 298.2129 -148.8735 -115.3287 556925.6960 10.2358 10.7039 PRESSURE: 339280 18.6124 -98.7025 -160.734 -26.1485 -258.825 -79.6121 -134.695 -79.1184 -153.078 GPRESSURE: 339280 75.8969 -85.7534 -231.194 20.4335 -220.74 43.0623 -139.463 -66.7163 -158.733 PRESSAVG: 339280 124.463 -107.28 -36.235 -32.3274 14.5428 88.6565 -6.31783 60.3423 -81.4763 GPRESSAVG: 339280 121.847 -102.308 -46.3783 -31.8198 18.0015 96.3133 -4.95054 63.0283 -80.6693 TIMING: 339280 CPU: 1028.06, 0.00290791/step Wall: 1028.06, 0.00290792/step, 0.129822 hours remaining, 208.921875 MB of memory in use. ENERGY: 339280 709.9645 1977.0271 1976.3714 115.1565 -206150.8963 17710.0257 130.9861 0.0000 34320.7960 -149210.5691 299.7320 -183531.3651 -149111.4257 299.8492 -131.0971 -101.1919 556863.5031 19.1765 19.7263 PRESSURE: 339320 -43.6956 36.4398 -94.4446 10.1774 -47.6601 12.9332 -80.7131 122.834 -270.764 GPRESSURE: 339320 -34.9948 -9.17516 -57.8619 -3.12469 0.903763 101.577 -137.66 24.721 -240.253 PRESSAVG: 339320 -20.4008 -66.194 -102.705 -51.295 35.1391 3.93498 -88.9657 75.0486 51.6757 GPRESSAVG: 339320 -21.3836 -68.5692 -91.6134 -42.9167 31.1661 3.28711 -97.6777 68.0718 55.5145 TIMING: 339320 CPU: 1028.18, 0.00292826/step Wall: 1028.18, 0.00292826/step, 0.130698 hours remaining, 208.921875 MB of memory in use. ENERGY: 339320 727.4693 2014.9053 1960.4947 117.8971 -206188.3708 17744.2905 121.9643 0.0000 34331.3815 -149169.9680 299.8245 -183501.3496 -149074.5714 299.5766 -120.7066 -91.4481 557033.2884 22.1380 21.7657 PRESSURE: 339360 -232.122 13.4267 -280.069 -44.4942 -432.701 177.25 -159.39 291.732 -290.72 GPRESSURE: 339360 -195.161 11.0345 -344.478 -16.8039 -338.301 50.4829 -107.228 364.899 -318.137 PRESSAVG: 339360 66.5535 51.6596 -85.329 11.2727 -48.6945 108.345 -10.6332 205.32 34.9244 GPRESSAVG: 339360 64.8908 56.2996 -98.9608 2.08864 -42.5878 108.512 7.5737 207.493 31.9549 TIMING: 339360 CPU: 1028.3, 0.00294097/step Wall: 1028.3, 0.00294097/step, 0.131233 hours remaining, 208.921875 MB of memory in use. ENERGY: 339360 778.9215 2003.8304 1991.1649 116.0894 -206088.8194 17566.0027 117.8890 0.0000 34441.9768 -149072.9447 300.7904 -183514.9216 -148968.8562 299.6830 -318.5144 -283.8664 558168.1076 17.5945 18.0860 PRESSURE: 339400 11.9966 -34.7132 -113.198 -28.4789 -243.634 61.0817 37.3611 91.9127 199.117 GPRESSURE: 339400 12.602 -63.1035 -116.215 60.1025 -176.324 7.89326 46.7981 128.599 225.926 PRESSAVG: 339400 138.253 -49.4893 -225.697 -85.8967 -140.613 3.14019 -85.6429 99.918 -44.2737 GPRESSAVG: 339400 136.411 -55.5097 -214.998 -81.6077 -140.304 -1.64726 -87.4555 101.285 -43.2068 TIMING: 339400 CPU: 1028.41, 0.0029162/step Wall: 1028.41, 0.0029162/step, 0.130095 hours remaining, 208.921875 MB of memory in use. ENERGY: 339400 682.1134 2033.0863 1987.1594 114.6377 -206090.4440 17787.0944 124.2394 0.0000 34273.7679 -149088.3454 299.3213 -183362.1133 -148990.1943 299.2688 -10.8401 20.7347 558601.8584 -15.5447 -15.7001 PRESSURE: 339440 93.3021 64.6307 -69.8553 122.965 -297.615 -27.7798 -46.3829 -24.2207 -277.098 GPRESSURE: 339440 67.2999 29.1257 -20.0497 83.214 -227.845 -59.1656 13.6202 79.0989 -218.03 PRESSAVG: 339440 69.9828 127.061 -37.8985 159.919 -136.134 25.4446 51.8058 26.8895 -67.7419 GPRESSAVG: 339440 67.7965 126.724 -43.6555 155.934 -136.434 35.6203 53.0077 26.6887 -64.7421 TIMING: 339440 CPU: 1028.53, 0.00295278/step Wall: 1028.53, 0.00295278/step, 0.131694 hours remaining, 208.921875 MB of memory in use. ENERGY: 339440 707.2779 2051.4018 1962.3895 113.8437 -205717.4730 17372.5815 117.4363 0.0000 34359.5410 -149033.0013 300.0704 -183392.5423 -148939.2841 298.3766 -160.4703 -126.1918 557779.8000 -44.6309 -44.4597 PRESSURE: 339480 36.7284 115.67 114.778 200.766 67.9545 -10.2839 56.6572 53.662 -46.7196 GPRESSURE: 339480 96.6049 76.5585 81.0465 169.309 12.9351 -51.0144 123.77 65.2224 36.0195 PRESSAVG: 339480 33.7907 33.8045 23.0619 107.545 -102.572 -13.5151 -3.47919 22.4414 -87.218 GPRESSAVG: 339480 41.9686 39.5861 30.9844 106.759 -107.843 -23.0693 -17.2872 27.9848 -90.8686 TIMING: 339480 CPU: 1028.65, 0.00294815/step Wall: 1028.65, 0.00294815/step, 0.131455 hours remaining, 208.921875 MB of memory in use. ENERGY: 339480 721.5508 1985.4790 1968.8862 107.0746 -205849.4948 17625.7853 117.9707 0.0000 34294.2928 -149028.4555 299.5006 -183322.7483 -148926.5381 298.5603 19.3211 48.5198 556713.5573 -51.9997 -52.2478 PRESSURE: 339520 -211.396 -189.37 121.773 -108.16 -217.837 -71.9279 -38.8883 -38.9722 13.8124 GPRESSURE: 339520 -210.477 -180.173 96.52 -90.0381 -128.781 -30.5536 -65.986 -86.5914 32.1256 PRESSAVG: 339520 -95.7072 -78.584 196.543 0.151496 96.9283 -100.471 79.2938 -42.3003 -2.48863 GPRESSAVG: 339520 -101.483 -76.4104 184.011 -8.30319 103.062 -94.303 88.3093 -50.4633 -2.86197 TIMING: 339520 CPU: 1028.77, 0.00295668/step Wall: 1028.77, 0.00295668/step, 0.131802 hours remaining, 208.921875 MB of memory in use. ENERGY: 339520 736.3069 2007.2415 1946.8169 120.7145 -205952.1400 17590.9333 121.8264 0.0000 34330.5534 -149097.7469 299.8173 -183428.3003 -148996.6607 299.2850 -138.4735 -102.3776 557010.2852 -0.4225 -0.4278 PRESSURE: 339560 126.455 -242.189 105.797 -191.694 241.979 -157.126 -92.5411 -98.0892 -116.579 GPRESSURE: 339560 152.026 -214.847 50.7913 -252.385 239.624 -182.551 -2.3745 -67.1704 -38.4593 PRESSAVG: 339560 125.238 -201.315 171.531 -136.485 -52.5525 -13.1209 -19.3585 37.4462 -13.7734 GPRESSAVG: 339560 130.098 -208.16 181.274 -135.545 -58.5541 -24.1979 -23.4981 46.8735 -12.5592 TIMING: 339560 CPU: 1028.88, 0.00289459/step Wall: 1028.88, 0.00289459/step, 0.129002 hours remaining, 208.921875 MB of memory in use. ENERGY: 339560 734.3742 2034.6268 1974.7712 101.7117 -206539.9645 18141.3574 113.7536 0.0000 34439.6848 -148999.6847 300.7703 -183439.3695 -148906.2408 299.6945 83.9514 117.7304 555636.4351 19.6374 19.6615 PRESSURE: 339600 303.508 7.24802 87.5141 -32.579 -85.1528 112.841 -50.4808 66.6276 -360.314 GPRESSURE: 339600 362.699 13.3945 28.6322 -48.0865 -111.443 190.66 -64.1814 -28.8301 -296.077 PRESSAVG: 339600 151.748 -69.2415 53.1175 -55.1228 -69.9539 -70.984 -116.589 -60.4095 -114.93 GPRESSAVG: 339600 149.937 -67.4314 60.9795 -53.3947 -65.146 -62.7178 -119.444 -65.3316 -116.839 TIMING: 339600 CPU: 1029, 0.00291882/step Wall: 1029, 0.00291882/step, 0.130049 hours remaining, 208.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 339600 688.7322 2058.2228 1970.4852 109.2916 -206166.6946 18034.3233 125.7650 0.0000 34268.7486 -148911.1259 299.2775 -183179.8746 -148820.0275 299.7449 -47.3195 -14.9403 556903.8298 -11.0450 -10.6828 PRESSURE: 339640 -121.37 -83.5136 -79.0249 -149.222 105.918 -27.2891 -68.9813 -158.521 -180.069 GPRESSURE: 339640 -133.418 -87.8955 -95.0171 -111.606 141.849 79.5997 -51.5225 -216.101 -117.215 PRESSAVG: 339640 155.667 119.801 36.0018 52.9951 -8.05372 83.8255 -36.8386 -12.3046 -265.461 GPRESSAVG: 339640 150.536 125.109 31.9694 45.8461 -8.27098 89.5302 -25.5959 -19.7183 -262.99 TIMING: 339640 CPU: 1029.12, 0.00291169/step Wall: 1029.12, 0.00291169/step, 0.1297 hours remaining, 208.921875 MB of memory in use. ENERGY: 339640 707.8988 2071.3036 1964.5177 111.4278 -206137.4089 17925.4981 117.6764 0.0000 34341.9183 -148897.1682 299.9165 -183239.0865 -148794.8977 299.0646 -65.1738 -36.2611 557262.8398 -39.2826 -40.2415 PRESSURE: 339680 -141.889 -6.62329 -225.908 -38.7465 -81.4183 12.4432 -60.2419 -20.3746 -105.006 GPRESSURE: 339680 -122.805 -54.0955 -174.838 -13.411 -44.1342 -81.296 -173.692 -15.0757 -71.0263 PRESSAVG: 339680 58.3327 -110.55 -197.816 -160.275 -73.38 85.6885 -89.8716 -12.2736 77.8454 GPRESSAVG: 339680 64.7226 -120.124 -199.7 -142.408 -76.0948 77.6709 -103.252 -12.6755 73.9225 TIMING: 339680 CPU: 1029.23, 0.0029406/step Wall: 1029.23, 0.0029406/step, 0.130955 hours remaining, 208.921875 MB of memory in use. ENERGY: 339680 688.4118 2041.2344 1953.4204 122.3404 -206041.3093 17702.6185 113.8272 0.0000 34622.4641 -148796.9925 302.3666 -183419.4566 -148700.1515 300.0104 -109.4379 -79.3219 557167.2506 20.9327 20.8501 PRESSURE: 339720 126.375 119.564 -353.219 135.132 -88.896 -61.7753 -126.824 -29.4803 263.402 GPRESSURE: 339720 140.701 68.3964 -296.544 164.818 -48.7649 -84.1191 -151.849 58.2991 300.204 PRESSAVG: 339720 13.9426 66.6267 -295.24 64.2636 -106.898 -154.434 -92.7618 -147.454 99.1026 GPRESSAVG: 339720 6.64365 84.517 -297.011 48.9274 -102.49 -150.196 -83.0478 -141.319 102.1 TIMING: 339720 CPU: 1029.35, 0.00292076/step Wall: 1029.35, 0.00292076/step, 0.130039 hours remaining, 208.921875 MB of memory in use. ENERGY: 339720 717.4650 2098.5135 1986.5101 118.6037 -205765.7550 17830.9058 114.7512 0.0000 34043.2881 -148855.7177 297.3085 -182899.0058 -148765.7721 300.0263 100.2936 130.7135 556920.5537 2.0492 2.0844 PRESSURE: 339760 209.675 38.5574 -240.925 55.6461 99.7656 61.9714 -19.5533 194.344 265.747 GPRESSURE: 339760 250.595 -37.4795 -184.402 -17.6069 78.511 70.6275 -39.0176 122.749 340.863 PRESSAVG: 339760 -26.7247 55.8733 -305.031 55.9981 -147.052 -12.5181 -77.7708 78.7084 96.0682 GPRESSAVG: 339760 -20.1173 39.2603 -301.937 56.8688 -150.43 -10.8269 -81.8279 78.8036 91.4387 TIMING: 339760 CPU: 1029.47, 0.00298835/step Wall: 1029.47, 0.00298835/step, 0.133015 hours remaining, 208.921875 MB of memory in use. ENERGY: 339760 693.2927 2047.9951 1985.7079 113.3570 -205857.3616 17936.9706 122.7299 0.0000 34078.5749 -148878.7335 297.6167 -182957.3084 -148791.1808 299.5664 191.7293 223.3230 557462.5305 -25.9030 -26.3696 PRESSURE: 339800 0.203993 122.857 -72.8172 128.549 229.106 8.28377 39.4025 156.545 0.796065 GPRESSURE: 339800 59.958 170.014 -131.917 104.473 207.479 18.5297 69.4691 173.496 52.4812 PRESSAVG: 339800 6.91409 18.7064 -145.36 37.5304 -12.6016 36.7154 22.3006 183.911 56.437 GPRESSAVG: 339800 4.8399 26.0653 -145.222 48.6652 -9.50905 34.4618 24.1247 185.776 54.534 TIMING: 339800 CPU: 1029.59, 0.00299027/step Wall: 1029.59, 0.00299027/step, 0.133067 hours remaining, 208.921875 MB of memory in use. ENERGY: 339800 693.5854 2029.4113 1974.0312 103.9856 -206397.3547 18088.2286 118.6757 0.0000 34506.0561 -148883.3808 301.3500 -183389.4369 -148792.1737 299.3611 76.7019 106.6393 557012.6792 16.9165 16.6216 PRESSURE: 339840 78.6037 128.812 9.29098 179.54 -36.8064 8.20584 23.336 113.631 107.585 GPRESSURE: 339840 117.249 174.615 -94.9222 157.745 0.706922 -9.16348 111.828 77.0099 140.399 PRESSAVG: 339840 21.1449 74.0484 -21.8014 104.273 30.5096 -68.9516 33.0176 44.8879 -63.3295 GPRESSAVG: 339840 19.0649 60.2715 -25.4032 102.071 31.5404 -76.1098 26.6265 46.7158 -62.38 TIMING: 339840 CPU: 1029.71, 0.00297496/step Wall: 1029.71, 0.00297496/step, 0.132352 hours remaining, 208.921875 MB of memory in use. ENERGY: 339840 755.1523 1986.3961 1984.0458 102.5843 -206162.0184 17990.9905 103.8937 0.0000 34450.1528 -148788.8029 300.8618 -183238.9557 -148688.9695 299.8995 49.7942 86.1183 556738.3364 -3.8917 -3.9249 PRESSURE: 339880 144.673 24.4333 118.575 83.2956 -5.51144 -53.4351 -16.1436 -3.93481 -97.2685 GPRESSURE: 339880 124.921 58.2191 157.937 127.511 72.0139 -84.3461 -7.03697 15.687 -67.9465 PRESSAVG: 339880 -30.0821 37.7755 33.6075 97.536 21.4568 -105.006 -28.2313 -16.5531 -13.8057 GPRESSAVG: 339880 -31.2529 55.0709 37.0585 95.8115 19.5342 -92.0605 -31.9054 -17.1958 -11.015 TIMING: 339880 CPU: 1029.83, 0.00298621/step Wall: 1029.83, 0.00298621/step, 0.13282 hours remaining, 208.921875 MB of memory in use. ENERGY: 339880 732.2012 1972.5636 1945.0749 113.2765 -205693.3100 17738.3350 109.3461 0.0000 34292.7516 -148789.7609 299.4871 -183082.5126 -148688.7318 299.7801 13.9643 42.9960 557765.2021 -7.4770 -7.5779 PRESSURE: 339920 84.7561 12.831 256.939 54.3268 -285.16 150.085 34.4505 80.5562 150.943 GPRESSURE: 339920 123.823 -15.1831 272.769 35.5926 -290.898 226.767 52.3044 -1.81461 196.946 PRESSAVG: 339920 157.444 18.0988 207.094 61.4622 -90.4532 -24.0137 8.48085 -31.4335 -80.0455 GPRESSAVG: 339920 158.005 13.7888 201.332 64.5594 -91.4148 -25.7343 13.4774 -34.5627 -80.4337 TIMING: 339920 CPU: 1029.95, 0.0029587/step Wall: 1029.95, 0.0029587/step, 0.131563 hours remaining, 208.921875 MB of memory in use. ENERGY: 339920 737.9896 1998.1950 1960.1104 117.6231 -205641.0639 17762.8045 110.6029 0.0000 34194.9348 -148758.8036 298.6329 -182953.7384 -148668.8457 299.7969 -16.4870 9.9571 558030.3955 -4.3514 -4.6145 PRESSURE: 339960 146.792 84.6158 211.026 106.36 -56.7974 72.4266 11.4254 -66.4634 -142.429 GPRESSURE: 339960 167.726 119.909 222.938 103.715 -6.10298 39.0372 44.5688 18.6792 -112.55 PRESSAVG: 339960 61.8137 -31.2511 203.455 -2.45529 -95.4999 122.124 0.808323 2.0303 -10.1574 GPRESSAVG: 339960 56.2099 -26.0197 199.38 0.902744 -93.3898 119.933 2.55404 -0.22771 -7.87491 TIMING: 339960 CPU: 1030.06, 0.00291716/step Wall: 1030.06, 0.00291716/step, 0.129684 hours remaining, 208.921875 MB of memory in use. ENERGY: 339960 774.1051 1986.6867 1973.6266 115.7552 -206084.7049 17988.5865 115.5663 0.0000 34331.3034 -148799.0752 299.8238 -183130.3786 -148705.9618 300.2867 -17.4781 16.3578 556940.4266 -14.6145 -15.0183 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 340000 16.4298 -30.7603 1.51284 -41.0568 -116.36 207.28 -122.38 22.0697 195.819 GPRESSURE: 340000 126.297 40.2675 18.3234 -98.9256 -85.4424 273.536 -105.677 -31.9651 159.434 PRESSAVG: 340000 99.3306 -30.6108 183.559 -9.07071 -9.05034 121.551 11.828 -31.4853 -9.31425 GPRESSAVG: 340000 103.089 -30.3193 188.235 -16.5574 -3.97209 115.754 -1.33095 -19.3654 -18.7803 TIMING: 340000 CPU: 1030.33, 0.0065843/step Wall: 1030.33, 0.0065843/step, 0.292635 hours remaining, 208.921875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340000 722.9323 2039.8485 1954.4763 110.1209 -206065.2618 17973.8919 124.2678 0.0000 34334.6796 -148805.0445 299.8533 -183139.7241 -148710.9741 299.6706 31.9629 66.7631 557228.5274 26.9887 26.7790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 PRESSURE: 340040 343.844 -80.1596 -98.2382 -87.6377 -163.193 129.133 -130.474 4.37309 96.0579 GPRESSURE: 340040 253.158 -87.2814 -64.2559 -31.6042 -71.1163 113.234 -115.793 -52.5732 205.056 PRESSAVG: 340040 168.151 29.5921 3.57169 11.9132 -67.1514 114.976 -64.41 -53.9652 -54.5935 GPRESSAVG: 340040 166.023 15.2281 2.18494 19.6851 -78.2333 116.329 -51.2316 -57.8386 -40.8172 TIMING: 340040 CPU: 1030.48, 0.00395577/step Wall: 1030.48, 0.00395577/step, 0.175768 hours remaining, 208.921875 MB of memory in use. ENERGY: 340040 722.1786 2095.7995 1964.3587 127.1107 -206105.6480 17983.4998 122.2934 0.0000 34295.7372 -148794.6702 299.5132 -183090.4074 -148698.1801 299.5868 92.2361 129.0327 556519.4107 15.4687 15.6576 PRESSURE: 340080 82.6391 169.118 -106.371 178.253 151.258 -227.922 -112.875 -221.801 278.458 GPRESSURE: 340080 141.697 121.232 -101.253 202.334 164.951 -209.397 -139.002 -211.328 297.533 PRESSAVG: 340080 200.34 30.1147 -31.4182 34.6716 -189.992 -49.6027 -42.3335 -93.0633 48.2656 GPRESSAVG: 340080 201.114 30.0861 -33.2413 38.9858 -187.159 -47.3142 -50.5009 -96.7213 44.9516 TIMING: 340080 CPU: 1030.6, 0.0029662/step Wall: 1030.6, 0.00296621/step, 0.131766 hours remaining, 208.921875 MB of memory in use. ENERGY: 340080 713.2987 2066.3574 1972.3660 119.7539 -206052.7177 18024.7976 118.4923 0.0000 34292.5209 -148745.1310 299.4851 -183037.6519 -148649.4144 299.1717 170.7848 201.3937 557335.4146 19.5379 19.6354 PRESSURE: 340120 -9.81211 -58.7037 49.3718 -53.0601 93.7714 -129.682 17.0603 -4.82663 9.79666 GPRESSURE: 340120 50.1559 -76.6594 -17.3724 -16.2515 137.34 -93.5576 87.2934 29.7687 17.2176 PRESSAVG: 340120 8.96727 4.25204 -36.0773 23.9662 87.8063 -94.0919 -59.2302 -26.7802 21.6907 GPRESSAVG: 340120 9.92705 17.8 -36.5022 10.6632 86.3938 -91.8423 -48.1097 -31.3874 21.8039 TIMING: 340120 CPU: 1030.72, 0.00290978/step Wall: 1030.72, 0.00290978/step, 0.129226 hours remaining, 208.921875 MB of memory in use. ENERGY: 340120 739.8852 2027.1836 1985.5045 114.9234 -205798.1318 17802.7566 109.2893 0.0000 34292.2015 -148726.3877 299.4823 -183018.5892 -148636.3338 300.1148 31.2520 68.2380 558033.7766 39.4881 39.3749 PRESSURE: 340160 44.7766 -57.7088 26.9047 -65.6056 22.2328 93.2412 -44.3937 265.239 -51.5797 GPRESSURE: 340160 146.152 -24.4602 36.2748 17.5509 17.2488 85.2983 -45.2845 276.102 -68.8392 PRESSAVG: 340160 -27.7687 42.9952 69.4254 29.9159 45.0706 -80.8851 18.3136 68.8757 -50.0179 GPRESSAVG: 340160 -27.6567 31.3351 73.3881 44.5416 45.8569 -81.7306 24.8924 70.6302 -51.9186 TIMING: 340160 CPU: 1030.84, 0.00292036/step Wall: 1030.84, 0.00292036/step, 0.129664 hours remaining, 208.921875 MB of memory in use. ENERGY: 340160 730.2580 2058.2648 1955.2319 110.8330 -205972.4463 17812.7212 118.2930 0.0000 34410.4083 -148776.4361 300.5147 -183186.8444 -148690.2587 299.1651 5.1432 31.5206 558383.7877 -10.9053 -11.2395 PRESSURE: 340200 105.934 -52.4907 115.301 -38.751 216.13 -197.004 85.8181 -139.998 -321.095 GPRESSURE: 340200 179.275 -105.377 154.183 -11.0109 171.945 -303.799 34.4247 -76.0264 -244.624 PRESSAVG: 340200 36.7368 -0.0271122 -10.0376 14.6592 111.073 -1.46046 -61.5228 111.573 -148.082 GPRESSAVG: 340200 35.3569 -4.82005 -8.6425 8.1423 108.935 -13.0553 -67.3419 119.047 -144.854 TIMING: 340200 CPU: 1030.95, 0.00289653/step Wall: 1030.95, 0.00289654/step, 0.128574 hours remaining, 208.921875 MB of memory in use. ENERGY: 340200 696.3212 2067.7519 1943.3254 122.3397 -206036.7917 17842.4254 116.5340 0.0000 34432.3501 -148815.7441 300.7063 -183248.0942 -148717.4285 299.9531 0.3230 35.5321 558279.6661 -0.0908 -0.1871 PRESSURE: 340240 181.465 -35.8291 -65.5309 -56.7402 -3.18914 73.0337 28.588 54.328 -53.8982 GPRESSURE: 340240 223.73 -39.5235 24.2821 -78.7916 23.3973 19.1863 2.97459 10.1575 -11.7906 PRESSAVG: 340240 84.786 -57.0185 66.8348 -65.3814 33.4213 -66.9183 92.3991 -45.8827 -131.525 GPRESSAVG: 340240 91.8664 -56.6405 77.2124 -67.3243 34.8649 -59.9262 73.6636 -49.4252 -139.605 TIMING: 340240 CPU: 1031.07, 0.0029041/step Wall: 1031.07, 0.0029041/step, 0.128877 hours remaining, 208.921875 MB of memory in use. ENERGY: 340240 719.3519 2042.6468 1962.0042 110.3084 -206284.0535 17996.2954 124.1733 0.0000 34542.1629 -148787.1107 301.6653 -183329.2736 -148687.3437 300.6690 41.4591 78.4457 557382.9275 -4.4394 -4.2911 PRESSURE: 340280 -6.68249 238.296 -123.718 215.174 -43.2152 293.64 44.1321 252.212 20.1456 GPRESSURE: 340280 82.0741 266.666 -121.852 227.306 -17.8978 229.567 53.9913 194.628 12.1464 PRESSAVG: 340280 23.6138 42.0551 -66.4731 23.515 -21.5999 129.332 70.1301 97.0046 -1.5575 GPRESSAVG: 340280 24.8328 50.3148 -82.4902 15.1148 -21.8722 128.193 88.5861 100.435 -1.49211 TIMING: 340280 CPU: 1031.18, 0.00288041/step Wall: 1031.18, 0.00288041/step, 0.127794 hours remaining, 208.921875 MB of memory in use. ENERGY: 340280 733.2283 2072.5934 1947.1855 115.1865 -206286.5879 18013.2744 124.6566 0.0000 34461.9057 -148818.5575 300.9644 -183280.4632 -148723.8895 301.3851 -9.9174 25.4409 557411.3596 0.1521 0.4895 LDB: ============= START OF LOAD BALANCING ============== 1034.59 LDB: ============== END OF LOAD BALANCING =============== 1034.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1034.59 PRESSURE: 340320 235.781 -12.6471 -17.1023 -31.4713 -45.8692 213.153 126.198 154.943 151.943 GPRESSURE: 340320 260.495 48.5428 -9.41776 -29.5865 -17.8153 219.645 97.2483 79.6606 191.133 PRESSAVG: 340320 110.693 28.4818 -237.892 -1.23274 -59.9328 119.681 -68.6498 65.0289 32.9116 GPRESSAVG: 340320 103.278 21.7512 -234.192 17.3662 -57.9146 118.635 -67.8984 60.2162 37.4042 TIMING: 340320 CPU: 1031.3, 0.00293016/step Wall: 1031.3, 0.00293016/step, 0.129969 hours remaining, 206.703125 MB of memory in use. ENERGY: 340320 706.8809 2104.4887 1956.7311 114.6376 -206328.6855 18032.4294 111.0076 0.0000 34515.1987 -148787.3115 301.4298 -183302.5102 -148697.1462 300.7691 113.9515 144.6042 557845.2675 27.8905 27.5893 PRESSURE: 340360 -24.0036 -201.351 -200.619 -138.702 -127.532 13.2933 -111.679 -40.3324 305.31 GPRESSURE: 340360 20.1506 -155.721 -133.37 -95.1904 -69.1001 -51.4801 -88.5129 -1.62605 304.705 PRESSAVG: 340360 -126.746 13.3609 -131.001 30.1976 -51.4786 35.7911 -24.2635 -15.8508 125.651 GPRESSAVG: 340360 -124.028 15.6847 -133.741 24.2102 -51.1672 34.6848 -27.0976 -15.8736 123.46 TIMING: 340360 CPU: 1031.42, 0.00288873/step Wall: 1031.42, 0.00288873/step, 0.128099 hours remaining, 206.703125 MB of memory in use. ENERGY: 340360 720.4439 2043.6968 1950.4939 108.7893 -205954.5793 17816.8929 103.1370 0.0000 34401.4397 -148809.6857 300.4363 -183211.1255 -148711.2364 299.7863 51.2580 85.2517 557748.6602 -17.5245 -17.2452 LDB: ============= START OF LOAD BALANCING ============== 1034.88 LDB: Largest compute 4827 load 0.028510 is 24.2% of average load 0.117837 LDB: Average compute 0.001718 is 1.5% of average load 0.117837 LDB: TIME 1034.89 LOAD: AVG 0.117837 MAX 0.159854 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.703 MB LDB: TIME 1034.89 LOAD: AVG 0.117837 MAX 0.159854 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.742 MB LDB: TIME 1034.89 LOAD: AVG 0.117837 MAX 0.159854 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.742 MB LDB: ============== END OF LOAD BALANCING =============== 1034.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1034.89 PRESSURE: 340400 -88.1943 19.5368 -171.118 73.5947 22.4614 166.243 -107.178 108.778 135.509 GPRESSURE: 340400 -76.5537 -0.471416 -150.768 126.096 36.4531 208.635 -85.8424 81.9863 213.426 PRESSAVG: 340400 -102.764 -47.8241 -97.1786 23.8052 -14.5785 -28.508 -13.8311 -78.9859 171.822 GPRESSAVG: 340400 -106.138 -43.6118 -90.0457 28.9935 -17.9566 -18.3818 -23.8082 -85.5011 178.199 TIMING: 340400 CPU: 1031.54, 0.00315755/step Wall: 1031.54, 0.00315755/step, 0.139985 hours remaining, 207.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340400 735.3385 2081.1119 1973.6245 117.4630 -206157.0678 17769.8875 119.8793 0.0000 34583.3091 -148776.4540 302.0246 -183359.7631 -148684.9497 300.2716 23.2586 57.7752 556636.2465 18.1597 18.0347 PRESSURE: 340440 -114.868 -45.2927 146.981 49.6175 -134.432 -227.842 5.89625 -184.62 -290.835 GPRESSURE: 340440 -94.2388 12.4139 97.3138 0.311521 -83.472 -285.2 -16.9794 -183.629 -253.59 PRESSAVG: 340440 60.7286 79.1555 -70.5303 154.671 -145.502 26.561 -107.036 22.5646 45.8057 GPRESSAVG: 340440 60.8307 76.3187 -80.1409 144.472 -145.571 11.405 -98.5027 35.4709 46.8205 TIMING: 340440 CPU: 1031.66, 0.0029139/step Wall: 1031.66, 0.0029139/step, 0.12915 hours remaining, 207.226562 MB of memory in use. ENERGY: 340440 717.9700 2107.0290 1978.7308 102.7417 -205821.6765 17506.5721 126.5269 0.0000 34485.5348 -148796.5713 301.1708 -183282.1061 -148699.7791 300.2151 -180.0451 -143.7669 557346.7454 -12.9894 -12.6399 PRESSURE: 340480 -36.3297 36.9138 228.879 105.99 -31.8625 -48.6623 -49.4212 78.0275 -307.486 GPRESSURE: 340480 -83.24 88.0844 294.415 97.4765 49.5958 -28.2543 -114.255 91.8536 -261.278 PRESSAVG: 340480 -22.7102 -83.9426 173.859 3.57172 -44.0947 -102.396 -44.7202 -15.2337 -13.7996 GPRESSAVG: 340480 -25.6799 -73.8556 179.553 3.13557 -36.8171 -90.8648 -52.2038 -25.7485 -19.7045 TIMING: 340480 CPU: 1031.77, 0.00289595/step Wall: 1031.77, 0.00289595/step, 0.128323 hours remaining, 207.226562 MB of memory in use. ENERGY: 340480 731.1490 2098.6825 1939.4530 106.0212 -205851.0972 17651.1365 129.2884 0.0000 34456.6062 -148738.7604 300.9181 -183195.3666 -148639.9900 299.5458 -125.2261 -98.3075 558235.5418 -26.8682 -27.4005 PRESSURE: 340520 -93.2848 -36.6397 237.433 20.1301 49.7886 -11.1633 -88.7814 148.843 5.10522 GPRESSURE: 340520 -33.1484 -30.0333 288.121 2.06936 41.6701 -85.1814 -42.7539 153.089 54.785 PRESSAVG: 340520 32.8223 -16.0254 255.77 42.4028 50.0171 -105.924 -54.0652 49.7608 -55.3309 GPRESSAVG: 340520 34.3083 -16.069 261.348 36.3758 50.0225 -102.27 -47.3894 50.8689 -55.7586 TIMING: 340520 CPU: 1031.89, 0.00290898/step Wall: 1031.89, 0.00290898/step, 0.128868 hours remaining, 207.226562 MB of memory in use. ENERGY: 340520 735.9989 2052.9332 1989.3265 123.5805 -206205.8528 17997.5292 134.5153 0.0000 34416.6635 -148755.3058 300.5693 -183171.9693 -148664.2470 300.2523 -12.7970 21.1023 557979.5915 9.1695 9.5241 PRESSURE: 340560 -135.565 195.989 286.483 256.485 -88.7115 91.8166 24.9325 156.042 -46.9644 GPRESSURE: 340560 -121.48 130.533 257.838 251.513 -29.4919 106.169 0.720375 140.758 -17.4869 PRESSAVG: 340560 -78.6651 71.0466 282.942 128.873 80.3486 2.35721 -32.0506 103.647 3.99549 GPRESSAVG: 340560 -79.763 70.893 274.325 128.962 78.4954 -1.34737 -28.2975 107.686 6.38342 TIMING: 340560 CPU: 1032.01, 0.00292761/step Wall: 1032.01, 0.00292761/step, 0.129661 hours remaining, 207.226562 MB of memory in use. ENERGY: 340560 699.5721 2055.1423 1940.3935 127.5921 -205699.3369 17675.3524 116.7029 0.0000 34324.6337 -148759.9479 299.7656 -183084.5816 -148659.2239 300.3627 -90.4136 -56.1531 558103.9805 1.8930 1.7053 PRESSURE: 340600 -70.7514 125.341 128.402 103.358 122.813 100.169 69.231 94.6768 51.312 GPRESSURE: 340600 20.0992 104.079 157.293 107.127 72.8961 121.788 29.9391 77.2619 111.739 PRESSAVG: 340600 -23.0431 16.7544 286.835 41.1052 37.1804 107.45 133.925 132.203 119.305 GPRESSAVG: 340600 -23.5689 7.62702 282.405 53.6074 39.2624 96.943 136.114 133.499 117.775 TIMING: 340600 CPU: 1032.13, 0.00292651/step Wall: 1032.13, 0.00292651/step, 0.129579 hours remaining, 207.226562 MB of memory in use. ENERGY: 340600 707.7960 2113.7787 1958.2270 119.7138 -205858.4708 17833.5932 116.8836 0.0000 34196.6248 -148811.8537 298.6476 -183008.4785 -148710.7663 300.1070 34.4579 68.2448 558067.6538 44.4808 44.4895 PRESSURE: 340640 -287.149 82.4201 -68.9784 30.6456 -186.668 0.136884 -19.9999 2.50549 -12.5485 GPRESSURE: 340640 -221.85 91.4403 -31.0642 0.0683315 -179.086 -42.7456 12.1513 14.3199 27.1517 PRESSAVG: 340640 -87.9721 138.502 14.8061 89.8677 49.1397 1.65576 1.37248 -3.79908 148.407 GPRESSAVG: 340640 -84.5796 153.314 20.4543 74.7112 43.5951 3.74387 0.66205 -0.0859682 151.161 TIMING: 340640 CPU: 1032.24, 0.00288179/step Wall: 1032.24, 0.00288179/step, 0.127567 hours remaining, 207.226562 MB of memory in use. ENERGY: 340640 759.6122 2110.2002 1927.9996 115.0046 -205947.3149 17747.5649 121.4162 0.0000 34306.9817 -148858.5355 299.6114 -183165.5171 -148755.7475 299.1360 -162.1219 -124.5947 558933.4208 36.5250 36.7256 PRESSURE: 340680 -126.794 -72.3059 -69.9986 -114.271 -161.074 89.5829 171.296 78.3352 -151.383 GPRESSURE: 340680 -87.618 -127.869 -57.923 -118.181 -156.228 10.7007 139.181 44.0328 -100.001 PRESSAVG: 340680 66.8177 -24.9974 -127.378 -75.8264 -113.854 23.979 30.9112 19.1345 78.15 GPRESSAVG: 340680 66.3622 -34.7262 -135.219 -66.193 -110.585 23.7346 34.5834 14.5958 75.5529 TIMING: 340680 CPU: 1032.36, 0.00287856/step Wall: 1032.36, 0.00287856/step, 0.127392 hours remaining, 207.226562 MB of memory in use. ENERGY: 340680 750.4379 2113.3763 1951.7897 111.5518 -205910.7097 17687.4441 125.3201 0.0000 34383.7937 -148786.9961 300.2822 -183170.7898 -148694.9623 300.0831 -146.4171 -114.6160 558711.6177 10.3712 10.4432 PRESSURE: 340720 -89.4302 -87.4251 -110.488 -102.784 -30.7774 -39.6089 170.212 -75.6328 140.927 GPRESSURE: 340720 -102.293 -47.1587 -133.622 -61.6695 -0.389957 -85.5446 232.303 -125.851 229.942 PRESSAVG: 340720 -59.3292 -48.8147 -46.4286 -77.1618 23.5122 -6.39806 227.427 -24.5988 68.395 GPRESSAVG: 340720 -55.0126 -51.7397 -27.7959 -70.4532 17.4856 -1.35235 217.267 -28.6381 70.2424 TIMING: 340720 CPU: 1032.47, 0.00289601/step Wall: 1032.47, 0.00289601/step, 0.128132 hours remaining, 207.226562 MB of memory in use. ENERGY: 340720 718.0171 2109.7495 1977.5264 106.5553 -206343.9273 17932.0354 118.6243 0.0000 34515.0099 -148866.4094 301.4282 -183381.4193 -148763.0582 300.8102 6.9063 42.4195 557153.7612 10.8593 10.9052 PRESSURE: 340760 68.638 -20.6166 28.9524 -74.3978 -61.4717 6.42422 216.625 -72.3057 -40.5905 GPRESSURE: 340760 145.028 -91.4015 39.0808 -0.0535088 -51.2861 4.92417 201.806 -49.1112 -18.6397 PRESSAVG: 340760 -54.5915 61.1248 -162.758 30.7509 -78.0604 -50.8686 81.1927 -116.922 137.461 GPRESSAVG: 340760 -52.0339 59.7963 -167.279 22.6833 -78.5767 -53.2763 82.3773 -105.38 134.483 TIMING: 340760 CPU: 1032.59, 0.00291765/step Wall: 1032.59, 0.00291765/step, 0.129057 hours remaining, 207.226562 MB of memory in use. ENERGY: 340760 753.0104 2114.2169 1938.2745 101.6195 -206123.6810 17936.7405 117.8017 0.0000 34261.6429 -148900.3746 299.2154 -183162.0175 -148803.7638 299.5694 -11.1414 25.0340 557393.9491 1.6030 1.2907 PRESSURE: 340800 -359.353 65.3826 -168.35 1.5301 -94.1293 -145.334 -104.301 -187.862 -248.404 GPRESSURE: 340800 -312.029 97.166 -219.39 59.9896 -106.248 -134.755 -33.9483 -201.957 -181.779 PRESSAVG: 340800 24.5414 31.9335 -98.8848 -32.7437 -54.5191 -7.26798 28.7792 -69.1757 10.4541 GPRESSAVG: 340800 21.4454 36.4311 -92.9631 -35.6794 -51.6655 -8.3622 30.9505 -79.7505 10.3676 TIMING: 340800 CPU: 1032.71, 0.00294331/step Wall: 1032.71, 0.00294331/step, 0.13016 hours remaining, 207.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340800 743.3523 2109.5768 1966.1814 111.7782 -205865.5137 17555.8157 119.4792 0.0000 34265.3132 -148994.0168 299.2475 -183259.3300 -148901.4804 300.1755 -233.9620 -200.0190 557773.1671 -6.5079 -6.6175 PRESSURE: 340840 63.7575 -58.9085 -172.941 -140.639 124.122 -31.7313 -176.029 -83.1685 -145.379 GPRESSURE: 340840 105.102 -16.2586 -135.496 -56.1251 200.875 -44.7957 -295.659 -60.9745 -171.969 PRESSAVG: 340840 66.4328 7.54062 35.8002 -64.694 -27.9477 -161.595 52.909 -193.052 -178.395 GPRESSAVG: 340840 61.0653 9.51994 24.2619 -60.9703 -25.4476 -151.632 50.6743 -188.303 -175.649 TIMING: 340840 CPU: 1032.82, 0.00291566/step Wall: 1032.82, 0.00291566/step, 0.128904 hours remaining, 207.226562 MB of memory in use. ENERGY: 340840 722.2700 2125.6509 1978.4211 111.1656 -206229.5791 17922.7349 120.5793 0.0000 34311.2709 -148937.4864 299.6489 -183248.7574 -148840.3632 299.3737 14.1669 44.6692 557825.2424 -46.6367 -46.6773 PRESSURE: 340880 -75.9924 -9.32995 -56.3911 -104.047 24.2409 89.1448 -61.3452 25.7123 -105.21 GPRESSURE: 340880 -16.7449 -22.656 -121.687 -44.4369 -11.767 113.287 17.4485 -18.4679 -24.1767 PRESSAVG: 340880 -136.134 59.4889 -101.55 -24.5574 63.2838 83.1975 -108.801 20.1911 107.416 GPRESSAVG: 340880 -129.124 53.1564 -94.0369 -24.3469 61.8421 69.432 -107.363 29.6167 101.073 TIMING: 340880 CPU: 1032.94, 0.00291426/step Wall: 1032.94, 0.00291426/step, 0.12881 hours remaining, 207.226562 MB of memory in use. ENERGY: 340880 711.3312 2069.9870 1959.0606 116.9228 -206099.4848 17800.1765 120.6445 0.0000 34362.5835 -148958.7786 300.0970 -183321.3621 -148855.3128 300.3283 -52.3205 -17.5629 556856.2782 11.5218 11.2637 PRESSURE: 340920 -280.633 94.4149 -258.307 50.8593 -151.862 257.365 -186.674 165.787 -78.1029 GPRESSURE: 340920 -222.044 105.044 -311.256 95.2903 -95.0344 223.928 -137.443 154.501 -99.0287 PRESSAVG: 340920 -57.5986 125.397 -89.57 58.3103 29.0453 140.017 -59.6769 39.0786 -73.8764 GPRESSAVG: 340920 -60.9308 124.194 -89.2694 55.0929 28.6948 140.885 -58.6247 24.821 -70.2133 TIMING: 340920 CPU: 1033.05, 0.00288352/step Wall: 1033.05, 0.00288352/step, 0.12742 hours remaining, 207.226562 MB of memory in use. ENERGY: 340920 741.3953 2088.5183 1953.2466 120.7661 -205819.8146 17659.4870 125.7582 0.0000 34088.3603 -149042.2827 297.7021 -183130.6430 -148937.0202 298.8667 -170.1995 -138.7025 557722.8905 -34.1432 -34.1498 PRESSURE: 340960 -143.879 -74.4608 15.8567 -88.7457 -14.2908 72.2094 56.1198 157.051 -229.031 GPRESSURE: 340960 -138.22 -67.4106 -32.7592 -71.729 49.0955 42.2933 40.96 229.261 -196.586 PRESSAVG: 340960 9.03396 -5.45842 -164.959 -46.0621 -16.9721 171.861 -108.103 161.352 33.4134 GPRESSAVG: 340960 15.3331 -2.21135 -171.756 -50.6553 -20.2489 177.058 -108.966 169.356 30.2971 TIMING: 340960 CPU: 1033.17, 0.00290341/step Wall: 1033.17, 0.00290341/step, 0.128266 hours remaining, 207.226562 MB of memory in use. ENERGY: 340960 756.9371 2045.9143 1961.6310 117.8262 -205887.9653 17642.7281 126.2063 0.0000 34223.5343 -149013.1880 298.8826 -183236.7223 -148911.8798 298.4400 -129.0669 -95.2368 557515.5082 8.4918 8.4604 PRESSURE: 341000 20.5717 23.5837 -194.381 40.6008 -68.9345 164.134 -114.106 300.623 13.3127 GPRESSURE: 341000 -4.53249 19.0362 -353.571 29.665 -37.8685 78.9236 -53.0031 317.716 105.136 PRESSAVG: 341000 -100.496 -72.9566 -115.076 -59.8446 65.3297 175.849 -41.9626 313.041 35.5628 GPRESSAVG: 341000 -107.995 -71.181 -113.787 -63.0255 67.9443 175.167 -40.9414 308.748 40.0925 TIMING: 341000 CPU: 1033.29, 0.00289784/step Wall: 1033.29, 0.00289785/step, 0.127988 hours remaining, 207.226562 MB of memory in use. ENERGY: 341000 745.5033 2062.3407 1994.4522 104.0021 -206561.7109 17916.4934 120.6268 0.0000 34619.3159 -148998.9765 302.3391 -183618.2924 -148904.7261 300.8573 -11.6834 20.9116 556373.4624 0.1323 0.0140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 341000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 341000 WRITING COORDINATES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 341000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 341040 154.492 19.4746 21.2368 30.0243 282.891 -199.02 76.4816 -79.8441 249.265 GPRESSURE: 341040 194.036 -125.268 27.908 127.531 247.399 -208.595 25.4665 34.9206 348.095 PRESSAVG: 341040 23.4286 -38.4331 -25.3953 -27.9911 -56.3849 -4.9421 44.6017 119.187 26.635 GPRESSAVG: 341040 26.3483 -30.756 -22.5529 -23.9524 -60.1014 -0.823404 41.0712 119.088 27.8698 TIMING: 341040 CPU: 1033.45, 0.0042048/step Wall: 1033.45, 0.0042048/step, 0.185665 hours remaining, 207.277344 MB of memory in use. ENERGY: 341040 689.9050 2003.3717 1984.0259 121.3466 -206317.4265 18047.0357 121.2104 0.0000 34319.8764 -149030.6548 299.7240 -183350.5312 -148929.5505 300.6441 228.8827 263.1767 556812.0721 -2.1071 -1.9611 PRESSURE: 341080 9.41012 -8.53887 -62.5955 -5.32637 15.7293 155.065 16.7922 225.638 202.813 GPRESSURE: 341080 62.0006 14.0582 -10.4877 -1.0896 30.1352 171.922 -17.9524 213.329 249.026 PRESSAVG: 341080 -53.2286 21.1355 -46.2518 32.7341 56.2169 17.4908 23.127 114.618 99.9636 GPRESSAVG: 341080 -60.4726 14.9638 -50.2928 35.4592 65.0123 9.16415 19.8024 119.821 97.762 TIMING: 341080 CPU: 1033.57, 0.00291189/step Wall: 1033.57, 0.00291189/step, 0.128544 hours remaining, 207.277344 MB of memory in use. ENERGY: 341080 738.1111 2083.0804 1972.8771 130.4452 -206195.4569 17863.3949 117.0369 0.0000 34327.8917 -148962.6197 299.7940 -183290.5114 -148858.8766 300.3354 75.9841 113.7207 555689.2954 34.3173 34.1006 PRESSURE: 341120 -17.6092 12.8215 -19.9422 0.10152 58.903 -0.604914 37.1 2.61171 -160.164 GPRESSURE: 341120 28.1618 -22.6823 44.1615 17.481 69.1 -32.3998 -82.5072 4.66322 -121.129 PRESSAVG: 341120 -50.9346 -38.9429 -13.93 -43.8709 -67.9102 88.29 58.9923 124.864 130.733 GPRESSAVG: 341120 -45.1522 -46.2207 -10.987 -42.4035 -72.233 89.1356 71.6783 120.495 127.988 TIMING: 341120 CPU: 1033.69, 0.00290496/step Wall: 1033.69, 0.00290496/step, 0.128206 hours remaining, 207.277344 MB of memory in use. ENERGY: 341120 753.6543 2046.6325 1965.8179 104.2255 -205868.8228 17607.2786 105.1038 0.0000 34299.9230 -148986.1873 299.5498 -183286.1103 -148889.0398 299.4061 -39.6234 -7.9556 555920.1633 3.9627 3.5344 PRESSURE: 341160 106.496 25.3818 -159.23 -17.9876 -70.9044 -121.848 -143.682 -144.699 -162.312 GPRESSURE: 341160 133.636 -19.2364 -182.485 47.5034 -51.8977 -173.117 -39.1745 -84.5307 -99.5811 PRESSAVG: 341160 -28.7615 22.2507 -33.7493 -4.6213 -12.8879 -37.148 -12.7734 -58.0136 24.7093 GPRESSAVG: 341160 -25.398 19.0683 -19.0929 2.53873 -13.0522 -26.1878 -17.589 -59.9274 21.7254 TIMING: 341160 CPU: 1033.8, 0.00289719/step Wall: 1033.8, 0.00289719/step, 0.127831 hours remaining, 207.277344 MB of memory in use. ENERGY: 341160 734.7165 2082.6124 1959.8299 108.7291 -205676.8321 17636.8312 115.4209 0.0000 34138.2357 -148900.4565 298.1377 -183038.6922 -148811.8190 299.1782 -42.2403 -5.9476 557275.4759 -5.6467 -5.5749 PRESSURE: 341200 -11.7479 24.5793 158.044 27.6782 146.176 83.3575 169.42 78.1238 299.817 GPRESSURE: 341200 103.244 -82.784 155.024 -3.22874 183.02 107.188 133.689 30.976 244.126 PRESSAVG: 341200 48.6628 -4.3761 -0.402476 -33.0226 82.8993 -58.9901 25.1367 -60.4559 -115.43 GPRESSAVG: 341200 45.7977 -3.39226 -17.7577 -30.8703 77.4033 -66.6839 36.4301 -58.8503 -109.47 TIMING: 341200 CPU: 1033.92, 0.00292167/step Wall: 1033.92, 0.00292167/step, 0.128878 hours remaining, 207.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 341200 717.7216 2025.3341 1967.7028 119.4030 -206062.2721 17872.3514 117.3916 0.0000 34298.1143 -148944.2535 299.5340 -183242.3677 -148845.3316 299.8857 144.7485 176.7968 556408.8564 5.3775 4.5770 PRESSURE: 341240 -199.943 -8.5188 -192.501 40.24 -220.293 -88.2711 -225.127 -46.8263 137.966 GPRESSURE: 341240 -148.146 -12.8128 -223.253 118.999 -196.694 -42.5842 -298.188 -54.2602 164.573 PRESSAVG: 341240 64.5581 -87.8097 -72.5231 -57.3304 -94.7992 2.18885 -92.2587 31.2421 12.0268 GPRESSAVG: 341240 57.1669 -88.523 -60.1789 -53.7928 -86.674 10.197 -104.661 23.6096 10.5176 TIMING: 341240 CPU: 1034.04, 0.00297318/step Wall: 1034.04, 0.00297318/step, 0.131117 hours remaining, 207.277344 MB of memory in use. ENERGY: 341240 765.1193 2070.6700 1958.5989 117.6295 -206060.8809 17863.2169 120.9859 0.0000 34164.9439 -148999.7164 298.3710 -183164.6603 -148901.7777 298.4037 -94.0900 -60.0892 557057.5840 -6.0714 -6.3298 PRESSURE: 341280 -131.414 25.9555 42.9261 28.4963 -251.709 -64.8429 28.3388 -56.4927 -241.328 GPRESSURE: 341280 -104.564 -6.26176 93.7487 77.838 -217.346 -76.285 0.0804295 -5.03964 -202.979 PRESSAVG: 341280 -153.621 -87.7565 -78.2432 -61.3638 63.9218 -38.1904 -109.593 -22.8664 29.2992 GPRESSAVG: 341280 -147.184 -74.6997 -78.8639 -72.7946 56.1913 -46.996 -109.39 -14.0617 32.1043 TIMING: 341280 CPU: 1034.16, 0.00296799/step Wall: 1034.16, 0.00296799/step, 0.130855 hours remaining, 207.277344 MB of memory in use. ENERGY: 341280 725.3798 2040.6456 1971.0587 124.9944 -206097.1458 17624.6827 115.3924 0.0000 34495.8416 -148999.1506 301.2608 -183494.9922 -148896.8971 299.4971 -208.1501 -174.9630 558183.0616 -20.1335 -19.6294 PRESSURE: 341320 28.5957 -144.67 14.1912 -133.491 47.2412 21.4986 42.1701 36.2506 106.445 GPRESSURE: 341320 67.2346 -151.533 41.8279 -142.822 42.9832 16.0018 -15.2632 5.70694 176.977 PRESSAVG: 341320 -85.053 12.2478 4.90169 13.9502 75.3822 -98.955 11.2858 -85.7167 -5.13795 GPRESSAVG: 341320 -80.9825 2.3532 2.43493 20.0888 76.3324 -94.0751 12.5117 -85.2566 -10.3414 TIMING: 341320 CPU: 1034.27, 0.00293296/step Wall: 1034.27, 0.00293296/step, 0.129278 hours remaining, 207.277344 MB of memory in use. ENERGY: 341320 689.8607 2081.3996 1968.7155 116.8463 -206224.9781 17931.1298 114.2807 0.0000 34326.0525 -148996.6931 299.7780 -183322.7456 -148899.7561 299.3405 60.7605 95.7315 557595.2426 -4.9362 -4.9972 PRESSURE: 341360 -219.548 105.865 -154.018 125.529 -59.1252 -306.355 -87.9811 -204.601 30.8005 GPRESSURE: 341360 -182.239 72.9432 -180.874 112.941 -56.8092 -256.351 -41.0143 -186.863 84.308 PRESSAVG: 341360 -58.754 -70.8087 -71.5164 -59.5693 -14.577 -95.0336 -27.9339 -24.9608 98.0043 GPRESSAVG: 341360 -62.8808 -74.4168 -72.0683 -53.4998 -12.4694 -102.432 -28.6694 -29.4084 101.14 TIMING: 341360 CPU: 1034.39, 0.00291561/step Wall: 1034.39, 0.00291561/step, 0.128481 hours remaining, 207.277344 MB of memory in use. ENERGY: 341360 757.1976 2054.0754 1972.2668 119.0499 -206140.8308 17730.1058 111.4871 0.0000 34433.3591 -148963.2892 300.7151 -183396.6483 -148866.2635 299.2631 -82.6244 -51.5802 557937.1187 8.2244 8.5967 PRESSURE: 341400 210.507 -31.547 -260.725 5.8599 80.1561 -93.225 -185.339 -12.7476 -356.799 GPRESSURE: 341400 242.227 -106.986 -240.405 11.7044 99.0712 -159.609 -180.764 -66.1805 -300.521 PRESSAVG: 341400 -80.7181 39.4067 -142.414 72.9822 59.9303 -78.0806 -73.3635 16.1139 9.11789 GPRESSAVG: 341400 -77.487 51.3688 -145.075 63.1386 57.8296 -79.956 -72.97 18.4439 7.16485 TIMING: 341400 CPU: 1034.51, 0.00292336/step Wall: 1034.51, 0.00292336/step, 0.12879 hours remaining, 207.277344 MB of memory in use. ENERGY: 341400 746.8938 2026.6744 1991.7993 108.9914 -206161.7346 17843.4138 118.3133 0.0000 34339.0935 -148986.5551 299.8918 -183325.6486 -148894.1889 300.2131 -22.0452 13.5924 558601.3160 -3.8900 -4.1642 PRESSURE: 341440 -252.417 -31.1437 -109.765 1.48282 -168.459 -141.739 -8.83265 -153.156 83.6452 GPRESSURE: 341440 -263.923 -99.5749 -33.9643 58.7599 -87.4281 -212.292 21.329 -95.5426 131.99 PRESSAVG: 341440 127.807 63.8196 -123.005 96.1386 8.6412 -52.1907 -27.1653 -24.9396 -181.935 GPRESSAVG: 341440 118.69 55.271 -129.996 98.7402 14.7004 -42.7591 -27.8516 -26.1264 -178.588 TIMING: 341440 CPU: 1034.63, 0.00291737/step Wall: 1034.63, 0.00291737/step, 0.128494 hours remaining, 207.277344 MB of memory in use. ENERGY: 341440 750.5074 2079.9489 1956.9890 106.3590 -206085.3146 17884.0094 126.9201 0.0000 34210.5396 -148970.0412 298.7692 -183180.5808 -148865.6677 298.8954 -112.4103 -73.1205 559595.3602 -15.1622 -15.0661 PRESSURE: 341480 7.02118 57.867 -142.486 50.0373 189.864 291.687 -108.533 193.653 69.6881 GPRESSURE: 341480 31.6137 -7.76883 -144.823 106.176 261.248 170.882 -0.915401 281.554 74.9242 PRESSAVG: 341480 -181.336 -48.0636 9.39612 -27.871 174.788 71.2916 70.553 10.8678 79.5406 GPRESSAVG: 341480 -175.089 -40.5714 25.0216 -39.5805 172.824 61.3228 73.7573 18.5838 75.2523 TIMING: 341480 CPU: 1034.74, 0.00291803/step Wall: 1034.74, 0.00291803/step, 0.128491 hours remaining, 207.277344 MB of memory in use. ENERGY: 341480 720.5238 2094.3262 1966.1184 123.2569 -206002.4408 17923.8203 119.0303 0.0000 34162.9940 -148892.3708 298.3539 -183055.3648 -148802.4073 298.9498 88.8576 122.5953 558660.2096 24.3310 24.3291 PRESSURE: 341520 176.018 190.763 148.994 153.995 -59.326 134.343 99.8979 12.6927 48.148 GPRESSURE: 341520 257.842 129.159 192.238 202.26 -82.787 114.241 53.8215 42.472 97.1417 PRESSAVG: 341520 12.3693 31.283 55.8123 13.8019 -5.05856 142.966 63.7906 26.1495 39.6448 GPRESSAVG: 341520 11.9835 22.1899 47.9428 42.2596 -10.81 150.428 60.0259 21.7639 45.9659 TIMING: 341520 CPU: 1034.86, 0.00292082/step Wall: 1034.86, 0.00292082/step, 0.128581 hours remaining, 207.277344 MB of memory in use. ENERGY: 341520 739.0479 2027.8798 1989.6624 103.1437 -206021.4073 17880.1121 113.7791 0.0000 34301.2814 -148866.5007 299.5616 -183167.7822 -148766.4858 299.6302 54.9467 90.7321 558297.2680 15.6518 15.7131 PRESSURE: 341560 -391.174 218.086 38.2576 175.805 -52.0416 349.982 -86.4815 257.557 -161.885 GPRESSURE: 341560 -325.377 231.613 98.7605 190.285 -13.4037 339.854 -88.53 212.045 -150.525 PRESSAVG: 341560 39.4834 131.142 100.951 76.461 -109.179 232.285 9.64801 122.584 123.232 GPRESSAVG: 341560 37.6674 131 95.7671 61.761 -101.191 229.842 14.3942 122.07 118.4 TIMING: 341560 CPU: 1034.97, 0.00289399/step Wall: 1034.97, 0.00289399/step, 0.127368 hours remaining, 207.277344 MB of memory in use. ENERGY: 341560 746.0819 1986.7615 1990.7088 120.5940 -205834.5245 17685.0046 113.2631 0.0000 34249.8970 -148942.2137 299.1129 -183192.1107 -148848.4128 299.8726 -201.7003 -163.1017 558942.1056 17.8454 18.2921 PRESSURE: 341600 -70.6965 61.4572 126.102 63.5201 -135.388 64.6531 8.83634 43.2137 -97.8379 GPRESSURE: 341600 -102.824 66.8985 83.0811 96.0586 -95.6763 3.83365 -38.6299 80.3805 -13.4127 PRESSAVG: 341600 -20.5248 119.191 146.218 97.8107 -142.707 30.2633 14.6203 -3.83388 92.4479 GPRESSAVG: 341600 -20.0215 122.913 148.183 82.0405 -142.741 27.1996 11.6199 -3.57086 90.9377 TIMING: 341600 CPU: 1035.09, 0.00288815/step Wall: 1035.09, 0.00288815/step, 0.127079 hours remaining, 207.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 341600 712.4512 2147.7199 1989.9364 115.7771 -206295.8514 17894.4522 111.5225 0.0000 34271.9206 -149052.0715 299.3052 -183323.9921 -148957.1697 299.3827 -101.3076 -70.6376 559330.0674 -23.5947 -23.9416 PRESSURE: 341640 -65.0639 121.15 26.0341 149.286 217.199 261.82 7.95475 217.91 115.325 GPRESSURE: 341640 -7.62326 150.914 -4.11363 62.2092 247.001 124.509 -6.14082 274.419 138.146 PRESSAVG: 341640 -75.9203 -25.2027 -29.2222 -3.94128 58.9388 134.017 -94.1697 86.7413 107.478 GPRESSAVG: 341640 -71.8115 -21.8363 -25.2934 5.33198 54.7586 125.909 -96.6757 95.0328 108.2 TIMING: 341640 CPU: 1035.21, 0.00289573/step Wall: 1035.21, 0.00289573/step, 0.12738 hours remaining, 207.277344 MB of memory in use. ENERGY: 341640 720.8495 2052.2510 1966.8274 108.3889 -206531.9381 18157.4740 107.3596 0.0000 34385.4476 -149033.3400 300.2967 -183418.7876 -148934.7227 299.7228 89.1535 125.8415 558361.5971 30.1655 30.3823 PRESSURE: 341680 129.028 79.3828 -81.337 157.524 213.008 182.072 17.9772 132.318 -33.5498 GPRESSURE: 341680 84.1003 102.951 -121.96 121.457 271.537 159.842 62.7691 96.4499 52.9025 PRESSAVG: 341680 56.2623 7.55827 -29.8571 61.901 28.7063 144.476 16.2364 109.593 -42.859 GPRESSAVG: 341680 55.6669 10.2979 -31.5095 58.6206 28.9563 151.128 18.2413 100.459 -42.0114 TIMING: 341680 CPU: 1035.32, 0.00289213/step Wall: 1035.32, 0.00289213/step, 0.12719 hours remaining, 207.277344 MB of memory in use. ENERGY: 341680 701.8676 2039.9761 2005.1763 119.4849 -206037.9635 17978.0137 119.4529 0.0000 34043.7568 -149030.2351 297.3126 -183073.9920 -148934.2397 299.3028 102.8287 136.1799 558049.4774 14.0365 14.2039 PRESSURE: 341720 -129.295 65.3486 -165.431 178.692 103.079 64.1864 -83.4357 70.3333 -21.6077 GPRESSURE: 341720 -111.932 66.2747 -204.11 209.908 173.414 -42.6218 3.26251 51.632 -10.7984 PRESSAVG: 341720 -6.31078 58.0184 -6.4448 161.168 126.502 51.7411 89.9633 27.6573 -86.7419 GPRESSAVG: 341720 -11.8576 57.3336 -10.4716 162.792 130.521 61.0526 94.6611 15.5705 -85.9565 TIMING: 341720 CPU: 1035.44, 0.00294071/step Wall: 1035.44, 0.00294071/step, 0.129293 hours remaining, 207.277344 MB of memory in use. ENERGY: 341720 753.3613 2139.5064 1972.3094 122.6748 -206223.4251 17788.6415 117.6691 0.0000 34296.3590 -149032.9036 299.5186 -183329.2626 -148935.6448 299.2998 -15.9413 16.8943 557225.6054 11.1498 10.9023 PRESSURE: 341760 148.015 83.2668 171.579 163.072 -41.496 49.6314 173.688 37.426 -57.5172 GPRESSURE: 341760 154.207 56.4477 119.74 130.605 -39.3165 100.577 150.283 -42.4701 23.0871 PRESSAVG: 341760 -6.84768 28.8642 62.8842 125.833 34.4029 -21.9145 100.741 -20.7796 -54.7092 GPRESSAVG: 341760 -3.05455 27.2236 60.0535 130.626 31.502 -34.8268 97.9287 -0.787925 -55.4696 TIMING: 341760 CPU: 1035.56, 0.00293085/step Wall: 1035.56, 0.00293085/step, 0.128827 hours remaining, 207.277344 MB of memory in use. ENERGY: 341760 717.4150 2065.4374 1976.2720 114.7368 -206449.1879 18062.0852 115.9593 0.0000 34347.1659 -149050.1163 299.9623 -183397.2822 -148959.8481 299.3644 16.3339 45.9926 557470.9134 -9.0513 -9.0074 PRESSURE: 341800 252.073 65.3146 -73.7792 96.9381 48.6405 75.2678 -96.0721 42.3704 -216.502 GPRESSURE: 341800 305.376 77.4932 -131.443 126.082 98.7011 110.743 -96.361 53.6763 -213.056 PRESSAVG: 341800 182.729 -42.8344 -86.3574 16.1611 -84.7658 146.912 -89.8932 121.414 -4.7623 GPRESSAVG: 341800 179.045 -44.1481 -84.2059 15.4941 -83.4913 163.928 -96.7885 108.791 -2.89976 TIMING: 341800 CPU: 1035.67, 0.00292087/step Wall: 1035.67, 0.00292087/step, 0.128356 hours remaining, 207.277344 MB of memory in use. ENERGY: 341800 739.1616 2119.5829 1989.5369 102.5369 -206258.7450 17973.6849 119.6182 0.0000 34125.0879 -149089.5357 298.0229 -183214.6236 -148994.4759 298.7500 28.0704 63.6739 557019.9869 31.0671 30.8845 PRESSURE: 341840 -160.328 43.2057 44.9028 4.80788 5.47057 4.94328 47.5553 19.0507 -55.3471 GPRESSURE: 341840 -152.096 86.6603 61.5091 -17.1315 15.7415 13.3492 31.2558 12.6508 12.2619 PRESSAVG: 341840 24.7128 69.9039 -79.8654 65.1947 65.4694 67.715 -86.4364 48.3823 -78.2402 GPRESSAVG: 341840 24.1579 80.9974 -78.9275 54.3196 64.581 63.4499 -72.9879 48.0214 -76.6001 TIMING: 341840 CPU: 1035.79, 0.00291819/step Wall: 1035.79, 0.00291819/step, 0.128206 hours remaining, 207.277344 MB of memory in use. ENERGY: 341840 756.8087 2061.6960 1960.2835 115.7275 -206434.2082 17942.7889 121.6678 0.0000 34360.4177 -149114.8180 300.0781 -183475.2357 -149022.8733 299.1610 -70.0681 -41.3642 556668.1705 3.9807 4.0463 PRESSURE: 341880 -237.736 79.7528 21.8718 -8.32529 75.7428 -73.6739 0.472418 47.3265 -41.779 GPRESSURE: 341880 -106.754 59.4851 89.8022 55.4638 76.8402 -33.4243 -60.4904 58.3803 -76.9357 PRESSAVG: 341880 -64.6463 36.1374 -40.861 -38.1316 91.6914 -7.48102 -50.7735 51.7888 -42.6703 GPRESSAVG: 341880 -58.2152 28.2213 -52.2578 -32.0521 86.534 -13.6763 -49.4372 59.7917 -43.7595 TIMING: 341880 CPU: 1035.91, 0.0029255/step Wall: 1035.91, 0.0029255/step, 0.128495 hours remaining, 207.277344 MB of memory in use. ENERGY: 341880 728.5911 2106.4964 1973.4260 108.0068 -206428.7005 18049.5963 126.3221 0.0000 34197.6034 -149138.6582 298.6562 -183336.2616 -149043.0515 299.3156 -67.9239 -35.6164 556552.3904 -5.2084 -5.1469 PRESSURE: 341920 41.7449 68.7166 -86.3742 -54.3687 -12.0422 -99.4943 -112.85 61.2316 -272.027 GPRESSURE: 341920 2.22754 123.639 -101.743 -96.5676 -3.12414 -84.2011 -79.8797 51.2317 -142.486 PRESSAVG: 341920 17.9991 100.086 -28.666 -5.73264 167.892 -36.9795 -51.3581 139.969 -204.464 GPRESSAVG: 341920 10.973 95.3406 -19.944 1.32195 177.801 -37.5264 -51.8522 144.77 -207.489 TIMING: 341920 CPU: 1036.02, 0.00294528/step Wall: 1036.02, 0.00294528/step, 0.129331 hours remaining, 207.277344 MB of memory in use. ENERGY: 341920 725.9381 2027.9714 1979.7744 118.3994 -206153.5247 17850.1660 118.5052 0.0000 34214.0042 -149118.7659 298.7994 -183332.7701 -149023.7085 299.7051 -80.7746 -47.7943 555963.2354 -6.1910 -6.2385 PRESSURE: 341960 451.815 156.445 -41.5968 99.1104 -50.7526 -117.553 -73.9914 -31.9354 81.318 GPRESSURE: 341960 443.042 171.958 -41.9036 52.6708 36.9011 -175.398 -51.4133 -46.6113 100.239 PRESSAVG: 341960 67.7476 175.292 2.12537 80.043 37.7922 -69.6553 -35.9394 57.8066 -110.927 GPRESSAVG: 341960 74.6239 173.418 1.65881 77.5262 31.6616 -68.7084 -38.0709 49.5771 -111.926 TIMING: 341960 CPU: 1036.14, 0.00292566/step Wall: 1036.14, 0.00292566/step, 0.128437 hours remaining, 207.277344 MB of memory in use. ENERGY: 341960 757.0466 2101.1173 1999.1324 119.6915 -206720.2988 18149.2953 110.4470 0.0000 34403.8916 -149079.6772 300.4577 -183483.5687 -148987.5281 299.9934 160.7934 193.3939 554926.9993 -1.7957 -1.8802 PRESSURE: 342000 -46.8819 114.475 -106.915 86.3422 -83.6875 -124.138 -46.519 -135.183 -80.3398 GPRESSURE: 342000 -34.9186 122.775 -162.128 51.2149 -76.3387 -176.07 -21.6232 -92.5837 7.93603 PRESSAVG: 342000 -4.62888 45.0902 -17.8761 5.44813 -54.2686 -1.82465 -0.499078 31.4693 -11.9498 GPRESSAVG: 342000 -6.25558 43.5951 -19.2831 3.05245 -49.7827 6.16085 -5.89127 28.8509 -14.9177 TIMING: 342000 CPU: 1036.26, 0.00293765/step Wall: 1036.26, 0.00293766/step, 0.12893 hours remaining, 207.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 342000 756.2715 2073.3509 1973.1461 110.1623 -206177.0297 17764.9879 114.9270 0.0000 34342.5506 -149041.6333 299.9220 -183384.1839 -148941.4934 300.5593 -70.3031 -34.4404 554947.0906 -23.6158 -23.6520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 342000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 342000 WRITING COORDINATES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 342000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 342040 250.815 157.311 -53.6885 136.892 92.8704 -30.4461 -2.15642 -65.3017 40.3833 GPRESSURE: 342040 260.065 158.148 14.9338 104.425 132.2 -49.1263 9.79339 -77.0873 89.2843 PRESSAVG: 342040 95.5231 150.095 -17.2057 129.517 -19.2255 -6.49129 41.7226 -31.1942 -48.5439 GPRESSAVG: 342040 90.0654 158.686 -17.6337 122.906 -19.6077 -14.6613 45.5771 -26.0193 -41.9419 TIMING: 342040 CPU: 1036.39, 0.00337057/step Wall: 1036.39, 0.00337056/step, 0.147893 hours remaining, 207.402344 MB of memory in use. ENERGY: 342040 729.9958 2052.2241 2000.6415 124.6379 -206252.7656 17909.7127 122.6203 0.0000 34306.2960 -149006.6371 299.6054 -183312.9332 -148912.7056 299.3890 128.0228 160.5164 554360.3961 9.2513 9.5053 PRESSURE: 342080 211.303 -53.5484 -18.0782 -20.8044 176.992 74.3933 -4.77313 -30.4265 -57.8261 GPRESSURE: 342080 281.552 -146.019 -3.59921 97.0062 198.678 71.5983 45.6754 -24.8178 -39.1818 PRESSAVG: 342080 79.5102 -59.2358 39.3915 -57.4451 86.7483 53.9336 71.7934 -16.7039 -150.588 GPRESSAVG: 342080 87.8143 -61.3338 37.8018 -45.9533 80.1395 60.8531 68.0901 -24.5554 -152.651 TIMING: 342080 CPU: 1036.51, 0.00293704/step Wall: 1036.51, 0.00293705/step, 0.128838 hours remaining, 207.402344 MB of memory in use. ENERGY: 342080 769.5452 2074.1840 1974.1025 113.4865 -206285.2021 17809.2030 121.8215 0.0000 34485.1896 -148937.6699 301.1677 -183422.8595 -148838.1059 300.0549 110.1564 147.0159 554320.3587 5.2234 5.1010 PRESSURE: 342120 -144.626 -26.5615 -0.179043 31.3032 -250.756 288.891 -60.0078 112.052 -279.199 GPRESSURE: 342120 -155.898 -23.279 -24.2849 -73.546 -159.483 308.044 29.2902 40.7474 -270.171 PRESSAVG: 342120 72.0272 -16.7103 90.2953 29.2657 114.882 159.433 71.6379 5.58187 -245.263 GPRESSAVG: 342120 68.5799 -13.7827 98.2001 31.7342 115.794 143.804 74.8547 19.3116 -244.251 TIMING: 342120 CPU: 1036.63, 0.00292346/step Wall: 1036.63, 0.00292346/step, 0.12821 hours remaining, 207.402344 MB of memory in use. ENERGY: 342120 769.5603 2113.7630 1971.9967 105.1406 -205586.2627 17402.1055 118.1449 0.0000 34232.6605 -148872.8912 298.9623 -183105.5517 -148785.5018 300.1086 -224.8603 -195.1839 555587.6680 -19.4511 -19.9590 PRESSURE: 342160 65.4606 -129.645 149.315 -148.592 88.1175 97.8799 12.4561 -51.8915 -46.7784 GPRESSURE: 342160 152.314 -109.902 109.178 -220.429 93.0368 129.693 -21.8235 -110.984 -55.9783 PRESSAVG: 342160 19.6902 -46.7922 66.0564 -23.6508 149.138 142.641 -45.6611 -10.7914 -140.666 GPRESSAVG: 342160 21.2273 -49.92 61.4407 -31.8642 150.83 145.283 -48.1568 -14.6889 -143.763 TIMING: 342160 CPU: 1036.75, 0.00294472/step Wall: 1036.75, 0.00294472/step, 0.12911 hours remaining, 207.402344 MB of memory in use. ENERGY: 342160 767.4458 2042.2798 1989.6015 108.3904 -206111.8434 17872.0888 111.6256 0.0000 34323.7371 -148896.6743 299.7577 -183220.4114 -148799.3319 299.7451 35.5999 63.1241 555834.2904 9.3874 9.4312 PRESSURE: 342200 -188.719 156.039 167.41 101.009 48.3997 252.449 30.6088 89.3133 -221.767 GPRESSURE: 342200 -166.143 128.104 142.197 117.176 140.971 259.419 80.8705 119.242 -235.345 PRESSAVG: 342200 15.5631 -23.8977 142.619 -57.4664 66.1115 118.754 11.5269 -56.5876 -15.9859 GPRESSAVG: 342200 12.316 -34.3988 141.428 -51.1454 65.1619 117.718 24.8125 -60.8942 -11.6573 TIMING: 342200 CPU: 1036.86, 0.00290588/step Wall: 1036.86, 0.00290589/step, 0.127375 hours remaining, 207.402344 MB of memory in use. ENERGY: 342200 749.6580 2099.9949 1961.3204 118.9675 -206002.2447 17831.1472 111.9459 0.0000 34282.9876 -148846.2233 299.4019 -183129.2109 -148752.7089 300.7622 -120.6954 -86.8389 557077.1621 21.8963 21.9402 PRESSURE: 342240 -93.5368 123.49 -132.019 84.3446 -237.065 116.11 -127.687 -58.8443 -326.193 GPRESSURE: 342240 -75.828 105.789 -92.2007 66.6023 -224.073 120.482 -100.141 -15.595 -258.252 PRESSAVG: 342240 -56.3771 76.7999 -100.213 21.0275 69.9217 257.257 -180.893 99.0915 -17.5281 GPRESSAVG: 342240 -56.6634 79.0199 -100.624 25.0382 75.794 270.974 -190.717 102.116 -23.7707 TIMING: 342240 CPU: 1036.98, 0.00286487/step Wall: 1036.98, 0.00286487/step, 0.125545 hours remaining, 207.402344 MB of memory in use. ENERGY: 342240 768.5468 2034.8870 1979.9424 115.3535 -205727.5805 17655.8986 108.5322 0.0000 34222.4910 -148841.9290 298.8735 -183064.4200 -148744.5108 299.7609 -218.9318 -186.0510 558032.2145 -1.3278 -1.5467 PRESSURE: 342280 -263.824 -108.736 -71.7092 -89.6809 -151.275 307.006 86.2643 116.962 101.4 GPRESSURE: 342280 -182.811 -172.208 -139.564 -35.3334 -132.398 236.569 152.093 109.033 104.912 PRESSAVG: 342280 77.0676 -4.91678 -117.072 -21.4286 -126.365 167.561 -44.0369 -38.6184 114.228 GPRESSAVG: 342280 81.1398 3.66391 -114.991 -23.1325 -132.707 163.591 -46.7345 -34.9652 115.646 TIMING: 342280 CPU: 1037.09, 0.00290821/step Wall: 1037.09, 0.0029082/step, 0.127412 hours remaining, 207.402344 MB of memory in use. ENERGY: 342280 762.3313 2027.3656 1976.1013 123.1249 -205933.4560 17794.6671 116.0127 0.0000 34266.8575 -148866.9956 299.2610 -183133.8531 -148763.0639 299.1797 -104.5664 -70.0993 557982.4724 21.6434 21.3595 PRESSURE: 342320 -255.952 13.5068 -271.891 76.8161 -115.779 29.4131 -109.299 -136.687 -190.497 GPRESSURE: 342320 -258.725 13.299 -239.241 0.52141 -68.6996 -29.4956 -93.8137 -88.9059 -136.137 PRESSAVG: 342320 21.0066 -107.677 -188.086 -56.4258 -5.31982 96.0278 -5.60697 -78.422 -102.627 GPRESSAVG: 342320 22.6819 -114.795 -180.204 -61.5512 -4.53951 97.793 -12.2129 -83.3451 -104.455 TIMING: 342320 CPU: 1037.21, 0.00289714/step Wall: 1037.21, 0.00289714/step, 0.126895 hours remaining, 207.402344 MB of memory in use. ENERGY: 342320 739.1681 2082.5019 1963.1326 122.4144 -205662.8527 17472.2171 117.9659 0.0000 34306.2576 -148859.1950 299.6051 -183165.4527 -148764.0756 299.5323 -187.4092 -154.5205 558048.1193 -28.9800 -28.7708 PRESSURE: 342360 -380.787 -40.1984 -127.269 42.7798 -122.808 35.7927 -4.22069 55.1888 34.9549 GPRESSURE: 342360 -266.155 -40.7139 -131.049 126.593 -103.712 59.4162 16.022 92.8508 0.472059 PRESSAVG: 342360 -7.45731 -31.2506 -127.563 49.1388 90.0082 44.1961 20.0543 -31.4111 0.818632 GPRESSAVG: 342360 -8.68334 -23.3713 -137.786 50.0603 91.4178 40.0031 26.5271 -27.7084 -0.0207091 TIMING: 342360 CPU: 1037.33, 0.00289257/step Wall: 1037.33, 0.00289257/step, 0.126663 hours remaining, 207.402344 MB of memory in use. ENERGY: 342360 724.9215 2028.0836 1965.4857 118.0023 -205413.1416 17495.8725 120.2803 0.0000 34085.3751 -148875.1205 297.6761 -182960.4956 -148776.7689 299.0794 -156.2135 -123.1316 558543.0072 27.7898 27.5713 PRESSURE: 342400 -288.466 15.9484 10.471 84.6597 -43.1465 -223.379 70.4098 -117.921 -126.01 GPRESSURE: 342400 -187.014 4.01503 37.3272 136.966 -70.2032 -223.543 2.55141 -112.533 -102.282 PRESSAVG: 342400 -45.485 -72.2508 -118.789 0.400558 -3.41492 -177.895 -25.9603 -103.742 76.5649 GPRESSAVG: 342400 -44.1034 -78.6699 -115.032 10.6593 -11.474 -172.233 -26.7028 -110.842 82.287 TIMING: 342400 CPU: 1037.44, 0.00289521/step Wall: 1037.44, 0.00289521/step, 0.126746 hours remaining, 207.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 342400 746.6216 2114.8948 1987.8911 114.4771 -205696.6093 17507.9008 121.0787 0.0000 34306.7999 -148796.9453 299.6098 -183103.7452 -148699.5290 299.3357 -152.5409 -119.8330 557133.9753 9.2216 8.9032 PRESSURE: 342440 -43.8672 9.00163 -263.355 66.8134 -121.206 -162.116 -197.087 -169.11 122.046 GPRESSURE: 342440 -42.4386 -2.06541 -331.513 5.45452 -69.5302 -152.127 -191.978 -159.811 156.097 PRESSAVG: 342440 -93.7899 85.5923 -109.593 149.981 -59.5871 -122.968 -59.7762 -72.5042 77.4297 GPRESSAVG: 342440 -99.0267 83.8584 -108.091 140.413 -52.6466 -124.211 -66.8374 -74.9652 76.1958 TIMING: 342440 CPU: 1037.56, 0.00289287/step Wall: 1037.56, 0.00289287/step, 0.126611 hours remaining, 207.402344 MB of memory in use. ENERGY: 342440 773.1209 2072.2195 1978.7437 116.1194 -205559.0942 17594.2978 117.7952 0.0000 34039.7230 -148867.0748 297.2774 -182906.7979 -148772.9738 298.3412 -14.3424 14.7095 557222.5658 -25.3157 -25.1591 PRESSURE: 342480 362.027 215.267 -209.065 234.838 161.382 -4.2647 -96.4767 -21.5811 163.38 GPRESSURE: 342480 354.176 150.398 -141.375 247.661 221.298 -33.3227 -90.1515 -26.778 206.771 PRESSAVG: 342480 51.6822 -40.0967 -136.964 -5.41031 -27.8725 -16.832 -44.0446 -37.3249 102.898 GPRESSAVG: 342480 46.0474 -39.8021 -135.216 -5.49036 -26.5512 -17.6431 -41.9471 -28.2927 106.949 TIMING: 342480 CPU: 1037.67, 0.00288531/step Wall: 1037.67, 0.0028853/step, 0.126248 hours remaining, 207.402344 MB of memory in use. ENERGY: 342480 708.8216 2104.8956 1970.3698 108.6042 -206073.0210 17869.0286 111.6026 0.0000 34377.1612 -148822.5374 300.2243 -183199.6987 -148727.6571 298.6182 228.9297 260.7486 555590.4907 42.2358 42.1485 PRESSURE: 342520 -254.336 -94.2209 -57.7881 -115.425 -231.474 35.199 43.4891 -25.0708 -53.5591 GPRESSURE: 342520 -201.088 -63.0805 48.3234 -141.176 -158.485 12.2561 -43.0195 10.8361 -86.8073 PRESSAVG: 342520 35.525 62.7636 -166.679 69.4495 -120.164 -72.2575 -46.3031 -103.243 53.3128 GPRESSAVG: 342520 47.3135 63.4343 -166.431 63.7188 -124.228 -71.4223 -47.6011 -109.15 44.3535 TIMING: 342520 CPU: 1037.79, 0.00293026/step Wall: 1037.79, 0.00293026/step, 0.128183 hours remaining, 207.402344 MB of memory in use. ENERGY: 342520 769.7078 2099.5552 1999.6320 114.5939 -205652.1644 17540.6220 118.0511 0.0000 34140.4467 -148869.5557 298.1570 -183010.0025 -148777.3075 299.3828 -179.7894 -148.7934 556334.0610 -10.4421 -10.8535 PRESSURE: 342560 -191.991 -21.6753 -54.2676 -60.9106 -427.029 0.392785 35.4864 -98.6789 -261.576 GPRESSURE: 342560 -177.588 -28.632 4.34352 -116.817 -316.68 -11.8101 19.7654 -129.696 -297.619 PRESSAVG: 342560 -24.9057 29.2825 -69.5347 -4.52067 -124.2 6.82716 16.8466 -70.7469 42.5062 GPRESSAVG: 342560 -35.9342 34.5915 -67.0402 -0.468462 -117.217 7.87982 23.0722 -68.9209 46.3276 TIMING: 342560 CPU: 1037.91, 0.00291314/step Wall: 1037.91, 0.00291313/step, 0.127401 hours remaining, 207.402344 MB of memory in use. ENERGY: 342560 755.6278 2089.9825 1967.3351 124.9880 -205517.0691 17292.9734 128.3279 0.0000 34193.6231 -148964.2113 298.6214 -183157.8344 -148866.8532 298.6590 -293.5320 -263.9624 556872.8204 -35.5330 -35.6077 PRESSURE: 342600 -17.9769 -119.353 247.115 -218.154 -302.703 220.998 208.763 138.297 -19.888 GPRESSURE: 342600 17.0756 -125.82 212.669 -190.177 -282.427 219.019 226.533 161.92 22.1029 PRESSAVG: 342600 -25.2446 -44.8766 -105.105 -106.33 -133.411 35.6768 -67.1001 -54.3157 58.5198 GPRESSAVG: 342600 -23.7405 -43.3605 -116.069 -106.467 -138.165 22.1124 -70.3114 -54.5059 61.7548 TIMING: 342600 CPU: 1038.02, 0.0028813/step Wall: 1038.02, 0.0028813/step, 0.125977 hours remaining, 207.402344 MB of memory in use. ENERGY: 342600 717.3264 2108.0088 1998.6190 113.8424 -205581.6922 17493.2608 123.4602 0.0000 34184.0395 -148843.1350 298.5377 -183027.1745 -148747.4770 299.3451 -113.5227 -81.0828 557041.3396 -33.3787 -33.3835 PRESSURE: 342640 -1.95779 108.94 189.753 -13.9008 126.281 224.671 43.3223 97.7517 -40.0168 GPRESSURE: 342640 -46.312 118.648 177.858 -5.24894 160.174 225.41 123.536 115.968 59.939 PRESSAVG: 342640 39.4133 30.6129 211.001 -97.7756 44.4867 144.386 106.007 56.8732 -30.2843 GPRESSAVG: 342640 42.8856 24.9897 217.039 -93.4993 42.1293 154.351 109.396 56.1042 -31.3926 TIMING: 342640 CPU: 1038.14, 0.00290104/step Wall: 1038.14, 0.00290104/step, 0.126808 hours remaining, 207.402344 MB of memory in use. ENERGY: 342640 746.7606 2129.0926 1977.6405 104.0822 -206292.3725 17982.8074 126.7341 0.0000 34306.8829 -148918.3722 299.6105 -183225.2551 -148823.5359 299.6951 28.1021 57.9337 556609.4232 17.8719 17.8741 PRESSURE: 342680 70.2832 59.8138 194.239 -40.6062 401.978 168.676 13.8288 -33.4128 58.1867 GPRESSURE: 342680 51.1503 106.287 176.134 -89.8388 409.58 207.621 -44.3888 -83.2576 174.021 PRESSAVG: 342680 -65.4997 59.9069 161.123 -48.8501 81.1884 313.79 -21.7193 139.608 22.0313 GPRESSAVG: 342680 -65.3382 57.5448 171.863 -47.9402 82.4325 307.927 -27.7686 141.688 20.2788 TIMING: 342680 CPU: 1038.25, 0.00286994/step Wall: 1038.25, 0.00286994/step, 0.125416 hours remaining, 207.402344 MB of memory in use. ENERGY: 342680 716.1549 2080.1003 1984.5386 112.3186 -206188.2694 18048.1689 125.0408 0.0000 34169.5918 -148952.3557 298.4115 -183121.9475 -148854.0748 299.8050 176.8161 211.5835 555181.7905 12.5733 12.4577 PRESSURE: 342720 -49.5304 -184.654 80.9256 -244.558 -117.768 276.868 -10.576 63.7945 -488.873 GPRESSURE: 342720 13.3122 -145.146 64.093 -178.936 -107.237 350.836 -59.5637 6.86902 -475.337 PRESSAVG: 342720 24.5115 -9.38632 168.59 -85.3701 182.96 190.789 30.9038 -35.0103 -115.538 GPRESSAVG: 342720 22.6178 -3.46304 167.037 -91.8814 183.281 190.783 39.2072 -30.3356 -115.903 TIMING: 342720 CPU: 1038.37, 0.00290502/step Wall: 1038.37, 0.00290503/step, 0.126917 hours remaining, 207.402344 MB of memory in use. ENERGY: 342720 757.0566 2082.3649 1995.6677 112.3399 -205557.2687 17462.0885 115.1812 0.0000 34124.2516 -148908.3182 298.0156 -183032.5697 -148827.4600 299.2861 -218.7238 -189.7536 556587.1178 30.6444 29.9986 PRESSURE: 342760 -266.985 -32.5065 48.7427 -24.1521 -356.627 -109.756 29.6892 -137.446 -274.331 GPRESSURE: 342760 -200.367 -52.4325 28.7947 -4.9565 -315.12 -108.204 15.0612 -159.848 -281.221 PRESSAVG: 342760 -51.3774 -26.4241 129.458 -47.3833 46.1196 99.1169 73.9194 -26.8443 -100.917 GPRESSAVG: 342760 -47.8606 -31.4083 122.997 -37.1098 47.8921 108.686 71.1655 -40.7516 -104.766 TIMING: 342760 CPU: 1038.48, 0.00291678/step Wall: 1038.48, 0.00291678/step, 0.127398 hours remaining, 207.605469 MB of memory in use. ENERGY: 342760 737.6872 2032.4645 2003.1903 130.9896 -205854.2911 17565.6857 115.9940 0.0000 34351.5891 -148916.6908 300.0010 -183268.2799 -148817.4284 298.7794 -299.3142 -265.5693 557588.8635 -35.3915 -34.9115 PRESSURE: 342800 9.14635 -29.1316 25.5341 4.85516 166.846 -407.601 -11.6287 -251.958 -419.991 GPRESSURE: 342800 73.8859 54.487 -13.3397 -10.367 163.021 -540.661 35.5154 -289.919 -387.596 PRESSAVG: 342800 69.8013 -47.35 -20.2855 -23.7264 -39.9417 -160.768 -39.1575 -83.4659 -53.1562 GPRESSAVG: 342800 66.7335 -39.1786 -21.203 -29.2712 -36.314 -166.275 -49.1712 -72.752 -53.0823 TIMING: 342800 CPU: 1038.6, 0.00289348/step Wall: 1038.6, 0.00289348/step, 0.126349 hours remaining, 207.605469 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: 342800 731.3638 2128.8547 1955.0506 114.1048 -205905.6579 17807.3789 122.4281 0.0000 34246.9271 -148799.5501 299.0869 -183046.4772 -148700.3657 299.4886 -81.3329 -50.2296 558081.1245 -7.7656 -7.5543 PRESSURE: 342840 13.2059 -99.9955 -69.1898 -96.0392 -191.142 -198.143 -56.4225 7.845 -317.961 GPRESSURE: 342840 0.355748 -80.6776 -132.063 -110.367 -182.262 -290.184 -70.8991 26.7042 -212.461 PRESSAVG: 342840 52.5193 -79.6217 -1.2065 -51.0571 79.6333 -195.532 -11.2951 -6.73181 -236.973 GPRESSAVG: 342840 55.6429 -83.6403 -6.76294 -57.0849 74.4046 -197.088 -4.22723 -15.2816 -233.41 TIMING: 342840 CPU: 1038.72, 0.00288152/step Wall: 1038.72, 0.00288152/step, 0.125794 hours remaining, 207.605469 MB of memory in use. ENERGY: 342840 777.9041 2111.9173 1978.4901 119.6152 -205883.2535 17773.4834 119.3754 0.0000 34223.9371 -148778.5309 298.8862 -183002.4680 -148692.4035 299.8589 -165.2991 -131.4557 557358.4926 -34.9401 -34.4541 PRESSURE: 342880 -165.108 -132.949 -27.778 -149.089 162.269 165.397 -69.6469 307.437 -201.213 GPRESSURE: 342880 -72.5802 -111.723 -51.6365 -126.533 140.384 176.029 21.0112 282.749 -183.83 PRESSAVG: 342880 58.2454 -50.6031 -56.3909 -61.4878 101.773 -92.2036 -71.2427 94.4348 -154.843 GPRESSAVG: 342880 54.6219 -51.6461 -65.6128 -57.9548 101.831 -97.4921 -62.7006 101.077 -151.392 TIMING: 342880 CPU: 1038.83, 0.00292078/step Wall: 1038.83, 0.00292078/step, 0.127476 hours remaining, 207.605469 MB of memory in use. ENERGY: 342880 739.9075 2066.1003 1981.4409 108.7010 -205804.9065 17693.6757 113.9505 0.0000 34412.8548 -148688.2758 300.5360 -183101.1306 -148585.8542 300.0370 -68.0171 -38.6754 558216.1611 1.7248 1.6868 PRESSURE: 342920 -190.787 12.1268 187.797 -104.09 -321.251 -36.5157 37.8798 -82.589 -221.292 GPRESSURE: 342920 -240.38 -42.2081 152.72 -92.6839 -231.48 -63.3762 29.5956 -81.5975 -174.908 PRESSAVG: 342920 -79.8404 -2.93927 101.419 -65.2778 78.2321 -13.3375 8.43963 35.7864 -20.5108 GPRESSAVG: 342920 -76.4949 5.64752 118.214 -70.589 75.7025 -11.2357 1.84215 35.2472 -21.0272 TIMING: 342920 CPU: 1038.95, 0.00287449/step Wall: 1038.95, 0.00287449/step, 0.125424 hours remaining, 207.605469 MB of memory in use. ENERGY: 342920 745.9123 2077.9913 1979.6014 121.0259 -205501.1830 17560.1823 115.4534 0.0000 34257.4647 -148643.5517 299.1790 -182901.0164 -148556.8055 300.2579 -244.4431 -215.5895 558969.6202 -7.3730 -7.2732 PRESSURE: 342960 177.099 -67.2084 -2.97538 -138.82 -73.8833 -62.4647 -167.593 -176.573 304.589 GPRESSURE: 342960 190.124 -22.2385 177.237 -69.8572 -49.7794 -41.8656 -119.627 -127.021 359.897 PRESSAVG: 342960 87.1852 57.628 97.0443 -43.6563 -73.7128 -10.8524 -60.9714 -96.9779 19.2342 GPRESSAVG: 342960 80.2282 58.3725 95.4734 -40.3792 -71.1635 -10.3514 -56.5723 -89.0782 24.1401 TIMING: 342960 CPU: 1039.07, 0.00295339/step Wall: 1039.07, 0.00295339/step, 0.128833 hours remaining, 207.605469 MB of memory in use. ENERGY: 342960 691.0473 2113.6121 1980.7222 107.3354 -205904.1637 17878.9980 110.7288 0.0000 34370.5958 -148651.1241 300.1670 -183021.7199 -148555.6854 300.3044 135.9351 166.7473 557960.3866 10.9022 11.0683 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 343000 WRITING COORDINATES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 343000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 343000 209.257 72.3993 359.126 39.817 -84.1054 118.059 182.086 10.0547 260.921 GPRESSURE: 343000 230.284 40.1514 350.529 55.8813 -32.1323 95.8344 99.6002 13.3808 281.821 PRESSAVG: 343000 22.4727 79.3594 183.821 22.4719 -68.9858 150.742 -3.83266 27.136 72.8108 GPRESSAVG: 343000 27.1627 64.8804 175.081 30.2388 -70.2998 157.378 -4.38503 15.8732 68.4699 TIMING: 343000 CPU: 1039.24, 0.00446042/step Wall: 1039.24, 0.00446042/step, 0.194524 hours remaining, 207.605469 MB of memory in use. ENERGY: 343000 749.4149 2041.1110 1968.1035 115.7681 -206509.6998 18188.6156 115.3370 0.0000 34662.6047 -148668.7450 302.7171 -183331.3497 -148568.9892 300.3515 128.6908 159.9911 557626.4333 8.7659 8.4443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 343000 PRESSURE: 343040 107.467 -23.1199 255.337 -31.5902 68.4439 115.829 206.178 52.8209 158.127 GPRESSURE: 343040 111.588 -45.8215 183.755 0.711233 108.296 235.988 287.02 0.318735 212.259 PRESSAVG: 343040 44.4675 -68.1363 109.657 -86.6662 -109.105 30.8822 -7.08103 -45.9225 47.3891 GPRESSAVG: 343040 43.9267 -57.5902 112.078 -101.212 -111.509 29.293 -12.5935 -39.2345 50.4286 TIMING: 343040 CPU: 1039.36, 0.00291787/step Wall: 1039.36, 0.00291787/step, 0.127219 hours remaining, 207.605469 MB of memory in use. ENERGY: 343040 728.5875 2003.2939 1991.9007 115.8447 -206099.9091 18071.7676 109.2808 0.0000 34376.4318 -148702.8022 300.2179 -183079.2339 -148602.9222 300.0831 111.3459 144.0477 558369.1909 -5.7496 -5.7177 PRESSURE: 343080 -84.8054 -103.439 -44.6709 -81.4778 45.7568 42.1116 80.4806 -27.0698 112.297 GPRESSURE: 343080 -34.5025 -127.211 -73.6038 -57.6873 53.8851 66.9687 166.598 -11.4723 152.628 PRESSAVG: 343080 -67.4559 40.0757 -34.0486 50.9489 -2.77921 81.6024 16.3071 22.1765 154.31 GPRESSAVG: 343080 -62.6525 36.0909 -25.4931 65.851 -1.35427 83.7169 9.79612 14.0799 147.703 TIMING: 343080 CPU: 1039.48, 0.00290102/step Wall: 1039.48, 0.00290102/step, 0.126452 hours remaining, 207.605469 MB of memory in use. ENERGY: 343080 742.5767 2062.0407 1971.0801 118.6400 -205863.3569 17939.8795 114.8429 0.0000 34221.5367 -148692.7602 298.8652 -182914.2969 -148602.1117 300.4820 24.4161 57.3368 558402.5386 28.0250 27.8987 PRESSURE: 343120 -257.601 -72.4511 -2.56334 -5.69786 -26.3445 185.72 155.475 136.609 -116.884 GPRESSURE: 343120 -200.691 -83.5368 -12.4993 27.5988 -55.8693 135.591 138.428 203.574 -53.7801 PRESSAVG: 343120 -41.5385 -49.1843 -59.1933 -12.4265 91.2385 114.427 87.3342 34.5619 -145.172 GPRESSAVG: 343120 -46.0074 -48.2731 -58.0333 -23.1452 94.5807 100.878 79.3182 36.5305 -143.482 TIMING: 343120 CPU: 1039.59, 0.00293371/step Wall: 1039.59, 0.00293371/step, 0.127845 hours remaining, 207.605469 MB of memory in use. ENERGY: 343120 741.5449 2134.5590 1965.6378 116.1467 -205832.1967 17694.4866 125.3220 0.0000 34332.4826 -148722.0172 299.8341 -183054.4998 -148626.7063 300.4457 -133.6097 -103.4468 558141.7600 -31.8242 -31.6361 PRESSURE: 343160 227.521 -61.2762 -160.891 -9.76028 -46.9532 -81.0366 -46.3781 -38.521 54.5507 GPRESSURE: 343160 310.106 -65.4827 -151.026 29.0909 -64.7087 -44.7998 -37.2597 -90.6403 90.3736 PRESSAVG: 343160 1.36111 -52.5889 -168.109 16.3262 -61.2355 23.162 -23.6181 46.5467 -81.9586 GPRESSAVG: 343160 1.71076 -63.5586 -174.093 25.5178 -61.7662 29.8957 -10.6276 44.2924 -80.3585 TIMING: 343160 CPU: 1039.71, 0.0029242/step Wall: 1039.71, 0.0029242/step, 0.127398 hours remaining, 207.605469 MB of memory in use. ENERGY: 343160 722.8011 2038.7597 1985.6071 121.7527 -206221.1150 17974.6560 120.8518 0.0000 34501.6068 -148755.0800 301.3111 -183256.6868 -148652.0908 300.3453 78.3727 111.9236 556929.8879 -47.2777 -46.8046 PRESSURE: 343200 316.291 -40.88 6.73883 29.7895 166.609 -9.67327 50.662 15.8777 101.562 GPRESSURE: 343200 316.941 -72.2541 -31.0187 103.483 203.82 0.930004 127.195 91.0118 161.024 PRESSAVG: 343200 93.9253 -84.555 -39.2434 -23.0148 -38.0407 20.5369 30.6484 45.2982 -8.5254 GPRESSAVG: 343200 95.0293 -75.1372 -48.6209 -31.8316 -40.8275 34.3052 31.8092 44.935 -7.4721 TIMING: 343200 CPU: 1039.83, 0.00287719/step Wall: 1039.83, 0.00287719/step, 0.125318 hours remaining, 207.605469 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: 343200 736.1469 2093.9740 1997.4430 128.9824 -206146.5957 17938.6947 112.3032 0.0000 34368.8458 -148770.2056 300.1517 -183139.0514 -148676.0842 299.8646 194.8204 227.2615 556506.8092 15.7864 15.5766 PRESSURE: 343240 277.902 -31.8347 -66.3302 -1.6292 11.7381 56.9292 -80.1371 34.1988 -16.5454 GPRESSURE: 343240 305.689 -92.2589 -38.7454 53.2686 54.5949 87.2871 -74.1201 25.5714 6.86648 PRESSAVG: 343240 52.4779 -28.9973 76.5861 24.3663 59.0908 -31.3835 85.6402 -31.4462 -84.7766 GPRESSAVG: 343240 48.735 -32.972 77.4366 25.0567 65.1072 -29.5197 91.8233 -29.072 -86.3668 TIMING: 343240 CPU: 1039.94, 0.00292619/step Wall: 1039.94, 0.00292618/step, 0.127419 hours remaining, 207.605469 MB of memory in use. ENERGY: 343240 757.0110 2107.3757 1986.2335 106.8265 -206191.7039 18061.1833 111.7299 0.0000 34273.3256 -148788.0183 299.3175 -183061.3439 -148690.4324 299.9471 91.0316 122.3835 557292.7321 8.9307 9.1585 PRESSURE: 343280 -191.912 74.0931 84.8613 71.8354 -227.374 -17.4341 82.4528 -1.24186 123.96 GPRESSURE: 343280 -235.103 114.349 130.915 -53.7045 -128.836 10.2986 120.512 -18.0825 154.094 PRESSAVG: 343280 -2.53592 -11.6061 -54.8804 -4.65789 -72.0166 34.6326 -49.5067 25.7924 38.2266 GPRESSAVG: 343280 -4.09384 -6.83357 -53.0062 -4.59648 -71.7275 14.7746 -52.0175 25.6374 38.9419 TIMING: 343280 CPU: 1040.06, 0.00289692/step Wall: 1040.06, 0.00289692/step, 0.126113 hours remaining, 207.605469 MB of memory in use. ENERGY: 343280 719.5563 2111.6818 1987.9833 113.6577 -205735.6469 17589.9418 109.0988 0.0000 34322.1670 -148781.5602 299.7440 -183103.7272 -148679.7792 300.1129 -98.4419 -69.9481 558255.4584 -12.1086 -12.2931 PRESSURE: 343320 -108.359 83.4059 -184.68 36.3636 11.8566 54.3058 -235.796 -2.01489 99.8372 GPRESSURE: 343320 -58.465 19.7753 -42.2919 51.5028 50.5775 30.449 -249.205 122.508 115.166 PRESSAVG: 343320 -101.781 -43.2147 46.9588 -75.7073 68.6233 77.9762 9.93486 76.7263 54.4446 GPRESSAVG: 343320 -101.75 -53.498 51.0288 -68.8574 70.0406 74.4643 1.68261 77.1056 53.8442 TIMING: 343320 CPU: 1040.18, 0.00290846/step Wall: 1040.18, 0.00290846/step, 0.126583 hours remaining, 207.605469 MB of memory in use. ENERGY: 343320 714.8776 2131.5243 1979.7965 126.3510 -206169.9490 17832.9775 116.4981 0.0000 34428.2072 -148839.7168 300.6701 -183267.9240 -148746.4798 300.7413 1.1115 35.7596 557725.3573 7.0956 7.3782 PRESSURE: 343360 309.729 -7.95903 -15.0416 -30.1058 200.045 -132.101 -106.347 -253.771 204.914 GPRESSURE: 343360 316.155 2.94152 6.81667 -77.1026 292.697 -157.157 -125.052 -228.677 204.093 PRESSAVG: 343360 -30.8179 45.0946 -11.5786 -0.165491 -48.0528 9.00685 -80.5208 -80.9226 36.7917 GPRESSAVG: 343360 -21.0334 64.2075 -13.9842 -12.7305 -53.8107 13.7326 -71.5267 -77.0088 33.4711 TIMING: 343360 CPU: 1040.29, 0.00292821/step Wall: 1040.29, 0.00292821/step, 0.12741 hours remaining, 207.605469 MB of memory in use. ENERGY: 343360 715.3033 2056.3380 1967.0149 118.1690 -206402.7296 18332.3457 121.8850 0.0000 34184.4833 -148907.1904 298.5416 -183091.6737 -148819.1984 298.7141 238.2297 270.9816 556724.8655 -14.0263 -13.7910 PRESSURE: 343400 -98.0959 9.07711 117.604 59.1637 -24.7833 47.4325 33.7853 42.0829 -69.2048 GPRESSURE: 343400 -42.1084 -13.3827 123.241 72.3865 -68.7114 101.739 32.4801 41.4376 30.1691 PRESSAVG: 343400 47.3577 -49.848 124.794 -23.9762 -38.1382 111.984 44.6687 30.7702 119.017 GPRESSAVG: 343400 42.3695 -61.0845 121.071 -13.5176 -35.2002 116.39 38.8863 18.2856 120.47 TIMING: 343400 CPU: 1040.41, 0.00294241/step Wall: 1040.41, 0.00294241/step, 0.127995 hours remaining, 207.605469 MB of memory in use. ENERGY: 343400 726.0157 2080.8070 1990.7531 119.3260 -206136.5061 17812.8659 117.5631 0.0000 34419.5180 -148869.6574 300.5942 -183289.1754 -148763.6797 300.1918 -64.0280 -26.8836 556928.9588 42.7456 42.5465 PRESSURE: 343440 71.2493 57.289 -23.014 65.271 47.8075 -48.3871 -89.9874 21.262 264.789 GPRESSURE: 343440 77.2067 104.548 41.483 -33.9465 98.7967 -143.954 -87.322 58.9115 304.778 PRESSAVG: 343440 -56.1539 11.4054 28.8235 40.8459 24.9502 -149.166 -48.3776 -103.009 238.487 GPRESSAVG: 343440 -51.7068 28.0434 30.1448 32.4918 20.5755 -153.61 -38.487 -86.5399 238.059 TIMING: 343440 CPU: 1040.53, 0.00291745/step Wall: 1040.53, 0.00291745/step, 0.126877 hours remaining, 207.605469 MB of memory in use. ENERGY: 343440 744.7176 2082.0744 1962.0918 118.2838 -206188.0471 17999.5096 115.9869 0.0000 34365.2456 -148800.1374 300.1202 -183165.3830 -148704.1174 300.0435 127.9484 160.2604 556376.8414 69.0943 68.9758 PRESSURE: 343480 -48.0191 -82.8866 -16.9984 -93.9493 145.709 -154.147 4.33795 -116.689 -183.625 GPRESSURE: 343480 26.216 -121.985 -33.8027 -50.1621 134.228 -120.591 -44.3207 -85.1659 -153.356 PRESSAVG: 343480 -33.4568 81.9998 99.7137 79.5293 55.1768 -113.729 74.3565 -40.216 -151.618 GPRESSAVG: 343480 -35.3129 70.4325 97.2351 82.0152 57.9671 -113.398 70.8748 -49.6142 -153.616 TIMING: 343480 CPU: 1040.64, 0.00293329/step Wall: 1040.64, 0.00293329/step, 0.127533 hours remaining, 207.605469 MB of memory in use. ENERGY: 343480 746.3997 2100.8403 1992.8282 117.0399 -205814.4571 17772.0163 118.3718 0.0000 34248.2362 -148718.7247 299.0984 -182966.9609 -148624.7569 299.5607 -28.6448 2.3629 557083.8941 -43.2994 -43.6539 PRESSURE: 343520 60.7487 154.383 27.0254 73.5125 206.69 -152.945 37.7188 -137.244 -467.231 GPRESSURE: 343520 118.257 80.4873 -81.1148 157.595 200.189 -129.508 51.1047 -175.15 -415.178 PRESSAVG: 343520 54.0437 -49.8798 -16.4071 -94.0346 35.8533 -117.042 8.778 -104.223 -103.046 GPRESSAVG: 343520 54.7937 -45.5459 -12.0271 -96.2615 29.3815 -116.96 3.73781 -99.5969 -96.8851 TIMING: 343520 CPU: 1040.76, 0.00295114/step Wall: 1040.76, 0.00295114/step, 0.128276 hours remaining, 207.605469 MB of memory in use. ENERGY: 343520 754.2073 2057.1912 1972.2457 130.1391 -205798.5033 17722.3505 112.4876 0.0000 34444.7096 -148605.1721 300.8142 -183049.8818 -148506.5049 299.4999 -66.5974 -32.2440 557599.5440 -4.3831 -4.2367 PRESSURE: 343560 -116.762 91.8507 192.888 25.3069 -35.9774 -186.574 160.951 -63.8018 -6.99973 GPRESSURE: 343560 -42.4561 11.5482 176.252 178.881 -13.6837 -243.007 171.132 -23.3792 -9.20725 PRESSAVG: 343560 -102.32 117.114 33.3521 36.2598 106.434 -215.031 19.358 -142.06 -125.191 GPRESSAVG: 343560 -104.301 115.502 36.0325 45.3645 107.875 -202.853 11.2731 -155.517 -125.602 TIMING: 343560 CPU: 1040.88, 0.00289896/step Wall: 1040.88, 0.00289896/step, 0.125976 hours remaining, 207.605469 MB of memory in use. ENERGY: 343560 752.2696 2080.1998 2002.1867 115.4280 -205684.3183 17660.0196 115.4494 0.0000 34306.3673 -148652.3978 299.6060 -182958.7651 -148547.7524 298.9472 -53.2465 -21.7824 556923.9913 -40.3592 -40.6760 PRESSURE: 343600 -76.1448 -33.6138 -295.593 -5.2564 287.384 -132.815 -272 33.0653 -112.979 GPRESSURE: 343600 25.781 -133.541 -275.648 -47.829 301.996 -61.2281 -350.367 -98.9228 -131.349 PRESSAVG: 343600 -39.264 -50.8407 -137.85 -74.5327 111.71 -144.506 -153.064 -2.733 -48.9351 GPRESSAVG: 343600 -40.14 -50.2056 -133.442 -83.4027 112.288 -150.803 -149.664 3.01612 -49.9528 TIMING: 343600 CPU: 1041, 0.00291835/step Wall: 1041, 0.00291835/step, 0.126786 hours remaining, 207.605469 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: 343600 710.8857 2051.0201 1976.4939 115.8399 -205462.6312 17600.9695 124.5936 0.0000 34173.4847 -148709.3437 298.4455 -182882.8284 -148615.3801 299.4753 32.7534 65.4761 556436.6972 7.8369 7.3986 PRESSURE: 343640 -277.2 -103.979 -6.51316 -98.1026 174.309 -260.878 50.5707 -164.8 -129.563 GPRESSURE: 343640 -247.753 14.7354 41.1357 -116.024 228.988 -235.526 46.1391 -161.35 -121.895 PRESSAVG: 343640 -52.2049 -30.8323 -165.867 -9.64863 131.364 -104.527 -115.337 27.9777 -106.963 GPRESSAVG: 343640 -57.0452 -41.0668 -161.758 -6.93313 135.874 -98.8084 -115.457 32.1185 -108.158 TIMING: 343640 CPU: 1041.11, 0.00291847/step Wall: 1041.11, 0.00291847/step, 0.126759 hours remaining, 207.605469 MB of memory in use. ENERGY: 343640 706.3909 2112.9219 1979.8946 116.4717 -205763.2419 17666.8283 117.4345 0.0000 34354.1892 -148709.1108 300.0237 -183063.3000 -148614.6927 299.7525 -77.4846 -46.8869 556323.5715 -9.2681 -9.7764 PRESSURE: 343680 17.5228 -77.9576 -103.742 -56.8554 -407.97 183.767 1.70049 287.514 -311.522 GPRESSURE: 343680 -50.7646 -120.314 -56.4365 4.02744 -297.71 142.361 30.0694 278.422 -256.932 PRESSAVG: 343680 4.39347 34.2842 -25.3213 48.659 20.8552 -169.986 55.802 -84.228 -130.671 GPRESSAVG: 343680 5.0599 33.7977 -31.8855 52.973 17.0069 -171.948 54.6943 -95.3438 -128.213 TIMING: 343680 CPU: 1041.23, 0.00289406/step Wall: 1041.23, 0.00289406/step, 0.125666 hours remaining, 207.605469 MB of memory in use. ENERGY: 343680 718.0017 2075.4046 1980.6491 128.4803 -205555.5929 17570.4679 108.1555 0.0000 34142.3067 -148832.1271 298.1733 -182974.4338 -148737.3700 299.8389 -233.9896 -201.8024 557563.3443 -35.1407 -35.3819 PRESSURE: 343720 -72.6378 -38.6189 -60.458 -52.6551 -289.212 -68.7652 50.2954 -28.9281 -153.864 GPRESSURE: 343720 -64.606 -93.4631 -90.5857 12.5033 -220.335 -47.4049 12.6106 19.9602 -128.107 PRESSAVG: 343720 189.295 -58.9599 -100.938 -54.4184 -106.696 23.4959 3.95953 104.554 26.5695 GPRESSAVG: 343720 192.154 -55.7278 -108.377 -54.4981 -103.002 27.4637 9.9226 112.949 18.9161 TIMING: 343720 CPU: 1041.34, 0.00290927/step Wall: 1041.34, 0.00290926/step, 0.126294 hours remaining, 207.605469 MB of memory in use. ENERGY: 343720 748.4321 2012.4075 2006.3788 128.6720 -205650.7196 17566.9361 109.4309 0.0000 34242.6229 -148835.8392 299.0493 -183078.4621 -148730.4608 299.0609 -171.9045 -137.6827 556761.4081 36.3895 36.0227 PRESSURE: 343760 106.298 84.8056 -27.3515 10.1105 -78.43 49.9759 26.2328 88.2918 -53.3534 GPRESSURE: 343760 84.4809 100.822 -51.14 -26.5583 -35.7378 -7.75025 186.241 146.471 18.2535 PRESSAVG: 343760 54.9643 11.4555 12.2738 -35.6902 10.8982 125.905 105.865 160.627 27.6667 GPRESSAVG: 343760 53.21 20.1758 17.8923 -42.5897 5.54491 109.577 99.751 157.444 33.9782 TIMING: 343760 CPU: 1041.46, 0.0028786/step Wall: 1041.46, 0.0028786/step, 0.124931 hours remaining, 207.605469 MB of memory in use. ENERGY: 343760 744.3752 2058.6858 1997.1279 110.6535 -205764.5863 17724.7966 113.2225 0.0000 34203.7850 -148811.9399 298.7102 -183015.7249 -148717.3272 299.0581 -8.4952 22.3322 556520.1225 31.1764 30.9110 PRESSURE: 343800 86.0051 -30.6809 -183.211 -123.169 -363.679 -99.8846 -141.981 27.4609 -89.5993 GPRESSURE: 343800 152.538 -94.523 -175.028 -81.4765 -326.306 -53.7354 -162.823 -131.227 -93.4585 PRESSAVG: 343800 78.6749 -49.8359 31.5633 -140.353 -245.005 -27.0622 78.9312 67.1423 72.4157 GPRESSAVG: 343800 75.8037 -56.2861 29.3725 -132.427 -241.325 -21.1981 77.4336 62.1887 70.6133 TIMING: 343800 CPU: 1041.57, 0.00288279/step Wall: 1041.57, 0.00288279/step, 0.125081 hours remaining, 207.605469 MB of memory in use. ENERGY: 343800 757.2977 2077.6612 1966.8042 122.7180 -205813.3124 17601.4744 112.0609 0.0000 34347.1715 -148828.1245 299.9624 -183175.2960 -148729.5704 299.4890 -122.4246 -89.0756 556645.8556 -31.3048 -31.6360 PRESSURE: 343840 -164.149 -32.7375 252.323 -128.85 86.7133 -210.477 189.054 -39.3712 57.9826 GPRESSURE: 343840 -143.652 54.8112 337.309 -104.657 120.189 -275.717 227.106 -3.24008 108.582 PRESSAVG: 343840 32.8868 -45.4527 33.5189 -137.487 -68.4574 -78.8748 19.3067 58.7986 130.186 GPRESSAVG: 343840 34.2619 -41.7227 38.009 -137.274 -77.5798 -88.7365 21.3575 77.2686 138.911 TIMING: 343840 CPU: 1041.69, 0.00289822/step Wall: 1041.69, 0.00289822/step, 0.125718 hours remaining, 207.605469 MB of memory in use. ENERGY: 343840 745.6334 2089.3746 1980.2382 118.4713 -206153.1611 18037.0887 118.1785 0.0000 34114.4083 -148949.7681 297.9296 -183064.1764 -148859.6733 298.7663 -6.4843 28.3732 557391.2128 31.5384 31.8642 PRESSURE: 343880 200.629 192.535 132.97 178.49 -46.7786 31.9471 -2.04899 147.088 -114.883 GPRESSURE: 343880 262.3 252.277 128.323 103.864 -53.6186 29.2139 60.2791 175.566 -74.2742 PRESSAVG: 343880 -4.73907 119.075 140.95 58.1508 96.5074 -85.821 41.9083 69.7017 -15.9832 GPRESSAVG: 343880 -4.05089 117.372 137.674 54.881 100.808 -77.2779 47.5183 67.4916 -21.0342 TIMING: 343880 CPU: 1041.81, 0.00292129/step Wall: 1041.81, 0.00292129/step, 0.126687 hours remaining, 207.605469 MB of memory in use. ENERGY: 343880 719.1287 2171.8261 1964.7625 110.5674 -206361.1380 17973.6517 114.4696 0.0000 34249.7056 -149057.0263 299.1112 -183306.7319 -148955.3394 298.5711 12.9891 44.8025 557151.1205 25.2617 25.2408 PRESSURE: 343920 -42.527 21.5085 175.902 87.6387 103.518 -58.6086 56.9361 -68.524 347.44 GPRESSURE: 343920 -12.7784 24.9208 229.812 111.307 125.613 48.583 50.3725 -82.6259 388.446 PRESSAVG: 343920 29.8297 68.8601 262.644 104.171 -136.414 82.9126 113.753 124.484 112.64 GPRESSAVG: 343920 34.6597 65.7889 258.468 105.216 -134.715 80.9429 109.095 111.82 105.93 TIMING: 343920 CPU: 1041.92, 0.00289982/step Wall: 1041.92, 0.00289982/step, 0.125723 hours remaining, 207.605469 MB of memory in use. ENERGY: 343920 720.2778 2068.7394 1966.9990 115.1202 -206366.2693 18077.3561 120.6131 0.0000 34311.6054 -148985.5584 299.6518 -183297.1637 -148882.0469 298.9846 136.1435 167.0932 556121.4441 2.0185 1.9583 PRESSURE: 343960 152.938 -59.8211 96.9951 2.73266 228.049 36.1883 21.5484 110.589 198.758 GPRESSURE: 343960 161.426 -130.689 91.5191 1.20431 282.804 138.37 -7.10461 -10.2115 236.075 PRESSAVG: 343960 -28.0257 -46.7073 44.6515 23.9125 -32.0071 36.4654 -47.0731 48.5408 137.903 GPRESSAVG: 343960 -38.9622 -39.8044 48.6693 19.7698 -28.402 44.0027 -41.9286 55.492 144.783 TIMING: 343960 CPU: 1042.04, 0.00292657/step Wall: 1042.04, 0.00292657/step, 0.126851 hours remaining, 207.605469 MB of memory in use. ENERGY: 343960 773.4729 2041.4892 1972.0943 109.0476 -206221.2516 18021.6189 107.7424 0.0000 34132.7664 -149063.0199 298.0899 -183195.7863 -148965.6016 299.0236 193.2481 226.7684 555605.1007 25.9568 25.8061 PRESSURE: 344000 244.54 -110.579 -143.347 -50.1302 26.3832 10.4425 -102.094 153.851 11.181 GPRESSURE: 344000 238.998 -121.622 -162.039 -46.7863 66.2287 46.9166 -51.4539 124.504 74.2912 PRESSAVG: 344000 103.195 -57.5324 -54.2011 2.30637 37.0503 -93.366 -68.2629 27.9418 -120.381 GPRESSAVG: 344000 101.377 -65.0129 -52.3257 4.77992 33.655 -101.638 -69.709 31.0029 -114.926 TIMING: 344000 CPU: 1042.16, 0.00291359/step Wall: 1042.16, 0.00291359/step, 0.126256 hours remaining, 207.605469 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: 344000 726.7308 2071.7393 1977.3881 112.4355 -206049.0553 17780.7511 111.5755 0.0000 34210.7823 -149057.6526 298.7713 -183268.4349 -148967.9951 298.9047 94.0347 126.5059 555262.0754 6.6214 6.7021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 344000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 344000 WRITING COORDINATES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 344000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 344040 190.999 -54.8363 -260.833 -64.8457 -19.4482 -191.466 -123.295 -74.7182 34.9477 GPRESSURE: 344040 176.717 -54.0746 -221.112 -85.7516 -9.60154 -194.696 -135.531 -124.315 143.06 PRESSAVG: 344040 21.2094 -30.1477 -65.2754 -13.1389 9.40566 -45.7406 35.6174 70.6498 7.41731 GPRESSAVG: 344040 30.326 -29.9608 -70.935 -18.0288 6.24976 -43.4094 33.9544 59.3001 2.38803 TIMING: 344040 CPU: 1042.32, 0.00398707/step Wall: 1042.32, 0.00398707/step, 0.172729 hours remaining, 207.605469 MB of memory in use. ENERGY: 344040 713.4003 2069.0522 1967.1407 118.3692 -206161.3373 17845.6307 115.5431 0.0000 34281.1111 -149051.0900 299.3855 -183332.2011 -148953.0026 298.1981 68.8330 103.3918 555743.5586 12.6775 12.9879 PRESSURE: 344080 -132.466 -2.17943 -120.237 -86.2185 223.591 -31.6242 52.4598 109.385 -205.846 GPRESSURE: 344080 -141.014 37.4806 -87.0261 -235.159 286.41 -7.19067 139.795 68.8582 -167.277 PRESSAVG: 344080 56.6568 -25.7849 -143.467 -65.3401 -11.8727 -184.346 22.9724 -45.3523 -110.122 GPRESSAVG: 344080 52.5413 -21.0495 -130.01 -66.2082 -8.83415 -184.155 16.4327 -40.7684 -109.224 TIMING: 344080 CPU: 1042.43, 0.00290531/step Wall: 1042.43, 0.00290531/step, 0.125832 hours remaining, 207.605469 MB of memory in use. ENERGY: 344080 723.3711 2099.6160 1957.5810 111.2488 -206160.2092 17798.9181 113.6094 0.0000 34332.9085 -149022.9563 299.8378 -183355.8648 -148929.2433 298.6356 -38.2401 -7.2936 555423.0262 -21.7793 -21.8388 PRESSURE: 344120 -241.229 -62.593 -38.8705 -209.708 16.6008 49.6654 94.2883 173.764 -262.299 GPRESSURE: 344120 -226.994 11.8895 -140.162 -249.047 70.219 43.5157 41.0117 108.674 -226.722 PRESSAVG: 344120 21.122 49.8014 -175.253 -89.0406 104.052 22.5822 -17.7197 167.014 -69.7825 GPRESSAVG: 344120 28.2223 44.7569 -193.96 -83.2727 102.152 25.0045 -6.80711 161.653 -76.0736 TIMING: 344120 CPU: 1042.55, 0.00291816/step Wall: 1042.55, 0.00291816/step, 0.126356 hours remaining, 207.605469 MB of memory in use. ENERGY: 344120 769.1805 2065.7081 1976.4110 117.6267 -205952.1518 17696.4262 114.1738 0.0000 34274.6546 -148937.9711 299.3291 -183212.6257 -148839.3785 299.2688 -162.3092 -127.8325 556506.5255 18.4637 18.1003 PRESSURE: 344160 61.2697 79.3314 1.46277 -5.9907 -4.83078 -24.0068 -38.3604 31.425 -149.495 GPRESSURE: 344160 139.666 86.4696 12.5455 -52.5719 -1.66927 -16.4156 -2.61664 50.8874 -131.147 PRESSAVG: 344160 -101.02 32.4732 38.8231 -88.0284 139.184 -17.2199 89.1842 78.2973 -103.308 GPRESSAVG: 344160 -102.944 43.7568 48.4163 -87.2939 141.55 -24.2916 82.107 87.5035 -103.689 TIMING: 344160 CPU: 1042.66, 0.00287736/step Wall: 1042.66, 0.00287736/step, 0.124558 hours remaining, 207.605469 MB of memory in use. ENERGY: 344160 731.9934 2071.8987 1973.2568 114.6587 -206152.2796 17908.1072 110.8387 0.0000 34330.3216 -148911.2044 299.8152 -183241.5261 -148816.7544 300.3321 -31.0185 2.2834 556791.3714 -21.7147 -21.6942 PRESSURE: 344200 77.3432 -62.2294 334.598 -67.7955 105.963 216.078 208.643 223.812 -141.782 GPRESSURE: 344200 110.556 22.5918 365.664 -78.344 135.493 182.193 103.969 138.928 -111.615 PRESSAVG: 344200 10.6925 49.5433 149.249 0.381265 46.5386 60.9794 55.1617 89.9369 -107.992 GPRESSAVG: 344200 9.55349 43.4698 151.951 6.82529 45.3245 67.9681 46.9285 85.1009 -105.456 TIMING: 344200 CPU: 1042.78, 0.00287774/step Wall: 1042.78, 0.00287774/step, 0.124542 hours remaining, 207.605469 MB of memory in use. ENERGY: 344200 681.1881 2042.9023 1987.2755 105.3487 -206194.6643 17841.9839 118.6624 0.0000 34464.7111 -148952.5923 300.9889 -183417.3034 -148852.6902 299.2433 13.8415 44.8114 555940.3163 -16.9203 -16.8594 PRESSURE: 344240 -11.217 -9.80799 96.2473 78.7183 39.5516 14.4813 -22.6063 -94.9478 -147.558 GPRESSURE: 344240 -25.3624 6.21377 53.8269 87.8372 116.397 14.2838 -26.1306 -46.2546 -108.551 PRESSAVG: 344240 24.702 -16.4263 167.583 32.5735 102.855 197.692 26.7469 158.95 -65.9515 GPRESSAVG: 344240 17.3445 -18.3827 167.69 34.642 111.358 201.121 31.6249 156.489 -67.3762 TIMING: 344240 CPU: 1042.9, 0.00291717/step Wall: 1042.9, 0.00291717/step, 0.126216 hours remaining, 207.671875 MB of memory in use. ENERGY: 344240 779.2244 2024.7102 1987.3578 111.2077 -206022.1733 17775.7043 116.1618 0.0000 34281.0265 -148946.7808 299.3847 -183227.8073 -148850.7602 300.0330 -39.7410 -5.8388 555703.1281 20.5351 20.4421 PRESSURE: 344280 64.119 -227.205 106.682 -98.5087 13.0088 163.84 130.147 -28.87 -281.613 GPRESSURE: 344280 164.446 -187.392 100.46 -73.9572 11.1373 211.22 169.933 -54.4075 -276.715 PRESSAVG: 344280 -76.022 -109.33 122.324 7.6888 9.85499 77.6706 86.5535 -93.1755 -56.2017 GPRESSAVG: 344280 -66.6165 -109.453 110.776 9.43696 -0.76884 68.4995 92.3785 -79.8829 -55.0536 TIMING: 344280 CPU: 1043.01, 0.00292657/step Wall: 1043.01, 0.00292657/step, 0.12659 hours remaining, 207.671875 MB of memory in use. ENERGY: 344280 751.2827 2042.6230 1955.2486 101.1717 -205911.5513 17697.9485 108.8757 0.0000 34311.1495 -148943.2515 299.6478 -183254.4010 -148845.6484 299.8343 -68.1616 -33.7107 556203.3360 -40.7896 -40.8130 LDB: ============= START OF LOAD BALANCING ============== 1046.42 LDB: ============== END OF LOAD BALANCING =============== 1046.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1046.42 PRESSURE: 344320 -20.0805 49.5631 -17.5897 131.315 -78.5242 -5.93529 -26.35 -135.046 -100.007 GPRESSURE: 344320 -19.9807 46.3773 10.5404 33.6434 -0.637468 11.1457 -22.7235 -162.327 -69.5855 PRESSAVG: 344320 103.751 -105.659 28.3301 7.86317 -74.7583 65.2172 37.7425 -109.316 2.19937 GPRESSAVG: 344320 98.5669 -110.419 39.9593 -9.79105 -69.4697 63.8651 39.7333 -118.541 3.10367 TIMING: 344320 CPU: 1043.13, 0.00295423/step Wall: 1043.13, 0.00295423/step, 0.127754 hours remaining, 205.621094 MB of memory in use. ENERGY: 344320 704.5922 2040.6237 1980.7589 114.6024 -205960.4534 17745.8441 113.2514 0.0000 34304.3383 -148956.4423 299.5883 -183260.7805 -148860.9452 298.8663 -66.2039 -30.0679 556455.8502 10.3974 10.7336 PRESSURE: 344360 -222.973 -57.9265 132.219 -94.8435 124.917 23.7286 27.803 2.48572 16.1435 GPRESSURE: 344360 -136.699 -9.24565 92.3303 -87.4764 78.4151 13.9236 111.27 -5.14023 72.4275 PRESSAVG: 344360 -115.771 -74.8699 54.3787 -56.4897 167.065 -35.3197 1.37804 -105.669 -3.305 GPRESSAVG: 344360 -114.639 -70.612 47.8937 -52.9018 169.842 -33.243 6.43252 -97.9819 -7.74976 TIMING: 344360 CPU: 1043.25, 0.00293612/step Wall: 1043.25, 0.00293612/step, 0.126938 hours remaining, 205.621094 MB of memory in use. ENERGY: 344360 752.2651 2050.0804 1977.6918 122.9125 -206128.8379 17806.5902 117.0133 0.0000 34422.5465 -148879.7380 300.6207 -183302.2845 -148783.1897 299.2538 -27.3041 4.7144 556845.7811 15.9964 15.8178 LDB: ============= START OF LOAD BALANCING ============== 1046.72 LDB: Largest compute 4820 load 0.030039 is 25.5% of average load 0.117848 LDB: Average compute 0.001727 is 1.5% of average load 0.117848 LDB: TIME 1046.72 LOAD: AVG 0.117848 MAX 0.160259 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.621 MB LDB: TIME 1046.72 LOAD: AVG 0.117848 MAX 0.160259 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.621 MB LDB: TIME 1046.72 LOAD: AVG 0.117848 MAX 0.160259 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.621 MB LDB: ============== END OF LOAD BALANCING =============== 1046.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1046.73 PRESSURE: 344400 214.78 202.149 140.672 88.1215 301.438 278.29 27.7898 238.545 87.7441 GPRESSURE: 344400 205.844 104.763 161.764 134.834 351.69 216.164 -22.0856 211.386 121.515 PRESSAVG: 344400 -20.0669 138.91 238.452 49.2993 -35.2238 102.483 117.581 75.8397 171.736 GPRESSAVG: 344400 -23.8873 136.439 243.222 60.6645 -34.9472 112.477 104.676 64.038 175.596 TIMING: 344400 CPU: 1043.38, 0.00316828/step Wall: 1043.38, 0.00316828/step, 0.13694 hours remaining, 206.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 344400 742.9311 2073.0525 1994.1185 125.5102 -206193.7962 17981.6942 112.1544 0.0000 34251.1731 -148913.1621 299.1240 -183164.3352 -148818.1107 299.6585 201.3207 226.3497 556661.9734 38.8153 38.9205 PRESSURE: 344440 202.627 2.75741 -34.6772 -96.1306 36.6064 -136.766 -59.2696 -219.198 -62.3168 GPRESSURE: 344440 234.418 88.1449 -29.8838 -77.6765 33.081 -91.6439 -41.7187 -190.092 2.57852 PRESSAVG: 344440 -10.0475 99.3725 103.413 -15.3179 117.899 6.59075 22.6311 -63.4901 52.6272 GPRESSAVG: 344440 -6.10949 109.438 98.2487 -25.6063 108.075 3.3867 35.0103 -60.0759 59.1433 TIMING: 344440 CPU: 1043.49, 0.00291565/step Wall: 1043.49, 0.00291565/step, 0.125988 hours remaining, 207.144531 MB of memory in use. ENERGY: 344440 757.6137 2094.4409 1995.0412 108.0323 -205943.3866 17943.6107 113.7704 0.0000 34131.1847 -148799.6928 298.0761 -182930.8775 -148700.1225 299.5520 58.9721 90.0257 556854.9225 53.4931 53.7030 PRESSURE: 344480 89.274 16.366 -210.692 -74.3263 373.877 141.986 -228.333 89.3585 229.416 GPRESSURE: 344480 187.862 -4.97324 -187.321 -74.5546 372.874 -40.02 -217.765 159.29 212.511 PRESSAVG: 344480 -97.8551 92.4667 -97.8804 2.52894 -9.47869 54.3853 -96.997 -27.4501 -14.2586 GPRESSAVG: 344480 -94.364 82.5526 -92.9309 4.15464 -6.92431 49.0297 -108.162 -19.955 -20.7112 TIMING: 344480 CPU: 1043.61, 0.00291535/step Wall: 1043.61, 0.00291535/step, 0.125943 hours remaining, 207.144531 MB of memory in use. ENERGY: 344480 721.1698 2093.6464 2008.0380 111.8803 -206336.6303 18040.6679 113.5894 0.0000 34479.7162 -148767.9222 301.1199 -183247.6384 -148680.6837 299.5910 230.8557 257.7490 556733.5699 -40.5308 -40.6665 PRESSURE: 344520 65.6651 -83.3897 -88.8462 -220.183 -168.753 197.481 -109.776 244.598 -227.318 GPRESSURE: 344520 151.834 -102.062 -35.0944 -158.665 -198.9 228.159 -119.319 215.301 -179.421 PRESSAVG: 344520 -34.9815 -54.3526 42.2255 -167.833 69.8951 156.6 10.4824 145.815 -106.634 GPRESSAVG: 344520 -35.122 -53.3948 36.3071 -163.955 70.9691 156.644 14.2816 148.606 -106.497 TIMING: 344520 CPU: 1043.73, 0.00290756/step Wall: 1043.73, 0.00290756/step, 0.125574 hours remaining, 207.144531 MB of memory in use. ENERGY: 344520 756.6378 2030.9098 1982.4278 111.7668 -205858.6211 17675.1854 112.2065 0.0000 34491.4098 -148698.0773 301.2221 -183189.4871 -148603.2781 300.8597 -110.1352 -75.4957 557732.2492 -23.9067 -23.5499 PRESSURE: 344560 -206.832 59.6244 -103.329 -29.0542 -107.065 17.7738 -71.1042 148.196 -4.99183 GPRESSURE: 344560 -191.509 28.4416 -49.6312 -16.0509 -26.5291 62.5826 -92.6274 95.6004 -13.9947 PRESSAVG: 344560 14.9257 145.636 -77.604 26.9661 -22.7623 -24.0529 -75.418 82.1728 51.7794 GPRESSAVG: 344560 12.3277 155.425 -72.8213 20.5684 -22.9131 -19.0113 -71.0916 79.3507 54.3192 TIMING: 344560 CPU: 1043.84, 0.00294284/step Wall: 1043.84, 0.00294284/step, 0.127065 hours remaining, 207.144531 MB of memory in use. ENERGY: 344560 748.5371 2122.5984 1987.7623 110.8103 -206130.4402 17783.3951 116.6873 0.0000 34513.2879 -148747.3620 301.4131 -183260.6498 -148651.9815 300.3129 -106.2963 -77.3443 557176.3557 14.6476 14.5779 PRESSURE: 344600 -234.225 -26.1454 32.0908 -42.5035 8.00916 -53.1064 91.9328 60.5525 -189.186 GPRESSURE: 344600 -170.181 76.8478 60.9775 -83.1929 18.413 -17.4806 52.4433 44.28 -163.218 PRESSAVG: 344600 -102.855 86.1465 -10.9777 38.7027 56.0767 -118.271 47.6363 -1.74802 94.1437 GPRESSAVG: 344600 -106.174 67.3505 -18.28 49.4143 63.3637 -122.216 45.5509 -8.3302 89.0196 TIMING: 344600 CPU: 1043.96, 0.00292708/step Wall: 1043.96, 0.00292708/step, 0.126352 hours remaining, 207.144531 MB of memory in use. ENERGY: 344600 753.4019 2106.8623 1986.7346 118.3494 -205859.1360 17571.9368 107.4339 0.0000 34455.8897 -148758.5272 300.9119 -183214.4170 -148661.2428 301.5327 -138.4672 -104.9952 556867.4056 15.7886 15.4031 PRESSURE: 344640 -90.8731 -65.2076 -76.0617 -88.3677 -65.9321 -296.469 6.56355 -217.689 64.5164 GPRESSURE: 344640 -41.0874 -136.803 -66.0282 -0.407935 29.9004 -296.909 19.1674 -214.428 27.3823 PRESSAVG: 344640 -42.0409 -57.7836 -23.9465 -76.5302 87.7778 -124.905 40.2097 -25.9063 -19.1645 GPRESSAVG: 344640 -34.5958 -40.5036 -15.668 -82.3559 85.8211 -122.017 35.6247 -26.3417 -24.6443 TIMING: 344640 CPU: 1044.07, 0.00286231/step Wall: 1044.07, 0.00286231/step, 0.123525 hours remaining, 207.144531 MB of memory in use. ENERGY: 344640 715.6459 2114.3860 1988.7437 110.5008 -205864.0855 17646.3220 112.1899 0.0000 34430.9481 -148745.3493 300.6940 -183176.2974 -148641.9849 300.8061 -30.7629 5.3984 557242.8887 8.8575 8.8603 PRESSURE: 344680 184.099 -221.611 -192.472 -258.271 171.844 30.6521 -86.9777 -5.2296 -194.639 GPRESSURE: 344680 229.426 -279.011 -220.473 -232.179 152.885 70.2494 14.8957 22.3553 -117.107 PRESSAVG: 344680 -96.3909 -98.5816 -52.503 -133.012 242.173 -97.4657 37.8083 -74.299 -201.008 GPRESSAVG: 344680 -100.234 -108.08 -67.4216 -134.829 239.382 -99.5416 51.1157 -67.3324 -195.99 TIMING: 344680 CPU: 1044.19, 0.00291161/step Wall: 1044.19, 0.00291161/step, 0.12562 hours remaining, 207.144531 MB of memory in use. ENERGY: 344680 760.0716 2117.1120 1976.1633 123.5080 -206163.5433 17941.9720 119.6605 0.0000 34366.9432 -148758.1128 300.1351 -183125.0560 -148655.4057 300.8576 53.7682 88.4014 557305.4650 -18.4089 -18.9470 PRESSURE: 344720 -103.339 -78.6607 14.8122 -25.1691 117.383 34.5594 158.135 -106.334 -213.9 GPRESSURE: 344720 -44.759 -47.7362 -73.6932 25.3312 136.206 56.2118 238.678 -136.153 -196.588 PRESSAVG: 344720 38.1842 -111.106 -77.8315 -103.214 76.7183 14.633 52.9288 -80.3113 -93.457 GPRESSAVG: 344720 39.4068 -97.8324 -55.8892 -104.767 71.6557 25.0297 45.3237 -95.6681 -89.8694 TIMING: 344720 CPU: 1044.31, 0.00290507/step Wall: 1044.31, 0.00290507/step, 0.125305 hours remaining, 207.144531 MB of memory in use. ENERGY: 344720 716.2807 2183.6967 1942.3887 109.5521 -206321.5845 17885.5448 115.9277 0.0000 34593.3457 -148774.8481 302.1123 -183368.1938 -148677.6146 300.6242 -66.6184 -35.0471 557908.6152 7.1485 7.0644 PRESSURE: 344760 -117.43 -78.442 37.8625 34.5199 -48.8681 80.4528 148.581 -14.1367 -63.8939 GPRESSURE: 344760 -37.6665 -14.5637 58.8999 1.10085 -39.715 66.7479 143.171 -70.7025 -57.5221 PRESSAVG: 344760 14.948 -53.3124 21.5905 31.4151 39.1149 78.9132 152.183 -49.7685 -116.079 GPRESSAVG: 344760 16.3092 -57.8748 24.1659 29.8136 42.7813 68.8622 143.934 -41.8564 -120.578 TIMING: 344760 CPU: 1044.42, 0.00292164/step Wall: 1044.42, 0.00292164/step, 0.125987 hours remaining, 207.144531 MB of memory in use. ENERGY: 344760 700.0682 2136.1272 1956.6828 113.1028 -206012.1626 17732.1469 116.1712 0.0000 34479.5226 -148778.3409 301.1182 -183257.8635 -148670.1434 300.6063 -76.7306 -44.9679 558583.0223 -20.6721 -20.4957 PRESSURE: 344800 -96.1116 -214.143 -15.807 -125.272 -57.2564 98.6957 -30.6038 47.1469 -23.5164 GPRESSURE: 344800 -10.7814 -276.71 -24.6403 -76.1176 -77.0018 38.1047 -9.3464 71.3459 7.72856 PRESSAVG: 344800 -21.1911 -131.259 91.371 -25.0554 -55.7781 -3.73608 130.999 -66.9497 145.869 GPRESSAVG: 344800 -21.7959 -130.579 82.5926 -23.0063 -55.9899 0.687433 132.201 -67.6658 147.303 TIMING: 344800 CPU: 1044.54, 0.00292915/step Wall: 1044.54, 0.00292916/step, 0.126279 hours remaining, 207.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 344800 766.5135 2178.2370 1949.6906 117.5860 -206057.4248 17708.4844 110.6671 0.0000 34445.8385 -148780.4078 300.8241 -183226.2463 -148680.1795 300.6558 -58.9615 -26.6849 557768.9836 22.9667 23.1725 PRESSURE: 344840 -18.5177 71.4704 65.7362 111.683 119.656 -122.606 3.48793 -106.628 32.8337 GPRESSURE: 344840 14.2551 -4.92479 61.241 160.564 183.391 -163.604 -14.6889 -34.1641 30.4292 PRESSAVG: 344840 -11.339 -158.807 85.7221 -86.2998 -162.813 46.4299 51.179 36.4638 9.71114 GPRESSAVG: 344840 -10.8091 -165.918 84.7024 -91.4352 -165.226 40.0404 49.3142 37.5569 9.67361 TIMING: 344840 CPU: 1044.66, 0.00292536/step Wall: 1044.66, 0.00292536/step, 0.126083 hours remaining, 207.144531 MB of memory in use. ENERGY: 344840 729.1970 2110.8759 1982.9291 118.1879 -206068.1640 17801.7266 118.6837 0.0000 34446.8783 -148759.6854 300.8332 -183206.5637 -148666.1384 299.2486 44.6572 76.0251 558073.1766 -54.8137 -55.4537 PRESSURE: 344880 278.132 25.0577 80.0306 12.1998 189.352 -144.418 -33.5292 -82.0558 198.937 GPRESSURE: 344880 277.758 -1.59184 36.4086 13.2433 209.68 -144.618 -40.8707 -124.724 281.167 PRESSAVG: 344880 32.4978 97.0246 74.6767 102.626 49.6548 -65.0557 -14.6167 -59.0538 -28.8087 GPRESSAVG: 344880 27.1994 99.2167 74.6814 105.886 54.2373 -65.2019 -3.98105 -61.7141 -27.3899 TIMING: 344880 CPU: 1044.78, 0.00293147/step Wall: 1044.78, 0.00293147/step, 0.126314 hours remaining, 207.144531 MB of memory in use. ENERGY: 344880 747.2823 2103.1146 1960.2829 107.2476 -206196.1928 18146.0405 120.1706 0.0000 34237.1839 -148774.8704 299.0018 -183012.0543 -148685.2808 299.8213 222.1405 256.2019 558002.2222 17.7813 18.0156 PRESSURE: 344920 -277.213 83.9115 9.49299 95.6637 -113.653 -150.21 -99.6747 25.7545 101.287 GPRESSURE: 344920 -199.919 116.846 -28.0369 98.3188 -85.76 -138.678 -6.37046 -9.44248 80.0277 PRESSAVG: 344920 -93.9775 -22.8972 -25.3514 -29.0595 34.6644 -168.933 -143.171 -39.0077 130.888 GPRESSAVG: 344920 -88.2805 -18.1703 -30.2503 -28.4187 32.2329 -163.018 -148.035 -28.7149 126.399 TIMING: 344920 CPU: 1044.89, 0.00290033/step Wall: 1044.89, 0.00290033/step, 0.12494 hours remaining, 207.144531 MB of memory in use. ENERGY: 344920 772.2481 2109.2832 1982.8001 105.3858 -206007.6322 17696.0105 123.2535 0.0000 34385.9439 -148832.7070 300.3010 -183218.6510 -148730.9744 299.5143 -96.5263 -68.5503 558228.0250 23.8584 23.4505 PRESSURE: 344960 -410.711 32.3772 122.54 32.0746 311.948 -45.4991 44.391 152.995 -200.868 GPRESSURE: 344960 -406.394 26.7209 66.1209 64.0346 315.593 -133.756 202.916 140.638 -103.136 PRESSAVG: 344960 -146.774 4.47887 158.156 24.1499 165.327 -135.032 65.4144 65.2515 -12.8822 GPRESSAVG: 344960 -152.732 -4.8362 152.256 19.3133 167.72 -139.902 71.5642 55.5005 -8.4527 TIMING: 344960 CPU: 1045.01, 0.00297461/step Wall: 1045.01, 0.00297461/step, 0.128107 hours remaining, 207.144531 MB of memory in use. ENERGY: 344960 781.0506 2076.2743 1981.6388 123.7040 -205944.3720 17690.5639 131.5764 0.0000 34295.2831 -148864.2809 299.5092 -183159.5640 -148756.7671 299.8221 -99.8770 -64.6456 559110.6880 1.8902 2.1785 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 345000 -334.661 -29.463 64.451 -35.1392 -94.0638 -330.551 -29.953 -125.571 -225.626 GPRESSURE: 345000 -191.909 70.357 33.8323 -16.428 -119.562 -329.269 -92.2218 -112.954 -227.49 PRESSAVG: 345000 -46.4375 -2.55024 51.1091 -14.6267 114.899 -227.454 -33.2956 -12.0903 -152.876 GPRESSAVG: 345000 -43.5602 4.34696 53.6454 -9.07618 119.239 -225.992 -35.4168 -6.36248 -159.358 TIMING: 345000 CPU: 1045.15, 0.00338638/step Wall: 1045.15, 0.00338637/step, 0.145802 hours remaining, 207.144531 MB of memory in use. ENERGY: 345000 783.8198 2081.5161 1988.7435 112.0225 -205927.0973 17621.6461 123.8682 0.0000 34353.4288 -148862.0524 300.0170 -183215.4812 -148768.4380 300.3320 -218.1169 -179.6538 559377.5815 -28.1380 -27.8930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 PRESSURE: 345040 -216.623 180.341 54.2433 128.317 -134.988 -79.3097 -6.41978 100.811 35.7987 GPRESSURE: 345040 -239.158 226.151 137.451 66.8658 -79.7118 -94.7513 70.2859 40.9525 107.689 PRESSAVG: 345040 -18.2976 8.79145 42.3063 -20.038 -107.425 -156.935 -49.3361 25.9863 69.6388 GPRESSAVG: 345040 -18.9391 0.418026 55.0003 -20.4844 -110.983 -152.708 -51.0654 20.6758 73.6592 TIMING: 345040 CPU: 1045.27, 0.003024/step Wall: 1045.27, 0.003024/step, 0.130166 hours remaining, 207.144531 MB of memory in use. ENERGY: 345040 756.6227 2087.5758 1986.3349 108.4411 -206011.5137 17737.8985 126.3251 0.0000 34318.6441 -148889.6715 299.7133 -183208.3155 -148791.6122 299.8313 -105.2708 -70.3936 559034.7785 -18.6945 -18.7544 PRESSURE: 345080 0.255644 81.5965 -137.166 -33.4777 -13.9 -370.307 -79.1177 -260.194 -271.311 GPRESSURE: 345080 26.8714 71.7222 -135.457 17.5101 -11.915 -383.274 -191.992 -208.847 -193.328 PRESSAVG: 345080 18.087 106.383 -17.0391 25.7198 70.7648 -170.383 -19.998 -24.4377 31.3105 GPRESSAVG: 345080 18.3457 112.193 -24.1388 21.533 69.9577 -173.687 -18.311 -18.604 31.35 TIMING: 345080 CPU: 1045.39, 0.00297132/step Wall: 1045.39, 0.00297132/step, 0.127866 hours remaining, 207.144531 MB of memory in use. ENERGY: 345080 735.9927 2095.6214 1987.1934 119.6196 -205757.9601 17659.2305 121.0471 0.0000 34180.1822 -148859.0732 298.5040 -183039.2554 -148763.5669 299.9035 -94.9850 -59.4573 558436.2263 40.0541 39.8845 PRESSURE: 345120 86.5196 59.5719 -70.1582 -28.4169 259.666 -41.9904 18.4935 34.5459 18.6513 GPRESSURE: 345120 152.829 52.3539 -45.5418 -86.7874 290.502 74.9341 -27.3334 67.0716 17.9829 PRESSAVG: 345120 -86.2318 115.553 -60.4587 -1.33356 42.1779 -151.931 15.1394 -47.9572 -0.636224 GPRESSAVG: 345120 -85.7837 116.399 -55.9703 0.24366 43.566 -159.439 3.19882 -47.6558 -2.07511 TIMING: 345120 CPU: 1045.51, 0.0030205/step Wall: 1045.51, 0.0030205/step, 0.129949 hours remaining, 207.144531 MB of memory in use. ENERGY: 345120 788.0892 2117.1880 1998.4188 120.2079 -206638.6539 18214.8512 118.4119 0.0000 34460.3406 -148821.1462 300.9507 -183281.4869 -148730.7895 300.1448 121.6123 153.7713 556866.0788 -14.8967 -14.7642 PRESSURE: 345160 -48.795 -89.0091 -75.4858 -69.1527 293.225 -198.466 91.2041 -163.5 -119.778 GPRESSURE: 345160 -12.7902 -25.4385 -107.312 -108.514 316.365 -179.695 27.8378 -151.733 -76.6736 PRESSAVG: 345160 -46.6168 -43.0861 -105.969 -78.2831 184.917 -141.047 26.3813 -93.3363 -70.3307 GPRESSAVG: 345160 -42.9691 -42.6488 -106.261 -72.8769 179.639 -134.079 30.7543 -102.929 -68.5314 TIMING: 345160 CPU: 1045.63, 0.0029736/step Wall: 1045.63, 0.0029736/step, 0.127898 hours remaining, 207.144531 MB of memory in use. ENERGY: 345160 744.1388 2111.7542 1993.6068 115.1960 -206302.6206 18041.1147 122.0155 0.0000 34326.0525 -148848.7421 299.7780 -183174.7945 -148748.3262 299.9244 41.5508 75.6335 557312.5808 22.6564 22.7128 PRESSURE: 345200 -206.197 11.86 -86.7166 119.619 88.9048 8.20924 112.163 9.42666 116.816 GPRESSURE: 345200 -123.397 27.5575 -92.1396 92.5413 95.1774 22.2811 100.011 73.0889 115.245 PRESSAVG: 345200 -1.22001 -57.7848 -194.144 7.16388 66.4109 -58.2215 -3.49147 -25.525 -53.0624 GPRESSAVG: 345200 -1.98507 -54.2254 -198.932 4.40506 70.9887 -52.3366 -2.90724 -25.9236 -57.2412 TIMING: 345200 CPU: 1045.75, 0.00300966/step Wall: 1045.75, 0.00300966/step, 0.129415 hours remaining, 207.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 345200 733.8301 2092.0801 1975.3208 118.7372 -206043.1692 17645.7454 127.9285 0.0000 34477.2560 -148872.2711 301.0985 -183349.5271 -148775.9228 300.7399 -0.1589 29.0084 557552.3801 4.0428 3.9208 PRESSURE: 345240 86.1363 -16.531 91.5133 154.361 160.414 125.016 214.108 106.455 52.8052 GPRESSURE: 345240 137.223 -136.168 110.731 157.825 166.094 172.628 236.104 123.292 95.4755 PRESSAVG: 345240 -42.5554 -74.4315 -30.4419 66.9321 68.8471 21.5629 141.904 4.56841 -90.2447 GPRESSAVG: 345240 -45.941 -83.4664 -26.1087 61.4863 66.8325 24.5135 144.817 4.95977 -83.5676 TIMING: 345240 CPU: 1045.87, 0.00299239/step Wall: 1045.87, 0.00299239/step, 0.128639 hours remaining, 207.144531 MB of memory in use. ENERGY: 345240 759.5910 2124.4577 1957.7395 106.3373 -206442.0456 17997.1802 117.3845 0.0000 34547.1223 -148832.2331 301.7086 -183379.3554 -148737.8204 300.4101 99.7852 132.9310 557156.7683 -21.3177 -20.8920 PRESSURE: 345280 -63.6311 -163.948 -47.6189 -88.4782 -134.749 -9.50592 -25.7392 -17.1965 -142.588 GPRESSURE: 345280 5.34362 -122.011 -52.7962 -87.1215 -125.523 -37.158 -55.8091 -26.8969 -115.375 PRESSAVG: 345280 -68.9728 -110.187 92.2004 29.2574 -17.7475 34.9493 153.527 19.6291 35.4059 GPRESSAVG: 345280 -71.37 -105.375 89.8498 34.1669 -12.7263 28.6886 153.208 11.4324 33.423 TIMING: 345280 CPU: 1045.98, 0.00296631/step Wall: 1045.98, 0.0029663/step, 0.127485 hours remaining, 207.144531 MB of memory in use. ENERGY: 345280 740.6645 2209.8957 1967.4686 110.7220 -206079.6750 17724.3752 112.1709 0.0000 34265.0771 -148949.3010 299.2454 -183214.3781 -148847.6455 300.3847 -113.6560 -78.5182 557671.9866 -17.1048 -16.8911 PRESSURE: 345320 -140.021 43.3612 -9.31884 -29.3723 111.897 -64.2924 73.7129 -97.6728 338.624 GPRESSURE: 345320 -87.1596 -35.6662 12.0815 100.375 126.921 -108.492 -2.61435 -145.456 376.243 PRESSAVG: 345320 25.4265 69.8096 -16.1683 62.8939 -55.7081 -17.668 37.9144 -37.8095 46.9039 GPRESSAVG: 345320 22.238 66.3368 -19.1932 68.4862 -52.64 -22.5061 41.5523 -21.7332 47.6187 TIMING: 345320 CPU: 1046.1, 0.00295384/step Wall: 1046.1, 0.00295384/step, 0.126917 hours remaining, 207.144531 MB of memory in use. ENERGY: 345320 732.6635 2108.8140 1990.4869 103.6811 -206120.9098 17841.8207 121.6678 0.0000 34272.4553 -148949.3207 299.3099 -183221.7759 -148857.9958 299.3069 103.4999 138.6684 557242.6487 5.5407 5.7389 PRESSURE: 345360 158.824 191.384 -148.872 77.2158 55.1646 -142.359 -81.0886 -226.601 192.7 GPRESSURE: 345360 157.217 179.582 -165.19 74.1855 130.355 -118.022 -117.929 -221.422 214.344 PRESSAVG: 345360 -65.8433 72.9894 -53.3751 -29.7166 32.313 -83.3948 23.7795 -137.596 110.414 GPRESSAVG: 345360 -58.5536 79.4641 -51.395 -35.0847 27.5284 -78.3945 18.8996 -139.7 108.901 TIMING: 345360 CPU: 1046.22, 0.00299391/step Wall: 1046.22, 0.00299391/step, 0.128605 hours remaining, 207.144531 MB of memory in use. ENERGY: 345360 735.4731 2149.4238 1980.9483 114.2504 -206604.9087 18081.2220 117.5707 0.0000 34400.2061 -149025.8142 300.4256 -183426.0204 -148930.2114 299.8553 135.5628 167.3057 556096.9922 25.6278 25.9585 PRESSURE: 345400 88.5584 67.4632 113.055 -30.9497 96.9909 148.364 158.047 66.5395 -298.362 GPRESSURE: 345400 121.325 176.987 117.374 -27.4758 140.055 143.773 80.7106 68.6953 -275.448 PRESSAVG: 345400 54.2558 163.696 -27.3759 56.3754 -57.6827 0.668468 28.9404 -90.678 24.2177 GPRESSAVG: 345400 52.5108 168.814 -31.3747 44.4254 -56.7427 -1.8144 33.7129 -93.0331 25.2499 TIMING: 345400 CPU: 1046.34, 0.00300314/step Wall: 1046.34, 0.00300314/step, 0.128968 hours remaining, 207.253906 MB of memory in use. ENERGY: 345400 752.1446 2116.2916 1976.0329 109.6171 -206464.2107 17864.3263 106.6610 0.0000 34553.1368 -148986.0003 301.7611 -183539.1371 -148889.4740 299.9561 -37.6043 -4.6891 556256.2237 6.9303 7.0060 PRESSURE: 345440 98.11 127.072 -56.808 75.6894 -132.198 38.3343 -78.0372 10.4083 -1.98298 GPRESSURE: 345440 87.2747 148.619 22.1027 -30.3185 -86.3033 46.0088 -151.902 1.5078 47.0146 PRESSAVG: 345440 57.0868 105.417 -80.9593 21.3668 102.469 126.163 -63.714 73.7851 -90.817 GPRESSAVG: 345440 59.2416 104.143 -74.2396 30.3169 99.0036 127.486 -68.6891 68.9479 -89.5975 TIMING: 345440 CPU: 1046.46, 0.0030066/step Wall: 1046.46, 0.0030066/step, 0.129084 hours remaining, 207.253906 MB of memory in use. ENERGY: 345440 750.0796 2123.9047 1972.9944 119.1116 -206417.7882 17922.6557 117.3137 0.0000 34399.8860 -149011.8426 300.4228 -183411.7285 -148915.4705 300.2276 -12.0236 15.9953 556880.6735 22.9130 22.8826 PRESSURE: 345480 22.0955 -27.7203 32.8262 -2.68772 25.7372 60.7904 -87.8929 152.938 -66.6703 GPRESSURE: 345480 75.6786 -90.3598 102.624 39.0395 47.9032 100.233 -135.551 99.0907 -34.2331 PRESSAVG: 345480 63.301 45.516 57.7218 43.9299 -49.1714 67.1138 -27.2261 98.1833 -96.6327 GPRESSAVG: 345480 61.6959 43.166 54.4806 45.7227 -49.5157 72.4827 -29.1047 103.068 -94.3623 TIMING: 345480 CPU: 1046.58, 0.00295697/step Wall: 1046.58, 0.00295697/step, 0.12692 hours remaining, 207.253906 MB of memory in use. ENERGY: 345480 760.7537 2134.0706 1984.8678 117.8468 -206505.2125 18025.5576 114.3572 0.0000 34264.7499 -149103.0087 299.2426 -183367.7587 -149007.8749 299.4496 -6.2792 29.7829 556303.6484 -27.5010 -27.3940 PRESSURE: 345520 1.13254 -155.002 202.811 -61.3564 64.4264 -216.57 121.169 -153.87 94.7172 GPRESSURE: 345520 20.1872 -214.184 172.399 -48.7454 107.54 -155.44 160.123 -149.188 131.969 PRESSAVG: 345520 62.0786 -117.289 98.5076 -62.6917 -84.4336 -159.281 -16.6299 -67.9915 -30.8489 GPRESSAVG: 345520 60.607 -119.998 107.885 -59.0799 -81.7975 -161.652 -25.1726 -71.4025 -31.9282 TIMING: 345520 CPU: 1046.7, 0.0029162/step Wall: 1046.7, 0.0029162/step, 0.125138 hours remaining, 207.253906 MB of memory in use. ENERGY: 345520 750.4871 2092.6455 1950.9232 113.2628 -206367.1098 17926.8488 119.5330 0.0000 34297.1970 -149116.2123 299.5260 -183413.4093 -149013.3506 299.1521 53.4254 86.5654 555855.9402 -17.7346 -17.7062 PRESSURE: 345560 -108.726 -152.393 14.4871 -15.2809 -200.285 1.18417 7.51307 -45.0209 -273.935 GPRESSURE: 345560 -91.4101 -127.432 39.0788 -42.3 -159.678 54.6021 -23.4928 -93.3339 -229.94 PRESSAVG: 345560 74.5277 -122.26 73.0287 -6.67611 86.0557 -6.60315 38.9661 9.605 -87.2121 GPRESSAVG: 345560 75.8081 -124.551 59.9288 -3.88754 80.4643 -14.8053 52.8605 2.84199 -83.3031 TIMING: 345560 CPU: 1046.82, 0.00300311/step Wall: 1046.82, 0.00300311/step, 0.128834 hours remaining, 207.253906 MB of memory in use. ENERGY: 345560 758.9299 2069.9164 1992.8188 133.0426 -206126.9711 17676.8153 136.6673 0.0000 34302.7437 -149056.0372 299.5744 -183358.7808 -148956.0407 299.1880 -194.3153 -160.3427 556863.2473 24.4571 24.3231 PRESSURE: 345600 -283.587 -126.978 33.0022 37.5134 -57.5237 134.559 32.1018 -64.2246 -311.236 GPRESSURE: 345600 -267.494 -192.82 -47.2993 -65.0029 -40.4369 90.5958 103.723 -114.759 -248.201 PRESSAVG: 345600 -37.4839 -163.096 15.6956 -4.69748 24.1342 51.1173 20.8451 -73.4181 4.35307 GPRESSAVG: 345600 -40.9787 -157.237 20.7138 -2.97162 27.7884 49.1046 16.8339 -58.5486 3.5643 TIMING: 345600 CPU: 1046.94, 0.00299088/step Wall: 1046.94, 0.00299088/step, 0.128275 hours remaining, 207.253906 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: 345600 788.5924 2090.6889 1974.2608 116.2842 -206508.9988 17957.7053 138.6695 0.0000 34226.6895 -149216.1082 298.9102 -183442.7977 -149128.4264 300.1626 -217.4490 -185.3773 557569.7286 -2.9989 -3.2087 PRESSURE: 345640 42.7963 -185.226 101.683 -43.1117 -76.1769 149.601 46.2114 -59.7363 243.1 GPRESSURE: 345640 98.0956 -168.328 208.387 -97.2776 -51.5464 134.891 4.52144 -31.2135 267.82 PRESSAVG: 345640 -13.1676 3.78408 188.422 154.744 92.3439 86.824 170.417 -138.762 -2.46594 GPRESSAVG: 345640 -12.3537 4.37215 195.211 150.104 94.9537 89.7393 157.816 -133.479 -7.54282 TIMING: 345640 CPU: 1047.06, 0.00295052/step Wall: 1047.06, 0.00295051/step, 0.126512 hours remaining, 207.253906 MB of memory in use. ENERGY: 345640 708.2219 2079.7130 1972.1649 130.8309 -206279.8203 18029.7894 126.4969 0.0000 34053.9770 -149178.6262 297.4019 -183232.6032 -149081.3747 299.2645 69.9065 104.7898 557477.4589 25.5701 25.0191 PRESSURE: 345680 -323.839 -85.4129 -40.1777 15.9839 -66.0008 145.625 -165.563 77.2678 -344.856 GPRESSURE: 345680 -279.045 -56.6735 -35.0411 22.1427 -61.9245 108.409 -218.721 -46.6115 -298.006 PRESSAVG: 345680 -35.1494 -170.106 24.7292 -55.824 44.9757 25.8717 -81.5873 -111.06 -74.9848 GPRESSAVG: 345680 -33.8724 -171.514 21.7004 -61.8055 43.855 18.7216 -75.6328 -125.384 -75.0145 TIMING: 345680 CPU: 1047.17, 0.00291206/step Wall: 1047.17, 0.00291206/step, 0.12483 hours remaining, 207.253906 MB of memory in use. ENERGY: 345680 759.8847 2076.1727 1968.6425 126.1268 -205857.8542 17428.7231 118.7580 0.0000 34185.1144 -149194.4320 298.5471 -183379.5464 -149101.3525 298.5879 -244.8987 -212.9920 558079.7738 -21.7195 -21.6773 PRESSURE: 345720 76.3875 44.0342 -135.12 88.8136 80.3072 -49.8104 -234.247 -38.4631 -211.39 GPRESSURE: 345720 20.7729 71.4797 -137.128 37.8281 110.95 -19.6113 -233.924 -60.5885 -94.0627 PRESSAVG: 345720 16.686 -51.1026 113.804 30.5999 121.688 9.06489 -9.052 -3.3978 -121.089 GPRESSAVG: 345720 15.6734 -54.84 112.56 35.1766 120.691 19.7616 -8.27765 -13.3127 -119.878 TIMING: 345720 CPU: 1047.29, 0.00291996/step Wall: 1047.29, 0.00291996/step, 0.125136 hours remaining, 207.253906 MB of memory in use. ENERGY: 345720 684.7188 2088.0664 1977.2098 109.4687 -206357.1511 17837.0819 106.4619 0.0000 34301.2854 -149252.8583 299.5617 -183554.1437 -149145.3547 297.7651 -18.2317 12.5533 557284.0972 5.7617 5.4956 PRESSURE: 345760 -62.028 -92.2247 82.524 -78.5461 24.5873 228.392 58.0562 276.814 -344.234 GPRESSURE: 345760 -38.4694 -95.6576 127.136 -118.409 31.9397 229.515 126.071 252.48 -266.025 PRESSAVG: 345760 -11.3785 -102.243 97.3446 -70.1993 37.3114 -2.71273 39.5273 26.1515 -149.281 GPRESSAVG: 345760 -10.9023 -99.5942 100.73 -75.7358 37.6853 5.9019 31.7027 40.9065 -149.866 TIMING: 345760 CPU: 1047.41, 0.00291683/step Wall: 1047.41, 0.00291683/step, 0.12497 hours remaining, 207.253906 MB of memory in use. ENERGY: 345760 738.2013 2112.8323 1977.8155 129.4256 -206093.5557 17726.8169 110.9874 0.0000 34118.4781 -149178.9986 297.9652 -183297.4767 -149084.1600 299.0277 -127.2250 -90.8516 558542.2114 -41.1162 -41.0276 PRESSURE: 345800 161.576 144.241 -116.627 151.931 265.062 -42.0198 -103.505 83.1106 220.864 GPRESSURE: 345800 156.603 159.21 -86.3756 127.262 314.805 58.2342 -145.67 62.4867 257.237 PRESSAVG: 345800 67.6601 6.64669 -36.361 15.4103 -5.18817 34.8019 -42.8247 129.656 -29.1798 GPRESSAVG: 345800 69.8646 16.0437 -36.7017 10.146 -8.36013 34.7256 -37.9649 121.541 -28.2838 TIMING: 345800 CPU: 1047.52, 0.00296164/step Wall: 1047.52, 0.00296164/step, 0.126857 hours remaining, 207.253906 MB of memory in use. ENERGY: 345800 773.6014 2130.9521 1973.1985 106.9906 -206561.0741 18177.3839 117.7591 0.0000 34112.1475 -149169.0411 297.9099 -183281.1886 -149073.9607 299.4674 215.8341 242.8814 557714.7717 11.0974 11.0736 PRESSURE: 345840 -68.9318 104.364 0.64462 67.2158 -116.411 -239.479 3.60557 -35.9766 -213.876 GPRESSURE: 345840 -56.3298 148.061 -13.9991 52.6538 -94.3835 -207.465 83.8755 -10.9537 -159.046 PRESSAVG: 345840 58.2076 -43.6679 -81.5397 -62.0754 106.888 -49.0979 -70.7751 127.336 -126.115 GPRESSAVG: 345840 59.9663 -57.8265 -88.6939 -59.6121 105.853 -52.0788 -60.4038 134.87 -127.492 TIMING: 345840 CPU: 1047.64, 0.00294396/step Wall: 1047.64, 0.00294396/step, 0.126067 hours remaining, 207.253906 MB of memory in use. ENERGY: 345840 767.1356 2106.7312 1975.9036 118.0434 -206161.7208 17784.3297 117.1517 0.0000 34133.4751 -149158.9506 298.0961 -183292.4257 -149061.4050 297.5512 -133.0729 -103.2531 558545.7910 12.9938 12.7760 PRESSURE: 345880 95.2512 108.334 57.9129 72.7109 -41.0711 -132.343 36.6086 81.2796 -238.266 GPRESSURE: 345880 163.068 104.882 48.9288 64.0691 -33.3353 -150.798 -12.9387 57.2848 -211.731 PRESSAVG: 345880 36.6762 138.96 28.4153 104.427 62.3443 -162.487 24.8473 43.9128 -162.462 GPRESSAVG: 345880 33.8986 141.754 36.6578 103.918 65.4596 -169.376 12.1242 47.14 -161.706 TIMING: 345880 CPU: 1047.76, 0.00295925/step Wall: 1047.76, 0.00295925/step, 0.126689 hours remaining, 207.253906 MB of memory in use. ENERGY: 345880 712.6704 2123.9139 1991.5177 111.2652 -206412.3259 17978.1249 116.5172 0.0000 34257.6665 -149120.6500 299.1807 -183378.3166 -149028.0563 299.4760 -61.3621 -27.3328 557659.4547 -21.1471 -20.7825 PRESSURE: 345920 50.0128 27.5743 -106.259 27.7127 178.525 -207.437 -177.574 29.2687 34.8807 GPRESSURE: 345920 85.7811 88.8931 -78.6893 61.0484 232.558 -242.847 -127.717 -6.21893 39.3349 PRESSAVG: 345920 -18.5942 -36.5301 -16.3814 -62.2579 -14.0149 -212.642 -62.7281 17.4023 75.3778 GPRESSAVG: 345920 -17.3139 -33.3593 -19.0842 -55.5132 -17.0923 -212.519 -58.7002 14.4897 77.7459 TIMING: 345920 CPU: 1047.88, 0.00291427/step Wall: 1047.88, 0.00291427/step, 0.124731 hours remaining, 207.253906 MB of memory in use. ENERGY: 345920 733.3541 2136.9470 1996.7397 103.8679 -206575.5079 18111.7255 128.1843 0.0000 34289.0799 -149075.6094 299.4551 -183364.6893 -148987.1740 299.2799 87.8061 119.2248 557537.0080 14.2562 14.4466 PRESSURE: 345960 -27.311 -123.048 -10.2187 -102.364 45.4706 -155.213 -111.981 80.3584 -82.2306 GPRESSURE: 345960 15.3118 -170.54 37.075 -83.9104 26.0264 -112.371 -155.471 66.5234 -14.9839 PRESSAVG: 345960 -6.70522 82.0422 -48.9377 90.9643 79.6112 -185.055 -143.572 47.8459 25.7321 GPRESSAVG: 345960 -3.42546 75.5588 -50.7782 92.3912 78.4825 -179.273 -149.23 49.6002 23.9791 TIMING: 345960 CPU: 1047.99, 0.0029056/step Wall: 1047.99, 0.00290559/step, 0.124327 hours remaining, 207.253906 MB of memory in use. ENERGY: 345960 761.3632 2031.8514 1991.6652 116.9358 -206345.4242 17923.9903 120.7164 0.0000 34325.5506 -149073.3513 299.7736 -183398.9019 -148972.1581 298.6089 -21.3570 8.7847 556887.9791 32.8794 33.0120 PRESSURE: 346000 -350.3 9.54753 325.594 22.0345 -109.764 -172.258 252.257 53.8516 7.61145 GPRESSURE: 346000 -312.738 27.3207 423.545 81.5388 -16.1056 -261.888 115.277 67.2864 -20.9239 PRESSAVG: 346000 -18.3407 45.9792 73.5797 63.2266 -61.893 -229.96 -16.1074 8.51734 21.3435 GPRESSAVG: 346000 -20.1364 44.8421 75.364 72.8974 -57.1059 -235.27 -8.88647 16.9215 18.2847 TIMING: 346000 CPU: 1048.11, 0.00296149/step Wall: 1048.11, 0.00296149/step, 0.126686 hours remaining, 207.253906 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: 346000 771.1419 2089.5110 1984.7474 114.7291 -205990.9077 17774.6879 118.3267 0.0000 34169.0616 -148968.7021 298.4069 -183137.7637 -148870.7078 298.8545 -150.8176 -116.5891 556724.1848 -19.6301 -19.6525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 346000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 346000 WRITING COORDINATES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 346000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 346040 -171.895 -115.103 176.205 -61.9381 -234.548 -363.668 103.01 -293.955 -32.6789 GPRESSURE: 346040 -180.054 -153.189 216.936 -50.8231 -150.166 -370.617 135.674 -218.998 -10.0718 PRESSAVG: 346040 -43.4981 -60.0232 111.614 -31.0812 88.0855 -75.9384 31.0177 83.3576 109.023 GPRESSAVG: 346040 -42.6194 -52.9596 103.926 -44.161 85.3842 -75.4034 30.2422 71.791 109.744 TIMING: 346040 CPU: 1048.49, 0.00944447/step Wall: 1048.49, 0.00944447/step, 0.403908 hours remaining, 207.253906 MB of memory in use. ENERGY: 346040 751.8722 2119.7909 1980.9068 123.1558 -205993.0156 17638.1837 116.9619 0.0000 34330.9107 -148931.2335 299.8204 -183262.1442 -148843.7435 299.1935 -146.3740 -113.4306 556334.7723 51.2036 50.8363 PRESSURE: 346080 -55.3522 38.8634 -171.429 86.0416 -71.4553 135.994 -209.41 9.84799 -112.492 GPRESSURE: 346080 -26.2229 16.9062 -89.4518 53.0124 -42.0103 138.682 -246.281 -47.6721 -79.1951 PRESSAVG: 346080 -72.7849 -7.8286 49.6947 42.3328 -124.879 -79.6596 -0.683191 -125.256 75.5076 GPRESSAVG: 346080 -75.3269 -16.6029 47.0367 39.4561 -124.442 -79.145 3.67966 -124.663 77.2979 TIMING: 346080 CPU: 1048.61, 0.00291599/step Wall: 1048.61, 0.00291599/step, 0.124675 hours remaining, 207.253906 MB of memory in use. ENERGY: 346080 757.3732 2083.3486 1987.1223 120.0128 -205836.2628 17652.3220 125.2331 0.0000 34116.9892 -148993.8616 297.9522 -183110.8508 -148897.7961 298.6496 -79.7665 -49.1427 555629.7890 -40.7187 -40.8235 PRESSURE: 346120 -286.856 111.628 2.77423 125.293 -61.6427 202.694 -19.0313 65.8381 -384.155 GPRESSURE: 346120 -317.412 93.6776 -8.70519 91.856 -60.6679 222.588 -33.3205 21.3057 -270.78 PRESSAVG: 346120 -12.9751 84.6153 -29.1057 121.141 55.3422 153.865 -46.4973 26.6462 -18.8138 GPRESSAVG: 346120 -16.3915 89.1321 -31.8087 119.329 61.0819 150.746 -44.603 33.9199 -19.1906 TIMING: 346120 CPU: 1048.72, 0.00292311/step Wall: 1048.72, 0.00292311/step, 0.124947 hours remaining, 207.253906 MB of memory in use. ENERGY: 346120 779.6153 2124.9733 1961.6342 108.6864 -205859.9611 17506.3333 126.1098 0.0000 34286.0138 -148966.5951 299.4283 -183252.6088 -148864.4023 299.5210 -244.2180 -216.2864 555730.1049 7.8511 8.4999 PRESSURE: 346160 -47.9613 15.993 120.721 15.571 -373.986 -41.3595 82.7698 -132.968 -535.229 GPRESSURE: 346160 -13.4919 -27.6915 51.6446 60.001 -285.674 -21.4918 148.457 -137.879 -546.784 PRESSAVG: 346160 78.707 32.7186 59.3037 41.2784 -56.8312 22.2958 15.0334 -103.522 -137.716 GPRESSAVG: 346160 84.7139 34.9474 68.0157 40.8346 -58.1811 35.3097 8.32964 -116.618 -140.852 TIMING: 346160 CPU: 1048.84, 0.00289444/step Wall: 1048.84, 0.00289444/step, 0.123689 hours remaining, 207.253906 MB of memory in use. ENERGY: 346160 714.6497 2078.2646 1978.4278 117.7692 -205705.3198 17395.6817 113.0345 0.0000 34315.3326 -148992.1597 299.6843 -183307.4923 -148901.2095 299.6759 -319.0586 -281.9833 557108.5732 -38.6134 -38.1064 PRESSURE: 346200 -140.119 -110.038 -114.894 -147.526 325.925 29.6922 -131.143 44.7425 289.382 GPRESSURE: 346200 -71.5155 -78.2609 -30.3768 -133.089 387.196 13.3886 -115.14 -78.514 261.463 PRESSAVG: 346200 -78.6346 -7.34052 1.93667 -32.9077 11.1063 -24.5156 -4.20543 -63.5246 27.6409 GPRESSAVG: 346200 -79.2209 -9.84056 -0.311317 -34.0185 12.4623 -42.2152 1.57845 -49.3348 26.1867 TIMING: 346200 CPU: 1048.96, 0.00294649/step Wall: 1048.96, 0.00294649/step, 0.125881 hours remaining, 207.253906 MB of memory in use. ENERGY: 346200 749.8117 2052.6438 1955.9400 133.9540 -206643.0027 18229.0431 116.1046 0.0000 34372.6513 -149032.8540 300.1849 -183405.5054 -148937.5441 299.5270 158.3960 192.3812 555492.5131 -13.2958 -13.5240 PRESSURE: 346240 111.756 90.3081 181.424 32.9596 174.593 -71.3921 140.625 6.74605 125.941 GPRESSURE: 346240 179.845 81.5069 147.217 87.4191 195.844 -78.1122 110.664 -3.42943 141.86 PRESSAVG: 346240 70.4885 -79.8052 52.8521 -124.209 53.9987 -121.204 15.4765 -54.0224 19.2703 GPRESSAVG: 346240 67.6984 -62.9371 67.0154 -118.945 52.9515 -111.606 -0.910467 -53.3066 24.0995 TIMING: 346240 CPU: 1049.07, 0.00290883/step Wall: 1049.07, 0.00290882/step, 0.124239 hours remaining, 207.253906 MB of memory in use. ENERGY: 346240 724.8800 2055.9157 1953.2846 118.3162 -206358.2831 18069.3402 116.7392 0.0000 34350.2138 -148969.5933 299.9890 -183319.8071 -148876.6535 299.4172 137.4302 172.5161 555647.4627 47.9192 48.2498 PRESSURE: 346280 -76.7429 87.2012 293.656 -17.0638 5.02101 -77.1902 232.937 -94.3419 189.382 GPRESSURE: 346280 -28.639 98.077 283.637 -6.24917 60.0459 -87.943 268.673 -82.936 187.791 PRESSAVG: 346280 -81.6201 103.999 114.499 10.2951 14.7819 -148.096 69.1021 -109.221 -10.2629 GPRESSAVG: 346280 -82.4402 91.6758 111.843 14.3088 15.809 -145.957 80.9821 -114.711 -11.2657 TIMING: 346280 CPU: 1049.19, 0.00295174/step Wall: 1049.19, 0.00295174/step, 0.126039 hours remaining, 207.253906 MB of memory in use. ENERGY: 346280 749.3441 2110.5055 1963.7960 116.5915 -206133.7098 17731.5760 128.3930 0.0000 34342.5663 -148990.9373 299.9222 -183333.5036 -148893.2271 299.1410 39.2200 73.0661 556472.7728 -25.7004 -25.9656 PRESSURE: 346320 -184.164 30.9485 -61.1604 -84.5886 -30.3846 -11.1964 -49.8843 -142.68 29.5313 GPRESSURE: 346320 -144.163 50.5707 -154.097 -109.476 -39.5255 20.8402 46.0747 -126.578 98.3034 PRESSAVG: 346320 -87.0848 -30.0248 86.7424 -135.742 5.95746 -35.3306 53.2313 -101.821 139.619 GPRESSAVG: 346320 -79.0676 -27.988 80.1979 -134.301 1.233 -31.3093 54.762 -106.468 137.214 TIMING: 346320 CPU: 1049.31, 0.00292404/step Wall: 1049.31, 0.00292404/step, 0.124824 hours remaining, 207.253906 MB of memory in use. ENERGY: 346320 730.0418 2066.1840 1969.3988 109.3849 -206054.9113 17849.1768 128.4720 0.0000 34233.2490 -148969.0040 298.9675 -183202.2530 -148867.7114 299.4036 -61.6723 -28.4617 557681.9912 19.4973 19.7930 PRESSURE: 346360 -27.2913 53.4014 -97.1471 -81.3958 -126.525 174.697 80.0422 23.1142 230.671 GPRESSURE: 346360 10.5437 117.314 -85.0599 -75.8221 -75.0499 201.255 123.42 15.2274 237.783 PRESSAVG: 346360 -71.3737 136.071 -70.4149 1.00168 -107.189 104.632 13.2648 -60.3417 -29.4487 GPRESSAVG: 346360 -76.428 137.414 -74.1364 -1.11745 -108.552 96.7731 22.3551 -55.6959 -22.5607 TIMING: 346360 CPU: 1049.42, 0.002904/step Wall: 1049.42, 0.002904/step, 0.123936 hours remaining, 207.253906 MB of memory in use. ENERGY: 346360 746.8384 2080.5792 1980.4024 117.6700 -206708.1667 18286.5720 117.0959 0.0000 34394.0095 -148984.9994 300.3714 -183379.0089 -148887.1613 299.1288 25.6180 57.7588 558473.9102 -69.3371 -69.1803 PRESSURE: 346400 -117.09 188.147 -270.476 93.2574 95.9075 100.446 -122.11 -22.2233 -143.582 GPRESSURE: 346400 -61.8072 201.075 -280.643 137.971 121.898 152.566 -74.482 42.916 -112.157 PRESSAVG: 346400 -58.4088 114.118 -167.624 8.8774 -46.4392 162.831 14.6654 23.3891 65.2277 GPRESSAVG: 346400 -60.9314 112.038 -168.098 9.24906 -37.8307 173.051 11.169 22.8094 57.8165 TIMING: 346400 CPU: 1049.54, 0.00297493/step Wall: 1049.54, 0.00297493/step, 0.12693 hours remaining, 207.253906 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: 346400 721.2824 2075.4389 1965.9095 114.6851 -205935.4412 17787.0040 106.8557 0.0000 34229.9615 -148934.3039 298.9388 -183164.2655 -148837.9009 298.7066 -54.9214 -17.3554 559174.3623 -13.2067 -13.6485 PRESSURE: 346440 106.51 15.4606 -89.8262 11.8646 362.522 -37.3592 -4.4129 -75.1199 129.44 GPRESSURE: 346440 124.534 53.9549 -75.8618 14.886 413.512 -74.6804 -16.8663 -147.915 169.727 PRESSAVG: 346440 26.7865 90.6033 -145.294 54.1813 106.696 60.0148 -16.435 -12.1749 -50.4221 GPRESSAVG: 346440 34.0584 81.8564 -141.4 52.6215 101.839 44.6104 -16.1133 -6.81065 -50.357 TIMING: 346440 CPU: 1049.66, 0.00291056/step Wall: 1049.66, 0.00291056/step, 0.124151 hours remaining, 207.253906 MB of memory in use. ENERGY: 346440 758.0493 2137.0271 1982.8893 104.9788 -206393.5539 18072.3516 112.3865 0.0000 34255.0002 -148970.8710 299.1574 -183225.8712 -148874.4763 298.8135 199.4907 235.9243 556888.4528 27.6869 28.5136 PRESSURE: 346480 -118.51 -40.3462 12.165 -23.2908 -26.1511 0.121168 37.2453 24.1778 -464.056 GPRESSURE: 346480 -80.7434 -96.8502 -44.5762 -26.7554 25.2406 112.404 77.6162 25.2741 -454.338 PRESSAVG: 346480 -8.62036 -45.5422 -16.967 -30.7298 213.416 71.9568 20.959 57.0689 -177.193 GPRESSAVG: 346480 -13.3187 -37.7098 -19.22 -25.4742 214.968 88.6892 14.4481 38.3308 -174.723 TIMING: 346480 CPU: 1049.78, 0.00293261/step Wall: 1049.78, 0.00293261/step, 0.12506 hours remaining, 207.253906 MB of memory in use. ENERGY: 346480 761.5642 2059.0016 1974.5892 108.0037 -205982.2623 17463.2898 112.5190 0.0000 34457.6167 -149045.6781 300.9269 -183503.2948 -148946.0992 299.5084 -202.9057 -169.9470 557489.6049 9.2007 8.9755 PRESSURE: 346520 -81.4026 86.2414 34.3905 94.3781 -91.3827 -21.1498 61.4333 -20.5991 -142.913 GPRESSURE: 346520 -54.4213 143.96 -17.1695 77.2756 -70.2439 -24.3003 87.8009 7.63147 -73.8022 PRESSAVG: 346520 -171.851 -6.53591 4.0043 0.496636 155.022 12.5238 28.3996 36.5856 -213.641 GPRESSAVG: 346520 -171.671 3.1246 2.91761 -9.22533 154.316 1.14414 38.4119 48.353 -212.549 TIMING: 346520 CPU: 1049.89, 0.00292079/step Wall: 1049.89, 0.00292079/step, 0.124523 hours remaining, 207.253906 MB of memory in use. ENERGY: 346520 722.9641 2082.3978 1987.1480 131.2430 -205949.7264 17593.5696 116.0744 0.0000 34307.0482 -149009.2814 299.6120 -183316.3296 -148920.8239 298.9568 -105.2328 -66.1558 557585.2263 -76.8232 -76.6350 PRESSURE: 346560 19.059 73.6379 -177.482 95.9515 59.1911 226.468 -75.8784 186.499 -27.3686 GPRESSURE: 346560 65.6931 106.797 -151.2 8.66381 67.9005 198.756 -134.313 260.337 14.5515 PRESSAVG: 346560 -29.8426 -5.98204 -107.877 10.2499 1.26937 98.6428 -40.6656 78.7821 45.9248 GPRESSAVG: 346560 -30.9199 -12.5537 -106.427 2.2827 -3.28955 103.655 -51.5452 79.1026 50.5567 TIMING: 346560 CPU: 1050.01, 0.00287266/step Wall: 1050.01, 0.00287266/step, 0.122439 hours remaining, 207.253906 MB of memory in use. ENERGY: 346560 725.5487 2134.5603 2020.7515 106.9106 -206380.9130 17990.0712 123.7206 0.0000 34267.3454 -149012.0047 299.2653 -183279.3501 -148919.5785 299.2631 16.9605 49.3817 556574.1180 5.7839 5.4491 PRESSURE: 346600 -51.2845 -61.409 -100.737 -69.6327 33.639 113.108 -54.5673 66.1731 -119.04 GPRESSURE: 346600 26.1414 66.9767 -81.3148 -77.0768 36.1042 93.4542 -36.8384 97.9709 -80.4766 PRESSAVG: 346600 -9.43518 -10.1004 -123.198 -4.49044 41.3932 194.397 -51.9737 151.553 -70.392 GPRESSAVG: 346600 -7.39647 -26.6351 -127.947 13.8167 44.4949 192.846 -45.8945 152.164 -74.2091 TIMING: 346600 CPU: 1050.12, 0.00289532/step Wall: 1050.12, 0.00289532/step, 0.123373 hours remaining, 207.253906 MB of memory in use. ENERGY: 346600 740.5468 2178.6843 1957.6008 120.9556 -206012.7215 17844.2402 126.0030 0.0000 34082.2357 -148962.4552 297.6486 -183044.6908 -148869.8146 299.6605 -45.5619 -6.0770 557005.2722 -12.8113 -12.3702 PRESSURE: 346640 -134.507 49.362 -51.0146 -27.8995 100.945 78.7717 -4.99383 137.535 -19.8455 GPRESSURE: 346640 -63.8346 136.746 62.6114 -10.5421 151.061 0.125708 -115.353 171.165 -48.3419 PRESSAVG: 346640 12.759 24.4244 28.62 -3.59395 -57.4279 37.7408 77.5219 42.4002 78.6781 GPRESSAVG: 346640 13.1049 35.8899 32.4914 -7.78738 -56.5375 32.6422 74.7482 42.0198 76.2946 TIMING: 346640 CPU: 1050.24, 0.00287293/step Wall: 1050.24, 0.00287293/step, 0.122387 hours remaining, 207.253906 MB of memory in use. ENERGY: 346640 741.2996 2090.8272 1967.3753 115.5952 -206006.0403 17672.6980 112.0025 0.0000 34276.4483 -149029.7942 299.3447 -183306.2425 -148935.8691 300.0376 -17.8027 12.9617 556467.7331 11.3364 10.9540 PRESSURE: 346680 142.741 3.84914 -2.91014 -86.0315 71.4022 -96.1796 -1.37107 -55.7494 -92.9314 GPRESSURE: 346680 175.347 -9.93457 -61.1741 -11.8098 121.899 -78.5521 61.5675 -79.9169 -51.4378 PRESSAVG: 346680 38.0012 113.934 -68.4929 11.9926 81.0457 -36.1483 -39.0173 24.787 -45.4051 GPRESSAVG: 346680 35.2476 120.181 -71.1378 0.516419 79.594 -33.6292 -37.5055 19.2418 -41.8505 TIMING: 346680 CPU: 1050.36, 0.00291277/step Wall: 1050.36, 0.00291277/step, 0.124051 hours remaining, 207.253906 MB of memory in use. ENERGY: 346680 775.6185 2080.2379 1966.2455 100.7569 -206559.7825 18175.5460 117.3577 0.0000 34352.0722 -148991.9477 300.0052 -183344.0199 -148897.6500 299.7645 40.4041 81.9362 556501.8106 24.5472 24.3304 PRESSURE: 346720 -237.35 -78.2537 336.772 -112.029 -64.5816 -92.1574 265.847 -187.749 -146.895 GPRESSURE: 346720 -150.239 -88.0918 308.946 -36.2817 -5.66229 -36.4876 244.173 -214.534 -184.933 PRESSAVG: 346720 -21.5512 -117.694 154.137 -183.399 98.6499 -177.489 115 -195.82 -125.592 GPRESSAVG: 346720 -19.4832 -121.345 165.572 -180.269 96.2656 -181.68 102.171 -197.792 -124.108 TIMING: 346720 CPU: 1050.47, 0.0028983/step Wall: 1050.47, 0.0028983/step, 0.123403 hours remaining, 207.253906 MB of memory in use. ENERGY: 346720 760.3551 2094.1774 1971.7869 125.6481 -205877.9740 17663.9727 128.5086 0.0000 34124.1615 -149009.3636 298.0148 -183133.5251 -148916.9636 299.3357 -149.6090 -113.6116 556847.7165 -16.1644 -15.7751 PRESSURE: 346760 103.329 -58.9727 36.7926 23.3309 -140.339 -111.289 -3.19351 -183.233 -461.593 GPRESSURE: 346760 168.84 -50.6488 11.0897 -15.5245 -200.38 -103.44 33.2663 -149.703 -366.109 PRESSAVG: 346760 161.144 -22.9724 49.6418 3.32312 -35.0372 -129.943 3.09894 -215.19 -72.2016 GPRESSAVG: 346760 163.463 -30.0342 42.0843 6.74239 -33.6267 -126.747 14.0976 -205.481 -75.5816 TIMING: 346760 CPU: 1050.59, 0.00289397/step Wall: 1050.59, 0.00289397/step, 0.123187 hours remaining, 207.253906 MB of memory in use. ENERGY: 346760 772.3427 2141.6032 1936.1305 117.1876 -206153.0293 17800.3142 123.0104 0.0000 34233.3716 -149029.0690 298.9685 -183262.4407 -148927.9160 298.8472 -166.2011 -132.5495 557306.9533 17.9686 18.0850 PRESSURE: 346800 15.4734 -205.057 53.6491 -49.9705 -143.2 -14.6183 -23.6368 -159.413 -158.299 GPRESSURE: 346800 51.2503 -124.408 -21.024 -66.1848 -105.993 84.4315 1.29768 -234.416 -134.776 PRESSAVG: 346800 17.0274 -121.627 69.0778 13.1699 -21.9334 -15.8806 1.73451 -119.357 -133.896 GPRESSAVG: 346800 17.6084 -113.08 71.9778 3.53397 -15.8133 -21.126 4.71196 -117.006 -138.971 TIMING: 346800 CPU: 1050.7, 0.00290126/step Wall: 1050.7, 0.00290126/step, 0.123465 hours remaining, 207.253906 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: 346800 775.3474 2058.6090 1970.9034 118.0029 -205930.4024 17668.9433 117.8019 0.0000 34341.4906 -148879.3039 299.9128 -183220.7945 -148781.3615 299.9747 -95.3417 -63.1729 556997.1703 -46.2672 -45.7255 PRESSURE: 346840 -10.1496 4.29267 238.514 104.966 -188.881 120.344 167.21 -34.9673 -17.511 GPRESSURE: 346840 28.2684 18.4062 245.034 91.0854 -173.055 132.723 153.15 -23.2039 21.9119 PRESSAVG: 346840 61.4636 -149.912 160.676 -13.8727 -26.6444 173.994 93.0644 35.6331 -2.03503 GPRESSAVG: 346840 57.8928 -152.896 153.257 -7.06267 -26.3061 188.801 92.3759 28.8325 0.450341 TIMING: 346840 CPU: 1050.82, 0.00290068/step Wall: 1050.82, 0.00290068/step, 0.123408 hours remaining, 207.253906 MB of memory in use. ENERGY: 346840 703.8005 2065.1525 1991.0357 139.1073 -205752.1513 17562.8354 122.5813 0.0000 34238.0784 -148929.5601 299.0097 -183167.6385 -148826.6921 299.5535 -72.1804 -40.9583 557133.6802 10.9281 10.6790 PRESSURE: 346880 -25.0561 -168.555 187.497 -132.586 3.88134 231.378 99.4077 56.2583 -48.1881 GPRESSURE: 346880 31.9253 -84.7309 214.114 -171.452 -3.41322 221.076 114.615 9.70511 4.03169 PRESSAVG: 346880 21.9973 -63.6103 276.172 -4.76896 -42.9874 222.808 181.351 48.1526 75.584 GPRESSAVG: 346880 21.3616 -60.4861 290.953 -10.3142 -47.0891 215.229 179.305 49.2397 81.8525 TIMING: 346880 CPU: 1050.93, 0.00288882/step Wall: 1050.93, 0.00288883/step, 0.122871 hours remaining, 207.253906 MB of memory in use. ENERGY: 346880 702.2778 2115.1268 1961.0157 107.8200 -206195.0866 17718.9024 125.1549 0.0000 34479.5271 -148985.2618 301.1183 -183464.7889 -148893.8959 300.4671 -23.1210 10.8479 555898.6343 18.1980 18.7084 PRESSURE: 346920 -306.108 -35.9593 400.291 -74.9941 68.3892 218.654 218.699 55.1125 -82.9221 GPRESSURE: 346920 -232.265 -29.6651 315.866 -80.2751 43.5879 240.707 186.481 113.836 -27.2021 PRESSAVG: 346920 -37.6116 14.8544 273.821 22.6281 178.166 176.256 151.311 3.09286 -16.0599 GPRESSAVG: 346920 -43.446 6.62629 262.7 27.9186 180.054 177.695 152.177 11.0767 -12.4072 TIMING: 346920 CPU: 1051.05, 0.00296803/step Wall: 1051.05, 0.00296803/step, 0.126207 hours remaining, 207.253906 MB of memory in use. ENERGY: 346920 723.4248 2106.7756 1970.4644 125.3778 -206123.7493 17737.1533 119.4824 0.0000 34348.6056 -148992.4654 299.9749 -183341.0709 -148896.4094 300.4969 -106.8802 -71.9597 556420.0257 41.4982 41.4002 PRESSURE: 346960 -149.492 -55.3693 398.57 -128.941 -280.869 42.3464 243.419 16.2232 -188.828 GPRESSURE: 346960 -141.239 -77.171 360.339 -59.5181 -217.804 20.3746 260.173 45.1399 -162.481 PRESSAVG: 346960 -57.7568 -4.11774 228.629 -65.7999 15.4634 146.667 47.5639 45.8077 -66.8183 GPRESSAVG: 346960 -53.1426 -7.13628 228.832 -57.8336 15.0464 140.831 54.7811 37.0192 -70.6793 TIMING: 346960 CPU: 1051.17, 0.00293212/step Wall: 1051.17, 0.00293212/step, 0.124648 hours remaining, 207.253906 MB of memory in use. ENERGY: 346960 760.1837 2112.5190 1989.7367 109.3968 -205791.7568 17518.7250 120.8250 0.0000 34123.2526 -149057.1180 298.0069 -183180.3705 -148973.8573 300.3633 -206.3962 -173.8413 557143.6493 -36.3706 -36.2585 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 347000 WRITING COORDINATES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 347000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 347000 -33.3296 86.4955 22.8429 -71.4116 -295.121 -105.469 -53.3471 -74.4253 -434.088 GPRESSURE: 347000 -57.201 173.79 131.664 -52.3255 -274.914 -124.85 -80.8584 -9.48538 -340.141 PRESSAVG: 347000 -42.2736 124.599 263.315 4.35806 -10.0098 64.9915 132.174 68.305 37.8485 GPRESSAVG: 347000 -43.6814 132.379 273.078 1.64639 -8.82789 62.9232 124.638 72.6423 39.3485 TIMING: 347000 CPU: 1051.34, 0.00418929/step Wall: 1051.34, 0.00418929/step, 0.178045 hours remaining, 207.253906 MB of memory in use. ENERGY: 347000 718.8274 2057.7752 1971.7655 117.6413 -205673.4961 17405.3164 116.8614 0.0000 34205.0916 -149080.2174 298.7216 -183285.3090 -148987.0097 298.7457 -254.1797 -224.0853 557937.3337 -4.8116 -4.3869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 347000 PRESSURE: 347040 46.0376 173.614 -72.1738 87.2452 -150.244 -247.227 -87.6606 -86.7011 -416.077 GPRESSURE: 347040 75.5226 174.456 21.3613 117.291 -98.8379 -244.03 -153.551 -84.7198 -396.081 PRESSAVG: 347040 139.797 56.0753 -13.774 -79.5179 -25.821 5.11697 -40.8496 111.48 -94.8536 GPRESSAVG: 347040 144.306 52.3144 -21.8861 -80.5192 -29.8937 12.1644 -38.6281 106.165 -95.5171 TIMING: 347040 CPU: 1051.46, 0.00300085/step Wall: 1051.46, 0.00300085/step, 0.127503 hours remaining, 207.253906 MB of memory in use. ENERGY: 347040 743.5399 2076.7844 2000.6734 117.4741 -205866.1676 17541.6578 122.4659 0.0000 34151.2917 -149112.2804 298.2517 -183263.5721 -149013.3932 298.3781 -173.4278 -139.7987 558242.6826 6.3742 6.2984 PRESSURE: 347080 112.359 59.8146 -86.7748 96.3311 -128.765 -218.28 -108.311 29.2608 -343.244 GPRESSURE: 347080 142.399 -3.38189 -60.1139 82.297 -90.2422 -207.036 -160.713 47.6834 -299.802 PRESSAVG: 347080 145.919 82.0876 59.0564 57.148 -88.4202 -195.779 52.0246 30.5092 -275.778 GPRESSAVG: 347080 144.62 88.3141 64.1479 55.7803 -85.593 -202.455 50.1203 31.9263 -276.129 TIMING: 347080 CPU: 1051.58, 0.00292745/step Wall: 1051.58, 0.00292745/step, 0.124352 hours remaining, 207.253906 MB of memory in use. ENERGY: 347080 777.0777 2065.7915 1985.5337 119.2032 -206303.9350 17983.9704 118.6316 0.0000 34176.8759 -149076.8510 298.4752 -183253.7269 -148977.8042 298.0032 -119.8835 -82.5484 556928.5624 -72.7595 -72.3676 PRESSURE: 347120 51.2799 -54.7237 134.296 41.3633 426.219 -104.317 17.0463 -61.5355 -225.836 GPRESSURE: 347120 135.182 -96.8657 186.096 116.755 410.543 -139.312 -17.3134 -77.6712 -186.768 PRESSAVG: 347120 50.3344 -148.273 -15.3553 -74.9255 182.086 -172.774 -85.9389 -29.162 -194.173 GPRESSAVG: 347120 48.529 -148.164 -12.3002 -81.5153 177.575 -169.854 -95.599 -29.2166 -188.888 TIMING: 347120 CPU: 1051.69, 0.00293846/step Wall: 1051.69, 0.00293846/step, 0.124787 hours remaining, 207.253906 MB of memory in use. ENERGY: 347120 717.7601 2015.6599 1973.4811 105.5581 -206228.4287 17990.9815 121.8805 0.0000 34255.4061 -149047.7014 299.1610 -183303.1075 -148946.0734 299.0448 83.8879 119.6525 557297.1614 12.7493 12.4054 PRESSURE: 347160 -63.8448 -102.27 26.1036 12.3861 354.435 -11.3275 -74.2772 -160.092 91.3675 GPRESSURE: 347160 -14.9039 -139.834 40.4208 32.6373 401.102 45.2158 -67.6296 -171.433 98.2628 PRESSAVG: 347160 -16.0639 -199.064 125.175 -88.0378 213.194 -99.9943 23.2327 -150.22 -190.631 GPRESSAVG: 347160 -17.5969 -203.53 126.635 -74.8805 223.285 -92.3796 28.7932 -147.815 -198.41 TIMING: 347160 CPU: 1051.81, 0.00293904/step Wall: 1051.81, 0.00293903/step, 0.124778 hours remaining, 207.253906 MB of memory in use. ENERGY: 347160 758.7538 2054.2382 1972.3635 108.6055 -206516.8179 18078.2919 116.4610 0.0000 34408.4252 -149019.6788 300.4973 -183428.1040 -148918.9457 298.9339 127.3194 161.4869 555746.5641 2.1666 2.4262 PRESSURE: 347200 12.4461 -401.582 2.36034 -310.383 -34.863 221.827 -38.0268 15.2654 -224.251 GPRESSURE: 347200 81.6641 -371.953 -12.3768 -258.122 -28.5288 219.213 -70.5836 34.4525 -198.777 PRESSAVG: 347200 142.814 -134.458 24.7781 -28.0342 -20.4019 229.062 -48.095 27.1188 -83.6775 GPRESSAVG: 347200 146.752 -128.754 16.5869 -37.5706 -24.8465 225.328 -51.5464 31.0572 -83.4782 TIMING: 347200 CPU: 1051.93, 0.00297689/step Wall: 1051.93, 0.00297689/step, 0.126353 hours remaining, 207.253906 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: 347200 773.6220 2051.5854 1975.4502 132.3120 -206404.1156 17859.6587 115.4182 0.0000 34525.9596 -148970.1094 301.5238 -183496.0690 -148870.2947 300.2624 -82.2228 -48.5472 556059.4225 12.9116 12.8091 PRESSURE: 347240 20.6936 -36.421 -157.933 -20.5631 -259.052 115.403 -129.681 -54.3339 -321.478 GPRESSURE: 347240 72.2116 32.3613 -142.176 -1.03738 -198.348 165.784 -131.033 -117.12 -341.526 PRESSAVG: 347240 154.952 -126.622 -74.2509 -69.4808 97.4704 166.583 -90.7049 -27.3008 -195.029 GPRESSAVG: 347240 150.485 -120.086 -71.7448 -67.4846 98.303 172.655 -85.9948 -41.3856 -190.876 TIMING: 347240 CPU: 1052.05, 0.00292727/step Wall: 1052.05, 0.00292727/step, 0.124214 hours remaining, 207.253906 MB of memory in use. ENERGY: 347240 755.7756 2156.9155 1978.6630 104.2208 -206053.8160 17702.5419 117.0766 0.0000 34126.7509 -149111.8717 298.0374 -183238.6226 -149019.4178 299.6604 -186.6122 -155.8876 557580.5765 19.1311 19.3042 PRESSURE: 347280 26.3441 -71.8389 -159.465 -78.4563 -226.512 88.8141 -69.9593 -11.7828 -193.735 GPRESSURE: 347280 22.4765 -144.645 -237.868 -54.6108 -163.03 20.1254 -42.1801 -16.3929 -148.297 PRESSAVG: 347280 102.693 -22.9885 -84.6967 -24.5892 -38.0079 44.1153 -19.2195 -97.8577 -113.08 GPRESSAVG: 347280 107.069 -32.3194 -83.1245 -23.2455 -36.4794 26.6814 -23.0072 -89.5601 -119.833 TIMING: 347280 CPU: 1052.16, 0.00292285/step Wall: 1052.16, 0.00292285/step, 0.123994 hours remaining, 207.253906 MB of memory in use. ENERGY: 347280 723.8465 2121.1498 1993.4245 99.8775 -205764.7571 17651.3248 119.9842 0.0000 33957.1988 -149097.9510 296.5567 -183055.1498 -149002.8601 298.3500 -131.3009 -96.2837 557941.2924 -16.1316 -16.4145 PRESSURE: 347320 -91.84 151.618 -120.069 153.863 -157.528 -89.2744 9.33244 -60.7784 -292.284 GPRESSURE: 347320 -75.0874 107.929 -196.823 133.995 -116.712 -103.113 92.3194 -82.7294 -239.702 PRESSAVG: 347320 24.4481 38.6179 -103.979 47.2876 -76.1732 -23.2872 16.8483 -54.0083 -19.838 GPRESSAVG: 347320 22.7704 36.7403 -111.326 43.6893 -80.0017 -11.0544 26.2402 -55.598 -14.3001 TIMING: 347320 CPU: 1052.28, 0.00294087/step Wall: 1052.28, 0.00294087/step, 0.124725 hours remaining, 207.253906 MB of memory in use. ENERGY: 347320 738.2981 2122.5678 1993.6340 108.9562 -205979.0561 17617.7670 120.3146 0.0000 34327.8630 -148949.6555 299.7938 -183277.5185 -148849.6097 299.2522 -180.5507 -143.8336 556908.8326 -23.8544 -23.8438 PRESSURE: 347360 -143.855 -20.8786 90.0773 -29.822 -349.696 -53.2705 54.677 99.9765 -441.434 GPRESSURE: 347360 -118.885 -48.1852 81.458 75.8577 -325.215 -14.0264 -3.12014 72.8401 -375.869 PRESSAVG: 347360 62.0312 26.6558 -39.4611 16.3622 93.6085 -84.6039 8.98441 11.5293 -85.6748 GPRESSAVG: 347360 63.2123 23.0997 -38.1661 20.066 91.65 -80.4712 3.89541 9.55087 -86.4313 TIMING: 347360 CPU: 1052.4, 0.00289154/step Wall: 1052.4, 0.00289155/step, 0.122602 hours remaining, 207.253906 MB of memory in use. ENERGY: 347360 784.8245 2060.1414 1991.0912 119.7976 -205941.6498 17462.1944 108.9162 0.0000 34374.6063 -149040.0782 300.2020 -183414.6845 -148943.1350 299.6975 -311.6615 -273.3229 557604.1792 23.3216 22.8103 PRESSURE: 347400 -72.0539 -71.9595 -47.8566 -78.6437 114.042 20.6336 -128.702 187.051 -9.64375 GPRESSURE: 347400 -75.6069 -104.731 8.79308 -40.0177 212.08 -21.4092 -122.821 171.878 -8.29884 PRESSAVG: 347400 -31.6379 -9.58288 64.1844 -11.8865 16.3519 -93.6122 -3.97489 69.1274 -108.223 GPRESSAVG: 347400 -32.0255 -3.82034 65.9953 -8.49938 18.1567 -119.092 -3.10779 78.6926 -108.213 TIMING: 347400 CPU: 1052.51, 0.00292936/step Wall: 1052.51, 0.00292936/step, 0.124172 hours remaining, 207.253906 MB of memory in use. ENERGY: 347400 760.2893 2039.9396 1963.7740 111.3674 -206166.5303 17820.7191 115.7073 0.0000 34256.3493 -149098.3844 299.1692 -183354.7336 -148998.7171 299.3886 10.7816 42.7246 557086.7570 -41.1698 -40.6940 PRESSURE: 347440 82.3871 -42.0629 -42.4756 -67.6345 186.002 -113.305 -91.9701 34.6444 61.5616 GPRESSURE: 347440 45.8809 65.6102 -76.5338 -8.21066 207.882 -57.3541 -47.3617 47.89 188.575 PRESSAVG: 347440 11.614 -37.8047 -57.728 -45.2582 149.409 -90.6171 -119.989 72.735 -108.943 GPRESSAVG: 347440 13.3814 -44.0273 -58.4381 -44.9138 145.005 -75.8749 -114.633 69.2908 -106.936 TIMING: 347440 CPU: 1052.63, 0.00294534/step Wall: 1052.63, 0.00294533/step, 0.124817 hours remaining, 207.253906 MB of memory in use. ENERGY: 347440 716.4245 2107.9158 1967.7887 120.1445 -206339.9919 18022.0943 113.2398 0.0000 34161.3127 -149131.0716 298.3392 -183292.3843 -149037.7236 298.0958 109.9837 147.4458 556511.2462 17.3598 17.1500 PRESSURE: 347480 193.088 21.4463 -209.296 -24.4738 -166.669 -162.635 -210.197 -111.812 -32.3604 GPRESSURE: 347480 243.852 59.7918 -198.671 26.481 -164.765 -216.395 -233.069 -96.2429 22.8646 PRESSAVG: 347480 -34.9018 69.5395 -60.5962 26.1775 -32.1598 24.9634 -92.644 120.402 82.2761 GPRESSAVG: 347480 -33.4218 76.2119 -61.771 31.2251 -32.1142 34.6252 -96.3896 111.7 80.4838 TIMING: 347480 CPU: 1052.75, 0.00288137/step Wall: 1052.75, 0.00288138/step, 0.122074 hours remaining, 207.253906 MB of memory in use. ENERGY: 347480 748.8900 2098.9182 1999.0622 115.0970 -206220.2432 17849.5574 112.9812 0.0000 34199.2285 -149096.5087 298.6704 -183295.7372 -149001.2395 298.4606 -1.9805 33.9841 556770.5485 5.0715 4.9826 PRESSURE: 347520 -199.451 -20.1828 -24.8625 -62.8432 80.0454 48.9563 78.7759 -4.74495 253.752 GPRESSURE: 347520 -188.754 45.639 -110.867 -95.7199 135.836 117.869 118.499 -18.9265 297.231 PRESSAVG: 347520 41.405 49.9813 -33.5585 -2.39479 53.0388 -45.7732 19.7878 -56.6885 16.8253 GPRESSAVG: 347520 39.2362 48.8259 -28.5594 -9.19238 57.1387 -50.4158 23.2107 -51.8602 14.7712 TIMING: 347520 CPU: 1052.86, 0.00294564/step Wall: 1052.86, 0.00294564/step, 0.124764 hours remaining, 207.484375 MB of memory in use. ENERGY: 347520 703.8004 2122.5470 1955.0865 100.0644 -205987.6176 17646.4564 110.1728 0.0000 34263.1685 -149086.3215 299.2288 -183349.4899 -148991.7356 299.0965 44.7821 81.4377 556647.7346 37.0897 37.0487 PRESSURE: 347560 205.22 45.3778 -112.49 55.654 -119.341 -48.8935 8.57493 -167.682 -8.78401 GPRESSURE: 347560 225.82 58.0928 -205.392 72.6253 -69.0493 -7.57522 78.951 -164.821 17.2778 PRESSAVG: 347560 -29.6994 -55.7999 -124.941 -69.4855 -0.25231 -19.6719 -4.7211 -114.409 80.0285 GPRESSAVG: 347560 -29.5197 -49.2297 -134.157 -74.3207 1.40608 -25.3076 -7.10877 -110.414 77.5168 TIMING: 347560 CPU: 1052.98, 0.00293212/step Wall: 1052.98, 0.00293212/step, 0.124159 hours remaining, 207.484375 MB of memory in use. ENERGY: 347560 748.6778 2057.5368 1974.8468 122.0875 -205734.1194 17637.9806 111.0554 0.0000 34033.8125 -149048.1220 297.2257 -183081.9345 -148948.0151 298.0656 25.6984 58.0162 556915.6527 16.6923 16.4677 PRESSURE: 347600 -168.126 -29.9923 -67.3243 -14.5559 -41.6784 86.1037 120.199 -60.1489 -312.879 GPRESSURE: 347600 -148.909 -50.3347 -122.995 11.4815 -16.8834 228.421 187.523 -139.674 -255.339 PRESSAVG: 347600 -105.697 35.2552 -135.857 48.1058 20.1584 79.3503 15.8211 -63.9709 5.86397 GPRESSAVG: 347600 -100.299 19.3288 -137.478 59.0874 13.2308 89.644 20.5816 -72.1724 6.496 TIMING: 347600 CPU: 1053.1, 0.00291853/step Wall: 1053.1, 0.00291854/step, 0.123551 hours remaining, 207.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 347600 762.6196 2073.9966 1969.0114 106.5715 -206262.8527 17892.6292 114.7435 0.0000 34312.6005 -149030.6804 299.6605 -183343.2809 -148935.5201 298.3754 -174.2279 -140.3771 557010.6952 -26.5581 -26.8575 PRESSURE: 347640 -189.306 -211.586 -178.254 -180.485 -41.2072 -47.5124 -11.5005 -160.063 -262.711 GPRESSURE: 347640 -109.245 -249.641 -202.41 -83.0885 -54.9897 -79.2831 47.4064 -215.628 -231.573 PRESSAVG: 347640 23.3353 -78.0935 -110.333 -50.0085 91.9138 35.9544 72.6857 -82.3211 10.3715 GPRESSAVG: 347640 20.2667 -74.8223 -98.0626 -49.4576 98.3844 20.5423 69.118 -75.912 7.22202 TIMING: 347640 CPU: 1053.22, 0.00292822/step Wall: 1053.22, 0.00292822/step, 0.123929 hours remaining, 207.484375 MB of memory in use. ENERGY: 347640 716.3112 2087.5787 1967.2152 116.6079 -205774.4033 17518.6928 118.5706 0.0000 34170.1784 -149079.2486 298.4167 -183249.4270 -148980.2856 298.7841 -164.4083 -131.9360 557974.0846 41.8735 41.9577 PRESSURE: 347680 -126.691 84.6403 -35.2196 94.2628 -123.291 70.5956 17.7868 -135.144 -159.118 GPRESSURE: 347680 -103.314 85.3159 -20.8766 106.53 -88.2734 194.883 -10.1304 -170.297 -121.412 PRESSAVG: 347680 -46.6008 -6.08362 -43.9657 20.0975 -38.7228 132.96 77.5329 -11.3838 24.3511 GPRESSAVG: 347680 -49.021 -2.85378 -51.4993 16.9156 -45.6073 145.803 73.9604 -19.8294 32.6116 TIMING: 347680 CPU: 1053.33, 0.00286367/step Wall: 1053.33, 0.00286367/step, 0.121165 hours remaining, 207.484375 MB of memory in use. ENERGY: 347680 747.0302 2101.3351 1956.8572 110.7051 -205968.6973 17741.9409 111.8644 0.0000 34199.1367 -148999.8276 298.6696 -183198.9643 -148913.4287 299.6354 -136.3665 -104.3333 558176.2013 -20.3242 -20.6722 PRESSURE: 347720 87.4192 -59.7745 86.3806 -100.627 193.05 57.383 51.2753 -239.696 -47.5607 GPRESSURE: 347720 73.7193 -160.148 90.9068 -97.4862 235.847 85.1393 45.778 -314.954 13.2406 PRESSAVG: 347720 15.9819 -37.4436 86.9866 -64.1833 -3.52069 120.941 83.1698 -147.662 -105.079 GPRESSAVG: 347720 17.5561 -23.2928 92.0592 -70.1895 3.46399 114.204 80.6098 -142.613 -113.639 TIMING: 347720 CPU: 1053.45, 0.002898/step Wall: 1053.45, 0.002898/step, 0.122585 hours remaining, 207.484375 MB of memory in use. ENERGY: 347720 708.3571 2118.4115 1964.2672 95.6209 -206115.0226 17825.1902 114.7865 0.0000 34346.3178 -148942.0714 299.9549 -183288.3892 -148845.5770 299.6640 77.6362 107.6022 558468.8802 -30.8725 -30.8729 PRESSURE: 347760 -35.5475 80.9955 128.437 75.9582 70.9987 26.318 40.6052 -139.976 -207.178 GPRESSURE: 347760 -52.3377 54.9222 87.5163 75.0481 136.099 82.1833 -37.4509 -80.1999 -142.779 PRESSAVG: 347760 -57.3027 13.7958 146.118 -8.99259 95.0956 208.247 85.8947 -45.0399 -92.885 GPRESSAVG: 347760 -60.2355 -6.46361 132.071 -5.8608 93.0911 208.717 98.5597 -36.968 -85.6175 TIMING: 347760 CPU: 1053.56, 0.00292816/step Wall: 1053.56, 0.00292816/step, 0.123829 hours remaining, 207.484375 MB of memory in use. ENERGY: 347760 747.4091 2097.3123 1971.1664 105.8746 -206282.9462 17853.7220 121.4346 0.0000 34468.5201 -148917.5072 301.0222 -183386.0273 -148823.5406 300.5740 -57.2423 -19.6727 558677.9144 -18.3640 -17.5873 PRESSURE: 347800 100.967 -45.4273 53.7085 -62.6125 -175.84 23.1779 4.32927 19.8195 200.852 GPRESSURE: 347800 152.44 -22.1755 103.323 -101.177 -131.581 4.63005 -46.3767 67.8732 210.181 PRESSAVG: 347800 -27.5927 -25.2344 109.998 -33.7711 -5.66541 6.60483 18.3084 -56.452 28.762 GPRESSAVG: 347800 -22.563 -19.0113 129.071 -24.6203 -6.38723 2.81061 7.10179 -45.7548 23.3439 TIMING: 347800 CPU: 1053.68, 0.00292465/step Wall: 1053.68, 0.00292465/step, 0.123648 hours remaining, 207.484375 MB of memory in use. ENERGY: 347800 708.1151 2070.2851 1983.6826 117.9145 -206014.3640 17848.0760 121.1863 0.0000 34231.6907 -148933.4138 298.9539 -183165.1045 -148842.1873 299.5053 41.9932 77.0134 558307.3832 -1.4987 -1.8688 PRESSURE: 347840 102.659 -33.6593 -91.8206 -97.0857 226.094 -151.699 -93.6128 -45.272 -163.499 GPRESSURE: 347840 147.738 -30.0115 -42.4753 -129.234 215.086 -115.837 -170.65 55.2572 -90.9942 PRESSAVG: 347840 -4.56221 76.0094 -42.9369 34.1124 24.3799 -34.2198 -58.4043 11.0294 35.4087 GPRESSAVG: 347840 -14.1221 76.0408 -37.2693 26.4282 25.3519 -33.11 -55.6344 7.09381 44.3832 TIMING: 347840 CPU: 1053.8, 0.00294552/step Wall: 1053.8, 0.00294552/step, 0.124497 hours remaining, 207.484375 MB of memory in use. ENERGY: 347840 713.3442 2056.2079 1939.6934 108.2280 -206018.3636 17913.3402 113.1845 0.0000 34317.9809 -148856.3845 299.7075 -183174.3654 -148762.2602 299.4449 55.0849 90.6101 558121.8732 18.4088 18.5377 PRESSURE: 347880 -168.61 179.665 19.5367 31.7809 -152.026 -121.43 27.2779 101.922 -21.9274 GPRESSURE: 347880 -144.235 198.043 8.71112 63.7485 -95.6205 -95.0901 58.0783 50.9574 -5.93784 PRESSAVG: 347880 -23.5645 52.9673 -35.9539 -55.8094 -52.5643 -151.015 -41.2444 22.6981 104.193 GPRESSAVG: 347880 -22.9203 53.5095 -49.5912 -56.8282 -49.2521 -155.498 -37.3251 15.2247 98.7911 TIMING: 347880 CPU: 1053.92, 0.00292763/step Wall: 1053.92, 0.00292763/step, 0.123709 hours remaining, 207.484375 MB of memory in use. ENERGY: 347880 736.9366 2135.0051 1982.2055 118.5352 -205768.3131 17702.1691 125.0583 0.0000 34119.3900 -148849.0133 297.9731 -182968.4033 -148755.5037 299.4724 -114.1878 -81.9309 559592.9273 9.3546 8.8729 PRESSURE: 347920 -119.598 -41.9219 143.995 -168.637 -23.6742 -128.457 109.558 10.9057 28.798 GPRESSURE: 347920 -78.5749 -117.959 191.301 -137.072 -22.7717 -110.357 52.9441 38.2129 86.4349 PRESSAVG: 347920 3.73426 44.0325 13.3215 -95.7661 -115.839 -139.912 -4.48565 50.6673 103.963 GPRESSAVG: 347920 7.69922 34.5083 13.6446 -90.7343 -120.308 -135.675 -1.82862 50.5558 104.465 TIMING: 347920 CPU: 1054.03, 0.00291659/step Wall: 1054.03, 0.00291659/step, 0.12321 hours remaining, 207.484375 MB of memory in use. ENERGY: 347920 760.2109 2059.5862 2000.8833 112.8001 -206155.2309 18000.9513 116.2371 0.0000 34285.0833 -148819.4786 299.4202 -183104.5619 -148724.4258 299.5477 -38.1580 -4.9705 558459.2956 -2.7141 -2.7147 PRESSURE: 347960 -20.8882 50.0772 -37.6954 -28.7935 -116.537 21.9629 -94.8874 68.0841 -356.533 GPRESSURE: 347960 -51.6316 74.9544 9.66959 2.25465 -82.5446 15.6406 -136.912 50.0374 -259.199 PRESSAVG: 347960 -46.9179 37.9204 72.8701 -68.816 121.39 23.95 31.1207 109.38 -22.0916 GPRESSAVG: 347960 -43.3322 49.8504 66.5522 -74.1931 122.127 21.1404 31.5302 107.09 -25.4189 TIMING: 347960 CPU: 1054.15, 0.00292926/step Wall: 1054.15, 0.00292926/step, 0.123712 hours remaining, 207.484375 MB of memory in use. ENERGY: 347960 763.9134 2099.5267 1967.6730 110.9616 -205833.3085 17803.0726 104.8832 0.0000 34218.7579 -148764.5200 298.8409 -182983.2779 -148668.6510 299.7707 -164.6528 -131.1250 559187.6519 17.4603 17.7921 PRESSURE: 348000 48.1893 -127.87 -98.446 -64.4244 105.927 211.697 -75.3416 182.012 -39.1938 GPRESSURE: 348000 78.0313 -77.7683 -78.0208 -129.219 119.706 143.588 -39.25 228.194 17.0335 PRESSAVG: 348000 -19.9729 -37.7625 -2.1425 -49.0509 -7.44214 9.44766 -19.1909 19.9229 -41.9736 GPRESSAVG: 348000 -20.4501 -47.3563 3.35832 -36.3979 -8.19989 13.6958 -22.972 24.2776 -40.7148 TIMING: 348000 CPU: 1054.27, 0.00297101/step Wall: 1054.27, 0.00297101/step, 0.125443 hours remaining, 207.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 348000 726.0781 2049.2356 1995.0213 121.3171 -205979.9620 18025.7551 108.3645 0.0000 34166.0258 -148788.1645 298.3804 -182954.1903 -148688.9205 299.2400 38.3075 71.5903 559099.4414 -23.1295 -23.1216 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 348000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 348000 WRITING COORDINATES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 348000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 348040 6.01438 22.955 -77.4306 156.311 178.819 -71.023 -2.62416 -71.2196 31.9063 GPRESSURE: 348040 48.3585 -63.6048 38.6573 266.663 199.39 -28.2358 -11.309 1.44364 64.6232 PRESSAVG: 348040 -69.4565 -92.5739 14.9262 20.998 149.799 141.156 78.3055 123.543 -28.862 GPRESSAVG: 348040 -64.6644 -78.4465 12.458 12.9186 149.042 153.254 73.1518 125.215 -32.8117 TIMING: 348040 CPU: 1054.67, 0.0100899/step Wall: 1054.67, 0.0100899/step, 0.425905 hours remaining, 207.484375 MB of memory in use. ENERGY: 348040 739.5745 2110.7382 1974.3725 112.4394 -206237.1387 18076.9559 126.5102 0.0000 34269.0323 -148827.5156 299.2800 -183096.5479 -148730.2403 299.8205 72.2467 104.1239 558766.4092 17.1602 17.1886 PRESSURE: 348080 275.984 21.8494 -56.5868 131.008 220.677 43.3507 6.37878 25.6911 180.334 GPRESSURE: 348080 279.717 83.4899 -42.9492 137.491 256.707 50.6713 -7.69234 46.3184 241.942 PRESSAVG: 348080 67.1712 24.8959 -64.117 150.12 -17.6604 -4.73905 0.691569 -10.3526 -76.3405 GPRESSAVG: 348080 58.4071 23.3959 -71.9444 153.617 -16.2617 -16.4251 10.3278 -12.013 -69.8666 TIMING: 348080 CPU: 1054.79, 0.00290492/step Wall: 1054.79, 0.00290492/step, 0.122588 hours remaining, 207.484375 MB of memory in use. ENERGY: 348080 689.0388 2044.8854 1978.4964 109.8607 -205978.9401 18036.7161 119.9319 0.0000 34224.8857 -148775.1250 298.8944 -183000.0107 -148680.6965 299.5376 225.6651 259.4555 557825.9168 -8.9432 -9.2404 PRESSURE: 348120 -51.9721 -135.939 -70.8584 -59.3428 11.5127 -82.8166 -72.9449 -47.3193 -67.2634 GPRESSURE: 348120 -23.6832 -161.052 -37.1402 -144.778 -8.37281 -60.0654 -13.1476 -59.7878 33.1994 PRESSAVG: 348120 -49.5253 -156.676 -112.016 -63.6343 54.1053 -59.3751 -84.3792 -64.8073 37.8376 GPRESSAVG: 348120 -50.4996 -156.056 -95.1481 -84.4629 57.5387 -55.8952 -91.9329 -70.2424 36.0473 TIMING: 348120 CPU: 1054.91, 0.00293418/step Wall: 1054.91, 0.00293418/step, 0.12379 hours remaining, 207.484375 MB of memory in use. ENERGY: 348120 712.0523 2029.1254 1983.9517 115.7089 -205950.4785 17756.0238 115.5598 0.0000 34377.6756 -148860.3809 300.2288 -183238.0565 -148765.0048 299.4909 -35.9076 0.3811 557680.5627 14.1392 14.3621 PRESSURE: 348160 145.987 -132.225 -204.033 -93.9717 234.132 108.214 -172.253 239.364 297.646 GPRESSURE: 348160 163.68 -165.135 -277.908 -39.9975 262.466 67.4183 -144.384 262.008 352.75 PRESSAVG: 348160 -33.7615 -80.4312 -39.8246 -18.781 13.069 19.6366 -31.5367 94.7394 78.373 GPRESSAVG: 348160 -26.4608 -96.7055 -44.8143 -8.85949 6.56945 26.6588 -33.9823 96.5247 77.7081 TIMING: 348160 CPU: 1055.02, 0.00296236/step Wall: 1055.02, 0.00296235/step, 0.124946 hours remaining, 207.484375 MB of memory in use. ENERGY: 348160 704.9081 2063.9817 1952.1212 112.8437 -205930.8973 18019.0936 114.5743 0.0000 34094.8840 -148868.4908 297.7591 -182963.3748 -148782.2255 300.4034 225.9218 259.6321 557639.5167 19.2268 19.2722 PRESSURE: 348200 148.016 67.7058 -90.6448 20.7598 18.3851 -11.0978 -22.8591 145.254 101.595 GPRESSURE: 348200 192.328 18.5456 -91.9978 -60.719 11.8584 -61.1373 -67.1283 130.324 156.274 PRESSAVG: 348200 -54.6237 -24.9207 -44.9317 -30.8786 -62.6431 -52.5901 4.74205 100.114 166.564 GPRESSAVG: 348200 -58.3648 -6.47036 -55.2945 -34.5448 -61.8237 -65.3419 18.1016 97.26 168.734 TIMING: 348200 CPU: 1055.14, 0.00292702/step Wall: 1055.14, 0.00292702/step, 0.123423 hours remaining, 207.484375 MB of memory in use. ENERGY: 348200 757.5040 1992.8114 1987.2355 125.8190 -206119.5243 18008.3152 108.5228 0.0000 34206.6787 -148932.6377 298.7354 -183139.3163 -148840.6116 299.2189 89.3322 120.1537 557629.5061 16.4322 16.1817 PRESSURE: 348240 -357.799 -47.0714 -2.58696 -138.614 50.0133 -175.15 71.2595 48.937 134.557 GPRESSURE: 348240 -331.404 14.0511 -113.444 -124.29 76.9925 -223.055 85.5609 -70.3122 180.032 PRESSAVG: 348240 -67.8233 -30.1386 -51.7197 -109.391 -45.5853 -143.144 18.9888 58.2565 91.3264 GPRESSAVG: 348240 -68.8693 -40.5093 -49.155 -97.3036 -38.3727 -137.57 7.30106 57.9381 84.9632 TIMING: 348240 CPU: 1055.26, 0.00294098/step Wall: 1055.26, 0.00294098/step, 0.123979 hours remaining, 207.484375 MB of memory in use. ENERGY: 348240 707.7869 2045.0801 1971.2888 106.5476 -206168.7730 17848.4784 115.7679 0.0000 34448.8512 -148924.9720 300.8504 -183373.8232 -148817.7274 299.6419 -57.7431 -24.7930 558107.1562 -7.3607 -7.4262 PRESSURE: 348280 -70.9363 147.886 -147.22 59.0733 -109.697 -160.058 22.1868 11.0096 -31.7093 GPRESSURE: 348280 20.3666 171.222 -167.296 16.3621 -114.648 -214.712 75.0549 100.786 -9.11474 PRESSAVG: 348280 -114.201 93.8255 -118.405 4.90601 10.6094 -188.35 3.63924 3.93665 -36.1125 GPRESSAVG: 348280 -120.89 100.734 -111.134 6.04068 4.40226 -197.422 1.01702 5.3162 -21.4628 TIMING: 348280 CPU: 1055.38, 0.00293725/step Wall: 1055.38, 0.00293724/step, 0.123789 hours remaining, 207.484375 MB of memory in use. ENERGY: 348280 712.7871 2061.0659 1975.3421 102.5677 -206041.0453 17813.1678 123.3258 0.0000 34346.3784 -148906.4106 299.9555 -183252.7890 -148810.7633 300.1872 -70.7809 -34.4655 558339.5363 -46.5681 -45.9837 LDB: ============= START OF LOAD BALANCING ============== 1058.79 LDB: ============== END OF LOAD BALANCING =============== 1058.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1058.79 PRESSURE: 348320 333.813 51.3177 -152.748 -13.2631 -15.958 -63.8822 31.9685 9.40148 232.6 GPRESSURE: 348320 383.947 169.324 -231.991 -52.8851 2.36142 -116.555 84.3988 28.2769 258.27 PRESSAVG: 348320 81.0543 131.746 -245.734 45.1123 1.88546 -121.641 -66.9198 10.6911 -48.6093 GPRESSAVG: 348320 91.7868 134.983 -255.737 38.6909 -0.234772 -114.366 -58.041 6.28051 -57.9064 TIMING: 348320 CPU: 1055.5, 0.0029839/step Wall: 1055.5, 0.0029839/step, 0.125722 hours remaining, 206.386719 MB of memory in use. ENERGY: 348320 728.1910 1996.5045 1957.6984 109.0590 -206165.4110 17995.7230 123.8273 0.0000 34265.4713 -148988.9366 299.2489 -183254.4079 -148886.5192 299.2830 183.4853 214.8595 557883.5709 11.4435 11.2152 PRESSURE: 348360 -90.4625 70.5735 -109.197 26.0038 94.9467 -8.40357 48.0073 -21.8923 240.377 GPRESSURE: 348360 -48.9681 118.33 -103.838 34.223 164.019 -66.5148 51.3478 19.5191 242.319 PRESSAVG: 348360 29.8022 61.7303 -189.558 24.6208 11.1397 -74.296 -12.7047 -42.7527 -25.2416 GPRESSAVG: 348360 25.9699 49.87 -181.581 30.7827 10.4488 -69.9381 -18.0037 -42.327 -21.9129 TIMING: 348360 CPU: 1055.61, 0.00293765/step Wall: 1055.61, 0.00293765/step, 0.12374 hours remaining, 206.386719 MB of memory in use. ENERGY: 348360 744.1739 2047.0290 1953.1031 112.4239 -206077.3340 17867.3101 118.4301 0.0000 34315.8916 -148918.9725 299.6892 -183234.8641 -148819.8513 298.8601 81.6205 119.1235 558179.9992 5.2334 4.8353 LDB: ============= START OF LOAD BALANCING ============== 1059.08 LDB: Largest compute 4827 load 0.028209 is 23.9% of average load 0.117794 LDB: Average compute 0.001722 is 1.5% of average load 0.117794 LDB: TIME 1059.08 LOAD: AVG 0.117794 MAX 0.161428 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.387 MB LDB: TIME 1059.08 LOAD: AVG 0.117794 MAX 0.161428 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.445 MB LDB: TIME 1059.08 LOAD: AVG 0.117794 MAX 0.161428 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1059.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1059.09 PRESSURE: 348400 -69.6311 7.80308 -135.565 -46.0298 168.816 126.535 -89.4564 -8.91181 -60.8345 GPRESSURE: 348400 -42.6209 50.7118 -183.866 -130.289 138.147 57.8864 -84.1592 -76.9192 41.3176 PRESSAVG: 348400 -70.6756 58.0123 -144.518 -4.55791 107.771 28.229 -32.1646 -53.3081 -62.6946 GPRESSAVG: 348400 -74.935 72.6049 -143.975 -15.4758 108.911 23.5364 -24.376 -55.5089 -59.8095 TIMING: 348400 CPU: 1055.74, 0.00315163/step Wall: 1055.74, 0.00315163/step, 0.132718 hours remaining, 205.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 348400 709.7776 2018.3239 1976.3672 108.0169 -205662.0946 17636.7750 108.1593 0.0000 34157.4682 -148947.2067 298.3057 -183104.6749 -148851.4929 298.3160 12.7833 45.6147 558562.7048 -8.5332 -8.6113 PRESSURE: 348440 -6.87744 -18.5023 154.065 -70.0449 89.9203 135.632 31.4071 -98.584 -77.1915 GPRESSURE: 348440 35.6308 24.1757 58.4128 -122.165 146.203 105.896 59.2295 -25.6063 -74.854 PRESSAVG: 348440 -9.45458 39.8757 48.7083 -3.32029 57.2687 158.532 -1.18378 -25.3772 16.1226 GPRESSAVG: 348440 -7.32023 37.8947 35.1222 3.87655 58.8332 169.7 -8.52129 -20.9201 11.9886 TIMING: 348440 CPU: 1055.86, 0.00292289/step Wall: 1055.86, 0.00292289/step, 0.123054 hours remaining, 206.132812 MB of memory in use. ENERGY: 348440 751.5712 2036.9784 1992.8281 111.0435 -206327.0094 17893.3325 116.2426 0.0000 34509.5384 -148915.4749 301.3804 -183425.0133 -148814.8184 299.2053 1.9504 35.6600 558028.5535 21.3122 21.1672 PRESSURE: 348480 -8.8854 -22.8022 131.436 26.8053 -72.0009 106.505 -19.138 -103.952 174.125 GPRESSURE: 348480 11.8421 -15.6598 39.1409 -2.01256 -35.426 32.2256 38.1277 -71.0344 213.576 PRESSAVG: 348480 28.145 55.5993 95.6993 49.808 -10.0066 163.957 -41.4317 -82.0519 112.706 GPRESSAVG: 348480 22.3289 56.288 108.297 44.4723 -2.81243 148.713 -31.4029 -76.0381 112.542 TIMING: 348480 CPU: 1055.97, 0.00292213/step Wall: 1055.97, 0.00292213/step, 0.122989 hours remaining, 206.132812 MB of memory in use. ENERGY: 348480 702.2576 2022.5512 1994.3700 113.6197 -206388.1336 17980.2319 104.3413 0.0000 34514.6428 -148956.1192 301.4250 -183470.7620 -148858.1435 300.1597 31.0795 63.3305 558431.3430 43.6149 44.0196 PRESSURE: 348520 -188.744 83.897 103.186 138.459 -300.58 123.169 -29.276 108.265 -63.1915 GPRESSURE: 348520 -241.225 173.234 74.1307 96.7934 -217.63 102.286 -29.2635 146.27 4.17218 PRESSAVG: 348520 -48.4799 -63.1527 222.165 -5.83668 -54.2661 -23.8689 75.7221 -120.348 86.9619 GPRESSAVG: 348520 -46.4646 -72.5161 218.681 -2.97271 -55.5479 -21.0211 62.2559 -131.029 85.6466 TIMING: 348520 CPU: 1056.09, 0.00298161/step Wall: 1056.09, 0.00298161/step, 0.12546 hours remaining, 206.132812 MB of memory in use. ENERGY: 348520 713.1715 2010.5836 1979.2837 111.3132 -205778.4585 17573.6626 113.2180 0.0000 34326.4749 -148950.7511 299.7816 -183277.2260 -148855.8387 299.9771 -184.1718 -151.5609 558581.3244 -5.2614 -5.4553 PRESSURE: 348560 16.3357 -79.7293 141.67 -31.688 15.7806 -16.5631 92.8841 116.26 240.709 GPRESSURE: 348560 34.3775 -49.9771 181.933 -28.4577 37.8166 26.6866 107.472 113.594 295.001 PRESSAVG: 348560 -65.3126 -103.178 132.064 -51.0868 -47.8008 102.914 37.5911 181.299 112.068 GPRESSAVG: 348560 -64.556 -97.5579 131.713 -42.8382 -48.7516 111.334 46.0607 187.05 113.038 TIMING: 348560 CPU: 1056.21, 0.00294734/step Wall: 1056.21, 0.00294734/step, 0.123985 hours remaining, 206.132812 MB of memory in use. ENERGY: 348560 712.3056 2010.0427 1980.7349 123.1326 -206149.1117 17937.8549 109.0309 0.0000 34352.2115 -148923.7987 300.0064 -183276.0102 -148839.1635 299.7393 90.9418 122.3984 556259.3943 -0.3484 -0.0899 PRESSURE: 348600 -64.8018 -78.436 146.871 -31.8027 170.12 -48.0234 158.584 153.239 90.5687 GPRESSURE: 348600 -26.8965 -90.99 104.581 -85.7296 201.795 0.370825 91.1782 73.3453 117.825 PRESSAVG: 348600 -33.1109 -36.7644 168.852 1.16008 -72.71 -112.954 161.299 61.6945 37.1478 GPRESSAVG: 348600 -31.2772 -47.9898 172.806 -5.91747 -72.2694 -124.961 156.604 65.6424 34.6707 TIMING: 348600 CPU: 1056.33, 0.00295033/step Wall: 1056.33, 0.00295033/step, 0.124078 hours remaining, 206.132812 MB of memory in use. ENERGY: 348600 727.1418 2020.0796 1964.9438 117.1580 -206170.0997 17987.7870 126.1000 0.0000 34273.3798 -148953.5097 299.3179 -183226.8895 -148865.0292 298.5167 65.2955 97.5745 556699.1858 -22.8911 -22.9586 PRESSURE: 348640 -50.0052 -35.5612 174.528 22.8872 -205.843 -166.91 88.8172 -85.9716 -150.496 GPRESSURE: 348640 -30.7429 3.94755 218.132 109.841 -151.622 -185.464 67.7201 -42.917 -124.625 PRESSAVG: 348640 20.844 -93.8802 170.07 -38.8788 -106.057 -50.7811 145.658 74.9299 60.3916 GPRESSAVG: 348640 23.4289 -76.2947 162.638 -41.5699 -107.724 -36.6576 148.543 77.2245 59.1266 TIMING: 348640 CPU: 1056.45, 0.00297112/step Wall: 1056.45, 0.00297112/step, 0.124919 hours remaining, 206.132812 MB of memory in use. ENERGY: 348640 745.6509 1991.9349 1955.2015 111.3543 -205853.8331 17738.1893 114.8987 0.0000 34226.4631 -148970.1405 298.9082 -183196.6036 -148866.0119 299.0707 -135.4482 -102.3299 557538.3875 -8.2739 -8.3895 PRESSURE: 348680 132.799 1.99245 -74.024 34.0239 7.48918 -0.852812 -134.882 52.0412 -56.8887 GPRESSURE: 348680 157.344 10.5465 -100.5 88.3309 49.012 -6.34802 -141.462 45.0533 -40.7504 PRESSAVG: 348680 12.4598 -14.3496 94.6735 34.6279 31.4013 -122.034 -1.99941 -50.9985 -119.848 GPRESSAVG: 348680 10.4201 -18.3101 100.893 42.3347 34.7681 -131.614 0.00501257 -56.6665 -120.757 TIMING: 348680 CPU: 1056.57, 0.00295801/step Wall: 1056.57, 0.00295801/step, 0.124335 hours remaining, 206.132812 MB of memory in use. ENERGY: 348680 720.9153 1984.2320 1960.6272 104.4555 -205858.9578 17715.1141 115.8833 0.0000 34276.9290 -148980.8014 299.3489 -183257.7304 -148887.5349 299.3966 27.7999 55.2017 557157.5166 -25.3291 -25.1894 PRESSURE: 348720 104.706 166.313 66.2198 114.895 282.585 -18.9214 99.8842 -61.7304 -47.8988 GPRESSURE: 348720 155.468 124.899 115.324 111.094 356.392 -48.4496 84.6132 -33.7921 -56.5852 PRESSAVG: 348720 -48.1748 169.824 -55.1695 159.198 110.608 -0.4241 -62.4477 -0.765252 -34.3985 GPRESSAVG: 348720 -44.2266 164.877 -61.8396 149.824 105.955 -2.9583 -64.0529 1.56543 -32.3407 TIMING: 348720 CPU: 1056.68, 0.0029592/step Wall: 1056.68, 0.0029592/step, 0.124352 hours remaining, 206.132812 MB of memory in use. ENERGY: 348720 726.8985 2035.5528 1971.9836 117.9201 -206182.8702 18025.4460 119.3481 0.0000 34172.5964 -149013.1247 298.4378 -183185.7211 -148921.8506 299.5478 113.1306 151.7582 556691.7357 9.3447 9.7958 PRESSURE: 348760 125.466 303.812 18.2122 138.179 161.12 151.977 90.1757 74.4058 145.092 GPRESSURE: 348760 146.105 252.351 -80.0495 155.149 202.267 23.8852 160.995 138.397 168.082 PRESSAVG: 348760 -89.4193 41.4337 9.64142 -74.4436 29.8844 167.63 73.8991 110.38 12.2666 GPRESSAVG: 348760 -92.1634 43.4872 15.1098 -69.1153 30.8634 165.82 66.4339 116.528 15.171 TIMING: 348760 CPU: 1056.8, 0.00290302/step Wall: 1056.8, 0.00290302/step, 0.121959 hours remaining, 206.132812 MB of memory in use. ENERGY: 348760 721.5411 2056.5834 1975.0301 102.7286 -206290.2795 17976.9558 115.0934 0.0000 34326.6440 -149015.7030 299.7831 -183342.3470 -148920.3043 299.5089 143.8926 172.1512 555951.5070 -15.7561 -15.3763 PRESSURE: 348800 5.71182 95.0856 65.5355 -25.4909 358.912 54.3886 80.1477 -23.5834 142.76 GPRESSURE: 348800 12.0124 129.803 30.5988 11.5061 373.014 76.0957 122.724 -92.2998 218.094 PRESSAVG: 348800 -128.597 132.888 79.703 -22.4375 120.083 129.096 124.37 53.4356 51.127 GPRESSAVG: 348800 -129.301 124.732 76.7163 -19.362 117.604 129.933 127.085 39.3156 54.1122 TIMING: 348800 CPU: 1056.92, 0.00292471/step Wall: 1056.92, 0.00292471/step, 0.122838 hours remaining, 206.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 348800 709.9030 2078.6779 1978.0306 107.1224 -206243.9821 18016.5150 113.3403 0.0000 34238.0863 -149002.3066 299.0097 -183240.3929 -148913.5573 299.2296 169.1280 201.0404 556149.9066 14.2041 14.1384 PRESSURE: 348840 -145.946 -14.6101 -82.0019 -47.134 -113.129 -0.585956 -20.0305 -8.63943 -249.063 GPRESSURE: 348840 -84.9141 43.8343 -84.2106 -36.5352 -120.292 -108.264 16.2244 70.8352 -206.042 PRESSAVG: 348840 -65.3784 54.4747 36.6331 -16.561 15.7769 54.9397 77.4983 -14.0548 -53.0429 GPRESSAVG: 348840 -63.7421 52.609 30.7307 -5.90776 15.0864 55.4105 81.9627 -10.2449 -53.2443 TIMING: 348840 CPU: 1057.04, 0.00296712/step Wall: 1057.04, 0.00296712/step, 0.124586 hours remaining, 206.132812 MB of memory in use. ENERGY: 348840 742.4926 2055.2681 1952.7472 109.6681 -205818.8871 17567.6443 107.1828 0.0000 34321.7499 -148962.1342 299.7404 -183283.8841 -148862.9734 299.4247 -169.3792 -137.0828 557723.3043 -34.2148 -33.9667 PRESSURE: 348880 198.9 3.31959 9.36163 18.9829 143.979 2.45545 33.6998 101.241 -39.1418 GPRESSURE: 348880 158.901 19.2023 -75.6413 -19.2578 249.239 -0.235032 47.3363 104.491 -1.56167 PRESSAVG: 348880 98.5975 44.9112 43.2121 35.6884 161.717 -58.031 88.2224 8.82937 -56.4646 GPRESSAVG: 348880 91.1537 47.2528 51.4735 22.0814 167.664 -50.2489 81.848 6.47262 -53.9929 TIMING: 348880 CPU: 1057.15, 0.00294888/step Wall: 1057.15, 0.00294888/step, 0.123787 hours remaining, 206.132812 MB of memory in use. ENERGY: 348880 719.1766 2039.6463 1963.0683 117.5237 -206099.2022 17980.1657 117.8033 0.0000 34256.4227 -148905.3956 299.1699 -183161.8182 -148805.5246 299.2634 101.2457 135.5263 557580.1747 67.9501 68.2749 PRESSURE: 348920 -193.103 -57.7331 -71.6768 -6.96805 51.4072 -309.179 -67.9269 -153.666 41.1319 GPRESSURE: 348920 -124.741 -2.93147 -42.7232 -17.8707 80.1498 -341.272 -100.761 -129.887 51.4243 PRESSAVG: 348920 -37.936 -84.6728 -4.94244 -46.3592 71.5686 -78.4262 12.1963 42.5318 -39.9446 GPRESSAVG: 348920 -34.6745 -79.7562 -4.963 -54.9205 73.2203 -78.1824 16.1249 45.1524 -45.1853 TIMING: 348920 CPU: 1057.27, 0.00293924/step Wall: 1057.27, 0.00293924/step, 0.12335 hours remaining, 206.132812 MB of memory in use. ENERGY: 348920 753.8540 2045.1775 1946.6402 116.9905 -206138.4926 17850.3651 122.3107 0.0000 34378.4644 -148924.6903 300.2357 -183303.1547 -148822.4091 299.0155 -33.5211 2.2777 557423.8159 -2.1040 -2.2132 PRESSURE: 348960 -163.332 146.421 42.3241 196.107 50.804 -154.512 -14.5306 17.5037 69.022 GPRESSURE: 348960 -97.2764 198.973 71.3323 164.129 158.462 -113.329 -34.2979 -41.2739 0.370533 PRESSAVG: 348960 -103.525 20.2696 51.396 82.5136 111.119 -201.752 17.73 -36.4271 -36.4256 GPRESSAVG: 348960 -102 13.9071 48.9791 93.2438 105.681 -202.729 17.5389 -31.4137 -33.0764 TIMING: 348960 CPU: 1057.39, 0.00291027/step Wall: 1057.39, 0.00291027/step, 0.122102 hours remaining, 206.132812 MB of memory in use. ENERGY: 348960 685.3792 2087.8824 1971.8400 118.5737 -205665.7784 17718.4479 117.1171 0.0000 33999.4595 -148967.0787 296.9257 -182966.5382 -148876.8020 299.1140 -14.5021 20.5187 557651.7053 -9.6106 -9.7986 WRITING VELOCITIES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 349000 WRITING COORDINATES TO RESTART FILE AT STEP 349000 FINISHED WRITING RESTART COORDINATES PRESSURE: 349000 -64.1062 -76.5081 -47.0935 -71.7185 65.9315 8.94913 -105.371 158.195 62.2995 GPRESSURE: 349000 -47.9162 -40.1481 -89.3326 10.4503 95.1171 19.7564 -107.01 77.7712 115.9 PRESSAVG: 349000 -72.5503 69.0709 -25.6529 89.3216 2.93464 -186.971 -89.5771 -16.9844 53.1731 GPRESSAVG: 349000 -72.8035 76.1631 -23.8266 91.9174 6.18888 -195.532 -92.0957 -22.5233 50.7839 TIMING: 349000 CPU: 1057.56, 0.00437201/step Wall: 1057.56, 0.00437201/step, 0.183381 hours remaining, 206.160156 MB of memory in use. ENERGY: 349000 724.6717 2076.3818 1964.8876 105.4360 -205911.4735 17838.4819 119.4677 0.0000 34144.5726 -148937.5742 298.1930 -183082.1468 -148837.6479 298.6541 21.3750 54.3670 556477.4534 -5.4809 -5.2769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 349000 PRESSURE: 349040 74.7291 103.262 235.301 61.731 -191.205 -128.592 163.49 -52.846 119.104 GPRESSURE: 349040 122.272 115.156 183.148 45.5986 -192.328 -4.59048 153.569 -124.435 185.789 PRESSAVG: 349040 -40.8753 81.6285 -13.165 55.0979 50.9419 -161.786 -78.7999 -56.0264 -13.6847 GPRESSAVG: 349040 -42.5589 85.958 -18.0137 48.8813 46.7214 -146.834 -73.8839 -65.6969 -8.77764 TIMING: 349040 CPU: 1057.68, 0.00298932/step Wall: 1057.68, 0.00298932/step, 0.125352 hours remaining, 206.160156 MB of memory in use. ENERGY: 349040 770.0483 1973.1130 1965.5467 101.0406 -206263.9415 17963.1662 112.2711 0.0000 34363.0533 -149015.7022 300.1011 -183378.7555 -148923.5943 299.1112 0.8760 38.5774 556472.3738 -1.2060 -1.5384 PRESSURE: 349080 40.8852 205.352 -157.579 159.133 197.981 -114.306 -182.904 -43.4797 -20.1769 GPRESSURE: 349080 90.8534 194.061 -264.541 165.955 176.807 -99.333 -91.796 -69.5335 52.6695 PRESSAVG: 349080 76.6091 -28.8186 116.869 -65.5517 -38.2466 -40.5114 76.526 28.7999 -43.3644 GPRESSAVG: 349080 72.4983 -34.9414 118.347 -60.9587 -35.2004 -54.6047 79.3399 52.3775 -41.4644 TIMING: 349080 CPU: 1057.8, 0.00292391/step Wall: 1057.8, 0.00292391/step, 0.122577 hours remaining, 206.160156 MB of memory in use. ENERGY: 349080 702.5613 2023.1233 1989.9572 111.0916 -206203.4318 17998.4720 108.6058 0.0000 34270.1995 -148999.4212 299.2902 -183269.6207 -148894.8542 299.3027 72.8964 106.7765 556869.9479 -1.6673 -1.3888 PRESSURE: 349120 -162.774 -36.3133 -60.9001 -69.7514 -116.994 127.384 -46.5011 158.123 -124.185 GPRESSURE: 349120 -143.431 -37.1438 -43.8023 -9.39914 -69.4991 192.839 -69.8466 81.058 -82.6634 PRESSAVG: 349120 -19.5619 -16.636 -60.626 -70.927 13.2517 28.5593 -65.8546 95.0184 -39.9793 GPRESSAVG: 349120 -11.9213 -12.9085 -61.3452 -69.6995 11.1021 35.0303 -76.6976 84.5562 -46.6533 TIMING: 349120 CPU: 1057.92, 0.00294595/step Wall: 1057.92, 0.00294595/step, 0.123468 hours remaining, 206.160156 MB of memory in use. ENERGY: 349120 764.4333 2074.3062 1987.5670 121.0873 -206394.5765 17920.6772 109.6615 0.0000 34395.9018 -149020.9423 300.3880 -183416.8441 -148924.5629 299.0932 -134.6511 -98.5313 556827.5076 -15.4298 -15.8242 PRESSURE: 349160 133.418 -12.4315 -260.911 -8.55997 340.889 311.155 -217.045 253.146 302.168 GPRESSURE: 349160 182.992 -7.87285 -228.808 -39.1738 349.346 275.177 -223.819 170.579 353.748 PRESSAVG: 349160 37.0386 33.3131 -23.473 19.1063 -7.38585 193.363 0.504779 162.428 -6.18465 GPRESSAVG: 349160 32.5276 39.3702 -17.4405 10.1839 -6.57307 195.063 2.67448 160.325 -3.28271 TIMING: 349160 CPU: 1058.03, 0.00291082/step Wall: 1058.03, 0.00291082/step, 0.121963 hours remaining, 206.160156 MB of memory in use. ENERGY: 349160 708.1673 2049.7888 1990.6855 109.5227 -206441.0891 18186.7547 114.3820 0.0000 34340.4753 -148941.3128 299.9039 -183281.7881 -148844.7968 300.1131 258.8248 295.3618 555755.9566 7.8227 7.5573 PRESSURE: 349200 91.3262 -135.78 -60.9757 -80.07 258.488 231.389 -10.0067 125.455 -200.475 GPRESSURE: 349200 163.118 -176.587 -198.393 -30.2145 260.744 271.63 29.9573 22.8126 -160.564 PRESSAVG: 349200 -50.4329 -121.392 -175.476 -88.5293 168.638 219.701 -130.265 134.072 -144.323 GPRESSAVG: 349200 -51.8581 -125.789 -172.676 -89.7419 171.486 222.588 -127.871 128.881 -146.133 TIMING: 349200 CPU: 1058.15, 0.00289457/step Wall: 1058.15, 0.00289457/step, 0.12125 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 349200 690.6054 2093.8448 1984.4341 127.2684 -206292.4626 17869.7671 122.9252 0.0000 34413.8436 -148989.7741 300.5447 -183403.6176 -148899.6754 299.1020 49.7795 87.7662 556691.5604 -8.7063 -8.8352 PRESSURE: 349240 -5.85829 -5.14136 -107.704 68.9291 45.0109 60.8851 -75.8455 5.69788 -76.2248 GPRESSURE: 349240 23.8579 7.45112 -88.1128 143.248 69.9593 58.3148 -86.4625 25.0429 -40.152 PRESSAVG: 349240 -42.3389 -107.432 -74.6272 -41.6775 131.521 116.198 -22.9549 32.4286 -254.206 GPRESSAVG: 349240 -41.3246 -109.706 -75.1959 -31.6513 133.338 110.592 -20.2776 32.1559 -257.137 TIMING: 349240 CPU: 1058.27, 0.00291133/step Wall: 1058.27, 0.00291132/step, 0.12192 hours remaining, 206.160156 MB of memory in use. ENERGY: 349240 740.3565 2110.9517 1973.7324 108.8862 -205972.9503 17759.6914 122.2626 0.0000 34183.1918 -148973.8776 298.5303 -183157.0695 -148878.2987 299.1890 -12.3574 17.8884 557067.1565 -55.0080 -55.0415 PRESSURE: 349280 124.748 -171.148 13.0872 -92.0931 -303.421 124.564 -52.6439 183.04 45.4638 GPRESSURE: 349280 186.401 -204.519 8.39846 -150.254 -243.424 126.719 -110.862 215.776 28.5268 PRESSAVG: 349280 47.8229 -109.478 -49.9181 -33.2417 6.83969 20.4053 -72.5606 22.6186 -119.907 GPRESSAVG: 349280 51.357 -111.955 -50.1414 -39.6531 1.69551 24.7461 -84.5356 32.3766 -119.431 TIMING: 349280 CPU: 1058.38, 0.00289638/step Wall: 1058.38, 0.00289638/step, 0.121262 hours remaining, 206.160156 MB of memory in use. ENERGY: 349280 715.0623 2049.6442 1990.7537 118.8431 -205980.5586 17703.1260 114.4169 0.0000 34353.0537 -148935.6587 300.0138 -183288.7124 -148842.4019 299.5600 -44.4030 -9.4987 556894.5289 -21.7481 -22.1261 PRESSURE: 349320 253.933 -8.74967 -16.9586 13.7727 -127.099 -169.581 -96.3359 -41.7904 56.3246 GPRESSURE: 349320 249.854 -24.3534 44.6638 120.656 -120.002 -119.672 -148.392 -60.0508 141.592 PRESSAVG: 349320 117.863 65.2701 102.52 121.572 14.9118 58.0808 26.7185 162.673 -80.798 GPRESSAVG: 349320 121.858 71.8118 101.239 129.461 13.3192 43.6953 32.4323 155.131 -85.7297 TIMING: 349320 CPU: 1058.5, 0.00290723/step Wall: 1058.5, 0.00290723/step, 0.121684 hours remaining, 206.160156 MB of memory in use. ENERGY: 349320 737.9412 2075.8948 1979.9538 106.2145 -206026.9159 17937.7719 118.4011 0.0000 34187.8223 -148882.9162 298.5708 -183070.7385 -148786.8390 299.4828 61.0528 90.4815 556711.2722 17.3254 16.4827 PRESSURE: 349360 63.3649 171.864 83.8411 140.855 13.6844 -301.672 7.51716 -144.033 -1.49862 GPRESSURE: 349360 94.215 230.519 -42.0711 41.7274 33.2485 -249.053 110.012 -194.185 53.4497 PRESSAVG: 349360 192.3 90.9522 185.292 88.4252 -155.023 -125.191 101.837 9.24298 -42.7726 GPRESSAVG: 349360 186.409 93.1955 177.357 81.3803 -158.015 -115.696 97.3952 9.20484 -34.7787 TIMING: 349360 CPU: 1058.61, 0.00290407/step Wall: 1058.61, 0.00290407/step, 0.121519 hours remaining, 206.160156 MB of memory in use. ENERGY: 349360 694.0007 2048.4611 1982.5750 100.7484 -206054.8335 17824.2163 117.2756 0.0000 34364.3955 -148923.1608 300.1128 -183287.5562 -148828.1407 298.7721 25.1836 60.3044 557071.9559 -1.8321 -2.1283 PRESSURE: 349400 -49.2171 137.744 282.415 67.7348 -48.3036 -86.3659 253.619 3.08283 182.388 GPRESSURE: 349400 23.7256 122.178 325.341 51.3219 -28.1859 -91.3723 219.837 -18.4523 185.288 PRESSAVG: 349400 -43.3543 71.9323 145.463 19.8873 -80.3951 -160.401 92.2953 -20.4156 45.9792 GPRESSAVG: 349400 -43.1207 61.3148 152.78 26.55 -74.0797 -162.901 104.147 -21.3061 40.2072 TIMING: 349400 CPU: 1058.73, 0.00292148/step Wall: 1058.73, 0.00292148/step, 0.122215 hours remaining, 206.160156 MB of memory in use. ENERGY: 349400 715.6925 2044.8131 1979.7220 119.9442 -206263.6462 17994.8185 115.3283 0.0000 34415.3126 -148878.0149 300.5575 -183293.3275 -148777.5630 300.3024 28.2892 60.2758 557747.3333 -25.9234 -25.6644 PRESSURE: 349440 267.163 -26.2472 90.4383 -61.231 -183.57 -173.656 43.8234 -213.585 307.192 GPRESSURE: 349440 262.244 -119.713 55.7643 -24.7734 -124.431 -148.239 35.3776 -200.564 356.508 PRESSAVG: 349440 81.5299 146.197 111.682 91.1591 -139.393 -58.8277 88.3484 -30.5765 163.439 GPRESSAVG: 349440 79.4994 150.336 106.874 80.4289 -139.256 -58.2753 91.2257 -29.022 165.584 TIMING: 349440 CPU: 1058.85, 0.00295054/step Wall: 1058.85, 0.00295054/step, 0.123398 hours remaining, 206.160156 MB of memory in use. ENERGY: 349440 760.3003 2041.3286 1973.5469 111.0424 -206047.4250 18004.8764 107.9900 0.0000 34218.3323 -148830.0080 298.8372 -183048.3404 -148734.1178 299.2964 130.2620 164.7736 558122.5863 35.1921 35.2756 PRESSURE: 349480 109.867 -150.5 216.742 -134.542 95.3255 204.819 171.833 77.0588 -15.4966 GPRESSURE: 349480 104.763 -99.0301 230.781 -84.0851 140.209 214.394 213.937 -9.41773 34.6357 PRESSAVG: 349480 -4.04275 -25.4389 113.817 -39.8602 -64.0516 -91.7856 60.9227 -184.713 3.29666 GPRESSAVG: 349480 -2.74881 -30.6247 112.707 -30.879 -66.4459 -90.6531 55.4452 -181.215 3.01973 TIMING: 349480 CPU: 1058.97, 0.00296741/step Wall: 1058.97, 0.00296741/step, 0.124071 hours remaining, 206.160156 MB of memory in use. ENERGY: 349480 753.6666 2078.9150 1946.5038 108.3144 -205950.8598 17903.1320 105.9497 0.0000 34262.1568 -148792.2214 299.2199 -183054.3783 -148702.0750 299.4757 63.2321 93.2027 558283.4486 -21.5992 -22.0583 PRESSURE: 349520 65.9343 53.0168 -0.465828 98.2297 178.12 100.702 -38.0557 -6.09096 65.512 GPRESSURE: 349520 130.099 30.1579 -50.8245 48.1773 177.035 101.626 11.2348 -123.895 105.268 PRESSAVG: 349520 27.0106 -71.941 86.0786 -36.3691 -52.0227 64.8518 56.085 -66.5904 78.5995 GPRESSAVG: 349520 28.0051 -70.0788 88.0063 -38.0368 -53.4541 67.3619 58.5662 -64.1903 80.7687 TIMING: 349520 CPU: 1059.08, 0.00289806/step Wall: 1059.08, 0.00289806/step, 0.121139 hours remaining, 206.160156 MB of memory in use. ENERGY: 349520 739.5626 2097.5781 1976.9713 107.9826 -206158.2057 17867.5677 100.5264 0.0000 34453.1582 -148814.8590 300.8880 -183268.0171 -148717.3680 300.2883 103.1889 137.4672 557214.0007 17.8625 18.4399 PRESSURE: 349560 -100.482 -158.632 6.46724 -134.371 -76.9554 -89.033 -56.2917 -134.795 0.625961 GPRESSURE: 349560 -57.5298 -129.725 -12.4356 -190.11 -67.6757 -53.5123 -8.98368 -237.539 36.3457 PRESSAVG: 349560 76.1469 -51.4934 120.735 -17.1172 -17.7884 -28.0913 63.0257 -103.386 61.6577 GPRESSAVG: 349560 73.6371 -57.0171 129.426 -15.6977 -10.2089 -36.3951 60.0417 -98.432 55.5396 TIMING: 349560 CPU: 1059.2, 0.00288577/step Wall: 1059.2, 0.00288577/step, 0.120593 hours remaining, 206.160156 MB of memory in use. ENERGY: 349560 708.5780 2081.7251 1983.6477 123.4136 -206020.7284 17871.1311 118.0562 0.0000 34294.9160 -148839.2607 299.5060 -183134.1767 -148737.4098 300.3454 -58.9373 -29.6199 557502.3423 40.0054 39.6560 PRESSURE: 349600 136.397 118.039 -124.367 73.9651 67.9365 101.882 -226.921 77.1309 -62.0867 GPRESSURE: 349600 98.8193 120.491 -75.5944 103.409 125.068 176.015 -264.227 0.419762 17.2083 PRESSAVG: 349600 19.7008 -8.30701 69.4948 -15.5003 -25.0746 -80.0585 -19.5744 -118.288 -29.2844 GPRESSAVG: 349600 19.4113 -2.5809 72.9318 -13.0438 -28.8595 -67.8324 -19.7067 -128.126 -23.9005 TIMING: 349600 CPU: 1059.32, 0.00293341/step Wall: 1059.32, 0.00293341/step, 0.122551 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 349600 656.5825 2108.5626 1978.9040 124.2476 -205834.0934 17710.5142 121.6858 0.0000 34307.4081 -148826.1885 299.6151 -183133.5966 -148731.5034 299.9852 47.4157 80.3652 557433.7756 -11.5528 -11.1162 PRESSURE: 349640 108.852 77.7305 59.2756 -31.5739 -23.6087 34.8701 -39.0204 66.4794 -209.048 GPRESSURE: 349640 90.0003 72.4247 120.968 -58.8938 47.8777 42.5606 -32.4853 73.837 -160.21 PRESSAVG: 349640 1.24699 63.8871 7.19055 -13.1483 93.6533 66.2448 -89.5194 59.4456 -127.882 GPRESSAVG: 349640 4.83873 69.1585 -5.18005 -17.4822 86.3553 63.4316 -84.0893 54.7771 -124.963 TIMING: 349640 CPU: 1059.43, 0.00290097/step Wall: 1059.43, 0.00290097/step, 0.121164 hours remaining, 206.160156 MB of memory in use. ENERGY: 349640 728.5850 2115.0439 1969.4502 98.8438 -205870.1566 17701.2115 121.3438 0.0000 34395.1881 -148740.4903 300.3817 -183135.6784 -148648.0399 299.8561 -41.2683 -7.4440 557555.7302 -10.9938 -11.2562 PRESSURE: 349680 -102.986 39.6877 30.6476 -26.3821 -113.719 52.7133 -29.8912 143.203 -134.307 GPRESSURE: 349680 -139.685 6.5542 6.78065 9.66223 -24.7791 37.6194 -32.2872 110.806 -90.3104 PRESSAVG: 349680 91.0774 147.722 53.0587 43.9908 -4.39063 -74.0287 -32.7547 -4.46207 -160.353 GPRESSAVG: 349680 88.1194 140.546 61.9265 48.8447 -1.84464 -76.9257 -41.1745 -0.523335 -159.609 TIMING: 349680 CPU: 1059.55, 0.00292637/step Wall: 1059.55, 0.00292637/step, 0.122192 hours remaining, 206.160156 MB of memory in use. ENERGY: 349680 750.8299 2002.9275 1992.2135 108.4616 -205756.1722 17579.4076 111.2576 0.0000 34360.2706 -148850.8039 300.0768 -183211.0745 -148755.8942 300.2155 -117.0038 -84.9248 557723.1546 -24.5553 -24.4447 PRESSURE: 349720 -155.684 -41.2141 -34.7503 -75.3363 318.477 -83.3215 11.2379 -63.2889 -208.486 GPRESSURE: 349720 -121.966 -11.784 -7.54458 -78.7293 304.841 -110.252 65.5084 -50.8448 -124.267 PRESSAVG: 349720 69.1341 4.99668 9.94394 -42.5999 48.3138 -66.0181 10.0209 -3.32388 -69.9635 GPRESSAVG: 349720 74.3027 9.31907 8.9328 -56.4333 49.1419 -72.8467 4.02 6.46411 -77.6307 TIMING: 349720 CPU: 1059.67, 0.00291185/step Wall: 1059.67, 0.00291185/step, 0.121554 hours remaining, 206.160156 MB of memory in use. ENERGY: 349720 726.7705 2100.3928 1977.3850 108.0007 -206091.1630 17878.9671 110.0895 0.0000 34348.3918 -148841.1656 299.9730 -183189.5574 -148748.6733 300.2330 -15.2311 19.5364 558404.1547 15.8281 15.2713 PRESSURE: 349760 -75.1272 34.8959 -368.181 -4.81192 -257.984 -104.178 -255.765 -95.0361 -149.266 GPRESSURE: 349760 -50.3787 -13.73 -327.943 40.8732 -203.788 -142.064 -291.984 -112.096 -123.623 PRESSAVG: 349760 -99.0192 -11.6971 -132.732 -48.7315 112.338 -77.2725 -61.2442 -84.7726 -53.8131 GPRESSAVG: 349760 -98.0863 -17.1974 -144.827 -44.1358 111.019 -73.8638 -47.6604 -87.4424 -52.5189 TIMING: 349760 CPU: 1059.78, 0.00291264/step Wall: 1059.78, 0.00291264/step, 0.121554 hours remaining, 206.160156 MB of memory in use. ENERGY: 349760 715.2898 2069.5576 1966.5175 114.6430 -205696.1864 17565.0408 117.7015 0.0000 34298.1518 -148849.2844 299.5343 -183147.4362 -148749.2866 299.9402 -160.7924 -125.9300 558387.8078 -13.4981 -13.1953 PRESSURE: 349800 -234.047 -70.8759 6.46297 -86.7034 -7.65482 2.8503 128.051 42.1362 -431.082 GPRESSURE: 349800 -194.249 -130.532 9.53948 36.5257 20.7323 -106.394 99.7141 73.2042 -387.165 PRESSAVG: 349800 2.59258 -4.93107 -224.181 -24.1963 48.9121 24.9408 -94.3654 55.6889 -15.5271 GPRESSAVG: 349800 -2.50212 -8.55853 -215.502 -10.2251 50.807 20.9179 -95.1942 56.0006 -12.1144 TIMING: 349800 CPU: 1059.9, 0.00290957/step Wall: 1059.9, 0.00290958/step, 0.121394 hours remaining, 206.160156 MB of memory in use. ENERGY: 349800 714.6371 2079.5113 1956.4433 100.0773 -205778.7568 17469.6188 110.4900 0.0000 34437.8943 -148910.0846 300.7547 -183347.9788 -148809.8764 299.1948 -224.2612 -186.8939 558126.7159 11.9925 12.0635 PRESSURE: 349840 -141.896 103.508 21.2718 70.0495 28.0509 -81.0633 88.8876 -7.39762 132.289 GPRESSURE: 349840 -74.7344 113.56 -48.3176 18.2531 47.3604 -94.1522 58.5469 -3.05331 150.208 PRESSAVG: 349840 -46.9954 39.7377 -89.833 8.70172 103.823 -78.6473 14.9823 -14.0503 -12.0186 GPRESSAVG: 349840 -41.5335 49.6664 -84.8993 1.30589 104.587 -72.7746 18.2078 -18.8079 -17.1314 TIMING: 349840 CPU: 1060.01, 0.00290968/step Wall: 1060.01, 0.00290967/step, 0.121366 hours remaining, 206.160156 MB of memory in use. ENERGY: 349840 719.5020 2107.6313 1952.4710 109.3433 -205879.5611 17806.0986 125.8067 0.0000 34157.8796 -148900.8286 298.3093 -183058.7082 -148810.5954 299.6334 6.1479 40.9445 556635.3332 14.9362 15.3073 PRESSURE: 349880 -249.054 62.8059 76.1883 9.02585 66.6733 94.4308 109 96.6551 -199.366 GPRESSURE: 349880 -240.979 -22.1709 117.725 102.141 93.2527 7.20107 2.69905 191.136 -141.811 PRESSAVG: 349880 -50.665 58.1525 -54.0855 7.98571 46.4799 -63.8322 -15.9455 -29.4081 -15.3328 GPRESSAVG: 349880 -59.2484 56.4031 -50.1097 11.245 50.4307 -66.446 -34.7995 -29.5385 -12.3571 TIMING: 349880 CPU: 1060.13, 0.00293792/step Wall: 1060.13, 0.00293792/step, 0.122511 hours remaining, 206.160156 MB of memory in use. ENERGY: 349880 722.3982 2054.2036 1965.8660 114.6633 -205724.8906 17567.4503 120.7818 0.0000 34335.5326 -148843.9948 299.8607 -183179.5275 -148749.6772 299.8403 -127.2490 -96.5125 557976.5371 -6.5060 -7.0582 PRESSURE: 349920 -196.775 -51.154 -95.8249 -80.7377 -101.974 3.64505 -10.3846 -59.9057 128.366 GPRESSURE: 349920 -139.216 16.5473 -29.5328 -72.0584 -61.8725 20.0453 -70.6673 -66.0969 140.575 PRESSAVG: 349920 -181.769 -21.7373 -116.585 -61.4725 36.6418 -26.1628 -62.7367 -51.9933 44.3407 GPRESSAVG: 349920 -181.954 -25.8009 -123.616 -58.1892 32.9254 -28.4302 -61.4504 -40.4235 48.6776 TIMING: 349920 CPU: 1060.25, 0.00293455/step Wall: 1060.25, 0.00293455/step, 0.122338 hours remaining, 206.160156 MB of memory in use. ENERGY: 349920 732.7815 2082.0612 1966.1843 106.0689 -206015.3258 17883.8137 113.4925 0.0000 34301.0929 -148829.8309 299.5600 -183130.9238 -148733.2740 299.1763 -56.7945 -20.1712 557611.5882 -33.5957 -33.4502 PRESSURE: 349960 -120.708 33.2545 -234.138 5.97893 -280.923 141.92 -130.046 -65.9502 8.71745 GPRESSURE: 349960 -94.0645 86.7338 -223.733 46.3598 -204.573 102.721 -180.704 -89.5653 10.2421 PRESSAVG: 349960 -87.8472 49.329 -109.673 21.7806 4.70741 96.3448 4.01724 -44.6657 140.974 GPRESSAVG: 349960 -81.3371 59.3409 -114.153 14.9807 4.79258 105.424 16.7747 -62.3376 134.901 TIMING: 349960 CPU: 1060.37, 0.00289892/step Wall: 1060.37, 0.00289892/step, 0.120821 hours remaining, 206.160156 MB of memory in use. ENERGY: 349960 715.4522 2028.6578 1996.0759 119.8263 -205541.2091 17548.1192 121.5358 0.0000 34138.3339 -148873.2081 298.1386 -183011.5420 -148779.6117 299.7283 -130.9713 -96.1317 557761.1077 19.2781 19.4521 PRESSURE: 350000 -57.9255 -19.6723 -157.382 -28.4434 -61.019 -32.0391 -124.565 -192.973 59.0944 GPRESSURE: 350000 -74.6046 47.6616 -137.677 -80.7033 19.1382 22.2623 -116.56 -184.876 89.5383 PRESSAVG: 350000 21.237 -42.0205 -93.2356 -62.5227 -88.9717 69.6126 -22.1174 -125.954 35.1226 GPRESSAVG: 350000 18.706 -53.9359 -96.8873 -71.091 -91.2766 63.6949 -21.428 -118.689 39.6008 TIMING: 350000 CPU: 1060.48, 0.00295937/step Wall: 1060.48, 0.00295937/step, 0.123307 hours remaining, 206.160156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350000 705.7017 2040.7850 1976.5806 113.9840 -205653.6480 17668.2828 110.7457 0.0000 34133.9135 -148903.6547 298.1000 -183037.5682 -148800.1874 298.2018 -19.9500 11.3573 557417.8504 -10.8707 -10.9899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 350040 37.3443 38.9397 -122.243 81.6286 73.0259 126.612 -148.165 34.6044 161.236 GPRESSURE: 350040 65.9578 88.5438 -86.2375 -11.198 77.9799 225.266 -133.796 33.6863 222.163 PRESSAVG: 350040 9.47546 55.209 -73.0015 78.0606 17.5956 42.105 -57.1585 -82.0798 60.1144 GPRESSAVG: 350040 9.91246 67.5316 -71.4904 72.955 17.6789 45.3553 -59.0495 -82.3608 60.2144 TIMING: 350040 CPU: 1060.66, 0.00435029/step Wall: 1060.66, 0.00435029/step, 0.181214 hours remaining, 206.160156 MB of memory in use. ENERGY: 350040 724.5093 2028.1135 2001.2937 110.3851 -205791.4845 17855.9382 117.9648 0.0000 34145.7718 -148807.5082 298.2035 -182953.2799 -148710.9440 297.7170 90.5355 122.0337 557203.7101 29.0618 29.2686 PRESSURE: 350080 -57.8641 -14.1783 76.4322 23.5148 162.992 89.9663 -54.8706 87.9624 55.2511 GPRESSURE: 350080 -52.8814 25.7074 119.369 11.9819 179.93 101.054 -9.68438 79.8283 128.715 PRESSAVG: 350080 -49.8881 -60.0223 19.0597 -16.4303 0.473454 -14.6203 -61.9077 -51.2051 43.7263 GPRESSAVG: 350080 -49.3793 -67.5444 13.4467 -4.48625 -0.189013 -17.6546 -61.0885 -57.3466 43.8811 TIMING: 350080 CPU: 1060.77, 0.00292833/step Wall: 1060.77, 0.00292833/step, 0.121949 hours remaining, 206.363281 MB of memory in use. ENERGY: 350080 692.8072 2046.9197 2007.5402 118.8292 -205897.0321 17789.7529 116.9415 0.0000 34325.3440 -148798.8972 299.7718 -183124.2412 -148690.5820 299.3860 53.4597 85.2546 557064.4750 -1.8961 -1.8957 PRESSURE: 350120 -136.565 48.6455 12.122 49.1381 -57.0726 -103.214 -98.4858 -23.7375 -97.1349 GPRESSURE: 350120 -81.867 -7.87544 27.9277 47.5604 -14.7391 -95.9863 -63.1213 -41.5669 -82.2302 PRESSAVG: 350120 -89.8869 59.2309 52.503 84.2828 102.713 -95.2416 -85.663 -73.5843 -5.68368 GPRESSAVG: 350120 -92.0588 61.6729 57.1416 86.5195 104.035 -87.966 -87.3225 -68.8065 -5.17805 TIMING: 350120 CPU: 1060.89, 0.00288053/step Wall: 1060.89, 0.00288053/step, 0.119926 hours remaining, 206.363281 MB of memory in use. ENERGY: 350120 725.0229 1994.4289 1968.8890 120.4037 -205657.0444 17633.7298 109.7838 0.0000 34223.4669 -148881.3194 298.8820 -183104.7863 -148783.5774 298.7232 -96.9241 -59.6121 558448.6267 2.3808 2.2662 PRESSURE: 350160 68.888 -37.7859 -10.785 -85.7704 -223.877 208.75 -96.6673 280.525 83.1851 GPRESSURE: 350160 112.158 -70.6287 -35.4866 -45.4389 -188.662 190.486 -77.624 349.066 99.7902 PRESSAVG: 350160 19.9208 13.7561 82.7232 -9.94053 -26.2089 1.75374 -2.26399 87.0809 -68.2894 GPRESSAVG: 350160 18.6006 9.60275 77.7953 -9.91131 -25.7795 -9.69041 -3.44547 89.295 -66.8013 TIMING: 350160 CPU: 1061.01, 0.00290069/step Wall: 1061.01, 0.00290069/step, 0.120733 hours remaining, 206.363281 MB of memory in use. ENERGY: 350160 714.8548 2021.8340 1975.1076 110.9763 -205765.4832 17772.4001 118.8658 0.0000 34175.1708 -148876.2739 298.4603 -183051.4447 -148782.1914 298.9962 -23.9346 7.7618 558434.2370 -24.8592 -24.6601 PRESSURE: 350200 -6.10652 64.2089 -63.717 36.0043 173.613 -27.443 -70.5285 -19.6703 -204.913 GPRESSURE: 350200 36.2621 -7.43372 -36.8113 85.5666 133.273 -18.5422 -76.9637 12.1181 -110.722 PRESSAVG: 350200 -20.5995 99.1003 -6.39198 53.805 107.218 101.15 -71.572 150.253 -28.8428 GPRESSAVG: 350200 -22.4711 98.8315 9.07606 60.9835 110.319 106.193 -80.1976 145.045 -28.8597 TIMING: 350200 CPU: 1061.12, 0.0028911/step Wall: 1061.12, 0.0028911/step, 0.120302 hours remaining, 206.363281 MB of memory in use. ENERGY: 350200 685.6197 2056.4528 1962.3545 100.1668 -205591.2475 17687.9322 103.4322 0.0000 34249.4164 -148745.8729 299.1087 -182995.2892 -148653.1081 298.1610 -12.4691 19.6043 559160.0598 19.2587 19.6627 PRESSURE: 350240 -160.297 255.428 32.203 214.027 -81.9814 201.259 82.2677 89.0596 369.972 GPRESSURE: 350240 -119.953 216.002 85.8642 231.572 -24.6704 221.273 26.9501 118.801 377.51 PRESSAVG: 350240 -69.4598 92.4479 -55.526 52.4344 12.3931 107.214 -8.15675 40.111 107.546 GPRESSAVG: 350240 -64.368 111.055 -60.7166 36.6986 9.13548 114.633 2.65897 43.6626 105.841 TIMING: 350240 CPU: 1061.24, 0.00289128/step Wall: 1061.24, 0.00289128/step, 0.120277 hours remaining, 206.363281 MB of memory in use. ENERGY: 350240 753.6070 2051.6013 1971.0697 120.4446 -205724.4629 17889.1813 113.8593 0.0000 34148.4751 -148676.2245 298.2271 -182824.6996 -148575.0685 298.7474 42.5645 77.6288 558415.9268 16.8263 16.8693 PRESSURE: 350280 19.9742 42.3781 123.262 79.3036 -12.1102 222.659 178.515 85.5113 -75.2057 GPRESSURE: 350280 39.6163 11.5994 122.55 138.249 23.5065 198.607 206.73 108.224 -40.092 PRESSAVG: 350280 -149.514 100.006 22.6394 102.579 7.8137 170.874 82.1511 52.4013 215.357 GPRESSAVG: 350280 -145.226 90.2305 27.8597 113.087 4.82844 167.753 74.1611 53.5219 214.135 TIMING: 350280 CPU: 1061.36, 0.00294773/step Wall: 1061.36, 0.00294773/step, 0.122593 hours remaining, 206.363281 MB of memory in use. ENERGY: 350280 728.5704 2075.2702 1982.5275 110.7035 -205872.9310 17786.7816 121.3239 0.0000 34395.2942 -148672.4597 300.3827 -183067.7540 -148576.9505 299.1803 -22.4472 7.6769 559357.1959 24.5523 24.5791 PRESSURE: 350320 -250.369 -62.055 39.9193 -6.43193 -198.16 47.3231 45.8169 -13.962 164.949 GPRESSURE: 350320 -109.011 -176.018 77.8176 130.908 -195.301 101.37 81.8806 11.4458 118.612 PRESSAVG: 350320 20.7124 49.1724 -56.579 98.6357 -81.6741 32.6476 -19.5511 -78.0341 135.125 GPRESSAVG: 350320 13.0996 45.6186 -66.0954 98.278 -79.3277 22.4941 -11.6456 -73.3067 139.55 TIMING: 350320 CPU: 1061.47, 0.00295977/step Wall: 1061.47, 0.00295977/step, 0.123061 hours remaining, 206.363281 MB of memory in use. ENERGY: 350320 720.6080 2113.8823 1976.8041 113.6820 -205739.6685 17712.7076 120.2810 0.0000 34269.8391 -148711.8644 299.2870 -182981.7035 -148615.8517 300.1514 -94.5265 -61.9001 559495.1576 24.7210 24.4407 PRESSURE: 350360 -147.39 112.751 27.5444 140.774 86.8647 -95.5831 -72.4385 -79.7363 -206.912 GPRESSURE: 350360 -68.1627 94.0538 134.39 122.501 36.4204 -2.57441 -142.592 -42.2051 -135.485 PRESSAVG: 350360 22.535 128.314 105.76 169.033 39.8534 -13.955 53.3128 -29.8876 -39.0044 GPRESSAVG: 350360 24.0195 129.182 112.811 161.312 39.033 -13.8511 35.1807 -27.59 -39.663 TIMING: 350360 CPU: 1061.59, 0.00292525/step Wall: 1061.59, 0.00292524/step, 0.121593 hours remaining, 206.363281 MB of memory in use. ENERGY: 350360 761.3572 2055.6223 1990.1770 108.2723 -205814.7946 17756.2032 123.2271 0.0000 34301.0879 -148718.8477 299.5599 -183019.9356 -148622.6220 299.2108 -89.1460 -55.7423 558920.0638 7.7947 7.7965 PRESSURE: 350400 -173.453 128.201 135.068 109.229 -429.249 226.859 34.528 204.114 -53.4268 GPRESSURE: 350400 -163.801 99.7163 163.87 122.534 -320.224 159.197 27.4702 260.37 -70.8983 PRESSAVG: 350400 -28.9066 112.885 199.743 118.693 -57.8169 14.9166 84.4405 23.451 43.9548 GPRESSAVG: 350400 -27.657 116.34 203.008 112.714 -54.427 18.3886 91.5298 15.667 39.5525 TIMING: 350400 CPU: 1061.71, 0.00294097/step Wall: 1061.71, 0.00294097/step, 0.122214 hours remaining, 206.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350400 752.4720 2032.0299 1962.8828 116.2817 -205879.0370 17584.8698 113.1899 0.0000 34491.3479 -148825.9630 301.2215 -183317.3109 -148729.6019 299.8908 -218.7097 -184.9746 558698.1444 -14.2562 -14.1772 PRESSURE: 350440 75.1685 22.8307 -42.9505 -31.1732 225.022 215.378 -45.7462 173.228 127.433 GPRESSURE: 350440 137.739 -40.8077 41.6217 73.7995 259.307 178.412 -93.4033 192.419 117.048 PRESSAVG: 350440 43.8449 66.0336 -2.59535 20.8059 -13.2692 52.9251 -49.8597 5.84859 41.6517 GPRESSAVG: 350440 38.6804 67.3194 -8.36451 26.0023 -14.9001 51.9318 -42.7698 5.8594 47.4036 TIMING: 350440 CPU: 1061.82, 0.00291109/step Wall: 1061.82, 0.00291109/step, 0.120939 hours remaining, 206.363281 MB of memory in use. ENERGY: 350440 742.3173 2069.8584 1999.0492 98.6142 -206161.1859 17992.5269 113.4154 0.0000 34305.8438 -148839.5608 299.6015 -183145.4046 -148742.0860 299.8477 142.5413 171.3651 557591.6450 24.0758 23.7280 PRESSURE: 350480 156.927 -88.1059 -162.409 -108.866 -369.77 -68.7354 -90.663 -96.8731 96.5611 GPRESSURE: 350480 186.331 -78.6134 -197.136 -42.2391 -334.775 -177.434 -52.7234 -92.76 122.968 PRESSAVG: 350480 36.5048 62.2664 49.145 19.3952 -100.543 -7.37046 82.9967 -24.0243 85.2847 GPRESSAVG: 350480 40.722 53.6708 42.3862 24.8312 -98.3106 -4.8609 79.7646 -29.9207 78.8811 TIMING: 350480 CPU: 1061.94, 0.00289556/step Wall: 1061.94, 0.00289556/step, 0.120262 hours remaining, 206.363281 MB of memory in use. ENERGY: 350480 740.9842 2080.5989 1968.4925 111.3889 -205968.0113 17705.8717 109.9469 0.0000 34385.5483 -148865.1798 300.2975 -183250.7281 -148764.6928 299.2544 -38.7608 -8.4916 557264.8228 7.0823 7.0975 PRESSURE: 350520 155.557 1.49418 -77.8062 19.4755 13.7682 148.522 67.2002 155.379 357.602 GPRESSURE: 350520 188.344 57.7349 -82.8625 40.7229 65.7327 192.445 44.6089 172.495 359.422 PRESSAVG: 350520 29.7475 -13.2878 -172.533 -5.72115 -123.394 48.8909 -56.8858 18.2575 211.923 GPRESSAVG: 350520 26.2484 -10.9851 -171.42 0.633672 -126.976 47.4785 -56.9933 28.668 218.32 TIMING: 350520 CPU: 1062.06, 0.00291481/step Wall: 1062.06, 0.00291481/step, 0.121029 hours remaining, 206.363281 MB of memory in use. ENERGY: 350520 708.7971 2022.5527 1988.0516 113.2067 -206042.6534 17849.2243 120.3350 0.0000 34326.7975 -148913.6886 299.7845 -183240.4862 -148812.7610 299.5362 175.6425 204.4996 557565.0786 39.4257 39.1976 PRESSURE: 350560 154.077 -54.8998 -175.803 -26.7274 -43.9818 -156.106 -54.2274 -163.068 -73.7976 GPRESSURE: 350560 147.864 -37.1768 -178.264 -46.0562 -41.1196 -121.189 -100.947 -173.272 30.2155 PRESSAVG: 350560 37.2706 -149.063 -155.871 -125.693 -116.485 -5.01951 -28.9118 -6.19466 11.7641 GPRESSAVG: 350560 39.6547 -145.604 -159.181 -127.894 -116.107 -0.403171 -26.5581 -10.9386 8.30697 TIMING: 350560 CPU: 1062.17, 0.0028986/step Wall: 1062.17, 0.00289859/step, 0.120324 hours remaining, 206.363281 MB of memory in use. ENERGY: 350560 794.2770 2046.4627 1984.2147 106.2929 -206229.9432 18085.9027 125.8978 0.0000 34270.7157 -148816.1797 299.2947 -183086.8954 -148713.6833 298.9569 12.0992 45.6533 557402.0008 -22.4833 -22.7152 PRESSURE: 350600 101.118 -215.171 49.2069 -133.813 -18.425 99.008 134.473 130.819 -76.6204 GPRESSURE: 350600 150.841 -284.29 21.7545 -55.6641 5.91566 101.37 114.607 158.636 -44.6784 PRESSAVG: 350600 98.812 -96.1019 -101.384 -46.8411 -78.9218 -66.7795 16.2976 -39.5361 41.218 GPRESSAVG: 350600 101.611 -93.2259 -104.982 -59.7906 -79.6794 -67.7611 25.2765 -34.0915 39.2238 TIMING: 350600 CPU: 1062.29, 0.0029331/step Wall: 1062.29, 0.0029331/step, 0.121724 hours remaining, 206.363281 MB of memory in use. ENERGY: 350600 741.7243 2041.4355 1986.0124 111.5247 -206034.1109 17842.9378 118.3597 0.0000 34279.7600 -148912.3566 299.3737 -183192.1166 -148827.7050 299.9297 2.0243 37.3594 557367.5054 20.3694 20.3852 PRESSURE: 350640 170.815 -158.295 35.111 -102.37 61.3223 7.79703 22.6578 42.1053 -176.14 GPRESSURE: 350640 203.977 -117.734 76.3243 -121.186 17.7261 8.10048 0.899307 107.48 -79.924 PRESSAVG: 350640 185.763 -113.533 -76.6878 -44.0112 -57.6186 71.0658 -45.1697 103.4 -71.3546 GPRESSAVG: 350640 185.09 -116.078 -74.7238 -45.0691 -57.8373 71.5401 -48.0833 99.3585 -70.204 TIMING: 350640 CPU: 1062.41, 0.00291258/step Wall: 1062.41, 0.00291257/step, 0.120839 hours remaining, 206.363281 MB of memory in use. ENERGY: 350640 733.5832 2109.9146 1959.4750 103.4548 -206407.4522 18016.1596 130.1203 0.0000 34343.3953 -149011.3494 299.9294 -183354.7447 -148913.5965 300.2271 18.6658 47.2597 556676.8217 18.9298 19.0161 PRESSURE: 350680 137.66 -56.5945 141.166 -45.7352 176.854 -175.796 17.2644 -183.873 45.8067 GPRESSURE: 350680 164.429 -77.2802 97.3605 -64.5138 246.158 -246.738 59.2874 -155.526 51.4162 PRESSAVG: 350680 57.1508 -95.5609 52.0888 -60.637 -0.643751 -107.87 -32.4299 -72.6647 -85.2452 GPRESSAVG: 350680 49.0678 -97.0676 58.3335 -52.6054 2.07991 -114.603 -38.6315 -73.7746 -79.6179 TIMING: 350680 CPU: 1062.52, 0.00294463/step Wall: 1062.52, 0.00294463/step, 0.122137 hours remaining, 206.363281 MB of memory in use. ENERGY: 350680 715.5518 1998.0779 1989.1009 121.4364 -206155.1512 17987.9944 123.5510 0.0000 34233.3463 -148986.0924 298.9683 -183219.4388 -148886.1547 299.5106 120.1071 154.0012 556205.6539 -9.5794 -9.4901 PRESSURE: 350720 -92.5363 -117.849 -136.999 -159.791 290.277 200.745 -193.6 43.5167 -247.808 GPRESSURE: 350720 -72.8574 -12.1353 -47.3413 -268.283 301.297 197.468 -210.217 114.632 -181.315 PRESSAVG: 350720 -7.97134 -97.3215 52.0234 -109.171 148.681 -5.33967 -34.8012 -86.2687 -81.2813 GPRESSAVG: 350720 1.12374 -91.4108 56.9138 -113.558 146.895 1.42384 -35.561 -82.3225 -89.9185 TIMING: 350720 CPU: 1062.64, 0.00292843/step Wall: 1062.64, 0.00292843/step, 0.121432 hours remaining, 206.363281 MB of memory in use. ENERGY: 350720 719.1054 2061.9631 1982.3410 125.7198 -206103.8388 17833.1583 126.7114 0.0000 34277.9763 -148976.8635 299.3581 -183254.8398 -148882.2085 299.1111 -16.6893 15.7082 556293.7304 19.8095 19.3667 PRESSURE: 350760 -22.3927 172.788 101.102 48.2772 -320.27 192.811 12.9263 -0.664192 -53.3433 GPRESSURE: 350760 -47.6743 233.438 82.8825 -5.0072 -237.265 151.782 66.832 -94.6732 -8.5086 PRESSAVG: 350760 152.871 19.348 97.9162 -61.9507 -56.3912 175.223 22.7275 -26.7422 -91.421 GPRESSAVG: 350760 151.408 21.2325 96.1058 -61.7349 -57.4389 176.492 25.9925 -31.9592 -87.8451 TIMING: 350760 CPU: 1062.76, 0.00292057/step Wall: 1062.76, 0.00292056/step, 0.121074 hours remaining, 206.363281 MB of memory in use. ENERGY: 350760 727.6165 2074.1109 1984.0631 112.7375 -205837.2272 17627.5191 112.8311 0.0000 34185.3876 -149012.9613 298.5495 -183198.3489 -148923.8361 297.8735 -132.0019 -97.8158 556341.6885 1.6862 2.0412 PRESSURE: 350800 -69.3296 142.35 55.1318 -8.54985 -29.3006 -96.3683 4.9906 -213.262 -96.6253 GPRESSURE: 350800 -70.4893 162.456 1.82215 -33.9627 -8.3102 -104.691 20.3356 -190.085 -10.9458 PRESSAVG: 350800 -63.9114 134.372 57.9802 -8.65038 -80.6868 43.47 -12.5349 -102.949 85.9683 GPRESSAVG: 350800 -66.1391 137.057 58.3144 -12.1713 -78.1187 46.5544 -18.3598 -97.9466 85.5395 TIMING: 350800 CPU: 1062.88, 0.00291457/step Wall: 1062.88, 0.00291458/step, 0.120793 hours remaining, 206.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350800 756.5588 2026.0714 1963.7970 117.7262 -205950.6568 17706.3104 112.7869 0.0000 34236.7010 -149030.7051 298.9976 -183267.4061 -148936.0251 299.3481 -65.0852 -29.9151 555633.1017 -19.5433 -19.5728 PRESSURE: 350840 194.022 103.29 64.2672 -17.8513 123.211 -112.347 14.2371 -158.239 362.425 GPRESSURE: 350840 233.86 158.806 96.7466 -44.9383 126.37 -190.056 56.7847 -181.499 413.494 PRESSAVG: 350840 34.5855 191.231 21.0347 58.6512 176.753 -64.6034 -29.9734 -147.991 -62.1957 GPRESSAVG: 350840 41.3478 179.56 11.9567 68.305 173.783 -64.5499 -26.0273 -149.613 -64.8137 TIMING: 350840 CPU: 1062.99, 0.00290835/step Wall: 1062.99, 0.00290834/step, 0.120502 hours remaining, 206.363281 MB of memory in use. ENERGY: 350840 710.9036 2057.7423 1987.4996 115.6123 -206269.2610 18013.4865 111.0691 0.0000 34308.0916 -148964.8560 299.6211 -183272.9476 -148868.3548 299.3912 226.5529 257.9080 554826.4421 49.7143 50.1057 PRESSURE: 350880 -80.7081 214.918 -54.5194 169 -46.6579 -60.1712 -82.0096 18.6978 -120.293 GPRESSURE: 350880 -37.6171 224.086 -38.4221 101.716 -8.31673 -91.2157 -132.614 84.4957 -101.163 PRESSAVG: 350880 8.89898 146.189 -44.5838 55.4136 -27.5097 -49.7099 -73.491 -27.5503 52.0378 GPRESSAVG: 350880 6.43699 146.37 -50.1349 53.5419 -22.0826 -45.786 -63.1891 -28.7222 49.1797 TIMING: 350880 CPU: 1063.11, 0.00295171/step Wall: 1063.11, 0.00295171/step, 0.122266 hours remaining, 206.363281 MB of memory in use. ENERGY: 350880 710.7706 2074.7949 1984.6637 117.1339 -205871.8572 17664.9187 116.3669 0.0000 34266.0733 -148937.1351 299.2541 -183203.2084 -148843.7636 299.5701 -82.5529 -49.0322 556071.2350 11.1424 11.1780 PRESSURE: 350920 72.6365 -136.547 -0.575615 -68.0976 23.8702 124.134 18.8085 276.557 -233.875 GPRESSURE: 350920 151.447 -127.601 17.1357 0.745873 -31.9239 118.821 41.4174 277.817 -162.086 PRESSAVG: 350920 20.3402 18.5517 -27.3912 33.8358 -29.3133 20.4024 -40.8474 141.395 3.53789 GPRESSAVG: 350920 19.3973 26.5423 -11.5139 24.6791 -31.1778 19.5711 -49.2152 139.916 5.74991 TIMING: 350920 CPU: 1063.23, 0.00288887/step Wall: 1063.23, 0.00288888/step, 0.119632 hours remaining, 206.363281 MB of memory in use. ENERGY: 350920 735.5975 2081.9080 1988.7305 127.1881 -205832.1515 17592.9057 115.3436 0.0000 34300.1592 -148890.3190 299.5518 -183190.4781 -148790.3076 300.0868 -45.7895 -14.1878 556327.0148 -1.8117 -2.0102 PRESSURE: 350960 76.0934 -76.418 -109.925 28.5258 43.8775 153.716 -23.0152 231.056 -215.79 GPRESSURE: 350960 77.024 -58.8713 -50.8527 -30.126 76.0396 183.289 -29.6988 239.253 -143.48 PRESSAVG: 350960 73.6074 -63.6522 -98.199 17.2661 19.6579 9.52574 -39.6293 134.481 -111.132 GPRESSAVG: 350960 68.3021 -68.3705 -106.217 24.828 20.3445 8.82568 -39.8668 135.279 -107.149 TIMING: 350960 CPU: 1063.34, 0.00292759/step Wall: 1063.34, 0.00292759/step, 0.121202 hours remaining, 206.363281 MB of memory in use. ENERGY: 350960 715.1029 2052.0243 1982.9648 106.6522 -205843.5550 17590.1610 114.0133 0.0000 34343.2744 -148939.3621 299.9284 -183282.6365 -148842.7359 300.3534 -31.9396 3.1946 556303.6667 -5.9556 -6.1674 PRESSURE: 351000 48.4202 -131.892 118.316 -8.31117 -199.68 61.3705 186.435 65.7425 -154.942 GPRESSURE: 351000 58.4372 -138.219 136.135 40.0133 -164.731 81.3284 155.594 57.3101 -95.6789 PRESSAVG: 351000 -35.724 -85.2929 14.5138 36.0119 -59.4551 8.7772 95.4076 40.4192 25.2262 GPRESSAVG: 351000 -35.1528 -80.1368 19.5674 33.4746 -63.7332 11.9897 100.303 41.6439 28.5172 TIMING: 351000 CPU: 1063.46, 0.00291048/step Wall: 1063.46, 0.00291048/step, 0.120461 hours remaining, 206.363281 MB of memory in use. ENERGY: 351000 684.4012 2055.6251 1970.5213 129.5525 -206144.5972 17722.1698 111.9657 0.0000 34470.7073 -148999.6543 301.0413 -183470.3616 -148899.6728 299.5243 -102.0674 -67.3242 556293.1805 -23.3176 -23.4562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 351000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 351000 WRITING COORDINATES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 351000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 351040 -418.456 20.5249 11.4459 83.2784 47.9346 110.091 119.142 120.759 21.0248 GPRESSURE: 351040 -317.608 -44.6129 70.5812 35.3195 22.174 30.5949 137.251 59.7206 41.274 PRESSAVG: 351040 -79.4314 -15.1804 23.3722 81.7869 86.84 33.9121 116.853 36.9901 51.7715 GPRESSAVG: 351040 -73.5773 -23.5512 30.2561 89.8208 85.0218 36.9845 100.204 33.8464 47.4531 TIMING: 351040 CPU: 1063.59, 0.00337489/step Wall: 1063.59, 0.00337489/step, 0.139646 hours remaining, 206.363281 MB of memory in use. ENERGY: 351040 719.5554 2086.7205 1991.4845 122.8694 -205728.1525 17560.9730 109.5085 0.0000 34144.5261 -148992.5150 298.1926 -183137.0411 -148901.6990 299.0243 -116.4990 -84.7201 557134.9946 19.7267 19.6325 PRESSURE: 351080 -121.993 11.937 -63.7028 -9.21903 70.1499 129.315 64.1108 115.839 254.612 GPRESSURE: 351080 -41.3525 14.0076 -67.6156 38.9934 89.2689 200.458 51.922 88.2262 243.044 PRESSAVG: 351080 9.31434 -26.5471 -24.353 -7.28149 3.36083 127.622 91.8285 138.72 80.1708 GPRESSAVG: 351080 4.5072 -12.6293 -34.5781 -17.8158 6.69159 116.602 102.663 141.103 80.8797 TIMING: 351080 CPU: 1063.71, 0.00289942/step Wall: 1063.71, 0.00289942/step, 0.119939 hours remaining, 206.363281 MB of memory in use. ENERGY: 351080 682.5819 2056.3102 1979.9181 124.9946 -205880.5765 17646.9414 107.6781 0.0000 34244.5091 -149037.6431 299.0658 -183282.1523 -148935.8508 298.6896 67.5897 96.9868 556222.0912 30.9487 30.6928 PRESSURE: 351120 88.5452 84.8657 -109.571 16.192 113.088 45.8631 -21.7332 -51.8706 74.9808 GPRESSURE: 351120 68.0356 145.829 -94.0096 -2.87558 141.303 -19.4162 -38.1907 47.1406 169.633 PRESSAVG: 351120 -21.352 44.3908 -29.954 -9.65434 16.4416 22.0074 85.1952 -45.31 55.5666 GPRESSAVG: 351120 -23.1027 34.7908 -22.3248 -5.13437 17.8969 32.8575 76.7204 -43.7074 56.3165 TIMING: 351120 CPU: 1063.83, 0.00291368/step Wall: 1063.83, 0.00291368/step, 0.120497 hours remaining, 206.363281 MB of memory in use. ENERGY: 351120 717.6788 2071.2969 1968.9743 114.9283 -205909.5199 17551.9685 112.0415 0.0000 34356.3968 -149016.2349 300.0430 -183372.6317 -148913.3835 298.9244 92.2046 126.3238 556019.0661 16.8854 17.0369 PRESSURE: 351160 -210.519 -21.9319 -207.403 -141.721 74.9888 43.6118 -155.183 -17.1709 -353.569 GPRESSURE: 351160 -136.044 -4.9805 -223.952 -172.501 43.7029 46.5703 -196.621 91.9826 -311.926 PRESSAVG: 351160 37.5098 79.8334 -57.2764 -18.2766 102.378 25.0988 1.62475 -55.2384 -9.56975 GPRESSAVG: 351160 43.6324 76.2103 -60.1488 -16.7636 98.564 10.1696 5.54638 -49.5155 -12.1153 TIMING: 351160 CPU: 1063.94, 0.00293105/step Wall: 1063.94, 0.00293105/step, 0.121183 hours remaining, 206.363281 MB of memory in use. ENERGY: 351160 719.9757 2085.6625 1974.0056 114.4196 -205738.5156 17575.2508 104.7940 0.0000 34071.1986 -149093.2089 297.5523 -183164.4075 -149004.3435 298.5079 -163.0331 -134.7558 557309.5948 43.4394 43.3603 PRESSURE: 351200 54.7223 41.6574 -32.7155 -66.4029 -275.354 108.186 -53.5376 135.874 -159.587 GPRESSURE: 351200 17.7903 139.414 -75.3469 -23.1239 -178.517 203.215 -89.349 16.6133 -116.291 PRESSAVG: 351200 -88.255 44.6964 -129.56 -60.9767 99.0865 69.091 -101.501 71.0959 13.6255 GPRESSAVG: 351200 -91.3443 51.0607 -131.358 -59.5603 103.017 67.1601 -100.329 73.0732 13.504 TIMING: 351200 CPU: 1064.06, 0.00290111/step Wall: 1064.06, 0.00290112/step, 0.119913 hours remaining, 206.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 351200 716.2711 2073.4200 1956.4716 110.8310 -206190.0491 17740.3305 108.2033 0.0000 34404.8091 -149079.7125 300.4658 -183484.5216 -148989.4070 299.6173 -126.7394 -92.3393 557311.5406 8.1523 8.3922 PRESSURE: 351240 -249.895 -75.3531 -104.488 -166.307 49.6554 -12.9684 -209.084 93.6682 -272.2 GPRESSURE: 351240 -217.334 -33.4995 -158.275 -80.8603 76.5375 -34.3835 -225.803 88.99 -232.778 PRESSAVG: 351240 29.2184 62.3351 -66.143 -49.5241 22.0694 24.8733 -131.052 80.4385 -40.1158 GPRESSAVG: 351240 29.571 66.7756 -76.0122 -51.323 16.5991 41.9364 -121.673 68.4826 -36.2255 TIMING: 351240 CPU: 1064.18, 0.00292331/step Wall: 1064.18, 0.0029233/step, 0.120797 hours remaining, 206.363281 MB of memory in use. ENERGY: 351240 748.3093 2068.3306 1954.5981 112.7535 -206183.6441 17595.0860 105.1120 0.0000 34461.8092 -149137.6454 300.9636 -183599.4547 -149037.5340 300.1447 -157.4798 -124.5247 556321.0332 3.7240 3.3149 PRESSURE: 351280 -224.638 11.1591 132.932 -66.5807 40.8823 -69.2753 -86.0239 -43.9984 204.815 GPRESSURE: 351280 -167.169 -35.8228 121.977 -7.72032 79.6376 -51.2545 5.52554 -61.4881 192.85 PRESSAVG: 351280 -95.6904 -19.5127 47.9986 -89.3833 -2.06379 37.7133 -135.625 108.436 85.9249 GPRESSAVG: 351280 -98.9686 -28.7375 62.9051 -88.532 6.13929 21.6696 -147.275 114.276 79.7186 TIMING: 351280 CPU: 1064.29, 0.00289187/step Wall: 1064.29, 0.00289188/step, 0.119467 hours remaining, 206.363281 MB of memory in use. ENERGY: 351280 706.5303 2047.8076 2000.4281 105.5031 -205891.8154 17597.5594 103.9253 0.0000 34155.4070 -149174.6546 298.2877 -183330.0615 -149067.7895 299.9756 7.0198 35.1063 555886.9568 -3.9431 -4.3703 PRESSURE: 351320 -179.728 -110.358 154.148 -197.555 -158.202 28.8891 24.23 124.993 -38.0414 GPRESSURE: 351320 -163.235 -103.558 138.861 -202.8 -118.567 113.569 68.2898 85.7139 9.42894 PRESSAVG: 351320 -39.7057 12.6855 195.558 -79.1049 -115.838 -29.4937 2.7545 33.125 94.8512 GPRESSAVG: 351320 -34.2572 15.2563 194.114 -83.3116 -125.073 -25.8645 15.5026 32.6759 97.4305 TIMING: 351320 CPU: 1064.41, 0.00293472/step Wall: 1064.41, 0.00293472/step, 0.121204 hours remaining, 206.363281 MB of memory in use. ENERGY: 351320 752.2125 2065.9358 1973.9741 117.4259 -206230.0060 17717.4675 102.8311 0.0000 34348.6293 -149151.5297 299.9751 -183500.1591 -149053.7860 298.9033 -125.3236 -90.7910 556773.4957 -20.2308 -20.6331 PRESSURE: 351360 45.4658 169.706 142.061 107.113 20.21 -51.6878 173.049 39.4242 119.297 GPRESSURE: 351360 96.7127 121.644 80.6685 207.503 4.98146 -77.2586 188.131 58.7741 185.381 PRESSAVG: 351360 20.4857 18.182 110.043 -56.0022 -185.155 -7.49888 65.4326 95.3467 30.1111 GPRESSAVG: 351360 13.6504 15.1386 99.7615 -55.2216 -184.24 -4.2344 50.7247 96.9627 36.2736 TIMING: 351360 CPU: 1064.53, 0.00289994/step Wall: 1064.53, 0.00289994/step, 0.119735 hours remaining, 206.363281 MB of memory in use. ENERGY: 351360 721.7379 2048.6328 1977.9293 112.7128 -206373.2609 18050.7765 115.9336 0.0000 34253.2374 -149092.3006 299.1420 -183345.5380 -148997.8160 299.2223 61.6577 95.6918 557345.0912 -44.8528 -44.7718 PRESSURE: 351400 -209.269 18.7805 -6.6134 -13.3953 -15.4509 2.96505 90.9137 61.7067 -79.5361 GPRESSURE: 351400 -181.569 -38.7259 27.6388 28.0921 57.7038 0.864795 94.5502 43.1621 -66.2882 PRESSAVG: 351400 -86.0855 -2.24494 -89.3964 -41.5028 149.028 -70.4577 -8.80809 6.56829 79.7431 GPRESSAVG: 351400 -78.806 1.39227 -80.2412 -36.9782 149.129 -67.5779 0.46356 8.96269 71.8329 TIMING: 351400 CPU: 1064.64, 0.00289231/step Wall: 1064.64, 0.00289231/step, 0.119388 hours remaining, 206.363281 MB of memory in use. ENERGY: 351400 769.6178 2081.0825 1962.7179 120.5178 -206133.6600 17849.8993 112.5541 0.0000 34285.8982 -148951.3723 299.4273 -183237.2706 -148855.9801 299.9219 -101.4187 -63.3844 557471.7578 47.5617 47.3853 PRESSURE: 351440 -130.498 -123.117 -59.9509 -146.984 -349.772 -20.694 48.9278 11.3572 -169.095 GPRESSURE: 351440 -118.309 -71.0107 -29.7812 -189.236 -278.862 7.00562 127.032 40.2218 -147.834 PRESSAVG: 351440 -19.4476 -59.9991 8.84279 -89.2713 -80.2196 -48.5391 108.516 -11.9075 43.7554 GPRESSAVG: 351440 -27.8534 -57.5621 6.73193 -89.3248 -77.6232 -54.4485 106.978 -17.3436 49.1034 TIMING: 351440 CPU: 1064.76, 0.00292633/step Wall: 1064.76, 0.00292633/step, 0.12076 hours remaining, 206.363281 MB of memory in use. ENERGY: 351440 757.8941 2039.3275 1967.1001 113.9401 -205745.1032 17545.1427 107.5707 0.0000 34283.9117 -148930.2162 299.4099 -183214.1279 -148842.1135 299.2972 -216.4550 -181.6683 558260.4442 -18.6373 -18.7910 PRESSURE: 351480 -170.482 -165.016 -284.781 -156.732 -258.457 -101.247 -128.109 3.61481 267.704 GPRESSURE: 351480 -107.093 -114.917 -287.754 -194.462 -254.76 14.3859 -30.909 -74.2877 318.2 PRESSAVG: 351480 -47.0749 -84.3738 -156.886 -100.415 -153.159 -83.1168 -18.4226 -15.3574 264.088 GPRESSAVG: 351480 -42.4307 -89.7757 -158.62 -107.703 -155.763 -81.6534 -12.3663 -14.0957 261.821 TIMING: 351480 CPU: 1064.88, 0.0029662/step Wall: 1064.88, 0.0029662/step, 0.122372 hours remaining, 206.363281 MB of memory in use. ENERGY: 351480 763.7357 2039.7943 1983.9035 117.9142 -205661.8030 17641.1503 106.2596 0.0000 34215.5881 -148793.4574 298.8132 -183009.0455 -148703.9401 298.6650 -53.7447 -14.5507 557299.1824 21.2848 21.2088 PRESSURE: 351520 -15.5849 -136.252 -197.072 -68.1034 -32.1173 12.0668 -21.6363 114.611 249.375 GPRESSURE: 351520 22.4703 -107.337 -150.104 -92.9682 -7.21047 -78.0145 -117.702 61.0788 293.461 PRESSAVG: 351520 -113.158 -178.979 -141.027 -134.152 -35.5411 -95.2135 34.0511 22.513 142.68 GPRESSAVG: 351520 -114.144 -181.583 -132.975 -132.263 -33.5926 -97.6933 20.956 19.9478 141.586 TIMING: 351520 CPU: 1064.99, 0.00294324/step Wall: 1064.99, 0.00294324/step, 0.121392 hours remaining, 206.363281 MB of memory in use. ENERGY: 351520 717.5719 2023.0097 1982.8658 119.5160 -205804.8095 17743.2340 116.6808 0.0000 34216.0963 -148885.8352 298.8177 -183101.9314 -148792.9072 298.5955 67.2243 102.9068 556137.0320 -2.0061 -2.0500 PRESSURE: 351560 -45.8874 -165.345 -175.211 -96.7928 161.497 -66.8312 -49.8542 -5.95785 196.473 GPRESSURE: 351560 -59.3753 -164.519 -106.496 -93.6667 182.278 -160.003 -100.806 27.5954 297.939 PRESSAVG: 351560 -73.6235 -97.5142 -230.708 -32.8676 -84.722 -74.8404 -80.3024 -7.84189 193.092 GPRESSAVG: 351560 -74.2518 -102.307 -241.025 -33.319 -88.5909 -76.3754 -68.855 -0.502144 197.414 TIMING: 351560 CPU: 1065.11, 0.00293247/step Wall: 1065.11, 0.00293247/step, 0.120915 hours remaining, 206.363281 MB of memory in use. ENERGY: 351560 725.8706 2048.6248 1964.0188 105.4469 -205726.7188 17632.1392 117.4075 0.0000 34230.1834 -148903.0277 298.9407 -183133.2110 -148806.6554 298.2767 104.0276 140.2803 556539.6691 11.5822 11.5239 PRESSURE: 351600 46.6278 141.582 -95.9748 166.485 -6.8193 -99.5804 -59.9126 -46.2315 -130.198 GPRESSURE: 351600 48.8757 79.2738 -156.985 230.306 4.31835 -61.7102 -1.57887 -27.0223 -46.2563 PRESSAVG: 351600 57.5512 -101.262 -91.8955 -52.3543 10.2143 -157.244 -12.7603 -89.84 10.404 GPRESSAVG: 351600 57.3504 -96.3889 -104.349 -48.5667 10.7913 -159.016 -3.91143 -88.8939 8.85878 TIMING: 351600 CPU: 1065.23, 0.00290788/step Wall: 1065.23, 0.00290788/step, 0.119869 hours remaining, 206.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 351600 733.3492 2024.5025 1994.7858 124.0351 -206019.6634 17640.3750 107.6546 0.0000 34466.6648 -148928.2963 301.0060 -183394.9611 -148836.9116 298.4997 -30.1297 2.3126 556490.8767 26.0565 25.6668 PRESSURE: 351640 3.64663 -60.6914 -187.958 -62.729 189.476 109.829 -190.103 68.4329 53.7043 GPRESSURE: 351640 53.4492 -140.738 -200.86 -17.4969 181.353 57.0196 -151.06 142.48 93.6285 PRESSAVG: 351640 3.11283 -81.4855 -112.828 -72.3296 120.24 85.5822 -97.9324 95.931 -122.14 GPRESSAVG: 351640 1.40648 -80.0931 -91.8645 -75.5239 119.271 90.1679 -112.557 86.8891 -121.272 TIMING: 351640 CPU: 1065.34, 0.00290876/step Wall: 1065.34, 0.00290875/step, 0.119873 hours remaining, 206.363281 MB of memory in use. ENERGY: 351640 755.7807 2073.2701 1937.3492 106.1417 -206220.2357 17972.4266 109.9167 0.0000 34293.9522 -148971.3985 299.4976 -183265.3507 -148877.5972 299.5440 82.2756 109.4769 556741.4187 0.4042 -0.1982 PRESSURE: 351680 54.1912 61.5387 204.34 105.935 -56.5607 92.9884 153.644 37.0136 -312.482 GPRESSURE: 351680 109.924 146.608 190.969 46.0566 -35.0024 81.1396 34.5541 53.2067 -289.63 PRESSAVG: 351680 112.913 20.1786 27.2788 42.8536 -8.98858 57.8605 -13.5926 -8.22727 -58.0638 GPRESSAVG: 351680 114.584 29.4097 25.9324 35.2861 -9.17304 55.8164 -16.6805 -8.09472 -57.829 TIMING: 351680 CPU: 1065.46, 0.00293049/step Wall: 1065.46, 0.00293049/step, 0.120736 hours remaining, 206.363281 MB of memory in use. ENERGY: 351680 752.8614 2064.2198 1988.0099 94.9812 -206065.3506 17778.1007 112.3553 0.0000 34387.2613 -148887.5610 300.3125 -183274.8223 -148793.5053 299.8994 -104.9505 -71.5691 556976.0470 15.2868 15.8606 PRESSURE: 351720 89.3931 138.925 -70.1629 145.265 117.854 -58.5752 -102.558 -131.767 -129.11 GPRESSURE: 351720 208.727 127.057 -31.1448 160.99 107.887 -144.818 -195.47 -86.7899 -138.589 PRESSAVG: 351720 -4.71117 62.0212 -20.3365 93.6415 160.248 -3.16632 -53.4268 -57.3732 -139.509 GPRESSAVG: 351720 -9.78969 65.1069 -21.5895 92.6354 162.869 -5.60426 -47.6904 -48.4669 -137.373 TIMING: 351720 CPU: 1065.58, 0.00292183/step Wall: 1065.58, 0.00292183/step, 0.120347 hours remaining, 206.363281 MB of memory in use. ENERGY: 351720 748.9411 2043.7491 1967.5626 99.6207 -206192.8994 17988.6723 117.6043 0.0000 34374.1931 -148852.5562 300.1984 -183226.7494 -148757.5333 300.1152 26.0457 59.3419 555924.6024 5.3427 5.2354 PRESSURE: 351760 26.5931 21.6464 200.184 41.0877 -102.996 -229.1 93.8976 -250.673 -78.8594 GPRESSURE: 351760 16.2706 136.671 159.81 -32.6619 -9.91519 -226.603 34.1234 -265.068 -62.5636 PRESSAVG: 351760 87.6588 83.8278 118.382 88.0276 126.214 -58.5577 64.0494 -105.454 -165.429 GPRESSAVG: 351760 91.522 69.4882 117.713 86.6483 126.601 -57.3647 66.4939 -115.19 -168.39 TIMING: 351760 CPU: 1065.7, 0.00292453/step Wall: 1065.7, 0.00292453/step, 0.120426 hours remaining, 206.363281 MB of memory in use. ENERGY: 351760 756.1996 2056.3897 2001.7296 109.4227 -205836.4902 17759.0562 117.1912 0.0000 34161.1827 -148875.3185 298.3381 -183036.5012 -148771.5177 299.9221 -51.7541 -18.7361 556346.1895 16.1478 16.5776 PRESSURE: 351800 13.2912 22.1254 252.241 16.9716 271.046 -141.249 83.4607 -136.145 114.361 GPRESSURE: 351800 84.9341 65.0499 162.566 -56.7549 267.439 -105.581 31.7098 -82.1595 154.449 PRESSAVG: 351800 14.2506 -72.4374 217.54 -63.1046 135.187 -216.094 59.9928 -201.662 -119.202 GPRESSAVG: 351800 16.2362 -66.3791 207.818 -51.7759 135.153 -213.336 57.9282 -206.185 -119.993 TIMING: 351800 CPU: 1065.81, 0.00293643/step Wall: 1065.81, 0.00293644/step, 0.120883 hours remaining, 206.363281 MB of memory in use. ENERGY: 351800 732.8233 2080.9214 1981.7458 109.2348 -206205.2257 18002.1842 119.8935 0.0000 34292.3701 -148886.0526 299.4838 -183178.4227 -148794.1244 299.7647 132.8995 168.9407 555902.1242 10.0788 10.4652 PRESSURE: 351840 -182.148 110.961 104.145 54.4241 -34.2126 34.893 -55.5347 -2.94429 -285.105 GPRESSURE: 351840 -172.636 127.103 134.264 70.6476 4.67364 55.4517 30.3002 0.147566 -237.604 PRESSAVG: 351840 -46.3076 21.777 206.071 -10.3676 196.366 -0.590096 40.7367 -16.5949 -75.3064 GPRESSAVG: 351840 -47.9797 6.6799 220.615 -7.26994 198.912 3.31866 40.8805 -13.286 -76.8127 TIMING: 351840 CPU: 1065.93, 0.00288324/step Wall: 1065.93, 0.00288324/step, 0.118661 hours remaining, 206.363281 MB of memory in use. ENERGY: 351840 706.9776 2071.3587 1991.1895 112.7572 -205517.6745 17456.9607 109.0511 0.0000 34234.2175 -148835.1622 298.9759 -183069.3797 -148742.7936 301.1576 -167.1550 -135.1890 556644.6438 24.9174 24.7067 PRESSURE: 351880 28.6441 89.3102 221.116 -37.1095 325.63 84.6828 158.309 25.197 107.988 GPRESSURE: 351880 19.762 161.176 173.588 -140.936 345.452 70.4001 137.866 12.1495 202.672 PRESSAVG: 351880 -17.8735 -27.1519 182.998 -118.403 136.361 -44.6767 59.6732 -96.0086 -68.3944 GPRESSAVG: 351880 -18.1901 -14.0385 174.911 -121.86 137.402 -50.2407 63.2288 -88.2117 -69.3697 TIMING: 351880 CPU: 1066.04, 0.00291177/step Wall: 1066.04, 0.00291177/step, 0.119803 hours remaining, 206.363281 MB of memory in use. ENERGY: 351880 690.7799 2048.1190 1957.4913 109.3480 -205916.8300 17884.1533 101.7922 0.0000 34257.4818 -148867.6646 299.1791 -183125.1464 -148768.7135 299.4741 154.0872 189.2954 556603.1038 16.6978 16.6142 PRESSURE: 351920 181.144 134.979 127.323 35.9318 -101.694 -10.8829 66.842 -9.9889 346.808 GPRESSURE: 351920 205.803 197.494 146.226 -29.8545 -8.88865 62.1333 87.2077 72.9393 320.717 PRESSAVG: 351920 -41.1045 67.8192 47.2348 -57.829 -71.0696 29.873 -1.11166 -0.576343 108.173 GPRESSAVG: 351920 -42.6315 73.3079 47.7593 -72.5336 -73.4712 24.9912 2.50043 4.08235 109.61 TIMING: 351920 CPU: 1066.16, 0.00291118/step Wall: 1066.16, 0.00291118/step, 0.119747 hours remaining, 206.363281 MB of memory in use. ENERGY: 351920 726.7132 2090.7542 1985.4280 107.3519 -206229.4798 18092.2860 105.0077 0.0000 34215.4664 -148906.4724 298.8122 -183121.9389 -148806.8489 299.2076 142.0861 172.5440 557462.7448 -1.3338 -2.1643 PRESSURE: 351960 185.784 42.2104 -86.7704 3.53598 -14.6575 88.8399 -64.5912 114.757 59.045 GPRESSURE: 351960 230.018 65.0772 -37.3295 -57.0017 -35.7245 37.1401 -86.9413 184.066 133.394 PRESSAVG: 351960 -96.9637 80.7941 56.5905 17.8861 18.8128 21.2121 19.7978 26.9689 102.943 GPRESSAVG: 351960 -94.355 68.2488 65.759 28.3173 20.7309 27.829 4.1681 22.5867 98.7039 TIMING: 351960 CPU: 1066.28, 0.00290175/step Wall: 1066.28, 0.00290175/step, 0.119327 hours remaining, 206.363281 MB of memory in use. ENERGY: 351960 725.5921 2058.1738 1970.4098 107.8631 -206107.3045 17848.7758 101.8209 0.0000 34389.7135 -148904.9555 300.3339 -183294.6690 -148811.4780 299.6418 76.7239 109.2289 557412.7790 8.2640 8.3599 PRESSURE: 352000 -135.707 269.296 -109.484 226.809 -15.0769 -35.1237 55.6822 37.7338 74.6089 GPRESSURE: 352000 -82.7587 285.79 -63.904 245.001 6.34335 55.0109 68.0266 70.115 95.8617 PRESSAVG: 352000 165.285 57.483 -74.8001 30.5392 -133.983 110.185 17.7125 158.931 2.21424 GPRESSAVG: 352000 166.054 60.8752 -82.0399 39.593 -135.508 105.28 30.0313 160.291 2.29139 TIMING: 352000 CPU: 1066.39, 0.00293237/step Wall: 1066.39, 0.00293237/step, 0.120553 hours remaining, 206.363281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 352000 715.9491 2065.6341 1943.5754 89.8766 -205866.3065 17667.6991 108.5058 0.0000 34329.2284 -148945.8379 299.8057 -183275.0663 -148849.9612 299.6037 -25.3918 6.4821 557206.0423 11.1721 10.9458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 352000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 352000 WRITING COORDINATES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 352000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 352040 -119.199 176.639 -56.2679 157.825 -177.83 -93.4787 141.189 16.0942 -60.5051 GPRESSURE: 352040 -51.6474 173.39 -57.2666 62.2875 -198.48 -120.266 148.344 48.3119 -19.1327 PRESSAVG: 352040 -118.138 103.867 -193.457 66.8786 29.7566 -63.1252 -2.01214 50.2161 4.44675 GPRESSAVG: 352040 -115.318 106.403 -189.374 59.4708 22.0885 -58.1428 -5.01975 49.1491 8.10464 TIMING: 352040 CPU: 1066.76, 0.00913384/step Wall: 1066.76, 0.00913383/step, 0.3754 hours remaining, 206.363281 MB of memory in use. ENERGY: 352040 704.6242 2076.4283 1982.6271 107.5071 -205747.6177 17648.6123 119.0011 0.0000 34234.4236 -148874.3941 298.9777 -183108.8177 -148778.8958 299.2897 -119.1779 -89.7533 558104.5904 -27.9782 -28.3750 PRESSURE: 352080 -113.666 -20.1976 -34.7953 -74.1937 -128.452 -189.452 17.7005 -149.259 -397.957 GPRESSURE: 352080 -88.9732 8.92011 -89.2656 -7.82265 -99.4458 -167.041 134.016 -36.8424 -350.798 PRESSAVG: 352080 90.826 13.6192 -83.8382 -19.5059 -99.6254 -46.0955 49.6338 42.8844 -10.3688 GPRESSAVG: 352080 92.4121 20.8283 -84.3857 -18.8468 -97.275 -40.7563 50.6614 32.3789 -13.7304 TIMING: 352080 CPU: 1066.88, 0.00292298/step Wall: 1066.88, 0.00292298/step, 0.120102 hours remaining, 206.363281 MB of memory in use. ENERGY: 352080 726.5625 2020.8157 1968.1762 106.4581 -205608.3010 17480.2178 114.7083 0.0000 34346.7573 -148844.6052 299.9588 -183191.3624 -148742.6462 299.5829 -213.3584 -179.7389 559208.3489 -6.3894 -6.1978 PRESSURE: 352120 45.6731 -35.0281 20.1769 -94.7555 -58.4417 -2.18758 -54.6168 -41.1616 -49.8841 GPRESSURE: 352120 86.3401 -56.5097 13.35 -131.131 -36.0142 9.388 -29.3931 -55.7024 -11.9964 PRESSAVG: 352120 -4.85789 11.1007 68.3212 -52.195 34.1645 45.2725 45.6329 42.0306 -13.9511 GPRESSAVG: 352120 -5.4934 -0.324992 65.7218 -47.9456 35.8566 40.2759 49.9116 46.9822 -14.1491 TIMING: 352120 CPU: 1066.99, 0.00292325/step Wall: 1066.99, 0.00292325/step, 0.120081 hours remaining, 206.363281 MB of memory in use. ENERGY: 352120 710.8289 2015.3883 1976.4525 106.5853 -205972.5428 17716.6441 118.7213 0.0000 34466.7296 -148861.1927 301.0065 -183327.9223 -148773.9925 299.9598 -20.8842 12.7765 557890.3382 5.1185 5.4047 PRESSURE: 352160 -164.32 78.5466 -22.9706 84.807 -102.283 -66.4045 -105.484 -150.576 -208.551 GPRESSURE: 352160 -211.287 55.8539 -5.34265 66.8006 -62.9712 25.8743 -24.1776 -185.97 -115.28 PRESSAVG: 352160 66.0437 -46.4025 99.3501 -66.8152 64.2286 25.7368 15.3265 -47.912 -78.6249 GPRESSAVG: 352160 61.3481 -45.0228 92.1062 -67.5055 67.1309 27.2237 11.8476 -49.5292 -77.3658 TIMING: 352160 CPU: 1067.11, 0.00289684/step Wall: 1067.11, 0.00289684/step, 0.118964 hours remaining, 206.363281 MB of memory in use. ENERGY: 352160 717.3853 2061.8753 1969.0678 103.7702 -205589.5586 17601.1505 115.2929 0.0000 34127.8533 -148893.1633 298.0470 -183021.0166 -148799.0752 299.8165 -158.3846 -129.8462 557988.8679 17.2158 17.0377 PRESSURE: 352200 91.7525 14.7323 114.622 31.6737 -156.365 219.343 90.8972 99.2427 -35.4394 GPRESSURE: 352200 141.713 43.203 65.5838 51.3182 -138.527 135.428 71.8746 123.09 -13.6049 PRESSAVG: 352200 4.8466 31.6011 93.3275 41.6383 -62.8691 129.78 42.2714 15.5508 39.9203 GPRESSAVG: 352200 7.24285 33.1913 92.1249 44.2053 -69.8169 130.509 45.6211 13.7683 43.8581 TIMING: 352200 CPU: 1067.23, 0.00290739/step Wall: 1067.23, 0.00290739/step, 0.119364 hours remaining, 206.363281 MB of memory in use. ENERGY: 352200 703.6173 2132.1058 1973.2921 106.9150 -205727.7761 17614.1302 121.1522 0.0000 34217.0239 -148859.5396 298.8258 -183076.5635 -148763.9959 299.1948 -33.3505 -3.4731 557720.1044 -6.0341 -6.2387 PRESSURE: 352240 119.182 27.4678 -154.635 28.81 -173.603 44.2346 -169.193 -37.5511 182.501 GPRESSURE: 352240 116.819 50.8323 -142.153 -28.2507 -131.525 15.9445 -152.471 25.2282 251.426 PRESSAVG: 352240 14.641 22.4629 -44.5159 33.8514 -111.476 104.367 -80.6266 10.3404 176.843 GPRESSAVG: 352240 11.4037 20.7763 -39.0901 34.897 -106.805 109.895 -71.8405 9.24834 176.728 TIMING: 352240 CPU: 1067.34, 0.00290946/step Wall: 1067.34, 0.00290946/step, 0.119417 hours remaining, 206.363281 MB of memory in use. ENERGY: 352240 680.4705 2079.1840 1985.9571 129.3852 -205874.9245 17602.5448 104.9725 0.0000 34367.3793 -148925.0312 300.1389 -183292.4105 -148833.5992 299.8970 42.6931 78.9067 556523.4234 26.6692 27.1090 PRESSURE: 352280 -30.6314 82.6559 -138.108 58.8767 -147.351 0.60877 -131.511 -128.598 249.103 GPRESSURE: 352280 -20.1283 168.445 -166.403 89.4294 -74.0932 1.44457 -147.335 -37.5925 264.561 PRESSAVG: 352280 -79.2551 113.128 -137.127 99.2429 -5.94361 101.634 -143.569 -0.453496 140.778 GPRESSAVG: 352280 -78.8278 107.386 -135.753 106.319 -9.37254 94.6345 -155.097 15.002 144.222 TIMING: 352280 CPU: 1067.46, 0.00291128/step Wall: 1067.46, 0.00291128/step, 0.11946 hours remaining, 206.363281 MB of memory in use. ENERGY: 352280 717.1540 2098.8334 1973.9622 109.7247 -205877.9725 17745.3287 110.3301 0.0000 34203.3491 -148919.2903 298.7064 -183122.6394 -148822.1904 298.9501 23.7068 56.7798 557207.9919 18.5265 18.6740 LDB: ============= START OF LOAD BALANCING ============== 1070.87 LDB: ============== END OF LOAD BALANCING =============== 1070.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1070.87 PRESSURE: 352320 -139.225 212.499 -27.5256 175.961 -89.1501 135.113 15.3113 70.3181 402.541 GPRESSURE: 352320 -120.421 148.381 21.0336 282.846 -51.0682 123.305 24.8682 103.729 435.912 PRESSAVG: 352320 -171.73 72.7197 -6.49593 38.6142 -129.54 87.6688 34.5234 -7.60058 281.35 GPRESSAVG: 352320 -171.372 84.1922 -1.56229 29.7517 -127.391 86.7673 24.864 -22.9249 278.534 TIMING: 352320 CPU: 1067.58, 0.00298502/step Wall: 1067.58, 0.00298502/step, 0.122452 hours remaining, 205.820312 MB of memory in use. ENERGY: 352320 734.9675 2033.6795 1968.6820 111.0175 -205981.2746 17922.8456 118.8995 0.0000 34139.0318 -148952.1510 298.1447 -183091.1828 -148866.8278 298.6053 58.0554 88.1409 557552.3996 -6.6402 -6.7429 PRESSURE: 352360 496.451 -24.9403 14.1054 -74.3743 106.756 84.7787 42.1992 66.3573 354.014 GPRESSURE: 352360 522.796 37.1971 -36.0015 -158.799 124.338 43.7879 58.6845 67.3904 400.323 PRESSAVG: 352360 31.4342 73.1625 -40.5439 32.1491 -157.2 77.7005 -20.9527 23.3241 212.715 GPRESSAVG: 352360 31.8935 74.9884 -42.1491 16.3644 -157.02 78.6579 -11.7097 24.2081 212.863 TIMING: 352360 CPU: 1067.69, 0.0028912/step Wall: 1067.69, 0.0028912/step, 0.118571 hours remaining, 205.820312 MB of memory in use. ENERGY: 352360 694.9800 2022.7550 1974.8235 119.4333 -206219.6741 18185.7469 122.1604 0.0000 34086.2891 -149013.4859 297.6840 -183099.7749 -148923.6220 298.3998 319.0737 349.1524 557335.7395 28.9831 29.2456 LDB: ============= START OF LOAD BALANCING ============== 1071.16 LDB: Largest compute 4820 load 0.028675 is 24.3% of average load 0.117866 LDB: Average compute 0.001720 is 1.5% of average load 0.117866 LDB: TIME 1071.16 LOAD: AVG 0.117866 MAX 0.15995 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.82 MB LDB: TIME 1071.16 LOAD: AVG 0.117866 MAX 0.15995 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.828 MB LDB: TIME 1071.16 LOAD: AVG 0.117866 MAX 0.15995 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1071.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1071.17 PRESSURE: 352400 108.167 136.224 -211.575 81.2044 -298.616 -173.324 -175.212 -109.466 -138.932 GPRESSURE: 352400 166.003 128.641 -185.034 40.3138 -309.615 -181.776 -120.843 -100.504 -89.4947 PRESSAVG: 352400 80.847 22.889 6.36095 -27.7667 -114.774 -68.8518 49.4044 -37.0598 29.585 GPRESSAVG: 352400 78.949 19.5779 4.0975 -14.4116 -110.075 -74.7855 54.3888 -34.8807 26.6167 TIMING: 352400 CPU: 1067.82, 0.00308121/step Wall: 1067.82, 0.00308121/step, 0.12633 hours remaining, 207.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 352400 753.1370 2098.4566 1958.6639 114.5932 -206103.1190 17955.1356 120.5577 0.0000 34251.7429 -148850.8319 299.1290 -183102.5749 -148756.3213 298.7550 -109.7940 -77.7021 558831.9788 -1.4475 -1.5032 PRESSURE: 352440 206.848 -77.0916 -35.0258 -94.1972 131.115 -60.9618 -21.4215 2.83999 56.7515 GPRESSURE: 352440 234.142 -105.049 45.4061 -82.5936 166.599 -68.5392 59.3864 104.65 84.948 PRESSAVG: 352440 49.0558 26.4584 -181.766 -10.0231 131.957 -78.1939 -158.076 -18.8814 -108.936 GPRESSAVG: 352440 45.391 19.9795 -190.058 -5.53471 126.643 -73.7682 -150.632 -11.5785 -100.564 TIMING: 352440 CPU: 1067.93, 0.00293806/step Wall: 1067.93, 0.00293806/step, 0.120428 hours remaining, 207.117188 MB of memory in use. ENERGY: 352440 708.3884 1998.9377 1961.8340 112.1596 -206389.7261 18183.8507 101.5339 0.0000 34441.8608 -148881.1610 300.7893 -183323.0218 -148790.5203 300.0101 131.5716 161.8965 558180.3649 24.0256 23.8235 PRESSURE: 352480 -111.255 -40.5254 -145.578 -50.9516 39.0366 -167.21 -66.6273 -49.51 -132.255 GPRESSURE: 352480 -88.5074 -10.0255 -56.0628 -35.5904 127.037 -120.112 -12.8258 -204.846 -148.291 PRESSAVG: 352480 30.3525 60.6871 -63.4781 53.2796 -18.9217 -82.1634 -16.2999 19.1389 -149.007 GPRESSAVG: 352480 34.9626 71.3215 -61.2095 51.4553 -15.7485 -88.7704 -21.3586 12.3685 -157.904 TIMING: 352480 CPU: 1068.05, 0.00285099/step Wall: 1068.05, 0.00285099/step, 0.116827 hours remaining, 207.117188 MB of memory in use. ENERGY: 352480 691.2485 2013.3028 1972.9579 121.9675 -205796.6589 17688.5397 102.0450 0.0000 34233.7234 -148972.8740 298.9716 -183206.5975 -148877.6092 299.3028 -68.1580 -36.5872 558452.2693 -45.8587 -46.2299 PRESSURE: 352520 -204.885 22.9876 -24.0515 -22.6338 -136.724 -151.618 38.1409 -46.7825 -119.534 GPRESSURE: 352520 -192.252 -48.3626 4.81822 -65.1124 -92.4594 -166.606 36.6343 -35.1985 -73.783 PRESSAVG: 352520 -1.5984 104.817 -40.7668 76.1412 72.2204 -220.595 34.3802 -105.824 -13.4821 GPRESSAVG: 352520 -6.34832 96.1502 -38.7342 68.3657 69.4605 -214.172 23.9037 -96.1084 -6.9223 TIMING: 352520 CPU: 1068.17, 0.00290693/step Wall: 1068.17, 0.00290693/step, 0.119087 hours remaining, 207.117188 MB of memory in use. ENERGY: 352520 726.1467 2064.2308 1955.4275 140.3104 -205619.3298 17568.7489 107.1390 0.0000 34023.4425 -149033.8840 297.1352 -183057.3265 -148948.6395 299.3245 -153.7142 -119.4982 558319.0058 19.0466 18.7300 PRESSURE: 352560 -76.5753 21.4027 48.6948 25.1568 -129.845 9.34309 33.3804 -107.419 228.328 GPRESSURE: 352560 -66.8408 50.4056 21.3595 17.9969 -95.1794 19.353 10.2873 -153.955 266.68 PRESSAVG: 352560 -154.301 -3.84101 -59.1466 -24.258 -8.16027 -84.812 -22.6469 -89.1096 57.3764 GPRESSAVG: 352560 -151.636 1.04126 -61.3316 -22.2312 -6.58242 -89.0572 -17.8078 -91.922 53.5002 TIMING: 352560 CPU: 1068.28, 0.00290777/step Wall: 1068.28, 0.00290777/step, 0.119089 hours remaining, 207.117188 MB of memory in use. ENERGY: 352560 710.5184 2095.2828 1953.3518 111.6558 -205864.6515 17724.1987 105.7830 0.0000 34208.0774 -148955.7836 298.7476 -183163.8610 -148864.4474 299.1164 7.3027 34.8866 558254.4026 -35.0284 -34.9062 PRESSURE: 352600 -235.823 -61.7864 -114.975 -67.2063 -196.191 75.1329 -164.262 -101.894 1.5574 GPRESSURE: 352600 -151.374 -17.9349 -80.6496 -57.9585 -243.613 113.095 -205.728 -86.9709 58.5817 PRESSAVG: 352600 -61.1287 -7.65796 4.95903 -5.66727 -115.493 32.3466 -45.1993 -127.683 203.408 GPRESSAVG: 352600 -60.0934 -11.4491 8.49029 -4.73273 -113.271 38.3767 -33.5717 -127.105 200.187 TIMING: 352600 CPU: 1068.4, 0.00294063/step Wall: 1068.4, 0.00294063/step, 0.120402 hours remaining, 207.117188 MB of memory in use. ENERGY: 352600 732.6961 2005.4259 1972.9009 126.8117 -205801.5528 17749.6339 115.1842 0.0000 34191.8164 -148907.0837 298.6056 -183098.9002 -148813.6333 299.3870 -143.4858 -112.1352 559014.6824 8.9289 8.9410 PRESSURE: 352640 -135.292 -110.415 34.9233 -117.728 11.2538 106.287 31.7074 45.4989 14.9767 GPRESSURE: 352640 -96.5005 -71.1078 -11.1298 -87.2968 35.2172 174.502 -20.8503 10.5607 33.7732 PRESSAVG: 352640 -165.311 -56.8105 25.6083 -66.3004 49.1582 175.359 -1.15638 39.5689 58.1781 GPRESSAVG: 352640 -166.311 -65.4443 33.4513 -58.491 46.958 175.239 -15.3859 43.7979 60.1987 TIMING: 352640 CPU: 1068.52, 0.00293653/step Wall: 1068.52, 0.00293653/step, 0.120202 hours remaining, 207.117188 MB of memory in use. ENERGY: 352640 744.4004 2028.2308 1962.3614 121.1104 -205915.7781 17833.1236 113.2720 0.0000 34209.7678 -148903.5117 298.7624 -183113.2794 -148810.4238 299.1345 -36.3537 -9.1700 558194.6900 -19.3250 -19.7181 PRESSURE: 352680 -82.6128 -191.205 65.5094 -203.784 83.2626 -92.4382 84.1047 -87.4116 -100.768 GPRESSURE: 352680 -53.6475 -242.41 125.186 -153.22 34.4708 -151.007 39.6356 -12.5178 7.88815 PRESSAVG: 352680 -92.6061 -23.8109 -70.945 -39.0078 89.465 11.1724 -58.2398 -14.0528 -71.7404 GPRESSAVG: 352680 -92.151 -26.1184 -79.8366 -38.4757 92.0058 6.88369 -57.0549 -27.353 -74.4615 TIMING: 352680 CPU: 1068.63, 0.00292492/step Wall: 1068.63, 0.00292492/step, 0.119694 hours remaining, 207.117188 MB of memory in use. ENERGY: 352680 727.9732 2081.2448 1972.8593 123.4378 -205935.2559 17756.9716 105.5280 0.0000 34315.8962 -148851.3449 299.6893 -183167.2411 -148756.0540 299.2672 -33.3726 -3.7628 558519.6872 -24.9605 -24.8689 PRESSURE: 352720 -34.2146 -3.47034 53.5105 21.075 -40.2344 -237.118 65.7484 -121.402 -131.801 GPRESSURE: 352720 63.709 101.503 136.022 7.12839 -44.9728 -259.484 99.5328 -76.4863 -131.792 PRESSAVG: 352720 60.9745 132.994 120.178 134.789 -31.8366 -152.117 127.703 -91.7125 29.8983 GPRESSAVG: 352720 55.6672 136.125 121.102 133.995 -30.4741 -156.691 124.045 -76.3836 34.5712 TIMING: 352720 CPU: 1068.75, 0.00293476/step Wall: 1068.75, 0.00293476/step, 0.120064 hours remaining, 207.117188 MB of memory in use. ENERGY: 352720 721.0577 2051.9101 1965.9125 123.0577 -205570.1288 17545.1617 106.0822 0.0000 34299.3039 -148757.6431 299.5444 -183056.9470 -148654.6944 299.3971 -68.7499 -37.6853 557625.8822 19.6787 19.9214 PRESSURE: 352760 -82.8046 205.997 35.8125 242.954 197.773 -412.274 28.3149 -238.727 107.409 GPRESSURE: 352760 -35.8748 225.977 68.7762 352.06 223.96 -364.839 -19.5932 -174.13 137.542 PRESSAVG: 352760 -143.176 9.83116 -25.3117 44.8594 -41.6351 -209.68 -32.0285 -53.9664 145.225 GPRESSAVG: 352760 -139.139 16.4973 -33.3348 44.5035 -41.3685 -194.57 -26.3299 -56.4694 140.583 TIMING: 352760 CPU: 1068.87, 0.0029828/step Wall: 1068.87, 0.0029828/step, 0.121996 hours remaining, 207.117188 MB of memory in use. ENERGY: 352760 733.5554 2019.0781 1964.6616 113.5099 -205916.4181 18022.3383 113.1515 0.0000 34234.8922 -148715.2309 298.9818 -182950.1231 -148623.6830 298.7828 74.1256 108.5424 557713.0580 -13.1956 -13.3079 PRESSURE: 352800 247.141 94.3912 -48.563 134.346 -213.678 11.4579 -85.6108 208.609 279.45 GPRESSURE: 352800 229.59 56.0872 2.96843 105.717 -178.165 1.48295 -153.976 226.385 363.816 PRESSAVG: 352800 -1.28424 15.8393 -10.8372 59.6992 -57.3357 -173.898 -29.0734 3.62684 129.891 GPRESSAVG: 352800 0.0881406 19.0463 -12.8573 51.7478 -60.6107 -180.156 -23.0355 -7.17751 132.267 TIMING: 352800 CPU: 1068.99, 0.00293929/step Wall: 1068.99, 0.00293929/step, 0.120184 hours remaining, 207.117188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 352800 700.6399 2079.9480 1973.2098 107.1850 -206128.2825 17951.1006 117.9566 0.0000 34424.2031 -148774.0395 300.6351 -183198.2426 -148673.8705 298.6836 104.3044 138.4135 557217.3802 23.7570 23.9146 PRESSURE: 352840 373.842 163.529 144.302 130.362 16.1542 -267.57 99.165 31.9475 240.771 GPRESSURE: 352840 326.79 163.667 129.481 87.7183 96.5256 -217.325 81.5106 95.737 307.588 PRESSAVG: 352840 33.3769 70.3809 24.7853 70.1827 -171.556 -166.532 -16.6296 81.4455 94.0654 GPRESSAVG: 352840 36.3782 66.3996 26.3753 77.8835 -177.388 -164.503 -21.0022 87.5475 96.1228 TIMING: 352840 CPU: 1069.11, 0.00295992/step Wall: 1069.11, 0.00295992/step, 0.120995 hours remaining, 207.117188 MB of memory in use. ENERGY: 352840 709.9849 1997.0749 1991.8556 116.2727 -206035.5786 18013.7360 113.8729 0.0000 34372.8883 -148719.8934 300.1870 -183092.7817 -148627.5276 300.1116 210.2557 243.6344 556414.2048 -14.7047 -14.9623 PRESSURE: 352880 2.32375 -159.318 276.46 -228.907 -266.984 -151.312 174.949 -52.1956 237.122 GPRESSURE: 352880 48.4297 -235.448 273.545 -94.871 -206.435 -43.4717 142.761 -98.5063 219.348 PRESSAVG: 352880 16.1212 1.78975 109.144 -50.9067 -4.42657 -140.893 27.9775 95.2427 181.79 GPRESSAVG: 352880 14.1532 3.48352 111.507 -58.1437 0.290855 -141.314 24.9569 94.8158 177.953 TIMING: 352880 CPU: 1069.22, 0.00292361/step Wall: 1069.22, 0.00292361/step, 0.119478 hours remaining, 207.117188 MB of memory in use. ENERGY: 352880 717.3576 2072.1382 1963.3136 110.9087 -205905.5969 17928.7635 96.5827 0.0000 34290.4884 -148726.0443 299.4674 -183016.5327 -148624.0673 299.6558 -9.1793 20.4475 558101.9809 64.4948 64.1324 PRESSURE: 352920 -189.515 22.9588 76.5754 -53.1004 -72.7373 45.6873 -60.5085 -3.63091 -243.974 GPRESSURE: 352920 -133.766 44.3956 114.851 -3.52516 -122.846 26.788 -46.3721 -25.674 -150.564 PRESSAVG: 352920 -24.5362 29.6255 178.893 -46.293 14.1591 31.7753 62.4822 53.2612 0.661849 GPRESSAVG: 352920 -23.2416 24.0119 187.961 -40.4871 11.9185 27.4623 62.4216 48.5473 2.17077 TIMING: 352920 CPU: 1069.34, 0.00291036/step Wall: 1069.34, 0.00291036/step, 0.118904 hours remaining, 207.117188 MB of memory in use. ENERGY: 352920 737.8516 2027.8994 1964.9285 107.4305 -205639.5001 17526.8096 108.3125 0.0000 34455.8228 -148710.4453 300.9113 -183166.2681 -148614.9376 299.2366 -168.7419 -135.7253 557789.3173 -3.2384 -3.0508 PRESSURE: 352960 -51.9049 -79.8935 -46.6598 -112.446 252.131 66.7349 -152.276 -156.46 99.2827 GPRESSURE: 352960 -20.6559 33.3704 23.8572 -71.9906 282.998 19.7578 -128.952 -154.889 135.651 PRESSAVG: 352960 -137.767 18.7883 153.81 -41.982 262.487 -31.6971 41.541 -178.084 -61.7243 GPRESSAVG: 352960 -140.665 23.9936 158.247 -41.9327 263.473 -31.2408 40.3828 -170.028 -58.8011 TIMING: 352960 CPU: 1069.46, 0.00294617/step Wall: 1069.46, 0.00294617/step, 0.120335 hours remaining, 207.117188 MB of memory in use. ENERGY: 352960 713.6330 2085.7000 1987.2587 118.2163 -206094.3980 17851.1483 113.0331 0.0000 34609.6409 -148615.7676 302.2546 -183225.4085 -148518.8529 300.3907 99.8363 132.6646 557011.4579 20.9988 21.3357 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 353000 WRITING COORDINATES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 353000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 353000 -182.164 56.481 39.7447 55.4735 -9.25641 129.617 18.6333 -103.491 -172.752 GPRESSURE: 353000 -191.173 12.0412 -13.0936 116.949 29.7281 110.447 4.95309 -142.093 -96.8166 PRESSAVG: 353000 23.9592 0.38712 65.8213 -14.7289 -24.3204 205.46 -4.95722 -32.8571 -10.636 GPRESSAVG: 353000 26.6848 -1.74193 62.5677 -12.3721 -22.8809 209.777 -2.36254 -42.4106 -14.3786 TIMING: 353000 CPU: 1069.7, 0.00611357/step Wall: 1069.7, 0.00611357/step, 0.249637 hours remaining, 207.117188 MB of memory in use. ENERGY: 353000 748.8385 2040.1220 1961.6925 117.5591 -205758.0591 17662.3117 111.0181 0.0000 34477.0698 -148639.4474 301.0968 -183116.5172 -148538.5740 300.3343 -121.3907 -86.0871 557024.3396 -3.6657 -3.5249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 353000 PRESSURE: 353040 -6.88173 207.193 -131.273 239.423 -132.509 16.5222 -46.5085 -126.443 -12.9886 GPRESSURE: 353040 36.0034 125.799 -106.19 180.545 -29.6885 5.68429 -116.511 -94.5357 -63.2421 PRESSAVG: 353040 6.62195 -19.4291 -64.442 5.60548 79.4816 109.226 -36.8422 -90.0058 -113.794 GPRESSAVG: 353040 8.37485 -24.64 -63.5328 -8.64482 75.4036 102.493 -44.0717 -82.3919 -111.833 TIMING: 353040 CPU: 1069.82, 0.00297511/step Wall: 1069.82, 0.00297511/step, 0.121451 hours remaining, 207.117188 MB of memory in use. ENERGY: 353040 711.6904 2027.9213 1974.8954 103.1357 -205494.5617 17722.9738 119.8250 0.0000 34146.8034 -148687.3165 298.2125 -182834.1199 -148588.6150 299.7083 -50.7931 -18.9757 557299.5483 -9.2300 -9.3514 PRESSURE: 353080 -140.605 132.035 -173.635 154.67 -105.386 -196.661 -14.9545 -139.496 24.4613 GPRESSURE: 353080 -117.94 120.554 -175.672 215.197 -23.8083 -163.336 -3.52405 -160.929 25.0002 PRESSAVG: 353080 3.70923 162.894 -115.354 195.041 67.4557 18.3785 14.268 -19.7592 -54.6383 GPRESSAVG: 353080 -4.80551 165.445 -120.06 201.012 69.974 21.8098 13.0216 -23.553 -47.7984 TIMING: 353080 CPU: 1069.94, 0.0029173/step Wall: 1069.94, 0.0029173/step, 0.119058 hours remaining, 207.117188 MB of memory in use. ENERGY: 353080 761.1840 2111.3613 1961.6613 117.0965 -205884.8838 17732.9522 117.7099 0.0000 34350.5823 -148732.3364 299.9922 -183082.9187 -148627.0017 299.8285 -73.8432 -38.9161 556026.8643 5.5089 5.7900 PRESSURE: 353120 10.9668 -74.8963 -199.775 -16.9097 -142.321 -49.5923 -57.3971 32.8521 56.1785 GPRESSURE: 353120 63.7728 -118.844 -163.315 -22.3557 -102.519 -88.0391 -88.127 73.7904 54.2588 PRESSAVG: 353120 -19.8252 -103.692 -194.32 -58.5001 -111.894 -146.888 -34.2861 -66.5178 72.0645 GPRESSAVG: 353120 -11.8389 -105.809 -195.607 -52.8779 -115.743 -150.209 -20.8053 -64.9786 66.5613 TIMING: 353120 CPU: 1070.05, 0.00289934/step Wall: 1070.05, 0.00289934/step, 0.118293 hours remaining, 207.117188 MB of memory in use. ENERGY: 353120 716.3021 2073.8191 1984.6791 111.7784 -205864.4191 17742.7599 108.1846 0.0000 34451.4730 -148675.4230 300.8733 -183126.8960 -148581.5175 300.1709 -25.0585 5.1708 556639.0103 -19.8849 -20.3401 PRESSURE: 353160 191.323 -47.4826 -93.5419 13.9481 -21.9373 -214.777 78.3954 -11.4023 199.663 GPRESSURE: 353160 253.966 -120.861 -178.318 40.6887 2.86599 -203.356 6.10141 -18.4867 206.395 PRESSAVG: 353160 15.7724 -3.15895 -229.51 48.0917 -108.474 -133.859 -69.0771 16.5278 165.433 GPRESSAVG: 353160 12.7185 -8.25405 -225.136 47.2641 -104.88 -126.337 -81.0198 19.4826 164.535 TIMING: 353160 CPU: 1070.17, 0.00291379/step Wall: 1070.17, 0.00291379/step, 0.11885 hours remaining, 207.117188 MB of memory in use. ENERGY: 353160 758.7288 2032.9350 1999.0969 103.1302 -205975.3498 17890.0793 112.6652 0.0000 34382.4064 -148696.3080 300.2701 -183078.7143 -148604.6038 299.8489 123.0162 154.4090 556008.0445 24.2438 24.1245 PRESSURE: 353200 -303.672 -113.515 -107.451 -15.0818 236.878 -272.089 5.41287 -96.7718 292.062 GPRESSURE: 353200 -219.651 -109.428 -108.526 -79.3606 260.138 -155.378 -49.7614 -137.813 280.657 PRESSAVG: 353200 -97.0815 -131.118 -227.185 -52.858 51.1699 -246.891 -84.4278 -45.5302 71.9664 GPRESSAVG: 353200 -100.828 -110.965 -225.447 -62.1706 52.185 -247.37 -81.2928 -52.0966 75.976 TIMING: 353200 CPU: 1070.29, 0.00290557/step Wall: 1070.29, 0.00290557/step, 0.118483 hours remaining, 207.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 353200 728.7915 1985.1996 1972.4324 116.5919 -205732.3646 17795.7235 106.3457 0.0000 34318.8818 -148708.3983 299.7153 -183027.2801 -148609.0344 300.1823 75.0892 107.0480 556394.4199 8.6850 9.1109 PRESSURE: 353240 120.313 -65.9332 17.0958 -10.1807 85.1649 -130.24 67.4258 -40.2334 207.697 GPRESSURE: 353240 82.6555 -94.1939 -30.0576 -56.3755 164.42 -120.524 93.9466 1.54153 257.043 PRESSAVG: 353240 -71.5048 -75.0161 -109.18 5.20523 17.8114 -209.524 -18.4381 -69.9087 126.111 GPRESSAVG: 353240 -65.5681 -87.6173 -117.473 22.4821 17.1955 -210.28 -13.6364 -77.1379 120.96 TIMING: 353240 CPU: 1070.4, 0.00293377/step Wall: 1070.4, 0.00293377/step, 0.1196 hours remaining, 207.359375 MB of memory in use. ENERGY: 353240 758.9541 2016.0873 1986.2720 125.9080 -205887.8609 17899.9388 110.2186 0.0000 34253.0568 -148737.4253 299.1405 -182990.4821 -148645.3684 299.7877 137.7250 168.0395 556179.8644 24.1393 24.1958 PRESSURE: 353280 27.3487 -86.9708 106.249 -98.9599 -55.8616 -66.0595 61.4615 -125.82 -247.404 GPRESSURE: 353280 66.9225 -131.561 25.7747 -27.8899 -58.4427 -33.4768 48.9444 -183.502 -190.688 PRESSAVG: 353280 -31.7251 11.3231 77.3591 34.8218 -3.37155 -41.1921 62.8592 -31.4829 -30.7063 GPRESSAVG: 353280 -34.7486 1.9746 75.8549 33.7458 -2.50523 -48.255 67.5997 -23.0906 -27.7854 TIMING: 353280 CPU: 1070.52, 0.00291428/step Wall: 1070.52, 0.00291428/step, 0.118773 hours remaining, 207.359375 MB of memory in use. ENERGY: 353280 730.4640 2038.6379 1985.2928 122.0952 -205797.1050 17606.2983 113.3744 0.0000 34506.9235 -148694.0189 301.3575 -183200.9423 -148596.5270 299.4815 -91.9725 -60.7362 555966.3455 -21.9343 -21.6797 PRESSURE: 353320 -4.21933 63.9062 -8.83483 53.9455 6.0022 81.9563 -146.572 -16.2857 -243.507 GPRESSURE: 353320 50.1085 8.08585 -53.8833 68.8519 3.24583 154.574 -57.4539 -116.123 -181.672 PRESSAVG: 353320 3.524 75.218 32.4202 69.6851 -27.962 16.5311 -45.8672 -56.4354 25.7177 GPRESSAVG: 353320 4.27684 81.3474 37.3781 57.3426 -27.1423 17.88 -53.2421 -50.4508 24.2638 TIMING: 353320 CPU: 1070.64, 0.0029655/step Wall: 1070.64, 0.00296549/step, 0.120827 hours remaining, 207.359375 MB of memory in use. ENERGY: 353320 708.2460 2060.6670 1981.4206 114.5255 -205652.0358 17509.1556 112.1899 0.0000 34404.6968 -148761.1343 300.4648 -183165.8311 -148658.1063 299.6901 -80.5747 -42.7726 554989.8575 0.4266 0.4661 PRESSURE: 353360 162.567 25.1134 7.71868 20.3122 64.8189 137.6 -90.3763 97.5239 -8.7096 GPRESSURE: 353360 216.018 100.199 14.7354 -66.3614 87.7896 126.733 -141.48 80.7838 4.12522 PRESSAVG: 353360 125.593 41.7875 101.783 27.0581 41.2787 129.433 -22.6714 58.138 -22.1365 GPRESSAVG: 353360 120.965 45.4472 94.9012 30.2807 42.0678 132.491 -23.0881 50.2231 -18.5155 TIMING: 353360 CPU: 1070.76, 0.0029368/step Wall: 1070.76, 0.0029368/step, 0.119626 hours remaining, 207.359375 MB of memory in use. ENERGY: 353360 741.3528 2013.8536 1999.2924 116.4674 -206141.9215 18024.0209 111.2753 0.0000 34415.0687 -148720.5906 300.5554 -183135.6592 -148620.6555 300.4470 72.8919 102.6443 554561.4054 48.2451 48.1726 PRESSURE: 353400 -24.5693 97.0743 67.9749 75.5218 40.6961 192.852 14.2325 178.362 197.534 GPRESSURE: 353400 -14.2109 67.0277 100.859 115.91 132.453 211.092 18.4906 158.08 198.464 PRESSAVG: 353400 -93.3977 -0.989975 26.5202 -9.23841 -36.5899 181.894 -47.839 153.415 63.165 GPRESSAVG: 353400 -83.1492 1.74351 27.2263 -12.8547 -39.4816 191.03 -40.7978 154.742 55.9528 TIMING: 353400 CPU: 1070.88, 0.00299672/step Wall: 1070.88, 0.00299672/step, 0.122033 hours remaining, 207.359375 MB of memory in use. ENERGY: 353400 737.4511 2028.2719 2003.1366 113.4097 -206086.3025 17981.4546 117.0078 0.0000 34343.2489 -148762.3220 299.9281 -183105.5709 -148665.3053 300.6633 71.2204 105.5686 555141.2947 -22.2742 -22.2260 PRESSURE: 353440 -51.3644 39.3369 -178.253 -31.7442 270.935 43.0887 -130.056 -30.4641 -277.869 GPRESSURE: 353440 39.4596 84.0486 -101.292 -7.23866 259.693 140.654 -194.538 -2.56104 -274.091 PRESSAVG: 353440 -51.7328 100.236 -63.2225 58.2926 66.4796 58.0645 -76 25.6673 -10.1554 GPRESSAVG: 353440 -57.5562 104.812 -64.6929 64.4865 65.5642 59.7446 -70.8894 31.6042 -4.22016 TIMING: 353440 CPU: 1071, 0.00297944/step Wall: 1071, 0.00297944/step, 0.121296 hours remaining, 207.359375 MB of memory in use. ENERGY: 353440 726.0491 2071.9494 1975.9504 112.0986 -205932.6043 17709.6784 111.3691 0.0000 34401.1689 -148824.3404 300.4340 -183225.5093 -148728.3465 299.7776 -19.4328 8.3539 555838.4592 1.5305 1.2626 PRESSURE: 353480 -14.1389 -3.81679 108.66 -78.6808 45.7656 -37.677 239.125 -56.2872 -233.777 GPRESSURE: 353480 5.63522 9.11014 125.979 -100.38 74.6775 -98.7614 222.576 -107.886 -182.543 PRESSAVG: 353480 119.202 94.7775 -54.5838 11.3049 50.1457 65.1436 38.3571 2.8849 -131.396 GPRESSAVG: 353480 115.531 91.2209 -43.3694 -2.97517 55.0935 50.4122 34.2452 3.5783 -133.08 TIMING: 353480 CPU: 1071.11, 0.00293555/step Wall: 1071.11, 0.00293554/step, 0.119477 hours remaining, 207.359375 MB of memory in use. ENERGY: 353480 726.7143 2064.3699 1985.0842 103.7635 -205803.6390 17685.8791 111.2980 0.0000 34285.5079 -148841.0222 299.4239 -183126.5300 -148744.3679 299.4646 -67.3834 -34.0767 556565.4910 12.6507 12.5150 PRESSURE: 353520 -244.253 -11.286 -86.5135 -56.8928 -43.3826 -26.1213 92.5453 39.8784 -265.708 GPRESSURE: 353520 -165.126 34.9329 -82.1551 -13.2682 -66.8352 -25.4428 12.2643 39.406 -224.844 PRESSAVG: 353520 -90.198 13.5321 -99.0475 -36.0275 7.06874 -83.1158 69.3107 -55.3429 -140.765 GPRESSAVG: 353520 -89.1104 3.00331 -104.755 -20.8082 2.25033 -75.3663 66.1749 -61.156 -137.439 TIMING: 353520 CPU: 1071.23, 0.00292908/step Wall: 1071.23, 0.00292908/step, 0.119181 hours remaining, 207.359375 MB of memory in use. ENERGY: 353520 724.1607 2062.3042 1970.6816 116.2374 -205708.6612 17526.6012 115.4904 0.0000 34261.7051 -148931.4806 299.2160 -183193.1857 -148833.6016 299.2397 -184.4480 -152.2684 557508.1767 -74.6316 -74.7663 PRESSURE: 353560 76.5965 180.562 -90.0255 137.96 -183.56 -119.065 107.401 -10.32 -218.528 GPRESSURE: 353560 77.9878 161.942 -121.414 91.7165 -123.091 -89.1312 231.921 82.4586 -173.154 PRESSAVG: 353560 -8.05715 134.228 -88.5034 80.5194 117.471 -103.367 97.3883 -13.0356 -152.807 GPRESSAVG: 353560 -5.04016 141.534 -91.4508 80.0848 119.922 -110.574 106.49 -9.11541 -158.797 TIMING: 353560 CPU: 1071.35, 0.00292768/step Wall: 1071.35, 0.00292768/step, 0.119092 hours remaining, 207.359375 MB of memory in use. ENERGY: 353560 700.3255 2072.9590 1950.5977 103.3862 -205858.8464 17663.4595 118.9064 0.0000 34299.6696 -148949.5425 299.5475 -183249.2121 -148852.3098 299.4284 -108.4971 -72.7523 557287.0388 -14.4644 -14.6385 PRESSURE: 353600 55.977 -32.2997 -14.1031 -63.0647 49.2099 -106.028 110.165 -31.0754 62.7797 GPRESSURE: 353600 156.805 33.7627 -45.6611 -37.147 58.1562 -173.516 134.075 -9.80081 57.6996 PRESSAVG: 353600 -43.704 16.2348 -53.1365 -21.0251 77.1636 -83.1776 110.824 20.1615 38.4756 GPRESSAVG: 353600 -39.0688 25.4824 -48.4106 -24.829 66.7583 -84.5467 109.162 27.5143 43.9339 TIMING: 353600 CPU: 1071.46, 0.00292333/step Wall: 1071.46, 0.00292333/step, 0.118882 hours remaining, 207.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 353600 724.4134 2010.3054 1988.6769 117.3274 -206110.9410 18087.6535 122.0648 0.0000 34040.3646 -149020.1350 297.2830 -183060.4996 -148925.6801 300.5750 55.9889 90.8870 557039.8044 23.9784 23.8745 PRESSURE: 353640 247.227 63.287 -80.0283 113.577 52.8503 14.3501 -100.978 -80.493 177.194 GPRESSURE: 353640 239.203 68.4898 -151.827 161.354 109.783 65.6533 -34.1136 -98.0214 228.95 PRESSAVG: 353640 24.3131 19.2193 63.3961 23.8082 62.959 -190.95 116.156 -199.733 -58.3781 GPRESSAVG: 353640 17.6544 5.69669 69.3931 27.663 64.7977 -183.883 100.783 -216.763 -53.4621 TIMING: 353640 CPU: 1071.58, 0.00292871/step Wall: 1071.58, 0.00292871/step, 0.119068 hours remaining, 207.359375 MB of memory in use. ENERGY: 353640 729.9521 2046.1297 1983.0879 111.8080 -206378.5130 18066.8370 114.3840 0.0000 34334.0592 -148992.2551 299.8479 -183326.3143 -148906.5497 299.9352 159.0904 192.6454 556773.9537 9.6313 9.6633 PRESSURE: 353680 35.8449 46.5755 181.88 123.495 28.2213 -53.0972 62.2167 -67.418 8.28711 GPRESSURE: 353680 79.3778 125.137 188.68 118.904 44.4445 -22.3854 85.1068 -86.4205 52.9939 PRESSAVG: 353680 82.9144 61.5511 91.0333 141.123 -65.8462 3.53292 11.4885 -64.7746 45.1323 GPRESSAVG: 353680 84.9567 75.2524 82.6869 131.039 -59.5123 15.9157 14.6708 -59.3842 36.5029 TIMING: 353680 CPU: 1071.7, 0.00295632/step Wall: 1071.7, 0.00295632/step, 0.120158 hours remaining, 207.359375 MB of memory in use. ENERGY: 353680 733.7715 2047.9251 1982.7308 114.7404 -206122.4422 17920.0767 116.3045 0.0000 34123.5526 -149083.3405 298.0095 -183206.8931 -148975.6349 299.4107 24.1178 58.9388 557598.6135 20.7335 20.6491 PRESSURE: 353720 -39.3536 -131.401 217.487 -139.693 206.381 -64.9539 139.009 -21.8323 19.0058 GPRESSURE: 353720 -35.7467 -69.5561 222.059 -156.714 272.186 -103.541 154.124 -56.4076 33.0888 PRESSAVG: 353720 -50.0707 14.3939 64.4556 39.5172 101.864 -3.93954 -47.0052 5.23404 -202.024 GPRESSAVG: 353720 -54.1106 5.65747 67.8148 48.1751 102.9 -17.9495 -38.8095 5.43242 -200.254 TIMING: 353720 CPU: 1071.82, 0.00293736/step Wall: 1071.82, 0.00293736/step, 0.119355 hours remaining, 207.359375 MB of memory in use. ENERGY: 353720 720.9331 2009.6803 1975.1450 108.5595 -206372.8463 17834.5157 112.2896 0.0000 34503.3284 -149108.3948 301.3261 -183611.7232 -149018.3212 299.2259 62.0112 89.8429 556829.6635 -50.0769 -50.4881 PRESSURE: 353760 -180.093 -65.6019 231.956 -125.125 -97.1845 -42.536 156.337 37.5882 -164.793 GPRESSURE: 353760 -98.9298 -13.7272 371.496 -150.768 -82.6817 -23.9215 122.366 14.3594 -162.048 PRESSAVG: 353760 45.7385 18.864 169.352 -11.6571 -84.8685 -128.431 95.0393 -65.4983 -25.3306 GPRESSAVG: 353760 49.6831 14.8877 170.121 -8.14463 -89.166 -130.342 93.0937 -58.1881 -24.5611 TIMING: 353760 CPU: 1071.93, 0.00293255/step Wall: 1071.93, 0.00293255/step, 0.119127 hours remaining, 207.359375 MB of memory in use. ENERGY: 353760 681.8003 2089.6079 1971.7296 96.6382 -206108.6915 17718.8116 115.2099 0.0000 34278.6523 -149156.2417 299.3640 -183434.8940 -149052.2600 298.3163 -147.3569 -114.5531 557683.5181 -21.4869 -21.3480 PRESSURE: 353800 114.285 92.129 -33.3434 -32.7552 327.293 -22.3733 -131.694 99.7877 115.411 GPRESSURE: 353800 142.213 167.848 60.0075 -131.309 384.956 -10.7813 -124.03 -5.41088 121.78 PRESSAVG: 353800 -40.9341 3.48345 24.5365 -88.6623 3.44893 -60.9073 -74.8199 35.9637 9.56224 GPRESSAVG: 353800 -37.2889 1.71964 11.3672 -95.2967 5.83534 -63.225 -75.0783 35.2277 3.69022 TIMING: 353800 CPU: 1072.05, 0.0029243/step Wall: 1072.05, 0.0029243/step, 0.118759 hours remaining, 207.359375 MB of memory in use. ENERGY: 353800 689.8454 2031.7359 1960.6663 109.1065 -206187.8917 17983.5470 106.7445 0.0000 34204.6383 -149101.6076 298.7176 -183306.2460 -149013.2073 297.7685 185.6629 216.3162 556783.8358 -9.3076 -9.2545 PRESSURE: 353840 -214.892 -44.911 90.722 -184.953 -256.798 -115.281 85.9272 -30.3841 -68.8967 GPRESSURE: 353840 -125.895 19.949 46.8655 -164.292 -230.017 -46.5684 78.045 -47.2428 -77.7923 PRESSAVG: 353840 96.5077 150.013 -60.9713 17.0328 62.1876 -157.377 -105.136 -52.4826 5.56995 GPRESSAVG: 353840 93.1555 162.622 -46.5625 23.0135 60.1803 -143.728 -112.256 -58.3211 11.4509 TIMING: 353840 CPU: 1072.17, 0.00288703/step Wall: 1072.17, 0.00288703/step, 0.117213 hours remaining, 207.359375 MB of memory in use. ENERGY: 353840 769.2869 2086.2514 1980.8198 96.1792 -205745.3033 17651.9008 114.7161 0.0000 34032.0329 -149014.1162 297.2102 -183046.1490 -148913.5536 298.7622 -180.1955 -144.5681 556277.2661 54.7551 54.9289 PRESSURE: 353880 94.4989 149.387 -115.263 32.6219 161.336 134.739 -77.0276 198.707 -12.8032 GPRESSURE: 353880 106.09 143.26 -157.897 -81.5801 208.705 225.384 -13.5092 54.6996 39.7574 PRESSAVG: 353880 42.2431 54.3224 -51.5178 -84.8933 63.309 -59.0023 -19.6256 26.5746 -111.187 GPRESSAVG: 353880 37.0453 44.387 -57.4703 -81.5491 67.2194 -68.7131 -12.4865 21.9715 -108.014 TIMING: 353880 CPU: 1072.28, 0.0029259/step Wall: 1072.28, 0.0029259/step, 0.118759 hours remaining, 207.359375 MB of memory in use. ENERGY: 353880 734.5736 2082.6629 1963.8907 97.0849 -206286.8820 17909.5637 118.9747 0.0000 34414.8789 -148965.2527 300.5537 -183380.1316 -148879.0844 299.0640 81.0104 118.1843 555525.0049 -1.8784 -1.2496 PRESSURE: 353920 82.5599 58.8922 -1.06115 -9.46294 129.127 -91.0325 8.7272 -193.097 172.155 GPRESSURE: 353920 107.923 57.989 -78.7663 4.42206 150.015 -112.317 -68.7145 -130.424 241.961 PRESSAVG: 353920 -7.46202 4.89307 -39.6524 -81.3498 16.9828 -82.8043 -11.2545 -115.52 3.61417 GPRESSAVG: 353920 -7.64664 4.7165 -37.0015 -86.5305 16.6117 -82.1112 -9.81928 -108.634 4.42968 TIMING: 353920 CPU: 1072.4, 0.00291357/step Wall: 1072.4, 0.00291357/step, 0.118226 hours remaining, 207.359375 MB of memory in use. ENERGY: 353920 685.9667 2059.2529 1981.3659 107.8401 -206184.7129 17777.1934 124.7268 0.0000 34430.4741 -149017.8928 300.6899 -183448.3669 -148917.2294 300.0574 127.9472 166.6332 555638.7933 4.3783 4.4649 PRESSURE: 353960 -153.471 89.377 86.788 121.916 -110.725 77.69 118.409 -80.1292 28.4336 GPRESSURE: 353960 -154.156 130.286 73.5878 47.6053 -87.1999 45.4451 31.545 -8.57055 103.978 PRESSAVG: 353960 -18.7183 101.499 8.8927 79.795 -57.5259 32.7782 21.5295 -105.639 151.667 GPRESSAVG: 353960 -15.5364 102.564 3.27773 84.5289 -59.1436 31.2766 9.03157 -107.89 148.281 TIMING: 353960 CPU: 1072.52, 0.00290272/step Wall: 1072.52, 0.00290272/step, 0.117754 hours remaining, 207.359375 MB of memory in use. ENERGY: 353960 766.1552 2048.2374 1960.7073 131.7165 -206221.1746 17842.6075 114.5792 0.0000 34363.8366 -148993.3349 300.1079 -183357.1715 -148891.4925 300.0496 -78.5876 -45.7927 555756.5346 25.1411 24.5338 PRESSURE: 354000 -123.712 -190.511 -4.43211 -45.4225 -70.652 60.2038 9.23238 -64.8788 59.2549 GPRESSURE: 354000 -61.217 -188.863 7.69424 -20.3404 -6.79994 29.8536 -54.0446 -73.5742 43.0979 PRESSAVG: 354000 -155.46 -32.1434 93.6566 56.5047 119.721 129.544 112.1 -23.5386 139.243 GPRESSAVG: 354000 -152.739 -34.6063 99.2805 50.4261 120.112 130.04 121.175 -17.6809 137.87 TIMING: 354000 CPU: 1072.63, 0.00295985/step Wall: 1072.63, 0.00295984/step, 0.120038 hours remaining, 207.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 354000 700.4967 2053.2038 1979.8359 109.1142 -205770.1983 17575.1804 117.4986 0.0000 34303.2005 -148931.6681 299.5784 -183234.8686 -148841.8610 298.8981 -45.0366 -8.3064 556142.4355 34.5014 35.0809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 354000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 354000 WRITING COORDINATES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 354000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 354040 -117.969 -197.988 115.105 -93.4466 -153.61 62.8119 80.9928 -10.8088 -166.556 GPRESSURE: 354040 -125.786 -233.729 93.5897 -125.141 -112.349 21.8698 130.113 10.4675 -109.26 PRESSAVG: 354040 -7.58183 -180.311 99.5223 -45.5126 -155.377 30.0452 86.7768 -69.5901 131.78 GPRESSAVG: 354040 -11.3142 -192.407 103.678 -32.6492 -153.934 31.7503 81.3205 -65.977 132.76 TIMING: 354040 CPU: 1072.77, 0.00337595/step Wall: 1072.77, 0.00337595/step, 0.136876 hours remaining, 207.484375 MB of memory in use. ENERGY: 354040 735.0931 2066.5854 1997.9188 118.0765 -205724.1702 17459.7353 118.4267 0.0000 34372.0109 -148856.3235 300.1793 -183228.3344 -148761.3033 299.9647 -146.0450 -115.7983 555809.2329 -10.3928 -10.8292 PRESSURE: 354080 -190.225 33.5328 273.822 30.4583 -76.7073 53.2635 182.741 -31.5718 -191.237 GPRESSURE: 354080 -110.509 34.8846 225.88 101.105 -56.8457 29.3071 244.937 -93.5376 -185.419 PRESSAVG: 354080 -11.6409 -98.1587 128.307 -41.1872 49.6506 85.4122 62.1301 -1.43252 -89.3998 GPRESSAVG: 354080 -11.7845 -74.9481 119.44 -53.1685 49.9843 85.5942 63.2192 -2.71888 -89.1354 TIMING: 354080 CPU: 1072.89, 0.00292608/step Wall: 1072.89, 0.00292608/step, 0.118604 hours remaining, 207.484375 MB of memory in use. ENERGY: 354080 745.2430 2047.2179 1978.4492 116.9198 -205448.5022 17338.3869 118.6815 0.0000 34234.4113 -148869.1928 298.9776 -183103.6040 -148775.4377 299.5136 -152.7233 -117.5913 555614.5358 -17.1300 -16.9785 PRESSURE: 354120 -264.807 -121.516 105.651 -219.59 74.6919 -95.2603 29.1301 -68.9596 -241.722 GPRESSURE: 354120 -274.076 -10.4843 170.337 -344.499 113.078 -89.1769 21.562 -70.5366 -167.928 PRESSAVG: 354120 -8.67972 -20.7974 182.869 -83.7961 151.596 -41.0555 83.1581 -71.0889 -86.2126 GPRESSAVG: 354120 -6.08615 -23.2904 195.919 -79.0981 152.442 -42.421 89.6118 -75.0948 -90.4539 TIMING: 354120 CPU: 1073, 0.00291053/step Wall: 1073, 0.00291053/step, 0.117941 hours remaining, 207.484375 MB of memory in use. ENERGY: 354120 701.1065 2069.5537 1975.2900 117.7205 -205833.9720 17554.2824 118.2824 0.0000 34413.6133 -148884.1232 300.5426 -183297.7366 -148785.5238 300.0902 -143.9457 -109.6420 555463.5732 18.9013 18.6341 PRESSURE: 354160 -38.4483 47.7918 147.559 -91.3838 21.9189 -92.8566 36.9148 62.3082 -460.051 GPRESSURE: 354160 -9.23063 21.4772 134.218 -128.562 60.8134 -202.505 68.7781 169.113 -417.793 PRESSAVG: 354160 -43.1237 -16.5346 81.4209 -126.752 139.442 -48.201 -0.593984 53.775 -192.073 GPRESSAVG: 354160 -41.9362 -20.5041 70.8383 -136.219 135.857 -50.2349 0.154998 59.5131 -188.671 TIMING: 354160 CPU: 1073.12, 0.00290371/step Wall: 1073.12, 0.00290371/step, 0.117632 hours remaining, 207.484375 MB of memory in use. ENERGY: 354160 696.3030 2089.9180 1979.8980 111.6199 -205757.7272 17568.1709 129.3373 0.0000 34293.9589 -148888.5213 299.4977 -183182.4802 -148794.8763 299.8267 -158.8602 -122.0700 555770.1597 -31.9182 -31.5833 PRESSURE: 354200 223.027 48.201 -69.5233 -128.983 -80.6868 -88.5298 -153.917 116.792 388.963 GPRESSURE: 354200 269.201 10.9434 -29.2265 -141.494 -11.4758 -145.319 -146.104 81.4164 375.582 PRESSAVG: 354200 121.208 70.1754 10.0154 -97.5495 26.5755 -96.9045 -82.5268 83.8918 -136.228 GPRESSAVG: 354200 119.744 72.7617 16.6915 -90.7206 26.5768 -100.132 -84.2886 78.9504 -133.764 TIMING: 354200 CPU: 1073.24, 0.0029205/step Wall: 1073.24, 0.0029205/step, 0.11828 hours remaining, 207.484375 MB of memory in use. ENERGY: 354200 701.0885 2070.2223 1975.5692 125.7575 -206043.2763 17909.7872 122.6223 0.0000 34195.0057 -148943.2237 298.6335 -183138.2294 -148854.6355 299.1727 177.1011 211.1023 554653.1651 3.8517 4.1857 PRESSURE: 354240 111.412 13.0519 35.1488 -54.5807 114.403 -95.7416 -4.10339 67.6811 -5.03518 GPRESSURE: 354240 131.816 -12.713 42.7809 -66.03 128.019 -113.768 78.5663 6.13979 48.7072 PRESSAVG: 354240 53.4148 76.442 17.587 -58.8527 -12.0328 -176.48 -48.9585 11.2191 74.738 GPRESSAVG: 354240 52.5187 71.0027 17.7565 -59.924 -10.3457 -172.462 -46.1748 13.1658 73.7275 TIMING: 354240 CPU: 1073.35, 0.00289429/step Wall: 1073.35, 0.00289429/step, 0.117186 hours remaining, 207.484375 MB of memory in use. ENERGY: 354240 731.8493 2094.5747 1977.8741 104.9617 -205895.8899 17755.0605 117.7873 0.0000 34220.8639 -148892.9184 298.8593 -183113.7823 -148798.9645 300.1752 73.5933 102.8473 554754.1107 38.7067 38.6335 PRESSURE: 354280 -137.463 -115.934 165.586 -29.2167 -49.0933 -208.192 106.647 -127.414 -168.45 GPRESSURE: 354280 -110.265 26.8083 119.508 -75.5929 55.0777 -290.671 82.9968 -43.3685 -211.544 PRESSAVG: 354280 11.6369 4.17363 13.2967 22.7897 89.3129 -191.57 -43.2235 -65.9022 -150.225 GPRESSAVG: 354280 15.7175 -2.92309 6.22863 34.0434 86.8376 -190.89 -36.9784 -65.136 -153.09 TIMING: 354280 CPU: 1073.47, 0.00293384/step Wall: 1073.47, 0.00293384/step, 0.118755 hours remaining, 207.484375 MB of memory in use. ENERGY: 354280 687.6722 2076.2415 1975.5824 116.8565 -205795.5287 17429.2069 119.0721 0.0000 34509.5958 -148881.3012 301.3809 -183390.8970 -148789.5146 299.6039 -118.3354 -88.9104 555525.7707 -16.4250 -16.8449 PRESSURE: 354320 -223.898 -221.98 -67.2105 -75.8642 285.618 40.3688 -97.8997 75.6801 25.6953 GPRESSURE: 354320 -179.52 -221.677 -120.4 -161.001 259.527 19.826 -58.624 14.4384 104.741 PRESSAVG: 354320 -151.163 -35.1135 -22.7222 79.1582 -30.4688 -40.1047 -61.2649 5.3827 144.24 GPRESSAVG: 354320 -148.958 -29.1891 -18.0279 72.1333 -33.2551 -38.5632 -65.7877 -0.0285157 144.625 TIMING: 354320 CPU: 1073.59, 0.00293643/step Wall: 1073.59, 0.00293643/step, 0.118827 hours remaining, 207.484375 MB of memory in use. ENERGY: 354320 744.4607 2037.7220 1973.4225 107.1005 -205802.9511 17542.2489 112.6619 0.0000 34386.0813 -148899.2533 300.3022 -183285.3346 -148801.2847 299.5760 29.1384 61.5828 554200.5201 -12.4639 -12.5294 PRESSURE: 354360 -368.769 -43.0654 -13.3341 108.607 -127.028 106.793 50.6349 137.794 -229.55 GPRESSURE: 354360 -323.223 -4.28172 26.5074 73.6166 -102.461 116.841 96.8509 109.949 -192.361 PRESSAVG: 354360 -97.1909 -224.593 -16.424 -54.2626 121.117 -0.68294 -2.13428 24.2919 33.0944 GPRESSAVG: 354360 -96.5009 -224.368 -9.49229 -57.2871 121.477 -1.90773 -7.52449 16.4088 30.8457 TIMING: 354360 CPU: 1073.7, 0.00293634/step Wall: 1073.7, 0.00293634/step, 0.118791 hours remaining, 207.484375 MB of memory in use. ENERGY: 354360 752.8212 2073.6399 1978.1220 111.9839 -205427.9035 17388.4029 115.4240 0.0000 34224.8100 -148782.6996 298.8938 -183007.5096 -148687.8436 299.7704 -241.7824 -206.0152 555878.7579 19.0068 18.6072 PRESSURE: 354400 -2.55962 -17.7084 -88.2834 53.8852 -30.9901 72.4282 -3.59571 33.7683 79.2745 GPRESSURE: 354400 15.1967 61.408 -40.4527 95.7218 -3.37552 127.165 -4.60501 45.4743 123.025 PRESSAVG: 354400 -47.183 10.2818 -107.379 117.067 -50.7784 11.3552 -37.8506 8.52235 -49.9723 GPRESSAVG: 354400 -55.8936 10.9157 -118.245 113.306 -44.3465 7.207 -35.4024 21.3347 -48.2794 TIMING: 354400 CPU: 1073.82, 0.00295867/step Wall: 1073.82, 0.00295868/step, 0.119662 hours remaining, 207.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 354400 733.9128 2040.1154 1963.8279 113.0912 -205795.2054 17576.0460 109.0003 0.0000 34397.9541 -148861.2577 300.4059 -183259.2118 -148765.8815 299.2235 15.2416 44.9488 556072.4493 -49.3112 -49.5065 PRESSURE: 354440 232.704 115.895 -135.866 102.471 65.834 183.548 -107.986 184.817 60.68 GPRESSURE: 354440 275.912 146.854 -177.987 147.834 101.043 215.543 -82.4133 129.996 58.7055 PRESSAVG: 354440 39.1899 52.4905 -99.1308 76.8107 59.2756 96.5431 -35.6472 73.9105 -119.889 GPRESSAVG: 354440 46.2028 62.1552 -106.31 72.1347 51.165 96.7312 -35.8315 72.6734 -120.139 TIMING: 354440 CPU: 1073.94, 0.00296272/step Wall: 1073.94, 0.00296272/step, 0.119793 hours remaining, 207.484375 MB of memory in use. ENERGY: 354440 715.0072 2017.3375 1980.1348 114.0181 -205832.1507 17888.8600 108.5259 0.0000 34159.4198 -148848.8474 298.3227 -183008.2672 -148753.6701 299.8018 119.7393 145.2201 556110.2637 -7.1410 -7.5905 PRESSURE: 354480 11.5873 -13.9739 -23.314 -67.1523 -159.857 227.734 -42.4349 153.086 -322.663 GPRESSURE: 354480 59.964 1.49654 -10.7108 21.5647 -155.163 185.503 3.36125 192.059 -274.621 PRESSAVG: 354480 10.8682 76.6972 3.59176 46.0323 -0.483396 166.154 13.1581 107.827 -109.089 GPRESSAVG: 354480 11.1278 72.3085 0.0737768 45.4308 3.67902 169.831 17.9404 109.369 -113.344 TIMING: 354480 CPU: 1074.06, 0.00296122/step Wall: 1074.06, 0.00296122/step, 0.119699 hours remaining, 207.484375 MB of memory in use. ENERGY: 354480 759.7504 2080.8751 1974.9687 100.9334 -205505.2367 17602.4298 114.1931 0.0000 34104.6913 -148767.3949 297.8448 -182872.0862 -148673.0287 299.5545 -156.9775 -123.2733 556598.3684 -32.9013 -32.8457 PRESSURE: 354520 287.979 2.91949 -18.1785 -91.9814 193.451 36.5082 -27.9712 31.7582 22.8423 GPRESSURE: 354520 292.542 9.23733 0.857652 -86.2056 260.823 -66.1552 -91.795 79.4408 42.5099 PRESSAVG: 354520 100.067 -0.79805 21.9516 -73.5346 16.3565 132.185 -2.95194 72.598 -109.825 GPRESSAVG: 354520 98.566 -9.37994 26.4802 -72.9736 12.4637 114.939 -6.63164 64.0042 -104.375 TIMING: 354520 CPU: 1074.18, 0.00298049/step Wall: 1074.18, 0.00298049/step, 0.120445 hours remaining, 207.484375 MB of memory in use. ENERGY: 354520 713.2824 2039.5682 1968.9493 112.2743 -206065.5834 17843.9670 107.9513 0.0000 34435.9614 -148843.6294 300.7378 -183279.5908 -148750.0816 299.6533 168.0906 198.6251 555115.1685 2.1994 2.2181 PRESSURE: 354560 167.95 94.0106 -140.575 36.5558 66.2398 -151.009 -155.85 -56.329 -185.535 GPRESSURE: 354560 213.875 94.5101 -170.863 56.5403 88.7904 -98.2779 -159.835 -75.9773 -159.778 PRESSAVG: 354560 69.3473 13.3812 -71.8291 -73.4449 70.5478 -0.939791 -87.7314 64.5148 -56.6368 GPRESSAVG: 354560 66.076 12.4061 -67.2584 -64.9982 69.0412 11.825 -88.8049 78.0453 -53.9491 TIMING: 354560 CPU: 1074.3, 0.00300551/step Wall: 1074.3, 0.00300551/step, 0.121423 hours remaining, 207.484375 MB of memory in use. ENERGY: 354560 687.2846 2015.4403 1983.3011 104.9262 -205714.2371 17519.4017 101.9867 0.0000 34392.9534 -148908.9431 300.3622 -183301.8965 -148812.6420 299.9809 16.2184 47.6291 555424.6607 27.7528 27.0560 PRESSURE: 354600 -298.177 1.87625 141.349 33.731 48.2217 59.8245 162.449 179.451 -124.179 GPRESSURE: 354600 -191.788 58.3302 142.493 -58.212 49.1247 55.5217 102.988 146.519 -138.517 PRESSAVG: 354600 -48.9723 31.3089 -12.0961 12.0382 55.5852 -1.15775 -14.6006 120.109 -44.8444 GPRESSAVG: 354600 -47.2414 34.6138 -5.16104 13.0146 58.6179 2.37553 -18.5073 108.016 -49.5322 TIMING: 354600 CPU: 1074.42, 0.0029891/step Wall: 1074.42, 0.0029891/step, 0.120727 hours remaining, 207.484375 MB of memory in use. ENERGY: 354600 756.6209 2072.7479 1959.9545 103.4315 -206285.3486 17790.8359 107.7780 0.0000 34538.8216 -148955.1582 301.6361 -183493.9798 -148855.6325 300.1590 -124.7115 -93.7270 555550.0709 -12.7438 -12.7186 PRESSURE: 354640 -383.743 40.4889 40.077 99.9525 140.67 -57.3465 79.2486 22.2965 43.9852 GPRESSURE: 354640 -332.827 39.2562 64.6543 78.0294 173.339 -4.16608 37.1311 -65.1181 59.5808 PRESSAVG: 354640 -93.4906 50.8519 12.9567 102.83 22.6509 -32.9974 50.4885 69.603 83.0671 GPRESSAVG: 354640 -96.4616 62.4973 17.1162 90.9795 25.6129 -28.1099 52.9359 77.6451 81.878 TIMING: 354640 CPU: 1074.53, 0.00290124/step Wall: 1074.53, 0.00290124/step, 0.117145 hours remaining, 207.484375 MB of memory in use. ENERGY: 354640 719.9451 1994.9116 1968.8077 113.6031 -205832.3020 17599.1826 111.6462 0.0000 34316.2406 -149007.9652 299.6923 -183324.2058 -148914.6037 300.2563 -66.3625 -33.3024 556117.4640 4.0758 3.6765 PRESSURE: 354680 -120.156 -37.5448 -50.7669 58.6249 -75.0226 -37.7452 1.215 -74.3875 198.317 GPRESSURE: 354680 -64.1222 -14.0278 -41.7603 68.6359 -52.7888 11.2267 16.8629 -71.9728 220.056 PRESSAVG: 354680 -174.62 48.5074 24.4427 126.994 8.00169 -56.5309 69.3856 -36.2538 38.4363 GPRESSAVG: 354680 -173.931 36.2874 16.1992 129.917 5.17519 -62.5976 63.0147 -31.3251 40.9133 TIMING: 354680 CPU: 1074.65, 0.00294202/step Wall: 1074.65, 0.00294202/step, 0.11876 hours remaining, 207.484375 MB of memory in use. ENERGY: 354680 719.6648 2032.2985 1981.3525 112.8621 -205849.7541 17700.8065 112.1678 0.0000 34158.7322 -149031.8697 298.3167 -183190.6018 -148936.0302 298.8009 1.0462 34.3816 556300.6755 -42.7273 -42.6141 PRESSURE: 354720 -196.507 -96.0336 -131.47 83.4825 -143.928 118.74 -66.5363 29.742 84.1022 GPRESSURE: 354720 -174.93 -82.5619 -141.087 9.20471 -85.5132 130.823 -27.9161 59.6446 96.531 PRESSAVG: 354720 -113.967 -108.688 -82.8043 29.2957 95.8841 28.4111 -11.2271 -40.446 58.0722 GPRESSAVG: 354720 -115.999 -108.151 -84.8721 38.6729 95.8307 30.798 0.50111 -49.8291 60.5572 TIMING: 354720 CPU: 1074.77, 0.00294689/step Wall: 1074.77, 0.00294689/step, 0.118923 hours remaining, 207.484375 MB of memory in use. ENERGY: 354720 699.8781 2057.6027 1994.7242 111.5844 -205955.1322 17612.3213 110.2215 0.0000 34279.4400 -149089.3600 299.3709 -183368.8000 -148991.7680 298.8322 -85.4442 -54.6373 557163.6170 13.3297 13.4629 PRESSURE: 354760 87.5008 -63.3323 -20.8125 107.088 -3.46874 83.7693 43.3197 35.0649 139.23 GPRESSURE: 354760 94.0742 6.02961 46.4657 40.4975 97.873 99.1168 43.3791 122.582 131.137 PRESSAVG: 354760 -98.0027 -110.931 -136.288 72.78 8.82735 75.9504 -68.9932 11.4186 107.109 GPRESSAVG: 354760 -95.5557 -111.032 -127.91 67.0902 5.24294 83.1336 -81.4099 9.98246 107.604 TIMING: 354760 CPU: 1074.89, 0.00297021/step Wall: 1074.89, 0.00297021/step, 0.119832 hours remaining, 207.484375 MB of memory in use. ENERGY: 354760 723.8112 2094.4019 1975.5961 112.2880 -206215.0507 17930.9347 109.4173 0.0000 34201.9733 -149066.6282 298.6943 -183268.6015 -148967.0569 298.6262 74.4206 107.6948 557491.9915 5.9779 5.7638 PRESSURE: 354800 7.44865 -204.071 55.687 -108.806 -163.451 101.101 63.4903 134.893 21.8054 GPRESSURE: 354800 49.9712 -207.846 85.3589 -31.9648 -132.433 138.961 45.456 40.5297 44.8268 PRESSAVG: 354800 10.8109 -68.8241 49.6358 72.9166 -114.145 190.883 77.3312 181.998 113.997 GPRESSAVG: 354800 18.2062 -71.0216 43.8602 83.7071 -112.206 182.326 85.2049 185.012 104.493 TIMING: 354800 CPU: 1075.01, 0.0029077/step Wall: 1075.01, 0.0029077/step, 0.117277 hours remaining, 207.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 354800 737.9079 2065.2014 1990.5716 105.9297 -206030.3394 17752.6777 107.8916 0.0000 34248.3457 -149021.8139 299.0993 -183270.1596 -148922.2010 299.0080 -44.7323 -12.5449 557007.2826 3.5544 3.4975 PRESSURE: 354840 84.596 -21.6672 140.816 -0.864026 30.3419 -94.8123 73.8027 53.0759 244.84 GPRESSURE: 354840 104.088 -166.478 226.855 35.9174 119.527 -141.656 -7.4042 89.0933 232.974 PRESSAVG: 354840 45.3444 -88.5121 89.6034 -41.2033 -93.4909 29.1065 85.0542 131.688 109.547 GPRESSAVG: 354840 36.005 -79.2655 94.1063 -52.149 -91.3368 31.1891 84.03 119.401 117.41 TIMING: 354840 CPU: 1075.12, 0.00297556/step Wall: 1075.12, 0.00297557/step, 0.119981 hours remaining, 207.484375 MB of memory in use. ENERGY: 354840 727.7333 2018.5658 1972.6172 111.7760 -206203.2368 17994.3923 101.8887 0.0000 34205.1740 -149071.0894 298.7223 -183276.2634 -148977.0376 299.5061 119.9259 152.1965 556522.0316 20.4667 20.6926 PRESSURE: 354880 12.5212 72.1906 25.9649 34.3561 64.9507 -110.741 -84.7548 -36.7685 205.243 GPRESSURE: 354880 65.4332 98.4132 25.0622 100.175 53.1527 -90.5739 -60.4728 -109.294 253.003 PRESSAVG: 354880 -43.5082 -24.7759 105.797 -33.8233 31.0863 -51.6715 8.66545 54.3703 114.499 GPRESSAVG: 354880 -43.9213 -23.9203 101.8 -36.6157 28.0561 -47.2637 10.8061 66.0915 116.361 TIMING: 354880 CPU: 1075.24, 0.00291824/step Wall: 1075.24, 0.00291824/step, 0.117638 hours remaining, 207.484375 MB of memory in use. ENERGY: 354880 722.1845 2052.1148 1982.5180 115.6480 -206009.1305 17934.0094 111.8937 0.0000 34081.7009 -149009.0612 297.6440 -183090.7621 -148918.9042 299.0730 94.2384 123.8630 557039.5913 34.0257 33.4985 PRESSURE: 354920 -143.404 -236.692 138.378 -283.5 407.402 -68.1718 21.252 -79.1102 -129.628 GPRESSURE: 354920 -41.1115 -271.721 102.199 -217.747 381.999 55.4466 24.3352 -118.909 -118.709 PRESSAVG: 354920 -29.1064 60.9097 42.0413 11.4578 72.659 10.9762 -70.828 40.8449 6.96684 GPRESSAVG: 354920 -24.7642 54.0351 40.0753 13.974 73.3175 14.0748 -76.0838 25.4716 0.920044 TIMING: 354920 CPU: 1075.36, 0.00291073/step Wall: 1075.36, 0.00291073/step, 0.117302 hours remaining, 207.484375 MB of memory in use. ENERGY: 354920 677.2582 2111.2883 1964.4301 123.7164 -205750.6165 17783.7302 110.2379 0.0000 34031.0306 -148948.9248 297.2015 -182979.9554 -148851.1776 298.6331 44.7898 74.0597 557602.6952 16.8398 16.4911 PRESSURE: 354960 55.9795 142.002 -231.938 117.311 214.375 -24.9416 -257.157 -22.977 17.0527 GPRESSURE: 354960 73.5704 79.6899 -197.503 56.7947 181.1 -28.4823 -192.088 -59.2556 112.318 PRESSAVG: 354960 -74.2517 -47.0604 9.75326 -84.7602 184.469 8.83712 -70.2745 8.74731 -160.367 GPRESSAVG: 354960 -76.6816 -51.1583 14.9582 -84.33 185.653 9.35135 -67.5317 18.6685 -158.579 TIMING: 354960 CPU: 1075.47, 0.00290478/step Wall: 1075.47, 0.00290478/step, 0.11703 hours remaining, 207.484375 MB of memory in use. ENERGY: 354960 691.4983 2064.2007 1999.6034 111.8212 -206360.4538 17918.5561 115.6953 0.0000 34481.0110 -148978.0678 301.1312 -183459.0788 -148878.5806 300.1278 95.8024 122.3292 556582.3993 -16.7165 -16.5360 PRESSURE: 355000 -105.636 -1.62231 -22.417 27.8573 -290.997 95.0077 47.9291 55.8442 -210.088 GPRESSURE: 355000 -84.147 3.36942 -67.8594 28.1533 -222.28 11.314 51.7054 123.549 -206.124 PRESSAVG: 355000 -69.3926 19.0402 -152.535 26.2473 -3.66012 -14.9919 -120.94 -42.0103 -12.2671 GPRESSAVG: 355000 -74.3322 22.0519 -157.934 20.9809 -5.41925 -15.9717 -112.3 -41.4351 -5.2438 TIMING: 355000 CPU: 1075.59, 0.00298252/step Wall: 1075.59, 0.00298252/step, 0.120129 hours remaining, 207.484375 MB of memory in use. ENERGY: 355000 728.6226 1996.1542 1978.9783 104.9558 -205689.0511 17390.4177 133.6094 0.0000 34476.1042 -148880.2090 301.0884 -183356.3132 -148779.8533 300.2728 -202.2404 -170.8503 557539.0251 -28.4399 -28.3317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 355040 6.38532 -195.304 -102.67 -99.3475 86.307 65.7041 23.6315 -1.29962 -44.0521 GPRESSURE: 355040 30.7032 -196.457 -140.263 -190.876 110.815 66.253 93.4028 5.42277 -8.52178 PRESSAVG: 355040 27.4645 -138.242 -101.115 -80.3621 -37.8913 13.879 -7.40695 -36.7711 -121.35 GPRESSAVG: 355040 34.1746 -130.005 -110.012 -79.413 -40.928 -3.7492 -6.90162 -31.348 -124.998 TIMING: 355040 CPU: 1075.77, 0.00438519/step Wall: 1075.77, 0.00438519/step, 0.176577 hours remaining, 207.484375 MB of memory in use. ENERGY: 355040 737.8652 2024.6034 1993.1090 106.2192 -205805.5038 17675.8315 123.0028 0.0000 34240.4160 -148904.4567 299.0301 -183144.8727 -148811.5882 300.0149 16.2134 44.3322 556665.5858 -43.9255 -43.9170 PRESSURE: 355080 16.0039 -60.8554 -126.027 46.6202 -7.44263 230.9 35.7971 185.214 -138.734 GPRESSURE: 355080 66.4246 -77.5662 -56.8219 31.139 42.8858 281.46 52.8976 160.852 -143.568 PRESSAVG: 355080 -74.3255 -158.206 -108.249 -43.0721 70.8495 166.756 43.5453 106.324 77.8829 GPRESSAVG: 355080 -75.2788 -165.246 -94.8545 -39.7368 75.7634 173.762 31.1747 105.827 73.6925 TIMING: 355080 CPU: 1075.89, 0.00297396/step Wall: 1075.89, 0.00297397/step, 0.119719 hours remaining, 207.484375 MB of memory in use. ENERGY: 355080 684.8509 2020.7678 1973.0534 99.5556 -205945.6266 17632.2532 124.0804 0.0000 34501.6826 -148909.3827 301.3118 -183411.0653 -148799.5350 299.0466 -43.3909 -11.4191 556656.1371 24.8023 24.7257 PRESSURE: 355120 26.9133 -189.226 4.41797 -165.162 -181.267 139.869 87.6911 55.9076 -117.588 GPRESSURE: 355120 102.92 -197.212 -21.107 -105.585 -177.159 83.2427 -16.8674 57.1357 -95.4269 PRESSAVG: 355120 181.68 -157.01 -63.0446 -93.38 -116.018 76.6236 66.5132 12.8085 -66.2827 GPRESSAVG: 355120 183.817 -153.799 -63.7327 -91.6398 -119.181 90.7949 66.8386 2.8211 -65.6303 TIMING: 355120 CPU: 1076, 0.00291082/step Wall: 1076, 0.00291082/step, 0.117144 hours remaining, 207.484375 MB of memory in use. ENERGY: 355120 754.8629 2051.0492 1976.7324 116.9976 -206402.2314 17927.1948 114.6003 0.0000 34568.6269 -148892.1673 301.8964 -183460.7942 -148796.9649 299.9622 -90.6473 -56.5554 557353.5856 -0.2070 -0.3317 PRESSURE: 355160 132.799 42.9323 241.853 -28.4757 238.622 284.668 270.611 150.943 123.179 GPRESSURE: 355160 149.794 97.8171 280.82 -119.206 259.78 306.186 214.168 68.2139 186.529 PRESSAVG: 355160 -3.61271 10.6998 76.9232 -14.9262 50.88 90.8144 127.374 -17.1359 -50.7661 GPRESSAVG: 355160 -11.2449 1.50524 80.376 -13.9542 52.6026 85.926 127.843 -17.364 -44.7982 TIMING: 355160 CPU: 1076.12, 0.00290107/step Wall: 1076.12, 0.00290107/step, 0.11672 hours remaining, 207.484375 MB of memory in use. ENERGY: 355160 741.1762 2074.5516 1974.0056 109.3574 -206208.7573 17929.9730 105.0387 0.0000 34314.7292 -148959.9257 299.6791 -183274.6549 -148867.0577 300.2802 164.8664 198.7011 556432.1127 -1.1663 -1.1468 PRESSURE: 355200 7.94449 153.202 111.903 32.2878 271.142 313.591 111.73 173.026 173.798 GPRESSURE: 355200 82.5123 141.361 86.8287 164.256 239.054 277.486 130.116 92.556 238.658 PRESSAVG: 355200 -66.9488 33.2007 108.257 -61.634 41.8664 198.481 114.765 67.4749 -4.2848 GPRESSAVG: 355200 -57.352 48.8384 100.24 -78.884 35.6006 181.379 119.912 73.3081 -7.7108 TIMING: 355200 CPU: 1076.24, 0.00289416/step Wall: 1076.24, 0.00289416/step, 0.116409 hours remaining, 207.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 355200 730.7876 2028.7923 1962.9295 109.1681 -206040.1685 17755.4131 109.7246 0.0000 34357.8426 -148985.5107 300.0556 -183343.3533 -148897.8111 300.1477 150.9613 186.7416 555768.8588 -9.7891 -9.8207 PRESSURE: 355240 -132.665 -142.021 48.5629 -226.667 -155.236 118.877 -18.9442 -77.2542 -183.097 GPRESSURE: 355240 -70.2685 -196.719 63.2446 -130.853 -139.412 131.61 -46.6232 -80.6013 -159.765 PRESSAVG: 355240 66.7447 20.5383 130.306 -77.7117 -16.4946 161.395 86.7012 -12.5006 32.8099 GPRESSAVG: 355240 61.5788 19.4389 134.662 -63.3584 -7.61625 170.409 91.6184 -14.9934 30.5108 TIMING: 355240 CPU: 1076.35, 0.00288011/step Wall: 1076.35, 0.00288011/step, 0.115812 hours remaining, 207.484375 MB of memory in use. ENERGY: 355240 732.5665 2059.6410 1952.8786 118.3538 -205738.7204 17550.1156 109.5107 0.0000 34285.2558 -148930.3983 299.4217 -183215.6541 -148835.0996 299.1949 -156.9993 -123.1485 556241.6888 27.6866 28.1578 PRESSURE: 355280 -292.953 2.91961 111.993 -37.6768 -308.516 141.195 -8.21698 -64.0204 33.1653 GPRESSURE: 355280 -206.282 -24.6216 104.423 69.3592 -366.787 90.3344 37.4577 -21.8959 98.4644 PRESSAVG: 355280 -20.0204 -7.42194 110.287 -72.8141 42.4651 135.645 22.6185 -72.9228 -11.0401 GPRESSAVG: 355280 -19.6192 -11.8201 109.028 -77.5406 39.8322 137.357 13.6703 -63.7089 -7.15093 TIMING: 355280 CPU: 1076.47, 0.00292129/step Wall: 1076.47, 0.0029213/step, 0.117436 hours remaining, 207.484375 MB of memory in use. ENERGY: 355280 720.7621 2115.9073 1957.1729 118.3711 -205768.9961 17529.3358 117.2029 0.0000 34340.1845 -148870.0596 299.9014 -183210.2441 -148773.0618 300.0499 -189.4346 -158.2014 556776.8501 3.8015 4.3541 PRESSURE: 355320 67.2058 99.5231 138.641 95.6417 33.8144 160.71 54.1803 69.3708 -80.1741 GPRESSURE: 355320 45.185 12.9093 116.847 28.2725 148.732 165.373 173.471 -27.1181 -80.0939 PRESSAVG: 355320 61.4799 3.47899 113.795 -19.5004 -151.145 178.337 9.13212 23.762 75.5581 GPRESSAVG: 355320 55.0983 0.228118 110.367 -20.3303 -146.202 182.906 6.06569 11.1241 77.2307 TIMING: 355320 CPU: 1076.58, 0.00289647/step Wall: 1076.58, 0.00289647/step, 0.116406 hours remaining, 207.484375 MB of memory in use. ENERGY: 355320 679.9368 2044.1660 1968.1107 100.5470 -206005.2061 17941.9965 115.6962 0.0000 34345.9364 -148808.8165 299.9516 -183154.7529 -148711.5207 300.4410 6.9487 37.9411 557071.7393 -4.7025 -4.6242 PRESSURE: 355360 -18.4329 -221.658 -47.0568 -202.893 201.49 -7.88682 -156.982 4.52253 189.648 GPRESSURE: 355360 -42.3142 -137.681 -40.8931 -170.3 307.636 -81.5228 -183.758 95.6879 197.841 PRESSAVG: 355360 -21.1844 -48.4923 95.8617 -39.7376 146.441 8.11532 -11.9093 -30.1874 -67.8766 GPRESSAVG: 355360 -18.1246 -48.6621 92.8517 -32.9585 141.441 10.6298 0.657907 -23.8162 -65.0798 TIMING: 355360 CPU: 1076.7, 0.00289461/step Wall: 1076.7, 0.00289461/step, 0.116299 hours remaining, 207.484375 MB of memory in use. ENERGY: 355360 737.9202 2040.6110 1988.8363 121.1529 -206173.0896 17936.3929 122.7387 0.0000 34369.1866 -148856.2510 300.1547 -183225.4375 -148763.5099 299.8161 124.2348 154.3878 556690.2035 19.1267 19.4121 PRESSURE: 355400 110.75 -214.783 2.81836 -225.647 44.1957 -71.2939 4.1599 -48.6204 -24.2143 GPRESSURE: 355400 136.052 -202.293 50.595 -220.128 122.263 -75.1562 19.1258 -84.891 -20.7269 PRESSAVG: 355400 -126.079 -101.477 -18.8663 -100.876 95.8263 -120.272 -69.4957 -108.46 4.82004 GPRESSAVG: 355400 -126.093 -98.8952 -6.21781 -102.22 92.6805 -117.872 -69.2387 -116.478 6.68221 TIMING: 355400 CPU: 1076.82, 0.00290521/step Wall: 1076.82, 0.00290521/step, 0.116693 hours remaining, 207.484375 MB of memory in use. ENERGY: 355400 745.5017 2090.4230 1960.7392 131.3911 -205892.1105 17802.0365 101.7752 0.0000 34170.7072 -148889.5366 298.4213 -183060.2438 -148797.4634 299.5454 43.5772 79.1959 556440.7892 -8.4776 -8.9100 PRESSURE: 355440 175.063 136.07 -81.8607 86.4912 229.702 -65.2632 -135.282 -49.8805 -103.153 GPRESSURE: 355440 215.867 100.224 -83.2251 83.9684 261.284 -137.648 -27.5446 -42.5615 -78.5611 PRESSAVG: 355440 -43.6722 38.2612 47.6906 11.9802 58.8156 -18.3231 37.0554 -2.09449 52.058 GPRESSAVG: 355440 -41.0112 38.2084 43.7685 5.37272 63.2549 -21.3779 39.2346 10.4968 44.0242 TIMING: 355440 CPU: 1076.93, 0.00291805/step Wall: 1076.93, 0.00291805/step, 0.117176 hours remaining, 207.484375 MB of memory in use. ENERGY: 355440 704.3680 2052.6660 1965.6612 108.0747 -206119.7294 17829.3045 105.7069 0.0000 34502.8554 -148851.0925 301.3220 -183353.9480 -148749.6959 299.4464 100.5375 132.8632 556226.5349 22.4004 22.0893 PRESSURE: 355480 -240.421 -122.797 382.944 -166.338 58.8515 41.8115 229.078 112.718 -84.7417 GPRESSURE: 355480 -185.19 -69.8336 400.69 -238.327 105.332 28.7818 252.048 102.798 -78.3061 PRESSAVG: 355480 2.56442 12.1064 201.614 -52.7274 96.058 51.2771 91.3213 91.9035 -95.7892 GPRESSAVG: 355480 1.80726 4.27364 187.705 -48.1876 100.823 48.3736 93.2037 92.3253 -100.055 TIMING: 355480 CPU: 1077.05, 0.00290057/step Wall: 1077.05, 0.00290057/step, 0.116442 hours remaining, 207.484375 MB of memory in use. ENERGY: 355480 750.4211 2053.1525 1965.3512 125.6544 -205946.6994 17721.6506 121.9148 0.0000 34345.6286 -148862.9262 299.9489 -183208.5547 -148766.2269 300.1258 -88.7704 -52.7213 557356.3131 0.9444 0.8586 PRESSURE: 355520 -86.2294 -31.7706 64.3751 -78.4833 -201.863 -90.6699 -44.5143 -77.3363 -53.0584 GPRESSURE: 355520 -29.3702 35.3383 96.5954 -156.058 -248.817 -54.8066 79.4509 -94.2618 31.2176 PRESSAVG: 355520 -61.4608 -6.86904 209.616 -39.6094 53.4842 88.8071 66.0624 117.594 14.8833 GPRESSAVG: 355520 -63.3467 3.83837 227.233 -47.1743 52.3015 97.3021 58.8949 110.523 18.3058 TIMING: 355520 CPU: 1077.17, 0.00295721/step Wall: 1077.17, 0.00295721/step, 0.118683 hours remaining, 207.484375 MB of memory in use. ENERGY: 355520 735.2149 2070.6757 1983.3593 112.1281 -205980.0226 17709.1715 111.0079 0.0000 34511.0418 -148747.4235 301.3935 -183258.4652 -148649.5739 300.9197 -113.7169 -82.3231 557093.0824 2.3022 2.4202 PRESSURE: 355560 -247.636 106.667 -22.2063 -2.52436 -41.5635 -9.96553 15.7152 -48.2452 -421.074 GPRESSURE: 355560 -185.45 151.997 -36.2174 -7.10882 -21.2165 55.7986 82.3287 -109.998 -403.121 PRESSAVG: 355560 80.3701 50.2457 25.239 -33.7794 19.9228 -26.2534 -8.98222 -21.512 -123.717 GPRESSAVG: 355560 85.1811 32.6369 22.3105 -23.2717 16.9073 -39.3849 -14.1972 -12.3932 -126.264 TIMING: 355560 CPU: 1077.28, 0.00293422/step Wall: 1077.28, 0.00293422/step, 0.117727 hours remaining, 207.484375 MB of memory in use. ENERGY: 355560 695.9256 2081.6661 1994.4195 119.1113 -205731.0255 17561.3642 117.0222 0.0000 34342.0581 -148819.4584 299.9177 -183161.5164 -148722.8274 300.5327 -236.7578 -203.2624 558621.3879 -7.8080 -8.0586 PRESSURE: 355600 -148.018 97.9535 96.4493 -4.41971 -268.348 -168.382 180.42 -169.41 -19.9669 GPRESSURE: 355600 -114.29 81.7807 148.944 -87.2295 -252.923 -157.267 149.402 -242.018 28.5642 PRESSAVG: 355600 48.1746 12.3462 62.6217 -91.9389 -49.8869 -75.9598 124.579 -104.904 16.6848 GPRESSAVG: 355600 42.9647 27.6304 60.204 -98.5115 -51.6228 -74.3696 126.947 -113.341 23.2322 TIMING: 355600 CPU: 1077.4, 0.00290479/step Wall: 1077.4, 0.00290479/step, 0.116515 hours remaining, 207.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 355600 751.1927 2004.9498 1998.5055 115.2073 -206089.6556 17673.8063 115.4408 0.0000 34527.8862 -148902.6669 301.5406 -183430.5531 -148797.8978 300.5621 -145.4441 -112.8830 557303.4486 4.9909 4.8580 PRESSURE: 355640 -113.971 -40.2406 -6.29148 -100.291 50.5361 36.1425 48.7879 96.0538 72.7514 GPRESSURE: 355640 -84.5828 2.72493 17.3097 -61.7787 94.3632 5.48619 26.7378 84.503 93.005 PRESSAVG: 355640 -79.6821 87.7984 -57.9943 5.91804 -24.195 -60.5753 20.7111 -38.4217 177.614 GPRESSAVG: 355640 -80.4814 78.4414 -64.0635 10.9107 -25.415 -62.2155 23.842 -39.9884 179.177 TIMING: 355640 CPU: 1077.52, 0.00292077/step Wall: 1077.52, 0.00292077/step, 0.117123 hours remaining, 207.484375 MB of memory in use. ENERGY: 355640 713.8196 2013.1309 1981.1055 114.3791 -205784.0389 17754.1378 110.6657 0.0000 34246.9893 -148849.8109 299.0875 -183096.8002 -148750.6083 299.1402 3.1056 34.2618 557006.9150 24.5790 24.4269 PRESSURE: 355680 -66.9417 133.751 -225.065 116.506 390.414 -55.7748 -188.877 75.9217 171.535 GPRESSURE: 355680 -55.2106 61.2274 -259.461 96.4161 443.347 -110.595 -189.445 80.3607 200.98 PRESSAVG: 355680 -148.678 121.225 -71.1003 83.3989 100.508 -18.0403 -35.9389 84.8985 95.6551 GPRESSAVG: 355680 -139.051 122.541 -60.5023 89.9726 100.944 -21.7566 -47.4179 96.6946 86.427 TIMING: 355680 CPU: 1077.63, 0.00290867/step Wall: 1077.63, 0.00290867/step, 0.116605 hours remaining, 207.484375 MB of memory in use. ENERGY: 355680 705.0573 2043.4887 1943.9306 114.9024 -205843.5211 17871.8173 109.7768 0.0000 34245.6714 -148808.8767 299.0760 -183054.5481 -148716.6275 299.2189 165.0023 196.3723 556650.7022 15.8284 16.1067 PRESSURE: 355720 -79.1364 30.0296 -32.1349 11.0214 -39.8443 -236.895 28.6545 -122.484 14.6763 GPRESSURE: 355720 -46.4195 46.974 -103.551 -21.585 -8.52753 -238.087 7.35042 -103.398 56.4522 PRESSAVG: 355720 -43.0479 17.3809 -171.569 5.68599 31.4427 -138.751 -121.539 -4.29935 29.2411 GPRESSAVG: 355720 -44.3138 15.1944 -178.572 2.72018 34.2409 -128.412 -102.652 -15.9371 28.3572 TIMING: 355720 CPU: 1077.75, 0.0029356/step Wall: 1077.75, 0.0029356/step, 0.117652 hours remaining, 207.484375 MB of memory in use. ENERGY: 355720 741.0688 2067.1116 1971.5003 110.4437 -205864.4443 17575.5980 116.6049 0.0000 34504.0848 -148778.0322 301.3328 -183282.1170 -148680.6077 300.3332 -34.7681 0.5017 556104.1537 5.8786 6.0948 PRESSURE: 355760 -71.7486 42.4025 26.587 -32.7998 513.878 -152.542 17.5851 -170.425 78.9532 GPRESSURE: 355760 11.9828 129.612 30.6793 -55.1354 501.831 -159.348 -13.9525 -95.3063 115.262 PRESSAVG: 355760 -153.573 60.5215 -40.2333 6.77257 104.257 -143.39 -21.3203 -93.1191 -9.30455 GPRESSAVG: 355760 -152.138 61.2108 -36.2014 -2.1539 101.771 -148.205 -28.4469 -90.399 -7.51739 TIMING: 355760 CPU: 1077.87, 0.00292044/step Wall: 1077.87, 0.00292044/step, 0.117012 hours remaining, 207.484375 MB of memory in use. ENERGY: 355760 766.6012 2077.8691 1965.7987 112.5729 -205836.1610 17944.6705 120.2952 0.0000 34129.6501 -148718.7034 298.0627 -182848.3535 -148630.5717 300.2631 173.6944 209.6921 556081.5674 -19.5401 -19.2947 PRESSURE: 355800 220.601 82.744 35.972 36.8802 139.614 128.368 3.09337 36.0199 203.064 GPRESSURE: 355800 287.189 107.947 92.8096 49.501 188.375 104.505 -2.24443 24.0252 183.72 PRESSAVG: 355800 -31.7776 66.4424 -15.493 7.56016 98.1845 -96.3521 -32.914 -150.635 -69.1789 GPRESSAVG: 355800 -35.9922 71.3759 -21.7552 9.51162 100.914 -98.7818 -45.3859 -146.333 -68.8656 TIMING: 355800 CPU: 1077.98, 0.00292336/step Wall: 1077.98, 0.00292336/step, 0.117097 hours remaining, 207.484375 MB of memory in use. ENERGY: 355800 699.9115 2038.8384 1985.7168 117.5544 -206099.5841 18080.6289 113.2960 0.0000 34391.2553 -148672.3826 300.3474 -183063.6379 -148577.1537 299.9599 187.7597 219.7613 556382.7557 -0.9240 -1.3146 PRESSURE: 355840 -86.5018 94.9535 -143.924 27.2114 77.1356 -195.511 -165.944 -328.485 -234.033 GPRESSURE: 355840 -102.054 157.686 -132.226 -54.4591 144.406 -184.199 -168.021 -277.551 -187.907 PRESSAVG: 355840 -33.587 161.339 -96.1118 102.485 155.708 -20.4345 -120.794 -128.268 -114.962 GPRESSAVG: 355840 -28.9174 162.966 -93.7434 103.157 152.103 -12.073 -115.741 -136.605 -115.082 TIMING: 355840 CPU: 1078.1, 0.00287606/step Wall: 1078.1, 0.00287606/step, 0.11517 hours remaining, 207.484375 MB of memory in use. ENERGY: 355840 756.2131 2012.1218 1958.2138 105.5505 -205879.1620 17874.0899 112.0811 0.0000 34430.4165 -148630.4753 300.6894 -183060.8918 -148541.4234 300.3170 -81.1329 -48.5180 557020.4612 2.3864 2.7011 PRESSURE: 355880 110.942 30.41 40.1189 46.2144 200.75 119.049 51.8429 84.5816 -17.7285 GPRESSURE: 355880 189.954 94.447 -63.8908 -19.0118 263.695 81.3658 132.631 71.3038 -63.5141 PRESSAVG: 355880 90.837 44.8803 -52.0583 17.8881 171.229 20.3294 -64.9271 -57.2505 -62.899 GPRESSAVG: 355880 90.7737 44.335 -50.8169 14.3927 174.53 13.1769 -49.6027 -47.2836 -65.3891 TIMING: 355880 CPU: 1078.22, 0.00289235/step Wall: 1078.22, 0.00289235/step, 0.11579 hours remaining, 207.484375 MB of memory in use. ENERGY: 355880 745.1207 2104.7713 1953.6820 108.8590 -205956.5992 18079.5187 114.2269 0.0000 34148.2928 -148702.1279 298.2255 -182850.4207 -148607.8154 299.6627 97.9878 130.0448 557051.8527 66.3890 66.6383 PRESSURE: 355920 -143.146 14.1268 -227.204 24.0138 -259.617 70.9406 -141.192 69.5586 85.6601 GPRESSURE: 355920 -85.0547 -4.49154 -270.339 34.8407 -252.024 105.943 -104.936 82.4397 106.508 PRESSAVG: 355920 40.0271 -86.6732 -89.023 -87.2244 -136.496 115.76 -31.7646 92.6544 -60.2803 GPRESSAVG: 355920 32.6877 -91.927 -91.4835 -78.7722 -134.535 113.361 -47.1194 82.1275 -54.1296 TIMING: 355920 CPU: 1078.33, 0.00291297/step Wall: 1078.33, 0.00291297/step, 0.116583 hours remaining, 207.484375 MB of memory in use. ENERGY: 355920 736.5785 2079.7088 1978.9532 116.2402 -205650.0837 17686.0761 112.1523 0.0000 34296.9001 -148643.4745 299.5234 -182940.3745 -148546.2688 298.3498 -105.7009 -76.8566 557522.7133 -52.2496 -51.9921 PRESSURE: 355960 -57.1927 113.587 -112.752 152.807 -92.2179 -61.421 -55.8095 -60.785 -363.428 GPRESSURE: 355960 27.2137 163.034 -170.373 134.099 -78.6635 -30.3642 10.51 -67.3914 -362.878 PRESSAVG: 355960 80.549 122.695 -125.279 164.586 77.1738 28.4121 -36.0653 37.6463 -188.035 GPRESSAVG: 355960 79.7818 123.611 -121.332 156.288 78.1821 31.904 -28.9264 43.1922 -189.877 TIMING: 355960 CPU: 1078.45, 0.0028762/step Wall: 1078.45, 0.0028762/step, 0.11508 hours remaining, 207.484375 MB of memory in use. ENERGY: 355960 719.9811 2075.4952 1957.2871 122.3298 -205507.4668 17446.1249 103.4808 0.0000 34310.9165 -148771.8512 299.6458 -183082.7677 -148682.3598 299.8640 -170.9464 -138.1094 557840.0448 -10.1042 -10.6378 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 356000 WRITING COORDINATES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 356000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 356000 -278.361 37.6275 -131.931 63.352 -205.634 110.402 -85.7944 72.4224 -4.97049 GPRESSURE: 356000 -238.552 21.45 -112.065 -2.58082 -146.294 177.823 -77.0278 93.6333 -1.98764 PRESSAVG: 356000 56.4338 -83.7574 31.5812 -58.6605 28.3196 62.8747 69.3089 59.5816 -2.42948 GPRESSAVG: 356000 60.315 -79.7347 27.4967 -55.596 26.8649 70.7875 65.3619 56.6222 -5.47725 TIMING: 356000 CPU: 1078.58, 0.00333291/step Wall: 1078.58, 0.00333291/step, 0.133316 hours remaining, 207.484375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 356000 691.3420 2088.6060 1980.7714 117.9171 -205341.3810 17222.8482 111.2621 0.0000 34357.7271 -148770.9072 300.0546 -183128.6343 -148676.6586 299.8995 -162.9888 -128.9446 557395.5344 27.4413 27.2342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 356000 PRESSURE: 356040 -67.835 49.7703 38.4748 77.4377 -158.962 121.586 97.4312 21.2938 -172.919 GPRESSURE: 356040 -26.3177 0.885478 4.3717 169.992 -68.8216 162.323 35.5585 7.13652 -201.567 PRESSAVG: 356040 -31.5127 28.1595 -128.202 62.2308 53.8152 94.9206 -71.79 7.62019 70.9555 GPRESSAVG: 356040 -29.3083 30.9975 -128.406 61.0247 55.3707 83.59 -60.0883 11.3049 67.6673 TIMING: 356040 CPU: 1078.7, 0.00296758/step Wall: 1078.7, 0.00296758/step, 0.11867 hours remaining, 207.484375 MB of memory in use. ENERGY: 356040 728.4386 2082.2809 1987.6166 107.0869 -205318.3482 17402.4561 123.1836 0.0000 34296.1363 -148591.1492 299.5167 -182887.2856 -148491.1414 300.4292 -133.2388 -98.9020 557767.5398 31.0860 31.2432 PRESSURE: 356080 -103.758 -61.172 41.5497 -102.776 -149.064 59.8365 105.036 -19.9515 9.63994 GPRESSURE: 356080 -113.081 -49.0911 12.5194 -95.5996 -88.2969 -34.4497 153.477 39.2716 48.1733 PRESSAVG: 356080 -21.2217 60.6374 -2.09372 58.2589 -79.7709 118.116 45.1829 21.6017 26.4855 GPRESSAVG: 356080 -28.6699 53.2881 9.82943 63.544 -79.8683 119.829 36.0178 13.1027 34.2243 TIMING: 356080 CPU: 1078.82, 0.0029194/step Wall: 1078.82, 0.0029194/step, 0.116711 hours remaining, 207.484375 MB of memory in use. ENERGY: 356080 706.5147 2062.0717 1970.9153 102.3748 -205605.0217 17592.2765 130.8480 0.0000 34385.8288 -148654.1918 300.3000 -183040.0206 -148562.0607 300.1831 -81.0608 -51.0683 556701.5603 -24.8357 -24.7713 PRESSURE: 356120 -119.368 -45.0722 157.492 -93.1151 119.742 -75.9817 143.665 -160.347 58.2354 GPRESSURE: 356120 -136.923 -51.3053 132.364 8.85672 171.527 -57.9838 143.631 -123.17 118.16 PRESSAVG: 356120 -196.77 -39.3792 18.5072 -87.3 -88.8934 108.177 51.5217 13.7046 127.283 GPRESSAVG: 356120 -186.425 -34.9194 10.3154 -96.942 -94.7264 112.595 46.7725 27.9809 122.217 TIMING: 356120 CPU: 1078.93, 0.00295824/step Wall: 1078.93, 0.00295824/step, 0.118231 hours remaining, 207.484375 MB of memory in use. ENERGY: 356120 765.5053 2060.3681 1954.8222 120.9144 -205582.1848 17658.2301 119.7982 0.0000 34276.9988 -148625.5477 299.3496 -182902.5465 -148529.4377 299.7406 19.5362 50.9215 556159.7008 -52.7934 -52.9782 PRESSURE: 356160 54.3683 -53.0691 97.071 -64.2938 -143.48 6.87725 40.8472 7.19406 257.419 GPRESSURE: 356160 86.4114 -62.8706 103.482 -67.77 -67.3369 -40.4351 -2.04249 5.23493 241.622 PRESSAVG: 356160 -58.1613 14.8068 92.3549 -18.6792 30.5398 -57.6729 60.8379 -107.135 160.776 GPRESSAVG: 356160 -63.3538 14.2414 86.4159 -8.83941 36.6618 -61.6612 74.5487 -109.165 159.803 TIMING: 356160 CPU: 1079.05, 0.00298843/step Wall: 1079.05, 0.00298842/step, 0.119404 hours remaining, 207.484375 MB of memory in use. ENERGY: 356160 755.1499 2047.4405 1970.7411 116.2992 -206030.7802 17809.9780 112.0851 0.0000 34549.9629 -148669.1234 301.7334 -183219.0863 -148567.2823 299.7329 56.1027 86.8989 555173.9600 44.3849 44.3702 PRESSURE: 356200 102.19 -125.945 130.984 -98.1084 -70.9309 33.815 57.5921 -5.53553 -285.111 GPRESSURE: 356200 122.452 -70.0681 101 -38.4188 -29.6378 20.9849 8.19688 15.6134 -264.084 PRESSAVG: 356200 103.183 -128.908 51.4047 -104.717 5.77604 38.9818 -17.625 36.5719 -69.3448 GPRESSAVG: 356200 100.125 -126.836 53.8657 -116.426 2.74122 31.4559 -24.3198 34.3684 -63.4144 TIMING: 356200 CPU: 1079.17, 0.00300603/step Wall: 1079.17, 0.00300603/step, 0.120074 hours remaining, 207.484375 MB of memory in use. ENERGY: 356200 745.8836 2048.6873 1987.1864 120.5287 -205859.3307 17661.8298 114.7396 0.0000 34473.3380 -148707.1372 301.0642 -183180.4752 -148606.5769 300.2353 -84.6174 -57.0899 556063.1916 13.2048 13.1507 PRESSURE: 356240 9.81201 102.888 -35.778 50.9179 -39.2251 -39.2405 -55.2956 -96.9458 16.3408 GPRESSURE: 356240 83.2675 94.6416 44.5877 118.9 -9.74043 -22.7196 -102.433 -87.8018 7.53583 PRESSAVG: 356240 -31.7476 -42.7245 28.7841 -48.2011 -100.894 -39.8848 -26.4292 -84.9455 55.3951 GPRESSAVG: 356240 -24.2517 -44.0215 39.9826 -37.9698 -104.436 -29.1764 -40.703 -88.6135 51.5486 TIMING: 356240 CPU: 1079.29, 0.00302126/step Wall: 1079.29, 0.00302126/step, 0.120649 hours remaining, 207.484375 MB of memory in use. ENERGY: 356240 736.0791 2072.5112 1974.0940 112.5616 -205780.6085 17707.0398 115.2934 0.0000 34415.7534 -148647.2760 300.5613 -183063.0294 -148551.9395 300.4646 -4.3574 27.0210 555663.1480 -25.7488 -25.7132 PRESSURE: 356280 -225.629 -120.04 164.529 -264.076 -184.361 250.242 201.823 226.309 13.9384 GPRESSURE: 356280 -164.865 -111.804 121.217 -219.48 -157.108 249.235 185.929 223.234 27.0784 PRESSAVG: 356280 10.5392 48.1594 20.8809 -49.3593 24.9614 24.3731 54.0287 -27.7007 -14.9499 GPRESSAVG: 356280 7.26978 44.1095 16.9985 -56.9399 33.7327 15.3358 68.5814 -24.787 -18.93 TIMING: 356280 CPU: 1079.41, 0.0029721/step Wall: 1079.41, 0.0029721/step, 0.118653 hours remaining, 207.484375 MB of memory in use. ENERGY: 356280 737.8695 2087.2307 1968.2269 111.9068 -205742.6508 17548.3467 120.4225 0.0000 34398.4080 -148770.2397 300.4099 -183168.6477 -148671.2552 300.1898 -132.0172 -98.2984 556859.4481 6.8503 7.3575 LDB: ============= START OF LOAD BALANCING ============== 1082.82 LDB: ============== END OF LOAD BALANCING =============== 1082.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1082.83 PRESSURE: 356320 23.7 104.676 -44.4685 -52.7022 -191.966 -178.082 -65.8495 -126.608 -93.7441 GPRESSURE: 356320 -9.94854 131.168 8.89379 -21.4485 -173.125 -166.05 -114.056 -86.7412 24.859 PRESSAVG: 356320 112.916 42.4714 4.58583 -133.026 -64.4287 -14.1128 5.24285 -0.921963 -130.936 GPRESSAVG: 356320 107.451 43.2786 10.1324 -132.928 -66.5024 4.54157 -3.42147 -6.73189 -122.657 TIMING: 356320 CPU: 1079.53, 0.00298498/step Wall: 1079.53, 0.00298498/step, 0.119134 hours remaining, 205.363281 MB of memory in use. ENERGY: 356320 742.4393 2045.3495 1974.6147 122.2739 -205848.2045 17810.4980 117.4531 0.0000 34263.1910 -148772.3849 299.2290 -183035.5759 -148666.4554 299.4555 -87.3366 -52.7383 556898.1215 -27.4831 -27.2362 PRESSURE: 356360 -276.208 -41.8673 61.2446 -153.774 -263.916 -73.2394 -21.7004 -30.1917 -44.2913 GPRESSURE: 356360 -246.248 -76.5842 94.3687 -183.246 -194.131 -100.089 -152.158 29.5077 -52.2457 PRESSAVG: 356360 -27.0704 17.323 84.877 -102.298 -161.667 -68.3125 19.479 -19.7996 75.7813 GPRESSAVG: 356360 -29.6294 11.6364 81.1581 -92.1514 -161.383 -83.646 21.0266 -14.5284 76.348 TIMING: 356360 CPU: 1079.65, 0.00296823/step Wall: 1079.65, 0.00296823/step, 0.118432 hours remaining, 205.363281 MB of memory in use. ENERGY: 356360 754.0632 2049.8285 1966.8691 120.4980 -205565.3173 17290.1886 114.8588 0.0000 34579.1686 -148689.8425 301.9885 -183269.0112 -148595.3700 299.9984 -194.8048 -164.2085 557282.0548 -37.6521 -38.2216 LDB: ============= START OF LOAD BALANCING ============== 1083.12 LDB: Largest compute 4820 load 0.028988 is 24.6% of average load 0.117836 LDB: Average compute 0.001714 is 1.5% of average load 0.117836 LDB: TIME 1083.12 LOAD: AVG 0.117836 MAX 0.162292 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.363 MB LDB: TIME 1083.12 LOAD: AVG 0.117836 MAX 0.162292 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.449 MB LDB: TIME 1083.12 LOAD: AVG 0.117836 MAX 0.162292 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.449 MB LDB: ============== END OF LOAD BALANCING =============== 1083.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1083.13 PRESSURE: 356400 70.8283 -190.467 62.5391 -276.505 -183.607 -296.033 17.4063 -207.495 285.976 GPRESSURE: 356400 143.049 -130.272 99.0711 -241.094 -95.7687 -187.026 -27.2203 -236.825 232.991 PRESSAVG: 356400 2.81493 -56.7368 31.4728 -159.678 -184.552 -147.465 -27.0886 -90.2265 137.654 GPRESSAVG: 356400 4.96272 -50.9998 32.2328 -162.355 -186.444 -142.132 -22.2992 -87.8012 135.86 TIMING: 356400 CPU: 1079.78, 0.00315603/step Wall: 1079.78, 0.00315603/step, 0.125891 hours remaining, 208.753906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 356400 759.7355 2087.0925 1997.7974 111.2780 -205355.1361 17490.3100 111.1375 0.0000 34098.3321 -148699.4531 297.7892 -182797.7852 -148610.0083 299.7054 57.7324 93.4240 556354.9099 -14.6943 -15.2069 PRESSURE: 356440 86.1876 145.977 -74.2 111.769 -71.6542 -46.7753 -78.5578 80.08 -63.0685 GPRESSURE: 356440 123.353 82.1777 -57.2569 91.8583 -106.969 -30.5898 -47.9141 25.1621 38.8443 PRESSAVG: 356440 7.58234 118.561 -78.9682 48.9843 -55.4723 -106.841 -103.953 2.07325 132.59 GPRESSAVG: 356440 10.8783 109.93 -74.352 51.6608 -57.3138 -113.591 -109.959 -0.76156 131.049 TIMING: 356440 CPU: 1079.9, 0.00297047/step Wall: 1079.9, 0.00297047/step, 0.118456 hours remaining, 208.957031 MB of memory in use. ENERGY: 356440 723.7185 2088.6626 1983.8818 120.3312 -205646.5078 17467.4731 113.5244 0.0000 34398.3401 -148750.5763 300.4093 -183148.9164 -148649.8537 298.8619 -16.1784 18.4095 557303.9903 28.2334 28.2044 PRESSURE: 356480 -35.9886 117.117 -9.09835 130.857 -294.117 71.5862 -1.24648 101.75 -150.715 GPRESSURE: 356480 -45.5951 67.3979 13.8264 185.438 -226.82 192.651 40.7454 10.9219 -118.293 PRESSAVG: 356480 178.76 40.7696 -51.7536 35.3461 -141.525 -42.3243 -57.2894 41.5101 -13.6109 GPRESSAVG: 356480 176.556 51.0541 -63.8007 29.4923 -137.675 -35.4135 -54.2719 38.948 -14.518 TIMING: 356480 CPU: 1080.01, 0.00290418/step Wall: 1080.01, 0.00290418/step, 0.11578 hours remaining, 209.027344 MB of memory in use. ENERGY: 356480 753.6224 2149.7318 2000.5114 111.4201 -205670.3888 17487.5526 114.5460 0.0000 34342.8187 -148710.1859 299.9244 -183053.0046 -148611.8537 298.9383 -160.2736 -130.2360 558263.4493 7.8746 8.1210 PRESSURE: 356520 111.676 289.858 33.8924 286.267 -31.5029 -101.054 47.5132 -106.272 -67.2956 GPRESSURE: 356520 130.91 196.654 118.252 258.777 -26.9146 -7.31009 -63.4265 -131.826 9.67302 PRESSAVG: 356520 38.3278 64.3558 -41.8703 78.8475 -159.751 -64.103 -33.958 -62.5721 -4.52109 GPRESSAVG: 356520 40.2009 56.5156 -40.8467 87.0622 -155.708 -63.1019 -27.1492 -60.3289 -8.00761 TIMING: 356520 CPU: 1080.13, 0.00294711/step Wall: 1080.13, 0.00294711/step, 0.117459 hours remaining, 209.027344 MB of memory in use. ENERGY: 356520 717.6701 2086.3822 1990.0277 118.2449 -205994.9254 17872.3369 114.3996 0.0000 34408.9923 -148686.8717 300.5023 -183095.8640 -148587.6402 299.2555 4.2925 37.8896 557879.5641 -41.9815 -41.1715 PRESSURE: 356560 -41.0217 175.658 84.3797 175.76 153.685 -0.113767 102.552 -74.0192 156.799 GPRESSURE: 356560 -10.1441 262.678 41.2344 87.7974 184.636 73.8336 127.019 -159.268 182.935 PRESSAVG: 356560 36.4196 29.9461 60.8919 19.9129 68.3469 -36.0986 90.9837 -77.9511 -14.2872 GPRESSAVG: 356560 37.5783 34.5754 60.4459 9.46776 64.5478 -41.5284 83.9678 -80.3198 -13.0733 TIMING: 356560 CPU: 1080.25, 0.00297157/step Wall: 1080.25, 0.00297157/step, 0.118401 hours remaining, 209.027344 MB of memory in use. ENERGY: 356560 698.4857 2060.6735 2006.6969 124.6360 -206119.0528 17889.5938 115.4446 0.0000 34454.0311 -148769.4913 300.8956 -183223.5223 -148673.6652 300.1860 89.8205 119.1425 557040.4424 30.1598 29.6843 PRESSURE: 356600 150.538 116.126 284.562 99.6346 -133.204 -73.0774 234.483 -102.71 145.101 GPRESSURE: 356600 206.133 90.9116 172.581 104.418 -76.7134 -102.008 312.099 -196.282 128.113 PRESSAVG: 356600 68.5476 128.003 68.6323 127.402 1.10309 59.0781 57.5858 12.7401 -23.4677 GPRESSAVG: 356600 70.7393 133.412 63.5173 120.078 -1.32632 54.1429 67.289 16.7496 -23.89 TIMING: 356600 CPU: 1080.37, 0.00290779/step Wall: 1080.37, 0.0029078/step, 0.115827 hours remaining, 209.027344 MB of memory in use. ENERGY: 356600 730.8970 2135.3363 1994.8914 112.6922 -205771.6262 17770.4853 115.6889 0.0000 34185.3224 -148726.3127 298.5489 -182911.6351 -148627.5876 299.7019 54.1450 85.8441 557577.0783 15.3943 15.1743 PRESSURE: 356640 156.731 -123.585 60.3251 -152.724 36.298 -67.3841 -98.6774 3.00041 -311.893 GPRESSURE: 356640 221.926 -98.0992 133.768 -219.182 31.5731 -72.434 -178.686 76.7527 -287.307 PRESSAVG: 356640 109.886 -95.6988 169.588 -125.287 -49.7537 -102.132 69.099 -87.1355 -2.51638 GPRESSAVG: 356640 105.055 -98.3236 176.598 -122.578 -47.7501 -93.4055 67.4219 -88.3901 -0.792256 TIMING: 356640 CPU: 1080.48, 0.00293677/step Wall: 1080.48, 0.00293677/step, 0.116949 hours remaining, 209.273438 MB of memory in use. ENERGY: 356640 736.8760 2125.4564 2003.1013 118.2462 -206095.3182 17800.8457 118.5476 0.0000 34515.9902 -148676.2547 301.4367 -183192.2449 -148580.3070 300.5606 -39.6212 -11.2696 557681.6712 19.2053 18.8375 PRESSURE: 356680 65.6406 -93.613 286.159 -140.467 -159.605 -46.4785 77.5215 -7.80296 74.1003 GPRESSURE: 356680 144.57 -28.0652 331.034 -204.774 -111.545 -20.7708 10.6064 1.25995 49.9117 PRESSAVG: 356680 89.2682 -175.759 251.389 -221.283 19.0418 7.34389 75.3263 86.0195 -184.272 GPRESSAVG: 356680 88.3867 -179.789 245.129 -212.523 17.2871 11.1781 67.6812 92.2366 -179.422 TIMING: 356680 CPU: 1080.6, 0.00295245/step Wall: 1080.6, 0.00295245/step, 0.11754 hours remaining, 209.273438 MB of memory in use. ENERGY: 356680 727.6026 2081.6197 1982.8034 117.6035 -205794.9756 17668.8599 124.2739 0.0000 34333.4118 -148758.8008 299.8422 -183092.2126 -148663.8297 300.0440 -6.6215 27.6455 556335.1241 -25.3206 -24.5826 PRESSURE: 356720 -11.2554 40.506 -26.9215 40.2164 13.4696 113.797 -211.065 141.653 73.6093 GPRESSURE: 356720 -6.18267 0.429287 27.7066 58.0173 60.7024 223.546 -199.237 112.273 116.092 PRESSAVG: 356720 74.224 -51.8111 51.3947 -81.4215 11.4541 0.455296 -164.442 36.7886 -32.3376 GPRESSAVG: 356720 75.2198 -53.0048 54.645 -70.8214 14.2965 -3.71287 -165.013 33.0522 -36.2115 TIMING: 356720 CPU: 1080.72, 0.00295934/step Wall: 1080.72, 0.00295934/step, 0.117782 hours remaining, 209.273438 MB of memory in use. ENERGY: 356720 714.3318 2075.0506 1969.6732 109.6215 -205911.1739 17870.1404 119.2149 0.0000 34133.9673 -148919.1742 298.1004 -183053.1415 -148815.6677 298.9376 25.2745 56.8706 556449.3422 17.7802 17.7683 PRESSURE: 356760 -191.729 92.0576 -20.8349 52.4167 -37.7623 251.366 -25.3711 216.036 -447.619 GPRESSURE: 356760 -130.991 -32.0634 65.2661 72.1668 4.76073 245.192 12.1298 213.766 -439.166 PRESSAVG: 356760 -1.2871 -30.5048 86.5868 -44.4888 137.832 123.147 4.01737 105.581 -124.144 GPRESSAVG: 356760 -4.98214 -28.7589 90.4983 -47.2673 137.448 127.813 15.961 94.6716 -120.306 TIMING: 356760 CPU: 1080.84, 0.00292071/step Wall: 1080.84, 0.00292071/step, 0.116212 hours remaining, 209.273438 MB of memory in use. ENERGY: 356760 743.1791 2122.7611 2008.3716 117.9282 -205887.0360 17588.1665 119.7308 0.0000 34293.7226 -148893.1762 299.4956 -183186.8988 -148794.0008 299.6334 -225.7036 -188.4656 557008.3064 4.1336 4.0535 PRESSURE: 356800 -155.269 20.4853 158.201 6.82669 222.375 92.9947 154.936 119.969 -30.2326 GPRESSURE: 356800 -161.247 4.46925 193 -76.7138 276.31 137.814 193.933 91.4309 6.82911 PRESSAVG: 356800 -20.4023 86.3503 115.625 53.1571 108.691 137.037 125.951 128.734 -190.201 GPRESSAVG: 356800 -20.6448 85.4697 114.279 40.753 112.451 127.156 114.709 133.66 -195.535 TIMING: 356800 CPU: 1080.95, 0.00291778/step Wall: 1080.95, 0.00291779/step, 0.116063 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 356800 724.7975 2066.1371 2011.8660 106.4590 -205995.3681 17853.6365 126.8520 0.0000 34178.4881 -148927.1318 298.4892 -183105.6199 -148831.6142 299.3614 12.2911 40.6305 557011.9703 -33.9709 -34.5764 PRESSURE: 356840 -50.787 38.4996 -37.7453 -0.578689 -210.706 66.4614 -73.7701 184.587 61.5193 GPRESSURE: 356840 5.55178 11.0305 -149.175 48.3065 -142.643 90.053 -83.8339 131.566 31.0599 PRESSAVG: 356840 -102.504 73.3044 24.611 38.6428 55.3787 86.9714 -9.52095 162.422 137.096 GPRESSAVG: 356840 -99.6261 78.9229 16.2914 37.8365 47.8055 84.1149 4.43289 169.679 141.267 TIMING: 356840 CPU: 1081.07, 0.00295371/step Wall: 1081.07, 0.00295371/step, 0.117459 hours remaining, 209.273438 MB of memory in use. ENERGY: 356840 753.7149 2111.5941 1994.1301 117.9062 -206027.9103 17711.8389 117.2128 0.0000 34262.1164 -148959.3969 299.2196 -183221.5133 -148870.5332 299.5147 -66.6578 -35.3439 556774.9025 29.9901 29.8155 PRESSURE: 356880 -86.4681 12.0808 87.2822 18.879 -8.60167 29.9246 60.2978 88.9179 28.4339 GPRESSURE: 356880 -83.5624 -142.144 120.29 60.7169 82.1945 -14.8938 -49.0173 117.16 25.7538 PRESSAVG: 356880 -34.8498 -3.35467 -9.5144 -15.0906 -45.5064 -6.64821 -36.3533 90.3981 -82.9453 GPRESSAVG: 356880 -32.9096 -12.4405 -0.0677621 -6.92449 -38.9228 -1.74955 -46.7837 88.3945 -90.9736 TIMING: 356880 CPU: 1081.19, 0.00291326/step Wall: 1081.19, 0.00291326/step, 0.115818 hours remaining, 209.273438 MB of memory in use. ENERGY: 356880 716.5707 2080.8101 2009.5935 121.1044 -206007.2271 17738.6408 124.2429 0.0000 34286.3911 -148929.8735 299.4316 -183216.2646 -148828.9819 299.1369 -22.2120 8.1286 557316.6802 -54.4338 -54.2687 PRESSURE: 356920 39.709 -156.63 156.799 -127.87 -58.1781 -93.4297 170.05 -96.0091 123.597 GPRESSURE: 356920 54.5803 -220.603 162.955 -11.3349 -9.44229 -213.585 150.12 -26.4022 160.579 PRESSAVG: 356920 -0.125052 -20.9423 63.1824 -2.78605 -46.0841 -60.7168 56.0577 -33.8832 145.49 GPRESSAVG: 356920 -1.18854 -6.12072 60.2483 -11.7773 -47.5375 -67.195 61.8247 -29.4657 147.503 TIMING: 356920 CPU: 1081.31, 0.00294342/step Wall: 1081.31, 0.00294342/step, 0.116985 hours remaining, 209.273438 MB of memory in use. ENERGY: 356920 732.8153 2112.8811 1988.9963 114.6771 -206329.7610 17970.2538 120.2488 0.0000 34349.4086 -148940.4799 299.9819 -183289.8885 -148839.5642 299.4850 35.0427 68.5722 557332.0527 33.0935 32.9257 PRESSURE: 356960 -111.252 -68.6634 -79.1875 -27.646 -71.1006 -71.0834 -32.6307 -75.853 13.8817 GPRESSURE: 356960 -76.7264 -109.753 -40.2007 -74.6217 -25.9979 -38.3819 -54.3786 -139.479 33.977 PRESSAVG: 356960 24.9349 -52.3085 -27.5745 -14.0561 -52.4575 -7.66122 11.7134 -15.7122 -48.9982 GPRESSAVG: 356960 28.6714 -51.5095 -23.0101 -8.11755 -58.5189 -10.5948 8.04684 -18.1189 -46.9974 TIMING: 356960 CPU: 1081.42, 0.00295056/step Wall: 1081.42, 0.00295056/step, 0.117235 hours remaining, 209.273438 MB of memory in use. ENERGY: 356960 749.1790 2038.7751 1975.8208 107.6925 -206065.0076 17821.2140 117.8328 0.0000 34290.4030 -148964.0904 299.4666 -183254.4934 -148866.4474 299.6308 -56.1571 -22.9158 557228.0424 -25.5069 -25.6150 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 357000 WRITING COORDINATES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART COORDINATES PRESSURE: 357000 -45.2364 -42.4005 -51.6457 -24.4339 -114.614 116.556 -76.3253 70.431 -164.008 GPRESSURE: 357000 10.3749 -8.02626 41.3822 -109.979 -76.8103 143.002 -38.0292 14.4658 -162.857 PRESSAVG: 357000 93.0777 -140.149 -45.0982 -110.095 -81.8406 62.1303 -40.3382 48.0585 85.4073 GPRESSAVG: 357000 89.4887 -142.076 -61.9784 -114.614 -81.2984 71.7329 -33.5371 50.6485 87.7021 TIMING: 357000 CPU: 1081.6, 0.00435846/step Wall: 1081.6, 0.00435845/step, 0.173127 hours remaining, 209.273438 MB of memory in use. ENERGY: 357000 767.7260 2102.8785 1980.4876 116.6975 -205909.5750 17762.9515 114.4330 0.0000 34120.7108 -148943.6901 297.9847 -183064.4009 -148848.6752 298.5031 -107.9530 -76.4308 557386.5260 32.2148 31.9642 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 357000 WRITING VELOCITIES TO RESTART FILE AT STEP 357000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 357040 50.6591 -203.89 103.022 -113.862 -13.4865 161.893 52.531 114.072 210.053 GPRESSURE: 357040 109.73 -175.493 206.765 -159.824 53.4809 231.408 -12.5871 125.049 179.848 PRESSAVG: 357040 -58.4474 -118.422 83.0679 -73.7866 53.9055 101.475 49.8624 47.1397 21.8177 GPRESSAVG: 357040 -61.9956 -120.96 94.6786 -70.3962 57.028 98.435 46.294 35.2348 23.5345 TIMING: 357040 CPU: 1081.72, 0.00307963/step Wall: 1081.72, 0.00307963/step, 0.122295 hours remaining, 209.273438 MB of memory in use. ENERGY: 357040 761.0802 2123.2231 1965.5388 95.5485 -205952.6452 17813.1543 118.8193 0.0000 34117.0604 -148958.2206 297.9528 -183075.2810 -148860.9132 298.5856 82.4085 114.3528 556715.2844 5.7586 6.1890 PRESSURE: 357080 -73.7304 -116.161 -32.1047 -11.7756 103.417 -148.109 -97.3386 -75.7842 -257.38 GPRESSURE: 357080 -57.9506 -119.432 -44.4285 -46.2783 112.236 -95.9043 -53.2216 -55.0495 -181.881 PRESSAVG: 357080 49.3395 -137.962 72.0446 -36.2896 94.7942 33.2256 24.8064 45.4354 15.1274 GPRESSAVG: 357080 54.6454 -141.752 62.5324 -30.9852 93.216 32.7895 19.9206 47.2615 11.5543 TIMING: 357080 CPU: 1081.84, 0.00294406/step Wall: 1081.84, 0.00294406/step, 0.116879 hours remaining, 209.273438 MB of memory in use. ENERGY: 357080 764.1108 2071.0019 1960.4780 108.4929 -205887.1928 17685.2928 106.7639 0.0000 34312.9919 -148878.0606 299.6639 -183191.0525 -148778.1431 299.5579 -75.8978 -42.5320 556895.4966 53.0870 53.1385 PRESSURE: 357120 167.144 -34.1811 206.507 -13.8619 -41.4047 -22.089 83.6207 95.9784 -166.588 GPRESSURE: 357120 204.336 -57.0671 316.347 -35.1946 -54.5421 -9.94406 13.9905 64.2169 -97.7339 PRESSAVG: 357120 97.2669 -133.79 -63.8968 -64.6492 5.05771 -109.847 -183.607 -5.99469 -127.435 GPRESSAVG: 357120 92.4131 -134.223 -50.7136 -66.3467 7.65331 -106.957 -194.685 -8.7342 -126.282 TIMING: 357120 CPU: 1081.96, 0.00294074/step Wall: 1081.96, 0.00294074/step, 0.116715 hours remaining, 209.273438 MB of memory in use. ENERGY: 357120 734.9006 2108.0670 1967.5027 112.4339 -206066.7946 17854.6979 119.0946 0.0000 34305.3553 -148864.7427 299.5972 -183170.0980 -148772.9691 300.1747 -13.6162 17.3535 556370.0083 -8.3702 -8.7384 PRESSURE: 357160 -2.55905 196.11 37.4743 108.964 69.9698 -57.6872 -117.602 -62.1471 -251.593 GPRESSURE: 357160 27.6577 198.013 63.349 163.158 118.086 -82.9741 -89.9521 -97.4474 -226.538 PRESSAVG: 357160 56.3314 103.292 150.976 68.5808 71.4022 -23.4184 14.5784 50.6387 -39.7709 GPRESSAVG: 357160 59.843 104.343 155.082 75.5756 67.5053 -21.7195 14.7026 57.2044 -38.8328 TIMING: 357160 CPU: 1082.07, 0.00294416/step Wall: 1082.07, 0.00294416/step, 0.116818 hours remaining, 209.273438 MB of memory in use. ENERGY: 357160 676.0546 2069.5166 1976.0636 110.1361 -206032.6272 17664.0868 112.0726 0.0000 34534.2540 -148890.4429 301.5962 -183424.6969 -148785.9594 300.5736 -61.3942 -26.9314 556351.5296 29.3209 29.5052 PRESSURE: 357200 -145.046 87.7009 301.724 -33.0289 -115.198 -47.4721 100.825 -152.307 -174.518 GPRESSURE: 357200 -140.665 115.378 211.8 -56.0919 -29.9734 -40.8239 128.322 -177.795 -166.437 PRESSAVG: 357200 239.439 183.448 162.774 58.6309 9.49395 24.864 -10.5079 -44.4056 -256.138 GPRESSAVG: 357200 245.581 188.291 157.806 53.408 10.0346 17.2017 -1.59435 -54.9718 -263.505 TIMING: 357200 CPU: 1082.19, 0.0029651/step Wall: 1082.19, 0.00296509/step, 0.117615 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 357200 741.1749 2089.3276 2011.9945 115.2614 -206063.3069 17747.5055 106.1682 0.0000 34311.9512 -148939.9236 299.6548 -183251.8748 -148848.0462 300.0149 -144.9206 -112.3584 556239.6425 -2.4018 -2.6297 PRESSURE: 357240 -19.6638 36.2283 188.338 -76.8118 357.196 138.311 34.7945 23.9142 24.2006 GPRESSURE: 357240 2.81678 5.13609 78.971 -23.0828 352.525 86.2363 114.828 44.3062 108.531 PRESSAVG: 357240 -56.7529 33.1894 189.939 -76.2145 -74.3923 -40.6253 6.41639 -156.306 73.9582 GPRESSAVG: 357240 -62.1591 26.6057 184.37 -75.7086 -76.3686 -44.8226 16.8999 -144.652 81.7613 TIMING: 357240 CPU: 1082.31, 0.00295757/step Wall: 1082.31, 0.00295757/step, 0.117284 hours remaining, 209.273438 MB of memory in use. ENERGY: 357240 756.0301 2082.5001 1979.6986 108.2196 -206066.7985 17891.6581 112.9877 0.0000 34126.1443 -149009.5600 298.0321 -183135.7043 -148906.7087 299.6784 120.5775 154.6245 555813.4793 -19.0623 -18.9221 PRESSURE: 357280 -65.0686 -15.4683 -59.1457 -101.144 -241.351 153.841 -68.1287 131.361 -39.6133 GPRESSURE: 357280 -64.6149 -19.9314 44.2451 -70.6343 -105.067 166.35 -131.016 149.334 -94.4567 PRESSAVG: 357280 -4.05142 43.4947 100.358 -55.9228 33.2668 92.585 23.8103 22.5699 -25.7422 GPRESSAVG: 357280 -1.87022 38.4027 101.883 -52.5376 35.8405 104.31 21.3305 22.1889 -31.7305 TIMING: 357280 CPU: 1082.43, 0.00295807/step Wall: 1082.43, 0.00295807/step, 0.117271 hours remaining, 209.273438 MB of memory in use. ENERGY: 357280 713.6074 2094.5985 1972.8555 122.1406 -205925.9133 17578.5477 116.6053 0.0000 34339.9149 -148987.6432 299.8990 -183327.5582 -148895.4652 299.3462 -115.3442 -88.0462 557136.2234 1.1577 0.7466 PRESSURE: 357320 29.7282 95.8393 -98.5259 56.8213 -352.575 53.5478 -39.1586 46.4568 -68.2504 GPRESSURE: 357320 51.7512 188.971 -21.7265 29.8585 -373.859 65.9012 -71.82 0.171666 34.1264 PRESSAVG: 357320 -66.6292 35.7658 -0.990433 -24.2958 95.16 -34.0365 31.6416 -34.3938 -22.1275 GPRESSAVG: 357320 -64.757 51.3601 4.46504 -32.7447 89.6577 -40.9978 19.4533 -33.5896 -17.0897 TIMING: 357320 CPU: 1082.55, 0.00291928/step Wall: 1082.55, 0.00291929/step, 0.115701 hours remaining, 209.273438 MB of memory in use. ENERGY: 357320 723.7082 2100.2080 1974.8359 116.7909 -206025.4997 17666.5280 111.0344 0.0000 34347.1715 -148985.2228 299.9624 -183332.3943 -148876.5059 299.9200 -130.3656 -95.9939 557088.4625 2.1345 2.6037 PRESSURE: 357360 -151.807 -84.2832 -64.4338 -67.876 -40.0818 26.0654 -69.7657 20.4884 -3.6742 GPRESSURE: 357360 -107.085 -133.677 -43.2793 -22.4998 -6.71947 -1.39451 -86.4946 -27.9141 22.9584 PRESSAVG: 357360 -116.04 -15.2162 -18.2943 -32.3851 -23.201 32.0289 8.63786 14.9334 70.1989 GPRESSAVG: 357360 -118.444 -30.3399 -15.2993 -27.8036 -21.1918 33.5521 14.879 7.29492 69.0548 TIMING: 357360 CPU: 1082.66, 0.00290478/step Wall: 1082.66, 0.00290478/step, 0.115094 hours remaining, 209.273438 MB of memory in use. ENERGY: 357360 742.9287 2126.6346 1964.1085 114.5831 -205850.9870 17640.7906 104.4494 0.0000 34173.8260 -148983.6662 298.4485 -183157.4922 -148888.7345 298.9868 -65.1876 -30.2822 557840.5512 -23.0140 -23.5269 PRESSURE: 357400 78.6996 -227.042 180.815 -206.079 245.592 -99.0741 91.2393 -145.038 175.412 GPRESSURE: 357400 135.643 -182.85 221.042 -294.182 286.072 -126.782 57.2197 -145.86 166.025 PRESSAVG: 357400 6.55114 -225.419 -19.4618 -198.888 -3.64782 -14.8778 -54.2657 -51.3447 18.3843 GPRESSAVG: 357400 5.66652 -220.545 -33.092 -202.377 -2.58423 -11.6359 -46.8988 -40.5446 16.9907 TIMING: 357400 CPU: 1082.78, 0.00292798/step Wall: 1082.78, 0.00292799/step, 0.115981 hours remaining, 209.273438 MB of memory in use. ENERGY: 357400 770.6161 2077.7424 1961.3418 110.8211 -206153.1578 17901.1067 110.1025 0.0000 34325.6956 -148895.7317 299.7748 -183221.4273 -148802.3274 299.6089 166.5680 195.9133 556161.0392 7.0959 6.6910 PRESSURE: 357440 -75.2298 50.8757 168.875 45.412 90.222 26.5177 40.5991 35.8616 -78.9237 GPRESSURE: 357440 -49.7111 123.681 193.449 105.813 142.839 57.9001 -89.6484 -10.6028 -60.4229 PRESSAVG: 357440 109.256 -35.5771 239.631 -32.8649 31.3512 -9.33485 133.737 -37.7009 -20.2695 GPRESSAVG: 357440 114.475 -34.3026 249.939 -38.9054 26.4559 -11.5414 124.567 -45.7668 -20.4361 TIMING: 357440 CPU: 1082.9, 0.00293616/step Wall: 1082.9, 0.00293616/step, 0.116272 hours remaining, 209.273438 MB of memory in use. ENERGY: 357440 756.1585 2054.4051 1992.3770 105.1644 -206046.5928 17681.2811 122.3091 0.0000 34323.0034 -149011.8941 299.7513 -183334.8975 -148912.6977 299.6380 -21.3105 10.9016 556626.0033 40.1126 40.1651 PRESSURE: 357480 157.77 -107.62 92.7588 -101.787 53.2113 33.3335 17.0851 114.73 78.7387 GPRESSURE: 357480 189.492 -143.867 159.34 -164.465 113.341 98.9417 -31.4783 80.6515 91.7474 PRESSAVG: 357480 48.5451 -123.111 -13.5125 -118.228 37.285 19.5625 -131.029 55.3224 -130.903 GPRESSAVG: 357480 41.419 -121.212 -14.3452 -111.252 47.6114 25.4129 -124.968 62.1025 -135.153 TIMING: 357480 CPU: 1083.01, 0.00293719/step Wall: 1083.01, 0.00293719/step, 0.11628 hours remaining, 209.273438 MB of memory in use. ENERGY: 357480 743.7465 2068.0863 1991.4108 117.0220 -206115.9830 17863.3025 114.9539 0.0000 34310.8855 -148906.5755 299.6455 -183217.4610 -148808.1738 298.6223 96.5734 131.5268 555544.8635 -15.0244 -15.3741 PRESSURE: 357520 32.5264 75.4858 -159.495 71.1368 14.9914 -156.996 -142.109 -57.7106 173.122 GPRESSURE: 357520 68.7068 86.6236 -175.069 -10.8291 64.6429 -156.948 -141.34 -120.654 182.134 PRESSAVG: 357520 93.4487 -132.839 -131.15 -133.486 -77.3562 -182.095 -164.721 -61.494 -39.0805 GPRESSAVG: 357520 93.8317 -143.498 -128.195 -138.999 -81.7352 -199.311 -166.17 -56.642 -35.2221 TIMING: 357520 CPU: 1083.13, 0.00292722/step Wall: 1083.13, 0.00292722/step, 0.115853 hours remaining, 209.273438 MB of memory in use. ENERGY: 357520 785.5345 2077.6653 1988.5247 108.2773 -206086.9372 17906.8070 110.3584 0.0000 34185.0024 -148924.7674 298.5461 -183109.7699 -148840.0863 298.9910 73.5466 105.1614 555539.1356 -7.6627 -7.7085 PRESSURE: 357560 90.5778 -47.61 -266.861 -26.4509 49.2777 31.472 -147.407 167.084 70.1101 GPRESSURE: 357560 119.885 -58.7374 -221.908 -27.1407 135.042 -33.0826 -142.749 177.651 63.3035 PRESSAVG: 357560 -116.348 -68.8024 -146.808 -51.4641 8.29926 -67.4419 -81.1492 39.9912 170.401 GPRESSAVG: 357560 -112.316 -59.5797 -143.017 -56.6662 7.81903 -44.917 -96.2608 31.1986 167.872 TIMING: 357560 CPU: 1083.25, 0.00297869/step Wall: 1083.25, 0.00297869/step, 0.117857 hours remaining, 209.273438 MB of memory in use. ENERGY: 357560 738.5900 2129.7687 1959.8164 127.2148 -206416.8697 17964.8677 104.9907 0.0000 34432.6194 -148959.0021 300.7086 -183391.6215 -148865.5444 299.8385 69.9885 106.0770 555636.9407 20.7839 21.1250 PRESSURE: 357600 -64.9704 -48.0229 -100.763 -48.2017 -106.969 84.9791 60.8368 105.765 -172.974 GPRESSURE: 357600 -29.9331 15.4706 -99.5304 24.9485 -97.8524 -16.257 38.7043 52.7632 -123.968 PRESSAVG: 357600 -68.4816 -39.779 -184.766 -32.2123 -9.5913 20.2287 -46.4124 110.858 -3.18698 GPRESSAVG: 357600 -70.4876 -35.3245 -186.239 -17.7054 -10.8284 12.9029 -35.447 105.017 0.494935 TIMING: 357600 CPU: 1083.37, 0.00299914/step Wall: 1083.37, 0.00299914/step, 0.118633 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 357600 769.6473 2057.8917 2009.3139 107.8655 -206072.9712 17693.8487 107.3411 0.0000 34399.3089 -148927.7541 300.4177 -183327.0629 -148826.2242 300.1821 -114.9711 -83.9180 556755.0113 -27.0866 -26.9403 PRESSURE: 357640 207.223 97.8649 -179.543 53.8229 228.608 182.335 -37.4603 149.611 150.037 GPRESSURE: 357640 243.809 68.0456 -141.528 62.0332 245.639 173.428 -172.427 195.346 190.549 PRESSAVG: 357640 -32.8193 40.5466 -162.652 16.8586 76.0294 117.157 -0.279016 108.169 88.2035 GPRESSAVG: 357640 -40.1482 39.519 -157.013 5.24557 79.8942 114.456 -10.9881 117.933 89.9676 TIMING: 357640 CPU: 1083.49, 0.0029295/step Wall: 1083.49, 0.0029295/step, 0.115845 hours remaining, 209.273438 MB of memory in use. ENERGY: 357640 735.3218 2057.7293 1975.6788 119.5431 -206329.7994 18043.9832 110.7245 0.0000 34423.5041 -148863.3146 300.6290 -183286.8186 -148769.5563 300.7174 195.2893 226.6655 557012.0494 43.8045 43.2379 PRESSURE: 357680 -33.6735 -18.2115 -27.2706 -71.1387 132.733 64.1363 43.1947 24.5658 4.08027 GPRESSURE: 357680 16.7653 -7.15268 67.6514 -69.8216 146.378 -27.7188 -30.4334 31.2333 32.2827 PRESSAVG: 357680 37.8577 132.669 -183.315 83.1569 75.3205 102.439 -69.9737 68.3741 64.7927 GPRESSAVG: 357680 42.5089 129.161 -187.789 85.6521 73.1562 98.251 -59.744 67.6186 62.4211 TIMING: 357680 CPU: 1083.6, 0.00292105/step Wall: 1083.6, 0.00292105/step, 0.115479 hours remaining, 209.273438 MB of memory in use. ENERGY: 357680 744.6658 2052.7392 1995.4741 105.9082 -206057.3979 17913.4653 108.0477 0.0000 34323.0473 -148814.0502 299.7517 -183137.0975 -148724.4832 299.2819 34.3798 65.1421 557455.9879 59.3236 59.3621 PRESSURE: 357720 129.706 267.105 -108.028 201.833 85.8926 -19.209 -108.177 -26.5441 -127.658 GPRESSURE: 357720 175.598 258.891 -125.013 155.935 142.342 -106.659 -101.997 -9.95644 -120.077 PRESSAVG: 357720 -1.18293 82.1382 -36.1674 22.0691 42.2534 64.7817 -0.628093 41.7322 -11.7409 GPRESSAVG: 357720 -4.83498 80.05 -41.1927 31.634 46.0496 56.9218 -2.87401 47.6113 -12.6932 TIMING: 357720 CPU: 1083.72, 0.00293818/step Wall: 1083.72, 0.00293818/step, 0.116123 hours remaining, 209.273438 MB of memory in use. ENERGY: 357720 765.5682 2096.5915 1975.2163 107.0124 -206069.6554 17940.3505 108.8246 0.0000 34315.6188 -148760.4731 299.6868 -183076.0919 -148660.3261 299.9950 29.3133 65.9544 557445.2194 9.7765 9.5072 PRESSURE: 357760 -324.669 26.8572 183.517 -15.9017 -148.003 -109.747 118.303 -194.56 -32.59 GPRESSURE: 357760 -284.372 119.707 66.3737 -118.55 -128.896 -63.5524 128.799 -170.77 -5.77415 PRESSAVG: 357760 -90.0457 63.0565 38.6041 2.47435 23.3512 -53.2599 1.64738 -98.5099 96.2236 GPRESSAVG: 357760 -82.0613 69.6894 29.1287 -4.56006 18.4013 -43.1296 10.0473 -106.433 93.7809 TIMING: 357760 CPU: 1083.84, 0.002948/step Wall: 1083.84, 0.002948/step, 0.116479 hours remaining, 209.273438 MB of memory in use. ENERGY: 357760 695.1031 2120.5114 1990.5172 110.1587 -205526.6553 17408.1686 116.1498 0.0000 34265.9599 -148820.0865 299.2532 -183086.0464 -148728.0886 300.1349 -168.4205 -139.6807 558644.7435 9.8430 10.0403 PRESSURE: 357800 -336.213 56.4286 -296.252 39.3288 -194.776 32.3933 -362.661 -19.3581 -158.685 GPRESSURE: 357800 -311.664 182.14 -227.905 -11.5592 -117.856 47.6689 -372.368 43.891 -147.005 PRESSAVG: 357800 -176.91 81.7493 -0.884101 48.4439 -8.60088 -47.6355 -74.0197 -118.946 61.8962 GPRESSAVG: 357800 -178.83 79.7508 2.2495 48.21 -10.5938 -51.0629 -78.8097 -111.13 67.1095 TIMING: 357800 CPU: 1083.96, 0.00292381/step Wall: 1083.96, 0.00292382/step, 0.115491 hours remaining, 209.273438 MB of memory in use. ENERGY: 357800 690.9303 2085.8220 1977.1214 107.2546 -205464.4810 17493.4002 118.5291 0.0000 34169.1006 -148822.3228 298.4073 -182991.4234 -148725.2425 299.5934 -229.8913 -192.1749 558966.0285 -41.2049 -40.7715 PRESSURE: 357840 -248.324 37.5494 259.405 55.3245 22.8218 247.233 213.445 205.277 7.48855 GPRESSURE: 357840 -240.65 47.9453 182.864 58.8156 59.1218 256.501 276.929 298.125 66.2504 PRESSAVG: 357840 -173.309 54.357 31.8801 59.6514 20.6695 70.94 -20.8711 28.4188 129.174 GPRESSAVG: 357840 -172.123 45.7878 33.4704 67.3281 21.9676 77.1876 -19.5863 24.6035 125.936 TIMING: 357840 CPU: 1084.07, 0.0029062/step Wall: 1084.07, 0.0029062/step, 0.114763 hours remaining, 209.273438 MB of memory in use. ENERGY: 357840 760.8926 2059.6165 1978.9504 121.8544 -205880.6452 17715.2371 110.2734 0.0000 34234.9698 -148898.8511 298.9825 -183133.8209 -148805.6277 298.7010 -72.6711 -38.4259 557273.1625 -7.8219 -8.0730 PRESSURE: 357880 -97.873 31.9103 92.2896 29.5946 103.052 18.0942 16.6835 -55.2998 -19.8227 GPRESSURE: 357880 -43.2278 67.8819 71.7099 -71.0534 113.262 46.5279 91.7068 -93.3679 12.013 PRESSAVG: 357880 37.8445 -46.0678 -5.92943 -34.9658 32.145 207.074 -64.8907 144.64 17.2303 GPRESSAVG: 357880 34.1477 -50.7802 -15.9495 -42.2863 35.4918 193.23 -58.4716 143.588 18.3075 TIMING: 357880 CPU: 1084.19, 0.00291658/step Wall: 1084.19, 0.00291658/step, 0.11514 hours remaining, 209.273438 MB of memory in use. ENERGY: 357880 751.7308 2066.4885 1969.8092 115.2450 -206487.9914 18133.9838 111.2734 0.0000 34392.7443 -148946.7164 300.3604 -183339.4607 -148843.4015 299.2021 -4.8814 27.3491 556390.4864 29.0733 29.3157 PRESSURE: 357920 90.4731 -7.20159 83.2788 -22.08 0.744743 -56.8516 -20.175 -42.2018 -335.657 GPRESSURE: 357920 78.7027 -8.5967 7.76513 -4.88754 80.8062 -157.132 -68.7473 -6.6662 -313.181 PRESSAVG: 357920 -67.244 78.4866 55.1413 77.6548 202.342 19.5971 -34.6947 3.32607 -174.181 GPRESSAVG: 357920 -71.0133 92.523 68.7428 79.2008 204.088 31.0538 -39.5002 2.49668 -173.736 TIMING: 357920 CPU: 1084.31, 0.00291448/step Wall: 1084.31, 0.00291448/step, 0.115025 hours remaining, 209.273438 MB of memory in use. ENERGY: 357920 746.4738 2104.0257 1985.5206 123.6113 -206056.2669 17897.1649 129.2884 0.0000 34199.4723 -148870.7098 298.6725 -183070.1821 -148771.2009 299.7788 -81.4797 -51.2240 557906.1920 -13.0275 -13.5539 PRESSURE: 357960 -5.07274 28.2983 -47.8033 70.9211 -22.601 -108.274 -118.797 -131.677 -43.1381 GPRESSURE: 357960 -2.8816 35.0286 -112.75 79.6394 -11.873 -94.0433 -15.5805 -186.832 43.5959 PRESSAVG: 357960 -32.5695 22.9844 63.5149 26.9536 7.50356 38.6144 -26.2654 32.4543 -147.756 GPRESSAVG: 357960 -29.2632 15.2209 61.8173 29.1589 6.24685 36.2137 -25.1493 34.7994 -149.893 TIMING: 357960 CPU: 1084.42, 0.00289617/step Wall: 1084.42, 0.00289617/step, 0.11427 hours remaining, 209.273438 MB of memory in use. ENERGY: 357960 721.2674 2059.8728 1999.2086 125.2889 -206006.5515 17698.2189 120.4607 0.0000 34335.0923 -148947.1418 299.8569 -183282.2342 -148852.2478 298.9339 -23.6039 9.6137 556473.7301 -57.6072 -57.6366 PRESSURE: 358000 -104.434 46.4746 183.903 88.2928 49.0877 20.6009 95.2809 -33.5725 77.2451 GPRESSURE: 358000 -39.6848 -7.58612 103.727 150.64 73.0114 100.599 193.006 52.327 90.3142 PRESSAVG: 358000 45.3992 -44.9309 25.7785 7.2981 95.5638 92.591 -52.0538 47.9486 -26.3243 GPRESSAVG: 358000 50.2817 -43.355 29.927 3.89096 88.7001 93.5944 -52.6963 43.8814 -23.8833 TIMING: 358000 CPU: 1084.54, 0.00293232/step Wall: 1084.54, 0.00293232/step, 0.115664 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 358000 722.3616 2123.6095 1999.9249 111.1774 -206268.3259 17909.5405 115.2626 0.0000 34319.3519 -148967.0975 299.7194 -183286.4494 -148861.8467 300.1060 7.2998 41.2136 556484.9629 38.2129 38.3662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 358000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 358000 WRITING COORDINATES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 358000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 358040 -87.8729 -59.0075 136.328 -87.7595 -112.601 354.565 135.595 232.348 -95.2492 GPRESSURE: 358040 -106.673 -47.7549 213.065 -59.1231 -23.3965 339.971 93.9212 264.075 -62.1064 PRESSAVG: 358040 -190.073 31.1792 67.8736 41.7451 -4.43009 158.25 14.3429 69.9928 73.6796 GPRESSAVG: 358040 -191.894 35.9666 66.0919 36.8225 -5.19628 158.517 16.5315 77.7156 76.3502 TIMING: 358040 CPU: 1084.7, 0.00411087/step Wall: 1084.7, 0.00411087/step, 0.162105 hours remaining, 209.273438 MB of memory in use. ENERGY: 358040 705.4696 2125.0648 1989.6795 117.3887 -205859.6919 17712.4628 124.0685 0.0000 34141.4874 -148944.0706 298.1661 -183085.5580 -148851.2979 299.7958 -98.5745 -64.0587 557132.0487 -40.2747 -40.2468 PRESSURE: 358080 -381.972 94.8489 -22.6258 14.0041 -160.379 268.631 38.4992 62.7155 -265.57 GPRESSURE: 358080 -384.679 81.4082 -24.4678 -55.0538 -100.249 263.723 117.526 117.82 -226.54 PRESSAVG: 358080 -16.2389 22.8004 65.8138 -26.2084 90.9997 221.684 104.839 61.6668 -42.1139 GPRESSAVG: 358080 -16.2877 13.0758 74.7927 -20.6426 92.9619 221.905 94.0287 63.3432 -42.3945 TIMING: 358080 CPU: 1084.82, 0.00294655/step Wall: 1084.82, 0.00294655/step, 0.11616 hours remaining, 209.273438 MB of memory in use. ENERGY: 358080 695.1429 2102.4443 1993.5678 115.3067 -205813.9704 17451.8854 115.5875 0.0000 34328.5013 -149011.5345 299.7993 -183340.0358 -148918.9801 299.5443 -269.3073 -237.1556 557424.5235 10.8823 11.4265 PRESSURE: 358120 121.592 95.0822 -108.165 -21.9621 67.7013 433.097 -77.1245 178.853 95.3921 GPRESSURE: 358120 134.84 17.2042 -85.9739 -28.4083 53.7225 294.758 -49.7539 219.57 190.927 PRESSAVG: 358120 -14.3075 62.2738 -27.5534 -45.6615 39.3283 128.243 33.2843 -106.27 -57.5358 GPRESSAVG: 358120 -17.6757 64.3529 -39.5002 -39.7067 42.7285 138.4 37.595 -115.83 -58.6915 TIMING: 358120 CPU: 1084.94, 0.0029024/step Wall: 1084.94, 0.0029024/step, 0.114387 hours remaining, 209.273438 MB of memory in use. ENERGY: 358120 767.3392 2086.7875 1996.1600 114.8381 -206073.3995 17749.4917 103.9928 0.0000 34235.4963 -149019.2939 298.9871 -183254.7902 -148922.3513 299.2761 94.8952 126.4966 556138.4081 -10.8383 -11.2129 PRESSURE: 358160 -153.499 -92.4391 42.4992 -168.883 -86.1317 122.618 -5.08148 -21.5016 -395.894 GPRESSURE: 358160 -101.345 -185.233 -16.6918 -95.6998 -93.4497 137.497 46.2682 -79.0163 -345.81 PRESSAVG: 358160 -10.9696 15.1459 -67.257 -84.7527 -36.8966 159.357 -73.3397 -43.3438 -26.3022 GPRESSAVG: 358160 -9.73681 19.8801 -66.7316 -88.7405 -38.8519 147.093 -67.8077 -39.7957 -25.3775 TIMING: 358160 CPU: 1085.05, 0.00289622/step Wall: 1085.05, 0.00289622/step, 0.114111 hours remaining, 209.273438 MB of memory in use. ENERGY: 358160 740.7352 2108.1270 1976.6691 113.7535 -205816.3841 17527.3569 112.6110 0.0000 34222.2176 -149014.9138 298.8711 -183237.1314 -148913.9150 298.8956 -211.8417 -180.2017 557232.3868 -24.7228 -24.6554 PRESSURE: 358200 210.176 57.9898 14.951 43.3741 -152.407 121.633 -117.826 142.509 -112.793 GPRESSURE: 358200 264.827 87.6665 26.9142 21.6728 -88.5473 153.193 -22.7838 61.9475 -137.782 PRESSAVG: 358200 0.798624 -63.5597 58.6696 -105.748 46.0319 127.299 -40.9045 76.5118 -3.70105 GPRESSAVG: 358200 3.98082 -66.2149 66.804 -109.809 43.9573 124.212 -40.8349 78.3358 -4.23707 TIMING: 358200 CPU: 1085.17, 0.00290722/step Wall: 1085.17, 0.00290722/step, 0.114512 hours remaining, 209.273438 MB of memory in use. ENERGY: 358200 754.8329 2064.7545 1984.1709 125.3811 -206238.6342 17883.9491 115.4076 0.0000 34298.4809 -149011.6573 299.5372 -183310.1382 -148914.8896 299.2990 -18.3413 12.8326 557012.6374 14.3765 14.5670 PRESSURE: 358240 366.073 -68.5409 -99.3517 -43.5334 74.1157 -126.124 -166.709 -44.7357 160.364 GPRESSURE: 358240 378.466 -72.7611 -74.4908 -20.5645 116.353 -116.788 -117.451 -39.5826 196.214 PRESSAVG: 358240 210.379 -88.6603 58.7281 -88.2971 -90.7352 28.3929 -44.1441 79.8466 -31.4835 GPRESSAVG: 358240 206.644 -92.7509 60.6275 -80.3425 -87.1326 37.119 -49.004 73.25 -32.192 TIMING: 358240 CPU: 1085.29, 0.00293997/step Wall: 1085.29, 0.00293997/step, 0.115769 hours remaining, 209.273438 MB of memory in use. ENERGY: 358240 720.4836 2095.4919 1985.2495 110.2123 -206173.9458 18031.0639 108.9764 0.0000 34000.9449 -149121.5233 296.9387 -183122.4682 -149023.3253 299.0463 200.1841 230.3440 556563.6596 29.3869 29.1064 PRESSURE: 358280 -14.9788 -194.419 -76.8899 -129.952 -108.854 -134.086 -21.5495 43.2177 -330.976 GPRESSURE: 358280 -9.89227 -123.889 -119.003 -156.137 -77.9719 -63.1523 39.4246 8.63558 -257.302 PRESSAVG: 358280 23.9989 -41.6895 -11.8533 5.8306 41.0911 -131.583 -19.4308 0.243197 -106.07 GPRESSAVG: 358280 24.171 -44.13 -21.5625 -1.26759 37.2326 -128.527 -19.1895 -5.83221 -100.856 TIMING: 358280 CPU: 1085.41, 0.00292881/step Wall: 1085.41, 0.00292881/step, 0.115298 hours remaining, 209.273438 MB of memory in use. ENERGY: 358280 737.5295 2113.4592 1957.8731 133.3490 -206093.7472 17662.7135 118.8508 0.0000 34283.2851 -149086.6869 299.4045 -183369.9720 -148996.2205 298.2002 -151.6030 -115.0554 557083.7821 -13.6599 -13.1508 PRESSURE: 358320 -89.3787 25.1323 -222.831 63.7404 -33.3753 -147.373 -103.316 19.6622 -128.23 GPRESSURE: 358320 -97.6687 -12.8976 -229.031 102.998 37.1049 -249.801 -73.1162 81.5829 -83.0501 PRESSAVG: 358320 -26.8768 -82.835 -148.421 -16.5203 -92.3619 -171.536 -63.088 1.15689 7.97662 GPRESSAVG: 358320 -29.5892 -71.5766 -144.259 -12.1392 -84.2429 -174.437 -68.3807 3.60127 1.49526 TIMING: 358320 CPU: 1085.52, 0.00296097/step Wall: 1085.52, 0.00296097/step, 0.116531 hours remaining, 209.273438 MB of memory in use. ENERGY: 358320 780.5877 2060.1524 1987.5074 118.9278 -206186.9279 17804.2754 123.7199 0.0000 34232.8344 -149078.9227 298.9639 -183311.7572 -148984.9499 299.2218 -83.6614 -47.8713 556619.4805 -37.0874 -37.4456 PRESSURE: 358360 168.118 -27.1903 -72.0593 -62.4549 -219.691 -172.73 86.8124 -15.691 259.096 GPRESSURE: 358360 246.341 2.88153 -22.8109 -145.074 -220.112 -111.598 105.417 -74.7178 278.945 PRESSAVG: 358360 87.0157 68.043 -135.586 53.9538 5.99693 -107.486 18.4268 61.8108 -7.61923 GPRESSAVG: 358360 88.8647 57.58 -133.644 54.9833 -0.150876 -108.973 25.9461 68.0104 -4.12135 TIMING: 358360 CPU: 1085.64, 0.00293575/step Wall: 1085.64, 0.00293575/step, 0.115505 hours remaining, 209.273438 MB of memory in use. ENERGY: 358360 779.0915 2057.2324 1981.4003 108.2057 -206086.5307 17795.5097 121.5716 0.0000 34170.6651 -149072.8545 298.4209 -183243.5196 -148977.5894 299.4272 69.1744 101.7250 555886.1817 28.4645 28.1975 PRESSURE: 358400 -199.063 106.585 -157.461 17.3667 -76.8993 -203.103 -48.954 -111.741 -160.947 GPRESSURE: 358400 -181.838 20.6148 -163.151 59.7286 -3.45151 -178.038 -96.3646 -164.309 -140.692 PRESSAVG: 358400 -60.1175 48.4558 -106.77 -26.3093 -33.1433 -226.667 25.5161 -99.3539 43.8905 GPRESSAVG: 358400 -57.553 58.2248 -103.818 -25.6058 -31.787 -227.95 18.5614 -106.702 39.8908 TIMING: 358400 CPU: 1085.76, 0.00291673/step Wall: 1085.76, 0.00291673/step, 0.114725 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 358400 793.2551 2049.6306 1976.8758 111.2566 -206139.7541 17756.1641 114.0748 0.0000 34333.6642 -149004.8329 299.8444 -183338.4971 -148907.1022 299.4742 -145.6366 -108.6603 556875.5648 -16.4567 -16.4831 PRESSURE: 358440 105.136 63.1184 -77.111 -6.67727 209.082 -193.99 -39.263 -124.852 -16.6793 GPRESSURE: 358440 164.018 87.8217 -43.1744 25.2501 251.044 -255.998 -58.3983 -41.2827 -38.9422 PRESSAVG: 358440 -13.4193 19.2816 -46.6539 -62.9552 73.0064 -236.04 32.7776 -144.687 -64.469 GPRESSAVG: 358440 -11.9152 15.5232 -55.2206 -59.1994 66.5842 -236.548 36.4661 -142.333 -60.3445 TIMING: 358440 CPU: 1085.87, 0.0029202/step Wall: 1085.87, 0.0029202/step, 0.114829 hours remaining, 209.273438 MB of memory in use. ENERGY: 358440 723.3218 2055.7571 1981.0517 127.8109 -206477.0052 18102.8303 116.7082 0.0000 34381.4872 -148988.0381 300.2621 -183369.5253 -148888.2017 300.4850 99.1795 125.3732 555944.9496 -1.6273 -1.8919 PRESSURE: 358480 288.215 174.424 177.165 113.981 -259.562 23.3285 151.261 -11.3719 -241.416 GPRESSURE: 358480 264.07 112.388 246.145 82.9783 -167.477 -61.5955 22.1767 28.0588 -218.294 PRESSAVG: 358480 160.565 107.678 -1.14976 46.476 51.5093 46.6091 7.14034 54.9092 -121.513 GPRESSAVG: 358480 158.098 112.619 -7.10724 39.4579 59.0209 35.3149 7.23229 65.517 -125.827 TIMING: 358480 CPU: 1085.99, 0.00296737/step Wall: 1085.99, 0.00296737/step, 0.116651 hours remaining, 209.273438 MB of memory in use. ENERGY: 358480 731.9838 2079.2571 1994.4811 106.0717 -206124.3929 17698.2506 113.1249 0.0000 34448.7655 -148952.4583 300.8496 -183401.2237 -148854.3643 300.2857 -70.9212 -40.5672 555874.4749 30.1870 30.4307 PRESSURE: 358520 -68.2417 -56.6302 127.626 -82.708 78.8881 78.4138 23.0161 23.1777 -413.994 GPRESSURE: 358520 -64.0535 -25.6314 188.287 -36.7871 56.6591 111.957 -21.4373 -65.0749 -304.105 PRESSAVG: 358520 123.626 -8.29284 88.1616 -57.4155 -130.973 -57.9983 27.8123 -116.41 -108.211 GPRESSAVG: 358520 121.485 -15.6868 90.0454 -50.2693 -132.011 -50.2905 29.1579 -123.2 -103.829 TIMING: 358520 CPU: 1086.11, 0.00289971/step Wall: 1086.11, 0.00289971/step, 0.113959 hours remaining, 209.273438 MB of memory in use. ENERGY: 358520 769.8581 2119.7841 1967.3081 106.6711 -205858.5438 17672.6463 113.6825 0.0000 34224.4802 -148884.1135 298.8909 -183108.5937 -148790.5052 299.7852 -134.4492 -103.8333 555933.8059 -38.5193 -38.1185 PRESSURE: 358560 178.414 81.5105 79.2287 144.306 12.9494 -88.0502 -105.726 -137.059 -61.7092 GPRESSURE: 358560 211.579 116.855 56.0153 175.907 68.379 -144.955 -105.28 -170.198 -53.6838 PRESSAVG: 358560 0.124565 76.4877 173.715 102.294 67.6536 4.88388 22.9443 -57.6956 -52.4522 GPRESSAVG: 358560 -0.783276 78.2133 169.344 100.111 63.0394 4.55815 27.8013 -56.2917 -47.9642 TIMING: 358560 CPU: 1086.23, 0.00291577/step Wall: 1086.23, 0.00291577/step, 0.114558 hours remaining, 209.273438 MB of memory in use. ENERGY: 358560 733.1259 2093.2485 1985.2906 109.3101 -206131.2071 17751.8834 112.6237 0.0000 34420.9547 -148924.7702 300.6068 -183345.7249 -148832.8161 300.1798 43.2182 75.4248 555256.7935 5.1087 4.7640 PRESSURE: 358600 -83.8995 93.6813 173.954 167.189 -174.189 11.9435 -58.073 14.3448 -189.914 GPRESSURE: 358600 -53.2606 50.8528 197.466 32.3554 -140.493 41.3886 -70.0853 3.14229 -164.554 PRESSAVG: 358600 102.491 15.8428 83.6382 91.1198 -6.84954 42.3999 -119.162 16.446 -120.217 GPRESSAVG: 358600 102.934 12.1469 86.4512 91.0976 0.139171 49.9247 -135.989 16.4184 -129.468 TIMING: 358600 CPU: 1086.34, 0.00289214/step Wall: 1086.34, 0.00289214/step, 0.113597 hours remaining, 209.273438 MB of memory in use. ENERGY: 358600 751.4028 2046.8914 1956.3426 111.2845 -205803.1020 17442.1429 116.0102 0.0000 34323.5243 -149055.5034 299.7559 -183379.0277 -148957.6833 299.5033 -149.3343 -119.4357 554422.1968 -8.1918 -8.7984 PRESSURE: 358640 -127.658 47.9322 -49.3325 72.7311 -230.819 23.9585 -317.711 48.5512 -421.934 GPRESSURE: 358640 -76.1679 78.8568 -12.0064 150.344 -149.253 -14.3214 -255.193 118.249 -444.546 PRESSAVG: 358640 98.4257 76.1181 222.024 122.743 75.3602 -27.2065 -37.6739 -28.2711 -167.041 GPRESSAVG: 358640 102.016 80.3567 223.031 124.968 72.5256 -24.6328 -22.0938 -27.5585 -166.932 TIMING: 358640 CPU: 1086.46, 0.00287145/step Wall: 1086.46, 0.00287145/step, 0.112752 hours remaining, 209.273438 MB of memory in use. ENERGY: 358640 799.8230 2077.2768 1973.0763 123.9406 -206061.4877 17482.7707 109.6691 0.0000 34445.3229 -149049.6083 300.8196 -183494.9312 -148956.7002 299.9291 -260.1371 -223.3222 554423.5065 2.2483 2.5369 PRESSURE: 358680 43.7223 -75.3567 194.243 -88.313 177.513 -181.951 -2.96239 -139.717 -142.802 GPRESSURE: 358680 94.7751 -80.6831 137.863 -78.787 190.712 -213.706 -3.48751 -107.022 -113.051 PRESSAVG: 358680 84.1874 -50.3233 168.2 -40.1412 31.9521 -71.1587 -73.7291 -14.4538 -95.942 GPRESSAVG: 358680 77.3012 -55.1774 172.005 -50.4351 36.4646 -79.3636 -80.7489 -10.6907 -94.8424 TIMING: 358680 CPU: 1086.57, 0.0028888/step Wall: 1086.57, 0.0028888/step, 0.113402 hours remaining, 209.273438 MB of memory in use. ENERGY: 358680 715.9587 2087.6180 1969.6374 118.5866 -205983.1307 17723.9866 106.8621 0.0000 34196.5185 -149063.9629 298.6467 -183260.4814 -148962.2870 300.4841 26.1444 57.4785 554649.2430 6.7325 6.3078 PRESSURE: 358720 -172.093 -121.329 338.988 -142.903 -288.305 -169.852 221.592 -209.017 -300.222 GPRESSURE: 358720 -146.78 -190.986 338.961 -162.822 -195.867 -253.138 212.559 -191.14 -317.432 PRESSAVG: 358720 68.7103 -18.2221 136.737 -40.3601 49.94 -121.301 -23.5408 -118.26 -19.3239 GPRESSAVG: 358720 75.105 -24.5015 141.026 -33.6553 47.4173 -129.04 -25.873 -113.126 -22.9581 TIMING: 358720 CPU: 1086.69, 0.0028774/step Wall: 1086.69, 0.0028774/step, 0.112922 hours remaining, 209.273438 MB of memory in use. ENERGY: 358720 740.1152 2096.0510 1969.3396 110.7195 -205720.1087 17379.8461 105.2675 0.0000 34170.3586 -149148.4113 298.4182 -183318.7699 -149058.6743 299.1151 -253.5398 -220.0263 555118.0128 33.1088 33.1881 PRESSURE: 358760 -65.1883 57.6429 -53.2915 26.0099 -154.011 -119.584 -35.5775 -129.107 -326.295 GPRESSURE: 358760 -37.8799 79.9023 -92.6193 95.6714 -163.311 -76.999 -52.5295 -74.5301 -252.015 PRESSAVG: 358760 47.7635 -3.90829 132.24 -38.7534 -69.4968 -38.0747 82.1438 -84.2251 -145.625 GPRESSAVG: 358760 46.0965 8.55472 132.118 -40.2824 -73.1054 -31.2287 72.7369 -80.5198 -141.377 TIMING: 358760 CPU: 1086.8, 0.00287364/step Wall: 1086.8, 0.00287364/step, 0.112742 hours remaining, 209.273438 MB of memory in use. ENERGY: 358760 723.0870 2072.8655 1996.3876 117.2059 -205920.5421 17394.9472 98.1452 0.0000 34319.4406 -149198.4631 299.7202 -183517.9037 -149101.5193 299.4422 -181.8314 -151.0687 555542.8562 -55.7860 -56.1287 PRESSURE: 358800 -248.079 181.013 -271.841 193.087 -461.825 -4.59955 -153.221 11.5221 -187.359 GPRESSURE: 358800 -224.894 184.255 -290.76 131.072 -421.522 -7.99255 -78.9331 2.39911 -155.125 PRESSAVG: 358800 35.825 69.3663 -160.599 61.4156 80.3784 -29.9835 -64.0897 -10.6458 18.0055 GPRESSAVG: 358800 39.2405 65.2788 -175.693 65.6354 76.9408 -31.8501 -44.3149 -21.3606 17.2105 TIMING: 358800 CPU: 1086.92, 0.00289241/step Wall: 1086.92, 0.00289241/step, 0.113447 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 358800 761.1681 2055.9464 1997.6438 110.9434 -205563.2107 17262.1695 108.5078 0.0000 34049.3996 -149217.4322 297.3619 -183266.8318 -149115.7052 299.2600 -299.0875 -267.1803 556573.6212 44.7363 44.4639 PRESSURE: 358840 -33.8828 269.259 -14.6127 261.207 -343.434 -129.838 43.8021 -34.2533 -413.286 GPRESSURE: 358840 -90.129 186.045 79.3281 316.755 -260.348 -196.806 -50.3216 58.1104 -339.95 PRESSAVG: 358840 -0.45323 78.696 -143.334 83.9851 -75.3029 53.8625 -62.4523 106.495 -45.8588 GPRESSAVG: 358840 -5.55468 75.2963 -133.675 83.7555 -73.9525 46.0475 -62.8062 113.622 -42.2192 TIMING: 358840 CPU: 1087.03, 0.00287032/step Wall: 1087.03, 0.00287031/step, 0.112548 hours remaining, 209.273438 MB of memory in use. ENERGY: 358840 758.3995 2116.3876 1955.2290 112.1803 -205967.4012 17442.8435 112.1264 0.0000 34236.9501 -149233.2847 298.9998 -183470.2348 -149133.6107 298.4799 -263.5342 -230.1425 554564.9244 -40.5383 -40.5755 PRESSURE: 358880 -183.93 55.775 210.001 35.5494 113.311 46.8461 133.901 151.419 39.0907 GPRESSURE: 358880 -158.679 66.9673 227.014 94.0121 202.499 79.1484 139.163 192.27 29.395 PRESSAVG: 358880 -16.0468 85.2648 15.834 72.9322 -56.737 12.9542 15.9682 122.453 85.4753 GPRESSAVG: 358880 -14.1203 91.6415 17.6379 66.1686 -54.6859 26.155 6.326 117.944 83.0057 TIMING: 358880 CPU: 1087.15, 0.00290048/step Wall: 1087.15, 0.00290048/step, 0.113699 hours remaining, 209.273438 MB of memory in use. ENERGY: 358880 739.4004 2027.7274 1979.2711 96.4255 -206034.6524 17756.9875 120.5596 0.0000 34071.8324 -149242.4485 297.5578 -183314.2809 -149143.9829 299.2217 -10.5093 24.4052 554405.4064 4.2305 4.7332 PRESSURE: 358920 -17.6069 205.649 176.258 191.711 -144.609 19.4466 28.3544 -0.807853 -67.0752 GPRESSURE: 358920 28.0134 169.496 169.275 186.067 -158.659 -3.42816 24.972 -45.6996 1.60979 PRESSAVG: 358920 -138.389 153.856 145.039 140.77 32.1049 40.1109 26.2399 74.1366 97.7566 GPRESSAVG: 358920 -139.173 146.913 134.371 153.213 31.0224 35.0064 25.5341 75.8005 99.5795 TIMING: 358920 CPU: 1087.26, 0.00291047/step Wall: 1087.26, 0.00291047/step, 0.114058 hours remaining, 209.273438 MB of memory in use. ENERGY: 358920 753.8564 2100.6545 1994.1482 106.0569 -206454.0806 17773.7561 116.2006 0.0000 34391.3983 -149218.0096 300.3486 -183609.4079 -149126.3542 299.6637 -76.4305 -43.0119 554087.6589 -2.8426 -2.8569 PRESSURE: 358960 102.243 -59.3255 -28.5783 -42.057 -154.463 -65.0971 -126.275 -65.0916 -53.1905 GPRESSURE: 358960 149.344 -40.2934 13.1201 -59.1225 -109.425 -32.228 -117.386 -27.2317 -48.5381 PRESSAVG: 358960 11.2636 16.9197 96.5593 16.5635 95.931 4.17705 -21.6987 -7.07418 -43.145 GPRESSAVG: 358960 18.8102 25.1828 116.088 12.7454 96.2825 3.3422 -29.9149 -8.51897 -51.7097 TIMING: 358960 CPU: 1087.38, 0.00291063/step Wall: 1087.38, 0.00291063/step, 0.114032 hours remaining, 209.273438 MB of memory in use. ENERGY: 358960 740.7969 2072.0430 1957.6268 102.7309 -206226.1647 17799.9585 113.0245 0.0000 34218.4609 -149221.5232 298.8383 -183439.9841 -149122.7689 299.7774 -35.1368 -2.8729 554400.5082 21.3499 21.1276 PRESSURE: 359000 -17.3752 121.142 69.8859 119.895 -238.966 -113.732 19.4009 -66.3297 -275.222 GPRESSURE: 359000 50.8975 109.496 84.7395 51.837 -249.593 -71.6351 -58.167 -97.885 -243.825 PRESSAVG: 359000 111.502 -52.5358 20.5712 -37.2328 -127.354 -104.22 -64.921 -78.0937 52.738 GPRESSAVG: 359000 111.202 -65.8799 12.9653 -34.5594 -128.933 -104.369 -55.9492 -80.2027 54.4928 TIMING: 359000 CPU: 1087.5, 0.00293015/step Wall: 1087.5, 0.00293016/step, 0.114764 hours remaining, 209.273438 MB of memory in use. ENERGY: 359000 726.8991 2092.3907 1986.1222 105.8439 -206112.3099 17618.0546 118.6927 0.0000 34218.8858 -149245.4209 298.8420 -183464.3067 -149148.4510 299.0088 -177.1879 -147.5071 555362.1358 12.2952 12.2540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 359000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 359000 WRITING COORDINATES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 359000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 359040 27.7806 -19.1847 34.9712 -53.0263 230.928 -191.426 29.6474 -142.141 60.5482 GPRESSURE: 359040 89.746 -12.8926 99.931 14.9633 233.161 -230.452 51.8655 -83.5761 99.0011 PRESSAVG: 359040 -91.1976 37.5185 39.2589 17.6867 82.9847 -78.4999 18.1155 -39.1494 -39.4352 GPRESSAVG: 359040 -97.5036 56.6988 36.0897 14.623 89.1899 -68.3958 22.4954 -49.7808 -39.3789 TIMING: 359040 CPU: 1087.67, 0.0042043/step Wall: 1087.67, 0.0042043/step, 0.164622 hours remaining, 209.273438 MB of memory in use. ENERGY: 359040 724.0016 2111.7309 1974.7498 102.6336 -206223.7760 17830.0600 103.5973 0.0000 34205.1149 -149171.8879 298.7218 -183377.0028 -149067.9164 298.3295 106.4188 140.6362 554396.7407 -15.8827 -15.8975 PRESSURE: 359080 18.3933 143.021 16.9102 33.923 -99.704 -97.6922 53.5177 -66.7238 84.7981 GPRESSURE: 359080 6.1204 129.376 -25.2513 -15.4357 -81.7556 -178.978 167.103 -33.7768 170.121 PRESSAVG: 359080 -22.019 136.991 39.472 58.2068 -43.3618 -145.579 60.9768 -99.1008 108.306 GPRESSAVG: 359080 -24.1591 129.675 48.271 50.3764 -44.3765 -151.176 52.7815 -94.5554 111.589 TIMING: 359080 CPU: 1087.78, 0.00292521/step Wall: 1087.78, 0.00292521/step, 0.114506 hours remaining, 209.273438 MB of memory in use. ENERGY: 359080 751.3237 2081.8068 1955.3181 111.2029 -206057.5186 17663.5315 99.7772 0.0000 34256.1298 -149138.4287 299.1673 -183394.5585 -149050.3732 299.5130 1.1625 31.4951 556290.4836 14.3085 14.3512 PRESSURE: 359120 -26.0641 126.244 15.5213 -3.72065 -269.638 11.3664 12.2299 -57.891 -47.9594 GPRESSURE: 359120 40.083 138.931 26.1701 36.671 -262.837 30.3345 78.8063 -109.843 -30.9296 PRESSAVG: 359120 10.7715 129.878 58.0569 5.19713 -94.9026 -15.9724 83.173 -44.3552 50.0025 GPRESSAVG: 359120 11.5013 131.758 54.1817 11.7059 -99.9526 -23.3736 80.6882 -36.5353 53.5969 TIMING: 359120 CPU: 1087.9, 0.00290666/step Wall: 1087.9, 0.00290666/step, 0.113747 hours remaining, 209.273438 MB of memory in use. ENERGY: 359120 749.0591 2107.2556 1950.2347 112.8665 -206005.7472 17653.1324 109.5105 0.0000 34282.2298 -149041.4586 299.3952 -183323.6884 -148950.2044 299.2812 -114.5537 -84.5611 556735.7901 -11.3762 -11.6181 PRESSURE: 359160 51.9858 104.976 -36.9949 26.2527 85.1053 -51.433 -3.07025 -79.7335 -52.1526 GPRESSURE: 359160 24.9902 90.3708 -58.8469 17.5733 104.87 30.0875 -23.8062 -89.5792 54.785 PRESSAVG: 359160 13.151 45.826 -70.8807 -68.451 -22.5377 -57.3603 -66.6454 -116.54 20.2622 GPRESSAVG: 359160 11.3037 41.2753 -73.3208 -65.8259 -20.8111 -53.5384 -60.8018 -113.163 20.7535 TIMING: 359160 CPU: 1088.02, 0.00289322/step Wall: 1088.02, 0.00289322/step, 0.113189 hours remaining, 209.273438 MB of memory in use. ENERGY: 359160 738.3993 2075.3601 1985.4778 109.6608 -206319.3987 17837.1578 104.9088 0.0000 34330.1520 -149138.2822 299.8138 -183468.4342 -149045.2743 299.4295 28.3128 61.5482 555704.9861 3.6251 3.7487 PRESSURE: 359200 -243.466 -63.2521 -4.28404 -32.2204 -52.7774 -78.6317 62.3467 -75.9067 -166.498 GPRESSURE: 359200 -215.502 -13.1404 -116.001 -63.2181 -32.7409 -23.1709 94.3016 -84.2093 -117.918 PRESSAVG: 359200 -82.045 56.1591 5.04212 26.0977 -22.4953 -73.3576 60.0903 -80.535 53.957 GPRESSAVG: 359200 -82.7502 48.6831 -5.40588 26.6685 -18.74 -68.1417 58.6626 -88.1722 52.0064 TIMING: 359200 CPU: 1088.13, 0.00287766/step Wall: 1088.13, 0.00287767/step, 0.112549 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 359200 771.0547 2121.1597 1955.6270 112.4017 -205836.3691 17565.4603 113.1371 0.0000 34084.7735 -149112.7551 297.6708 -183197.5286 -149015.0562 298.7993 -154.2469 -122.0536 556351.9186 -16.8611 -16.4946 PRESSURE: 359240 -342.229 26.9543 -123.216 116.458 -3.07958 166.121 -73.4426 108.938 -251.618 GPRESSURE: 359240 -320.982 57.5485 -117.198 58.3982 42.615 127.216 -114.23 128.746 -205.156 PRESSAVG: 359240 -114.774 -20.4461 -57.7749 57.8373 87.9499 95.7424 2.90785 71.3481 97.3015 GPRESSAVG: 359240 -106.746 -15.813 -45.9648 57.986 84.6731 88.2274 1.37388 73.8742 93.3747 TIMING: 359240 CPU: 1088.25, 0.00291977/step Wall: 1088.25, 0.00291977/step, 0.114163 hours remaining, 209.273438 MB of memory in use. ENERGY: 359240 749.1765 2138.6821 1990.2438 121.0669 -205935.1138 17569.9595 111.5474 0.0000 34240.7440 -149013.6935 299.0329 -183254.4375 -148923.0663 299.5781 -198.9756 -161.1744 556269.6897 23.4925 23.7673 PRESSURE: 359280 31.4398 -6.10437 -168.849 13.8309 -126.161 49.4181 -109.052 70.226 0.614812 GPRESSURE: 359280 100.641 40.1095 -173.7 -39.3454 -141.012 81.2461 -158.23 27.3414 46.2745 PRESSAVG: 359280 -124.987 -51.6032 -46.9112 -1.688 96.7845 92.4874 6.44285 70.7276 30.817 GPRESSAVG: 359280 -132.176 -51.0166 -52.8454 0.414208 101.606 104.022 5.39719 66.7639 33.3883 TIMING: 359280 CPU: 1088.37, 0.00295013/step Wall: 1088.37, 0.00295013/step, 0.115317 hours remaining, 209.273438 MB of memory in use. ENERGY: 359280 719.7020 2100.4058 1986.4335 117.7379 -206388.8738 17863.2217 110.4317 0.0000 34441.5097 -149049.4316 300.7863 -183490.9412 -148958.5265 300.4804 -31.3689 1.9681 556283.7032 0.8715 0.9393 PRESSURE: 359320 -180.206 -94.3121 69.6157 -105.016 50.8022 -118.861 43.5719 8.54378 331.675 GPRESSURE: 359320 -70.3544 -24.2472 93.226 -41.1863 53.9035 -218.927 6.41536 61.7669 316.673 PRESSAVG: 359320 -115.658 -43.4372 26.516 -48.4544 -3.95719 -11.8076 37.8046 54.6714 177.634 GPRESSAVG: 359320 -109.96 -27.3218 36.9948 -63.6437 -4.42617 -18.6638 36.4212 61.1744 172.886 TIMING: 359320 CPU: 1088.48, 0.00292924/step Wall: 1088.48, 0.00292924/step, 0.114468 hours remaining, 209.273438 MB of memory in use. ENERGY: 359320 759.1349 2079.2043 1977.0480 111.2820 -206167.0153 17863.4640 119.6370 0.0000 34183.3890 -149073.8561 298.5320 -183257.2451 -148976.8921 299.2694 67.4237 100.0739 556558.7697 19.3397 19.5001 PRESSURE: 359360 -113.464 77.9946 46.599 145.769 79.6941 -278.741 4.32139 -91.8991 48.5539 GPRESSURE: 359360 -81.4631 60.6482 3.98693 167.304 105.093 -224.035 -65.9829 -92.5978 74.2775 PRESSAVG: 359360 -112.37 -75.658 -27.1035 -46.0029 62.4751 -74.1746 -64.9002 94.5404 118.279 GPRESSAVG: 359360 -116.69 -92.5688 -32.2839 -37.1202 62.8721 -72.9718 -59.7514 88.7522 123.475 TIMING: 359360 CPU: 1088.6, 0.00296635/step Wall: 1088.6, 0.00296635/step, 0.115885 hours remaining, 209.273438 MB of memory in use. ENERGY: 359360 743.9066 2071.3889 2004.1533 111.8408 -205842.8227 17731.2036 115.1981 0.0000 34042.0177 -149023.1136 297.2974 -183065.1314 -148929.5230 298.4479 4.9279 32.6359 557783.3190 22.7945 23.2192 PRESSURE: 359400 -325.534 79.7968 181.761 169.668 -188.775 -30.5281 85.6781 130.741 -203.649 GPRESSURE: 359400 -285.847 78.8052 214.746 66.0921 -162.332 -8.06616 58.4485 132.904 -175.579 PRESSAVG: 359400 -117.234 -21.5812 74.4895 59.8502 -75.5754 -170.563 3.30493 8.58415 142.746 GPRESSAVG: 359400 -111.31 -17.9772 68.581 62.3487 -78.5531 -174.879 -1.85646 15.0242 140.124 TIMING: 359400 CPU: 1088.72, 0.00289816/step Wall: 1088.72, 0.00289816/step, 0.113189 hours remaining, 209.273438 MB of memory in use. ENERGY: 359400 761.2829 2105.2802 1991.3861 102.3235 -205649.7201 17420.1419 114.2203 0.0000 34192.6507 -148962.4344 298.6129 -183155.0851 -148867.9673 298.2738 -239.3194 -207.9194 558794.8379 -16.6877 -16.5797 PRESSURE: 359440 -226.148 -118.63 195.233 -97.2147 20.9837 -58.3161 108.036 -4.42306 -82.3657 GPRESSURE: 359440 -188.128 -124.546 169.688 -183.034 12.2879 -56.7808 144.762 11.4531 -22.0584 PRESSAVG: 359440 -68.079 -116.622 143.733 -65.4589 -203.091 -130.36 48.3807 -19.2313 175.457 GPRESSAVG: 359440 -66.1977 -119.451 140.26 -70.8794 -203.124 -127.788 61.9875 -22.9978 173.487 TIMING: 359440 CPU: 1088.83, 0.00292092/step Wall: 1088.83, 0.00292091/step, 0.114045 hours remaining, 209.273438 MB of memory in use. ENERGY: 359440 718.7213 2104.0221 1988.5263 111.2183 -206095.0834 17888.6816 105.8709 0.0000 34191.1776 -148986.8653 298.6001 -183178.0429 -148893.9153 298.9823 -95.8433 -65.9661 558806.6947 -31.9042 -31.9450 PRESSURE: 359480 92.0457 -53.1286 190.319 -92.8117 -427.396 -33.0173 109.431 -162.381 -135.649 GPRESSURE: 359480 146.202 -98.0255 228.504 -14.4562 -446.996 -96.7015 113.11 -92.613 -77.862 PRESSAVG: 359480 119.708 -61.445 126.253 -71.7186 -166.223 -96.9135 41.3114 -125.366 -13.2765 GPRESSAVG: 359480 116.805 -52.9893 122.262 -64.8249 -161.949 -98.0954 28.5703 -115.462 -14.6397 TIMING: 359480 CPU: 1088.95, 0.00291223/step Wall: 1088.95, 0.00291222/step, 0.113674 hours remaining, 209.273438 MB of memory in use. ENERGY: 359480 720.7505 2115.9732 1977.6223 118.0125 -205968.2428 17672.7677 116.8526 0.0000 34217.1181 -149029.1458 298.8266 -183246.2640 -148929.9125 298.3996 -156.9998 -126.2188 558965.1132 -19.9302 -19.9279 PRESSURE: 359520 -216.185 125.748 287.27 97.1828 -53.0323 230.974 197.635 3.12662 -388.426 GPRESSURE: 359520 -178.659 73.3174 320.12 196.843 23.0205 156.014 161.739 56.961 -405.716 PRESSAVG: 359520 67.4736 65.9301 212.159 28.9237 12.5134 164.379 118.928 -30.4908 -70.0075 GPRESSAVG: 359520 69.8885 58.9133 217.936 33.4153 11.4425 159.402 131.118 -22.5161 -70.642 TIMING: 359520 CPU: 1089.07, 0.00288739/step Wall: 1089.07, 0.0028874/step, 0.112673 hours remaining, 209.273438 MB of memory in use. ENERGY: 359520 766.9918 2062.2630 1995.9953 124.2645 -205983.1919 17632.0936 125.2943 0.0000 34391.3962 -148884.8933 300.3486 -183276.2894 -148791.1491 299.5764 -219.2144 -187.1182 558965.9098 3.3265 3.5630 PRESSURE: 359560 36.1217 49.276 84.5445 48.6272 71.7129 195.232 81.2194 -81.4137 204.947 GPRESSURE: 359560 92.4628 5.82923 -28.1562 21.272 104.269 244.164 127.853 -78.2466 219.655 PRESSAVG: 359560 -47.4243 52.5826 94.2756 31.3746 -16.3332 184.217 61.6331 -83.0253 -51.8854 GPRESSAVG: 359560 -48.1503 56.3286 99.8343 23.0333 -22.1482 191.233 47.5739 -100.588 -44.84 TIMING: 359560 CPU: 1089.18, 0.00289536/step Wall: 1089.18, 0.00289536/step, 0.112951 hours remaining, 209.273438 MB of memory in use. ENERGY: 359560 743.4186 2103.4863 1992.7204 119.7909 -206372.3360 17947.3022 116.8666 0.0000 34394.8991 -148953.8519 300.3792 -183348.7510 -148860.3090 300.1079 104.2607 138.7956 557085.9820 -38.5476 -38.3795 PRESSURE: 359600 -107.687 -117.205 143.777 -90.2854 -79.451 378.111 139.443 164.031 -24.1603 GPRESSURE: 359600 -73.6336 -138.321 221.662 -61.5114 -52.7068 333.625 55.6853 152.939 -1.21621 PRESSAVG: 359600 58.5428 24.4832 31.0174 33.1029 26.3171 98.6647 24.7246 -138.89 8.05797 GPRESSAVG: 359600 56.9128 19.277 29.3951 33.4254 31.8673 102.07 33.2224 -138.023 3.46657 TIMING: 359600 CPU: 1089.3, 0.00290649/step Wall: 1089.3, 0.0029065/step, 0.113353 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 359600 689.0088 2081.4220 2017.1962 110.1474 -205882.7755 17720.0961 115.6313 0.0000 34160.9726 -148988.3009 298.3363 -183149.2735 -148888.9142 299.8608 -70.4329 -42.5189 557906.4915 30.9726 30.7489 PRESSURE: 359640 144.384 -130.638 236.275 -20.2341 -110.618 52.6521 149.163 -52.4704 -221.588 GPRESSURE: 359640 171.342 -140.61 108.042 -92.3742 -111.462 144.879 244.395 -78.4567 -145.49 PRESSAVG: 359640 22.0262 -198.898 95.3535 -123.84 3.63049 139.091 59.7546 -15.1628 -8.19096 GPRESSAVG: 359640 17.696 -203.951 100.79 -109.415 3.61196 137.55 62.0122 -10.8139 -4.15515 TIMING: 359640 CPU: 1089.42, 0.00292579/step Wall: 1089.42, 0.00292578/step, 0.114073 hours remaining, 209.273438 MB of memory in use. ENERGY: 359640 761.3939 2056.7565 1976.9655 113.0354 -205979.7137 17731.2908 117.9534 0.0000 34143.3632 -149078.9549 298.1825 -183222.3181 -148991.5015 298.9687 -62.6074 -28.5366 557981.1706 5.8219 5.7176 PRESSURE: 359680 36.2572 -46.7754 89.8268 50.0626 100.627 26.9949 -9.94235 101.103 -73.4238 GPRESSURE: 359680 103.109 -63.6421 108.973 -45.3742 109.694 20.0135 -15.3208 111.153 -36.3547 PRESSAVG: 359680 7.31614 -81.432 59.8299 20.5873 -13.0997 90.3331 -46.2278 74.1525 -147.336 GPRESSAVG: 359680 14.5551 -76.9646 59.1542 -1.47276 -15.8076 89.7176 -47.5035 66.4282 -152.446 TIMING: 359680 CPU: 1089.53, 0.00290935/step Wall: 1089.53, 0.00290935/step, 0.1134 hours remaining, 209.273438 MB of memory in use. ENERGY: 359680 749.8467 2095.1295 1951.8818 110.4809 -206156.4868 17956.6421 112.3920 0.0000 34059.7660 -149120.3477 297.4524 -183180.1137 -149021.9007 298.8966 21.1536 58.8163 557113.1460 -51.0398 -51.2328 PRESSURE: 359720 -46.6144 -91.8814 -105.32 -55.6719 -89.4212 -178.503 -123.035 9.88083 -151.592 GPRESSURE: 359720 48.5033 -64.1217 -101.437 -58.0399 -43.4575 -180.783 -63.6151 48.589 -179.581 PRESSAVG: 359720 51.5017 -100.044 37.2036 -34.743 -18.2851 -88.7312 -30.506 56.6647 26.5633 GPRESSAVG: 359720 49.4872 -95.8504 32.7835 -22.7823 -14.898 -91.9096 -28.2123 60.8038 25.6762 TIMING: 359720 CPU: 1089.65, 0.00291243/step Wall: 1089.65, 0.00291243/step, 0.113488 hours remaining, 209.273438 MB of memory in use. ENERGY: 359720 741.7988 2039.4067 2000.1512 114.4173 -205965.6301 17729.8799 101.4351 0.0000 34197.1327 -149041.4085 298.6521 -183238.5412 -148945.2121 299.7950 -95.8759 -58.1784 556786.6207 19.9266 20.0885 PRESSURE: 359760 50.4389 176.696 -57.4061 103.078 108.34 -198.373 -21.6456 58.6503 -181.771 GPRESSURE: 359760 90.6343 120.238 -85.6886 135.354 182.908 -226.304 48.3276 140.265 -185.435 PRESSAVG: 359760 32.4961 -11.6136 -76.6824 -18.2917 3.27105 -103.294 -62.4105 133.094 -162.554 GPRESSAVG: 359760 31.3315 -16.3391 -66.897 -22.8654 -1.05971 -108.339 -73.895 135.231 -156.51 TIMING: 359760 CPU: 1089.77, 0.00293221/step Wall: 1089.77, 0.00293221/step, 0.114226 hours remaining, 209.273438 MB of memory in use. ENERGY: 359760 725.3593 2059.9817 1986.9083 125.2732 -206236.8862 17724.5780 108.7729 0.0000 34532.5160 -148973.4968 301.5811 -183506.0128 -148877.7867 298.9493 -7.6638 29.3689 556221.7133 -42.2623 -42.0793 PRESSURE: 359800 246.023 60.8438 -254.518 -89.1827 -167.867 39.4931 -192.827 174.538 80.7877 GPRESSURE: 359800 266.898 37.9257 -225.928 -109.267 -84.4259 22.4798 -183.594 190.473 72.9534 PRESSAVG: 359800 57.2081 165.162 -182.204 38.1105 59.7246 -141.552 -130.296 47.2495 -36.7735 GPRESSAVG: 359800 57.6587 174.255 -186.743 38.0909 61.8257 -144.864 -122.377 49.8222 -38.9512 TIMING: 359800 CPU: 1089.88, 0.00291216/step Wall: 1089.88, 0.00291217/step, 0.113413 hours remaining, 209.273438 MB of memory in use. ENERGY: 359800 758.6935 2031.9830 1985.8042 121.2625 -206450.8241 18074.3102 113.7163 0.0000 34443.8039 -148921.2503 300.8063 -183365.0543 -148822.1430 299.6826 52.9811 85.1417 556514.8925 26.7197 26.8444 PRESSURE: 359840 252.475 316.467 -119.132 156.245 23.4102 -293.633 -173.376 -215.675 47.8121 GPRESSURE: 359840 296.397 359.549 -136.687 102.499 18.1423 -230.539 -191.41 -204.15 99.6413 PRESSAVG: 359840 99.5821 143.359 -121.041 -16.9652 -4.4914 -101.749 -130.19 20.7956 62.9498 GPRESSAVG: 359840 96.6968 149.259 -130.945 -22.9492 -1.87347 -94.7733 -126.358 7.24775 63.3662 TIMING: 359840 CPU: 1090, 0.00291482/step Wall: 1090, 0.00291482/step, 0.113484 hours remaining, 209.273438 MB of memory in use. ENERGY: 359840 755.2411 2088.8891 2005.8893 109.6848 -206244.8314 18005.8659 118.5320 0.0000 34319.7071 -148841.0219 299.7225 -183160.7290 -148743.0320 299.6578 107.8992 138.0602 556108.1339 52.6802 52.7298 PRESSURE: 359880 2.82566 166.373 27.7745 47.5205 -338.278 228.109 25.0471 207.127 13.5465 GPRESSURE: 359880 7.20616 131.239 -10.2134 -6.25177 -292.026 212.996 61.6362 148.327 69.6031 PRESSAVG: 359880 138.795 226.001 6.87455 87.8705 22.0303 -50.5156 -21.3954 -33.3648 15.836 GPRESSAVG: 359880 142.198 219.031 15.9904 98.2286 19.7952 -52.1032 -37.4529 -28.0445 16.2034 TIMING: 359880 CPU: 1090.12, 0.00292802/step Wall: 1090.12, 0.00292802/step, 0.113965 hours remaining, 209.273438 MB of memory in use. ENERGY: 359880 732.3007 2100.8489 1961.1321 118.2691 -205634.7700 17398.8009 112.2061 0.0000 34404.4696 -148806.7425 300.4628 -183211.2122 -148708.2514 299.6904 -107.3021 -71.7388 556973.9516 58.8870 59.3987 PRESSURE: 359920 41.629 11.5285 -203.489 -16.5289 -397.296 -102.872 -155.798 -109.405 -147.78 GPRESSURE: 359920 44.4509 88.6618 -171.174 -71.9587 -374.614 -180.076 -204.761 -35.1536 -86.8614 PRESSAVG: 359920 84.5106 113.824 -52.6185 33.2432 -1.06965 -29.3592 -27.3005 -33.7336 3.55636 GPRESSAVG: 359920 84.0218 108.547 -59.3639 28.4412 -3.99262 -26.8813 -16.1374 -22.5248 5.86729 TIMING: 359920 CPU: 1090.23, 0.00291951/step Wall: 1090.23, 0.00291951/step, 0.113602 hours remaining, 209.273438 MB of memory in use. ENERGY: 359920 785.5910 2092.6603 1973.3911 107.4374 -205756.7275 17498.8000 109.3200 0.0000 34389.5699 -148799.9579 300.3327 -183189.5278 -148705.1258 299.9299 -167.8159 -139.0080 556334.9104 28.9991 28.6321 PRESSURE: 359960 -278.941 7.13993 -262.533 36.1968 -336.543 57.4974 -216.26 -33.7761 -90.3153 GPRESSURE: 359960 -222.579 -32.1098 -278.016 45.7774 -292.952 41.7422 -200.927 21.1258 -88.3181 PRESSAVG: 359960 59.8009 45.2907 -133.327 41.3424 -3.219 23.9447 -87.0703 -17.1007 -18.2723 GPRESSAVG: 359960 55.7117 49.0669 -128.591 40.8246 7.24108 26.6876 -83.6941 -16.7524 -23.7275 TIMING: 359960 CPU: 1090.35, 0.00292955/step Wall: 1090.35, 0.00292955/step, 0.11396 hours remaining, 209.273438 MB of memory in use. ENERGY: 359960 724.1095 2021.5507 1982.6921 118.1974 -205164.8044 17272.5654 107.2303 0.0000 34224.2507 -148714.2082 298.8889 -182938.4590 -148618.9065 300.2598 -235.2664 -201.2831 556994.5123 12.7699 13.0751 PRESSURE: 360000 90.5601 -191.725 -16.4208 -92.5285 -331.497 -99.164 4.53525 -257.329 2.84527 GPRESSURE: 360000 85.4817 -112.785 -50.7737 -92.8554 -274.039 -72.4232 58.0004 -272.554 61.4517 PRESSAVG: 360000 -48.6756 -96.2249 -134.93 -25.7706 -22.5189 -37.3539 -110.574 -155.683 -2.68516 GPRESSAVG: 360000 -49.9929 -91.6551 -135.779 -25.8291 -30.0113 -44.693 -112.201 -158.571 5.61307 TIMING: 360000 CPU: 1090.47, 0.00295605/step Wall: 1090.47, 0.00295605/step, 0.114957 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 745.8040 2044.4034 1966.1435 118.7284 -205749.6823 17728.2862 112.6505 0.0000 34347.8541 -148685.8124 299.9684 -183033.6665 -148595.2199 299.8486 -79.3640 -42.3686 556673.6706 -24.6265 -24.7970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 360040 -26.9107 -174.218 30.601 -3.16085 -379.084 259.378 -25.4247 106.472 52.931 GPRESSURE: 360040 33.077 -195.835 -15.2203 -2.29819 -317.624 268.035 19.9326 47.9842 30.4206 PRESSAVG: 360040 5.38396 -194.833 -55.5824 -62.2883 -98.3467 120.602 -59.6367 -40.6814 101.995 GPRESSAVG: 360040 8.62031 -200.517 -59.7183 -60.0662 -97.7964 121.595 -50.0413 -45.471 99.1754 TIMING: 360040 CPU: 1090.8, 0.00827929/step Wall: 1090.8, 0.00827928/step, 0.32188 hours remaining, 209.273438 MB of memory in use. ENERGY: 360040 717.1887 2097.9785 1955.4342 105.6381 -205662.8297 17454.3250 125.3154 0.0000 34481.3305 -148725.6192 301.1340 -183206.9497 -148623.9896 300.6097 -117.6878 -84.7088 557767.2785 3.0107 3.3331 PRESSURE: 360080 -172.312 -154.95 211.425 42.8447 -62.3385 51.8249 122.467 -116.741 181.467 GPRESSURE: 360080 -167.141 -156.502 182.756 -11.4384 -19.7786 -20.9593 95.4615 -128.072 227.821 PRESSAVG: 360080 -53.5721 -178.719 46.1246 20.1822 -223.197 64.6001 -48.1666 -95.0798 72.8426 GPRESSAVG: 360080 -49.8126 -171.4 53.9479 13.3631 -223.245 63.7408 -62.4216 -91.9113 70.5 TIMING: 360080 CPU: 1090.92, 0.00296022/step Wall: 1090.92, 0.00296022/step, 0.115054 hours remaining, 209.273438 MB of memory in use. ENERGY: 360080 742.9024 2090.5471 1993.3244 125.3138 -205898.9925 17757.1769 127.9107 0.0000 34349.7976 -148712.0197 299.9853 -183061.8173 -148604.1008 300.0153 -17.7278 13.6341 557880.2639 -67.9755 -67.5191 PRESSURE: 360120 -269.169 -54.7868 -184.319 43.9018 -360.599 163.051 -165.602 134.696 -19.875 GPRESSURE: 360120 -241.89 -32.5629 -146.261 105.927 -331.915 242.431 -134.431 53.7334 4.56598 PRESSAVG: 360120 -107.122 -82.8743 114.877 63.9572 -148.588 70.7389 72.6285 -26.992 181.715 GPRESSAVG: 360120 -107.243 -82.2485 107.095 69.5694 -149.869 66.0754 81.3184 -12.1936 181.76 TIMING: 360120 CPU: 1091.04, 0.00294493/step Wall: 1091.04, 0.00294493/step, 0.114427 hours remaining, 209.273438 MB of memory in use. ENERGY: 360120 698.9863 2068.1308 1971.4842 116.6110 -205412.7994 17388.5380 119.1606 0.0000 34304.6964 -148745.1920 299.5914 -183049.8884 -148649.7874 299.5914 -216.5476 -189.7465 559168.8083 -24.6650 -25.1173 PRESSURE: 360160 35.8059 -55.924 221.905 -74.4803 47.4261 -65.4719 254.563 68.4433 51.8989 GPRESSURE: 360160 15.3833 -53.1083 313.702 -37.4493 79.5861 -66.8117 115.017 18.6612 128.145 PRESSAVG: 360160 -25.8944 100.941 29.018 134.712 45.3623 -39.5776 65.5619 9.25911 69.6029 GPRESSAVG: 360160 -32.5363 96.4418 38.5341 134.131 47.1828 -32.8836 59.6993 -13.1174 73.6056 TIMING: 360160 CPU: 1091.15, 0.0029677/step Wall: 1091.15, 0.0029677/step, 0.115279 hours remaining, 209.273438 MB of memory in use. ENERGY: 360160 711.7143 2057.4888 1965.8817 114.9899 -205776.5145 17739.4154 112.5710 0.0000 34353.4745 -148720.9788 300.0174 -183074.4533 -148619.4249 299.8971 45.0436 74.3716 556924.8206 29.6903 29.4174 PRESSURE: 360200 74.9342 164.059 -20.3923 32.6571 -21.0903 -126.766 -29.131 97.3527 38.9793 GPRESSURE: 360200 153.187 231.86 54.3797 57.6649 -21.6297 -127.933 -28.2512 83.4587 54.2324 PRESSAVG: 360200 -1.82184 49.2959 99.2902 -28.4233 -45.6612 -167.454 111.831 20.855 73.0588 GPRESSAVG: 360200 4.25649 45.2636 93.1285 -27.4464 -45.5268 -170.061 120.862 32.949 69.2775 TIMING: 360200 CPU: 1091.27, 0.00295517/step Wall: 1091.27, 0.00295517/step, 0.114759 hours remaining, 209.273438 MB of memory in use. ENERGY: 360200 711.7645 2067.2867 1993.7954 117.3590 -205490.9503 17500.2591 112.0237 0.0000 34305.7112 -148682.7507 299.6003 -182988.4619 -148585.3598 299.7918 30.9411 61.9298 556971.4050 8.5252 9.3357 PRESSURE: 360240 151.845 187.732 89.8735 58.1877 -92.9811 -172.881 26.7613 5.22502 -66.7056 GPRESSURE: 360240 189.505 249.854 49.1357 16.5079 -41.8472 -119.293 -52.566 -44.1988 -67.0757 PRESSAVG: 360240 77.171 158.174 124.208 17.2772 -65.5569 -95.0718 73.3466 118.854 10.4081 GPRESSAVG: 360240 68.9674 151.118 130.93 27.0904 -62.0898 -80.6253 53.3283 107.315 14.7703 TIMING: 360240 CPU: 1091.39, 0.00295583/step Wall: 1091.39, 0.00295583/step, 0.114752 hours remaining, 209.273438 MB of memory in use. ENERGY: 360240 735.8003 2075.4073 1990.6701 112.7865 -205724.9496 17598.1089 104.1583 0.0000 34408.4839 -148699.5344 300.4978 -183108.0184 -148603.3828 300.7202 -2.6140 26.8608 555827.0370 7.3407 7.2160 PRESSURE: 360280 -81.7775 -27.6813 108.103 -67.0831 -303.859 -229.16 110.264 -126.864 -336.945 GPRESSURE: 360280 -82.9185 -45.0447 81.4898 -27.945 -243.728 -230.486 224.05 -90.8624 -312.946 PRESSAVG: 360280 177.3 166.411 28.6856 83.0243 -18.2652 -99.535 -4.8122 32.1025 -80.6269 GPRESSAVG: 360280 183.887 176.936 23.6858 65.978 -20.1241 -109.887 18.7962 43.4626 -83.81 TIMING: 360280 CPU: 1091.51, 0.00292699/step Wall: 1091.51, 0.00292699/step, 0.1136 hours remaining, 209.273438 MB of memory in use. ENERGY: 360280 716.9667 2068.8438 1972.2911 107.5080 -205763.7544 17692.7457 117.5636 0.0000 34411.4392 -148676.3963 300.5237 -183087.8355 -148585.0054 300.0647 -240.8605 -213.1974 556666.3908 26.1361 26.6510 LDB: ============= START OF LOAD BALANCING ============== 1094.92 LDB: ============== END OF LOAD BALANCING =============== 1094.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1094.92 PRESSURE: 360320 46.4904 -11.4718 -97.4979 41.1354 -66.447 -94.2379 -13.3629 -29.4703 -153.415 GPRESSURE: 360320 149.845 6.6794 -45.875 137.688 -76.3238 -191.346 -129.726 42.0818 -157.217 PRESSAVG: 360320 99.5179 24.8208 12.1275 33.6935 -6.7151 -191.59 37.8525 -106.404 -178.001 GPRESSAVG: 360320 104.003 19.6158 10.0056 34.863 -6.96208 -198.695 26.5422 -107.514 -182.986 TIMING: 360320 CPU: 1091.63, 0.00297999/step Wall: 1091.63, 0.00297999/step, 0.115624 hours remaining, 207.347656 MB of memory in use. ENERGY: 360320 709.7909 2065.4154 1971.8169 100.8103 -206011.2922 17894.3711 114.8708 0.0000 34432.2060 -148722.0108 300.7050 -183154.2168 -148621.3320 301.1480 -57.7906 -27.8985 556339.1965 -28.3993 -28.6482 PRESSURE: 360360 -15.2397 -86.5366 -268.467 43.769 -505.157 -40.3677 -93.5794 22.7444 52.86 GPRESSURE: 360360 -6.90914 -65.4044 -198.685 70.8944 -453.875 -7.35103 -120.95 -13.4483 93.4697 PRESSAVG: 360360 126.996 -73.2894 -200.839 20.9132 -169.489 -27.834 -54.1507 30.7914 -4.55724 GPRESSAVG: 360360 121.905 -67.3884 -200.196 26.9063 -165.471 -10.8943 -52.5985 21.9556 -2.16594 TIMING: 360360 CPU: 1091.74, 0.00292189/step Wall: 1091.74, 0.00292189/step, 0.113337 hours remaining, 207.347656 MB of memory in use. ENERGY: 360360 746.7223 2041.0034 1991.8083 106.1564 -205738.9949 17454.8512 119.0274 0.0000 34617.4205 -148662.0052 302.3225 -183279.4258 -148567.0600 300.9080 -155.8454 -122.4380 556579.0024 -15.6832 -15.2439 LDB: ============= START OF LOAD BALANCING ============== 1095.21 LDB: Largest compute 4820 load 0.028665 is 24.3% of average load 0.117882 LDB: Average compute 0.001719 is 1.5% of average load 0.117882 LDB: TIME 1095.21 LOAD: AVG 0.117882 MAX 0.161779 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.348 MB LDB: TIME 1095.21 LOAD: AVG 0.117882 MAX 0.161779 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.379 MB LDB: TIME 1095.21 LOAD: AVG 0.117882 MAX 0.161779 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1095.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1095.22 PRESSURE: 360400 -54.5109 -101.048 -147.944 4.48031 279.99 -120.798 -2.74048 -71.6917 171.339 GPRESSURE: 360400 -23.6369 -117.575 -119.012 13.0181 304.881 -84.7378 32.0106 -152.555 232.09 PRESSAVG: 360400 44.7901 -53.047 -38.4538 74.3322 66.2045 -111.627 112.587 -23.6424 -37.1793 GPRESSAVG: 360400 43.624 -51.4161 -43.091 73.982 62.0953 -105.429 112.455 -24.0465 -34.3306 TIMING: 360400 CPU: 1091.87, 0.00313034/step Wall: 1091.87, 0.00313034/step, 0.121388 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: 360400 710.7354 2094.2445 1982.9479 107.9894 -205909.4461 17930.7802 118.3062 0.0000 34337.1431 -148627.2994 299.8748 -182964.4425 -148537.4386 300.7348 132.2729 171.1115 556032.5508 24.6051 23.7962 PRESSURE: 360440 -98.3691 -103.712 48.1368 -16.4182 99.624 39.2283 169.249 41.0262 -150.77 GPRESSURE: 360440 -51.7158 -152.487 -20.3151 -28.8541 110.666 77.1997 132.871 25.1499 -110.194 PRESSAVG: 360440 -32.604 -45.276 -28.6254 55.4893 8.63559 -141.2 111.396 -126.044 -43.0764 GPRESSAVG: 360440 -30.1604 -48.2443 -20.1512 51.1806 6.38509 -153.054 110.96 -121.595 -41.8766 TIMING: 360440 CPU: 1091.99, 0.0029677/step Wall: 1091.99, 0.0029677/step, 0.115048 hours remaining, 207.015625 MB of memory in use. ENERGY: 360440 772.2108 2035.2651 1971.8492 120.1672 -206036.4091 17737.9440 114.6701 0.0000 34659.2244 -148625.0784 302.6876 -183284.3027 -148527.1858 301.0338 -49.8382 -17.0814 555341.7915 -22.3483 -21.8840 PRESSURE: 360480 -33.9803 -31.8668 -170.009 -42.3309 -122.071 106.933 -111.365 73.3564 141.157 GPRESSURE: 360480 23.7443 -14.0808 -133.822 -34.5639 -86.723 129.281 -125.316 28.5547 142.078 PRESSAVG: 360480 38.119 38.6465 19.4332 78.8272 75.5983 13.0201 106.4 -11.5019 94.5944 GPRESSAVG: 360480 42.0968 40.2248 21.048 89.1046 77.6086 11.3164 106.981 -15.6734 88.4847 TIMING: 360480 CPU: 1092.11, 0.00295927/step Wall: 1092.11, 0.00295927/step, 0.114688 hours remaining, 207.015625 MB of memory in use. ENERGY: 360480 742.6934 2097.7026 1994.7861 109.2440 -205753.9878 17793.0722 122.9545 0.0000 34335.5028 -148558.0321 299.8605 -182893.5349 -148464.7768 300.5195 -4.9648 26.3664 556263.4688 69.4372 69.3967 PRESSURE: 360520 -5.63989 295.818 -129.18 264.601 57.318 92.9854 -128.846 46.5751 -92.597 GPRESSURE: 360520 51.1245 267.429 -113.503 259.903 78.9771 46.4001 -102.356 144.99 -75.4771 PRESSAVG: 360520 55.5181 59.8846 -118.886 24.4671 -34.6432 -7.25313 -102.858 -44.6363 33.9992 GPRESSAVG: 360520 51.695 51.7652 -123.345 26.0064 -34.1042 -8.91134 -102.556 -36.5338 37.8267 TIMING: 360520 CPU: 1092.22, 0.00291594/step Wall: 1092.22, 0.00291594/step, 0.112976 hours remaining, 207.015625 MB of memory in use. ENERGY: 360520 744.2696 2049.7837 1973.2736 106.7277 -205961.1749 17857.8669 121.5112 0.0000 34582.8515 -148524.8908 302.0206 -183107.7423 -148430.5356 301.2342 -13.6396 18.2082 556852.0990 18.2914 18.4725 PRESSURE: 360560 -96.0733 -14.1591 156.495 -40.5506 -114.983 105.522 90.9154 111.824 20.8992 GPRESSURE: 360560 -27.285 7.10308 144.004 -43.0891 -81.8215 44.9414 73.2771 169.101 22.8149 PRESSAVG: 360560 2.20145 65.3675 73.7908 45.4432 7.71704 179.2 45.097 133.613 -75.2402 GPRESSAVG: 360560 0.396568 80.5273 72.9649 31.2757 9.91725 177.752 44.1207 133.425 -75.8509 TIMING: 360560 CPU: 1092.34, 0.00290218/step Wall: 1092.34, 0.00290218/step, 0.112411 hours remaining, 207.015625 MB of memory in use. ENERGY: 360560 747.9020 2023.4147 1978.6065 110.6739 -205579.1292 17688.2055 114.2387 0.0000 34354.6154 -148561.4724 300.0274 -182916.0878 -148457.3447 300.4230 -63.3856 -28.7639 557643.1902 -21.7739 -21.8457 PRESSURE: 360600 -167.013 13.7883 90.9496 -19.1055 -39.0657 -186.408 -44.1041 -5.10466 -125.851 GPRESSURE: 360600 -128.547 -7.0366 133.53 -8.67229 -3.93221 -224.554 -130.778 70.3038 -111.378 PRESSAVG: 360600 6.97446 79.6463 114.687 40.8306 4.101 34.8047 4.15561 128.508 69.3697 GPRESSAVG: 360600 10.9456 74.6838 117.919 49.4784 7.22031 35.1587 6.41432 129.641 63.4276 TIMING: 360600 CPU: 1092.45, 0.00288579/step Wall: 1092.45, 0.00288579/step, 0.111744 hours remaining, 207.015625 MB of memory in use. ENERGY: 360600 737.4277 2085.2157 2008.3084 122.2224 -205937.1875 17861.2008 115.8009 0.0000 34471.2850 -148535.7266 301.0463 -183007.0116 -148433.3957 299.9101 -110.6432 -81.2860 557778.3708 26.8151 27.1978 PRESSURE: 360640 -34.9138 -16.5615 -110.522 -49.5084 -4.96956 -18.8174 -185.995 163.277 66.2103 GPRESSURE: 360640 48.4172 -23.7144 -67.1519 -13.4037 24.808 -48.8127 -226.397 127.351 55.561 PRESSAVG: 360640 -72.4685 -54.5602 107.886 -81.7514 81.7795 -77.3134 1.69651 118.005 16.7394 GPRESSAVG: 360640 -73.2656 -61.6059 115.737 -76.688 78.3086 -84.776 4.29143 116.933 21.3135 TIMING: 360640 CPU: 1092.57, 0.00289229/step Wall: 1092.57, 0.00289229/step, 0.111964 hours remaining, 207.015625 MB of memory in use. ENERGY: 360640 736.9468 2023.9696 2007.3158 104.3997 -205975.0109 17862.8014 117.3430 0.0000 34536.8246 -148585.4100 301.6187 -183122.2346 -148491.2522 300.6178 8.7756 42.9287 557571.2518 8.6835 8.7855 PRESSURE: 360680 186.016 71.0814 31.2194 45.4842 -200.486 -98.9651 -53.6536 8.37709 -182.046 GPRESSURE: 360680 165.816 146.208 -68.7043 16.9657 -129.768 -40.0047 11.0368 60.0616 -127.688 PRESSAVG: 360680 50.6996 145.054 3.51218 117.432 36.6144 -50.5348 -69.4597 87.4375 -30.8187 GPRESSAVG: 360680 44.4149 133.528 -2.09868 119.948 43.5879 -39.1939 -71.6491 75.7513 -30.3867 TIMING: 360680 CPU: 1092.69, 0.00291551/step Wall: 1092.69, 0.00291551/step, 0.11283 hours remaining, 207.015625 MB of memory in use. ENERGY: 360680 754.9561 2069.4773 1964.6310 111.0860 -205910.5869 17714.6678 117.9535 0.0000 34601.6326 -148576.1827 302.1847 -183177.8153 -148479.5673 301.1805 -65.5055 -30.5467 557459.7076 18.8318 19.2054 PRESSURE: 360720 270.513 -15.1819 237.941 -50.957 -71.6643 -31.8914 196.197 23.0436 216.038 GPRESSURE: 360720 250.024 -43.7688 215.208 -13.2914 -2.2332 -44.5539 129.582 -11.572 267.588 PRESSAVG: 360720 29.551 33.3569 57.9533 6.94146 3.74092 -48.9987 -2.07731 37.2379 34.4625 GPRESSAVG: 360720 36.0505 47.3834 48.9012 -0.469023 -1.75449 -46.8239 -6.3752 39.8564 32.9698 TIMING: 360720 CPU: 1092.8, 0.00290155/step Wall: 1092.8, 0.00290155/step, 0.112258 hours remaining, 207.015625 MB of memory in use. ENERGY: 360720 733.1961 2083.3434 1981.0629 105.4141 -206177.1391 17969.7648 118.7709 0.0000 34534.3756 -148651.2114 301.5973 -183185.5870 -148553.1383 301.9631 138.2957 171.7931 556535.3132 22.5848 22.4219 PRESSURE: 360760 -341.953 -138.686 119.739 -230.021 -102.499 307.737 82.3179 215.843 -86.5128 GPRESSURE: 360760 -316.174 -144.523 175.219 -167.174 -71.5395 316.26 64.4477 129.852 -41.6057 PRESSAVG: 360760 -19.7945 -38.3039 42.3691 -103.722 -98.0909 79.2561 8.29532 59.2637 108.111 GPRESSAVG: 360760 -15.6786 -39.198 51.5575 -101.179 -104.856 67.7771 10.0187 70.0665 109.941 TIMING: 360760 CPU: 1092.92, 0.00288889/step Wall: 1092.92, 0.00288889/step, 0.111736 hours remaining, 207.015625 MB of memory in use. ENERGY: 360760 752.1849 2011.5676 1996.9309 110.9750 -205797.5729 17680.7811 102.8723 0.0000 34438.7300 -148703.5310 300.7620 -183142.2611 -148599.0795 301.0994 -176.9883 -143.1066 556802.3665 -3.2582 -3.5313 PRESSURE: 360800 289.854 162.307 -46.4683 54.5124 46.0731 -38.6351 -89.7428 -159.113 76.5791 GPRESSURE: 360800 363.41 143.918 -83.8058 4.27355 49.632 -58.9374 -56.6257 -161.598 88.5836 PRESSAVG: 360800 2.43768 6.21389 81.1998 -106.356 -16.4943 119.228 26.7836 -2.96102 -89.2214 GPRESSAVG: 360800 -6.36828 2.89202 88.6906 -114.004 -9.27813 119.408 21.2985 -3.66869 -86.9668 TIMING: 360800 CPU: 1093.04, 0.00293915/step Wall: 1093.04, 0.00293916/step, 0.113647 hours remaining, 207.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360800 741.6734 1998.4352 1993.1305 100.2350 -205898.2370 17931.1747 105.1927 0.0000 34291.9323 -148736.4633 299.4800 -183028.3956 -148644.5447 299.8555 137.5020 167.2085 556363.4637 -34.4260 -34.2044 PRESSURE: 360840 -5.40264 -159.876 -72.188 -260.772 -162.239 129.912 7.61245 91.6277 -229.501 GPRESSURE: 360840 -12.3784 -219.485 -138.563 -233.027 -101.646 59.421 12.9034 142.581 -174.351 PRESSAVG: 360840 63.7248 77.7927 61.8572 -33.6336 52.3391 107.781 81.0086 41.0281 32.423 GPRESSAVG: 360840 68.3241 72.8356 51.2694 -32.2546 48.6522 118.107 91.7847 24.5457 32.692 TIMING: 360840 CPU: 1093.15, 0.00291072/step Wall: 1093.15, 0.00291072/step, 0.112515 hours remaining, 207.015625 MB of memory in use. ENERGY: 360840 747.5678 2020.0760 1993.8581 108.7026 -205884.2710 17787.6429 109.6822 0.0000 34297.8202 -148818.9212 299.5314 -183116.7414 -148721.3945 300.0746 -132.3809 -96.1250 556450.3533 49.4956 49.8894 PRESSURE: 360880 114.202 -34.624 -127.788 -37.9921 -30.4377 -3.52314 -61.3522 34.0566 76.1139 GPRESSURE: 360880 124.121 -27.5874 -169.302 57.3318 23.3914 24.688 -65.5698 1.59878 106.393 PRESSAVG: 360880 120.487 1.28083 -20.9266 -47.8301 -72.616 -7.33153 54.1643 3.40686 1.56459 GPRESSAVG: 360880 112.035 1.01667 -23.0919 -37.1994 -67.4251 -0.347288 59.6852 16.2663 3.9346 TIMING: 360880 CPU: 1093.27, 0.00286411/step Wall: 1093.27, 0.0028641/step, 0.110682 hours remaining, 207.015625 MB of memory in use. ENERGY: 360880 707.7240 2095.1640 1978.3718 131.9950 -205967.9381 17906.1982 114.0982 0.0000 34221.5313 -148812.8556 298.8651 -183034.3869 -148715.7693 299.2039 53.2928 84.6351 556718.0266 16.4786 16.1815 PRESSURE: 360920 -119.886 35.5564 -133.018 84.3744 -130.758 107.178 -37.6413 94.829 -251.451 GPRESSURE: 360920 -86.0087 36.6138 -251.922 52.0139 -136.559 100.7 -2.515 77.9464 -171.823 PRESSAVG: 360920 2.0471 -123.384 -75.9225 -96.2244 7.86054 42.6423 8.80108 53.6239 -21.3208 GPRESSAVG: 360920 3.53133 -110.423 -69.6862 -101.932 1.85937 34.3217 -2.49466 56.577 -16.5229 TIMING: 360920 CPU: 1093.38, 0.00288642/step Wall: 1093.38, 0.00288642/step, 0.111512 hours remaining, 207.015625 MB of memory in use. ENERGY: 360920 710.7441 2037.6163 1997.0262 113.6199 -205457.4283 17418.2701 116.6098 0.0000 34316.0720 -148747.4700 299.6908 -183063.5421 -148643.1731 300.0575 -167.3650 -131.4634 557981.8568 -3.8044 -3.7107 PRESSURE: 360960 -8.40882 -58.9305 -105.226 56.0614 -96.7958 -107.162 -41.2014 -85.5135 -199.261 GPRESSURE: 360960 -26.842 -74.1625 -130.2 74.5329 -26.4096 -63.9776 -31.2743 -67.9677 -155.269 PRESSAVG: 360960 1.41191 -138.031 -123.374 -45.7763 54.6878 90.3617 -43.446 85.9404 52.2779 GPRESSAVG: 360960 2.44363 -141.469 -114.713 -44.7425 53.0152 96.5487 -51.3861 79.9229 52.7385 TIMING: 360960 CPU: 1093.5, 0.00292454/step Wall: 1093.5, 0.00292454/step, 0.112952 hours remaining, 207.015625 MB of memory in use. ENERGY: 360960 758.4911 2098.3704 1968.4468 107.2361 -205872.8149 17725.9073 113.6678 0.0000 34331.4705 -148769.2248 299.8253 -183100.6954 -148668.3885 299.6484 -101.4886 -69.5069 557194.7113 36.1259 36.0658 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 361000 WRITING COORDINATES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 361000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 361000 -8.6349 -20.5287 54.3457 55.1814 97.3841 -196.777 8.63514 -86.1959 -352.38 GPRESSURE: 361000 69.3641 -15.1848 116.346 20.6704 117.941 -163.3 21.0343 -75.7308 -345.086 PRESSAVG: 361000 20.3442 -77.9634 3.66829 13.1309 21.1104 -152.062 -5.45199 -81.2573 -167.129 GPRESSAVG: 361000 20.6276 -84.1185 -11.8958 8.16321 24.5641 -163.389 12.4706 -80.4894 -170.58 TIMING: 361000 CPU: 1093.75, 0.00618686/step Wall: 1093.75, 0.00618686/step, 0.238882 hours remaining, 207.015625 MB of memory in use. ENERGY: 361000 739.5731 2052.1807 1969.2294 97.4494 -205604.2135 17570.5816 101.2003 0.0000 34371.7703 -148702.2287 300.1772 -183073.9990 -148604.8523 300.4333 -87.8771 -52.5937 557325.8960 -41.8916 -41.7962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 361000 PRESSURE: 361040 -13.868 17.7262 50.9768 27.2078 -335.254 148.049 -55.2368 224.644 23.4736 GPRESSURE: 361040 -10.0981 97.3143 88.5246 -1.41521 -222.127 86.1499 -102.866 210.539 -14.1802 PRESSAVG: 361040 27.1311 -125.356 35.1718 -80.2285 42.0954 -86.2353 -46.9021 22.6622 -39.2696 GPRESSAVG: 361040 30.948 -111.114 36.9979 -82.4377 38.7236 -73.1467 -57.1413 21.5593 -40.5554 TIMING: 361040 CPU: 1093.91, 0.0041059/step Wall: 1093.91, 0.0041059/step, 0.158488 hours remaining, 207.015625 MB of memory in use. ENERGY: 361040 727.6395 2071.9129 1977.4781 114.6063 -205472.3674 17542.2327 113.8704 0.0000 34179.4545 -148745.1729 298.4977 -182924.6274 -148643.8332 299.3685 -108.5493 -82.1351 556833.3858 9.9856 9.7054 PRESSURE: 361080 99.8277 82.3832 192.892 48.8019 27.3468 53.5376 58.8718 78.7471 227.293 GPRESSURE: 361080 253.674 116.571 151.984 -23.8469 17.0509 32.0005 160.733 -10.9479 194.844 PRESSAVG: 361080 42.2891 21.9654 144.927 6.19975 -233.976 -29.5462 24.7106 0.029795 -65.2634 GPRESSAVG: 361080 41.2376 12.2965 144.577 10.2082 -237.828 -36.3233 32.4961 9.07655 -59.1729 TIMING: 361080 CPU: 1094.03, 0.00292768/step Wall: 1094.03, 0.00292768/step, 0.112976 hours remaining, 207.015625 MB of memory in use. ENERGY: 361080 712.0425 2112.8796 1984.1903 113.1867 -206162.6762 17865.9821 120.1685 0.0000 34533.4189 -148720.8075 301.5889 -183254.2265 -148619.7547 300.1859 118.1557 155.1895 555243.2844 -85.6501 -85.2544 PRESSURE: 361120 244.708 -63.5258 64.8393 -117.443 90.2612 21.4217 59.5558 121.232 576.166 GPRESSURE: 361120 288.811 -78.6902 102.201 -44.5271 145.582 49.1048 -12.0546 117.432 572.393 PRESSAVG: 361120 -69.1372 -66.924 92.5518 -111.369 -35.3208 5.30832 10.5774 79.2954 217.462 GPRESSAVG: 361120 -74.5594 -74.9869 95.1505 -108.085 -19.3468 4.30676 3.42984 70.3883 206.22 TIMING: 361120 CPU: 1094.15, 0.00293705/step Wall: 1094.15, 0.00293705/step, 0.113305 hours remaining, 207.015625 MB of memory in use. ENERGY: 361120 708.3305 2052.1602 1978.5523 117.3170 -206127.3335 18137.9527 118.7391 0.0000 34241.1695 -148773.1123 299.0367 -183014.2818 -148679.7993 299.5844 303.7116 335.5954 555297.9788 37.6680 37.4379 PRESSURE: 361160 -184.959 121.619 -220.119 77.7991 155.946 -83.0679 -171.57 6.8377 -40.9896 GPRESSURE: 361160 -165.987 113.581 -248.421 85.2786 135.149 -143.723 -162.512 -4.89741 68.8488 PRESSAVG: 361160 6.71447 35.9548 -2.05132 -23.4317 -44.7291 -81.8457 39.187 20.3116 129.239 GPRESSAVG: 361160 9.33887 47.028 -5.49128 -29.0392 -52.5402 -83.9186 39.5824 34.8812 135.139 TIMING: 361160 CPU: 1094.26, 0.00292678/step Wall: 1094.26, 0.00292678/step, 0.112876 hours remaining, 207.015625 MB of memory in use. ENERGY: 361160 723.0948 2102.4931 1987.4522 120.5907 -205781.0155 17680.8140 115.5777 0.0000 34235.2858 -148815.7072 298.9853 -183050.9930 -148719.1172 299.1853 -23.3342 12.6704 556063.0518 30.4080 30.6458 PRESSURE: 361200 -179.242 -78.3465 -82.577 -52.2853 156.869 -47.0422 14.8716 10.019 -12.6109 GPRESSURE: 361200 -131.285 -46.419 -134.929 -6.013 157.973 -39.4968 49.4998 -48.2601 26.9041 PRESSAVG: 361200 -29.1543 -19.5782 -147.314 -26.9341 29.3981 -64.9454 -80.2203 18.6185 75.368 GPRESSAVG: 361200 -28.4452 -21.0035 -143.823 -19.7152 31.9965 -62.0259 -84.5998 5.10877 72.7131 TIMING: 361200 CPU: 1094.38, 0.00291736/step Wall: 1094.38, 0.00291736/step, 0.11248 hours remaining, 207.015625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 361200 739.1413 2059.6812 1964.1387 114.1453 -206223.9392 17865.7400 124.4561 0.0000 34489.0787 -148867.5580 301.2017 -183356.6367 -148764.0621 300.0655 -11.6615 17.8642 556868.8712 25.2039 25.4215 PRESSURE: 361240 10.3311 -89.6225 -32.9687 28.5271 276.163 -17.281 44.3282 -8.42332 170.663 GPRESSURE: 361240 13.2462 -99.0396 72.6919 93.8017 317.387 47.6537 63.9553 -31.7526 227.139 PRESSAVG: 361240 71.2321 -12.5524 -61.5574 47.9426 67.9886 -40.4389 20.2083 -19.0341 -175.873 GPRESSAVG: 361240 74.5731 -17.4369 -60.7908 46.8431 66.2309 -45.5801 23.6003 -16.5887 -176.021 TIMING: 361240 CPU: 1094.5, 0.00291227/step Wall: 1094.5, 0.00291227/step, 0.112252 hours remaining, 207.015625 MB of memory in use. ENERGY: 361240 711.6548 2075.2884 1969.7326 121.3686 -206403.4339 18069.7053 122.7226 0.0000 34470.6046 -148862.3571 301.0404 -183332.9617 -148769.7389 300.0936 152.3856 185.9240 556137.3065 -12.2175 -11.7390 PRESSURE: 361280 181.069 67.1069 -48.0752 190.09 19.8828 175.977 50.1703 144.032 -235.173 GPRESSURE: 361280 280.94 63.8573 -76.6392 189.323 60.8039 137.457 136.343 235.933 -277.755 PRESSAVG: 361280 70.4589 -54.2773 -84.7404 85.6799 157.628 139.194 9.62273 126.689 -122.641 GPRESSAVG: 361280 68.2159 -52.1906 -87.7179 76.9754 154.337 144.226 19.9843 128.309 -116.831 TIMING: 361280 CPU: 1094.61, 0.00292159/step Wall: 1094.61, 0.00292159/step, 0.112578 hours remaining, 207.015625 MB of memory in use. ENERGY: 361280 749.9942 2072.4202 1991.3998 119.7689 -205994.4336 17767.7877 126.0161 0.0000 34283.6109 -148883.4359 299.4073 -183167.0468 -148785.4580 299.8571 -11.4073 21.3294 556386.3155 35.1485 35.2405 PRESSURE: 361320 171.624 -146.597 -34.891 -74.27 -77.0272 -86.5375 70.9292 -147.883 -296.733 GPRESSURE: 361320 169.056 -90.7524 -78.6731 -78.4242 -79.987 -97.7039 19.8739 -204.174 -185.802 PRESSAVG: 361320 69.2749 -61.1738 4.76672 37.584 47.6589 127.927 105.571 70.2574 -163.459 GPRESSAVG: 361320 71.2933 -61.9311 5.87051 48.1955 52.0879 122.724 100.673 58.124 -169.677 TIMING: 361320 CPU: 1094.73, 0.00291009/step Wall: 1094.73, 0.00291008/step, 0.112103 hours remaining, 207.015625 MB of memory in use. ENERGY: 361320 712.1355 2063.0828 1984.6221 115.8912 -205910.1721 17741.7930 114.4608 0.0000 34277.6203 -148900.5664 299.3550 -183178.1867 -148800.5505 299.7388 -67.3787 -32.2444 557164.0853 -15.5083 -15.4320 PRESSURE: 361360 -152.297 22.1955 -153.597 109.456 -289.264 -139.545 -47.3144 -185.329 148.936 GPRESSURE: 361360 -87.3803 -24.3456 -220.833 158.147 -304.935 -245.86 72.0521 -125.008 194.174 PRESSAVG: 361360 83.6037 24.024 -153.917 92.3651 -117.078 -75.5482 -57.9653 -135.021 79.7667 GPRESSAVG: 361360 84.357 38.9584 -156.927 83.7918 -118.827 -74.8564 -48.586 -126.659 80.6749 TIMING: 361360 CPU: 1094.85, 0.00292735/step Wall: 1094.85, 0.00292735/step, 0.112735 hours remaining, 207.015625 MB of memory in use. ENERGY: 361360 726.4232 2041.9136 1988.1112 115.7307 -205872.6959 17671.9616 115.6302 0.0000 34225.9175 -148987.0079 298.9034 -183212.9254 -148900.7668 299.2696 -97.5417 -66.0471 557016.7877 15.4309 15.4017 PRESSURE: 361400 -289.367 17.817 4.59736 160.109 -107.963 -0.506896 114.798 -32.9378 50.7565 GPRESSURE: 361400 -278.206 2.94073 15.1643 180.411 -53.8899 -82.9423 72.8646 -18.7563 86.6643 PRESSAVG: 361400 -71.9446 -148.323 -169.494 -29.1795 -226.034 30.4992 -43.0107 -12.304 169.38 GPRESSAVG: 361400 -80.2455 -158.666 -163.332 -26.8006 -219.757 37.7258 -47.6077 -5.2046 172.51 TIMING: 361400 CPU: 1094.96, 0.00290903/step Wall: 1094.96, 0.00290903/step, 0.111998 hours remaining, 207.054688 MB of memory in use. ENERGY: 361400 739.2970 2080.2189 1997.4466 122.8247 -205786.3711 17506.1213 134.2972 0.0000 34293.3100 -148912.8553 299.4920 -183206.1653 -148822.1195 299.3849 -115.5242 -81.8106 556738.1433 -42.8661 -42.4973 PRESSURE: 361440 134.48 -45.4101 -1.35875 82.225 -70.8522 -139.75 9.71961 -142.371 135.111 GPRESSURE: 361440 190.829 -54.5646 7.80154 95.7768 22.4121 -76.5739 17.8787 -141.898 89.3741 PRESSAVG: 361440 -78.9578 -35.2721 -19.5019 111.539 50.7006 -55.1964 18.9658 -82.7783 164.893 GPRESSAVG: 361440 -71.7754 -37.1292 -16.3598 109.775 43.862 -54.6327 16.3542 -89.3835 164.346 TIMING: 361440 CPU: 1095.08, 0.00291949/step Wall: 1095.08, 0.00291949/step, 0.112368 hours remaining, 207.054688 MB of memory in use. ENERGY: 361440 732.9625 2049.4576 1979.4887 122.1571 -205826.3232 17681.7078 123.5650 0.0000 34220.9182 -148916.0664 298.8598 -183136.9846 -148825.1907 299.5431 66.2462 100.8717 556921.1681 45.5453 45.4775 PRESSURE: 361480 50.4468 -2.46179 -13.0153 13.1601 88.051 77.8566 53.492 78.621 -58.7469 GPRESSURE: 361480 29.4582 -58.8029 -10.8863 71.9698 158.218 35.2928 44.9761 30.3277 -19.1996 PRESSAVG: 361480 -27.8783 -60.7562 -107.519 9.48709 1.62679 -25.6136 -54.6816 -9.40616 -30.5306 GPRESSAVG: 361480 -21.8373 -52.2082 -107.317 3.78106 0.405918 -34.2715 -56.5417 -9.69837 -35.7964 TIMING: 361480 CPU: 1095.2, 0.00291832/step Wall: 1095.2, 0.00291832/step, 0.11229 hours remaining, 207.054688 MB of memory in use. ENERGY: 361480 736.1870 2080.3082 1972.4003 124.3980 -206057.8315 17747.7556 117.2682 0.0000 34417.2876 -148862.2267 300.5747 -183279.5143 -148761.7593 299.8283 26.5836 56.1587 557341.7370 -18.9274 -19.0759 PRESSURE: 361520 -274.117 14.9856 37.238 -35.0085 -47.3079 77.2928 90.7948 81.8663 -17.6143 GPRESSURE: 361520 -190.979 -35.1004 -15.3102 -25.2035 -91.1857 150.048 53.0697 108.076 48.3636 PRESSAVG: 361520 4.15683 55.1752 25.2446 29.0482 43.1417 -45.7286 69.9227 -42.939 -14.3269 GPRESSAVG: 361520 -5.10321 49.0938 12.5018 35.9767 48.5157 -42.5869 74.9324 -40.7748 -11.2703 TIMING: 361520 CPU: 1095.31, 0.00293447/step Wall: 1095.31, 0.00293447/step, 0.112879 hours remaining, 207.054688 MB of memory in use. ENERGY: 361520 714.3424 2062.5438 2000.6417 117.4237 -205689.2449 17535.0805 106.4330 0.0000 34210.1448 -148942.6351 298.7657 -183152.7799 -148849.9649 299.6292 -113.0131 -77.9336 557317.9714 10.9905 10.7141 PRESSURE: 361560 -178.942 52.4992 5.64268 56.6467 -166.592 19.5081 50.3725 31.6045 -559.209 GPRESSURE: 361560 -175.049 55.4463 65.8495 89.6518 -116.804 15.4301 34.089 -41.4687 -521.26 PRESSAVG: 361560 52.5276 -45.8142 6.2769 -70.9611 -76.4572 -6.7485 73.1991 15.2259 15.4731 GPRESSAVG: 361560 55.6185 -53.7657 19.335 -63.3835 -76.1008 -7.62331 63.2051 16.828 12.4691 TIMING: 361560 CPU: 1095.43, 0.00292472/step Wall: 1095.43, 0.00292472/step, 0.112472 hours remaining, 207.054688 MB of memory in use. ENERGY: 361560 736.4013 2058.5100 1961.6184 110.0935 -205638.9840 17421.0250 118.2605 0.0000 34314.7436 -148918.3318 299.6792 -183233.0754 -148819.8059 299.6105 -301.5811 -271.0374 558127.4230 -2.8188 -2.6711 PRESSURE: 361600 -210.003 -25.4021 313.752 -6.18039 -140.431 129.326 366.458 99.1511 -158.333 GPRESSURE: 361600 -133.459 -29.5918 268.692 -10.608 -121.062 123.357 368.109 59.1957 -160.242 PRESSAVG: 361600 -32.818 2.75875 170.86 14.6192 23.3773 111.468 223.54 89.1754 -160.191 GPRESSAVG: 361600 -40.3471 6.27087 161.737 6.49242 27.5579 113.853 233.6 89.26 -156.171 TIMING: 361600 CPU: 1095.55, 0.00294059/step Wall: 1095.55, 0.00294059/step, 0.113049 hours remaining, 207.054688 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: 361600 746.2358 2037.8075 1973.9597 117.5840 -206045.4339 17739.9801 123.5880 0.0000 34451.9016 -148854.3772 300.8770 -183306.2788 -148747.7556 300.0562 -169.5892 -138.2541 557134.4964 -56.5440 -56.3201 PRESSURE: 361640 111.25 -11.5415 26.2744 28.1538 32.5742 -211.95 100.41 -188.525 84.2381 GPRESSURE: 361640 140.784 -26.2846 60.8844 50.9636 62.3095 -178.737 160.829 -127.908 124.473 PRESSAVG: 361640 76.1188 -17.7046 189.355 12.6673 -94.069 51.436 244.743 30.4804 -14.4583 GPRESSAVG: 361640 84.6315 -19.2295 199.076 14.3814 -99.6524 56.3272 238.982 29.7681 -15.5128 TIMING: 361640 CPU: 1095.66, 0.00289218/step Wall: 1095.66, 0.00289218/step, 0.111156 hours remaining, 207.054688 MB of memory in use. ENERGY: 361640 750.4707 2085.4065 1975.5296 116.5119 -206115.4814 18024.5920 107.6408 0.0000 34256.0071 -148799.3229 299.1662 -183055.3300 -148702.0425 301.0353 76.0207 109.1887 556693.0913 -10.8028 -10.1779 PRESSURE: 361680 247.627 -28.9033 -186.199 -1.44714 61.3359 102.371 -126.617 -6.64884 -212.04 GPRESSURE: 361680 173.291 -27.5903 -154.486 -20.8773 171.854 157.488 -104.036 -55.6631 -153.733 PRESSAVG: 361680 91.5489 16.6975 6.04402 56.0568 85.8975 -38.3467 77.441 -55.803 -10.2514 GPRESSAVG: 361680 87.0169 15.735 3.20626 62.4675 82.3926 -48.4511 75.4873 -48.7141 -2.78357 TIMING: 361680 CPU: 1095.78, 0.00292902/step Wall: 1095.78, 0.00292902/step, 0.112539 hours remaining, 207.054688 MB of memory in use. ENERGY: 361680 725.7317 2039.7206 1973.5891 118.2003 -206217.4798 18146.7096 106.9663 0.0000 34295.5307 -148811.0315 299.5114 -183106.5623 -148717.2222 299.9852 32.3078 63.8038 556530.0555 55.7317 55.5420 PRESSURE: 361720 153.805 -71.1122 -137.996 -73.3799 170.695 32.7533 -79.1132 -53.0728 229.521 GPRESSURE: 361720 219.762 20.8748 -95.0183 -123.412 212.542 45.5485 1.49741 4.20967 216.408 PRESSAVG: 361720 215.116 24.8584 -100.075 27.6528 -0.954183 99.4188 -34.5585 1.45042 -19.5658 GPRESSAVG: 361720 221.659 23.2082 -102.627 19.3465 0.684195 110.115 -36.219 -5.21659 -27.6984 TIMING: 361720 CPU: 1095.9, 0.00291278/step Wall: 1095.9, 0.00291278/step, 0.111883 hours remaining, 207.054688 MB of memory in use. ENERGY: 361720 735.6413 2069.5859 1986.1813 109.5696 -206135.3295 18057.5370 124.3811 0.0000 34222.5536 -148829.8797 298.8741 -183052.4333 -148729.8492 299.6614 184.6739 216.2372 556636.5536 64.8652 64.8815 PRESSURE: 361760 -4.7766 103.712 -103.886 91.9164 -29.7338 -165.388 -90.2953 -268.807 196.996 GPRESSURE: 361760 78.255 132.86 -144.467 73.354 7.68481 -123.925 -31.244 -375.545 180.024 PRESSAVG: 361760 3.10412 23.3519 -39.1469 18.203 -67.9091 -27.7919 1.12761 -118.416 -51.9261 GPRESSAVG: 361760 1.29544 22.2382 -51.6846 21.8771 -69.2025 -29.2756 13.4971 -129.804 -48.0519 TIMING: 361760 CPU: 1096.01, 0.00287127/step Wall: 1096.01, 0.00287127/step, 0.110257 hours remaining, 207.054688 MB of memory in use. ENERGY: 361760 721.9585 2026.4951 2003.9433 111.2828 -206096.9358 17767.7519 119.3595 0.0000 34521.7788 -148824.3658 301.4873 -183346.1446 -148722.4407 299.6540 54.1618 88.6547 556600.4964 -38.9104 -38.6530 PRESSURE: 361800 -28.538 -94.7948 147.697 -86.9318 -164.319 256.241 118.779 81.3991 325.226 GPRESSURE: 361800 43.854 -102.442 157.03 -91.6771 -124.392 179.653 151.676 147.936 308.501 PRESSAVG: 361800 53.3173 29.7232 -62.5381 20.4733 22.3604 53.468 -73.2087 -92.204 -16.5579 GPRESSAVG: 361800 51.7359 29.6204 -48.5588 19.4409 26.0965 43.9703 -81.9522 -83.9785 -16.3231 TIMING: 361800 CPU: 1096.13, 0.00291606/step Wall: 1096.13, 0.00291606/step, 0.111944 hours remaining, 207.054688 MB of memory in use. ENERGY: 361800 755.6012 2029.1775 1970.6443 109.0210 -206184.0614 18034.3292 116.9202 0.0000 34310.8261 -148857.5418 299.6450 -183168.3679 -148761.9945 299.9404 44.1230 75.9876 556488.0697 19.7066 20.5031 PRESSURE: 361840 -31.9237 -121.808 -205.032 -83.4706 -280.645 -8.19619 -221.608 -136.341 -54.5491 GPRESSURE: 361840 14.2394 -111.001 -260.554 8.56814 -266.407 -141.611 -267.289 -94.4252 -14.9685 PRESSAVG: 361840 -4.81665 -49.4986 -6.31489 -16.883 -165.389 83.6434 -24.1418 -73.0689 231.784 GPRESSAVG: 361840 -9.99901 -41.7855 -18.1987 -17.9369 -168.087 85.2888 -16.1315 -67.1915 238.853 TIMING: 361840 CPU: 1096.25, 0.00295273/step Wall: 1096.25, 0.00295273/step, 0.113319 hours remaining, 207.054688 MB of memory in use. ENERGY: 361840 727.1634 2075.7112 1987.3934 110.6132 -205776.6582 17600.8393 125.7652 0.0000 34287.0134 -148862.1592 299.4370 -183149.1725 -148761.0308 300.3649 -122.3725 -89.0453 556656.5856 20.5260 20.2555 PRESSURE: 361880 296.151 0.478879 -189.982 47.7527 -63.3493 28.5399 -170.34 -102.13 503.082 GPRESSURE: 361880 303.191 64.8272 -69.9492 -18.335 -35.3998 40.8352 -240.364 -89.4099 568.438 PRESSAVG: 361880 67.2842 -68.074 -116.131 -23.2024 -225.963 42.7478 -118.514 -81.9619 120.291 GPRESSAVG: 361880 76.162 -71.9464 -114.054 -16.8306 -222.226 39.0592 -122.308 -90.8931 109.315 TIMING: 361880 CPU: 1096.37, 0.0029781/step Wall: 1096.37, 0.0029781/step, 0.11426 hours remaining, 207.054688 MB of memory in use. ENERGY: 361880 689.2374 2072.9559 2001.1856 105.1373 -206477.6181 18152.9989 114.3189 0.0000 34465.4631 -148876.3210 300.9955 -183341.7841 -148782.1852 299.7526 245.2945 278.7431 555595.7331 -12.7959 -12.2497 PRESSURE: 361920 -62.0178 -28.0636 -250.365 41.5796 -86.3599 62.4995 -218.525 -80.67 -154.377 GPRESSURE: 361920 -69.9826 -24.7344 -343.888 -9.51068 -18.6721 3.77392 -173.552 -44.778 -116.601 PRESSAVG: 361920 66.064 -98.768 -192.317 -32.6863 -198.736 -17.0205 -155.575 -156.519 150.112 GPRESSAVG: 361920 62.5114 -96.1523 -189.645 -44.2347 -201.524 -11.7543 -162.974 -143.554 156.38 TIMING: 361920 CPU: 1096.48, 0.00294501/step Wall: 1096.48, 0.00294501/step, 0.112958 hours remaining, 207.054688 MB of memory in use. ENERGY: 361920 763.1465 2060.6057 1990.9561 103.8006 -206078.2291 17972.0520 120.6815 0.0000 34201.2791 -148865.7077 298.6883 -183066.9868 -148768.8208 299.4027 -100.9183 -68.4185 556924.4673 5.8134 5.7891 PRESSURE: 361960 143.737 134.964 -98.8379 138.704 -10.7394 17.8267 -112.169 -85.5585 -435.847 GPRESSURE: 361960 149.627 171.357 -69.9559 56.7114 5.83999 82.1689 -148.288 -180.952 -366.212 PRESSAVG: 361960 114.738 -4.00257 -148.221 28.0039 -39.6377 113.62 -140.801 -20.5695 -82.923 GPRESSAVG: 361960 115.948 0.495494 -140.107 25.6207 -41.2106 112.219 -134.39 -26.8795 -83.8944 TIMING: 361960 CPU: 1096.6, 0.0029404/step Wall: 1096.6, 0.0029404/step, 0.112748 hours remaining, 207.054688 MB of memory in use. ENERGY: 361960 713.8782 2003.3216 1990.1457 121.5666 -206000.1906 17726.4050 120.2715 0.0000 34452.6666 -148871.9354 300.8837 -183324.6020 -148777.2870 299.2105 -100.9498 -70.2483 557062.0053 -2.6075 -3.0522 PRESSURE: 362000 -4.9531 13.4611 -4.55863 -2.64533 -204.648 -63.8632 -93.1269 14.7542 181.097 GPRESSURE: 362000 -8.85096 7.04927 82.3969 -16.0661 -133.106 -182.629 -48.7655 76.7546 215.593 PRESSAVG: 362000 17.3022 58.8716 -61.3676 51.2394 -106.585 -58.4288 -116.129 -70.233 42.2145 GPRESSAVG: 362000 12.5517 47.0715 -62.993 63.568 -98.5951 -47.6767 -124.27 -78.0306 38.5545 TIMING: 362000 CPU: 1096.72, 0.00292806/step Wall: 1096.72, 0.00292806/step, 0.112242 hours remaining, 207.054688 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: 362000 751.2520 2014.4754 2026.6231 106.1103 -205881.2026 17861.6850 120.1401 0.0000 34159.1244 -148841.7923 298.3201 -183000.9167 -148744.6645 298.5611 -9.5014 24.5452 556331.4403 -15.6895 -15.8296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 362000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 362000 WRITING COORDINATES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 362000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 362040 148.02 -149.148 -87.3143 -141.411 -382.454 -65.4232 -101.172 94.6976 -144.308 GPRESSURE: 362040 141.803 -67.5925 -56.3854 -188.514 -302.01 -73.3954 -101.005 89.5824 -142.428 PRESSAVG: 362040 132.971 -87.72 58.0933 -90.6729 -83.8498 -83.6716 -14.8364 47.5276 -4.97849 GPRESSAVG: 362040 140.417 -79.461 55.7129 -98.2877 -91.2469 -83.8466 -11.4078 49.116 -5.12518 TIMING: 362040 CPU: 1096.86, 0.00342132/step Wall: 1096.86, 0.00342132/step, 0.131113 hours remaining, 207.054688 MB of memory in use. ENERGY: 362040 756.5064 2050.1315 1968.5976 116.5058 -205696.3111 17708.6657 117.6390 0.0000 34100.3175 -148877.9476 297.8066 -182978.2650 -148776.5724 298.4762 -126.2475 -100.8782 557375.7441 14.7143 14.6816 PRESSURE: 362080 20.3647 60.9957 234.207 38.6917 -53.2842 -93.0629 279.86 69.7486 -158.977 GPRESSURE: 362080 -10.8467 77.8019 180.454 -20.5768 -1.15146 -146.82 266.101 65.6651 -69.2551 PRESSAVG: 362080 52.4545 -18.7983 4.75444 -31.3836 -1.09007 -128.312 26.3234 27.3713 53.7301 GPRESSAVG: 362080 49.9229 -24.4098 6.70415 -25.8495 0.405584 -135.452 25.2945 35.0149 55.5526 TIMING: 362080 CPU: 1096.97, 0.00294476/step Wall: 1096.97, 0.00294476/step, 0.112817 hours remaining, 207.054688 MB of memory in use. ENERGY: 362080 691.7355 2029.8966 1970.9952 105.7011 -206104.6828 17658.6141 116.0283 0.0000 34630.3687 -148901.3433 302.4356 -183531.7120 -148801.3636 299.4664 -63.9655 -27.0844 557002.6665 35.0315 35.2937 PRESSURE: 362120 -274.733 -6.7501 2.73736 11.2457 -289.349 -140.186 123.237 -9.51409 -305.48 GPRESSURE: 362120 -246.935 95.4687 -8.54358 -8.31286 -259.515 -134.381 57.6128 68.719 -269.872 PRESSAVG: 362120 -32.7383 -7.63795 -39.8984 -9.28894 -27.6305 -183.924 62.8343 -15.2958 -22.9389 GPRESSAVG: 362120 -35.2446 -4.74751 -53.6657 -9.13337 -25.4065 -176.336 82.7546 -20.3037 -22.9263 TIMING: 362120 CPU: 1097.09, 0.00290364/step Wall: 1097.09, 0.00290365/step, 0.11121 hours remaining, 207.054688 MB of memory in use. ENERGY: 362120 772.0366 2041.4767 1972.3952 119.5153 -205542.6841 17577.3168 122.3408 0.0000 34130.1210 -148807.4818 298.0668 -182937.6028 -148720.0499 300.5308 -289.8541 -258.7741 557408.5821 -27.7692 -27.8592 PRESSURE: 362160 -178.037 -185.54 -128.522 -142.371 118.177 73.7282 -111.613 125.595 144.805 GPRESSURE: 362160 -144.116 -162.426 -94.3254 -232.56 136.432 130.117 -128.13 148.482 182.62 PRESSAVG: 362160 -26.5277 80.9913 -12.6765 111.842 102.787 3.35542 62.1804 83.5856 -106.537 GPRESSAVG: 362160 -27.7737 83.1192 -4.33558 107.881 103.483 -2.34976 48.1494 82.7509 -106.786 TIMING: 362160 CPU: 1097.21, 0.00293744/step Wall: 1097.21, 0.00293744/step, 0.112471 hours remaining, 207.066406 MB of memory in use. ENERGY: 362160 701.9259 2135.3956 1976.4451 111.6756 -205904.4838 17851.2913 126.7652 0.0000 34223.9275 -148777.0578 298.8861 -183000.9853 -148685.8348 300.2915 28.3152 58.3122 556010.5285 -10.0927 -10.3591 PRESSURE: 362200 52.3682 -179.898 72.476 -156.733 -394.53 77.6281 -40.2298 -16.7969 -27.1978 GPRESSURE: 362200 75.9211 -224.355 65.8546 -41.2458 -312.447 89.9888 -50.338 51.8074 -42.9504 PRESSAVG: 362200 81.8948 -77.0476 43.2959 -46.9023 -37.5469 125.654 -16.3857 112.81 -108.298 GPRESSAVG: 362200 85.2889 -81.1857 53.9412 -46.6718 -38.535 130.838 -27.7056 107.844 -110.123 TIMING: 362200 CPU: 1097.32, 0.00293366/step Wall: 1097.32, 0.00293366/step, 0.112294 hours remaining, 207.066406 MB of memory in use. ENERGY: 362200 738.6402 2098.5871 1971.6700 124.8313 -206023.5114 17812.4502 129.2015 0.0000 34343.0031 -148805.1280 299.9260 -183148.1311 -148706.0659 300.2821 -123.1198 -93.1586 556815.9101 -21.3167 -21.1229 PRESSURE: 362240 153.402 40.4234 168.093 127.168 93.5418 115.285 -17.8703 -22.6626 35.6184 GPRESSURE: 362240 227.905 61.4652 229.289 178.278 124.634 109.755 -33.6347 -56.6256 34.3729 PRESSAVG: 362240 -4.26776 27.3174 129.178 89.6737 48.6577 88.3135 -33.927 -37.4588 -50.1786 GPRESSAVG: 362240 -0.256558 27.5398 113.605 87.2278 44.0352 86.4603 -21.6561 -38.3845 -50.2583 TIMING: 362240 CPU: 1097.44, 0.00291793/step Wall: 1097.44, 0.00291793/step, 0.11166 hours remaining, 207.066406 MB of memory in use. ENERGY: 362240 747.7970 2067.3297 1994.9150 109.7164 -205746.5911 17701.3869 120.1721 0.0000 34284.4806 -148720.7934 299.4149 -183005.2740 -148631.0005 300.4403 94.1875 128.9705 556359.0922 -1.9295 -2.1599 PRESSURE: 362280 -155.497 -93.0974 246.155 15.0863 162.464 115.389 165.848 -3.39498 272.76 GPRESSURE: 362280 -20.6018 -103.467 127.99 -42.4254 255.714 102.666 243.522 18.372 141.633 PRESSAVG: 362280 22.4036 -56.2411 241.731 42.3556 63.0745 62.5304 98.2346 -71.274 -98.5149 GPRESSAVG: 362280 19.7997 -59.4319 240.093 43.774 68.4411 68.0534 89.9922 -68.8532 -100.484 TIMING: 362280 CPU: 1097.56, 0.00290452/step Wall: 1097.56, 0.00290452/step, 0.111114 hours remaining, 207.066406 MB of memory in use. ENERGY: 362280 707.9668 2049.9344 1989.9021 109.5989 -205613.7713 17623.8869 110.3324 0.0000 34289.2784 -148732.8714 299.4568 -183022.1498 -148635.0273 298.8777 93.2422 125.5817 556644.9248 -4.3456 -4.0811 PRESSURE: 362320 15.3898 -92.9748 48.146 -73.4821 32.1518 413.041 127.703 328.071 248.478 GPRESSURE: 362320 68.5161 -71.564 115.696 -26.3236 45.8354 432.57 72.343 304.489 275.708 PRESSAVG: 362320 -67.2092 -72.1855 76.7695 -4.9852 91.5842 162.142 82.9236 58.0874 1.28872 GPRESSAVG: 362320 -68.5192 -68.8123 92.2668 -2.12265 84.8072 149.94 84.4374 73.0906 9.53729 TIMING: 362320 CPU: 1097.68, 0.00295649/step Wall: 1097.68, 0.00295649/step, 0.113069 hours remaining, 207.066406 MB of memory in use. ENERGY: 362320 725.0279 2033.0123 1990.2469 105.5084 -205936.1410 17742.8886 120.6803 0.0000 34426.4716 -148792.3050 300.6549 -183218.7766 -148699.1329 300.0481 98.6732 130.0197 556991.1390 8.5546 8.6084 PRESSURE: 362360 -313.966 98.5136 -132.174 59.6342 -66.6155 -146.848 41.0476 -109.632 177.742 GPRESSURE: 362360 -285.935 117.15 -149.709 39.8101 -32.6425 -284.292 106.925 -60.0473 212.211 PRESSAVG: 362360 -53.3081 63.771 -38.9633 58.9412 -7.68835 20.2649 92.79 3.49754 153.227 GPRESSAVG: 362360 -49.3887 67.377 -38.3429 48.1418 -6.46589 25.0845 90.4069 -8.03881 147.753 TIMING: 362360 CPU: 1097.79, 0.00293729/step Wall: 1097.79, 0.00293729/step, 0.112303 hours remaining, 207.066406 MB of memory in use. ENERGY: 362360 724.3258 1972.6510 2004.7992 112.3044 -205804.2635 17638.7810 129.3281 0.0000 34402.2798 -148819.7942 300.4437 -183222.0740 -148722.6256 300.7677 -67.6132 -35.4555 556296.8700 30.7434 30.6328 PRESSURE: 362400 -214.018 -131.071 -223.379 -236.231 5.82742 -5.85732 -77.971 18.0273 195.414 GPRESSURE: 362400 -155.315 -95.6195 -225.152 -255.328 -4.89848 20.802 -89.2145 72.2476 237.225 PRESSAVG: 362400 -73.5216 104.756 -226.712 21.5504 -62.5549 -62.5224 -58.5278 -25.5043 321.679 GPRESSAVG: 362400 -76.0227 98.2762 -228.034 28.6766 -61.6505 -56.556 -59.2801 -25.3523 324.237 TIMING: 362400 CPU: 1097.91, 0.00293792/step Wall: 1097.91, 0.00293792/step, 0.112294 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 362400 720.2464 2031.5372 1986.6611 99.1937 -206191.0721 17961.3066 126.1333 0.0000 34407.9659 -148858.0277 300.4933 -183265.9936 -148762.0295 299.4128 -4.2591 25.6705 556472.3246 61.8677 62.1881 PRESSURE: 362440 -53.5676 207.443 -80.8302 155.071 130.327 29.2744 -34.2758 -36.9746 6.04264 GPRESSURE: 362440 -20.6568 189.583 -87.676 93.5438 147.326 70.9654 29.4249 -48.3585 54.2547 PRESSAVG: 362440 -104.77 -7.63495 -131.931 -91.6201 5.61792 104.13 -22.1504 78.965 95.8726 GPRESSAVG: 362440 -103.003 -1.28055 -129.193 -82.0997 7.79864 98.928 -26.5418 82.8025 91.7341 TIMING: 362440 CPU: 1098.03, 0.00293304/step Wall: 1098.03, 0.00293304/step, 0.112075 hours remaining, 207.066406 MB of memory in use. ENERGY: 362440 701.8305 1971.2263 2004.0163 107.8555 -205965.5604 18004.8032 118.9940 0.0000 34247.9825 -148808.8522 299.0961 -183056.8346 -148709.1927 300.0033 27.6007 60.3081 556699.9121 -1.0933 -1.1568 PRESSURE: 362480 206.697 42.8126 -36.0062 98.0686 -156.718 47.4022 -161.76 11.5054 43.6727 GPRESSURE: 362480 180.886 59.3678 -42.261 53.1967 -145.021 139.226 -54.6587 -13.407 144.108 PRESSAVG: 362480 -80.0602 43.6161 -6.95512 42.7081 52.0261 100.898 -67.5226 45.7563 52.7716 GPRESSAVG: 362480 -82.883 40.7201 -20.4665 29.419 54.2562 96.8986 -56.868 44.9421 53.9277 TIMING: 362480 CPU: 1098.14, 0.00289499/step Wall: 1098.14, 0.00289499/step, 0.110589 hours remaining, 207.066406 MB of memory in use. ENERGY: 362480 718.3050 2058.7189 1981.2944 113.8781 -206157.6356 17974.0582 112.9901 0.0000 34398.6480 -148799.7429 300.4119 -183198.3909 -148708.1244 300.5010 31.2171 59.9908 557281.6977 8.2458 8.4336 PRESSURE: 362520 -83.7729 87.169 238.678 163.559 290.848 -26.6245 146.637 -54.5295 -212.944 GPRESSURE: 362520 -65.6028 52.2526 181.818 199.255 338.481 -33.8882 108.386 30.981 -182.146 PRESSAVG: 362520 -52.8018 15.8271 105.565 90.4602 -32.6958 104.546 -16.153 67.1569 46.9727 GPRESSAVG: 362520 -50.8911 20.5916 119.506 87.3376 -28.1886 108.627 -22.0143 68.2068 41.3239 TIMING: 362520 CPU: 1098.26, 0.00292862/step Wall: 1098.26, 0.00292862/step, 0.111841 hours remaining, 207.066406 MB of memory in use. ENERGY: 362520 723.6867 2043.4859 1982.2557 111.5798 -205937.6447 17846.3668 102.6429 0.0000 34329.5051 -148798.1218 299.8081 -183127.6270 -148701.0007 301.0981 -1.9563 30.2441 556788.5855 -12.8416 -12.5853 PRESSURE: 362560 144.05 -171.126 -115.521 -114.419 172.967 42.2132 -164.161 53.4422 155.373 GPRESSURE: 362560 167.121 -290.207 -158.293 22.9182 182.667 69.5339 -157.16 74.7901 231.873 PRESSAVG: 362560 -52.5468 68.7983 -0.496274 131.631 43.1254 14.8554 -69.1797 6.25511 81.7597 GPRESSAVG: 362560 -48.8646 62.1723 -1.6337 137.696 36.1213 16.3908 -70.4831 6.21168 85.3829 TIMING: 362560 CPU: 1098.38, 0.00293208/step Wall: 1098.38, 0.00293208/step, 0.11194 hours remaining, 207.066406 MB of memory in use. ENERGY: 362560 720.0747 2043.7552 1969.3794 110.5499 -206201.4773 18109.9620 108.9105 0.0000 34271.5785 -148867.2671 299.3022 -183138.8456 -148768.2368 299.9503 157.4635 193.8870 556856.6949 24.1128 24.2132 PRESSURE: 362600 -142.835 224.373 106.735 243.391 -15.7699 92.8781 26.2015 57.4692 -253.28 GPRESSURE: 362600 -133.574 255.033 9.78449 176.249 4.76713 72.0088 56.5883 130.512 -181.769 PRESSAVG: 362600 29.6144 18.9556 -54.21 51.4249 48.6817 8.49674 -122.686 9.80266 -23.2068 GPRESSAVG: 362600 20.5412 26.5074 -53.7285 49.3753 53.5725 4.87513 -116.684 10.7456 -18.9456 TIMING: 362600 CPU: 1098.49, 0.00291629/step Wall: 1098.49, 0.00291629/step, 0.111305 hours remaining, 207.066406 MB of memory in use. ENERGY: 362600 721.3286 2046.2464 1987.5413 95.4405 -205845.6176 17672.1855 113.3282 0.0000 34312.2350 -148897.3120 299.6573 -183209.5470 -148791.2567 299.3020 -137.2951 -103.5252 557359.6800 18.3631 18.3894 PRESSURE: 362640 -350.754 133.198 153.451 124.479 -378.024 41.7658 140.726 88.6828 -394.665 GPRESSURE: 362640 -338.594 119.069 144.114 23.6462 -348.121 13.3713 99.9888 98.0377 -337.922 PRESSAVG: 362640 64.6092 17.7624 113.886 31.6912 -80.1427 131.796 75.0737 129.57 -70.1646 GPRESSAVG: 362640 69.2652 15.3956 109.072 31.4196 -81.9491 138.212 61.5093 122.821 -71.753 TIMING: 362640 CPU: 1098.61, 0.00291195/step Wall: 1098.61, 0.00291196/step, 0.111107 hours remaining, 207.066406 MB of memory in use. ENERGY: 362640 737.5212 2077.6793 1997.1087 115.0459 -205312.4049 17215.8374 113.6263 0.0000 34121.8118 -148933.7743 297.9943 -183055.5860 -148841.1513 299.0464 -374.4811 -341.5457 558157.9000 -28.5660 -28.1456 PRESSURE: 362680 119.296 20.6302 -5.82333 -7.50625 39.0692 -21.2826 3.88165 -14.1743 -14.0726 GPRESSURE: 362680 180.633 107.947 -2.90675 -46.553 62.1324 -99.0593 1.5581 14.2912 -12.2349 PRESSAVG: 362680 -89.9105 32.3862 -80.9291 0.23288 48.9975 19.468 -92.015 56.3264 -42.1992 GPRESSAVG: 362680 -91.1939 31.7986 -76.5172 -7.98899 45.6242 5.93465 -75.1544 66.5078 -37.5237 TIMING: 362680 CPU: 1098.73, 0.0029152/step Wall: 1098.73, 0.0029152/step, 0.111199 hours remaining, 207.066406 MB of memory in use. ENERGY: 362680 707.3106 2023.8343 1966.1941 104.6587 -205846.0560 17792.6859 111.9687 0.0000 34166.7866 -148972.6171 298.3870 -183139.4037 -148869.9192 299.3262 48.0974 76.8434 556550.1821 -27.7041 -27.6978 PRESSURE: 362720 -128.742 -59.1051 149.605 -46.796 134.073 84.7339 241.196 58.7173 -61.8375 GPRESSURE: 362720 -107.066 -140.25 83.0763 15.6066 148.339 115.266 164.34 77.0741 -15.1089 PRESSAVG: 362720 81.8409 77.3392 136.711 75.3382 14.3276 112.606 180.139 97.4022 -23.5479 GPRESSAVG: 362720 83.6467 76.0306 137.062 83.9912 14.1108 125.397 169.751 92.2624 -24.2072 TIMING: 362720 CPU: 1098.85, 0.0029446/step Wall: 1098.85, 0.0029446/step, 0.112288 hours remaining, 207.066406 MB of memory in use. ENERGY: 362720 731.0569 2053.4519 1988.1525 109.0694 -206151.5824 17927.5795 120.3405 0.0000 34334.9754 -148886.9563 299.8559 -183221.9317 -148793.7514 299.8924 -18.8354 8.7214 556470.7496 24.2069 24.5168 PRESSURE: 362760 -16.0416 23.4148 -104.086 85.4015 78.5036 119.716 -2.92292 178.151 93.0573 GPRESSURE: 362760 83.7602 63.0302 -102.906 -35.6958 55.5533 53.4487 -6.85198 147.587 122.79 PRESSAVG: 362760 -76.5882 -48.1785 -49.8981 -12.9384 64.0944 14.3468 65.0859 15.8502 58.4191 GPRESSAVG: 362760 -74.2619 -43.6963 -54.1369 -16.1505 66.8991 19.3235 63.3123 28.3046 52.4291 TIMING: 362760 CPU: 1098.96, 0.00290819/step Wall: 1098.96, 0.00290819/step, 0.110867 hours remaining, 207.066406 MB of memory in use. ENERGY: 362760 711.0688 2101.0388 1979.7349 125.3618 -205864.3384 17839.7244 109.3484 0.0000 34109.4033 -148888.6580 297.8859 -182998.0612 -148794.9965 299.8739 51.8398 87.3679 557246.3164 15.3085 15.0221 PRESSURE: 362800 -259.24 -39.9457 -2.2328 61.0719 -152.116 -75.2843 11.3977 73.8803 -181.939 GPRESSURE: 362800 -231.715 -77.6539 -25.1828 185.233 -170.661 -71.3353 70.9843 43.5447 -94.9592 PRESSAVG: 362800 -18.2627 -1.3663 36.4081 94.1007 -161.199 0.589549 95.2503 117.6 69.541 GPRESSAVG: 362800 -20.8573 -11.9862 36.1013 101.255 -158.352 3.58591 101.462 104.766 70.6319 TIMING: 362800 CPU: 1099.08, 0.00296892/step Wall: 1099.08, 0.00296892/step, 0.113149 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 362800 737.8124 2044.8650 1993.5027 119.0690 -205734.2228 17652.2752 110.4920 0.0000 34287.7953 -148788.4113 299.4438 -183076.2066 -148687.2603 298.9811 -197.7650 -165.7785 558282.0710 -36.6403 -36.1925 PRESSURE: 362840 49.1785 -184.228 149.596 -85.9942 53.1729 19.5369 115.489 185.28 48.9859 GPRESSURE: 362840 100.45 -302.155 97.1304 -90.7888 97.0366 120.353 59.4079 122.982 56.5047 PRESSAVG: 362840 -37.2028 -70.9732 88.0845 31.0607 -16.8796 -116.434 82.6401 56.3829 22.91 GPRESSAVG: 362840 -34.8741 -63.1321 83.436 21.5159 -19.7929 -132.845 84.0799 57.0312 24.432 TIMING: 362840 CPU: 1099.2, 0.00293403/step Wall: 1099.2, 0.00293403/step, 0.111787 hours remaining, 207.066406 MB of memory in use. ENERGY: 362840 710.0821 2094.0930 1985.9431 96.3759 -206139.5017 18027.2677 120.4914 0.0000 34295.8072 -148809.4412 299.5138 -183105.2484 -148713.6502 299.3753 50.4458 84.6639 557287.2005 -10.3908 -10.0783 PRESSURE: 362880 44.2308 223.649 7.18461 274.567 -74.3893 -169.432 -115.78 -107.717 8.56606 GPRESSURE: 362880 89.0045 201.364 82.1982 250.197 -42.3943 -185.105 -178.162 -60.252 41.0638 PRESSAVG: 362880 105.407 59.222 92.4828 132.615 -58.7257 -184.102 8.51308 -84.114 26.8777 GPRESSAVG: 362880 98.2529 52.4632 100.341 149.389 -49.0127 -184.035 13.1252 -86.4333 22.9388 TIMING: 362880 CPU: 1099.31, 0.0028933/step Wall: 1099.31, 0.0028933/step, 0.110203 hours remaining, 207.066406 MB of memory in use. ENERGY: 362880 742.2981 2108.6486 1975.8956 116.0542 -206252.1574 17965.3654 125.9037 0.0000 34296.5873 -148921.4046 299.5206 -183217.9919 -148828.2608 300.2773 -7.1975 29.2246 557147.9898 24.5198 24.0596 PRESSURE: 362920 -186.254 -32.255 -62.0383 -47.6729 -474.823 -69.07 -229.946 -101.772 -238.988 GPRESSURE: 362920 -139.117 12.7387 3.51871 -33.0966 -464.17 -20.7326 -229.493 -100.383 -193.733 PRESSAVG: 362920 22.7416 33.8175 14.811 49.7688 -12.0711 -6.19119 -128.048 -1.71242 -92.2864 GPRESSAVG: 362920 23.1338 41.5666 11.6952 42.4492 -18.5829 0.837302 -134.331 -3.31831 -86.7799 TIMING: 362920 CPU: 1099.43, 0.00289588/step Wall: 1099.43, 0.00289588/step, 0.110269 hours remaining, 207.066406 MB of memory in use. ENERGY: 362920 688.8419 2152.5038 1969.1655 115.6551 -205453.0962 17270.2886 124.4114 0.0000 34187.0970 -148945.1329 298.5644 -183132.2299 -148850.6217 300.4827 -300.0217 -265.6731 557601.2304 -27.2053 -27.4097 PRESSURE: 362960 54.3509 215.565 88.3669 162.529 40.4034 187.696 -90.8575 53.9851 -180.825 GPRESSURE: 362960 61.9854 293.498 106.366 184.08 59.2071 228.077 -25.2563 85.0866 -98.0886 PRESSAVG: 362960 -1.54157 158.477 -28.787 118.852 -59.2013 -24.0407 -201.25 -118.467 -20.2484 GPRESSAVG: 362960 3.51035 158.622 -28.3797 120.666 -65.6915 -30.5466 -198.416 -112.244 -19.412 TIMING: 362960 CPU: 1099.55, 0.00292444/step Wall: 1099.55, 0.00292444/step, 0.111324 hours remaining, 207.066406 MB of memory in use. ENERGY: 362960 702.6388 2073.7803 1967.3394 120.2350 -206008.2429 17699.0985 119.2148 0.0000 34464.4891 -148861.4470 300.9870 -183325.9361 -148764.0830 299.9753 -28.6903 7.7013 556202.4382 -26.9971 -27.1977 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 363000 WRITING COORDINATES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 363000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 363000 4.2004 83.9585 52.6208 45.1224 173.071 92.3144 -94.1134 -8.13468 -175.677 GPRESSURE: 363000 54.9995 96.5288 39.7412 46.006 159.749 71.896 51.5903 52.592 -108.42 PRESSAVG: 363000 44.2967 73.9539 47.5048 32.002 204.254 89.1051 -116.55 -13.9336 -89.0903 GPRESSAVG: 363000 42.2729 78.4338 43.6388 20.6404 211.448 85.9406 -110.363 -1.15551 -94.3565 TIMING: 363000 CPU: 1099.68, 0.00333428/step Wall: 1099.68, 0.00333428/step, 0.126888 hours remaining, 207.066406 MB of memory in use. ENERGY: 363000 704.7295 2066.7092 1986.0132 115.9954 -205799.3210 17679.1068 117.9159 0.0000 34381.6993 -148747.1517 300.2639 -183128.8510 -148647.4542 300.7255 0.5314 35.4428 556125.3921 53.1534 53.1214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 363000 PRESSURE: 363040 36.6011 97.5425 127.988 33.4644 14.1342 102.347 68.2415 -26.6787 -40.7383 GPRESSURE: 363040 88.5536 18.8943 145.901 6.346 29.7938 81.0086 48.5341 55.7703 0.905573 PRESSAVG: 363040 81.5582 -9.98538 32.5231 -65.366 18.3702 109.825 -81.7047 -9.16698 -34.8014 GPRESSAVG: 363040 85.685 -25.4792 34.8902 -58.4963 15.8098 122.67 -87.1694 -30.8724 -35.8395 TIMING: 363040 CPU: 1099.8, 0.00296413/step Wall: 1099.8, 0.00296413/step, 0.112769 hours remaining, 207.066406 MB of memory in use. ENERGY: 363040 722.0184 2100.6596 2026.5930 111.9642 -206093.9933 17907.2614 127.2721 0.0000 34429.3588 -148668.8658 300.6802 -183098.2246 -148572.6990 300.8254 3.3323 39.7510 555301.0567 21.7090 21.8851 PRESSURE: 363080 -186.741 -71.8905 45.841 -164.885 206.012 225.942 65.2871 125.097 -114.748 GPRESSURE: 363080 -152.358 -53.2651 26.1975 -196.28 290.498 285.052 98.4352 95.3395 -134.69 PRESSAVG: 363080 -66.1155 28.0839 78.5065 -46.7681 149.636 157.383 60.3544 43.9564 -123.132 GPRESSAVG: 363080 -74.4115 33.6343 69.4577 -43.4646 150.954 150.131 74.911 57.1234 -115.897 TIMING: 363080 CPU: 1099.91, 0.00291084/step Wall: 1099.91, 0.00291084/step, 0.110709 hours remaining, 207.066406 MB of memory in use. ENERGY: 363080 700.6614 2072.8089 1985.3685 113.7087 -205837.6416 17686.6357 128.9999 0.0000 34444.7939 -148704.6646 300.8150 -183149.4585 -148605.3586 300.6276 -31.8259 1.1501 556317.5390 -13.2038 -13.1182 PRESSURE: 363120 -74.4787 257.079 220.719 197.706 -150.474 130.313 240.516 79.5624 -101.021 GPRESSURE: 363120 11.6011 184.542 132.03 139.781 -101.195 136.447 198.929 106.73 -134.518 PRESSAVG: 363120 31.7519 99.8777 104.041 13.4394 -66.7596 159.058 139.766 77.6029 1.20655 GPRESSAVG: 363120 38.0033 107.872 116.129 3.84985 -69.7515 172.816 118.433 64.8016 -1.4582 TIMING: 363120 CPU: 1100.03, 0.00291933/step Wall: 1100.03, 0.00291933/step, 0.110999 hours remaining, 207.066406 MB of memory in use. ENERGY: 363120 745.3557 2067.0875 1974.0104 107.8938 -205858.5430 17732.7502 125.0979 0.0000 34408.9905 -148697.3571 300.5023 -183106.3476 -148605.3357 300.6429 -108.6578 -74.7040 557339.4654 -11.2671 -11.0688 PRESSURE: 363160 66.4153 214.089 157.935 178.46 132.367 -102.757 87.9003 -77.2417 -38.8071 GPRESSURE: 363160 107.868 147.423 92.6105 141.389 121.918 -205.9 25.3121 -38.4695 24.9184 PRESSAVG: 363160 -46.8729 96.7045 114.468 53.4997 3.16166 44.472 85.6618 34.763 -42.1826 GPRESSAVG: 363160 -49.5502 106.586 114.778 49.5656 1.87638 28.9187 86.3017 47.9667 -37.9173 TIMING: 363160 CPU: 1100.15, 0.0029212/step Wall: 1100.15, 0.0029212/step, 0.111038 hours remaining, 207.066406 MB of memory in use. ENERGY: 363160 689.8076 2124.4979 2003.1931 111.1349 -205867.2519 17802.6874 120.9636 0.0000 34394.8131 -148620.1544 300.3785 -183014.9675 -148528.0463 301.0109 53.3251 84.9016 557161.8358 -28.6313 -28.5304 PRESSURE: 363200 7.03241 113.672 125.508 73.7884 117.67 0.0133609 -2.62259 62.5703 34.467 GPRESSURE: 363200 59.5154 171.034 145.453 54.5093 142.208 84.8256 -91.1846 8.707 46.6095 PRESSAVG: 363200 28.7581 139.874 108.235 92.4938 -27.9353 -46.7143 9.48241 9.11924 160.545 GPRESSAVG: 363200 31.742 129.311 106.383 103.418 -28.4858 -38.4916 9.72087 4.94706 157.901 TIMING: 363200 CPU: 1100.26, 0.00291379/step Wall: 1100.26, 0.00291379/step, 0.110724 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 363200 736.3580 2117.4913 1964.3041 107.0905 -205807.9388 17796.9007 115.6719 0.0000 34315.7050 -148654.4173 299.6876 -182970.1224 -148553.7855 300.1781 53.0565 82.7776 556942.1114 53.7894 53.7191 PRESSURE: 363240 -383.017 -91.466 182.738 -73.8823 -293.085 -62.1711 -27.2265 -15.5224 -278.786 GPRESSURE: 363240 -337.468 -114.991 174.899 -71.4004 -217.066 -104.33 -57.115 51.6323 -293.698 PRESSAVG: 363240 -39.1037 -43.1784 76.5454 -46.8903 -113.884 122.43 -106.693 174.328 43.8223 GPRESSAVG: 363240 -44.0752 -46.3566 72.3666 -40.367 -111.398 123.454 -99.4833 168.913 46.651 TIMING: 363240 CPU: 1100.38, 0.00293352/step Wall: 1100.38, 0.00293352/step, 0.111441 hours remaining, 207.066406 MB of memory in use. ENERGY: 363240 784.6513 2076.7716 1984.3336 96.0146 -205320.7241 17272.7708 129.2874 0.0000 34361.1135 -148615.7813 300.0842 -182976.8948 -148523.6446 300.3180 -318.2957 -282.7437 557920.7377 -36.3886 -36.2740 PRESSURE: 363280 -68.9086 96.2319 -107.279 129.232 -315.437 -89.9402 -176.815 -0.58458 -70.788 GPRESSURE: 363280 -33.9888 171.623 -35.9774 97.1056 -263.304 -75.3527 -186.96 53.4163 -58.9165 PRESSAVG: 363280 -65.7723 -1.3415 152.334 28.3293 -8.8151 -30.6173 10.8739 41.8437 5.39572 GPRESSAVG: 363280 -64.7464 -1.85805 149.539 15.7422 -9.36581 -34.9842 17.5681 39.5694 4.39569 TIMING: 363280 CPU: 1100.5, 0.00296458/step Wall: 1100.5, 0.00296458/step, 0.112588 hours remaining, 207.066406 MB of memory in use. ENERGY: 363280 703.0397 2109.5177 1980.0697 107.8205 -205505.0737 17530.0537 137.4283 0.0000 34370.9506 -148566.1935 300.1701 -182937.1442 -148459.5959 300.5752 -151.7112 -118.7365 558103.0614 -23.0639 -23.2388 PRESSURE: 363320 -152.793 117.102 13.6667 103.934 -14.4149 5.25003 86.8917 198.538 -49.4481 GPRESSURE: 363320 -121.531 105.538 52.9207 42.5732 17.1669 95.7522 74.1881 132.032 -13.6936 PRESSAVG: 363320 -95.6839 76.0824 39.1869 99.8907 37.9865 49.1064 48.2868 182.135 70.2166 GPRESSAVG: 363320 -98.5793 80.7833 45.6008 96.7147 42.9013 49.253 45.5288 190.641 69.174 TIMING: 363320 CPU: 1100.62, 0.00301665/step Wall: 1100.62, 0.00301665/step, 0.114532 hours remaining, 207.066406 MB of memory in use. ENERGY: 363320 701.2653 2052.1832 1954.6581 124.0185 -205969.5563 17860.9404 127.5093 0.0000 34565.9181 -148583.0633 301.8728 -183148.9814 -148486.5642 300.8807 -72.2186 -39.3524 557854.9645 4.1731 4.4987 PRESSURE: 363360 -265.831 182.901 -67.2504 186.011 19.5868 -33.3724 81.8451 215.617 121.356 GPRESSURE: 363360 -144.525 217.132 -91.699 112.426 1.74676 -10.8652 81.9389 210.487 111.689 PRESSAVG: 363360 -87.3138 145.635 19.7356 128.586 94.185 -69.891 138.605 160.142 21.9566 GPRESSAVG: 363360 -85.7996 144.508 35.1323 135.642 89.9749 -71.123 131.525 162.768 25.2229 TIMING: 363360 CPU: 1100.74, 0.00293871/step Wall: 1100.74, 0.0029387/step, 0.11154 hours remaining, 207.066406 MB of memory in use. ENERGY: 363360 759.1409 2114.2245 2010.0545 107.8068 -205648.4059 17753.8980 129.5185 0.0000 34230.2700 -148543.4927 298.9415 -182773.7627 -148448.3552 300.1725 -41.6296 -10.3632 558283.9839 9.6093 9.7994 PRESSURE: 363400 -93.3214 114.907 -233.535 69.7791 -169.676 19.9082 -98.3426 6.76052 60.4017 GPRESSURE: 363400 -106.943 124.802 -272.864 87.8806 -101.412 -18.4445 -52.0593 91.6134 107.602 PRESSAVG: 363400 -7.43708 116.44 -152.782 103.034 -57.7338 -102.478 -9.61916 25.1662 151.208 GPRESSAVG: 363400 -7.77058 105.354 -164.842 114.325 -52.3804 -98.5097 -9.05936 26.7188 147.245 TIMING: 363400 CPU: 1100.86, 0.00295141/step Wall: 1100.86, 0.00295142/step, 0.11199 hours remaining, 207.066406 MB of memory in use. ENERGY: 363400 710.5474 2136.5592 1968.7442 114.0781 -205644.0947 17636.2762 131.9163 0.0000 34398.2399 -148547.7333 300.4084 -182945.9732 -148456.2179 300.2445 -67.5320 -33.5845 557966.0995 28.6790 29.0315 PRESSURE: 363440 -148.817 175.462 90.2107 80.8034 21.2688 121.312 80.7525 -92.8388 125.014 GPRESSURE: 363440 -62.0588 156.539 42.571 147.383 43.5985 135.953 127.198 -181.184 123.583 PRESSAVG: 363440 -83.0457 136.445 -15.1474 58.4072 51.33 170.211 57.4033 37.7845 -16.2278 GPRESSAVG: 363440 -80.3327 147.119 -23.1066 49.339 44.0692 172.428 61.6298 24.8477 -11.3265 TIMING: 363440 CPU: 1100.97, 0.00289689/step Wall: 1100.97, 0.00289689/step, 0.109889 hours remaining, 207.066406 MB of memory in use. ENERGY: 363440 751.0674 2079.5372 2001.5904 107.8725 -206050.8421 17900.8640 134.9140 0.0000 34496.8408 -148578.1558 301.2695 -183074.9966 -148482.5829 300.2613 -0.8449 35.0410 557411.2469 -15.9812 -15.8634 PRESSURE: 363480 60.2954 -8.10748 152.011 -105.082 -10.0014 131.585 103.815 -101.471 10.7248 GPRESSURE: 363480 115.412 -3.84226 200.171 -80.1555 42.4895 68.541 66.0039 -96.105 -8.31099 PRESSAVG: 363480 29.2345 66.1008 107.045 -29.8819 59.0542 155.182 65.4545 -72.8707 -92.9866 GPRESSAVG: 363480 27.6367 60.7921 110.021 -28.7985 62.8015 160.754 62.6606 -75.7468 -94.5701 TIMING: 363480 CPU: 1101.09, 0.00293177/step Wall: 1101.09, 0.00293177/step, 0.111179 hours remaining, 207.066406 MB of memory in use. ENERGY: 363480 710.5627 2062.3953 1971.1955 109.0447 -205537.3663 17587.9249 123.7787 0.0000 34408.1700 -148564.2945 300.4951 -182972.4645 -148467.5494 300.4223 20.3396 49.8634 556979.0781 -1.5660 -1.3773 PRESSURE: 363520 88.6903 51.6679 -118.176 -21.2853 158.53 -7.75271 -120.14 -117.134 -275.25 GPRESSURE: 363520 72.2925 80.6058 -99.7874 -60.7247 155.205 42.0022 -91.0997 -125.445 -166.573 PRESSAVG: 363520 -10.6917 31.9104 52.9914 -55.7526 15.7185 201.544 28.6645 21.0119 -121.811 GPRESSAVG: 363520 -9.84742 33.9031 53.0896 -59.0128 13.5013 188.246 31.3565 37.2958 -120.622 TIMING: 363520 CPU: 1101.21, 0.00294362/step Wall: 1101.21, 0.00294362/step, 0.111596 hours remaining, 207.066406 MB of memory in use. ENERGY: 363520 734.0486 2100.1209 1972.9664 118.8893 -205788.0746 17672.1936 114.0136 0.0000 34417.1133 -148658.7290 300.5732 -183075.8422 -148570.1745 300.4674 -9.3432 20.3084 556243.3816 -38.9280 -38.9895 PRESSURE: 363560 -42.3738 25.6689 -46.0371 26.8651 -105.659 -67.5324 13.1327 -117.806 16.5276 GPRESSURE: 363560 -13.7273 -1.29606 -47.5575 106.747 -52.6279 -63.145 36.2139 -90.1498 31.5862 PRESSAVG: 363560 51.113 -26.2672 -86.2311 -66.0448 7.21508 57.8051 -56.2845 -20.8285 -123.384 GPRESSAVG: 363560 48.3576 -26.5317 -75.4798 -61.5044 12.5339 65.9603 -58.4565 -20.8952 -124.062 TIMING: 363560 CPU: 1101.32, 0.0028964/step Wall: 1101.32, 0.0028964/step, 0.109774 hours remaining, 207.066406 MB of memory in use. ENERGY: 363560 726.6971 2039.6969 1986.0866 108.6419 -205883.1488 17736.7901 122.8888 0.0000 34498.0105 -148664.3370 301.2797 -183162.3475 -148563.0062 300.7010 -43.8352 -11.5897 557062.2565 -21.6852 -21.0567 PRESSURE: 363600 187.179 -32.1435 173.639 26.8142 -325.884 -243.675 143.837 -206.915 -378.996 GPRESSURE: 363600 181.95 -54.0417 161.816 43.8327 -350.398 -311.507 207.649 -287.528 -253.159 PRESSAVG: 363600 98.367 -53.0059 73.5738 -28.2045 -133.533 -50.674 86.3293 -73.2106 42.5457 GPRESSAVG: 363600 95.4728 -50.1008 68.4243 -31.3932 -137.967 -52.6572 83.7778 -84.7928 49.8953 TIMING: 363600 CPU: 1101.44, 0.00288339/step Wall: 1101.44, 0.00288339/step, 0.109248 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 363600 762.9531 2090.1752 1999.2813 115.6927 -205895.1303 17708.3960 122.9991 0.0000 34411.0270 -148684.6058 300.5201 -183095.6328 -148590.1095 301.5100 -172.5667 -140.5357 556829.4454 2.4600 2.4671 PRESSURE: 363640 -132.637 -49.9863 -57.6109 34.9229 -120.391 -159.292 -97.1906 -131.075 37.7289 GPRESSURE: 363640 -79.7735 -71.7009 -101.079 61.3998 -79.8697 -162.064 -70.0034 -146.498 47.4196 PRESSAVG: 363640 121.051 -37.3154 112.809 35.6046 -108.619 -145.385 74.0286 -96.3378 18.9457 GPRESSAVG: 363640 123.384 -37.8992 101.613 31.2664 -101.464 -151.25 86.4169 -92.8036 8.70959 TIMING: 363640 CPU: 1101.56, 0.00292635/step Wall: 1101.56, 0.00292635/step, 0.110843 hours remaining, 207.066406 MB of memory in use. ENERGY: 363640 741.0554 2064.8806 1972.2858 110.3733 -205608.3481 17560.9066 121.1136 0.0000 34365.4020 -148672.3308 300.1216 -183037.7328 -148581.8063 300.6037 -71.7664 -37.4079 556429.8207 10.4592 10.2100 PRESSURE: 363680 52.838 -92.6401 -35.9648 35.8367 -127.81 -16.3314 -85.7607 61.0195 76.8955 GPRESSURE: 363680 104.969 -117.513 -95.1909 72.9189 -51.4722 38.0573 8.85611 10.5154 55.5365 PRESSAVG: 363680 -19.6083 6.49044 -31.316 115.152 -58.9422 -52.6902 -70.2111 10.1983 69.0918 GPRESSAVG: 363680 -19.03 -2.84562 -25.0425 125.917 -65.6042 -57.5171 -78.3991 16.3581 75.6941 TIMING: 363680 CPU: 1101.67, 0.00288494/step Wall: 1101.67, 0.00288494/step, 0.109243 hours remaining, 207.066406 MB of memory in use. ENERGY: 363680 689.0186 2072.6620 1974.0151 117.6505 -205836.3060 17821.8331 118.0362 0.0000 34221.2004 -148821.8902 298.8623 -183043.0906 -148727.3525 300.2972 0.6412 36.3443 557057.4668 -3.1529 -2.9800 PRESSURE: 363720 170.158 -253.808 88.7116 -124.128 210.943 180.92 35.0565 239.587 -246.618 GPRESSURE: 363720 230.567 -247.364 58.4817 -139.225 212.964 159.112 79.4013 223.548 -215.748 PRESSAVG: 363720 50.4998 -137.143 25.6146 -2.78938 196.364 36.1206 -44.9281 98.0803 -107.321 GPRESSAVG: 363720 48.7964 -129.955 19.4269 -20.751 205.889 36.2604 -34.4054 105.882 -115.592 TIMING: 363720 CPU: 1101.79, 0.00290683/step Wall: 1101.79, 0.00290683/step, 0.11004 hours remaining, 207.066406 MB of memory in use. ENERGY: 363720 750.4972 2089.1599 1986.9140 109.1221 -206099.4881 18001.6204 115.8462 0.0000 34151.9765 -148894.3518 298.2577 -183046.3283 -148806.4345 299.2309 44.8278 75.9278 555927.8683 46.5144 46.3642 PRESSURE: 363760 9.15463 -18.9875 40.2505 53.7108 42.9622 -62.6209 53.0149 -40.7688 11.5425 GPRESSURE: 363760 73.5945 -64.8469 105.414 118.072 104.346 -89.0774 30.4607 -27.2493 -16.3889 PRESSAVG: 363760 125.429 -80.2554 108.085 23.8306 118.968 -29.8097 83.2559 7.60314 -218.66 GPRESSAVG: 363760 133.802 -86.4178 112.955 34.2089 107.482 -31.5306 78.9115 2.65505 -215.901 TIMING: 363760 CPU: 1101.9, 0.00290314/step Wall: 1101.9, 0.00290314/step, 0.109868 hours remaining, 207.066406 MB of memory in use. ENERGY: 363760 713.8765 2050.7255 2003.4959 126.2755 -205871.2681 17643.5894 120.9283 0.0000 34333.2549 -148879.1221 299.8409 -183212.3770 -148783.4122 298.7303 21.2198 53.8504 556345.1981 8.5790 8.4607 PRESSURE: 363800 225.61 103.827 118.322 130.61 76.7984 -106.353 179.941 -53.3097 24.8413 GPRESSURE: 363800 299.894 124.205 72.466 64.3053 86.5475 -23.1889 181.19 4.03251 45.3981 PRESSAVG: 363800 108.674 -145.813 31.9029 -84.7886 -57.9346 58.0023 74.5857 90.9806 -88.5191 GPRESSAVG: 363800 103.428 -145.727 39.8818 -92.0526 -55.1707 70.9498 67.6931 84.5079 -85.0566 TIMING: 363800 CPU: 1102.02, 0.00291275/step Wall: 1102.02, 0.00291275/step, 0.110199 hours remaining, 207.066406 MB of memory in use. ENERGY: 363800 716.8822 2117.6350 1967.0203 136.3717 -206273.3090 18066.2129 118.6947 0.0000 34291.6064 -148858.8858 299.4771 -183150.4922 -148760.2794 300.0402 109.0832 143.9465 556234.1693 -12.5934 -12.2663 PRESSURE: 363840 200.096 -23.1939 -166.86 -38.8827 294.694 -74.3877 -95.5424 137.543 26.3444 GPRESSURE: 363840 271.666 15.702 -220.821 -94.5053 304.926 -105.43 -23.478 96.5305 19.9611 PRESSAVG: 363840 141.25 35.3477 -41.552 34.3176 -9.58968 -134.507 17.9938 15.1218 -16.6984 GPRESSAVG: 363840 140.065 57.0423 -54.2434 33.0891 0.387905 -130.273 21.9238 7.66073 -23.7517 TIMING: 363840 CPU: 1102.14, 0.00292138/step Wall: 1102.14, 0.00292138/step, 0.110493 hours remaining, 207.066406 MB of memory in use. ENERGY: 363840 710.4473 2030.5728 1972.1956 114.0803 -205998.3366 17888.0866 106.7209 0.0000 34276.8551 -148899.3780 299.3483 -183176.2331 -148805.8691 299.1285 173.7116 198.8509 556486.4950 38.3205 38.9003 PRESSURE: 363880 22.6815 103.604 11.0646 49.9358 -126.388 -20.8268 108.4 120.937 -21.9192 GPRESSURE: 363880 25.589 127.819 25.0286 -74.7475 -82.1755 -15.0531 119.936 161.189 31.2939 PRESSAVG: 363880 -2.11793 1.10006 -35.5813 -36.8231 118.541 -101.809 49.8785 83.3437 -122.325 GPRESSAVG: 363880 0.549972 -18.98 -20.7426 -36.058 109.761 -110.394 46.609 90.2625 -115.853 TIMING: 363880 CPU: 1102.25, 0.00290078/step Wall: 1102.25, 0.00290078/step, 0.109682 hours remaining, 207.066406 MB of memory in use. ENERGY: 363880 730.9650 2075.0837 2003.3687 127.5849 -206181.0004 17861.2508 111.6161 0.0000 34401.0013 -148870.1298 300.4325 -183271.1311 -148780.5238 300.2208 -41.8753 -8.4309 555956.1121 -1.9674 -1.8475 PRESSURE: 363920 88.4287 -55.2906 -41.7779 -94.3941 -18.8919 -89.359 -24.7307 -10.2319 -161.93 GPRESSURE: 363920 123.839 -88.452 -73.6205 -49.0631 35.1711 -50.0813 50.7427 -39.2234 -159.651 PRESSAVG: 363920 27.3027 108.3 -85.5838 60.6346 40.4877 -98.2793 -21.1182 3.36552 -156.473 GPRESSAVG: 363920 25.1191 102.764 -90.302 67.7333 44.4365 -98.8413 -11.3329 3.83744 -157.518 TIMING: 363920 CPU: 1102.37, 0.0029109/step Wall: 1102.37, 0.0029109/step, 0.110032 hours remaining, 207.066406 MB of memory in use. ENERGY: 363920 723.9815 2104.5115 1994.2649 108.0345 -205949.6892 17664.6154 119.8450 0.0000 34412.0058 -148822.4307 300.5286 -183234.4364 -148722.0355 300.2182 -30.7976 -0.2138 557338.6394 -29.5607 -29.3207 PRESSURE: 363960 9.8164 37.2979 -140.922 36.0203 102.362 -9.94852 -69.9663 25.0746 -200.626 GPRESSURE: 363960 50.2188 -36.0703 -115.835 41.2127 117.891 -61.8178 -88.9059 44.3792 -162.26 PRESSAVG: 363960 -30.1963 -9.01175 -18.7086 -21.7977 104.5 -40.6291 9.77264 14.1656 -115.213 GPRESSAVG: 363960 -32.7063 -11.8187 -27.9815 -9.31045 108.98 -38.5613 6.27668 13.4531 -117.918 TIMING: 363960 CPU: 1102.49, 0.00289446/step Wall: 1102.49, 0.00289446/step, 0.109379 hours remaining, 207.066406 MB of memory in use. ENERGY: 363960 739.1861 2053.5641 1989.3176 114.7892 -205932.1183 17873.0799 122.0632 0.0000 34251.7196 -148788.3987 299.1288 -183040.1182 -148701.2049 299.8768 -29.4825 1.9499 557752.8555 -13.6366 -13.8813 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 364000 WRITING COORDINATES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 364000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 364000 185.263 47.2555 49.7022 57.5666 148.007 103.547 21.6654 127.85 193.217 GPRESSURE: 364000 218.894 42.2777 -64.3812 117.949 212.447 160.853 33.315 137.581 192.33 PRESSAVG: 364000 -10.8338 17.1096 -34.8892 15.7845 31.9611 5.91298 -4.64583 20.3571 -101.796 GPRESSAVG: 364000 -8.42956 21.7248 -31.6555 10.6856 28.2038 -0.574744 -6.80222 27.2842 -100.39 TIMING: 364000 CPU: 1102.68, 0.00475249/step Wall: 1102.68, 0.00475249/step, 0.179539 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 364000 713.7810 2043.2744 1994.6799 111.0535 -206268.1407 18165.1865 122.0195 0.0000 34394.3730 -148723.7730 300.3746 -183118.1460 -148630.1662 300.1882 175.4956 207.8907 556992.2109 -26.8897 -26.8718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 364000 PRESSURE: 364040 384.716 -77.6758 132.542 -31.0336 -14.2296 -78.7438 94.2405 1.21355 130.205 GPRESSURE: 364040 477.008 -122.248 109 -45.0351 32.4264 -75.656 114.509 -32.1286 86.7906 PRESSAVG: 364040 260.081 -20.3031 18.5619 8.31803 -194.707 82.7153 -13.3396 125.129 -49.7598 GPRESSAVG: 364040 260.532 -11.2586 16.1272 7.30627 -196.199 87.101 -9.81598 126.444 -48.5706 TIMING: 364040 CPU: 1102.79, 0.00295824/step Wall: 1102.79, 0.00295824/step, 0.111723 hours remaining, 207.066406 MB of memory in use. ENERGY: 364040 729.2955 2086.9486 1995.1213 112.9231 -206462.1091 18352.5683 117.9620 0.0000 34280.5662 -148786.7241 299.3807 -183067.2903 -148697.5476 299.8472 166.8972 198.7418 556722.7801 5.2046 5.2541 PRESSURE: 364080 248.364 11.5293 54.2382 83.9338 75.6566 24.9895 -23.2135 75.1905 120.278 GPRESSURE: 364080 228.386 -17.9746 72.297 58.577 109.19 -28.9393 -39.2276 121.044 201.36 PRESSAVG: 364080 82.7968 -173.603 177.274 -101.896 84.832 -153.188 105.533 -77.6993 -129.912 GPRESSAVG: 364080 81.6571 -179.042 187.128 -100.061 84.7478 -156.102 99.8834 -83.894 -128.99 TIMING: 364080 CPU: 1102.91, 0.00289944/step Wall: 1102.91, 0.00289944/step, 0.10947 hours remaining, 207.066406 MB of memory in use. ENERGY: 364080 735.1429 2055.3322 2001.7831 104.8359 -205955.6261 17815.1423 120.6008 0.0000 34286.9574 -148835.8314 299.4365 -183122.7888 -148732.1713 299.5871 148.0994 179.6452 556113.7240 12.5722 12.4717 PRESSURE: 364120 -19.7346 -105.254 50.8899 -23.0454 -6.51117 28.0574 61.1246 -21.4532 95.9347 GPRESSURE: 364120 -46.6975 -69.6675 24.2543 55.6042 61.6671 88.2343 37.0414 10.5106 143.655 PRESSAVG: 364120 44.5749 -89.1251 63.9108 -21.5748 -108.837 -45.4801 18.8099 -29.7926 114.274 GPRESSAVG: 364120 44.9016 -90.6948 57.8907 -21.0835 -110.063 -46.7147 21.3856 -24.4716 114.083 TIMING: 364120 CPU: 1103.03, 0.0029185/step Wall: 1103.03, 0.0029185/step, 0.110157 hours remaining, 207.066406 MB of memory in use. ENERGY: 364120 702.7738 2110.1043 1977.7289 111.8139 -206170.7174 17696.3587 117.0307 0.0000 34528.6396 -148926.2674 301.5472 -183454.9070 -148830.3331 300.8903 23.2297 52.8749 555744.2542 16.6703 16.3070 PRESSURE: 364160 -41.6231 -108.211 73.8255 -66.1962 11.0839 -56.2276 228.201 -152.846 -3.21622 GPRESSURE: 364160 -31.6545 -133.344 94.5283 -149.145 35.3174 -133.554 172.324 -11.0371 53.4643 PRESSAVG: 364160 58.9531 -147.436 24.7267 -87.6933 -89.2452 27.4633 106.452 -54.1508 141.193 GPRESSAVG: 364160 57.9801 -140.875 20.3905 -100.985 -89.5619 26.6212 100.546 -51.3207 142.886 TIMING: 364160 CPU: 1103.14, 0.00292213/step Wall: 1103.14, 0.00292213/step, 0.110262 hours remaining, 207.066406 MB of memory in use. ENERGY: 364160 714.3734 2102.4101 2008.0257 125.4532 -205922.6158 17640.0172 120.5169 0.0000 34279.2864 -148932.5329 299.3695 -183211.8193 -148836.1968 300.3697 -11.2518 19.0424 557298.2966 36.9671 37.1015 PRESSURE: 364200 -175.142 -186.759 -140.866 -151.287 -256.409 119.57 78.7329 75.9231 -219.276 GPRESSURE: 364200 -159.01 -179.048 -126.298 -129.749 -213.495 90.5198 31.9531 76.9913 -186.722 PRESSAVG: 364200 -64.1194 -101.787 -106.606 -62.2296 -32.9988 57.0753 111.043 -18.3417 42.912 GPRESSAVG: 364200 -67.1764 -110 -97.8553 -49.9312 -32.3365 51.8145 111.918 -18.3769 43.8054 TIMING: 364200 CPU: 1103.26, 0.00290933/step Wall: 1103.26, 0.00290934/step, 0.109747 hours remaining, 207.066406 MB of memory in use. ENERGY: 364200 746.8362 2071.2178 1985.0363 115.7648 -205766.7626 17523.6329 117.6765 0.0000 34395.2245 -148811.3736 300.3821 -183206.5981 -148713.5428 300.0352 -216.9424 -186.4089 557976.9371 -18.0687 -18.5692 PRESSURE: 364240 -182.968 96.8123 -182.036 150.272 -140.895 -138.125 7.50976 -75.2097 372.636 GPRESSURE: 364240 -109.203 78.2005 -286.693 112.009 -91.4406 -103.96 78.5565 -47.9467 334.618 PRESSAVG: 364240 -88.2446 -7.79651 -116.48 42.9624 -19.0573 -20.0786 80.3769 2.15326 -27.5975 GPRESSAVG: 364240 -78.6692 -2.33722 -117.438 37.4509 -23.6091 -5.86915 85.1564 -8.4519 -32.7288 TIMING: 364240 CPU: 1103.38, 0.00289912/step Wall: 1103.38, 0.00289912/step, 0.109329 hours remaining, 207.066406 MB of memory in use. ENERGY: 364240 708.1796 2085.4896 1973.5445 111.9031 -205957.8222 17781.1018 114.2209 0.0000 34317.0895 -148866.2932 299.6997 -183183.3827 -148769.5637 299.4669 16.2578 44.6580 557729.0092 -44.9665 -45.0024 PRESSURE: 364280 -150.151 -2.15494 -144.527 2.06876 62.1493 -50.2743 1.23221 59.9308 169.431 GPRESSURE: 364280 -89.011 -64.1192 -234.379 19.8963 70.4735 -12.1293 -40.3788 -0.267113 197.356 PRESSAVG: 364280 -192.706 4.00152 -237.036 25.4419 -82.955 -53.767 -64.3153 13.2491 255.329 GPRESSAVG: 364280 -194.255 7.62235 -236.719 29.1716 -79.939 -56.9498 -64.1592 11.1929 253.959 TIMING: 364280 CPU: 1103.5, 0.00299803/step Wall: 1103.5, 0.00299803/step, 0.113026 hours remaining, 207.066406 MB of memory in use. ENERGY: 364280 769.7434 2115.1115 1984.4574 129.6051 -206183.4480 17867.2365 118.3814 0.0000 34416.4323 -148782.4806 300.5673 -183198.9129 -148690.0254 299.5920 27.1430 59.6060 558004.3145 -6.7775 -6.7450 LDB: ============= START OF LOAD BALANCING ============== 1106.91 LDB: ============== END OF LOAD BALANCING =============== 1106.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1106.91 PRESSURE: 364320 26.2018 -183.555 -102.59 -136.741 -267.224 -197.032 -98.1444 -49.1978 16.2246 GPRESSURE: 364320 80.6455 -183.309 -3.96245 -238.694 -243.137 -212.87 -94.87 -88.0954 23.8523 PRESSAVG: 364320 68.4906 -22.227 -182.879 16.2814 -73.1616 8.2002 -110.9 154.8 85.2581 GPRESSAVG: 364320 67.3576 -20.6232 -186.448 8.37481 -74.5018 2.91095 -105.981 157.862 87.4648 TIMING: 364320 CPU: 1103.62, 0.00298993/step Wall: 1103.62, 0.00298993/step, 0.112687 hours remaining, 207.769531 MB of memory in use. ENERGY: 364320 743.5923 2109.2539 1983.0896 112.1130 -206051.5257 17683.7481 112.5735 0.0000 34538.3480 -148768.8073 301.6320 -183307.1553 -148668.9751 300.2784 -74.9325 -46.2130 557217.1560 26.8624 26.7735 PRESSURE: 364360 -68.8524 -111.876 93.0389 -83.019 -142.781 85.891 22.3418 206.488 99.5749 GPRESSURE: 364360 -96.0109 -194.72 156.033 -84.2236 -56.5307 125.672 -3.4559 269.437 134.113 PRESSAVG: 364360 -15.9951 -164.794 18.0568 -132.308 -107.383 -19.5397 -32.6436 96.8104 135.769 GPRESSAVG: 364360 -18.3343 -169.002 16.8996 -138.028 -103.149 -18.4026 -47.2402 94.1114 132.414 TIMING: 364360 CPU: 1103.73, 0.00291683/step Wall: 1103.73, 0.00291683/step, 0.1099 hours remaining, 207.972656 MB of memory in use. ENERGY: 364360 745.0224 2121.4184 1993.6573 113.0692 -206268.2622 17968.9534 111.7401 0.0000 34372.9605 -148841.4410 300.1876 -183214.4014 -148745.9697 301.5051 -37.3529 -6.1428 557503.7690 4.1302 3.6434 LDB: ============= START OF LOAD BALANCING ============== 1107.2 LDB: Largest compute 4820 load 0.029388 is 24.9% of average load 0.117879 LDB: Average compute 0.001717 is 1.5% of average load 0.117879 LDB: TIME 1107.2 LOAD: AVG 0.117879 MAX 0.161074 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.973 MB LDB: TIME 1107.2 LOAD: AVG 0.117879 MAX 0.161074 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.973 MB LDB: TIME 1107.2 LOAD: AVG 0.117879 MAX 0.161074 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1107.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1107.21 PRESSURE: 364400 42.1862 -111.268 165.426 -92.9781 -54.4156 -59.5885 199.928 -35.1733 198.838 GPRESSURE: 364400 75.924 -62.408 120.26 -92.2058 -38.3128 -38.613 225.052 -73.6397 255.677 PRESSAVG: 364400 33.2905 -115.513 100.84 -85.953 -75.4302 -45.1873 79.1994 43.8319 -15.898 GPRESSAVG: 364400 27.1938 -118.621 95.3903 -78.0327 -79.0585 -43.1947 86.8785 53.076 -6.84202 TIMING: 364400 CPU: 1103.86, 0.00312637/step Wall: 1103.86, 0.00312637/step, 0.11776 hours remaining, 207.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 364400 765.2403 2085.9958 2012.7274 114.4528 -206438.1887 18151.7726 117.7153 0.0000 34254.0080 -148936.2765 299.1488 -183190.2845 -148834.9873 300.0028 62.2028 97.7626 557706.9587 -19.3459 -19.5689 PRESSURE: 364440 123.657 -16.9856 50.2447 -5.14572 -181.079 0.790434 126.815 -65.1354 -69.8428 GPRESSURE: 364440 175.069 -18.7138 113.88 26.4766 -139.575 -6.45185 48.5205 0.31156 -72.1318 PRESSAVG: 364440 78.2417 -51.4691 47.3387 -39.7232 44.3061 79.0651 115.936 51.5747 2.75923 GPRESSAVG: 364440 79.0682 -53.9057 53.3045 -30.3663 45.6129 80.7516 113.616 48.788 0.11433 TIMING: 364440 CPU: 1103.97, 0.00289234/step Wall: 1103.97, 0.00289234/step, 0.108913 hours remaining, 207.468750 MB of memory in use. ENERGY: 364440 727.1104 2147.0124 1996.1433 107.0719 -206040.5420 17830.2839 119.6963 0.0000 34159.8946 -148953.3293 298.3269 -183113.2239 -148855.7524 299.5794 -42.4218 -12.2127 558596.7843 41.7690 41.5985 PRESSURE: 364480 58.5566 142.604 251.599 115.482 97.9418 103.294 230.176 25.2598 7.61146 GPRESSURE: 364480 136.511 96.51 333.793 92.9942 138.453 116.083 185.833 -100.152 -8.30383 PRESSAVG: 364480 28.1356 -71.8544 65.1579 -78.6756 -18.6317 76.8681 98.6257 -4.04261 -30.9915 GPRESSAVG: 364480 29.1099 -58.9407 59.9032 -98.4318 -20.3137 75.2534 101.79 2.93662 -30.1572 TIMING: 364480 CPU: 1104.09, 0.00289303/step Wall: 1104.09, 0.00289303/step, 0.108907 hours remaining, 207.468750 MB of memory in use. ENERGY: 364480 695.4081 2123.5023 1982.4870 127.0280 -205845.2465 17759.2060 117.4455 0.0000 34226.6733 -148813.4964 298.9101 -183040.1697 -148720.0257 299.2031 54.7033 88.8867 558368.1318 -7.1625 -7.1203 PRESSURE: 364520 -208.265 -3.71939 96.0613 -13.2833 60.5906 -77.4744 106.596 -38.9034 -299.48 GPRESSURE: 364520 -139.097 -104.596 107.659 55.9451 93.199 -141.513 80.5344 30.2387 -313.331 PRESSAVG: 364520 73.9401 -75.5876 117.198 -93.4799 48.1228 0.742644 99.4597 -21.313 -212.826 GPRESSAVG: 364520 73.7604 -80.0323 125.11 -87.7632 48.6467 10.137 100.292 -35.5575 -213.107 TIMING: 364520 CPU: 1104.2, 0.00289993/step Wall: 1104.2, 0.00289993/step, 0.109134 hours remaining, 207.468750 MB of memory in use. ENERGY: 364520 749.3319 2161.4562 1981.1858 109.8248 -205945.4387 17571.0340 112.4032 0.0000 34434.2498 -148825.9530 300.7229 -183260.2028 -148729.9479 300.4071 -149.0514 -119.7428 558366.6526 -30.2545 -30.2334 PRESSURE: 364560 16.2826 -192.188 170.683 -184.034 175.703 -13.9255 160.319 101.69 -14.6826 GPRESSURE: 364560 36.7899 -212.589 248.843 -164.583 205.937 -99.0693 145.682 98.7424 38.4843 PRESSAVG: 364560 -13.1597 -110.695 96.3318 -118.571 7.15765 -31.0086 103.194 60.3434 92.68 GPRESSAVG: 364560 -6.97513 -118.577 99.4959 -104.904 8.43132 -48.7545 97.2748 74.6923 85.1744 TIMING: 364560 CPU: 1104.32, 0.00292091/step Wall: 1104.32, 0.00292091/step, 0.109891 hours remaining, 207.468750 MB of memory in use. ENERGY: 364560 698.8890 2137.6188 1984.3477 118.1426 -206251.3985 18049.4339 119.1716 0.0000 34181.3347 -148962.4602 298.5141 -183143.7949 -148868.7315 300.2868 59.1011 93.7372 558208.3031 28.8927 28.8769 PRESSURE: 364600 -291.356 58.9611 127.254 87.6919 -11.5415 -4.42016 108.333 112.711 14.4919 GPRESSURE: 364600 -326.977 81.59 64.9069 66.1429 26.1854 44.0995 206.782 73.9236 109.194 PRESSAVG: 364600 -24.4998 -60.4517 52.3605 -34.327 123.204 -16.9648 40.3079 104.465 25.4836 GPRESSAVG: 364600 -28.0054 -43.0961 39.3026 -53.7334 126.079 -5.12342 46.4637 93.0649 24.5133 TIMING: 364600 CPU: 1104.44, 0.00292158/step Wall: 1104.44, 0.00292159/step, 0.109884 hours remaining, 207.468750 MB of memory in use. ENERGY: 364600 759.4099 2000.2668 1988.9787 110.5243 -206276.9579 17890.4891 106.9994 0.0000 34465.4084 -148954.8813 300.9950 -183420.2897 -148850.7193 299.8529 -96.1352 -63.8659 558239.7498 41.3960 40.8622 PRESSURE: 364640 -45.3533 160.573 336.088 182.846 -41.5099 -54.3878 358.419 44.4731 9.85004 GPRESSURE: 364640 31.6436 214.946 276.839 138.773 -22.7287 -91.6845 352.385 46.5313 15.8714 PRESSAVG: 364640 -93.9332 0.760847 169.071 35.9217 39.0818 20.4023 171.778 129.389 55.1289 GPRESSAVG: 364640 -93.7127 -10.5783 179.3 44.6158 34.4046 9.79415 170.72 129.818 60.0756 TIMING: 364640 CPU: 1104.55, 0.00289675/step Wall: 1104.55, 0.00289675/step, 0.108918 hours remaining, 207.468750 MB of memory in use. ENERGY: 364640 803.1041 2032.7766 1998.8585 121.4125 -206201.6844 17881.9445 112.2818 0.0000 34253.5764 -148997.7301 299.1450 -183251.3064 -148897.5680 299.4676 -25.6710 8.2621 557379.3924 0.0925 0.2558 PRESSURE: 364680 84.6672 40.3924 142.228 43.2102 -125.129 -86.5228 177.616 7.85648 33.8746 GPRESSURE: 364680 126.926 20.1309 163.163 56.5257 -73.9285 -114.859 186.384 -18.4797 55.759 PRESSAVG: 364680 79.4004 -127.116 117.911 -127.713 39.5899 -38.5605 147.777 58.6821 19.7085 GPRESSAVG: 364680 80.7402 -127.259 118.975 -127.47 38.3506 -32.7269 152.334 61.6978 20.011 TIMING: 364680 CPU: 1104.67, 0.00291672/step Wall: 1104.67, 0.00291672/step, 0.109636 hours remaining, 207.468750 MB of memory in use. ENERGY: 364680 729.1616 2069.5441 1991.4020 110.1870 -206121.1421 17958.1534 116.0691 0.0000 34251.0843 -148895.5406 299.1232 -183146.6249 -148791.4980 300.0767 -2.1958 36.2520 557873.9749 46.2329 46.3673 PRESSURE: 364720 -65.8727 19.808 78.616 92.5055 48.6956 39.4944 -14.1531 71.7163 -266.639 GPRESSURE: 364720 -13.7793 -8.31874 -90.7834 102.569 60.5688 -40.4484 61.1855 180.579 -234.945 PRESSAVG: 364720 49.8852 70.2314 75.5723 118.064 16.2358 -18.0298 58.3285 52.3845 0.760351 GPRESSAVG: 364720 51.1052 68.1704 70.7805 121.893 14.8925 -20.9323 60.3592 50.4676 -0.1001 TIMING: 364720 CPU: 1104.79, 0.00293836/step Wall: 1104.79, 0.00293836/step, 0.110417 hours remaining, 207.468750 MB of memory in use. ENERGY: 364720 786.4749 2065.8706 1987.3098 122.3463 -206272.5518 17953.3306 114.8481 0.0000 34283.3932 -148958.9783 299.4054 -183242.3715 -148867.7139 299.3648 -94.6055 -62.7186 558261.2946 22.2938 21.9658 PRESSURE: 364760 -340.779 65.0531 249.555 135.145 15.3755 -14.2204 53.0441 -2.15111 -217.052 GPRESSURE: 364760 -282.759 47.1971 217.879 152.657 41.7765 -27.7934 54.9503 18.3947 -200.513 PRESSAVG: 364760 -69.2183 -50.9163 164.337 18.7199 99.3302 -99.5454 13.4102 -72.914 -100.435 GPRESSAVG: 364760 -74.9632 -50.8147 170.936 16.8477 101.377 -101.876 4.21337 -70.5866 -95.5595 TIMING: 364760 CPU: 1104.91, 0.00293503/step Wall: 1104.91, 0.00293503/step, 0.110259 hours remaining, 207.468750 MB of memory in use. ENERGY: 364760 765.3228 2070.4956 1977.5427 105.0042 -206031.1329 17715.2115 115.9475 0.0000 34190.9362 -149090.6724 298.5979 -183281.6086 -148994.8015 299.2043 -180.8185 -147.1650 558154.1028 -23.4411 -23.0486 PRESSURE: 364800 -266.85 -23.2532 486.152 35.0956 -69.7628 -82.3759 300.215 -78.7824 -258.447 GPRESSURE: 364800 -152.695 -55.4158 345.637 -8.60946 -68.9221 -49.8935 336.2 -52.9071 -269.285 PRESSAVG: 364800 -158.64 10.0563 237.867 71.7219 234.219 81.111 16.4174 64.5021 -14.4425 GPRESSAVG: 364800 -156.11 6.89418 225.068 69.1113 237 87.6902 30.861 60.4389 -20.171 TIMING: 364800 CPU: 1105.02, 0.0028997/step Wall: 1105.02, 0.0028997/step, 0.1089 hours remaining, 207.468750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 364800 757.4983 2059.5700 2005.3666 128.8792 -206069.7865 17671.8482 108.6511 0.0000 34200.1679 -149137.8052 298.6786 -183337.9731 -149038.2241 299.6329 -198.3535 -163.6339 557643.4822 20.3789 20.2396 PRESSURE: 364840 -209.694 -18.1583 84.3981 -24.5436 -23.1903 -209.881 54.7873 -62.2718 -516.817 GPRESSURE: 364840 -199.121 -79.6303 117.729 -11.043 -1.19588 -203.739 42.2422 -137.84 -454.184 PRESSAVG: 364840 20.4376 13.8364 75.1078 32.1696 87.3955 -39.5076 -27.6106 42.3102 -56.5025 GPRESSAVG: 364840 18.5379 8.53387 81.736 27.3714 90.7228 -42.0512 -38.538 41.4941 -58.9911 TIMING: 364840 CPU: 1105.14, 0.00293771/step Wall: 1105.14, 0.00293771/step, 0.110295 hours remaining, 207.468750 MB of memory in use. ENERGY: 364840 745.9194 2108.0259 2000.7988 123.6189 -205928.8479 17614.3646 120.2964 0.0000 34121.7521 -149094.0717 297.9937 -183215.8238 -148993.8996 298.6559 -249.9003 -218.1668 557854.2482 17.1102 16.7565 PRESSURE: 364880 -59.9815 -119.759 -140.897 -145.831 -322.052 -128.685 -72.503 32.6469 -162.834 GPRESSURE: 364880 -20.8131 -124.067 -131.104 -107.345 -297.117 -114.219 -182.17 25.4452 -140.445 PRESSAVG: 364880 -56.6941 3.47811 18.6098 -8.16792 -22.2326 -139.883 53.2592 37.2513 4.49243 GPRESSAVG: 364880 -56.5048 9.57638 20.292 -8.43955 -24.2154 -134.219 58.2423 37.5851 5.58643 TIMING: 364880 CPU: 1105.26, 0.00289612/step Wall: 1105.26, 0.00289612/step, 0.108701 hours remaining, 207.468750 MB of memory in use. ENERGY: 364880 741.7404 2162.0503 2011.5955 119.6067 -206664.1925 17933.6143 120.1428 0.0000 34436.9315 -149138.5112 300.7463 -183575.4427 -149042.1477 299.6454 -181.6227 -152.7917 557505.4377 -24.8114 -25.0446 PRESSURE: 364920 -36.4182 -60.7121 -53.5305 -107.039 -85.5999 -52.1761 28.8873 19.7891 -71.9595 GPRESSURE: 364920 20.3474 -53.7759 12.0681 -102.083 -93.3595 -26.6018 29.1192 -25.9052 -31.8618 PRESSAVG: 364920 -25.3637 -43.6868 -94.8074 -90.8088 1.96779 -53.7891 -8.89144 43.4997 -5.7949 GPRESSAVG: 364920 -23.5039 -30.359 -98.2369 -99.8273 -2.17906 -40.8799 -8.58315 35.8146 -3.08522 TIMING: 364920 CPU: 1105.37, 0.00289486/step Wall: 1105.37, 0.00289486/step, 0.108621 hours remaining, 207.468750 MB of memory in use. ENERGY: 364920 737.7813 2134.4879 1995.9533 125.3773 -206370.8614 17792.0562 111.0755 0.0000 34309.9837 -149164.1463 299.6376 -183474.1300 -149062.7902 300.4561 -64.6592 -34.9580 556004.0320 -9.7303 -9.5894 PRESSURE: 364960 -95.6772 156.103 -80.2723 89.0944 -73.6728 7.47427 -79.4524 73.1144 127.482 GPRESSURE: 364960 -100.084 112.563 -76.303 164.821 -37.6203 -2.12122 -116.86 90.4238 185.366 PRESSAVG: 364960 20.1497 17.4802 -68.2829 -35.5624 54.6421 0.831943 -18.6933 67.4878 39.0094 GPRESSAVG: 364960 13.7322 1.20232 -62.1631 -20.0421 62.9874 -7.0916 -25.3526 72.6575 36.6538 TIMING: 364960 CPU: 1105.49, 0.00289932/step Wall: 1105.49, 0.00289932/step, 0.108757 hours remaining, 207.468750 MB of memory in use. ENERGY: 364960 740.2014 2099.7732 2010.4940 120.6040 -206408.2868 17968.9035 112.8260 0.0000 34154.9909 -149200.4938 298.2840 -183355.4847 -149098.8446 299.1339 -13.9561 15.8873 555453.6426 37.9337 37.7911 PRESSURE: 365000 159.914 -50.0437 98.8207 -122.328 -183.238 -76.1432 33.0222 -96.0407 241.128 GPRESSURE: 365000 198.908 -72.6275 76.8779 -85.5726 -117.581 -4.24122 -41.4077 -143.76 228.151 PRESSAVG: 365000 -40.664 126.766 1.59385 53.5289 -17.6488 26.183 -38.3058 67.0095 -37.5971 GPRESSAVG: 365000 -31.2952 123.366 -8.12006 64.7128 -23.9092 18.8369 -37.6922 63.4457 -39.106 TIMING: 365000 CPU: 1105.6, 0.00293907/step Wall: 1105.6, 0.00293907/step, 0.110215 hours remaining, 207.468750 MB of memory in use. ENERGY: 365000 710.1294 2116.0705 1983.3760 110.3881 -206679.9282 18057.9664 114.4135 0.0000 34386.3075 -149201.2767 300.3042 -183587.5842 -149102.9094 299.0339 72.6013 103.1592 555578.3962 -31.9700 -31.4368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 365040 157.974 205.312 84.3825 193.076 -29.6769 204.318 -31.2014 42.3746 -1.75319 GPRESSURE: 365040 221.427 232.484 39.8103 132.288 -66.2047 211.143 -19.7647 47.3015 68.2733 PRESSAVG: 365040 54.0425 67.0248 17.5985 21.4787 -219.458 -14.7862 -60.9596 -102.001 240.076 GPRESSAVG: 365040 48.0975 78.5587 11.4696 8.7731 -213.148 -6.6512 -61.1123 -102.194 237.84 TIMING: 365040 CPU: 1105.74, 0.00347446/step Wall: 1105.74, 0.00347446/step, 0.130254 hours remaining, 207.593750 MB of memory in use. ENERGY: 365040 756.6829 2131.2521 1981.0289 116.3354 -206324.6508 17769.3076 115.3272 0.0000 34310.0267 -149144.6900 299.6380 -183454.7167 -149043.8364 298.8758 42.1814 74.4985 555744.3520 24.8869 24.2633 PRESSURE: 365080 -264.025 75.0589 -72.3929 102.746 -89.9516 -55.2876 -134.043 -130.334 156.977 GPRESSURE: 365080 -169.013 156.557 -131.882 39.7756 -77.9857 -26.3523 -120.273 -157.819 145.707 PRESSAVG: 365080 -69.4328 11.5103 52.4191 22.1311 -86.3997 92.9967 -45.928 -62.8113 164.279 GPRESSAVG: 365080 -61.4127 11.1007 57.8602 23.1388 -93.9332 87.4897 -44.3584 -58.9278 164.09 TIMING: 365080 CPU: 1105.86, 0.00294021/step Wall: 1105.86, 0.00294021/step, 0.110192 hours remaining, 207.593750 MB of memory in use. ENERGY: 365080 744.1117 2143.0450 1983.2342 121.5833 -206187.2162 17724.2026 117.0646 0.0000 34181.3860 -149172.5887 298.5145 -183353.9748 -149075.8115 298.5094 -65.6665 -33.7640 555978.8212 2.8154 2.9147 PRESSURE: 365120 -66.5643 31.3438 26.4196 60.0411 -319.539 8.44859 -31.8998 30.6633 -80.5063 GPRESSURE: 365120 -50.8487 14.6256 15.9423 3.25674 -257.137 -87.9369 23.9434 67.0764 -67.814 PRESSAVG: 365120 -9.05028 69.8016 -18.2142 106.277 -136.821 -70.4957 -70.9412 -79.4244 177.377 GPRESSAVG: 365120 -13.4542 70.3877 -15.2684 102.662 -134.588 -67.7961 -65.4469 -86.9424 179.114 TIMING: 365120 CPU: 1105.98, 0.00295831/step Wall: 1105.98, 0.00295831/step, 0.110838 hours remaining, 207.593750 MB of memory in use. ENERGY: 365120 714.7526 2086.7513 1995.6601 124.6113 -205607.7587 17306.3914 132.1516 0.0000 34006.6882 -149240.7523 296.9889 -183247.4404 -149140.2257 298.6337 -155.5365 -125.2666 556598.4029 10.5021 10.3572 PRESSURE: 365160 -125.735 -38.2454 74.9351 -34.0525 -150.721 -172.666 66.2665 -100.076 -81.1967 GPRESSURE: 365160 -15.1146 65.4341 126.959 -39.2055 -185.043 -191.849 -55.3486 -148.835 -56.6002 PRESSAVG: 365160 63.8684 -20.6521 -13.2105 -6.09325 -0.0383438 -111.943 -54.5332 -63.3885 32.4659 GPRESSAVG: 365160 62.5388 -17.9306 -8.72143 0.0956162 -2.03958 -113.433 -54.5571 -51.9628 36.3943 TIMING: 365160 CPU: 1106.1, 0.00295644/step Wall: 1106.1, 0.00295644/step, 0.110735 hours remaining, 207.593750 MB of memory in use. ENERGY: 365160 755.2479 2071.5872 1986.6521 106.3867 -206291.5890 17738.0739 122.5145 0.0000 34266.9502 -149244.1767 299.2618 -183511.1269 -149148.7820 298.2369 -119.2175 -85.5860 556483.7671 32.0986 32.2978 PRESSURE: 365200 -51.6986 65.0958 -225.28 39.641 -105.757 -110.597 -165.863 -40.46 -66.7273 GPRESSURE: 365200 -41.9504 16.523 -303.498 31.6602 -59.0517 -212.56 -215.699 -21.725 -22.0013 PRESSAVG: 365200 24.1963 36.348 -7.09664 21.199 -12.648 -230.775 23.1197 -154.44 4.99111 GPRESSAVG: 365200 27.7116 31.9055 -10.1235 22.2901 -10.3698 -227.432 10.4483 -164.853 1.42658 TIMING: 365200 CPU: 1106.22, 0.00293902/step Wall: 1106.22, 0.00293903/step, 0.11005 hours remaining, 207.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 365200 721.6811 2119.4874 1971.9664 116.7313 -206115.8943 17657.5815 116.2339 0.0000 34217.2890 -149194.9237 298.8281 -183412.2127 -149100.6770 298.8212 -74.7276 -41.0011 556173.5033 5.5131 6.2561 PRESSURE: 365240 228.739 8.02863 -84.662 -50.3408 -82.6894 16.6098 -85.4971 148.578 -127.695 GPRESSURE: 365240 266.705 120.935 -101.359 -92.1418 -62.1015 -53.5217 -50.0705 184.266 -77.5414 PRESSAVG: 365240 -16.3628 6.61051 -140.296 -34.4699 -134.247 -75.1906 -93.2136 22.5518 -10.8266 GPRESSAVG: 365240 -22.2126 10.3433 -151.24 -36.8481 -133.125 -82.9569 -79.2562 29.045 -6.40756 TIMING: 365240 CPU: 1106.33, 0.00295427/step Wall: 1106.33, 0.00295426/step, 0.110588 hours remaining, 207.699219 MB of memory in use. ENERGY: 365240 759.8221 2101.7552 1994.4926 126.3891 -206249.2148 17828.2334 101.4668 0.0000 34074.0924 -149262.9631 297.5775 -183337.0555 -149174.3241 298.6905 6.1183 42.3539 555964.0140 -53.8121 -53.9150 PRESSURE: 365280 -9.39057 183.589 27.3921 88.5865 -135.369 7.3856 86.7988 157.756 131.894 GPRESSURE: 365280 59.4472 113.196 -5.62258 67.7215 -102.032 33.8371 133.41 174.752 121.794 PRESSAVG: 365280 49.9047 129.292 -35.9657 53.9641 35.0025 -106.115 6.39784 34.4395 38.9777 GPRESSAVG: 365280 49.7903 130.976 -22.8037 52.0346 37.998 -109.098 4.66058 34.4804 34.4162 TIMING: 365280 CPU: 1106.45, 0.00290842/step Wall: 1106.45, 0.00290842/step, 0.10884 hours remaining, 207.699219 MB of memory in use. ENERGY: 365280 749.0178 2052.2194 1998.6067 117.8314 -206420.1833 17883.1098 106.9043 0.0000 34171.4694 -149341.0246 298.4279 -183512.4941 -149240.1298 298.4683 -4.2886 26.4029 556283.8117 41.2950 40.7348 PRESSURE: 365320 -162.361 48.14 -48.6048 24.8041 -15.084 137.413 -15.7308 210.802 -185.183 GPRESSURE: 365320 -191.293 62.0835 -65.8187 0.238442 36.4102 208.011 -86.0371 188.223 -111.052 PRESSAVG: 365320 -61.3502 72.5502 -136.988 2.59695 29.5832 53.9641 -96.48 175.174 -66.587 GPRESSAVG: 365320 -58.9935 70.5057 -147.605 1.76164 28.1181 63.1836 -105.032 175.178 -66.8434 TIMING: 365320 CPU: 1106.57, 0.00293593/step Wall: 1106.57, 0.00293593/step, 0.109837 hours remaining, 207.699219 MB of memory in use. ENERGY: 365320 724.4483 2089.3315 2006.6880 115.1001 -206422.6589 17646.9378 115.2838 0.0000 34213.7894 -149511.0800 298.7975 -183724.8694 -149410.2828 298.1456 -120.8760 -88.6451 556001.3027 -32.7847 -32.5729 PRESSURE: 365360 -237.658 -142.454 58.3969 -79.5583 203.237 48.225 52.2321 1.95118 257.851 GPRESSURE: 365360 -194.771 -111.025 40.6484 -32.064 241.381 -14.4188 57.2311 38.1058 275.614 PRESSAVG: 365360 -47.2909 28.1511 -7.26832 49.6759 35.8227 52.879 19.5756 65.0338 12.1988 GPRESSAVG: 365360 -42.8988 31.279 -3.42504 49.3755 33.1244 49.9025 24.4259 65.3377 10.8304 TIMING: 365360 CPU: 1106.69, 0.00296605/step Wall: 1106.69, 0.00296606/step, 0.110931 hours remaining, 207.699219 MB of memory in use. ENERGY: 365360 725.8731 2049.3152 1972.3355 113.9595 -206575.7713 17914.2818 118.2054 0.0000 34215.1202 -149466.6807 298.8092 -183681.8009 -149372.2850 298.1372 74.4765 107.4080 556289.9898 0.2436 0.3520 PRESSURE: 365400 49.0524 -57.5047 216.561 78.4108 -254.323 168.605 107.806 27.6982 -43.6498 GPRESSURE: 365400 67.3564 -5.12811 236.809 42.2996 -286.859 145.963 126.415 90.9396 58.3115 PRESSAVG: 365400 -104.879 -211.945 155.072 -110.566 109.374 145.161 91.6033 47.2238 -87.0948 GPRESSAVG: 365400 -111.385 -219.062 154.563 -101.414 109.987 142.471 91.373 49.1807 -82.5568 TIMING: 365400 CPU: 1106.8, 0.0029646/step Wall: 1106.8, 0.00296459/step, 0.110843 hours remaining, 207.699219 MB of memory in use. ENERGY: 365400 784.0994 2113.6074 1974.8316 109.6114 -206438.6666 17816.5640 126.5865 0.0000 34142.1804 -149371.1860 298.1722 -183513.3664 -149279.4401 297.4518 -82.9734 -53.7304 557366.2820 -27.5333 -27.9849 PRESSURE: 365440 -40.7544 -113.425 306.272 23.4632 -90.0325 80.7783 145.506 -110.42 -69.1931 GPRESSURE: 365440 -17.1342 30.3821 317.706 2.84592 -45.7876 112.065 153.168 -72.1702 -37.1378 PRESSAVG: 365440 143.167 -130.251 162.373 14.5102 -20.1295 110.768 20.5011 -69.1434 -98.2334 GPRESSAVG: 365440 145.639 -125.542 166.396 9.68323 -20.1111 105.063 24.0716 -68.5284 -101.831 TIMING: 365440 CPU: 1106.92, 0.00296365/step Wall: 1106.92, 0.00296365/step, 0.110775 hours remaining, 207.699219 MB of memory in use. ENERGY: 365440 717.5122 2153.7201 1993.8050 113.4441 -206477.3418 17886.5349 120.6384 0.0000 34120.1916 -149371.4955 297.9801 -183491.6871 -149275.5304 298.3351 -66.6600 -33.3532 557871.2357 8.2682 7.8989 PRESSURE: 365480 82.7955 -131.243 211.999 -30.0505 217.146 44.7667 45.1297 -89.3022 289.104 GPRESSURE: 365480 129.084 -227.519 214.435 -75.6845 232.378 -21.5468 49.9079 -29.3166 325.141 PRESSAVG: 365480 -26.7251 -63.5941 94.3256 56.0637 111.532 70.0335 -52.4059 -94.7026 50.9305 GPRESSAVG: 365480 -28.6464 -66.676 94.9542 58.181 109.877 78.4927 -49.1588 -96.3433 53.8353 TIMING: 365480 CPU: 1107.04, 0.002945/step Wall: 1107.04, 0.00294499/step, 0.110045 hours remaining, 207.699219 MB of memory in use. ENERGY: 365480 724.2463 2118.9633 1985.1145 143.5188 -206628.4219 18030.6686 114.7493 0.0000 34161.3925 -149349.7686 298.3399 -183511.1612 -149256.2257 298.0634 196.3484 228.8676 556950.6837 45.2459 45.0220 PRESSURE: 365520 -149.37 139.933 239.38 170.054 -231.459 21.6192 74.0734 2.77689 -16.3268 GPRESSURE: 365520 -151.287 104.697 281.551 64.2624 -123.221 29.6268 110.674 58.4616 -14.303 PRESSAVG: 365520 -18.4148 -69.8842 194.062 -8.36843 -10.3804 -14.2013 4.0417 -94.6306 85.7236 GPRESSAVG: 365520 -17.7324 -80.1537 199.082 -9.5761 -2.64033 -19.2271 -5.82581 -98.688 77.492 TIMING: 365520 CPU: 1107.16, 0.00290831/step Wall: 1107.16, 0.00290831/step, 0.108642 hours remaining, 207.699219 MB of memory in use. ENERGY: 365520 782.4677 2085.3558 2010.6913 114.3138 -206453.2723 17681.8069 121.1957 0.0000 34249.3397 -149408.1015 299.1080 -183657.4411 -149307.9367 300.0428 -132.3851 -96.2704 557046.4722 18.9761 19.0397 PRESSURE: 365560 -43.7994 -27.5256 80.4822 -6.61509 -33.8219 -185.802 -13.923 -139.302 57.0861 GPRESSURE: 365560 -25.3122 -16.4969 58.4377 59.7296 29.7676 -188.513 -30.7436 -100.849 71.7696 PRESSAVG: 365560 -100.134 86.2838 226.034 105.807 74.2798 -46.251 94.6392 -27.5306 92.0027 GPRESSAVG: 365560 -98.1881 94.991 218.11 112.874 69.2536 -47.1973 99.0357 -22.5861 95.8838 TIMING: 365560 CPU: 1107.27, 0.00291958/step Wall: 1107.27, 0.00291958/step, 0.10903 hours remaining, 207.699219 MB of memory in use. ENERGY: 365560 734.7306 2051.9151 1989.8768 119.9794 -206440.5251 17848.4624 113.0495 0.0000 34151.7722 -149430.7392 298.2559 -183582.5114 -149337.4225 298.6481 -6.8451 25.4083 557188.4678 22.0495 22.3164 PRESSURE: 365600 57.8379 -156.974 -64.4618 -142.14 -20.1502 -165.576 -39.4359 -47.1556 197.553 GPRESSURE: 365600 52.1094 -65.1176 -85.0671 -181.296 69.9383 -222.061 -30.0543 -42.3189 210.942 PRESSAVG: 365600 -60.0885 108.373 40.7738 124.971 4.60945 -197.579 -1.29005 -111.57 91.4197 GPRESSAVG: 365600 -65.6691 112.052 43.8588 119.356 7.17343 -194.059 -6.90442 -112.715 94.1842 TIMING: 365600 CPU: 1107.39, 0.00291118/step Wall: 1107.39, 0.00291118/step, 0.108684 hours remaining, 207.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 365600 730.9499 2047.4882 1994.9856 103.1234 -206584.5874 18084.2366 114.0422 0.0000 34170.4069 -149339.3545 298.4187 -183509.7614 -149248.7730 298.7283 78.4136 110.9965 557163.0779 11.9802 11.8962 PRESSURE: 365640 -109.228 153.966 132.074 141.804 -30.9015 -96.231 273.213 50.7056 -195.978 GPRESSURE: 365640 -57.2233 177.113 101.71 189.354 25.4773 -118.469 256.399 43.5374 -218.829 PRESSAVG: 365640 -65.9983 43.3351 -30.8545 48.4281 -3.93531 -130.296 54.8651 5.79005 27.4006 GPRESSAVG: 365640 -60.4358 44.8283 -35.8747 45.1547 -13.3658 -127.324 63.1133 8.13681 29.4155 TIMING: 365640 CPU: 1107.51, 0.0029696/step Wall: 1107.51, 0.0029696/step, 0.110832 hours remaining, 207.699219 MB of memory in use. ENERGY: 365640 741.5317 2070.5665 1966.9962 134.3199 -206203.1941 17554.8957 121.5505 0.0000 34291.0831 -149322.2506 299.4726 -183613.3337 -149223.6792 299.1033 -112.0359 -83.5251 557490.8768 -14.1776 -14.7954 PRESSURE: 365680 93.9429 -202.992 -64.9184 -248.645 18.7874 -17.2136 99.5743 128.534 -174.873 GPRESSURE: 365680 134.989 -180.143 -94.7878 -280.81 36.5291 -43.3646 72.4033 168.189 -123.059 PRESSAVG: 365680 -134.586 -2.38803 -33.5835 -28.7418 17.7752 -98.0034 123.463 57.7202 -8.47319 GPRESSAVG: 365680 -133.465 -3.96207 -35.2105 -26.5692 22.549 -95.3228 122.985 59.346 -13.0829 TIMING: 365680 CPU: 1107.63, 0.00293699/step Wall: 1107.63, 0.00293699/step, 0.109582 hours remaining, 207.699219 MB of memory in use. ENERGY: 365680 712.4390 2117.0012 1967.0244 115.3377 -206306.8648 17789.2537 113.0163 0.0000 34170.6954 -149322.0973 298.4212 -183492.7927 -149224.0622 298.4831 -20.7142 16.1532 557429.6186 -41.7613 -41.3331 PRESSURE: 365720 -167.225 -39.338 -56.8322 -98.1634 -210.1 116.761 114.698 224.083 55.8805 GPRESSURE: 365720 -162.763 2.56171 -185.143 -148.646 -109.035 172.502 174.155 196.403 42.7526 PRESSAVG: 365720 35.3654 -71.7879 -26.3331 -134.217 -7.08019 -87.9794 132.006 27.1621 103.073 GPRESSAVG: 365720 35.4317 -75.2771 -20.8897 -128.244 -10.6012 -91.1918 128.926 21.7079 106.226 TIMING: 365720 CPU: 1107.74, 0.00294528/step Wall: 1107.74, 0.00294528/step, 0.109859 hours remaining, 207.699219 MB of memory in use. ENERGY: 365720 780.2850 2019.3791 2009.6441 111.1064 -206540.5230 17960.7711 116.6313 0.0000 34234.1702 -149308.5358 298.9755 -183542.7060 -149212.7805 298.0839 -107.1480 -76.3483 557366.6066 43.7860 43.6855 PRESSURE: 365760 157.224 -67.1948 248.124 -50.4464 -112.334 -115.171 343.468 -112.726 4.01369 GPRESSURE: 365760 162.929 -74.607 232.518 -54.8176 -71.9114 -174.626 386.905 -20.3639 57.2023 PRESSAVG: 365760 -110.722 7.65659 -53.3371 -9.4718 -6.92397 -6.79704 88.7896 44.1156 99.7109 GPRESSAVG: 365760 -114.501 6.79119 -54.2855 -16.0332 -4.39147 -8.29632 96.0987 45.1239 100.923 TIMING: 365760 CPU: 1107.86, 0.00295429/step Wall: 1107.86, 0.00295429/step, 0.110162 hours remaining, 207.699219 MB of memory in use. ENERGY: 365760 725.4057 2043.3177 2004.1109 126.1052 -206390.7672 18016.7857 116.7419 0.0000 34104.7242 -149253.5759 297.8450 -183358.3001 -149152.4186 298.5881 16.3013 49.4067 557638.6432 -5.9783 -5.9900 PRESSURE: 365800 69.6983 16.8631 60.0022 71.9133 -193.584 -118.799 79.5403 -122.326 68.8803 GPRESSURE: 365800 75.3202 84.4647 17.2294 53.3169 -124.38 -104.385 145.306 -52.6972 95.7981 PRESSAVG: 365800 136.607 -76.5519 105.712 -25.6009 -148.271 33.4135 167.411 29.7922 -45.5276 GPRESSAVG: 365800 142.255 -72.2415 104.527 -26.0271 -150.363 32.4218 154.698 17.9602 -50.617 TIMING: 365800 CPU: 1107.98, 0.00293571/step Wall: 1107.98, 0.00293571/step, 0.109437 hours remaining, 207.699219 MB of memory in use. ENERGY: 365800 721.4812 2090.2777 1992.9257 112.1145 -206644.4301 18063.4993 110.8169 0.0000 34289.7651 -149263.5496 299.4610 -183553.3147 -149162.3659 298.0093 -18.3350 15.5796 557680.1652 -19.0640 -19.5750 PRESSURE: 365840 0.732152 -24.1291 -10.5837 31.9478 156.656 202.154 -36.3342 207.414 214.724 GPRESSURE: 365840 53.5997 8.73836 -66.7137 -24.6037 166.621 179.376 -13.0519 216.944 246.52 PRESSAVG: 365840 -89.1664 -12.8651 -25.8591 34.3188 0.306541 -46.7262 -34.1985 -51.4798 138.723 GPRESSAVG: 365840 -94.8332 -11.4961 -23.1218 38.8754 4.33475 -49.6357 -20.1173 -34.2294 140.369 TIMING: 365840 CPU: 1108.1, 0.00291068/step Wall: 1108.1, 0.00291068/step, 0.108471 hours remaining, 207.699219 MB of memory in use. ENERGY: 365840 709.8525 2061.1768 2010.1682 123.9430 -206584.1704 18155.1098 108.3515 0.0000 34231.1288 -149184.4398 298.9490 -183415.5686 -149084.2310 298.7490 124.0374 155.5802 557381.8338 16.6211 16.6235 PRESSURE: 365880 -277.365 -198.649 44.0642 -240.305 99.1077 87.7264 15.323 163.626 -161.545 GPRESSURE: 365880 -254.854 -230.074 39.7695 -205.984 158.394 62.1582 55.1443 153.021 -137.461 PRESSAVG: 365880 -70.4257 111.515 42.5509 130.285 101.271 61.3229 6.96133 97.9497 -0.801013 GPRESSAVG: 365880 -68.9916 108.028 42.7401 123.93 101.027 65.2576 -14.7677 93.1172 -1.37174 TIMING: 365880 CPU: 1108.22, 0.00297004/step Wall: 1108.22, 0.00297004/step, 0.110651 hours remaining, 207.699219 MB of memory in use. ENERGY: 365880 751.3916 2033.4425 1990.6890 103.7461 -206437.2218 17947.9639 106.1310 0.0000 34379.8908 -149123.9670 300.2481 -183503.8578 -149028.6440 299.5949 -113.2674 -77.9739 557398.7142 10.0147 10.2212 PRESSURE: 365920 -187.435 48.8006 -70.3413 -66.9388 -61.8266 -145.781 -64.4635 -15.193 3.55671 GPRESSURE: 365920 -119.062 31.9794 -158.96 -34.4264 -46.3435 -153.982 -14.0634 -17.4548 7.01029 PRESSAVG: 365920 -76.5241 -3.92974 52.2398 -95.4693 52.594 -92.8418 32.1163 40.3034 -20.6108 GPRESSAVG: 365920 -83.3262 -5.63209 42.6213 -94.6967 55.6915 -89.1759 45.8161 35.7289 -17.399 TIMING: 365920 CPU: 1108.33, 0.00294295/step Wall: 1108.33, 0.00294295/step, 0.109609 hours remaining, 207.699219 MB of memory in use. ENERGY: 365920 711.2432 2064.9095 1993.8953 104.4695 -206713.6495 17976.9565 116.5686 0.0000 34599.8400 -149145.7669 302.1690 -183745.6070 -149053.0699 300.2225 -81.9017 -52.7984 557211.9085 -14.8470 -15.0112 PRESSURE: 365960 -125.932 188.231 -208.441 98.8966 64.5693 48.9642 -99.3711 4.59871 51.852 GPRESSURE: 365960 -117.465 173.293 -215.233 51.1306 95.8696 50.1088 -103.79 -40.2576 116.096 PRESSAVG: 365960 -161.969 1.96504 -134.151 -98.9567 4.56441 -13.2235 -70.7134 31.2301 74.305 GPRESSAVG: 365960 -159.327 7.66756 -129.765 -97.964 4.44782 -19.1728 -77.509 37.369 72.1348 TIMING: 365960 CPU: 1108.45, 0.00296926/step Wall: 1108.45, 0.00296926/step, 0.110555 hours remaining, 207.699219 MB of memory in use. ENERGY: 365960 735.5357 2060.2364 1986.9387 123.0666 -206474.5655 18011.0343 114.3366 0.0000 34362.6490 -149080.7684 300.0976 -183443.4173 -148974.3652 299.7041 -3.1702 31.5002 557481.7233 -27.6998 -27.5814 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 366000 WRITING COORDINATES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 366000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366000 3.69061 -164.708 99.7798 -177.852 -55.0828 122.637 250.021 -31.3672 -62.1169 GPRESSURE: 366000 42.3493 -158.019 89.3981 -98.7837 -31.7887 82.2025 290.307 -56.2435 -31.782 PRESSAVG: 366000 -40.0841 -91.1778 -83.4697 -141.726 82.4353 155.408 68.7521 40.4654 -15.7282 GPRESSAVG: 366000 -31.4971 -99.2258 -82.0609 -138.563 76.4525 155.31 68.5376 35.6959 -19.4958 TIMING: 366000 CPU: 1108.66, 0.00531433/step Wall: 1108.66, 0.00531432/step, 0.197811 hours remaining, 207.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 366000 756.9264 2074.0723 1973.9152 122.3079 -206372.4913 17949.2288 117.0909 0.0000 34290.3201 -149088.6298 299.4659 -183378.9499 -148988.5653 299.5231 -37.8364 -7.0738 557384.0319 8.8743 8.4865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 366000 PRESSURE: 366040 -116.196 -153.374 31.5731 -67.3262 59.3254 294.882 101.237 188.67 -181.701 GPRESSURE: 366040 -41.8105 -148.845 98.1687 -30.5087 71.6277 359.557 92.1467 226.567 -163.085 PRESSAVG: 366040 88.21 -20.1068 -52.8717 4.59659 -24.5043 122.177 56.6801 -13.3831 17.3597 GPRESSAVG: 366040 85.6328 -20.1507 -60.4053 5.40315 -25.4841 118.814 73.0608 0.683959 20.5478 TIMING: 366040 CPU: 1108.79, 0.00302871/step Wall: 1108.79, 0.00302871/step, 0.112702 hours remaining, 207.757812 MB of memory in use. ENERGY: 366040 714.6787 2039.3561 2001.6449 107.8997 -206325.5929 17791.2910 109.8254 0.0000 34392.8242 -149168.0728 300.3611 -183560.8970 -149073.4296 299.3316 -79.5240 -44.4227 557112.4971 27.0218 26.8988 PRESSURE: 366080 -53.5665 -74.2727 55.6391 97.8684 53.652 208.697 93.7053 94.284 61.4851 GPRESSURE: 366080 -21.1799 -70.4422 25.9814 74.0161 77.8236 220.458 125.07 75.5377 105.363 PRESSAVG: 366080 53.0736 -112.842 101.39 35.4277 60.6952 236.624 142.226 121.866 -200.077 GPRESSAVG: 366080 50.4 -108.858 112.044 31.7237 59.7705 246.302 130.321 105.896 -195.61 TIMING: 366080 CPU: 1108.9, 0.00292625/step Wall: 1108.9, 0.00292625/step, 0.108857 hours remaining, 207.757812 MB of memory in use. ENERGY: 366080 786.2837 2058.8967 1996.1278 102.7384 -206234.5533 17944.6666 123.5810 0.0000 34133.2812 -149088.9779 298.0944 -183222.2590 -148995.7211 299.2082 20.5235 54.0023 557645.4140 -28.7694 -28.4798 PRESSURE: 366120 154.873 -72.9652 123.092 87.4203 89.2665 206.183 164.284 87.1294 -27.4611 GPRESSURE: 366120 189.374 -109.013 134.999 134.939 175.978 250.162 110.249 32.755 -36.8365 PRESSAVG: 366120 163.681 -69.7171 63.5399 100.726 -125.354 170.952 111.311 57.3042 20.3242 GPRESSAVG: 366120 166.136 -66.1974 64.3294 94.4469 -124.287 166.43 107.802 66.8105 16.8864 TIMING: 366120 CPU: 1109.02, 0.00290568/step Wall: 1109.02, 0.00290568/step, 0.108059 hours remaining, 207.757812 MB of memory in use. ENERGY: 366120 708.4459 2040.7815 1973.3257 123.8152 -206213.4916 17909.0488 122.3958 0.0000 34345.1426 -148990.5362 299.9447 -183335.6788 -148888.8687 299.6753 72.2262 109.5052 557485.2680 19.5504 19.5782 PRESSURE: 366160 226.069 38.4969 115.915 103.828 -19.8674 206.175 110.403 105.119 82.0499 GPRESSURE: 366160 241.436 16.159 227.612 146.541 1.49363 285.652 33.614 41.639 141.689 PRESSAVG: 366160 48.8783 -102.456 111.92 3.16189 3.65861 165.858 130.301 43.7838 -97.8176 GPRESSAVG: 366160 45.7613 -101.291 109.633 6.90431 6.84099 177.756 133.145 36.9411 -96.596 TIMING: 366160 CPU: 1109.13, 0.00290144/step Wall: 1109.13, 0.00290144/step, 0.107869 hours remaining, 207.757812 MB of memory in use. ENERGY: 366160 696.3768 2045.2690 1997.7886 104.0097 -205835.0833 17701.7904 111.0689 0.0000 34210.0512 -148968.7287 298.7649 -183178.7799 -148865.5367 299.2286 96.0838 128.2062 557131.7018 -15.0936 -14.6646 PRESSURE: 366200 29.2808 12.3257 -45.9954 32.5979 178.56 15.0835 -53.4243 -30.9923 -88.5781 GPRESSURE: 366200 58.2911 -25.353 -28.219 55.7064 198.521 104.482 -40.8647 -129.066 -36.9954 PRESSAVG: 366200 54.7467 56.9247 0.875751 105.564 -41.1473 101.913 -14.8392 20.794 -131.267 GPRESSAVG: 366200 58.9262 49.5834 6.53172 107.143 -42.2332 94.1747 -17.427 20.0881 -135.284 TIMING: 366200 CPU: 1109.25, 0.00291695/step Wall: 1109.25, 0.00291695/step, 0.108413 hours remaining, 207.960938 MB of memory in use. ENERGY: 366200 726.7283 2100.5719 1988.8814 130.7247 -206089.3111 17800.7027 110.6419 0.0000 34299.5853 -148931.4749 299.5468 -183231.0602 -148834.5654 299.2986 39.7542 73.2724 556960.6417 -39.2225 -39.5303 PRESSURE: 366240 28.5037 -17.0801 -103.198 -9.99728 224.411 23.1811 -82.0048 50.4447 167.616 GPRESSURE: 366240 115.477 -14.1882 -67.589 65.1938 218.618 10.7444 -135.725 94.6796 186.947 PRESSAVG: 366240 -24.2275 -42.0035 -38.5849 -37.7377 63.0515 118.655 -30.5213 118.719 86.3901 GPRESSAVG: 366240 -23.6766 -37.397 -36.9377 -30.138 65.5764 111.519 -29.5484 125.027 84.0246 TIMING: 366240 CPU: 1109.37, 0.00290605/step Wall: 1109.37, 0.00290605/step, 0.107976 hours remaining, 207.960938 MB of memory in use. ENERGY: 366240 711.8397 2086.8649 1972.7275 108.4948 -206387.9558 17909.4462 105.2525 0.0000 34510.1471 -148983.1830 301.3857 -183493.3302 -148889.5670 300.5522 140.1768 173.6807 556525.5302 41.7380 41.9748 PRESSURE: 366280 -45.2974 -46.7723 -228.423 -56.4557 -260.04 -201.547 -142.098 -142.123 -224.096 GPRESSURE: 366280 -50.189 -68.5016 -200.803 -3.29954 -222.653 -162.464 -137.856 -27.2564 -157.814 PRESSAVG: 366280 -21.2689 -45.42 -67.2604 -31.8938 -16.6665 -97.774 -13.8817 -44.3786 56.9408 GPRESSAVG: 366280 -24.2905 -44.5504 -77.3387 -46.8427 -15.089 -95.3288 -9.1388 -45.064 57.0427 TIMING: 366280 CPU: 1109.48, 0.00287994/step Wall: 1109.48, 0.00287994/step, 0.106974 hours remaining, 207.960938 MB of memory in use. ENERGY: 366280 736.7077 2099.7012 1995.5318 118.2865 -205982.1857 17611.8639 116.5107 0.0000 34323.2906 -148980.2933 299.7538 -183303.5839 -148881.7511 300.0811 -176.4779 -143.5519 557102.6788 6.3351 5.8877 PRESSURE: 366320 -136.138 74.3332 -173.73 48.5537 -128.547 -86.3081 -128.881 -53.7477 75.6222 GPRESSURE: 366320 -105.267 26.6768 -152.547 80.7066 -120.425 -84.0053 -160.474 -31.3502 138.477 PRESSAVG: 366320 5.68839 -21.1882 -136.18 -50.145 -43.4014 -12.6561 -60.2915 11.747 62.0649 GPRESSAVG: 366320 6.2554 -25.2245 -130.268 -42.7914 -42.4084 -15.7239 -64.3827 17.7037 62.4792 TIMING: 366320 CPU: 1109.6, 0.00291206/step Wall: 1109.6, 0.00291206/step, 0.108134 hours remaining, 207.960938 MB of memory in use. ENERGY: 366320 715.0117 2085.5299 1985.1228 110.3482 -206055.1305 17642.5698 121.8824 0.0000 34427.5744 -148967.0913 300.6646 -183394.6657 -148862.8793 299.4492 -63.0207 -29.0717 557022.4539 8.1173 8.7754 PRESSURE: 366360 -40.8295 -43.5039 83.5479 -88.1279 -289.235 -80.0221 104.761 -89.6606 -184.034 GPRESSURE: 366360 -24.0967 -99.3181 168.193 -6.84163 -245.677 -40.8417 10.1929 -103.851 -145.75 PRESSAVG: 366360 -157.176 95.4538 -13.5829 59.1009 -84.0944 -53.2128 20.3685 -40.2049 134.353 GPRESSAVG: 366360 -159.977 87.082 -15.731 56.9825 -88.9803 -52.8017 17.5884 -46.8816 139.989 TIMING: 366360 CPU: 1109.72, 0.00291159/step Wall: 1109.72, 0.00291159/step, 0.108085 hours remaining, 207.960938 MB of memory in use. ENERGY: 366360 748.3678 2053.8780 1971.0144 113.2519 -205855.9925 17593.9471 125.2033 0.0000 34224.8327 -149025.4974 298.8940 -183250.3301 -148926.5839 298.7493 -171.3661 -138.5080 556494.5066 -35.6393 -36.3228 PRESSURE: 366400 136.954 -28.7533 -78.5662 -20.4505 -129.495 71.5171 -119.25 12.6402 -51.1551 GPRESSURE: 366400 161.266 -27.8766 -160.744 -65.9535 -104.688 11.142 -88.6922 55.3162 3.01919 PRESSAVG: 366400 24.9519 11.9448 -3.17104 -12.9719 -189.872 20.7191 -12.749 -22.1874 177.254 GPRESSAVG: 366400 34.381 18.5204 -7.04513 -3.52553 -193.932 22.1704 -9.61875 -17.1061 173.985 TIMING: 366400 CPU: 1109.83, 0.00296487/step Wall: 1109.83, 0.00296487/step, 0.11003 hours remaining, 207.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 366400 741.1942 2102.6571 1983.4575 102.9134 -205998.8733 17741.7968 113.8056 0.0000 34191.1070 -149021.9417 298.5994 -183213.0487 -148927.3645 298.6403 -14.5653 19.8656 556525.0689 4.1112 4.8115 PRESSURE: 366440 -107.193 -98.3352 215.395 -69.0329 -125.705 -4.43679 87.608 -58.9457 119.284 GPRESSURE: 366440 -97.0011 -38.0757 159.554 -95.4455 -68.2991 -6.92909 60.2713 -48.9513 145.769 PRESSAVG: 366440 -68.8408 -18.0197 118.421 6.54816 -23.0443 19.1804 15.4781 -51.4534 139.924 GPRESSAVG: 366440 -78.3579 -10.0255 123.663 -7.28855 -16.7716 22.5172 4.25878 -54.4478 142.882 TIMING: 366440 CPU: 1109.95, 0.0029645/step Wall: 1109.95, 0.0029645/step, 0.109983 hours remaining, 207.960938 MB of memory in use. ENERGY: 366440 735.5711 2100.3070 2006.8514 106.4739 -205834.1547 17671.1752 112.4402 0.0000 34097.5663 -149003.7696 297.7825 -183101.3359 -148910.5546 299.2610 -37.8709 -6.5104 556877.5033 16.0130 15.9175 PRESSURE: 366480 -273.318 -3.14753 56.4521 15.2952 -106.844 108.169 -8.42741 47.8938 -91.2158 GPRESSURE: 366480 -261.236 -36.7151 49.8437 -5.45435 -6.64165 52.1469 17.9383 135.419 -93.69 PRESSAVG: 366480 -99.7248 -33.2997 251.783 -5.40784 36.0566 56.5993 143.244 22.4644 -2.5765 GPRESSAVG: 366480 -94.8591 -47.9291 247.431 12.2171 33.1383 59.3774 153.944 16.0328 -4.96937 TIMING: 366480 CPU: 1110.07, 0.00296478/step Wall: 1110.07, 0.00296478/step, 0.10996 hours remaining, 207.960938 MB of memory in use. ENERGY: 366480 733.3088 2118.1549 1987.5077 113.6152 -206076.2209 17716.3224 120.2699 0.0000 34294.6839 -148992.3580 299.5040 -183287.0419 -148896.1932 299.6358 -157.1259 -120.5225 556944.7844 -22.0816 -22.2301 PRESSURE: 366520 32.7119 -221.538 52.1182 -257.53 65.4688 41.8146 70.5773 9.94476 -109.73 GPRESSURE: 366520 77.9545 -170.131 -0.241248 -207.272 81.4495 12.2402 40.2452 -37.8981 -67.7844 PRESSAVG: 366520 -90.2275 -118.61 -69.0027 -122.888 105.134 84.7586 -85.1388 17.5287 -50.3881 GPRESSAVG: 366520 -95.2402 -109.146 -66.9204 -141.13 115.539 83.7443 -77.21 14.5646 -55.2388 TIMING: 366520 CPU: 1110.19, 0.00290741/step Wall: 1110.19, 0.00290741/step, 0.1078 hours remaining, 207.960938 MB of memory in use. ENERGY: 366520 707.5929 2158.3451 1977.3915 107.2204 -205984.7509 17658.3307 119.2428 0.0000 34219.9136 -149036.7140 298.8510 -183256.6276 -148942.9252 300.0323 -3.8497 30.5399 556424.5057 -11.8272 -11.6466 PRESSURE: 366560 -138.09 181.031 -169.02 146.284 -320.462 14.0005 -83.0806 -46.4092 -75.6232 GPRESSURE: 366560 -90.7137 96.0964 -159.938 164.69 -255.477 -21.1706 -99.3865 18.9703 -83.8519 PRESSAVG: 366560 117.488 -58.1011 -26.0204 -101.629 -117.77 62.0633 9.19923 17.2352 -72.3219 GPRESSAVG: 366560 120.013 -50.124 -26.6945 -102.412 -127.554 57.5139 -5.73381 21.8218 -66.3001 TIMING: 366560 CPU: 1110.3, 0.00291204/step Wall: 1110.3, 0.00291204/step, 0.10794 hours remaining, 207.960938 MB of memory in use. ENERGY: 366560 731.8546 2116.0608 1990.8901 134.8768 -205809.6248 17598.3200 113.8804 0.0000 34181.4250 -148942.3170 298.5149 -183123.7420 -148856.9508 299.9062 -178.0586 -143.3475 557431.1911 -24.2013 -24.6135 PRESSURE: 366600 77.8029 97.9803 -36.5549 80.7634 -99.9101 -4.74621 104.017 -74.9778 197.631 GPRESSURE: 366600 144.801 99.3083 -1.91697 54.6115 -73.6886 8.27386 164.473 -58.5392 208.54 PRESSAVG: 366600 15.1706 47.9097 -112.188 28.7825 -180.948 71.9325 9.56237 -4.41598 241.98 GPRESSAVG: 366600 11.8821 32.6436 -109.32 46.5186 -181.52 85.3646 15.8994 -16.6319 244.429 TIMING: 366600 CPU: 1110.42, 0.00293755/step Wall: 1110.42, 0.00293755/step, 0.108852 hours remaining, 207.960938 MB of memory in use. ENERGY: 366600 739.5677 2080.3574 1978.3989 107.7559 -206140.4711 17947.6508 113.8228 0.0000 34210.6297 -148962.2878 298.7699 -183172.9175 -148873.8143 299.8480 58.5078 93.2173 556179.8439 25.4012 24.9304 PRESSURE: 366640 -47.4461 114.172 -15.7303 69.8479 127.873 164.285 30.7065 172.32 87.8276 GPRESSURE: 366640 -13.4992 81.5023 60.7505 -12.9172 193.11 197.023 59.6652 95.3297 84.1888 PRESSAVG: 366640 4.65531 99.5642 -9.51596 59.5564 -66.2807 32.7297 86.9365 -15.2535 22.5015 GPRESSAVG: 366640 11.5738 108.126 -14.3709 48.0692 -64.2306 30.6268 82.8556 -17.492 14.0004 TIMING: 366640 CPU: 1110.54, 0.00289477/step Wall: 1110.54, 0.00289477/step, 0.107235 hours remaining, 207.960938 MB of memory in use. ENERGY: 366640 718.3582 2056.3600 1992.4532 105.1121 -206181.9473 17896.8387 111.1152 0.0000 34239.6557 -149062.0543 299.0234 -183301.7100 -148961.5370 299.0819 56.0849 87.9331 556221.3637 -13.0413 -12.8854 PRESSURE: 366680 57.2745 400.546 221.899 354.68 100.333 -91.7582 210.066 -71.8024 -292.889 GPRESSURE: 366680 82.2967 413.123 266.467 292.878 120.889 -51.7541 130.059 -35.9096 -245.952 PRESSAVG: 366680 74.8158 145.083 87.6244 100.865 1.90643 70.6822 104.482 85.469 -205.37 GPRESSAVG: 366680 69.613 134.737 92.9957 105.335 5.19119 67.1711 111.745 101.192 -204.496 TIMING: 366680 CPU: 1110.65, 0.00289586/step Wall: 1110.65, 0.00289586/step, 0.107243 hours remaining, 207.960938 MB of memory in use. ENERGY: 366680 737.1463 2018.1980 2010.7486 116.8899 -206121.4145 17835.4658 116.1468 0.0000 34275.7761 -149011.0430 299.3389 -183286.8191 -148922.1131 299.3934 -45.0938 -14.2555 556890.0583 -42.8824 -43.2305 PRESSURE: 366720 -164.766 -159.209 -91.6772 -160.807 78.7403 58.609 -116.597 91.0432 -105.258 GPRESSURE: 366720 -140.372 -120.733 -1.92437 -108.683 185.039 -25.1956 -85.9984 67.0013 -139.052 PRESSAVG: 366720 178.228 136.736 98.3017 111.078 94.37 -26.7392 68.3838 5.80676 -94.2147 GPRESSAVG: 366720 186.391 132.273 104.383 116.512 84.0306 -37.4193 63.9076 5.72484 -92.5956 TIMING: 366720 CPU: 1110.77, 0.00296905/step Wall: 1110.77, 0.00296906/step, 0.109921 hours remaining, 207.960938 MB of memory in use. ENERGY: 366720 722.8553 2059.4887 1998.1793 127.1492 -206035.3574 17779.5828 116.0066 0.0000 34223.5911 -149008.5044 298.8831 -183232.0955 -148914.2965 299.0588 -63.7612 -31.4617 556740.8948 59.4612 59.2754 PRESSURE: 366760 52.2192 91.4175 -114.229 110.851 -47.2962 49.0656 -135.176 74.4984 -275.27 GPRESSURE: 366760 71.981 97.7587 -110.151 139.708 -45.5059 141.141 -155.551 91.9939 -190.579 PRESSAVG: 366760 25.2839 44.511 -15.4383 51.1698 163.626 -69.6557 -34.4252 -28.3798 -177.976 GPRESSAVG: 366760 17.3285 57.4339 -22.96 43.2853 169.502 -55.9961 -28.8134 -42.8214 -176.081 TIMING: 366760 CPU: 1110.89, 0.00295035/step Wall: 1110.89, 0.00295035/step, 0.109196 hours remaining, 207.960938 MB of memory in use. ENERGY: 366760 695.1463 2052.5055 2010.2367 104.3915 -205872.6814 17615.6643 116.2040 0.0000 34298.3753 -148980.1579 299.5362 -183278.5331 -148874.9698 300.1912 -90.1155 -54.7012 556955.9330 3.6445 3.5833 PRESSURE: 366800 -189.608 -146.628 39.6543 -131.62 -356.864 -22.6673 32.043 -74.6602 -299.696 GPRESSURE: 366800 -133.228 -218.997 92.574 -118.024 -330.427 -71.4736 34.2242 -38.2079 -279.861 PRESSAVG: 366800 12.4843 -55.4653 8.29766 -36.8883 -65.4082 -13.4756 -0.854377 -20.5024 7.94143 GPRESSAVG: 366800 15.343 -59.7255 4.38394 -42.6755 -61.0686 -17.1816 4.93474 -7.50914 0.440124 TIMING: 366800 CPU: 1111.01, 0.00293458/step Wall: 1111.01, 0.00293458/step, 0.10858 hours remaining, 207.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 366800 770.7629 2039.2456 2014.4913 113.2608 -205922.0382 17479.7164 119.6795 0.0000 34400.6490 -148984.2327 300.4294 -183384.8817 -148886.9537 299.9363 -282.0558 -247.8390 557972.9105 -14.9942 -15.0952 PRESSURE: 366840 33.9266 59.008 -37.0843 103.586 27.5445 6.06453 -42.0217 -81.9071 69.2763 GPRESSURE: 366840 89.8627 132.444 64.815 76.4021 26.8002 -31.0206 -64.108 -120.311 100.28 PRESSAVG: 366840 -22.8735 30.2815 22.2947 53.9296 -41.3837 33.0072 20.0317 -56.405 88.4792 GPRESSAVG: 366840 -25.749 25.8668 19.2314 60.1316 -46.581 36.0674 0.434007 -65.4924 95.9848 TIMING: 366840 CPU: 1111.13, 0.0029487/step Wall: 1111.13, 0.0029487/step, 0.109069 hours remaining, 207.960938 MB of memory in use. ENERGY: 366840 721.5795 2081.1308 1996.6842 124.8988 -206299.4203 17895.2895 119.5988 0.0000 34317.6129 -149042.6259 299.7042 -183360.2388 -148949.3076 299.1351 43.5825 72.3142 557098.3377 8.0740 7.8850 PRESSURE: 366880 36.541 -178.745 -15.6039 -140.656 10.8551 -67.0572 -53.3245 -166.776 104.229 GPRESSURE: 366880 52.3953 -215.677 30.7401 -198.909 66.4829 -147.453 -117.355 -167.845 124.781 PRESSAVG: 366880 2.18154 -67.2914 -10.5569 -12.9412 -76.0985 -15.3711 -23.8834 -104.082 45.9171 GPRESSAVG: 366880 4.08706 -68.4435 -8.4433 -15.8822 -73.7867 -21.6691 -18.2391 -99.8255 40.7803 TIMING: 366880 CPU: 1111.24, 0.00292481/step Wall: 1111.24, 0.00292481/step, 0.108153 hours remaining, 207.960938 MB of memory in use. ENERGY: 366880 739.7395 2087.6470 1985.6354 119.6485 -206040.2710 17835.7925 117.7858 0.0000 34144.7504 -149009.2720 298.1946 -183154.0224 -148907.9707 299.8833 50.5418 81.2197 557903.4754 -9.3333 -9.6398 PRESSURE: 366920 195.653 -12.9043 23.3156 -19.6038 -69.4238 -35.0843 15.0963 19.6532 303.563 GPRESSURE: 366920 222.724 -55.4231 -36.6795 15.2785 -38.5506 -98.0561 63.6005 -0.348841 348.087 PRESSAVG: 366920 40.0266 -75.4893 -0.315355 -68.5283 -34.8983 -89.0659 -22.4761 -112.504 122.424 GPRESSAVG: 366920 41.3438 -79.2582 5.94959 -63.7189 -36.3191 -86.986 -16.3263 -109.764 121.834 TIMING: 366920 CPU: 1111.36, 0.00291446/step Wall: 1111.36, 0.00291446/step, 0.107738 hours remaining, 207.960938 MB of memory in use. ENERGY: 366920 770.1090 2049.7053 1981.7593 116.0712 -206289.2366 18064.4650 109.6379 0.0000 34245.9624 -148951.5264 299.0785 -183197.4889 -148865.6707 299.3944 143.2638 177.4203 558830.2648 42.5173 42.2861 PRESSURE: 366960 44.8547 23.3351 10.9311 4.24188 93.9544 -11.8412 12.9033 14.157 192.059 GPRESSURE: 366960 67.8684 29.5899 -48.9597 88.9007 134.274 -74.5562 -73.4558 27.3152 231.751 PRESSAVG: 366960 -65.1935 80.2468 -14.4546 62.2581 -86.1075 3.21691 -9.39837 41.4223 152.194 GPRESSAVG: 366960 -64.4167 98.074 -11.7553 60.4945 -95.5675 13.3412 -15.3142 45.3758 160.249 TIMING: 366960 CPU: 1111.47, 0.0028855/step Wall: 1111.47, 0.00288551/step, 0.106635 hours remaining, 207.960938 MB of memory in use. ENERGY: 366960 744.5716 2024.4000 1994.5909 116.2651 -206209.6924 18018.3052 114.6936 0.0000 34279.7633 -148917.1030 299.3737 -183196.8662 -148822.1105 299.7809 110.2893 144.6312 558904.4615 0.2977 0.0883 PRESSURE: 367000 214.199 27.8338 -134.038 24.0919 -91.4659 53.9099 -153.187 102.988 22.2922 GPRESSURE: 367000 227.511 -44.4201 -144.853 80.6264 -68.8818 40.6956 -164.911 131.645 69.5906 PRESSAVG: 367000 96.9775 6.15762 -69.433 -10.1292 -59.1739 -42.7044 -84.1964 -2.79387 -62.8395 GPRESSAVG: 367000 93.8585 0.327634 -82.2149 -18.4746 -53.9347 -55.4769 -79.1705 -9.12251 -66.4476 TIMING: 367000 CPU: 1111.59, 0.0029678/step Wall: 1111.59, 0.0029678/step, 0.109644 hours remaining, 207.960938 MB of memory in use. ENERGY: 367000 743.5998 2064.6274 2007.9468 123.6029 -206156.2223 17844.3393 110.9798 0.0000 34279.8502 -148981.2761 299.3745 -183261.1263 -148891.7208 299.3247 48.3419 76.0733 557698.7180 -8.3453 -8.8413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 367000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 367000 WRITING COORDINATES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 367000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 367040 58.1353 -148.695 31.9436 -154.11 -233.425 -193.506 -17.5898 46.8522 118.176 GPRESSURE: 367040 85.2511 -153.499 85.6199 -219.981 -211.651 -213.944 -39.8873 26.1094 164.698 PRESSAVG: 367040 3.86692 -21.6599 26.7232 -18.4485 -33.7031 -116.767 -1.28829 26.7258 -60.1087 GPRESSAVG: 367040 -4.71241 -24.9982 37.3952 -9.8741 -33.4641 -108.53 -3.94191 19.9497 -53.1851 TIMING: 367040 CPU: 1111.77, 0.00451446/step Wall: 1111.77, 0.00451447/step, 0.166734 hours remaining, 207.960938 MB of memory in use. ENERGY: 367040 721.9247 2073.3787 2002.5372 117.5550 -205954.3275 17693.4315 115.9151 0.0000 34282.6809 -148946.9045 299.3992 -183229.5854 -148852.8381 298.8387 -19.0379 12.7659 557632.3396 -29.9816 -30.4539 PRESSURE: 367080 -61.1708 15.4168 -57.8541 32.6519 -132.825 91.0828 -178.298 275.221 157.916 GPRESSURE: 367080 -26.3495 -9.37651 7.51803 67.5945 -48.3214 57.1389 -238.834 238.874 145.658 PRESSAVG: 367080 82.5264 1.01623 -72.2759 1.71192 -182.386 -89.0635 -168.947 138.374 67.7411 GPRESSAVG: 367080 93.9677 4.57823 -76.735 -1.86106 -179.782 -85.6119 -159.192 136.579 54.7214 TIMING: 367080 CPU: 1111.89, 0.00295316/step Wall: 1111.89, 0.00295316/step, 0.109037 hours remaining, 207.960938 MB of memory in use. ENERGY: 367080 712.0653 2037.3908 2002.8689 112.7634 -206031.3065 17884.5014 116.7108 0.0000 34236.6936 -148928.3123 298.9976 -183165.0059 -148831.5667 299.1099 -12.0265 23.6624 557700.4951 -10.7060 -10.3642 PRESSURE: 367120 -7.9249 52.9816 100.488 176.297 -91.7859 -235.925 13.4837 -150.946 119.135 GPRESSURE: 367120 24.8945 115.988 228.918 143.137 -32.6882 -204.121 -1.4914 -147.288 127.497 PRESSAVG: 367120 -114.406 15.5471 52.5075 78.5298 78.1701 -32.799 -66.4249 95.5179 18.4133 GPRESSAVG: 367120 -117.86 14.7638 59.8218 83.1533 76.0204 -43.7048 -79.5374 102.575 23.0596 TIMING: 367120 CPU: 1112.01, 0.00289537/step Wall: 1112.01, 0.00289537/step, 0.106871 hours remaining, 207.960938 MB of memory in use. ENERGY: 367120 735.9691 2049.3361 1996.5864 142.0020 -206009.9001 17901.1043 118.2501 0.0000 34125.2083 -148941.4439 298.0239 -183066.6521 -148850.8443 298.5242 6.4747 39.9011 557739.7611 -5.9407 -6.2600 PRESSURE: 367160 -189.781 -88.0787 105.171 33.6908 -523.266 -20.533 125.017 13.3645 -114.358 GPRESSURE: 367160 -139.557 -121.747 101.407 8.41045 -459.592 -29.5465 219.261 11.8408 -122.431 PRESSAVG: 367160 -24.6974 -64.4558 111.928 68.7154 -165.569 -47.8999 83.4129 3.96044 168.177 GPRESSAVG: 367160 -25.1519 -64.7318 108.568 58.4756 -165.153 -45.7896 90.7627 2.22298 168.643 TIMING: 367160 CPU: 1112.12, 0.00289976/step Wall: 1112.12, 0.00289977/step, 0.107001 hours remaining, 207.960938 MB of memory in use. ENERGY: 367160 729.8052 2029.7805 1994.6986 106.7144 -205759.3450 17509.5254 124.0344 0.0000 34214.4743 -149050.3122 298.8035 -183264.7865 -148957.4035 298.5661 -275.8016 -240.5266 558409.2035 -7.3632 -7.2206 PRESSURE: 367200 -91.9751 20.3794 -16.8203 113.398 198.897 27.7142 68.3022 36.1937 -103.821 GPRESSURE: 367200 -103.017 28.9231 -43.1067 100.858 255.941 -29.4213 83.7495 131.054 -64.2389 PRESSAVG: 367200 -150.986 -103.431 38.7794 -5.88361 92.6955 58.3285 94.1011 73.8416 -30.0423 GPRESSAVG: 367200 -150.738 -112.416 25.1935 20.6534 91.6777 68.6817 100.646 75.4374 -28.9467 TIMING: 367200 CPU: 1112.24, 0.00288903/step Wall: 1112.24, 0.00288903/step, 0.106573 hours remaining, 207.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 367200 701.0598 2073.4280 1998.5803 115.7681 -206094.2917 17821.9455 119.1839 0.0000 34174.7818 -149089.5444 298.4569 -183264.3262 -148993.5364 298.0559 1.0336 29.5618 558168.0896 -29.4443 -29.3358 PRESSURE: 367240 96.9618 45.6811 -146.792 96.7928 -7.98575 56.426 19.1754 23.1151 -19.8507 GPRESSURE: 367240 169.872 30.6546 -146.849 74.9897 -6.40188 89.9837 50.3433 25.8604 -10.3475 PRESSAVG: 367240 92.8836 -29.6305 -43.208 48.435 -51.247 43.8058 97.1312 43.1217 -121.949 GPRESSAVG: 367240 91.7821 -14.8404 -31.7571 35.4672 -50.4468 29.2254 88.3607 48.4091 -121.708 TIMING: 367240 CPU: 1112.36, 0.00293096/step Wall: 1112.36, 0.00293096/step, 0.108087 hours remaining, 207.960938 MB of memory in use. ENERGY: 367240 740.1405 2042.0108 1995.4823 125.4695 -206053.5323 17758.1658 119.7346 0.0000 34081.7791 -149190.7495 297.6447 -183272.5286 -149095.8404 298.5414 23.0418 51.0409 556588.4076 -26.7708 -26.7907 PRESSURE: 367280 85.8307 -32.4762 -321.365 0.130392 46.6619 60.9092 -125.161 59.5136 188.855 GPRESSURE: 367280 80.5832 -5.76353 -304.115 -122.682 119.404 61.5708 -156.195 -16.5766 231.439 PRESSAVG: 367280 62.4867 -109.075 -135.221 -69.2319 6.7152 72.2404 37.8599 44.2463 -67.8455 GPRESSAVG: 367280 62.2838 -118.174 -140.275 -67.1776 9.24523 80.1456 39.0041 35.6631 -68.4161 TIMING: 367280 CPU: 1112.47, 0.00293469/step Wall: 1112.47, 0.00293469/step, 0.108192 hours remaining, 207.960938 MB of memory in use. ENERGY: 367280 728.8645 1996.6750 1977.2176 110.3854 -206144.5180 17825.7886 126.4776 0.0000 34201.5412 -149177.5683 298.6906 -183379.1095 -149083.1648 298.6986 107.1160 143.8086 556243.7772 0.4521 1.0376 PRESSURE: 367320 -34.5431 -7.93373 -200.087 -35.2024 -30.3783 126.305 16.678 94.0326 320.335 GPRESSURE: 367320 35.2386 -26.9455 -258.577 2.36483 6.84749 181.196 31.6647 117.291 313.48 PRESSAVG: 367320 25.0609 50.1242 -227.701 52.5774 -66.6819 43.1217 -8.91007 24.5721 61.1599 GPRESSAVG: 367320 24.6147 57.7893 -221.022 43.0251 -68.75 39.9324 -20.1513 25.3081 63.4503 TIMING: 367320 CPU: 1112.59, 0.00288903/step Wall: 1112.59, 0.00288903/step, 0.106477 hours remaining, 207.960938 MB of memory in use. ENERGY: 367320 729.2180 2027.3699 1977.0462 110.7786 -206641.5140 18085.5463 107.8868 0.0000 34467.1537 -149136.5144 301.0102 -183603.6681 -149038.8276 299.6539 85.1377 118.5220 555951.2853 6.5130 6.4383 PRESSURE: 367360 16.2194 12.4698 -182.512 -33.7019 283.288 4.82353 -101.78 93.9743 75.7758 GPRESSURE: 367360 4.85178 -28.5798 -41.2532 8.45475 368.002 -78.012 -110.544 83.3945 112.184 PRESSAVG: 367360 -52.3831 -14.5296 -114.25 -55.857 40.4984 91.8258 45.4072 125.864 -41.8333 GPRESSAVG: 367360 -50.2604 -27.8459 -109.126 -47.9002 38.2494 92.5379 51.9251 132.08 -41.7034 TIMING: 367360 CPU: 1112.71, 0.00290434/step Wall: 1112.71, 0.00290434/step, 0.107009 hours remaining, 207.960938 MB of memory in use. ENERGY: 367360 760.9374 2018.9919 1956.9381 130.9448 -206439.2319 18112.5166 116.2441 0.0000 34275.2907 -149067.3682 299.3346 -183342.6589 -148973.6155 299.5662 125.0946 161.6792 556262.1142 -17.9060 -17.9048 PRESSURE: 367400 251.848 -24.0497 -34.6091 -61.0221 221.552 -186.028 37.4007 -26.6735 227.311 GPRESSURE: 367400 329.277 44.8696 -35.1043 10.1927 235.837 -220.671 -81.3838 -38.0468 226.076 PRESSAVG: 367400 -43.7849 130.617 -149.515 85.6808 12.7178 -143.993 -88.1194 -9.21989 0.752753 GPRESSAVG: 367400 -46.7893 134.784 -156.846 88.5025 18.8827 -150.241 -82.2697 -13.2751 -2.76746 TIMING: 367400 CPU: 1112.82, 0.00290857/step Wall: 1112.82, 0.00290857/step, 0.107132 hours remaining, 207.960938 MB of memory in use. ENERGY: 367400 690.3094 2054.9042 2008.2333 108.6647 -206350.0916 17924.6898 116.3706 0.0000 34394.1506 -149052.7690 300.3727 -183446.9196 -148952.0064 299.6375 233.5703 263.7298 555734.8859 -10.1048 -10.2247 PRESSURE: 367440 -395.774 -137.286 -5.17557 -180.689 -56.6349 -35.4231 -27.3736 170.389 -219.402 GPRESSURE: 367440 -388.454 -85.7945 -5.96247 -233.48 -39.7298 -129.968 -61.4634 190.178 -143.69 PRESSAVG: 367440 -150.166 -63.1704 -65.7562 -109.26 91.8738 -114.473 -44.4345 55.1237 77.8641 GPRESSAVG: 367440 -150.764 -57.4264 -59.611 -120.581 87.4679 -113.64 -45.0751 60.7923 82.6773 TIMING: 367440 CPU: 1112.94, 0.00295675/step Wall: 1112.94, 0.00295675/step, 0.108874 hours remaining, 207.960938 MB of memory in use. ENERGY: 367440 762.6029 2026.7324 1964.6551 115.7159 -206103.6470 17676.2063 112.6279 0.0000 34333.3360 -149111.7706 299.8416 -183445.1066 -149019.3632 299.6608 -223.9370 -190.6248 556499.4665 6.5240 6.4603 PRESSURE: 367480 132.943 93.4968 -109.839 65.0478 117.253 -132.992 -194.186 99.1689 130.855 GPRESSURE: 367480 178.459 43.3852 -97.6578 57.3321 134.169 -70.8897 -197.803 158.376 168.896 PRESSAVG: 367480 -12.0083 60.97 -84.8552 34.9887 85.6968 -163.209 -129.345 60.5952 -12.6355 GPRESSAVG: 367480 -12.2353 51.2176 -96.6353 44.0728 88.8128 -166.666 -119.932 59.5794 -15.0161 TIMING: 367480 CPU: 1113.06, 0.00295795/step Wall: 1113.06, 0.00295795/step, 0.108886 hours remaining, 207.960938 MB of memory in use. ENERGY: 367480 723.9405 2053.4189 1976.5755 114.4648 -206172.1439 17856.8174 109.5784 0.0000 34274.9593 -149062.3891 299.3317 -183337.3484 -148967.0318 299.2951 127.0167 160.5079 555976.7543 20.3510 20.5205 PRESSURE: 367520 174.41 267.479 161.015 242.228 142.314 -124.167 29.5997 50.0804 93.9543 GPRESSURE: 367520 260.565 286.552 157.809 215.198 138.569 -181.663 46.3003 34.2724 88.1127 PRESSAVG: 367520 4.87454 49.4556 -39.5444 19.8739 4.76215 -84.5304 -154.971 133.435 69.1651 GPRESSAVG: 367520 10.6951 48.2075 -27.5659 22.7402 0.547169 -74.7626 -165.372 130.864 66.7779 TIMING: 367520 CPU: 1113.17, 0.00290688/step Wall: 1113.17, 0.00290688/step, 0.106973 hours remaining, 207.960938 MB of memory in use. ENERGY: 367520 734.0468 2008.4644 1996.0558 119.4162 -206132.5144 17800.8236 112.3542 0.0000 34291.4842 -149069.8691 299.4761 -183361.3533 -148976.0838 298.8141 136.8927 162.4154 556236.8925 26.2673 26.0067 PRESSURE: 367560 -66.4957 132.691 132.857 95.7782 -119.49 -174.929 91.0146 -84.1308 -167.67 GPRESSURE: 367560 -127.578 -16.8345 83.1081 171.034 -30.237 -121.737 39.9997 -93.426 -93.6862 PRESSAVG: 367560 -0.979203 28.9085 230.906 -0.426104 -16.0783 -59.0185 133.302 64.5489 6.43555 GPRESSAVG: 367560 -6.96647 34.6578 220.217 -13.4033 -12.7258 -67.3017 130.963 71.1034 11.8215 TIMING: 367560 CPU: 1113.29, 0.00291424/step Wall: 1113.29, 0.00291424/step, 0.107212 hours remaining, 207.960938 MB of memory in use. ENERGY: 367560 698.4774 2073.5316 1995.1722 109.4590 -205802.7112 17500.0173 113.5219 0.0000 34211.8579 -149100.6739 298.7807 -183312.5318 -149003.3028 298.6610 -117.8854 -83.8338 556606.3965 -3.5406 -2.6236 PRESSURE: 367600 -218.826 45.6724 -56.1574 -33.0953 61.053 78.0103 52.3187 73.7958 2.88245 GPRESSURE: 367600 -112.111 88.3297 -31.7343 -44.3687 54.2358 103.333 28.7664 31.7686 -7.69753 PRESSAVG: 367600 -27.6671 71.5315 -9.25793 5.20519 49.5007 19.7778 22.1721 74.9689 -60.4681 GPRESSAVG: 367600 -24.1509 71.7519 0.625683 16.7295 45.357 26.2346 20.8191 71.3111 -61.2172 TIMING: 367600 CPU: 1113.41, 0.0029198/step Wall: 1113.41, 0.0029198/step, 0.107384 hours remaining, 207.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 367600 723.4142 2075.3634 1991.3526 112.3566 -205803.7154 17386.0724 114.6354 0.0000 34284.2318 -149116.2889 299.4127 -183400.5208 -149011.3009 299.3145 -51.6302 -21.8577 555527.1989 -12.8782 -13.3370 PRESSURE: 367640 -267.357 92.3175 23.9198 28.8396 -258.444 130.586 215.27 34.975 -12.9387 GPRESSURE: 367640 -241.643 60.1073 -37.2803 34.9924 -221.328 25.6936 279.038 34.2592 24.4611 PRESSAVG: 367640 13.1887 -38.242 -162.645 -98.9594 -41.9423 49.1059 -0.201476 -9.21608 -7.4184 GPRESSAVG: 367640 17.1379 -23.9811 -172.59 -114.81 -42.4095 46.6956 2.06225 -17.4716 -10.5793 TIMING: 367640 CPU: 1113.52, 0.00288648/step Wall: 1113.52, 0.00288648/step, 0.106126 hours remaining, 207.960938 MB of memory in use. ENERGY: 367640 711.1678 2065.1449 2011.0897 113.7567 -205612.6626 17340.5703 114.7993 0.0000 34204.0271 -149052.1067 298.7123 -183256.1338 -148950.5456 298.4853 -179.5798 -146.1698 556015.2528 -12.0573 -11.9503 PRESSURE: 367680 -223.86 100.852 -142.089 31.8962 -272.479 175.426 -28.6923 123.734 -456.096 GPRESSURE: 367680 -163.751 102.33 -112.398 165.803 -201.37 173.643 -12.1733 39.954 -499.263 PRESSAVG: 367680 77.6707 60.7679 -38.1093 -7.42629 -13.8682 108.226 126.137 22.216 -29.2199 GPRESSAVG: 367680 72.3972 53.4812 -34.2177 6.45273 -11.2986 106.738 120.04 28.9877 -27.4648 TIMING: 367680 CPU: 1113.64, 0.00294025/step Wall: 1113.64, 0.00294025/step, 0.10807 hours remaining, 207.960938 MB of memory in use. ENERGY: 367680 782.7364 2010.3424 1997.4863 121.4168 -205757.2451 17473.9348 119.2377 0.0000 34216.6775 -149035.4133 298.8228 -183252.0908 -148941.4999 299.0570 -317.4787 -288.1280 556647.3203 11.5275 11.2113 PRESSURE: 367720 27.9966 -198.938 -54.245 -262.798 164.576 17.6314 -53.4617 7.18509 -71.665 GPRESSURE: 367720 66.005 -271.287 24.9307 -290.478 185.049 51.7857 -63.8421 66.4775 -27.9882 PRESSAVG: 367720 58.4495 23.9612 -52.8818 -38.1024 53.8953 25.1025 19.418 -7.8034 -46.7341 GPRESSAVG: 367720 65.2705 20.0655 -48.8606 -49.0615 52.9381 28.4078 32.0742 -9.99393 -53.4195 TIMING: 367720 CPU: 1113.76, 0.00292323/step Wall: 1113.76, 0.00292323/step, 0.107412 hours remaining, 207.960938 MB of memory in use. ENERGY: 367720 715.3292 2038.3040 1990.3966 101.9054 -205854.2013 17755.7563 114.2803 0.0000 34089.8288 -149048.4008 297.7150 -183138.2295 -148956.5114 299.3737 40.3025 74.3553 555797.6863 21.8702 21.5964 PRESSURE: 367760 128.493 106.822 39.1876 28.1938 -170.641 -108.882 -20.4113 -68.0085 -160.479 GPRESSURE: 367760 191.169 44.6957 80.9268 121.012 -142.663 -21.6117 -69.2519 -94.4514 -145.95 PRESSAVG: 367760 -3.63283 3.9802 77.8137 -64.1062 88.6962 -50.6946 20.356 -24.2972 -16.4423 GPRESSAVG: 367760 -7.91475 6.95313 73.6192 -63.1554 95.6497 -50.9048 14.306 -22.409 -18.4784 TIMING: 367760 CPU: 1113.87, 0.00290978/step Wall: 1113.87, 0.00290978/step, 0.106886 hours remaining, 207.960938 MB of memory in use. ENERGY: 367760 705.1854 2073.8625 2001.7147 118.1572 -205804.1616 17529.9598 110.5261 0.0000 34196.1993 -149068.5566 298.6439 -183264.7559 -148965.5406 299.7390 -67.5425 -32.4815 555789.5841 22.8737 23.0855 PRESSURE: 367800 -124.292 39.5016 126.277 -33.6785 -83.2748 -113.938 59.9734 -59.0886 -49.3 GPRESSURE: 367800 -94.7305 1.36124 127.782 9.64904 -102.058 -119.417 140.221 -37.2863 33.336 PRESSAVG: 367800 126.521 -4.37415 12.2683 -85.124 -77.175 -65.5197 -48.8606 -15.3899 18.0491 GPRESSAVG: 367800 127.269 -1.56342 1.30241 -79.7339 -85.0876 -68.7872 -47.5759 -9.82518 23.391 TIMING: 367800 CPU: 1113.99, 0.00290187/step Wall: 1113.99, 0.00290187/step, 0.106563 hours remaining, 207.960938 MB of memory in use. ENERGY: 367800 742.9101 2106.3232 2016.2479 117.9691 -206097.4068 17649.4293 120.5917 0.0000 34193.5222 -149150.4132 298.6205 -183343.9354 -149061.7319 299.7953 -85.6223 -54.4842 555298.0707 22.4649 21.8574 PRESSURE: 367840 8.4152 -88.0547 35.1866 -126.058 -208.187 196.177 11.6393 183.911 -72.075 GPRESSURE: 367840 16.5823 -123.162 72.496 9.30598 -187.526 168.651 -35.277 265.278 -16.5075 PRESSAVG: 367840 -11.4423 40.6644 68.0876 -20.646 -25.1256 36.7162 29.4784 38.3989 -86.9823 GPRESSAVG: 367840 -13.0423 35.7496 73.8816 -15.8102 -24.9097 43.8018 27.9317 36.946 -85.4214 TIMING: 367840 CPU: 1114.11, 0.0029364/step Wall: 1114.11, 0.00293639/step, 0.107798 hours remaining, 207.960938 MB of memory in use. ENERGY: 367840 712.8523 2064.7766 1978.0092 102.4159 -205995.7691 17540.1734 115.3480 0.0000 34333.8090 -149148.3848 299.8457 -183482.1938 -149044.5418 299.4374 -90.6156 -62.4837 556301.8551 -41.1834 -41.1245 PRESSURE: 367880 155.048 25.0156 -26.502 79.068 54.9163 -211.743 -73.6954 -237.61 421.405 GPRESSURE: 367880 195.166 -51.784 -66.1545 124.517 106.712 -315.579 -32.9866 -287.62 424.105 PRESSAVG: 367880 48.9668 -32.3744 42.6243 -8.99684 -103.835 60.6596 4.73611 60.5946 59.3774 GPRESSAVG: 367880 48.5165 -29.8662 43.5166 -20.8722 -103.868 58.8564 7.89091 52.7529 60.3572 TIMING: 367880 CPU: 1114.23, 0.00293133/step Wall: 1114.23, 0.00293133/step, 0.10758 hours remaining, 207.960938 MB of memory in use. ENERGY: 367880 751.6285 2033.5721 1997.1185 122.0328 -206433.4652 18064.8617 103.0804 0.0000 34224.6070 -149136.5643 298.8920 -183361.1713 -149037.4041 299.5822 210.4564 241.9946 554339.4962 1.5032 1.6687 PRESSURE: 367920 -119.145 -53.0966 51.4251 21.9505 32.4337 -25.3029 19.2312 -71.7034 216.505 GPRESSURE: 367920 -81.7713 -114.873 53.4975 -4.74142 26.5111 -15.0516 -8.04489 -21.7525 275.021 PRESSAVG: 367920 27.7095 -77.9709 37.0544 -9.96212 -52.9455 -132.442 2.47921 -170.665 137.376 GPRESSAVG: 367920 28.8662 -82.7783 39.1541 -0.899359 -54.8636 -134.745 -5.21147 -166.757 137.465 TIMING: 367920 CPU: 1114.34, 0.0028772/step Wall: 1114.34, 0.0028772/step, 0.105561 hours remaining, 207.960938 MB of memory in use. ENERGY: 367920 726.6942 2054.6347 1977.5218 117.3763 -206197.0665 17905.0530 113.8128 0.0000 34171.0684 -149130.9054 298.4244 -183301.9738 -149036.1817 298.5325 43.2643 73.2537 555496.4364 37.3801 37.1559 PRESSURE: 367960 143.547 -67.9588 75.4783 -62.1104 89.9293 87.2936 24.5829 -54.6456 -60.9871 GPRESSURE: 367960 222.821 -74.1148 52.5594 -162.386 142.616 184.9 -32.6924 -92.2471 -90.6351 PRESSAVG: 367960 -4.01456 -35.85 44.8718 0.892991 15.2483 8.20076 -13.494 -97.6472 -57.0199 GPRESSAVG: 367960 -0.968543 -34.933 38.721 -4.57295 14.8804 6.58357 -11.694 -91.1621 -58.6039 TIMING: 367960 CPU: 1114.46, 0.00287161/step Wall: 1114.46, 0.00287161/step, 0.105324 hours remaining, 207.960938 MB of memory in use. ENERGY: 367960 725.0941 2062.0489 1974.7180 123.9842 -206315.2700 17873.7830 115.7994 0.0000 34338.4815 -149101.3609 299.8865 -183439.8424 -149004.6314 299.0233 57.4965 91.6004 555181.9408 -15.2621 -14.8974 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 368000 WRITING COORDINATES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 368000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 368000 91.5888 61.3019 58.3145 32.2769 -28.4316 -81.9783 85.2254 -180.021 231.996 GPRESSURE: 368000 108.564 72.6914 32.4564 2.17005 26.2308 -95.8381 -4.65614 1.21036 245.333 PRESSAVG: 368000 -31.9106 -34.6031 13.285 -47.3802 -4.97281 38.1759 16.8786 -83.8161 41.4201 GPRESSAVG: 368000 -37.1653 -37.9378 14.8615 -39.1809 -3.17005 48.5727 27.5844 -102.749 44.5655 TIMING: 368000 CPU: 1114.59, 0.00333261/step Wall: 1114.59, 0.0033326/step, 0.122195 hours remaining, 207.960938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 368000 736.1792 2069.9571 1981.3483 117.4743 -206208.9465 17813.5885 113.2913 0.0000 34267.2804 -149109.8275 299.2647 -183377.1079 -149013.7201 299.3698 98.3845 126.7095 554944.6560 1.5122 1.4100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 368000 PRESSURE: 368040 73.0266 23.6173 -190.458 -15.9222 66.7358 -35.7721 -99.0474 -99.3378 -120.849 GPRESSURE: 368040 66.4504 -25.9837 -154.743 4.10877 123.9 15.1386 -158.661 -206.287 -74.3348 PRESSAVG: 368040 117.493 69.5093 54.9011 32.3325 -148.972 -15.5905 111.094 -91.1986 44.9669 GPRESSAVG: 368040 117.045 73.0353 64.2244 28.101 -149.124 -20.3812 112.129 -83.7748 47.3108 TIMING: 368040 CPU: 1114.71, 0.00297927/step Wall: 1114.71, 0.00297927/step, 0.109207 hours remaining, 207.960938 MB of memory in use. ENERGY: 368040 701.4086 2098.6876 1990.7542 117.8371 -206103.4605 17804.3004 114.3535 0.0000 34264.2950 -149011.8241 299.2386 -183276.1191 -148920.8946 299.7721 6.3046 38.6720 556318.1156 4.4958 5.0773 PRESSURE: 368080 176.88 121.12 -49.5315 97.8689 -90.2225 -38.6123 28.6296 -87.6435 -25.8208 GPRESSURE: 368080 216.787 149.752 -13.0485 121.668 -77.9882 -89.1387 70.5387 -17.9856 14.267 PRESSAVG: 368080 50.9859 39.3623 -52.0883 -8.54199 20.451 -58.1722 37.5127 -103.953 -40.0574 GPRESSAVG: 368080 57.0689 39.5926 -49.3019 -7.69797 18.2833 -65.8902 29.1267 -101.617 -45.0073 TIMING: 368080 CPU: 1114.82, 0.00287498/step Wall: 1114.82, 0.00287498/step, 0.105352 hours remaining, 207.960938 MB of memory in use. ENERGY: 368080 723.6089 2137.0036 1984.1047 124.1171 -205903.5498 17747.4401 117.6098 0.0000 34049.0810 -149020.5847 297.3591 -183069.6657 -148925.8344 298.7755 20.2790 51.0219 556551.1198 10.4598 10.1150 PRESSURE: 368120 -62.439 -68.5574 60.9291 1.50308 156.113 -188.95 164.211 -228.984 63.7706 GPRESSURE: 368120 16.3575 -39.0445 103.538 6.04424 212.494 -214.77 147.006 -191.592 26.8664 PRESSAVG: 368120 -110.867 62.0773 -11.2548 92.9041 10.1546 -45.3249 68.1 -73.8565 82.3313 GPRESSAVG: 368120 -111.002 67.6623 -18.3843 78.8075 10.7543 -45.2956 72.8094 -56.8842 83.4501 TIMING: 368120 CPU: 1114.94, 0.002894/step Wall: 1114.94, 0.002894/step, 0.106017 hours remaining, 207.960938 MB of memory in use. ENERGY: 368120 760.3722 2046.4004 1996.2700 117.7369 -206172.7371 18009.5911 122.7336 0.0000 34086.2787 -149033.3542 297.6839 -183119.6329 -148930.0110 298.5566 52.4815 85.2392 556845.4743 -6.1271 -5.5991 PRESSURE: 368160 -132.102 -240.912 -179.441 -125.19 480.489 -44.5175 -85.0465 -65.1865 212.224 GPRESSURE: 368160 -17.9016 -202.543 -127.168 -190.655 391.265 -144.296 -46.9787 -52.9132 263.221 PRESSAVG: 368160 -74.3966 -111.13 19.8606 -12.1209 110.564 81.1241 131.93 26.8905 11.1013 GPRESSAVG: 368160 -74.0326 -110.723 29.9688 -3.02685 112.105 89.7307 128.086 11.2445 7.76578 TIMING: 368160 CPU: 1115.05, 0.00289929/step Wall: 1115.05, 0.00289929/step, 0.106178 hours remaining, 207.960938 MB of memory in use. ENERGY: 368160 713.1691 2048.7043 1998.8948 100.7075 -206019.3569 17854.3061 118.9994 0.0000 34061.4984 -149123.0773 297.4675 -183184.5757 -149027.6496 297.3517 186.8701 212.1948 557127.8077 15.7560 15.2795 PRESSURE: 368200 -268.635 -261.442 -201.51 -164.665 126.053 129.383 -214.674 192.915 -5.6547 GPRESSURE: 368200 -205.381 -294.772 -155.016 -98.2169 108.299 145.805 -204.637 93.4476 55.271 PRESSAVG: 368200 -22.4622 -81.6829 -32.1822 25.1501 49.986 4.83783 3.70373 34.3572 -63.2582 GPRESSAVG: 368200 -24.6067 -89.5323 -45.4599 24.8238 53.0799 0.207149 10.4655 35.4509 -62.6332 TIMING: 368200 CPU: 1115.17, 0.00289011/step Wall: 1115.17, 0.00289011/step, 0.10581 hours remaining, 207.960938 MB of memory in use. ENERGY: 368200 730.2821 2073.7659 1985.4449 117.2669 -206114.2064 17675.7630 109.6063 0.0000 34320.0931 -149101.9842 299.7259 -183422.0773 -149008.3408 298.4990 -49.4125 -13.9369 556686.0007 -11.9114 -11.3867 PRESSURE: 368240 -149.137 -179.943 109.297 -110.124 111.622 -2.99217 72.0629 112.201 52.1844 GPRESSURE: 368240 -83.2388 -229.221 31.3706 -76.9123 68.7895 14.2724 100.288 39.0402 120.494 PRESSAVG: 368240 -146.14 -185.291 -22.7523 -101.186 73.9816 3.32683 -47.8772 93.2487 -28.2954 GPRESSAVG: 368240 -143.534 -179.616 -16.0451 -94.4106 67.501 -1.76726 -53.2309 107.501 -24.5909 TIMING: 368240 CPU: 1115.29, 0.00288283/step Wall: 1115.29, 0.00288283/step, 0.105512 hours remaining, 207.960938 MB of memory in use. ENERGY: 368240 738.1039 2066.3085 1981.7895 108.5796 -206296.5370 17928.7170 112.0130 0.0000 34308.7788 -149052.2468 299.6271 -183361.0256 -148955.5860 299.5960 4.8899 35.3481 556976.6337 -33.4847 -33.5414 PRESSURE: 368280 -190.876 -106.456 27.7773 -67.6665 -106.856 -132.319 -68.1255 -8.27357 30.1603 GPRESSURE: 368280 -161.519 -70.4068 51.1346 -32.0007 -35.9456 -117.383 -151.613 -131.586 31.3775 PRESSAVG: 368280 35.631 -145.278 95.5364 -95.5204 -21.7959 -77.2337 10.6606 33.598 -75.8747 GPRESSAVG: 368280 33.6687 -150.77 84.1788 -97.6188 -13.4788 -66.5655 13.7631 15.5227 -80.9178 TIMING: 368280 CPU: 1115.4, 0.0028593/step Wall: 1115.4, 0.0028593/step, 0.104618 hours remaining, 207.960938 MB of memory in use. ENERGY: 368280 754.7063 2074.9136 1976.4242 121.3204 -206043.9005 17792.5350 118.0094 0.0000 34186.7155 -149019.2761 298.5611 -183205.9916 -148923.8872 299.2217 -89.1907 -55.3624 557219.5143 -20.6799 -20.2426 LDB: ============= START OF LOAD BALANCING ============== 1118.81 LDB: ============== END OF LOAD BALANCING =============== 1118.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1118.81 PRESSURE: 368320 -28.3191 37.2528 -96.2652 42.5948 -87.0844 -133.735 -153.609 -31.3359 -70.8059 GPRESSURE: 368320 -19.6984 91.0606 -122.698 -29.942 -110.811 -69.6541 -99.9579 0.0247141 47.1704 PRESSAVG: 368320 -11.7263 -168.321 125.557 -145.08 -43.328 -83.5104 61.1319 31.5167 29.5829 GPRESSAVG: 368320 -10.0276 -165.339 135.625 -153.285 -48.0997 -87.5771 57.5531 34.0865 30.9756 TIMING: 368320 CPU: 1115.52, 0.00294345/step Wall: 1115.52, 0.00294345/step, 0.107665 hours remaining, 206.371094 MB of memory in use. ENERGY: 368320 732.7741 2061.9096 1973.1138 119.8806 -205932.4116 17717.4633 125.1406 0.0000 34221.0247 -148981.1048 298.8607 -183202.1295 -148887.9970 298.9148 -62.0698 -27.7797 557172.2413 -8.4905 -9.0506 PRESSURE: 368360 312.434 -27.0458 132.521 -62.0837 268.383 153.557 56.6143 211.59 29.0565 GPRESSURE: 368360 319.387 -9.72015 82.5684 -91.2208 333.148 161.677 29.1607 242.871 53.8189 PRESSAVG: 368360 172.047 -123.022 58.8639 -136.574 28.2478 5.85456 2.60325 73.5514 -90.0072 GPRESSAVG: 368360 166.301 -121.005 53.4683 -128.012 30.4986 7.53779 -0.998309 76.7801 -86.2755 TIMING: 368360 CPU: 1115.63, 0.00291777/step Wall: 1115.63, 0.00291777/step, 0.106693 hours remaining, 206.371094 MB of memory in use. ENERGY: 368360 735.9353 2069.3570 2003.2319 110.9906 -206174.5337 18015.7838 115.5975 0.0000 34252.6544 -148870.9832 299.1370 -183123.6377 -148772.0306 298.8270 203.2909 235.4515 556472.2791 36.7624 36.8415 LDB: ============= START OF LOAD BALANCING ============== 1119.1 LDB: Largest compute 4820 load 0.029304 is 24.9% of average load 0.117834 LDB: Average compute 0.001722 is 1.5% of average load 0.117834 LDB: TIME 1119.1 LOAD: AVG 0.117834 MAX 0.160048 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.371 MB LDB: TIME 1119.1 LOAD: AVG 0.117834 MAX 0.160048 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.43 MB LDB: TIME 1119.1 LOAD: AVG 0.117834 MAX 0.160048 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.43 MB LDB: ============== END OF LOAD BALANCING =============== 1119.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1119.11 PRESSURE: 368400 173.908 11.9223 53.0878 -66.8813 -106.373 -157.143 -30.1852 -5.38423 -157.463 GPRESSURE: 368400 188.883 59.9642 9.29688 -79.8427 -91.5208 -110.038 -48.726 -19.6635 -89.1114 PRESSAVG: 368400 91.7587 66.1941 116.578 10.2275 44.3917 -86.2914 36.3224 28.3396 -96.8955 GPRESSAVG: 368400 96.986 68.3987 115.137 -5.52018 37.8061 -85.3456 43.8028 29.3902 -95.682 TIMING: 368400 CPU: 1115.76, 0.0030925/step Wall: 1115.76, 0.0030925/step, 0.113048 hours remaining, 206.882812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 368400 729.2383 2084.6823 2001.1098 109.7937 -206094.3734 17827.6436 113.2832 0.0000 34342.0842 -148886.5382 299.9180 -183228.6224 -148785.5469 299.6625 -29.9762 2.7503 556963.0359 13.0850 13.0367 PRESSURE: 368440 252.434 84.5191 -15.0622 -14.0348 48.7108 -347.454 -55.2657 -131.94 -129.439 GPRESSURE: 368440 269.375 18.326 20.8963 -26.2412 113.953 -340.962 -33.3828 -155.221 -110.563 PRESSAVG: 368440 71.2629 37.0385 85.9851 -42.6317 -44.0691 -169.254 39.8416 4.65924 4.73644 GPRESSAVG: 368440 68.8075 32.9984 92.8973 -33.7903 -41.4254 -167.583 34.9486 0.0110957 3.85679 TIMING: 368440 CPU: 1115.87, 0.00291157/step Wall: 1115.87, 0.00291157/step, 0.106402 hours remaining, 207.343750 MB of memory in use. ENERGY: 368440 714.5970 2128.5779 2000.6062 125.7188 -206375.0843 17958.9483 108.6964 0.0000 34418.2459 -148919.6937 300.5831 -183337.9396 -148827.5089 300.6530 57.2354 90.9216 556824.9926 10.6434 10.4130 PRESSURE: 368480 181.878 248.033 145.58 123.09 -25.6463 37.0913 72.4571 139.758 -232.831 GPRESSURE: 368480 157.673 252.922 171.753 147.121 46.4225 75.1075 37.0026 125.913 -173.052 PRESSAVG: 368480 -30.8371 138.186 17.0432 24.4472 43.2868 -57.6509 -36.8941 131.87 -77.0868 GPRESSAVG: 368480 -30.9686 134.974 15.0549 36.4731 42.7226 -54.7358 -35.7598 139.777 -76.5225 TIMING: 368480 CPU: 1115.99, 0.00289558/step Wall: 1115.99, 0.00289558/step, 0.105785 hours remaining, 207.343750 MB of memory in use. ENERGY: 368480 723.9069 2003.2155 2007.5262 121.7032 -205964.8696 17720.3757 108.4954 0.0000 34333.6328 -148946.0139 299.8442 -183279.6467 -148846.0514 299.6576 -25.5333 10.3479 556824.9186 -21.5457 -21.5895 PRESSURE: 368520 16.9205 57.5684 -20.5821 -79.6781 103.609 169.665 -101.923 93.6996 57.8516 GPRESSURE: 368520 67.2973 115.556 -12.7657 -108.604 189.079 117.84 -125.403 83.5078 36.2215 PRESSAVG: 368520 15.3335 156.001 69.0405 18.7387 174.462 -4.08881 -24.2019 0.891363 -148.335 GPRESSAVG: 368520 15.1998 168.605 63.3159 2.88202 171.642 -1.38746 -20.7347 1.42631 -143.946 TIMING: 368520 CPU: 1116.11, 0.00290243/step Wall: 1116.11, 0.00290243/step, 0.106003 hours remaining, 207.343750 MB of memory in use. ENERGY: 368520 719.6392 2104.9156 1980.0891 119.7743 -205971.0955 17811.2890 109.5659 0.0000 34221.4701 -148904.3522 298.8646 -183125.8224 -148811.6968 299.1753 59.4602 97.5325 556829.0802 13.8202 14.2985 PRESSURE: 368560 350.603 69.4252 -55.6859 0.00951028 -150.036 197.156 -74.3363 48.8115 119.306 GPRESSURE: 368560 341.914 -40.1487 -75.5442 90.0056 -88.7568 178.797 -47.2109 78.1441 160.253 PRESSAVG: 368560 45.2534 121.389 45.925 5.70032 -22.6423 43.3967 2.27298 -89.812 -32.9494 GPRESSAVG: 368560 40.344 107.257 60.9413 22.3724 -14.0539 32.4355 -5.555 -90.2266 -36.2461 TIMING: 368560 CPU: 1116.22, 0.00294134/step Wall: 1116.22, 0.00294134/step, 0.107392 hours remaining, 207.414062 MB of memory in use. ENERGY: 368560 721.1669 2088.5495 1974.1034 128.2519 -206407.9285 18113.4510 122.6092 0.0000 34288.0223 -148971.7744 299.4458 -183259.7967 -148877.1310 300.2410 106.6242 137.8034 556620.3577 -3.4461 -3.3187 PRESSURE: 368600 97.7033 105.5 -146.907 187.604 -250.201 129.988 -118.879 -3.91669 -60.3374 GPRESSURE: 368600 121.679 97.5624 -172.691 129.118 -220.771 121.46 -72.0875 -52.1274 -14.1489 PRESSAVG: 368600 93.0548 -44.4786 44.8625 -38.5588 -88.1479 140.881 47.1658 16.0654 -6.41857 GPRESSAVG: 368600 99.431 -36.9661 33.1821 -46.85 -89.2181 135.401 54.635 16.2326 -12.7727 TIMING: 368600 CPU: 1116.34, 0.00295304/step Wall: 1116.34, 0.00295304/step, 0.107786 hours remaining, 207.414062 MB of memory in use. ENERGY: 368600 705.6379 2076.2228 1970.9503 116.9204 -206300.3110 17812.2647 121.8790 0.0000 34474.9158 -149021.5202 301.0780 -183496.4360 -148918.2466 301.0816 -70.9449 -37.7469 556418.0972 -0.5039 -0.8532 PRESSURE: 368640 21.9329 -174.581 -62.0433 73.7898 -294.521 164.354 -33.9624 39.7777 55.5703 GPRESSURE: 368640 53.8371 -162.881 -37.1985 55.7725 -242.347 146.511 -9.6683 145.458 64.3806 PRESSAVG: 368640 3.58808 -125.647 -50.3853 53.3814 -208.15 125.196 -30.2874 -17.861 92.5423 GPRESSAVG: 368640 0.0685216 -126.875 -52.1389 56.9934 -208.689 134.034 -26.5343 -26.398 95.5808 TIMING: 368640 CPU: 1116.46, 0.00295108/step Wall: 1116.46, 0.00295108/step, 0.107682 hours remaining, 207.414062 MB of memory in use. ENERGY: 368640 745.4545 2051.3761 2000.0542 122.4873 -205976.0566 17597.0654 127.0722 0.0000 34342.7560 -148989.7908 299.9238 -183332.5469 -148895.3120 300.6985 -72.3395 -41.3763 556569.5976 -37.3400 -37.6798 PRESSURE: 368680 -152.105 -107.937 69.4978 126.436 -134.294 97.9078 123.78 -23.0955 304.791 GPRESSURE: 368680 -107.865 -87.1012 90.8014 100.986 -118.036 109.06 124.159 -63.3195 334.664 PRESSAVG: 368680 30.4811 -276.262 35.6095 -20.2965 -23.039 79.2648 91.4055 -38.3331 -1.97542 GPRESSAVG: 368680 36.6314 -274.537 40.7871 -30.4649 -27.7531 76.7244 83.6745 -38.1107 -3.71443 TIMING: 368680 CPU: 1116.58, 0.00294207/step Wall: 1116.58, 0.00294207/step, 0.10732 hours remaining, 207.414062 MB of memory in use. ENERGY: 368680 729.9407 2065.6184 2007.2216 113.5230 -206356.4189 17833.2270 121.4204 0.0000 34460.7273 -149024.7403 300.9541 -183485.4677 -148929.3104 300.6319 6.1310 36.2544 556296.8109 1.8222 1.7213 PRESSURE: 368720 42.4731 28.8788 80.9131 166.545 35.1806 92.4726 66.9413 175.126 230.79 GPRESSURE: 368720 131.859 24.5005 104.284 81.8499 74.6392 76.0999 44.7955 160.581 210.685 PRESSAVG: 368720 -42.4674 -140.558 102.882 47.6089 32.5008 13.4133 113.396 -11.6678 13.7802 GPRESSAVG: 368720 -45.837 -142.502 102.142 60.1894 33.8802 17.3011 115.925 -8.55332 15.6517 TIMING: 368720 CPU: 1116.7, 0.00295429/step Wall: 1116.7, 0.00295429/step, 0.107733 hours remaining, 207.414062 MB of memory in use. ENERGY: 368720 701.9765 2043.8558 2024.0341 126.3339 -206255.1298 17897.7944 110.6808 0.0000 34422.0516 -148928.4029 300.6163 -183350.4545 -148826.6188 300.6045 102.8144 139.0610 555908.2120 1.2712 1.2317 PRESSURE: 368760 -35.4778 -2.24537 -51.8013 20.9022 180.143 -110.329 -75.4924 -12.1666 -165.486 GPRESSURE: 368760 -91.7317 5.50573 -69.7631 -3.63616 238.318 -26.3123 -35.2618 -85.6706 -70.2569 PRESSAVG: 368760 43.636 20.5162 8.71825 95.0871 61.2571 21.4607 -3.82109 125.332 35.1087 GPRESSAVG: 368760 38.718 19.7147 6.87007 92.3771 62.3131 18.4213 -13.49 127.688 37.5434 TIMING: 368760 CPU: 1116.81, 0.00290362/step Wall: 1116.81, 0.00290362/step, 0.105853 hours remaining, 207.414062 MB of memory in use. ENERGY: 368760 757.0150 2047.4130 1994.7546 103.2883 -206114.4739 17847.6513 115.3065 0.0000 34273.1298 -148975.9152 299.3158 -183249.0451 -148875.5140 300.1346 -6.9405 25.4432 556652.0946 46.6673 46.1915 PRESSURE: 368800 -157.564 172.23 157.893 127.976 31.1985 14.095 55.7379 57.4103 -22.1243 GPRESSURE: 368800 -94.1621 169.339 12.0573 114.432 36.0016 48.1563 130.026 28.4097 5.61765 PRESSAVG: 368800 -47.504 -9.41316 124.31 -20.2654 -37.0074 -46.929 67.1539 28.1093 53.5431 GPRESSAVG: 368800 -53.3596 0.428674 126.374 -27.3325 -35.2675 -50.6026 66.0065 23.8886 56.1728 TIMING: 368800 CPU: 1116.93, 0.0029176/step Wall: 1116.93, 0.0029176/step, 0.10633 hours remaining, 207.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 368800 725.2532 2067.5063 1997.4758 124.3600 -206486.8245 17970.9770 124.4264 0.0000 34487.6719 -148989.1541 301.1894 -183476.8260 -148896.5050 299.8152 -49.4967 -17.5143 558584.2924 -10.3228 -10.8181 PRESSURE: 368840 21.0353 16.9 78.4998 -107.117 -129.747 13.6905 -31.4242 31.9635 224.839 GPRESSURE: 368840 41.9199 -19.9736 -1.10116 -66.2144 -81.3409 13.9621 -22.9937 82.505 251.808 PRESSAVG: 368840 -40.5405 1.7996 87.9326 -93.5122 -104.276 -10.7082 -35.543 31.4039 124.703 GPRESSAVG: 368840 -30.0832 -7.99885 95.6832 -91.3646 -109.408 -11.7058 -30.3132 34.6587 118.866 TIMING: 368840 CPU: 1117.05, 0.0029359/step Wall: 1117.05, 0.0029359/step, 0.106965 hours remaining, 207.414062 MB of memory in use. ENERGY: 368840 737.6383 2110.9418 1994.0021 130.2692 -206210.6051 17822.3633 121.5511 0.0000 34370.5785 -148923.2609 300.1668 -183293.8393 -148832.8892 300.4868 38.7090 70.7957 558086.0198 -6.7046 -6.8748 PRESSURE: 368880 185.181 45.5677 -45.9756 -59.2531 -27.4216 -128.601 -10.6027 -152.802 3.35468 GPRESSURE: 368880 194.175 54.6303 -62.5759 -40.6077 19.9863 -87.1852 13.9151 -173.67 41.943 PRESSAVG: 368880 -45.0139 92.9294 -22.4697 -27.5684 3.88704 -0.57136 -64.56 -11.0539 120.995 GPRESSAVG: 368880 -47.463 93.9165 -24.6345 -32.006 3.20246 3.08275 -65.8042 -13.6254 123.274 TIMING: 368880 CPU: 1117.16, 0.00294156/step Wall: 1117.16, 0.00294156/step, 0.107138 hours remaining, 207.414062 MB of memory in use. ENERGY: 368880 735.7556 2066.5435 2004.8774 123.5322 -206356.7422 18085.2949 113.8409 0.0000 34290.4222 -148936.4756 299.4668 -183226.8978 -148836.2664 299.7777 53.7047 85.3680 558230.4537 26.6227 26.3380 PRESSURE: 368920 -58.0486 154.976 -198.762 87.0422 -207.53 -234.737 -24.9972 -189.533 -193.573 GPRESSURE: 368920 -16.4532 120.195 -183.78 127.234 -194.747 -223.999 37.3461 -239.363 -152.861 PRESSAVG: 368920 21.4591 50.0991 -175.626 -32.907 -30.2161 -125.623 -58.4988 -111.175 -92.8383 GPRESSAVG: 368920 22.1887 46.949 -178.179 -27.9298 -33.6559 -119.211 -48.7511 -110.32 -88.4798 TIMING: 368920 CPU: 1117.28, 0.0029275/step Wall: 1117.28, 0.0029275/step, 0.106594 hours remaining, 207.414062 MB of memory in use. ENERGY: 368920 734.0533 2073.7507 2008.1032 119.1694 -205753.5519 17551.5158 121.9847 0.0000 34249.8168 -148895.1580 299.1122 -183144.9748 -148797.8046 298.6442 -153.0505 -121.3539 558859.8502 -33.8651 -33.3157 PRESSURE: 368960 -288.895 129.673 -76.9758 84.1997 -458.792 46.3159 21.3427 97.5977 76.414 GPRESSURE: 368960 -208.973 140.212 -49.1126 50.2717 -390.164 32.9352 72.0155 44.3993 30.8603 PRESSAVG: 368960 75.2848 118.26 -26.8831 61.9728 -214.587 -69.0847 116.386 -12.9602 4.99711 GPRESSAVG: 368960 78.4002 124.238 -26.0361 59.1919 -209.239 -71.5384 110.893 -16.3851 -3.23989 TIMING: 368960 CPU: 1117.4, 0.00299175/step Wall: 1117.4, 0.00299175/step, 0.1089 hours remaining, 207.414062 MB of memory in use. ENERGY: 368960 724.3259 2090.0119 1991.1103 118.0418 -205963.2173 17480.7459 112.4522 0.0000 34595.8930 -148850.6363 302.1345 -183446.5292 -148753.4761 299.3343 -223.7577 -189.4255 558858.1855 -44.7685 -44.6928 PRESSURE: 369000 5.27762 85.4562 -187.287 46.6704 -100.466 -109.39 -114.327 -145.435 -273.042 GPRESSURE: 369000 30.758 49.8502 -107.935 78.0842 -110.614 -97.0348 -113.586 -83.7616 -195.831 PRESSAVG: 369000 80.3786 91.7828 -106.809 52.4829 -120.259 -58.6283 -21.2751 -61.2293 -37.5442 GPRESSAVG: 369000 76.8168 88.0502 -106.218 52.7497 -121.534 -61.2444 -13.6553 -55.3412 -31.7386 TIMING: 369000 CPU: 1117.52, 0.00298251/step Wall: 1117.52, 0.00298251/step, 0.10853 hours remaining, 207.414062 MB of memory in use. ENERGY: 369000 759.6516 2108.9396 1992.9012 112.8689 -205923.6848 17963.1730 119.0570 0.0000 34032.4707 -148834.6229 297.2140 -182867.0935 -148739.9488 299.6293 -122.7434 -91.8960 559335.6141 -25.8083 -25.4851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 369000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 369000 WRITING COORDINATES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 369000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 369040 79.0508 44.4251 -108.543 20.0668 1.65928 100.511 -99.3294 63.6834 -22.4465 GPRESSURE: 369040 100.167 -43.3927 -128.233 62.2672 -12.8655 143.488 -88.9051 115.345 69.9796 PRESSAVG: 369040 122.962 -10.0096 -133.388 -53.0234 -53.2356 -69.0336 -84.6916 -116.78 -65.6207 GPRESSAVG: 369040 121.501 -6.08667 -134.315 -47.2456 -51.5053 -72.4564 -91.0908 -115.593 -65.2164 TIMING: 369040 CPU: 1117.7, 0.00456578/step Wall: 1117.7, 0.00456578/step, 0.166093 hours remaining, 207.539062 MB of memory in use. ENERGY: 369040 700.5050 2066.1598 2005.6438 114.4049 -205754.7437 17558.8011 129.3139 0.0000 34332.8231 -148847.0921 299.8371 -183179.9152 -148743.4081 298.6785 19.4212 52.4270 558023.2516 1.3685 1.5931 PRESSURE: 369080 173.093 -70.9068 -29.0594 -48.0425 90.2688 48.9748 -33.0862 0.302544 185.082 GPRESSURE: 369080 179.334 -81.5207 -66.6867 -17.4271 149.03 87.1579 -18.4552 -57.217 223.009 PRESSAVG: 369080 -115.36 -38.035 -55.3411 -34.6754 -17.3984 95.4075 -68.4898 52.8559 81.5955 GPRESSAVG: 369080 -114.437 -34.6844 -54.5251 -36.9336 -17.1807 91.829 -65.7751 49.2727 79.7681 TIMING: 369080 CPU: 1117.82, 0.00294059/step Wall: 1117.82, 0.00294058/step, 0.106939 hours remaining, 207.539062 MB of memory in use. ENERGY: 369080 729.9006 2090.3184 1987.2122 118.8866 -205963.8331 17935.8564 120.9530 0.0000 34105.8660 -148874.8400 297.8550 -182980.7060 -148781.9166 299.2099 149.4811 183.7911 556996.0621 -17.0542 -17.2832 PRESSURE: 369120 -37.9579 -32.0662 -321.814 -9.04285 -63.2766 125.294 -213.92 104.179 -63.0629 GPRESSURE: 369120 -44.4378 -25.039 -354.073 -21.5341 3.25133 118.958 -284.037 94.1987 -30.6662 PRESSAVG: 369120 1.96481 -10.618 -141.778 5.57912 -62.0312 72.7767 -98.602 33.4816 86.7662 GPRESSAVG: 369120 5.76357 -14.6739 -138.569 8.86015 -63.4226 77.1388 -102.347 32.2458 83.3424 TIMING: 369120 CPU: 1117.94, 0.00294119/step Wall: 1117.94, 0.00294119/step, 0.106929 hours remaining, 207.539062 MB of memory in use. ENERGY: 369120 741.7881 2071.4052 1985.8666 117.7037 -205988.5160 17752.9608 112.8910 0.0000 34325.2137 -148880.6869 299.7706 -183205.9006 -148781.0717 299.0468 -54.7658 -23.9509 557642.3364 8.9000 8.5611 PRESSURE: 369160 270.022 -52.9839 -153.922 -39.0219 -87.7486 -42.403 -22.7193 -91.5444 -141.258 GPRESSURE: 369160 294.546 -97.6545 -100.382 24.7331 -56.5653 8.53799 -76.1097 -162.094 -100.058 PRESSAVG: 369160 52.6173 -102.242 -190.297 -79.3513 -93.8066 0.999807 -60.1748 -29.616 -29.7923 GPRESSAVG: 369160 49.4876 -101.634 -194.251 -75.666 -94.5918 14.8275 -61.916 -37.0509 -24.506 TIMING: 369160 CPU: 1118.06, 0.00296012/step Wall: 1118.06, 0.00296012/step, 0.107584 hours remaining, 207.539062 MB of memory in use. ENERGY: 369160 737.5266 2094.8041 1973.0755 107.5093 -205925.9590 17800.8854 122.3547 0.0000 34274.3833 -148815.4202 299.3267 -183089.8035 -148724.1717 299.3612 13.6718 45.9742 557889.5472 -23.6605 -23.2034 PRESSURE: 369200 74.0564 -23.7412 -88.1425 17.6885 -80.3859 190.502 39.4909 126.214 -187.839 GPRESSURE: 369200 71.4927 -15.2628 -160.136 -11.3935 -48.7829 151.479 120.992 162.113 -112.915 PRESSAVG: 369200 158.32 -30.7002 -120.565 -7.63658 -30.9186 17.02 9.79779 -27.7671 -68.5524 GPRESSAVG: 369200 157.77 -27.4938 -123.488 -18.1075 -33.2422 4.86509 5.72035 -20.4859 -64.691 TIMING: 369200 CPU: 1118.17, 0.00293849/step Wall: 1118.17, 0.00293849/step, 0.106765 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 369200 719.2319 2109.6195 1994.7498 110.1769 -205965.0993 17773.6832 123.1049 0.0000 34295.3436 -148839.1896 299.5098 -183134.5332 -148738.9913 299.6236 -64.7228 -30.0685 557655.2400 19.6162 19.9455 PRESSURE: 369240 -177.365 5.18949 35.479 135.87 -37.4703 97.3541 65.4853 -19.6318 -95.6583 GPRESSURE: 369240 -179.549 76.7607 -20.2225 57.7626 4.74761 46.2933 166.134 6.51173 -42.5913 PRESSAVG: 369240 -6.38318 24.6723 -106.993 114.268 67.8589 -31.3759 -21.8033 -129.648 -96.1629 GPRESSAVG: 369240 0.140647 21.506 -104.586 124.011 66.4454 -25.797 -26.2318 -135.404 -100.526 TIMING: 369240 CPU: 1118.29, 0.00291778/step Wall: 1118.29, 0.00291778/step, 0.10598 hours remaining, 207.539062 MB of memory in use. ENERGY: 369240 758.3052 2118.8800 1967.2617 111.7461 -205903.3356 17623.7404 120.4327 0.0000 34426.3223 -148776.6471 300.6536 -183202.9695 -148687.0624 300.4673 -103.4980 -72.4643 556874.3381 -11.5624 -11.3133 PRESSURE: 369280 -100.772 -199.13 -26.6404 -113.576 64.2368 23.5931 -70.2042 -143.435 -216.535 GPRESSURE: 369280 -53.1257 -278.93 -58.4249 -140.551 60.6819 -2.10528 -32.0182 -143.574 -164.855 PRESSAVG: 369280 -61.4245 -131.52 15.9854 -8.37649 65.5151 29.0303 5.82217 -108.992 -3.43213 GPRESSAVG: 369280 -64.8022 -146.921 15.0549 -4.0483 70.7929 19.2715 23.2558 -104.583 -4.80501 TIMING: 369280 CPU: 1118.41, 0.00290602/step Wall: 1118.41, 0.00290602/step, 0.105521 hours remaining, 207.539062 MB of memory in use. ENERGY: 369280 722.0342 2071.9345 1957.6750 124.3108 -205654.9650 17482.9311 109.9810 0.0000 34414.8921 -148771.2063 300.5538 -183186.0984 -148671.9838 299.4497 -84.3567 -52.4331 557727.0540 0.2195 0.3952 PRESSURE: 369320 -15.4022 164.647 -143.941 211.006 214.909 228.42 -219.98 73.9051 -19.788 GPRESSURE: 369320 47.7629 146.555 -52.8019 161.928 219.753 244.313 -247.739 88.4271 8.1932 PRESSAVG: 369320 18.5077 -37.8816 -1.83514 22.3378 82.9585 250.307 -74.0853 77.0121 -76.9934 GPRESSAVG: 369320 18.7949 -26.5951 -11.8038 12.7177 83.3451 245.847 -78.2747 80.3261 -76.0406 TIMING: 369320 CPU: 1118.52, 0.00293781/step Wall: 1118.52, 0.00293781/step, 0.106643 hours remaining, 207.539062 MB of memory in use. ENERGY: 369320 716.4233 2056.6664 1970.0852 110.2669 -205884.2666 17759.2524 114.3820 0.0000 34312.3023 -148844.8882 299.6579 -183157.1905 -148751.7806 299.6139 59.9064 91.9029 556826.5779 8.1576 8.6998 PRESSURE: 369360 7.71468 -127.005 37.1335 -126.836 340.735 -88.3637 -52.4665 -101.676 -65.2161 GPRESSURE: 369360 36.8835 -106.202 -26.9255 -95.4681 381.015 -156.622 -21.6222 -77.8436 -33.5897 PRESSAVG: 369360 -80.6872 -104.832 70.2876 -93.8771 63.38 62.55 -15.5666 -30.8749 -14.7736 GPRESSAVG: 369360 -80.5236 -94.6192 77.4112 -90.0311 67.86 68.5706 -13.6942 -30.111 -20.0697 TIMING: 369360 CPU: 1118.64, 0.00290521/step Wall: 1118.64, 0.00290521/step, 0.105427 hours remaining, 207.539062 MB of memory in use. ENERGY: 369360 734.5374 2082.4117 1955.3182 120.5949 -206095.6919 17904.1765 115.1522 0.0000 34303.8170 -148879.6840 299.5838 -183183.5010 -148787.7274 298.5879 94.4112 128.1029 555915.1917 -10.6936 -10.9111 PRESSURE: 369400 -30.8484 40.6943 -91.4942 -26.4837 225.243 -119.694 -189.224 -71.149 83.1122 GPRESSURE: 369400 27.1625 10.5295 -199.093 -29.2689 237.216 -95.7395 -68.3038 -149.722 110.391 PRESSAVG: 369400 -97.9454 -70.8341 20.093 -103.042 56.3194 -106.807 -73.8491 -72.0459 -79.59 GPRESSAVG: 369400 -94.2191 -87.1081 15.7321 -96.8616 52.4375 -104.742 -76.8611 -75.2027 -79.8727 TIMING: 369400 CPU: 1118.76, 0.00293036/step Wall: 1118.76, 0.00293036/step, 0.106307 hours remaining, 207.539062 MB of memory in use. ENERGY: 369400 700.6389 2078.0033 1991.4662 109.9422 -206070.4169 17737.1806 113.9860 0.0000 34448.8336 -148890.3661 300.8502 -183339.1997 -148787.5643 299.2891 92.5023 124.9232 556194.0390 -40.4053 -40.5514 PRESSURE: 369440 -135.508 -126.573 29.5503 -156.537 73.7383 83.1873 -115.87 99.5383 -58.4289 GPRESSURE: 369440 -111.634 -147.233 73.3296 -150.809 86.0132 161.521 -148.147 154.572 4.48076 PRESSAVG: 369440 -39.8838 -101.825 130.314 -148.393 50.2793 5.86049 11.3705 36.7511 -26.932 GPRESSAVG: 369440 -40.6464 -96.3723 131.551 -154.961 49.7732 8.70475 8.09289 31.9489 -24.9542 TIMING: 369440 CPU: 1118.88, 0.00295933/step Wall: 1118.88, 0.00295933/step, 0.107325 hours remaining, 207.539062 MB of memory in use. ENERGY: 369440 717.8907 2125.7179 1977.6425 97.3362 -206072.2801 17691.9534 115.6024 0.0000 34400.9903 -148945.1466 300.4324 -183346.1369 -148850.5008 299.7791 -40.0663 -7.0468 556625.2697 -5.5122 -5.2758 PRESSURE: 369480 -75.6334 -244.128 66.7128 -229.089 -173.546 318.315 19.306 329.014 -31.4449 GPRESSURE: 369480 -66.6526 -234.768 102.604 -181.244 -125.31 298.811 -91.1334 305.292 19.4499 PRESSAVG: 369480 -4.72575 -135.29 151.677 -157.959 29.2367 175.6 47.6103 191.079 -4.40745 GPRESSAVG: 369480 -5.44964 -138.235 163.956 -159.194 34.2057 176.866 51.2686 197.531 -8.78675 TIMING: 369480 CPU: 1118.99, 0.00294047/step Wall: 1118.99, 0.00294047/step, 0.106608 hours remaining, 207.539062 MB of memory in use. ENERGY: 369480 744.3481 2134.2485 1975.6050 117.9412 -206106.1389 17733.6236 117.7607 0.0000 34376.5820 -148906.0297 300.2192 -183282.6118 -148810.5164 300.2825 -93.5416 -57.5043 556407.5974 6.7012 6.6564 PRESSURE: 369520 163.165 -97.3543 -191.989 -11.3944 33.3387 -30.9487 -150.908 -12.7247 -71.4977 GPRESSURE: 369520 234.723 -90.7407 -213.947 14.6808 53.7789 -141.231 -147.887 49.4949 -53.5152 PRESSAVG: 369520 101.95 -215.451 -30.4297 -154.465 -59.1212 51.1809 -32.9187 69.5543 -34.1282 GPRESSAVG: 369520 105.226 -210.946 -38.647 -152.079 -63.0711 42.0877 -36.8131 76.5644 -32.0837 TIMING: 369520 CPU: 1119.11, 0.00289248/step Wall: 1119.11, 0.00289248/step, 0.104836 hours remaining, 207.539062 MB of memory in use. ENERGY: 369520 743.7565 2101.6677 1986.3184 111.6101 -206209.4614 18059.9090 111.2592 0.0000 34135.0631 -148959.8775 298.1100 -183094.9406 -148868.7436 299.0697 41.6686 78.3289 556476.8967 2.9002 3.3572 PRESSURE: 369560 -6.33061 -229.689 -182.557 -145.683 -255.594 75.1669 -143.885 75.8639 88.3075 GPRESSURE: 369560 37.3682 -250.73 -89.6144 -67.7497 -197.308 113.88 -212.111 44.3987 92.5371 PRESSAVG: 369560 116.993 -117.286 -93.282 -37.3633 -52.3364 -53.2477 -47.9127 -41.7882 -27.9435 GPRESSAVG: 369560 113.811 -115.537 -95.0339 -37.6519 -49.9934 -43.4666 -49.6252 -50.9719 -26.9607 TIMING: 369560 CPU: 1119.23, 0.0029204/step Wall: 1119.23, 0.0029204/step, 0.105816 hours remaining, 207.539062 MB of memory in use. ENERGY: 369560 760.8901 2038.6672 1989.2179 109.9690 -205952.8895 17758.5279 106.4214 0.0000 34214.2914 -148974.9045 298.8019 -183189.1959 -148881.4656 299.4514 -57.8725 -22.4677 557198.6618 12.2378 12.2857 PRESSURE: 369600 81.0597 22.6171 -77.8486 145.21 -25.8862 -214.988 -77.396 -235.367 149.134 GPRESSURE: 369600 161.203 36.1031 9.76763 210.668 -29.5198 -187.421 -135.039 -213.825 186.288 PRESSAVG: 369600 91.2106 -76.0496 -30.9182 24.7615 -81.8086 -78.7798 -15.2003 -76.5235 98.0424 GPRESSAVG: 369600 87.8675 -78.785 -31.2985 23.3878 -80.3244 -79.1449 -4.80401 -73.7997 100.736 TIMING: 369600 CPU: 1119.34, 0.00292951/step Wall: 1119.34, 0.00292951/step, 0.106113 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 369600 698.9698 2105.5129 1964.3899 115.0660 -206131.6121 17765.8446 114.7110 0.0000 34365.2351 -149001.8827 300.1201 -183367.1178 -148904.6350 299.6593 68.1026 105.9904 556522.4849 35.8148 36.0929 PRESSURE: 369640 55.9391 63.2041 56.2253 170.222 -72.5742 28.4222 15.8876 -42.6694 334.883 GPRESSURE: 369640 46.2823 74.8375 100.111 138.152 1.12324 7.78326 -41.2365 -136.629 370.359 PRESSAVG: 369640 -72.4029 -26.6287 23.5294 98.36 -105.351 -38.4881 0.855509 -103.157 45.091 GPRESSAVG: 369640 -72.9071 -20.5144 24.5577 90.6689 -107.548 -43.9672 -0.319083 -96.5336 47.0467 TIMING: 369640 CPU: 1119.46, 0.00294142/step Wall: 1119.46, 0.00294142/step, 0.106512 hours remaining, 207.539062 MB of memory in use. ENERGY: 369640 765.1824 2073.4216 1985.1381 113.9581 -206511.7662 18142.5370 114.3717 0.0000 34303.6420 -149013.5152 299.5822 -183317.1572 -148920.2694 299.4732 106.0828 139.2550 556690.5324 -44.2209 -44.4694 PRESSURE: 369680 195.839 -118.26 3.09604 -29.0654 89.1577 -121.812 5.79189 -72.9257 282.445 GPRESSURE: 369680 215.881 -150.586 -7.18074 -63.1616 82.9283 -108.083 -64.6993 -96.7772 353.039 PRESSAVG: 369680 163.473 -85.2705 46.2352 6.87243 -73.1101 -170.915 40.2321 -184.807 -30.5232 GPRESSAVG: 369680 156.666 -90.2615 57.6944 4.12607 -72.1792 -161.818 42.6893 -187.624 -25.9211 TIMING: 369680 CPU: 1119.58, 0.00293257/step Wall: 1119.58, 0.00293257/step, 0.106159 hours remaining, 207.539062 MB of memory in use. ENERGY: 369680 762.6191 2103.8415 1984.7180 115.0773 -206374.3293 18086.4725 111.7365 0.0000 34136.6641 -149073.2003 298.1240 -183209.8644 -148983.0695 298.2836 189.1473 217.2826 556282.1228 19.9464 19.5218 PRESSURE: 369720 37.0944 111.619 -15.3149 114.349 -194.435 -215.359 -30.4008 -112.781 -223.939 GPRESSURE: 369720 108.547 117.012 -19.0221 70.5078 -188.855 -216.397 -18.9276 -101.279 -196.535 PRESSAVG: 369720 92.0403 26.7315 -72.9915 77.9528 -150.138 -193.58 -85.5927 -110.336 58.6166 GPRESSAVG: 369720 99.6165 21.537 -80.0382 92.2939 -152.681 -198.836 -92.5867 -110.101 55.0926 TIMING: 369720 CPU: 1119.7, 0.00291581/step Wall: 1119.7, 0.00291581/step, 0.10552 hours remaining, 207.539062 MB of memory in use. ENERGY: 369720 756.2734 2024.0566 1984.0895 105.7850 -205875.8643 17677.9536 110.5480 0.0000 34130.4742 -149086.6841 298.0699 -183217.1583 -148991.8790 299.0082 -127.0932 -92.2810 557551.2603 0.1728 0.6759 PRESSURE: 369760 126.418 135.276 12.0857 44.9415 125.647 70.5325 -55.4713 27.3926 312.134 GPRESSURE: 369760 130.402 192.371 20.8554 -35.4719 168.634 108.031 -65.1543 37.6174 354.479 PRESSAVG: 369760 120.695 176.123 109.914 122.892 -28.3052 -151.376 75.6578 -108.34 -37.4389 GPRESSAVG: 369760 112.664 191.756 104.477 114.563 -20.7667 -153.431 78.0401 -110.735 -37.7932 TIMING: 369760 CPU: 1119.81, 0.00293396/step Wall: 1119.81, 0.00293396/step, 0.106144 hours remaining, 207.539062 MB of memory in use. ENERGY: 369760 741.4953 2048.1900 1995.4944 112.7472 -206180.2277 17974.0911 118.1438 0.0000 34105.8167 -149084.2493 297.8546 -183190.0660 -148988.6235 298.0634 188.0664 217.8386 557724.0883 18.3170 18.0347 PRESSURE: 369800 -42.4536 235.021 -6.39471 160.809 223.904 98.5061 -56.5903 -27.8343 306.509 GPRESSURE: 369800 -14.5429 244.67 67.1087 122.314 315.431 11.2333 -5.65178 -16.0105 301.125 PRESSAVG: 369800 -33.0181 164.025 -55.8531 82.9538 57.0121 -17.0874 -125.154 -128.373 28.1398 GPRESSAVG: 369800 -28.4489 142.976 -50.6026 93.6999 52.9767 -23.7085 -126.661 -125.657 28.1213 TIMING: 369800 CPU: 1119.93, 0.00292297/step Wall: 1119.93, 0.00292297/step, 0.105714 hours remaining, 207.539062 MB of memory in use. ENERGY: 369800 759.5088 2067.5125 1993.5687 117.0887 -206445.8031 18196.9335 112.8274 0.0000 34141.6325 -149056.7310 298.1674 -183198.3635 -148959.5471 298.6653 162.6532 200.6709 557829.2155 17.3779 17.5497 PRESSURE: 369840 -16.5994 281.609 -36.0554 215.196 -60.9202 160.041 -45.9657 -15.1385 -124.047 GPRESSURE: 369840 -0.0515817 256.213 -2.56295 239.891 -29.8136 171.664 -57.6672 32.9815 -70.8884 PRESSAVG: 369840 46.4349 235.641 51.9731 171.954 77.691 164.353 22.7875 24.3905 -5.73714 GPRESSAVG: 369840 40.7019 241.279 44.1946 168.414 74.6553 166.54 24.3868 23.6922 2.70572 TIMING: 369840 CPU: 1120.05, 0.00293163/step Wall: 1120.05, 0.00293163/step, 0.105995 hours remaining, 207.539062 MB of memory in use. ENERGY: 369840 717.2755 2054.7109 1978.4561 121.4915 -206324.2034 17971.2576 115.2400 0.0000 34355.7035 -149010.0682 300.0369 -183365.7718 -148915.4434 298.7405 -67.1890 -33.5845 557802.8044 39.4629 39.3543 PRESSURE: 369880 -52.785 2.41284 23.7039 -52.7793 177.247 175.621 131.541 -55.5367 -123.751 GPRESSURE: 369880 -27.062 -52.9161 21.5707 -60.9347 178.242 197.821 173.893 -50.0005 -50.3107 PRESSAVG: 369880 118.753 37.8677 -163.917 -24.6275 95.9189 213.389 -107.007 22.1021 -194.099 GPRESSAVG: 369880 130.576 29.3793 -157.737 -27.918 98.2814 222.77 -109.095 17.8936 -208.766 TIMING: 369880 CPU: 1120.16, 0.00290181/step Wall: 1120.16, 0.00290181/step, 0.104884 hours remaining, 207.539062 MB of memory in use. ENERGY: 369880 731.9992 2080.2525 1977.3287 114.2422 -206319.5665 18042.2436 118.4090 0.0000 34248.8449 -149006.2464 299.1037 -183255.0913 -148911.6325 299.3398 0.2368 33.6233 557392.7778 6.8576 6.6969 PRESSURE: 369920 -58.3482 -46.8151 -381.519 -63.6155 -168.042 69.6982 -225.324 -163.134 -43.3434 GPRESSURE: 369920 -116.416 -58.0501 -381.423 19.1965 -141.022 41.2302 -212.627 -142.019 95.3853 PRESSAVG: 369920 -28.9533 -86.1449 -169.291 -131.359 79.1056 208.596 -23.844 -42.6455 24.1174 GPRESSAVG: 369920 -31.9027 -73.9673 -170.563 -129.911 82.2434 198.694 -22.9285 -38.0884 25.4627 TIMING: 369920 CPU: 1120.28, 0.00291088/step Wall: 1120.28, 0.00291088/step, 0.10518 hours remaining, 207.539062 MB of memory in use. ENERGY: 369920 752.0847 2069.3437 1986.3188 127.4497 -206001.0767 17658.6207 130.5207 0.0000 34324.2485 -148952.4899 299.7622 -183276.7384 -148855.6110 299.3624 -89.9111 -54.0176 557026.1352 24.7566 25.2678 PRESSURE: 369960 -113.294 15.7796 -148.817 17.6612 -13.7322 242.108 40.4544 1.01773 -25.4415 GPRESSURE: 369960 -34.1261 -115.555 -108.183 39.6358 -6.05847 187.834 -10.1934 -27.4932 -18.8143 PRESSAVG: 369960 -110.31 -55.3985 -258.944 -54.7467 -59.9814 154.498 -81.1008 -78.4701 4.11532 GPRESSAVG: 369960 -110.546 -55.0563 -262.609 -57.4693 -65.4366 160.051 -78.4545 -83.8992 9.67054 TIMING: 369960 CPU: 1120.4, 0.00292432/step Wall: 1120.4, 0.00292432/step, 0.105633 hours remaining, 207.539062 MB of memory in use. ENERGY: 369960 707.7971 2021.6571 1985.4442 118.4234 -206197.2329 17734.1364 123.2301 0.0000 34483.3696 -149023.1750 301.1518 -183506.5446 -148926.6807 299.3830 -50.8225 -19.6663 557220.3656 -55.3921 -55.4373 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 370000 80.9193 -115.153 -133.194 -99.2751 151.871 -32.9703 32.6334 -160.311 -158.415 GPRESSURE: 370000 148.771 -120.074 -202.811 -88.335 194.721 -109.117 7.19798 -108.719 -153.108 PRESSAVG: 370000 47.0513 -14.2616 -45.5186 -10.4931 121.811 126.93 133.113 -74.3184 -102.36 GPRESSAVG: 370000 53.7611 -11.5208 -42.5741 -13.206 119.418 120.444 130.361 -63.3679 -105.076 TIMING: 370000 CPU: 1120.55, 0.00375006/step Wall: 1120.55, 0.00375006/step, 0.135419 hours remaining, 207.539062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370000 742.4771 2053.0602 1975.0862 121.6934 -206218.4409 17884.9761 124.8862 0.0000 34231.2576 -149085.0042 298.9501 -183316.2617 -148988.8236 299.3484 24.7918 63.4613 557406.7423 22.1672 22.7010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 PRESSURE: 370040 211.541 -128.016 -77.2174 -108.267 39.2457 -134.68 11.309 -157.221 -123.605 GPRESSURE: 370040 246.819 -60.5151 -118.051 -194.218 56.5059 -81.5394 51.5842 -249.155 -72.8717 PRESSAVG: 370040 67.0445 -117.52 -116.46 -87.3334 89.9729 -11.0698 26.1377 -78.9922 -15.0359 GPRESSAVG: 370040 54.3344 -113.423 -113.042 -87.5499 93.1164 -6.84904 26.9849 -81.8303 -5.90777 TIMING: 370040 CPU: 1120.66, 0.00295278/step Wall: 1120.66, 0.00295278/step, 0.106595 hours remaining, 207.539062 MB of memory in use. ENERGY: 370040 696.7382 2070.7299 1970.8445 123.7253 -206363.0074 17983.1946 125.7835 0.0000 34368.5452 -149023.4463 300.1491 -183391.9915 -148925.7106 299.9254 42.3936 76.8177 557177.6189 47.3272 47.1810 PRESSURE: 370080 56.3563 -113.918 -220.006 -133.068 -135.79 104.559 -225.581 114.609 -34.5917 GPRESSURE: 370080 111.425 -94.9908 -157.14 -142.963 -69.097 7.51162 -124.983 107.008 -50.2267 PRESSAVG: 370080 47.631 -27.9596 85.7205 -46.11 -83.3196 -47.6284 126.013 -49.7159 -90.1291 GPRESSAVG: 370080 52.0231 -26.4971 84.1058 -37.8075 -82.5148 -53.0502 126.2 -47.3494 -93.973 TIMING: 370080 CPU: 1120.78, 0.00290425/step Wall: 1120.78, 0.00290425/step, 0.104811 hours remaining, 207.539062 MB of memory in use. ENERGY: 370080 752.0680 2057.8017 1969.3407 94.9609 -206128.1267 17744.7042 112.7753 0.0000 34377.8946 -149018.5813 300.2307 -183396.4759 -148920.2949 299.2754 -38.0085 -2.6327 556504.9920 -41.9392 -41.4882 PRESSURE: 370120 273.38 19.5094 -9.42286 2.40895 47.3083 -402.177 -106.412 -297.876 63.0909 GPRESSURE: 370120 278.174 45.5844 94.0005 8.45926 120.717 -388.944 -54.3729 -415.683 83.062 PRESSAVG: 370120 178.175 66.4782 23.1928 55.2394 -48.8077 -209.045 -45.5466 -156.278 -45.4953 GPRESSAVG: 370120 183.573 62.3139 16.8402 50.0164 -47.1744 -211.982 -38.954 -163.494 -52.6492 TIMING: 370120 CPU: 1120.9, 0.00292536/step Wall: 1120.9, 0.00292536/step, 0.105541 hours remaining, 207.644531 MB of memory in use. ENERGY: 370120 685.4958 2067.4630 1979.1555 110.2162 -206453.6785 17972.8094 115.0464 0.0000 34416.9125 -149106.5796 300.5715 -183523.4921 -149011.7949 299.4124 127.9265 160.6513 555683.7405 27.9572 27.9163 PRESSURE: 370160 245.357 1.36499 58.8989 -23.7513 75.785 -108.65 44.8735 37.5205 334.176 GPRESSURE: 370160 277.197 -40.0083 84.9601 27.972 136.128 -163.03 40.4172 3.67413 332.652 PRESSAVG: 370160 51.0871 28.5643 120.16 -0.694074 -22.4679 -200.623 50.9423 -73.4602 68.6824 GPRESSAVG: 370160 52.3317 28.2248 118.272 0.644507 -25.0749 -193.479 42.3482 -68.2893 70.1943 TIMING: 370160 CPU: 1121.01, 0.00290932/step Wall: 1121.01, 0.00290932/step, 0.10493 hours remaining, 207.644531 MB of memory in use. ENERGY: 370160 717.8110 1988.2868 1969.0836 118.2061 -206497.5206 18027.8112 123.2973 0.0000 34412.0411 -149140.9835 300.5289 -183553.0246 -149044.2083 299.0086 218.4395 248.6588 554299.0189 32.4339 32.4837 PRESSURE: 370200 -26.0374 -48.1084 20.2802 4.8751 102.852 -98.8182 44.0884 25.8981 -79.1623 GPRESSURE: 370200 -16.4162 -44.4197 107.546 -51.2588 201.576 -103.511 28.3475 26.8179 -67.7691 PRESSAVG: 370200 -8.54772 37.0458 67.911 43.3067 85.185 -181.241 80.3988 -22.244 68.0395 GPRESSAVG: 370200 -11.304 34.2027 78.1162 36.3652 87.7101 -182.458 85.2236 -22.7404 70.9972 TIMING: 370200 CPU: 1121.13, 0.00291189/step Wall: 1121.13, 0.00291189/step, 0.10499 hours remaining, 207.644531 MB of memory in use. ENERGY: 370200 758.7812 2054.6225 1961.1784 111.7209 -206037.0084 17767.9166 119.3259 0.0000 34077.9055 -149185.5573 297.6108 -183263.4629 -149089.4124 298.7496 -0.7824 39.1302 554932.7729 48.2256 49.1344 PRESSURE: 370240 -72.6014 3.41179 -132.627 125.015 146.189 0.588941 -64.2923 -25.6751 26.7367 GPRESSURE: 370240 -14.2776 -69.9044 -53.5244 179.533 172.598 6.68241 -155.318 -79.6272 38.5496 PRESSAVG: 370240 79.9976 66.8651 -32.6801 163.944 -69.6794 -64.0949 11.3015 -0.410594 -52.8473 GPRESSAVG: 370240 84.9327 63.9239 -37.2952 172.623 -70.8363 -62.2142 1.01968 -5.68453 -56.7939 TIMING: 370240 CPU: 1121.25, 0.00290363/step Wall: 1121.25, 0.00290362/step, 0.10466 hours remaining, 207.644531 MB of memory in use. ENERGY: 370240 694.1075 2042.5871 1967.0370 111.4041 -205803.8636 17690.1273 120.7259 0.0000 34011.3161 -149166.5586 297.0293 -183177.8747 -149064.6761 298.1344 33.4416 65.6233 554720.5928 -14.1763 -14.2325 PRESSURE: 370280 -195.348 -193.818 -128.391 -89.2368 -39.3762 92.3336 -84.7445 12.3997 -89.2957 GPRESSURE: 370280 -151.152 -339.605 -89.1312 -26.7431 15.094 174.092 -141.67 6.26966 -83.807 PRESSAVG: 370280 -21.9131 -170.135 -196.409 -51.883 90.1537 181.169 -132.472 92.5199 -29.6918 GPRESSAVG: 370280 -24.7359 -169.298 -192.441 -55.1331 88.1499 188.686 -127.813 89.9657 -26.2653 TIMING: 370280 CPU: 1121.36, 0.00290164/step Wall: 1121.36, 0.00290164/step, 0.104556 hours remaining, 207.644531 MB of memory in use. ENERGY: 370280 732.4118 2048.3683 1996.9875 111.1720 -206070.3796 17690.0546 121.5425 0.0000 34261.0232 -149108.8197 299.2100 -183369.8429 -149010.7301 298.9590 -108.0068 -73.2883 555192.9603 12.8496 12.3829 PRESSURE: 370320 53.8417 99.0056 213.617 178.832 326.433 61.3447 183.992 -52.6965 213.221 GPRESSURE: 370320 53.9838 129.59 58.7447 182.692 354.96 30.0066 230.797 -131.313 266.149 PRESSAVG: 370320 -58.5546 -62.7524 21.8037 33.9247 45.6732 44.4895 22.6813 -33.6844 82.2466 GPRESSAVG: 370320 -62.9791 -50.3856 16.4599 39.1697 47.7276 44.59 22.7817 -47.4664 83.3662 TIMING: 370320 CPU: 1121.48, 0.0029067/step Wall: 1121.48, 0.0029067/step, 0.104706 hours remaining, 207.644531 MB of memory in use. ENERGY: 370320 691.8920 2064.2411 1988.8533 113.6133 -206560.5226 18095.4333 125.3834 0.0000 34375.6938 -149105.4123 300.2115 -183481.1061 -149014.7781 298.8078 197.8319 225.0308 555433.7826 23.1218 22.7049 PRESSURE: 370360 82.0182 -35.8132 119.071 -23.7337 51.2813 93.001 143.438 -4.60329 178.286 GPRESSURE: 370360 124.383 -115.727 125.316 6.41188 110.398 113.176 100.919 18.1816 179.91 PRESSAVG: 370360 -140.468 -16.6618 14.4278 33.4151 122.835 32.2212 6.64792 -79.2564 32.6487 GPRESSAVG: 370360 -134.295 -26.2175 10.0624 32.0485 121.514 38.1395 14.7013 -69.8376 29.0454 TIMING: 370360 CPU: 1121.6, 0.00293542/step Wall: 1121.6, 0.00293542/step, 0.105708 hours remaining, 207.644531 MB of memory in use. ENERGY: 370360 724.8835 2039.8537 1953.0072 112.4593 -206242.4354 17827.7926 112.8248 0.0000 34363.0378 -149108.5766 300.1010 -183471.6144 -149012.0529 299.2016 103.8619 138.2306 556028.2261 5.0052 5.4215 PRESSURE: 370400 -162.91 136.767 138.157 42.4315 -139.672 174.655 211.6 173.573 72.7411 GPRESSURE: 370400 -132.346 172.711 130.343 61.423 -97.8071 236.564 263.196 166.093 100.551 PRESSAVG: 370400 19.9122 76.2019 59.196 23.4219 -96.4678 108.157 107.079 44.6068 138.266 GPRESSAVG: 370400 14.7636 76.7187 63.7666 23.7084 -96.9978 103.271 102.215 52.9372 143.612 TIMING: 370400 CPU: 1121.71, 0.00290367/step Wall: 1121.71, 0.00290368/step, 0.104532 hours remaining, 207.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370400 726.8173 2064.4764 1965.5153 119.3028 -205888.3832 17578.9220 111.1008 0.0000 34229.7135 -149092.5350 298.9366 -183322.2485 -148989.1195 299.0543 -76.6136 -43.2007 557598.6355 20.5702 20.4591 PRESSURE: 370440 -132.993 25.9736 -106.381 -66.9973 -182.858 154.679 -57.4168 159.36 -141.339 GPRESSURE: 370440 -133.835 46.634 -111.704 -31.3668 -112.003 171.911 -52.9755 127.625 -92.8644 PRESSAVG: 370440 -26.4833 108.97 20.1069 3.92138 43.125 -46.5724 94.3481 -24.7547 -85.8848 GPRESSAVG: 370440 -28.4246 118.238 17.7039 7.53005 46.2005 -59.1241 95.0472 -20.9234 -86.0992 TIMING: 370440 CPU: 1121.83, 0.00294293/step Wall: 1121.83, 0.00294293/step, 0.105913 hours remaining, 207.644531 MB of memory in use. ENERGY: 370440 767.2756 2038.8855 2004.8646 110.9069 -205797.5528 17686.8330 114.3676 0.0000 34072.6456 -149001.7739 297.5649 -183074.4196 -148903.4605 298.0088 -152.3966 -112.9010 558265.0968 -23.0810 -22.7744 PRESSURE: 370480 -51.4812 116.716 14.0101 66.5832 -27.5397 5.37646 5.61373 -38.0733 -104.88 GPRESSURE: 370480 23.2617 145.957 -72.1359 -22.1285 -62.4698 -92.3802 38.8779 97.1039 -47.4118 PRESSAVG: 370480 33.5386 47.3252 -150.629 -25.8763 4.53816 87.1155 -144.631 80.8862 -10.1196 GPRESSAVG: 370480 40.2072 36.4238 -141.272 -32.3241 3.20189 94.694 -155.182 74.9048 -16.9267 TIMING: 370480 CPU: 1121.95, 0.00289715/step Wall: 1121.95, 0.00289715/step, 0.104233 hours remaining, 207.644531 MB of memory in use. ENERGY: 370480 774.7459 2045.1500 1975.2141 117.4955 -206262.1580 17982.9785 115.6781 0.0000 34289.4796 -148961.4163 299.4586 -183250.8959 -148866.1156 298.6818 -61.3002 -28.8733 559084.0771 9.3191 8.8275 PRESSURE: 370520 252.049 114.649 80.7773 126.118 76.6611 92.1868 111.322 24.1702 200.343 GPRESSURE: 370520 300.78 154.285 66.3539 126.817 135.867 -9.67303 107.848 83.6464 184.944 PRESSAVG: 370520 167.554 -56.366 124.215 -77.3838 11.538 39.7167 135.372 -35.2887 -153.533 GPRESSAVG: 370520 161.581 -42.7475 125.062 -74.065 16.1975 35.3956 141.894 -30.283 -151.28 TIMING: 370520 CPU: 1122.06, 0.00291816/step Wall: 1122.06, 0.00291816/step, 0.104956 hours remaining, 207.644531 MB of memory in use. ENERGY: 370520 780.9150 2111.0998 1967.4905 102.5852 -206583.3497 18267.0927 116.4270 0.0000 34271.3190 -148966.4204 299.3000 -183237.7394 -148873.8117 299.0248 176.3508 207.1973 558368.9229 8.5197 8.8327 PRESSURE: 370560 -148.369 -125.134 90.7803 -59.6119 -110.954 -38.7928 45.8164 -144.787 -5.89284 GPRESSURE: 370560 -107.107 -132.437 101.479 -10.0837 -88.8158 -164.899 6.45446 -107.43 26.5727 PRESSAVG: 370560 10.7939 -25.1653 12.4716 15.5032 18.6702 45.2182 13.2378 -38.5385 10.1651 GPRESSAVG: 370560 9.32753 -35.2148 9.40586 17.6242 13.4187 43.137 14.3897 -35.4367 16.6741 TIMING: 370560 CPU: 1122.18, 0.00289414/step Wall: 1122.18, 0.00289414/step, 0.104061 hours remaining, 207.644531 MB of memory in use. ENERGY: 370560 754.5741 2102.3586 1986.5627 135.8889 -205945.8548 17786.1466 111.9818 0.0000 34030.4377 -149037.9045 297.1963 -183068.3422 -148938.6565 298.8028 -88.4054 -56.4501 558061.2848 13.2097 13.1401 PRESSURE: 370600 -281.35 -72.7038 11.6341 26.8562 -251.152 10.7467 -57.9661 10.6456 -62.6429 GPRESSURE: 370600 -262.158 -97.7524 -2.56414 -53.1781 -222.262 46.6016 -98.967 32.6167 -1.73897 PRESSAVG: 370600 -161.048 -45.0256 -5.73777 40.1432 18.547 -14.1661 -75.5843 -75.2358 153.679 GPRESSAVG: 370600 -157.642 -42.3637 -3.51762 28.3198 17.1101 -18.1609 -80.8337 -81.5709 151.538 TIMING: 370600 CPU: 1122.29, 0.00290915/step Wall: 1122.29, 0.00290915/step, 0.104568 hours remaining, 207.644531 MB of memory in use. ENERGY: 370600 776.6140 2068.1295 1983.6822 107.6454 -205906.8426 17639.1001 112.9930 0.0000 34196.8260 -149021.8523 298.6494 -183218.6782 -148920.2143 298.4406 -198.3814 -162.0531 558216.0255 3.7262 3.6686 PRESSURE: 370640 90.025 -28.043 276.909 61.1193 55.2586 34.1311 247.946 111.259 -149.084 GPRESSURE: 370640 127.036 -101.307 248.369 115.739 86.3818 100.687 221.822 134.111 -113.789 PRESSAVG: 370640 -151.853 -40.2892 74.9609 60.0241 -26.6804 -45.9958 25.6654 -2.9364 0.176808 GPRESSAVG: 370640 -151.335 -44.0157 68.1656 64.7399 -22.8655 -27.4196 28.6079 3.3118 -3.37578 TIMING: 370640 CPU: 1122.41, 0.0029448/step Wall: 1122.41, 0.0029448/step, 0.105817 hours remaining, 207.644531 MB of memory in use. ENERGY: 370640 731.1659 2077.8233 2012.5488 118.3660 -206158.5279 17941.0548 106.1947 0.0000 34195.4047 -148975.9698 298.6370 -183171.3744 -148877.0484 298.5408 -1.2668 33.2095 558036.0364 -59.4521 -59.1922 PRESSURE: 370680 281.597 -32.861 108.676 49.9065 196.971 54.7596 97.8298 146.268 -27.3008 GPRESSURE: 370680 310.875 75.3847 129.759 -18.3422 217.665 22.7132 66.3201 92.1615 20.7425 PRESSAVG: 370680 120.306 -7.10521 79.4588 67.9368 8.89333 21.0338 52.7818 121.001 -92.3912 GPRESSAVG: 370680 121.481 -2.46432 88.1054 72.1895 7.32802 6.12976 53.1655 120.969 -91.6008 TIMING: 370680 CPU: 1122.53, 0.00291133/step Wall: 1122.53, 0.00291133/step, 0.104581 hours remaining, 207.644531 MB of memory in use. ENERGY: 370680 765.1950 2038.5047 1983.6444 108.8176 -206482.7128 18244.2839 104.8621 0.0000 34193.5769 -149043.8281 298.6210 -183237.4050 -148948.3857 298.6840 150.4225 183.0942 558241.1007 12.2694 12.4028 PRESSURE: 370720 -88.0745 -38.6125 15.8471 46.8903 184.846 -148.335 71.3354 -81.8892 46.7653 GPRESSURE: 370720 -71.0016 -76.2138 41.6533 83.1019 237.77 -194.837 14.4822 -0.583198 78.8757 PRESSAVG: 370720 -88.0022 -141.546 49.213 -39.4067 40.9634 10.1794 66.2897 85.8678 -44.4008 GPRESSAVG: 370720 -88.96 -156.407 41.8731 -31.0323 39.9947 16.8381 65.0859 80.6251 -42.1631 TIMING: 370720 CPU: 1122.65, 0.00294239/step Wall: 1122.65, 0.00294239/step, 0.105664 hours remaining, 207.644531 MB of memory in use. ENERGY: 370720 711.1377 2035.2739 1983.3080 107.4314 -206423.0228 17992.6737 125.4709 0.0000 34477.7481 -148989.9791 301.1027 -183467.7273 -148883.9544 298.4842 47.8457 81.8814 557732.1730 -30.4798 -30.3761 PRESSURE: 370760 -100.301 -33.4071 -8.73302 47.9369 -297.243 -24.5224 23.9697 -28.2999 -68.764 GPRESSURE: 370760 -66.5557 -12.441 -43.5456 -25.2331 -244.26 -62.9269 -23.6292 24.6196 -61.786 PRESSAVG: 370760 -109.411 -56.6706 -25.2778 17.2494 29.7039 -41.0164 31.7072 -3.623 91.2689 GPRESSAVG: 370760 -110.273 -45.7198 -19.3582 9.66716 35.515 -51.7445 35.7164 -6.80791 86.395 TIMING: 370760 CPU: 1122.77, 0.00298237/step Wall: 1122.77, 0.00298237/step, 0.107067 hours remaining, 207.644531 MB of memory in use. ENERGY: 370760 754.2526 2048.5082 2003.3740 115.3168 -206012.9515 17736.9829 129.0706 0.0000 34236.7105 -148988.7361 298.9977 -183225.4466 -148888.7238 298.9902 -155.4362 -124.2006 558247.5471 3.8540 3.8791 PRESSURE: 370800 -90.1812 93.175 244.52 152.038 285.777 212.268 264.02 212.79 -66.025 GPRESSURE: 370800 -32.6654 62.0315 261.593 95.2999 278.738 226.071 247.22 212.003 -20.9768 PRESSAVG: 370800 -111.825 39.5379 50.9197 114.02 77.8362 60.2266 70.3507 58.1473 69.1495 GPRESSAVG: 370800 -111.332 31.9167 46.4547 113.394 77.545 71.3887 71.7631 54.4719 68.3536 TIMING: 370800 CPU: 1122.88, 0.0029618/step Wall: 1122.88, 0.0029618/step, 0.106296 hours remaining, 207.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370800 719.9136 2121.1054 2000.8469 114.0104 -206272.8547 17825.2123 122.8106 0.0000 34385.6130 -148983.3425 300.2981 -183368.9555 -148888.5556 300.4724 43.1903 75.0320 557594.3486 11.7202 11.5221 PRESSURE: 370840 -42.8139 28.0922 263.234 31.6857 -246.53 -19.9282 161.394 -59.9697 43.3478 GPRESSURE: 370840 0.848274 -10.3121 195.456 11.3652 -197.877 -41.1583 183.686 -17.8142 50.743 PRESSAVG: 370840 -88.7345 31.9684 202.773 55.9294 75.1596 175.949 150.46 139.801 -1.17372 GPRESSAVG: 370840 -96.3163 44.7221 204.053 50.6279 72.7493 168.013 142.315 151.523 8.92683 TIMING: 370840 CPU: 1123, 0.00295409/step Wall: 1123, 0.00295409/step, 0.105986 hours remaining, 207.644531 MB of memory in use. ENERGY: 370840 755.9358 2105.7936 1980.0299 121.4977 -205874.7152 17700.0430 122.7652 0.0000 34075.1974 -149013.4525 297.5872 -183088.6500 -148909.7562 299.2059 -81.9985 -48.7621 558285.8565 -4.9162 -4.8800 PRESSURE: 370880 -84.4577 123.249 186.666 104.479 -14.1794 208.17 100.86 176.741 -266.48 GPRESSURE: 370880 -70.0337 111.228 217.625 112.678 -54.5147 281.764 28.2629 92.6922 -141.863 PRESSAVG: 370880 -102.762 -42.9913 120.688 -54.9694 77.0462 -59.2272 26.9008 -81.445 -78.4693 GPRESSAVG: 370880 -97.1731 -50.8048 122.538 -54.3071 77.272 -53.5168 29.1991 -85.2673 -84.4469 TIMING: 370880 CPU: 1123.12, 0.00291933/step Wall: 1123.12, 0.00291933/step, 0.104706 hours remaining, 207.644531 MB of memory in use. ENERGY: 370880 684.1439 2151.0169 1971.9109 110.2582 -205741.8045 17389.8114 114.0969 0.0000 34349.7992 -148970.7672 299.9853 -183320.5664 -148882.6965 298.8762 -121.7058 -88.8038 558188.5276 -34.7283 -34.7827 PRESSURE: 370920 61.2409 4.88102 136.846 -20.7145 -29.9167 198.724 14.4723 137.835 -149.017 GPRESSURE: 370920 72.2525 -36.5716 199.867 3.19785 45.1469 190.279 34.3415 188.885 -114.191 PRESSAVG: 370920 88.6834 85.9648 129.393 58.5566 -83.4088 176.043 31.2741 139.351 -0.702465 GPRESSAVG: 370920 92.0729 86.3791 125.071 64.3816 -88.4621 182.755 35.0678 140.951 -0.0395902 TIMING: 370920 CPU: 1123.24, 0.00293137/step Wall: 1123.24, 0.00293137/step, 0.105106 hours remaining, 207.644531 MB of memory in use. ENERGY: 370920 735.8687 2101.6246 1997.1822 118.9299 -206187.6294 17821.5025 115.6906 0.0000 34274.9583 -149021.8728 299.3317 -183296.8311 -148922.7492 299.6225 -39.2311 1.0693 557803.0031 1.5241 1.1904 PRESSURE: 370960 181.593 77.042 273.246 130.96 -192.113 65.9001 186.005 -38.0435 158.901 GPRESSURE: 370960 248.873 8.22781 304.276 184.032 -178.795 56.1424 100.981 -77.9321 181.819 PRESSAVG: 370960 54.9805 73.4473 162.703 73.4704 -22.1035 182.176 40.4421 88.993 -75.6811 GPRESSAVG: 370960 58.9827 70.6828 164.431 69.4444 -27.6985 173.602 37.5889 83.3744 -73.4963 TIMING: 370960 CPU: 1123.35, 0.00292215/step Wall: 1123.35, 0.00292215/step, 0.104743 hours remaining, 207.644531 MB of memory in use. ENERGY: 370960 744.0250 2096.6758 1966.8185 128.1139 -206264.8312 17935.2189 114.8796 0.0000 34331.1613 -148947.9381 299.8226 -183279.0994 -148853.6189 299.9294 49.4603 83.9656 557501.5745 -14.2680 -14.0707 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 371000 WRITING COORDINATES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 371000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 371000 -171.18 -146.549 78.3616 -28.5084 -48.5841 220.503 102.079 180.563 59.4107 GPRESSURE: 371000 -108.491 -127.141 118.561 -10.4841 -19.8863 177.005 10.3173 202.387 77.4205 PRESSAVG: 371000 -48.0356 0.0952382 30.2059 96.6183 9.11862 70.9299 -5.64851 -2.33969 -53.4296 GPRESSAVG: 371000 -48.791 4.92608 32.0262 92.3945 13.2626 71.7022 4.19065 -1.65246 -56.4898 TIMING: 371000 CPU: 1123.63, 0.00680821/step Wall: 1123.63, 0.00680821/step, 0.243961 hours remaining, 207.644531 MB of memory in use. ENERGY: 371000 725.0013 2107.5859 1997.0919 104.6223 -206204.1428 17855.5092 116.4024 0.0000 34318.8368 -148979.0929 299.7149 -183297.9297 -148881.6376 299.9643 -53.4511 -16.9856 557132.2544 -30.7822 -30.6727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 371000 PRESSURE: 371040 -158.479 -155.533 -125.427 -78.5254 -20.5465 35.8128 -28.2272 43.2649 136.355 GPRESSURE: 371040 -121.319 -216.387 -182.319 -5.52703 -35.2746 54.169 -112.954 50.2834 224.283 PRESSAVG: 371040 -54.2094 -13.0274 70.6921 93.539 74.573 138.676 147.937 132.947 134.338 GPRESSAVG: 371040 -61.3006 -5.78609 60.8105 87.7306 82.0441 144.269 139.815 137.289 134.483 TIMING: 371040 CPU: 1123.81, 0.00462176/step Wall: 1123.81, 0.00462176/step, 0.165562 hours remaining, 207.644531 MB of memory in use. ENERGY: 371040 739.9703 2077.5514 1998.8677 115.9730 -206170.0124 18007.8136 117.0367 0.0000 34274.5185 -148838.2811 299.3279 -183112.7996 -148747.4387 299.4930 -14.2234 22.5630 557225.7211 51.5672 51.7421 PRESSURE: 371080 -21.674 170.335 -163.193 137.971 -230.487 -169.114 -25.1664 -97.5852 103.657 GPRESSURE: 371080 -25.9648 180.14 -144.456 71.7614 -166.013 -138.285 29.1285 -102.343 139.231 PRESSAVG: 371080 121.167 -66.6238 -115.791 -42.8832 -147.918 90.2239 -5.59276 125.699 -32.3744 GPRESSAVG: 371080 124.817 -72.323 -116.656 -32.2911 -148.913 86.3241 -6.86891 120.759 -36.0615 TIMING: 371080 CPU: 1123.93, 0.00291368/step Wall: 1123.93, 0.00291368/step, 0.104342 hours remaining, 207.644531 MB of memory in use. ENERGY: 371080 736.3193 2081.4918 1994.3403 101.8815 -206085.4395 17914.6329 118.8971 0.0000 34295.1497 -148842.7268 299.5081 -183137.8765 -148744.8005 299.4802 -49.5012 -17.5822 558313.6790 -19.7087 -20.0525 PRESSURE: 371120 7.7455 119.782 15.0649 -5.5944 221.573 -138.882 121.867 -4.77042 261.477 GPRESSURE: 371120 30.1167 154.901 -58.986 -54.0347 231.605 -148.941 19.9581 61.2957 330.861 PRESSAVG: 371120 -87.314 -50.787 -87.1377 -143.999 -94.3206 -146.535 45.699 -42.8625 63.0004 GPRESSAVG: 371120 -88.7321 -54.8212 -78.8861 -144.602 -95.5406 -147.289 42.3543 -32.7979 65.2109 TIMING: 371120 CPU: 1124.04, 0.00293558/step Wall: 1124.04, 0.00293559/step, 0.105094 hours remaining, 207.644531 MB of memory in use. ENERGY: 371120 736.7177 2135.3075 1996.4176 125.6100 -206193.9144 18022.1757 118.3351 0.0000 34302.8177 -148756.5331 299.5750 -183059.3507 -148664.4901 299.7530 163.5982 197.5276 557245.5200 -39.5447 -39.6873 PRESSURE: 371160 -261.484 -138.825 11.3286 -231.552 -80.6511 -108.515 24.0837 -19.7603 -26.5047 GPRESSURE: 371160 -247.666 -31.1861 2.75972 -290.358 30.367 -141.173 -50.265 8.8319 -39.9992 PRESSAVG: 371160 -55.1017 -1.24957 -55.6055 -103.234 -59.4449 -45.0403 -2.73783 56.3747 75.7138 GPRESSAVG: 371160 -59.172 4.06573 -49.8248 -97.8353 -58.8203 -43.9073 -5.30926 46.2608 79.2327 TIMING: 371160 CPU: 1124.16, 0.00298652/step Wall: 1124.16, 0.00298652/step, 0.106884 hours remaining, 207.644531 MB of memory in use. ENERGY: 371160 724.8641 2067.2291 2001.4228 114.3718 -205763.0680 17611.7123 118.9074 0.0000 34379.7967 -148744.7637 300.2473 -183124.5604 -148639.9316 299.4698 -122.8801 -85.7662 558949.6393 -12.9442 -12.9199 PRESSURE: 371200 -322.6 145.789 -59.6588 148.612 99.2048 -239.553 -111.465 -142.691 -260.961 GPRESSURE: 371200 -282.63 126.591 -104.032 183.737 126.008 -220.027 -107.884 -137.474 -227.151 PRESSAVG: 371200 55.7141 44.8881 -66.0078 -2.79573 55.5478 -71.2823 -87.3874 44.7191 -85.2297 GPRESSAVG: 371200 61.0823 42.2381 -63.3768 -11.8477 52.8364 -70.2935 -82.3971 49.3244 -86.533 TIMING: 371200 CPU: 1124.28, 0.002889/step Wall: 1124.28, 0.002889/step, 0.103362 hours remaining, 207.644531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 371200 738.9645 2095.2798 1986.5976 126.3543 -205837.7873 17659.1585 122.0000 0.0000 34393.1820 -148716.2506 300.3642 -183109.4326 -148616.3096 299.7636 -161.4521 -127.9243 558703.0254 8.6774 9.1286 PRESSURE: 371240 -210.263 -12.8194 -117.36 43.6527 36.497 -60.4026 -131.268 -94.0531 -93.127 GPRESSURE: 371240 -213.937 105.434 -166.842 1.93114 115.87 -133.426 -51.8227 -56.7328 -63.3476 PRESSAVG: 371240 -80.3357 -62.196 47.9239 -26.9258 200.196 -38.1512 6.95247 -3.78722 -157.053 GPRESSAVG: 371240 -79.5178 -64.5646 42.4621 -22.1331 198.457 -47.8712 8.37805 -2.62857 -156.046 TIMING: 371240 CPU: 1124.4, 0.00290061/step Wall: 1124.4, 0.00290061/step, 0.103745 hours remaining, 207.644531 MB of memory in use. ENERGY: 371240 741.0133 2091.6348 1981.4515 112.2431 -205692.9888 17654.8112 118.2917 0.0000 34267.7456 -148725.7975 299.2687 -182993.5432 -148629.7254 299.4657 -88.9645 -53.8048 557979.2225 -12.3975 -12.3691 PRESSURE: 371280 169.047 -67.9679 -56.2739 -65.8275 176.711 97.2746 6.35398 -56.5429 -42.4136 GPRESSURE: 371280 210.76 -111.233 -97.2574 -95.9401 213.153 11.1489 -15.3027 47.6353 -10.8472 PRESSAVG: 371280 73.0373 -43.5251 -153.352 -3.15409 18.0059 -7.63437 -138.468 -109.378 -1.59945 GPRESSAVG: 371280 69.3655 -32.5529 -162.208 -11.3438 20.3628 0.537806 -139.19 -112.377 -0.387236 TIMING: 371280 CPU: 1124.51, 0.00289717/step Wall: 1124.51, 0.00289717/step, 0.10359 hours remaining, 207.644531 MB of memory in use. ENERGY: 371280 760.2346 2035.8073 1968.4599 123.2331 -206139.0009 18060.7641 128.7602 0.0000 34333.8085 -148727.9332 299.8457 -183061.7417 -148632.4268 300.2119 101.1150 137.6886 556763.4425 29.8146 29.7804 PRESSURE: 371320 -82.2448 62.0393 -15.6671 24.7378 -3.63277 80.2409 142.412 -76.1721 -75.4343 GPRESSURE: 371320 -123.27 146.077 -23.8381 8.74856 79.1158 126.874 135.155 -90.4055 -24.6823 PRESSAVG: 371320 89.8812 -41.7959 -98.5428 -68.2341 -42.4525 136.952 12.5744 -34.4412 -54.0685 GPRESSAVG: 371320 88.9438 -46.4617 -87.4626 -60.0027 -41.3637 134.869 10.6353 -28.1052 -54.1507 TIMING: 371320 CPU: 1124.63, 0.00290403/step Wall: 1124.63, 0.00290403/step, 0.103803 hours remaining, 207.644531 MB of memory in use. ENERGY: 371320 745.9156 2138.0037 1969.6481 100.5160 -206044.7765 17807.1262 127.6218 0.0000 34358.4357 -148797.5095 300.0608 -183155.9452 -148699.1484 299.6551 -53.7706 -22.9456 556911.0867 -2.2133 -2.1902 PRESSURE: 371360 99.3482 359.296 -206.221 291.883 230.182 83.0889 -76.5978 1.51437 232.475 GPRESSURE: 371360 117.834 327.953 -163.311 163.297 237.624 51.3877 -131.531 8.84345 309.28 PRESSAVG: 371360 -12.4215 105.484 -170.716 60.5443 28.3973 30.1793 -25.7234 -83.4843 87.4974 GPRESSAVG: 371360 -5.18574 95.7813 -174.665 55.9313 25.9627 27.8708 -24.3397 -81.384 83.4758 TIMING: 371360 CPU: 1124.74, 0.00290491/step Wall: 1124.74, 0.00290491/step, 0.103802 hours remaining, 207.644531 MB of memory in use. ENERGY: 371360 706.8918 2121.8636 1995.8669 122.1079 -206029.3809 17836.1233 112.2028 0.0000 34332.7003 -148801.6243 299.8360 -183134.3246 -148704.7513 299.8762 187.3350 221.5795 556070.4174 34.4911 34.7509 PRESSURE: 371400 -67.7951 13.8637 -33.3308 -31.3705 -179.031 -10.37 28.5227 -53.6506 239.994 GPRESSURE: 371400 -3.03072 5.75042 0.357153 16.4745 -119.107 5.87787 -29.9389 -7.99362 211.177 PRESSAVG: 371400 -11.7543 115.965 -72.504 50.1143 -116.031 56.5054 31.8952 -5.22736 121 GPRESSAVG: 371400 -12.7526 115.315 -60.4365 60.7882 -112.544 65.098 21.425 -17.5765 118.503 TIMING: 371400 CPU: 1124.86, 0.00293274/step Wall: 1124.86, 0.00293275/step, 0.104764 hours remaining, 207.644531 MB of memory in use. ENERGY: 371400 744.1293 2091.4462 2003.9874 123.4916 -205756.7740 17744.7704 119.2202 0.0000 34141.5986 -148788.1302 298.1671 -182929.7288 -148691.4358 299.1987 -2.2776 29.6798 557060.9360 -2.2616 -2.2646 PRESSURE: 371440 -54.8643 11.2863 -103.416 -11.7457 20.8507 10.288 -42.1838 -84.4816 76.4255 GPRESSURE: 371440 -58.4366 -3.70842 12.1132 -61.2839 99.5145 26.2992 -54.7659 -96.0206 107.027 PRESSAVG: 371440 -98.3349 45.7119 52.6915 12.6777 -64.3648 26.6085 94.5472 -21.1406 58.5298 GPRESSAVG: 371440 -98.6416 48.2332 45.1474 3.18309 -65.0524 11.9486 108.901 -13.5658 58.5081 TIMING: 371440 CPU: 1124.98, 0.00289843/step Wall: 1124.98, 0.00289843/step, 0.103506 hours remaining, 207.644531 MB of memory in use. ENERGY: 371440 723.9883 2132.2767 1962.1228 124.6182 -205855.3062 17800.8334 114.8110 0.0000 34165.7331 -148830.9227 298.3778 -182996.6558 -148733.1917 299.0814 14.1373 49.3684 556901.9339 -34.7233 -35.0620 PRESSURE: 371480 -110.523 -11.7848 -75.672 -10.9537 23.9133 32.9862 -47.9352 -54.7607 -28.0135 GPRESSURE: 371480 -86.7964 55.639 -168.224 -62.0987 79.6587 67.6711 22.3416 -149.09 -6.99738 PRESSAVG: 371480 -4.77125 -44.8139 -93.6768 -57.5838 -22.5917 70.4172 -31.1543 -19.9559 71.6598 GPRESSAVG: 371480 -5.93206 -41.8008 -93.5996 -57.1806 -19.3095 80.6515 -37.1959 -19.2678 69.2038 TIMING: 371480 CPU: 1125.09, 0.00291908/step Wall: 1125.09, 0.00291908/step, 0.104211 hours remaining, 207.703125 MB of memory in use. ENERGY: 371480 738.4013 2034.4801 2000.6474 106.5776 -206134.6529 17872.4048 113.2796 0.0000 34478.6789 -148790.1832 301.1109 -183268.8621 -148689.9617 300.4938 -38.2076 -4.7117 557031.7482 14.7656 14.6541 PRESSURE: 371520 208.713 52.4615 220.804 90.29 -175.008 92.2583 151.9 131.269 -36.0629 GPRESSURE: 371520 230.229 88.2775 182.02 99.1716 -154.401 2.06016 136.6 136.78 17.6438 PRESSAVG: 371520 65.2187 -14.0257 71.2164 6.41732 -78.0501 35.0215 52.6182 -5.35043 73.8244 GPRESSAVG: 371520 62.8554 -15.658 67.4566 1.40149 -82.9585 27.2879 50.2914 -4.0018 79.1098 TIMING: 371520 CPU: 1125.21, 0.00293622/step Wall: 1125.21, 0.00293622/step, 0.10479 hours remaining, 207.703125 MB of memory in use. ENERGY: 371520 730.8076 2063.6678 1979.0281 114.0687 -206137.7205 17933.0196 114.0162 0.0000 34395.1561 -148807.9563 300.3815 -183203.1124 -148705.5398 299.9000 -0.7858 31.1573 556849.5560 20.3310 19.6689 PRESSURE: 371560 -86.7306 -224.868 111.686 -166.988 -181.012 -73.6437 14.9084 141.36 -186.177 GPRESSURE: 371560 -20.2583 -324.123 166.879 -82.52 -154.476 -52.1767 -37.5201 118.485 -187.118 PRESSAVG: 371560 82.3478 -172.968 107.59 -121.38 -85.9936 -2.16167 17.3229 152.042 109.758 GPRESSAVG: 371560 90.2662 -187.679 112.205 -113.767 -89.9005 4.38166 17.4488 149.889 105.99 TIMING: 371560 CPU: 1125.33, 0.00292989/step Wall: 1125.33, 0.00292989/step, 0.104532 hours remaining, 207.703125 MB of memory in use. ENERGY: 371560 727.7128 2057.7182 2005.6836 103.8782 -205830.2634 17564.3504 114.9952 0.0000 34365.0160 -148890.9091 300.1182 -183255.9250 -148792.9412 299.8651 -151.3064 -120.6174 557039.5143 35.3708 35.4518 PRESSURE: 371600 58.925 -86.8779 346.563 -57.0908 -212.802 -150.4 234.854 84.4705 97.7655 GPRESSURE: 371600 38.593 -59.0563 375.49 -101.325 -102.612 -205.158 191.273 68.3384 103.323 PRESSAVG: 371600 26.7163 -95.7545 144.08 -42.0452 2.01887 -103.66 34.365 124.434 -24.6031 GPRESSAVG: 371600 22.313 -79.244 146.576 -51.7434 4.48706 -104.965 31.5293 121.6 -22.1577 TIMING: 371600 CPU: 1125.45, 0.00295481/step Wall: 1125.45, 0.00295481/step, 0.105388 hours remaining, 207.703125 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: 371600 751.2869 2052.5164 1973.1966 124.3294 -206056.9833 17772.5088 126.5407 0.0000 34356.2415 -148900.3631 300.0416 -183256.6046 -148792.6731 299.4987 -18.7040 13.1014 556603.0267 1.3774 1.5475 PRESSURE: 371640 -15.9497 -89.2111 1.10925 -72.3609 167.144 72.2109 -74.6861 234.25 -189.869 GPRESSURE: 371640 63.4708 -120.269 44.7707 -113.494 213.929 39.6629 -163.695 228.114 -215.026 PRESSAVG: 371640 133.833 -115.571 200.494 -98.8023 14.0335 -110.258 98.1699 76.3956 -83.7388 GPRESSAVG: 371640 129.312 -118.745 200.62 -88.9982 12.7859 -112.003 99.0585 75.8555 -77.7405 TIMING: 371640 CPU: 1125.56, 0.00291131/step Wall: 1125.56, 0.00291131/step, 0.103804 hours remaining, 207.703125 MB of memory in use. ENERGY: 371640 755.9891 2031.6460 1976.1710 108.3138 -206046.7581 17953.0705 122.1413 0.0000 34136.0939 -148963.3324 298.1190 -183099.4263 -148867.0402 300.1652 -12.8916 20.7912 556776.8872 21.3759 21.4525 PRESSURE: 371680 -176.307 -45.6649 62.4861 -11.7747 -213.559 10.0845 65.6317 76.0959 -267.67 GPRESSURE: 371680 -116.652 -56.1482 -13.7045 86.591 -152.539 33.4242 16.9364 57.8992 -288.012 PRESSAVG: 371680 56.9536 -119.643 -50.8143 -92.9481 -29.0719 -59.1477 -82.3294 68.6426 -68.5161 GPRESSAVG: 371680 59.3137 -126.257 -62.9597 -94.3881 -25.4552 -48.0978 -69.9179 66.0756 -76.6842 TIMING: 371680 CPU: 1125.68, 0.0028992/step Wall: 1125.68, 0.0028992/step, 0.10334 hours remaining, 207.703125 MB of memory in use. ENERGY: 371680 777.8343 2087.2386 2002.7178 117.1979 -206077.7290 17727.9454 117.8913 0.0000 34332.2756 -148914.6281 299.8323 -183246.9037 -148817.5944 299.6079 -219.1789 -185.7343 557179.9927 -13.5448 -14.2752 PRESSURE: 371720 -119.482 70.2626 20.7321 115.061 -297.942 -92.1718 113.835 -154.228 -308.773 GPRESSURE: 371720 -135.131 83.0079 62.6555 101.692 -284.129 -153.489 114.908 -121.201 -206.106 PRESSAVG: 371720 41.1283 -29.6058 37.6955 7.88404 13.9092 -66.3386 78.035 -70.9651 -175.248 GPRESSAVG: 371720 42.2951 -20.4745 44.2675 7.94054 11.3215 -77.8553 69.5056 -56.6621 -172.96 TIMING: 371720 CPU: 1125.79, 0.00288704/step Wall: 1125.79, 0.00288704/step, 0.102875 hours remaining, 207.703125 MB of memory in use. ENERGY: 371720 766.0795 2065.9549 1968.9563 121.7736 -205907.5853 17631.4510 121.1410 0.0000 34340.6256 -148891.6033 299.9052 -183232.2289 -148792.0670 300.3189 -242.0656 -208.4555 557427.4005 -40.0702 -39.7810 PRESSURE: 371760 -208.129 44.0235 -166.25 93.6 -34.8783 -41.8239 -33.2274 -149.959 -12.6081 GPRESSURE: 371760 -101.686 78.1851 -186.175 53.3328 -30.3113 -80.8812 -79.9913 -153.6 -23.8772 PRESSAVG: 371760 95.5655 38.4383 -72.6429 101.496 16.1847 32.0745 52.2868 -58.108 11.2802 GPRESSAVG: 371760 91.7402 28.1004 -75.0398 111.248 23.8828 41.2922 55.7482 -69.0929 9.02538 TIMING: 371760 CPU: 1125.91, 0.00292729/step Wall: 1125.91, 0.00292729/step, 0.104277 hours remaining, 207.703125 MB of memory in use. ENERGY: 371760 715.3181 2081.6143 1989.6008 105.2638 -205981.1573 17689.7938 118.8352 0.0000 34354.0184 -148926.7129 300.0222 -183280.7313 -148829.2368 300.5072 -85.2051 -51.9581 557152.9265 41.0101 41.5495 PRESSURE: 371800 -117.11 89.6005 -35.2659 101.812 -4.28679 -113.764 104.613 -208.544 -244.718 GPRESSURE: 371800 -20.533 78.4201 -9.76886 134.795 18.9419 -115.746 31.0901 -199.744 -249.318 PRESSAVG: 371800 -96.3879 44.6688 -136.649 68.0567 82.6305 -13.0984 9.77508 -120.033 0.906555 GPRESSAVG: 371800 -94.3466 59.3595 -142.898 57.6863 75.7785 -15.4091 12.6154 -113.217 6.05657 TIMING: 371800 CPU: 1126.03, 0.00290288/step Wall: 1126.03, 0.00290288/step, 0.103375 hours remaining, 207.703125 MB of memory in use. ENERGY: 371800 733.5011 2062.4782 2014.6272 118.8606 -206001.2460 17637.6431 119.0313 0.0000 34387.6981 -148927.4064 300.3163 -183315.1045 -148832.3969 300.4717 -122.0380 -83.6362 557411.4719 -4.2836 -4.1705 PRESSURE: 371840 230.841 21.293 -12.1833 17.117 -23.7322 -124.063 39.8315 -89.8693 291.345 GPRESSURE: 371840 283.864 14.4242 -97.1006 9.18747 -15.1548 -156.533 66.0434 -78.9387 328.22 PRESSAVG: 371840 56.9517 82.0626 8.65772 68.9877 -47.5839 -82.9262 99.8964 -101.839 54.7768 GPRESSAVG: 371840 60.6655 80.1893 13.7635 69.4254 -51.9576 -86.3376 95.8132 -108.282 56.0867 TIMING: 371840 CPU: 1126.14, 0.00289337/step Wall: 1126.14, 0.00289337/step, 0.103004 hours remaining, 207.703125 MB of memory in use. ENERGY: 371840 743.3748 2054.6615 2011.9347 127.4595 -206603.8991 18239.7858 121.4735 0.0000 34447.9075 -148857.3016 300.8421 -183305.2091 -148755.8391 299.8599 166.1514 198.9764 556248.4806 21.3815 21.5982 PRESSURE: 371880 221.028 -172.726 -33.7072 -150.905 -64.6707 -30.7476 24.824 -18.2843 297.606 GPRESSURE: 371880 232.559 -141.42 -10.7308 -154.066 -1.36361 37.5213 64.7449 -47.4159 319.419 PRESSAVG: 371880 140.233 15.7987 2.52187 18.3834 -173.402 5.51261 50.692 25.9601 68.8753 GPRESSAVG: 371880 140.575 12.8265 1.62269 18.2152 -168.678 5.48424 48.9765 18.2993 64.3233 TIMING: 371880 CPU: 1126.26, 0.00292666/step Wall: 1126.26, 0.00292667/step, 0.104157 hours remaining, 207.703125 MB of memory in use. ENERGY: 371880 679.3420 2053.0618 2008.6758 109.8442 -206064.3955 17811.6071 117.4273 0.0000 34376.6407 -148907.7965 300.2198 -183284.4372 -148812.2299 299.3952 151.3208 183.5382 557175.2315 11.9023 12.0732 PRESSURE: 371920 59.5177 -51.0932 -172.044 -6.49543 -129.583 -40.8866 -154.305 27.2306 -54.415 GPRESSURE: 371920 107.161 -90.3138 -281.397 53.3527 -90.517 -56.0606 -105.333 25.4981 -56.9365 PRESSAVG: 371920 66.876 -113.904 -88.4508 -68.7831 -85.0005 -31.2189 -53.8858 7.7869 28.4038 GPRESSAVG: 371920 70.9058 -114.852 -86.1203 -71.1724 -88.9334 -33.8217 -48.9658 8.21168 29.5502 TIMING: 371920 CPU: 1126.38, 0.00292301/step Wall: 1126.38, 0.00292301/step, 0.103994 hours remaining, 207.703125 MB of memory in use. ENERGY: 371920 732.6045 2071.3513 1981.6874 113.6881 -205932.2500 17570.7365 113.8041 0.0000 34399.5979 -148948.7803 300.4202 -183348.3781 -148851.3459 300.2016 -41.4935 -13.4308 556446.7739 3.4265 3.8409 PRESSURE: 371960 -215.28 -253.676 -123.847 -179.303 -187.437 2.93296 -129.447 94.1143 19.9492 GPRESSURE: 371960 -160.223 -227.635 -95.1606 -121.086 -145.33 -99.6316 -127.554 136.016 26.6986 PRESSAVG: 371960 45.8061 -107.706 -106.256 -44.8632 -3.43646 -52.3632 -104.96 27.7556 26.4939 GPRESSAVG: 371960 48.8236 -105.18 -104.717 -42.6197 3.89994 -50.537 -110.998 33.3012 16.0632 TIMING: 371960 CPU: 1126.49, 0.00293292/step Wall: 1126.49, 0.00293292/step, 0.104314 hours remaining, 207.703125 MB of memory in use. ENERGY: 371960 743.9911 2026.9406 1981.8375 100.9187 -205806.1930 17560.4785 115.8577 0.0000 34300.1471 -148976.0220 299.5517 -183276.1691 -148886.2554 299.7861 -127.5891 -92.9516 556496.3346 22.9545 22.9289 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 372000 WRITING COORDINATES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 372000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 372000 -168.976 -71.3387 -59.8466 23.7439 -124.018 16.6764 -48.9088 137.108 -102.877 GPRESSURE: 372000 -147.555 -87.6988 -32.9146 -8.41356 -124.616 105.914 -53.4476 120.016 -22.2268 PRESSAVG: 372000 97.07 -189.326 -81.6418 -115.612 -149.958 -20.0566 -69.6342 101.88 95.1781 GPRESSAVG: 372000 92.7263 -187.954 -82.6607 -111.216 -155.978 -28.4485 -74.2645 111.485 105.246 TIMING: 372000 CPU: 1126.67, 0.0043704/step Wall: 1126.67, 0.0043704/step, 0.155392 hours remaining, 207.703125 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: 372000 723.1250 2062.2803 1976.1841 121.1668 -205966.5462 17606.4718 115.9992 0.0000 34334.5456 -149026.7735 299.8521 -183361.3191 -148932.2286 300.2753 -131.9568 -98.1326 556866.0976 14.0965 13.9980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 372000 PRESSURE: 372040 13.3617 -155.221 -228.479 -19.9437 -132.831 299.664 -228.997 250.696 22.3138 GPRESSURE: 372040 13.7727 -69.1257 -194.197 -65.9838 -75.5172 244.512 -257.537 335.681 62.8707 PRESSAVG: 372040 28.8802 -152.741 -86.2266 -34.8457 -11.7044 151.584 -81.9051 175.078 -90.1459 GPRESSAVG: 372040 23.2337 -151.544 -89.7214 -41.4177 -4.23787 169.481 -77.2658 160.918 -92.485 TIMING: 372040 CPU: 1126.79, 0.00302555/step Wall: 1126.79, 0.00302555/step, 0.107542 hours remaining, 207.703125 MB of memory in use. ENERGY: 372040 742.6507 2094.4627 1949.7630 114.7726 -206001.8670 17797.4970 117.0379 0.0000 34156.5096 -149029.1738 298.2973 -183185.6833 -148938.9343 299.5305 -32.3853 0.3754 556425.6579 -24.3234 -24.4964 PRESSURE: 372080 72.4487 -22.2926 -21.3041 88.8988 145.086 105.18 -53.2205 61.0891 123.826 GPRESSURE: 372080 101.997 -39.9141 -54.3997 110.244 190.889 99.4345 -1.71998 53.253 136.048 PRESSAVG: 372080 -13.336 -176.991 -39.0738 -49.3942 -39.7263 211.142 -54.4462 150.773 -43.9988 GPRESSAVG: 372080 -4.43571 -180.75 -31.6554 -52.6254 -46.8997 204.142 -55.006 161.22 -46.2836 TIMING: 372080 CPU: 1126.91, 0.00294512/step Wall: 1126.91, 0.00294512/step, 0.10465 hours remaining, 207.703125 MB of memory in use. ENERGY: 372080 707.0915 2074.2209 1985.0783 122.4722 -205961.8738 17849.4328 107.6194 0.0000 34173.6942 -148942.2645 298.4474 -183115.9586 -148842.2383 298.9357 113.7870 142.9779 556243.4623 -32.3537 -32.5397 PRESSURE: 372120 207.175 17.3382 153.668 51.1584 243.903 166.616 146.122 181.653 161.649 GPRESSURE: 372120 235.662 45.9828 154.195 87.9977 290.675 255.353 91.5451 190.485 192.295 PRESSAVG: 372120 -28.1082 35.1925 147.896 118.488 113.553 139.592 127.929 130.83 -74.9991 GPRESSAVG: 372120 -33.1368 36.6957 151.086 118.069 112.516 137.291 132.096 122.656 -68.1563 TIMING: 372120 CPU: 1127.03, 0.00291846/step Wall: 1127.03, 0.00291846/step, 0.10367 hours remaining, 207.703125 MB of memory in use. ENERGY: 372120 777.8900 2049.9719 1988.5991 110.7924 -206162.3393 17950.7091 106.9006 0.0000 34240.4562 -148937.0200 299.0304 -183177.4762 -148841.8257 299.0574 204.2423 239.5443 556155.1980 3.4818 3.7409 PRESSURE: 372160 -68.5583 -54.6868 257.018 -94.6479 -55.1259 44.6877 259.941 -58.1439 -250.046 GPRESSURE: 372160 56.8729 -19.3465 283.762 -51.187 -84.9071 -23.9526 205.406 -55.7783 -223.582 PRESSAVG: 372160 106.695 -83.052 56.9897 -92.7817 -24.4102 43.3835 43.7067 5.12229 -82.9245 GPRESSAVG: 372160 108.264 -83.366 60.5267 -86.3127 -31.0679 49.3214 41.6084 8.48909 -78.2173 TIMING: 372160 CPU: 1127.14, 0.00292084/step Wall: 1127.14, 0.00292084/step, 0.103722 hours remaining, 207.703125 MB of memory in use. ENERGY: 372160 730.7992 2065.7812 1969.1619 116.6812 -205966.0816 17747.1281 115.4283 0.0000 34348.4184 -148872.6832 299.9733 -183221.1016 -148771.8286 299.9417 -124.5766 -83.8721 558253.1659 -0.2131 -0.3402 PRESSURE: 372200 -155.754 81.5165 -71.9609 83.9416 -109.361 165.137 -60.9771 -28.5204 -84.1034 GPRESSURE: 372200 -109.212 -22.5356 -126.835 145.735 -86.0363 174.65 -46.0668 -66.0694 -45.4003 PRESSAVG: 372200 -6.47956 36.8872 46.6677 2.7039 70.0743 219.024 59.6858 71.378 -29.8114 GPRESSAVG: 372200 -5.47661 36.4734 37.5729 -4.42949 77.5539 213.889 53.8654 63.625 -36.8504 TIMING: 372200 CPU: 1127.26, 0.00293733/step Wall: 1127.26, 0.00293733/step, 0.104275 hours remaining, 207.703125 MB of memory in use. ENERGY: 372200 728.1588 2113.0924 1970.8489 107.2661 -205997.8236 17872.4019 129.9677 0.0000 34118.3596 -148957.7282 297.9641 -183076.0878 -148868.4014 299.1652 -116.4062 -80.2163 558477.3674 11.2611 11.7423 PRESSURE: 372240 -71.0793 -125.269 -39.5711 -109.21 209.06 105.964 -48.9333 -139.564 -282.542 GPRESSURE: 372240 -79.2455 -70.5786 -61.0617 -71.6094 191.059 166.595 -39.4933 -140.207 -163.895 PRESSAVG: 372240 -165.263 60.2259 81.5419 75.4631 61.6188 143.316 69.9687 -94.4831 121.214 GPRESSAVG: 372240 -169.004 60.2664 79.3933 76.7004 62.8156 147.392 77.3484 -79.0117 123.437 TIMING: 372240 CPU: 1127.38, 0.00291353/step Wall: 1127.38, 0.00291353/step, 0.103398 hours remaining, 207.703125 MB of memory in use. ENERGY: 372240 739.9825 2114.7258 1954.7197 108.6130 -206109.8185 17908.7385 118.7724 0.0000 34273.3451 -148890.9215 299.3176 -183164.2666 -148788.1390 298.7190 -48.1872 -17.3606 557659.4221 5.8567 5.7496 PRESSURE: 372280 -209.428 74.0834 9.5534 70.7399 110.52 141.884 5.86849 -60.9326 -119.545 GPRESSURE: 372280 -158.026 10.8087 -16.748 99.6551 145.323 167.748 57.2286 -92.0522 -107.169 PRESSAVG: 372280 -68.418 2.06149 17.4855 13.5697 64.5034 152.821 7.04597 -73.9922 69.7541 GPRESSAVG: 372280 -61.3565 2.10531 13.7289 15.9712 66.5289 153.581 11.8515 -74.3786 59.6978 TIMING: 372280 CPU: 1127.49, 0.00287823/step Wall: 1127.49, 0.00287822/step, 0.102113 hours remaining, 207.703125 MB of memory in use. ENERGY: 372280 744.3670 2054.6420 1956.6545 105.1422 -205952.1097 17823.6823 108.6674 0.0000 34335.6218 -148823.3327 299.8615 -183158.9544 -148724.8558 299.9768 -72.8175 -39.9571 558098.5310 21.9465 21.6234 LDB: ============= START OF LOAD BALANCING ============== 1130.9 LDB: ============== END OF LOAD BALANCING =============== 1130.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1130.9 PRESSURE: 372320 206.577 159.698 -151.944 62.3113 -121.25 55.4801 -206.079 -56.5157 195.758 GPRESSURE: 372320 233.893 161.103 -158.777 56.2215 -89.3607 136.439 -124.375 -66.6465 232.98 PRESSAVG: 372320 -12.4612 84.8095 10.6314 33.4542 -144.65 148.664 -8.74471 -1.18542 72.0672 GPRESSAVG: 372320 -14.0307 83.2665 22.0726 29.2909 -143.241 151.702 -15.4479 -7.6847 72.6128 TIMING: 372320 CPU: 1127.61, 0.00298724/step Wall: 1127.61, 0.00298724/step, 0.105948 hours remaining, 207.601562 MB of memory in use. ENERGY: 372320 724.5759 2078.3792 1941.1493 113.5547 -205856.9622 17842.1694 110.0314 0.0000 34327.7878 -148719.3146 299.7931 -183047.1024 -148622.8674 300.0947 93.6948 125.8376 557939.7246 -28.3480 -28.2195 PRESSURE: 372360 -185.06 42.3037 -5.80623 8.34418 -50.8161 -109.328 -2.83437 -84.1849 78.0814 GPRESSURE: 372360 -179.016 74.3071 -55.7981 -32.275 -55.247 -90.7936 34.3798 -71.5481 175.14 PRESSAVG: 372360 -58.1339 49.8732 -10.9368 -20.6622 56.1552 -44.866 -31.5006 -95.0709 51.335 GPRESSAVG: 372360 -65.3412 48.8519 -16.3425 -16.33 55.1951 -53.2824 -23.6512 -87.686 58.7216 TIMING: 372360 CPU: 1127.73, 0.00293797/step Wall: 1127.73, 0.00293797/step, 0.104167 hours remaining, 207.601562 MB of memory in use. ENERGY: 372360 759.1464 2042.6345 1955.3539 117.6602 -205585.3996 17616.0044 112.5198 0.0000 34193.5856 -148788.4949 298.6211 -182982.0805 -148699.7338 300.3064 -52.5984 -19.7079 556815.6717 16.4521 16.1918 LDB: ============= START OF LOAD BALANCING ============== 1131.2 LDB: Largest compute 4820 load 0.029340 is 24.9% of average load 0.117888 LDB: Average compute 0.001724 is 1.5% of average load 0.117888 LDB: TIME 1131.2 LOAD: AVG 0.117888 MAX 0.159671 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.602 MB LDB: TIME 1131.2 LOAD: AVG 0.117888 MAX 0.159671 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: TIME 1131.2 LOAD: AVG 0.117888 MAX 0.159671 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1131.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1131.2 PRESSURE: 372400 21.5651 -33.438 117.897 -16.0291 -144.539 -78.6735 158.969 -54.4163 411.789 GPRESSURE: 372400 28.2706 -26.3499 169.412 -26.0619 -35.4712 -64.3533 159.752 -20.2851 392.927 PRESSAVG: 372400 -80.9338 6.42988 11.3223 4.71179 -135.692 -44.0811 41.1506 -2.31561 183.274 GPRESSAVG: 372400 -83.2532 3.17596 18.5232 7.01447 -133.425 -45.3416 41.3297 -5.63219 182.372 TIMING: 372400 CPU: 1127.85, 0.0031065/step Wall: 1127.85, 0.0031065/step, 0.110108 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 372400 712.7375 2050.8138 1985.9071 115.2189 -205724.0467 17673.7640 116.6329 0.0000 34265.0644 -148803.9081 299.2453 -183068.9725 -148703.7038 299.3560 96.2717 128.5755 556136.2407 -11.1172 -11.4354 PRESSURE: 372440 -261.305 11.1496 132.775 20.3655 -150.412 53.2137 70.2276 13.9237 143.757 GPRESSURE: 372440 -218.656 -34.0883 110.722 45.5212 -67.654 -30.4191 23.0355 1.27869 112.074 PRESSAVG: 372440 -19.0408 -3.77236 124.296 2.58071 -144.24 -34.1357 110.436 -42.5975 127.583 GPRESSAVG: 372440 -15.3589 4.49394 119.958 2.97562 -146.015 -29.7026 100.876 -50.1762 126.026 TIMING: 372440 CPU: 1127.97, 0.00288994/step Wall: 1127.97, 0.00288994/step, 0.1024 hours remaining, 205.347656 MB of memory in use. ENERGY: 372440 759.2596 2047.3046 1962.2195 115.4942 -205858.8635 17712.7592 130.0904 0.0000 34305.3198 -148826.4161 299.5969 -183131.7359 -148736.9316 299.2912 -89.3203 -58.0785 556177.8948 -11.8994 -11.7827 PRESSURE: 372480 429.682 -37.9419 144.093 -40.251 36.9529 243.914 111.409 178.656 230.746 GPRESSURE: 372480 389.814 -55.1256 137.682 -98.6046 149.828 266.102 51.996 115.617 258.2 PRESSAVG: 372480 38.4363 67.0907 107.47 78.2283 -98.5011 62.0842 59.3121 4.58127 120.376 GPRESSAVG: 372480 36.8265 62.293 108.594 81.3403 -97.0129 56.0612 61.6201 4.27757 119.361 TIMING: 372480 CPU: 1128.09, 0.00292876/step Wall: 1128.09, 0.00292876/step, 0.103743 hours remaining, 205.347656 MB of memory in use. ENERGY: 372480 702.5904 2110.2150 1991.8686 114.3903 -206310.8031 18154.8242 115.8060 0.0000 34226.0745 -148895.0339 298.9048 -183121.1084 -148803.2981 299.6203 232.4602 265.9471 555419.9774 20.1038 19.7250 PRESSURE: 372520 -133.049 126.931 91.2818 84.6015 -187.554 167.293 73.3981 107.966 62.7147 GPRESSURE: 372520 -135.748 114.321 100.729 67.8015 -159.261 87.1626 94.3224 131.4 139.767 PRESSAVG: 372520 -23.5381 26.5493 127.168 1.90977 -80.0404 105.149 95.7316 30.7167 95.3483 GPRESSAVG: 372520 -25.9081 33.3083 129.152 -2.88302 -80.051 107.802 96.441 31.6253 97.2077 TIMING: 372520 CPU: 1128.2, 0.00291793/step Wall: 1128.2, 0.00291793/step, 0.103327 hours remaining, 205.347656 MB of memory in use. ENERGY: 372520 714.3537 2086.4604 1973.9266 116.3622 -205564.0373 17490.7137 118.7318 0.0000 34224.1460 -148839.3428 298.8880 -183063.4888 -148743.9803 300.0294 -85.9626 -51.7473 556645.9276 -2.7434 -2.9172 PRESSURE: 372560 -22.1352 37.9743 -31.8483 -25.8954 -105.357 28.553 -37.9705 3.53258 200.198 GPRESSURE: 372560 -60.6892 42.3555 -47.5443 -7.33017 -20.4285 26.9868 -109.86 -35.8516 259.041 PRESSAVG: 372560 -123.811 133.939 8.35358 82.7586 6.26629 0.312686 -2.94121 -9.40579 176.572 GPRESSAVG: 372560 -113.16 126.226 10.7361 81.9337 -1.00242 -2.69247 -7.58433 -7.55694 173.677 TIMING: 372560 CPU: 1128.32, 0.00290167/step Wall: 1128.32, 0.00290167/step, 0.102719 hours remaining, 205.347656 MB of memory in use. ENERGY: 372560 754.5724 2036.2887 1982.7269 117.3763 -206174.0040 17925.0309 121.2625 0.0000 34356.9496 -148879.7968 300.0478 -183236.7463 -148782.3098 299.6046 24.2353 59.3078 556466.7687 19.6755 19.8381 PRESSURE: 372600 -90.1088 -18.1406 -66.5915 -59.0208 180.536 -41.2292 -74.6583 -101.412 -68.1674 GPRESSURE: 372600 -13.188 -40.1106 -55.6794 -86.5406 183.968 -1.4815 -35.0541 -140.243 -48.9664 PRESSAVG: 372600 99.2792 73.6461 18.0406 12.3241 62.5201 -10.7559 16.1041 -66.9175 -4.45575 GPRESSAVG: 372600 98.858 80.6163 7.90911 6.65286 59.9763 -0.412523 31.3601 -74.97 -1.79067 TIMING: 372600 CPU: 1128.44, 0.00294172/step Wall: 1128.44, 0.00294173/step, 0.104104 hours remaining, 205.347656 MB of memory in use. ENERGY: 372600 760.5439 2030.1330 1990.4349 100.0693 -206190.8467 17825.6392 106.8788 0.0000 34430.6244 -148946.5232 300.6912 -183377.1476 -148846.1904 300.7661 7.4201 40.6044 556708.9806 52.4478 52.3479 PRESSURE: 372640 97.9788 76.4518 -45.1834 83.3115 -94.8734 -43.3852 -24.075 -104.265 -163.552 GPRESSURE: 372640 123.838 79.6084 -21.186 60.2632 -130.044 -80.6881 -30.4601 -96.3139 -57.7204 PRESSAVG: 372640 23.2587 -112.998 -48.1891 -116.037 75.0127 14.0491 -49.2809 -37.951 11.2048 GPRESSAVG: 372640 13.8395 -124.67 -56.4086 -105.937 78.002 7.63651 -49.4233 -30.7603 18.1364 TIMING: 372640 CPU: 1128.55, 0.00290411/step Wall: 1128.55, 0.00290411/step, 0.102741 hours remaining, 205.347656 MB of memory in use. ENERGY: 372640 766.0318 1981.1653 1995.6402 113.8549 -205712.8634 17709.1802 108.4188 0.0000 34117.8098 -148920.7623 297.9593 -183038.5721 -148827.0107 299.5211 -53.4822 -21.3088 557730.9682 36.4921 36.6593 PRESSURE: 372680 -100.194 19.1629 -146.106 12.2077 -317.935 -204.418 -165.713 -247.186 -12.5271 GPRESSURE: 372680 -65.393 -7.93827 -102.691 -30.7611 -289.598 -194.29 -80.8419 -271.68 10.9549 PRESSAVG: 372680 66.2918 42.7968 -27.7657 30.3979 -63.5274 6.90021 -30.1893 -50.7447 -149.523 GPRESSAVG: 372680 67.7968 51.6866 -30.8627 22.8347 -62.2302 11.7213 -37.4868 -47.5039 -152.454 TIMING: 372680 CPU: 1128.67, 0.00289918/step Wall: 1128.67, 0.00289918/step, 0.102534 hours remaining, 205.347656 MB of memory in use. ENERGY: 372680 745.3812 2080.7052 1989.8105 121.8973 -205782.6846 17759.2074 115.5110 0.0000 34103.6157 -148866.5564 297.8354 -182970.1721 -148770.2069 298.8073 -143.5522 -114.6786 557784.2624 -48.9196 -48.9625 PRESSURE: 372720 38.3214 -37.5257 62.0208 7.08563 209.602 -233.108 53.5489 -278.965 -7.44312 GPRESSURE: 372720 75.6119 -66.7981 97.8726 36.1266 197.445 -133.775 101.966 -325.982 73.8309 PRESSAVG: 372720 109.609 33.5234 -9.4349 59.0292 -4.12143 -220.218 -28.6235 -253.308 -52.6774 GPRESSAVG: 372720 107.379 24.3498 0.939353 65.1529 -1.34476 -222.183 -30.0587 -252.287 -52.3351 TIMING: 372720 CPU: 1128.79, 0.00294906/step Wall: 1128.79, 0.00294907/step, 0.104266 hours remaining, 205.347656 MB of memory in use. ENERGY: 372720 712.0204 2084.6199 2010.6125 111.8260 -206039.9638 17992.8420 112.5949 0.0000 34125.5284 -148889.9199 298.0267 -183015.4483 -148793.8513 299.1439 80.1602 115.6294 556736.5824 17.6032 17.8996 PRESSURE: 372760 27.2576 -173.61 -8.20301 -90.0403 -83.515 -144.453 42.7469 -149.617 -156.675 GPRESSURE: 372760 30.2919 -150.425 -43.7893 -150.064 -4.95992 -105.667 71.464 -208.303 -126.841 PRESSAVG: 372760 2.24687 -34.9409 60.1095 26.2287 111.215 -9.13839 103.156 -46.3002 -139.03 GPRESSAVG: 372760 5.84517 -27.9245 55.0454 19.1594 114.494 -16.2641 111.262 -38.4046 -145.882 TIMING: 372760 CPU: 1128.9, 0.00294418/step Wall: 1128.9, 0.00294418/step, 0.104061 hours remaining, 205.347656 MB of memory in use. ENERGY: 372760 755.4144 2028.1357 1972.6494 112.8480 -205892.7085 17719.6035 118.0161 0.0000 34318.7956 -148867.2458 299.7146 -183186.0414 -148775.1396 298.9654 -70.9774 -33.8363 556822.6402 -8.5225 -8.5144 PRESSURE: 372800 36.2593 -253.386 81.7479 -99.2961 -30.0954 -75.2447 132.012 19.4085 -141.286 GPRESSURE: 372800 86.3129 -187.87 58.1971 -68.2286 -29.7176 -116.906 115.796 -80.0302 -84.8616 PRESSAVG: 372800 79.0795 -98.1386 -82.0801 29.4893 -18.9477 -154.777 -50.9339 -106.045 6.51079 GPRESSAVG: 372800 80.3272 -96.6251 -79.5443 19.005 -23.5022 -154.164 -58.5897 -107.246 9.33056 TIMING: 372800 CPU: 1129.02, 0.00295645/step Wall: 1129.02, 0.00295645/step, 0.104461 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 372800 765.1322 2035.9281 1991.1340 111.2924 -206222.8626 18088.8194 122.8890 0.0000 34245.3912 -148862.2761 299.0735 -183107.6674 -148759.9466 299.6472 -45.0409 -9.4221 557177.0425 22.2142 22.0518 PRESSURE: 372840 148.287 161.984 -250.285 170.629 -114.217 -25.6926 -133.257 49.9991 -29.8581 GPRESSURE: 372840 219.283 180.229 -322.409 76.0796 -76.9544 55.344 -70.6252 7.66918 -35.4598 PRESSAVG: 372840 65.6502 59.9571 -50.8428 145.562 -141.932 -80.8597 40.723 8.85549 -48.5811 GPRESSAVG: 372840 70.993 59.4537 -40.9679 152.959 -143.096 -77.8988 45.9118 5.02171 -53.0612 TIMING: 372840 CPU: 1129.14, 0.00290953/step Wall: 1129.14, 0.00290953/step, 0.102771 hours remaining, 205.347656 MB of memory in use. ENERGY: 372840 718.8264 2045.1104 1971.4603 121.1131 -206148.1301 17791.4514 112.2274 0.0000 34443.0094 -148944.9318 300.7994 -183387.9412 -148849.4896 298.9683 1.4042 35.6231 557189.3941 -41.6210 -41.7213 PRESSURE: 372880 3.79644 137.63 -80.7082 93.9389 -112.15 81.8343 34.5127 99.6118 22.7137 GPRESSURE: 372880 -39.7269 94.4911 -124.889 124.547 -61.1796 85.9144 18.6686 61.6167 113.459 PRESSAVG: 372880 142.261 53.4843 -143.073 36.0383 -103.76 -26.3368 -25.9073 26.0607 -93.0374 GPRESSAVG: 372880 138.52 47.3421 -148.115 42.4762 -112.278 -13.7169 -29.6707 15.5573 -79.7189 TIMING: 372880 CPU: 1129.25, 0.0028971/step Wall: 1129.25, 0.0028971/step, 0.1023 hours remaining, 205.347656 MB of memory in use. ENERGY: 372880 765.6019 2043.3045 1993.2779 115.1842 -206139.4775 17793.0175 116.5646 0.0000 34343.1502 -148969.3769 299.9273 -183312.5270 -148875.3287 299.3872 -28.5468 4.1842 556759.9965 -18.1789 -17.8259 PRESSURE: 372920 -17.4899 181.818 50.7601 101.381 -172.46 143.978 30.3576 132.979 23.7766 GPRESSURE: 372920 -9.76167 188.523 -41.9342 56.5261 -79.9006 80.346 43.3621 30.2988 27.2183 PRESSAVG: 372920 7.22576 161.056 -62.8252 86.0504 -93.0654 60.3559 -21.0887 59.4575 175.999 GPRESSAVG: 372920 8.21091 162.034 -63.8319 87.3184 -84.038 43.8043 -23.6573 54.6597 164.714 TIMING: 372920 CPU: 1129.37, 0.00295238/step Wall: 1129.37, 0.00295238/step, 0.104219 hours remaining, 205.347656 MB of memory in use. ENERGY: 372920 743.8692 2031.4240 1960.9377 103.9429 -205994.5810 17751.8128 110.1935 0.0000 34262.6602 -149029.7407 299.2243 -183292.4009 -148928.2407 299.4485 -55.3909 -20.8147 555819.8169 30.0531 29.6289 PRESSURE: 372960 128.095 54.4511 48.3849 -9.30775 24.3528 56.9547 -1.21457 71.3656 -45.6542 GPRESSURE: 372960 101.035 78.1584 9.51621 28.6018 57.0272 15.9293 47.5435 130.121 52.8015 PRESSAVG: 372960 -2.00854 -24.6072 -11.7369 -97.8254 46.2622 -13.4344 -31.1306 -9.82307 -38.0344 GPRESSAVG: 372960 -1.21131 -29.2839 -8.2222 -91.4646 42.7356 -4.65047 -27.6145 -0.809545 -33.8513 TIMING: 372960 CPU: 1129.49, 0.00295638/step Wall: 1129.49, 0.00295638/step, 0.104327 hours remaining, 205.347656 MB of memory in use. ENERGY: 372960 759.7716 2033.7056 1971.1768 123.3027 -206284.7687 17950.1494 116.4391 0.0000 34246.1016 -149084.1219 299.0797 -183330.2235 -148991.7951 299.3605 35.5980 70.2880 555500.3047 2.0731 2.5577 PRESSURE: 373000 66.3861 -51.753 46.5976 -44.8676 -230.21 127.108 61.4883 101.325 -4.11807 GPRESSURE: 373000 81.2802 -41.6074 40.9928 -150.048 -173.4 47.0325 45.5801 192.01 16.234 PRESSAVG: 373000 18.5643 30.685 102.454 0.826774 -89.9029 15.7847 86.3607 17.4187 11.6664 GPRESSAVG: 373000 18.2663 35.6733 99.4588 -6.7696 -88.396 12.5012 88.9558 21.1249 10.8433 TIMING: 373000 CPU: 1129.61, 0.00297936/step Wall: 1129.61, 0.00297936/step, 0.105105 hours remaining, 205.386719 MB of memory in use. ENERGY: 373000 678.8770 2098.1567 1974.7048 120.8932 -206221.9637 17855.8317 115.0557 0.0000 34206.7098 -149171.7349 298.7357 -183378.4446 -149081.5371 299.3585 -55.9807 -25.2951 555918.1166 -19.8907 -19.7622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 373000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 373000 WRITING COORDINATES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 373000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 373040 -58.4382 -286.214 -154.948 -246.419 -159.715 152.553 -101.165 135.765 117.951 GPRESSURE: 373040 -103.75 -299.464 -54.1709 -201.651 -87.056 48.9082 -170.279 233.284 173.43 PRESSAVG: 373040 -24.3801 -138.065 27.0517 -114.547 7.07519 197.925 72.813 180.404 25.1804 GPRESSAVG: 373040 -22.4644 -135.754 33.3263 -108.469 15.6627 200.983 73.9647 183.951 15.5991 TIMING: 373040 CPU: 1129.75, 0.00338471/step Wall: 1129.75, 0.00338471/step, 0.119368 hours remaining, 205.386719 MB of memory in use. ENERGY: 373040 728.5133 2088.7117 1968.7623 120.9500 -206352.2931 17791.3143 111.1460 0.0000 34337.9919 -149204.9037 299.8822 -183542.8955 -149111.4080 300.1950 -33.4008 -5.7921 555208.2722 2.6252 2.9325 PRESSURE: 373080 -165.241 -103.496 102.114 -50.0752 -221.772 -21.2853 171.842 -99.7678 -97.5435 GPRESSURE: 373080 -132.878 -3.84558 -4.77666 -90.4101 -161.4 62.5203 226.538 -167.199 -85.9988 PRESSAVG: 373080 48.9512 -89.2324 -74.4212 -43.6234 -35.8708 42.9631 -4.01709 -6.90576 4.90928 GPRESSAVG: 373080 43.0079 -83.8369 -72.8946 -60.4503 -40.1267 46.7649 -18.9122 -20.6995 15.2004 TIMING: 373080 CPU: 1129.86, 0.00292155/step Wall: 1129.86, 0.00292155/step, 0.103001 hours remaining, 205.386719 MB of memory in use. ENERGY: 373080 733.9666 1979.7527 1965.4649 120.5941 -205971.6627 17529.8646 115.4667 0.0000 34337.2477 -149189.3054 299.8757 -183526.5531 -149091.5769 299.2231 -161.5190 -126.7588 555838.6782 5.9966 6.0272 PRESSURE: 373120 7.67241 -192.398 -65.5718 -129.113 191.064 254.921 -38.3194 111.675 -62.721 GPRESSURE: 373120 76.4553 -102.365 -35.2832 -94.2441 155.717 240.275 -84.6806 136.951 6.21391 PRESSAVG: 373120 44.1899 -105.394 -2.14842 -39.8442 -50.2723 128.28 34.8216 14.0986 -83.6873 GPRESSAVG: 373120 52.2667 -114.11 -11.5029 -34.9364 -55.9546 120.429 41.3184 23.499 -85.1438 TIMING: 373120 CPU: 1129.98, 0.00289052/step Wall: 1129.98, 0.00289053/step, 0.101875 hours remaining, 205.386719 MB of memory in use. ENERGY: 373120 698.0922 2075.1280 2004.5517 116.0253 -206410.0746 18052.9717 114.3422 0.0000 34155.9584 -149193.0050 298.2925 -183348.9635 -149097.4825 299.5615 45.3386 79.4620 555289.3702 -29.9233 -29.6106 PRESSURE: 373160 37.0529 -48.6384 131.138 23.4405 -38.1215 139.094 148.796 70.5661 -219.189 GPRESSURE: 373160 91.8963 -74.3778 155.974 -45.8864 -43.9254 81.5896 72.6808 127.958 -172.062 PRESSAVG: 373160 153.821 -108.12 28.4744 -34.8228 -90.6188 150.473 46.0749 55.8954 -51.1326 GPRESSAVG: 373160 146.577 -103.136 32.7536 -28.9227 -90.8325 159.654 50.8426 45.4764 -44.6402 TIMING: 373160 CPU: 1130.09, 0.00292232/step Wall: 1130.09, 0.00292232/step, 0.102963 hours remaining, 205.386719 MB of memory in use. ENERGY: 373160 726.3450 2025.8920 1976.2613 122.8011 -206201.4319 17760.8255 116.2821 0.0000 34280.9751 -149192.0499 299.3843 -183473.0250 -149096.3857 299.1842 -73.4193 -41.3637 556213.9942 4.0232 3.7013 PRESSURE: 373200 -225.08 -170.612 19.6504 -121.542 26.3396 -81.3776 25.5694 -58.1981 -205.752 GPRESSURE: 373200 -175.406 -157.539 118.266 -58.0423 59.5783 -119.607 5.50826 21.5061 -186.857 PRESSAVG: 373200 -97.8821 -30.7628 102.44 37.5147 -34.3413 57.9248 98.4309 27.4178 76.2287 GPRESSAVG: 373200 -92.2701 -43.8183 106.565 42.9115 -31.7049 46.8523 91.489 43.3661 68.5455 TIMING: 373200 CPU: 1130.21, 0.00294663/step Wall: 1130.21, 0.00294663/step, 0.103787 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 373200 719.4179 2039.5011 1981.5478 129.6161 -206134.4316 17657.3400 105.7795 0.0000 34305.8843 -149195.3451 299.6018 -183501.2294 -149092.0046 298.9393 -134.8307 -100.8946 556668.2922 -18.6649 -18.4765 PRESSURE: 373240 24.9218 37.1329 -236.168 56.631 46.5493 100.134 -141.727 227.48 -137.747 GPRESSURE: 373240 54.3712 -16.3178 -244.191 136.807 29.968 62.6393 -104.4 204.936 -63.5408 PRESSAVG: 373240 82.8966 -63.3234 -67.7359 -31.8775 -24.749 63.8424 -3.19961 147.458 3.69405 GPRESSAVG: 373240 79.6397 -50.2203 -76.4832 -34.2956 -23.5874 64.8961 4.20022 142.708 5.93566 TIMING: 373240 CPU: 1130.33, 0.00291792/step Wall: 1130.33, 0.00291791/step, 0.102743 hours remaining, 205.386719 MB of memory in use. ENERGY: 373240 751.2812 2062.9085 1969.2975 113.5283 -206036.5214 17763.7902 114.7246 0.0000 34087.3314 -149173.6597 297.6931 -183260.9910 -149081.5374 298.6496 -22.0918 6.9328 556854.9827 20.6139 20.6627 PRESSURE: 373280 31.9634 91.7482 -85.0204 28.7089 179.079 -50.0335 -20.3808 9.0475 261.977 GPRESSURE: 373280 111.097 126.494 -129.275 74.0196 216.78 -78.2124 -66.4922 10.9265 236.508 PRESSAVG: 373280 -122.32 121.985 -62.064 101.01 120.008 1.88039 21.4617 108.913 79.0608 GPRESSAVG: 373280 -115.74 117.795 -64.3548 99.0277 118.782 15.176 31.8409 99.2423 73.6594 TIMING: 373280 CPU: 1130.45, 0.00297131/step Wall: 1130.45, 0.00297131/step, 0.10459 hours remaining, 205.386719 MB of memory in use. ENERGY: 373280 731.6331 2023.5818 2000.3158 118.7270 -206290.5691 17934.8157 119.2812 0.0000 34145.6262 -149216.5883 298.2022 -183362.2145 -149123.1937 298.8271 157.6732 188.1284 555996.7430 25.5830 25.5672 PRESSURE: 373320 113.071 323.731 -78.9605 213.227 -264.637 -58.0161 -45.8494 -66.518 314.337 GPRESSURE: 373320 137.746 308.192 -129.153 207.093 -233.984 -119.237 -69.8882 15.1532 365.899 PRESSAVG: 373320 -8.57214 200.711 -82.463 101.062 -43.0464 -110.619 -33.305 -77.0168 97.1863 GPRESSAVG: 373320 -7.5399 198.757 -73.7299 100.796 -43.227 -121.595 -52.1638 -69.8625 97.1669 TIMING: 373320 CPU: 1130.57, 0.00295795/step Wall: 1130.57, 0.00295796/step, 0.104087 hours remaining, 205.386719 MB of memory in use. ENERGY: 373320 730.6358 2059.5258 1976.1404 107.3413 -206168.2210 17747.3942 118.6639 0.0000 34230.4435 -149198.0760 298.9430 -183428.5196 -149102.7583 298.9065 54.2567 89.8868 556162.9225 15.1893 15.4667 PRESSURE: 373360 232.424 -8.79921 -17.9939 -47.9504 -26.9535 171.383 -68.8895 123.137 227.751 GPRESSURE: 373360 212.8 21.723 -45.737 -7.70503 23.1568 125.456 -30.9134 92.3983 289.309 PRESSAVG: 373360 -18.2247 68.8249 -2.60435 -4.90572 -120.259 21.6745 -15.327 -15.7546 129.993 GPRESSAVG: 373360 -27.0036 77.2066 -2.69759 -12.0638 -114.359 19.8158 -5.17461 -19.7434 132.63 TIMING: 373360 CPU: 1130.68, 0.00296204/step Wall: 1130.68, 0.00296204/step, 0.104198 hours remaining, 205.386719 MB of memory in use. ENERGY: 373360 695.9538 2120.9041 1995.8985 114.6008 -206047.1474 17855.2522 115.7415 0.0000 34000.6623 -149148.1342 296.9362 -183148.7965 -149052.0754 298.0641 144.4072 175.0886 555444.3460 -2.8301 -2.9109 PRESSURE: 373400 -51.658 121.647 69.6725 91.7428 -115.206 -116.377 61.4157 -108.093 -84.0108 GPRESSURE: 373400 -12.7193 143.79 66.4738 80.5385 -102.059 -73.2284 67.4475 -209.029 -27.413 PRESSAVG: 373400 -44.7654 -21.2557 41.4959 -46.9064 -55.6724 -17.2979 6.92719 -41.3006 73.4917 GPRESSAVG: 373400 -40.4092 -21.129 41.6588 -37.3393 -55.6088 -4.90258 -0.589194 -45.9801 69.4555 TIMING: 373400 CPU: 1130.8, 0.0029423/step Wall: 1130.8, 0.0029423/step, 0.103471 hours remaining, 205.386719 MB of memory in use. ENERGY: 373400 762.5247 2050.4435 1993.1295 117.4867 -206132.3328 17719.8494 118.5235 0.0000 34237.7557 -149132.6198 299.0068 -183370.3755 -149035.3439 299.0132 -83.6250 -47.3972 555983.0323 -8.9820 -8.8541 PRESSURE: 373440 -92.9389 66.5492 -34.4755 19.8975 -120.136 -111.866 28.5258 -130.992 -305.469 GPRESSURE: 373440 -74.3315 21.0955 -73.4219 20.6676 -50.5275 -7.27261 95.6602 -114.856 -298.582 PRESSAVG: 373440 39.8095 34.7087 36.8791 -7.00103 -83.2942 -45.5097 57.4599 -53.6254 -27.7871 GPRESSAVG: 373440 38.2612 33.3551 45.2836 -6.46562 -86.151 -46.583 60.6583 -49.4572 -24.5407 TIMING: 373440 CPU: 1130.92, 0.0029526/step Wall: 1130.92, 0.0029526/step, 0.1038 hours remaining, 205.386719 MB of memory in use. ENERGY: 373440 684.4992 2075.8801 1992.6803 111.0253 -205892.6591 17488.6091 114.6544 0.0000 34210.0297 -149215.2810 298.7647 -183425.3106 -149123.8595 299.3426 -172.8478 -141.1471 555969.2148 -23.7573 -24.1435 PRESSURE: 373480 -116.857 139.658 -4.27839 92.8712 -201.869 147.784 81.6577 134.797 -154.6 GPRESSURE: 373480 -70.2529 111.693 -41.9194 157.781 -178.711 123.729 149.956 230.76 -122.437 PRESSAVG: 373480 80.686 88.1095 -78.6656 42.4665 -41.6687 3.751 6.67438 -10.5852 0.777435 GPRESSAVG: 373480 85.8102 87.1865 -80.0129 45.8646 -44.8555 0.598414 7.88112 -7.25003 -0.0669941 TIMING: 373480 CPU: 1131.04, 0.00292541/step Wall: 1131.04, 0.00292541/step, 0.102812 hours remaining, 205.386719 MB of memory in use. ENERGY: 373480 744.9872 2018.0363 1990.1013 124.4429 -206381.0990 17850.4893 111.9544 0.0000 34352.5120 -149188.5755 300.0090 -183541.0875 -149095.6171 298.3681 -157.7753 -123.8003 555776.9098 13.2649 13.6292 PRESSURE: 373520 340.676 183.896 -205.85 119.653 137.63 62.5019 -28.2088 13.1922 -160.342 GPRESSURE: 373520 369.848 225.542 -223.389 120.648 195.979 116.478 9.87835 -7.91678 -155.126 PRESSAVG: 373520 85.1903 105.907 -48.218 48.1591 -27.4748 -14.5339 84.8794 -35.2863 -57.9245 GPRESSAVG: 373520 82.2483 104.369 -48.0923 43.2496 -28.3665 -17.6686 85.6868 -44.3107 -53.0199 TIMING: 373520 CPU: 1131.15, 0.00286631/step Wall: 1131.15, 0.00286631/step, 0.100703 hours remaining, 205.386719 MB of memory in use. ENERGY: 373520 758.9681 2128.2039 1989.2373 119.1283 -206755.6053 18097.5679 120.5832 0.0000 34293.7011 -149248.2155 299.4954 -183541.9166 -149146.6352 299.3939 105.9877 136.9005 555120.7985 -0.0696 0.2873 PRESSURE: 373560 -68.3916 -75.9542 -69.2701 -67.6652 158.604 161.261 89.3195 72.3807 77.4219 GPRESSURE: 373560 -38.0525 -115.425 -92.3632 -60.2762 167.884 96.9557 46.1809 119.657 133.331 PRESSAVG: 373560 70.6518 13.0069 -166.81 -13.5211 88.5079 83.7804 1.33121 6.7378 -154.898 GPRESSAVG: 373560 73.9525 13.642 -167.055 -19.513 88.3341 76.4954 -7.67656 13.6108 -159.012 TIMING: 373560 CPU: 1131.27, 0.00299082/step Wall: 1131.27, 0.00299082/step, 0.105044 hours remaining, 205.386719 MB of memory in use. ENERGY: 373560 742.9073 2007.4868 2004.7246 119.8989 -206387.1030 17928.7607 114.6350 0.0000 34297.5058 -149171.1839 299.5286 -183468.6896 -149073.9708 299.0328 55.8780 87.7210 555914.4597 1.4206 1.0914 PRESSURE: 373600 -59.2386 -123.536 -79.9005 -90.3695 -206.411 50.2448 39.5853 -16.9008 -32.901 GPRESSURE: 373600 -37.8833 -96.1557 -101.922 -119.807 -171.766 21.1873 130.193 -34.8082 13.5356 PRESSAVG: 373600 37.3856 -198.644 -128.159 -176.254 3.17618 99.8997 11.5317 20.6617 -66.6082 GPRESSAVG: 373600 36.7784 -203.145 -130.612 -171.074 2.83574 102.873 16.8101 23.0424 -66.3693 TIMING: 373600 CPU: 1131.39, 0.0029893/step Wall: 1131.39, 0.0029893/step, 0.104957 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 373600 753.7055 2045.1962 1974.0260 112.7553 -206026.8303 17637.2704 113.0122 0.0000 34285.2680 -149105.5969 299.4218 -183390.8648 -149008.1970 299.2548 -99.5169 -65.3714 555900.7091 -8.6821 -8.9184 PRESSURE: 373640 136.898 -177.868 -37.9788 -176.233 55.411 60.2169 -46.499 -13.3339 -292.603 GPRESSURE: 373640 174.786 -146.216 -88.6427 -178.099 122.479 99.1551 -62.217 4.75027 -306.785 PRESSAVG: 373640 131.322 -27.2298 -43.2687 -14.1479 28.4371 95.7723 10.0865 21.1693 -128.978 GPRESSAVG: 373640 123.167 -26.3956 -44.1315 -17.414 33.5382 98.6194 13.864 14.7713 -126.252 TIMING: 373640 CPU: 1131.51, 0.00294372/step Wall: 1131.51, 0.00294371/step, 0.103324 hours remaining, 205.386719 MB of memory in use. ENERGY: 373640 737.2897 2012.4100 1993.2036 119.0795 -205982.4497 17635.9513 102.0181 0.0000 34299.3919 -149083.1056 299.5451 -183382.4975 -148987.9950 300.4287 -33.4312 -3.1733 555623.5087 10.2603 10.1510 PRESSURE: 373680 -145.474 -91.5729 178.325 -91.8979 -214.726 74.5033 116.632 55.4589 -264.188 GPRESSURE: 373680 -85.9819 -58.1741 126.451 -58.4273 -195.688 -10.2712 169.679 68.4303 -232.492 PRESSAVG: 373680 72.6118 -110.21 39.3996 -109.226 -23.7971 20.0473 -6.81127 -27.521 -140.196 GPRESSAVG: 373680 76.2692 -112.323 37.0314 -91.8159 -22.0404 17.8307 -4.32799 -18.3665 -147.835 TIMING: 373680 CPU: 1131.63, 0.00297227/step Wall: 1131.63, 0.00297227/step, 0.104294 hours remaining, 205.386719 MB of memory in use. ENERGY: 373680 715.1504 2050.6628 1984.3763 123.7559 -206140.4932 17614.7722 108.3041 0.0000 34377.8059 -149165.6656 300.2299 -183543.4715 -149064.9767 299.0714 -208.1295 -171.3874 556194.3913 -30.4606 -31.2022 PRESSURE: 373720 -107.083 12.7682 51.9269 40.9168 -131.6 -91.2311 -28.4629 -39.4146 -71.5469 GPRESSURE: 373720 -28.469 20.4318 39.1302 49.7447 -111.269 -71.604 -6.5979 0.737745 -76.9976 PRESSAVG: 373720 69.3925 -45.4581 181.902 -33.1965 -68.4455 24.2027 123.996 57.0057 -90.9318 GPRESSAVG: 373720 69.9105 -41.8113 176.981 -46.7164 -70.1637 28.9029 132.066 42.0841 -90.5679 TIMING: 373720 CPU: 1131.75, 0.00297451/step Wall: 1131.75, 0.00297451/step, 0.104339 hours remaining, 205.386719 MB of memory in use. ENERGY: 373720 719.6551 2061.6876 1988.5751 118.6993 -206350.1766 17837.9631 103.9459 0.0000 34418.1786 -149101.4718 300.5825 -183519.6504 -149004.3241 299.5276 -103.4100 -72.2451 556048.7082 -29.9949 -30.2737 PRESSURE: 373760 -117.956 -88.469 -10.9374 -58.4575 -30.2519 -3.72248 -107.336 73.3156 24.7604 GPRESSURE: 373760 -89.427 -79.4975 5.78915 -22.9653 0.986186 22.4245 -119.423 8.62416 70.7506 PRESSAVG: 373760 -29.8657 -41.5894 -15.4612 -17.117 85.2862 -20.7712 -112.972 38.4933 60.7814 GPRESSAVG: 373760 -34.3618 -34.8053 -6.83493 -17.0935 87.9719 -25.7157 -124.42 48.2307 63.3449 TIMING: 373760 CPU: 1131.86, 0.00293428/step Wall: 1131.86, 0.00293428/step, 0.102895 hours remaining, 205.386719 MB of memory in use. ENERGY: 373760 719.0920 2053.3486 1962.3823 99.8059 -206303.2642 17903.4909 103.6789 0.0000 34244.2064 -149217.2592 299.0632 -183461.4656 -149118.3587 299.6916 -41.1493 -5.8967 556018.8463 38.7340 38.9850 PRESSURE: 373800 19.9675 -87.3038 -175.804 -33.9886 360.807 -251.838 -242.223 -176.376 -274.044 GPRESSURE: 373800 39.1521 -82.7218 -127.419 -45.7144 391.771 -218.167 -230.463 -262.487 -225.31 PRESSAVG: 373800 20.5908 10.1084 -10.9358 48.63 161.756 34.4033 -101.765 108.585 -86.5099 GPRESSAVG: 373800 25.6817 -0.874653 -20.2151 49.6463 157.509 29.3098 -94.1176 112.94 -87.1778 TIMING: 373800 CPU: 1131.98, 0.00292643/step Wall: 1131.98, 0.00292644/step, 0.102588 hours remaining, 205.386719 MB of memory in use. ENERGY: 373800 690.7661 2067.3159 1977.7380 119.0522 -206305.0150 17915.1540 106.5790 0.0000 34202.5980 -149225.8120 298.6998 -183428.4100 -149127.9046 299.5855 35.5767 68.5377 556496.1703 31.9456 32.0044 PRESSURE: 373840 156.1 -201.309 -165.217 -144.573 -156.632 -69.8381 -179.381 17.8112 -227.911 GPRESSURE: 373840 207.133 -256.584 -160.409 -11.0909 -129.179 -156.435 -260.29 -65.9514 -203.953 PRESSAVG: 373840 -5.91182 -116.17 -38.0003 -58.2945 43.089 -132.637 -70.9405 -62.833 -85.772 GPRESSAVG: 373840 -4.76967 -108.375 -32.89 -55.0613 37.1621 -128.19 -73.6084 -66.1579 -80.6498 TIMING: 373840 CPU: 1132.1, 0.00292729/step Wall: 1132.1, 0.00292729/step, 0.102585 hours remaining, 205.386719 MB of memory in use. ENERGY: 373840 740.5768 2119.5815 1995.7777 114.9971 -206071.6999 17599.9124 112.4654 0.0000 34162.2109 -149226.1780 298.3471 -183388.3889 -149132.5924 298.8955 -76.1477 -41.9995 555046.7643 -16.1983 -16.0858 PRESSURE: 373880 45.3948 65.4781 -158.913 41.9872 -83.0668 -15.5197 -133.397 118.528 357.892 GPRESSURE: 373880 104.989 -30.438 -89.2299 27.5535 -10.905 -76.2977 -212.964 119.466 328.479 PRESSAVG: 373880 50.6224 -54.4101 1.06506 -39.3341 -61.9035 -146.116 10.6451 -21.7683 101.088 GPRESSAVG: 373880 43.9709 -58.4127 -0.475989 -42.6092 -54.5253 -143.456 15.5913 -21.9028 100.942 TIMING: 373880 CPU: 1132.22, 0.00297192/step Wall: 1132.22, 0.00297192/step, 0.104116 hours remaining, 205.386719 MB of memory in use. ENERGY: 373880 749.8917 2025.7479 1973.4588 116.3375 -206038.4528 17685.7995 109.4145 0.0000 34139.0798 -149238.7232 298.1451 -183377.8030 -149142.0022 298.7321 106.7401 140.8542 554198.6570 29.9358 30.1291 PRESSURE: 373920 -157.849 70.8476 -179.018 49.9765 -96.3684 4.51146 -88.1997 52.1375 197.787 GPRESSURE: 373920 -65.8041 68.3039 -144.377 55.394 -153.318 3.32972 -97.1867 57.7267 249.775 PRESSAVG: 373920 -58.49 45.0464 -166.427 20.8077 -150.4 -61.0544 -103.348 39.1136 149.431 GPRESSAVG: 373920 -57.3141 39.0451 -163.615 30.3737 -152.834 -48.9868 -117.99 34.0304 149.552 TIMING: 373920 CPU: 1132.34, 0.00296189/step Wall: 1132.34, 0.00296189/step, 0.103732 hours remaining, 205.386719 MB of memory in use. ENERGY: 373920 746.6309 2062.5669 1963.8253 109.3614 -206266.3571 17703.2412 107.0357 0.0000 34315.9001 -149257.7956 299.6893 -183573.6957 -149159.6985 298.5698 -18.8100 10.2176 553347.4222 -19.8197 -20.1987 PRESSURE: 373960 169.916 133.202 0.538136 119.187 -155.49 27.5669 72.8623 0.912665 -207.903 GPRESSURE: 373960 166.975 162.314 55.2315 111.394 -112.584 -4.59648 -8.68361 34.3047 -149.765 PRESSAVG: 373960 49.1913 58.1118 -94.3748 35.2216 39.4301 60.4458 -26.3263 54.12 83.6105 GPRESSAVG: 373960 54.3022 63.0191 -94.5163 27.4392 36.2787 44.0902 -22.5632 68.0721 82.0452 TIMING: 373960 CPU: 1132.45, 0.00294412/step Wall: 1132.45, 0.00294411/step, 0.103077 hours remaining, 205.386719 MB of memory in use. ENERGY: 373960 725.8506 2038.6108 1962.5140 118.1715 -206267.8005 17788.0698 116.5417 0.0000 34237.3843 -149280.6578 299.0036 -183518.0421 -149182.0351 298.9591 -64.4925 -31.7911 554532.8256 57.4106 57.5420 PRESSURE: 374000 -59.2588 23.6537 -53.0267 7.78077 -7.54624 219.498 3.50032 200.662 -240.74 GPRESSURE: 374000 10.4857 45.9644 -94.5234 32.0059 -0.663441 222.028 20.4291 213.978 -226.063 PRESSAVG: 374000 7.71819 108.463 -93.5725 102.641 37.7545 77.0405 -18.9328 56.9338 -53.7714 GPRESSAVG: 374000 3.24197 110.194 -92.844 97.8207 41.3198 81.0487 -20.9452 56.7645 -52.0023 TIMING: 374000 CPU: 1132.57, 0.0029617/step Wall: 1132.57, 0.0029617/step, 0.10366 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 374000 726.8508 2083.8248 1960.3469 119.5869 -206015.3978 17574.6548 112.6182 0.0000 34220.8477 -149216.6677 298.8592 -183437.5154 -149119.3619 299.9425 -102.5151 -72.0801 554629.6191 -2.7662 -2.4802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 374000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 374000 WRITING COORDINATES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 374000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 374040 -238.38 -85.3565 29.9027 1.88703 59.6901 79.6906 78.6883 54.4987 -17.7301 GPRESSURE: 374040 -208.129 -109.326 88.5013 40.5023 92.9709 61.8839 74.5132 91.9692 18.1779 PRESSAVG: 374040 48.7607 -59.4785 6.21825 -29.0459 -114.206 114.68 52.1343 88.5521 24.925 GPRESSAVG: 374040 59.2017 -57.8819 6.21152 -28.8142 -118.007 114.282 62.2988 90.8578 18.4378 TIMING: 374040 CPU: 1132.71, 0.00338054/step Wall: 1132.71, 0.00338053/step, 0.118281 hours remaining, 205.386719 MB of memory in use. ENERGY: 374040 720.9491 2091.6578 1937.8247 104.4978 -205968.3008 17498.9672 119.2847 0.0000 34262.3180 -149232.8014 299.2213 -183495.1194 -149137.4927 298.7333 -65.4733 -32.3267 554780.1096 -13.5068 -13.4559 PRESSURE: 374080 381.661 -403.419 73.6277 -285.458 -15.7543 159.905 94.0867 188.248 136.692 GPRESSURE: 374080 418.032 -357.703 97.1099 -208.786 36.462 192.443 -0.291151 150.77 147.116 PRESSAVG: 374080 10.0435 -149.019 -72.4308 -45.6112 112.349 50.5244 -37.0092 48.0175 17.2527 GPRESSAVG: 374080 -1.1039 -147.895 -68.2103 -42.4795 118.314 51.8728 -45.4004 37.7938 20.4449 TIMING: 374080 CPU: 1132.82, 0.00293626/step Wall: 1132.82, 0.00293626/step, 0.102704 hours remaining, 205.386719 MB of memory in use. ENERGY: 374080 712.8089 2097.0524 1957.4449 119.7495 -206243.3116 17918.3187 119.8910 0.0000 34110.0831 -149207.9630 297.8918 -183318.0461 -149115.4641 298.5292 167.5328 200.5369 554751.0671 46.5484 45.8849 PRESSURE: 374120 69.8065 -129.154 5.03594 -32.0287 270.263 -189.302 -38.3687 -86.4355 -203.51 GPRESSURE: 374120 119.033 -129.507 25.1885 19.8758 336.111 -141.242 -7.0007 -24.3722 -218.946 PRESSAVG: 374120 42.8834 -154.185 -56.6464 -36.1298 143.208 -24.2247 -63.0149 49.163 -156.766 GPRESSAVG: 374120 45.8564 -154.129 -58.5378 -41.4051 136.159 -28.2767 -62.2139 52.7536 -153.047 TIMING: 374120 CPU: 1132.94, 0.00294834/step Wall: 1132.94, 0.00294833/step, 0.103093 hours remaining, 205.386719 MB of memory in use. ENERGY: 374120 711.0585 2113.8480 1967.0837 116.0947 -206143.6291 17759.1760 113.2528 0.0000 34257.1153 -149106.0002 299.1759 -183363.1155 -149014.2113 297.7801 45.5200 78.7327 555167.9703 9.7751 9.6562 PRESSURE: 374160 -202.305 122.816 14.9266 154.116 121.412 -173.012 -47.2381 -160.669 118.077 GPRESSURE: 374160 -166.736 106.126 50.3282 181.796 175.815 -174.093 -82.7319 -111.587 135.536 PRESSAVG: 374160 4.79616 -89.0797 82.959 -26.1547 90.9084 -77.2342 13.8082 -15.0502 -76.9476 GPRESSAVG: 374160 0.0264481 -96.7479 87.5474 -16.287 95.9351 -68.3106 17.2959 -21.2113 -77.7977 TIMING: 374160 CPU: 1133.06, 0.00295688/step Wall: 1133.06, 0.00295688/step, 0.103359 hours remaining, 205.386719 MB of memory in use. ENERGY: 374160 725.4778 2085.4021 1957.3959 109.2817 -206102.2219 17860.9221 119.2675 0.0000 34148.7499 -149095.7250 298.2295 -183244.4749 -149003.4049 298.9319 12.3948 48.2051 555557.5450 6.2523 6.0546 PRESSURE: 374200 -200.928 22.2135 60.6207 49.6328 -141.916 163.126 35.4327 131.336 -355.676 GPRESSURE: 374200 -155.373 -49.3917 74.271 65.0355 -139.911 164.281 66.1113 170.61 -295.031 PRESSAVG: 374200 -150.224 57.5028 -32.518 85.2849 51.993 129.128 -79.2451 100.407 33.0497 GPRESSAVG: 374200 -146.256 61.8141 -49.7923 82.3355 52.7039 120.729 -77.0806 100.428 28.3421 TIMING: 374200 CPU: 1133.18, 0.00296299/step Wall: 1133.18, 0.002963/step, 0.10354 hours remaining, 205.386719 MB of memory in use. ENERGY: 374200 742.7909 2141.3839 1982.2363 114.0508 -206177.4901 17537.5207 124.3078 0.0000 34510.4423 -149024.7573 301.3883 -183535.1996 -148935.1571 299.5685 -232.8397 -196.7714 555926.1810 -21.7270 -21.7366 PRESSURE: 374240 88.9128 -121.152 -6.62398 -128.188 33.638 -121.871 53.0817 -135.137 -145.248 GPRESSURE: 374240 98.9681 -139.77 -31.2305 -60.3205 63.777 -210.751 67.3552 -233.763 -91.5306 PRESSAVG: 374240 -51.3794 22.1574 -30.6857 37.9504 -35.4493 -34.0067 -0.624006 -51.8376 -24.4249 GPRESSAVG: 374240 -53.2584 15.5049 -29.2457 35.3946 -37.0516 -27.5141 0.660075 -53.1197 -22.5527 TIMING: 374240 CPU: 1133.3, 0.00295242/step Wall: 1133.3, 0.00295242/step, 0.103138 hours remaining, 205.386719 MB of memory in use. ENERGY: 374240 713.4524 2075.8523 1995.8787 132.2007 -206145.5815 17739.0639 118.0518 0.0000 34372.2989 -148998.7830 300.1818 -183371.0819 -148907.7790 299.7387 -7.5656 23.7382 556305.3601 -37.0846 -37.6209 PRESSURE: 374280 -33.3091 -91.5521 -81.9719 -21.0231 -21.8162 132.313 90.3425 136.94 -141.67 GPRESSURE: 374280 -13.3748 -69.566 -87.7544 3.67029 50.6716 27.5824 134.923 109.012 -131.999 PRESSAVG: 374280 81.4004 -101.128 -131.693 -74.806 106.812 47.2977 -22.8615 52.0998 -89.0008 GPRESSAVG: 374280 83.202 -96.7523 -118.785 -73.5758 106.141 34.5466 -25.061 58.5993 -89.4233 TIMING: 374280 CPU: 1133.41, 0.00293321/step Wall: 1133.41, 0.00293321/step, 0.102434 hours remaining, 205.386719 MB of memory in use. ENERGY: 374280 755.5892 2134.5331 1977.3893 115.4401 -206144.5601 17817.7044 113.0940 0.0000 34195.8262 -149034.9838 298.6407 -183230.8100 -148934.2800 299.8641 -65.5985 -31.5675 557219.8813 33.0705 33.3066 PRESSURE: 374320 26.8482 -285.654 -77.427 -174.64 -136.737 44.8922 108.193 93.0271 14.9546 GPRESSURE: 374320 60.7736 -229.468 -85.1889 -170.613 -105.155 109.017 82.4475 69.4429 38.5628 PRESSAVG: 374320 16.6152 -163.662 -137.489 -71.8258 -29.6873 -59.1657 57.0323 -38.3769 40.1896 GPRESSAVG: 374320 17.9314 -164.369 -147.708 -73.9333 -31.8555 -46.6182 73.6061 -34.4962 40.0508 TIMING: 374320 CPU: 1133.53, 0.00295388/step Wall: 1133.53, 0.00295388/step, 0.103123 hours remaining, 205.386719 MB of memory in use. ENERGY: 374320 718.1536 2082.8338 1987.9635 111.0961 -205922.5246 17623.6124 109.2275 0.0000 34139.1917 -149150.4461 298.1461 -183289.6378 -149050.8653 299.0482 -31.6447 -1.9394 557109.5683 9.0392 8.7089 PRESSURE: 374360 -263.678 -145.008 -151.259 -17.8057 11.5718 -60.1154 16.628 4.13665 62.0003 GPRESSURE: 374360 -228.378 -58.985 -128.624 -74.708 54.0748 -18.9954 30.3393 -18.8014 87.5521 PRESSAVG: 374360 -122.896 -169.792 -42.3526 -34.5807 -52.9643 -117.964 119.275 -52.6272 54.3407 GPRESSAVG: 374360 -124.508 -174.073 -31.4212 -35.2285 -50.5922 -127.059 108.878 -38.3299 53.501 TIMING: 374360 CPU: 1133.65, 0.00292333/step Wall: 1133.65, 0.00292333/step, 0.102024 hours remaining, 205.386719 MB of memory in use. ENERGY: 374360 704.4683 2030.0272 1951.9218 131.4147 -205899.8031 17524.7248 112.1992 0.0000 34297.2522 -149147.7950 299.5264 -183445.0471 -149047.0496 297.9565 -63.3687 -28.9170 557423.3136 -40.5065 -40.5329 PRESSURE: 374400 94.2624 143.531 129.744 219.838 26.3524 -199.078 227.572 -117.469 -215.436 GPRESSURE: 374400 186.556 81.0088 152.532 207.561 33.659 -165.819 234.679 -105.748 -213.775 PRESSAVG: 374400 6.74192 -57.0588 -44.2579 45.3151 44.4048 -79.5491 106.472 -15.3877 76.3366 GPRESSAVG: 374400 10.1462 -55.0543 -43.548 50.0363 43.8544 -78.7414 100.372 -27.855 73.6194 TIMING: 374400 CPU: 1133.77, 0.0028944/step Wall: 1133.77, 0.0028944/step, 0.100982 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 374400 736.3328 2033.5319 1968.8688 111.6400 -205800.5813 17707.5667 103.9808 0.0000 34030.6419 -149108.0185 297.1981 -183138.6604 -149012.1845 298.1235 -31.6071 2.1465 558241.3411 42.4944 42.5400 PRESSURE: 374440 -353.936 37.6341 -171.119 52.9133 -229.852 73.9038 -141.666 67.3424 -211.579 GPRESSURE: 374440 -322.979 31.1083 -81.8066 73.2057 -187.35 77.095 -181.618 80.0511 -177.992 PRESSAVG: 374440 -69.6226 -29.9637 -78.2033 24.8237 -23.2154 -25.7536 -24.0763 20.0637 19.2997 GPRESSAVG: 374440 -74.7636 -25.5043 -82.6085 18.8331 -19.6816 -24.664 -19.7642 13.801 20.6334 TIMING: 374440 CPU: 1133.88, 0.00290629/step Wall: 1133.88, 0.00290629/step, 0.101365 hours remaining, 205.386719 MB of memory in use. ENERGY: 374440 742.9964 2061.9000 1956.5740 110.5852 -205797.9718 17618.1812 110.4352 0.0000 34130.2952 -149067.0047 298.0684 -183197.2999 -148971.6519 297.6709 -265.1222 -229.4404 558443.7503 -24.5128 -24.6040 PRESSURE: 374480 -299.99 74.0901 -15.3878 68.9059 -73.8734 89.1761 -86.7761 -34.3422 -492.87 GPRESSURE: 374480 -305.105 86.387 64.437 131.05 -36.5156 39.3213 -45.9721 25.871 -427.047 PRESSAVG: 374480 -38.5903 34.2952 47.6069 32.7965 2.52032 75.7279 32.5165 2.81078 25.7092 GPRESSAVG: 374480 -42.0027 43.0793 45.6564 33.4509 5.05774 72.4914 34.0469 3.97619 26.946 TIMING: 374480 CPU: 1134, 0.00291975/step Wall: 1134, 0.00291975/step, 0.101802 hours remaining, 205.386719 MB of memory in use. ENERGY: 374480 731.2321 2003.5479 1989.8360 111.3044 -205701.6852 17369.8355 115.6706 0.0000 34370.2803 -149009.9783 300.1642 -183380.2586 -148908.0151 298.9047 -288.9113 -256.2225 557947.9652 -3.4536 -3.3330 PRESSURE: 374520 -787.487 19.8155 1.22163 -27.475 -357.493 347.386 -77.1605 160.61 -324.3 GPRESSURE: 374520 -789.096 25.2992 -3.51856 27.2456 -323.375 306.783 -65.3855 154.749 -251.73 PRESSAVG: 374520 -96.1763 46.4709 -3.05342 13.0006 89.4155 252.298 -108.863 89.5923 -132.006 GPRESSAVG: 374520 -91.1908 38.5825 -6.31958 16.5531 84.589 254.634 -114.202 82.8 -131.394 TIMING: 374520 CPU: 1134.12, 0.00292749/step Wall: 1134.12, 0.00292749/step, 0.102039 hours remaining, 205.386719 MB of memory in use. ENERGY: 374520 750.8992 2069.4839 1982.0864 107.5270 -205625.8821 17261.1882 127.3688 0.0000 34242.9146 -149084.4139 299.0519 -183327.3285 -148983.2440 299.5485 -489.7600 -454.7334 557448.7446 -46.2555 -45.9985 PRESSURE: 374560 -135.412 32.6421 -38.8624 -123.769 -34.0761 207.715 -73.3336 11.3977 -201.054 GPRESSURE: 374560 -77.4943 138.863 7.12091 -180.647 -18.6367 237.946 -93.2518 24.4263 -191.204 PRESSAVG: 374560 -61.6142 99.2512 15.8233 -1.44219 75.1441 235.154 -34.3214 35.0718 34.8359 GPRESSAVG: 374560 -64.7055 103.634 18.4299 -1.86508 77.5133 239.164 -43.7716 34.8823 34.6917 TIMING: 374560 CPU: 1134.23, 0.00290785/step Wall: 1134.23, 0.00290785/step, 0.101322 hours remaining, 205.386719 MB of memory in use. ENERGY: 374560 744.9149 2102.1800 1967.5146 109.0924 -205835.4102 17596.6827 130.1035 0.0000 34069.8395 -149115.0827 297.5404 -183184.9222 -149019.3407 298.1594 -123.5141 -95.7783 556751.2709 16.1219 15.8332 PRESSURE: 374600 -0.587077 114.145 127.26 -24.0252 8.98406 69.8471 78.2035 -115.583 -233.093 GPRESSURE: 374600 -22.5191 60.3791 191.289 22.2027 84.8746 72.2738 51.0998 -162.051 -206.229 PRESSAVG: 374600 63.9266 67.836 29.766 -87.402 23.6168 178.493 -5.35181 -0.388209 -78.4771 GPRESSAVG: 374600 63.2884 59.8973 37.131 -92.058 20.3963 184.359 -0.385821 7.33919 -75.7778 TIMING: 374600 CPU: 1134.35, 0.00290141/step Wall: 1134.35, 0.00290141/step, 0.101066 hours remaining, 205.386719 MB of memory in use. ENERGY: 374600 758.7663 2046.8012 1968.9121 119.1214 -206382.3381 17933.8662 128.8355 0.0000 34260.9585 -149165.0769 299.2095 -183426.0354 -149074.4172 298.6731 -74.8987 -47.9578 556338.8519 3.0221 2.6356 PRESSURE: 374640 -33.3533 128.804 13.194 -35.5469 42.81 109.852 21.0357 -104.915 -47.5601 GPRESSURE: 374640 35.6042 109.051 66.3589 41.3462 3.39668 27.6121 0.437645 -69.626 29.0041 PRESSAVG: 374640 -13.1639 92.9521 17.735 -50.7532 130.62 74.7117 4.91581 -132.363 -134.764 GPRESSAVG: 374640 -11.096 97.7406 4.49643 -58.3828 128.435 67.0014 10.3624 -130.121 -133.908 TIMING: 374640 CPU: 1134.47, 0.00292775/step Wall: 1134.47, 0.00292774/step, 0.101951 hours remaining, 205.386719 MB of memory in use. ENERGY: 374640 703.7394 2012.4152 1975.7969 106.5360 -206030.8182 17817.2262 121.1670 0.0000 34131.3531 -149162.5846 298.0776 -183293.9377 -149066.6793 299.3421 -12.7011 22.6683 556579.7940 -5.7696 -5.5229 PRESSURE: 374680 2.42534 90.9548 -77.2509 -29.3676 -88.6775 75.7856 -36.9896 -144.358 -141.001 GPRESSURE: 374680 -18.5071 136.076 -122.783 12.2587 -61.5682 121.175 40.4499 -220.023 -43.1225 PRESSAVG: 374680 21.0243 155.802 -17.7511 1.30647 44.0419 46.4619 -7.51227 -154.43 -54.5577 GPRESSAVG: 374680 23.4807 152.826 -10.4453 15.7268 45.6765 46.931 -3.55336 -157.315 -57.2929 TIMING: 374680 CPU: 1134.58, 0.00291356/step Wall: 1134.58, 0.00291356/step, 0.101424 hours remaining, 205.386719 MB of memory in use. ENERGY: 374680 771.8650 2068.7345 2006.6600 113.3705 -206169.3735 17771.7936 118.8628 0.0000 34210.3017 -149107.7855 298.7671 -183318.0872 -149015.3421 298.0783 -75.7511 -41.0659 556054.7579 3.5028 3.9547 PRESSURE: 374720 -59.654 64.9992 145.527 22.7553 54.0973 136.968 115.393 0.0430866 213.831 GPRESSURE: 374720 7.635 75.7109 117.778 -86.9339 32.4115 182.438 164.383 -25.3443 278.49 PRESSAVG: 374720 -2.01405 36.3575 -2.04629 -48.9687 -94.1356 121.139 -4.05857 -62.6483 172.269 GPRESSAVG: 374720 -3.029 40.6475 -10.3621 -54.9118 -97.0413 121.466 -0.926793 -64.0433 176.701 TIMING: 374720 CPU: 1134.7, 0.00290313/step Wall: 1134.7, 0.00290313/step, 0.101029 hours remaining, 205.386719 MB of memory in use. ENERGY: 374720 745.3061 2072.8800 1991.7792 126.1848 -206244.9325 18005.2752 119.1284 0.0000 34042.4933 -149141.8856 297.3016 -183184.3788 -149055.3260 298.5424 69.4247 106.1787 556023.0874 25.3733 25.5436 PRESSURE: 374760 16.3164 107.505 45.6631 114.927 -27.5383 -42.7688 94.2945 -42.0742 -85.5119 GPRESSURE: 374760 92.1204 144.061 2.58258 131.321 53.6643 -13.5024 51.8385 -58.4562 -146.482 PRESSAVG: 374760 92.6292 87.1678 74.6952 74.6579 -60.5533 -40.7074 81.7804 -119.082 21.5894 GPRESSAVG: 374760 95.8897 82.6807 76.5622 77.7868 -55.328 -40.0163 76.3825 -122.473 13.7184 TIMING: 374760 CPU: 1134.82, 0.00293528/step Wall: 1134.82, 0.00293528/step, 0.102115 hours remaining, 205.386719 MB of memory in use. ENERGY: 374760 712.9963 2068.2094 1972.2954 122.5551 -206117.6333 17705.8591 122.0883 0.0000 34256.2660 -149157.3638 299.1685 -183413.6297 -149051.9694 298.9556 -32.2446 -0.2323 556582.2814 17.8884 18.0934 PRESSURE: 374800 -158.634 -78.654 -164.293 -4.5996 -107.021 161.211 -164.195 214.35 -321.295 GPRESSURE: 374800 -138.398 -0.412104 -253.873 -24.9215 -62.9962 227.719 -126.808 180.243 -284.01 PRESSAVG: 374800 26.0447 -28.9398 -70.0515 18.6828 -27.5863 -2.84074 -42.9007 23.2388 -41.4064 GPRESSAVG: 374800 22.1956 -22.9695 -62.7526 17.7339 -29.767 -5.37987 -53.4877 35.5713 -36.3328 TIMING: 374800 CPU: 1134.93, 0.00294515/step Wall: 1134.93, 0.00294515/step, 0.102426 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 374800 700.6862 2064.4739 2010.7122 120.2988 -205913.1537 17606.1587 115.2575 0.0000 34089.2173 -149206.3491 297.7096 -183295.5664 -149109.1025 298.0241 -195.6500 -161.8016 557610.7705 -14.3160 -14.6348 PRESSURE: 374840 -232.991 -111.049 -28.4721 -16.2888 -196.944 -171.415 -29.2945 -6.35591 -109.426 GPRESSURE: 374840 -176.98 -35.2229 -11.3545 -1.03995 -155.298 -99.2265 -19.3634 -55.0204 -95.1501 PRESSAVG: 374840 40.7084 -60.9405 -98.5635 21.6224 44.6092 -57.1487 -97.7043 58.3415 -78.1427 GPRESSAVG: 374840 39.7604 -66.7008 -95.3121 23.7875 46.2575 -56.7243 -93.3295 49.3469 -78.1076 TIMING: 374840 CPU: 1135.05, 0.00293526/step Wall: 1135.05, 0.00293526/step, 0.102049 hours remaining, 205.386719 MB of memory in use. ENERGY: 374840 740.3016 2067.7966 1970.7076 103.6321 -205827.1012 17700.0185 123.5855 0.0000 33938.6645 -149182.3948 296.3948 -183121.0593 -149080.9578 298.0569 -179.7870 -142.4760 558187.9731 2.3916 2.6368 PRESSURE: 374880 -241.547 -212.73 -89.7024 -161.711 -385.038 -141.591 -72.1617 -17.7188 16.3513 GPRESSURE: 374880 -222.997 -248.085 -44.8407 -60.8368 -317.344 -98.7069 -87.1197 -50.9288 16.2509 PRESSAVG: 374880 -31.3194 -208.137 25.7499 -120.493 -142.718 -128.565 36.4896 26.9318 99.7934 GPRESSAVG: 374880 -27.6528 -213.455 28.9785 -113.319 -145.106 -123.814 40.2483 27.2573 97.6092 TIMING: 374880 CPU: 1135.17, 0.00290514/step Wall: 1135.17, 0.00290514/step, 0.10097 hours remaining, 205.386719 MB of memory in use. ENERGY: 374880 777.9487 2061.1623 1980.6519 116.4414 -205962.3572 17533.1828 114.7793 0.0000 34222.9352 -149155.2556 298.8774 -183378.1907 -149058.0615 298.3953 -203.4112 -174.6967 557574.8212 -24.7480 -25.0499 PRESSURE: 374920 -83.8991 55.4938 -12.0585 35.0865 -220.963 171.225 -0.00727071 108.262 93.282 GPRESSURE: 374920 -18.1128 26.3927 -5.25258 78.2234 -149.839 168.623 -23.6408 73.6951 53.0588 PRESSAVG: 374920 -14.3103 8.62101 -104.154 20.1865 -151.62 63.276 -89.7172 86.2036 161.855 GPRESSAVG: 374920 -18.3686 12.4579 -116.894 11.4228 -142.534 58.6691 -92.3375 91.6927 157.033 TIMING: 374920 CPU: 1135.28, 0.00293352/step Wall: 1135.28, 0.00293352/step, 0.101924 hours remaining, 205.386719 MB of memory in use. ENERGY: 374920 756.0739 2050.0040 1960.2880 105.5126 -206292.6277 17904.0508 113.2685 0.0000 34197.3443 -149206.0856 298.6539 -183403.4299 -149113.1374 298.6515 -70.5267 -38.2975 557330.0587 -1.3584 -1.2896 PRESSURE: 374960 -78.5579 57.7474 -55.1342 19.7311 -210.943 114.411 -15.5766 43.4586 27.2245 GPRESSURE: 374960 -4.90642 98.3736 12.7868 -20.703 -178.392 91.6682 -30.9383 21.2434 13.8467 PRESSAVG: 374960 -17.0217 47.5628 48.958 6.90797 -145.912 55.4965 86.3276 -21.5237 184.464 GPRESSAVG: 374960 -15.1669 52.2181 53.8125 3.2275 -156.439 49.8495 83.6899 -23.5474 192.887 TIMING: 374960 CPU: 1135.4, 0.00293612/step Wall: 1135.4, 0.00293611/step, 0.101981 hours remaining, 205.386719 MB of memory in use. ENERGY: 374960 747.7260 2107.0614 1995.8837 112.6971 -206334.6993 17795.8321 114.9752 0.0000 34223.1718 -149237.3520 298.8795 -183460.5238 -149137.4341 299.0972 -87.4254 -56.4841 556635.9717 7.1767 7.0937 PRESSURE: 375000 -439.365 222.152 185.539 207.637 -199.116 131.029 134.305 148.462 -218.169 GPRESSURE: 375000 -415.358 162.22 247.778 237.302 -129.492 188.182 96.2262 112.343 -214.249 PRESSAVG: 375000 -163.77 -3.22096 111.479 -30.3622 19.7004 109.836 104.154 99.0429 76.8926 GPRESSAVG: 375000 -157.77 -8.80228 117.581 -22.3933 23.4308 120.276 103.469 102.698 66.317 TIMING: 375000 CPU: 1135.52, 0.00296044/step Wall: 1135.52, 0.00296045/step, 0.102793 hours remaining, 205.386719 MB of memory in use. ENERGY: 375000 785.4031 2081.0706 1968.8898 109.1942 -205773.5748 17530.0788 127.9854 0.0000 33912.5951 -149258.3578 296.1671 -183170.9529 -149162.6272 298.2870 -285.5498 -253.0330 558108.9529 -22.3924 -22.6739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 375000 WRITING COORDINATES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 375040 -53.4586 155.831 238.648 175.345 16.2353 121.382 145.057 53.803 359.398 GPRESSURE: 375040 -14.0775 144.303 248.615 218.952 57.23 193.958 40.8731 -2.10582 369.593 PRESSAVG: 375040 -170.785 112.614 203.32 121.506 -24.9225 51.0562 129.17 40.4001 118.175 GPRESSAVG: 375040 -177.945 129.981 182.251 110.742 -18.4928 42.3761 139.687 36.0219 118.26 TIMING: 375040 CPU: 1135.77, 0.00622737/step Wall: 1135.77, 0.00622737/step, 0.216159 hours remaining, 205.386719 MB of memory in use. ENERGY: 375040 778.6630 2138.6423 1964.8450 109.1538 -206595.1905 18296.3548 127.2449 0.0000 34011.8858 -149168.4009 297.0343 -183180.2867 -149069.4757 296.7889 107.3914 137.5818 557454.1703 -25.8441 -26.0594 PRESSURE: 375080 -181.624 1.92246 70.0073 11.438 142.367 204.546 -9.15786 145.938 -167.67 GPRESSURE: 375080 -161.467 -84.5466 49.2106 27.7774 182.237 180.078 -3.56192 189.235 -124.594 PRESSAVG: 375080 -123.846 49.2134 164.534 62.3586 156.343 167.243 73.6086 92.3821 94.0107 GPRESSAVG: 375080 -119.093 26.5564 176.977 72.8993 148.834 174.365 78.2704 89.2694 96.7864 TIMING: 375080 CPU: 1135.88, 0.00288864/step Wall: 1135.88, 0.00288864/step, 0.100236 hours remaining, 205.386719 MB of memory in use. ENERGY: 375080 783.7248 2078.5814 1946.9706 117.7374 -206306.3485 17859.3816 113.1381 0.0000 34188.3963 -149218.4183 298.5758 -183406.8147 -149122.6266 297.8554 -68.9755 -34.6079 557645.9271 42.1692 42.1757 PRESSURE: 375120 -128.589 61.0048 -15.6388 31.5159 -133.805 6.33477 -91.713 -37.5026 -19.9012 GPRESSURE: 375120 -92.3752 -11.0011 -28.0759 56.5111 -58.6273 6.75249 -93.5214 -40.4379 -34.6224 PRESSAVG: 375120 -87.0845 6.31121 87.5361 -13.3404 90.2087 108.881 1.09413 46.0512 -108.511 GPRESSAVG: 375120 -91.2742 6.68876 88.9202 -12.2237 86.6127 111.887 -12.801 48.2925 -102.614 TIMING: 375120 CPU: 1136, 0.00287545/step Wall: 1136, 0.00287545/step, 0.0997462 hours remaining, 205.386719 MB of memory in use. ENERGY: 375120 756.1479 2044.6717 2008.7144 125.6558 -206353.0014 17807.2284 113.2875 0.0000 34230.6039 -149266.6918 298.9444 -183497.2957 -149162.0634 297.8359 -94.0985 -61.8750 557881.4758 -35.1289 -35.7585 PRESSURE: 375160 -15.9714 132.889 69.1342 85.4229 201.989 4.36334 2.9382 12.3215 -458.978 GPRESSURE: 375160 -13.9775 200.382 20.3559 68.147 254.278 76.7885 -8.20374 -14.442 -403.086 PRESSAVG: 375160 -2.35269 101.568 66.2592 69.7291 134.579 71.1693 -8.2699 60.9017 -115.959 GPRESSAVG: 375160 -6.19442 103.469 66.8765 64.8337 142.732 72.9167 -0.723117 66.3276 -118.342 TIMING: 375160 CPU: 1136.12, 0.00288263/step Wall: 1136.12, 0.00288263/step, 0.0999631 hours remaining, 205.386719 MB of memory in use. ENERGY: 375160 732.8007 2120.7967 1965.6803 119.8224 -206303.2290 17841.5787 114.2429 0.0000 34119.7571 -149288.5503 297.9763 -183408.3073 -149191.1023 298.5467 -90.9867 -54.2617 557682.6977 5.4224 6.0652 PRESSURE: 375200 -81.3749 90.1856 -85.7681 -0.0301751 -44.8741 -65.17 -161.395 -83.5398 -218.871 GPRESSURE: 375200 -26.3955 120.969 4.86332 -75.3268 -30.4927 -68.6943 -163.996 -112.158 -182.911 PRESSAVG: 375200 -5.7588 138.131 -11.4431 64.7122 88.3589 8.92234 -93.3918 10.2909 -151.955 GPRESSAVG: 375200 -0.0495862 131.141 -6.83578 66.2563 85.4284 4.1861 -93.7774 5.06979 -152.846 TIMING: 375200 CPU: 1136.23, 0.00293078/step Wall: 1136.23, 0.00293078/step, 0.1016 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 375200 750.1796 2104.5656 1986.6600 117.6710 -206503.9240 17774.6242 121.6420 0.0000 34386.3097 -149262.2720 300.3042 -183648.5817 -149161.0972 299.3331 -115.0399 -79.9330 556272.3726 -23.1183 -22.4890 PRESSURE: 375240 -135.13 39.7016 -8.23832 12.5425 -114.157 149.169 50.5096 154.81 -60.5711 GPRESSURE: 375240 -158.983 44.8302 -29.2706 -18.056 -3.62704 106.781 76.7041 162.624 -49.362 PRESSAVG: 375240 19.6193 -91.6126 -37.1601 -152.865 57.1575 6.41039 -36.298 -8.51552 13.8468 GPRESSAVG: 375240 20.2867 -78.0654 -41.4005 -160.522 56.0329 6.32366 -34.8245 -12.8148 12.7466 TIMING: 375240 CPU: 1136.35, 0.00291672/step Wall: 1136.35, 0.00291672/step, 0.10108 hours remaining, 205.386719 MB of memory in use. ENERGY: 375240 744.1525 2127.3812 1961.9314 123.6947 -206107.9344 17652.0783 126.5547 0.0000 34181.7139 -149190.4278 298.5174 -183372.1417 -149090.7832 299.1259 -103.2859 -70.6575 557361.1733 30.2078 29.6887 PRESSURE: 375280 -374.264 -5.78429 26.7281 18.528 -56.7528 -81.4576 113.425 -37.8564 10.8869 GPRESSURE: 375280 -304.077 36.2002 27.5551 59.6823 -56.9518 -72.1583 129.687 -102.891 42.1923 PRESSAVG: 375280 -15.6456 88.5159 -30.1689 85.0076 -86.7756 -18.7721 52.1069 11.1183 81.2194 GPRESSAVG: 375280 -19.1756 88.1626 -30.0435 91.4006 -87.2193 -9.38766 51.1086 3.0935 85.4758 TIMING: 375280 CPU: 1136.47, 0.00292435/step Wall: 1136.47, 0.00292435/step, 0.101312 hours remaining, 205.386719 MB of memory in use. ENERGY: 375280 725.0901 2159.2434 1963.7291 120.2136 -206286.8867 17667.8333 125.2754 0.0000 34166.5551 -149358.9469 298.3850 -183525.5020 -149264.4196 298.7691 -140.0432 -106.2789 557158.4056 -7.0672 -6.9731 PRESSURE: 375320 -105.433 -131.078 -26.3436 -50.9645 -434.807 23.0434 -17.5578 87.6217 -342.147 GPRESSURE: 375320 -128.935 -99.2057 -35.1485 -12.2232 -417.092 11.1222 -40.2067 136.989 -233.258 PRESSAVG: 375320 -80.3945 -86.9567 -35.3427 -33.2311 -12.4203 -46.4677 13.1806 11.8028 5.30842 GPRESSAVG: 375320 -78.9907 -83.2345 -37.7773 -44.0066 -11.0439 -53.9791 15.4549 16.7369 1.95882 TIMING: 375320 CPU: 1136.58, 0.00291931/step Wall: 1136.58, 0.00291931/step, 0.101105 hours remaining, 205.386719 MB of memory in use. ENERGY: 375320 720.2107 2112.6480 1959.6789 115.0328 -205881.1004 17475.7272 125.9678 0.0000 34072.6346 -149299.2003 297.5648 -183371.8349 -149206.0618 298.5077 -294.1289 -259.7618 557919.4869 -29.1688 -29.3586 PRESSURE: 375360 -26.8392 -78.4803 140.497 -46.0559 -193.346 28.1826 86.2423 31.0282 -23.172 GPRESSURE: 375360 -12.1568 -167.048 206.07 -51.1469 -148.755 15.3716 30.1065 56.8603 20.9549 PRESSAVG: 375360 115.277 -93.1594 -21.9326 -26.7344 -119.689 34.6731 -47.5399 56.8164 18.0714 GPRESSAVG: 375360 114.585 -98.0428 -17.5148 -15.9894 -119.082 41.0896 -54.8877 65.4457 18.7047 TIMING: 375360 CPU: 1136.7, 0.00293066/step Wall: 1136.7, 0.00293066/step, 0.101466 hours remaining, 205.386719 MB of memory in use. ENERGY: 375360 767.3669 2142.6918 1988.5802 110.8294 -206555.1587 17961.9070 115.9604 0.0000 34255.1291 -149212.6939 299.1586 -183467.8230 -149120.7933 299.2951 -81.1190 -46.6523 556741.4006 4.5531 4.7360 PRESSURE: 375400 234.849 -110.979 71.3554 -101.527 -86.3408 19.7659 -29.1915 25.6289 -237.896 GPRESSURE: 375400 268.32 -113.403 15.5541 -117.866 -31.1603 4.45418 28.7592 40.9164 -232.847 PRESSAVG: 375400 157.954 -80.2859 155.4 -69.1888 -55.7798 104.63 84.0783 104.508 -60.6156 GPRESSAVG: 375400 156.401 -71.4844 161.497 -78.3753 -52.8021 100.645 83.6061 102.246 -63.3897 TIMING: 375400 CPU: 1136.82, 0.0029066/step Wall: 1136.82, 0.0029066/step, 0.100601 hours remaining, 205.386719 MB of memory in use. ENERGY: 375400 717.2251 2078.4014 1976.7371 120.8990 -206133.4346 17777.7124 124.1055 0.0000 34088.5252 -149249.8288 297.7036 -183338.3540 -149141.3916 298.9944 -29.7959 1.4376 557223.4790 13.8529 13.4032 PRESSURE: 375440 26.5412 -129.755 -100.055 -97.2393 32.0601 234.586 -205.081 139.78 -19.5943 GPRESSURE: 375440 44.8433 -90.0993 -125.43 -145.547 49.6451 312.722 -127.424 110.947 32.4463 PRESSAVG: 375440 207.771 -114.485 47.4965 -86.786 -76.9221 26.7283 -68.359 -13.392 -68.7715 GPRESSAVG: 375440 211.502 -119.17 39.0252 -78.7517 -84.0083 21.2616 -68.3207 -9.35315 -65.9725 TIMING: 375440 CPU: 1136.93, 0.00289712/step Wall: 1136.93, 0.00289712/step, 0.10024 hours remaining, 205.386719 MB of memory in use. ENERGY: 375440 757.7325 2087.4527 1990.8595 121.3247 -206112.7953 17798.2151 113.4188 0.0000 34087.9407 -149155.8513 297.6985 -183243.7920 -149060.3640 298.8284 13.0023 42.3115 556773.3773 20.6923 20.5072 PRESSURE: 375480 -67.1515 73.2458 -25.4404 76.6575 -145.96 12.9514 3.79872 -32.6273 110.057 GPRESSURE: 375480 -62.0325 90.5859 -30.2122 106.645 -117.802 17.128 39.8663 -52.3023 158.373 PRESSAVG: 375480 10.0829 26.5621 -3.79303 46.4221 57.9848 74.229 -50.3454 2.37075 -9.82992 GPRESSAVG: 375480 0.852974 16.9844 -1.41856 51.5437 64.8288 75.7526 -42.7087 -8.70556 -6.97274 TIMING: 375480 CPU: 1137.05, 0.00289916/step Wall: 1137.05, 0.00289916/step, 0.100279 hours remaining, 205.386719 MB of memory in use. ENERGY: 375480 743.9090 2123.8949 1984.2497 124.8030 -206268.7310 17910.2299 102.3547 0.0000 34088.1312 -149191.1585 297.7001 -183279.2897 -149097.5359 298.6424 -34.3515 -7.1539 556864.6132 19.4126 19.5697 PRESSURE: 375520 -27.6271 123.339 -304.863 153.458 -35.5768 -16.0737 -142.327 -15.3203 272.053 GPRESSURE: 375520 -26.2675 65.887 -307.03 147.252 36.2675 56.5183 -181.173 0.391103 300.681 PRESSAVG: 375520 11.2715 4.25712 -136.833 20.0996 0.304947 -36.5047 -21.9383 -70.8213 115.909 GPRESSAVG: 375520 20.0511 12.7335 -136.767 16.8119 -7.11772 -36.1877 -23.8573 -64.9622 113.488 TIMING: 375520 CPU: 1137.16, 0.00290903/step Wall: 1137.16, 0.00290903/step, 0.100588 hours remaining, 205.386719 MB of memory in use. ENERGY: 375520 768.9004 2030.5426 2022.4635 132.9482 -206426.7031 17974.5665 101.8998 0.0000 34184.0850 -149211.2972 298.5381 -183395.3822 -149114.3183 298.7276 69.6162 103.5603 556913.4701 42.4952 42.1405 PRESSURE: 375560 63.3875 -32.8771 -200.087 -4.50784 -60.4419 -107.601 -35.0137 -46.1211 -286.596 GPRESSURE: 375560 106.573 -82.1447 -188.074 15.3532 -46.6558 -76.9933 -59.7135 -109.879 -250.767 PRESSAVG: 375560 34.9996 -2.70398 -196.328 21.0583 -58.8052 -4.93463 -22.9639 24.1047 -66.2931 GPRESSAVG: 375560 30.3679 -0.217151 -198.261 14.7693 -52.8302 -7.16964 -33.5325 22.4397 -67.291 TIMING: 375560 CPU: 1137.28, 0.00290693/step Wall: 1137.28, 0.00290693/step, 0.100483 hours remaining, 205.386719 MB of memory in use. ENERGY: 375560 742.3695 2067.1263 2013.4555 139.3832 -206179.3732 17766.4810 113.9876 0.0000 34126.3626 -149210.2075 298.0340 -183336.5700 -149119.8677 298.6071 -94.5501 -63.6165 557900.7872 -30.0329 -29.9178 PRESSURE: 375600 70.0978 43.079 -210.986 49.1699 -123.582 -25.1234 -140.903 -9.41272 -55.9128 GPRESSURE: 375600 26.583 14.2464 -223.738 86.2236 -34.0325 15.7777 -104.614 -9.80715 2.3671 PRESSAVG: 375600 -80.2771 -32.5852 -238.829 -14.0782 100.988 -103.469 -113.542 -48.7672 91.3105 GPRESSAVG: 375600 -76.874 -37.3505 -238.104 0.76958 102.37 -101.794 -102.897 -48.7396 86.9732 TIMING: 375600 CPU: 1137.4, 0.00294539/step Wall: 1137.4, 0.00294539/step, 0.101779 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 375600 702.2620 2074.1440 1985.6410 114.7860 -205994.4933 17782.6754 111.3125 0.0000 34125.6300 -149098.0425 298.0276 -183223.6725 -149002.5837 299.2491 -36.4657 -1.6941 557874.8032 37.3406 37.4897 PRESSURE: 375640 59.5304 36.7618 66.4238 40.6886 -15.9557 62.4173 26.0336 50.7447 -530.576 GPRESSURE: 375640 58.49 50.8026 97.684 114.033 15.3967 -8.77957 -94.847 42.7162 -452.355 PRESSAVG: 375640 -9.80007 -42.5889 33.7667 -27.7258 -29.2886 1.81077 62.4891 -6.48114 -102.084 GPRESSAVG: 375640 -13.0097 -47.4791 29.9927 -39.4303 -35.1661 5.26371 58.6698 -1.47125 -93.2412 TIMING: 375640 CPU: 1137.52, 0.00297923/step Wall: 1137.52, 0.00297923/step, 0.102916 hours remaining, 205.386719 MB of memory in use. ENERGY: 375640 722.8222 2082.9636 1968.1932 132.0147 -206093.9918 17853.6715 111.2771 0.0000 34098.3106 -149124.7390 297.7890 -183223.0496 -149034.7630 299.0583 -162.3336 -126.1562 558963.6307 -47.0574 -47.1390 PRESSURE: 375680 -76.7551 6.30285 -71.116 2.37907 -63.8809 -157.833 -151.227 -149.114 150.707 GPRESSURE: 375680 -31.9194 62.7553 13.8363 -26.1423 -44.0295 -118.673 -118.008 -212.285 180.485 PRESSAVG: 375680 19.8974 86.3658 -56.1117 73.7441 89.1164 -66.8388 -141.571 -63.8297 -112.864 GPRESSAVG: 375680 19.0235 91.1743 -45.3716 75.0281 90.9957 -72.5885 -149.759 -63.7714 -114.909 TIMING: 375680 CPU: 1137.63, 0.00291841/step Wall: 1137.63, 0.00291841/step, 0.100783 hours remaining, 205.386719 MB of memory in use. ENERGY: 375680 723.7978 2135.1211 1989.1218 133.1311 -206203.6262 17828.4398 111.1545 0.0000 34141.3013 -149141.5589 298.1645 -183282.8602 -149041.2155 299.7163 3.3569 34.8452 558807.2460 -1.2835 -1.6298 PRESSURE: 375720 28.8544 61.2654 -136.038 20.1493 86.4277 74.6496 -137.263 -12.2047 172.361 GPRESSURE: 375720 51.0259 20.8603 -167.95 148.42 113.81 183.502 -126.988 28.8686 212.565 PRESSAVG: 375720 -7.87417 31.9733 31.5141 16.6153 5.51506 -81.2032 10.0596 -112.374 22.4931 GPRESSAVG: 375720 -8.23471 24.2882 14.4601 31.3292 7.48172 -80.3126 22.1825 -111.414 19.9219 TIMING: 375720 CPU: 1137.75, 0.00293072/step Wall: 1137.75, 0.00293072/step, 0.101175 hours remaining, 205.386719 MB of memory in use. ENERGY: 375720 736.0598 2093.5057 2007.6209 119.2807 -206499.5809 18078.9533 108.8692 0.0000 34205.8060 -149149.4853 298.7278 -183355.2914 -149053.5522 299.0258 95.8810 125.8004 557097.6515 6.7113 6.3896 PRESSURE: 375760 -441.521 -8.77313 62.3342 -11.9277 51.9171 153.428 90.275 54.2418 -102.106 GPRESSURE: 375760 -364.908 35.4746 99.2123 39.2456 33.6952 188.213 73.9313 46.2816 -50.2953 PRESSAVG: 375760 -106.822 15.3261 5.1217 -12.5009 11.1457 91.3126 17.4578 -29.5149 86.4832 GPRESSAVG: 375760 -105.76 24.3047 12.8186 -25.4823 10.3328 91.7456 13.1081 -29.413 86.3474 TIMING: 375760 CPU: 1137.87, 0.00290263/step Wall: 1137.87, 0.00290263/step, 0.100173 hours remaining, 205.386719 MB of memory in use. ENERGY: 375760 716.4998 2035.3220 2011.5170 125.7103 -206590.7943 17834.0750 113.0156 0.0000 34560.9873 -149193.6674 301.8297 -183754.6547 -149097.0649 299.2510 -163.9033 -127.1693 557236.2694 -3.0644 -3.0265 PRESSURE: 375800 16.2385 -68.4006 273.91 -50.41 -340.226 -49.2258 178.715 -54.0638 -67.8253 GPRESSURE: 375800 49.8817 -103.833 180.699 -33.846 -303.314 -93.7922 272.606 20.547 -21.2096 PRESSAVG: 375800 58.1335 -4.40331 61.6244 1.50783 -65.566 118.493 30.975 76.8747 -58.1924 GPRESSAVG: 375800 64.632 0.144972 62.0409 1.73306 -71.2737 121.07 35.6275 70.9004 -57.7588 TIMING: 375800 CPU: 1137.98, 0.00290732/step Wall: 1137.98, 0.00290732/step, 0.100303 hours remaining, 205.386719 MB of memory in use. ENERGY: 375800 771.3777 2007.7959 2000.4017 105.7401 -206331.9578 17932.4787 116.9469 0.0000 34180.4370 -149216.7798 298.5063 -183397.2168 -149119.9901 299.5899 -130.6041 -91.5475 557755.6691 -21.8749 -21.4668 PRESSURE: 375840 -22.6519 95.674 70.8269 90.8111 -189.242 -68.8408 38.4861 39.0116 96.816 GPRESSURE: 375840 24.5518 165.881 80.483 71.6467 -152.812 -85.3561 59.6425 69.8088 114.358 PRESSAVG: 375840 -0.736876 47.9661 105.026 64.8646 -58.6274 -148.956 36.0155 -82.7977 59.9666 GPRESSAVG: 375840 -4.64153 43.4014 98.9388 63.5826 -59.5845 -155.682 39.3075 -86.7671 62.9819 TIMING: 375840 CPU: 1138.1, 0.00295806/step Wall: 1138.1, 0.00295806/step, 0.10202 hours remaining, 205.386719 MB of memory in use. ENERGY: 375840 735.7284 2063.0337 1978.1058 113.1715 -206574.8835 18121.1150 109.9344 0.0000 34277.7813 -149176.0135 299.3564 -183453.7948 -149073.3248 298.5385 -38.3593 -4.6340 557719.7548 0.2008 -0.4147 PRESSURE: 375880 99.655 14.0314 -115.227 -15.0035 -40.7689 -234.435 -115.313 -74.4534 142.886 GPRESSURE: 375880 157.117 39.6351 -140.757 -20.7579 -29.0653 -177.449 -83.244 -89.9093 165.711 PRESSAVG: 375880 162.238 75.1808 23.6114 57.7977 -203.425 -194.813 16.1406 -58.5423 -13.2873 GPRESSAVG: 375880 163.637 73.1192 26.2156 55.3832 -197.634 -196.212 20.5704 -45.2327 -20.8843 TIMING: 375880 CPU: 1138.22, 0.00291256/step Wall: 1138.22, 0.00291256/step, 0.100419 hours remaining, 205.386719 MB of memory in use. ENERGY: 375880 701.3805 2010.9848 1982.0311 103.4566 -206470.7220 18105.5493 113.2018 0.0000 34377.2488 -149076.8691 300.2251 -183454.1179 -148978.2735 299.2339 67.2572 97.9208 558124.2277 -18.1582 -18.2936 PRESSURE: 375920 -81.7969 3.79631 -91.1787 -21.7582 -76.5811 -21.2934 -38.7443 153.21 155.14 GPRESSURE: 375920 -66.2743 -13.7138 -88.7753 -40.2702 14.878 -40.9061 -43.6536 208.23 164.409 PRESSAVG: 375920 -37.2681 97.9153 -122.106 63.2717 -5.20824 -183.079 -116.713 2.54238 17.7722 GPRESSAVG: 375920 -42.1701 99.0154 -120.899 61.0341 -6.73202 -174.411 -122.236 -0.549748 24.6402 TIMING: 375920 CPU: 1138.33, 0.00288288/step Wall: 1138.33, 0.00288289/step, 0.0993635 hours remaining, 205.386719 MB of memory in use. ENERGY: 375920 744.6014 2070.8530 1980.2514 114.5778 -206099.2170 17848.3253 112.0270 0.0000 34115.6050 -149112.9762 297.9401 -183228.5811 -149017.4850 298.7800 -1.0794 37.6707 558367.5205 -8.2347 -8.0873 PRESSURE: 375960 -246.924 45.3802 -157.748 63.5283 20.1857 -227.021 -43.125 -100.315 122.999 GPRESSURE: 375960 -219.844 73.6978 -201.002 37.0124 73.9374 -230.787 28.7975 -57.7327 133.666 PRESSAVG: 375960 -105.203 53.0298 -79.1312 48.8782 -64.5638 -135.708 25.5631 7.09921 150.801 GPRESSAVG: 375960 -107.57 46.2956 -82.4991 53.24 -62.0842 -136.708 30.062 6.83248 150.007 TIMING: 375960 CPU: 1138.45, 0.00294085/step Wall: 1138.45, 0.00294085/step, 0.101329 hours remaining, 205.386719 MB of memory in use. ENERGY: 375960 733.7227 2065.1060 1976.2356 118.3043 -206304.5584 17846.6808 113.4422 0.0000 34309.4219 -149141.6449 299.6327 -183451.0667 -149046.9828 298.8954 -34.5798 -4.0801 557872.1581 -6.3220 -6.5490 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 376000 WRITING COORDINATES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 376000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 376000 161.65 -74.4279 54.7511 -4.78952 -111.901 -115.214 134.599 -58.8911 152.225 GPRESSURE: 376000 122.939 -54.447 56.062 -70.6018 -43.9736 -103.157 126.109 14.3397 218.109 PRESSAVG: 376000 -105.417 25.5301 -53.9825 70.625 -108.065 -173.79 37.9977 -67.5215 179.243 GPRESSAVG: 376000 -103.269 36.7922 -48.1904 63.8441 -112.254 -178.216 27.3131 -70.9225 181.814 TIMING: 376000 CPU: 1138.59, 0.00349382/step Wall: 1138.59, 0.00349382/step, 0.120343 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 376000 717.0885 2093.0258 1956.7913 121.3077 -206199.7708 17926.5301 110.3563 0.0000 34098.8573 -149175.8138 297.7938 -183274.6711 -149081.2655 298.4496 67.3246 99.0247 557783.1319 -11.4128 -11.2364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 376000 PRESSURE: 376040 -80.9547 -126.424 17.3451 -57.4838 -174.231 88.9678 73.898 75.3594 67.6354 GPRESSURE: 376040 -19.2731 -79.1786 30.5611 -118.768 -153.225 217.131 78.4753 20.2754 78.7713 PRESSAVG: 376040 31.2086 -135.418 -29.114 -62.6588 -52.8937 -59.1924 49.4968 -48.6878 82.0132 GPRESSAVG: 376040 36.9876 -135.03 -22.943 -61.3495 -54.4638 -48.1108 50.2523 -55.6541 77.8277 TIMING: 376040 CPU: 1138.71, 0.00297893/step Wall: 1138.71, 0.00297893/step, 0.102575 hours remaining, 205.386719 MB of memory in use. ENERGY: 376040 723.1693 2046.3306 1971.7656 116.0158 -206029.5186 17786.3009 115.3741 0.0000 34072.7925 -149197.7699 297.5662 -183270.5623 -149102.5341 298.4571 -62.5168 -31.2424 558291.6180 20.1094 20.1171 PRESSURE: 376080 -315.81 -351.947 -155.239 -283.673 -169.446 140.73 -112.74 -20.0344 -122.93 GPRESSURE: 376080 -295.669 -363.4 -115.749 -371.73 -104.675 282.513 -197.956 -105.531 -118.709 PRESSAVG: 376080 -135.133 -126.581 -77.2962 -54.7968 1.06777 85.9784 -20.8952 3.43434 99.3778 GPRESSAVG: 376080 -140.111 -133.667 -90.9983 -50.2028 4.49583 92.6934 -18.9547 0.613024 101.289 TIMING: 376080 CPU: 1138.83, 0.00291947/step Wall: 1138.83, 0.00291947/step, 0.100495 hours remaining, 205.386719 MB of memory in use. ENERGY: 376080 763.2412 2019.3115 2017.8368 98.3504 -205753.3479 17779.7631 114.8183 0.0000 33779.0066 -149181.0199 295.0005 -182960.0265 -149079.2317 297.9174 -202.7285 -173.0177 559513.9453 -11.5625 -11.4418 PRESSURE: 376120 14.264 -13.2365 -5.94084 67.8139 33.8953 -104.723 24.6868 -220.597 0.285879 GPRESSURE: 376120 73.5899 62.6404 -41.4654 74.4179 39.5416 -63.5854 56.7834 -251.149 33.1169 PRESSAVG: 376120 -0.376352 -193.13 8.77524 -111.054 0.63906 87.2471 41.6767 -64.2682 -1.74184 GPRESSAVG: 376120 4.82402 -187.601 5.21716 -113.132 -1.04236 75.1323 42.6807 -50.6019 -4.95912 TIMING: 376120 CPU: 1138.94, 0.00291238/step Wall: 1138.94, 0.00291238/step, 0.100218 hours remaining, 205.386719 MB of memory in use. ENERGY: 376120 746.4071 2068.7442 1971.5668 118.6572 -206466.6952 18090.4134 121.9508 0.0000 34129.9388 -149219.0169 298.0652 -183348.9557 -149127.7834 297.4841 16.1484 48.7494 558796.0889 -0.4930 -0.3925 PRESSURE: 376160 -166.423 -89.5293 -155.928 -21.8968 -204.92 125.296 -35.7903 113.799 -115.007 GPRESSURE: 376160 -165.358 -49.8421 -111.102 -11.1836 -138.574 128.282 -24.4166 9.74806 -83.2422 PRESSAVG: 376160 -3.56522 -86.2245 -145.111 -8.14907 9.5238 24.3262 -63.1505 -23.3597 7.70389 GPRESSAVG: 376160 -0.876542 -80.1803 -142.355 -7.22463 6.83378 21.9112 -61.627 -24.8518 8.14726 TIMING: 376160 CPU: 1139.06, 0.00292768/step Wall: 1139.06, 0.00292768/step, 0.100712 hours remaining, 205.386719 MB of memory in use. ENERGY: 376160 765.5593 2071.3410 1970.8874 127.0820 -206530.1943 17935.3605 116.8181 0.0000 34292.2703 -149250.8756 299.4829 -183543.1460 -149151.8530 298.2543 -162.1169 -129.0579 558421.0396 4.5542 4.7015 PRESSURE: 376200 -243.064 186.968 -189.967 179.374 -387.538 -115.407 -137.403 -95.3438 107.403 GPRESSURE: 376200 -229.739 216.166 -151.264 207.151 -347.12 -195.516 -173.02 -40.0019 162.127 PRESSAVG: 376200 -49.7941 59.0934 -65.6822 82.7083 59.4816 -2.73053 16.5086 -5.13163 -94.4036 GPRESSAVG: 376200 -46.2593 45.0111 -59.9446 88.254 57.6046 -5.0083 13.5419 -1.14868 -95.1872 TIMING: 376200 CPU: 1139.18, 0.0028984/step Wall: 1139.18, 0.0028984/step, 0.0996728 hours remaining, 205.386719 MB of memory in use. ENERGY: 376200 734.1650 2128.8802 1980.5525 124.6899 -206023.8268 17646.0220 113.3280 0.0000 34070.1631 -149226.0260 297.5432 -183296.1891 -149137.0694 299.0238 -174.3997 -138.2439 558401.5134 -28.2387 -27.9473 PRESSURE: 376240 -82.5549 185.251 -61.8848 113.985 -70.5907 -85.062 -36.4571 -35.408 99.846 GPRESSURE: 376240 -37.685 200.835 -131.734 100.287 -0.220478 -72.2323 -23.2043 28.0689 102.741 PRESSAVG: 376240 -25.9005 125.154 -41.8653 84.2986 -112.356 -20.4907 -4.38788 24.9412 37.2482 GPRESSAVG: 376240 -32.5478 138.669 -40.1039 77.2634 -109.477 -18.3431 -11.5656 16.8558 41.3534 TIMING: 376240 CPU: 1139.29, 0.00291838/step Wall: 1139.29, 0.00291838/step, 0.100327 hours remaining, 205.386719 MB of memory in use. ENERGY: 376240 754.7804 2102.3128 1978.1866 111.3458 -206334.6306 17851.5414 116.1895 0.0000 34207.3949 -149212.8791 298.7417 -183420.2741 -149111.5315 298.8230 -17.7665 21.6120 556716.5559 -33.6696 -33.5572 PRESSURE: 376280 6.43746 116.528 34.7894 83.4939 126.67 -8.26962 1.02253 54.02 54.4477 GPRESSURE: 376280 2.28115 117.296 65.0863 58.0143 145.578 -67.225 -5.52945 126.713 132.056 PRESSAVG: 376280 -42.9128 135.797 -41.2479 77.0307 4.59852 -45.8196 -42.1518 6.4055 70.4064 GPRESSAVG: 376280 -45.2172 131.537 -29.6706 78.1376 8.00348 -52.1138 -42.5311 18.7388 68.53 TIMING: 376280 CPU: 1139.41, 0.00294674/step Wall: 1139.41, 0.00294674/step, 0.10127 hours remaining, 205.386719 MB of memory in use. ENERGY: 376280 740.9118 2104.5026 1956.8380 104.5135 -206218.6637 17949.0344 114.4734 0.0000 33988.0431 -149260.3469 296.8260 -183248.3900 -149165.6417 298.2963 62.5182 93.3050 557484.0504 10.6974 10.4388 LDB: ============= START OF LOAD BALANCING ============== 1142.82 LDB: ============== END OF LOAD BALANCING =============== 1142.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1142.82 PRESSURE: 376320 -315.584 -23.4286 101.081 -74.7971 -172.317 97.0528 7.06734 49.0568 218.025 GPRESSURE: 376320 -288.593 2.01644 139.505 -98.6934 -127.414 56.1257 -28.2946 -7.01464 247.666 PRESSAVG: 376320 6.3907 55.9776 2.25748 22.7123 -27.7288 -16.459 -69.1253 4.09117 64.6476 GPRESSAVG: 376320 11.4868 47.4707 -4.79328 23.6403 -31.6028 -12.3505 -72.324 -1.46733 61.0742 TIMING: 376320 CPU: 1139.53, 0.00295986/step Wall: 1139.53, 0.00295986/step, 0.101688 hours remaining, 206.921875 MB of memory in use. ENERGY: 376320 737.2593 2084.4017 1983.8419 108.9431 -206459.7428 17817.2050 109.8978 0.0000 34412.5721 -149205.6219 300.5336 -183618.1940 -149111.9268 298.7420 -89.9584 -56.1136 557049.3243 14.4365 13.6527 PRESSURE: 376360 262.093 59.0208 151.545 -9.70301 -2.47905 281.407 17.8278 181.331 -113.367 GPRESSURE: 376360 257.183 53.3867 177.717 -24.0881 79.25 225.22 0.76056 198.985 -101.645 PRESSAVG: 376360 71.3048 106.816 0.0842255 46.3997 -33.5932 56.146 -119.784 -21.7983 -37.575 GPRESSAVG: 376360 68.2727 117.434 -7.38152 35.2001 -33.6155 61.8028 -109.831 -30.4197 -35.5026 TIMING: 376360 CPU: 1139.65, 0.00292269/step Wall: 1139.65, 0.00292269/step, 0.100378 hours remaining, 207.160156 MB of memory in use. ENERGY: 376360 722.3295 2136.9237 1979.7045 106.6622 -206613.6850 18177.5077 118.4264 0.0000 34111.7753 -149260.3556 297.9066 -183372.1309 -149159.1312 298.5451 48.7489 78.2629 556770.1562 0.0455 -0.2818 LDB: ============= START OF LOAD BALANCING ============== 1143.12 LDB: Largest compute 4820 load 0.028767 is 24.4% of average load 0.117861 LDB: Average compute 0.001720 is 1.5% of average load 0.117861 LDB: TIME 1143.12 LOAD: AVG 0.117861 MAX 0.161556 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.16 MB LDB: TIME 1143.12 LOAD: AVG 0.117861 MAX 0.161556 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: TIME 1143.12 LOAD: AVG 0.117861 MAX 0.161556 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1143.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1143.12 PRESSURE: 376400 -54.8135 87.3919 244.62 38.1594 76.6575 222.495 105.28 70.2313 165.075 GPRESSURE: 376400 47.6487 67.086 257.223 122.548 99.1475 167.408 31.1301 28.6042 131.458 PRESSAVG: 376400 -20.9438 60.6884 169.43 1.83598 -117.463 157.948 33.5076 16.7509 -17.3616 GPRESSAVG: 376400 -18.9089 53.2321 178.762 22.7269 -117.245 149.266 28.746 17.0797 -19.3339 TIMING: 376400 CPU: 1139.77, 0.00316425/step Wall: 1139.77, 0.00316424/step, 0.108639 hours remaining, 207.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 376400 711.3215 2050.7788 1977.1466 113.7676 -206639.4485 17983.9591 114.7251 0.0000 34468.5042 -149219.2454 301.0220 -183687.7497 -149120.1756 297.9900 62.3062 92.7515 556605.3640 -51.9229 -51.8292 PRESSURE: 376440 113.716 70.7904 223.533 20.5024 57.6536 -40.649 183.05 -61.8402 -77.912 GPRESSURE: 376440 164.012 55.7693 325.44 43.7585 95.74 -45.3357 199.527 -41.4262 -49.1083 PRESSAVG: 376440 1.08311 24.2124 126.359 -32.6759 96.1449 85.9144 20.8379 -4.25345 30.2978 GPRESSAVG: 376440 -0.00283489 26.4604 123.306 -41.1201 89.2551 84.2921 28.4503 4.81655 38.5566 TIMING: 376440 CPU: 1139.89, 0.00292699/step Wall: 1139.89, 0.00292699/step, 0.100461 hours remaining, 207.914062 MB of memory in use. ENERGY: 376440 764.4214 2089.5975 1978.9316 121.7523 -206415.4475 17965.7319 106.5372 0.0000 34145.4732 -149243.0024 298.2009 -183388.4756 -149152.5756 298.1337 31.1526 70.2147 556368.6333 42.5086 42.6029 PRESSURE: 376480 -28.1282 142.103 -46.6859 68.7511 -165.579 -19.4917 40.4679 33.8727 -34.0478 GPRESSURE: 376480 1.7421 68.4899 -18.0604 87.8639 -110.946 -118.166 -11.0779 74.8266 -26.8138 PRESSAVG: 376480 -48.9859 3.75676 37.2862 -49.4312 15.9069 50.531 68.9645 69.3982 -18.2855 GPRESSAVG: 376480 -53.4241 5.35357 31.0877 -47.8077 24.0933 62.1454 64.2344 59.8074 -19.5092 TIMING: 376480 CPU: 1140.01, 0.00295547/step Wall: 1140.01, 0.00295547/step, 0.101405 hours remaining, 207.914062 MB of memory in use. ENERGY: 376480 702.5499 2089.9982 1967.7317 113.4278 -206252.7550 17746.3970 111.8313 0.0000 34231.8246 -149288.9944 298.9550 -183520.8190 -149185.5342 298.6581 -75.9183 -45.3392 556783.8581 -17.1215 -16.2800 PRESSURE: 376520 -239.139 60.1284 -32.0664 -12.8762 -115.883 -3.17949 100.802 -32.1361 -10.801 GPRESSURE: 376520 -164.122 -52.3809 -27.0527 19.041 -154.762 84.9159 29.7392 -51.7469 56.5881 PRESSAVG: 376520 75.3916 37.0993 -86.7277 -36.2884 16.8877 -44.6507 40.6828 -15.6662 -31.5692 GPRESSAVG: 376520 73.9621 33.9131 -76.6848 -30.1161 18.3966 -48.9247 36.0301 -22.5029 -31.3901 TIMING: 376520 CPU: 1140.13, 0.00293932/step Wall: 1140.13, 0.00293932/step, 0.100819 hours remaining, 207.914062 MB of memory in use. ENERGY: 376520 715.8976 2047.2396 1971.3804 117.4985 -205919.1459 17619.7737 122.7337 0.0000 34007.5939 -149317.0283 296.9968 -183324.6223 -149217.1153 298.1059 -121.9412 -87.4321 557287.0458 20.2367 20.3229 PRESSURE: 376560 -33.2495 -171.703 -79.264 -188.341 -111.736 88.3487 -55.9663 40.4259 -312.819 GPRESSURE: 376560 32.4844 -201.866 -130.998 -117.227 -81.9051 120.122 -7.04497 18.3207 -318.298 PRESSAVG: 376560 89.9939 27.6382 -60.7055 -23.0822 -92.0884 32.3476 -3.24786 -22.2602 25.8792 GPRESSAVG: 376560 93.6626 31.4269 -67.2469 -28.8518 -89.0218 29.7121 -3.53974 -8.81476 18.0099 TIMING: 376560 CPU: 1140.25, 0.00297815/step Wall: 1140.25, 0.00297815/step, 0.102117 hours remaining, 207.914062 MB of memory in use. ENERGY: 376560 714.5709 2076.8507 1973.1416 111.3415 -206104.4874 17739.9379 128.6436 0.0000 34079.9723 -149280.0288 297.6289 -183360.0011 -149181.3489 296.6445 -152.6015 -122.5730 557123.0845 7.9282 7.5502 PRESSURE: 376600 310.826 -107.37 97.5736 -130.782 206.722 41.228 44.9561 67.6129 166.925 GPRESSURE: 376600 341.335 -38.9545 140.61 -124.066 185.693 24.0168 17.1513 13.0527 256.913 PRESSAVG: 376600 -49.7586 11.2703 -145.059 -5.52749 -9.42344 43.7255 -145.409 30.966 -63.9282 GPRESSAVG: 376600 -46.0531 12.1696 -143.084 -16.6751 -15.4228 35.3316 -144.32 29.8673 -60.8793 TIMING: 376600 CPU: 1140.36, 0.00294639/step Wall: 1140.36, 0.00294639/step, 0.100996 hours remaining, 207.914062 MB of memory in use. ENERGY: 376600 741.0654 2005.7981 1992.9231 124.7874 -206552.0628 18287.1612 123.9642 0.0000 33990.8053 -149285.5582 296.8502 -183276.3635 -149192.3737 297.1658 228.1577 261.3135 555762.1247 -41.0367 -40.7851 PRESSURE: 376640 185.083 77.5012 -7.56427 129.209 28.8907 -113.753 -111.707 -46.4964 86.4125 GPRESSURE: 376640 240.147 92.8019 12.7791 103.213 74.5247 -156.607 -68.8708 -21.7452 82.9204 PRESSAVG: 376640 133.136 -106.44 -67.1069 -93.4363 -36.5871 -20.0632 -169.165 40.9214 41.0014 GPRESSAVG: 376640 127.897 -111.052 -67.4622 -88.6342 -38.3192 -11.8861 -167.349 41.8409 47.9999 TIMING: 376640 CPU: 1140.48, 0.00298037/step Wall: 1140.48, 0.00298037/step, 0.102127 hours remaining, 207.914062 MB of memory in use. ENERGY: 376640 730.1941 1947.0711 1982.4797 108.6988 -206329.0239 18009.5114 125.0434 0.0000 34084.3452 -149341.6802 297.6671 -183426.0254 -149245.1065 297.6949 100.1287 132.5308 556084.4477 45.8500 45.8592 PRESSURE: 376680 -254.143 -36.5173 155.236 101.238 109.04 67.6929 21.7753 122.099 -69.4656 GPRESSURE: 376680 -225.331 -1.05657 232.266 177.256 90.2297 32.5883 54.1965 183.544 17.9782 PRESSAVG: 376680 -128.028 -47.2186 120.047 48.9524 82.447 52.7412 15.9365 103.62 0.731087 GPRESSAVG: 376680 -127.58 -51.9729 123.74 59.7341 82.561 49.8313 11.7948 112.385 -0.334186 TIMING: 376680 CPU: 1140.6, 0.00298021/step Wall: 1140.6, 0.00298021/step, 0.102089 hours remaining, 207.914062 MB of memory in use. ENERGY: 376680 733.3283 2089.0061 1984.6328 116.7763 -206270.7223 17787.6174 121.2814 0.0000 34147.3180 -149290.7619 298.2170 -183438.0799 -149197.0491 297.8103 -71.5231 -39.0409 555780.5513 -14.9499 -15.1178 PRESSURE: 376720 -5.89313 0.691194 63.5696 207.422 -65.1395 73.168 -18.7703 121.325 -71.2674 GPRESSURE: 376720 50.7523 -52.1807 30.6028 218.276 -54.9045 43.2454 19.3835 151.179 -31.7758 PRESSAVG: 376720 78.7877 31.0582 120.273 212.29 -62.3194 101.542 9.34645 149.552 166.321 GPRESSAVG: 376720 80.5195 28.6746 114.493 204.699 -59.5106 103.592 19.9854 145.335 162.985 TIMING: 376720 CPU: 1140.72, 0.00302663/step Wall: 1140.72, 0.00302663/step, 0.103645 hours remaining, 207.914062 MB of memory in use. ENERGY: 376720 700.7220 2081.3314 1973.3564 123.0866 -205933.6846 17505.5359 128.0325 0.0000 34156.4027 -149265.2171 298.2964 -183421.6198 -149168.9179 299.1177 -47.4334 -11.9760 555161.7658 60.9297 61.3313 PRESSURE: 376760 -204.191 57.4368 -74.0165 214.473 -131.055 152.178 -81.4904 201.512 -52.3437 GPRESSURE: 376760 -206.625 -4.72012 -41.7763 206.042 -68.9636 260.439 -50.8849 173.293 -28.2655 PRESSAVG: 376760 96.0355 -57.6465 47.383 140.059 -10.2971 156.098 0.898705 216.298 77.596 GPRESSAVG: 376760 95.2879 -49.5453 45.3761 132.959 -8.53561 160.034 -2.05058 205.447 77.4908 TIMING: 376760 CPU: 1140.84, 0.00297394/step Wall: 1140.84, 0.00297394/step, 0.101808 hours remaining, 207.914062 MB of memory in use. ENERGY: 376760 737.5490 2112.9618 2001.1090 118.3754 -206215.1369 17576.0120 127.3070 0.0000 34196.9562 -149344.8666 298.6505 -183541.8228 -149246.3178 298.7010 -129.1967 -101.2845 554583.2394 54.4448 54.7477 PRESSURE: 376800 269.58 -14.7843 152.28 56.9561 -190.872 129.664 144.056 164.979 -289.782 GPRESSURE: 376800 300.235 -11.025 79.8056 34.1601 -156.279 98.3494 177.292 121.652 -253.041 PRESSAVG: 376800 -78.9715 -39.9445 62.9774 71.0088 -31.3893 122.517 62.2951 166.765 -47.8688 GPRESSAVG: 376800 -75.0392 -34.4278 73.042 77.284 -31.5009 113.02 58.5865 170.894 -51.6267 TIMING: 376800 CPU: 1140.96, 0.00296906/step Wall: 1140.96, 0.00296907/step, 0.101608 hours remaining, 207.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 376800 747.3931 2053.7640 1959.0481 118.9519 -206218.7574 17738.6352 123.6470 0.0000 34222.3142 -149255.0040 298.8720 -183477.3182 -149163.5965 299.1133 -70.3577 -36.3615 555360.5214 -52.7432 -52.7223 PRESSURE: 376840 -87.203 7.80867 -260.791 6.06623 65.5988 124.215 -154.786 221.76 135.856 GPRESSURE: 376840 -58.7319 37.8992 -297.698 -22.4718 60.1494 114.473 -78.8515 267.25 206.209 PRESSAVG: 376840 141.707 165.915 84.7931 193.801 -93.0799 73.2877 133.808 121.79 -68.6236 GPRESSAVG: 376840 139.546 162.037 67.9855 195.729 -93.7773 73.8406 140.99 122.389 -64.8894 TIMING: 376840 CPU: 1141.08, 0.00297685/step Wall: 1141.08, 0.00297685/step, 0.101841 hours remaining, 207.914062 MB of memory in use. ENERGY: 376840 707.7188 2033.1300 1963.1148 106.5863 -206264.8253 17947.8527 113.5517 0.0000 34096.6870 -149296.1839 297.7748 -183392.8709 -149199.7340 298.8913 38.0840 69.2087 555405.5812 -6.6655 -6.3736 PRESSURE: 376880 -184.24 182.911 -66.2713 175.035 -182.687 -126.96 95.8805 43.9175 -214.559 GPRESSURE: 376880 -139.345 163.598 -95.8484 196.436 -119.53 -184.552 94.303 65.478 -224.764 PRESSAVG: 376880 37.0112 -30.7839 -96.3846 -33.3096 109.556 2.71246 30.7254 153.695 -64.1133 GPRESSAVG: 376880 36.8362 -37.0935 -92.7502 -38.7858 104.787 3.28362 25.6484 160.179 -58.3004 TIMING: 376880 CPU: 1141.2, 0.00291461/step Wall: 1141.2, 0.00291461/step, 0.0996797 hours remaining, 207.914062 MB of memory in use. ENERGY: 376880 729.4576 1991.5001 1948.4874 109.9977 -205848.8885 17553.7539 113.9262 0.0000 34171.5155 -149230.2501 298.4283 -183401.7656 -149132.6792 297.7483 -193.8288 -161.2127 556602.1814 27.4845 27.7741 PRESSURE: 376920 45.0479 37.926 -384.522 11.8304 11.4216 4.47528 -275.114 63.8802 -152.03 GPRESSURE: 376920 132.605 -58.5154 -422.74 1.91986 -2.70701 -74.9663 -185.67 119.578 -128.582 PRESSAVG: 376920 -9.18801 93.3825 -246.268 74.9549 24.3228 -136.529 -94.9663 -12.1796 -82.4499 GPRESSAVG: 376920 -11.1608 94.4422 -246.753 82.0819 32.6604 -117.184 -88.9013 -22.4772 -88.769 TIMING: 376920 CPU: 1141.31, 0.00292268/step Wall: 1141.31, 0.00292268/step, 0.0999233 hours remaining, 207.914062 MB of memory in use. ENERGY: 376920 721.4826 2056.7688 1955.0098 110.8210 -206201.1018 17775.1192 110.8446 0.0000 34190.1577 -149280.8981 298.5912 -183471.0558 -149188.6214 299.0287 -31.8534 0.4386 556093.1167 -22.4384 -22.4231 PRESSURE: 376960 25.324 -44.7906 -89.61 -107.481 -124.157 100.731 -36.4394 95.5603 -170.478 GPRESSURE: 376960 72.2095 -82.7123 -82.7112 -20.1901 -100.109 59.4981 11.9224 62.5125 -136.72 PRESSAVG: 376960 28.4801 55.6168 -121 5.17531 38.4443 30.4488 -21.914 54.2007 -10.4906 GPRESSAVG: 376960 29.2484 52.5522 -122.083 0.319244 40.2813 11.8738 -17.04 63.0748 -11.9268 TIMING: 376960 CPU: 1141.43, 0.00295802/step Wall: 1141.43, 0.00295802/step, 0.101099 hours remaining, 207.914062 MB of memory in use. ENERGY: 376960 731.9532 2102.9406 1969.6735 107.2150 -206246.3523 17778.2639 114.1959 0.0000 34219.7087 -149222.4016 298.8492 -183442.1103 -149122.3102 298.5088 -89.7702 -54.8731 555776.0219 18.8113 19.2010 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 377000 WRITING COORDINATES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 377000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 377000 -172.11 -9.06999 228.328 14.0009 -1.46597 76.9981 184.881 61.2056 -234.155 GPRESSURE: 377000 -115.673 -16.6778 271.19 90.7291 -22.9168 98.7517 129.783 65.1116 -187.666 PRESSAVG: 377000 165.11 46.009 -25.2224 25.1768 -51.2622 27.4135 -23.0814 29.845 -87.6004 GPRESSAVG: 377000 167.099 50.4767 -15.7105 30.2192 -54.5047 39.4067 -32.6871 18.5028 -88.344 TIMING: 377000 CPU: 1141.6, 0.00412305/step Wall: 1141.6, 0.00412305/step, 0.140871 hours remaining, 207.914062 MB of memory in use. ENERGY: 377000 734.4271 2043.7616 1958.6653 110.2958 -205967.1971 17716.9763 115.5236 0.0000 34141.4819 -149146.0655 298.1661 -183287.5474 -149050.2002 298.3140 -135.9103 -108.7521 556967.5261 8.7493 8.0834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 377000 PRESSURE: 377040 224.204 -77.0771 274.66 -25.6011 -155.457 272.248 146.314 249.297 -42.7818 GPRESSURE: 377040 244.947 -185.791 262.459 31.572 -138.712 237.658 82.989 207.95 19.8614 PRESSAVG: 377040 7.69367 41.3028 274.206 86.7832 44.4059 113.868 168.994 82.4349 56.3182 GPRESSAVG: 377040 5.18108 36.3335 271.764 94.7203 40.1044 112.903 171.814 79.729 63.9805 TIMING: 377040 CPU: 1141.72, 0.00310133/step Wall: 1141.72, 0.00310133/step, 0.105928 hours remaining, 207.914062 MB of memory in use. ENERGY: 377040 711.0534 2031.4762 1980.6760 111.0371 -206140.3035 17898.1264 114.5602 0.0000 34149.6088 -149143.7653 298.2370 -183293.3741 -149048.8543 299.1493 8.6549 42.0322 557307.3115 36.1393 36.4220 PRESSURE: 377080 -14.7211 130.129 -224.361 199.812 -273.52 202.631 -225.97 114.021 287.781 GPRESSURE: 377080 -11.584 132.792 -281.348 282.589 -230.739 223.498 -106.927 142.309 341.334 PRESSAVG: 377080 39.9982 -13.273 12.746 34.4503 -176.345 218.241 -56.7834 159.139 107.817 GPRESSAVG: 377080 38.9843 -5.83347 9.25299 22.3767 -175.559 215.552 -50.3887 160.599 107.82 TIMING: 377080 CPU: 1141.84, 0.00295027/step Wall: 1141.84, 0.00295027/step, 0.100735 hours remaining, 207.914062 MB of memory in use. ENERGY: 377080 738.2186 2023.4941 1991.1932 121.3075 -206204.0766 17807.9082 122.8634 0.0000 34315.4925 -149083.5992 299.6857 -183399.0917 -148986.6470 298.5886 -0.1536 33.0038 556808.3102 -9.5097 -9.5851 PRESSURE: 377120 -435.258 -154.055 -75.7187 -23.0299 -170.859 219.789 -24.3277 165.165 437.189 GPRESSURE: 377120 -337.097 -192.883 -35.3721 57.1413 -148.248 211.634 -57.1105 165.721 414.759 PRESSAVG: 377120 -163.469 -3.01277 -87.454 107.507 -68.621 169.844 -46.3289 89.4221 238.07 GPRESSAVG: 377120 -160.493 -1.62577 -86.2636 113.109 -70.1604 169.97 -50.6515 92.7573 237.271 TIMING: 377120 CPU: 1141.96, 0.00291863/step Wall: 1141.96, 0.00291863/step, 0.0996226 hours remaining, 207.914062 MB of memory in use. ENERGY: 377120 755.1994 2050.5526 1966.1207 115.9801 -206301.3007 17901.5553 127.2779 0.0000 34248.0869 -149136.5278 299.0971 -183384.6147 -149043.4824 299.4069 -56.3095 -23.5287 556995.0331 1.9933 2.2061 PRESSURE: 377160 -154.294 -138.508 -143.531 -57.861 -257.473 -28.3868 -101.488 22.6813 -102.652 GPRESSURE: 377160 -130.938 -206.874 -138.165 -59.1502 -272.34 -87.1182 -111.504 82.0059 -11.1498 PRESSAVG: 377160 -126.417 -129.542 -39.1261 -19.1614 -28.6469 114.169 2.29663 119.619 131.552 GPRESSAVG: 377160 -124.863 -124.679 -47.1773 -18.9259 -24.855 113.705 8.60913 118.499 125.538 TIMING: 377160 CPU: 1142.07, 0.00290686/step Wall: 1142.07, 0.00290686/step, 0.0991885 hours remaining, 207.914062 MB of memory in use. ENERGY: 377160 740.0463 2038.0927 1956.8537 109.9815 -205768.7171 17477.9690 115.9225 0.0000 34216.7444 -149113.1070 298.8233 -183329.8513 -149012.3550 299.2930 -171.4730 -138.1426 557366.3262 -7.8370 -8.0599 PRESSURE: 377200 10.1587 18.7928 5.90709 52.7653 -198.816 242.833 35.7786 218.721 2.23204 GPRESSURE: 377200 47.4626 52.1048 -60.2262 56.3875 -186.483 235.467 89.9876 225.203 42.2365 PRESSAVG: 377200 -43.2202 57.2693 -6.78954 106.789 -117.254 104.756 34.0591 119.281 98.3325 GPRESSAVG: 377200 -45.6927 50.406 -6.19274 109.359 -120 103.536 24.9542 126.197 103.8 TIMING: 377200 CPU: 1142.19, 0.00291626/step Wall: 1142.19, 0.00291626/step, 0.0994768 hours remaining, 207.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 377200 746.2505 2079.3000 1985.9337 118.1104 -205888.0422 17600.4663 112.8120 0.0000 34231.6012 -149013.5681 298.9531 -183245.1693 -148923.8243 299.1906 -62.1416 -32.2612 556842.4607 -20.7140 -20.6308 PRESSURE: 377240 9.04942 98.1694 -54.9671 118.308 -209.174 176.028 -4.7305 147.973 91.2388 GPRESSURE: 377240 63.5111 110.318 -52.3891 179.269 -201.838 118.629 26.1095 163.391 129.55 PRESSAVG: 377240 -69.2941 41.8866 -18.568 67.3183 19.2384 207.452 16.4455 167.08 61.9933 GPRESSAVG: 377240 -70.3118 44.8216 -18.5334 65.8599 22.3654 216.693 21.9738 149.163 60.3008 TIMING: 377240 CPU: 1142.3, 0.00288416/step Wall: 1142.3, 0.00288415/step, 0.0983497 hours remaining, 207.914062 MB of memory in use. ENERGY: 377240 722.5718 2033.6750 1943.5834 109.1856 -205902.2050 17840.7525 112.4078 0.0000 34071.2772 -149068.7516 297.5529 -183140.0289 -148969.9654 299.5384 -36.2954 -2.9256 557934.5510 3.9792 4.1181 PRESSURE: 377280 63.1607 -33.4826 -89.848 -18.75 114.153 42.58 6.65363 12.4224 -247.074 GPRESSURE: 377280 57.9731 -111.584 -128.911 84.4976 73.0475 109.366 -4.05366 -19.8692 -99.9833 PRESSAVG: 377280 106.728 -2.89848 -43.2512 15.7011 -33.0655 15.4047 28.9429 -17.464 -125.664 GPRESSAVG: 377280 103.016 -7.03109 -33.0228 9.35931 -32.8962 5.95974 20.0965 -2.87176 -122.259 TIMING: 377280 CPU: 1142.42, 0.00291264/step Wall: 1142.42, 0.00291264/step, 0.0992888 hours remaining, 207.914062 MB of memory in use. ENERGY: 377280 733.6599 2005.0970 2004.9100 108.6121 -206341.4085 18013.2829 130.1011 0.0000 34305.6176 -149040.1278 299.5995 -183345.7454 -148939.7184 299.1165 -23.2532 10.3458 557099.4427 -17.3339 -17.3795 PRESSURE: 377320 202.736 -140.604 -160.427 -78.9075 189.043 217.823 -94.3668 218.883 225.315 GPRESSURE: 377320 227.718 -122.63 -129.496 36.7721 230.659 191.99 -114.272 226.79 255.979 PRESSAVG: 377320 -14.805 -44.2645 -84.5979 -9.74936 36.4344 143.087 2.71144 110.911 -54.1783 GPRESSAVG: 377320 -7.65883 -48.9029 -89.2308 -4.16702 34.5445 136.21 4.11394 107.205 -59.7462 TIMING: 377320 CPU: 1142.54, 0.00292078/step Wall: 1142.54, 0.00292078/step, 0.0995335 hours remaining, 207.914062 MB of memory in use. ENERGY: 377320 696.8054 2058.9866 1993.1610 107.8028 -206503.0750 18035.8266 127.2422 0.0000 34440.6362 -149042.6143 300.7786 -183483.2505 -148943.5505 299.0056 205.6980 238.1187 556507.6706 -10.8496 -10.9535 PRESSURE: 377360 -92.0262 -38.2134 -51.4115 51.4171 88.6068 184.781 -49.4721 180.826 163.402 GPRESSURE: 377360 -63.9674 -18.8615 -84.7923 82.5563 119.013 88.443 -174.617 191.548 191.284 PRESSAVG: 377360 89.4903 -61.5249 -77.558 19.2728 149.865 156.116 -43.8035 174.214 2.29146 GPRESSAVG: 377360 84.3187 -57.0509 -82.3589 14.3778 148.078 164.881 -45.4887 177.883 7.91476 TIMING: 377360 CPU: 1142.65, 0.00293559/step Wall: 1142.65, 0.00293559/step, 0.100006 hours remaining, 207.914062 MB of memory in use. ENERGY: 377360 759.0329 2069.4407 1971.8935 120.8036 -206432.7643 18001.3781 115.2014 0.0000 34341.3712 -149053.6428 299.9117 -183395.0140 -148963.1673 300.4577 53.3276 82.1099 556413.4534 80.5489 80.1040 PRESSURE: 377400 -177.326 -103.934 -7.75981 42.2435 23.9958 55.6008 -76.689 -56.2737 48.9264 GPRESSURE: 377400 -127.026 -182.851 -27.283 99.2364 49.1332 21.0424 -47.1094 -81.0286 76.4225 PRESSAVG: 377400 -88.1284 -104.591 4.93019 16.06 51.1483 54.6825 -21.8893 -1.70249 121.214 GPRESSAVG: 377400 -80.2754 -106.724 12.3636 18.5232 51.7471 42.9768 -26.9932 2.53765 113.912 TIMING: 377400 CPU: 1142.77, 0.00290271/step Wall: 1142.77, 0.00290271/step, 0.0988534 hours remaining, 207.914062 MB of memory in use. ENERGY: 377400 711.4616 2052.1291 2012.8149 106.5803 -206183.6465 17696.9532 114.0727 0.0000 34499.9521 -148989.6826 301.2967 -183489.6347 -148894.2558 299.2120 -34.8014 -0.4902 556450.9811 28.0780 28.4612 PRESSURE: 377440 85.5259 -50.6887 41.387 22.7422 117.103 211.643 -5.66772 73.8054 -54.4411 GPRESSURE: 377440 109.795 -91.3427 40.0536 -57.3697 144.947 276.229 -81.0571 36.165 -13.1837 PRESSAVG: 377440 11.6924 5.15357 14.1361 112.228 -76.9453 142.616 -57.5346 -5.48764 -39.9457 GPRESSAVG: 377440 9.21467 2.71395 9.78894 105.156 -73.4631 150.913 -46.3991 -10.212 -40.5265 TIMING: 377440 CPU: 1142.89, 0.00291427/step Wall: 1142.89, 0.00291427/step, 0.0992148 hours remaining, 207.914062 MB of memory in use. ENERGY: 377440 703.8982 2051.3099 1989.8769 106.4348 -205978.7132 17929.1561 121.2214 0.0000 34054.2265 -149022.5896 297.4040 -183076.8161 -148929.5430 299.4580 49.3958 80.5195 556876.2148 -35.0662 -34.9250 PRESSURE: 377480 76.3687 7.13497 83.6771 6.3313 276.115 -72.0649 83.6062 -71.7215 49.2003 GPRESSURE: 377480 116.902 58.4712 40.7861 -6.68716 327.066 -100.901 109.008 13.338 53.4266 PRESSAVG: 377480 55.5171 -1.47903 60.6851 33.192 70.748 50.1095 46.643 -22.8993 -81.4368 GPRESSAVG: 377480 53.1485 11.1749 64.2818 34.6098 72.1555 61.1357 35.4848 -34.3683 -79.5947 TIMING: 377480 CPU: 1143, 0.002901/step Wall: 1143, 0.002901/step, 0.0987307 hours remaining, 207.914062 MB of memory in use. ENERGY: 377480 760.8278 2037.4700 1991.8724 98.3079 -206351.2156 18103.6901 111.1768 0.0000 34175.9298 -149071.9408 298.4669 -183247.8706 -148980.0430 298.7092 133.8945 165.7980 556643.8084 14.9428 15.2364 PRESSURE: 377520 205.247 89.0876 -171.639 107.147 40.7515 -194.798 -143.427 -15.1493 -244.789 GPRESSURE: 377520 197.062 111.442 -139.805 -4.75825 43.3666 -239.673 -176.949 21.8015 -147.492 PRESSAVG: 377520 64.3412 28.5528 -6.12408 33.6169 66.6555 -12.8881 5.57274 86.1743 -128.839 GPRESSAVG: 377520 67.1163 24.0273 -6.77646 35.1552 63.4669 -21.5228 14.0084 87.9346 -129.31 TIMING: 377520 CPU: 1143.12, 0.00291212/step Wall: 1143.12, 0.00291212/step, 0.0990769 hours remaining, 207.914062 MB of memory in use. ENERGY: 377520 711.6714 2028.0046 1998.2985 117.0971 -206007.3849 17772.0946 106.6519 0.0000 34376.6648 -148896.9021 300.2200 -183273.5668 -148804.6753 299.4266 0.4031 30.9789 557149.7334 0.7194 0.4246 PRESSURE: 377560 184.413 25.1481 -87.813 -0.492768 155.424 25.2581 -111.659 194.987 256.784 GPRESSURE: 377560 269.32 71.4275 -84.0619 -2.21821 170.702 -29.9833 0.904931 201.058 253.078 PRESSAVG: 377560 118.133 119.165 1.49156 117.447 1.28071 -38.5637 -1.89294 146.066 -200.153 GPRESSAVG: 377560 113.788 115.044 12.6918 115.058 6.4671 -45.864 -5.17729 153.775 -200.379 TIMING: 377560 CPU: 1143.24, 0.00290637/step Wall: 1143.24, 0.00290637/step, 0.0988487 hours remaining, 207.914062 MB of memory in use. ENERGY: 377560 716.2146 2063.7523 1982.6073 112.0486 -206337.7855 18322.3526 110.5807 0.0000 34167.2737 -148862.9556 298.3913 -183030.2293 -148779.5241 299.0458 198.8738 231.0334 556863.1894 -26.9132 -26.7080 PRESSURE: 377600 112.45 -76.0943 65.8053 -80.7191 -169.528 -125.668 109.536 -19.3864 -48.177 GPRESSURE: 377600 198.028 -49.0675 -82.9393 -73.781 -116.764 -191.755 164.515 -22.5197 -84.7308 PRESSAVG: 377600 184.613 9.78413 0.690607 -5.17827 28.7357 -28.4974 20.2321 107.624 -147.567 GPRESSAVG: 377600 184.89 5.71864 -9.50956 6.44305 29.3523 -20.7784 21.7447 109.588 -147.601 TIMING: 377600 CPU: 1143.35, 0.00286405/step Wall: 1143.35, 0.00286404/step, 0.0973775 hours remaining, 207.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 377600 706.0099 2072.6998 1994.3898 120.1087 -205917.5743 17773.9682 115.8612 0.0000 34269.8983 -148864.6385 299.2875 -183134.5368 -148766.0627 299.0909 -35.0849 -1.1556 556631.9765 21.9273 22.2136 PRESSURE: 377640 -116.078 -24.0533 -65.6574 40.3529 -248.806 122.008 -87.5567 90.1145 36.1986 GPRESSURE: 377640 -71.9995 3.44913 -105.281 10.3821 -223.613 85.2062 -43.912 132.691 69.365 PRESSAVG: 377640 60.1261 -22.1483 35.0757 0.865036 -121.333 -29.1134 50.8221 6.44737 -13.3408 GPRESSAVG: 377640 57.7101 -23.571 31.6654 -5.09893 -123.485 -21.0227 42.5962 -3.91437 -7.69205 TIMING: 377640 CPU: 1143.47, 0.00290512/step Wall: 1143.47, 0.00290512/step, 0.0987417 hours remaining, 207.914062 MB of memory in use. ENERGY: 377640 714.3791 2069.5987 1980.0079 115.8175 -206139.3418 17757.9934 115.8170 0.0000 34490.3171 -148895.4111 301.2125 -183385.7283 -148800.6678 300.0948 -109.5618 -75.4157 555662.8155 -24.8494 -24.4891 PRESSURE: 377680 -129.539 -74.0443 -195.625 -1.15614 -107.138 158.549 -265.024 20.0882 -15.8402 GPRESSURE: 377680 -71.1785 -80.457 -233.354 20.2777 -85.1843 197.919 -263.906 -74.8206 6.11869 PRESSAVG: 377680 -49.7585 -37.184 11.6946 35.5823 -39.1265 170.53 -48.7121 61.8398 44.7986 GPRESSAVG: 377680 -46.9954 -30.0339 19.0995 30.6891 -37.6513 161.57 -47.5806 72.2107 41.4993 TIMING: 377680 CPU: 1143.58, 0.00289424/step Wall: 1143.58, 0.00289424/step, 0.0983399 hours remaining, 207.914062 MB of memory in use. ENERGY: 377680 675.5214 2106.9378 1985.2120 113.9817 -205618.9386 17453.2478 113.0326 0.0000 34286.9507 -148884.0546 299.4365 -183171.0053 -148794.2842 300.6797 -84.1723 -50.0814 556228.0013 -14.6955 -14.3825 PRESSURE: 377720 -40.6849 -28.6192 78.3361 20.2555 11.1352 69.9472 -72.2036 -99.37 -63.6231 GPRESSURE: 377720 9.80168 -12.7751 169.991 65.6528 37.4265 64.8412 -52.6262 -52.5591 -47.5891 PRESSAVG: 377720 -12.6502 -56.7393 55.9798 16.9949 -1.77472 77.6263 -45.4977 -65.2871 -1.82147 GPRESSAVG: 377720 -15.0533 -58.879 52.7605 17.9695 -3.8148 72.6902 -41.8444 -59.2686 3.29891 TIMING: 377720 CPU: 1143.7, 0.00289298/step Wall: 1143.7, 0.00289299/step, 0.0982651 hours remaining, 207.914062 MB of memory in use. ENERGY: 377720 740.4115 2091.1176 1978.5109 120.8978 -206051.2508 17700.4654 113.5858 0.0000 34457.9769 -148848.2849 300.9301 -183306.2618 -148747.1326 299.6695 -31.0576 -0.1203 556770.4816 -5.4155 -5.1897 PRESSURE: 377760 28.9072 -111.273 282.727 -78.1147 -534.451 -23.6239 177.341 -165.005 -105.341 GPRESSURE: 377760 80.7857 -170.74 348.391 -78.2456 -506.335 -88.7023 127.548 -194.767 -89.8671 PRESSAVG: 377760 112.396 -120.412 165.665 -94.2223 -35.6817 -66.2748 25.4428 -222.392 -101.149 GPRESSAVG: 377760 120.503 -111.837 163.412 -91.1469 -42.7017 -60.1625 25.9736 -236.275 -102.644 TIMING: 377760 CPU: 1143.82, 0.00293009/step Wall: 1143.82, 0.00293008/step, 0.0994927 hours remaining, 207.914062 MB of memory in use. ENERGY: 377760 714.6985 2036.0211 1967.4773 124.9408 -205572.9984 17482.4425 120.4430 0.0000 34254.7434 -148872.2318 299.1552 -183126.9752 -148775.6496 299.3355 -203.6283 -171.8054 557510.0097 -8.1451 -8.2809 PRESSURE: 377800 -130.502 -6.03708 81.4579 0.429514 196.021 159.608 0.697189 42.9002 120.251 GPRESSURE: 377800 -76.3752 27.5888 122.655 -63.7593 196.461 192.252 -5.90589 95.7233 166.253 PRESSAVG: 377800 -139.282 -76.6959 146.847 -40.2793 103.549 82.6577 53.7006 -58.6015 138.858 GPRESSAVG: 377800 -145.835 -79.6112 142.587 -41.2147 111.504 85.9001 59.8007 -55.4802 138.457 TIMING: 377800 CPU: 1143.93, 0.00292172/step Wall: 1143.93, 0.00292172/step, 0.0991761 hours remaining, 207.914062 MB of memory in use. ENERGY: 377800 734.3823 2037.9695 1997.1607 122.1090 -206071.1925 17703.3588 116.4374 0.0000 34490.3359 -148869.4388 301.2127 -183359.7748 -148776.3895 300.0706 61.9235 95.4463 555349.0284 34.3749 34.7086 PRESSURE: 377840 -58.1188 -27.949 88.9467 -70.2767 98.9902 64.733 54.8597 28.0159 21.6109 GPRESSURE: 377840 -67.5792 -11.1316 72.8998 -1.1483 118.469 107.681 81.8781 -17.2684 105.882 PRESSAVG: 377840 85.9338 -161.413 125.893 -193.515 94.2993 53.9913 64.0532 -23.4084 -106.081 GPRESSAVG: 377840 90.073 -171 139.674 -192.559 91.6761 53.2135 55.6166 -26.8145 -107.838 TIMING: 377840 CPU: 1144.05, 0.00294231/step Wall: 1144.05, 0.00294231/step, 0.0998423 hours remaining, 207.914062 MB of memory in use. ENERGY: 377840 758.9090 2103.4215 1981.0879 103.1730 -206077.5018 17737.6948 118.0442 0.0000 34464.5818 -148810.5896 300.9878 -183275.1714 -148710.2350 300.6267 20.8274 52.2571 555644.7792 24.7173 24.6369 PRESSURE: 377880 93.5144 -72.0223 88.7683 -161.966 156.91 -146.648 6.2746 -97.387 -90.1159 GPRESSURE: 377880 49.2177 -97.9435 38.762 -203.258 234.478 -80.8528 69.1974 -47.8715 -22.8569 PRESSAVG: 377880 -126.391 -52.2374 78.1959 -116.533 -23.2713 8.10101 35.9669 9.03296 91.7803 GPRESSAVG: 377880 -128.825 -43.9284 73.573 -114.659 -21.703 11.3074 48.6208 9.90772 92.8129 TIMING: 377880 CPU: 1144.17, 0.00298637/step Wall: 1144.17, 0.00298637/step, 0.101304 hours remaining, 207.914062 MB of memory in use. ENERGY: 377880 709.4916 2076.6103 1976.9848 105.9737 -206165.2495 17935.6242 121.3776 0.0000 34374.3329 -148864.8544 300.1996 -183239.1872 -148763.8374 300.0659 53.4362 86.9464 554984.1535 -19.2939 -19.2383 PRESSURE: 377920 -5.20752 -126.652 218.25 -167.864 -192.404 41.0729 139.625 193.895 157.639 GPRESSURE: 377920 25.0636 -171.896 260.788 -88.6445 -167.782 44.6184 77.1039 248.76 201.233 PRESSAVG: 377920 -39.5345 -30.8697 129.798 -108.431 -20.3331 47.7619 28.6857 155.918 -55.9227 GPRESSAVG: 377920 -45.8762 -29.6024 119.051 -116.563 -15.9199 40.1045 26.7765 153.547 -54.2477 TIMING: 377920 CPU: 1144.29, 0.00293169/step Wall: 1144.29, 0.00293169/step, 0.0994167 hours remaining, 207.914062 MB of memory in use. ENERGY: 377920 734.6795 2059.3259 1977.4491 122.5290 -205775.2606 17684.1508 119.8435 0.0000 34283.2804 -148794.0023 299.4044 -183077.2827 -148692.9878 298.8579 -13.3243 19.5049 554663.0523 -38.5968 -38.6813 PRESSURE: 377960 -72.8302 -42.2619 -46.5394 -50.3646 -12.9199 133.864 -17.9957 278.394 97.9011 GPRESSURE: 377960 -52.7868 -31.286 -51.5164 -102.847 38.4141 188.539 23.5926 260.68 125.109 PRESSAVG: 377960 -124.706 -74.5522 50.9202 -92.4389 -49.726 -14.8444 24.4342 151.377 189.396 GPRESSAVG: 377960 -124.602 -83.8576 61.1883 -83.253 -50.2725 -14.7815 23.078 150.092 188.927 TIMING: 377960 CPU: 1144.4, 0.00292064/step Wall: 1144.4, 0.00292064/step, 0.0990098 hours remaining, 207.914062 MB of memory in use. ENERGY: 377960 730.3266 2084.1701 1980.6342 121.2550 -205850.8746 17698.8106 114.3349 0.0000 34302.7587 -148818.5844 299.5745 -183121.3431 -148722.9167 300.2625 4.0503 36.9122 554943.4958 4.9882 4.6841 PRESSURE: 378000 -85.2407 -135.79 -169.211 -166.161 214.023 21.8739 -132.473 164.663 288.345 GPRESSURE: 378000 -42.5045 -113.482 -234.741 -156.94 270.943 63.6371 -103.57 143.724 277.938 PRESSAVG: 378000 -31.9286 -135.687 -187.805 -161.045 105.797 137.874 -138.541 266.617 58.6604 GPRESSAVG: 378000 -26.4521 -124.032 -195.545 -155.552 103.301 135.513 -132.001 273.111 56.0227 TIMING: 378000 CPU: 1144.52, 0.00296317/step Wall: 1144.52, 0.00296316/step, 0.100418 hours remaining, 207.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 378000 719.1935 2108.7622 1982.4738 113.2284 -206376.0370 18096.4426 113.1324 0.0000 34438.4457 -148804.3584 300.7595 -183242.8042 -148699.1415 301.2502 139.0425 168.7921 554878.8739 44.1762 44.2905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 378000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 378000 WRITING COORDINATES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 378000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 378040 -279.944 1.88941 -196.545 14.2616 92.956 98.6975 -145.365 171.97 189.994 GPRESSURE: 378040 -183.517 6.27693 -158.085 26.2201 87.5341 -7.47627 -169.793 163.084 192.194 PRESSAVG: 378040 40.5331 -3.17051 -78.946 -3.2931 18.3172 -18.1031 -28.7236 96.2381 -39.8268 GPRESSAVG: 378040 44.228 -10.6287 -71.5831 -15.6022 17.9744 -17.9407 -39.3542 95.1342 -43.2799 TIMING: 378040 CPU: 1144.77, 0.00620037/step Wall: 1144.77, 0.00620037/step, 0.210055 hours remaining, 208.039062 MB of memory in use. ENERGY: 378040 740.2725 2113.8164 1972.1114 133.4247 -205940.7306 17811.8657 115.8711 0.0000 34345.8393 -148707.5294 299.9508 -183053.3688 -148608.0881 300.5945 1.0020 32.0704 554988.4024 6.3412 6.3075 PRESSURE: 378080 -25.292 166.564 11.0391 180.994 -6.18164 -23.7012 -12.1768 55.2068 -203.582 GPRESSURE: 378080 47.4602 139.328 20.5261 120.668 45.8734 -19.709 31.3148 69.4851 -231.094 PRESSAVG: 378080 6.21548 26.4717 -3.2369 44.407 143.99 -74.4182 15.2125 3.99822 -68.7395 GPRESSAVG: 378080 1.4034 22.237 -5.27775 49.0758 141.095 -61.4082 22.6072 -9.01818 -62.1113 TIMING: 378080 CPU: 1144.89, 0.00290871/step Wall: 1144.89, 0.00290871/step, 0.0985084 hours remaining, 208.039062 MB of memory in use. ENERGY: 378080 741.4623 2060.8687 1971.2203 118.8414 -205929.1839 17606.2929 123.7097 0.0000 34568.3614 -148738.4272 301.8941 -183306.7885 -148637.7940 300.8421 -78.3518 -45.9203 555468.9151 27.1553 26.7957 PRESSURE: 378120 -114.361 61.8788 -44.8954 46.2685 166.875 -88.3033 -136.002 18.147 62.0497 GPRESSURE: 378120 -72.159 128.673 -37.9449 104.059 222.828 -73.7477 -178.773 23.489 60.7214 PRESSAVG: 378120 -24.6872 24.7549 -52.9332 22.0515 92.9279 93.6704 -108.581 166.033 -105.174 GPRESSAVG: 378120 -19.8076 18.9099 -54.7543 22.693 96.2935 85.573 -113.791 177.366 -113.219 TIMING: 378120 CPU: 1145, 0.00294556/step Wall: 1145, 0.00294556/step, 0.0997235 hours remaining, 208.039062 MB of memory in use. ENERGY: 378120 726.7625 2105.1053 1969.4440 118.5044 -205755.7022 17612.9443 113.0829 0.0000 34407.3830 -148702.4759 300.4882 -183109.8588 -148608.2680 300.7398 38.1880 70.4635 554290.0131 -12.3111 -12.2442 PRESSURE: 378160 159.595 240.706 90.2055 203.311 49.6244 -75.1066 -26.7674 33.3766 138.974 GPRESSURE: 378160 236.895 200.459 21.8744 217.209 46.8349 -104.069 80.5623 16.4268 175.551 PRESSAVG: 378160 -17.6697 113.158 2.15109 83.2525 63.9237 -84.6171 -95.3009 19.5576 -69.8939 GPRESSAVG: 378160 -19.2666 132.251 1.28142 81.5335 61.7288 -85.1239 -94.4349 18.1021 -66.197 TIMING: 378160 CPU: 1145.12, 0.00291721/step Wall: 1145.12, 0.00291721/step, 0.0987315 hours remaining, 208.039062 MB of memory in use. ENERGY: 378160 663.2708 2082.7813 1996.9841 130.6741 -205785.0316 17593.5283 118.7699 0.0000 34446.9113 -148752.1117 300.8334 -183199.0231 -148657.5545 300.1955 116.0644 153.0936 554481.0989 -7.8800 -7.9116 PRESSURE: 378200 178.386 122.151 -25.0569 112.248 -254.062 210.979 -219.625 151.492 -29.8074 GPRESSURE: 378200 211.769 94.8713 7.99682 70.3245 -237.645 254.968 -278.76 83.3239 29.3593 PRESSAVG: 378200 27.7342 187.96 31.5768 161.925 -138.5 -31.9137 -122.788 11.1137 68.5134 GPRESSAVG: 378200 30.7458 173.189 37.1253 166.898 -139.156 -25.6108 -123.661 0.258164 67.1288 TIMING: 378200 CPU: 1145.24, 0.00291941/step Wall: 1145.24, 0.00291941/step, 0.0987733 hours remaining, 208.039062 MB of memory in use. ENERGY: 378200 762.2998 2125.8784 1964.0950 109.5266 -205780.5089 17712.3761 115.2338 0.0000 34322.0341 -148669.0651 299.7429 -182991.0992 -148570.7185 300.0373 -35.1609 1.1612 554785.3525 -14.0841 -13.7603 PRESSURE: 378240 372.48 84.1876 142.392 19.1649 -207.683 122.379 -59.7087 -41.4644 318.351 GPRESSURE: 378240 390.161 146.324 206.671 -34.7614 -167.052 259.445 -58.8606 -119.027 355.782 PRESSAVG: 378240 112.39 78.8046 130.454 43.1758 -145.995 1.64633 -67.628 -118.47 107.474 GPRESSAVG: 378240 109.957 87.5093 136.843 37.7118 -145.826 4.11811 -68.5987 -105.833 109.866 TIMING: 378240 CPU: 1145.35, 0.00293736/step Wall: 1145.35, 0.00293736/step, 0.0993482 hours remaining, 208.039062 MB of memory in use. ENERGY: 378240 715.5608 2104.9452 1995.6280 121.6340 -206038.1411 17888.0189 126.5488 0.0000 34377.1373 -148708.6680 300.2241 -183085.8053 -148611.8132 300.6119 161.0493 192.9638 555430.1855 24.6231 24.6658 PRESSURE: 378280 -142.71 32.6945 95.3936 -72.3972 -436.153 16.1579 -26.0632 -187.335 74.0421 GPRESSURE: 378280 -137.23 101.271 68.2941 -49.3941 -424.831 1.84434 -30.5451 -184.469 161.752 PRESSAVG: 378280 51.5626 61.2216 165.759 -15.4032 -184.119 86.7638 7.09716 -110.059 77.8618 GPRESSAVG: 378280 49.4504 66.4917 160.788 -14.0831 -184.997 81.7555 6.25677 -107.589 80.3533 TIMING: 378280 CPU: 1145.47, 0.00292685/step Wall: 1145.47, 0.00292685/step, 0.0989599 hours remaining, 208.039062 MB of memory in use. ENERGY: 378280 762.4018 2096.4816 1963.8817 123.1906 -205646.2743 17507.4991 135.5245 0.0000 34384.0424 -148673.2525 300.2844 -183057.2949 -148577.8732 300.2020 -168.2736 -133.4363 556470.8813 -18.2316 -18.3979 PRESSURE: 378320 46.9895 187.364 170.09 87.6805 152.539 2.96192 -4.00623 -129.844 -44.992 GPRESSURE: 378320 68.1697 213.031 214.022 120.891 185.426 -11.984 -37.56 -147.281 -6.18051 PRESSAVG: 378320 -89.9412 29.8443 187.935 -84.5665 -140.414 -2.12397 34.7504 -176.468 71.0865 GPRESSAVG: 378320 -88.5312 26.4361 190.365 -80.2111 -135.418 -5.45928 26.2615 -180.668 65.032 TIMING: 378320 CPU: 1145.59, 0.00293426/step Wall: 1145.59, 0.00293426/step, 0.099178 hours remaining, 208.039062 MB of memory in use. ENERGY: 378320 700.8297 2098.7633 1982.3599 114.1005 -205946.2479 17863.3577 135.0893 0.0000 34309.5588 -148742.1887 299.6339 -183051.7475 -148643.9689 299.7341 51.5120 82.4719 556364.6389 -53.0897 -52.9723 PRESSURE: 378360 66.9534 -6.32357 162.418 -61.0002 5.77813 -190.516 81.6195 -149.141 176.151 GPRESSURE: 378360 104.409 7.98455 91.76 -174.02 -5.56233 -185.764 209.862 -184.996 245.68 PRESSAVG: 378360 7.72502 79.4782 123.411 5.7845 -6.45752 -93.5241 -15.1711 -133.635 36.9336 GPRESSAVG: 378360 6.33515 85.4505 114.503 0.148098 -4.27871 -93.7427 -4.40764 -134.49 36.9155 TIMING: 378360 CPU: 1145.7, 0.00288625/step Wall: 1145.7, 0.00288625/step, 0.0975232 hours remaining, 208.039062 MB of memory in use. ENERGY: 378360 767.8164 2086.1515 1980.7757 111.8999 -205958.5089 17724.8766 119.6804 0.0000 34356.8188 -148810.4896 300.0466 -183167.3084 -148703.4492 300.1168 82.9610 114.8422 556741.6967 12.7337 12.9906 PRESSURE: 378400 76.653 -112.22 39.3962 -84.4708 -38.3232 -191.978 121.283 -34.3541 299.57 GPRESSURE: 378400 75.9227 -38.4131 48.0776 -138.608 -12.9345 -168.883 104.965 -61.0233 382.567 PRESSAVG: 378400 6.13954 -121.397 81.7681 -133.776 -48.8397 -200.238 93.0935 -109.636 56.0034 GPRESSAVG: 378400 6.37798 -121.751 82.878 -130.697 -47.297 -208.314 93.5044 -106.396 55.145 TIMING: 378400 CPU: 1145.82, 0.00291775/step Wall: 1145.82, 0.00291775/step, 0.0985552 hours remaining, 208.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 378400 741.9717 2054.6526 1986.2214 113.7585 -205951.8217 17686.1705 113.3544 0.0000 34454.4635 -148801.2291 300.8994 -183255.6926 -148700.6599 300.1630 112.6333 148.5185 556922.5918 4.4344 4.7420 PRESSURE: 378440 57.2533 69.8571 -371.532 162.159 -290.179 86.1978 -138.828 230.032 -206.518 GPRESSURE: 378440 59.3642 110.323 -302.958 207.699 -277.865 176.432 -214.246 163.929 -129.108 PRESSAVG: 378440 -58.5123 -93.7177 -262.632 -36.6462 -123.078 -78.9546 -100.051 100.919 93.4267 GPRESSAVG: 378440 -51.0758 -105.197 -257.921 -30.5187 -129.869 -72.9142 -101.191 100.829 91.9606 TIMING: 378440 CPU: 1145.94, 0.00293293/step Wall: 1145.94, 0.00293293/step, 0.0990352 hours remaining, 208.039062 MB of memory in use. ENERGY: 378440 726.3171 2109.2983 1963.7554 119.4028 -205261.8347 17315.6696 130.0085 0.0000 34141.3963 -148755.9869 298.1653 -182897.3832 -148661.1628 299.1616 -146.4812 -115.8696 557142.5657 -29.3877 -29.6613 PRESSURE: 378480 141.35 -267.941 -308.223 -175.218 76.2805 -153.527 -136.041 -116.919 302.073 GPRESSURE: 378480 192.737 -191.167 -373.057 -179.823 134.031 -133.432 -166.024 -80.7776 301.035 PRESSAVG: 378480 103.104 22.7634 -444.695 128.912 -124.124 49.6297 -229.357 126.994 1.7675 GPRESSAVG: 378480 97.2232 29.4429 -442.784 116.943 -121.825 52.0394 -238.97 124.296 4.62086 TIMING: 378480 CPU: 1146.06, 0.0029036/step Wall: 1146.06, 0.0029036/step, 0.0980126 hours remaining, 208.039062 MB of memory in use. ENERGY: 378480 740.2394 2077.4863 1961.3384 120.6823 -206104.9321 17876.9444 125.8399 0.0000 34449.0245 -148753.3769 300.8519 -183202.4014 -148662.7370 299.4136 173.2345 209.2678 555884.7469 -6.4175 -6.6602 PRESSURE: 378520 -161.448 -14.4274 -86.0165 24.9731 67.3945 52.2373 -74.0245 -5.73815 269.38 GPRESSURE: 378520 -85.3247 49.5553 -191.159 62.134 57.9104 82.7377 1.0021 -25.1019 302.146 PRESSAVG: 378520 -6.76372 -75.6443 -40.2607 -11.1635 -28.1214 -0.858297 50.4192 0.551748 23.4014 GPRESSAVG: 378520 -5.0431 -75.1095 -47.9625 -3.17388 -30.9859 7.72661 58.6268 -7.7706 24.7318 TIMING: 378520 CPU: 1146.17, 0.00290183/step Wall: 1146.17, 0.00290183/step, 0.0979205 hours remaining, 208.039062 MB of memory in use. ENERGY: 378520 695.1156 2159.9388 1993.7079 116.6202 -205960.3739 17649.0740 117.9746 0.0000 34522.5355 -148705.4072 301.4939 -183227.9427 -148613.9536 301.1770 58.4421 91.5772 555979.4125 -3.8279 -3.7657 PRESSURE: 378560 122.334 119.367 100.011 84.5267 2.69057 37.3313 -61.7279 -130.107 77.9156 GPRESSURE: 378560 118.7 129.781 81.2309 163.844 33.7605 129.952 -161.183 -175.086 159.967 PRESSAVG: 378560 -157.056 30.6434 103.413 31.8844 4.55969 81.2782 24.2692 -23.9249 241.207 GPRESSAVG: 378560 -163.839 27.9741 105.395 32.6803 10.6651 67.414 27.8953 -9.45336 242.731 TIMING: 378560 CPU: 1146.29, 0.00293454/step Wall: 1146.29, 0.00293454/step, 0.0989919 hours remaining, 208.039062 MB of memory in use. ENERGY: 378560 705.4982 2076.1164 2002.8637 115.0275 -205795.5247 17642.6319 113.6132 0.0000 34359.8401 -148779.9338 300.0730 -183139.7739 -148675.7019 300.8331 67.6468 104.1428 556351.8109 29.5703 29.8520 PRESSURE: 378600 -33.1445 -87.9614 105.601 -130.233 -133.504 143.29 -39.6913 -65.0228 186.584 GPRESSURE: 378600 40.8876 -59.8771 76.8858 -51.9333 -79.8492 245.378 -27.336 -135.698 157.323 PRESSAVG: 378600 -32.7409 90.8961 89.6889 38.2272 -158.534 110.24 -73.6828 -101.944 193.954 GPRESSAVG: 378600 -31.7767 94.5812 95.264 30.7833 -161.55 121.766 -66.8569 -108.229 195.799 TIMING: 378600 CPU: 1146.4, 0.00289137/step Wall: 1146.4, 0.00289137/step, 0.0975036 hours remaining, 208.039062 MB of memory in use. ENERGY: 378600 707.2127 2097.6948 2016.9131 121.8532 -205671.4349 17508.1249 114.2432 0.0000 34318.4348 -148786.9582 299.7114 -183105.3931 -148691.6924 299.7324 6.6450 39.4540 556252.9594 0.8930 0.8242 PRESSURE: 378640 339.745 3.09115 234.357 13.2642 62.6485 77.7692 72.02 -118.339 235.107 GPRESSURE: 378640 373.556 4.59768 256.948 11.9795 115.935 226.766 25.247 -137.218 256.114 PRESSAVG: 378640 49.4758 -60.2515 144.279 -76.7836 -129.685 153.071 -10.5987 -49.8204 128.455 GPRESSAVG: 378640 48.7863 -58.2326 143.104 -75.9243 -129.831 145.023 -13.557 -50.0546 129.241 TIMING: 378640 CPU: 1146.52, 0.00293538/step Wall: 1146.52, 0.00293538/step, 0.0989549 hours remaining, 208.039062 MB of memory in use. ENERGY: 378640 760.3775 2086.2736 1970.9350 109.8933 -206271.3172 18171.1336 126.8414 0.0000 34182.0518 -148863.8111 298.5204 -183045.8628 -148768.7392 300.1622 212.5003 248.5352 555385.8700 16.0819 16.0657 PRESSURE: 378680 67.8826 -97.3818 82.3772 -38.7242 -118.589 -2.53757 -86.7116 -7.51076 -301.541 GPRESSURE: 378680 96.5617 -128.237 -12.6608 2.7525 -63.4781 37.4932 -32.876 -42.4077 -296.187 PRESSAVG: 378680 -21.5478 -78.2678 92.7009 -39.8793 -36.4993 54.002 -64.0263 -62.0662 -59.9053 GPRESSAVG: 378680 -18.1204 -88.7432 83.0631 -32.8311 -35.5908 54.1319 -69.3923 -57.5889 -64.0994 TIMING: 378680 CPU: 1146.64, 0.00293258/step Wall: 1146.64, 0.00293257/step, 0.0988278 hours remaining, 208.039062 MB of memory in use. ENERGY: 378680 744.3455 2074.2340 1979.1847 112.3277 -206000.2654 17744.8280 116.5660 0.0000 34315.0000 -148913.7794 299.6814 -183228.7794 -148815.6820 299.8869 -117.4158 -87.7010 556567.1515 -39.3175 -39.2702 PRESSURE: 378720 -43.8952 16.4329 225.19 74.0687 -373.697 -180.016 -20.019 5.38203 19.4647 GPRESSURE: 378720 -1.0568 19.7592 251.951 79.2584 -336.082 -107.167 -27.7089 -32.0797 26.1152 PRESSAVG: 378720 133.12 -19.1842 80.9998 45.0127 -161.362 -139.584 -131.49 -33.1096 -35.2108 GPRESSAVG: 378720 134.999 -16.168 94.8158 44.2352 -164.22 -134.704 -134.116 -34.4859 -33.7512 TIMING: 378720 CPU: 1146.76, 0.00293893/step Wall: 1146.76, 0.00293893/step, 0.0990094 hours remaining, 208.039062 MB of memory in use. ENERGY: 378720 743.0519 2114.8382 1999.9937 124.0410 -206037.7824 17678.3758 122.6468 0.0000 34254.3017 -149000.5333 299.1513 -183254.8350 -148903.3978 300.0414 -132.7092 -103.6744 556393.5133 -21.1511 -20.9907 PRESSURE: 378760 -6.88253 -38.9789 103.032 31.3108 40.7104 -196.118 -73.7587 141.838 131.738 GPRESSURE: 378760 62.495 -33.3081 11.6175 49.3849 14.4947 -259.555 -57.4012 237.944 165.241 PRESSAVG: 378760 23.7971 -20.1398 142.197 44.3568 -126.361 -162.597 -80.6248 115.941 -13.003 GPRESSAVG: 378760 22.7761 -20.2932 136.975 46.2584 -127.904 -165.239 -77.2236 105.827 -10.0885 TIMING: 378760 CPU: 1146.87, 0.00289887/step Wall: 1146.87, 0.00289887/step, 0.0976276 hours remaining, 208.039062 MB of memory in use. ENERGY: 378760 733.5905 2095.7987 1985.5438 124.5216 -206086.3527 17807.6972 128.6744 0.0000 34195.5416 -149014.9849 298.6382 -183210.5264 -148918.6822 299.8659 55.1886 80.7435 555539.6534 -38.5222 -38.4055 PRESSURE: 378800 -167.993 36.4118 115.781 63.2252 81.7197 -140.205 35.4852 47.2148 -271.389 GPRESSURE: 378800 -129.23 -5.83147 125.189 81.8635 81.2091 -156.832 -40.4701 95.2804 -212.85 PRESSAVG: 378800 29.7035 -40.4263 65.7326 14.5213 35.0159 -228.498 -70.3585 38.3847 -73.0406 GPRESSAVG: 378800 24.5196 -40.1142 66.2193 7.1031 35.8476 -231.181 -72.1417 44.6163 -68.7996 TIMING: 378800 CPU: 1146.99, 0.0029103/step Wall: 1146.99, 0.0029103/step, 0.0979801 hours remaining, 208.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 378800 727.1362 2094.3206 1988.8878 118.6767 -205847.3234 17592.6382 124.3023 0.0000 34170.0828 -149031.2788 298.4158 -183201.3616 -148939.3817 299.9214 -119.2205 -86.9568 556556.2045 -2.7737 -2.8108 PRESSURE: 378840 53.1384 -50.9476 -61.3277 -78.401 -134.251 -77.0342 -39.7252 -118.5 -197.324 GPRESSURE: 378840 57.0015 -9.18391 -141.718 -97.088 -97.6116 -101.63 35.6435 -16.5399 -133.684 PRESSAVG: 378840 31.5868 19.6598 -12.1842 11.2219 96.2717 -20.7049 -18.1103 64.8152 -38.8577 GPRESSAVG: 378840 31.5137 15.723 -22.4197 23.3695 96.9252 -22.959 -3.45786 69.392 -39.1759 TIMING: 378840 CPU: 1147.1, 0.00290414/step Wall: 1147.1, 0.00290414/step, 0.0977403 hours remaining, 208.039062 MB of memory in use. ENERGY: 378840 729.5043 2061.0579 1969.3976 105.2977 -205892.3653 17527.9484 116.4982 0.0000 34387.5318 -148995.1293 300.3149 -183382.6612 -148893.5521 299.4034 -92.8122 -58.0979 556381.2262 29.6669 29.7544 PRESSURE: 378880 -275.047 167.012 72.6163 115.173 -17.7871 149.343 80.889 37.8032 -57.706 GPRESSURE: 378880 -244.302 174.188 108.909 140.667 -41.0333 120.826 64.5504 101.519 32.2999 PRESSAVG: 378880 -28.0536 -52.3309 77.5322 -80.6772 127.262 25.0137 98.9332 -73.4888 -82.1867 GPRESSAVG: 378880 -25.1954 -43.5524 85.0002 -90.8834 130.289 26.673 83.3423 -69.0483 -86.7493 TIMING: 378880 CPU: 1147.22, 0.00291371/step Wall: 1147.22, 0.00291371/step, 0.0980302 hours remaining, 208.039062 MB of memory in use. ENERGY: 378880 756.4190 2131.7063 1970.6096 107.0971 -205851.2059 17496.8640 122.2890 0.0000 34301.8105 -148964.4105 299.5662 -183266.2210 -148868.1342 299.8475 -116.8466 -84.3453 556682.7934 5.6741 6.1148 PRESSURE: 378920 -104.715 29.4769 -7.48879 -71.4522 -186.001 43.0882 31.5908 -69.9696 -169.001 GPRESSURE: 378920 -77.2061 11.2425 -14.4612 -63.5132 -148.387 -52.4904 44.0988 -46.8072 -131.225 PRESSAVG: 378920 -69.825 70.3326 12.9645 -6.13677 -20.8266 146.236 29.8939 39.0431 -21.6718 GPRESSAVG: 378920 -68.5603 65.4239 13.8722 -13.8134 -24.1005 142.061 25.7336 26.3094 -19.1163 TIMING: 378920 CPU: 1147.34, 0.00290561/step Wall: 1147.34, 0.00290561/step, 0.0977254 hours remaining, 208.039062 MB of memory in use. ENERGY: 378920 739.5091 2118.4041 1969.8723 113.5238 -205819.3504 17483.5904 119.4254 0.0000 34280.5219 -148994.5034 299.3803 -183275.0253 -148901.5675 299.9146 -153.2389 -118.9394 556696.3605 -37.4411 -37.2590 PRESSURE: 378960 -24.0211 -0.169879 -159.392 -82.3105 152.184 107.757 1.9277 -39.2324 -56.0324 GPRESSURE: 378960 -19.9294 96.7497 -143.033 -171.357 213.485 91.4239 7.03261 67.0007 -30.5977 PRESSAVG: 378960 35.2436 90.8864 -179.506 -7.6369 7.24631 44.9487 -88.383 -82.6453 67.536 GPRESSAVG: 378960 34.4193 95.8466 -177.763 2.32397 9.56071 52.0458 -88.8453 -77.4613 64.9815 TIMING: 378960 CPU: 1147.45, 0.00290671/step Wall: 1147.45, 0.00290671/step, 0.0977299 hours remaining, 208.039062 MB of memory in use. ENERGY: 378960 735.1937 2121.6621 2006.6426 113.4599 -206281.9209 18003.8491 120.6176 0.0000 34196.2815 -148984.2144 298.6446 -183180.4959 -148885.0959 299.9743 24.0434 54.3192 555877.7555 36.6753 36.3205 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 379000 WRITING COORDINATES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 379000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 379000 -37.4581 -56.1808 -399.355 -92.3323 -118.352 150.385 -183.723 -5.71217 177.896 GPRESSURE: 379000 -49.9254 -32.7144 -359.676 -56.2694 -64.6763 126.146 -199.945 79.5748 238.777 PRESSAVG: 379000 -42.3663 28.0975 -296.454 -29.883 -25.9888 146.211 -99.5034 -16.7081 126.175 GPRESSAVG: 379000 -37.5197 17.3076 -305.25 -32.924 -31.7395 148.517 -88.7646 -11.47 127.872 TIMING: 379000 CPU: 1147.59, 0.00334849/step Wall: 1147.59, 0.00334849/step, 0.112546 hours remaining, 208.039062 MB of memory in use. ENERGY: 379000 730.9084 2116.5406 1995.9431 115.3164 -206556.8726 18071.5056 124.3061 0.0000 34509.1186 -148893.2339 301.3767 -183402.3525 -148800.8202 299.9437 7.3618 41.3919 555107.1774 19.2735 19.5376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 379000 PRESSURE: 379040 -112.726 201.882 -220.707 215.356 351.54 215.617 -122.045 95.6238 -197.674 GPRESSURE: 379040 -71.6406 165.989 -163.304 203.846 347.706 177.972 -150.688 38.0092 -132.839 PRESSAVG: 379040 -34.4498 74.1311 -271.814 64.9792 97.3008 157.694 -110.944 22.5781 -96.0208 GPRESSAVG: 379040 -39.6179 80.8185 -262.463 66.6774 105.559 151.842 -113.265 21.1263 -98.911 TIMING: 379040 CPU: 1147.71, 0.00297952/step Wall: 1147.71, 0.00297952/step, 0.100112 hours remaining, 208.039062 MB of memory in use. ENERGY: 379040 713.0877 2084.3408 1974.2608 101.8423 -206312.2810 17801.4835 116.9149 0.0000 34603.2695 -148917.0814 302.1990 -183520.3509 -148818.3706 300.6312 13.7135 47.7421 555764.3752 -11.0566 -10.9900 PRESSURE: 379080 -179.565 57.8848 -138.11 119.059 -33.1436 -14.9126 -164.596 7.33905 -142.284 GPRESSURE: 379080 -103.946 57.9664 -160.722 110.157 -28.0996 -0.0254103 -69.4756 -12.4916 -116.266 PRESSAVG: 379080 -2.66729 21.8877 -89.3323 58.3157 106.136 75.2849 -50.7966 11.6701 -12.9107 GPRESSAVG: 379080 -6.26812 20.0559 -81.2433 59.2106 104.459 80.0373 -54.1877 -0.566891 -8.66823 TIMING: 379080 CPU: 1147.82, 0.00291748/step Wall: 1147.82, 0.00291748/step, 0.0979951 hours remaining, 208.039062 MB of memory in use. ENERGY: 379080 754.9024 2123.0316 1959.5331 121.8781 -205830.9482 17808.5547 119.4647 0.0000 34010.0875 -148933.4960 297.0186 -182943.5836 -148838.1413 300.6122 -118.3311 -82.7707 556633.7651 30.1861 29.8410 PRESSURE: 379120 259.304 -137.02 215.409 -147.457 193.381 -56.0426 171.697 36.9404 -461.538 GPRESSURE: 379120 327.654 -174.363 179.551 -216.532 191.533 -64.6843 162.913 55.116 -439.896 PRESSAVG: 379120 59.4298 -130.993 40.1251 -103.871 36.9484 -13.8215 -23.3784 57.133 -199.495 GPRESSAVG: 379120 65.7321 -137.121 21.024 -104.997 35.1034 -24.8368 -20.0307 71.2323 -203.757 TIMING: 379120 CPU: 1147.94, 0.00294619/step Wall: 1147.94, 0.00294619/step, 0.0989266 hours remaining, 208.039062 MB of memory in use. ENERGY: 379120 709.7376 2117.5020 1959.4119 123.2639 -205985.7844 17816.5771 122.1581 0.0000 34174.8840 -148962.2498 298.4578 -183137.1338 -148864.3109 299.1299 -2.9510 26.4306 556823.4324 -34.3723 -34.3072 PRESSURE: 379160 203.954 157.747 -146.051 91.1087 370.437 -217.609 -155.936 -70.0059 36.1823 GPRESSURE: 379160 267.543 188.14 -169.473 168.205 343.662 -249.685 -114.975 -6.0982 84.3306 PRESSAVG: 379160 148.017 154.236 -109.059 103.747 130.686 -152.215 -136.347 -43.1808 -210.798 GPRESSAVG: 379160 153.818 162.952 -103.375 107.962 129.54 -142.526 -130.743 -47.6648 -215.055 TIMING: 379160 CPU: 1148.06, 0.00296277/step Wall: 1148.06, 0.00296277/step, 0.0994502 hours remaining, 208.039062 MB of memory in use. ENERGY: 379160 749.4126 2119.7558 1967.2935 105.7927 -206270.3086 17994.7110 122.1283 0.0000 34237.0742 -148974.1405 299.0009 -183211.2147 -148884.8497 299.5174 203.5245 231.8454 555807.3619 22.6350 22.7675 PRESSURE: 379200 -200.996 -5.51969 -38.9269 -130.242 100.209 -200.766 -63.4657 -127.146 -110.913 GPRESSURE: 379200 -147.762 -37.0595 -43.567 -166.744 90.686 -149.586 -42.2816 -86.9622 -61.2996 PRESSAVG: 379200 3.1145 42.7991 -81.0388 -46.0068 89.2609 -176.207 -93.3441 -48.5474 -81.1919 GPRESSAVG: 379200 -7.1628 35.3167 -78.6985 -50.9759 92.1998 -168.114 -90.9566 -52.2161 -74.7031 TIMING: 379200 CPU: 1148.18, 0.00294442/step Wall: 1148.18, 0.00294442/step, 0.0988016 hours remaining, 208.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 379200 758.2544 2071.3661 1975.3382 117.6670 -205793.9767 17560.5188 121.5692 0.0000 34251.9100 -148937.3529 299.1304 -183189.2629 -148836.5387 299.3646 -70.5664 -39.4584 556582.8330 3.7278 3.4446 PRESSURE: 379240 123.85 262.555 -90.94 179.462 79.8085 90.7884 -103.146 44.8479 39.1066 GPRESSURE: 379240 147.489 285.25 -66.1767 178.057 99.6898 144.027 -95.7793 31.4983 94.4433 PRESSAVG: 379240 26.0473 113.001 -62.6335 -0.329878 -128.796 -159.968 -74.1507 -156.859 205.219 GPRESSAVG: 379240 27.4321 116.097 -57.2108 1.20624 -133.47 -161.201 -87.1493 -166.108 207.783 TIMING: 379240 CPU: 1148.29, 0.00288753/step Wall: 1148.29, 0.00288752/step, 0.0968604 hours remaining, 208.039062 MB of memory in use. ENERGY: 379240 745.2255 2080.1239 1963.6048 120.2949 -206252.8856 17980.9476 120.4429 0.0000 34414.7802 -148827.4659 300.5528 -183242.2461 -148733.0832 299.2707 80.9218 113.8741 556256.9665 34.1568 33.9151 PRESSURE: 379280 42.1836 14.9991 -116.168 25.971 -329.063 -126.075 -92.5246 -219.269 5.15621 GPRESSURE: 379280 92.4265 22.6479 -56.3821 -25.767 -274.044 -177.979 -76.9149 -110.712 -6.9019 PRESSAVG: 379280 85.0593 -21.1746 -100.29 -63.5299 -196.381 65.9962 -94.5532 2.11871 -4.01491 GPRESSAVG: 379280 89.3547 -15.5444 -101.667 -65.237 -199.179 59.6715 -92.8618 6.39119 -4.68475 TIMING: 379280 CPU: 1148.41, 0.00291022/step Wall: 1148.41, 0.00291022/step, 0.0975894 hours remaining, 208.039062 MB of memory in use. ENERGY: 379280 729.7071 2068.2223 1975.4180 103.3380 -205965.6999 17724.4310 126.9866 0.0000 34482.2384 -148755.3585 301.1420 -183237.5969 -148657.3988 300.1145 -93.9078 -62.8399 556505.6882 -38.4456 -38.1698 PRESSURE: 379320 -30.7096 -1.59919 -146.056 4.18484 9.33159 138.265 -86.1041 -18.3177 55.6589 GPRESSURE: 379320 44.3121 -52.6783 -198.197 56.3026 35.6689 175.44 -70.8901 -82.6205 61.0446 PRESSAVG: 379320 -32.9152 122.904 -12.6948 139.786 9.23203 95.232 27.5999 -42.3921 -7.08156 GPRESSAVG: 379320 -34.2079 113.162 -15.7744 144.814 9.51301 94.4782 29.3274 -38.064 -6.76089 TIMING: 379320 CPU: 1148.53, 0.00292634/step Wall: 1148.53, 0.00292634/step, 0.0980975 hours remaining, 208.039062 MB of memory in use. ENERGY: 379320 780.5021 2072.3688 1957.5117 120.5367 -206038.7239 17790.7247 119.7972 0.0000 34411.0500 -148786.2327 300.5203 -183197.2827 -148695.4404 300.0131 11.4270 47.0085 556025.3869 -10.2549 -10.4853 PRESSURE: 379360 -132.384 -59.5634 -17.7005 -61.6928 -70.346 54.0367 77.2294 -150.563 -99.1768 GPRESSURE: 379360 -149.469 -31.5522 -20.2941 -135.555 2.30593 129.632 108.429 -180.214 -52.0295 PRESSAVG: 379360 40.4552 -41.6798 -106.712 -30.1536 16.703 173.747 -31.1817 -16.6657 -88.8631 GPRESSAVG: 379360 43.2412 -23.9934 -109.455 -51.0685 19.0391 179.063 -23.9687 -17.0612 -92.9679 TIMING: 379360 CPU: 1148.64, 0.00294101/step Wall: 1148.64, 0.00294101/step, 0.0985566 hours remaining, 208.039062 MB of memory in use. ENERGY: 379360 739.7513 2101.8490 1963.1267 122.5874 -205658.5563 17495.4847 118.9269 0.0000 34286.1449 -148830.6855 299.4294 -183116.8304 -148734.9952 299.8614 -100.6357 -66.3975 556908.2927 -10.5683 -10.2292 PRESSURE: 379400 39.9492 15.8771 8.09346 -13.3534 -87.1899 205.84 94.5759 169.195 74.7477 GPRESSURE: 379400 47.3166 17.2134 23.1517 -55.6247 -97.6093 221.076 101.43 153.958 168.81 PRESSAVG: 379400 3.46983 -50.7603 -22.326 -65.8026 -65.6475 169.367 79.1708 50.0518 127.612 GPRESSAVG: 379400 1.95529 -67.7222 -18.2312 -42.4602 -64.1711 169.856 72.8716 50.3848 126.764 TIMING: 379400 CPU: 1148.76, 0.00296219/step Wall: 1148.76, 0.00296219/step, 0.0992333 hours remaining, 208.039062 MB of memory in use. ENERGY: 379400 689.9646 2092.3732 1986.3721 122.2622 -205663.4802 17774.7939 105.8209 0.0000 34021.4711 -148870.4223 297.1180 -182891.8934 -148771.4902 299.2156 9.1690 39.5056 557623.2574 21.8115 21.5160 PRESSURE: 379440 7.08274 -104.519 -82.4089 -121.303 193.247 -25.833 -36.6547 83.1861 108.447 GPRESSURE: 379440 87.9748 -62.9403 -50.2944 -147.327 220.105 6.24602 -9.05599 95.749 96.4776 PRESSAVG: 379440 32.0058 -36.5411 0.836684 -71.9186 30.3367 90.9923 56.7573 134.088 -36.3157 GPRESSAVG: 379440 28.7961 -20.5123 3.76312 -82.001 31.2364 88.9883 60.9415 134.94 -33.0442 TIMING: 379440 CPU: 1148.88, 0.0029119/step Wall: 1148.88, 0.0029119/step, 0.0975161 hours remaining, 208.039062 MB of memory in use. ENERGY: 379440 711.3696 2079.1055 1993.0194 96.1098 -206020.6162 17908.0020 101.6797 0.0000 34226.5404 -148904.7897 298.9089 -183131.3301 -148808.9856 299.1715 102.9255 134.8525 557465.5793 8.6756 8.9961 PRESSURE: 379480 18.0702 73.079 -23.2987 68.6067 -168.522 78.3641 -14.4109 226.632 -310.244 GPRESSURE: 379480 18.7226 33.5651 -150.167 85.8551 -103.849 93.8264 -14.0156 271.633 -278.075 PRESSAVG: 379480 6.54613 16.9433 -31.1555 10.969 0.199117 1.95558 -7.55515 155.222 -11.8436 GPRESSAVG: 379480 11.6131 16.6862 -33.4785 4.50055 0.236217 4.64774 -14.2847 158.161 -15.9692 TIMING: 379480 CPU: 1149, 0.00291305/step Wall: 1149, 0.00291305/step, 0.0975224 hours remaining, 208.039062 MB of memory in use. ENERGY: 379480 745.8159 2111.5211 1984.4817 122.7711 -205545.9836 17550.0531 106.3607 0.0000 34105.0154 -148819.9648 297.8476 -182924.9802 -148727.2029 299.5059 -153.5653 -121.0671 558524.9872 -1.6995 -1.3733 PRESSURE: 379520 85.7541 52.0518 111.582 72.4283 -239.94 23.6715 64.9122 126.51 -201.56 GPRESSURE: 379520 115.247 0.344781 149.197 76.117 -153.904 77.3534 109.084 105.582 -215.287 PRESSAVG: 379520 17.4763 -72.5346 19.293 -52.1793 -53.8614 50.3283 -2.50922 178.373 -21.7993 GPRESSAVG: 379520 16.4897 -75.3688 25.1981 -52.8489 -52.1402 46.3808 -6.37859 170.622 -22.2338 TIMING: 379520 CPU: 1149.11, 0.00288836/step Wall: 1149.11, 0.00288836/step, 0.0966638 hours remaining, 208.281250 MB of memory in use. ENERGY: 379520 705.8516 2121.0966 1979.5018 117.4805 -205635.0416 17576.7883 108.6430 0.0000 34287.8715 -148737.8084 299.4445 -183025.6799 -148642.2187 299.9294 -118.5820 -84.6480 558634.4988 -19.3948 -19.2948 PRESSURE: 379560 -258.271 173.999 79.3591 154.668 -108.613 -3.0505 -38.7416 26.0228 -197.071 GPRESSURE: 379560 -221.797 228.743 79.3792 138.732 -54.065 0.454306 -123.281 40.397 -198.444 PRESSAVG: 379560 13.1394 153.875 22.048 154.164 -48.8944 4.79806 -54.6346 74.8739 -28.6031 GPRESSAVG: 379560 8.95693 143.809 20.4495 160.403 -49.9681 10.6743 -48.3557 76.1334 -24.073 TIMING: 379560 CPU: 1149.23, 0.00295112/step Wall: 1149.23, 0.00295112/step, 0.0987312 hours remaining, 208.281250 MB of memory in use. ENERGY: 379560 734.4617 2109.1483 1995.7363 109.5740 -205606.6318 17576.4399 123.1441 0.0000 34222.3270 -148735.8006 298.8721 -182958.1275 -148639.8187 298.6737 -187.9851 -158.1020 558471.5821 -21.4527 -21.6947 PRESSURE: 379600 -74.4316 20.8645 169.946 12.4474 224.657 230.062 72.0301 240.63 -136.178 GPRESSURE: 379600 -99.5049 39.1312 224.418 -11.5575 298.045 272.745 111.094 113.386 -89.4177 PRESSAVG: 379600 -5.07236 37.5659 189.158 34.3663 25.0662 101.742 77.7897 111.53 117.239 GPRESSAVG: 379600 -5.63905 45.5591 188.828 43.1631 26.233 88.0705 76.247 112.921 117.273 TIMING: 379600 CPU: 1149.35, 0.00295356/step Wall: 1149.35, 0.00295356/step, 0.0987801 hours remaining, 208.281250 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: 379600 692.8996 2114.3279 1972.5109 122.5407 -205961.0501 17729.7293 121.4389 0.0000 34437.3626 -148770.2401 300.7501 -183207.6027 -148673.3716 299.9547 4.6824 36.3741 557585.6035 45.7442 45.9557 PRESSURE: 379640 42.3081 15.6361 181.958 14.3547 -101.837 -138.914 116.448 -65.9989 33.8987 GPRESSURE: 379640 47.465 -74.2375 210.526 112.389 -35.6176 -78.0617 68.2847 -1.78303 60.35 PRESSAVG: 379640 -158.608 90.5768 134.345 80.0382 85.2836 -44.2724 61.9222 -16.2398 -1.91521 GPRESSAVG: 379640 -157.616 90.3384 127.791 77.3781 82.8297 -40.3058 70.2754 -17.4403 -0.764309 TIMING: 379640 CPU: 1149.46, 0.00290286/step Wall: 1149.46, 0.00290286/step, 0.0970523 hours remaining, 208.281250 MB of memory in use. ENERGY: 379640 748.2043 2084.2919 1998.3290 119.1051 -205869.8907 17829.5040 129.1294 0.0000 34192.8537 -148768.4734 298.6147 -182961.3271 -148671.9908 299.5729 -8.5435 24.0658 558210.7146 -25.0799 -25.1834 PRESSURE: 379680 64.134 156.58 -39.7834 192.318 -115.361 -97.4667 2.03399 21.2299 -59.3435 GPRESSURE: 379680 75.1154 169.853 -71.358 134.943 -75.1983 -99.398 15.9936 -42.4307 -12.2773 PRESSAVG: 379680 19.2961 85.1707 47.3286 98.3753 -77.2325 -134.301 20.6476 -8.63075 31.1522 GPRESSAVG: 379680 23.6039 81.6743 45.8258 98.9827 -77.1474 -128.907 18.2467 -7.95367 27.6686 TIMING: 379680 CPU: 1149.58, 0.00288313/step Wall: 1149.58, 0.00288313/step, 0.0963606 hours remaining, 208.281250 MB of memory in use. ENERGY: 379680 709.2959 2121.4638 1986.6049 120.3236 -205865.5359 17704.9576 126.5601 0.0000 34245.7156 -148850.6144 299.0764 -183096.3300 -148756.2944 299.2648 -36.8570 -4.1201 557198.1210 -8.9281 -8.6250 PRESSURE: 379720 58.1767 -180.038 -62.6814 -59.7439 114.902 -192.864 28.4033 -126.24 -50.7551 GPRESSURE: 379720 108.749 -145.396 47.9896 29.4068 152.669 -158.085 -77.497 -170.234 -48.51 PRESSAVG: 379720 76.599 20.7705 -99.3076 93.4697 77.9755 -152.049 -18.9366 -67.7143 -101.684 GPRESSAVG: 379720 79.1299 21.0145 -93.0486 96.9534 78.5853 -153.634 -33.446 -67.8108 -104.965 TIMING: 379720 CPU: 1149.7, 0.00292319/step Wall: 1149.7, 0.00292319/step, 0.0976672 hours remaining, 208.281250 MB of memory in use. ENERGY: 379720 760.7802 2090.1396 1967.2443 106.9088 -205731.3862 17795.1455 116.5008 0.0000 34073.9376 -148820.7295 297.5762 -182894.6670 -148722.2260 298.0775 40.7745 70.9692 557679.4607 17.6302 17.5835 PRESSURE: 379760 -57.0064 32.7826 36.3462 187.762 -585.694 -233.994 29.2121 -256.004 -461.472 GPRESSURE: 379760 -68.8297 23.0187 15.3822 172.086 -427.837 -200.824 118.688 -295.929 -513.998 PRESSAVG: 379760 47.4057 10.4728 -66.4558 155.089 -93.0723 -132.6 -29.0211 -104.61 -31.3283 GPRESSAVG: 379760 41.7161 8.29687 -75.9717 147.112 -93.3731 -149.168 -14.2815 -89.3938 -24.4655 TIMING: 379760 CPU: 1149.81, 0.00296284/step Wall: 1149.81, 0.00296284/step, 0.0989588 hours remaining, 208.281250 MB of memory in use. ENERGY: 379760 766.1142 2072.6463 1979.3558 115.3734 -205478.7437 17295.1490 124.2624 0.0000 34317.1752 -148808.6673 299.7004 -183125.8425 -148709.8016 298.9047 -368.0575 -336.8882 558557.1655 -25.6650 -25.3742 PRESSURE: 379800 98.0591 -234.723 23.9761 -133.849 -247.032 127.692 3.46666 45.6481 246.371 GPRESSURE: 379800 93.5152 -205.548 -58.0651 -155.264 -182.944 67.7818 30.3981 43.4313 269.145 PRESSAVG: 379800 167.136 -118.071 37.2454 19.4171 -157.586 -35.2917 29.8216 -96.4536 31.0752 GPRESSAVG: 379800 168.27 -115.47 40.8001 25.3734 -155.896 -23.0879 31.7561 -108.639 28.0176 TIMING: 379800 CPU: 1149.93, 0.00294061/step Wall: 1149.93, 0.00294061/step, 0.0981836 hours remaining, 208.281250 MB of memory in use. ENERGY: 379800 715.9574 2034.9470 1977.6059 123.4522 -206422.4585 18050.2071 120.6091 0.0000 34472.6963 -148926.9835 301.0586 -183399.6798 -148826.3836 300.0210 32.4660 59.9056 557457.2238 13.5418 13.4638 PRESSURE: 379840 186.699 -119.464 35.6105 -123.469 -14.0479 82.7622 -71.231 56.4028 447.403 GPRESSURE: 379840 235.921 -75.9308 64.0303 -180.976 30.3818 54.5784 -186.554 75.5823 450.047 PRESSAVG: 379840 -41.2055 -99.0174 57.5873 -55.467 -131.929 82.1572 -28.5584 18.0127 133.627 GPRESSAVG: 379840 -39.7762 -95.7138 59.7947 -63.0785 -136.429 82.6832 -28.8656 13.6065 137.47 TIMING: 379840 CPU: 1150.05, 0.00292356/step Wall: 1150.05, 0.00292356/step, 0.097582 hours remaining, 208.281250 MB of memory in use. ENERGY: 379840 740.4098 2059.6450 1973.9853 110.3201 -206095.0124 18104.5931 125.2664 0.0000 34139.6003 -148841.1924 298.1496 -182980.7927 -148736.1031 298.7766 206.6848 238.7831 556944.4306 -13.1691 -12.9119 PRESSURE: 379880 343.161 130.939 -89.9487 75.1149 -81.2599 -51.3599 -97.3482 77.4554 538.404 GPRESSURE: 379880 413.137 104.975 13.2029 151.284 -41.6549 -14.3327 -203.653 69.7803 517.147 PRESSAVG: 379880 76.3806 0.571587 -6.21748 -32.4954 -166.939 -4.57983 -69.251 61.3809 181.634 GPRESSAVG: 379880 72.8649 0.0347083 -8.27057 -27.1453 -162.489 -8.41793 -72.1603 71.6086 181.368 TIMING: 379880 CPU: 1150.17, 0.00290047/step Wall: 1150.17, 0.00290047/step, 0.096779 hours remaining, 208.281250 MB of memory in use. ENERGY: 379880 737.0544 2144.5501 1972.0525 118.0827 -206418.6614 18247.7080 118.8394 0.0000 34345.8735 -148734.5008 299.9511 -183080.3743 -148639.6894 299.6436 266.7683 296.2098 556179.8691 30.3587 30.5814 PRESSURE: 379920 -175.448 51.284 -227.074 -29.5433 -200.556 -48.2269 -135.044 137.491 15.4045 GPRESSURE: 379920 -100.238 -40.2716 -197.829 75.1507 -142.913 9.89463 -213.771 143.474 -12.6375 PRESSAVG: 379920 74.561 100.673 -163.25 26.945 -154.316 -26.0894 -121.634 144.79 139.321 GPRESSAVG: 379920 76.7324 95.8186 -165.856 34.5653 -154.748 -25.7428 -118.547 142.162 138.791 TIMING: 379920 CPU: 1150.28, 0.00295579/step Wall: 1150.28, 0.00295579/step, 0.098592 hours remaining, 208.281250 MB of memory in use. ENERGY: 379920 734.1667 2099.7786 1958.1150 120.0445 -205736.7201 17695.8454 110.4644 0.0000 34247.6789 -148770.6265 299.0935 -183018.3055 -148675.7636 299.8273 -120.1999 -85.2629 558034.2468 19.8552 20.2582 PRESSURE: 379960 -170.913 73.125 -230.883 54.537 -69.6475 110.923 -92.092 217.431 -68.6654 GPRESSURE: 379960 -130.586 49.1896 -288.168 142.166 -85.5208 126.778 1.65462 233.917 -0.181732 PRESSAVG: 379960 -14.751 52.1346 -145.63 -5.55 22.4625 3.88818 -24.1783 158.416 108.708 GPRESSAVG: 379960 -13.3252 52.3446 -136.023 -15.8325 21.3301 11.764 -21.9569 158.171 108.116 TIMING: 379960 CPU: 1150.4, 0.00293242/step Wall: 1150.4, 0.00293242/step, 0.09778 hours remaining, 208.281250 MB of memory in use. ENERGY: 379960 741.5034 2078.8519 1981.9283 125.4908 -205725.0188 17649.8114 112.0312 0.0000 34259.2407 -148776.1611 299.1945 -183035.4019 -148681.7672 299.9723 -103.0753 -72.0961 558077.5686 38.8063 38.7071 PRESSURE: 380000 -284.467 6.85951 -237.682 40.1555 -211.182 -13.6131 -111.649 1.85331 -192.528 GPRESSURE: 380000 -216.992 16.2267 -238.96 56.4659 -187.274 -71.0849 -172.734 90.4059 -197.029 PRESSAVG: 380000 -27.9751 103.03 -257.494 116.653 -23.9908 158.518 -110.069 219.264 -91.578 GPRESSAVG: 380000 -25.7253 109.296 -259.667 114.216 -26.2219 148.041 -114.317 220.841 -94.1084 TIMING: 380000 CPU: 1150.52, 0.00294492/step Wall: 1150.52, 0.00294491/step, 0.0981638 hours remaining, 208.281250 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: 380000 749.5460 2068.3800 2008.9118 131.0390 -205587.8983 17618.3098 111.1638 0.0000 34156.6274 -148743.9204 298.2983 -182900.5478 -148651.7612 299.1475 -229.3926 -200.4316 559029.9328 -47.8480 -48.6852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 380040 -136.153 309.589 -241.241 322.911 -32.1105 211.356 -111.366 142.6 -31.92 GPRESSURE: 380040 -51.0816 271.04 -263.182 279.556 -18.9932 113.496 -84.3793 127.038 -24.8495 PRESSAVG: 380040 -30.4694 85.3859 -191.027 112.7 3.75508 -54.7946 -74.3384 -76.2172 9.79794 GPRESSAVG: 380040 -37.1443 82.5781 -192.416 115.244 4.17232 -45.1747 -72.9955 -70.8694 15.903 TIMING: 380040 CPU: 1150.75, 0.00588705/step Wall: 1150.75, 0.00588704/step, 0.196169 hours remaining, 208.406250 MB of memory in use. ENERGY: 380040 742.7828 2107.5006 1950.5662 109.3734 -205927.5362 17774.8619 115.5357 0.0000 34366.5582 -148760.3574 300.1317 -183126.9156 -148662.3659 299.7077 -66.7277 -31.6414 557563.8308 -5.6388 -5.6897 PRESSURE: 380080 -41.5567 91.1041 -107.716 47.269 228.413 119.149 -52.7274 3.70235 114.423 GPRESSURE: 380080 -41.6205 -49.6044 -133.928 32.7621 239.815 116.481 -95.9383 -31.9116 195.402 PRESSAVG: 380080 -37.2212 156.312 -196.478 140.578 8.5506 189.607 -98.8983 77.7302 152.108 GPRESSAVG: 380080 -36.4623 148.532 -196.737 146.816 8.27151 188.973 -106.386 71.2306 151.679 TIMING: 380080 CPU: 1150.87, 0.00292214/step Wall: 1150.87, 0.00292214/step, 0.0973398 hours remaining, 208.406250 MB of memory in use. ENERGY: 380080 753.1582 2086.0303 1985.8250 106.9077 -206132.5310 18057.0394 123.7643 0.0000 34358.6486 -148661.1575 300.0626 -183019.8061 -148566.4288 301.2294 100.4263 131.1989 557363.4200 41.1459 41.1628 PRESSURE: 380120 8.80246 34.0312 38.9826 -59.2301 -133.714 162.503 21.6027 76.4669 -135.903 GPRESSURE: 380120 57.1852 -15.6979 17.4081 -28.0662 -107.335 205.205 -19.909 33.8811 -122.266 PRESSAVG: 380120 79.4911 -35.7642 -41.9887 -105.09 -14.9586 129.287 -22.4271 15.5185 -139.389 GPRESSAVG: 380120 84.9829 -23.856 -49.4734 -96.5386 -15.4734 125.253 -20.7084 18.1907 -145.819 TIMING: 380120 CPU: 1150.99, 0.00291123/step Wall: 1150.99, 0.00291123/step, 0.0969438 hours remaining, 208.406250 MB of memory in use. ENERGY: 380120 758.5468 2090.7186 1983.9063 116.2998 -206068.5486 17865.7764 121.9700 0.0000 34444.2621 -148687.0686 300.8103 -183131.3308 -148590.1745 300.1858 -86.9382 -57.4721 557925.3867 -24.9522 -25.4364 PRESSURE: 380160 99.3201 100.485 -46.7835 26.0962 -119.875 -150.161 -116.493 -68.281 -171.31 GPRESSURE: 380160 100.301 186.153 -90.6726 -60.2738 -36.5641 -147.289 -77.4596 -47.5575 -169.561 PRESSAVG: 380160 18.0403 33.2331 -31.5744 -58.8963 -75.7152 -99.9818 -80.4316 -92.8029 -27.4419 GPRESSAVG: 380160 9.2765 30.0867 -28.0137 -68.1596 -66.8687 -97.035 -77.0756 -104.424 -27.5824 TIMING: 380160 CPU: 1151.1, 0.00291397/step Wall: 1151.1, 0.00291397/step, 0.0970027 hours remaining, 208.406250 MB of memory in use. ENERGY: 380160 717.4459 2046.5441 1993.4596 114.2706 -205791.6233 17692.0957 117.4890 0.0000 34384.6431 -148725.6753 300.2896 -183110.3184 -148623.8552 299.9095 -63.9550 -35.2750 558296.3354 -28.3723 -28.3915 PRESSURE: 380200 138.813 -286.788 6.33953 -315.135 213.904 -14.0664 -52.5872 106.051 105.789 GPRESSURE: 380200 233.461 -217.643 -41.2613 -268.915 206.384 -39.7357 -71.5368 108.081 116.122 PRESSAVG: 380200 -17.932 -98.1576 8.27611 -143.907 26.474 -132.731 -70.3992 -18.1452 -11.5026 GPRESSAVG: 380200 -17.7254 -96.3787 12.4001 -143.806 23.6914 -132.744 -81.582 -13.3506 -8.30455 TIMING: 380200 CPU: 1151.22, 0.00293429/step Wall: 1151.22, 0.00293428/step, 0.0976465 hours remaining, 208.406250 MB of memory in use. ENERGY: 380200 747.4233 2068.1979 1989.5968 123.7247 -206180.2435 18078.3712 114.7202 0.0000 34405.3089 -148652.9006 300.4701 -183058.2095 -148553.8937 300.9413 152.8350 185.3223 557746.2626 -0.9869 -0.7795 PRESSURE: 380240 -36.3474 10.4051 137.632 -13.1685 -94.4639 -20.1651 161.162 155.962 13.5315 GPRESSURE: 380240 -66.6578 36.4274 99.9906 -98.926 -20.778 6.3493 137.643 87.4597 50.9213 PRESSAVG: 380240 98.5263 -41.8021 -49.7395 -62.3341 -73.3009 82.3563 -55.6503 219.767 10.663 GPRESSAVG: 380240 98.8147 -48.2501 -48.3816 -76.4679 -71.7288 83.5893 -34.0156 223.82 8.42991 TIMING: 380240 CPU: 1151.34, 0.00292108/step Wall: 1151.34, 0.00292107/step, 0.0971744 hours remaining, 208.406250 MB of memory in use. ENERGY: 380240 720.5770 2036.6771 2005.7828 109.9979 -205763.1315 17718.2445 109.9743 0.0000 34448.3086 -148613.5693 300.8456 -183061.8779 -148511.8371 300.1913 -39.0933 -12.1715 558111.8770 11.9628 11.8386 PRESSURE: 380280 -95.8268 19.4115 -73.1924 -3.48101 -62.5316 5.48044 -32.1929 144.493 243.124 GPRESSURE: 380280 0.658444 110.157 -99.4497 -38.0104 -56.2697 64.2466 -27.1735 68.0011 242.866 PRESSAVG: 380280 -69.3632 -13.1256 7.73422 -33.7603 -24.8379 -108.44 38.847 55.0403 89.052 GPRESSAVG: 380280 -61.6041 -5.26625 10.641 -26.8422 -32.598 -114.533 31.5409 48.6651 91.0242 TIMING: 380280 CPU: 1151.46, 0.00293823/step Wall: 1151.46, 0.00293823/step, 0.0977125 hours remaining, 208.406250 MB of memory in use. ENERGY: 380280 694.7354 2081.9035 1993.5295 117.0629 -205782.2180 17692.1189 109.2587 0.0000 34494.7011 -148598.9080 301.2508 -183093.6091 -148503.7991 300.2051 28.2554 62.4182 557137.0976 -1.7164 -1.0593 LDB: ============= START OF LOAD BALANCING ============== 1154.87 LDB: ============== END OF LOAD BALANCING =============== 1154.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1154.87 PRESSURE: 380320 65.5007 -71.7582 -28.1027 -119.895 -264.802 -172.972 -80.4562 -95.4894 -288.519 GPRESSURE: 380320 53.83 -59.1526 -33.7357 -189.011 -233.826 -127.87 -95.1585 -38.6817 -211.407 PRESSAVG: 380320 9.43571 43.0673 -76.6989 -1.07598 -123.307 -78.8916 -73.4583 32.3006 147.426 GPRESSAVG: 380320 8.30832 49.7753 -89.3212 -12.8269 -123.06 -75.9048 -71.3286 33.7627 149.457 TIMING: 380320 CPU: 1151.58, 0.00300025/step Wall: 1151.58, 0.00300026/step, 0.0997418 hours remaining, 205.589844 MB of memory in use. ENERGY: 380320 740.8830 2103.2181 2000.6198 107.9737 -205463.5494 17523.1465 117.3800 0.0000 34308.6299 -148561.6984 299.6258 -182870.3283 -148466.7478 300.3375 -162.6068 -130.4676 558431.3482 11.1848 11.5682 PRESSURE: 380360 -9.75621 114.282 64.9985 91.9039 137.661 245.735 -62.6504 227.99 103.783 GPRESSURE: 380360 117.965 62.5271 55.9499 175.798 105.93 282.888 -39.3049 232.26 112.529 PRESSAVG: 380360 -21.8763 80.0703 0.144625 43.0587 -136.03 64.0727 -85.9647 92.3392 141.278 GPRESSAVG: 380360 -25.2924 69.5823 -0.728577 58.034 -128.378 66.1748 -82.4404 97.6892 136.537 TIMING: 380360 CPU: 1151.69, 0.0029728/step Wall: 1151.69, 0.0029728/step, 0.0987962 hours remaining, 205.792969 MB of memory in use. ENERGY: 380360 714.0964 2089.2603 1979.3154 120.4993 -205990.7191 17935.1422 115.2797 0.0000 34519.7512 -148517.3746 301.4696 -183037.1258 -148414.6774 299.9392 77.2292 112.1412 557576.3837 -5.5427 -5.7113 LDB: ============= START OF LOAD BALANCING ============== 1155.16 LDB: Largest compute 4820 load 0.028779 is 24.4% of average load 0.117900 LDB: Average compute 0.001714 is 1.5% of average load 0.117900 LDB: TIME 1155.16 LOAD: AVG 0.1179 MAX 0.161755 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.793 MB LDB: TIME 1155.17 LOAD: AVG 0.1179 MAX 0.161755 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: TIME 1155.17 LOAD: AVG 0.1179 MAX 0.161755 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1155.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1155.17 PRESSURE: 380400 -275.637 213.46 125.826 227.771 -37.6971 121.747 17.0481 68.0478 -307.219 GPRESSURE: 380400 -303.54 141.97 44.438 240.176 -2.78333 130.611 28.7172 85.618 -221.814 PRESSAVG: 380400 -55.6497 198.507 159.968 186.58 24.6521 52.6998 26.524 3.07944 -14.1162 GPRESSAVG: 380400 -53.3769 198.737 164.382 180.876 18.5013 46.5399 16.4564 8.96846 -9.8859 TIMING: 380400 CPU: 1151.82, 0.00315638/step Wall: 1151.82, 0.00315639/step, 0.104862 hours remaining, 207.128906 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: 380400 730.9113 2037.5233 1993.7893 116.2762 -205517.2932 17500.9778 114.5672 0.0000 34451.9489 -148571.2991 300.8774 -183023.2481 -148467.3002 301.0443 -206.8510 -176.0457 558087.7495 -15.0379 -14.9205 PRESSURE: 380440 164.086 67.6051 158.37 140.822 59.6787 -83.9565 82.4563 -111.73 103.079 GPRESSURE: 380440 171.557 50.7455 175.561 105.293 110.591 -46.4996 140.106 -71.3532 138.901 PRESSAVG: 380440 19.0807 165.012 148.777 210.136 36.8685 111.722 55.3916 88.5722 -40.7366 GPRESSAVG: 380440 13.7169 161.358 155.594 213.936 39.2022 123.48 47.2704 89.6849 -38.263 TIMING: 380440 CPU: 1151.94, 0.00291828/step Wall: 1151.94, 0.00291828/step, 0.0969192 hours remaining, 207.332031 MB of memory in use. ENERGY: 380440 761.9007 2126.4680 1982.5991 120.4470 -206196.5389 18028.4265 113.3488 0.0000 34497.2343 -148566.1145 301.2729 -183063.3487 -148473.8933 300.9160 108.9477 140.3495 557151.8043 5.0709 4.8854 PRESSURE: 380480 95.201 -158.969 -76.3546 -46.2548 -137.437 101.267 -76.2234 83.3714 51.145 GPRESSURE: 380480 124.232 -223.273 -53.5261 -25.1245 -118.393 134.687 -63.5438 34.2339 102.581 PRESSAVG: 380480 31.0726 -128.317 -22.2472 -26.327 -69.9377 32.6413 -53.4255 1.19841 -24.7282 GPRESSAVG: 380480 34.7121 -129.575 -32.5919 -23.2615 -72.4222 16.2957 -39.5232 6.08432 -25.484 TIMING: 380480 CPU: 1152.06, 0.00293999/step Wall: 1152.06, 0.00293999/step, 0.0976078 hours remaining, 207.332031 MB of memory in use. ENERGY: 380480 755.3296 2063.9885 2003.0632 122.9490 -205870.6777 17737.3404 116.8461 0.0000 34493.3175 -148577.8433 301.2387 -183071.1608 -148481.4830 300.4280 2.9695 36.1400 557548.6802 -21.1978 -21.0647 PRESSURE: 380520 -327.259 -8.81651 -226.325 85.6779 -173.923 -58.1338 -119.294 -80.8516 -356.81 GPRESSURE: 380520 -316.847 -57.7424 -356.12 73.4541 -103.764 -91.3698 -91.0834 -41.8622 -342.348 PRESSAVG: 380520 -67.1686 -137.714 -145.356 -30.6047 23.8162 -44.1814 -94.3432 -70.9223 -0.00884364 GPRESSAVG: 380520 -67.3062 -133.309 -140.387 -33.5836 25.1555 -35.2108 -89.4444 -83.0851 -2.47451 TIMING: 380520 CPU: 1152.17, 0.00294441/step Wall: 1152.17, 0.00294441/step, 0.0977216 hours remaining, 207.332031 MB of memory in use. ENERGY: 380520 765.5190 2105.7026 1992.4072 100.6976 -205764.0616 17567.6204 121.2379 0.0000 34479.5689 -148631.3080 301.1187 -183110.8770 -148529.4969 299.8369 -285.9977 -254.3193 557899.3965 -14.4537 -14.8751 PRESSURE: 380560 20.3019 33.9046 -117.619 39.0479 301.298 47.7962 9.96308 45.3365 154.62 GPRESSURE: 380560 30.8662 -37.4594 -157.235 21.8788 338.604 -22.199 19.2184 113.497 200.618 PRESSAVG: 380560 -5.55742 -24.5786 -143.337 25.1642 105.56 25.4523 -12.2899 15.9672 -129.704 GPRESSAVG: 380560 -4.4943 -27.742 -142.497 27.4832 108.388 25.9832 -23.8934 15.5796 -132.695 TIMING: 380560 CPU: 1152.29, 0.00296281/step Wall: 1152.29, 0.0029628/step, 0.0982992 hours remaining, 207.332031 MB of memory in use. ENERGY: 380560 747.5165 2065.6930 1999.8090 102.6127 -205789.7611 17871.6685 116.6707 0.0000 34262.1612 -148623.6296 299.2200 -182885.7907 -148525.0208 300.6716 158.7400 190.0294 556720.1502 -9.9007 -9.6006 PRESSURE: 380600 179.691 32.448 -147.541 -23.9874 205.838 116.322 -73.0311 114.542 151.466 GPRESSURE: 380600 171.322 -33.1157 -140.801 -35.1771 282.874 105.925 -11.1899 101.271 170.089 PRESSAVG: 380600 -57.363 31.2223 -68.3541 3.23808 -45.406 38.1931 21.6031 28.9461 101.409 GPRESSAVG: 380600 -56.9845 30.5994 -67.4064 -0.217493 -48.7684 47.6411 22.4935 30.9241 103.221 TIMING: 380600 CPU: 1152.41, 0.00290706/step Wall: 1152.41, 0.00290707/step, 0.0964177 hours remaining, 207.332031 MB of memory in use. ENERGY: 380600 775.5155 2084.1674 1972.5145 101.9790 -206250.5964 18000.0294 114.2059 0.0000 34639.6557 -148562.5291 302.5167 -183202.1848 -148465.5110 300.4078 178.9981 208.0952 555891.6645 -0.4533 -0.8440 PRESSURE: 380640 61.6098 -143.061 -146.64 -162.571 23.2665 -154.65 -79.3402 -90.7923 -90.7941 GPRESSURE: 380640 67.7115 -43.3762 -195.411 -223.361 134.759 -160.154 -51.2842 -33.2002 -110.343 PRESSAVG: 380640 45.5148 5.62909 -160.21 -38.3407 0.488426 -3.04721 -79.6244 24.1618 -97.0669 GPRESSAVG: 380640 44.7969 14.5066 -159.614 -34.4616 0.397708 -1.28578 -73.3071 17.1256 -96.1372 TIMING: 380640 CPU: 1152.53, 0.00297725/step Wall: 1152.53, 0.00297725/step, 0.0987124 hours remaining, 207.332031 MB of memory in use. ENERGY: 380640 728.8320 2043.1930 1984.6089 119.5905 -205731.0913 17764.0398 118.6308 0.0000 34379.8656 -148592.3308 300.2479 -182972.1963 -148493.4899 301.1079 -1.9726 30.7091 556381.3115 -17.0212 -16.9809 PRESSURE: 380680 -102.678 -164.833 -47.5178 -144.256 -18.5309 -16.547 -76.3712 38.7062 -250.241 GPRESSURE: 380680 -49.7021 -91.4489 21.8907 -161.031 -5.21114 -25.3771 -112.724 -27.5998 -225.561 PRESSAVG: 380680 61.5795 -173.003 -87.8731 -161.251 0.144653 -87.8485 -77.9253 -22.5141 -78.7794 GPRESSAVG: 380680 60.8505 -172.382 -80.962 -164.806 0.258674 -94.0414 -85.0378 -24.5456 -79.1689 TIMING: 380680 CPU: 1152.65, 0.00296372/step Wall: 1152.65, 0.00296372/step, 0.0982309 hours remaining, 207.332031 MB of memory in use. ENERGY: 380680 739.5573 2092.4064 1980.4635 114.4229 -206045.4249 17698.6851 116.5346 0.0000 34692.7884 -148610.5667 302.9808 -183303.3552 -148503.9721 300.7737 -123.8167 -93.4914 556712.6033 -5.6851 -6.0199 PRESSURE: 380720 -71.7377 -19.7571 -27.1323 7.19539 -14.0909 36.8607 -63.2382 46.1359 -0.57446 GPRESSURE: 380720 -79.711 -4.50208 -33.1676 25.9383 60.6188 78.2312 -31.5933 -26.8067 13.9935 PRESSAVG: 380720 -68.4727 -124.251 -47.3729 -98.4212 37.0634 44.1716 -75.2755 91.461 -77.5047 GPRESSAVG: 380720 -70.2151 -132.64 -51.856 -99.5927 41.2894 39.4907 -74.1213 94.4798 -80.747 TIMING: 380720 CPU: 1152.76, 0.00293687/step Wall: 1152.76, 0.00293687/step, 0.0973083 hours remaining, 207.332031 MB of memory in use. ENERGY: 380720 738.5449 2124.8234 1976.7525 95.8540 -205695.0318 17628.1994 112.0635 0.0000 34319.1790 -148699.6150 299.7179 -183018.7940 -148605.9961 299.4750 -28.8010 -1.6996 557389.4013 -36.3047 -36.5576 PRESSURE: 380760 -364.469 -129.768 9.33533 -118.904 117.929 -128.91 -145.73 -199.233 -185.305 GPRESSURE: 380760 -373.038 -94.5573 -4.87544 -124.357 131.862 -173.123 -159.846 -106.902 -103.959 PRESSAVG: 380760 -39.9224 -18.1869 -15.9066 0.920358 78.3576 10.7538 -114.431 -39.5874 -25.3732 GPRESSAVG: 380760 -39.4665 -24.3832 -10.2645 -6.48512 77.923 5.30023 -123.841 -31.7302 -24.3608 TIMING: 380760 CPU: 1152.88, 0.00292772/step Wall: 1152.88, 0.00292772/step, 0.0969726 hours remaining, 207.332031 MB of memory in use. ENERGY: 380760 746.0389 2093.8612 2005.6464 110.8265 -205474.2110 17427.5185 101.5546 0.0000 34355.5412 -148633.2238 300.0355 -182988.7650 -148543.6472 299.7646 -143.9484 -115.0448 557769.5185 4.3540 4.6986 PRESSURE: 380800 -126.242 -47.2572 -10.7353 -45.5748 182.809 89.4188 -85.8888 -19.3081 -153.391 GPRESSURE: 380800 -67.8752 -137.971 -30.9478 51.7385 191.955 17.3515 -100.704 -2.53723 -129.836 PRESSAVG: 380800 -131.033 23.5586 19.1858 28.5793 107.201 53.6848 -113.886 -40.5245 16.4542 GPRESSAVG: 380800 -130.457 25.412 3.07108 40.55 98.6077 62.8567 -95.0666 -45.9584 25.6845 TIMING: 380800 CPU: 1153, 0.00295744/step Wall: 1153, 0.00295744/step, 0.0979242 hours remaining, 207.332031 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: 380800 775.8144 2123.0653 1978.8800 108.7876 -205729.2673 17808.0855 111.0051 0.0000 34268.0604 -148555.5690 299.2715 -182823.6294 -148458.2262 299.7810 -32.2745 -1.9187 558012.4074 -2.4593 -2.0548 PRESSURE: 380840 -162.749 82.1063 -150.475 73.1638 -176.235 -101.108 -170.273 -91.5749 -163.996 GPRESSURE: 380840 -176.421 108.905 -210.16 152.238 -109.857 -136.547 -206.3 37.6328 -120.074 PRESSAVG: 380840 -97.3932 131.451 -5.48216 126.778 155.75 -34.589 -42.3203 -93.6828 -60.9534 GPRESSAVG: 380840 -99.0623 137.401 -5.80497 115.891 161.962 -35.3383 -48.2773 -95.2115 -65.2765 TIMING: 380840 CPU: 1153.12, 0.00297884/step Wall: 1153.12, 0.00297884/step, 0.0985995 hours remaining, 207.382812 MB of memory in use. ENERGY: 380840 752.6465 2038.9495 1976.1317 113.6613 -205626.7804 17439.0290 117.3523 0.0000 34624.5662 -148564.4437 302.3849 -183189.0099 -148462.9807 299.7580 -167.6600 -135.4506 557721.4402 -0.8656 -0.7924 PRESSURE: 380880 -490.888 33.8148 -193.892 53.6151 -100.384 -249.392 -92.6178 -202.372 -271.635 GPRESSURE: 380880 -447.755 37.1819 -224.089 104.852 -45.7112 -232.263 -64.8252 -170.596 -271.625 PRESSAVG: 380880 10.312 82.2529 -139.178 85.994 53.8439 -179.318 -93.1831 -140.301 -38.8496 GPRESSAVG: 380880 10.3087 79.9821 -127.558 93.9301 55.7041 -176.639 -93.8733 -143.856 -40.8467 TIMING: 380880 CPU: 1153.23, 0.00289149/step Wall: 1153.23, 0.00289149/step, 0.0956761 hours remaining, 207.382812 MB of memory in use. ENERGY: 380880 744.3497 2118.2051 1981.5026 114.5115 -205348.3958 17452.4268 117.6464 0.0000 34289.2806 -148530.4732 299.4568 -182819.7538 -148431.4372 300.2096 -287.6357 -255.0304 558217.7229 8.4354 8.3887 PRESSURE: 380920 192.809 -233.193 198.114 -175.711 -637.773 8.73647 321.321 25.7034 -209.275 GPRESSURE: 380920 191.695 -208.599 158.727 -200.585 -639.41 -1.65199 321.907 -12.7416 -122.221 PRESSAVG: 380920 -31.2392 -27.6681 63.9021 8.35411 -177.611 -44.3623 186.838 -26.5984 83.1852 GPRESSAVG: 380920 -25.1329 -22.2624 64.0849 8.20743 -183.588 -48.7176 172.872 -26.1132 82.9573 TIMING: 380920 CPU: 1153.35, 0.00290056/step Wall: 1153.35, 0.00290056/step, 0.0959442 hours remaining, 207.382812 MB of memory in use. ENERGY: 380920 740.0643 2078.2724 1965.3622 104.5787 -205389.3621 17397.8822 110.8664 0.0000 34491.1322 -148501.2037 301.2196 -182992.3359 -148402.8584 299.5017 -218.0799 -189.9787 557772.1657 -41.8884 -41.9212 PRESSURE: 380960 21.4676 -121.743 -3.57012 -91.9427 -298.661 -103.078 66.7342 -108.007 26.2314 GPRESSURE: 380960 35.1301 -22.9445 65.2222 -85.597 -226.199 -178.5 -32.4453 -97.04 29.4398 PRESSAVG: 380960 164.429 -150.36 49.0472 -105.993 -164.473 121.383 142.027 138.33 52.8411 GPRESSAVG: 380960 163.34 -147.705 48.8777 -112.831 -163.647 119.244 153.672 144.976 53.4983 TIMING: 380960 CPU: 1153.47, 0.00291698/step Wall: 1153.47, 0.00291698/step, 0.0964546 hours remaining, 207.382812 MB of memory in use. ENERGY: 380960 701.2126 2098.4461 1960.1013 114.1274 -205420.7515 17521.9837 115.5433 0.0000 34347.5674 -148561.7697 299.9658 -182909.3371 -148470.9689 300.1952 -83.6540 -53.8764 556731.7378 17.5988 17.7305 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 381000 WRITING COORDINATES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART COORDINATES PRESSURE: 381000 -97.4412 76.7219 74.6749 100.536 -226.469 34.1251 151.708 30.771 -275.718 GPRESSURE: 381000 -88.8268 99.3655 154.258 90.786 -176.555 -27.772 129.796 77.9664 -239.963 PRESSAVG: 381000 191.083 -13.5303 70.3312 18.748 -71.7608 -5.65781 152.481 -19.3431 -78.3639 GPRESSAVG: 381000 189.99 -11.5757 71.1775 15.9506 -70.1208 0.444312 154.956 -22.1409 -77.6196 TIMING: 381000 CPU: 1153.62, 0.00390585/step Wall: 1153.62, 0.00390585/step, 0.12911 hours remaining, 207.507812 MB of memory in use. ENERGY: 381000 707.7693 2063.8041 1952.4933 122.4295 -205534.6086 17445.8655 118.6995 0.0000 34556.7244 -148566.8230 301.7925 -183123.5474 -148478.2028 300.6379 -199.8758 -168.4480 556652.0988 13.6528 14.0832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 381000 WRITING VELOCITIES TO RESTART FILE AT STEP 381000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 381040 220.573 113.713 -18.4811 115.275 -49.4127 -86.3641 14.2436 -126.764 -104.015 GPRESSURE: 381040 269.576 128.638 -38.4831 151.434 -44.2725 -103.675 38.9607 -166.304 -51.7194 PRESSAVG: 381040 141.625 19.2067 42.686 33.7709 60.0693 87.9286 82.3246 86.8633 -32.9709 GPRESSAVG: 381040 137.063 12.8944 44.1374 39.9769 62.3885 86.1181 71.5663 84.2977 -29.3824 TIMING: 381040 CPU: 1153.75, 0.00310323/step Wall: 1153.75, 0.00310323/step, 0.102544 hours remaining, 207.507812 MB of memory in use. ENERGY: 381040 693.9739 2063.6171 1980.2917 115.2569 -205682.3462 17625.7712 118.3957 0.0000 34439.9951 -148645.0447 300.7730 -183085.0397 -148548.2389 301.9029 22.3819 57.8612 555294.3328 56.2412 56.6896 PRESSURE: 381080 14.1965 -172.883 116.616 -185.956 -161.421 51.6548 144.362 -20.0395 205.081 GPRESSURE: 381080 70.2999 -237.695 28.3925 -139.061 -120.141 38.9664 158.483 54.6915 209.055 PRESSAVG: 381080 81.0346 -66.4817 -51.4861 -76.329 -76.9494 -80.9646 -14.4665 -140.246 -6.61198 GPRESSAVG: 381080 75.3574 -72.8246 -58.5536 -77.1863 -72.6457 -76.1132 -7.18652 -146.854 -5.7657 TIMING: 381080 CPU: 1153.86, 0.0029607/step Wall: 1153.86, 0.0029607/step, 0.0978019 hours remaining, 207.507812 MB of memory in use. ENERGY: 381080 733.2518 2085.4871 1975.7162 110.8943 -205802.0771 17745.0321 121.0240 0.0000 34364.9517 -148665.7199 300.1177 -183030.6716 -148570.1017 300.3560 19.2857 53.0713 554861.0468 -0.8422 -1.0180 PRESSURE: 381120 -5.27029 223.575 -95.3353 211.373 143.038 -20.9257 -4.03905 -41.557 108.478 GPRESSURE: 381120 24.9253 186 -124.609 316.969 189.699 108.199 43.3178 -16.7652 118.472 PRESSAVG: 381120 -69.8709 44.6195 26.6912 34.1354 121.206 30.9034 82.9366 -30.9574 -56.4704 GPRESSAVG: 381120 -67.359 53.1914 37.306 32.5188 118.92 23.6965 74.9106 -21.6631 -57.3439 TIMING: 381120 CPU: 1153.98, 0.00294137/step Wall: 1153.98, 0.00294137/step, 0.0971305 hours remaining, 207.507812 MB of memory in use. ENERGY: 381120 753.8350 2113.9475 1985.6332 113.5155 -205968.3007 17836.0545 116.4097 0.0000 34312.5300 -148736.3752 299.6599 -183048.9053 -148641.7849 300.0895 82.0820 111.0321 553979.9240 -1.7117 -1.9277 PRESSURE: 381160 -129.501 4.06661 -157.496 -78.4054 162.417 1.5298 -128.862 35.8342 -242.191 GPRESSURE: 381160 -62.4152 2.89445 -164.49 -36.4352 188.189 -62.6964 -84.1364 89.7057 -236.568 PRESSAVG: 381160 -6.90318 126.798 -79.9391 79.2345 105.775 11.8328 -23.2831 14.6901 8.57859 GPRESSAVG: 381160 -2.16383 121.012 -101.102 89.3799 100.755 14.9866 -10.9012 11.98 9.12094 TIMING: 381160 CPU: 1154.1, 0.00293247/step Wall: 1154.1, 0.00293247/step, 0.096804 hours remaining, 207.507812 MB of memory in use. ENERGY: 381160 763.5510 2104.0619 1973.7567 103.7580 -205382.4846 17388.1607 118.1969 0.0000 34252.3569 -148678.6425 299.1344 -182930.9994 -148577.2718 299.6465 -69.7586 -36.9312 555438.8857 35.8167 35.9041 PRESSURE: 381200 -474.528 -117.777 -156.574 -267.918 -124.612 113.657 -69.1678 149.017 -403.529 GPRESSURE: 381200 -434.068 -104.765 -200.291 -254.494 -110.111 49.1938 -14.657 176.43 -376.237 PRESSAVG: 381200 -15.1417 3.05953 -143.954 -111.596 200.331 -54.5172 -92.2614 2.22617 -171.044 GPRESSAVG: 381200 -16.2368 6.4991 -142.876 -111.801 197.922 -58.5801 -89.1012 7.8204 -168.872 TIMING: 381200 CPU: 1154.22, 0.00291347/step Wall: 1154.22, 0.00291347/step, 0.0961445 hours remaining, 207.507812 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: 381200 745.4020 2143.1817 2006.6100 114.0199 -205438.5920 17441.7747 114.4633 0.0000 34231.7625 -148641.3778 298.9545 -182873.1403 -148545.7664 300.8026 -334.2230 -306.8054 556696.0396 4.7150 4.2710 PRESSURE: 381240 202.95 279.247 -37.3582 154.557 199.742 222.714 -31.9432 268.353 -44.0442 GPRESSURE: 381240 254.245 300.422 -47.9183 173.944 260.944 213.97 -53.8682 249.869 -71.1784 PRESSAVG: 381240 31.7655 90.6748 -9.58521 -63.7717 75.8692 92.5447 47.0811 120.047 -206.469 GPRESSAVG: 381240 31.5836 92.1112 6.38382 -74.7994 79.2573 102.483 45.1732 118.644 -210.337 TIMING: 381240 CPU: 1154.33, 0.00293356/step Wall: 1154.33, 0.00293356/step, 0.0967747 hours remaining, 207.507812 MB of memory in use. ENERGY: 381240 675.7847 2084.6931 1999.3359 115.3994 -206174.6731 17853.5933 115.9784 0.0000 34575.5020 -148754.3863 301.9565 -183329.8882 -148658.6354 300.8063 119.5492 148.0035 555943.8064 -32.9447 -33.1654 PRESSURE: 381280 -3.35138 -117.485 24.1775 -214.739 259.042 47.8097 -32.3519 101.964 5.6343 GPRESSURE: 381280 92.5898 -101.525 12.7012 -225.906 255.223 101.849 -50.2688 55.744 12.1708 PRESSAVG: 381280 157.638 131.849 7.09409 25.5281 72.8241 105.5 -23.9336 161.452 -105.078 GPRESSAVG: 381280 163.888 126.599 2.08389 25.4415 71.6012 93.3462 -33.2298 156.823 -108.875 TIMING: 381280 CPU: 1154.45, 0.00291555/step Wall: 1154.45, 0.00291555/step, 0.0961483 hours remaining, 207.507812 MB of memory in use. ENERGY: 381280 755.4459 2052.9789 1979.8319 110.2013 -206370.7105 17966.2790 118.6983 0.0000 34609.2592 -148778.0160 302.2513 -183387.2752 -148678.7937 301.1463 87.1082 119.9944 555748.4637 41.7946 42.2045 PRESSURE: 381320 -241.51 80.0908 100.778 40.95 -212.128 63.5313 2.24933 124.792 -308.979 GPRESSURE: 381320 -231.725 86.752 216.395 28.0085 -189.561 -19.946 -20.2399 139.529 -231.802 PRESSAVG: 381320 -55.4095 20.5582 132.737 -47.4925 116.758 71.5206 56.9871 115.792 -205.391 GPRESSAVG: 381320 -55.9293 30.5389 121.946 -43.63 118.458 70.1794 79.4708 112.926 -206.428 TIMING: 381320 CPU: 1154.57, 0.00292546/step Wall: 1154.57, 0.00292546/step, 0.0964428 hours remaining, 207.507812 MB of memory in use. ENERGY: 381320 736.4654 2067.8790 1984.9708 113.9750 -205690.0592 17402.3834 115.9509 0.0000 34508.3122 -148760.1226 301.3697 -183268.4348 -148662.5945 300.8615 -254.2056 -217.6958 556643.7018 -48.0143 -47.9664 PRESSURE: 381360 89.7404 12.4405 1.61421 40.2816 -123.781 21.8963 -131.302 101.376 -79.7791 GPRESSURE: 381360 71.8253 15.4796 40.4708 126.598 -49.0215 -9.65687 -154.173 112.331 -40.5951 PRESSAVG: 381360 -8.18585 -42.7609 12.1038 -46.4839 78.2945 68.3504 -108.652 141.772 12.6521 GPRESSAVG: 381360 -10.174 -48.7502 30.3907 -42.4371 77.4057 68.0919 -128.474 149.147 14.9801 TIMING: 381360 CPU: 1154.68, 0.00290452/step Wall: 1154.68, 0.00290452/step, 0.0957202 hours remaining, 207.507812 MB of memory in use. ENERGY: 381360 759.7519 2077.1216 2001.6247 118.5031 -206207.1229 17708.6345 117.5783 0.0000 34665.7232 -148758.1854 302.7444 -183423.9087 -148664.3606 300.7238 -37.9398 -5.9305 554796.4356 27.5869 27.4039 PRESSURE: 381400 -118.021 -90.6716 49.9891 -28.6639 86.5596 299.069 -55.2034 282.685 -106.601 GPRESSURE: 381400 -104.682 -110.81 91.9567 21.3643 120.509 295.095 -43.1377 216.252 -60.3414 PRESSAVG: 381400 28.464 -66.1439 75.4907 -14.5926 -75.0335 -39.4168 -62.139 1.8081 83.5011 GPRESSAVG: 381400 28.607 -52.6783 63.4474 -19.2603 -72.5454 -38.1558 -55.0658 -2.62185 80.7679 TIMING: 381400 CPU: 1154.8, 0.00291889/step Wall: 1154.8, 0.00291889/step, 0.0961611 hours remaining, 207.507812 MB of memory in use. ENERGY: 381400 743.7284 2072.2282 1990.7360 113.2901 -206150.1583 17862.3435 110.4640 0.0000 34460.4576 -148796.9106 300.9517 -183257.3682 -148699.7019 300.8935 -46.0208 -14.8381 556058.0939 12.3105 12.2765 PRESSURE: 381440 334.083 44.4901 8.81809 83.6396 -269.859 -143.803 -3.70137 -112.052 119.911 GPRESSURE: 381440 331.911 50.3868 37.6839 27.8414 -212.79 -162.757 -38.4929 -82.0099 157.548 PRESSAVG: 381440 109.398 -21.5931 33.3226 28.9752 -171.473 161.75 -21.2814 141.721 30.0628 GPRESSAVG: 381440 105.047 -38.365 39.8647 29.0164 -169.552 165.927 -27.2826 140.213 31.7202 TIMING: 381440 CPU: 1154.92, 0.00290607/step Wall: 1154.92, 0.00290607/step, 0.0957066 hours remaining, 207.507812 MB of memory in use. ENERGY: 381440 700.9552 2088.0362 2008.7584 113.9930 -205816.8835 17734.6667 106.6071 0.0000 34355.6684 -148708.1986 300.0366 -183063.8669 -148605.3477 300.3086 61.3781 92.2230 556220.6072 -10.6706 -10.9284 PRESSURE: 381480 1.34203 135.76 -34.9353 194.153 -11.5403 -65.8301 33.2716 62.5441 -110.474 GPRESSURE: 381480 86.6014 164.53 49.999 190.924 3.22439 -82.0742 11.6273 144.15 -112.77 PRESSAVG: 381480 24.5386 27.094 4.93937 83.1425 -73.8799 -204.445 36.9869 -104.307 -8.09221 GPRESSAVG: 381480 30.7206 30.8367 -3.9618 84.5556 -79.7356 -204.588 41.8293 -103.096 -8.28064 TIMING: 381480 CPU: 1155.03, 0.00288371/step Wall: 1155.03, 0.00288371/step, 0.0949381 hours remaining, 207.507812 MB of memory in use. ENERGY: 381480 721.5371 2069.6211 1974.2201 127.6890 -205858.9884 17730.5667 115.6040 0.0000 34361.9129 -148757.8375 300.0911 -183119.7504 -148665.6255 299.6598 -40.2240 -7.6482 556958.1693 -19.1445 -19.0986 PRESSURE: 381520 -273.552 128.303 119.004 158.821 -24.8963 -254.077 187.424 -170.182 -9.66077 GPRESSURE: 381520 -242.359 -11.6649 74.6519 207.281 27.6714 -308.711 157.357 -194.811 8.28251 PRESSAVG: 381520 77.3558 -0.186583 -38.6594 47.7605 102.733 -95.0575 13.0153 10.4539 -39.9461 GPRESSAVG: 381520 72.8834 -6.34346 -40.307 48.4872 103.79 -97.7492 10.4784 19.7469 -36.9793 TIMING: 381520 CPU: 1155.15, 0.00293249/step Wall: 1155.15, 0.00293249/step, 0.0965116 hours remaining, 207.507812 MB of memory in use. ENERGY: 381520 721.1550 2108.0132 1983.1709 115.2821 -205636.8755 17566.4393 115.9062 0.0000 34263.1068 -148763.8021 299.2282 -183026.9088 -148667.9398 300.0592 -102.7030 -68.8017 557442.9380 46.7142 46.5648 PRESSURE: 381560 -132.991 117.448 -390.853 79.5677 -42.3567 -316.134 -243.816 -159.075 -142.116 GPRESSURE: 381560 -70.2689 147.364 -320.886 124.604 -37.5946 -350.303 -190.148 -120.857 -99.7128 PRESSAVG: 381560 -121.349 30.4313 -83.6572 29.326 7.05563 -148.383 17.6701 -46.5747 -4.06375 GPRESSAVG: 381560 -117.043 30.7525 -68.6929 28.6125 7.88913 -148.86 12.5726 -56.0057 -8.55526 TIMING: 381560 CPU: 1155.27, 0.00293831/step Wall: 1155.27, 0.00293831/step, 0.0966703 hours remaining, 207.507812 MB of memory in use. ENERGY: 381560 780.9477 2138.6716 1976.1814 121.9147 -206067.2375 17779.1404 119.8878 0.0000 34407.4572 -148743.0366 300.4889 -183150.4938 -148655.7610 299.6591 -105.8213 -69.1921 557103.1184 -39.4522 -39.2364 PRESSURE: 381600 -45.4572 352.215 -50.117 261.695 170.284 -91.1554 110.313 128.788 -49.0646 GPRESSURE: 381600 -17.7976 392.815 -107.322 114.999 235.7 -91.6009 68.9585 126.887 -35.6105 PRESSAVG: 381600 -51.6468 157.327 -222.645 79.9587 33.943 -176.128 -57.7945 38.2986 16.2101 GPRESSAVG: 381600 -55.9507 161.519 -225.208 81.044 40.08 -170.129 -57.2516 39.4406 14.2662 TIMING: 381600 CPU: 1155.38, 0.0029614/step Wall: 1155.38, 0.0029614/step, 0.097397 hours remaining, 207.507812 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: 381600 728.1467 2034.4759 2000.6539 113.2196 -206071.2873 17955.3101 116.7998 0.0000 34335.1264 -148787.5548 299.8572 -183122.6813 -148686.0805 300.0389 25.2542 60.7638 557541.9331 -0.4979 -0.5348 PRESSURE: 381640 -62.5067 108.724 -279.525 23.7566 193.414 -128.37 -105.274 10.8075 -52.1323 GPRESSURE: 381640 4.35651 39.3327 -294.056 1.43212 170.729 -219.348 -60.1783 93.6183 8.29202 PRESSAVG: 381640 -26.3838 150.341 -259.916 61.0948 112.369 -49.4442 -82.7085 132.675 -8.23855 GPRESSAVG: 381640 -30.1948 148.859 -255.534 60.3519 106.353 -62.4358 -82.5862 126.744 2.86285 TIMING: 381640 CPU: 1155.5, 0.00294168/step Wall: 1155.5, 0.00294168/step, 0.096716 hours remaining, 207.507812 MB of memory in use. ENERGY: 381640 736.5347 2126.0021 1973.7180 105.1395 -206447.2863 17964.7346 112.0391 0.0000 34617.2225 -148811.8959 302.3208 -183429.1184 -148710.3103 300.6242 26.2584 61.1259 556988.2958 25.9156 26.3405 PRESSURE: 381680 131.776 -53.7699 -79.5352 -64.6588 -116.359 237.356 -36.9836 304.899 510.401 GPRESSURE: 381680 153.312 -110.204 -128.594 -11.4185 -75.1304 214.446 -18.819 182.486 543.576 PRESSAVG: 381680 -34.9074 3.10397 -152.123 -45.7366 88.1836 7.10537 -47.8556 104.924 69.5748 GPRESSAVG: 381680 -28.6703 0.959838 -165.483 -45.7517 88.3451 11.5622 -43.8248 114.045 63.9456 TIMING: 381680 CPU: 1155.62, 0.00293803/step Wall: 1155.62, 0.00293803/step, 0.0965633 hours remaining, 207.507812 MB of memory in use. ENERGY: 381680 745.6597 2076.5331 1994.0571 102.4359 -206330.9192 18062.6750 119.9749 0.0000 34447.7920 -148781.7914 300.8411 -183229.5834 -148691.4855 300.6986 175.2729 207.2525 556707.4183 40.9503 41.2068 PRESSURE: 381720 -202.679 -120.332 51.5654 -104.966 -374.882 137.25 -34.7253 158.557 -231.159 GPRESSURE: 381720 -132.131 -84.2537 -11.54 -93.8156 -392.726 97.7884 8.15063 172.421 -175.591 PRESSAVG: 381720 -48.2133 -39.7374 -53.9001 -38.4938 -64.5327 8.61875 -61.7749 58.0553 126.294 GPRESSAVG: 381720 -49.9617 -27.3175 -46.6297 -48.9074 -57.8328 3.01044 -61.5604 68.3702 121.396 TIMING: 381720 CPU: 1155.74, 0.00290946/step Wall: 1155.74, 0.00290946/step, 0.0955918 hours remaining, 207.507812 MB of memory in use. ENERGY: 381720 781.2172 2063.3738 2004.4191 103.3425 -205502.0738 17327.8533 130.7032 0.0000 34319.3997 -148771.7650 299.7199 -183091.1647 -148664.1041 300.3028 -269.5734 -233.4826 557415.5735 4.5159 4.5339 PRESSURE: 381760 99.3985 -37.6043 48.0683 24.1623 -151.022 297.569 -102.495 242.798 167.693 GPRESSURE: 381760 96.4131 -57.8008 144.128 41.2232 -55.2642 341.121 -216.244 220.991 176.998 PRESSAVG: 381760 -25.967 -39.1884 123.356 3.47942 -41.1961 141.852 -4.11117 120.853 -42.7599 GPRESSAVG: 381760 -29.8898 -48.7242 116.523 11.1105 -49.4458 153.074 -7.02541 108.575 -31.0993 TIMING: 381760 CPU: 1155.85, 0.00292689/step Wall: 1155.85, 0.00292689/step, 0.096132 hours remaining, 207.507812 MB of memory in use. ENERGY: 381760 731.4342 2070.7338 1979.2350 119.2346 -205933.8785 17655.1986 111.3869 0.0000 34505.6403 -148761.0151 301.3463 -183266.6555 -148665.7176 300.5976 38.6897 72.7155 556780.5218 -36.6410 -36.8116 PRESSURE: 381800 -113.575 -162.516 299.034 -152.728 -315.82 82.2422 22.3317 -100.004 -174.532 GPRESSURE: 381800 -47.3105 -184.947 414.375 -164.858 -286.082 58.5674 -78.4153 -52.3892 -171.272 PRESSAVG: 381800 33.3766 -69.704 236.91 -34.4891 -150.729 99.9139 13.9222 -6.47848 165.269 GPRESSAVG: 381800 33.5161 -71.781 249.596 -32.8259 -150.106 86.3878 9.00409 -2.51317 162.16 TIMING: 381800 CPU: 1155.97, 0.00292454/step Wall: 1155.97, 0.00292455/step, 0.0960226 hours remaining, 207.507812 MB of memory in use. ENERGY: 381800 733.8322 2113.8016 1993.6411 102.2115 -205473.3513 17458.6412 112.1195 0.0000 34170.0749 -148789.0292 298.4158 -182959.1041 -148689.0339 299.0984 -201.3089 -168.2214 558184.8067 15.9720 15.1903 PRESSURE: 381840 -115.909 7.38187 287.833 -16.6368 -360.012 175.253 -4.16325 8.18994 -116.677 GPRESSURE: 381840 -115.982 -13.3042 281.415 10.8381 -286.46 216.318 31.8748 -8.76537 -99.1487 PRESSAVG: 381840 65.4097 -52.292 210.122 -46.3023 -132.06 151.323 -81.8536 -54.3187 -113.152 GPRESSAVG: 381840 66.6872 -60.1383 202.588 -38.536 -131.596 160.791 -79.4304 -63.5923 -116.003 TIMING: 381840 CPU: 1156.09, 0.00290488/step Wall: 1156.09, 0.00290488/step, 0.0953446 hours remaining, 207.507812 MB of memory in use. ENERGY: 381840 763.6675 2059.4009 2024.4662 124.6883 -205689.9623 17579.4044 115.8250 0.0000 34265.6884 -148756.8216 299.2508 -183022.5100 -148662.0004 298.6886 -197.5328 -167.1969 558177.3146 -59.9341 -60.3039 PRESSURE: 381880 -114.392 -81.1457 242.172 -140.116 204.539 102.566 10.7673 19.552 168.454 GPRESSURE: 381880 -66.4609 -54.8881 192.272 -107.292 246.776 92.3085 -25.3499 44.8655 173.085 PRESSAVG: 381880 -107.958 22.2879 223.534 -34.7051 163.902 117.474 -50.7188 -21.0836 104.861 GPRESSAVG: 381880 -105.922 29.3679 220.782 -39.031 165.134 120.022 -48.5949 -10.6963 101.029 TIMING: 381880 CPU: 1156.2, 0.00292833/step Wall: 1156.2, 0.00292833/step, 0.0960818 hours remaining, 207.507812 MB of memory in use. ENERGY: 381880 726.6557 2062.9056 1984.3629 119.4912 -205971.5125 17855.0051 122.6027 0.0000 34316.0488 -148784.4405 299.6906 -183100.4893 -148687.6521 299.5095 86.2005 117.8001 557816.3644 53.6018 53.4135 PRESSURE: 381920 -243.962 55.4446 295.343 45.7021 69.3258 -114.624 101.04 -134.874 38.568 GPRESSURE: 381920 -188.088 42.4446 238.031 -4.95011 56.3684 -192.064 114.631 -31.5041 97.5664 PRESSAVG: 381920 -194.076 -81.6682 196.202 -115.65 55.1051 -55.7977 -14.1066 -85.1398 27.244 GPRESSAVG: 381920 -195.232 -67.975 191.556 -123.205 53.643 -63.6545 -14.994 -87.7185 30.7444 TIMING: 381920 CPU: 1156.32, 0.00295865/step Wall: 1156.32, 0.00295865/step, 0.0970438 hours remaining, 207.507812 MB of memory in use. ENERGY: 381920 768.6635 2085.5835 1991.4342 119.7302 -205850.9192 17753.5380 115.1272 0.0000 34274.9240 -148741.9185 299.3314 -183016.8425 -148646.1910 299.8505 -45.3562 -11.3845 559190.9415 -37.2424 -36.9482 PRESSURE: 381960 144.252 -155.494 -1.53302 -159.094 9.81446 41.1653 -107.02 -26.5572 197.52 GPRESSURE: 381960 211.759 -117.184 -83.803 -112.056 67.302 -58.2907 -60.7413 -48.1946 173.054 PRESSAVG: 381960 -90.8965 -27.4989 161.411 -42.2065 39.3294 -27.9821 -5.2708 -63.9309 35.0767 GPRESSAVG: 381960 -88.6306 -36.6727 162.226 -39.3047 33.353 -22.7306 -2.86675 -70.1799 38.8438 TIMING: 381960 CPU: 1156.44, 0.0029117/step Wall: 1156.44, 0.0029117/step, 0.0954713 hours remaining, 207.507812 MB of memory in use. ENERGY: 381960 719.0390 2116.5972 1984.9291 119.2363 -206035.3714 17968.2156 118.2877 0.0000 34237.7956 -148771.2710 299.0072 -183009.0666 -148680.1311 299.9886 117.1954 150.7051 559318.9928 -5.4968 -5.4779 PRESSURE: 382000 -135.916 -36.7751 26.2239 -6.0963 -250.671 360.693 26.4773 243.072 -72.9867 GPRESSURE: 382000 -110.609 -99.0711 -7.29635 -75.429 -240.404 266.786 34.495 190.832 -30.9733 PRESSAVG: 382000 -15.5386 -62.9747 59.4896 -49.399 -36.6891 49.1017 1.26038 -60.4533 -32.1081 GPRESSAVG: 382000 -17.7671 -68.948 54.3585 -44.9889 -33.4288 41.6039 6.67246 -57.7884 -32.1415 TIMING: 382000 CPU: 1156.56, 0.00294832/step Wall: 1156.56, 0.00294832/step, 0.0966395 hours remaining, 207.507812 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: 382000 732.3398 2104.7004 1983.8641 118.7520 -205913.3471 17645.2780 115.8794 0.0000 34444.7519 -148767.7813 300.8146 -183212.5333 -148676.2202 300.1682 -153.1913 -127.3286 559703.7222 -28.1119 -27.7791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 382000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 382000 WRITING COORDINATES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 382000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 382040 16.9291 -110.936 -134.869 -78.9384 65.1695 -25.04 -96.409 -32.497 -92.8339 GPRESSURE: 382040 68.9151 -119.097 -167.996 27.1126 123.205 -59.9996 -36.7954 77.4973 -102.376 PRESSAVG: 382040 77.8837 -105.283 -117.985 -73.4491 -81.9453 22.6514 -70.287 -43.1077 36.1788 GPRESSAVG: 382040 79.6828 -109.19 -110.435 -64.0553 -76.9562 17.7558 -76.9217 -42.6212 30.4119 TIMING: 382040 CPU: 1156.79, 0.00582319/step Wall: 1156.79, 0.00582319/step, 0.190807 hours remaining, 207.507812 MB of memory in use. ENERGY: 382040 750.2643 2050.6569 1979.4495 104.8024 -206000.2768 18020.7057 116.4829 0.0000 34249.7872 -148728.1279 299.1119 -182977.9151 -148627.6384 299.8249 -3.5784 29.9148 559193.8125 10.7057 11.0462 PRESSURE: 382080 -234.291 142.484 -181.146 124.03 95.6298 57.2722 -186.574 139.007 187.395 GPRESSURE: 382080 -159.532 126.927 -277.718 46.3216 121.692 26.0897 -122.873 165.479 191.082 PRESSAVG: 382080 -4.71829 -6.84036 -102.811 7.82796 1.64539 56.4079 -90.8729 105.702 8.5674 GPRESSAVG: 382080 -5.07436 -1.89912 -99.8491 -0.0161847 2.79088 63.6909 -80.9615 107.672 6.91977 TIMING: 382080 CPU: 1156.91, 0.00293986/step Wall: 1156.91, 0.00293987/step, 0.0962969 hours remaining, 207.507812 MB of memory in use. ENERGY: 382080 747.3939 2027.6886 1988.3718 104.4269 -206098.8729 18002.4397 120.9801 0.0000 34279.0203 -148828.5517 299.3672 -183107.5721 -148729.4912 299.6225 16.2446 51.0807 558418.1547 1.8315 1.5454 PRESSURE: 382120 -130.244 -84.4459 29.9117 -124.921 -184.766 -65.5825 -19.2274 6.37648 -509.231 GPRESSURE: 382120 -165.619 61.2788 -39.4151 -90.7817 -102.299 -50.4327 29.7086 -114.671 -463.746 PRESSAVG: 382120 8.75263 183.221 -78.3935 141.159 25.0203 -8.15691 -102.624 75.1259 -104.898 GPRESSAVG: 382120 7.30588 184.131 -86.8856 136.616 23.3917 7.97082 -106.446 70.7967 -101.806 TIMING: 382120 CPU: 1157.03, 0.00296399/step Wall: 1157.03, 0.00296399/step, 0.0970543 hours remaining, 207.507812 MB of memory in use. ENERGY: 382120 755.9040 2069.3762 1988.0687 122.5394 -205715.9433 17568.7454 118.5841 0.0000 34222.2348 -148870.4907 298.8713 -183092.7255 -148782.7300 298.3991 -274.7471 -243.8879 559558.9849 -23.7082 -23.7027 PRESSURE: 382160 -160.59 -17.3761 89.0299 -69.9695 115.982 -68.7764 30.3812 -106.484 349.732 GPRESSURE: 382160 -110.386 -50.6486 86.2614 -108.762 134.106 -6.55963 87.5733 -149.826 360.848 PRESSAVG: 382160 -79.0214 60.6115 -47.263 19.7357 65.5174 -46.0965 -117.772 -27.7688 91.0889 GPRESSAVG: 382160 -78.7186 64.8467 -34.217 19.7982 68.9905 -59.8171 -116.745 -24.0143 86.968 TIMING: 382160 CPU: 1157.14, 0.00294784/step Wall: 1157.14, 0.00294784/step, 0.0964925 hours remaining, 207.507812 MB of memory in use. ENERGY: 382160 715.5278 2138.1007 1991.2050 120.9739 -206266.2841 18125.6320 120.8218 0.0000 34213.0605 -148840.9623 298.7912 -183054.0228 -148741.4195 298.7724 101.7077 128.1891 559258.6615 25.8616 25.7466 PRESSURE: 382200 -97.5587 -196.041 107.601 -208.742 -110.691 -62.7122 82.7077 -155.006 -103.421 GPRESSURE: 382200 -72.9732 -185.859 93.5476 -223.005 -62.34 -42.5949 74.855 -176.889 -85.3218 PRESSAVG: 382200 -10.9872 38.6484 55.6603 0.897901 -59.7635 -44.0388 23.9163 -99.2248 82.7508 GPRESSAVG: 382200 -14.0894 24.3882 42.8698 9.24564 -63.3674 -46.712 17.7355 -102.135 89.7874 TIMING: 382200 CPU: 1157.26, 0.00291209/step Wall: 1157.26, 0.00291209/step, 0.0952901 hours remaining, 207.507812 MB of memory in use. ENERGY: 382200 758.8534 2123.7104 1974.7017 114.7675 -206112.6201 17900.1208 117.5341 0.0000 34267.7414 -148855.1907 299.2687 -183122.9321 -148764.8567 298.4854 -103.8903 -73.5450 559588.8956 4.0000 4.1102 PRESSURE: 382240 -197.799 73.9609 -255.961 84.5318 73.9409 192.979 -254.349 100.239 -33.3455 GPRESSURE: 382240 -162.351 169.808 -167.539 14.4998 75.5187 189.664 -294.088 119.149 26.4019 PRESSAVG: 382240 -159.483 -92.898 -87.7674 -96.0044 87.0811 62.4074 -84.9445 -57.6517 -36.1938 GPRESSAVG: 382240 -159.671 -78.9824 -90.0284 -99.4545 87.388 65.2669 -78.3406 -58.1821 -35.8702 TIMING: 382240 CPU: 1157.38, 0.00288409/step Wall: 1157.38, 0.00288409/step, 0.0943418 hours remaining, 207.507812 MB of memory in use. ENERGY: 382240 732.2463 2069.6524 1970.8517 94.0738 -206133.9438 17873.8846 104.1972 0.0000 34377.5169 -148911.5210 300.2274 -183289.0379 -148814.0222 299.1876 -52.4011 -20.1435 558822.3496 -36.1987 -36.0512 PRESSURE: 382280 114.261 -7.93832 -139.921 -7.27908 59.9563 -165.685 -213.509 -185.274 -57.8527 GPRESSURE: 382280 119.297 28.2955 -113.161 -96.1423 80.5995 -172.818 -197.961 -147.988 33.9355 PRESSAVG: 382280 -110.473 66.1822 -92.1554 77.4636 174.162 -45.1564 -123.412 -107.701 59.0312 GPRESSAVG: 382280 -101.788 60.6327 -80.4509 73.4298 168.456 -48.4371 -131.776 -105.866 58.4885 TIMING: 382280 CPU: 1157.49, 0.00295845/step Wall: 1157.49, 0.00295845/step, 0.0967415 hours remaining, 207.507812 MB of memory in use. ENERGY: 382280 728.4924 2031.3721 1989.9197 102.8731 -206266.2891 17979.4258 115.1942 0.0000 34407.0707 -148911.9410 300.4855 -183319.0117 -148815.0943 299.1872 38.7884 77.9442 558031.5285 40.9069 41.7189 PRESSURE: 382320 -56.5443 1.09888 54.4415 -31.6631 -167.518 -16.9101 -48.1901 -6.21741 -207.355 GPRESSURE: 382320 -2.98554 27.191 96.8558 -29.2923 -160.581 22.2045 -45.4394 23.8914 -178.731 PRESSAVG: 382320 78.9048 -61.2204 97.1243 -83.021 20.8103 -71.9418 0.748456 -74.5645 -136.334 GPRESSAVG: 382320 74.2363 -59.3999 93.0731 -71.5082 25.4528 -62.1388 7.23274 -83.5239 -136.948 TIMING: 382320 CPU: 1157.61, 0.00291024/step Wall: 1157.61, 0.00291024/step, 0.0951326 hours remaining, 207.507812 MB of memory in use. ENERGY: 382320 742.8963 2048.4058 1966.9172 117.1855 -205992.1348 17777.3091 122.2182 0.0000 34202.1243 -149015.0784 298.6957 -183217.2027 -148919.5032 299.6955 -143.8057 -114.0991 558788.7155 -12.2063 -12.4196 PRESSURE: 382360 139.163 138.276 -65.6255 98.0591 23.2675 -10.8922 -128.414 36.5813 -189.043 GPRESSURE: 382360 186.788 153.954 -23.5346 107.297 74.0183 -152.537 -172.465 5.66903 -193.157 PRESSAVG: 382360 158.181 14.1497 50.7505 -13.8588 -73.0996 13.3547 -15.3205 30.4205 -116.403 GPRESSAVG: 382360 156.913 5.55737 54.2451 -12.8015 -73.7098 11.8339 -29.4269 31.3459 -115.219 TIMING: 382360 CPU: 1157.73, 0.00294499/step Wall: 1157.73, 0.00294499/step, 0.0962357 hours remaining, 207.507812 MB of memory in use. ENERGY: 382360 750.4851 2054.3854 1986.5824 114.9377 -206209.4008 17944.7436 123.1259 0.0000 34211.9388 -149023.2018 298.7814 -183235.1406 -148930.9811 298.1441 -8.8711 22.5498 558180.7977 -10.4406 -10.6722 PRESSURE: 382400 -164.7 -61.9712 199.356 -140.796 13.9832 -242.489 145.259 -95.0595 77.9177 GPRESSURE: 382400 -155.097 -35.2924 190.886 -99.3656 20.5169 -268.321 212.57 -48.1661 159.364 PRESSAVG: 382400 -6.4574 -58.5539 75.8457 -124.685 121.034 -103.785 11.8421 4.78168 -63.0355 GPRESSAVG: 382400 -6.53647 -54.7078 65.7132 -131.656 117.104 -108.434 17.2618 14.9948 -59.0349 TIMING: 382400 CPU: 1157.84, 0.00292462/step Wall: 1157.84, 0.00292462/step, 0.0955377 hours remaining, 207.507812 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: 382400 742.1878 2063.4903 1983.2183 99.0348 -206200.4397 17806.5565 108.4739 0.0000 34321.4672 -149076.0109 299.7379 -183397.4781 -148981.7180 299.2719 -24.2663 8.2611 557180.1937 17.1804 17.1775 PRESSURE: 382440 20.2861 137.787 39.9336 16.3819 -23.8624 -43.6715 8.21497 81.4423 -41.151 GPRESSURE: 382440 85.5163 173.228 -8.89807 -103.373 -39.892 -131.721 38.155 82.3771 7.19446 PRESSAVG: 382440 40.4942 136.594 80.2939 35.8781 -33.4746 -250.593 55.9697 -104.665 -13.3493 GPRESSAVG: 382440 39.5866 136.834 83.3718 36.4806 -27.411 -246.732 55.4186 -110.585 -16.8217 TIMING: 382440 CPU: 1157.96, 0.00294892/step Wall: 1157.96, 0.00294892/step, 0.0962986 hours remaining, 207.507812 MB of memory in use. ENERGY: 382440 739.2859 2062.5550 1984.3587 113.8684 -206143.2001 17739.5743 107.7508 0.0000 34334.4750 -149061.3320 299.8515 -183395.8070 -148970.0122 299.7215 -14.9091 17.6063 557109.1402 -2.1099 -1.5487 PRESSURE: 382480 76.3117 124.691 44.8667 -8.106 -152.906 -148.785 12.0782 -42.6725 -164.387 GPRESSURE: 382480 98.4688 52.7038 36.505 33.9413 -105.144 -106.923 -92.8064 11.9438 -134.992 PRESSAVG: 382480 -21.4863 102.657 39.9162 -24.1254 -71.2258 -220.781 -9.86535 -112.571 11.4034 GPRESSAVG: 382480 -19.1024 100.623 45.1427 -22.7923 -72.0138 -214.62 -15.2718 -114.497 10.9833 TIMING: 382480 CPU: 1158.08, 0.00291498/step Wall: 1158.08, 0.00291498/step, 0.095158 hours remaining, 207.507812 MB of memory in use. ENERGY: 382480 742.0022 2025.1660 1967.2250 110.6734 -205652.4000 17420.9832 102.5232 0.0000 34239.3734 -149044.4536 299.0210 -183283.8270 -148944.8210 297.6474 -80.3272 -47.2222 557251.6813 -27.1029 -26.7110 PRESSURE: 382520 9.47218 103.372 92.5575 18.2219 185.421 5.13151 95.6756 12.2953 63.0428 GPRESSURE: 382520 13.162 114.37 5.32145 45.2831 240.47 34.9197 129.61 -38.0237 98.5198 PRESSAVG: 382520 -33.9604 23.223 -27.8193 -91.834 1.81655 -99.6181 -27.8896 -26.4483 -23.7296 GPRESSAVG: 382520 -33.2625 32.9643 -27.7866 -91.0191 3.81819 -103.23 -16.4834 -25.5988 -26.212 TIMING: 382520 CPU: 1158.2, 0.00294223/step Wall: 1158.2, 0.00294223/step, 0.0960148 hours remaining, 207.507812 MB of memory in use. ENERGY: 382520 714.3623 2096.5983 1978.7908 124.3368 -206358.0187 18053.0921 104.4010 0.0000 34193.3652 -149093.0722 298.6192 -183286.4373 -148998.6879 298.1253 85.9786 117.3838 557152.0264 -18.6245 -18.5521 PRESSURE: 382560 -47.1532 5.08421 72.9955 -64.8078 -117.918 198.207 65.907 128.491 -238.837 GPRESSURE: 382560 -11.2044 43.0419 19.6027 -74.4858 -74.9399 220.72 71.5599 159.567 -208.171 PRESSAVG: 382560 -145.193 97.9447 118.138 22.433 83.3167 75.3051 118.093 16.1121 -7.13289 GPRESSAVG: 382560 -145.86 87.958 112.787 28.1341 86.6623 68.7988 117.618 23.6147 -8.91974 TIMING: 382560 CPU: 1158.31, 0.00293672/step Wall: 1158.31, 0.00293672/step, 0.0958024 hours remaining, 207.507812 MB of memory in use. ENERGY: 382560 728.7803 2109.9098 1962.2445 116.6973 -206215.8546 17810.0620 108.4439 0.0000 34331.2274 -149048.4894 299.8231 -183379.7168 -148939.6435 298.8360 -134.6360 -98.1050 557577.4251 -23.0030 -22.7058 PRESSURE: 382600 202.457 -7.84567 22.7893 4.71314 155.927 114.028 47.7771 39.0089 94.2405 GPRESSURE: 382600 269.673 92.0001 28.3499 -86.0721 166.591 55.8922 197.111 61.0519 124.685 PRESSAVG: 382600 47.4024 -3.78727 -29.2904 -28.6029 32.2931 215.37 -25.7734 153.112 5.31091 GPRESSAVG: 382600 55.2249 4.95451 -27.024 -49.2792 27.409 223.071 -21.0435 147.671 2.82769 TIMING: 382600 CPU: 1158.43, 0.00293184/step Wall: 1158.43, 0.00293184/step, 0.0956106 hours remaining, 207.507812 MB of memory in use. ENERGY: 382600 708.9078 2048.3437 1984.1053 115.8934 -206360.2577 18037.9358 116.6287 0.0000 34324.3160 -149024.1269 299.7628 -183348.4430 -148927.9759 299.2417 150.8748 186.9833 556416.1856 28.3355 28.4872 PRESSURE: 382640 -175.893 33.5043 -13.9354 62.0614 -118.061 -7.55706 2.18918 -13.1346 -48.4566 GPRESSURE: 382640 -129.27 84.1352 -4.45446 53.849 -45.1511 -18.0744 46.7831 -88.9976 -61.1412 PRESSAVG: 382640 29.0423 -41.1369 120.035 -17.6313 19.0645 -33.0896 144.779 -59.9085 -85.3382 GPRESSAVG: 382640 21.4526 -33.2986 126.705 -16.4898 22.8954 -35.3801 136.964 -63.0044 -79.4831 TIMING: 382640 CPU: 1158.55, 0.00289786/step Wall: 1158.55, 0.00289786/step, 0.0944702 hours remaining, 207.507812 MB of memory in use. ENERGY: 382640 759.8807 2084.0033 1982.4544 114.5662 -205962.7675 17564.2337 115.3753 0.0000 34314.7809 -149027.4731 299.6795 -183342.2540 -148925.4818 298.9979 -114.1371 -78.5209 555973.7401 -12.4105 -11.7117 PRESSURE: 382680 -288.952 17.1574 -19.3037 92.3481 -248.669 152.2 -63.3415 128.11 -94.9361 GPRESSURE: 382680 -275.668 -79.0115 -24.6196 122.951 -246.678 230.705 -7.68516 64.8378 -5.34772 PRESSAVG: 382680 -104.594 -67.399 -36.9965 -12.3818 67.138 -28.8154 -55.8384 -47.3865 30.874 GPRESSAVG: 382680 -106.61 -82.6009 -43.3461 -5.44321 66.0089 -37.1752 -53.5676 -40.7138 33.5422 TIMING: 382680 CPU: 1158.66, 0.00289478/step Wall: 1158.66, 0.00289478/step, 0.0943375 hours remaining, 207.507812 MB of memory in use. ENERGY: 382680 770.8671 2079.6568 1994.5572 107.6836 -205968.8337 17462.3659 114.4765 0.0000 34419.0368 -149020.1897 300.5900 -183439.2265 -148924.5365 299.9806 -210.8523 -175.8978 555669.5755 -2.1942 -2.3530 PRESSURE: 382720 -253.772 -194.206 199.966 -129.432 -352.785 -8.72994 143.168 32.2141 112.053 GPRESSURE: 382720 -191.146 -214.482 198.972 -54.951 -351.52 -45.1646 118.666 71.0739 154.636 PRESSAVG: 382720 -133.329 -104.681 22.4942 -29.9751 60.9207 -6.656 -15.7539 -7.80811 72.8966 GPRESSAVG: 382720 -129.533 -102.233 22.0975 -28.2244 59.9517 3.99001 -12.5033 -2.25424 69.8596 TIMING: 382720 CPU: 1158.78, 0.00288995/step Wall: 1158.78, 0.00288995/step, 0.0941481 hours remaining, 207.507812 MB of memory in use. ENERGY: 382720 751.8592 2061.5555 1970.2042 111.7247 -205915.8048 17589.9257 118.0084 0.0000 34318.8583 -148993.6688 299.7151 -183312.5271 -148895.5763 300.4003 -164.8350 -129.3432 556258.8547 0.1628 0.0927 PRESSURE: 382760 -68.5484 38.5631 -15.9794 23.3113 -199.323 -113.436 -46.3228 -48.7498 421.854 GPRESSURE: 382760 -14.8857 -14.9799 -57.2763 53.7499 -144.833 -28.2887 -53.1477 -138.396 410.942 PRESSAVG: 382760 93.8806 73.2358 27.7964 94.1662 -165.584 -144.41 -21.5099 -92.1955 169.296 GPRESSAVG: 382760 89.2004 79.007 29.611 89.7029 -164.977 -143.7 -33.9697 -103.325 171.777 TIMING: 382760 CPU: 1158.9, 0.0029032/step Wall: 1158.9, 0.0029032/step, 0.0945476 hours remaining, 207.507812 MB of memory in use. ENERGY: 382760 734.2192 2122.1392 1967.4715 117.9083 -206432.0919 17807.4349 116.6585 0.0000 34580.8249 -148985.4354 302.0029 -183566.2604 -148895.0029 300.9294 51.3277 83.7411 555662.2084 32.5308 32.0004 PRESSURE: 382800 78.5164 -129.753 30.6384 -154.735 -84.732 -164.225 -41.1261 -148.061 30.6068 GPRESSURE: 382800 128.175 -54.6561 -11.7047 -137.583 -24.919 -205.547 -83.9734 -124.163 31.2514 PRESSAVG: 382800 57.2869 40.5141 -21.1552 12.7411 -149.239 -137.631 -64.4422 -91.8798 59.1011 GPRESSAVG: 382800 55.1913 40.2706 -22.9316 15.7093 -145.356 -143.791 -55.541 -86.2363 57.0977 TIMING: 382800 CPU: 1159.01, 0.00293044/step Wall: 1159.01, 0.00293044/step, 0.0954022 hours remaining, 207.507812 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: 382800 720.5115 2067.7210 1977.3291 107.8015 -206120.0748 17850.3917 117.3463 0.0000 34309.4097 -148969.5639 299.6326 -183278.9736 -148873.9797 299.3722 8.1304 44.8356 555312.8045 -10.9503 -11.0224 PRESSURE: 382840 -49.0897 227.242 267.583 208.169 10.2679 104.791 113.253 95.0529 -9.52124 GPRESSURE: 382840 0.890633 148.318 195.125 321.856 104.864 69.3237 53.4353 152.519 -38.5198 PRESSAVG: 382840 -19.296 107.577 66.8035 99.4107 -18.2849 -62.162 -48.6875 -62.8423 -28.9064 GPRESSAVG: 382840 -12.7414 99.307 70.1667 105.25 -28.264 -59.5281 -53.5922 -61.798 -26.7196 TIMING: 382840 CPU: 1159.13, 0.00293067/step Wall: 1159.13, 0.00293067/step, 0.0953772 hours remaining, 207.507812 MB of memory in use. ENERGY: 382840 756.4440 2073.1359 2004.3033 113.9396 -206021.6060 17591.1537 115.8222 0.0000 34398.5846 -148968.2226 300.4114 -183366.8072 -148868.8278 300.1474 -16.1143 22.4117 555283.7195 -22.1625 -22.5750 PRESSURE: 382880 -56.9419 71.4293 180.371 22.8801 39.5367 -24.6727 28.6577 -15.1159 -50.5669 GPRESSURE: 382880 43.2848 66.3396 171.964 84.6171 47.2247 -45.5373 7.08184 51.6059 -48.7673 PRESSAVG: 382880 57.0497 164.428 169.282 112.439 52.2874 38.7626 2.72135 43.0858 26.0897 GPRESSAVG: 382880 53.5381 165.306 166.874 115.075 61.4869 27.8522 17.2548 49.1355 20.335 TIMING: 382880 CPU: 1159.25, 0.00293282/step Wall: 1159.25, 0.00293282/step, 0.0954144 hours remaining, 207.507812 MB of memory in use. ENERGY: 382880 723.5259 2056.4457 1993.6082 113.7406 -206018.3452 17809.5593 110.6611 0.0000 34172.5174 -149038.2871 298.4371 -183210.8045 -148943.2436 299.7921 -22.6574 13.9141 556363.9095 45.1422 45.1200 PRESSURE: 382920 94.4009 60.6566 65.2885 79.0906 -77.0344 58.1529 47.1705 2.45172 152.552 GPRESSURE: 382920 110.374 28.7393 18.018 145.953 -68.939 90.8474 75.1126 36.5154 229.929 PRESSAVG: 382920 34.7027 59.3621 -21.8477 46.8463 73.0357 14.998 -101.058 0.369896 -94.6026 GPRESSAVG: 382920 33.3353 68.5918 -18.7889 40.4213 65.7142 24.8029 -110.432 -4.39439 -87.134 TIMING: 382920 CPU: 1159.36, 0.00289422/step Wall: 1159.36, 0.00289422/step, 0.0941264 hours remaining, 207.507812 MB of memory in use. ENERGY: 382920 707.1959 2117.2254 1980.7826 112.0163 -206116.2704 17794.2689 104.6108 0.0000 34189.5931 -149110.5776 298.5862 -183300.1706 -149021.0854 299.5195 56.6395 90.4545 555616.9123 4.3786 3.9719 PRESSURE: 382960 -58.8296 -43.6723 -104.044 44.1391 199.723 18.4828 -108.929 -59.762 -87.3823 GPRESSURE: 382960 5.02315 -23.0518 -193.752 50.3613 260.99 -25.5132 -48.2319 12.6332 -121.59 PRESSAVG: 382960 43.4992 11.0163 87.0337 65.2588 -19.3714 55.8043 73.4466 -36.3538 -22.307 GPRESSAVG: 382960 38.4503 11.9865 80.675 64.6922 -18.1472 60.5087 80.0595 -31.88 -18.6919 TIMING: 382960 CPU: 1159.48, 0.0029112/step Wall: 1159.48, 0.0029112/step, 0.0946463 hours remaining, 207.507812 MB of memory in use. ENERGY: 382960 771.4003 2113.7617 1976.9022 123.2987 -206338.1148 17962.2911 112.7256 0.0000 34206.8943 -149070.8409 298.7373 -183277.7352 -148975.3441 299.6334 17.8369 48.1409 555679.6282 0.6069 0.5371 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 383000 WRITING COORDINATES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 383000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 383000 194.547 144.331 -127.077 300.031 132.491 43.1195 -72.5834 29.9353 203.619 GPRESSURE: 383000 249.159 215.196 -172.287 208.381 182.46 -10.6891 -62.9737 157.799 216.649 PRESSAVG: 383000 -19.803 35.6878 -71.9103 150.275 89.1613 31.7863 -51.8441 -1.68611 -99.4919 GPRESSAVG: 383000 -11.5172 28.3586 -67.0744 135.232 88.7495 24.1458 -52.37 -2.34199 -106.662 TIMING: 383000 CPU: 1159.65, 0.00432068/step Wall: 1159.65, 0.00432068/step, 0.140422 hours remaining, 207.507812 MB of memory in use. ENERGY: 383000 700.1496 2104.3929 1970.0226 119.4488 -206546.8697 18096.2955 117.5215 0.0000 34370.1482 -149068.8906 300.1631 -183439.0388 -148965.2687 299.0695 176.8856 216.0893 554803.0788 -10.0446 -9.8099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 383000 PRESSURE: 383040 45.7865 -278.405 -126.143 -123.207 -213.356 -203.727 -38.8177 -141.501 -59.4672 GPRESSURE: 383040 92.5139 -287.177 -186.847 -38.7985 -159.43 -247.665 -50.1546 -85.8529 -55.9641 PRESSAVG: 383040 108.255 -70.4582 -90.587 103.528 -87.9151 -56.142 -11.4484 -35.6364 -52.1386 GPRESSAVG: 383040 107.028 -64.2506 -94.951 115.511 -90.0096 -57.5312 -14.8219 -40.3047 -48.6191 TIMING: 383040 CPU: 1159.77, 0.00296086/step Wall: 1159.77, 0.00296086/step, 0.096195 hours remaining, 207.507812 MB of memory in use. ENERGY: 383040 792.5818 2115.5452 1976.2037 117.7385 -206490.7801 17988.7411 120.9099 0.0000 34349.1743 -149029.8857 299.9799 -183379.0600 -148933.5237 299.7542 -75.6789 -40.9602 555496.9874 -10.5994 -10.5334 PRESSURE: 383080 144.505 59.1661 -128.418 133.335 6.73033 15.5145 -73.3964 107.428 272.69 GPRESSURE: 383080 161.05 -24.6165 -153.883 154.657 58.5733 -3.16802 -11.4843 61.9864 320.89 PRESSAVG: 383080 135.722 -61.3496 -216.365 62.6081 -127.589 -66.6777 -139.524 35.4542 -60.0476 GPRESSAVG: 383080 134.133 -71.3856 -205.334 67.4834 -126.987 -56.1211 -139.696 24.8355 -57.8078 TIMING: 383080 CPU: 1159.89, 0.00292462/step Wall: 1159.89, 0.00292462/step, 0.0949853 hours remaining, 207.507812 MB of memory in use. ENERGY: 383080 693.0806 2088.4109 1970.2978 121.1719 -206139.1166 17833.3298 115.0683 0.0000 34285.4315 -149032.3258 299.4232 -183317.7573 -148936.2579 298.6796 141.3087 180.1711 554646.4611 -17.3051 -16.8874 PRESSURE: 383120 105.152 -25.8956 -47.221 -21.1998 300.547 -139.328 -12.6213 -101.709 205.885 GPRESSURE: 383120 147.401 -65.5687 -106.43 3.98882 328.527 -183.831 -26.9175 -25.0048 237.929 PRESSAVG: 383120 59.8761 21.6882 -34.6142 49.3572 57.3407 -68.1528 -2.21563 -4.88641 -45.4233 GPRESSAVG: 383120 51.6433 22.5659 -40.3489 50.2719 63.7898 -72.818 -4.78223 7.76663 -45.5776 TIMING: 383120 CPU: 1160.01, 0.00298322/step Wall: 1160.01, 0.00298322/step, 0.0968554 hours remaining, 207.507812 MB of memory in use. ENERGY: 383120 745.3077 2123.1561 2011.0837 104.6584 -206177.4410 17992.1971 103.7443 0.0000 34066.4756 -149030.8182 297.5110 -183097.2938 -148940.6416 299.5893 203.8613 237.9522 554441.5788 23.9311 23.2851 PRESSURE: 383160 192.085 -40.5514 -130.981 -66.5448 -158.886 171.171 -144.141 179.155 34.9297 GPRESSURE: 383160 205.022 -23.3938 -103.611 -101.135 -120.957 153.401 -110.063 152.208 88.5155 PRESSAVG: 383160 -17.5217 38.5016 -35.7231 27.7887 5.42333 -6.83959 -9.11113 1.25208 -42.3238 GPRESSAVG: 383160 -8.34717 40.5653 -31.9796 23.2707 2.04919 -13.3188 -14.8297 -5.18143 -49.7611 TIMING: 383160 CPU: 1160.12, 0.00294026/step Wall: 1160.12, 0.00294026/step, 0.0954277 hours remaining, 207.507812 MB of memory in use. ENERGY: 383160 751.9350 2038.2500 1991.6454 113.9375 -206070.6916 17831.0924 114.4650 0.0000 34309.9388 -148919.4274 299.6372 -183229.3662 -148821.0092 299.4256 22.7095 57.5269 555747.1878 -18.1407 -18.6864 PRESSURE: 383200 167.434 156.275 157.099 101.816 23.982 176.842 28.3202 178.469 -72.5988 GPRESSURE: 383200 214.519 130.817 127.236 87.4454 27.2806 98.8583 19.1865 297.588 -24.1821 PRESSAVG: 383200 151.851 92.059 73.1512 50.7342 69.322 118.309 17.6711 142.299 -164.825 GPRESSAVG: 383200 145.634 85.3952 76.6901 56.2499 68.6459 121.678 21.6326 143.954 -158.249 TIMING: 383200 CPU: 1160.24, 0.00293798/step Wall: 1160.24, 0.00293798/step, 0.095321 hours remaining, 207.507812 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: 383200 698.5012 2085.4681 2006.5213 117.8452 -205950.1573 17773.9480 126.3402 0.0000 34169.8711 -148971.6622 298.4140 -183141.5333 -148875.7239 299.6283 39.6058 72.5393 556195.2334 18.7827 18.6771 PRESSURE: 383240 4.04696 -38.1655 115.625 -47.9236 85.2781 -91.1573 -99.911 -90.6387 -508.723 GPRESSURE: 383240 20.5704 -51.8932 136.954 -19.8328 124.76 -43.9576 -100.734 -130.748 -452.875 PRESSAVG: 383240 42.0805 29.2935 137.868 -0.733482 190.588 -48.5694 -53.3805 -48.5798 -208.584 GPRESSAVG: 383240 44.3552 41.8621 128.095 -0.72821 190.429 -48.9404 -44.5497 -47.6019 -211.496 TIMING: 383240 CPU: 1160.36, 0.00293059/step Wall: 1160.36, 0.00293059/step, 0.0950488 hours remaining, 207.507812 MB of memory in use. ENERGY: 383240 725.0717 2099.2781 1966.9752 115.6915 -205895.6759 17619.6453 113.9363 0.0000 34280.2833 -148974.7946 299.3782 -183255.0779 -148879.6206 298.9943 -139.7992 -102.5148 557004.2809 8.0279 7.7626 PRESSURE: 383280 -191.119 38.7723 213.721 35.0044 -78.0971 -103.365 10.2115 -165.246 12.3505 GPRESSURE: 383280 -162.5 22.7738 170.622 21.494 -63.6788 -48.6469 -47.0759 -152.112 66.481 PRESSAVG: 383280 -3.26845 -72.2683 96.7498 -79.6947 75.1082 -11.3468 -120.882 -50.2681 -141.099 GPRESSAVG: 383280 6.42387 -75.6966 96.5682 -86.1957 74.0124 -18.174 -122.674 -44.0751 -149.327 TIMING: 383280 CPU: 1160.48, 0.00294016/step Wall: 1160.48, 0.00294016/step, 0.0953266 hours remaining, 207.507812 MB of memory in use. ENERGY: 383280 716.0926 2075.6022 2005.6044 113.8956 -206124.9138 17678.7755 128.2619 0.0000 34438.0111 -148968.6706 300.7557 -183406.6817 -148866.5721 299.3946 -85.6219 -53.2325 557211.4474 -23.0865 -22.9636 PRESSURE: 383320 -226.766 -85.3861 122.593 -135.66 -216.7 7.07111 -32.9577 -23.9544 -16.6693 GPRESSURE: 383320 -184.58 -41.6697 82.8116 -173.965 -152.359 -45.3955 -31.9894 -32.4553 -32.0213 PRESSAVG: 383320 -61.0149 47.4692 177.538 21.6252 -39.9877 -15.4065 -7.35205 -60.9057 40.0659 GPRESSAVG: 383320 -66.5099 37.2671 178.364 27.6023 -36.1158 -10.8801 -12.4148 -65.5818 40.9013 TIMING: 383320 CPU: 1160.59, 0.00292433/step Wall: 1160.59, 0.00292433/step, 0.0947808 hours remaining, 207.507812 MB of memory in use. ENERGY: 383320 722.8504 2077.5599 1965.1006 134.2048 -205629.6514 17429.3472 119.6015 0.0000 34302.3321 -148878.6548 299.5708 -183180.9868 -148774.5604 300.1776 -153.3783 -122.9868 556961.6671 -20.3122 -20.5748 PRESSURE: 383360 2.82441 -9.59519 240.938 -103.355 -261.375 -16.071 228.951 -67.9938 -75.3791 GPRESSURE: 383360 14.0438 -68.7544 289.344 -120.047 -188.856 5.35996 93.8062 -125.553 -52.8107 PRESSAVG: 383360 64.1065 -37.0376 68.6316 -106.78 -133.613 -72.0987 -11.3874 -107.558 3.72402 GPRESSAVG: 383360 60.7272 -32.365 80.0606 -109.106 -133.759 -70.7799 -20.9368 -107.191 7.08507 TIMING: 383360 CPU: 1160.71, 0.00291583/step Wall: 1160.71, 0.00291583/step, 0.0944729 hours remaining, 207.507812 MB of memory in use. ENERGY: 383360 723.2359 2091.3614 1999.3455 109.8506 -205529.5851 17531.0423 112.2379 0.0000 34061.1181 -148901.3935 297.4642 -182962.5116 -148804.0329 299.5122 -111.3098 -75.8744 557430.1423 -21.9275 -21.9822 PRESSURE: 383400 118.641 163.433 52.1747 124.538 423.161 -13.8276 82.3815 -109.426 47.6169 GPRESSURE: 383400 156.228 113.224 16.11 158.149 412.411 26.0968 57.9311 -168 107.896 PRESSAVG: 383400 53.3169 54.3202 125.388 -22.758 -17.4734 79.9675 133.943 -4.03284 -47.2438 GPRESSAVG: 383400 51.5378 62.6116 111.126 -28.2326 -16.7599 81.3649 142.556 -4.08815 -46.3683 TIMING: 383400 CPU: 1160.83, 0.00291141/step Wall: 1160.83, 0.00291141/step, 0.0942973 hours remaining, 207.507812 MB of memory in use. ENERGY: 383400 733.3346 2121.0154 1978.2439 109.9202 -206321.6397 17848.0827 109.9077 0.0000 34464.1463 -148956.9890 300.9840 -183421.1353 -148861.6408 299.9257 196.4731 225.5117 555732.8485 -3.8001 -3.8635 PRESSURE: 383440 -129.871 6.82918 -126.383 7.11832 -100.403 116.685 -59.5003 36.4316 -55.1711 GPRESSURE: 383440 -47.1379 3.81047 -145.82 -1.46772 -80.9451 193.79 -31.4957 4.35181 -52.2751 PRESSAVG: 383440 8.27932 91.4451 -15.2447 77.9397 17.205 47.0773 29.1433 -58.4054 3.82652 GPRESSAVG: 383440 11.8049 87.9058 -14.4938 77.6961 13.2595 41.9473 36.4423 -56.5894 5.90664 TIMING: 383440 CPU: 1160.94, 0.00289294/step Wall: 1160.94, 0.00289294/step, 0.0936671 hours remaining, 207.507812 MB of memory in use. ENERGY: 383440 716.8879 2058.6535 2003.4289 110.0744 -205681.8878 17564.2852 113.2065 0.0000 34184.1479 -148931.2035 298.5387 -183115.3514 -148832.8940 299.1421 -95.1484 -60.1194 556987.1296 9.7703 10.3237 PRESSURE: 383480 -127.476 24.2775 49.5376 60.411 158.949 -75.0151 85.9849 -149.111 53.3977 GPRESSURE: 383480 -94.6543 4.2307 83.1562 63.1196 158.237 30.9396 115.776 -221.091 116.433 PRESSAVG: 383480 20.001 8.01018 -25.4221 23.8206 44.6535 37.0925 28.6122 -21.631 -180.343 GPRESSAVG: 383480 15.1646 4.19874 -13.4133 33.7348 38.6379 40.8395 19.2606 -21.5622 -169.219 TIMING: 383480 CPU: 1161.06, 0.00292791/step Wall: 1161.06, 0.00292791/step, 0.0947667 hours remaining, 207.507812 MB of memory in use. ENERGY: 383480 789.4838 2051.6625 1975.2284 114.8109 -206503.1734 18131.8748 113.7572 0.0000 34269.7282 -149056.6275 299.2861 -183326.3557 -148958.5360 298.8284 28.2900 60.0054 556398.4862 -38.5630 -38.4720 PRESSURE: 383520 446.06 -89.6141 7.11877 -39.6645 334.588 -13.8881 -2.14205 -132.74 -60.5518 GPRESSURE: 383520 472.334 -43.4313 100.328 -52.343 347.276 47.5135 32.8004 -107.972 -20.9717 PRESSAVG: 383520 64.294 1.00914 4.2867 47.1942 133.532 77.0591 14.9616 -24.2617 -94.4865 GPRESSAVG: 383520 71.6015 2.41181 -1.34121 35.5624 137.887 70.8311 14.4744 -19.5056 -105.8 TIMING: 383520 CPU: 1161.18, 0.00295238/step Wall: 1161.18, 0.00295238/step, 0.0955261 hours remaining, 207.507812 MB of memory in use. ENERGY: 383520 703.8400 2121.1243 2026.9043 109.1473 -206456.0622 18114.2011 118.6676 0.0000 34185.9699 -149076.2076 298.5546 -183262.1776 -148984.6896 298.4085 240.0321 266.2128 556484.7915 34.4464 34.5628 PRESSURE: 383560 102.996 -236.604 61.0205 -254.73 426.516 304.612 79.6595 205.607 270.552 GPRESSURE: 383560 129.239 -241.804 102.298 -268.185 494.199 280.004 37.7987 194.263 285.877 PRESSAVG: 383560 64.3753 -181.235 -8.65119 -164.14 141.232 68.8922 -8.86619 -42.5234 -156.429 GPRESSAVG: 383560 59.813 -193.728 -9.44378 -147.034 146.484 70.9935 -10.1909 -42.5345 -157.367 TIMING: 383560 CPU: 1161.29, 0.00291178/step Wall: 1161.29, 0.00291178/step, 0.0941798 hours remaining, 207.507812 MB of memory in use. ENERGY: 383560 700.2880 2051.0373 1995.4090 107.3979 -206638.6926 18272.8748 117.5008 0.0000 34315.9073 -149078.2775 299.6894 -183394.1848 -148978.0251 298.9268 266.6882 303.1046 556042.4369 16.3927 16.3100 PRESSURE: 383600 126.62 61.8717 90.3146 -41.8509 78.7475 -21.4903 102.701 4.04451 568.563 GPRESSURE: 383600 180.512 116.836 92.0657 32.6768 153.287 -5.68725 128.091 26.9552 535.378 PRESSAVG: 383600 -19.157 53.373 -8.60281 3.34106 71.9077 49.1718 8.39647 12.3552 92.6093 GPRESSAVG: 383600 -16.2343 62.8965 -10.9317 -4.91622 78.5752 56.0237 16.0464 2.82929 82.9485 TIMING: 383600 CPU: 1161.41, 0.00294039/step Wall: 1161.41, 0.00294039/step, 0.0950727 hours remaining, 207.507812 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: 383600 720.8448 2055.1064 1980.3259 121.9036 -206580.2998 18169.7782 116.4778 0.0000 34331.0423 -149084.8208 299.8215 -183415.8631 -148987.1330 298.7410 257.9766 289.7256 556545.8278 48.4533 48.4298 PRESSURE: 383640 133.064 185.158 104.366 -2.00592 127.464 -58.3693 139.547 20.6296 47.6477 GPRESSURE: 383640 155.216 112.497 112.119 57.7081 113.512 -94.4809 177.227 -35.0057 145.002 PRESSAVG: 383640 -21.7422 160.95 107.926 -0.395669 105.829 -29.1395 150.485 31.8285 -51.2408 GPRESSAVG: 383640 -21.7747 157.869 104.362 3.48862 100.24 -21.4748 153.883 18.4375 -44.9973 TIMING: 383640 CPU: 1161.53, 0.00291472/step Wall: 1161.53, 0.00291472/step, 0.0942102 hours remaining, 207.507812 MB of memory in use. ENERGY: 383640 739.2063 2105.4190 1963.7871 111.5425 -206231.2509 17860.3296 115.7650 0.0000 34188.7367 -149146.4646 298.5787 -183335.2014 -149055.1633 298.6533 102.7254 137.9101 557066.6347 10.9488 11.1560 PRESSURE: 383680 -122.197 384.28 -16.8319 204.233 -11.1415 -347.758 -16.9987 -256.743 14.0192 GPRESSURE: 383680 -113.908 369.822 -20.7231 228.201 23.7365 -351.116 43.2784 -180.29 58.1739 PRESSAVG: 383680 57.0627 103.995 -31.9948 -86.8445 -124.247 -203.075 -22.759 -99.1236 -39.4244 GPRESSAVG: 383680 47.8197 108.751 -29.017 -89.8183 -120.656 -205.892 -28.3993 -92.2208 -34.4343 TIMING: 383680 CPU: 1161.65, 0.00293198/step Wall: 1161.65, 0.00293198/step, 0.0947356 hours remaining, 207.507812 MB of memory in use. ENERGY: 383680 745.7204 2087.5061 1967.8159 113.6654 -206231.9646 17716.6089 123.4295 0.0000 34304.9970 -149172.2214 299.5941 -183477.2184 -149082.2775 298.3367 -39.7730 -10.6659 556585.9541 -35.5363 -35.7567 PRESSURE: 383720 73.7062 -92.2622 142.47 -156.994 198.124 -180.767 63.4877 -212.723 107.67 GPRESSURE: 383720 153.726 -78.9993 151.792 -212.516 202.266 -101.985 37.5577 -289.366 116.711 PRESSAVG: 383720 -35.1075 133.307 61.4949 6.00606 33.5325 -213.516 9.74815 -183.375 90.979 GPRESSAVG: 383720 -30.8756 145.466 52.7881 -4.60381 33.5725 -214.073 21.5301 -183.375 86.0362 TIMING: 383720 CPU: 1161.76, 0.00289884/step Wall: 1161.76, 0.00289884/step, 0.0936324 hours remaining, 207.507812 MB of memory in use. ENERGY: 383720 759.9079 2047.8913 2005.2533 105.7202 -206235.6581 18081.2431 124.8957 0.0000 33935.3616 -149175.3850 296.3660 -183110.7466 -149088.0038 298.2747 126.4999 157.5677 556193.3730 29.8013 29.5777 PRESSURE: 383760 -3.61246 128.939 -52.8203 133.703 -296.959 -138.526 -59.1617 -286.711 -172.032 GPRESSURE: 383760 60.755 97.903 -17.0908 76.5698 -339.333 -138.315 -84.3262 -337.579 -94.9884 PRESSAVG: 383760 41.4804 12.4469 70.2026 -9.07984 -84.3014 -84.0536 40.3505 -186.619 -42.5004 GPRESSAVG: 383760 38.5888 -3.72826 70.8043 1.98692 -83.9747 -94.3091 38.1638 -168.22 -40.1768 TIMING: 383760 CPU: 1161.88, 0.0029454/step Wall: 1161.88, 0.00294541/step, 0.0951039 hours remaining, 207.507812 MB of memory in use. ENERGY: 383760 765.7864 2028.1813 1981.1643 103.1577 -206082.7587 17600.7097 120.0103 0.0000 34267.9852 -149215.7637 299.2708 -183483.7489 -149113.5434 298.7346 -157.5345 -124.5222 555379.9598 -28.4405 -28.5209 PRESSURE: 383800 -49.9885 -59.6702 67.0771 -9.48234 -257.071 28.9819 74.6007 -62.8189 -167.539 GPRESSURE: 383800 -62.9281 -95.8156 14.4497 -59.0461 -176.494 21.2219 35.2009 -84.286 -129.83 PRESSAVG: 383800 29.3284 26.3237 48.4563 49.7465 -123.112 -47.353 44.9609 -188.288 67.9526 GPRESSAVG: 383800 30.4962 26.9869 56.4315 43.5549 -126.055 -43.4012 37.5292 -197.194 69.5683 TIMING: 383800 CPU: 1162, 0.0029369/step Wall: 1162, 0.0029369/step, 0.0947967 hours remaining, 207.507812 MB of memory in use. ENERGY: 383800 713.7120 2012.1944 1976.0976 91.8356 -205920.5928 17609.1440 117.0854 0.0000 34177.4386 -149223.0852 298.4801 -183400.5238 -149122.9170 299.6468 -158.1994 -123.0839 556446.1057 -8.6104 -8.6635 PRESSURE: 383840 -294.503 -125.038 98.615 -39.345 -54.4188 -22.6529 45.0674 82.1911 -339.934 GPRESSURE: 383840 -249.079 -157.076 116.354 44.9724 -59.8367 -3.98427 3.65523 22.8219 -285.675 PRESSAVG: 383840 -93.4345 -47.2864 135.976 37.161 10.1634 6.78841 118.925 19.6921 -65.9278 GPRESSAVG: 383840 -85.6309 -52.1755 142.159 43.3747 -0.186972 -2.61372 111.948 26.2397 -64.2747 TIMING: 383840 CPU: 1162.11, 0.00290728/step Wall: 1162.11, 0.00290728/step, 0.0938082 hours remaining, 207.507812 MB of memory in use. ENERGY: 383840 799.7738 2050.1974 1969.5436 112.4611 -206141.6282 17687.6996 117.7273 0.0000 34174.7314 -149229.4938 298.4564 -183404.2252 -149138.4587 299.4149 -229.6184 -198.1969 555947.2936 -49.7329 -50.0309 PRESSURE: 383880 -73.5986 -107.434 75.1424 -70.6233 30.6071 -106.246 8.12889 6.49065 42.985 GPRESSURE: 383880 -4.22811 -127.321 14.1832 -18.4724 85.1917 -128.358 -30.0635 52.9671 5.92536 PRESSAVG: 383880 51.7614 -29.0722 73.1199 41.9574 52.5056 -40.1063 1.20019 54.1498 -17.2257 GPRESSAVG: 383880 49.1159 -23.4019 66.6584 37.6847 59.3809 -33.897 2.00253 45.6956 -23.2614 TIMING: 383880 CPU: 1162.23, 0.00292993/step Wall: 1162.23, 0.00292993/step, 0.0945065 hours remaining, 207.507812 MB of memory in use. ENERGY: 383880 691.9461 2103.4519 1995.2518 106.5756 -206375.4078 17814.5536 114.0501 0.0000 34280.6745 -149268.9041 299.3817 -183549.5786 -149169.7710 298.8023 -0.0021 28.9630 556094.8004 29.0137 28.4118 PRESSURE: 383920 -177.68 105.563 -10.4987 92.4611 -361.363 -28.2466 1.20112 52.117 -94.8127 GPRESSURE: 383920 -141.053 63.7966 -21.6955 110.515 -314.479 -28.7056 -60.054 13.8341 -93.3687 PRESSAVG: 383920 144.901 -83.0796 10.4902 -80.6988 -101.707 -39.3562 -27.527 62.4012 10.7623 GPRESSAVG: 383920 137.503 -86.2546 18.9995 -72.0451 -97.0884 -38.7997 -29.4925 76.8266 11.6138 TIMING: 383920 CPU: 1162.35, 0.00297359/step Wall: 1162.35, 0.00297359/step, 0.0958819 hours remaining, 207.507812 MB of memory in use. ENERGY: 383920 736.8566 2044.3157 1963.2289 118.7001 -206232.9919 17660.7463 113.1531 0.0000 34282.3633 -149313.6279 299.3964 -183595.9912 -149217.1516 299.5135 -211.2852 -182.9671 556327.4787 17.9854 17.3427 PRESSURE: 383960 17.3848 -11.8862 27.6787 -40.5451 95.66 -199.954 21.21 -136.979 146.498 GPRESSURE: 383960 53.4887 7.33565 42.7105 -11.2573 112.772 -229.969 59.7795 -120.828 197.132 PRESSAVG: 383960 -85.7919 14.0273 13.9095 -11.0517 185.916 -71.1335 30.6968 9.77254 -79.5856 GPRESSAVG: 383960 -88.7024 22.4782 -7.03653 -17.9592 183.511 -74.0784 38.7265 5.91593 -75.0204 TIMING: 383960 CPU: 1162.47, 0.00291721/step Wall: 1162.47, 0.00291721/step, 0.0940313 hours remaining, 207.507812 MB of memory in use. ENERGY: 383960 726.7042 2035.4044 1992.5533 123.6884 -206111.0370 17724.8728 114.8609 0.0000 34096.8640 -149296.0889 297.7764 -183392.9529 -149196.5339 298.7450 86.5143 121.1309 555367.5090 6.8462 6.5962 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 384000 WRITING COORDINATES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 384000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 384000 107.921 -108.329 56.8774 -104.255 30.0435 175.184 61.4396 193.869 -108.909 GPRESSURE: 384000 177.611 -121.819 83.7615 -129.516 44.7306 222.758 113.243 137.294 -85.0624 PRESSAVG: 384000 75.4381 -54.7255 45.087 -63.8254 9.21262 -1.60928 47.8417 40.9981 -3.65485 GPRESSAVG: 384000 78.4629 -63.9267 51.4477 -60.7522 13.6109 -2.88673 54.0391 36.4456 -11.0788 TIMING: 384000 CPU: 1162.66, 0.00483765/step Wall: 1162.66, 0.00483765/step, 0.15588 hours remaining, 207.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 384000 709.2887 2111.5913 1982.8262 104.9880 -206162.7982 17682.5638 114.9391 0.0000 34103.0103 -149353.5909 297.8301 -183456.6012 -149262.5820 299.2054 9.6854 45.7598 556000.0524 26.9986 26.9984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 384000 PRESSURE: 384040 -63.9337 -311.179 66.49 -316.75 -213.741 75.7348 97.9381 54.8118 42.766 GPRESSURE: 384040 -32.4753 -272.18 26.5267 -405.27 -165.73 148.37 148.33 63.1923 74.9301 PRESSAVG: 384040 34.6737 -94.2507 73.4259 -98.031 -78.3184 39.4265 73.0401 40.63 41.3243 GPRESSAVG: 384040 39.3096 -86.9041 79.8631 -105.507 -85.2314 54.1909 66.6557 35.5335 43.3417 TIMING: 384040 CPU: 1162.78, 0.00300748/step Wall: 1162.78, 0.00300748/step, 0.0968741 hours remaining, 207.632812 MB of memory in use. ENERGY: 384040 728.7722 2035.7395 1971.6803 109.3719 -206059.9155 17735.9762 127.9022 0.0000 33992.7525 -149357.7207 296.8672 -183350.4732 -149251.7486 298.3566 -78.3031 -41.0917 556090.8413 -0.7735 -0.8600 PRESSURE: 384080 -288.333 82.7099 7.97346 52.6126 -166.097 117.689 36.9474 78.7567 39.2683 GPRESSURE: 384080 -246.782 74.8065 -66.586 33.5841 -98.368 135.145 58.6258 -8.28205 39.893 PRESSAVG: 384080 -79.8755 -153.235 -28.5603 -168.203 -131.853 30.2352 9.57873 -7.85506 30.1427 GPRESSAVG: 384080 -79.1644 -158.058 -21.0179 -161.637 -134.759 21.3398 8.29149 -1.42778 31.0427 TIMING: 384080 CPU: 1162.9, 0.00289567/step Wall: 1162.9, 0.00289568/step, 0.0932407 hours remaining, 207.632812 MB of memory in use. ENERGY: 384080 722.0145 2067.5828 2000.6518 116.2477 -205844.5015 17469.1250 119.8606 0.0000 34026.8588 -149322.1603 297.1650 -183349.0191 -149227.2334 298.0376 -138.3875 -101.7524 555760.1309 -60.5285 -60.9601 PRESSURE: 384120 4.68841 -52.7214 -36.0084 -47.6668 -261.028 -0.691962 5.4863 -110.613 29.9104 GPRESSURE: 384120 65.5566 -35.5919 -6.33065 -110.874 -226.046 106.09 -8.32585 -31.8519 38.5055 PRESSAVG: 384120 -14.6761 -29.4932 61.9905 -46.1613 -147.521 104.681 93.1388 23.7008 72.6448 GPRESSAVG: 384120 -17.1845 -18.4382 58.6908 -54.9179 -144.077 110.419 91.2066 17.4197 70.185 TIMING: 384120 CPU: 1163.01, 0.00293172/step Wall: 1163.01, 0.00293172/step, 0.0943687 hours remaining, 207.632812 MB of memory in use. ENERGY: 384120 704.4054 2085.6374 1987.8429 118.7311 -206101.2472 17591.2391 118.0893 0.0000 34256.5241 -149238.7780 299.1707 -183495.3021 -149136.7612 298.0926 -75.4763 -40.6612 555462.1715 -29.8507 -30.3590 PRESSURE: 384160 -92.5254 257.886 62.4545 245.371 70.6258 -36.2284 137.523 -32.2537 80.39 GPRESSURE: 384160 -96.099 209.054 -26.8231 303.79 100.535 -54.0904 96.7229 -93.2263 151.817 PRESSAVG: 384160 3.62368 -51.5137 -79.6395 -49.4688 -56.9681 27.9036 -15.1183 -24.2035 173.499 GPRESSAVG: 384160 -0.950099 -56.5843 -81.4545 -38.072 -56.4631 13.2541 -11.7705 -24.0744 178.399 TIMING: 384160 CPU: 1163.13, 0.00299066/step Wall: 1163.13, 0.00299066/step, 0.0962329 hours remaining, 207.632812 MB of memory in use. ENERGY: 384160 742.1482 2067.1696 1969.1519 119.2566 -205955.3183 17707.6988 116.2369 0.0000 34056.3143 -149177.3420 297.4223 -183233.6563 -149076.9588 298.7273 19.4968 52.0845 555269.1879 40.0516 40.3286 PRESSURE: 384200 138.059 14.1081 -127.09 -65.0366 -83.9197 -56.9501 -48.1209 -37.1651 -69.5659 GPRESSURE: 384200 178.898 -7.16255 -101.207 -74.8647 -95.6852 -17.4718 -77.1905 -98.4881 -13.3128 PRESSAVG: 384200 -22.1561 37.6941 -131.721 -6.2308 -116.734 -57.6607 -42.8212 -37.1163 93.0226 GPRESSAVG: 384200 -17.7888 46.7408 -135.354 -21.3335 -112.935 -51.9255 -37.6364 -42.3617 84.0899 TIMING: 384200 CPU: 1163.25, 0.00294787/step Wall: 1163.25, 0.00294787/step, 0.0948233 hours remaining, 207.632812 MB of memory in use. ENERGY: 384200 725.9400 2105.9885 1984.3125 118.8950 -206385.8581 17872.0474 123.7429 0.0000 34279.7030 -149175.2289 299.3732 -183454.9318 -149077.9042 299.1815 -5.1424 23.3000 556171.5383 -15.2892 -15.5448 PRESSURE: 384240 92.1884 -95.8006 147.567 -84.5994 -70.714 17.693 72.3875 23.3254 147.758 GPRESSURE: 384240 125.498 23.323 188.866 -132.384 -48.9512 -32.3251 61.8839 70.3422 186.761 PRESSAVG: 384240 41.2853 32.8414 6.44528 -13.0279 -63.6276 -37.7348 -6.3728 -34.373 -13.5883 GPRESSAVG: 384240 42.7215 26.9348 15.6656 -4.67082 -70.3431 -29.2393 -13.8874 -33.8157 -7.70162 TIMING: 384240 CPU: 1163.37, 0.00297561/step Wall: 1163.37, 0.00297561/step, 0.0956823 hours remaining, 207.632812 MB of memory in use. ENERGY: 384240 741.4601 2012.1713 1979.1432 121.3168 -206543.9277 18015.3661 114.2255 0.0000 34341.0285 -149219.2162 299.9087 -183560.2447 -149129.9608 298.9689 56.4108 87.7694 556501.1838 -11.9768 -11.7744 PRESSURE: 384280 27.6259 128.554 32.9 167.176 184.454 -178.228 -64.78 -139.453 -95.6655 GPRESSURE: 384280 67.3178 139.483 93.8467 179.142 238.398 -151.598 7.58499 -216.661 -82.5587 PRESSAVG: 384280 59.8179 -92.3774 136.244 -51.4661 69.8814 -132.76 42.3953 -102.419 -108.099 GPRESSAVG: 384280 54.7747 -98.4368 126.083 -52.0058 73.7491 -142.367 41.9675 -95.5038 -106.052 TIMING: 384280 CPU: 1163.49, 0.00293852/step Wall: 1163.49, 0.00293852/step, 0.094457 hours remaining, 207.632812 MB of memory in use. ENERGY: 384280 731.0979 2028.8897 1996.2381 110.0115 -206267.8969 18017.0573 119.3238 0.0000 34108.3253 -149156.9533 297.8765 -183265.2786 -149058.7340 298.7219 38.8050 74.3856 557190.8698 7.2000 7.4905 LDB: ============= START OF LOAD BALANCING ============== 1166.9 LDB: ============== END OF LOAD BALANCING =============== 1166.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1166.9 PRESSURE: 384320 85.9603 -134.012 43.5084 -45.0061 256.972 -74.3567 -10.3625 -21.3962 -172.14 GPRESSURE: 384320 91.75 -123.214 112.279 -99.557 307.217 -67.3668 -47.9315 31.8565 -140.949 PRESSAVG: 384320 152.209 -51.3423 -47.0682 9.48336 151.737 -101.656 -112.561 -56.0301 -247.636 GPRESSAVG: 384320 154.929 -47.787 -38.3241 13.9705 148.714 -91.1337 -120.387 -63.521 -246.998 TIMING: 384320 CPU: 1163.61, 0.00296983/step Wall: 1163.61, 0.00296983/step, 0.0954306 hours remaining, 205.984375 MB of memory in use. ENERGY: 384320 748.3731 2093.3081 1996.2458 122.5045 -206582.0469 18103.3044 108.5865 0.0000 34358.2360 -149051.4885 300.0590 -183409.7245 -148952.7378 299.5097 56.9307 86.0060 557035.4607 18.7699 18.8819 PRESSURE: 384360 4.95519 -100.276 -37.4211 -15.5263 -53.4196 7.97113 -100.971 -53.7187 -391.603 GPRESSURE: 384360 50.0548 -76.1598 -80.1567 -33.9392 -7.28568 -68.9822 -115.065 12.1232 -386.603 PRESSAVG: 384360 107.39 -30.7902 34.2586 61.1733 38.886 6.81976 -25.1956 -2.68833 -154.552 GPRESSAVG: 384360 106.569 -28.2078 24.6673 61.4882 42.8373 -3.19269 -13.8667 10.2526 -157.668 TIMING: 384360 CPU: 1163.72, 0.00293787/step Wall: 1163.72, 0.00293787/step, 0.094371 hours remaining, 206.187500 MB of memory in use. ENERGY: 384360 716.7223 2102.0744 1973.4686 120.3227 -206114.9574 17734.1895 118.4504 0.0000 34287.8285 -149061.9010 299.4441 -183349.7295 -148968.0164 299.4292 -146.6893 -114.6112 556781.0640 -2.7587 -2.7538 LDB: ============= START OF LOAD BALANCING ============== 1167.19 LDB: Largest compute 4827 load 0.029211 is 24.8% of average load 0.117808 LDB: Average compute 0.001720 is 1.5% of average load 0.117808 LDB: TIME 1167.19 LOAD: AVG 0.117808 MAX 0.161702 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.188 MB LDB: TIME 1167.19 LOAD: AVG 0.117808 MAX 0.161702 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.191 MB LDB: TIME 1167.19 LOAD: AVG 0.117808 MAX 0.161702 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1167.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1167.2 PRESSURE: 384400 177.906 -123.189 318.505 -76.487 -204.19 267.517 229.393 136.477 -657.734 GPRESSURE: 384400 198.498 -161.344 319.979 -51.7384 -188.451 231.223 185.337 125.501 -595.502 PRESSAVG: 384400 222.302 -146.583 108.335 -71.532 7.71472 74.5239 22.4462 -20.6961 -256.165 GPRESSAVG: 384400 223.706 -157.004 107.39 -74.3809 9.89124 76.3314 24.9044 -33.1677 -260.85 TIMING: 384400 CPU: 1163.85, 0.00316189/step Wall: 1163.85, 0.00316189/step, 0.101532 hours remaining, 209.476562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 384400 728.9952 2099.5291 1980.3687 112.7720 -205874.4951 17655.4434 120.3681 0.0000 34133.5943 -149043.4243 298.0972 -183177.0187 -148952.3308 299.5017 -228.0060 -195.1512 557284.2308 -8.7162 -9.0843 PRESSURE: 384440 -41.632 173.605 47.6449 139.233 -279.219 270.796 -19.2429 178.036 -291.209 GPRESSURE: 384440 -17.9186 216.908 54.5552 182.021 -255.775 296.985 -96.4035 157.171 -242.359 PRESSAVG: 384440 179.583 98.1569 183.945 105.536 -8.68041 83.1428 92.7609 -48.0862 -93.0453 GPRESSAVG: 384440 178.082 100.158 183.42 113.29 -12.4122 101.789 88.766 -55.7755 -88.1681 TIMING: 384440 CPU: 1163.97, 0.00294781/step Wall: 1163.97, 0.00294781/step, 0.0946247 hours remaining, 209.523438 MB of memory in use. ENERGY: 384440 706.7013 2093.8871 1938.6553 113.7383 -206198.4821 17680.1851 116.7816 0.0000 34531.8723 -149016.6611 301.5754 -183548.5333 -148917.7922 300.2065 -204.0201 -172.0177 556968.3995 25.9524 25.8340 PRESSURE: 384480 -66.1908 34.9138 -72.6228 -8.42037 -191.998 88.1155 0.463868 35.6152 -349.605 GPRESSURE: 384480 -35.4244 6.38114 -128.921 -93.8054 -126.546 72.2362 16.598 42.5374 -343.994 PRESSAVG: 384480 62.5153 160.942 -23.693 109.072 -19.0186 214.721 -16.9169 163.812 -136.124 GPRESSAVG: 384480 63.1201 157.978 -21.349 101.754 -21.7898 198.684 -18.3943 176.361 -134.021 TIMING: 384480 CPU: 1164.08, 0.0029232/step Wall: 1164.08, 0.0029232/step, 0.0938024 hours remaining, 209.523438 MB of memory in use. ENERGY: 384480 733.5618 2071.9091 1977.2229 113.8019 -205757.3488 17574.8204 113.5417 0.0000 34237.6905 -148934.8005 299.0063 -183172.4910 -148842.4836 300.1291 -202.5979 -168.6546 557378.9947 -30.8759 -30.8969 PRESSURE: 384520 -268.488 -74.0225 55.4459 -35.1375 -15.157 67.0569 100.293 -15.3793 -218.417 GPRESSURE: 384520 -159.891 -55.705 64.8766 -31.0494 -11.6148 34.0342 89.0754 25.8215 -239.39 PRESSAVG: 384520 54.6573 -88.8313 -50.654 -88.1948 66.6478 84.1597 26.3711 13.05 -199.652 GPRESSAVG: 384520 61.2697 -83.1884 -42.0203 -81.3662 66.1129 89.2863 26.098 8.06849 -205.283 TIMING: 384520 CPU: 1164.2, 0.00295796/step Wall: 1164.2, 0.00295796/step, 0.0948848 hours remaining, 209.523438 MB of memory in use. ENERGY: 384520 725.1024 2085.6783 1991.4288 109.7711 -205981.3186 17707.4473 107.1388 0.0000 34449.4847 -148805.2672 300.8559 -183254.7519 -148705.8884 300.4187 -167.3542 -136.9655 557902.3480 -26.1158 -25.9668 PRESSURE: 384560 35.3058 -204.983 13.7389 -165.369 93.2109 8.82246 41.7736 -153.338 -56.6753 GPRESSURE: 384560 86.664 -160.687 37.1209 -187.446 126.818 2.26321 1.49275 -72.1661 -26.1743 PRESSAVG: 384560 35.9524 32.8685 -139.92 69.8817 23.7085 125.259 -100.853 -8.21118 -39.6903 GPRESSAVG: 384560 32.5874 33.966 -143.878 61.517 27.5803 129.304 -105.173 -13.5913 -38.9306 TIMING: 384560 CPU: 1164.32, 0.0029666/step Wall: 1164.32, 0.0029666/step, 0.0951291 hours remaining, 209.523438 MB of memory in use. ENERGY: 384560 709.7094 2097.2443 2000.4809 128.7158 -205983.8290 17820.0183 124.2475 0.0000 34322.1671 -148781.2455 299.7440 -183103.4126 -148685.5061 300.7121 23.9472 62.4361 557099.9860 6.6569 7.0790 PRESSURE: 384600 -117.164 -220.05 -190.113 -194.343 -103.708 -113.266 -79.2011 -102.72 -109.701 GPRESSURE: 384600 -109.891 -213.308 -195.529 -203.459 -37.6268 -70.6903 -76.044 -137.511 -83.615 PRESSAVG: 384600 -9.64913 -138.989 -90.9812 -102.211 -4.4515 -38.7672 -16.8194 -131.836 -14.4547 GPRESSAVG: 384600 -10.4787 -140.154 -92.3618 -101.385 -3.58561 -48.6716 -13.946 -126.858 -14.8732 TIMING: 384600 CPU: 1164.44, 0.00293633/step Wall: 1164.44, 0.00293633/step, 0.0941256 hours remaining, 209.523438 MB of memory in use. ENERGY: 384600 713.9235 2078.2850 1974.2359 110.7339 -205647.3443 17518.1115 116.3481 0.0000 34451.3979 -148684.3084 300.8726 -183135.7064 -148580.2716 300.7548 -110.1908 -77.0442 557289.4573 -9.5184 -9.6458 PRESSURE: 384640 -76.6964 -98.3146 -159.273 -61.0035 -235.001 43.4899 -94.5281 156.317 -195.358 GPRESSURE: 384640 -45.5865 -86.2258 -122.467 -83.7121 -200.238 81.8629 -80.7459 105.913 -168.88 PRESSAVG: 384640 32.4703 -93.9663 -205.522 -74.3348 15.1592 -176.907 -123.1 -92.412 64.9289 GPRESSAVG: 384640 27.8785 -91.3613 -202.027 -77.745 14.58 -176.123 -126.126 -84.7892 69.3316 TIMING: 384640 CPU: 1164.56, 0.00292694/step Wall: 1164.56, 0.00292694/step, 0.093792 hours remaining, 209.523438 MB of memory in use. ENERGY: 384640 765.1122 2071.7853 1961.3443 115.3928 -205413.1906 17425.0223 114.7777 0.0000 34371.6601 -148588.0959 300.1763 -182959.7560 -148497.1456 300.4078 -169.0185 -138.2348 557521.9169 37.5195 37.2633 PRESSURE: 384680 -57.1732 -314.066 -112.551 -277.106 -167.987 2.99638 -1.98731 79.0831 -200.35 GPRESSURE: 384680 -22.8331 -243.042 -26.1201 -289.705 -110.851 21.9809 -8.37371 34.8407 -195.825 PRESSAVG: 384680 -0.487252 -141.353 -146.093 -98.2928 -41.2176 10.8777 -58.1913 111.926 3.72584 GPRESSAVG: 384680 6.00046 -141.822 -146.221 -91.5446 -43.3912 4.55856 -60.7353 116.847 -1.16964 TIMING: 384680 CPU: 1164.68, 0.00302503/step Wall: 1164.68, 0.00302503/step, 0.0969019 hours remaining, 209.523438 MB of memory in use. ENERGY: 384680 728.6408 2151.2364 1984.0619 112.7110 -205967.3631 17765.1873 120.2980 0.0000 34532.4884 -148572.7395 301.5808 -183105.2278 -148475.9506 300.9528 -141.8368 -109.8364 557151.8489 -12.6597 -12.8535 PRESSURE: 384720 -10.0633 -231.78 64.8703 -210.96 3.49609 66.3356 117.946 145.833 99.754 GPRESSURE: 384720 12.6406 -189.04 70.1165 -245.524 33.0152 97.458 162.101 54.5196 151.973 PRESSAVG: 384720 1.14252 -169.774 -98.8338 -140.709 -22.9719 -85.0455 -0.400171 1.5965 18.0224 GPRESSAVG: 384720 -0.469813 -168.786 -105.757 -149.093 -24.2105 -76.216 13.7218 -16.1913 22.1074 TIMING: 384720 CPU: 1164.8, 0.00294879/step Wall: 1164.8, 0.00294879/step, 0.0944269 hours remaining, 209.523438 MB of memory in use. ENERGY: 384720 763.6212 2060.5877 1962.0143 128.0655 -205987.6889 18002.8158 119.0563 0.0000 34372.7704 -148578.7577 300.1860 -182951.5281 -148488.8407 300.5043 31.0623 65.8762 556897.8738 -1.2690 -0.8576 PRESSURE: 384760 -86.323 -99.1317 107.878 -107.101 -32.7603 -117.619 20.8684 -112.64 227.241 GPRESSURE: 384760 11.7218 -53.8359 139.12 -100.608 5.1886 -66.9297 52.2478 -41.8332 195.601 PRESSAVG: 384760 50.1579 -134.619 103.256 -122.389 -106.646 -29.8263 83.9382 -8.29081 1.32048 GPRESSAVG: 384760 48.7839 -132.76 111.017 -119.708 -107.255 -26.3696 74.8315 -8.85705 3.8601 TIMING: 384760 CPU: 1164.91, 0.0029536/step Wall: 1164.91, 0.0029536/step, 0.0945479 hours remaining, 209.523438 MB of memory in use. ENERGY: 384760 698.3753 2083.3989 1962.3963 119.2555 -205920.0351 17792.4530 114.0106 0.0000 34437.9799 -148712.1655 300.7554 -183150.1454 -148622.5220 301.2379 36.0525 70.8370 557324.0772 -18.3891 -18.2037 PRESSURE: 384800 -78.562 130.244 121.866 70.2345 -197.685 -63.4299 -2.53122 9.0675 220.637 GPRESSURE: 384800 -109.276 72.1629 172.069 58.1345 -128.693 -49.7698 -45.7676 -26.3859 274.729 PRESSAVG: 384800 -1.06974 -0.984756 97.1917 -44.2717 42.1905 14.8885 -20.0893 44.229 64.7947 GPRESSAVG: 384800 2.6998 1.1264 88.0486 -44.1962 43.6495 9.88914 -5.39619 47.9249 59.134 TIMING: 384800 CPU: 1165.03, 0.00292776/step Wall: 1165.03, 0.00292776/step, 0.0936883 hours remaining, 209.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 384800 733.1611 2076.7890 1992.3075 125.0778 -206085.2305 17901.0045 112.5791 0.0000 34397.6345 -148746.6770 300.4031 -183144.3115 -148648.4444 300.4897 -18.5367 12.2535 557826.2370 35.3052 35.1611 PRESSURE: 384840 -115.846 -14.0338 -62.8401 -73.7823 -188.855 -125.175 -131.376 -4.6234 104.665 GPRESSURE: 384840 -110.121 -44.1559 -70.1474 58.9628 -156.547 -212.17 -192.075 58.6857 172.374 PRESSAVG: 384840 -52.0896 115.539 96.915 60.8867 -84.6044 -29.454 -25.2022 79.3022 145.352 GPRESSAVG: 384840 -51.5402 117.196 104.459 61.8249 -84.7225 -22.8325 -36.9568 79.0164 145.077 TIMING: 384840 CPU: 1165.15, 0.00294026/step Wall: 1165.15, 0.00294026/step, 0.0940558 hours remaining, 209.523438 MB of memory in use. ENERGY: 384840 710.4557 2141.5683 1989.1567 123.1643 -206058.0923 17876.4790 110.4850 0.0000 34328.8516 -148777.9317 299.8024 -183106.7833 -148678.5248 300.7185 -66.6787 -31.4312 558559.1768 2.8861 2.9381 PRESSURE: 384880 146.394 55.633 -82.8852 -67.3317 34.7447 -46.3551 -90.1051 89.3034 -189.281 GPRESSURE: 384880 119.005 133.981 -87.3724 -152.54 78.0007 -68.4705 -145.915 164.265 -116.066 PRESSAVG: 384880 -39.6918 2.70015 -15.7092 -90.0069 47.449 -109.766 -33.7405 31.2357 33.3253 GPRESSAVG: 384880 -41.047 -2.29708 -15.8815 -84.7548 50.901 -118.695 -33.8316 36.9939 31.0909 TIMING: 384880 CPU: 1165.26, 0.00291907/step Wall: 1165.26, 0.00291907/step, 0.0933454 hours remaining, 209.523438 MB of memory in use. ENERGY: 384880 738.8826 2048.4053 1968.0964 118.9677 -205781.1568 17698.3460 109.0156 0.0000 34347.7761 -148751.6672 299.9677 -183099.4433 -148654.7217 300.4271 -2.7139 26.9799 558012.0483 13.6942 13.6483 PRESSURE: 384920 -93.7903 269.26 -137.874 141.85 -197.807 -9.18154 -41.1292 27.9921 350.321 GPRESSURE: 384920 -63.4214 299.837 -117.962 161.236 -155.68 -41.242 -111.677 -31.119 384.122 PRESSAVG: 384920 45.8253 162.058 -152.058 27.0884 23.2474 -12.2393 -106.163 73.4635 54.4342 GPRESSAVG: 384920 47.3706 167.551 -157.413 18.5535 18.633 -8.93148 -96.8135 78.7406 56.9965 TIMING: 384920 CPU: 1165.38, 0.00294579/step Wall: 1165.38, 0.00294579/step, 0.0941672 hours remaining, 209.523438 MB of memory in use. ENERGY: 384920 773.3967 2129.3046 1997.4935 122.5579 -205831.7400 17883.2649 109.6340 0.0000 34055.2793 -148760.8090 297.4132 -182816.0883 -148671.0277 299.5127 19.5747 55.0069 558418.8797 41.1689 41.0001 PRESSURE: 384960 178.472 11.9249 -368.947 -66.85 -43.3545 106.739 -278.573 86.356 241.267 GPRESSURE: 384960 197.751 1.9725 -275.708 -24.3871 -10.8739 177.767 -280.237 121.647 284.648 PRESSAVG: 384960 4.67436 46.4563 -187.391 -44.1867 -141.789 85.6601 -96.0298 90.3105 132.098 GPRESSAVG: 384960 4.05016 45.2015 -192.454 -42.7771 -140.561 84.8406 -97.4386 82.414 132.452 TIMING: 384960 CPU: 1165.5, 0.00296171/step Wall: 1165.5, 0.00296171/step, 0.094643 hours remaining, 209.523438 MB of memory in use. ENERGY: 384960 738.4615 2116.0639 2031.6723 122.0113 -206490.3803 18253.3310 100.1321 0.0000 34392.7947 -148735.9135 300.3608 -183128.7081 -148638.3604 300.1703 125.4615 157.1751 557873.7667 -1.6721 -1.3531 PRESSURE: 385000 5.73506 119.592 -95.9954 33.9306 -14.7392 57.5076 -11.8913 -75.0086 -30.3443 GPRESSURE: 385000 47.1487 148.704 -75.2071 23.6437 31.382 28.2392 -139.255 -58.5081 -24.3263 PRESSAVG: 385000 -34.8241 34.7305 -235.908 -45.751 -79.5723 88.0886 -131.094 8.04731 74.9125 GPRESSAVG: 385000 -35.5592 39.9127 -236.371 -50.3659 -79.4956 95.9867 -135.866 6.00067 76.4346 TIMING: 385000 CPU: 1165.62, 0.00296208/step Wall: 1165.62, 0.00296208/step, 0.0946221 hours remaining, 209.523438 MB of memory in use. ENERGY: 385000 775.0687 2022.9614 2005.6761 119.4342 -206056.1764 17940.4829 117.1910 0.0000 34339.9275 -148735.4347 299.8991 -183075.3621 -148639.7183 299.8538 -13.1161 18.0681 558220.7465 -13.1613 -12.8734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 385040 40.1575 21.5921 -180.794 -10.7172 -132.484 228.633 -94.0964 137.678 -14.6267 GPRESSURE: 385040 75.7904 49.8659 -174.429 12.6156 -77.0148 154.21 -70.2253 142.126 -6.78114 PRESSAVG: 385040 33.1762 83.7353 -131.987 24.2536 13.1663 167.43 -57.8588 51.5102 -100.717 GPRESSAVG: 385040 39.4437 81.1941 -117.442 29.8211 12.3717 160.2 -61.3213 65.6213 -105.347 TIMING: 385040 CPU: 1165.75, 0.0033785/step Wall: 1165.75, 0.0033785/step, 0.107887 hours remaining, 209.523438 MB of memory in use. ENERGY: 385040 720.5147 2067.5577 1990.3836 107.9831 -205779.9668 17785.9058 126.4657 0.0000 34164.4374 -148816.7188 298.3665 -182981.1562 -148726.5690 299.7261 -35.6510 -2.6685 557737.6708 -18.1247 -17.8438 PRESSURE: 385080 -24.7334 167.82 -88.629 129.366 190.958 88.7453 -6.55039 103.395 -50.3663 GPRESSURE: 385080 52.7564 93.5246 -142.531 158.888 203.474 -13.1597 -83.9441 223.823 -54.1522 PRESSAVG: 385080 -22.5467 -7.43999 -33.1536 -38.6451 99.38 61.001 46.9564 18.2369 -51.3744 GPRESSAVG: 385080 -27.7854 -12.114 -44.606 -44.0239 105.161 67.131 49.1225 5.59684 -51.8942 TIMING: 385080 CPU: 1165.87, 0.00291764/step Wall: 1165.87, 0.00291764/step, 0.0931376 hours remaining, 209.523438 MB of memory in use. ENERGY: 385080 718.7470 2093.9149 1976.9635 116.2474 -206340.5673 18006.0465 129.9270 0.0000 34457.3024 -148841.4187 300.9242 -183298.7211 -148743.3902 299.4033 38.6193 67.3595 557495.9528 8.4863 8.4937 PRESSURE: 385120 -196.593 168.946 -114.786 126.35 -190.586 -2.42162 5.07702 0.627909 -374.51 GPRESSURE: 385120 -156.762 74.6135 -142.446 160.771 -171.52 -26.899 -18.3403 5.0268 -337.962 PRESSAVG: 385120 66.1458 168.335 -112.543 134.169 67.2456 -59.6803 -12.0727 -46.1677 -165.319 GPRESSAVG: 385120 63.2893 171.378 -108.933 137.708 65.9905 -59.9922 -11.8851 -46.2809 -159.621 TIMING: 385120 CPU: 1165.99, 0.00292586/step Wall: 1165.99, 0.00292586/step, 0.0933676 hours remaining, 209.523438 MB of memory in use. ENERGY: 385120 757.4503 2060.2822 1991.6221 130.2348 -205713.2797 17670.6492 121.9279 0.0000 34120.6508 -148860.4623 297.9841 -182981.1132 -148767.2217 300.4841 -253.8963 -222.0815 557756.0957 -10.6426 -10.1137 PRESSURE: 385160 38.7165 -12.6823 9.69661 -70.7643 67.7807 -72.7135 44.691 -36.9814 -208.047 GPRESSURE: 385160 57.4068 -3.46887 -1.54779 -55.8185 119.332 -142.645 16.3151 -36.8938 -185.776 PRESSAVG: 385160 108.119 104.37 28.5333 45.996 122.63 -142.081 123.129 -129.738 -167.011 GPRESSAVG: 385160 107.782 94.819 27.6842 47.4621 123.36 -147.316 121.544 -133.66 -168.813 TIMING: 385160 CPU: 1166.11, 0.00299806/step Wall: 1166.11, 0.00299805/step, 0.0956379 hours remaining, 209.523438 MB of memory in use. ENERGY: 385160 727.1326 2129.3631 1961.3458 102.9584 -205883.8193 17751.2626 107.4787 0.0000 34131.8665 -148972.4116 298.0821 -183104.2781 -148879.3359 299.0746 -33.8498 -3.0126 557226.9242 21.2460 20.7764 PRESSURE: 385200 -324.555 -84.104 -29.1717 -192.522 150.673 -80.3567 -0.312767 -114.933 -269.661 GPRESSURE: 385200 -304.575 -121.85 74.9399 -175.773 230.42 -124.593 -33.0763 -56.4567 -275.647 PRESSAVG: 385200 78.0732 -3.10607 -16.3536 -91.453 211.982 -101.782 12.9533 -101.771 -190.747 GPRESSAVG: 385200 83.9086 -3.58934 -7.74081 -90.0255 207.765 -94.5004 9.78913 -97.1963 -192.17 TIMING: 385200 CPU: 1166.22, 0.00290355/step Wall: 1166.22, 0.00290355/step, 0.0925909 hours remaining, 209.523438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 385200 734.6265 2072.9920 1992.2522 107.3617 -205663.4346 17475.2563 106.1073 0.0000 34258.2806 -148916.5580 299.1861 -183174.8387 -148812.4451 298.9826 -147.8477 -116.6010 557572.9973 33.1028 33.1678 PRESSURE: 385240 -237.137 37.3104 -26.2664 -32.7757 -231.399 -26.0858 -48.0193 -96.4792 2.5062 GPRESSURE: 385240 -265.074 65.6431 34.1598 -86.3117 -188.171 19.5285 -61.3159 -144.104 90.5715 PRESSAVG: 385240 3.61921 10.5745 37.9997 -79.366 20.9608 4.16394 42.4307 -40.0953 -91.3089 GPRESSAVG: 385240 -1.22137 18.1542 29.3618 -83.808 22.9707 -1.64798 47.0482 -30.3504 -87.5992 TIMING: 385240 CPU: 1166.34, 0.00293698/step Wall: 1166.34, 0.00293698/step, 0.0936243 hours remaining, 209.523438 MB of memory in use. ENERGY: 385240 755.8514 2034.0689 2009.7334 123.3380 -205769.1632 17544.8769 109.4866 0.0000 34351.8855 -148839.9225 300.0036 -183191.8080 -148738.3643 299.5969 -155.3431 -120.8908 557596.0288 -22.2429 -21.9500 PRESSURE: 385280 61.2354 -14.036 82.8589 -73.0811 -53.2101 92.1829 -33.707 19.085 35.0472 GPRESSURE: 385280 64.8971 -23.2111 146.136 -88.9286 16.6741 70.7671 -33.5721 102.791 51.9725 PRESSAVG: 385280 29.8288 2.10504 38.7336 -69.1687 -82.3791 66.5383 -24.3101 -14.4921 62.1927 GPRESSAVG: 385280 31.5625 -1.8311 40.0763 -69.2625 -81.6974 66.009 -19.3465 -21.8436 59.3093 TIMING: 385280 CPU: 1166.46, 0.0029486/step Wall: 1166.46, 0.0029486/step, 0.0939622 hours remaining, 209.816406 MB of memory in use. ENERGY: 385280 726.9297 2046.9521 2008.9089 124.9613 -205944.8839 17810.6161 126.5645 0.0000 34227.5845 -148872.3668 298.9180 -183099.9513 -148777.2791 298.6674 14.3575 44.5146 557097.4953 3.2141 3.0582 PRESSURE: 385320 -237.593 158.794 140.36 119.269 16.249 80.0082 -66.8667 -12.5884 79.2944 GPRESSURE: 385320 -147.728 95.0487 115.387 139.079 58.138 29.6851 -61.1976 10.8645 37.462 PRESSAVG: 385320 27.9363 55.1461 83.0809 5.40133 79.4379 121.849 -84.7187 28.2847 43.3592 GPRESSAVG: 385320 27.306 56.2666 87.6933 9.86556 80.7183 119.883 -89.0858 29.0703 41.3855 TIMING: 385320 CPU: 1166.58, 0.00292803/step Wall: 1166.58, 0.00292803/step, 0.093274 hours remaining, 209.816406 MB of memory in use. ENERGY: 385320 747.8116 2043.0235 1996.2000 130.9924 -206065.7902 17762.8988 120.7612 0.0000 34333.8231 -148930.2796 299.8458 -183264.1027 -148836.3091 299.3091 -47.3500 -17.3759 557220.5494 50.2445 49.8033 PRESSURE: 385360 -170.287 40.1934 96.5314 -1.84917 -138.66 88.8333 -60.5888 57.4943 -243.002 GPRESSURE: 385360 -114.032 25.1885 131.076 58.7946 -144.973 137.017 -34.6434 75.0458 -203.672 PRESSAVG: 385360 -19.2389 -3.5946 85.0247 -49.7839 26.8728 140.387 -98.1873 75.8169 18.1664 GPRESSAVG: 385360 -17.5035 -6.43829 78.0455 -42.9317 26.952 144.658 -97.563 77.9132 17.3621 TIMING: 385360 CPU: 1166.7, 0.00302171/step Wall: 1166.7, 0.00302171/step, 0.0962248 hours remaining, 209.816406 MB of memory in use. ENERGY: 385360 752.8753 2108.2958 1966.3332 121.7458 -205949.9700 17598.1960 118.3970 0.0000 34324.7455 -148959.3814 299.7665 -183284.1269 -148869.6944 299.4925 -183.9830 -154.2256 556471.6513 8.6001 8.9369 PRESSURE: 385400 -184.589 51.1811 122.744 39.4459 -143.746 -62.128 113.992 -47.2448 114.45 GPRESSURE: 385400 -202.401 13.2196 137.958 54.4719 -63.4716 -33.8139 94.7778 -82.2547 143.729 PRESSAVG: 385400 66.0631 -48.7403 60.0243 -66.7868 -196.158 77.3645 -32.0339 82.3089 88.2632 GPRESSAVG: 385400 67.8439 -43.9666 57.4096 -80.071 -193.998 81.357 -25.7895 78.5074 85.4321 TIMING: 385400 CPU: 1166.82, 0.0029825/step Wall: 1166.82, 0.0029825/step, 0.094943 hours remaining, 209.816406 MB of memory in use. ENERGY: 385400 749.0711 2090.5249 2004.4363 121.1755 -205797.3173 17554.5988 120.2750 0.0000 34223.8830 -148933.3526 298.8857 -183157.2356 -148836.7703 298.7831 -71.2951 -40.7143 556226.5320 -13.9439 -13.5741 PRESSURE: 385440 27.2543 -143.614 -57.009 -176.266 -23.5275 109.268 24.2526 65.3571 85.2129 GPRESSURE: 385440 19.207 -136.622 -70.8184 -150.099 -21.4737 81.6381 45.8179 -0.0121009 185.528 PRESSAVG: 385440 -2.78126 -39.0211 -14.1444 -58.3802 -97.083 99.9407 24.8267 72.9931 146.466 GPRESSAVG: 385440 -2.88583 -38.293 -8.90824 -47.8175 -98.916 82.9613 14.4363 79.8612 149.63 TIMING: 385440 CPU: 1166.94, 0.0030162/step Wall: 1166.94, 0.0030162/step, 0.0959822 hours remaining, 209.816406 MB of memory in use. ENERGY: 385440 752.6172 2054.0283 1984.6870 111.7328 -205864.8810 17724.4543 111.2616 0.0000 34165.3248 -148960.7750 298.3743 -183126.0998 -148860.4687 298.4703 29.6466 61.0870 556595.3200 15.5338 15.9429 PRESSURE: 385480 89.7016 -54.5402 -55.2186 -105.934 -135.227 -79.6233 2.76225 -63.2394 139.318 GPRESSURE: 385480 111.564 -9.77685 -61.1615 -98.2409 -115.867 -79.9706 -127.48 -32.4094 199.812 PRESSAVG: 385480 -139.339 -75.686 -32.8864 -130.34 -26.1898 46.9931 40.1008 32.7897 122.774 GPRESSAVG: 385480 -142.909 -83.2793 -35.4936 -129.288 -27.88 50.4945 49.3964 34.3279 128.462 TIMING: 385480 CPU: 1167.06, 0.00296524/step Wall: 1167.06, 0.00296524/step, 0.0943277 hours remaining, 209.816406 MB of memory in use. ENERGY: 385480 770.1991 2062.5145 2002.4547 119.1074 -206167.7219 17813.5655 112.4520 0.0000 34410.1633 -148877.2653 300.5125 -183287.4287 -148787.1614 298.7974 31.2644 65.1695 556192.0075 -14.2515 -14.1089 PRESSURE: 385520 317.913 -73.777 -136.951 -96.8201 -42.448 117.806 -82.4222 154.058 297.921 GPRESSURE: 385520 279.946 -96.2268 -70.9808 -39.2022 67.6406 106.792 -103.706 186.294 318.152 PRESSAVG: 385520 78.7699 -8.92602 -181.208 -43.4337 -132.212 -7.77498 -133.556 31.6554 113.206 GPRESSAVG: 385520 80.1816 -7.60656 -189.396 -49.4994 -135.53 4.84122 -136.422 25.5529 116.475 TIMING: 385520 CPU: 1167.17, 0.00293018/step Wall: 1167.17, 0.00293018/step, 0.0931798 hours remaining, 209.816406 MB of memory in use. ENERGY: 385520 756.8980 2101.8816 1989.5699 109.0300 -206350.3906 18097.6451 120.1255 0.0000 34278.2120 -148897.0285 299.3602 -183175.2405 -148809.3754 299.4908 191.1289 221.9129 556361.8086 19.9215 20.3756 PRESSURE: 385560 87.29 -126.154 -157.773 -90.1305 296.408 152.05 -67.5715 87.1385 131.928 GPRESSURE: 385560 149.589 -183.95 -77.0108 32.795 320.447 22.7678 -47.3713 176.224 151.378 PRESSAVG: 385560 102.284 21.3937 -154.96 22.7769 -47.0302 35.2522 -81.8695 23.0373 50.2391 GPRESSAVG: 385560 103.129 20.8871 -148.108 21.8564 -38.7359 26.9663 -83.257 20.794 41.3753 TIMING: 385560 CPU: 1167.29, 0.00300585/step Wall: 1167.29, 0.00300585/step, 0.0955526 hours remaining, 209.816406 MB of memory in use. ENERGY: 385560 717.8290 2088.2078 1989.9729 116.0038 -206249.5969 17986.0000 109.5203 0.0000 34323.3048 -148918.7584 299.7540 -183242.0631 -148827.6093 299.7385 171.8754 207.1378 556291.5828 35.1642 35.2563 PRESSURE: 385600 369.632 2.18164 -120.638 26.4974 269.718 26.4073 -40.739 18.3696 108.657 GPRESSURE: 385600 361.478 100.626 -70.7623 5.40332 312.948 49.5165 9.2121 85.8509 159.1 PRESSAVG: 385600 9.29679 11.9206 -98.135 49.8117 186.42 98.3286 -7.69578 57.0112 -34.3172 GPRESSAVG: 385600 7.73321 20.9078 -90.0577 49.6588 182.622 92.4209 -14.4707 73.6024 -29.0836 TIMING: 385600 CPU: 1167.41, 0.00296024/step Wall: 1167.41, 0.00296024/step, 0.09407 hours remaining, 209.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 385600 704.7589 2097.8780 1987.3961 118.9604 -206222.6842 17992.5955 113.2799 0.0000 34258.5777 -148949.2376 299.1887 -183207.8153 -148856.6364 299.7065 249.3359 277.8422 556479.4587 53.7999 53.7573 PRESSURE: 385640 -108.555 -61.2592 -42.5709 -40.0435 -67.8842 -31.2244 2.65162 -78.9899 -198.308 GPRESSURE: 385640 -40.8659 -36.3242 -81.6439 -122.016 -91.3632 -48.8616 43.4519 -108.253 -138.132 PRESSAVG: 385640 42.1715 -52.8505 -142.774 -30.7415 -88.2013 -0.742568 -67.657 -34.5502 -70.2727 GPRESSAVG: 385640 40.9412 -67.5263 -147.434 -27.4914 -85.7721 4.94584 -61.4688 -46.9169 -69.9906 TIMING: 385640 CPU: 1167.53, 0.00295887/step Wall: 1167.53, 0.00295887/step, 0.0939934 hours remaining, 209.816406 MB of memory in use. ENERGY: 385640 786.8322 2109.8767 1990.2132 114.0641 -206189.9930 17816.9308 117.7521 0.0000 34308.1887 -148946.1353 299.6219 -183254.3240 -148848.0353 299.3647 -124.9159 -90.1204 557716.8187 -38.7675 -38.2738 PRESSURE: 385680 -200.116 -27.3902 -157.461 17.8328 -119.487 175.89 -218.339 146.016 137.845 GPRESSURE: 385680 -163.549 -75.1821 -76.1094 42.5403 -67.5172 194.175 -188.564 168.901 152.225 PRESSAVG: 385680 -27.2388 -51.5101 -46.5854 -12.5018 51.7093 22.2115 -55.0011 -10.6363 -61.9117 GPRESSAVG: 385680 -26.2681 -38.0611 -46.5752 -16.9604 52.34 15.5687 -53.9053 -14.5714 -63.815 TIMING: 385680 CPU: 1167.65, 0.00298606/step Wall: 1167.65, 0.00298606/step, 0.0948239 hours remaining, 209.816406 MB of memory in use. ENERGY: 385680 768.4915 2075.9196 2005.2704 133.5538 -206042.0242 17763.3258 125.8129 0.0000 34317.4152 -148852.2351 299.7025 -183169.6503 -148747.8917 299.5502 -60.5861 -26.2802 557858.9984 -12.4804 -12.5811 PRESSURE: 385720 203.184 -127.399 45.3636 -117.151 148.545 143.709 -85.5915 88.4791 282.084 GPRESSURE: 385720 222.041 -120.333 21.4746 -141.008 178.948 193.616 -28.7555 60.7984 320.754 PRESSAVG: 385720 -50.7316 -65.0238 74.7774 -37.503 131.325 123.601 -26.412 67.1067 95.8433 GPRESSAVG: 385720 -52.3917 -70.2134 69.9663 -38.8675 125.758 134.913 -19.6527 65.1355 102.902 TIMING: 385720 CPU: 1167.77, 0.00297439/step Wall: 1167.77, 0.00297439/step, 0.0944203 hours remaining, 209.816406 MB of memory in use. ENERGY: 385720 703.4016 2101.4453 1977.2674 122.0607 -206322.2728 18152.9155 116.4037 0.0000 34287.1758 -148861.6028 299.4384 -183148.7786 -148758.2555 300.1273 211.2708 240.5811 557241.8762 58.8124 58.7560 PRESSURE: 385760 -295.309 -86.6058 98.6046 -72.8647 -40.9292 -92.0848 -18.3761 -121.268 -250.28 GPRESSURE: 385760 -329.793 -24.7416 70.5175 -155.149 3.19913 -81.0538 25.0247 -63.7299 -163.597 PRESSAVG: 385760 -85.6657 -46.8151 115.371 -40.5147 124.786 -19.817 -12.7776 -52.8809 13.676 GPRESSAVG: 385760 -83.7072 -42.4751 110.351 -46.4825 131.322 -24.5673 -18.9507 -46.2284 4.38828 TIMING: 385760 CPU: 1167.89, 0.00294723/step Wall: 1167.89, 0.00294723/step, 0.0935253 hours remaining, 209.816406 MB of memory in use. ENERGY: 385760 747.3654 2071.2506 1989.2199 122.9078 -205772.3013 17597.3824 110.2678 0.0000 34205.4709 -148928.4365 298.7249 -183133.9074 -148830.5195 299.3602 -195.5061 -163.3969 558373.6677 17.5989 17.3342 PRESSURE: 385800 -145.999 -38.7236 298.763 -35.1514 50.6976 53.96 247.654 36.9388 73.6688 GPRESSURE: 385800 -101.659 -63.8344 235.007 -21.9479 89.1365 88.4122 265.024 31.5898 92.3366 PRESSAVG: 385800 -57.6155 -92.1766 133.942 -84.5766 31.9991 56.9515 40.6562 20.019 11.5153 GPRESSAVG: 385800 -58.6736 -95.4796 146.05 -78.8227 28.3174 61.8001 40.327 22.1776 16.0266 TIMING: 385800 CPU: 1168.01, 0.0029729/step Wall: 1168.01, 0.0029729/step, 0.0943071 hours remaining, 209.816406 MB of memory in use. ENERGY: 385800 743.6131 2030.6426 1992.5406 123.9192 -205978.6358 17895.0386 111.9378 0.0000 34149.3028 -148931.6411 298.2344 -183080.9439 -148840.7864 299.3708 -7.2107 26.6046 557648.9767 -4.7004 -4.7766 PRESSURE: 385840 32.8129 -68.0043 60.0529 -8.91106 -72.8549 -36.4826 123.484 -53.0234 -6.83037 GPRESSURE: 385840 74.4452 -90.9105 77.2193 -12.6558 -3.09873 -44.9316 164.929 -71.4789 -12.0596 PRESSAVG: 385840 -23.306 -70.5261 101.143 -37.1976 67.1056 -8.32067 114.449 -9.72265 -48.153 GPRESSAVG: 385840 -21.4516 -75.4555 95.0437 -26.8966 69.4836 -9.0017 118.347 -11.8176 -52.6848 TIMING: 385840 CPU: 1168.12, 0.00294287/step Wall: 1168.12, 0.00294286/step, 0.0933215 hours remaining, 209.816406 MB of memory in use. ENERGY: 385840 715.3844 2127.9233 1983.9842 116.6639 -206076.7319 17681.2999 119.2038 0.0000 34339.4909 -148992.7814 299.8953 -183332.2723 -148895.9926 299.1499 -15.6241 19.7623 556716.7192 -1.4511 -1.5509 PRESSURE: 385880 180.261 -12.0806 -145.853 26.9565 94.0863 -105.043 -137.195 -81.9942 -11.8422 GPRESSURE: 385880 231.62 -10.6935 -137.901 42.2576 67.5546 -155.229 -81.2996 -25.0674 53.1437 PRESSAVG: 385880 66.2537 41.6997 -127.44 95.0391 22.1224 -139.626 -89.5746 -150.687 -78.4905 GPRESSAVG: 385880 69.5876 42.9337 -130.663 95.2661 23.2698 -140.076 -86.2837 -150.613 -82.1038 TIMING: 385880 CPU: 1168.24, 0.00292832/step Wall: 1168.24, 0.00292832/step, 0.0928279 hours remaining, 209.816406 MB of memory in use. ENERGY: 385880 711.6648 2087.9355 1983.4186 112.0060 -206286.5539 17921.7628 131.4366 0.0000 34277.0513 -149061.2782 299.3500 -183338.3296 -148969.8039 299.9006 87.5018 117.4394 556983.1622 3.2952 3.5845 PRESSURE: 385920 -216.853 24.8151 68.5083 35.1127 137.345 -0.403986 47.0075 35.2785 -69.0898 GPRESSURE: 385920 -179.709 30.624 63.501 15.3527 204.855 -85.5854 -13.3456 112.194 -85.6891 PRESSAVG: 385920 14.8911 -64.1729 -17.6624 -42.8196 121.663 2.24528 -28.0543 55.2725 -131.49 GPRESSAVG: 385920 16.1622 -66.2635 -7.31147 -49.1821 121.172 9.87786 -39.0357 49.3879 -132.332 TIMING: 385920 CPU: 1168.36, 0.00292743/step Wall: 1168.36, 0.00292743/step, 0.092767 hours remaining, 209.816406 MB of memory in use. ENERGY: 385920 754.1549 2067.7814 1989.8776 119.6972 -206061.7880 17742.8836 125.6473 0.0000 34150.9371 -149110.8088 298.2486 -183261.7459 -149013.9857 299.2217 -49.5326 -20.1812 557047.1317 1.6881 1.6674 PRESSURE: 385960 65.5581 96.1682 267.881 104.58 19.011 -20.5233 196.838 -2.51096 18.2472 GPRESSURE: 385960 85.8296 122.478 240.735 164.277 93.5082 -69.4424 213.655 41.8462 18.2345 PRESSAVG: 385960 -19.0192 69.1482 102.307 79.6322 9.6417 -51.6193 55.0726 -31.5535 -163.186 GPRESSAVG: 385960 -21.1842 70.73 99.4054 81.5908 4.5985 -56.425 55.6004 -29.5178 -156.761 TIMING: 385960 CPU: 1168.47, 0.00291851/step Wall: 1168.47, 0.00291851/step, 0.0924518 hours remaining, 209.816406 MB of memory in use. ENERGY: 385960 716.4335 2068.4985 2000.6254 113.0381 -206066.1466 17875.0864 107.1856 0.0000 34117.1663 -149068.1128 297.9537 -183185.2790 -148976.0360 298.6616 34.2721 65.8574 556892.7620 -57.5210 -57.7824 PRESSURE: 386000 -91.6622 85.9572 215.165 39.291 19.8754 197.87 30.1659 238.383 -165.5 GPRESSURE: 386000 -73.9724 182.428 175.765 20.9272 100.787 190.145 113.887 175.237 -171.789 PRESSAVG: 386000 80.1796 71.7137 278.388 54.5243 -3.84425 46.1592 153.928 65.2894 27.7028 GPRESSAVG: 386000 77.5412 81.9289 278.047 52.3822 -4.06056 39.5222 161.372 74.2686 29.731 TIMING: 386000 CPU: 1168.59, 0.00294594/step Wall: 1168.59, 0.00294594/step, 0.0932883 hours remaining, 209.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 386000 735.7985 2087.2601 1987.5161 120.6535 -206017.0254 17690.6014 111.8027 0.0000 34272.2935 -149011.0997 299.3085 -183283.3932 -148915.0693 299.8018 -79.0956 -48.3247 556671.6513 34.6794 34.4039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 386000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 386000 WRITING COORDINATES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 386000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 386040 120.796 72.8013 232.883 27.5157 -124.382 71.252 -22.1189 160.1 79.7921 GPRESSURE: 386040 151.214 58.4182 133.618 115.643 -91.0581 58.5097 9.5316 215.38 110.188 PRESSAVG: 386040 32.1802 90.2654 204.002 41.2259 59.7414 141.401 -14.2732 214.825 -178.524 GPRESSAVG: 386040 31.9541 84.4249 194.54 44.0063 57.3097 147.02 -5.61459 205.698 -176.058 TIMING: 386040 CPU: 1168.73, 0.00345478/step Wall: 1168.73, 0.00345478/step, 0.109363 hours remaining, 209.941406 MB of memory in use. ENERGY: 386040 699.8511 2095.6857 1999.1907 114.0502 -206153.9334 17619.1896 120.9413 0.0000 34427.1588 -149077.8661 300.6609 -183505.0249 -148983.7204 299.4186 25.4018 56.7815 556678.7092 -28.8676 -28.9315 PRESSURE: 386080 44.3723 12.0579 154.57 -83.264 -59.6118 -21.7844 -35.5417 91.816 9.06334 GPRESSURE: 386080 118.229 49.3293 157.58 -54.865 -30.7227 -54.0691 34.4443 68.9158 -3.10918 PRESSAVG: 386080 59.3189 10.1846 182.228 -69.185 -49.7295 -30.7622 -51.206 70.3423 29.1337 GPRESSAVG: 386080 60.8657 10.5617 190.058 -74.1571 -45.0467 -38.2034 -64.1719 71.4878 21.9066 TIMING: 386080 CPU: 1168.85, 0.00288574/step Wall: 1168.85, 0.00288574/step, 0.0913175 hours remaining, 209.941406 MB of memory in use. ENERGY: 386080 702.5140 2072.7846 1974.7391 117.9791 -206006.1815 17739.5161 117.3410 0.0000 34224.4143 -149056.8932 298.8903 -183281.3075 -148963.6594 299.9301 -2.0587 28.1325 556427.6630 12.9077 12.5752 PRESSURE: 386120 -37.2035 37.4656 189.484 -32.7359 -149.323 -161.819 85.7245 -14.6446 289.614 GPRESSURE: 386120 31.5431 -30.6321 137.518 -0.0636051 -159.276 -164.311 93.8578 13.8221 337.631 PRESSAVG: 386120 -111.33 127.852 215.067 46.1235 -12.4389 -159.001 58.5632 -16.8454 21.0009 GPRESSAVG: 386120 -112.266 128.205 206.791 40.1154 -16.8422 -149.884 62.7344 -23.4417 25.2888 TIMING: 386120 CPU: 1168.96, 0.00292386/step Wall: 1168.96, 0.00292387/step, 0.0924916 hours remaining, 209.941406 MB of memory in use. ENERGY: 386120 713.2852 2051.2609 1983.4710 108.7122 -206111.6878 17832.9272 113.0360 0.0000 34275.4622 -149033.5331 299.3361 -183308.9953 -148933.1595 299.1050 34.3626 69.9658 556339.0991 -34.2560 -34.6063 PRESSURE: 386160 15.1729 -18.6699 73.4364 -8.04156 -164.341 -111.489 67.2051 -45.6118 85.195 GPRESSURE: 386160 74.3098 -19.4825 96.8878 -80.9634 -135.282 -19.7304 34.3124 -14.6308 97.5804 PRESSAVG: 386160 128.324 27.4678 -44.8169 -3.36856 -198.526 -124.628 -89.8004 -5.85542 69.8741 GPRESSAVG: 386160 128.966 27.671 -38.4354 4.40568 -195.235 -125.047 -90.9704 -6.71691 66.031 TIMING: 386160 CPU: 1169.08, 0.00291704/step Wall: 1169.08, 0.00291704/step, 0.0922433 hours remaining, 209.941406 MB of memory in use. ENERGY: 386160 774.6930 2068.5120 1956.9445 124.3029 -206163.2364 17839.4464 116.6989 0.0000 34286.7202 -148995.9185 299.4345 -183282.6387 -148896.7720 299.0752 -21.3244 12.2027 556139.7583 -0.1090 -0.0794 PRESSURE: 386200 487.227 175.917 -124.945 242.921 -76.3817 116.093 -115.254 101.578 -60.2503 GPRESSURE: 386200 579.472 147.877 -138.458 234.754 -117.653 155.503 -120.481 40.3293 -9.4998 PRESSAVG: 386200 196.374 -18.4336 35.5906 26.6402 -90.8856 -144.124 31.056 -116.033 -108.658 GPRESSAVG: 386200 198.067 -13.1173 39.2049 23.2951 -92.2594 -151.747 29.7047 -104.026 -110.269 TIMING: 386200 CPU: 1169.2, 0.00298986/step Wall: 1169.2, 0.00298986/step, 0.0945129 hours remaining, 209.941406 MB of memory in use. ENERGY: 386200 748.5734 2067.4986 1967.8701 124.3038 -206256.7837 18023.3631 123.0109 0.0000 34186.1554 -149016.0085 298.5562 -183202.1639 -148913.1487 299.7525 116.8649 150.7728 555999.7048 -1.0565 -1.4874 PRESSURE: 386240 -455.731 -211.718 98.8909 -120.16 -422.054 44.7033 81.7995 -19.6278 -466.95 GPRESSURE: 386240 -434.706 -203.257 56.4265 -83.1189 -408.731 -15.1019 62.1367 -12.347 -400.206 PRESSAVG: 386240 51.2342 -80.3986 -73.7973 5.43202 28.7843 67.5161 -76.414 21.3074 -162.656 GPRESSAVG: 386240 55.9347 -85.1075 -83.5363 9.83924 27.0482 63.632 -74.1607 21.3122 -165.487 TIMING: 386240 CPU: 1169.32, 0.00296853/step Wall: 1169.32, 0.00296853/step, 0.0938056 hours remaining, 209.941406 MB of memory in use. ENERGY: 386240 770.5660 2051.6683 1992.5677 129.3074 -205565.9435 17200.8882 124.1127 0.0000 34264.4378 -149032.3953 299.2399 -183296.8331 -148933.2742 299.1050 -448.2447 -414.5477 556839.1925 -27.5460 -27.5014 PRESSURE: 386280 -75.519 -215.012 -130.178 -192.247 -88.4015 42.0414 -75.6175 -64.1608 -143.067 GPRESSURE: 386280 -39.4078 -246.164 -193.127 -75.0802 -79.0858 4.26085 -16.6104 -74.7609 -82.2136 PRESSAVG: 386280 -6.61985 -48.5948 -35.4148 8.90745 -93.7273 75.0838 -20.0413 -20.3113 -63.7999 GPRESSAVG: 386280 -16.7913 -52.2493 -28.0527 11.6017 -91.9298 84.5865 -19.3467 -27.7549 -54.6707 TIMING: 386280 CPU: 1169.43, 0.00289259/step Wall: 1169.43, 0.00289259/step, 0.0913738 hours remaining, 209.941406 MB of memory in use. ENERGY: 386280 746.7664 2033.7833 1987.1851 127.1894 -205751.1922 17545.2429 117.7133 0.0000 34122.3845 -149070.9271 297.9993 -183193.3117 -148973.5465 298.4438 -102.3291 -66.9024 555989.2133 -54.7157 -54.4639 PRESSURE: 386320 48.4906 -189.063 -128.971 -189.036 -15.5183 477.284 -58.5394 291.523 -200.934 GPRESSURE: 386320 54.0743 -157.746 -256.094 -176.137 14.0227 436.671 -42.9982 353.525 -140.401 PRESSAVG: 386320 123.58 -71.6853 -140.724 -67.7983 3.3698 156.886 -65.3004 11.4949 -112.423 GPRESSAVG: 386320 129.773 -62.5192 -142.564 -81.1325 0.682111 157.202 -69.9284 16.2038 -117.947 TIMING: 386320 CPU: 1169.55, 0.00289542/step Wall: 1169.55, 0.00289542/step, 0.091431 hours remaining, 209.941406 MB of memory in use. ENERGY: 386320 734.1828 2054.5050 1968.6516 123.1523 -206088.9554 17616.1346 103.5653 0.0000 34345.5203 -149143.2435 299.9480 -183488.7638 -149048.2110 299.3410 -55.9873 -24.1014 555722.1392 4.8425 4.1695 PRESSURE: 386360 110.446 -33.1939 33.5047 -49.1182 79.323 87.7875 31.2494 -73.3701 -240.43 GPRESSURE: 386360 160.189 -96.5994 37.8058 -28.1769 94.5142 63.3386 126.11 23.4794 -197.306 PRESSAVG: 386360 84.3748 -80.0427 -86.925 -79.6747 -67.1245 285.481 -59.6153 111.584 -80.0803 GPRESSAVG: 386360 75.6502 -95.9717 -88.4629 -64.05 -62.97 295.032 -48.401 109.811 -75.1848 TIMING: 386360 CPU: 1169.67, 0.002994/step Wall: 1169.67, 0.002994/step, 0.0945105 hours remaining, 209.941406 MB of memory in use. ENERGY: 386360 723.6284 2077.6022 1957.5055 132.4816 -206089.4475 17735.7218 118.3390 0.0000 34139.5175 -149204.6515 298.1489 -183344.1691 -149103.1428 298.8191 -16.8869 19.1324 556555.5477 -20.9434 -20.8349 PRESSURE: 386400 216.547 103.42 247.118 63.3796 291.056 92.8037 156.092 -30.1692 321.847 GPRESSURE: 386400 296.315 137.521 240.356 76.0577 283.238 112.942 149.431 0.80192 341.21 PRESSAVG: 386400 5.72302 -90.0646 181.199 -128.985 5.06496 174.475 137.065 13.9948 -109.286 GPRESSAVG: 386400 5.13161 -81.455 175.988 -144.207 6.39791 152.048 130.014 24.0885 -110.377 TIMING: 386400 CPU: 1169.79, 0.00294102/step Wall: 1169.79, 0.00294102/step, 0.0928054 hours remaining, 209.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 386400 772.7227 2114.5840 1986.1333 112.9081 -206530.7701 18145.8288 115.7015 0.0000 34161.5892 -149121.3026 298.3417 -183282.8918 -149029.7139 297.2333 276.4834 306.9210 555822.0265 -32.8328 -32.9491 PRESSURE: 386440 -250.59 71.0199 272.981 64.8198 102.869 31.7563 130.818 19.2403 -347.481 GPRESSURE: 386440 -176.777 30.8163 276.279 -37.3911 102.726 98.0219 145.299 47.7948 -316.342 PRESSAVG: 386440 -134.883 76.3067 191.753 59.1759 200.505 61.772 45.2918 18.2675 7.71465 GPRESSAVG: 386440 -131.531 75.3839 192.55 62.2606 193.757 78.1953 50.7208 5.08102 12.0008 TIMING: 386440 CPU: 1169.91, 0.00297759/step Wall: 1169.91, 0.00297759/step, 0.0939263 hours remaining, 209.941406 MB of memory in use. ENERGY: 386440 755.1478 2076.6545 1975.2455 117.5923 -205916.2206 17664.4193 109.4373 0.0000 34105.7306 -149111.9932 297.8538 -183217.7238 -149016.4517 298.8433 -165.0673 -130.1311 557890.0079 24.4453 24.7421 PRESSURE: 386480 -109.9 137.198 158.578 103.677 51.5566 -200.943 80.3383 -193.306 163.314 GPRESSURE: 386480 -14.0294 110.634 171.769 95.7715 69.3334 -253.259 48.6746 -122.916 143.341 PRESSAVG: 386480 -32.754 100.745 177.094 87.7519 97.9689 146.463 70.7988 134.488 26.1494 GPRESSAVG: 386480 -37.741 101.237 182.087 83.988 101.639 140.517 62.4795 135.551 26.4252 TIMING: 386480 CPU: 1170.02, 0.00295824/step Wall: 1170.02, 0.00295824/step, 0.0932832 hours remaining, 209.941406 MB of memory in use. ENERGY: 386480 762.9598 2108.7702 1966.9918 121.1864 -206631.4678 17925.8949 119.1514 0.0000 34488.4235 -149138.0898 301.1960 -183626.5133 -149045.6345 299.7286 34.9900 66.2149 556656.0501 30.4548 30.1078 PRESSURE: 386520 157.264 1.76556 -207.214 -59.9754 152.049 -61.09 -169.877 11.6931 200.885 GPRESSURE: 386520 255.971 -1.64782 -253.318 -57.011 193.167 -19.7941 -180.983 -56.0489 168.709 PRESSAVG: 386520 -25.7802 35.7241 -28.2432 -16.1352 35.9089 -139.474 -45.0983 -96.5306 -47.1735 GPRESSAVG: 386520 -20.1914 37.9293 -36.0571 -9.19551 34.983 -140.09 -46.853 -100.282 -52.0601 TIMING: 386520 CPU: 1170.14, 0.00295838/step Wall: 1170.14, 0.00295838/step, 0.0932546 hours remaining, 209.941406 MB of memory in use. ENERGY: 386520 764.0983 2078.2223 1974.7257 124.0467 -206436.8101 17991.0830 113.8366 0.0000 34122.1181 -149268.6794 297.9969 -183390.7975 -149178.0328 299.3022 170.0662 205.9490 556186.3898 -12.3483 -12.4228 PRESSURE: 386560 27.1391 -124.58 -2.6214 -209.099 -57.9659 18.0975 77.0531 80.0105 150.49 GPRESSURE: 386560 113.69 -121.152 -28.8959 -81.308 -54.1923 59.531 101.426 43.4301 153.286 PRESSAVG: 386560 38.2475 25.4946 -59.6409 -41.7419 -77.5358 -80.8822 -1.14358 -2.86934 5.95259 GPRESSAVG: 386560 38.9744 20.8052 -54.1871 -46.4326 -77.1411 -73.1188 6.1076 -4.76718 4.55878 TIMING: 386560 CPU: 1170.26, 0.00291551/step Wall: 1170.26, 0.00291552/step, 0.0918711 hours remaining, 209.941406 MB of memory in use. ENERGY: 386560 751.6341 2051.0025 1971.4175 114.6896 -206334.4056 17870.5576 126.4264 0.0000 34236.2526 -149212.4254 298.9937 -183448.6780 -149105.6721 298.4124 39.8878 70.9280 556290.1555 -11.1119 -11.2027 PRESSURE: 386600 -47.1627 -7.6304 -172.948 -30.0302 -52.8634 59.2116 -57.7136 80.0787 -211.486 GPRESSURE: 386600 -27.8886 -35.3763 -166.364 -33.1969 -56.3109 47.6656 -100.666 33.5997 -129.667 PRESSAVG: 386600 -42.5183 15.7431 -123.019 -46.2763 -1.83893 -74.5535 -26.1931 -32.7102 64.0308 GPRESSAVG: 386600 -46.1225 19.5391 -109.55 -39.4345 -5.02301 -74.7252 -31.8826 -32.2574 70.3406 TIMING: 386600 CPU: 1170.38, 0.00295764/step Wall: 1170.38, 0.00295764/step, 0.0931658 hours remaining, 209.941406 MB of memory in use. ENERGY: 386600 742.9427 2046.2181 1993.6294 124.0206 -206232.7337 17778.0371 129.7785 0.0000 34135.7647 -149282.3425 298.1161 -183418.1073 -149181.6708 297.7763 -103.8373 -71.2890 557874.7754 6.5579 6.3984 PRESSURE: 386640 -281.849 32.6468 -119.829 57.7187 20.4653 117.442 -15.9062 103.161 -324.249 GPRESSURE: 386640 -252.08 107.476 -85.5883 70.4434 -11.269 194.015 -61.2752 89.5646 -240.094 PRESSAVG: 386640 -59.2601 -43.6238 -168.134 -38.4465 -37.9206 148.424 -65.7512 143.799 12.0426 GPRESSAVG: 386640 -54.472 -46.8449 -170.457 -35.4931 -39.0813 148.651 -65.9095 148.959 8.40758 TIMING: 386640 CPU: 1170.49, 0.00289928/step Wall: 1170.49, 0.00289927/step, 0.0912949 hours remaining, 209.941406 MB of memory in use. ENERGY: 386640 763.3836 2076.1459 1990.9628 108.1621 -206501.5540 17825.8339 116.2753 0.0000 34343.4891 -149277.3012 299.9302 -183620.7903 -149182.3610 298.1163 -195.2110 -167.8145 557804.9207 -28.3794 -28.3819 PRESSURE: 386680 -7.57055 -151.006 -5.73574 -82.756 -389.801 196.931 48.1978 158.128 -27.9693 GPRESSURE: 386680 -4.8197 -206.673 42.25 4.95163 -250.469 129.322 -20.6195 250.551 -63.7128 PRESSAVG: 386680 9.71738 26.414 -81.783 75.7013 52.4528 148.707 -1.34843 113.009 29.0866 GPRESSAVG: 386680 7.38637 25.4121 -88.6088 70.853 61.0552 146.417 2.94643 115.867 21.6086 TIMING: 386680 CPU: 1170.61, 0.00290922/step Wall: 1170.61, 0.00290922/step, 0.0915759 hours remaining, 209.941406 MB of memory in use. ENERGY: 386680 753.8193 2055.1489 1980.1395 119.6207 -206044.9261 17787.8141 113.9641 0.0000 33832.6383 -149401.7812 295.4688 -183234.4195 -149300.8678 298.2003 -141.7804 -106.3337 558482.3461 30.4189 30.0167 PRESSURE: 386720 -166.631 -160.415 -24.8296 -89.3505 187.916 106.891 -43.9106 33.0395 260.17 GPRESSURE: 386720 -97.9346 -98.3192 -76.7028 -184.184 151.434 133.411 -21.6259 26.5775 316.813 PRESSAVG: 386720 -62.3133 -90.0627 -17.5053 -15.4747 1.64386 186.839 0.45101 129.086 128.914 GPRESSAVG: 386720 -63.3718 -96.4092 -22.2706 -11.5245 -4.59397 185.379 7.02162 134.131 137.316 TIMING: 386720 CPU: 1170.73, 0.00293851/step Wall: 1170.73, 0.00293851/step, 0.0924652 hours remaining, 209.941406 MB of memory in use. ENERGY: 386720 760.8380 2058.4657 1979.3516 117.8262 -206601.2636 18064.6723 107.9813 0.0000 34006.8229 -149505.3056 296.9900 -183512.1285 -149409.9472 297.7192 93.8185 123.4376 556981.3543 22.7482 23.1167 PRESSURE: 386760 248.666 75.584 -137.955 120.181 209.682 172.051 -285.253 68.559 -209.91 GPRESSURE: 386760 295.061 112.499 -120.92 41.1574 210.617 183.491 -249.739 49.7321 -153.325 PRESSAVG: 386760 -22.7884 4.89669 -1.01374 68.6509 53.3065 100.082 -95.3809 15.7051 36.9278 GPRESSAVG: 386760 -20.3171 28.3799 14.5054 49.3185 49.9841 97.8234 -113.098 7.16805 37.3414 TIMING: 386760 CPU: 1170.84, 0.00292606/step Wall: 1170.84, 0.00292606/step, 0.0920409 hours remaining, 209.941406 MB of memory in use. ENERGY: 386760 778.1187 2088.9158 1973.2816 109.4856 -206906.6076 18188.7392 106.8736 0.0000 34133.6238 -149527.5692 298.0974 -183661.1929 -149433.4540 297.5647 82.8127 117.4510 556726.8149 22.4820 22.3361 PRESSURE: 386800 56.6727 32.9882 152.51 -13.8187 -309.461 120.891 32.5803 -2.19059 -97.6449 GPRESSURE: 386800 75.0576 46.7516 164.3 -65.2959 -260.854 63.0505 90.8406 47.6454 -73.5907 PRESSAVG: 386800 86.7837 -26.0048 81.0048 -22.2689 -116.543 81.7549 -68.3845 -30.4782 12.7042 GPRESSAVG: 386800 85.1187 -36.9432 79.1 -7.69214 -111.616 76.5248 -67.1132 -27.0462 9.38095 TIMING: 386800 CPU: 1170.96, 0.00290771/step Wall: 1170.96, 0.00290771/step, 0.0914313 hours remaining, 209.941406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 386800 750.6873 2058.8179 1974.6935 118.7639 -206236.1618 17644.8702 108.6034 0.0000 34020.9556 -149558.7700 297.1135 -183579.7256 -149466.0843 296.5143 -116.8109 -86.4623 557614.0113 -5.6849 -5.7055 PRESSURE: 386840 3.1643 43.3503 10.6995 -77.2361 297.776 -72.8738 -104.592 -132.097 -6.72306 GPRESSURE: 386840 16.9053 121.696 -26.0346 -192.183 322.57 -194.901 -103.637 -81.3011 52.021 PRESSAVG: 386840 -64.6495 58.0413 57.7918 -38.7635 72.6605 42.0953 -38.4276 -42.2387 -44.6708 GPRESSAVG: 386840 -64.6476 61.4934 45.1142 -36.3287 69.2075 41.5314 -25.4952 -40.4378 -41.2508 TIMING: 386840 CPU: 1171.08, 0.00289751/step Wall: 1171.08, 0.00289751/step, 0.0910783 hours remaining, 209.941406 MB of memory in use. ENERGY: 386840 729.0406 2055.5891 1986.9954 126.3326 -206400.5835 17957.1089 123.3344 0.0000 33949.9667 -149472.2157 296.4935 -183422.1825 -149370.9799 297.2859 98.0723 130.4987 556814.5996 -12.2199 -12.2303 PRESSURE: 386880 -2.03496 -211.997 -10.7458 -340.307 137.509 6.64578 -105.878 -94.9693 40.8282 GPRESSURE: 386880 -39.578 -163.066 2.44932 -424.358 291.396 5.37737 -25.0462 -70.4594 19.3993 PRESSAVG: 386880 23.3065 -8.46554 42.9418 -130.446 65.3018 41.5439 -84.6711 -25.1035 -84.7919 GPRESSAVG: 386880 21.4154 -16.4878 42.9381 -140.409 66.0331 45.5362 -85.973 -29.2013 -83.2023 TIMING: 386880 CPU: 1171.19, 0.00291504/step Wall: 1171.19, 0.00291504/step, 0.091597 hours remaining, 209.941406 MB of memory in use. ENERGY: 386880 748.5229 2103.5978 1990.2211 114.4739 -206676.3603 18001.7323 124.9459 0.0000 34136.2136 -149456.6528 298.1200 -183592.8664 -149362.9759 297.2603 58.7674 90.4056 556365.6314 1.2721 1.4154 PRESSURE: 386920 162.95 57.2089 24.2229 -46.2737 -109.5 -15.0468 -2.2603 -32.413 243.53 GPRESSURE: 386920 101.154 19.189 89.0505 -25.6699 2.31342 -12.5137 -68.8774 36.0501 292.407 PRESSAVG: 386920 -20.8975 -8.93129 37.513 -129.573 35.3574 1.53407 -32.4657 -85.8897 -72.7352 GPRESSAVG: 386920 -20.3881 -10.9049 39.88 -123.505 30.769 4.96125 -36.373 -87.8022 -69.4166 TIMING: 386920 CPU: 1171.31, 0.0029263/step Wall: 1171.31, 0.0029263/step, 0.0919185 hours remaining, 209.941406 MB of memory in use. ENERGY: 386920 746.3504 2092.7011 1993.4986 115.8054 -206948.1869 18240.3077 108.1350 0.0000 34133.1367 -149518.2519 298.0932 -183651.3886 -149429.2969 298.0817 98.9935 131.9580 556051.2033 -19.4251 -19.6785 PRESSURE: 386960 116.947 107.964 12.8297 90.1652 215.187 99.8853 70.5275 129.137 -218.108 GPRESSURE: 386960 159.614 119.995 -41.2918 128.586 296.329 89.649 60.3773 120.371 -243.141 PRESSAVG: 386960 46.45 149.052 -3.76557 95.5735 -5.2566 26.8149 28.522 49.8509 -31.4778 GPRESSAVG: 386960 45.1763 150.676 -7.03763 95.1986 -1.68956 21.9607 24.5338 55.9798 -33.7846 TIMING: 386960 CPU: 1171.43, 0.00301157/step Wall: 1171.43, 0.00301157/step, 0.0945632 hours remaining, 209.941406 MB of memory in use. ENERGY: 386960 713.2206 2067.2053 1982.4140 115.5209 -206185.4821 17754.2331 106.5307 0.0000 33996.6704 -149449.6873 296.9014 -183446.3577 -149352.6969 299.2861 38.0086 70.9344 556825.9755 3.2385 3.2341 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 387000 WRITING COORDINATES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 387000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 387000 -63.4292 54.5118 -59.0977 73.7828 128.822 9.70617 28.4398 -44.1793 -271.232 GPRESSURE: 387000 -32.8496 -47.3788 -157.666 79.2338 148.08 -34.3521 43.3009 -3.77297 -219.404 PRESSAVG: 387000 38.4305 33.4524 -90.308 38.0851 158.725 58.2209 -22.0686 48.2093 -170.057 GPRESSAVG: 387000 42.5077 36.3651 -87.5618 33.1348 160.127 53.2572 -19.7536 47.9863 -176.126 TIMING: 387000 CPU: 1171.63, 0.00487406/step Wall: 1171.63, 0.00487406/step, 0.152991 hours remaining, 210.066406 MB of memory in use. ENERGY: 387000 752.0435 2074.8609 1968.3213 120.4215 -206414.9897 17826.5300 106.7802 0.0000 34097.4667 -149468.5655 297.7817 -183566.0322 -149378.1538 297.4469 -68.6130 -34.7245 557206.6400 9.0330 8.8361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 387000 PRESSURE: 387040 -141.757 -69.4158 -113.023 -37.6374 -81.6682 30.799 -75.6521 -9.51461 59.1607 GPRESSURE: 387040 -45.2313 -93.4513 -100.1 -48.7361 20.8663 61.7669 -107.835 -40.8702 -33.1372 PRESSAVG: 387040 -9.79008 89.0425 -86.6597 121.082 108.445 22.7454 -21.3735 -21.4508 -96.1002 GPRESSAVG: 387040 -10.2909 92.0515 -92.4195 125.271 109.498 32.8385 -23.4625 -21.2743 -95.8811 TIMING: 387040 CPU: 1171.74, 0.00295948/step Wall: 1171.74, 0.00295948/step, 0.0928618 hours remaining, 210.066406 MB of memory in use. ENERGY: 387040 752.3338 2090.3915 1988.6287 109.4151 -206708.4755 17969.9938 109.0486 0.0000 34216.7067 -149471.9573 298.8230 -183688.6640 -149375.0547 298.1460 -54.7549 -19.1674 557091.4866 0.8516 1.1088 PRESSURE: 387080 253.696 -70.1115 20.3053 -70.0221 6.20632 6.02453 10.1553 54.5783 -190.707 GPRESSURE: 387080 229.764 -124.847 47.1381 -21.1582 100.019 -132.134 32.7599 48.9567 -166.048 PRESSAVG: 387080 88.9543 9.65575 37.542 21.1 25.8018 -11.0847 44.9518 -11.9071 -101.894 GPRESSAVG: 387080 84.8354 2.96619 47.8893 20.8522 25.4981 -12.5027 44.5536 -15.8328 -97.9411 TIMING: 387080 CPU: 1171.86, 0.00294973/step Wall: 1171.86, 0.00294973/step, 0.0925232 hours remaining, 210.066406 MB of memory in use. ENERGY: 387080 735.9270 2084.2530 1993.5236 126.8683 -206448.0125 18067.2163 113.9959 0.0000 33859.6821 -149466.5462 295.7050 -183326.2283 -149373.7542 296.6106 23.0653 54.5786 557945.8494 4.2875 4.1308 PRESSURE: 387120 92.5328 88.4907 140.127 93.9329 34.4005 -195.654 134.782 -92.5546 81.8887 GPRESSURE: 387120 140.17 112.16 167.089 30.3488 103.001 -235.485 248.278 -79.789 64.8554 PRESSAVG: 387120 -5.46593 -47.0537 11.732 -44.845 -55.8995 -45.2635 5.20347 26.7556 -76.5564 GPRESSAVG: 387120 2.14707 -46.4676 12.405 -37.067 -58.8919 -44.9443 18.7515 34.4483 -81.5275 TIMING: 387120 CPU: 1171.98, 0.00293602/step Wall: 1171.98, 0.00293602/step, 0.0920606 hours remaining, 210.066406 MB of memory in use. ENERGY: 387120 744.2042 2096.9111 1980.4744 104.6556 -206900.7520 18079.0488 109.5249 0.0000 34286.4705 -149499.4624 299.4323 -183785.9329 -149410.1264 297.7354 69.6073 102.6756 556530.3654 -45.9739 -46.0907 PRESSURE: 387160 60.9832 -136.598 -60.8977 -74.4287 171.753 -45.6489 -44.4238 54.0724 94.6246 GPRESSURE: 387160 42.898 -167.211 -83.4675 -41.1704 222.191 -6.68811 -72.0527 67.9194 160.879 PRESSAVG: 387160 -13.7872 -30.3073 68.0989 2.40487 115.241 -142.18 68.8764 -21.7002 -47.2181 GPRESSAVG: 387160 -16.124 -30.2865 62.1869 2.81136 119.304 -151.886 63.1139 -29.2829 -46.9894 TIMING: 387160 CPU: 1172.1, 0.00294563/step Wall: 1172.1, 0.00294563/step, 0.0923292 hours remaining, 210.066406 MB of memory in use. ENERGY: 387160 746.3439 2046.3705 2009.0376 114.4035 -206938.2281 18140.1374 115.9740 0.0000 34279.7164 -149486.2448 299.3733 -183765.9612 -149387.3636 297.9235 109.1203 141.9894 556069.7881 18.0785 18.7303 PRESSURE: 387200 -4.35683 27.7553 -175.371 59.8828 74.2994 270.015 -78.9622 291.478 356.616 GPRESSURE: 387200 15.7491 -78.6239 -188.073 148.622 104.873 316.644 -73.6615 215.96 402.547 PRESSAVG: 387200 -81.3389 -31.8518 -140.426 19.7536 123.447 23.7294 -74.5343 73.7094 112.281 GPRESSAVG: 387200 -78.8019 -25.2214 -137.449 15.3729 119.746 37.8903 -74.1205 78.7236 114.068 TIMING: 387200 CPU: 1172.21, 0.00291115/step Wall: 1172.21, 0.00291115/step, 0.091216 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 387200 761.4767 2113.0468 2003.3711 124.1305 -206655.5331 17922.8886 117.5470 0.0000 34070.9461 -149542.1262 297.5500 -183613.0723 -149447.1231 298.5550 142.1860 174.3896 555748.6505 51.4630 51.6707 PRESSURE: 387240 33.5254 26.3485 -121.89 60.8547 -161.16 -93.2301 -103.106 -73.1761 94.6544 GPRESSURE: 387240 102.595 46.8916 -150.871 117.036 -160.374 -33.53 -101.127 8.54974 119.368 PRESSAVG: 387240 56.1521 -14.1036 -118.679 25.3218 -21.5805 79.2413 -56.3328 97.034 88.1585 GPRESSAVG: 387240 53.285 -20.7649 -129.62 27.9012 -18.2225 78.5306 -54.5028 99.9364 86.577 TIMING: 387240 CPU: 1172.33, 0.00290957/step Wall: 1172.33, 0.00290957/step, 0.0911342 hours remaining, 210.066406 MB of memory in use. ENERGY: 387240 753.1613 2076.5549 1970.8590 113.1907 -206136.4319 17573.9458 114.9948 0.0000 34074.6872 -149459.0382 297.5827 -183533.7254 -149362.2865 297.5833 -10.9935 20.5296 556164.3815 40.9100 40.5465 PRESSURE: 387280 47.9176 -213.776 -24.0124 -169.916 -96.2488 44.3274 -46.774 47.9028 78.5991 GPRESSURE: 387280 68.3758 -242.451 -78.1604 -97.8055 -71.7402 -33.5849 -57.962 119.367 116.098 PRESSAVG: 387280 -0.392261 -44.6769 -57.772 -13.34 -107.156 -28.1993 -71.2029 -9.11032 140.826 GPRESSAVG: 387280 -2.11086 -45.292 -43.892 -12.7005 -107.823 -25.1557 -81.9722 -11.6749 143.34 TIMING: 387280 CPU: 1172.45, 0.00290742/step Wall: 1172.45, 0.00290742/step, 0.0910347 hours remaining, 210.066406 MB of memory in use. ENERGY: 387280 751.2332 2071.5451 2011.6096 120.9996 -206462.8620 17921.4551 115.8831 0.0000 34013.6240 -149456.5124 297.0494 -183470.1364 -149364.4911 297.9149 10.0893 37.5777 556005.4032 11.0928 11.1354 PRESSURE: 387320 420.023 126.351 62.7709 108.118 198 117.36 75.4972 73.022 -220.35 GPRESSURE: 387320 520.237 115.812 20.5563 19.6005 191.975 145.592 117.9 -45.9197 -212.936 PRESSAVG: 387320 76.7227 59.3957 -0.292012 76.6722 -51.2362 -54.0392 0.733237 -75.8493 -135.338 GPRESSAVG: 387320 76.2888 65.5405 3.0368 70.6414 -47.7486 -72.5166 -1.16161 -66.0919 -138.801 TIMING: 387320 CPU: 1172.56, 0.00288222/step Wall: 1172.56, 0.00288222/step, 0.0902134 hours remaining, 210.066406 MB of memory in use. ENERGY: 387320 756.2271 2055.8425 1982.9899 107.1481 -206321.9089 17973.1528 116.2575 0.0000 33881.9930 -149448.2980 295.8999 -183330.2910 -149349.3845 298.3537 132.5575 166.4250 556569.4903 -36.6172 -36.7537 PRESSURE: 387360 50.6604 53.596 -27.2314 -24.6685 -200.893 -71.5706 32.1578 11.3514 -342.923 GPRESSURE: 387360 106.707 36.9815 6.99971 -3.14556 -173.837 -36.7968 25.4577 20.2311 -334.076 PRESSAVG: 387360 132.567 75.9517 59.6678 26.0625 45.4739 10.6948 90.2248 10.8713 -158.928 GPRESSAVG: 387360 138.984 82.3782 49.953 30.7733 34.1318 24.2817 93.2648 -12.4331 -153.643 TIMING: 387360 CPU: 1172.68, 0.00291305/step Wall: 1172.68, 0.00291305/step, 0.0911461 hours remaining, 210.066406 MB of memory in use. ENERGY: 387360 758.4911 2095.9673 1997.9528 108.1446 -206359.5980 17616.4446 112.8498 0.0000 34208.3293 -149461.4186 298.7498 -183669.7479 -149365.2810 296.9885 -164.3850 -133.7354 556627.2376 6.3712 6.4909 PRESSURE: 387400 -91.2706 26.199 -143.995 -69.6282 39.4428 -397.744 -47.9004 -174.589 -284.649 GPRESSURE: 387400 -67.0034 -34.1717 -158.779 -65.5191 79.6491 -403.385 37.7465 -156.99 -252.316 PRESSAVG: 387400 69.4501 139.995 -80.6713 46.0455 49.8661 -162.041 -1.89441 -6.9444 -118.042 GPRESSAVG: 387400 61.4459 134.947 -84.6336 42.0336 60.6953 -168.806 1.13343 1.44963 -120.349 TIMING: 387400 CPU: 1172.8, 0.00297273/step Wall: 1172.8, 0.00297273/step, 0.0929803 hours remaining, 210.066406 MB of memory in use. ENERGY: 387400 730.1594 2104.4080 1978.8522 111.3931 -206415.7744 17792.5498 114.7727 0.0000 34146.2738 -149437.3654 298.2079 -183583.6392 -149337.5052 298.3183 -112.1590 -79.8900 556081.8645 0.4246 0.5974 PRESSURE: 387440 -22.0962 233.349 41.8305 119.45 -36.2493 -233.081 156.285 60.8291 -205.191 GPRESSURE: 387440 8.52118 293.152 -47.6693 119.178 -30.7933 -164.894 107.793 61.229 -135.731 PRESSAVG: 387440 28.4266 30.5835 -48.6128 -71.2873 167.34 -281.177 56.0535 -4.80705 -204.486 GPRESSAVG: 387440 33.0417 29.2577 -47.0079 -70.1975 158.634 -270.444 49.949 -4.95092 -200.433 TIMING: 387440 CPU: 1172.92, 0.00295981/step Wall: 1172.92, 0.00295981/step, 0.0925433 hours remaining, 210.066406 MB of memory in use. ENERGY: 387440 730.3582 2153.2413 1959.0598 118.9409 -206484.9493 17865.1570 122.0255 0.0000 34144.5201 -149391.6466 298.1926 -183536.1667 -149302.0735 297.9478 -87.8455 -52.6676 556805.3144 -2.9065 -2.9190 PRESSURE: 387480 -194.219 -88.3965 11.8449 -210.726 257.781 -82.4869 59.3596 158.549 -286.116 GPRESSURE: 387480 -130.641 -66.333 -49.461 -212.091 258.276 -117.994 83.6407 186.603 -247.557 PRESSAVG: 387480 34.1083 102.733 31.4409 -21.9721 161.208 -137.433 109.54 126.362 -234.997 GPRESSAVG: 387480 28.2663 96.8031 36.468 -14.9793 166.026 -145.03 109.825 128.987 -234.726 TIMING: 387480 CPU: 1173.03, 0.00292794/step Wall: 1173.03, 0.00292794/step, 0.0915143 hours remaining, 210.066406 MB of memory in use. ENERGY: 387480 713.2754 2092.1036 1983.3600 120.9794 -206304.0603 17736.8376 124.3209 0.0000 34092.9511 -149440.2321 297.7422 -183533.1832 -149340.4182 298.1380 -74.1846 -39.9741 556923.5797 -13.2266 -13.4780 PRESSURE: 387520 -158.24 55.3907 148.412 2.28588 20.5698 -30.7784 90.7041 202.782 -166.546 GPRESSURE: 387520 -117.293 62.5283 81.0894 15.2527 90.4886 -35.8919 127.799 238.761 -172.053 PRESSAVG: 387520 -50.6053 -16.528 -13.7563 -111.04 272.922 -96.5349 -10.8964 147.339 -221.919 GPRESSAVG: 387520 -43.3746 -10.0152 -16.6253 -121.442 269.662 -93.3128 -3.96711 140.677 -225.449 TIMING: 387520 CPU: 1173.15, 0.00292634/step Wall: 1173.15, 0.00292634/step, 0.0914319 hours remaining, 210.066406 MB of memory in use. ENERGY: 387520 797.6731 2087.0139 1974.6852 129.4877 -206340.4511 17722.8954 119.9041 0.0000 34083.4413 -149425.3504 297.6592 -183508.7917 -149334.0876 298.4391 -101.4053 -66.2857 556173.5101 0.1325 0.2793 PRESSURE: 387560 33.5451 56.0577 155.121 94.5477 -73.373 -281.055 -55.433 -105.055 -101.662 GPRESSURE: 387560 80.3864 15.1817 157.806 61.8604 -79.2042 -337.57 -10.9518 -21.006 -46.9836 PRESSAVG: 387560 26.1977 56.1233 218.72 48.9392 9.04914 -165.799 82.2224 33.5322 -56.036 GPRESSAVG: 387560 21.2803 57.6228 212.519 51.2249 12.8995 -176.155 84.3309 39.0278 -55.7 TIMING: 387560 CPU: 1173.27, 0.00289951/step Wall: 1173.27, 0.0028995/step, 0.0905612 hours remaining, 210.066406 MB of memory in use. ENERGY: 387560 713.9162 2040.1848 1990.8028 100.9558 -206446.7166 17800.2268 113.4218 0.0000 34273.5254 -149413.6830 299.3192 -183687.2084 -149323.1829 298.1509 -47.1634 -15.2672 556160.2212 -6.9297 -7.1734 PRESSURE: 387600 -357.355 8.89628 406.223 141.361 -146.64 -187.276 157.193 -77.8378 -354.344 GPRESSURE: 387600 -278.21 19.5088 290.613 139.095 -132.317 -158.967 262.281 -30.2451 -347.649 PRESSAVG: 387600 -92.9386 3.26225 278.864 98.3917 133.198 -262.217 32.6804 -112.097 -42.6872 GPRESSAVG: 387600 -91.387 -8.99104 282.085 104.257 133.175 -257.197 40.439 -114.53 -44.5652 TIMING: 387600 CPU: 1173.38, 0.0029459/step Wall: 1173.38, 0.0029459/step, 0.0919777 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 387600 781.7782 2029.5157 1960.5856 111.3690 -206144.2961 17535.1404 125.2214 0.0000 34197.9922 -149402.6937 298.6596 -183600.6859 -149304.7476 298.5661 -286.1129 -252.7251 556648.0123 -0.8094 -0.9257 PRESSURE: 387640 -113.821 79.5003 172.325 178.637 132.815 -225.916 43.1562 -182.815 -38.0193 GPRESSURE: 387640 -150.558 106.553 189.524 159.16 208.656 -227.66 39.1376 -189.392 14.1891 PRESSAVG: 387640 -152.487 -11.9102 149.354 117.398 21.2324 -103.727 -22.1914 -25.3152 -87.2218 GPRESSAVG: 387640 -149.726 -8.25608 151.729 105.603 20.1267 -98.1144 -29.5612 -25.872 -89.8543 TIMING: 387640 CPU: 1173.5, 0.00296967/step Wall: 1173.5, 0.00296967/step, 0.0926867 hours remaining, 210.066406 MB of memory in use. ENERGY: 387640 729.7730 2055.1846 1961.9364 117.9095 -206455.4059 17873.0545 111.4912 0.0000 34202.7951 -149403.2617 298.7015 -183606.0568 -149304.8007 298.2124 -6.3418 24.0960 556349.7621 -72.8254 -73.1512 PRESSURE: 387680 234.522 -0.0962614 45.2284 62.3118 129.51 14.6018 5.64733 -31.5445 32.9011 GPRESSURE: 387680 251.137 -58.499 19.9054 121.783 216.94 27.5066 -60.7839 -38.3955 27.1666 PRESSAVG: 387680 112.044 -25.5587 198.991 53.545 -92.8338 -36.7331 101.904 -39.7429 -9.92972 GPRESSAVG: 387680 108.369 -25.4096 197.54 64.0411 -88.2099 -39.4528 103.316 -35.6901 -10.1325 TIMING: 387680 CPU: 1173.62, 0.00297086/step Wall: 1173.62, 0.00297086/step, 0.0926907 hours remaining, 210.066406 MB of memory in use. ENERGY: 387680 708.2936 2121.8475 1974.7681 113.5815 -206849.0082 18130.3337 114.7717 0.0000 34287.5533 -149397.8587 299.4417 -183685.4120 -149307.9492 299.0517 132.3110 165.0814 555908.8902 3.0936 3.3423 PRESSURE: 387720 163.777 11.8329 -59.3746 34.5791 -113.204 131.688 -4.06878 -30.864 -276.063 GPRESSURE: 387720 133.183 10.9257 -29.9629 -6.22469 -77.3872 123.656 -61.6213 -42.6543 -179.337 PRESSAVG: 387720 66.846 -20.803 -12.2343 20.3206 90.5697 3.4209 0.910446 -101.632 -113.158 GPRESSAVG: 387720 65.5743 -18.5512 2.18494 16.1355 87.2635 0.418192 -1.88993 -104.105 -107.291 TIMING: 387720 CPU: 1173.74, 0.0029701/step Wall: 1173.74, 0.0029701/step, 0.0926342 hours remaining, 210.066406 MB of memory in use. ENERGY: 387720 742.5949 2090.0993 1989.6802 121.1005 -206568.8822 17883.7840 118.1474 0.0000 34245.4030 -149378.0730 299.0736 -183623.4759 -149278.4274 298.6775 -75.1633 -41.1804 555474.2834 14.7525 15.1823 PRESSURE: 387760 254.786 -84.7226 23.0851 -127.209 165.964 197.965 31.4057 -18.2376 268.121 GPRESSURE: 387760 294.391 -83.9057 -89.5449 -72.7459 263.558 122.296 21.028 -14.4497 241.791 PRESSAVG: 387760 118.882 -55.6243 -16.696 -66.0045 -4.40064 99.1259 20.7497 -105.279 -71.2212 GPRESSAVG: 387760 122.417 -51.7761 -29.3516 -65.7097 -6.21796 107.556 22.9358 -108.806 -73.7467 TIMING: 387760 CPU: 1173.86, 0.00291825/step Wall: 1173.86, 0.00291825/step, 0.0909845 hours remaining, 210.066406 MB of memory in use. ENERGY: 387760 725.5834 2027.1343 1986.2010 114.8264 -206858.9855 18242.6779 115.4293 0.0000 34313.9757 -149333.1576 299.6725 -183647.1333 -149232.4513 299.0194 229.6232 266.5801 554957.2054 14.4200 14.1508 PRESSURE: 387800 -81.8689 82.2733 77.0004 25.7426 -55.0106 217.435 80.0163 96.0427 -398.146 GPRESSURE: 387800 -96.7696 38.7047 52.361 14.6332 27.5431 159.746 104.817 109.057 -371.009 PRESSAVG: 387800 52.2773 -23.1589 23.6327 -79.1133 -122.333 127.333 21.522 -36.3972 -73.8235 GPRESSAVG: 387800 49.4631 -26.2865 19.2438 -72.0025 -124.879 116.214 18.1657 -30.1949 -67.2039 TIMING: 387800 CPU: 1173.97, 0.00292361/step Wall: 1173.97, 0.00292361/step, 0.0911191 hours remaining, 210.066406 MB of memory in use. ENERGY: 387800 699.9533 2064.8159 2005.3157 104.8855 -206404.1802 17777.0473 121.2358 0.0000 34333.8490 -149297.0776 299.8460 -183630.9267 -149205.1656 298.6543 -178.3419 -146.7450 556435.7747 -47.9599 -47.5398 PRESSURE: 387840 -215.779 -55.5986 -23.2504 -83.0035 140.247 -151.094 2.86968 -252.988 201.081 GPRESSURE: 387840 -143.596 -52.1582 -37.1413 -64.6792 108.033 -104.298 59.5461 -269.596 253.126 PRESSAVG: 387840 -57.9818 7.22515 29.4402 -38.3339 -92.9422 66.8852 37.2383 -41.9287 58.9567 GPRESSAVG: 387840 -53.9061 5.73946 45.2205 -36.907 -91.6443 80.8484 24.0222 -51.7905 53.0934 TIMING: 387840 CPU: 1174.09, 0.00293795/step Wall: 1174.09, 0.00293795/step, 0.0915333 hours remaining, 210.066406 MB of memory in use. ENERGY: 387840 715.2797 2051.3020 1983.8743 121.0815 -206461.9633 18002.8948 113.4797 0.0000 34043.8981 -149430.1531 297.3138 -183474.0513 -149335.9389 298.1330 41.8499 72.5213 556230.5289 -30.6557 -30.8190 PRESSURE: 387880 259.969 -140.971 -65.321 -105.786 129.5 -52.6752 -26.1975 -113.558 91.7516 GPRESSURE: 387880 284.108 -212.292 -153.79 -72.668 186.261 -2.89271 46.9405 -127.393 113.172 PRESSAVG: 387880 -9.25921 -51.5425 -58.0458 -47.5192 24.5386 -81.8169 -20.4132 -173.536 34.7526 GPRESSAVG: 387880 -7.63189 -52.4169 -71.3591 -49.0646 24.7534 -86.7967 2.32619 -170.085 31.9897 TIMING: 387880 CPU: 1174.21, 0.00292779/step Wall: 1174.21, 0.00292778/step, 0.0911842 hours remaining, 210.066406 MB of memory in use. ENERGY: 387880 708.5726 2097.1214 1963.2041 120.9893 -206935.5969 18066.8361 108.5994 0.0000 34441.9687 -149428.3054 300.7903 -183870.2741 -149327.5298 298.4501 160.4069 194.5136 556062.1070 16.6773 16.3704 PRESSURE: 387920 120.126 -56.5825 25.9441 -18.6311 404.908 53.1536 15.5429 72.4334 279.893 GPRESSURE: 387920 167.996 -16.2855 33.4631 -69.3498 442.331 -10.0241 44.0164 122.045 303.913 PRESSAVG: 387920 -58.5167 -46.7222 91.5799 -0.116684 73.2423 48.8958 101.433 32.0236 -8.7291 GPRESSAVG: 387920 -63.375 -36.5507 97.1298 -2.51754 77.4319 49.9043 95.903 33.7714 -8.89676 TIMING: 387920 CPU: 1174.33, 0.00293218/step Wall: 1174.33, 0.00293218/step, 0.0912885 hours remaining, 210.066406 MB of memory in use. ENERGY: 387920 733.0354 2015.5683 1989.9582 121.9858 -207021.9899 18233.8900 109.2634 0.0000 34454.9797 -149363.3092 300.9039 -183818.2889 -149262.3747 298.9487 268.3091 304.7464 556467.4604 1.9988 1.7200 PRESSURE: 387960 -104.066 -34.3361 -16.6674 2.04675 148.142 6.61682 -27.6355 118.687 182.209 GPRESSURE: 387960 -76.581 -5.6186 -23.8008 -81.0423 184.975 -78.445 -3.29834 145.112 217.178 PRESSAVG: 387960 -237.756 -68.0308 51.0222 -36.5758 109.135 -53.8324 34.8611 14.1358 -28.6565 GPRESSAVG: 387960 -235.453 -75.11 47.4845 -34.9727 111.302 -62.5846 30.0182 13.1049 -33.5402 TIMING: 387960 CPU: 1174.44, 0.00294566/step Wall: 1174.44, 0.00294566/step, 0.0916754 hours remaining, 210.066406 MB of memory in use. ENERGY: 387960 749.4213 2017.2720 1996.6662 106.6290 -206645.1302 17999.0808 108.0732 0.0000 34226.2521 -149441.7356 298.9064 -183667.9877 -149345.5459 298.5372 75.4281 108.5239 557421.5706 -52.4261 -52.5637 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 388000 WRITING COORDINATES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 388000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 388000 287.094 -215.299 135.796 -128.827 354.081 -142.139 112.922 49.1602 406.681 GPRESSURE: 388000 262.403 -230.166 86.247 -127.061 436.97 -165.116 179.988 108.693 436.203 PRESSAVG: 388000 52.3358 -38.7483 12.1199 25.1705 46.1235 -178.549 -6.3109 -22.9466 -40.2902 GPRESSAVG: 388000 45.7846 -39.3809 21.8664 28.043 40.8343 -171.822 -6.93304 -17.9087 -28.374 TIMING: 388000 CPU: 1174.73, 0.0070549/step Wall: 1174.73, 0.0070549/step, 0.219486 hours remaining, 210.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 388000 783.9226 2123.9454 1982.3903 109.0713 -206930.1496 18398.1708 113.8929 0.0000 34013.0579 -149405.6983 297.0445 -183418.7563 -149306.6253 297.9820 349.2855 378.5253 556593.0940 19.3897 19.4150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 388000 PRESSURE: 388040 28.9905 142.79 -4.33214 231.388 50.8249 -24.2901 -67.3692 37.2222 483.055 GPRESSURE: 388040 69.5658 189.037 -18.6483 200.834 74.8645 53.1582 -37.3897 72.2463 513.4 PRESSAVG: 388040 -0.361522 -75.637 20.6241 26.1174 -23.4532 10.616 -27.0605 161.329 123.533 GPRESSAVG: 388040 5.52609 -77.9002 7.79438 26.6629 -25.465 17.029 -19.4366 145.28 119.157 TIMING: 388040 CPU: 1174.89, 0.00398691/step Wall: 1174.89, 0.00398691/step, 0.123993 hours remaining, 210.066406 MB of memory in use. ENERGY: 388040 688.6598 2104.0313 1992.8626 134.0055 -206642.0462 17971.9960 131.7187 0.0000 34167.5816 -149451.1906 298.3940 -183618.7722 -149361.6820 297.8342 187.6236 219.2767 556919.3555 33.2395 33.0727 PRESSURE: 388080 -29.6505 8.55531 127.911 67.3133 -32.9751 153.58 62.9181 31.6398 158.58 GPRESSURE: 388080 -39.7497 -7.58058 172.922 125.836 44.9426 156.102 8.1673 33.7376 180.451 PRESSAVG: 388080 -14.1217 24.5408 45.5708 101.159 -173.316 3.02231 -22.7941 -37.0155 184.877 GPRESSAVG: 388080 -12.1405 38.0614 54.2052 91.3423 -171.942 -0.978933 -38.6274 -25.7457 181.813 TIMING: 388080 CPU: 1175, 0.00290947/step Wall: 1175, 0.00290947/step, 0.0904522 hours remaining, 210.066406 MB of memory in use. ENERGY: 388080 722.1122 2080.4332 1985.8949 119.8038 -206465.7977 17876.1017 133.5829 0.0000 34040.6854 -149507.1834 297.2858 -183547.8688 -149415.5433 298.6001 31.9849 61.8813 557184.3464 -0.8537 -0.7567 PRESSURE: 388120 -186.773 19.3444 91.2344 48.4205 -27.3631 22.39 94.4438 -121.536 -96.1437 GPRESSURE: 388120 -167.706 136.547 86.7861 -10.1899 -15.6021 56.9202 -16.0043 -156.702 -15.9337 PRESSAVG: 388120 -175.557 -54.2189 33.8694 -16.3291 31.1995 136.211 15.6928 -17.203 54.3187 GPRESSAVG: 388120 -180.939 -58.5381 30.7395 -13.533 36.2166 120.968 21.53 -9.87588 55.1146 TIMING: 388120 CPU: 1175.12, 0.00291512/step Wall: 1175.12, 0.00291511/step, 0.0905953 hours remaining, 210.066406 MB of memory in use. ENERGY: 388120 732.5326 2076.5785 1972.5622 126.1196 -206412.0316 17728.6038 127.8743 0.0000 34158.3091 -149489.4514 298.3130 -183647.7605 -149387.3728 296.8888 -103.4267 -66.4139 557321.6357 -30.0128 -29.8693 PRESSURE: 388160 46.3241 100.191 -227.906 131.222 138.794 59.7287 -189.725 -31.0853 166.498 GPRESSURE: 388160 -13.3085 149.925 -172.837 96.2885 217.02 8.46772 -198.362 31.6015 237.961 PRESSAVG: 388160 26.5646 147.925 -164.295 181.004 49.9593 2.24573 -149.315 -92.9452 9.07002 GPRESSAVG: 388160 19.9023 143.181 -156.577 186.343 54.4556 7.45593 -156.027 -92.6348 11.0184 TIMING: 388160 CPU: 1175.23, 0.00289251/step Wall: 1175.23, 0.00289251/step, 0.0898608 hours remaining, 210.066406 MB of memory in use. ENERGY: 388160 708.6389 2063.3816 2006.0883 120.2120 -206812.3446 18111.5639 120.1345 0.0000 34206.1694 -149476.1559 298.7310 -183682.3252 -149377.1011 298.1177 117.2053 147.2243 556773.5434 28.5313 28.4588 PRESSURE: 388200 227.152 68.5405 -133.366 82.3095 14.6929 74.2589 -33.342 -26.022 -19.396 GPRESSURE: 388200 273.394 42.5548 -71.5135 142.163 42.9502 65.4908 -49.5271 -25.3799 13.1258 PRESSAVG: 388200 5.25123 24.6477 -103.536 45.0216 -8.08145 79.0034 -24.1592 -27.4047 27.347 GPRESSAVG: 388200 16.1363 25.0023 -110.464 36.8981 -16.945 87.2778 -15.7992 -31.0662 26.8936 TIMING: 388200 CPU: 1175.35, 0.00289605/step Wall: 1175.35, 0.00289605/step, 0.0899383 hours remaining, 210.066406 MB of memory in use. ENERGY: 388200 676.8664 2100.8666 1966.2902 105.1361 -206650.3748 18081.2450 109.6488 0.0000 34124.9729 -149485.3489 298.0219 -183610.3218 -149389.1209 298.6875 74.1495 109.8234 558237.1033 8.1723 8.6949 PRESSURE: 388240 -95.4661 -27.1124 -233.283 -18.9795 65.9126 142.389 -62.4836 117.191 -181.873 GPRESSURE: 388240 -97.9103 -126.691 -132.311 56.6202 123.492 119.896 -40.2535 137.037 -145.625 PRESSAVG: 388240 -0.0523011 -90.1937 -27.7922 -73.9584 165.027 59.4761 97.6181 -8.25123 -135.747 GPRESSAVG: 388240 2.84278 -78.3507 -24.768 -80.2018 166.998 57.8376 106.316 -5.76771 -139.512 TIMING: 388240 CPU: 1175.47, 0.00288901/step Wall: 1175.47, 0.00288901/step, 0.0896878 hours remaining, 210.066406 MB of memory in use. ENERGY: 388240 747.3626 2062.4478 1984.6886 110.6431 -206542.3571 17986.5494 112.2768 0.0000 33995.7435 -149542.6453 296.8933 -183538.3888 -149444.8925 297.3746 -70.4753 -40.0144 558125.3661 9.7427 10.1093 PRESSURE: 388280 -128.006 53.5347 -90.4817 25.0735 -221.848 -38.6943 63.7502 -13.3537 -433.588 GPRESSURE: 388280 -103.512 -26.5819 -98.8739 63.4457 -175.49 -71.8818 20.7889 61.5346 -404.126 PRESSAVG: 388280 77.5523 126.999 -209.152 110.103 39.6171 109.291 -33.2267 111.1 -89.2577 GPRESSAVG: 388280 73.7172 115.248 -211.675 121.902 36.9942 109.739 -40.5357 110.53 -83.14 TIMING: 388280 CPU: 1175.58, 0.00294823/step Wall: 1175.58, 0.00294823/step, 0.0914935 hours remaining, 210.066406 MB of memory in use. ENERGY: 388280 752.4941 2067.8643 1979.2943 92.9575 -206438.2525 17678.5472 115.8302 0.0000 34228.4828 -149522.7820 298.9259 -183751.2649 -149432.6542 298.2025 -261.1475 -227.7096 558227.4526 9.3039 9.1905 LDB: ============= START OF LOAD BALANCING ============== 1178.99 LDB: ============== END OF LOAD BALANCING =============== 1178.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1178.99 PRESSURE: 388320 -221.29 47.0974 -176.746 -15.1155 -171.208 -5.87381 -123.28 82.2391 -215.611 GPRESSURE: 388320 -232.412 11.295 -171.147 34.9819 -116.516 -24.9354 -165.313 78.2272 -145.743 PRESSAVG: 388320 -67.6635 84.2628 -143.804 34.7718 -7.73629 -65.9408 -32.4396 -7.61445 -67.7518 GPRESSAVG: 388320 -64.6312 92.8169 -144.847 23.9582 -3.15754 -59.5854 -23.4533 -13.9534 -74.1326 TIMING: 388320 CPU: 1175.7, 0.00295598/step Wall: 1175.7, 0.00295598/step, 0.0917012 hours remaining, 205.859375 MB of memory in use. ENERGY: 388320 752.5206 2025.7309 2005.8291 117.2459 -206460.2543 17801.4406 117.5967 0.0000 34085.9910 -149553.8996 297.6814 -183639.8906 -149449.0810 298.2061 -202.7033 -164.8902 557678.2136 -47.7172 -47.3071 PRESSURE: 388360 -165.2 -111.739 74.2655 -109.708 -299.021 -96.3243 75.5265 0.230427 -111.959 GPRESSURE: 388360 -188.357 -140.218 76.1436 -158.352 -204.151 -71.637 78.1857 23.6245 -84.367 PRESSAVG: 388360 -70.3689 15.1297 41.421 -16.5949 -78.3321 -33.5073 49.0826 65.4656 126.55 GPRESSAVG: 388360 -75.4978 20.1857 49.1731 -10.6076 -77.2934 -42.31 36.2996 71.3531 129.114 TIMING: 388360 CPU: 1175.82, 0.002921/step Wall: 1175.82, 0.00292099/step, 0.0905833 hours remaining, 206.062500 MB of memory in use. ENERGY: 388360 732.3031 2040.6794 2007.5357 111.5571 -206342.9849 17729.5902 115.3102 0.0000 34036.4046 -149569.6045 297.2484 -183606.0091 -149465.7257 296.8120 -192.0599 -158.9582 557920.8039 -7.3835 -7.8923 LDB: ============= START OF LOAD BALANCING ============== 1179.29 LDB: Largest compute 4827 load 0.028495 is 24.2% of average load 0.117833 LDB: Average compute 0.001718 is 1.5% of average load 0.117833 LDB: TIME 1179.29 LOAD: AVG 0.117833 MAX 0.16256 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.062 MB LDB: TIME 1179.29 LOAD: AVG 0.117833 MAX 0.16256 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: TIME 1179.29 LOAD: AVG 0.117833 MAX 0.16256 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1179.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1179.3 PRESSURE: 388400 -26.2724 -80.3475 -77.6317 -51.791 -28.3473 -27.3045 -56.7208 57.708 -132.307 GPRESSURE: 388400 8.09477 -28.8271 -42.4129 -44.1399 -10.7417 45.3856 -118.606 -13.5149 -95.5418 PRESSAVG: 388400 53.032 -82.0038 74.9446 -62.0991 23.6568 -57.7483 83.4335 35.0652 -80.606 GPRESSAVG: 388400 55.509 -94.622 61.5471 -64.0571 18.4904 -56.4141 95.9398 37.0892 -77.8507 TIMING: 388400 CPU: 1175.95, 0.00316721/step Wall: 1175.95, 0.0031672/step, 0.0981833 hours remaining, 205.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 388400 763.8900 2083.5096 1994.7396 107.5482 -206728.6007 17982.3084 116.6004 0.0000 34190.3944 -149489.6101 298.5932 -183680.0046 -149389.9387 297.8632 -62.3088 -32.7296 557724.7586 -1.3057 -1.2838 PRESSURE: 388440 104.742 -17.5633 -77.4661 37.3012 110.79 -228.375 4.98007 -182.993 112.845 GPRESSURE: 388440 69.6405 -33.0342 -2.04696 0.295641 192.333 -180.2 -56.8568 -281.594 155.769 PRESSAVG: 388440 56.5156 -64.0115 -10.6318 -17.0225 -27.5312 -161.849 43.9508 -78.7612 -55.7117 GPRESSAVG: 388440 56.8055 -70.9314 -11.0083 -12.2379 -26.4365 -162.302 42.6295 -87.139 -55.2595 TIMING: 388440 CPU: 1176.06, 0.00292363/step Wall: 1176.06, 0.00292363/step, 0.0906 hours remaining, 205.312500 MB of memory in use. ENERGY: 388440 762.6173 2059.6770 1983.4135 108.4623 -206995.2940 18256.1168 117.8584 0.0000 34167.8796 -149539.2693 298.3966 -183707.1488 -149446.2491 297.7918 109.4588 139.2475 556978.2008 -8.9091 -8.2968 PRESSURE: 388480 -215.664 -187.27 -313.302 -157.699 -4.27888 86.1256 -130.561 54.1218 5.75097 GPRESSURE: 388480 -172.025 -176.014 -198.493 -157.292 21.9226 205.835 -182.024 99.481 36.0806 PRESSAVG: 388480 -45.4796 -153.986 -164.114 -103.2 79.0955 -64.4871 -25.5554 -79.6621 25.6149 GPRESSAVG: 388480 -46.8859 -146.344 -154.484 -109.761 82.9821 -57.4174 -38.2259 -76.6895 23.7519 TIMING: 388480 CPU: 1176.18, 0.0029771/step Wall: 1176.18, 0.00297711/step, 0.0922242 hours remaining, 205.312500 MB of memory in use. ENERGY: 388480 737.1160 2093.4842 1982.4408 110.4005 -206586.9501 17987.8345 108.9754 0.0000 34030.3346 -149536.3641 297.1954 -183566.6987 -149435.8788 298.0733 -71.3973 -38.0073 557189.6506 19.7436 19.9494 PRESSURE: 388520 17.6015 -49.1452 -61.784 -97.841 35.7548 -186.494 89.9381 -235.433 126.586 GPRESSURE: 388520 8.33643 -7.119 -105.647 -164.717 64.0059 -71.273 104.331 -264.419 198.525 PRESSAVG: 388520 -1.47809 -48.9875 -127.2 -60.4126 19.413 73.9525 55.0041 32.9523 49.2933 GPRESSAVG: 388520 -1.69667 -51.8248 -134.112 -57.1263 19.7368 80.0385 65.0529 23.0143 48.8555 TIMING: 388520 CPU: 1176.3, 0.00297379/step Wall: 1176.3, 0.00297379/step, 0.0920883 hours remaining, 205.312500 MB of memory in use. ENERGY: 388520 722.7818 2092.7617 1968.1006 122.1315 -206515.2301 17795.1393 105.2154 0.0000 34140.0162 -149569.0835 298.1533 -183709.0997 -149470.2335 298.2098 59.9809 90.2890 557393.3503 22.4094 22.2985 PRESSURE: 388560 224.746 -44.6985 -215.531 -3.9186 369.706 -45.0103 -131.563 -37.3001 -158.446 GPRESSURE: 388560 289.408 -46.1641 -183.326 36.9239 355.235 -108.066 -187.616 82.7904 -109.447 PRESSAVG: 388560 7.48178 62.1168 -142.921 49.4452 -8.83713 -42.3756 -15.5788 -67.8146 -0.650357 GPRESSAVG: 388560 9.03047 66.7456 -136.239 48.3971 -13.2604 -43.3826 -26.9341 -58.5562 1.20469 TIMING: 388560 CPU: 1176.42, 0.00290875/step Wall: 1176.42, 0.00290874/step, 0.0900418 hours remaining, 205.312500 MB of memory in use. ENERGY: 388560 718.4285 2155.2750 1967.1315 128.0601 -206644.2110 18041.3742 103.0042 0.0000 33933.8502 -149597.0872 296.3528 -183530.9375 -149508.7757 297.0448 145.3351 178.3985 557104.7646 -0.6686 -1.0084 PRESSURE: 388600 -217.983 -38.3829 86.1811 11.2685 -82.8745 -35.1647 23.2194 -47.8236 137.474 GPRESSURE: 388600 -180.397 -23.4786 31.2269 84.8363 -49.6499 -62.8829 28.7837 78.6089 180.297 PRESSAVG: 388600 116.445 -122.213 10.9378 -74.9191 -35.3777 12.6343 4.77046 18.4588 -65.5835 GPRESSAVG: 388600 106.382 -126.89 11.368 -69.9247 -32.6868 7.86827 5.80121 13.9428 -58.7568 TIMING: 388600 CPU: 1176.53, 0.00294053/step Wall: 1176.53, 0.00294053/step, 0.0909931 hours remaining, 205.312500 MB of memory in use. ENERGY: 388600 756.9922 2042.4385 1948.2594 122.9052 -206391.4838 17784.8168 105.4599 0.0000 34069.9691 -149560.6429 297.5415 -183630.6119 -149465.6500 296.6397 -54.4611 -16.5833 557213.1242 5.1612 4.9794 PRESSURE: 388640 -40.1685 152.009 124.999 190.364 -249.106 -29.1224 41.5832 14.7922 -44.9078 GPRESSURE: 388640 36.5741 234.217 117.155 166.415 -218.823 -81.6373 34.2879 -4.41748 -56.1226 PRESSAVG: 388640 -119.033 30.6231 74.5552 74.8458 -57.114 -53.6894 0.711107 -56.9783 91.6136 GPRESSAVG: 388640 -111.775 30.7008 76.4558 72.8446 -53.5591 -53.0326 13.2431 -54.0872 80.9801 TIMING: 388640 CPU: 1176.65, 0.00293013/step Wall: 1176.65, 0.00293013/step, 0.0906386 hours remaining, 205.312500 MB of memory in use. ENERGY: 388640 756.2733 2088.0483 1973.2539 125.0537 -206032.1986 17550.9336 109.2688 0.0000 33984.6480 -149444.7190 296.7964 -183429.3670 -149355.1767 297.5714 -111.3941 -79.4571 557640.4021 -28.1779 -28.1179 PRESSURE: 388680 -115.308 -43.1626 77.5608 1.03849 -193.12 236.212 -23.2877 349.863 55.0756 GPRESSURE: 388680 -70.1944 -62.036 74.4703 7.1098 -198.59 250.529 -41.3077 294.546 98.7029 PRESSAVG: 388680 44.484 45.3069 181.246 76.1629 -131.238 27.5371 70.1936 120.382 20.031 GPRESSAVG: 388680 39.7077 45.9388 177.153 69.3789 -134.572 29.8842 61.8929 121.563 27.536 TIMING: 388680 CPU: 1176.77, 0.00292695/step Wall: 1176.77, 0.00292695/step, 0.0905078 hours remaining, 205.312500 MB of memory in use. ENERGY: 388680 773.4639 2168.0511 1967.9313 120.0200 -206420.2699 17872.0060 111.6800 0.0000 33986.4240 -149420.6937 296.8119 -183407.1178 -149334.0391 298.3972 -84.4509 -56.6939 557614.8988 -22.2410 -22.4428 PRESSURE: 388720 -213.801 -62.0529 292.186 -8.33177 -0.320614 -167.142 249.238 -75.6935 101.974 GPRESSURE: 388720 -147.444 -135.519 400.459 64.0196 -4.76564 -223.1 177.778 -13.0826 138.479 PRESSAVG: 388720 115.074 -80.73 79.1384 -25.7712 2.58473 -80.2747 0.158064 28.2433 -65.0493 GPRESSAVG: 388720 119.541 -70.6734 77.065 -26.2924 -0.155297 -90.9952 -0.172533 38.4804 -66.3929 TIMING: 388720 CPU: 1176.89, 0.00293229/step Wall: 1176.89, 0.00293229/step, 0.0906403 hours remaining, 205.312500 MB of memory in use. ENERGY: 388720 712.2525 2135.5497 1954.6225 116.3909 -206480.1856 17897.1696 107.3294 0.0000 34173.6685 -149383.2025 298.4471 -183556.8710 -149296.8871 297.2080 -37.3828 -4.5769 557186.0153 17.5364 17.6643 PRESSURE: 388760 111.022 59.7121 2.14277 49.4882 -135.726 127.318 -7.70677 92.9604 -124.328 GPRESSURE: 388760 83.3897 -34.5013 81.5745 123.326 -59.7616 148.771 18.3578 18.6915 -87.8496 PRESSAVG: 388760 -153.168 -26.0872 79.3757 5.94249 -37.308 42.4097 62.7388 72.7429 18.071 GPRESSAVG: 388760 -153.886 -29.0355 81.951 16.2019 -35.6591 40.7087 69.015 71.4076 16.8306 TIMING: 388760 CPU: 1177, 0.00293267/step Wall: 1177, 0.00293266/step, 0.0906193 hours remaining, 205.312500 MB of memory in use. ENERGY: 388760 712.7912 2091.5386 2004.9697 123.8447 -206599.2393 17865.6907 112.2323 0.0000 34278.6327 -149409.5393 299.3638 -183688.1720 -149309.4539 298.6691 -49.6774 -21.4072 556787.7939 -57.4684 -57.5714 PRESSURE: 388800 -113.891 12.2333 -76.1959 -152.119 -75.2219 122.504 -82.6193 -3.416 2.53976 GPRESSURE: 388800 4.04808 35.4694 -87.6918 -134.201 -115.248 94.659 -72.3802 -38.2904 20.7827 PRESSAVG: 388800 -33.6768 123.698 12.9777 27.1682 102.748 122.364 -1.53852 21.1876 1.3859 GPRESSAVG: 388800 -34.9067 117.236 16.119 25.9991 105.635 123.339 -8.00461 16.7976 -0.961083 TIMING: 388800 CPU: 1177.12, 0.00295182/step Wall: 1177.12, 0.00295183/step, 0.0911786 hours remaining, 205.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 388800 739.5683 2131.9267 1973.3735 113.5824 -206562.8458 17924.0412 120.3533 0.0000 34311.6599 -149248.3404 299.6523 -183560.0003 -149150.7902 299.0318 -62.1909 -30.1390 556538.3633 23.4858 23.2559 PRESSURE: 388840 -39.2871 -15.4693 -38.0729 -153.53 -150.926 123.295 -54.9648 33.1713 129.535 GPRESSURE: 388840 -25.0605 -39.1827 -63.8576 -109.01 -136.424 141.134 -103.734 -37.5241 196.22 PRESSAVG: 388840 -23.4608 22.1638 -4.98877 -134.662 -6.19082 189.169 -9.27414 96.1288 -13.738 GPRESSAVG: 388840 -18.7905 13.1436 -10.2091 -135.031 -12.2698 194.554 -3.13431 87.424 -12.2481 TIMING: 388840 CPU: 1177.24, 0.00293844/step Wall: 1177.24, 0.00293844/step, 0.0907326 hours remaining, 205.312500 MB of memory in use. ENERGY: 388840 753.4144 2056.4054 2014.9168 110.0883 -206307.0461 17767.0112 119.2205 0.0000 34218.1747 -149267.8148 298.8358 -183485.9895 -149174.4115 299.4906 -20.2258 11.5785 556305.1245 -14.4632 -14.4361 PRESSURE: 388880 -13.4608 131.809 -33.5532 94.7989 -5.13817 106.417 -51.5878 54.3008 384.521 GPRESSURE: 388880 66.08 80.7622 7.89332 37.2409 49.7742 144.671 -68.9583 103.44 344.098 PRESSAVG: 388880 -54.7113 166.097 -34.4771 59.8977 -52.6694 133.496 -60.584 60.3906 150.266 GPRESSAVG: 388880 -60.5821 178.22 -37.0029 49.2259 -43.1357 140.461 -59.4517 67.3372 145.939 TIMING: 388880 CPU: 1177.36, 0.00293657/step Wall: 1177.36, 0.00293657/step, 0.090642 hours remaining, 205.312500 MB of memory in use. ENERGY: 388880 736.6489 2102.7633 1980.0446 107.5768 -206250.8511 17871.9336 105.3779 0.0000 34210.1299 -149136.3763 298.7656 -183346.5061 -149031.6060 298.6466 121.9739 153.3175 556529.7508 14.2951 14.0736 PRESSURE: 388920 171.958 10.5607 -118.967 63.6757 -27.7807 207.12 -123.651 123.21 171.409 GPRESSURE: 388920 151.68 30.2181 -68.0801 -53.3815 3.06697 133.568 -91.9742 155.48 249.918 PRESSAVG: 388920 -59.4952 -86.0323 -62.1023 -63.7498 -132.513 131.466 -69.2964 80.517 224.327 GPRESSAVG: 388920 -58.2195 -90.2725 -49.5095 -56.9033 -138.046 120.388 -75.1301 90.7043 228.547 TIMING: 388920 CPU: 1177.47, 0.00292882/step Wall: 1177.47, 0.00292882/step, 0.0903705 hours remaining, 205.312500 MB of memory in use. ENERGY: 388920 718.7687 2077.4560 1985.6504 103.3993 -206374.6054 17954.6299 109.1793 0.0000 34251.3285 -149174.1934 299.1254 -183425.5219 -149077.5710 299.6025 105.1954 134.8886 556782.5193 10.7729 10.7608 PRESSURE: 388960 -0.152984 -100.982 -245.174 14.0498 -467.886 89.5364 -233.75 -65.6971 15.9702 GPRESSURE: 388960 64.3812 -87.4899 -233.417 -11.9454 -464.172 100.512 -151.882 -130.29 45.1136 PRESSAVG: 388960 -82.5018 -44.156 -124.907 39.7175 -185.185 74.4132 -142.129 -56.9133 210.524 GPRESSAVG: 388960 -83.0253 -31.8355 -131.622 27.7 -182.805 76.6719 -137.94 -65.1183 208.15 TIMING: 388960 CPU: 1177.59, 0.00291122/step Wall: 1177.59, 0.00291122/step, 0.0897948 hours remaining, 205.312500 MB of memory in use. ENERGY: 388960 770.1545 2112.8160 1996.5791 112.1962 -206422.9502 17958.8005 117.6305 0.0000 34204.9803 -149149.7931 298.7206 -183354.7733 -149049.7723 299.5113 -150.6895 -118.2258 557797.8038 -19.0543 -19.2267 PRESSURE: 389000 -191.072 -98.0984 -135.285 45.8019 -165.23 -197.324 -54.9787 -409.09 -33.037 GPRESSURE: 389000 -103.146 -172.4 -94.6474 33.8897 -186.015 -160.41 -67.8735 -407.109 0.884225 PRESSAVG: 389000 -50.9099 -129.529 -129.678 -7.42706 -162.708 29.1217 -75.3932 -165.03 235.032 GPRESSAVG: 389000 -43.3419 -139.095 -129.902 3.96493 -172.929 17.9498 -80.1268 -153.756 237.287 TIMING: 389000 CPU: 1177.71, 0.00297865/step Wall: 1177.71, 0.00297865/step, 0.0918417 hours remaining, 205.312500 MB of memory in use. ENERGY: 389000 730.5690 2055.6940 1980.9113 113.3010 -206229.3265 17712.2394 117.2932 0.0000 34264.9388 -149254.3799 299.2442 -183519.3186 -149154.7197 298.9310 -129.7794 -96.0925 558164.4556 7.1378 7.0054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 389000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 389000 WRITING COORDINATES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 389000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 389040 16.7837 81.0082 -125.858 248.138 -123.62 -24.4327 -166.055 -143.957 217.645 GPRESSURE: 389040 0.469823 0.313751 -144.675 298.252 -27.2093 35.3369 -100.382 -185.94 238.296 PRESSAVG: 389040 19.6406 -65.4904 -135.173 88.123 -198.632 -107.15 -103.473 -271.644 46.0273 GPRESSAVG: 389040 12.0205 -55.0534 -127.946 86.944 -184.487 -91.2733 -94.2967 -279.747 39.9946 TIMING: 389040 CPU: 1177.88, 0.00421886/step Wall: 1177.88, 0.00421886/step, 0.130035 hours remaining, 205.312500 MB of memory in use. ENERGY: 389040 741.5058 2089.0081 1979.1630 120.4822 -206510.1069 18060.8869 124.3186 0.0000 34190.9311 -149203.8113 298.5979 -183394.7424 -149103.7172 298.0871 36.9364 70.5189 557625.8423 -44.3212 -44.1573 PRESSURE: 389080 -254.054 -12.8569 126.493 128.449 -405.206 1.14439 30.9921 -54.2391 35.8641 GPRESSURE: 389080 -227.489 50.3949 99.103 53.8073 -341.012 13.9236 16.2725 -48.7677 52.7023 PRESSAVG: 389080 -71.0173 26.3948 -13.2624 189.811 11.8087 -55.0125 -94.7735 -127.764 75.7455 GPRESSAVG: 389080 -67.3588 10.1126 -12.6947 186.148 15.0301 -57.4627 -101.506 -125.632 69.0376 TIMING: 389080 CPU: 1178, 0.00294589/step Wall: 1178, 0.00294589/step, 0.090766 hours remaining, 205.312500 MB of memory in use. ENERGY: 389080 795.1002 2051.0956 1971.8366 127.7679 -206084.1914 17610.0189 114.5226 0.0000 34229.8826 -149183.9669 298.9381 -183413.8495 -149097.7198 298.4493 -207.7986 -171.9328 558517.9602 5.5123 5.5696 PRESSURE: 389120 -270.951 -27.9043 113.195 33.9779 111.881 -89.6692 -0.498236 -96.4881 192.755 GPRESSURE: 389120 -273.793 -73.6891 48.6829 54.7303 142.902 -83.2408 12.6733 -104.619 251.083 PRESSAVG: 389120 -192.678 4.84173 45.1334 104.468 -10.0177 -51.2644 -51.1848 -94.2838 64.4242 GPRESSAVG: 389120 -197.386 7.95551 40.3151 110.568 -17.3943 -57.625 -50.4551 -90.8886 77.418 TIMING: 389120 CPU: 1178.12, 0.00300577/step Wall: 1178.12, 0.00300577/step, 0.0925779 hours remaining, 205.312500 MB of memory in use. ENERGY: 389120 743.9463 2117.3183 1969.4548 120.9943 -206224.7421 17751.3363 113.7265 0.0000 34198.8955 -149209.0702 298.6675 -183407.9657 -149110.2232 298.6576 11.2284 40.0641 557294.2643 -46.0905 -45.7876 PRESSURE: 389160 13.7852 -19.2497 112.037 2.42409 319.498 71.6787 -51.2749 48.0753 373.728 GPRESSURE: 389160 61.5882 -29.668 115.097 38.9548 366.691 91.92 0.135244 44.8896 393.112 PRESSAVG: 389160 -231.739 36.3893 43.1145 79.4095 104.449 -86.5539 -98.2477 -93.5133 93.5984 GPRESSAVG: 389160 -232.267 41.7952 54.3029 82.7979 102.927 -73.5673 -102.607 -96.7411 93.6527 TIMING: 389160 CPU: 1178.23, 0.00296509/step Wall: 1178.23, 0.00296509/step, 0.0912918 hours remaining, 205.312500 MB of memory in use. ENERGY: 389160 713.3032 2038.4980 1992.6542 117.3720 -206608.6434 18155.3072 118.4333 0.0000 34264.9543 -149208.1212 299.2444 -183473.0755 -149121.7299 299.0679 235.6706 273.7972 556544.2857 -11.2304 -11.8955 PRESSURE: 389200 -202.709 -85.4999 91.9504 -100.51 -294.463 -137.063 -16.902 -152.736 -92.4734 GPRESSURE: 389200 -162.317 -6.75591 45.6579 -97.2621 -267.05 -86.6522 52.8732 -151.283 -70.9079 PRESSAVG: 389200 -57.9054 -1.29647 83.4363 4.03514 18.7629 -40.8397 -53.3786 -61.2795 133.724 GPRESSAVG: 389200 -60.929 -11.9956 67.8799 0.495612 22.384 -44.2792 -46.5265 -66.0891 133.86 TIMING: 389200 CPU: 1178.35, 0.00293328/step Wall: 1178.35, 0.00293329/step, 0.09028 hours remaining, 205.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 389200 742.8329 2083.5014 2006.9043 107.5024 -206153.6399 17727.0993 124.6700 0.0000 34103.6526 -149257.4771 297.8357 -183361.1298 -149161.9094 299.5071 -196.5486 -166.7585 558443.9477 31.5272 31.7716 PRESSURE: 389240 -18.4427 92.4896 94.1357 84.1585 -102.05 -50.4542 36.9532 -41.9904 -115.952 GPRESSURE: 389240 34.354 118.833 50.2624 65.6241 -71.6349 -83.133 59.4068 86.1517 -109.346 PRESSAVG: 389240 23.8896 49.02 14.6704 28.6925 -97.2188 34.4481 -72.0018 26.7007 -63.8679 GPRESSAVG: 389240 28.7628 53.4969 20.9911 29.855 -103.646 36.9921 -76.5838 27.8173 -63.772 TIMING: 389240 CPU: 1178.47, 0.0029435/step Wall: 1178.47, 0.0029435/step, 0.0905616 hours remaining, 205.312500 MB of memory in use. ENERGY: 389240 758.2574 2057.2009 1988.1606 114.3449 -206249.5576 17849.3519 119.4416 0.0000 34147.4206 -149215.3798 298.2179 -183362.8003 -149116.5966 298.6148 -78.8148 -48.8757 557967.3131 -45.7323 -46.2183 PRESSURE: 389280 -197.356 -21.8112 -87.0132 -22.9583 -154.53 36.1542 -23.5479 1.51388 -125.383 GPRESSURE: 389280 -147.545 1.65374 -12.7624 44.0562 -170.308 180.303 -125.185 -60.9799 -57.7567 PRESSAVG: 389280 93.5047 -7.63407 -8.48199 -6.27857 -118.368 74.7 -3.65227 67.7964 14.4886 GPRESSAVG: 389280 91.6065 -0.125387 -11.6339 -13.9626 -112.488 68.9654 -0.638526 69.0004 11.9947 TIMING: 389280 CPU: 1178.59, 0.00297794/step Wall: 1178.59, 0.00297794/step, 0.0915883 hours remaining, 205.312500 MB of memory in use. ENERGY: 389280 727.1959 2067.3056 1972.0384 103.4760 -205793.6312 17448.6364 115.6079 0.0000 34163.0081 -149196.3630 298.3540 -183359.3711 -149099.5373 298.4792 -159.0899 -125.2031 557293.9408 -3.4583 -2.9622 PRESSURE: 389320 201.251 -91.8458 -186.734 -74.461 -292.694 85.6611 -107.612 -59.6563 209.243 GPRESSURE: 389320 270.448 -88.7081 -197.155 -115.826 -249.81 -29.1517 -17.0369 -11.5225 199.921 PRESSAVG: 389320 41.6438 -23.8607 -98.3636 -10.1485 -77.4387 32.4696 -19.4298 -48.0875 -28.4567 GPRESSAVG: 389320 44.2571 -27.7171 -98.5441 -7.57361 -82.2828 36.5518 -13.1932 -49.3243 -27.0524 TIMING: 389320 CPU: 1178.71, 0.00292869/step Wall: 1178.71, 0.00292869/step, 0.0900411 hours remaining, 205.312500 MB of memory in use. ENERGY: 389320 730.1525 2037.8014 1965.8701 121.4472 -206025.4588 17687.4032 121.0514 0.0000 34161.6667 -149200.0664 298.3423 -183361.7330 -149099.4543 298.3785 39.2669 73.5196 556273.0258 -21.4172 -21.6927 PRESSURE: 389360 -73.217 38.7126 -7.03725 33.8994 -117.595 89.0688 69.0792 -98.9878 63.7288 GPRESSURE: 389360 -15.1041 95.9185 -80.2791 -13.6924 -105.649 32.6824 56.1159 -117.426 93.0059 PRESSAVG: 389360 223.92 -67.1784 -188.996 -71.0984 -127.633 12.5515 -108.747 -184.536 -51.8271 GPRESSAVG: 389360 227.411 -65.0909 -200.598 -71.7374 -129.19 14.2769 -105.852 -190.771 -53.1476 TIMING: 389360 CPU: 1178.82, 0.00293536/step Wall: 1178.82, 0.00293536/step, 0.0902134 hours remaining, 205.312500 MB of memory in use. ENERGY: 389360 731.0441 2076.0395 2002.8940 122.8196 -206291.8485 17681.1179 122.2380 0.0000 34258.4020 -149297.2934 299.1871 -183555.6954 -149195.3396 298.3745 -42.3611 -9.2490 555840.9204 14.8201 15.0243 PRESSURE: 389400 176.41 -105.946 -20.8925 -62.3806 14.8681 33.8026 109.136 -113.222 89.8014 GPRESSURE: 389400 271.255 -122.586 -14.1987 -104.367 33.407 -56.7491 58.9361 -41.7265 73.189 PRESSAVG: 389400 0.0113653 -34.1519 -10.9444 -16.3508 9.14073 15.1922 95.6591 -130.271 -87.8223 GPRESSAVG: 389400 -2.1628 -39.8942 -6.71117 -7.87168 16.6499 2.50076 87.8564 -124.673 -92.5671 TIMING: 389400 CPU: 1178.94, 0.00299967/step Wall: 1178.94, 0.00299967/step, 0.0921564 hours remaining, 205.312500 MB of memory in use. ENERGY: 389400 736.7648 2073.0559 1972.9455 113.3225 -206535.9809 18023.4601 117.4110 0.0000 34163.2859 -149335.7352 298.3565 -183499.0211 -149234.3552 298.9010 93.6932 125.9503 556225.1018 -26.2234 -26.0266 PRESSURE: 389440 181.885 -21.2747 126.71 7.87403 105.941 94.4349 215.277 5.52064 -58.4858 GPRESSURE: 389440 226.655 -26.5777 83.0417 -50.6131 124.978 185.827 152.077 -138.08 -16.5205 PRESSAVG: 389440 154.971 -53.653 -45.0613 -13.7629 95.6775 55.4177 60.7909 -73.9496 -110.854 GPRESSAVG: 389440 153.422 -45.5955 -43.1927 -15.7147 94.3361 66.0836 56.2269 -80.8646 -108.321 TIMING: 389440 CPU: 1179.06, 0.0029863/step Wall: 1179.06, 0.0029863/step, 0.0917126 hours remaining, 205.312500 MB of memory in use. ENERGY: 389440 683.4276 2074.4124 1966.5978 102.2124 -206775.8965 18150.5932 110.3339 0.0000 34374.3970 -149313.9223 300.2002 -183688.3192 -149212.3564 299.4382 76.4467 111.7042 557343.4122 46.5982 46.4788 PRESSURE: 389480 -237.772 67.8947 -28.0323 61.6603 122.135 87.4357 71.5635 58.7106 -224.509 GPRESSURE: 389480 -150.655 48.6173 -74.2824 13.5155 114.525 60.8552 86.9035 106.835 -215.937 PRESSAVG: 389480 -59.9299 -82.6086 -43.8667 -66.8122 104.926 61.5776 53.569 -0.894524 -97.3053 GPRESSAVG: 389480 -62.0863 -84.3772 -50.7281 -72.6443 106.264 60.4261 63.2722 7.74394 -99.371 TIMING: 389480 CPU: 1179.18, 0.00298271/step Wall: 1179.18, 0.00298271/step, 0.0915693 hours remaining, 205.312500 MB of memory in use. ENERGY: 389480 762.0710 2037.9054 1965.9599 116.8265 -206259.6244 17826.4111 108.5225 0.0000 34082.5645 -149359.3635 297.6515 -183441.9280 -149262.3519 299.2722 -113.3821 -84.0225 557927.6303 -17.4364 -18.3977 PRESSURE: 389520 271.266 -100.901 -19.382 -117.817 -0.723769 10.2868 52.7073 81.5156 171.921 GPRESSURE: 389520 307.693 -134.047 -29.3451 -104.102 80.665 -35.8412 -43.7794 7.63523 152.299 PRESSAVG: 389520 128.144 -90.2915 -18.3765 -100.022 92.293 57.8439 84.7697 77.4243 -180.034 GPRESSAVG: 389520 133.663 -89.1292 -1.08589 -92.2587 87.3579 61.9103 69.8105 75.7664 -180.985 TIMING: 389520 CPU: 1179.3, 0.00296954/step Wall: 1179.3, 0.00296954/step, 0.0911318 hours remaining, 205.312500 MB of memory in use. ENERGY: 389520 772.0436 2069.9923 1983.3286 103.8406 -206607.2202 18067.4363 106.1926 0.0000 34132.2275 -149372.1588 298.0852 -183504.3863 -149281.1180 299.1736 147.4877 180.2189 556869.5100 13.4677 13.3454 PRESSURE: 389560 43.7993 -132.643 -82.2834 -152.122 155.832 82.4155 -106.271 160.982 -296.489 GPRESSURE: 389560 90.2271 -193.615 -40.8012 -86.5136 169.071 91.9774 -152.258 208.888 -249.501 PRESSAVG: 389560 59.071 -122.005 -132.195 -142.244 166.688 -156.798 -113.539 -56.3263 -168.126 GPRESSAVG: 389560 50.5681 -131.706 -137.927 -138.437 166.529 -163.23 -100.827 -61.04 -159.298 TIMING: 389560 CPU: 1179.42, 0.00296079/step Wall: 1179.42, 0.00296079/step, 0.0908305 hours remaining, 205.312500 MB of memory in use. ENERGY: 389560 744.1813 2033.1572 2003.3687 116.1833 -206263.3920 17706.9920 106.2615 0.0000 34138.8839 -149414.3640 298.1434 -183553.2480 -149316.4380 298.7217 -32.2859 3.2659 556102.2878 19.2110 19.2666 PRESSURE: 389600 319.968 -59.5648 -171.44 -75.7638 1.82961 -128.677 -173.416 -115.929 -94.2093 GPRESSURE: 389600 286.167 -83.6731 -171.761 -143.237 103.015 -53.1599 -143.903 -131.67 -51.3852 PRESSAVG: 389600 -65.5626 -76.2353 -89.246 -102.955 -0.960357 1.53318 -103.427 27.3035 -123.089 GPRESSAVG: 389600 -59.2566 -68.0486 -91.7475 -99.0735 -1.75544 0.238369 -106.508 35.4511 -129.75 TIMING: 389600 CPU: 1179.54, 0.0029639/step Wall: 1179.54, 0.0029639/step, 0.0908931 hours remaining, 205.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 389600 756.4758 2029.9232 1990.3002 113.3826 -206511.5591 17915.0890 109.9124 0.0000 34096.0281 -149500.4477 297.7691 -183596.4759 -149399.7958 297.9601 75.8627 112.5988 554798.8072 -63.2039 -63.5874 PRESSURE: 389640 41.8299 -47.2312 -40.1878 -39.0451 214.718 18.4989 -102.738 17.1409 -34.9192 GPRESSURE: 389640 81.4894 21.3297 -8.742 -88.5397 292.601 -5.62756 -94.9972 32.8668 -50.4406 PRESSAVG: 389640 65.0385 44.0439 -52.844 44.7574 36.6926 -110.952 -73.3429 -125.956 -51.5689 GPRESSAVG: 389640 61.6994 45.3637 -53.6254 32.5835 41.7644 -109.76 -76.8023 -131.091 -53.0676 TIMING: 389640 CPU: 1179.66, 0.00295796/step Wall: 1179.66, 0.00295795/step, 0.0906777 hours remaining, 205.312500 MB of memory in use. ENERGY: 389640 705.2209 2034.1135 1980.0888 112.1725 -206392.6746 17871.8569 110.7318 0.0000 34086.5349 -149491.9552 297.6862 -183578.4901 -149395.0227 298.3802 73.8763 107.8832 555029.8778 16.7207 16.7987 PRESSURE: 389680 84.445 92.1636 40.6777 150.896 -79.3069 -219.949 -67.9271 -159.206 -137.839 GPRESSURE: 389680 95.0054 141.427 109.613 175.512 -48.5405 -102.164 -67.0712 -180.216 -83.1011 PRESSAVG: 389680 162.855 27.357 74.5759 62.3973 103.14 -138.362 -25.3716 -91.5546 -223.355 GPRESSAVG: 389680 161.506 13.8114 71.214 73.9538 102.216 -129.973 -28.8839 -91.0747 -221.447 TIMING: 389680 CPU: 1179.77, 0.00296044/step Wall: 1179.77, 0.00296044/step, 0.090721 hours remaining, 205.312500 MB of memory in use. ENERGY: 389680 750.1901 2067.9563 2010.2544 113.3602 -206403.3324 17837.3519 110.2607 0.0000 34073.8886 -149440.0701 297.5757 -183513.9587 -149345.3387 297.3309 -44.2335 -12.2121 555012.5508 14.2132 14.0917 PRESSURE: 389720 361.849 -85.4269 153.395 34.8828 47.595 -16.2036 15.3131 20.9852 161.522 GPRESSURE: 389720 338.146 -122.062 222.585 11.9509 148.749 -17.7732 -105.357 20.8458 178.486 PRESSAVG: 389720 63.2407 -1.03321 66.4076 87.1684 -101.812 -9.00439 -55.299 41.7727 3.1778 GPRESSAVG: 389720 59.9635 21.7475 72.56 77.6206 -101.509 -15.1673 -50.1179 42.5716 5.59807 TIMING: 389720 CPU: 1179.89, 0.00294775/step Wall: 1179.89, 0.00294775/step, 0.0902994 hours remaining, 205.312500 MB of memory in use. ENERGY: 389720 694.4702 2095.3364 1978.4573 99.8133 -206535.2129 17893.4712 109.0820 0.0000 34244.0115 -149420.5711 299.0615 -183664.5826 -149316.1335 298.8928 190.3222 221.7936 555101.5357 -11.7977 -11.9826 PRESSURE: 389760 6.77378 -122.959 156.016 -26.0658 -137.264 127.022 14.7502 115.153 -277.737 GPRESSURE: 389760 81.1159 -80.7867 241.364 -43.4315 -120.05 117.32 -27.9492 94.5761 -274.117 PRESSAVG: 389760 117.104 -32.8091 140.028 78.1275 12.9094 26.9778 1.39364 50.6958 -132.466 GPRESSAVG: 389760 127.382 -45.6155 134.187 74.9012 10.9536 26.31 5.26763 49.2007 -139.661 TIMING: 389760 CPU: 1180.01, 0.00295411/step Wall: 1180.01, 0.00295411/step, 0.0904615 hours remaining, 205.312500 MB of memory in use. ENERGY: 389760 723.5072 2087.3538 1987.7590 125.9004 -206490.7327 17779.2643 111.0293 0.0000 34288.2585 -149387.6603 299.4479 -183675.9188 -149290.5461 298.3448 -136.0757 -104.3503 555119.4844 -0.8175 -0.4419 PRESSURE: 389800 182.065 65.8392 156.532 68.8403 266.497 77.9975 89.6319 35.9693 178.905 GPRESSURE: 389800 210.558 55.6032 149.264 40.0509 289.579 18.9018 96.0283 18.215 224.717 PRESSAVG: 389800 11.4195 16.5716 94.8591 72.9048 -47.8831 113.706 -12.8869 80.654 -69.7582 GPRESSAVG: 389800 4.26776 19.1809 95.7097 70.3415 -50.1388 108.327 -11.4402 85.5268 -60.5212 TIMING: 389800 CPU: 1180.13, 0.00296481/step Wall: 1180.13, 0.00296481/step, 0.0907561 hours remaining, 205.312500 MB of memory in use. ENERGY: 389800 739.8692 2074.2407 1989.0691 112.6823 -206909.1033 18082.9071 109.1662 0.0000 34373.2260 -149427.9427 300.1899 -183801.1688 -149332.0835 299.3359 209.1556 241.6181 553730.3589 -35.4073 -35.4641 PRESSURE: 389840 74.7818 164.032 66.7888 111.783 -69.2528 29.465 -7.99501 -39.6323 27.7011 GPRESSURE: 389840 98.2325 157.196 94.3857 22.3498 -56.3375 33.112 -25.3089 0.889998 70.3284 PRESSAVG: 389840 47.2065 95.5688 152.179 56.0037 -98.822 61.8408 80.2321 -4.14945 72.613 GPRESSAVG: 389840 50.0086 94.597 155.604 57.8811 -100.197 64.7818 71.7959 -3.56752 69.1924 TIMING: 389840 CPU: 1180.25, 0.00297534/step Wall: 1180.25, 0.00297534/step, 0.0910455 hours remaining, 205.312500 MB of memory in use. ENERGY: 389840 781.0651 2091.3969 2005.6558 112.8397 -206569.6618 17877.8679 119.4305 0.0000 34109.7415 -149471.6645 297.8889 -183581.4060 -149382.2907 298.7729 11.0767 37.4078 554231.2977 6.9992 6.3345 PRESSURE: 389880 264.351 -52.636 57.0702 -82.4383 16.9958 -54.8293 10.253 -82.967 18.7125 GPRESSURE: 389880 266.662 -17.3517 4.61994 -144.649 93.1379 27.8849 9.92963 -112.224 38.3631 PRESSAVG: 389880 118.112 26.7061 67.3126 -19.3537 -103.059 47.9575 12.887 17.2016 -79.8195 GPRESSAVG: 389880 113.641 22.7925 72.9232 -14.4633 -96.6472 52.4237 3.88753 4.36782 -80.6136 TIMING: 389880 CPU: 1180.37, 0.00297881/step Wall: 1180.37, 0.00297881/step, 0.0911184 hours remaining, 205.312500 MB of memory in use. ENERGY: 389880 698.5198 2049.0545 2011.8989 130.8352 -206736.8789 18006.7733 118.5287 0.0000 34301.2189 -149420.0496 299.5611 -183721.2685 -149330.2350 298.3731 100.0199 132.7211 553738.2346 -21.5891 -21.2066 PRESSURE: 389920 -13.805 -67.0945 -72.8873 -63.8209 148.771 226.098 -48.876 56.8771 -86.3636 GPRESSURE: 389920 -33.4085 -62.9797 -78.7684 -102.013 193.797 268.624 -83.5899 16.0406 -18.1123 PRESSAVG: 389920 75.3046 -84.35 37.9762 -88.6224 14.5801 99.6256 18.5333 -9.97411 -24.904 GPRESSAVG: 389920 77.4653 -86.52 40.1824 -80.876 10.7282 95.0992 27.3073 -1.22856 -21.9163 TIMING: 389920 CPU: 1180.48, 0.00291756/step Wall: 1180.48, 0.00291756/step, 0.0892124 hours remaining, 205.312500 MB of memory in use. ENERGY: 389920 686.9585 2119.9735 2010.0221 128.2248 -206519.2757 17962.5293 112.7792 0.0000 34111.0107 -149387.7775 297.8999 -183498.7883 -149289.2818 297.9215 16.2008 47.4254 554335.4341 21.6603 22.0924 PRESSURE: 389960 -79.4335 -75.5204 -256.152 -75.7849 35.4242 176.592 -203.102 51.3438 -197.256 GPRESSURE: 389960 -81.778 -138.141 -156.473 -49.4077 50.8489 193.703 -227.248 28.2684 -119.108 PRESSAVG: 389960 34.173 -62.8901 -35.9855 -61.5564 132.075 271.241 5.83867 135.803 -179.324 GPRESSAVG: 389960 34.2595 -59.6214 -38.7749 -74.2538 137.794 271.439 12.138 137.201 -186.457 TIMING: 389960 CPU: 1180.6, 0.00292703/step Wall: 1180.6, 0.00292703/step, 0.0894694 hours remaining, 205.312500 MB of memory in use. ENERGY: 389960 771.0038 2105.6923 1955.5403 124.0515 -206220.1133 17832.2611 130.0450 0.0000 33917.5891 -149383.9303 296.2107 -183301.5193 -149291.6135 297.8615 -80.4220 -50.0122 554681.5994 -4.3585 -4.8010 PRESSURE: 390000 -90.1522 -147.496 -147.918 -162.881 -152.669 77.4008 -57.1636 -56.172 -176.063 GPRESSURE: 390000 -92.8535 -110.708 -131.959 -251.812 -134.746 129.077 -99.8746 -19.4734 -87.7146 PRESSAVG: 390000 113.33 -182.134 -122.635 -196.437 -16.6711 36.9854 -48.9778 -86.2065 -92.5918 GPRESSAVG: 390000 108.207 -187.687 -126.595 -196.778 -21.034 44.1466 -52.7162 -88.4967 -82.8914 TIMING: 390000 CPU: 1180.72, 0.00295541/step Wall: 1180.72, 0.00295541/step, 0.0903041 hours remaining, 205.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390000 738.3154 2060.4858 1997.9124 122.8794 -206065.2931 17482.0094 131.1640 0.0000 34196.0138 -149336.5128 298.6423 -183532.5266 -149241.8908 298.4480 -139.6281 -105.1048 555600.8904 1.3558 1.4273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 390040 -241.255 16.6273 27.9755 17.8451 -140.794 112.205 120.967 119.818 40.1466 GPRESSURE: 390040 -171.944 -47.7282 98.8681 -44.4259 -100.45 0.467218 124.991 107.351 20.6215 PRESSAVG: 390040 -101.332 -58.0585 -100.129 -61.257 53.9829 99.4192 -4.50334 23.3497 -35.0654 GPRESSAVG: 390040 -91.3351 -50.9012 -95.1923 -62.5675 53.4833 86.72 0.392504 27.8237 -44.1077 TIMING: 390040 CPU: 1180.89, 0.00430471/step Wall: 1180.89, 0.00430471/step, 0.131485 hours remaining, 205.312500 MB of memory in use. ENERGY: 390040 765.5323 2073.1434 1946.5689 106.7029 -206090.8730 17671.2330 125.5483 0.0000 34052.4830 -149349.6612 297.3888 -183402.1442 -149255.1703 298.4414 -113.9673 -83.9242 556088.7742 -27.4717 -27.3198 PRESSURE: 390080 -63.9123 -80.0571 -141.65 -81.5046 182.082 -13.598 -93.8707 -57.7715 61.3065 GPRESSURE: 390080 -69.9177 -29.9882 -72.1387 -137.691 202.985 73.1878 -139.933 -81.7428 144.101 PRESSAVG: 390080 -0.965259 -35.3186 -27.2048 -35.0245 10.8884 57.105 33.0066 55.1026 27.8423 GPRESSAVG: 390080 -2.54305 -37.262 -30.8129 -26.9459 9.80025 67.8313 29.0091 41.0547 29.8389 TIMING: 390080 CPU: 1181.01, 0.00290769/step Wall: 1181.01, 0.00290769/step, 0.0887814 hours remaining, 205.312500 MB of memory in use. ENERGY: 390080 739.6548 2093.2992 1967.3743 112.5698 -206295.3769 17760.0183 114.5646 0.0000 34220.7609 -149287.1348 298.8584 -183507.8957 -149194.0669 297.7558 59.8255 92.3894 555481.5829 12.5885 12.3654 PRESSURE: 390120 232.735 -12.42 -114.754 -42.7931 177.161 15.6029 -13.5758 -7.25269 21.8579 GPRESSURE: 390120 256.525 32.6213 -169.817 -58.2544 217.01 -32.3856 -7.23891 -92.6426 55.114 PRESSAVG: 390120 43.2385 -0.643487 -71.0884 -24.6244 -24.4783 -34.8914 5.61867 -76.5663 -48.8604 GPRESSAVG: 390120 42.67 -4.72368 -77.5895 -25.8419 -23.6577 -34.3152 5.19518 -70.0007 -48.1093 TIMING: 390120 CPU: 1181.12, 0.00292889/step Wall: 1181.12, 0.00292889/step, 0.0893962 hours remaining, 205.312500 MB of memory in use. ENERGY: 390120 747.0221 2056.8862 1981.2089 133.0706 -206567.9581 18034.5458 118.8479 0.0000 34262.0211 -149234.3555 299.2188 -183496.3766 -149143.2664 298.2482 143.9179 176.2163 554972.9971 -10.0334 -9.6990 PRESSURE: 390160 -59.2779 100.825 8.45689 106.546 128.562 -222.668 52.6405 -176.682 -141.895 GPRESSURE: 390160 -39.6201 95.1109 -65.2456 159.199 129.512 -229.271 117.16 -147.058 -62.4634 PRESSAVG: 390160 -84.7887 94.8971 -8.00408 84.3247 142.524 -82.5294 72.5747 -75.7831 -141.011 GPRESSAVG: 390160 -82.3608 98.8375 -1.42444 83.0797 138.264 -91.0818 72.5401 -77.191 -139.54 TIMING: 390160 CPU: 1181.24, 0.00295237/step Wall: 1181.24, 0.00295237/step, 0.09008 hours remaining, 205.312500 MB of memory in use. ENERGY: 390160 712.2665 2076.8318 1980.3882 124.6617 -206153.9970 17683.1192 124.3240 0.0000 34216.5055 -149235.9002 298.8213 -183452.4057 -149136.3094 298.9818 -24.2035 9.1429 556056.3214 -27.7586 -27.8790 PRESSURE: 390200 350.958 24.7138 -62.8574 56.4262 226.269 -158.508 -144.574 8.16239 137.382 GPRESSURE: 390200 354.657 101.934 -65.5441 26.9784 328.05 -104.327 -138.826 61.9565 126.551 PRESSAVG: 390200 105.379 -5.5603 -4.19415 17.3951 -42.6213 -150.031 -22.4458 -40.1606 -63.0634 GPRESSAVG: 390200 104.347 -0.150065 -6.07113 27.0896 -37.9349 -140.149 -21.3441 -43.8347 -65.1997 TIMING: 390200 CPU: 1181.36, 0.00294098/step Wall: 1181.36, 0.00294098/step, 0.0896998 hours remaining, 205.312500 MB of memory in use. ENERGY: 390200 714.7000 2113.9935 1982.6252 115.3375 -206539.6644 18069.7641 125.1099 0.0000 34321.4308 -149096.7035 299.7376 -183418.1343 -148998.4256 299.2151 238.2030 269.7528 555441.4913 -0.1020 0.4042 PRESSURE: 390240 178.171 -52.681 34.5356 66.8835 246.925 -82.4485 -95.1657 72.6824 -49.1082 GPRESSURE: 390240 242.655 -98.0852 -8.70951 37.1753 219.726 -142.828 -77.8453 130.477 2.84016 PRESSAVG: 390240 89.1229 -4.80211 43.4244 65.847 115.607 -129.542 -69.4288 34.5512 -98.4148 GPRESSAVG: 390240 94.5844 4.193 43.3367 51.1887 114.948 -132.993 -63.3857 36.2933 -101.796 TIMING: 390240 CPU: 1181.48, 0.0029504/step Wall: 1181.48, 0.0029504/step, 0.0899544 hours remaining, 205.312500 MB of memory in use. ENERGY: 390240 728.3401 2107.6218 1983.8637 117.2937 -206370.6621 18054.1457 125.1803 0.0000 34109.9272 -149144.2896 297.8905 -183254.2168 -149044.9914 298.9099 125.3290 155.0737 556070.1591 35.4384 35.9123 PRESSURE: 390280 124.418 -6.22102 7.70583 108.814 186.71 -120.474 -112.479 2.09898 399.035 GPRESSURE: 390280 181.79 52.3641 -22.3915 69.3956 241.75 -162.028 -77.125 77.37 373.347 PRESSAVG: 390280 38.1182 -34.214 97.3445 93.5358 51.2413 -147.519 -42.4227 -2.25411 -10.7518 GPRESSAVG: 390280 37.5146 -39.7286 94.3447 97.0808 48.7019 -150.09 -41.3654 1.39131 -7.12038 TIMING: 390280 CPU: 1181.6, 0.00295686/step Wall: 1181.6, 0.00295687/step, 0.0901187 hours remaining, 205.312500 MB of memory in use. ENERGY: 390280 714.6474 2076.4538 1956.0599 120.8909 -206767.7857 18197.5374 114.1463 0.0000 34513.4791 -149074.5710 301.4148 -183588.0501 -148976.2983 299.2188 236.7209 265.6294 555425.6740 26.2026 26.3654 PRESSURE: 390320 -167.382 -39.4356 32.8909 20.5147 -7.59714 -122.211 6.59472 -121.352 18.3888 GPRESSURE: 390320 -126.499 -82.9484 6.72069 72.536 6.51178 -101.744 -27.9578 -228.865 69.9722 PRESSAVG: 390320 -89.3645 -108.646 37.4401 -17.7166 54.4834 3.28637 -36.4368 71.2821 102.585 GPRESSAVG: 390320 -97.1822 -113.193 41.2395 -13.0624 63.6762 9.53329 -45.0096 67.7481 101.209 TIMING: 390320 CPU: 1181.71, 0.00292764/step Wall: 1181.71, 0.00292764/step, 0.0891953 hours remaining, 205.312500 MB of memory in use. ENERGY: 390320 740.3469 2099.8537 1981.7680 129.9953 -206578.9972 17915.4862 121.8845 0.0000 34566.2675 -149023.3952 301.8758 -183589.6628 -148921.7298 300.6342 -52.1968 -16.6718 556509.1428 22.5679 22.5677 PRESSURE: 390360 199.129 -177.952 -19.6506 -97.8395 22.998 139.74 -35.6351 68.3538 285.218 GPRESSURE: 390360 206.317 -146.57 -127.207 -23.4697 85.9469 244.38 -39.684 -24.2089 319.694 PRESSAVG: 390360 -108.147 -96.9878 81.506 -35.6017 38.8029 19.4437 66.2078 -32.823 18.5884 GPRESSAVG: 390360 -110.992 -92.2448 87.0055 -44.5048 34.0226 19.9798 75.9494 -32.5528 26.2407 TIMING: 390360 CPU: 1181.83, 0.00289805/step Wall: 1181.83, 0.00289805/step, 0.0882618 hours remaining, 205.312500 MB of memory in use. ENERGY: 390360 733.5792 2096.2643 1968.9960 98.2135 -206275.3144 17990.3225 112.8706 0.0000 34299.0837 -148975.9847 299.5424 -183275.0683 -148879.3547 300.5793 169.1150 203.9859 556003.7072 -16.9185 -16.9097 PRESSURE: 390400 -170.751 -109.265 58.9239 -29.8887 -18.3366 5.57215 89.6295 13.0802 -117.444 GPRESSURE: 390400 -124.187 -93.5019 67.5288 -69.6443 -5.03249 44.0364 108.234 -110.626 -64.8542 PRESSAVG: 390400 -99.9607 22.9721 19.8804 103.515 114.088 39.8395 34.1041 14.2674 1.48917 GPRESSAVG: 390400 -95.2151 21.9824 16.597 108.683 116.097 37.9361 25.8851 4.01534 -4.15812 TIMING: 390400 CPU: 1181.95, 0.00295825/step Wall: 1181.95, 0.00295825/step, 0.0900623 hours remaining, 205.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390400 743.6645 2072.1473 1997.9618 108.9145 -205920.5446 17691.3068 118.9125 0.0000 34193.9901 -148993.6471 298.6246 -183187.6372 -148896.2668 299.0940 -102.1771 -64.6911 556876.1614 5.2055 5.5745 PRESSURE: 390440 -273.853 55.1943 25.5271 104.116 -196.663 26.5601 147.777 -22.9837 36.0788 GPRESSURE: 390440 -253.097 134.095 -11.0203 63.0777 -126.786 -66.3494 129.425 21.949 50.2309 PRESSAVG: 390440 -96.9677 -64.2501 -78.8912 -1.49969 -51.5845 -5.80372 1.77728 -22.3286 65.6154 GPRESSAVG: 390440 -98.6385 -68.9384 -76.1436 -3.89797 -48.7476 -4.02595 -1.7741 -15.3559 63.9252 TIMING: 390440 CPU: 1182.07, 0.00294692/step Wall: 1182.07, 0.00294692/step, 0.0896846 hours remaining, 205.312500 MB of memory in use. ENERGY: 390440 750.4507 2072.8329 2001.9789 103.9200 -205990.1398 17619.9970 122.5608 0.0000 34308.2579 -149010.1416 299.6225 -183318.3995 -148914.1228 299.1581 -144.8125 -109.8840 556865.4686 -27.6456 -27.8203 PRESSURE: 390480 46.6406 -145.688 -80.5602 -152.226 -188.379 -59.5869 -13.2823 -128.275 -51.7873 GPRESSURE: 390480 113.606 -117.404 44.8678 -151.775 -176.066 -65.6802 -176.054 -45.4161 -31.0518 PRESSAVG: 390480 -78.366 -1.43101 -149.913 27.7661 -67.5187 -26.3758 -55.8778 -87.7137 184.948 GPRESSAVG: 390480 -77.3856 4.13218 -150.159 32.0351 -68.4858 -20.9437 -56.7745 -85.0682 184.55 TIMING: 390480 CPU: 1182.19, 0.00302182/step Wall: 1182.19, 0.00302182/step, 0.0919306 hours remaining, 205.312500 MB of memory in use. ENERGY: 390480 746.0516 2083.9765 1989.4033 108.0372 -205976.5039 17707.4885 119.7720 0.0000 34173.3379 -149048.4369 298.4443 -183221.7748 -148947.5886 297.9975 -64.5084 -31.1709 557043.7412 13.0213 12.8930 PRESSURE: 390520 -168.616 16.3306 17.0392 -8.84436 -110.627 -130.158 106.13 -106.304 -78.8329 GPRESSURE: 390520 -195.596 68.3438 72.1345 20.8775 -19.8813 -165.302 40.7181 -83.6771 -44.9 PRESSAVG: 390520 -24.6532 14.8318 -77.3333 0.288902 53.3774 -70.8416 15.1128 -86.691 85.369 GPRESSAVG: 390520 -25.8356 3.93346 -79.1024 10.4409 51.8333 -69.6836 14.5555 -92.6823 87.3589 TIMING: 390520 CPU: 1182.31, 0.00299673/step Wall: 1182.31, 0.00299673/step, 0.0911339 hours remaining, 205.312500 MB of memory in use. ENERGY: 390520 749.5410 2096.4351 1989.7614 104.8759 -206047.3871 17683.4210 117.4244 0.0000 34332.5531 -148973.3752 299.8347 -183305.9283 -148879.4456 299.4497 -119.3588 -86.7923 557132.1729 38.0311 37.7855 PRESSURE: 390560 77.5773 18.5742 -310.365 -74.9519 -48.2232 -31.5561 -222.832 -35.9268 81.8669 GPRESSURE: 390560 164.603 56.6274 -299.867 -75.0357 -37.1099 -93.9184 -219.85 -44.1686 85.0611 PRESSAVG: 390560 -108.832 141.824 -16.8466 83.292 12.1025 -140.351 80.0612 -107.445 42.0577 GPRESSAVG: 390560 -104.993 146.874 -16.6403 73.2489 11.7117 -150.16 87.3288 -92.9267 38.5546 TIMING: 390560 CPU: 1182.43, 0.00298013/step Wall: 1182.43, 0.00298013/step, 0.0905959 hours remaining, 205.312500 MB of memory in use. ENERGY: 390560 703.7624 2067.1345 1992.4977 126.3231 -206234.1353 17912.9498 118.5740 0.0000 34390.3277 -148922.5661 300.3393 -183312.8938 -148821.8973 300.3771 37.0737 70.8513 556887.1037 -18.2240 -18.2423 PRESSURE: 390600 -440.055 27.2295 -45.3468 -48.1438 -306.979 73.9074 40.0768 17.9645 20.8093 GPRESSURE: 390600 -385.64 17.1917 -19.2702 -23.3358 -255.471 104.557 52.4784 -33.8293 16.6496 PRESSAVG: 390600 65.983 50.1202 -173.778 -43.957 -95.4195 31.3375 -85.5008 -18.4481 88.2555 GPRESSAVG: 390600 66.0874 51.6311 -180.987 -44.4009 -96.7723 33.2775 -86.3744 -31.0842 89.6223 TIMING: 390600 CPU: 1182.54, 0.00293241/step Wall: 1182.54, 0.00293241/step, 0.0891127 hours remaining, 205.312500 MB of memory in use. ENERGY: 390600 719.8687 2033.7301 2009.0414 102.1279 -206113.1565 17719.6364 123.1666 0.0000 34423.0374 -148982.5481 300.6249 -183405.5855 -148884.9499 299.7312 -242.0749 -208.1537 557822.1061 19.6063 19.6458 PRESSURE: 390640 165.816 69.4322 -116.698 64.0476 46.9353 329.325 -43.4405 212.573 -135.536 GPRESSURE: 390640 202.279 76.5066 -96.1498 53.7307 85.1882 316.27 -48.9557 174.279 -129.711 PRESSAVG: 390640 -42.5542 59.7328 -141.37 18.7522 -103.018 79.0309 -67.9964 9.00114 46.3923 GPRESSAVG: 390640 -41.8787 63.4342 -136.398 12.6854 -104.935 66.5646 -66.8008 12.802 47.5634 TIMING: 390640 CPU: 1182.66, 0.00294188/step Wall: 1182.66, 0.00294188/step, 0.0893678 hours remaining, 205.312500 MB of memory in use. ENERGY: 390640 733.0810 2077.5147 2008.8762 117.4806 -206418.4044 17992.1124 120.5962 0.0000 34333.0016 -149035.7416 299.8386 -183368.7432 -148945.7022 300.4503 25.7383 52.5853 556329.0662 -33.0599 -33.0834 PRESSURE: 390680 344.005 -191.082 52.8492 -133.063 100.788 85.4276 56.3952 -19.2745 98.0858 GPRESSURE: 390680 366.622 -252.543 107.224 -1.26146 121.268 32.4842 -13.9697 1.42212 150.458 PRESSAVG: 390680 124.193 -92.4074 -91.1696 -61.3474 -59.6231 165.393 -33.0859 51.9653 15.1199 GPRESSAVG: 390680 121.835 -93.0175 -87.1049 -55.7301 -58.1115 172.859 -37.5527 54.8019 16.9299 TIMING: 390680 CPU: 1182.78, 0.00293186/step Wall: 1182.78, 0.00293186/step, 0.0890307 hours remaining, 205.312500 MB of memory in use. ENERGY: 390680 707.7660 2115.7193 1964.6073 114.1621 -206306.5892 18017.7695 114.3346 0.0000 34166.3510 -149105.8794 298.3832 -183272.2304 -149012.0039 299.1961 180.9595 212.7825 555347.1565 26.5632 26.8845 PRESSURE: 390720 -402.396 -91.0124 34.1905 25.0857 -344.61 23.1894 -30.1689 -43.4428 -246.059 GPRESSURE: 390720 -395.204 -144.258 34.4398 7.83609 -293.716 -1.04089 15.1355 43.3578 -215.985 PRESSAVG: 390720 113.69 -195.434 -8.04622 -109.011 -45.1895 31.9082 -59.3889 -51.7704 -71.3013 GPRESSAVG: 390720 112.626 -194.967 -10.8259 -112.137 -47.0832 34.4875 -57.4883 -48.9616 -68.4732 TIMING: 390720 CPU: 1182.9, 0.0029582/step Wall: 1182.9, 0.0029582/step, 0.0897979 hours remaining, 205.312500 MB of memory in use. ENERGY: 390720 732.6502 2080.6005 1954.8758 124.9008 -205596.8048 17324.1819 117.9832 0.0000 34124.5699 -149137.0425 298.0184 -183261.6124 -149047.5266 297.9209 -331.0215 -301.6349 557920.1633 -0.9337 -0.9769 PRESSURE: 390760 -217.077 -33.3997 228.971 68.3121 571.673 184.802 226.083 27.6273 -188.199 GPRESSURE: 390760 -195.761 5.91461 261.508 45.7262 597.664 18.7589 242.457 12.5145 -132.441 PRESSAVG: 390760 -161.285 -72.715 79.426 37.3501 194.745 46.2665 54.9189 -66.9151 -11.2494 GPRESSAVG: 390760 -158.148 -67.8146 87.5399 33.0393 197.959 33.1827 53.0292 -63.9563 -17.3635 TIMING: 390760 CPU: 1183.01, 0.00292307/step Wall: 1183.01, 0.00292307/step, 0.0886988 hours remaining, 205.312500 MB of memory in use. ENERGY: 390760 758.3762 2076.8593 1959.6798 123.0193 -206083.2629 17836.1135 116.8942 0.0000 33930.7958 -149281.5248 296.3261 -183212.3206 -149191.3454 298.1166 55.4655 89.8206 557331.6037 7.4035 7.4825 PRESSURE: 390800 -125.064 121.31 102.325 150.304 -8.6265 61.903 111.692 -81.6869 202.243 GPRESSURE: 390800 -52.3912 98.0945 100.353 119.35 10.1707 115.993 75.5086 -36.5903 205.111 PRESSAVG: 390800 -100.793 23.339 76.613 94.7039 -5.27283 -2.74466 82.7992 -155.93 -56.6397 GPRESSAVG: 390800 -102.226 22.8015 77.1297 95.8465 -6.9691 12.8022 79.9616 -160.035 -55.1524 TIMING: 390800 CPU: 1183.13, 0.00292404/step Wall: 1183.13, 0.00292404/step, 0.0886959 hours remaining, 205.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390800 716.7969 2083.4835 1962.7183 100.2218 -206076.1211 17749.4239 113.8731 0.0000 34056.4497 -149293.1540 297.4234 -183349.6036 -149208.4266 297.2362 22.8510 54.2967 558561.3510 -54.2353 -54.7825 PRESSURE: 390840 68.5968 -53.9064 -116.207 -120.314 103.476 -233.875 -2.9035 -295.533 -7.9173 GPRESSURE: 390840 87.8105 -73.0896 -96.6248 -69.6162 170.272 -305.659 -11.5385 -224.408 3.85226 PRESSAVG: 390840 -43.6618 1.09971 -6.6067 -28.7516 -64.3472 -3.75135 46.528 -113.854 128.568 GPRESSAVG: 390840 -44.6269 -0.649922 -13.0124 -22.6808 -59.3038 -5.90391 47.3982 -120.61 125.187 TIMING: 390840 CPU: 1183.25, 0.00297598/step Wall: 1183.25, 0.00297598/step, 0.0902384 hours remaining, 205.312500 MB of memory in use. ENERGY: 390840 699.1890 2107.5274 1974.7250 107.9812 -206473.8582 18062.8738 120.4431 0.0000 34070.5248 -149330.5938 297.5464 -183401.1186 -149235.4528 297.6245 54.7186 87.3117 558016.7851 6.8530 7.0854 PRESSURE: 390880 191.5 -132.497 -102.56 -181.694 50.531 -158.019 61.5723 -123.841 -168.607 GPRESSURE: 390880 221.757 -105.095 -110.711 -199.811 7.02211 -6.73388 56.001 -180.971 -87.0002 PRESSAVG: 390880 55.6587 -2.46252 -87.2841 -63.6513 67.2442 -104.681 64.0086 -111.194 10.9972 GPRESSAVG: 390880 56.891 -9.11251 -94.9316 -66.1722 62.9749 -108.598 62.9302 -109.653 12.7007 TIMING: 390880 CPU: 1183.37, 0.00298981/step Wall: 1183.37, 0.00298981/step, 0.0906244 hours remaining, 205.312500 MB of memory in use. ENERGY: 390880 760.8683 2125.5595 1978.7341 114.9830 -206623.7134 18048.4447 115.8462 0.0000 34236.0568 -149243.2209 298.9920 -183479.2776 -149154.7856 299.3657 24.4747 47.2596 558020.1903 44.6334 44.1889 PRESSURE: 390920 -104.076 -193.189 -94.164 -199.508 60.7101 61.6954 53.3564 204.268 86.0658 GPRESSURE: 390920 -83.067 -194.546 -193.563 -177.33 92.664 79.0655 89.8085 204.693 134.512 PRESSAVG: 390920 12.4583 -57.5029 -59.9704 -97.9356 -81.5872 -164.524 85.8273 -75.6666 12.4219 GPRESSAVG: 390920 14.1291 -59.9864 -60.1761 -93.5656 -77.572 -163.618 87.9747 -63.4079 6.7945 TIMING: 390920 CPU: 1183.49, 0.00294666/step Wall: 1183.49, 0.00294666/step, 0.0892839 hours remaining, 205.312500 MB of memory in use. ENERGY: 390920 733.9402 2150.4430 1961.4045 113.0081 -206597.1250 17963.0295 115.3507 0.0000 34192.1921 -149367.7569 298.6089 -183559.9490 -149269.2078 298.6711 14.2334 48.0365 557431.1587 -18.9023 -18.8828 PRESSURE: 390960 -35.9016 -139.672 -231.069 -104.359 -22.2797 -151.121 -148.422 9.05392 39.9458 GPRESSURE: 390960 -20.5683 -131.39 -243.28 -86.0559 -13.1598 -96.7555 -143.387 -7.59138 105.79 PRESSAVG: 390960 15.0536 -171.465 -107.474 -159.39 -36.6887 -66.7939 6.32537 93.2778 46.6642 GPRESSAVG: 390960 7.95295 -157.047 -106.246 -163.976 -35.8056 -64.733 8.29087 92.3014 53.488 TIMING: 390960 CPU: 1183.61, 0.00296058/step Wall: 1183.61, 0.00296058/step, 0.0896727 hours remaining, 205.312500 MB of memory in use. ENERGY: 390960 727.2697 2080.0490 1984.9743 117.2219 -206358.5584 17770.8389 114.2015 0.0000 34261.4793 -149302.5239 299.2140 -183564.0032 -149205.5978 298.0081 -6.0785 24.0207 557543.5223 8.3430 8.5451 PRESSURE: 391000 -10.8922 -64.5124 111.821 17.4589 124.734 -131.53 167.555 22.9919 278.174 GPRESSURE: 391000 7.97683 -21.4573 133.666 -52.5334 181.616 -76.686 182.586 6.10481 305.275 PRESSAVG: 391000 10.1182 -110.101 -33.5558 -44.5768 -44.1427 -225.071 36.7899 -64.0666 60.0258 GPRESSAVG: 391000 12.0046 -121.673 -29.6828 -38.2241 -47.5258 -222.852 26.6338 -70.1792 61.7205 TIMING: 391000 CPU: 1183.72, 0.00292811/step Wall: 1183.72, 0.00292811/step, 0.0886568 hours remaining, 205.312500 MB of memory in use. ENERGY: 391000 699.1385 2097.9320 1962.5758 114.6550 -206401.2357 18019.4956 118.1229 0.0000 34063.1438 -149326.1721 297.4819 -183389.3158 -149229.4166 298.0276 130.6718 164.9559 556737.4107 8.6671 8.7331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 391000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 391000 WRITING COORDINATES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 391000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391040 -170.616 -48.7136 -158.689 -10.4485 310.688 -256.41 -132.52 -41.3582 -201.554 GPRESSURE: 391040 -192.87 -97.5049 -137.533 50.4426 365.442 -148.281 -145.512 -119.931 -129.092 PRESSAVG: 391040 -158.831 -92.9395 -19.0773 -29.1147 123.851 -206.114 16.8246 -25.7532 99.0358 GPRESSAVG: 391040 -153.82 -100.921 -15.2753 -18.5434 121.626 -199.612 29.9431 -33.0294 97.6805 TIMING: 391040 CPU: 1183.87, 0.00368251/step Wall: 1183.87, 0.00368251/step, 0.111457 hours remaining, 205.312500 MB of memory in use. ENERGY: 391040 745.2324 2118.3748 1982.8122 106.8048 -206330.4179 17973.6189 119.7566 0.0000 34009.9024 -149273.9156 297.0169 -183283.8181 -149179.4834 297.2036 -20.4942 14.4932 557922.6277 21.3520 21.8288 PRESSURE: 391080 -34.3924 -18.233 30.2614 4.13094 71.2322 -240.936 83.7291 -83.5767 116.939 GPRESSURE: 391080 42.7613 -61.6186 89.3715 91.0422 112.054 -218.694 55.2116 -36.0788 97.779 PRESSAVG: 391080 -98.8017 -59.4462 -102.717 -34.0522 127.21 -161.517 -61.1748 17.5369 -91.9902 GPRESSAVG: 391080 -97.7304 -43.7269 -113.069 -54.385 126.013 -171.226 -57.8611 23.3012 -92.4565 TIMING: 391080 CPU: 1183.99, 0.00291739/step Wall: 1183.99, 0.00291739/step, 0.0882673 hours remaining, 205.312500 MB of memory in use. ENERGY: 391080 735.5755 2139.1429 1980.0896 121.1806 -206088.8245 17818.9637 116.7403 0.0000 33940.9227 -149236.2093 296.4145 -183177.1319 -149138.6607 298.0361 51.2595 84.1980 558618.3519 -21.1940 -21.3912 PRESSURE: 391120 112.766 33.0813 -83.8386 103.253 36.0975 -193.653 -101.401 -97.2534 -103.777 GPRESSURE: 391120 100.856 57.6233 -42.4262 99.513 55.1144 -192.564 -136.098 -153.224 -16.0136 PRESSAVG: 391120 -75.8566 8.34641 -63.2927 50.9577 36.664 -165.619 -41.7674 -24.7095 -13.6354 GPRESSAVG: 391120 -80.5582 -6.29234 -55.8916 49.8609 39.3519 -165.919 -44.2904 -26.7089 -11.6784 TIMING: 391120 CPU: 1184.11, 0.00296875/step Wall: 1184.11, 0.00296875/step, 0.0897881 hours remaining, 205.312500 MB of memory in use. ENERGY: 391120 745.0795 2095.3153 1984.3840 110.6063 -206294.6210 17784.2500 117.1486 0.0000 34209.3673 -149248.4700 298.7589 -183457.8373 -149152.6999 298.1625 15.0290 46.6522 558171.9518 -17.6093 -17.6282 PRESSURE: 391160 59.3876 -61.4565 89.4557 -16.9331 98.3143 -104.14 44.7349 -126.444 39.3366 GPRESSURE: 391160 150.116 -112.959 136.143 96.6026 89.6922 -130.354 -32.2817 -75.1781 64.5021 PRESSAVG: 391160 68.4432 -53.6274 83.3431 5.45095 41.7433 -146.544 43.8371 -106.274 -5.98185 GPRESSAVG: 391160 64.0521 -43.9816 83.7059 15.2606 43.29 -144.129 38.9097 -95.3901 -4.27522 TIMING: 391160 CPU: 1184.23, 0.00300987/step Wall: 1184.23, 0.00300987/step, 0.0909984 hours remaining, 205.312500 MB of memory in use. ENERGY: 391160 753.8314 2085.0198 2009.8510 131.6576 -206444.1338 17930.8075 112.6934 0.0000 34173.7968 -149246.4763 298.4483 -183420.2731 -149146.2423 299.2416 65.6795 101.4368 558270.0594 34.7349 34.3556 PRESSURE: 391200 53.7255 -169.546 -60.8608 -122.839 75.6291 129.648 -88.5228 31.5224 30.2727 GPRESSURE: 391200 72.336 -256.983 -28.6758 -71.8948 95.447 163.558 -0.110256 10.2453 91.654 PRESSAVG: 391200 44.6262 -26.6142 17.3775 23.7068 53.6846 -24.4964 -4.53443 -102.93 7.62285 GPRESSAVG: 391200 45.5192 -36.4585 15.0595 18.404 54.1984 -26.392 -2.69053 -106.934 5.85368 TIMING: 391200 CPU: 1184.34, 0.00289006/step Wall: 1184.34, 0.00289006/step, 0.0873442 hours remaining, 205.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 391200 755.5717 2099.1192 2002.5542 111.2035 -206480.8117 17893.5734 108.8227 0.0000 34284.3415 -149225.6254 299.4137 -183509.9670 -149132.4625 298.9664 53.2091 86.4790 558358.9192 35.3112 35.1904 PRESSURE: 391240 26.1473 -85.745 53.1508 -36.2353 -17.2507 172.96 28.8542 79.5214 -257.768 GPRESSURE: 391240 42.5823 -24.9364 81.983 -44.9798 40.2541 167.45 -56.6198 135.954 -222.874 PRESSAVG: 391240 24.9116 -67.6474 53.7507 -31.5784 106.918 117.33 7.87709 33.7196 -135.152 GPRESSAVG: 391240 22.1803 -64.8382 57.6928 -29.0871 106.685 121.841 5.70803 37.9001 -132.415 TIMING: 391240 CPU: 1184.46, 0.00288105/step Wall: 1184.46, 0.00288105/step, 0.0870398 hours remaining, 205.312500 MB of memory in use. ENERGY: 391240 699.0132 2081.9993 2008.2882 104.9834 -206164.0895 17748.4615 118.7750 0.0000 34092.8616 -149309.7073 297.7414 -183402.5689 -149210.3185 298.3604 -82.9572 -46.6792 558484.2813 -1.1074 -1.1833 PRESSURE: 391280 221.775 79.8223 -213.21 131.456 38.8321 114.66 -157.877 82.1347 -123.316 GPRESSURE: 391280 244.78 77.9472 -221.018 159.827 114.54 86.6384 -95.5893 82.435 -125.63 PRESSAVG: 391280 78.654 49.4322 -120.182 103.159 96.9912 61.5765 -84.9798 -12.4778 -212.631 GPRESSAVG: 391280 83.924 57.995 -125.427 102.405 93.4762 65.5592 -85.4511 -25.7604 -214.456 TIMING: 391280 CPU: 1184.57, 0.00290673/step Wall: 1184.57, 0.00290673/step, 0.0877832 hours remaining, 205.312500 MB of memory in use. ENERGY: 391280 737.7113 2107.1687 2011.6025 115.0641 -206390.5801 17898.7169 115.8895 0.0000 34164.7980 -149239.6292 298.3697 -183404.4272 -149146.1170 297.8986 45.7638 77.8964 556715.7942 -12.3286 -12.3520 PRESSURE: 391320 -163.355 162.189 69.0426 168.572 124.331 150.983 37.7316 213.066 -294.337 GPRESSURE: 391320 -124.725 97.1832 48.8639 197.744 178.352 59.402 3.99429 248.054 -285.412 PRESSAVG: 391320 134.844 120.911 -104.179 162.023 63.5836 118.372 -90.0413 135.342 -105.599 GPRESSAVG: 391320 135.296 118.682 -99.1683 159.306 68.5854 103.14 -92.9399 146.018 -110.844 TIMING: 391320 CPU: 1184.69, 0.00294024/step Wall: 1184.69, 0.00294024/step, 0.0887626 hours remaining, 205.312500 MB of memory in use. ENERGY: 391320 759.4228 2075.0673 1984.5906 125.1902 -206255.9095 17755.5030 115.6724 0.0000 34214.7423 -149225.7210 298.8059 -183440.4633 -149129.6229 298.2905 -111.1205 -77.2617 556483.6173 30.9426 31.0127 PRESSURE: 391360 -449.975 1.86588 62.1412 9.01365 -73.3763 23.0318 -45.7877 126.668 73.0555 GPRESSURE: 391360 -408.91 2.64217 162.647 -48.0975 -35.2776 111.988 -45.0389 109.85 108.143 PRESSAVG: 391360 -206.509 57.4401 61.4715 57.387 237.162 103.215 -20.7512 191.173 37.9664 GPRESSAVG: 391360 -199.991 59.9054 55.1311 55.2439 228.934 118.492 -23.4121 181.885 40.0918 TIMING: 391360 CPU: 1184.81, 0.00299284/step Wall: 1184.81, 0.00299284/step, 0.0903173 hours remaining, 205.312500 MB of memory in use. ENERGY: 391360 752.7365 2038.3595 1994.0559 116.1612 -206201.0421 17722.1699 118.5955 0.0000 34212.8555 -149246.1081 298.7894 -183458.9636 -149151.1257 298.8049 -150.0984 -112.0147 557288.7975 22.8732 23.0116 PRESSURE: 391400 -95.7032 8.04011 82.822 30.3421 278.959 -23.101 -39.9725 15.4855 80.7005 GPRESSURE: 391400 -53.6706 56.6274 51.7911 -0.0741958 254.04 -23.476 9.84799 107.838 171.747 PRESSAVG: 391400 -140.337 -32.4565 75.0973 -9.32271 116.929 -24.3613 -50.3534 46.1373 120.202 GPRESSAVG: 391400 -144.128 -32.5276 75.7054 -9.01517 115.575 -29.1738 -35.9025 54.6813 123.72 TIMING: 391400 CPU: 1184.93, 0.00291784/step Wall: 1184.93, 0.00291785/step, 0.0880217 hours remaining, 205.312500 MB of memory in use. ENERGY: 391400 737.9690 2080.4198 1989.7284 109.8921 -206525.8724 17870.8211 116.2369 0.0000 34405.4047 -149215.4005 300.4710 -183620.8052 -149110.0116 299.9358 87.9853 124.0389 556722.5398 32.2646 31.7224 PRESSURE: 391440 -140.024 60.2302 -17.2818 79.0151 -177.879 -74.2632 -81.0827 -49.2153 76.6282 GPRESSURE: 391440 -115.652 102.374 39.8193 57.6908 -135.095 -109.389 -98.3348 1.04423 117.342 PRESSAVG: 391440 -110.772 23.5358 117.907 43.0815 18.8032 -21.4626 28.8242 2.10196 200.181 GPRESSAVG: 391440 -108.679 17.7189 123.834 51.4274 17.5831 -31.6401 21.156 4.78408 199.274 TIMING: 391440 CPU: 1185.04, 0.00294022/step Wall: 1185.04, 0.00294022/step, 0.0886639 hours remaining, 205.312500 MB of memory in use. ENERGY: 391440 718.1772 2070.0709 1990.1977 115.4535 -205984.2890 17565.5232 123.4333 0.0000 34196.6279 -149204.8054 298.6477 -183401.4333 -149110.9765 298.6206 -80.4249 -44.4685 557133.9008 36.0708 36.0594 PRESSURE: 391480 99.1333 55.972 64.1492 101.324 -160.705 27.4641 -26.6234 57.5496 -99.8645 GPRESSURE: 391480 167.042 -19.4724 103.051 195.884 -151.796 4.0878 -48.2678 16.0485 -82.5878 PRESSAVG: 391480 102.108 130.655 51.4345 171.106 -109.271 -92.4828 -17.5054 -37.7926 -42.3444 GPRESSAVG: 391480 95.2014 137.455 45.7039 165.787 -99.1816 -79.1902 -13.5669 -51.0986 -45.7294 TIMING: 391480 CPU: 1185.16, 0.00296038/step Wall: 1185.16, 0.00296038/step, 0.089239 hours remaining, 205.312500 MB of memory in use. ENERGY: 391480 741.9378 2129.7679 1982.4878 114.4618 -206246.4569 17857.2159 120.3567 0.0000 34051.4566 -149248.7723 297.3798 -183300.2289 -149147.0436 297.5943 -53.8121 -22.4473 556920.5192 -16.5024 -16.5699 PRESSURE: 391520 128.24 38.3422 321.097 84.4523 44.2816 -194.455 99.4351 -214.023 178.382 GPRESSURE: 391520 65.2535 77.5863 366.431 139.283 141.93 -99.7546 159.215 -195.853 236.63 PRESSAVG: 391520 -14.5578 29.893 161.821 69.6093 -37.8256 50.6254 0.366925 46.5361 88.5764 GPRESSAVG: 391520 -16.1056 29.1999 164.309 70.322 -37.1199 40.9246 -7.25493 57.2159 90.1497 TIMING: 391520 CPU: 1185.28, 0.00296378/step Wall: 1185.28, 0.00296378/step, 0.0893086 hours remaining, 205.312500 MB of memory in use. ENERGY: 391520 726.9953 2043.3958 1953.9711 119.0188 -206205.5533 17840.7943 110.6298 0.0000 34161.4397 -149249.3085 298.3403 -183410.7482 -149143.1877 297.3414 116.9678 147.9376 555905.3432 12.0643 12.3081 PRESSURE: 391560 107.139 14.8207 225.398 58.6592 127.253 79.3836 -38.9733 86.7692 -27.0312 GPRESSURE: 391560 180.322 76.5246 263.42 26.1391 82.6324 51.8835 -161.089 60.2629 35.2126 PRESSAVG: 391560 85.0604 -34.3185 348.3 14.2965 63.3827 -53.5845 78.6141 -59.3015 -1.26931 GPRESSAVG: 391560 87.3948 -38.5369 348.684 9.48704 56.7133 -50.4354 77.2592 -63.7725 3.97634 TIMING: 391560 CPU: 1185.4, 0.00291782/step Wall: 1185.4, 0.00291782/step, 0.0878911 hours remaining, 205.312500 MB of memory in use. ENERGY: 391560 743.1061 2041.4743 1962.0880 117.1469 -206322.1287 17861.1011 100.7471 0.0000 34213.4047 -149283.0606 298.7942 -183496.4652 -149176.1019 297.7429 69.1203 99.3890 556153.7740 49.0579 49.3615 PRESSURE: 391600 -27.4029 -57.4758 155.026 -86.6498 -257.975 -25.6196 -63.365 18.7233 -678.049 GPRESSURE: 391600 15.4454 -43.8288 152.238 -58.7676 -255.555 11.5774 -32.1258 54.7979 -647.6 PRESSAVG: 391600 -54.8809 -77.1358 201.207 -76.9525 64.2303 4.86119 -29.0517 34.3904 -68.756 GPRESSAVG: 391600 -49.4999 -80.5692 202.32 -69.0117 62.3371 9.08126 -20.4206 34.2335 -73.724 TIMING: 391600 CPU: 1185.51, 0.00291544/step Wall: 1185.51, 0.00291544/step, 0.0877873 hours remaining, 205.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 391600 762.2046 2068.4527 1955.2257 111.5545 -205861.2696 17537.6826 117.5716 0.0000 34017.1568 -149291.4210 297.0803 -183308.5777 -149187.9029 297.9133 -321.1424 -295.9031 557684.1174 -19.8022 -20.2956 PRESSURE: 391640 -215.836 -106.435 338.937 -132.838 30.6625 150.198 179.607 206.926 -159.411 GPRESSURE: 391640 -169.219 -20.1713 376.846 -145.025 40.7848 189.354 212.757 187.816 -104.355 PRESSAVG: 391640 -21.79 0.792591 220.549 -26.0256 81.9932 182.625 17.1033 223.003 -271.927 GPRESSAVG: 391640 -24.8042 1.19058 216.936 -13.6218 85.1735 193.093 11.1386 224.311 -272.515 TIMING: 391640 CPU: 1185.63, 0.00293987/step Wall: 1185.63, 0.00293987/step, 0.0884902 hours remaining, 205.312500 MB of memory in use. ENERGY: 391640 730.6890 2084.2567 1996.0902 100.8421 -206295.7957 17808.1065 120.6302 0.0000 34095.7275 -149359.4534 297.7665 -183455.1809 -149269.2054 297.8379 -114.8616 -77.5966 557698.7305 -70.5745 -70.7152 PRESSURE: 391680 -162.775 -150.48 17.9087 -169.481 56.6457 -109.383 33.6755 -19.3663 58.7896 GPRESSURE: 391680 -43.9346 -104.073 -28.2026 -130.756 75.7472 -142.587 -33.1586 62.4506 2.73006 PRESSAVG: 391680 -45.9348 -56.5941 92.2383 -81.8014 97.1817 44.9559 30.9222 121.992 -64.5105 GPRESSAVG: 391680 -45.566 -49.6466 89.5478 -88.5978 94.7307 31.8953 34.8084 121.102 -63.2342 TIMING: 391680 CPU: 1185.75, 0.00291563/step Wall: 1185.75, 0.00291563/step, 0.087728 hours remaining, 205.312500 MB of memory in use. ENERGY: 391680 710.8565 2081.0207 1967.5998 115.6046 -206522.6733 18013.9649 121.8975 0.0000 34122.0210 -149389.7083 297.9961 -183511.7293 -149297.0548 298.2991 -15.7800 11.5142 557231.9205 -4.4212 -4.6898 PRESSURE: 391720 -99.0158 52.3639 -133.782 65.6808 4.14244 -6.01335 -56.8944 101.595 -170.321 GPRESSURE: 391720 -52.869 70.5329 -53.4314 -29.8096 18.5099 -35.2594 -126.964 81.6117 -130.023 PRESSAVG: 391720 118.347 -14.9115 -51.6418 -25.0987 -79.1874 -60.8989 -5.5917 53.8569 -37.3515 GPRESSAVG: 391720 114.519 -9.59829 -42.6814 -37.6923 -70.2562 -45.8758 -11.1805 51.3721 -42.1908 TIMING: 391720 CPU: 1185.86, 0.00290385/step Wall: 1185.86, 0.00290385/step, 0.0873414 hours remaining, 205.312500 MB of memory in use. ENERGY: 391720 759.6194 2079.3560 1973.0515 105.1643 -206311.9677 17932.7143 124.0116 0.0000 34005.7779 -149332.2727 296.9809 -183338.0506 -149237.1388 298.0248 -88.3981 -54.7942 557256.2273 0.6026 0.6906 PRESSURE: 391760 -81.4393 87.0014 87.3538 195.164 -20.8259 96.1315 160.976 78.3109 92.5746 GPRESSURE: 391760 -30.6216 68.7011 35.2015 138.903 -42.0643 109.396 247.951 145.596 174.501 PRESSAVG: 391760 -14.9509 -26.4875 -82.4466 35.8993 -3.19732 79.3047 -4.7644 117.219 97.9054 GPRESSAVG: 391760 -13.7584 -33.173 -94.8709 35.4067 -8.93686 79.9372 -0.501143 109.966 102.432 TIMING: 391760 CPU: 1185.98, 0.00288806/step Wall: 1185.98, 0.00288806/step, 0.0868342 hours remaining, 205.312500 MB of memory in use. ENERGY: 391760 730.4145 2062.6642 1979.3174 119.6549 -206221.8426 17847.0890 117.8549 0.0000 34119.3055 -149245.5422 297.9724 -183364.8476 -149160.6428 299.0198 -3.2302 33.9383 556760.0042 26.5857 26.5788 PRESSURE: 391800 -111.703 15.3071 75.339 89.6616 -323.569 27.5559 102.333 18.0548 -308.797 GPRESSURE: 391800 -116.758 -23.2207 48.6003 14.3136 -292.148 16.2555 160.499 18.1816 -236.88 PRESSAVG: 391800 46.1206 -31.8559 -12.9333 62.7051 -173.11 75.0772 36.7495 63.0757 -28.3447 GPRESSAVG: 391800 47.3065 -32.286 -5.97956 71.3359 -173.659 62.1281 39.8089 72.4668 -30.6551 TIMING: 391800 CPU: 1186.1, 0.00288514/step Wall: 1186.1, 0.00288514/step, 0.0867145 hours remaining, 205.312500 MB of memory in use. ENERGY: 391800 761.0368 2049.6221 1981.4638 103.9085 -205997.2068 17566.5385 117.0693 0.0000 34167.4471 -149250.1206 298.3928 -183417.5678 -149153.1957 298.0586 -248.0229 -215.2619 557403.1025 -51.7781 -52.3359 PRESSURE: 391840 -107.399 115.39 89.5342 155.471 82.4948 -65.5957 63.8084 -82.6158 -172.371 GPRESSURE: 391840 -92.4759 83.2116 159.37 91.8723 102.096 0.795899 24.9615 -72.7058 -107.262 PRESSAVG: 391840 -31.8563 5.13748 46.8402 55.8978 -10.8253 -99.2052 48.389 -102.476 12.8863 GPRESSAVG: 391840 -34.1513 9.91643 50.4771 39.8417 -14.0451 -102.699 47.8564 -104.799 17.877 TIMING: 391840 CPU: 1186.21, 0.00292383/step Wall: 1186.21, 0.00292382/step, 0.0878447 hours remaining, 205.312500 MB of memory in use. ENERGY: 391840 704.0631 2134.2036 1977.3489 115.0021 -206266.1755 17812.0830 118.9602 0.0000 34117.1790 -149287.3357 297.9538 -183404.5147 -149203.5050 298.3070 -65.7581 -32.5473 557831.8409 -9.9318 -10.1065 PRESSURE: 391880 -85.9083 -48.8088 192.593 -51.1653 32.0395 -94.0259 143.435 -60.932 -345.744 GPRESSURE: 391880 -64.6697 -63.7281 142.87 -105.306 62.9817 -74.333 22.7086 20.6984 -312.086 PRESSAVG: 391880 -74.4327 3.15172 131.443 23.4576 51.5495 18.9474 89.3033 19.9291 -31.7368 GPRESSAVG: 391880 -76.4781 -1.49047 129.257 40.8781 57.5185 22.0858 87.4256 28.3728 -35.6112 TIMING: 391880 CPU: 1186.33, 0.00292878/step Wall: 1186.33, 0.00292878/step, 0.087961 hours remaining, 205.429688 MB of memory in use. ENERGY: 391880 703.9891 2104.2109 1995.6136 122.2052 -206513.4295 17856.0193 113.3279 0.0000 34211.1479 -149406.9156 298.7745 -183618.0635 -149311.2367 298.7741 -133.2044 -104.5914 557330.7454 -18.2066 -18.1903 PRESSURE: 391920 188.212 5.47278 -30.6043 -31.6001 -20.7183 120.885 -119.287 118.88 -324.102 GPRESSURE: 391920 243.28 36.7055 35.7462 19.139 27.3137 106.144 -155.86 215.548 -323.242 PRESSAVG: 391920 121.227 -13.2544 94.0279 -35.1436 -7.04028 41.0954 34.6957 67.9972 -233.519 GPRESSAVG: 391920 125.999 -17.7139 95.9829 -38.7442 -7.735 42.2699 39.5626 53.5517 -237.34 TIMING: 391920 CPU: 1186.45, 0.00301888/step Wall: 1186.45, 0.00301888/step, 0.0906334 hours remaining, 205.429688 MB of memory in use. ENERGY: 391920 679.7537 2098.6237 2013.9342 112.6829 -206621.4150 17958.0618 108.5296 0.0000 34158.2179 -149491.6112 298.3122 -183649.8291 -149393.8526 297.8279 -52.2029 -17.5493 557097.8044 -39.7775 -39.6923 PRESSURE: 391960 -102.441 45.92 -150.721 24.7213 68.8589 109.466 -265.162 70.8796 -370.741 GPRESSURE: 391960 -86.4225 104.044 -122.487 -55.7682 108.404 165.464 -194.371 5.43824 -320.232 PRESSAVG: 391960 -11.8824 40.8509 23.3042 8.14521 130.221 24.4296 -78.2882 -5.35638 -97.8469 GPRESSAVG: 391960 -4.35079 52.0751 27.1957 -2.76804 126.794 24.0958 -89.2161 -3.0808 -101.929 TIMING: 391960 CPU: 1186.57, 0.00296482/step Wall: 1186.57, 0.00296482/step, 0.0889776 hours remaining, 205.429688 MB of memory in use. ENERGY: 391960 685.4028 2086.2820 1960.6173 101.0443 -206411.5425 17854.5738 115.4505 0.0000 34135.2166 -149472.9554 298.1113 -183608.1720 -149368.8414 298.0194 -134.7745 -99.4167 557794.3174 6.8306 6.8380 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 392000 WRITING COORDINATES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART COORDINATES PRESSURE: 392000 -174.228 -79.8095 -93.9787 -56.3909 -182.288 134.107 -229.554 54.7698 59.5209 GPRESSURE: 392000 -149.736 -6.13041 -43.9046 -57.0764 -83.4924 61.3122 -262.911 83.9197 36.0151 PRESSAVG: 392000 -36.5766 87.231 -36.4808 83.1615 -7.50753 47.6389 -177.749 -7.97131 -106.886 GPRESSAVG: 392000 -48.7269 78.0252 -40.2904 87.3328 -3.02155 47.9903 -176.846 -9.97576 -100.093 TIMING: 392000 CPU: 1186.8, 0.00578794/step Wall: 1186.8, 0.00578793/step, 0.173638 hours remaining, 205.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 392000 735.1699 2076.5357 1932.3664 111.5672 -206279.3035 17793.4391 114.5929 0.0000 34083.2972 -149432.3350 297.6579 -183515.6323 -149330.9646 297.7552 -98.9984 -65.7376 556811.7334 -50.3233 -50.6137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 392000 WRITING VELOCITIES TO RESTART FILE AT STEP 392000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 392040 27.6216 -46.9899 79.1842 10.2512 -39.7682 155.261 -34.5547 39.6356 100.245 GPRESSURE: 392040 57.6347 -11.5873 39.6435 5.73613 2.96612 47.9258 -2.37419 43.8972 109.661 PRESSAVG: 392040 -88.6433 -36.1342 130.254 21.6516 19.8343 174.507 11.5972 66.9673 72.9602 GPRESSAVG: 392040 -90.2367 -31.3153 127.142 28.1567 16.2438 169.216 13.2389 79.7543 76.9713 TIMING: 392040 CPU: 1187.07, 0.00666986/step Wall: 1187.07, 0.00666986/step, 0.200022 hours remaining, 205.429688 MB of memory in use. ENERGY: 392040 735.0579 2094.2522 1958.2031 121.3681 -206668.4644 18070.7485 116.7267 0.0000 34220.7314 -149351.3765 298.8582 -183572.1079 -149254.8911 298.0020 29.3662 56.7539 557322.6882 1.3837 0.9928 PRESSURE: 392080 101.101 -59.9172 105.297 -28.4523 -115.344 76.0758 77.2668 -1.16446 -71.1531 GPRESSURE: 392080 145.145 10.6678 94.8941 -32.0594 -73.3567 38.8583 61.5354 -51.0893 -60.2318 PRESSAVG: 392080 50.7145 -5.35056 -20.5336 30.6851 1.743 3.4858 -88.4517 -84.9445 -48.3561 GPRESSAVG: 392080 60.8868 -7.96522 -24.45 25.6619 -5.26732 4.30966 -82.5647 -90.0315 -53.6724 TIMING: 392080 CPU: 1187.19, 0.0029337/step Wall: 1187.19, 0.0029337/step, 0.0879458 hours remaining, 205.429688 MB of memory in use. ENERGY: 392080 733.1521 2126.5504 1977.0411 114.1709 -206462.2969 17929.1761 110.6901 0.0000 34190.9400 -149280.5761 298.5980 -183471.5161 -149189.6394 298.0399 -28.4653 3.8523 557797.6166 1.3671 0.6490 PRESSURE: 392120 275.936 212.251 -56.5909 270.408 -228.939 -86.9542 -83.5126 -186.43 1.93488 GPRESSURE: 392120 223.703 139.432 -36.7395 280.824 -168.872 -49.5139 -115.263 -132.421 78.0443 PRESSAVG: 392120 27.6398 -73.3927 102.812 -19.96 -23.064 27.4234 83.5783 -75.6878 -63.1024 GPRESSAVG: 392120 18.7043 -69.0581 103.247 -27.4996 -17.4238 28.1566 86.6897 -70.8282 -58.623 TIMING: 392120 CPU: 1187.3, 0.00288224/step Wall: 1187.3, 0.00288224/step, 0.086371 hours remaining, 205.429688 MB of memory in use. ENERGY: 392120 718.7056 2101.3681 1970.1160 118.1446 -206533.2192 18035.6458 119.2078 0.0000 34096.2154 -149373.8160 297.7707 -183470.0314 -149284.4474 298.3850 16.3106 44.2919 557008.6720 -19.5089 -19.1142 PRESSURE: 392160 280.205 -88.1893 18.3886 -14.1292 149.689 -166.533 -11.4402 -69.1283 413.577 GPRESSURE: 392160 309.671 -117.799 131.963 4.5284 229.1 -154.128 -61.5146 -97.7688 385.63 PRESSAVG: 392160 83.6172 -1.84596 10.1352 55.4552 -177.356 25.3837 -22.3212 22.8695 162.319 GPRESSAVG: 392160 88.5399 -1.71809 23.4087 61.5348 -181.116 26.8593 -31.6965 21.4913 161.013 TIMING: 392160 CPU: 1187.42, 0.00291815/step Wall: 1187.42, 0.00291815/step, 0.0874149 hours remaining, 205.429688 MB of memory in use. ENERGY: 392160 704.2238 2072.9600 2021.6119 103.4541 -207206.9313 18452.4496 125.0032 0.0000 34327.8400 -149399.3886 299.7936 -183727.2287 -149303.0201 298.8781 281.1572 308.1335 556359.4341 22.8603 22.8123 PRESSURE: 392200 -124.668 -135.349 69.4009 -96.6889 -45.2035 -374.446 93.6227 -160.403 121.4 GPRESSURE: 392200 -129.892 -102.164 34.6453 -122.026 -25.1007 -452.234 86.7868 -109.122 205.093 PRESSAVG: 392200 -64.2566 -68.1535 32.4057 -7.44926 -3.60958 -181.986 13.4674 -6.11488 106.096 GPRESSAVG: 392200 -66.7404 -65.6273 29.2226 -8.92425 -4.41128 -175.136 8.96211 -12.6958 108.663 TIMING: 392200 CPU: 1187.53, 0.00289205/step Wall: 1187.53, 0.00289205/step, 0.0866007 hours remaining, 205.429688 MB of memory in use. ENERGY: 392200 711.2900 2092.2130 2001.6667 117.5530 -206760.9765 17961.7493 120.2378 0.0000 34431.6666 -149324.6001 300.7003 -183756.2668 -149227.3190 298.6218 -16.1572 16.7001 557228.2294 12.7432 12.5039 PRESSURE: 392240 -97.6454 12.5918 -78.5399 -27.2587 -23.983 -209.359 20.1024 16.4952 -78.1094 GPRESSURE: 392240 -11.9968 -12.1472 -18.5364 11.8668 7.9333 -286.852 -75.5861 33.2116 -95.2181 PRESSAVG: 392240 3.63969 -78.4261 -43.0005 -76.7018 -37.7094 -187.414 35.1488 44.98 95.0308 GPRESSAVG: 392240 3.3927 -80.6903 -46.0833 -63.0041 -34.3153 -202.996 42.0557 46.8264 94.2008 TIMING: 392240 CPU: 1187.65, 0.00289649/step Wall: 1187.65, 0.00289649/step, 0.0867017 hours remaining, 205.429688 MB of memory in use. ENERGY: 392240 735.7031 1986.9116 1973.5956 118.4186 -206543.0272 17991.9386 112.6809 0.0000 34285.5339 -149338.2450 299.4241 -183623.7790 -149248.9502 299.6916 -66.5793 -33.0939 557966.0615 20.3204 21.0927 PRESSURE: 392280 -79.8614 211.534 -237.105 109.267 -185.742 -36.1275 -76.4428 150.055 -191.67 GPRESSURE: 392280 -97.2194 113.456 -114.773 188.371 -160.875 -84.3684 -130.234 223.753 -111.443 PRESSAVG: 392280 -0.241028 52.5514 -132.94 -18.3494 -63.3315 -136.989 -9.48918 76.4292 -183.289 GPRESSAVG: 392280 -0.466913 46.2853 -130.298 -24.9169 -61.4895 -123.371 -10.1931 73.2989 -184.878 TIMING: 392280 CPU: 1187.77, 0.00291794/step Wall: 1187.77, 0.00291794/step, 0.0873113 hours remaining, 205.429688 MB of memory in use. ENERGY: 392280 739.0493 2027.1210 1971.1683 116.6357 -206476.7822 17863.8123 114.5821 0.0000 34302.2449 -149342.1686 299.5700 -183644.4135 -149239.7180 298.0242 -152.4245 -123.1791 558652.1709 -82.2871 -82.2780 LDB: ============= START OF LOAD BALANCING ============== 1191.17 LDB: ============== END OF LOAD BALANCING =============== 1191.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1191.18 PRESSURE: 392320 -251.559 -36.0807 -24.6257 -139.72 -164.6 24.3551 116.034 88.8573 -228.232 GPRESSURE: 392320 -210.415 -13.4939 -65.35 -96.4008 -177.502 -16.2256 146.896 48.7955 -164.47 PRESSAVG: 392320 46.2974 74.1636 -132.181 -32.4092 -82.7856 -84.6511 14.8159 53.9604 31.0489 GPRESSAVG: 392320 45.8188 72.9764 -132.971 -40.2639 -77.7113 -91.4628 15.1936 58.9378 25.37 TIMING: 392320 CPU: 1187.88, 0.00294778/step Wall: 1187.88, 0.00294778/step, 0.0881715 hours remaining, 205.824219 MB of memory in use. ENERGY: 392320 711.0214 2056.4205 1991.4550 111.9903 -206170.3778 17634.9953 113.5936 0.0000 34284.8259 -149266.0758 299.4179 -183550.9018 -149158.7385 299.4034 -214.7972 -184.1288 558601.8228 -1.8131 -2.1742 PRESSURE: 392360 28.6659 33.9471 -228.523 -19.8825 -121.743 96.0509 -79.9342 87.5806 63.8224 GPRESSURE: 392360 17.8303 70.3836 -227.819 2.5678 -133.079 104.16 -78.9757 25.8687 198.768 PRESSAVG: 392360 -20.2496 -12.4372 -175.855 -99.4203 -60.251 106.567 -22.5045 111.763 -105.573 GPRESSAVG: 392360 -22.9009 -3.4323 -182.305 -101.61 -61.8577 100.32 -12.652 125.224 -100.312 TIMING: 392360 CPU: 1188, 0.00290307/step Wall: 1188, 0.00290306/step, 0.0868016 hours remaining, 205.824219 MB of memory in use. ENERGY: 392360 716.0856 2051.6363 1977.3613 118.3964 -206453.9539 17980.1496 112.9207 0.0000 34153.4548 -149343.9492 298.2706 -183497.4040 -149243.7714 299.3246 -9.7517 27.8398 557726.3245 -62.0247 -61.6902 LDB: ============= START OF LOAD BALANCING ============== 1191.47 LDB: Largest compute 4820 load 0.029073 is 24.7% of average load 0.117814 LDB: Average compute 0.001720 is 1.5% of average load 0.117814 LDB: TIME 1191.47 LOAD: AVG 0.117814 MAX 0.160742 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.824 MB LDB: TIME 1191.47 LOAD: AVG 0.117814 MAX 0.160742 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.824 MB LDB: TIME 1191.47 LOAD: AVG 0.117814 MAX 0.160742 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1191.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1191.48 PRESSURE: 392400 216.107 -106.547 -37.367 -65.7239 13.44 74.8037 20.1898 -43.8622 -50.4751 GPRESSURE: 392400 236.017 1.64777 -20.7324 -101.916 63.113 83.955 57.9838 -50.8448 -9.72985 PRESSAVG: 392400 26.7973 -54.4875 -147.935 -59.3781 47.7565 163.562 -20.1572 107.331 -41.4103 GPRESSAVG: 392400 28.1369 -60.9702 -148.658 -50.9942 38.9438 168.635 -25.3944 95.7794 -35.328 TIMING: 392400 CPU: 1188.12, 0.00312708/step Wall: 1188.12, 0.00312708/step, 0.093465 hours remaining, 207.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 392400 711.8713 2072.5624 1995.7011 118.8285 -206361.8681 17909.6343 110.3659 0.0000 34095.1770 -149347.7276 297.7617 -183442.9046 -149252.0059 298.8374 59.6908 96.4668 557409.8496 11.0478 10.5842 PRESSURE: 392440 -254.649 -91.6843 -57.5777 41.2359 144.642 191.907 -91.5652 46.2451 -473.968 GPRESSURE: 392440 -236.928 -96.229 -110.056 72.0167 204.703 123.747 -40.7377 153.114 -450.388 PRESSAVG: 392440 -12.8923 -71.2012 13.7026 22.4519 64.6151 216.336 16.2517 60.6669 -46.1571 GPRESSAVG: 392440 -12.5797 -78.2717 18.1415 21.8205 70.8472 212.562 14.5635 60.9792 -54.0948 TIMING: 392440 CPU: 1188.24, 0.00289312/step Wall: 1188.24, 0.00289312/step, 0.0864399 hours remaining, 207.617188 MB of memory in use. ENERGY: 392440 740.5101 2096.8381 1973.3716 126.3271 -206229.1629 17642.7707 108.7999 0.0000 34134.8910 -149405.6545 298.1085 -183540.5455 -149308.0619 297.5411 -194.6585 -160.8712 556805.7691 1.8552 1.3909 PRESSURE: 392480 -238.58 -118.291 59.365 68.6519 47.0066 106.534 12.9801 9.55365 -232.553 GPRESSURE: 392480 -152.077 -94.9731 34.125 24.8895 101.261 61.7173 6.29616 -81.976 -267.326 PRESSAVG: 392480 -56.5113 -169.112 -20.8697 -7.78932 200.664 126.049 -77.7407 9.75773 -143.927 GPRESSAVG: 392480 -55.3608 -170.176 -33.4161 -9.78874 199.353 138.882 -71.01 0.867439 -144.081 TIMING: 392480 CPU: 1188.36, 0.00292072/step Wall: 1188.36, 0.00292072/step, 0.0872321 hours remaining, 207.617188 MB of memory in use. ENERGY: 392480 722.7420 2036.8436 1960.5524 113.8528 -206073.8657 17555.3742 107.9368 0.0000 34220.8626 -149355.7012 298.8593 -183576.5637 -149256.8328 298.6053 -141.3756 -106.0475 556154.5467 0.0752 -0.0296 PRESSURE: 392520 -21.9038 27.9935 229.803 170.969 316.291 73.3134 173.495 128.843 -254.396 GPRESSURE: 392520 47.4556 47.235 131.378 181.333 316.674 58.8864 124.58 94.4365 -210.668 PRESSAVG: 392520 32.5849 6.86313 175.496 173.957 222.8 86.6232 119.273 65.4718 -99.7354 GPRESSAVG: 392520 34.7803 17.7281 186.777 173.774 221.115 81.1915 118.115 74.5728 -98.8692 TIMING: 392520 CPU: 1188.47, 0.00290816/step Wall: 1188.47, 0.00290816/step, 0.0868247 hours remaining, 207.617188 MB of memory in use. ENERGY: 392520 702.3436 2089.2560 2001.3187 108.4880 -206650.6593 17925.8954 117.4695 0.0000 34275.1815 -149430.7066 299.3337 -183705.8881 -149339.9043 298.9910 13.3304 51.1540 556140.8542 51.8831 52.3419 PRESSURE: 392560 -247.388 -7.682 165.963 23.7319 -113.074 -8.97817 98.9435 221.982 -74.954 GPRESSURE: 392560 -209.87 -9.33473 178.194 117.743 -73.2578 9.18535 119.587 146.989 -52.2947 PRESSAVG: 392560 -69.134 58.0718 94.8721 159.21 156.618 -4.38371 44.5798 146.119 -67.6306 GPRESSAVG: 392560 -65.7205 53.6404 94.7755 161.88 153.034 2.94315 43.9121 136.358 -67.6618 TIMING: 392560 CPU: 1188.59, 0.00293915/step Wall: 1188.59, 0.00293915/step, 0.0877172 hours remaining, 207.617188 MB of memory in use. ENERGY: 392560 744.4934 2109.9304 1987.5849 104.4211 -206130.0045 17620.1648 112.4492 0.0000 34047.4187 -149403.5420 297.3446 -183450.9607 -149314.0804 298.5086 -145.1387 -111.8075 556569.1348 6.6178 6.5505 PRESSURE: 392600 -371.872 32.004 189.984 -86.6602 -157.582 6.90408 175.949 236.072 -143.014 GPRESSURE: 392600 -372.769 34.2552 108.553 -38.0896 -48.7555 62.0745 158.504 191.428 -145.755 PRESSAVG: 392600 -68.3515 2.26937 196.386 -44.2109 57.8869 -19.6675 146.486 219.378 6.5992 GPRESSAVG: 392600 -80.1789 -2.11928 198.92 -42.1517 65.361 -27.8304 143.052 226.042 11.8717 TIMING: 392600 CPU: 1188.71, 0.00289486/step Wall: 1188.71, 0.00289486/step, 0.0863633 hours remaining, 207.617188 MB of memory in use. ENERGY: 392600 721.4178 2071.4802 1998.5233 105.9885 -206201.5438 17669.6732 115.5296 0.0000 34066.2471 -149452.6840 297.5090 -183518.9311 -149353.3160 298.2137 -224.1561 -189.0932 556919.1970 -1.2884 -0.9820 PRESSURE: 392640 -136.424 322.064 44.8196 142.822 -204.066 -71.4906 7.78024 157.044 -80.2652 GPRESSURE: 392640 -72.521 314.219 103.248 82.5067 -238.492 -123.052 110.3 173.331 -1.93422 PRESSAVG: 392640 -20.0733 187.228 116.076 26.6748 -64.5776 -49.3343 95.3405 185.155 46.9225 GPRESSAVG: 392640 -10.3444 192.747 117.501 15.3669 -71.0604 -50.6355 101.734 183.674 43.2146 TIMING: 392640 CPU: 1188.82, 0.00292569/step Wall: 1188.82, 0.00292569/step, 0.0872505 hours remaining, 207.617188 MB of memory in use. ENERGY: 392640 705.0216 2050.9992 1992.3525 113.3574 -206082.0537 17584.9589 119.1895 0.0000 33980.2584 -149535.9162 296.7580 -183516.1746 -149434.9475 296.7121 -140.2515 -104.3157 557484.0239 -12.5761 -12.7301 PRESSURE: 392680 127.011 50.7401 52.4835 -126.054 42.5523 -120.443 -49.7894 -18.6359 364.852 GPRESSURE: 392680 133.162 -4.49841 57.5106 -106.673 113.316 -84.0247 -107.819 -1.09148 384.618 PRESSAVG: 392680 -16.7196 149.569 51.7393 -30.3562 6.25608 -206.236 -27.6737 -29.9733 -24.0461 GPRESSAVG: 392680 -20.0006 156.473 51.5511 -23.8006 12.728 -210.039 -39.1656 -20.819 -27.7699 TIMING: 392680 CPU: 1188.94, 0.00293511/step Wall: 1188.94, 0.00293511/step, 0.087499 hours remaining, 207.617188 MB of memory in use. ENERGY: 392680 715.6576 2011.5089 1982.7391 123.8101 -206623.0737 18079.1130 122.8429 0.0000 34076.1848 -149511.2174 297.5958 -183587.4022 -149416.3355 297.2678 178.1382 210.3657 556436.2853 -11.5032 -11.6808 PRESSURE: 392720 -55.008 113.325 -9.11878 31.7991 220.709 142.658 -115.59 55.8738 33.2798 GPRESSURE: 392720 -33.3699 108.349 -52.05 16.1481 305.041 88.2151 23.1684 113.076 29.8333 PRESSAVG: 392720 11.562 16.5978 23.5059 -127.276 65.0479 -36.7283 -92.5103 -45.9018 -3.69621 GPRESSAVG: 392720 9.91771 1.57357 15.2093 -118.015 65.902 -39.6556 -83.4675 -51.2133 -3.38906 TIMING: 392720 CPU: 1189.06, 0.0029125/step Wall: 1189.06, 0.0029125/step, 0.0867925 hours remaining, 207.617188 MB of memory in use. ENERGY: 392720 755.6250 1997.1007 1963.5232 116.1099 -206807.3029 18068.1998 126.2217 0.0000 34269.3140 -149511.2085 299.2824 -183780.5225 -149413.2415 298.4811 66.3268 100.5015 556103.3309 24.3045 24.1435 PRESSURE: 392760 -52.0814 -364.25 74.3346 -335.29 -111.436 -93.9334 91.1002 -217.324 -436.797 GPRESSURE: 392760 -4.50793 -326.733 104.376 -415.194 -133.065 -35.9493 46.3205 -210.733 -362.108 PRESSAVG: 392760 -27.9971 -89.6136 -11.8683 -100.874 132.952 21.1587 -53.9837 -82.7458 -135.22 GPRESSAVG: 392760 -24.9444 -86.1458 -19.1602 -105.211 127.076 24.814 -48.449 -87.3246 -132.068 TIMING: 392760 CPU: 1189.17, 0.00290219/step Wall: 1189.17, 0.00290219/step, 0.0864529 hours remaining, 207.617188 MB of memory in use. ENERGY: 392760 731.2893 2102.2030 1972.1218 111.8243 -206388.3615 17731.8718 118.3196 0.0000 34052.2217 -149568.5100 297.3865 -183620.7318 -149477.0358 298.5133 -200.1049 -166.5604 556820.5117 -10.0885 -9.9789 PRESSURE: 392800 462.192 -281.867 -39.054 -206.004 183.697 107.082 9.45748 -0.821352 -134.925 GPRESSURE: 392800 522.787 -240.765 -42.0928 -261.232 239.34 212.883 -16.433 -94.6276 -161.411 PRESSAVG: 392800 171.667 -164.108 -119.325 -109.655 69.3808 -46.6598 -82.5071 -158.301 -244.046 GPRESSAVG: 392800 169.047 -156.966 -110.167 -112.132 71.305 -39.3465 -89.3588 -164.535 -245.061 TIMING: 392800 CPU: 1189.29, 0.00291196/step Wall: 1189.29, 0.00291196/step, 0.0867116 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: 392800 729.4543 2099.6972 1982.8280 117.8408 -207186.8110 18456.4219 113.7662 0.0000 34143.3791 -149543.4235 298.1826 -183686.8026 -149451.0147 297.4635 170.3213 200.2385 555258.9382 -0.9996 -1.5695 PRESSURE: 392840 -314.313 2.08166 -89.2339 83.4388 164.167 47.9965 -24.9188 -70.7972 -204.942 GPRESSURE: 392840 -244.358 32.135 -153.686 179.737 173.627 124.701 -73.4064 -133.415 -185.678 PRESSAVG: 392840 78.268 -44.6191 -88.6507 33.5225 111.44 89.574 -47.298 -31.2892 -334.247 GPRESSAVG: 392840 81.1015 -42.5013 -84.7898 37.1468 111.433 81.2112 -52.5248 -15.0757 -336.232 TIMING: 392840 CPU: 1189.41, 0.00288548/step Wall: 1189.41, 0.00288548/step, 0.085891 hours remaining, 207.617188 MB of memory in use. ENERGY: 392840 699.3953 2084.0976 1970.8027 106.7004 -206604.7534 17838.9280 125.4501 0.0000 34216.8598 -149562.5195 298.8243 -183779.3793 -149473.5836 298.1368 -118.3629 -85.4699 556112.6818 -48.1794 -47.8990 PRESSURE: 392880 248.153 25.8496 -44.1119 117.972 162.775 59.5832 58.6914 57.3956 80.5244 GPRESSURE: 392880 219.866 2.53683 -159.382 99.4418 225.006 104.71 88.8822 -57.2343 136.453 PRESSAVG: 392880 -15.6062 -64.1735 -103.282 30.1431 168.084 6.58995 -7.97002 -43.2323 -9.28168 GPRESSAVG: 392880 -14.3176 -58.5602 -99.0927 23.4309 163.042 -1.36276 -3.47282 -52.2355 -5.631 TIMING: 392880 CPU: 1189.52, 0.00288391/step Wall: 1189.52, 0.00288391/step, 0.0858122 hours remaining, 207.617188 MB of memory in use. ENERGY: 392880 710.3599 2113.9758 1977.3873 110.6338 -206869.6347 18078.7733 121.5498 0.0000 34283.0602 -149473.8946 299.4025 -183756.9548 -149379.7910 298.2039 163.8175 193.7752 554212.9431 47.7319 47.6977 PRESSURE: 392920 -85.5627 135.583 18.1993 163.089 74.7934 -33.333 65.2812 6.72519 -71.1973 GPRESSURE: 392920 -38.6453 170.059 109.137 173.568 72.454 62.308 22.155 -10.4636 -13.6506 PRESSAVG: 392920 74.2851 37.7304 -136.392 103.58 69.4339 58.479 -55.4486 89.8188 -100.676 GPRESSAVG: 392920 70.4235 30.7553 -151.079 107.085 74.136 74.8686 -52.5943 84.4949 -101.512 TIMING: 392920 CPU: 1189.64, 0.00289533/step Wall: 1189.64, 0.00289533/step, 0.0861199 hours remaining, 207.617188 MB of memory in use. ENERGY: 392920 718.2665 2071.2737 1974.4334 116.3341 -206445.5043 17709.1323 117.6110 0.0000 34233.3849 -149505.0684 298.9687 -183738.4534 -149413.3840 298.2714 -27.3222 6.7194 554228.4412 14.3477 14.3493 PRESSURE: 392960 -203.692 177.051 52.8561 168.598 -182.442 -30.2923 60.0451 108.395 -174.45 GPRESSURE: 392960 -145.914 175.046 85.3599 178.068 -132.939 -14.5709 82.798 60.2671 -163.19 PRESSAVG: 392960 21.1027 84.7259 -14.2878 93.9388 110.219 -59.0781 4.31376 15.3547 -87.2942 GPRESSAVG: 392960 25.7973 75.3508 -2.13646 97.3625 109.743 -61.8226 0.589372 18.6212 -90.3694 TIMING: 392960 CPU: 1189.75, 0.00289683/step Wall: 1189.75, 0.00289683/step, 0.0861325 hours remaining, 207.617188 MB of memory in use. ENERGY: 392960 748.7957 2063.1867 1980.0756 119.0775 -206058.2283 17433.1447 113.6156 0.0000 34000.2253 -149600.1073 296.9324 -183600.3326 -149510.1533 298.6434 -186.8615 -147.3478 554483.0874 14.6758 15.0569 PRESSURE: 393000 -175.781 -102.56 8.35989 -160.178 16.4325 13.8247 -35.0011 187.138 -209.277 GPRESSURE: 393000 -166.314 -11.2154 -27.9716 -211.884 45.8991 46.122 -77.8219 172.151 -145.805 PRESSAVG: 393000 69.504 -81.3855 31.0565 -119.545 -24.6294 -48.6877 10.8552 120.6 -81.6363 GPRESSAVG: 393000 64.7953 -61.7202 31.3681 -131.45 -21.7229 -49.7266 9.14258 127.509 -80.3278 TIMING: 393000 CPU: 1189.87, 0.00295064/step Wall: 1189.87, 0.00295064/step, 0.0876996 hours remaining, 207.617188 MB of memory in use. ENERGY: 393000 739.6945 2048.2807 1961.8564 133.4982 -206562.2087 17807.1723 112.8589 0.0000 34246.2473 -149512.6005 299.0810 -183758.8478 -149418.4380 298.8299 -122.8751 -88.7399 555131.9987 -12.2539 -12.4185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 393000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 393000 WRITING COORDINATES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 393000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 393040 -266.575 200.579 47.1619 162.784 -216.032 19.8827 -58.3095 96.3183 -230.232 GPRESSURE: 393040 -227.676 225.684 -1.31226 62.6446 -159.612 -11.3887 -93.2318 29.204 -229.958 PRESSAVG: 393040 -108.736 53.3673 96.0929 -3.36823 58.9665 -69.3054 20.1162 51.1916 56.6227 GPRESSAVG: 393040 -106.197 42.0431 99.5547 3.30791 61.8553 -74.4991 17.5565 46.3573 51.3291 TIMING: 393040 CPU: 1190.01, 0.00342289/step Wall: 1190.01, 0.00342289/step, 0.101698 hours remaining, 207.980469 MB of memory in use. ENERGY: 393040 710.0496 2119.0288 1978.2858 113.5985 -206278.7286 17579.4433 116.5848 0.0000 34123.6522 -149538.0857 298.0103 -183661.7378 -149440.0919 298.7012 -237.6130 -205.7484 555649.1036 2.2844 2.3292 PRESSURE: 393080 -215.364 11.0413 178.312 67.7539 -190.438 -232.929 56.6785 -172.44 -115.407 GPRESSURE: 393080 -168.268 75.9207 172.399 -77.2142 -158.763 -234.698 126.441 -140.015 -86.7967 PRESSAVG: 393080 -24.0705 17.9405 22.1325 29.1455 -6.38531 -59.3714 -74.8098 18.1959 23.7431 GPRESSAVG: 393080 -21.1923 16.6247 11.057 29.08 -14.2154 -54.8249 -67.664 19.451 30.4329 TIMING: 393080 CPU: 1190.12, 0.002916/step Wall: 1190.12, 0.002916/step, 0.0866053 hours remaining, 207.980469 MB of memory in use. ENERGY: 393080 726.1167 2123.5636 1978.1311 103.5478 -206603.0682 17840.4135 114.2832 0.0000 34199.9823 -149517.0298 298.6770 -183717.0121 -149423.0887 297.6238 -173.7364 -137.9424 555430.0236 -2.2376 -1.6583 PRESSURE: 393120 -191.46 144.475 167.991 270.436 -32.8266 -60.7597 23.9597 -62.2974 242.507 GPRESSURE: 393120 -105.316 106.535 165.005 294.362 3.76102 -143.27 9.86512 -15.981 224.271 PRESSAVG: 393120 -1.55538 39.6137 173.576 133.476 -123.427 -28.2907 35.6278 -7.89311 201.899 GPRESSAVG: 393120 -3.60543 47.5919 186.89 123.73 -116.663 -31.1197 34.5762 -8.46952 197.332 TIMING: 393120 CPU: 1190.24, 0.00293661/step Wall: 1190.24, 0.00293661/step, 0.0871848 hours remaining, 207.980469 MB of memory in use. ENERGY: 393120 710.2692 2041.9142 1985.8489 125.5021 -206532.1879 17891.5587 121.1516 0.0000 34142.2323 -149513.7110 298.1726 -183655.9433 -149414.2999 297.2701 6.0734 40.9054 555789.6011 25.6387 25.6877 PRESSURE: 393160 63.8449 -115.168 149.623 -29.1887 -29.1753 -22.9134 2.41504 -33.6693 41.5833 GPRESSURE: 393160 112.233 -93.9967 119.306 -31.9816 1.70974 -93.1149 84.1113 -22.928 73.9571 PRESSAVG: 393160 -93.0403 -35.3609 214.931 79.3053 38.5656 -103.066 57.3215 -91.5184 121.506 GPRESSAVG: 393160 -95.5587 -42.6859 192.728 84.5766 36.1266 -98.2285 63.3696 -87.367 125.624 TIMING: 393160 CPU: 1190.36, 0.00291729/step Wall: 1190.36, 0.00291729/step, 0.0865786 hours remaining, 207.980469 MB of memory in use. ENERGY: 393160 717.4461 2088.2613 1957.6788 110.0376 -206710.5008 17855.8268 102.5602 0.0000 34344.6747 -149534.0153 299.9406 -183878.6900 -149434.2289 299.0016 25.4176 62.6332 556102.6375 22.3439 22.0641 PRESSURE: 393200 -282.171 98.9007 192.921 107.611 46.0265 -168.79 122.627 -212.893 43.9257 GPRESSURE: 393200 -190.68 -25.42 293.057 114.75 35.4193 -159.659 37.9982 -191.892 60.6765 PRESSAVG: 393200 7.29676 -17.5669 147.468 29.5025 108.393 -62.6247 48.8777 -99.9395 -79.2077 GPRESSAVG: 393200 11.079 -22.5841 163.971 34.3731 108.22 -61.1863 36.1735 -105.48 -83.0162 TIMING: 393200 CPU: 1190.47, 0.00289387/step Wall: 1190.47, 0.00289387/step, 0.0858515 hours remaining, 207.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 393200 704.8109 2039.2248 1992.0189 110.4954 -206296.1542 17683.9618 115.5146 0.0000 34152.9607 -149497.1672 298.2663 -183650.1279 -149397.4224 298.3026 -64.0729 -31.5281 556266.4311 12.1608 12.0944 PRESSURE: 393240 -132.333 50.3385 82.587 -9.49502 -299.085 31.0161 113.804 -54.7919 -344.863 GPRESSURE: 393240 -94.0418 63.8753 120.444 10.6044 -214.24 70.2354 16.9854 -69.8656 -366.956 PRESSAVG: 393240 -6.45468 -7.52511 137.952 -38.8041 73.6763 -61.1169 122.77 -122.932 -86.6073 GPRESSAVG: 393240 -11.0799 -6.18639 136.209 -36.1924 74.8921 -65.5906 127.619 -114.018 -83.5857 TIMING: 393240 CPU: 1190.59, 0.00290704/step Wall: 1190.59, 0.00290704/step, 0.08621 hours remaining, 207.980469 MB of memory in use. ENERGY: 393240 729.7117 2041.2977 1952.5948 110.8270 -206458.2586 17774.8420 119.0406 0.0000 34162.2339 -149567.7109 298.3473 -183729.9448 -149467.1203 298.0677 -258.7601 -225.0794 555984.7791 -6.4619 -6.5912 PRESSURE: 393280 263.529 -22.3579 0.28067 -51.1841 166.945 -67.3582 49.7233 -164.302 -438.186 GPRESSURE: 393280 269.438 14.667 -28.1699 -0.700352 215.878 -61.8231 91.0668 -187.044 -389.609 PRESSAVG: 393280 124.337 22.4499 5.72829 -32.8456 -58.0169 -6.9844 55.2352 -106.18 -183.975 GPRESSAVG: 393280 126.235 25.7611 0.21109 -35.4068 -58.233 -8.74538 60.7885 -103.775 -186.908 TIMING: 393280 CPU: 1190.71, 0.00288818/step Wall: 1190.71, 0.00288818/step, 0.0856185 hours remaining, 207.980469 MB of memory in use. ENERGY: 393280 719.8693 2019.8558 2011.6710 124.0039 -206900.1541 18089.1669 113.3070 0.0000 34330.3834 -149491.8968 299.8158 -183822.2802 -149392.3845 298.8448 -2.5705 31.9022 555411.5838 -39.2182 -39.6355 PRESSURE: 393320 -117.253 -161.915 125.347 -116.527 -106.66 -50.7172 115.931 -53.8356 -326.018 GPRESSURE: 393320 -133.547 -95.5488 207.895 -117.888 -12.2466 -56.9437 23.9373 -31.4845 -314.98 PRESSAVG: 393320 -22.2427 -30.8196 46.71 -15.4832 113.883 -53.6516 58.9136 -106.831 -110.47 GPRESSAVG: 393320 -22.4933 -36.6649 59.9033 -20.059 110.898 -52.8482 45.5341 -112.862 -108.623 TIMING: 393320 CPU: 1190.82, 0.00291233/step Wall: 1190.82, 0.00291233/step, 0.0863022 hours remaining, 207.980469 MB of memory in use. ENERGY: 393320 766.6374 2032.0403 1988.4496 120.4955 -206443.4018 17721.6711 121.8027 0.0000 34233.6540 -149458.6511 298.9710 -183692.3051 -149363.1220 298.3114 -183.3103 -153.5914 555212.0572 -6.2765 -6.7392 PRESSURE: 393360 116.511 -146.629 -45.4308 -143.714 -306.598 -41.0459 -45.3858 7.82765 -0.702307 GPRESSURE: 393360 154.258 -122.116 -62.3979 -145.01 -266.566 -38.7192 -61.9568 -62.74 23.2001 PRESSAVG: 393360 66.5234 -112.251 58.1842 -88.4767 -3.6975 -12.6343 40.4629 24.411 -30.8583 GPRESSAVG: 393360 66.5659 -114.239 44.6557 -80.284 -2.75805 -15.2793 49.8654 25.4787 -32.1669 TIMING: 393360 CPU: 1190.94, 0.00294621/step Wall: 1190.94, 0.00294621/step, 0.0872733 hours remaining, 207.980469 MB of memory in use. ENERGY: 393360 728.2823 2029.0504 1985.9349 113.2745 -206023.9919 17583.5185 109.0409 0.0000 34018.7468 -149456.1435 297.0942 -183474.8904 -149357.3043 298.5140 -63.5964 -29.7026 555427.6217 10.6559 10.5470 PRESSURE: 393400 -168.753 -55.1125 -84.443 -37.8046 -37.5885 43.4913 -24.0379 55.7059 -38.1857 GPRESSURE: 393400 -175.144 4.46946 -159.729 -111.91 -15.5396 15.8207 43.5753 39.9642 39.4174 PRESSAVG: 393400 -6.71751 -128.755 -133.964 -112.564 46.6751 -60.4366 -98.444 -22.7864 91.1943 GPRESSAVG: 393400 -10.8044 -115.193 -122.093 -122.926 49.5343 -61.6421 -100.361 -26.341 91.8091 TIMING: 393400 CPU: 1191.06, 0.00293215/step Wall: 1191.06, 0.00293216/step, 0.0868244 hours remaining, 207.980469 MB of memory in use. ENERGY: 393400 754.2238 2062.2832 1992.2790 108.5512 -206153.6183 17584.7541 114.7667 0.0000 34106.9868 -149429.7735 297.8648 -183536.7603 -149334.2824 297.8011 -81.5090 -50.4219 555494.1019 43.7173 43.5130 PRESSURE: 393440 -222.182 -42.2415 -52.3084 -29.5151 -79.7303 117.352 104.881 60.0225 -168.526 GPRESSURE: 393440 -136.801 -33.3278 -153.149 -43.9092 -142.866 67.6577 54.7846 101.332 -92.4909 PRESSAVG: 393440 -209.99 -22.6759 -50.0902 -7.20754 -2.38626 114.832 55.6698 98.5171 77.8147 GPRESSAVG: 393440 -205.229 -22.9868 -58.3323 -8.23787 -3.8513 113.756 50.5066 97.7998 73.0471 TIMING: 393440 CPU: 1191.17, 0.00289681/step Wall: 1191.17, 0.00289681/step, 0.0857456 hours remaining, 207.980469 MB of memory in use. ENERGY: 393440 730.5288 2040.0231 1957.5595 114.6765 -205831.6046 17469.5605 114.7096 0.0000 33921.4916 -149483.0550 296.2448 -183404.5466 -149389.4782 298.3433 -156.8126 -124.0526 556465.9235 -44.8539 -45.3446 PRESSURE: 393480 291.729 100.345 -365.283 118.394 56.4961 88.8095 -206.485 88.1083 110.564 GPRESSURE: 393480 331.683 76.0046 -293.337 117.913 121.157 31.7612 -173.133 105.321 114.871 PRESSAVG: 393480 49.1106 -104.169 -296.693 -92.2176 -62.8369 106.125 -136.623 55.9622 -39.7418 GPRESSAVG: 393480 50.5413 -108.126 -296.079 -79.4136 -63.8902 110.582 -130.374 54.282 -40.3978 TIMING: 393480 CPU: 1191.29, 0.00292561/step Wall: 1191.29, 0.0029256/step, 0.0865654 hours remaining, 207.980469 MB of memory in use. ENERGY: 393480 730.1112 2068.5036 1986.2072 111.0317 -206591.2376 18022.2455 113.8857 0.0000 34044.8536 -149514.3991 297.3222 -183559.2527 -149429.8639 297.2170 152.9296 189.2371 555471.7869 -17.8227 -17.9155 PRESSURE: 393520 18.5654 138.077 -205.059 177.294 -54.7417 63.8343 -37.3325 73.2601 51.9718 GPRESSURE: 393520 78.3263 140.34 -180.911 84.8572 -35.6348 142.537 7.91781 121.129 52.6024 PRESSAVG: 393520 87.5329 54.0499 -219.813 82.5175 -66.4222 42.46 -56.9236 76.9044 -14.8962 GPRESSAVG: 393520 86.3122 56.3407 -223.97 71.3453 -65.6164 37.9052 -52.4504 91.2011 -15.2414 TIMING: 393520 CPU: 1191.41, 0.00294314/step Wall: 1191.41, 0.00294314/step, 0.0870515 hours remaining, 207.980469 MB of memory in use. ENERGY: 393520 760.3746 2052.1294 1987.8117 105.9169 -206534.8418 17894.3155 116.8193 0.0000 34219.8878 -149397.5866 298.8508 -183617.4745 -149303.5507 297.9951 5.2652 31.7646 555664.3623 2.0715 1.8181 PRESSURE: 393560 66.869 11.6778 -210.26 57.9477 -186.827 -136.159 -46.6063 -188.983 -22.1632 GPRESSURE: 393560 93.7973 37.877 -204.782 67.2927 -142.844 -174.055 -209.543 -177.365 5.88396 PRESSAVG: 393560 -60.2985 83.972 -70.8913 134.009 -100.117 -6.3532 91.6688 -50.5653 50.9846 GPRESSAVG: 393560 -66.4796 77.6146 -65.5304 133.614 -101.001 -8.98627 84.0283 -63.3952 58.5911 TIMING: 393560 CPU: 1191.53, 0.00292472/step Wall: 1191.53, 0.00292472/step, 0.0864742 hours remaining, 207.980469 MB of memory in use. ENERGY: 393560 740.5169 2075.1694 1958.5464 105.9207 -206613.9718 17939.8469 121.6613 0.0000 34164.9264 -149507.3839 298.3708 -183672.3102 -149414.0664 298.9216 -47.3737 -14.3875 555824.5361 -36.4768 -36.2964 PRESSURE: 393600 125.822 171.946 123.76 184.579 147.716 -30.3992 224.501 -129.028 25.6477 GPRESSURE: 393600 120.201 184.284 56.7106 271.233 169.501 -7.25739 286.915 -110.986 109.844 PRESSAVG: 393600 6.66163 74.7879 -113.92 100.059 98.1894 -62.4563 36.8566 -142.905 5.87682 GPRESSAVG: 393600 8.83747 69.8398 -108.1 119.127 99.8162 -50.4115 35.1859 -144.31 2.97985 TIMING: 393600 CPU: 1191.64, 0.00295488/step Wall: 1191.64, 0.00295488/step, 0.0873332 hours remaining, 207.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 393600 712.9948 2033.6815 1994.3346 107.9706 -206465.3945 17871.3835 112.6220 0.0000 34160.9831 -149471.4245 298.3364 -183632.4077 -149373.5317 298.0798 99.7286 133.1820 555551.4462 36.9093 37.2112 PRESSURE: 393640 5.28077 -121.886 -98.6039 -97.0965 34.0812 54.9442 -97.9423 19.4102 -423.009 GPRESSURE: 393640 50.2443 -183.943 -105.991 -76.5772 65.5247 142.141 -115.175 -71.8397 -397.529 PRESSAVG: 393640 -27.0818 98.103 -7.19181 115.578 4.35247 28.6722 34.5239 -40.1028 -25.7917 GPRESSAVG: 393640 -23.6888 117.003 -15.8626 96.086 5.46806 28.8357 40.0678 -38.5555 -28.8843 TIMING: 393640 CPU: 1191.76, 0.00291522/step Wall: 1191.76, 0.00291523/step, 0.0861287 hours remaining, 207.980469 MB of memory in use. ENERGY: 393640 721.7085 2093.7289 1950.1060 116.8829 -206364.0966 17718.3940 103.2677 0.0000 34080.1702 -149579.8385 297.6306 -183660.0086 -149479.2630 298.2225 -127.8823 -93.9201 556544.7891 -16.1737 -15.7017 PRESSURE: 393680 -141.119 -11.2581 88.4376 -34.5238 341.25 -68.2161 23.8226 -40.2142 -92.9846 GPRESSURE: 393680 -99.7094 -3.1503 11.4753 -14.6113 376.622 14.7571 37.9557 -3.24526 -64.3531 PRESSAVG: 393680 -57.7067 -65.6941 -14.5089 -68.9353 146.688 -21.0609 -50.3524 -9.4189 -47.6032 GPRESSAVG: 393680 -51.3131 -72.4006 -15.3337 -62.7576 146.367 -16.5475 -57.476 -5.76868 -54.1464 TIMING: 393680 CPU: 1191.88, 0.00292407/step Wall: 1191.88, 0.00292406/step, 0.0863574 hours remaining, 207.980469 MB of memory in use. ENERGY: 393680 709.8781 2046.7004 1975.5648 119.3740 -206543.3734 17917.5800 114.4162 0.0000 34056.1228 -149603.7371 297.4206 -183659.8599 -149510.4446 297.5379 35.7156 70.8530 555692.1136 13.7926 13.6359 PRESSURE: 393720 18.8337 122.351 42.8856 44.61 -35.1378 -176.76 -84.9942 -196.394 -1.52897 GPRESSURE: 393720 50.6862 24.0762 21.7777 100.411 -36.4463 -112.371 -98.4573 -280.239 77.7335 PRESSAVG: 393720 -44.138 32.4611 30.7329 -20.5533 139.818 -100.094 -60.2263 -101.033 -68.6684 GPRESSAVG: 393720 -52.4712 25.672 27.8356 -23.1898 138.869 -109.705 -52.0113 -98.0247 -60.114 TIMING: 393720 CPU: 1191.99, 0.00292421/step Wall: 1191.99, 0.00292421/step, 0.0863292 hours remaining, 207.980469 MB of memory in use. ENERGY: 393720 705.0557 2053.0361 1997.1760 117.0734 -206496.5992 17819.3573 115.4027 0.0000 34118.3628 -149571.1351 297.9641 -183689.4979 -149476.9309 297.2843 -5.9444 30.6578 555389.8269 9.0040 8.7612 PRESSURE: 393760 19.5848 76.428 158.133 -18.6978 130.4 -9.7628 -39.6885 58.0354 64.123 GPRESSURE: 393760 73.5069 10.3115 113.69 -46.2908 144.411 9.35495 -33.0123 -0.8538 93.4596 PRESSAVG: 393760 -37.881 81.5067 67.9521 -8.13371 104.094 -43.5514 -98.8741 -14.4741 41.5797 GPRESSAVG: 393760 -42.3486 81.6943 76.5859 -11.7432 109.138 -37.114 -95.6217 -26.4035 40.8611 TIMING: 393760 CPU: 1192.11, 0.00292105/step Wall: 1192.11, 0.00292105/step, 0.0862034 hours remaining, 207.980469 MB of memory in use. ENERGY: 393760 707.5377 2060.0447 1989.7927 106.8715 -206406.4153 17890.0499 119.3599 0.0000 34033.7193 -149499.0397 297.2249 -183532.7589 -149404.1330 297.5970 71.3694 103.7924 554773.8519 35.9308 35.8836 PRESSURE: 393800 52.8231 45.7833 -63.2175 -52.3819 -134.554 -11.263 -221.073 73.7381 408.832 GPRESSURE: 393800 67.5387 116.713 -105.109 -30.3501 -112.44 5.66911 -200.982 12.5388 472.205 PRESSAVG: 393800 -110.672 -46.7354 155.662 -150.83 46.9721 -34.5723 -35.6908 36.7966 111.745 GPRESSAVG: 393800 -103.496 -41.3263 157.79 -147.102 39.0957 -45.0806 -38.6496 47.0745 111.601 TIMING: 393800 CPU: 1192.23, 0.00291616/step Wall: 1192.23, 0.00291617/step, 0.0860269 hours remaining, 207.980469 MB of memory in use. ENERGY: 393800 749.7218 2015.6404 1973.2005 109.0473 -206468.3205 17927.7157 109.9776 0.0000 34117.3294 -149465.6879 297.9551 -183583.0172 -149371.0154 298.1635 109.0336 142.4346 554908.1760 16.0151 15.7335 PRESSURE: 393840 -332.51 -97.7503 -26.1527 -109.926 46.3775 49.3047 -123.669 139.528 -141.277 GPRESSURE: 393840 -287.423 -94.6369 3.51441 -164.322 89.1066 60.0376 -125.194 134.062 -129.604 PRESSAVG: 393840 -43.69 65.5261 -12.8619 10.667 39.7352 37.3568 -141.314 126.225 163.351 GPRESSAVG: 393840 -49.9 62.2521 -12.2687 15.9077 45.9127 46.0923 -144.959 118.62 163.091 TIMING: 393840 CPU: 1192.34, 0.00291207/step Wall: 1192.34, 0.00291207/step, 0.0858737 hours remaining, 207.980469 MB of memory in use. ENERGY: 393840 742.0558 2032.6431 1978.0358 112.7500 -206144.4637 17467.0085 111.6384 0.0000 34355.9751 -149344.3570 300.0393 -183700.3322 -149254.9649 297.5477 -142.4699 -109.3069 555855.7063 53.1319 53.0345 PRESSURE: 393880 -237.128 -50.9555 63.3842 -33.1936 -215.73 127.258 26.4592 137.575 -198.459 GPRESSURE: 393880 -244.348 -85.2713 79.3213 -29.0734 -148.347 52.9098 -12.4409 220.639 -151.451 PRESSAVG: 393880 -130.873 -5.47388 72.1577 -4.68061 -14.3395 54.6108 11.8267 112.535 77.6314 GPRESSAVG: 393880 -132.171 -11.8336 67.453 -17.1694 -18.5809 38.0274 14.6704 113.203 83.2205 TIMING: 393880 CPU: 1192.46, 0.00291675/step Wall: 1192.46, 0.00291674/step, 0.0859791 hours remaining, 207.980469 MB of memory in use. ENERGY: 393880 728.3156 2084.2160 1979.9283 99.9610 -206107.8019 17554.1082 110.0416 0.0000 34150.9093 -149400.3218 298.2484 -183551.2311 -149301.3830 298.4741 -217.1056 -181.3817 556447.9779 -22.5271 -22.5103 PRESSURE: 393920 -41.6759 141.479 147.547 163.744 -363.855 -60.1956 111.613 -94.1183 -196.248 GPRESSURE: 393920 -44.9685 130.187 209.109 128.851 -328.587 26.5147 102.617 -127.615 -137.647 PRESSAVG: 393920 -74.1138 96.2396 120.942 121.641 -62.378 -7.04494 87.0564 -22.8783 82.141 GPRESSAVG: 393920 -72.319 102.533 118.591 127.252 -62.1041 17.4866 93.1684 -24.3136 79.8525 TIMING: 393920 CPU: 1192.58, 0.00290425/step Wall: 1192.58, 0.00290425/step, 0.0855786 hours remaining, 207.980469 MB of memory in use. ENERGY: 393920 730.7626 2087.4695 1978.1909 110.6095 -205885.9101 17539.2844 118.9656 0.0000 33965.2033 -149355.4242 296.6266 -183320.6275 -149260.0550 297.2948 -200.5930 -170.4009 556139.8589 -18.1169 -18.1902 PRESSURE: 393960 74.0619 -91.4762 75.581 -21.6197 183.568 -56.5017 65.2708 -196.134 -234.028 GPRESSURE: 393960 140.56 -17.6333 85.7032 -31.1869 227.084 -125.21 25.7984 -114.269 -236.493 PRESSAVG: 393960 45.8758 -116.583 85.2054 -72.5048 -39.9279 41.3103 73.7973 -47.3904 -2.65897 GPRESSAVG: 393960 52.673 -119.302 83.9397 -68.4874 -44.3804 21.9991 75.7337 -43.5922 -6.91766 TIMING: 393960 CPU: 1192.69, 0.00291488/step Wall: 1192.69, 0.00291488/step, 0.0858593 hours remaining, 207.980469 MB of memory in use. ENERGY: 393960 744.6452 2032.8035 2002.5260 123.4472 -206583.3780 18019.8330 123.5636 0.0000 34190.6041 -149345.9554 298.5950 -183536.5595 -149251.1435 298.5632 7.8675 43.7169 554713.8766 1.0963 0.4583 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 394000 WRITING COORDINATES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 394000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 394000 183.455 -26.8318 176.225 90.6692 -63.8219 102.839 169.3 -7.92327 -64.8306 GPRESSURE: 394000 190.471 -46.2965 220.527 98.2649 -24.4435 101.14 183.58 -21.6921 -5.43475 PRESSAVG: 394000 13.5241 -11.386 -6.81589 88.4038 45.8772 15.1332 -10.5567 -117.439 -104.292 GPRESSAVG: 394000 8.55932 -7.19964 8.82199 85.8661 50.7555 19.8952 -23.1357 -122.693 -104.238 TIMING: 394000 CPU: 1192.85, 0.0039486/step Wall: 1192.85, 0.0039486/step, 0.116264 hours remaining, 207.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 394000 741.4724 2038.1161 1975.1295 125.9598 -206427.6188 17897.4374 120.8644 0.0000 34122.0809 -149406.5583 297.9966 -183528.6392 -149308.3249 298.8505 18.2676 53.5309 554755.3266 -14.9635 -14.9742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 394000 PRESSURE: 394040 443.023 -43.0848 24.9502 -11.8341 116.59 -42.0262 8.12868 -76.8788 219.238 GPRESSURE: 394040 487.423 -96.0078 98.0035 69.6412 159.621 -88.5069 -98.334 -74.5697 228.349 PRESSAVG: 394040 101.403 -52.0103 95.1812 11.5413 -18.5695 -33.2995 60.6204 -103.972 -18.9425 GPRESSAVG: 394040 105.165 -49.1905 87.856 5.94677 -24.5836 -17.8293 65.4906 -104.224 -16.9153 TIMING: 394040 CPU: 1192.97, 0.00295994/step Wall: 1192.97, 0.00295994/step, 0.0871208 hours remaining, 207.980469 MB of memory in use. ENERGY: 394040 687.3923 2135.2170 1962.3504 104.9373 -206716.9403 17917.1683 110.8277 0.0000 34378.1245 -149420.9229 300.2327 -183799.0474 -149324.8484 299.3342 259.6169 291.7976 553788.9552 21.2970 21.2219 PRESSURE: 394080 -106.838 19.4546 -82.6545 40.8373 -169.386 61.5126 -77.2342 117.68 -102.98 GPRESSURE: 394080 -91.4323 16.0617 10.354 -13.2593 -140.56 -27.5088 -98.0924 172.237 -40.3007 PRESSAVG: 394080 60.9652 23.4823 -1.96897 52.6936 15.6009 -2.99056 13.9906 17.432 -134.338 GPRESSAVG: 394080 55.8573 20.3802 -0.216444 56.298 18.0943 -11.2859 5.98336 11.5101 -132.142 TIMING: 394080 CPU: 1193.09, 0.002922/step Wall: 1193.09, 0.002922/step, 0.0859717 hours remaining, 207.980469 MB of memory in use. ENERGY: 394080 723.5149 2119.6277 1959.3627 117.3905 -206096.3653 17502.2049 109.4159 0.0000 34137.0198 -149427.8289 298.1271 -183564.8487 -149329.4124 298.6698 -126.4015 -90.7643 555099.4651 -19.2573 -19.3968 PRESSURE: 394120 7.03908 62.8204 -106.493 79.1448 -136.272 -4.4621 -107.427 87.3945 -245.168 GPRESSURE: 394120 77.3543 105.688 -83.4495 72.7957 -163.731 -97.0315 -101.043 169.748 -188.32 PRESSAVG: 394120 64.1017 75.5882 -9.6272 103.557 26.1731 -88.764 -22.8977 -14.0989 -32.4244 GPRESSAVG: 394120 69.8855 78.356 -10.6955 100.389 24.8144 -82.3694 -10.3867 -7.92344 -36.8215 TIMING: 394120 CPU: 1193.2, 0.00294035/step Wall: 1193.2, 0.00294035/step, 0.086479 hours remaining, 207.980469 MB of memory in use. ENERGY: 394120 730.3934 2126.6519 1974.0941 110.4065 -206379.0126 17670.5886 112.3266 0.0000 34186.4860 -149468.0656 298.5591 -183654.5516 -149368.7338 298.8479 -124.8003 -91.5655 555623.6856 19.2834 19.2928 PRESSURE: 394160 10.3625 -69.975 -6.08439 -91.8059 6.77383 -20.734 -17.0695 -21.6464 -3.12173 GPRESSURE: 394160 35.5738 -105.895 5.09758 -33.4592 75.6891 -89.8684 40.4588 -12.007 8.66003 PRESSAVG: 394160 5.3017 14.246 -16.9627 -7.07399 -9.32256 23.1581 -12.9934 64.0548 18.5453 GPRESSAVG: 394160 0.261684 8.59947 -17.7188 5.07465 -1.96928 12.27 -14.6924 67.6883 16.8218 TIMING: 394160 CPU: 1193.32, 0.00293892/step Wall: 1193.32, 0.00293892/step, 0.0864042 hours remaining, 207.980469 MB of memory in use. ENERGY: 394160 712.5212 2087.1179 1970.0199 115.7759 -206521.9794 17818.2834 132.9598 0.0000 34246.1689 -149439.1324 299.0803 -183685.3013 -149341.2508 299.0460 4.6715 39.9743 555286.8477 4.8415 5.0381 PRESSURE: 394200 81.6077 -16.567 242.664 -47.3553 -50.2454 -55.7253 181.555 -6.69275 -174.148 GPRESSURE: 394200 124.878 -49.9487 211.629 -69.8984 -39.9359 -16.9641 216.601 -8.6884 -142.706 PRESSAVG: 394200 72.6819 -23.7319 110.823 -39.1134 -0.439214 -116.508 68.375 -101.325 -60.0926 GPRESSAVG: 394200 69.2896 -22.9765 111.892 -46.3907 3.51175 -115.279 57.7791 -89.5092 -61.3514 TIMING: 394200 CPU: 1193.44, 0.00292596/step Wall: 1193.44, 0.00292596/step, 0.0859908 hours remaining, 207.980469 MB of memory in use. ENERGY: 394200 697.5275 2132.6023 1990.4758 120.7736 -206346.9437 17719.6675 115.8806 0.0000 34181.6490 -149388.3674 298.5168 -183570.0164 -149296.7790 298.7143 -47.5951 -19.2546 555449.2651 4.0500 3.8166 PRESSURE: 394240 -125.2 -46.0907 -30.9995 -61.1503 -41.8337 62.1654 -79.9267 147.758 63.5498 GPRESSURE: 394240 -75.1583 -81.5037 32.0855 -119.205 -78.332 90.7775 -57.1013 156.385 145.366 PRESSAVG: 394240 57.5043 -145.001 60.6481 -165.168 -126.765 -42.6431 -1.95674 36.526 53.1171 GPRESSAVG: 394240 65.3337 -143.585 58.7215 -164.116 -138.017 -40.3835 3.05426 23.38 55.8127 TIMING: 394240 CPU: 1193.56, 0.00291458/step Wall: 1193.56, 0.00291458/step, 0.0856239 hours remaining, 207.980469 MB of memory in use. ENERGY: 394240 740.7214 2071.5269 1984.7040 120.2665 -206490.9288 17976.2201 116.4920 0.0000 34140.2042 -149340.7937 298.1549 -183480.9980 -149230.2228 298.5134 -34.4946 -2.7081 555673.3328 -5.3811 -5.6234 PRESSURE: 394280 -136.899 -24.752 87.2284 -41.9288 -240.345 -75.2586 96.9203 67.6259 -423.629 GPRESSURE: 394280 -140.638 3.12286 128.619 -93.9308 -196.626 -43.6913 119.547 54.54 -362.907 PRESSAVG: 394280 -33.565 49.7057 70.6648 36.9022 40.3096 -37.2088 53.7629 92.1212 -15.215 GPRESSAVG: 394280 -42.5325 42.6509 76.8519 40.5562 44.791 -44.0613 48.2291 94.2446 -10.5025 TIMING: 394280 CPU: 1193.67, 0.00289539/step Wall: 1193.67, 0.00289539/step, 0.085028 hours remaining, 207.980469 MB of memory in use. ENERGY: 394280 735.1438 2055.9844 1985.4624 120.6295 -206387.6919 17632.6771 116.9121 0.0000 34456.0383 -149284.8442 300.9132 -183740.8825 -149177.2639 299.5042 -266.9579 -233.3903 555585.3236 -2.8235 -2.7480 PRESSURE: 394320 -313.096 -74.4339 -221.236 -93.0677 -174.856 -43.9059 -159.253 3.86173 -390.745 GPRESSURE: 394320 -273.796 -73.6804 -162.667 -116.332 -172.931 -105.648 -156.064 -65.8496 -338.803 PRESSAVG: 394320 -50.9024 -41.1817 -72.0526 -64.575 44.996 -134.197 -39.3637 -44.7045 -159.367 GPRESSAVG: 394320 -48.2016 -33.7131 -84.3171 -63.8617 44.6016 -133.265 -27.3931 -39.5401 -162.462 TIMING: 394320 CPU: 1193.79, 0.00292258/step Wall: 1193.79, 0.00292258/step, 0.0857939 hours remaining, 207.980469 MB of memory in use. ENERGY: 394320 723.5977 2093.2657 1964.8462 110.9386 -206097.0571 17626.2221 123.4006 0.0000 34203.0756 -149251.7106 298.7040 -183454.7862 -149149.7110 299.5881 -292.8991 -261.8430 556562.3046 -55.0910 -55.3541 PRESSURE: 394360 -143.929 -25.5201 10.6145 20.2715 -345.38 73.5299 46.3423 27.8942 309.414 GPRESSURE: 394360 -119.459 -12.4589 -55.491 -16.1878 -296.62 -43.4407 58.2901 22.9213 341.054 PRESSAVG: 394360 62.1271 -64.4963 -118.376 -43.1412 -71.5877 19.8085 -58.1678 20.1236 16.539 GPRESSAVG: 394360 67.5335 -63.1352 -119.664 -37.0322 -77.1152 28.3969 -62.5295 15.2008 17.4393 TIMING: 394360 CPU: 1193.9, 0.00289315/step Wall: 1193.9, 0.00289315/step, 0.0848979 hours remaining, 207.980469 MB of memory in use. ENERGY: 394360 744.4464 2069.7186 1989.4448 111.0730 -206500.8817 18079.0784 125.8835 0.0000 34139.9746 -149241.2625 298.1529 -183381.2371 -149146.1613 298.6042 -59.9652 -25.0083 556748.2483 2.3595 2.6192 PRESSURE: 394400 -112.936 -99.665 -42.582 -5.67975 -120.573 -88.6767 -25.8068 -157.981 57.5897 GPRESSURE: 394400 -45.2086 -146.881 -19.2418 -1.80756 -84.2665 -139.993 3.38301 -143.134 43.8039 PRESSAVG: 394400 101.72 -91.1128 15.33 -32.2986 -55.0589 96.0222 34.6889 34.5794 -26.2881 GPRESSAVG: 394400 102.48 -89.5129 27.5354 -42.362 -53.0088 91.0514 41.4412 38.5796 -29.3174 TIMING: 394400 CPU: 1194.02, 0.00287287/step Wall: 1194.02, 0.00287287/step, 0.084271 hours remaining, 207.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 394400 720.5509 2014.9430 1983.6484 125.0598 -206622.6404 17950.6031 120.6451 0.0000 34389.7461 -149317.4440 300.3342 -183707.1901 -149218.2309 298.9737 -58.6398 -28.5571 556125.1409 6.7909 6.7180 PRESSURE: 394440 82.2958 -14.4941 -50.737 118.409 -108.579 89.8537 -2.14407 -0.408202 -100.1 GPRESSURE: 394440 88.7837 -17.6574 -4.05274 156.185 -88.7441 93.3869 17.4451 46.4195 -23.7739 PRESSAVG: 394440 -56.6347 -28.0076 40.9375 94.9287 17.1723 7.20199 49.2665 -72.7021 59.5578 GPRESSAVG: 394440 -58.7358 -35.1762 33.8435 94.1858 14.6262 5.14632 45.9104 -68.6419 63.6194 TIMING: 394440 CPU: 1194.14, 0.00292242/step Wall: 1194.14, 0.00292242/step, 0.0856917 hours remaining, 207.980469 MB of memory in use. ENERGY: 394440 714.1707 2074.2900 2000.9413 118.4928 -206515.1552 17845.9241 127.1187 0.0000 34326.2713 -149307.9463 299.7799 -183634.2175 -149203.6405 298.4495 -42.1276 -7.9114 556407.0181 6.6985 6.5033 PRESSURE: 394480 177.568 -347.96 -115.108 -256.472 333.549 -81.0598 -6.04946 -132.503 -37.3668 GPRESSURE: 394480 283.722 -434.399 -105.484 -183.767 286.651 -67.3031 56.3521 -137.978 -2.30323 PRESSAVG: 394480 -74.2228 -202.743 -125.728 -89.4987 14.1621 -0.509415 -38.0071 -76.4528 -23.5917 GPRESSAVG: 394480 -77.8477 -202.703 -119.974 -89.6717 21.2009 2.69864 -43.0743 -80.7631 -26.9133 TIMING: 394480 CPU: 1194.25, 0.00289226/step Wall: 1194.25, 0.00289226/step, 0.0847753 hours remaining, 207.980469 MB of memory in use. ENERGY: 394480 724.9509 2068.4666 1989.6082 104.4318 -206669.6067 18032.9885 111.8487 0.0000 34319.0163 -149318.2956 299.7165 -183637.3120 -149228.5113 299.2074 157.9165 189.3568 555058.4854 -27.8841 -27.8534 PRESSURE: 394520 -38.773 -38.618 -109.671 44.7973 164.664 -64.5354 -3.04998 37.542 140.346 GPRESSURE: 394520 53.5809 -56.3649 -89.3844 110.156 161.321 -61.279 35.4815 129.198 142.127 PRESSAVG: 394520 72.7354 -169.177 -44.5012 -76.1719 -12.5699 -134.339 71.1615 -100.139 -81.3676 GPRESSAVG: 394520 75.9347 -161.18 -50.6741 -83.3844 -15.4902 -128.194 70.1577 -105.064 -81.9641 TIMING: 394520 CPU: 1194.37, 0.00294578/step Wall: 1194.37, 0.00294578/step, 0.0863113 hours remaining, 207.980469 MB of memory in use. ENERGY: 394520 720.7221 2082.9301 1986.1257 114.5372 -206420.8348 17816.1696 119.3440 0.0000 34284.3764 -149296.6298 299.4140 -183581.0062 -149203.8562 299.0914 88.7459 119.0096 554596.7271 -7.0674 -7.1732 PRESSURE: 394560 3.07335 -63.0233 -191.289 -58.01 -105.44 -112.229 -54.8068 -11.4004 120.019 GPRESSURE: 394560 40.555 3.3018 -205.349 -79.935 -36.034 -50.3944 -25.5856 -26.5386 119.656 PRESSAVG: 394560 -9.58268 -138.402 -139.532 -100.167 -10.0212 -9.06809 -16.5205 104.508 -2.42648 GPRESSAVG: 394560 -11.1563 -146.539 -138.503 -93.0113 -7.60015 -9.32092 -13.8995 101.868 -3.70606 TIMING: 394560 CPU: 1194.49, 0.00293604/step Wall: 1194.49, 0.00293604/step, 0.0859933 hours remaining, 207.980469 MB of memory in use. ENERGY: 394560 732.1453 2056.0330 1974.2017 128.7289 -205939.0998 17614.5654 117.5014 0.0000 34045.8524 -149270.0717 297.3309 -183315.9241 -149170.2870 297.8771 5.8840 41.3922 554771.7160 -7.3435 -7.4875 PRESSURE: 394600 -55.9737 24.5187 104.081 10.6351 23.2352 -145.679 239.664 -110.383 123.046 GPRESSURE: 394600 -14.8025 59.4168 114.534 -41.4888 91.2635 -177.744 262.116 -27.6346 110.171 PRESSAVG: 394600 -107.223 -38.6376 -51.3938 -42.7119 122.915 -129.131 89.8985 -62.7931 -171.512 GPRESSAVG: 394600 -106.58 -35.7309 -44.0968 -44.3803 117.707 -136.153 84.7828 -49.8537 -167.809 TIMING: 394600 CPU: 1194.6, 0.0029178/step Wall: 1194.6, 0.00291781/step, 0.0854269 hours remaining, 207.980469 MB of memory in use. ENERGY: 394600 743.7158 2085.8823 1998.1356 111.2389 -206524.2983 17858.8269 121.5710 0.0000 34395.9055 -149209.0222 300.3880 -183604.9277 -149110.7365 298.3158 30.1026 62.2106 554291.1154 -51.9401 -52.2274 PRESSURE: 394640 216.255 -31.2177 -216.635 -51.2195 -105.654 -42.3446 -71.5777 -56.7451 -3.60962 GPRESSURE: 394640 227.963 -49.9822 -120.404 -57.5441 -108.025 -49.9764 -188.971 -64.4755 87.4844 PRESSAVG: 394640 -53.1337 28.9083 -111.773 17.7153 82.6445 -105.118 24.946 -83.2215 13.8245 GPRESSAVG: 394640 -53.0169 34.9603 -114.451 16.5412 82.6729 -101.864 36.2831 -100.704 13.3425 TIMING: 394640 CPU: 1194.72, 0.00288225/step Wall: 1194.72, 0.00288225/step, 0.0843538 hours remaining, 207.980469 MB of memory in use. ENERGY: 394640 721.7722 2073.3436 1972.2979 107.3621 -206287.7646 17823.3326 118.2640 0.0000 34264.2195 -149207.1727 299.2380 -183471.3922 -149115.8403 298.9235 35.6638 69.1406 554165.3596 14.4451 14.3329 PRESSURE: 394680 -175.789 27.8288 -104.301 -14.3753 -183.867 94.5177 74.3385 56.9106 -151.211 GPRESSURE: 394680 -126.135 -52.1487 -122.343 11.9878 -122.934 24.9945 152.396 101.575 -161.484 PRESSAVG: 394680 117.238 -19.4127 -81.0204 -57.3477 -37.4095 65.6267 86.2106 32.7211 -25.2238 GPRESSAVG: 394680 115.962 -34.3723 -86.9694 -51.2274 -33.5951 61.9629 82.4997 42.1483 -27.4286 TIMING: 394680 CPU: 1194.83, 0.00288485/step Wall: 1194.83, 0.00288485/step, 0.0843979 hours remaining, 207.980469 MB of memory in use. ENERGY: 394680 742.7908 2046.3854 1969.3841 115.9210 -206122.1848 17563.5597 121.8752 0.0000 34369.6445 -149192.6242 300.1587 -183562.2687 -149096.5756 299.0927 -170.2891 -136.8513 554889.7263 18.2016 18.3127 PRESSURE: 394720 -149.241 -95.7907 -248.328 -196.434 -62.8943 209.564 -105.445 152.105 -73.7457 GPRESSURE: 394720 -103.17 -69.7443 -278.96 -177.07 -7.73346 282.938 -82.6749 53.8273 -63.9519 PRESSAVG: 394720 -47.624 89.5478 -34.9781 17.6706 86.5651 115.733 125.818 52.0715 2.80421 GPRESSAVG: 394720 -47.6053 102.218 -38.4065 12.47 89.8238 123.663 122.847 52.9604 -0.743364 TIMING: 394720 CPU: 1194.95, 0.00288021/step Wall: 1194.95, 0.00288021/step, 0.0842301 hours remaining, 207.980469 MB of memory in use. ENERGY: 394720 756.1832 2060.8306 1990.4944 107.3301 -206324.2846 17661.6044 112.4831 0.0000 34387.5839 -149247.7749 300.3153 -183635.3588 -149152.8557 299.8182 -95.2938 -58.2851 554994.8165 13.9151 13.8251 PRESSURE: 394760 -35.9411 31.9085 -169.187 -93.1246 -66.9808 94.5428 -76.471 53.437 -145.409 GPRESSURE: 394760 7.05247 14.6298 -161.427 -71.6374 -16.9341 182.454 -120.292 -3.89368 -145.906 PRESSAVG: 394760 -34.3178 20.5622 -164.299 -93.1979 -98.9026 130.794 -39.0559 77.6949 134.412 GPRESSAVG: 394760 -32.064 13.6956 -160.981 -92.1497 -104.186 127.432 -47.8206 77.3064 136.255 TIMING: 394760 CPU: 1195.06, 0.00288143/step Wall: 1195.06, 0.00288142/step, 0.0842337 hours remaining, 207.980469 MB of memory in use. ENERGY: 394760 734.3096 2083.5580 1998.2547 103.7723 -206202.0851 17568.2507 119.8773 0.0000 34339.6578 -149254.4047 299.8968 -183594.0625 -149160.8626 298.9766 -82.7771 -51.9292 556184.5534 0.3972 0.0019 PRESSURE: 394800 16.4328 32.2907 -164.946 -38.5944 82.4306 -93.9153 -103.126 -100.11 79.6887 GPRESSURE: 394800 79.9768 4.52661 -158.926 -109.202 40.8552 -127.443 -60.3716 -47.3457 156.352 PRESSAVG: 394800 50.4741 -31.9414 -153.576 -136.926 11.9376 -12.4891 -71.4022 -25.4679 57.5885 GPRESSAVG: 394800 44.117 -32.9757 -146.212 -142.09 14.9992 -24.1755 -61.0065 -24.7277 60.385 TIMING: 394800 CPU: 1195.18, 0.00291571/step Wall: 1195.18, 0.00291571/step, 0.0852035 hours remaining, 207.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 394800 737.2619 2076.6035 1943.4920 115.7166 -206236.3824 17906.0111 113.6628 0.0000 34046.5068 -149297.1275 297.3366 -183343.6343 -149205.9724 299.9723 59.5174 92.3946 556278.6542 40.0001 39.8337 PRESSURE: 394840 12.1308 -124.729 -31.0576 -107.13 142.997 -25.0098 -79.255 -60.4687 161.424 GPRESSURE: 394840 48.9852 -72.4118 -67.7404 -127.332 172.029 16.6618 -64.7563 -112.329 198.961 PRESSAVG: 394840 -82.5474 52.7051 -25.9086 25.2656 -66.9022 -131.534 -20.5734 -148.256 58.0848 GPRESSAVG: 394840 -80.0307 47.8197 -30.8156 28.0302 -67.2626 -123.825 -24.3137 -155.108 55.46 TIMING: 394840 CPU: 1195.3, 0.00290461/step Wall: 1195.3, 0.00290461/step, 0.084847 hours remaining, 207.980469 MB of memory in use. ENERGY: 394840 730.9329 2059.6310 1948.5938 120.1953 -206315.1641 17994.2091 106.9785 0.0000 34048.4995 -149306.1240 297.3540 -183354.6235 -149207.7079 298.0931 105.5173 139.9916 556003.3242 -30.4549 -30.6111 PRESSURE: 394880 292.999 15.0026 82.1809 87.6215 54.4756 194.477 9.70877 86.5496 134.875 GPRESSURE: 394880 322.183 34.923 0.800767 52.0182 107.706 150.204 25.1042 57.9036 143.429 PRESSAVG: 394880 198.983 -79.2242 7.83085 -25.3387 -107.217 24.3392 -47.1816 -33.7017 78.1525 GPRESSAVG: 394880 193.978 -69.9579 11.0255 -22.0311 -101.723 26.4669 -43.6161 -27.1127 77.8646 TIMING: 394880 CPU: 1195.41, 0.002898/step Wall: 1195.41, 0.002898/step, 0.0846216 hours remaining, 207.980469 MB of memory in use. ENERGY: 394880 701.8507 2072.4819 1986.4153 111.2308 -206460.7168 18096.3947 113.8397 0.0000 34119.6848 -149258.8189 297.9757 -183378.5037 -149158.1701 297.0190 160.7833 191.1061 555221.3930 56.6393 56.7068 PRESSURE: 394920 163.071 235.002 10.5102 272.051 -185.284 -41.4091 4.86841 -246.698 -236.177 GPRESSURE: 394920 148.738 187.57 -14.7004 233.166 -117.26 -38.573 43.4816 -177.752 -199.743 PRESSAVG: 394920 115.484 -13.1934 75.7523 45.6457 -42.3833 112.922 26.6532 -49.0935 -195.208 GPRESSAVG: 394920 125.11 -23.9656 72.3029 46.9884 -57.5857 106.237 31.4765 -49.0583 -189.502 TIMING: 394920 CPU: 1195.53, 0.00290768/step Wall: 1195.53, 0.00290769/step, 0.0848721 hours remaining, 207.980469 MB of memory in use. ENERGY: 394920 726.5572 2093.8736 1976.9707 125.0273 -206138.1338 17765.3541 117.8609 0.0000 34044.9338 -149287.5562 297.3229 -183332.4899 -149187.7772 297.9599 -86.1299 -56.0883 555278.5325 -40.7026 -40.6591 PRESSURE: 394960 7.14853 88.458 -223.621 38.6702 192.653 222.664 -194.058 120.668 -73.2366 GPRESSURE: 394960 32.3714 179.944 -255.745 26.9939 235.904 135.67 -201.764 116.129 -40.187 PRESSAVG: 394960 147.175 53.6579 -99.8658 55.8955 -0.362592 167.632 -81.1676 15.7345 -131.249 GPRESSAVG: 394960 144.579 55.6615 -97.0651 50.1498 4.19563 183.701 -88.6016 4.30281 -134.006 TIMING: 394960 CPU: 1195.65, 0.00292284/step Wall: 1195.65, 0.00292284/step, 0.0852819 hours remaining, 207.980469 MB of memory in use. ENERGY: 394960 732.7201 2028.7017 1979.5152 118.3076 -206450.5230 17907.0890 128.2450 0.0000 34287.4276 -149268.5169 299.4406 -183555.9445 -149176.1193 298.2124 42.1882 76.0294 554809.6795 5.1878 4.9228 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 395000 -141.161 309.803 43.8607 214.322 -102.055 211.907 100.433 209.371 -124.313 GPRESSURE: 395000 -130.009 300.747 -43.3933 238.013 -82.0014 232.678 108.137 170.335 -50.9472 PRESSAVG: 395000 -126.725 102.612 -63.9053 18.5988 63.194 149.996 -10.7324 100.167 -115.511 GPRESSAVG: 395000 -127.248 110.28 -76.7035 20.2194 65.6925 130.624 -10.9543 113.356 -118.479 TIMING: 395000 CPU: 1195.81, 0.0041665/step Wall: 1195.81, 0.0041665/step, 0.121523 hours remaining, 207.980469 MB of memory in use. ENERGY: 395000 689.0849 2076.0019 1966.0067 113.6037 -206059.3882 17579.4960 129.0908 0.0000 34272.6764 -149233.4277 299.3118 -183506.1041 -149138.8542 298.6105 -122.5099 -87.6525 554904.3374 -59.6804 -60.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 PRESSURE: 395040 -38.142 81.1851 -228.743 4.99109 145.815 -3.25942 -160.379 44.4243 -53.7006 GPRESSURE: 395040 -27.5439 50.5553 -282.63 16.5514 230.891 -4.29245 -96.2093 30.3572 -36.763 PRESSAVG: 395040 59.0132 175.769 -105.364 83.9738 57.5413 108.113 -53.9787 131.632 -69.7144 GPRESSAVG: 395040 57.4629 171.492 -94.1194 81.2967 62.9007 113.437 -47.985 124.847 -73.3849 TIMING: 395040 CPU: 1195.93, 0.00300614/step Wall: 1195.93, 0.00300614/step, 0.0876457 hours remaining, 207.980469 MB of memory in use. ENERGY: 395040 742.0206 2084.6713 1962.6973 104.8086 -206122.3472 17831.8888 126.0291 0.0000 34090.8349 -149179.3967 297.7237 -183270.2316 -149082.9477 299.0089 17.9908 55.5282 554719.2867 15.6134 15.6596 PRESSURE: 395080 -204.917 117.343 -129.98 73.1124 233.004 -21.4285 -59.2837 83.6303 63.524 GPRESSURE: 395080 -205.54 134.515 -198.64 4.83444 254.432 -60.4387 -37.9977 38.4826 154.983 PRESSAVG: 395080 -97.4187 80.5631 -102.074 25.9807 246.336 -1.89778 -29.8916 70.638 -74.5788 GPRESSAVG: 395080 -97.3834 84.3396 -98.4807 26.0767 243.671 2.70162 -35.5108 73.8299 -72.6091 TIMING: 395080 CPU: 1196.05, 0.00292355/step Wall: 1196.05, 0.00292356/step, 0.0852054 hours remaining, 207.980469 MB of memory in use. ENERGY: 395080 735.6766 1996.9067 1978.9578 118.7042 -206280.6519 17771.0386 110.8861 0.0000 34417.7735 -149150.7084 300.5790 -183568.4819 -149051.0971 299.5062 30.5371 67.9584 554368.0086 24.7796 24.5596 PRESSURE: 395120 -20.767 0.331261 131.702 -11.4041 32.4177 124.537 79.6866 188.348 -204.655 GPRESSURE: 395120 17.4795 -11.2581 129.734 -75.983 94.5103 118.582 68.6327 145.323 -196.393 PRESSAVG: 395120 7.90608 7.97507 14.3974 -17.6277 162.009 -18.3371 20.6267 85.2306 -196.326 GPRESSAVG: 395120 6.64806 3.48469 4.59616 -13.3464 161.276 -20.8505 28.5656 86.9905 -194.843 TIMING: 395120 CPU: 1196.17, 0.00295554/step Wall: 1196.17, 0.00295554/step, 0.0861047 hours remaining, 207.980469 MB of memory in use. ENERGY: 395120 727.6678 2046.4166 1990.3165 112.0107 -206095.8192 17672.4731 106.3987 0.0000 34401.4033 -149039.1325 300.4360 -183440.5358 -148943.3338 299.8441 -64.3346 -28.1345 554915.1010 -8.8037 -8.9732 PRESSURE: 395160 206.894 -21.1266 69.8976 -49.2733 -40.6293 -71.4595 -7.12611 -121.767 -203.24 GPRESSURE: 395160 180.406 -65.4269 185.651 -33.041 58.1568 -39.661 -178.517 -187.816 -168.86 PRESSAVG: 395160 10.5755 30.3615 79.4587 15.2352 108.412 -58.7514 21.6434 -42.131 -194.821 GPRESSAVG: 395160 7.93313 30.1049 95.5643 9.47881 107.266 -59.8604 7.93357 -45.7771 -190.635 TIMING: 395160 CPU: 1196.29, 0.00292467/step Wall: 1196.29, 0.00292467/step, 0.0851728 hours remaining, 207.980469 MB of memory in use. ENERGY: 395160 731.2496 2047.4157 1964.0766 101.2591 -206203.6156 17800.7438 110.5813 0.0000 34332.0962 -149116.1933 299.8307 -183448.2895 -149022.5027 299.9925 -12.3254 23.2343 555496.5456 -25.2777 -25.1454 PRESSURE: 395200 123.382 -87.5586 158.426 -116.331 130.732 32.1049 53.1593 -88.4935 -78.4943 GPRESSURE: 395200 189.277 -92.9957 150.536 -37.3605 160.761 53.0736 11.3951 -17.4763 -75.8774 PRESSAVG: 395200 210.898 -107.749 36.9787 -127.502 -59.9522 2.06974 -65.0242 -94.2835 -171.471 GPRESSAVG: 395200 216.86 -105.74 19.9569 -130.49 -64.8482 -0.361126 -56.4277 -91.4214 -170.804 TIMING: 395200 CPU: 1196.4, 0.00293646/step Wall: 1196.4, 0.00293646/step, 0.0854837 hours remaining, 207.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 395200 727.5956 2073.6749 1970.3278 110.3672 -206552.9707 18017.3659 106.0352 0.0000 34374.2822 -149173.3219 300.1992 -183547.6040 -149071.6778 299.5069 58.5399 91.3870 554971.8778 -6.8420 -6.2641 PRESSURE: 395240 -159.46 -128.879 173.305 -172.767 286.549 -179.698 85.3035 -263.658 -140.635 GPRESSURE: 395240 -100.665 -157.654 142.101 -175.47 275.292 -180.04 5.49634 -255.089 -95.6449 PRESSAVG: 395240 -25.418 -84.4913 158.893 -116.698 147.86 62.1211 68.0537 -59.4794 -126.028 GPRESSAVG: 395240 -26.6484 -79.5462 165.195 -118.793 151.071 67.5249 58.7412 -63.6168 -128.168 TIMING: 395240 CPU: 1196.52, 0.00300814/step Wall: 1196.52, 0.00300814/step, 0.0875369 hours remaining, 207.980469 MB of memory in use. ENERGY: 395240 709.1610 2059.3548 1962.7353 124.5132 -206310.1805 17793.9045 112.3664 0.0000 34317.3824 -149230.7627 299.7022 -183548.1451 -149138.4129 300.0058 -4.5151 26.3274 555478.0054 -1.1953 -1.2485 PRESSURE: 395280 -285.361 51.165 177.485 -16.1842 131.117 -134.169 152.343 -98.3371 -259.344 GPRESSURE: 395280 -260.724 12.941 215.488 -54.4911 172.398 -114.568 103.419 -97.9279 -233.125 PRESSAVG: 395280 -41.1739 -117.225 49.3635 -181.284 147.282 -130.361 -29.993 -137.213 -93.3765 GPRESSAVG: 395280 -45.5229 -120.239 48.7608 -177.953 153.606 -125.178 -27.9949 -142.759 -95.7116 TIMING: 395280 CPU: 1196.64, 0.00297701/step Wall: 1196.64, 0.00297701/step, 0.0865979 hours remaining, 207.980469 MB of memory in use. ENERGY: 395280 750.1827 2065.1337 1934.6297 115.6060 -206342.2272 17710.6328 115.2454 0.0000 34364.0645 -149286.7325 300.1099 -183650.7971 -149186.6639 299.1962 -137.8627 -107.1505 556260.5848 4.2439 4.1239 PRESSURE: 395320 -388.997 -30.954 -59.9307 -139.652 -13.2988 -35.3533 -38.1816 19.1967 14.7502 GPRESSURE: 395320 -385.309 -59.7205 -20.8857 -258.567 7.50403 29.6077 -35.6694 -4.46862 70.2197 PRESSAVG: 395320 -86.3795 19.6914 96.954 -59.5996 69.026 -29.2429 113.188 23.5189 96.374 GPRESSAVG: 395320 -83.9322 21.2939 100.091 -65.6879 65.7464 -35.1971 128.618 26.5306 95.6817 TIMING: 395320 CPU: 1196.76, 0.00295716/step Wall: 1196.76, 0.00295716/step, 0.0859875 hours remaining, 207.980469 MB of memory in use. ENERGY: 395320 723.9283 2110.4166 1984.1030 127.8045 -206110.8988 17665.5356 120.1903 0.0000 34100.5844 -149278.3360 297.8089 -183378.9204 -149187.4809 299.2515 -129.1818 -102.5284 556744.4501 26.3402 25.8320 PRESSURE: 395360 97.6176 -93.9705 -28.4162 -189.078 -306.224 20.2111 -29.7964 14.3902 -127.91 GPRESSURE: 395360 122.929 19.2526 -47.631 -227.135 -313.051 24.8221 24.917 85.9332 -48.6503 PRESSAVG: 395360 -70.9091 39.8498 -62.5935 -75.1184 -58.1769 21.794 -41.3811 35.8028 184.245 GPRESSAVG: 395360 -67.8336 39.4652 -58.1912 -62.8433 -63.0867 20.9819 -54.5316 36.1336 186.65 TIMING: 395360 CPU: 1196.88, 0.0029714/step Wall: 1196.88, 0.0029714/step, 0.0863687 hours remaining, 207.980469 MB of memory in use. ENERGY: 395360 755.0292 2016.2063 1954.5147 115.9216 -206024.5537 17636.1593 108.1896 0.0000 34180.3927 -149258.1402 298.5059 -183438.5329 -149157.5686 298.9973 -112.1720 -79.5907 556823.2012 18.3863 18.5766 PRESSURE: 395400 191.562 -70.0416 14.5447 -139.721 227.462 90.8576 -29.8239 30.8958 441.018 GPRESSURE: 395400 192.67 -137.285 -4.74494 -87.4899 258.374 -16.4475 30.1142 89.9323 493.844 PRESSAVG: 395400 -64.6667 -27.3283 -32.5235 -109.97 16.274 51.5121 -57.5756 20.3106 49.6265 GPRESSAVG: 395400 -69.6496 -27.9523 -32.6673 -109.161 16.8055 39.4894 -57.1625 23.5448 54.5427 TIMING: 395400 CPU: 1197, 0.00303608/step Wall: 1197, 0.00303608/step, 0.0882149 hours remaining, 207.980469 MB of memory in use. ENERGY: 395400 720.0808 2058.6971 1972.8116 111.3739 -206603.9888 18044.3805 110.3797 0.0000 34266.5243 -149319.7409 299.2581 -183586.2652 -149221.1421 298.8642 286.6808 314.9629 555218.7948 0.4113 0.5662 PRESSURE: 395440 115.062 103.49 -23.4916 71.6711 66.8537 -142.687 -99.1806 -109.726 -48.4041 GPRESSURE: 395440 119.542 105.953 -130.848 29.5355 93.6425 -92.8434 -25.1799 -88.149 17.9825 PRESSAVG: 395440 -103.707 2.16883 -29.4352 -59.0964 2.32876 25.3511 -89.5312 -4.56818 195.137 GPRESSAVG: 395440 -98.893 -9.23653 -41.4399 -60.6646 3.74817 39.5747 -84.055 -2.72501 189.776 TIMING: 395440 CPU: 1197.12, 0.00294695/step Wall: 1197.12, 0.00294695/step, 0.0855925 hours remaining, 207.980469 MB of memory in use. ENERGY: 395440 737.2053 2059.0650 1986.1491 117.9552 -206440.2023 17854.3056 120.4030 0.0000 34171.7924 -149393.3267 298.4308 -183565.1191 -149303.3356 298.3249 44.5039 77.0556 554975.4935 31.2531 31.5438 PRESSURE: 395480 -66.0304 -170.875 36.1628 -153.269 215.178 -87.583 -57.0921 50.3084 -60.4435 GPRESSURE: 395480 -35.4419 -133.224 -35.1798 -54.7777 237.513 -86.2219 -30.351 12.7463 -11.548 PRESSAVG: 395480 -141.632 36.2412 67.1516 35.48 81.1545 -136.111 -36.3577 -38.1167 -65.5743 GPRESSAVG: 395480 -137.571 41.6345 65.7964 38.1931 77.2859 -142.769 -32.8224 -39.1014 -66.2064 TIMING: 395480 CPU: 1197.24, 0.00296286/step Wall: 1197.24, 0.00296286/step, 0.0860217 hours remaining, 207.980469 MB of memory in use. ENERGY: 395480 710.5403 2059.7610 1993.9420 109.0513 -206092.7379 17776.5572 118.6473 0.0000 34029.1839 -149295.0549 297.1853 -183324.2387 -149201.8218 297.8164 29.5680 63.5076 556004.3382 -42.0174 -42.1639 PRESSURE: 395520 -155.991 -186.91 113.642 -108.694 150.709 -138.403 15.6412 72.3009 91.2932 GPRESSURE: 395520 -36.5646 -192.912 190.292 -7.16023 141.293 -71.4498 -17.8984 188.506 73.9357 PRESSAVG: 395520 -57.4741 -19.8185 33.6028 28.3162 176.908 -112.492 -39.4735 65.6015 -53.3245 GPRESSAVG: 395520 -62.3939 -6.72876 37.0025 14.5878 180.387 -114.976 -43.735 73.8657 -51.9619 TIMING: 395520 CPU: 1197.36, 0.0029664/step Wall: 1197.36, 0.0029664/step, 0.0860914 hours remaining, 207.980469 MB of memory in use. ENERGY: 395520 701.0776 2059.3435 1954.2528 119.7770 -206186.7381 17782.6260 127.6884 0.0000 34172.5426 -149269.4301 298.4373 -183441.9727 -149176.7499 297.6348 28.6706 59.5548 556088.9265 22.0363 22.0106 PRESSURE: 395560 66.8554 -18.2442 245.338 67.1745 258.475 -4.63671 85.734 193.32 96.3183 GPRESSURE: 395560 127.244 5.61868 339.359 54.7919 263.329 -11.3012 -29.1903 244.491 126.445 PRESSAVG: 395560 7.22267 14.0138 133.123 100.423 137.157 -87.2135 3.80637 122.625 -98.504 GPRESSAVG: 395560 7.08688 1.70456 136.445 103.696 140.963 -83.168 -0.719456 122.203 -101.067 TIMING: 395560 CPU: 1197.48, 0.00299437/step Wall: 1197.48, 0.00299437/step, 0.08687 hours remaining, 207.980469 MB of memory in use. ENERGY: 395560 737.5766 2063.8868 1998.1908 123.0694 -206483.3485 18066.6770 126.7323 0.0000 34117.7619 -149249.4537 297.9589 -183367.2156 -149153.3670 297.9973 140.5496 172.3393 555565.1951 15.2920 15.6610 PRESSURE: 395600 35.1511 -123.528 -81.2467 -36.9806 120.161 -191.207 -198.748 -87.3308 83.5068 GPRESSURE: 395600 108.009 -122.255 52.127 -93.3837 157.21 -219.668 -256.581 24.5386 59.4492 PRESSAVG: 395600 -98.6101 -107.514 68.5207 -14.5283 16.2162 -113.364 -70.7724 43.7092 62.0331 GPRESSAVG: 395600 -96.1352 -109.784 74.0934 -3.79057 12.7199 -111.557 -70.0734 40.6272 62.5284 TIMING: 395600 CPU: 1197.6, 0.00300495/step Wall: 1197.6, 0.00300495/step, 0.0871434 hours remaining, 207.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 395600 724.0868 2046.7925 1980.8101 120.6744 -206379.1200 17833.5738 124.8122 0.0000 34243.0101 -149305.3602 299.0527 -183548.3703 -149206.3328 298.7343 79.6061 108.2227 556213.5667 -6.7869 -6.9623 PRESSURE: 395640 -102.281 -13.071 71.5272 12.1099 96.5279 221.894 -42.3732 236.854 12.6305 GPRESSURE: 395640 -143.08 -10.3076 9.43332 -19.3567 106.439 237.217 8.62936 202.508 134.111 PRESSAVG: 395640 -31.3218 -59.1733 36.913 -0.540103 42.3374 -28.133 -79.441 27.602 -57.9722 GPRESSAVG: 395640 -31.9229 -47.0146 24.7172 -6.32598 42.7938 -27.6373 -70.7165 25.1184 -58.3648 TIMING: 395640 CPU: 1197.72, 0.00298003/step Wall: 1197.72, 0.00298003/step, 0.0863876 hours remaining, 207.980469 MB of memory in use. ENERGY: 395640 767.6333 2051.3676 1956.5582 128.1473 -206525.2062 17793.2095 120.2090 0.0000 34366.6998 -149341.3816 300.1329 -183708.0814 -149243.7600 297.9385 2.2924 32.4898 555837.4105 -15.6522 -15.8313 PRESSURE: 395680 -258.226 -83.4192 -97.3926 -97.0012 -224.687 101.752 -210.184 51.6734 -81.3571 GPRESSURE: 395680 -208.414 -62.0141 -78.3615 -151.209 -163.891 131.508 -161.498 47.7956 -101.076 PRESSAVG: 395680 -87.0251 -110.292 73.0805 -109.186 -48.3482 138.362 -52.6185 133.193 42.5199 GPRESSAVG: 395680 -90.5733 -118.79 63.7456 -110.541 -45.6319 141.696 -45.7467 133.968 42.8036 TIMING: 395680 CPU: 1197.83, 0.00298365/step Wall: 1197.83, 0.00298365/step, 0.0864597 hours remaining, 207.980469 MB of memory in use. ENERGY: 395680 762.3192 2035.9942 1978.3761 108.4004 -206032.2030 17471.7393 112.8763 0.0000 34247.2450 -149315.2525 299.0897 -183562.4975 -149223.3569 299.4197 -188.0901 -157.7936 556561.0576 -30.9511 -31.1339 PRESSURE: 395720 -35.8713 -199.555 114.985 -258.201 269.802 213.797 97.4129 7.76553 -105.773 GPRESSURE: 395720 33.7403 -171.869 47.2056 -228.463 296.079 181.969 91.2665 79.0267 -101.042 PRESSAVG: 395720 -87.1237 -54.0417 93.2928 -81.4403 85.8233 154.578 46.2637 11.3978 -30.1395 GPRESSAVG: 395720 -83.7359 -64.3659 107.064 -73.335 82.4944 156.024 34.7672 6.55477 -30.545 TIMING: 395720 CPU: 1197.95, 0.0029428/step Wall: 1197.95, 0.0029428/step, 0.0852431 hours remaining, 207.980469 MB of memory in use. ENERGY: 395720 745.5098 2054.0143 1962.5950 105.7879 -206187.2238 17668.2739 112.7268 0.0000 34325.5271 -149212.7889 299.7734 -183538.3161 -149112.6845 299.0653 42.7191 76.2592 555864.2137 -10.4800 -10.5955 PRESSURE: 395760 -116.521 30.1845 193.486 -60.4665 101.289 72.7491 152.968 -186.68 59.56 GPRESSURE: 395760 -68.8289 49.8364 228.94 -82.9589 107.218 56.9828 155.911 -165.355 92.0889 PRESSAVG: 395760 11.3765 -38.1838 20.4934 -122.23 1.29793 80.6784 -11.5388 -146.967 -58.4908 GPRESSAVG: 395760 6.03041 -34.4145 19.9216 -128.715 0.295564 76.6873 -12.1431 -139.594 -51.8601 TIMING: 395760 CPU: 1198.07, 0.00294857/step Wall: 1198.07, 0.00294857/step, 0.0853776 hours remaining, 207.980469 MB of memory in use. ENERGY: 395760 736.9323 2117.6306 1971.8867 116.8258 -206507.5622 17836.4879 116.2504 0.0000 34286.8853 -149324.6632 299.4359 -183611.5485 -149221.6161 298.7793 14.7763 43.4927 555940.1716 -15.2721 -15.1780 PRESSURE: 395800 -35.83 37.801 -30.6154 -93.6905 -129.289 232.769 13.5476 -9.8777 -374.164 GPRESSURE: 395800 -31.3819 39.5154 -55.5026 -34.867 -104.529 270.276 26.3418 -73.5463 -315.312 PRESSAVG: 395800 53.9302 157.916 -30.5896 46.0614 8.52664 180.787 -34.4071 -79.4359 -25.389 GPRESSAVG: 395800 56.3229 162.613 -25.8138 48.2109 11.9974 175.427 -36.5312 -73.762 -31.0374 TIMING: 395800 CPU: 1198.19, 0.00293818/step Wall: 1198.19, 0.00293818/step, 0.0850441 hours remaining, 207.980469 MB of memory in use. ENERGY: 395800 732.5857 2067.0820 1946.8320 102.2035 -206047.4567 17699.7871 120.3462 0.0000 34053.6277 -149324.9925 297.3988 -183378.6202 -149222.5242 298.7789 -179.7610 -150.4078 557716.8465 12.3559 12.4276 PRESSURE: 395840 115.269 76.3811 -188.344 -22.4765 -158.134 200.734 -108.987 3.07189 -123.966 GPRESSURE: 395840 142.522 48.1439 -257.422 12.7765 -50.659 261.597 -64.3194 -46.1641 -153.548 PRESSAVG: 395840 115.158 88.7187 -139.337 -31.9363 -68.2156 206.237 -78.1741 -17.0792 -44.2584 GPRESSAVG: 395840 114.65 85.6877 -152.332 -34.7143 -75.4698 206.074 -66.303 -33.2163 -36.7817 TIMING: 395840 CPU: 1198.31, 0.00299091/step Wall: 1198.31, 0.00299091/step, 0.0865369 hours remaining, 207.980469 MB of memory in use. ENERGY: 395840 758.2562 2043.5033 1965.6605 106.9813 -206357.1348 17993.7470 117.9355 0.0000 34101.3285 -149269.7225 297.8154 -183371.0510 -149169.3256 298.5457 -55.6103 -20.5616 556425.4726 0.8946 0.7995 PRESSURE: 395880 -35.376 -68.2249 -136.428 -80.3351 229.736 -15.7249 -10.7811 -129.698 10.8986 GPRESSURE: 395880 -11.8924 -106.944 -273.011 -39.5059 220.821 48.4848 -6.80251 -148.725 106.141 PRESSAVG: 395880 46.176 90.1353 -229.08 46.6822 94.6878 98.5023 -110.182 -44.7156 -16.9616 GPRESSAVG: 395880 44.4763 85.4151 -224.369 52.4372 97.3508 104.675 -112.526 -40.6129 -17.955 TIMING: 395880 CPU: 1198.43, 0.0029987/step Wall: 1198.43, 0.0029987/step, 0.0867289 hours remaining, 207.980469 MB of memory in use. ENERGY: 395880 728.9128 2056.5179 1959.5491 112.8151 -206300.1002 17879.0746 116.5003 0.0000 34211.2831 -149235.4474 298.7756 -183446.7305 -149143.6060 298.4407 68.4197 105.0231 556097.7941 41.3008 41.2907 PRESSURE: 395920 288.627 -158.79 117.801 -184.048 -186.062 -64.5007 107.611 -68.8878 233.219 GPRESSURE: 395920 340.408 -90.2292 39.1655 -192.189 -170.206 -8.15819 181.662 -171.041 269.628 PRESSAVG: 395920 -26.562 -4.60835 -86.2734 -19.4903 -38.3899 12.0464 -26.6242 -38.7676 65.8245 GPRESSAVG: 395920 -28.4859 2.51732 -81.191 -24.0316 -35.453 5.41103 -35.3069 -38.4993 64.3107 TIMING: 395920 CPU: 1198.55, 0.00297561/step Wall: 1198.55, 0.00297561/step, 0.0860281 hours remaining, 207.980469 MB of memory in use. ENERGY: 395920 707.3839 2055.2236 1963.9527 93.1665 -206176.2118 17908.5692 103.4614 0.0000 34190.7391 -149153.7153 298.5962 -183344.4544 -149057.7717 298.5296 111.9278 146.6097 556917.7315 0.2909 0.1239 PRESSURE: 395960 -135.42 45.0852 88.391 2.711 -332.134 43.0172 21.1515 84.8429 -19.8526 GPRESSURE: 395960 -92.1096 37.0929 52.3492 -57.9674 -268.199 8.62668 -29.3088 38.8706 -3.65575 PRESSAVG: 395960 -23.4063 -24.2791 39.9875 -53.7531 -201.92 -28.0873 -16.3235 6.08726 131.476 GPRESSAVG: 395960 -18.0004 -30.8009 40.7686 -52.1276 -200.864 -32.074 -13.9141 5.24963 126.2 TIMING: 395960 CPU: 1198.66, 0.00294398/step Wall: 1198.66, 0.00294398/step, 0.0850812 hours remaining, 207.980469 MB of memory in use. ENERGY: 395960 702.8228 2099.4360 1996.6390 112.4461 -205749.3302 17553.4483 111.6950 0.0000 33977.4640 -149195.3790 296.7336 -183172.8430 -149097.3949 298.1641 -162.4687 -121.3214 557631.9304 -31.2834 -30.8883 PRESSURE: 396000 21.6732 -199.346 62.9874 -218.225 -44.3774 -13.174 -30.0674 44.556 78.7287 GPRESSURE: 396000 63.2182 -117.683 67.7937 -192.209 -5.31159 39.9449 -102.169 62.9796 85.3164 PRESSAVG: 396000 -0.367146 -25.1083 39.8585 -71.858 -232.709 33.7111 -50.5763 92.0368 216.356 GPRESSAVG: 396000 1.0753 -19.3861 31.2671 -69.5365 -234.658 40.7877 -51.2086 96.1654 215.948 TIMING: 396000 CPU: 1198.78, 0.00296778/step Wall: 1198.78, 0.00296778/step, 0.0857359 hours remaining, 207.980469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 396000 730.0271 2064.8230 1973.6309 115.7744 -206142.4409 17749.2279 122.3035 0.0000 34177.4929 -149209.1611 298.4805 -183386.6540 -149112.3777 298.9673 18.6748 47.7410 556472.0381 -5.5734 -5.8784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 396000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 396000 WRITING COORDINATES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 396000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 396040 -41.6287 9.91331 -56.106 45.7663 257.848 -52.0332 48.287 -20.5255 381.695 GPRESSURE: 396040 2.78359 15.9496 26.6285 67.9481 340.959 -60.4672 7.23433 -51.3532 370.434 PRESSAVG: 396040 -36.7305 -118.555 -62.6618 -95.2446 49.3559 -30.8513 -63.1184 2.779 145.168 GPRESSAVG: 396040 -32.2177 -121.785 -54.6894 -101.576 50.0786 -38.9667 -68.0004 10.1783 141.555 TIMING: 396040 CPU: 1198.92, 0.00338633/step Wall: 1198.92, 0.00338633/step, 0.0977896 hours remaining, 207.980469 MB of memory in use. ENERGY: 396040 707.0346 2057.1316 1977.2463 110.3785 -206090.1507 17904.3533 117.2357 0.0000 34099.2254 -149117.5454 297.7970 -183216.7707 -149017.0383 297.8818 199.3049 238.0591 556784.4924 52.5979 53.1386 PRESSURE: 396080 -175.029 -73.5902 -15.4388 -70.6054 308.356 -59.13 198.059 16.0181 -108.375 GPRESSURE: 396080 -140.729 -55.0801 -37.1523 -114.761 312.594 -30.772 155.948 44.2001 -51.1627 PRESSAVG: 396080 -165.795 -58.1475 -86.5127 -36.2949 201.397 22.8553 88.0368 79.7862 -12.8741 GPRESSAVG: 396080 -174.951 -47.6385 -88.708 -44.9452 202.792 31.3711 96.3972 66.7827 -5.74372 TIMING: 396080 CPU: 1199.03, 0.00289204/step Wall: 1199.03, 0.00289204/step, 0.0834834 hours remaining, 207.980469 MB of memory in use. ENERGY: 396080 733.7026 2042.8014 1950.4402 115.4725 -206275.6996 17908.5438 115.4717 0.0000 34254.9534 -149154.3139 299.1570 -183409.2673 -149064.5342 298.6622 8.3173 40.2339 557384.2356 7.5758 7.3660 PRESSURE: 396120 -108.512 18.9387 -295.345 -11.8674 186.069 -178.33 -157.009 -176.105 111.321 GPRESSURE: 396120 -69.38 -52.7788 -241.55 15.5474 222.854 -108.726 -179.729 -266.31 145.776 PRESSAVG: 396120 -87.2025 -55.6377 -182.79 -73.2308 236.759 -95.1637 -2.84116 -45.6876 -146.312 GPRESSAVG: 396120 -83.7707 -58.5861 -174.653 -76.7371 233.541 -91.8969 -7.55663 -47.9383 -147.483 TIMING: 396120 CPU: 1199.15, 0.00290453/step Wall: 1199.15, 0.00290453/step, 0.0838117 hours remaining, 207.980469 MB of memory in use. ENERGY: 396120 754.7730 2030.7778 1992.4520 111.9389 -206425.6899 18048.5519 116.2200 0.0000 34275.8136 -149095.1628 299.3392 -183370.9764 -149001.1614 298.8320 62.9595 99.7500 556846.6908 1.0817 0.7626 PRESSURE: 396160 -100.135 -108.651 42.2536 -137.472 -21.7277 -7.85351 46.2156 -19.9391 -46.5572 GPRESSURE: 396160 -86.6747 -94.5646 17.5909 -58.9808 28.1428 48.593 79.2742 33.1343 -16.9301 PRESSAVG: 396160 -108.29 -45.922 -140.579 -70.9985 153.447 -49.3596 -60.3146 -67.9884 -72.823 GPRESSAVG: 396160 -111.665 -53.8726 -143.047 -38.045 158.798 -52.8225 -50.433 -62.7017 -74.3807 TIMING: 396160 CPU: 1199.27, 0.00290489/step Wall: 1199.27, 0.00290489/step, 0.0837899 hours remaining, 207.980469 MB of memory in use. ENERGY: 396160 746.7087 2077.5822 1972.8295 106.5410 -206460.7641 18038.8574 115.4263 0.0000 34279.1079 -149123.7111 299.3680 -183402.8190 -149026.4117 298.4929 -56.1401 -25.1540 557375.6672 -9.2220 -9.0828 PRESSURE: 396200 -47.5133 16.7761 83.294 48.9771 -184.824 -202.065 -73.4795 -73.258 -112.613 GPRESSURE: 396200 20.2742 -65.2733 59.1494 50.1276 -168.735 -193.756 -48.2038 -78.3817 -80.5026 PRESSAVG: 396200 -61.5732 -80.2537 39.2007 -81.8809 100.157 -195.974 -29.8959 -133.031 -61.1937 GPRESSAVG: 396200 -60.5319 -75.1495 40.1126 -105.122 91.9631 -195.928 -35.7627 -127.833 -54.7434 TIMING: 396200 CPU: 1199.38, 0.00290633/step Wall: 1199.38, 0.00290633/step, 0.0837992 hours remaining, 207.980469 MB of memory in use. ENERGY: 396200 699.0749 2037.7731 1975.1659 110.2897 -206104.6575 17630.9019 125.3836 0.0000 34487.8140 -149038.2544 301.1907 -183526.0684 -148943.1199 299.5666 -114.9835 -76.3210 557481.1846 -7.5366 -7.7707 PRESSURE: 396240 247.191 -105.337 287.967 -11.322 431.038 -174.517 44.9404 -41.2666 205.475 GPRESSURE: 396240 249.963 -118.933 286.581 -18.8134 476.158 -151.376 43.8308 -63.3566 270.051 PRESSAVG: 396240 8.37898 -82.9555 191.304 -19.102 51.9443 -148.708 -39.3058 -2.64895 -19.7728 GPRESSAVG: 396240 8.31188 -78.0563 182.318 -16.2951 60.9499 -146.405 -42.1218 -7.08706 -27.2273 TIMING: 396240 CPU: 1199.5, 0.00293194/step Wall: 1199.5, 0.00293194/step, 0.084505 hours remaining, 207.980469 MB of memory in use. ENERGY: 396240 710.3583 2105.6862 1987.8941 120.5169 -206932.6808 18388.6973 117.9737 0.0000 34470.3189 -149031.2353 301.0379 -183501.5542 -148936.6573 299.7399 294.5680 332.0573 555540.4964 13.5168 14.0115 PRESSURE: 396280 -11.6307 40.3021 121.345 142.689 317.128 -206.519 63.2156 -113.497 -183.297 GPRESSURE: 396280 24.1995 83.6674 18.3008 72.1048 359.15 -147.385 90.7631 -99.103 -151.14 PRESSAVG: 396280 13.6952 -36.5195 140.723 61.17 252.046 -69.0468 -15.6713 36.928 -215.463 GPRESSAVG: 396280 16.3477 -44.765 137.278 65.8937 249.03 -65.4614 -14.472 41.0919 -215.679 TIMING: 396280 CPU: 1199.62, 0.00291257/step Wall: 1199.62, 0.00291257/step, 0.0839143 hours remaining, 207.980469 MB of memory in use. ENERGY: 396280 706.7853 2022.1986 1955.3279 116.5399 -206347.4809 17861.0840 115.5469 0.0000 34441.6668 -149128.3315 300.7876 -183569.9983 -149034.2682 299.8737 40.7336 77.4034 555726.3177 16.7595 16.5665 LDB: ============= START OF LOAD BALANCING ============== 1203.03 LDB: ============== END OF LOAD BALANCING =============== 1203.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1203.03 PRESSURE: 396320 152.773 103.55 -123.595 183.753 -102.158 70.9675 -33.8381 12.8801 -296.031 GPRESSURE: 396320 161.522 161.411 -85.6885 72.1906 -55.5438 60.2381 27.8387 83.2479 -233.296 PRESSAVG: 396320 128.093 4.44742 -27.3872 97.3229 59.3086 -47.6233 1.50219 -10.8034 -61.4671 GPRESSAVG: 396320 126.117 2.66749 -26.8683 89.1244 59.2577 -49.294 8.20198 -15.0495 -59.5659 TIMING: 396320 CPU: 1199.74, 0.00297406/step Wall: 1199.74, 0.00297406/step, 0.0856528 hours remaining, 206.488281 MB of memory in use. ENERGY: 396320 741.5852 2049.3523 1993.0355 127.5603 -205954.9321 17649.6749 115.0817 0.0000 34213.8250 -149064.8172 298.7978 -183278.6422 -148961.5018 299.4973 -81.8053 -42.4392 556147.5836 41.9783 41.9362 PRESSURE: 396360 63.5818 -5.70313 -143.895 41.3369 78.2699 -161.999 -4.41405 -283.4 231.719 GPRESSURE: 396360 57.8685 28.1714 -163.304 63.5609 125.489 -107.058 -22.5067 -245.56 297.952 PRESSAVG: 396360 -55.6094 -102.975 -222.229 -38.9059 -46.6139 64.2429 -92.9828 -24.9756 113.666 GPRESSAVG: 396360 -58.395 -97.8796 -213.12 -34.0932 -45.6042 67.4814 -94.5938 -26.2002 115.188 TIMING: 396360 CPU: 1199.85, 0.00298199/step Wall: 1199.85, 0.00298199/step, 0.0858482 hours remaining, 206.757812 MB of memory in use. ENERGY: 396360 759.7995 2013.9507 1977.2732 116.2179 -206262.8468 17840.9068 119.3389 0.0000 34296.1615 -149139.1982 299.5169 -183435.3597 -149046.1132 299.2922 124.5237 160.4368 555361.2755 3.8141 3.7297 LDB: ============= START OF LOAD BALANCING ============== 1203.32 LDB: Largest compute 4820 load 0.029750 is 25.2% of average load 0.117911 LDB: Average compute 0.001722 is 1.5% of average load 0.117911 LDB: TIME 1203.32 LOAD: AVG 0.117911 MAX 0.161512 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.758 MB LDB: TIME 1203.32 LOAD: AVG 0.117911 MAX 0.161512 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.797 MB LDB: TIME 1203.33 LOAD: AVG 0.117911 MAX 0.161512 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.797 MB LDB: ============== END OF LOAD BALANCING =============== 1203.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1203.33 PRESSURE: 396400 -54.4733 106.053 40.6512 105.832 -160.541 39.8173 124.387 -43.8732 -83.8619 GPRESSURE: 396400 2.74827 151.183 -96.7403 19.2293 -190.01 36.5845 156.594 -84.0146 -6.02786 PRESSAVG: 396400 -41.7844 -72.5478 -134.575 -55.2691 -72.3411 39.3088 -17.5565 -74.1019 -31.386 GPRESSAVG: 396400 -38.5676 -80.5364 -136.683 -50.2899 -74.5284 43.5415 -35.2071 -80.3884 -32.6857 TIMING: 396400 CPU: 1199.98, 0.00313729/step Wall: 1199.98, 0.00313729/step, 0.0902841 hours remaining, 208.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 396400 759.2945 2052.5281 1971.2201 115.8531 -205989.2915 17771.9714 122.3837 0.0000 34032.7645 -149163.2760 297.2166 -183196.0405 -149069.2770 299.4642 -99.6255 -64.4300 555889.1010 -48.5038 -48.5939 PRESSURE: 396440 -52.8829 -19.2128 57.5219 21.9471 104.796 -71.9718 77.4113 -48.5123 244.99 GPRESSURE: 396440 10.302 20.767 166.271 -6.54947 139.543 -97.1498 56.4646 -4.21692 254.614 PRESSAVG: 396440 -86.0305 19.667 24.2125 45.9127 -39.0731 46.6395 79.4662 18.2833 72.0864 GPRESSAVG: 396440 -91.9137 28.9941 20.9913 32.7242 -40.7418 31.8041 94.6086 29.4299 79.8187 TIMING: 396440 CPU: 1200.1, 0.00288485/step Wall: 1200.1, 0.00288486/step, 0.0829877 hours remaining, 208.132812 MB of memory in use. ENERGY: 396440 709.4314 2046.4014 1953.7217 105.0770 -206333.6001 17955.5513 118.7492 0.0000 34269.9826 -149174.6855 299.2883 -183444.6680 -149072.2658 298.2973 98.9677 134.8196 555168.9101 -17.6724 -17.6123 PRESSURE: 396480 7.79544 -162.297 18.9127 -108.475 -160.017 -155.179 3.87308 -104.171 -203.91 GPRESSURE: 396480 40.4147 -134.995 36.1498 -119.158 -115.75 -102.58 10.4567 -166.152 -181.201 PRESSAVG: 396480 103.774 14.5511 -78.262 54.1944 2.17689 -99.2528 -89.5244 -75.5632 2.38903 GPRESSAVG: 396480 110.444 6.31407 -70.7045 60.874 4.28197 -103.108 -97.4401 -80.8452 -6.68703 TIMING: 396480 CPU: 1200.21, 0.00291158/step Wall: 1200.21, 0.00291158/step, 0.0837242 hours remaining, 208.132812 MB of memory in use. ENERGY: 396480 693.8046 2034.9283 1996.7662 113.1523 -205863.0170 17551.4957 108.6663 0.0000 34254.1942 -149110.0093 299.1504 -183364.2035 -149011.8000 299.3502 -118.7107 -85.5122 555232.9239 36.1133 36.0128 PRESSURE: 396520 270.908 -138.263 -180.679 -76.0982 -51.7713 -67.2949 -135.882 141.968 -137.011 GPRESSURE: 396520 279.612 -130.501 -261.697 -64.6289 -63.6854 -132.5 -1.3718 132.457 -24.3279 PRESSAVG: 396520 3.59104 -207.367 -58.9622 -144.668 -49.208 -200.821 -36.3099 -37.1357 -10.2037 GPRESSAVG: 396520 3.84431 -211.189 -75.7331 -136.506 -57.3739 -186.147 -28.0779 -42.0334 -1.22348 TIMING: 396520 CPU: 1200.33, 0.00287426/step Wall: 1200.33, 0.00287426/step, 0.0826189 hours remaining, 208.132812 MB of memory in use. ENERGY: 396520 725.8160 2102.1541 1989.8111 101.3299 -206133.5299 17685.0548 109.4312 0.0000 34250.5375 -149169.3952 299.1185 -183419.9327 -149081.2801 299.8844 27.3752 63.8662 555354.3190 -18.6069 -18.2510 PRESSURE: 396560 106.934 -195.809 -209.776 -197.311 116.576 -171.386 -111.974 12.0612 -59.8912 GPRESSURE: 396560 98.3318 -234.134 -198.43 -114.312 140.43 -188.241 -114.889 -36.5666 28.6911 PRESSAVG: 396560 123.427 -110.132 -207.784 -68.6832 65.2864 -242.489 -145.021 -32.9198 -150.32 GPRESSAVG: 396560 122.83 -101.649 -208.31 -76.968 70.2003 -241.234 -137.084 -30.5916 -153.52 TIMING: 396560 CPU: 1200.44, 0.00288912/step Wall: 1200.44, 0.00288912/step, 0.083014 hours remaining, 208.132812 MB of memory in use. ENERGY: 396560 729.7385 2042.5200 1959.1016 107.1774 -206484.6731 18015.1459 133.4649 0.0000 34285.0982 -149212.4266 299.4203 -183497.5248 -149119.2031 299.1180 54.5396 89.1510 555470.1173 12.7976 13.1701 PRESSURE: 396600 -50.9608 -73.9839 -126.945 -115.948 -65.4141 -178.665 -59.5046 -57.0519 -370.835 GPRESSURE: 396600 -46.5573 -29.3113 -100.412 -106.747 -49.2177 -199.025 -62.4615 -59.2757 -281.915 PRESSAVG: 396600 183.085 -52.9218 -121.087 -84.299 0.0606804 -104.776 -37.9462 30.8061 -291.199 GPRESSAVG: 396600 183.685 -58.7621 -119.468 -81.5462 -3.70217 -113.888 -40.2342 36.7928 -287.65 TIMING: 396600 CPU: 1200.56, 0.00293879/step Wall: 1200.56, 0.00293879/step, 0.0844086 hours remaining, 208.132812 MB of memory in use. ENERGY: 396600 742.1939 2027.6455 1970.2632 115.7648 -206276.0422 17851.6044 128.0752 0.0000 34268.7808 -149171.7144 299.2778 -183440.4953 -149072.0575 298.9455 -162.4035 -125.8966 555836.0619 -36.0178 -35.8888 PRESSURE: 396640 42.1878 -86.1643 -30.627 -111.409 239.043 48.1802 -28.7828 141.224 -6.30194 GPRESSURE: 396640 115.396 -94.2478 -15.7546 -105.404 283.4 72.8779 -51.53 149.242 -25.5622 PRESSAVG: 396640 6.33857 -75.6129 -106.812 -107.557 150.854 -125.498 -66.5435 -11.4293 -133.265 GPRESSAVG: 396640 3.32838 -74.8127 -104.843 -98.2658 157.635 -124.545 -66.0041 -20.529 -136.342 TIMING: 396640 CPU: 1200.68, 0.00291661/step Wall: 1200.68, 0.00291661/step, 0.0837392 hours remaining, 208.132812 MB of memory in use. ENERGY: 396640 750.7279 2056.5720 1975.3626 113.9914 -206531.8530 18036.4207 122.5546 0.0000 34313.6413 -149162.5825 299.6696 -183476.2238 -149061.6507 299.8988 91.6430 124.4112 554825.6673 7.9758 8.2070 PRESSURE: 396680 177.976 8.90148 -247.31 -1.02222 -36.4054 35.6068 -269.94 51.8533 -109.93 GPRESSURE: 396680 267.965 -65.4492 -228.611 72.7614 -26.3763 -11.7596 -353.35 -12.6747 -108.425 PRESSAVG: 396680 61.6595 22.0658 -68.5933 5.99053 -4.24997 62.8543 -80.8424 106.113 -25.2283 GPRESSAVG: 396680 65.8548 28.5079 -62.4795 -0.976084 -6.88718 66.0236 -82.859 108.589 -26.4502 TIMING: 396680 CPU: 1200.79, 0.0029194/step Wall: 1200.79, 0.0029194/step, 0.0837868 hours remaining, 208.132812 MB of memory in use. ENERGY: 396680 724.2464 2034.4975 1965.4609 112.4169 -205882.5107 17593.7916 121.4254 0.0000 34103.7006 -149226.9714 297.8361 -183330.6720 -149127.0206 299.3364 10.5471 44.3877 555647.7856 10.7271 10.8391 PRESSURE: 396720 -213.442 161.036 77.2132 158.728 -101.372 24.7795 79.0875 -43.2089 161.732 GPRESSURE: 396720 -159.871 198.613 34.6386 164.601 -77.6899 4.82743 86.7599 -67.8527 178.202 PRESSAVG: 396720 -3.83254 14.2537 26.4421 -7.40769 -8.78087 -13.767 23.0383 -39.7275 -37.4286 GPRESSAVG: 396720 -9.91944 1.3558 26.0467 -4.73538 -7.19332 -13.92 13.1652 -39.7016 -33.2659 TIMING: 396720 CPU: 1200.91, 0.00292037/step Wall: 1200.91, 0.00292037/step, 0.0837823 hours remaining, 208.132812 MB of memory in use. ENERGY: 396720 719.8062 2055.9077 1965.1862 114.5181 -206075.2335 17666.8658 120.3082 0.0000 34265.5402 -149167.1010 299.2495 -183432.6413 -149066.6662 298.7572 -51.0273 -19.7863 555673.0948 -16.6807 -16.7929 PRESSURE: 396760 277.753 54.3634 123.389 91.833 208.491 51.7677 86.6066 -12.3734 63.4024 GPRESSURE: 396760 284.643 55.1058 190.953 103.007 247.844 113.881 60.3052 19.5647 125.521 PRESSAVG: 396760 -20.0796 101.874 104.753 117.79 -51.8462 114.074 83.6153 46.5091 65.0911 GPRESSAVG: 396760 -23.4625 117.949 106.593 107.307 -50.2479 104.868 94.7317 54.9105 66.2393 TIMING: 396760 CPU: 1201.03, 0.00292498/step Wall: 1201.03, 0.00292498/step, 0.0838818 hours remaining, 208.132812 MB of memory in use. ENERGY: 396760 752.6946 2068.8279 1948.9268 96.7816 -206365.6110 18090.1976 121.4794 0.0000 34183.3604 -149103.3426 298.5318 -183286.7030 -149007.6194 299.5008 183.2155 219.3361 554828.0147 -2.2783 -2.4904 PRESSURE: 396800 -78.9573 109.296 84.1951 190.768 -56.1431 72.4129 -31.6799 27.2105 30.8242 GPRESSURE: 396800 -51.7367 45.8621 64.9277 163.738 -27.4878 124.256 -97.957 -115.138 66.7541 PRESSAVG: 396800 -29.994 80.9565 110.147 144.371 0.0660007 -62.2819 30.4756 -114.575 59.6444 GPRESSAVG: 396800 -25.1109 72.9249 106.391 166.245 -4.43718 -47.7108 26.8928 -122.635 59.6772 TIMING: 396800 CPU: 1201.15, 0.00295379/step Wall: 1201.15, 0.00295379/step, 0.0846753 hours remaining, 208.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 396800 715.9091 2042.7642 1972.8867 116.9965 -206244.5791 17862.5614 122.6076 0.0000 34319.8821 -149090.9715 299.7241 -183410.8536 -148993.2733 299.4983 -34.7588 -4.1568 555667.1013 9.9055 10.0431 PRESSURE: 396840 -125.752 38.5311 -3.72245 71.9741 13.7478 157.005 -91.0716 155.697 111.279 GPRESSURE: 396840 -135.374 64.5936 -60.0081 52.0347 36.6981 196.748 -2.10363 123.022 191.733 PRESSAVG: 396840 -29.7995 108.963 62.0435 173.384 -85.7858 54.2355 -43.1355 14.5034 105.86 GPRESSAVG: 396840 -27.9757 105.597 66.0137 158.203 -81.1392 51.0723 -47.8125 11.2392 99.6647 TIMING: 396840 CPU: 1201.26, 0.00295618/step Wall: 1201.26, 0.00295618/step, 0.0847111 hours remaining, 208.132812 MB of memory in use. ENERGY: 396840 731.0679 2099.8939 1978.7073 100.9166 -206074.0837 17690.5957 125.0910 0.0000 34309.7318 -149038.0796 299.6354 -183347.8114 -148939.0580 298.7186 -0.2417 31.0192 554953.6869 -3.2416 -3.1501 PRESSURE: 396880 -246.352 -4.2131 51.4224 -22.6313 -264.774 -22.7661 -17.6158 -26.7771 -63.4604 GPRESSURE: 396880 -186.239 33.9461 72.3292 23.8373 -218.574 -16.5963 -36.1654 34.5668 -73.2491 PRESSAVG: 396880 101.557 -47.2036 38.2898 -31.6071 -39.5578 54.6945 -20.3774 65.8671 28.4799 GPRESSAVG: 396880 107.583 -43.138 32.1446 -34.769 -40.3806 50.8669 -25.1808 76.5328 22.5266 TIMING: 396880 CPU: 1201.38, 0.00295897/step Wall: 1201.38, 0.00295897/step, 0.084758 hours remaining, 208.132812 MB of memory in use. ENERGY: 396880 724.8281 2092.2483 1971.0410 116.6196 -205576.6707 17282.9717 119.5211 0.0000 34236.4721 -149032.9689 298.9956 -183269.4410 -148944.4868 299.7906 -191.5286 -159.3540 556129.6022 30.1598 29.9096 PRESSURE: 396920 -134.324 11.4115 59.432 -20.9461 0.898654 -94.3177 -7.71573 -119.099 -157.123 GPRESSURE: 396920 -118.879 -21.1025 61.6149 -108.02 62.2722 -162.447 -93.4226 -178.391 -135.655 PRESSAVG: 396920 -44.2777 33.6595 14.6782 4.41952 99.0893 -48.8319 -75.2568 -70.4436 -82.9652 GPRESSAVG: 396920 -52.6293 24.0145 23.7308 6.94566 100.879 -49.017 -79.0567 -69.7694 -77.3241 TIMING: 396920 CPU: 1201.5, 0.00293441/step Wall: 1201.5, 0.00293441/step, 0.0840219 hours remaining, 208.132812 MB of memory in use. ENERGY: 396920 758.9211 1996.0257 1997.8873 120.9870 -205706.8182 17378.1739 113.4175 0.0000 34337.9079 -149003.4977 299.8815 -183341.4056 -148903.0599 299.6433 -96.8495 -64.0873 554918.4368 -9.3845 -9.6914 PRESSURE: 396960 -371.781 25.1967 -129.364 -38.5942 -41.9766 100.72 -103.119 155.918 -320.459 GPRESSURE: 396960 -339.495 59.9293 -140.728 -45.1718 -2.53797 69.0492 -65.9916 161.851 -288.374 PRESSAVG: 396960 -37.3672 23.7281 -78.9693 -30.7974 103.42 5.33455 -98.4548 28.591 -63.7965 GPRESSAVG: 396960 -32.7667 31.7608 -89.2231 -38.8773 101.225 1.41869 -84.5975 30.671 -65.7218 TIMING: 396960 CPU: 1201.62, 0.00293006/step Wall: 1201.62, 0.00293006/step, 0.0838649 hours remaining, 208.132812 MB of memory in use. ENERGY: 396960 762.5572 2086.0362 1954.6024 121.3084 -205791.6177 17446.0521 120.8900 0.0000 34420.1706 -148880.0007 300.5999 -183300.1713 -148786.7894 300.2797 -244.7388 -210.1355 555799.7051 0.7520 0.9123 PRESSURE: 397000 88.0239 -17.8953 -306.569 -64.196 85.0024 245.575 -164.307 335.278 -141.625 GPRESSURE: 397000 113.809 -40.7008 -346.069 -44.4133 77.469 234.925 -145.439 343.472 -62.6708 PRESSAVG: 397000 -1.24274 20.4376 -172.722 -26.2038 86.8933 26.1037 -85.9836 91.1264 -77.3194 GPRESSAVG: 397000 -3.9264 23.645 -173.815 -13.7217 85.2055 38.5634 -93.6515 72.4659 -73.0816 TIMING: 397000 CPU: 1201.73, 0.0029457/step Wall: 1201.73, 0.0029457/step, 0.0842798 hours remaining, 208.132812 MB of memory in use. ENERGY: 397000 721.3846 2055.8203 1977.6807 98.0985 -206246.3231 17814.3283 120.6137 0.0000 34577.5679 -148880.8290 301.9745 -183458.3970 -148783.5076 300.5390 10.4671 42.8690 554569.1813 2.7770 2.7325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 397000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 397000 WRITING COORDINATES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 397000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 397040 -25.4549 -46.5561 -108.475 -38.2858 -14.4354 10.2353 106.519 76.3912 -60.8239 GPRESSURE: 397040 63.2203 -148.793 -147.837 -27.2814 28.9335 34.0766 73.4711 74.8579 -74.4744 PRESSAVG: 397040 151.407 -40.3044 -233.398 -68.7342 -1.6735 63.3381 -46.8688 147.913 -31.5572 GPRESSAVG: 397040 151.226 -49.5758 -226.93 -64.3231 3.15314 53.4885 -50.8532 155.216 -35.7126 TIMING: 397040 CPU: 1201.92, 0.00457634/step Wall: 1201.92, 0.00457634/step, 0.130883 hours remaining, 208.257812 MB of memory in use. ENERGY: 397040 757.1896 2057.9405 1953.2798 118.4742 -206371.9783 17988.2892 125.0440 0.0000 34455.1705 -148916.5905 300.9056 -183371.7610 -148827.4143 299.8344 -33.5714 5.8931 554636.0883 39.3921 39.5554 PRESSURE: 397080 103.793 -102.202 -262.796 -59.75 -307.192 329.858 -46.4063 281.554 -169.48 GPRESSURE: 397080 72.4881 -148.681 -198.632 -91.486 -263.126 276.831 -127.746 286.943 -82.0695 PRESSAVG: 397080 146.764 -64.5499 -235.197 -31.6359 -95.2248 112.703 -3.12958 112.085 -172.397 GPRESSAVG: 397080 143.328 -55.7064 -235.674 -44.5285 -98.3134 117.132 1.1704 115.559 -168.364 TIMING: 397080 CPU: 1202.04, 0.00294322/step Wall: 1202.04, 0.00294322/step, 0.0841434 hours remaining, 208.257812 MB of memory in use. ENERGY: 397080 766.4584 2033.2180 1976.4074 118.2776 -206131.1164 17696.8190 118.5043 0.0000 34487.1861 -148934.2455 301.1852 -183421.4316 -148841.0623 300.5507 -124.2930 -90.9025 555673.2323 -40.2860 -41.1167 PRESSURE: 397120 229.169 -195.647 -150.234 -123.586 -384.763 220.486 -79.8069 130.957 48.4299 GPRESSURE: 397120 283.875 -194.236 -138.86 -129.901 -353.202 227.297 -107.716 173.436 60.6492 PRESSAVG: 397120 233.649 -96.7315 -237.449 -42.0474 -217.806 227.28 -96.6228 181.512 27.6248 GPRESSAVG: 397120 233.245 -95.1672 -246.384 -34.3381 -211.256 239.715 -94.2248 168.146 21.2222 TIMING: 397120 CPU: 1202.15, 0.0029443/step Wall: 1202.15, 0.0029443/step, 0.0841415 hours remaining, 208.257812 MB of memory in use. ENERGY: 397120 736.8043 2051.4876 1967.3448 117.4934 -206115.8713 17652.6074 105.6802 0.0000 34554.8548 -148929.5989 301.7761 -183484.4536 -148830.3763 301.1316 -35.7213 -2.8927 555068.6914 14.4894 14.4038 PRESSURE: 397160 81.4892 -27.2225 147.69 32.909 -194.478 83.6735 63.6603 -102.275 -55.3181 GPRESSURE: 397160 122.328 -134.846 134.606 65.3857 -231.894 135.963 48.7072 -47.7769 32.2406 PRESSAVG: 397160 53.5791 -91.2677 3.42862 -20.9632 -48.9395 201.299 -18.8283 50.7588 116.774 GPRESSAVG: 397160 60.1861 -86.9055 -3.65397 -32.9101 -53.6675 181.42 -16.3096 64.0315 113.412 TIMING: 397160 CPU: 1202.27, 0.00295318/step Wall: 1202.27, 0.00295318/step, 0.0843625 hours remaining, 208.257812 MB of memory in use. ENERGY: 397160 733.5994 2103.5470 1964.9835 117.2146 -205861.7061 17473.0173 122.2545 0.0000 34463.4840 -148883.6057 300.9782 -183347.0897 -148772.5053 301.1686 -56.1024 -25.7751 555569.5891 40.4713 39.9767 PRESSURE: 397200 -7.78642 -178.462 185.951 -182.32 -137.755 101.512 21.5089 -70.4835 59.7052 GPRESSURE: 397200 28.3838 -138.974 167.329 -206.688 -71.3112 -80.8442 -29.336 28.9625 65.0308 PRESSAVG: 397200 36.6873 -86.5821 10.8057 -61.764 -109.501 179.806 -114.716 -7.55363 132.084 GPRESSAVG: 397200 35.1513 -81.9535 17.3604 -51.2016 -112.117 176.226 -111.561 -2.28947 137.294 TIMING: 397200 CPU: 1202.39, 0.00292045/step Wall: 1202.39, 0.00292045/step, 0.0833949 hours remaining, 208.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 397200 767.5997 2031.3336 1951.1793 112.8888 -205933.9957 17634.2532 123.4116 0.0000 34332.6255 -148980.7039 299.8354 -183313.3294 -148886.9811 300.3722 -28.6121 7.3678 556340.0475 19.7569 20.1092 PRESSURE: 397240 -17.0151 -47.0486 119.352 -68.638 -77.8897 80.5041 -71.439 -38.0033 89.3745 GPRESSURE: 397240 -2.56568 -110.017 97.8714 -66.2904 -33.9971 39.4472 -52.8986 -66.185 114.619 PRESSAVG: 397240 41.9469 -0.0764234 186.614 -20.4434 -166.506 73.2423 7.09168 -66.6743 94.2142 GPRESSAVG: 397240 41.0705 -15.5438 191.834 -19.0514 -164.729 86.6088 6.19744 -64.1635 92.0486 TIMING: 397240 CPU: 1202.51, 0.00293457/step Wall: 1202.51, 0.00293457/step, 0.0837656 hours remaining, 208.257812 MB of memory in use. ENERGY: 397240 745.5419 2057.4559 1992.8676 110.4630 -205989.3953 17643.5230 120.5492 0.0000 34363.8625 -148955.1321 300.1082 -183318.9946 -148850.6887 299.8124 -1.8434 26.0188 556211.9647 -10.1149 -10.5367 PRESSURE: 397280 1.37498 -71.6376 218.679 -78.1261 -5.24507 -138.681 63.608 -182.273 265.845 GPRESSURE: 397280 58.7931 -104.424 170.185 1.43018 31.671 -308.554 38.1961 -103.241 274.67 PRESSAVG: 397280 -57.0749 -11.0354 229.449 -36.2206 -129.394 39.276 34.0621 -49.4816 207.776 GPRESSAVG: 397280 -54.0486 -7.70484 227.23 -39.7073 -127.73 26.9444 30.5239 -46.4844 203.246 TIMING: 397280 CPU: 1202.62, 0.00291777/step Wall: 1202.62, 0.00291777/step, 0.0832536 hours remaining, 208.257812 MB of memory in use. ENERGY: 397280 717.8410 2130.9297 1970.3873 109.9499 -206019.8461 17737.8682 116.6517 0.0000 34219.0854 -149017.1330 298.8438 -183236.2184 -148915.8251 299.6951 87.3251 121.7115 555811.0624 7.1026 7.1561 PRESSURE: 397320 211.093 13.8633 58.0726 62.7473 -167.07 -283.625 30.4543 -164.341 -36.7083 GPRESSURE: 397320 229.092 -26.1616 7.023 20.6255 -90.7662 -185.879 101.075 -244.252 -32.6787 PRESSAVG: 397320 13.5992 -20.5165 71.8437 1.91819 -4.48563 -160.691 -16.7759 -107.154 -26.7268 GPRESSAVG: 397320 6.2835 -24.8766 80.8142 15.5147 -1.52235 -153.038 -28.2745 -112.565 -22.2789 TIMING: 397320 CPU: 1202.74, 0.0029166/step Wall: 1202.74, 0.00291659/step, 0.0831878 hours remaining, 208.257812 MB of memory in use. ENERGY: 397320 701.8988 2091.4490 1974.4513 108.8646 -205771.9529 17488.6143 113.5905 0.0000 34379.8500 -148913.2343 300.2478 -183293.0843 -148813.1425 298.8221 2.4382 35.2157 556729.2509 -5.8711 -5.8392 PRESSURE: 397360 -108.664 -54.2215 -161.711 -17.3219 -216.977 -38.2827 -28.3437 136.284 -127.916 GPRESSURE: 397360 -50.2009 -54.9796 -160.172 38.9354 -164.428 -30.3657 36.764 108.688 -149.565 PRESSAVG: 397360 51.0989 -82.6862 -98.2414 -39.2072 -42.625 -184.079 -39.609 -41.1493 -27.1102 GPRESSAVG: 397360 59.0793 -79.5908 -102.229 -49.5386 -46.1984 -180.632 -29.7109 -43.6874 -31.5381 TIMING: 397360 CPU: 1202.86, 0.00292685/step Wall: 1202.86, 0.00292685/step, 0.0834478 hours remaining, 208.257812 MB of memory in use. ENERGY: 397360 731.8088 2054.6697 2001.3489 119.0765 -205743.3830 17468.9305 110.7925 0.0000 34371.2547 -148885.5013 300.1727 -183256.7560 -148783.3226 299.7751 -151.1857 -121.3980 557191.6917 -6.2121 -6.2191 PRESSURE: 397400 148.454 -90.992 -282.585 -56.2454 -174.269 -260.471 -112.169 -31.4287 85.8158 GPRESSURE: 397400 102.715 -88.3437 -279.798 -91.164 -151.814 -295.2 -67.822 -27.3571 205.801 PRESSAVG: 397400 115.871 -5.98937 -251.432 42.2155 -77.7177 -206.763 -91.9413 2.87528 28.1564 GPRESSAVG: 397400 112.396 -5.54373 -263.107 40.6982 -77.8052 -212.275 -81.4996 8.38187 31.5044 TIMING: 397400 CPU: 1202.97, 0.00297734/step Wall: 1202.97, 0.00297734/step, 0.0848543 hours remaining, 208.257812 MB of memory in use. ENERGY: 397400 733.9069 2078.3655 1983.9661 112.6299 -206141.7640 17806.5938 121.1205 0.0000 34377.2080 -148927.9733 300.2247 -183305.1813 -148830.3473 300.1059 20.0002 52.2339 557578.8200 22.1031 22.0317 PRESSURE: 397440 -0.711344 -77.3925 -220.429 -51.757 44.8465 -186.283 -64.9857 42.1062 91.021 GPRESSURE: 397440 62.2833 4.44195 -303.884 -41.1522 79.0784 -225.517 53.0905 95.2573 93.3503 PRESSAVG: 397440 -59.2093 -30.7354 -194.94 -5.65419 161.776 -145.853 -39.0965 104.206 -15.1206 GPRESSAVG: 397440 -52.7298 -31.6961 -190.159 -4.81968 157.48 -146.158 -56.3878 104.98 -17.1829 TIMING: 397440 CPU: 1203.09, 0.00289306/step Wall: 1203.09, 0.00289306/step, 0.08242 hours remaining, 208.257812 MB of memory in use. ENERGY: 397440 730.0278 2082.1857 1963.8372 116.9723 -206189.6501 17850.2028 117.3513 0.0000 34385.3023 -148943.7707 300.2954 -183329.0730 -148847.7525 299.9265 45.0520 78.2373 557540.3237 29.1488 29.1891 PRESSURE: 397480 -346.98 34.6361 -158.51 75.5819 -356.09 -44.4926 -148.02 90.2135 -308.639 GPRESSURE: 397480 -281.817 122.573 -130.528 -86.7097 -332.808 -142.704 -193.705 151.998 -294.766 PRESSAVG: 397480 -98.5953 39.1672 -134.103 74.6956 -15.3771 -71.5421 -55.7466 109.657 55.9137 GPRESSAVG: 397480 -102.295 36.4765 -128.351 83.3056 -13.2519 -64.3034 -55.5779 106.727 57.4172 TIMING: 397480 CPU: 1203.21, 0.00293236/step Wall: 1203.21, 0.00293236/step, 0.083507 hours remaining, 208.550781 MB of memory in use. ENERGY: 397480 734.0929 2126.9677 1957.8248 107.2933 -205510.6584 17267.7799 119.3767 0.0000 34168.3480 -149028.9751 298.4007 -183197.3231 -148930.6188 299.2321 -337.2362 -303.1303 558808.5831 -19.3529 -19.3767 PRESSURE: 397520 -199.219 55.5029 -93.7674 94.8691 -345.584 -88.1903 -86.7017 -31.6048 -275.049 GPRESSURE: 397520 -208.395 100.2 -9.50557 77.281 -255.196 -202.509 -214.194 -29.6849 -253.714 PRESSAVG: 397520 25.0406 -75.4067 -84.2392 -38.3192 -133.888 -46.6717 -72.353 47.7796 65.7137 GPRESSAVG: 397520 19.2017 -70.7624 -82.9773 -43.1542 -127.022 -59.3133 -71.0738 54.8274 64.7413 TIMING: 397520 CPU: 1203.32, 0.0029229/step Wall: 1203.32, 0.0029229/step, 0.0832051 hours remaining, 208.550781 MB of memory in use. ENERGY: 397520 721.8129 2090.9137 1964.1682 112.4941 -205585.9506 17302.4877 121.7997 0.0000 34312.0638 -148960.2105 299.6558 -183272.2743 -148865.2283 298.8021 -273.2841 -239.1016 558227.9236 -14.3778 -14.3596 PRESSURE: 397560 27.8477 -174.159 48.666 -111.951 -226.994 -13.986 -98.46 -97.9919 -358.146 GPRESSURE: 397560 54.5745 -142.688 47.6497 -185.739 -240.52 -58.7634 -80.0414 -62.0122 -280.695 PRESSAVG: 397560 16.8152 -21.9011 100.066 36.6572 18.8813 -10.2857 16.7387 -37.5927 -13.4697 GPRESSAVG: 397560 14.3277 -17.6063 103.923 36.1969 13.9717 -1.88523 19.0512 -55.4997 -6.4878 TIMING: 397560 CPU: 1203.44, 0.00294913/step Wall: 1203.44, 0.00294913/step, 0.0839192 hours remaining, 208.550781 MB of memory in use. ENERGY: 397560 731.9062 2106.9866 1967.4587 112.5674 -205747.4001 17513.5837 118.7831 0.0000 34244.8750 -148951.2394 299.0690 -183196.1143 -148849.4188 299.9678 -185.7642 -155.5471 558000.8140 7.4089 7.2706 PRESSURE: 397600 -130.968 70.3819 66.8019 77.0349 -208.491 217.32 -167.284 90.6085 114.327 GPRESSURE: 397600 -68.5091 -6.19727 144.866 61.9471 -163.63 223.51 -201.652 11.8987 102.291 PRESSAVG: 397600 12.5662 -110.902 107.46 -81.0777 -94.3076 43.1189 -92.1639 -76.2682 61.1453 GPRESSAVG: 397600 12.2278 -113.526 110.878 -84.6008 -86.5826 40.3276 -84.2339 -67.1701 53.6091 TIMING: 397600 CPU: 1203.56, 0.00293389/step Wall: 1203.56, 0.00293389/step, 0.083453 hours remaining, 208.660156 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: 397600 739.3666 2091.7218 1960.7193 114.1978 -205792.8791 17694.8189 111.3211 0.0000 34164.4792 -148916.2544 298.3669 -183080.7336 -148824.3189 299.5829 -75.0442 -43.2828 556608.5039 -6.8654 -6.9153 PRESSURE: 397640 225.637 -102.087 38.5817 -104.791 -113.829 103.413 -204.362 5.0598 -83.7997 GPRESSURE: 397640 225.539 -49.4029 33.3486 -99.1202 -78.7536 215.504 -147.59 9.34225 -27.0967 PRESSAVG: 397640 111.494 -24.8719 183.804 -32.0645 -55.1314 121.599 -65.1149 6.258 -68.8499 GPRESSAVG: 397640 116.113 -20.7866 165.34 -26.0365 -62.6137 127.418 -63.1907 15.9923 -66.4257 TIMING: 397640 CPU: 1203.68, 0.00290242/step Wall: 1203.68, 0.00290242/step, 0.0825254 hours remaining, 208.660156 MB of memory in use. ENERGY: 397640 742.7782 2042.4673 1952.6358 113.7664 -205830.3572 17678.4246 109.5296 0.0000 34222.9691 -148967.7861 298.8777 -183190.7553 -148869.1306 299.6741 9.3360 39.8964 556090.1517 -4.1623 -4.3087 PRESSURE: 397680 73.0427 -46.4611 -17.3469 -28.2368 105.788 -21.079 -112.413 -71.0851 -18.953 GPRESSURE: 397680 106.587 -51.9535 -106.387 -50.0542 151.064 -34.7242 -127.084 -50.8924 -6.86107 PRESSAVG: 397680 133.163 29.6648 76.248 47.974 -37.4876 58.9212 -90.7021 7.84072 84.4674 GPRESSAVG: 397680 130.544 29.6803 80.3194 44.4819 -40.6122 48.2419 -99.8738 6.87937 89.5965 TIMING: 397680 CPU: 1203.79, 0.00290265/step Wall: 1203.79, 0.00290265/step, 0.0824997 hours remaining, 208.660156 MB of memory in use. ENERGY: 397680 725.1466 2072.1795 1941.1696 110.1225 -206110.5163 17776.8183 115.1044 0.0000 34430.7225 -148939.2530 300.6921 -183369.9755 -148845.2459 300.1150 53.2925 83.5966 556693.6889 60.0476 59.8427 PRESSURE: 397720 -104.642 96.702 0.493923 90.5352 -23.3355 -44.1284 -82.3192 -111.235 -132.169 GPRESSURE: 397720 -60.8029 79.355 18.8208 110.003 -17.1131 29.4079 -74.9608 -141.471 -74.3505 PRESSAVG: 397720 -95.884 -16.2832 59.924 -14.6354 103.297 -12.3149 -21.8066 -85.0709 -123.054 GPRESSAVG: 397720 -90.3093 -18.84 61.9895 -23.9098 105.563 -1.15036 -21.0252 -90.6947 -129.379 TIMING: 397720 CPU: 1203.91, 0.00292992/step Wall: 1203.91, 0.00292992/step, 0.0832424 hours remaining, 208.660156 MB of memory in use. ENERGY: 397720 726.8823 2102.6901 2000.4223 116.5865 -206050.4926 17692.6118 119.5838 0.0000 34395.1484 -148896.5675 300.3814 -183291.7159 -148797.9639 300.2578 -86.7156 -50.7555 556613.8946 -38.5471 -38.0419 PRESSURE: 397760 -53.5008 -25.7854 -3.24657 -72.9975 48.2376 -56.4388 1.47266 -35.2403 35.8991 GPRESSURE: 397760 -31.7512 -0.916305 -62.6129 8.37098 89.7356 -35.5137 21.6576 -82.8388 66.3599 PRESSAVG: 397760 -1.67186 29.3398 -52.4677 2.92138 44.7292 20.3157 -103.512 -0.992084 -45.8755 GPRESSAVG: 397760 -4.84466 29.1653 -59.0932 11.3534 45.7895 14.0935 -93.6256 -2.68043 -44.3981 TIMING: 397760 CPU: 1204.03, 0.00296205/step Wall: 1204.03, 0.00296205/step, 0.0841223 hours remaining, 208.660156 MB of memory in use. ENERGY: 397760 714.7118 2092.6962 1973.4710 112.4955 -206210.4709 17813.0644 113.6375 0.0000 34465.1024 -148925.2922 300.9923 -183390.3945 -148823.9509 299.6225 10.2119 41.4481 557292.6302 -0.9394 -1.1511 PRESSURE: 397800 125.785 34.7097 -121.618 -21.1839 -11.8844 -84.3401 -20.3797 -15.4331 105.933 GPRESSURE: 397800 132.201 22.5237 -133.293 -26.425 3.32323 -139.333 34.6486 -28.5756 189.731 PRESSAVG: 397800 51.4506 33.1317 -50.6051 -18.8371 -55.8006 -83.2525 20.5103 -39.7667 55.1361 GPRESSAVG: 397800 58.1367 28.5427 -46.2032 -13.6549 -57.6791 -90.7313 21.0331 -40.9103 50.6287 TIMING: 397800 CPU: 1204.15, 0.0030223/step Wall: 1204.15, 0.0030223/step, 0.0857996 hours remaining, 208.660156 MB of memory in use. ENERGY: 397800 737.8838 2023.0666 2015.8524 113.3791 -206161.7509 17912.9227 112.6313 0.0000 34343.8914 -148902.1237 299.9337 -183246.0150 -148814.6206 299.7938 73.2779 108.4185 557087.4158 16.9287 17.0288 PRESSURE: 397840 -21.0947 -2.47634 -196.929 -49.7897 -231.2 58.0677 -138.049 158.233 29.3943 GPRESSURE: 397840 28.1929 -27.9971 -192.705 -30.8272 -198.975 -40.2634 -64.9971 237.924 43.5262 PRESSAVG: 397840 83.4232 -71.9164 13.2403 -125.636 -52.6848 -10.3804 96.5734 81.5542 80.7523 GPRESSAVG: 397840 80.8781 -76.3647 23.3276 -124.527 -53.5769 3.80897 84.7845 86.3873 83.2669 TIMING: 397840 CPU: 1204.27, 0.00296826/step Wall: 1204.27, 0.00296826/step, 0.0842327 hours remaining, 208.660156 MB of memory in use. ENERGY: 397840 756.6188 2041.2053 2003.1620 111.1724 -206057.6804 17803.9174 111.9505 0.0000 34338.7699 -148890.8841 299.8890 -183229.6540 -148797.9206 298.8558 -74.3002 -42.4187 557801.8898 37.1636 36.8561 PRESSURE: 397880 -5.35688 12.3896 -16.158 -2.71599 8.29986 198.001 5.30363 273.645 -386.2 GPRESSURE: 397880 30.9668 -80.4093 -29.747 10.6116 -40.7857 163.847 -19.4162 261.569 -260.627 PRESSAVG: 397880 -6.77417 53.9746 -89.904 16.2766 19.1744 56.9734 -58.5179 134.875 61.6401 GPRESSAVG: 397880 -8.93904 72.2257 -96.1183 8.87642 21.6055 39.0534 -49.9104 136.685 60.0327 TIMING: 397880 CPU: 1204.39, 0.00293795/step Wall: 1204.39, 0.00293795/step, 0.0833397 hours remaining, 208.660156 MB of memory in use. ENERGY: 397880 698.6444 2047.9869 1961.1570 110.7799 -206287.4485 17884.1481 119.8214 0.0000 34611.3160 -148853.5947 302.2692 -183464.9107 -148761.0709 300.8523 -127.7523 -90.1488 558129.6484 24.6801 24.2331 PRESSURE: 397920 -327.434 151.905 29.0804 185.511 -375.854 17.3466 29.3743 56.0967 -471.657 GPRESSURE: 397920 -309.904 55.5087 46.0756 232.946 -302.455 -62.0887 -24.8088 21.0772 -463.999 PRESSAVG: 397920 4.83077 97.7763 -25.842 115.412 -51.1296 51.5332 -9.55802 121.764 -118.271 GPRESSAVG: 397920 6.39812 81.2471 -24.8433 122.375 -54.8021 60.2572 -16.4672 114.822 -115.663 TIMING: 397920 CPU: 1204.5, 0.00291104/step Wall: 1204.5, 0.00291104/step, 0.0825443 hours remaining, 208.660156 MB of memory in use. ENERGY: 397920 734.8073 2118.0862 1995.4700 112.4912 -205872.1799 17511.4905 118.7885 0.0000 34442.8045 -148838.2417 300.7976 -183281.0462 -148740.9873 301.0447 -391.6485 -358.7859 558959.6499 -54.8565 -54.6890 PRESSURE: 397960 -17.9642 44.2698 -26.9297 60.2602 256.982 -50.8791 -69.7293 -61.5898 74.7706 GPRESSURE: 397960 53.6655 -7.44323 10.4676 80.5391 235.12 -81.945 -123.304 -6.69188 119.227 PRESSAVG: 397960 3.07198 82.3264 -67.106 115.544 148.007 -46.1078 -94.1405 -24.8352 -58.7857 GPRESSAVG: 397960 -2.05174 91.8981 -66.2842 112.107 155.979 -32.287 -94.2757 -23.9569 -62.1063 TIMING: 397960 CPU: 1204.62, 0.00291938/step Wall: 1204.62, 0.00291938/step, 0.0827482 hours remaining, 208.660156 MB of memory in use. ENERGY: 397960 753.2462 2047.7398 1986.9542 112.7959 -206372.7170 18071.7074 112.7687 0.0000 34509.6545 -148777.8504 301.3814 -183287.5049 -148681.3895 301.2246 104.5963 136.0043 556496.9618 30.7644 30.6069 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 398000 WRITING COORDINATES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 398000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 398000 -30.4996 -65.7017 137.695 -31.0417 162.042 35.3879 68.3537 -83.5371 29.233 GPRESSURE: 398000 11.4512 -55.5963 141.274 41.7637 200.916 64.9109 48.2552 -133.057 48.8802 PRESSAVG: 398000 -152.556 0.209964 43.4179 21.5423 158.209 -72.3889 -8.70919 -142.685 87.7064 GPRESSAVG: 398000 -149.397 -5.85856 46.2367 25.8057 149.778 -77.8259 -6.42473 -151.571 93.4328 TIMING: 398000 CPU: 1204.88, 0.0066385/step Wall: 1204.88, 0.0066385/step, 0.188091 hours remaining, 208.660156 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: 398000 718.0163 2056.6722 1975.5999 113.6850 -206080.7436 17893.8118 109.3036 0.0000 34366.9408 -148846.7140 300.1350 -183213.6548 -148743.1645 300.1370 53.5917 87.0826 556938.5004 31.1199 31.2713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 398000 PRESSURE: 398040 -97.9514 33.9858 -98.4661 39.5206 124.14 39.5381 -161.997 -77.5279 -117.702 GPRESSURE: 398040 -49.7604 48.1531 -67.8432 -28.0916 99.2771 -41.6904 -183.778 -69.6688 -36.0581 PRESSAVG: 398040 -63.1465 51.6588 110.237 74.5861 62.9588 -0.93902 53.3874 -142.002 -77.279 GPRESSAVG: 398040 -65.5132 61.2902 99.0918 66.825 69.7656 -18.6533 53.8855 -126.323 -81.5152 TIMING: 398040 CPU: 1205.08, 0.00493547/step Wall: 1205.08, 0.00493548/step, 0.139784 hours remaining, 208.660156 MB of memory in use. ENERGY: 398040 727.6514 2078.2077 1958.2813 115.9121 -205909.4283 17702.4705 113.0888 0.0000 34362.7701 -148851.0465 300.0986 -183213.8166 -148760.6204 300.1370 -30.5045 4.4862 556723.4108 -25.8222 -25.7543 PRESSURE: 398080 153.374 -127.263 45.4486 -173.952 -398.914 53.0049 38.0263 37.9517 -210.179 GPRESSURE: 398080 182.39 -107.775 50.2977 -235.5 -386.001 46.1115 -14.7309 15.3419 -149.241 PRESSAVG: 398080 40.0101 -55.3987 91.1771 -82.3977 4.79449 -14.8381 46.5741 -70.7637 -7.26191 GPRESSAVG: 398080 33.011 -48.7983 90.565 -77.6536 4.20287 -1.26811 37.8994 -80.6976 0.696224 TIMING: 398080 CPU: 1205.2, 0.00296692/step Wall: 1205.2, 0.00296692/step, 0.0839969 hours remaining, 208.660156 MB of memory in use. ENERGY: 398080 713.7264 2067.1641 1954.3590 114.4086 -205491.8182 17561.7988 113.5774 0.0000 34083.2828 -148883.5012 297.6578 -182966.7840 -148782.2951 299.5826 -151.9062 -117.6176 557672.7266 12.5142 12.6367 PRESSURE: 398120 196.994 54.3332 -131.772 -57.1199 306.436 86.4282 -199.998 100.01 41.8946 GPRESSURE: 398120 208.059 65.8783 -165.079 -63.6273 313.595 125.115 -222.508 42.2117 125.883 PRESSAVG: 398120 -8.75534 -4.03787 -58.7983 -85.0859 18.9029 80.1115 -86.7449 80.9723 -35.5732 GPRESSAVG: 398120 -0.549201 -20.2125 -63.9531 -87.674 13.6035 76.6511 -73.8514 83.775 -38.4239 TIMING: 398120 CPU: 1205.32, 0.00290546/step Wall: 1205.32, 0.00290546/step, 0.0822245 hours remaining, 208.660156 MB of memory in use. ENERGY: 398120 707.9238 2035.9478 1958.1327 100.4046 -206261.8558 18106.7718 118.5780 0.0000 34234.4037 -148999.6933 298.9776 -183234.0971 -148904.5152 299.0376 181.7748 215.8456 556422.0483 -8.4752 -8.4565 PRESSURE: 398160 288.424 55.554 150.138 -87.819 36.1566 176.035 49.0367 109.287 4.59412 GPRESSURE: 398160 335.404 55.2401 72.3878 -141.261 61.0473 232.663 59.5754 80.4714 48.1096 PRESSAVG: 398160 157.451 -29.8343 52.0965 -148.184 25.7311 117.145 -41.6915 95.1735 9.4404 GPRESSAVG: 398160 153.004 -24.4385 52.0204 -147.131 28.5804 119.181 -41.2146 95.9775 10.3455 TIMING: 398160 CPU: 1205.43, 0.00292153/step Wall: 1205.43, 0.00292153/step, 0.0826468 hours remaining, 208.660156 MB of memory in use. ENERGY: 398160 726.7722 2097.7001 1985.1833 101.8210 -206384.8194 18067.3658 127.3446 0.0000 34336.5048 -148942.1276 299.8692 -183278.6324 -148852.1512 299.4330 109.7250 148.1869 556842.3886 64.2075 63.9767 PRESSURE: 398200 -307.17 140.537 -7.37668 -23.2319 -52.953 215.081 -34.5702 108.96 -174.384 GPRESSURE: 398200 -257.685 226.141 -20.5724 -59.381 -66.0766 121.622 -14.9853 88.607 -120.161 PRESSAVG: 398200 -57.7782 163.166 10.0357 -5.40362 118.386 102.719 -57.8234 16.2426 3.43027 GPRESSAVG: 398200 -50.6977 162.516 18.0108 -6.21773 114.33 100.999 -63.8971 20.7386 -1.04488 TIMING: 398200 CPU: 1205.55, 0.00290488/step Wall: 1205.55, 0.00290488/step, 0.0821435 hours remaining, 208.660156 MB of memory in use. ENERGY: 398200 733.7171 2112.3861 1967.8394 108.6898 -205794.2291 17603.3586 114.6266 0.0000 34220.3180 -148933.2935 298.8545 -183153.6115 -148841.0916 299.8807 -178.1687 -147.9741 557763.2727 21.3462 20.8624 PRESSURE: 398240 -145.032 -71.0545 -35.1707 -94.8101 167.222 244.494 -7.50798 185.2 126.696 GPRESSURE: 398240 -111.083 -128.932 -4.53876 46.2965 197.9 308.865 -40.6734 161.437 167.226 PRESSAVG: 398240 -262.794 76.4802 34.4626 -21.0825 58.1225 211.02 48.6824 121.143 64.6594 GPRESSAVG: 398240 -263.913 79.4142 29.5061 -24.0903 58.2041 219.636 59.5819 114.995 66.5247 TIMING: 398240 CPU: 1205.66, 0.0028796/step Wall: 1205.66, 0.0028796/step, 0.0813967 hours remaining, 208.660156 MB of memory in use. ENERGY: 398240 745.2652 2103.3767 1940.8801 96.5627 -205751.1075 17774.0068 104.2734 0.0000 33999.4147 -148987.3278 296.9253 -182986.7425 -148896.7967 298.7100 49.6284 84.6813 557228.7333 -46.6707 -46.3947 PRESSURE: 398280 -323.759 0.107731 179.649 90.3225 -140.201 -22.5706 232.688 -51.0503 -217.606 GPRESSURE: 398280 -328.276 -39.2776 120.882 82.7049 -109.982 -25.5489 278.925 -25.5672 -144.853 PRESSAVG: 398280 -59.4574 24.3644 63.4052 56.183 25.587 74.1915 83.792 17.9074 128.188 GPRESSAVG: 398280 -59.7076 15.8713 73.2604 57.3207 30.1242 71.0589 77.446 21.971 123.337 TIMING: 398280 CPU: 1205.78, 0.00295739/step Wall: 1205.78, 0.00295739/step, 0.0835627 hours remaining, 208.660156 MB of memory in use. ENERGY: 398280 725.8456 2083.9800 1955.4930 117.4207 -205894.0411 17483.1628 118.8844 0.0000 34403.4164 -149005.8382 300.4536 -183409.2546 -148905.6161 299.0378 -227.1889 -194.3705 557663.9124 31.4390 31.2513 PRESSURE: 398320 -77.1763 -123.546 37.7149 4.3197 283.691 -117.165 106.8 -129.398 -210.596 GPRESSURE: 398320 -8.27041 -127.874 0.374044 -20.3469 270.952 -112.328 71.3006 -87.6471 -169.488 PRESSAVG: 398320 -94.6494 -126.795 -66.2151 -6.07589 201.557 18.0678 9.13621 11.1173 -165.675 GPRESSAVG: 398320 -100.843 -125.695 -61.6499 4.87038 201.987 20.6331 6.76915 6.36041 -158.66 TIMING: 398320 CPU: 1205.9, 0.00296763/step Wall: 1205.9, 0.00296763/step, 0.083819 hours remaining, 208.660156 MB of memory in use. ENERGY: 398320 740.6256 2075.4068 1978.5391 108.0900 -206246.0676 17939.2719 127.0944 0.0000 34204.3601 -149072.6796 298.7152 -183277.0397 -148969.3024 298.9354 -1.3604 31.0644 556527.1402 -19.5890 -19.1719 PRESSURE: 398360 -301.251 -110.786 -36.8927 47.6033 -6.88631 -127.951 -131.73 -96.954 -244.669 GPRESSURE: 398360 -255.822 -84.6236 -30.0754 7.57875 17.9687 -105.895 -79.1623 -145.025 -229.473 PRESSAVG: 398360 -86.5235 -120.76 30.6666 22.9304 134.933 -26.2473 26.898 0.0737079 -12.7564 GPRESSAVG: 398360 -85.6986 -123.327 23.2369 22.8635 131.793 -26.1581 29.987 3.62354 -10.8608 TIMING: 398360 CPU: 1206.02, 0.00295439/step Wall: 1206.02, 0.00295439/step, 0.0834122 hours remaining, 208.660156 MB of memory in use. ENERGY: 398360 749.4169 2092.4613 1969.9760 114.6773 -205961.0280 17595.1966 127.2881 0.0000 34248.0511 -149063.9607 299.0967 -183312.0118 -148966.0024 299.1363 -184.2687 -155.7755 557125.9794 11.8845 11.7447 PRESSURE: 398400 4.98394 -125.574 220.02 -17.1782 -247.814 -5.31168 91.4235 80.5623 -331.725 GPRESSURE: 398400 2.30316 -110.246 211.031 -16.5729 -199.957 45.5083 83.8736 33.2714 -258.717 PRESSAVG: 398400 82.6909 -68.4577 145.553 76.844 71.6518 -149.192 26.9436 -100.754 -147.815 GPRESSAVG: 398400 85.5327 -60.9157 137.053 69.2584 69.1522 -157.469 27.3787 -92.1101 -146.104 TIMING: 398400 CPU: 1206.14, 0.00293333/step Wall: 1206.14, 0.00293333/step, 0.0827851 hours remaining, 208.660156 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: 398400 731.2574 2073.9786 1955.2482 111.5656 -205916.8164 17490.6543 119.0458 0.0000 34434.4490 -149000.6175 300.7246 -183435.0665 -148903.3886 299.8679 -191.5184 -152.1237 557310.2702 2.1761 2.8602 PRESSURE: 398440 -175.356 -114.628 201.388 -103.885 -31.378 40.0078 69.652 176.152 -170.009 GPRESSURE: 398440 -146.279 -101.195 262.803 -13.3301 -47.4246 102.466 52.4096 55.7667 -86.0558 PRESSAVG: 398440 -3.13101 55.8227 223.052 107.278 68.7286 -48.204 73.9312 62.897 -171.523 GPRESSAVG: 398440 -7.18848 56.8587 226.099 112.953 71.8937 -47.787 71.1846 57.4999 -169.676 TIMING: 398440 CPU: 1206.25, 0.00292688/step Wall: 1206.25, 0.00292688/step, 0.0825704 hours remaining, 208.660156 MB of memory in use. ENERGY: 398440 677.6231 2066.3087 1962.1351 114.5154 -205956.8166 17576.0970 121.8514 0.0000 34439.9644 -148998.3216 300.7728 -183438.2859 -148903.4642 300.2522 -125.5811 -93.2530 557448.2398 -35.3084 -34.9902 PRESSURE: 398480 46.7282 221.55 86.2647 139.433 -124.479 -121.886 77.5895 18.5788 -236.846 GPRESSURE: 398480 77.3283 162.427 63.9107 134.236 -106.564 -60.6778 65.6008 -13.4098 -180.312 PRESSAVG: 398480 -19.7289 79.6737 94.6159 38.6313 -31.2067 -135.064 26.5865 14.3388 -52.0185 GPRESSAVG: 398480 -12.2072 76.1853 99.9972 33.9242 -28.8256 -126.538 27.1267 10.908 -61.3331 TIMING: 398480 CPU: 1206.37, 0.00290805/step Wall: 1206.37, 0.00290805/step, 0.082007 hours remaining, 208.660156 MB of memory in use. ENERGY: 398480 732.1397 2096.8987 1961.6366 112.9561 -205915.8868 17737.1763 114.8716 0.0000 34167.7652 -148992.4426 298.3956 -183160.2078 -148892.1294 299.7763 -104.8655 -69.8492 556546.2932 -34.3180 -34.1220 PRESSURE: 398520 49.9305 148.66 -90.5398 31.0417 24.2499 -124.041 -30.0609 -81.6628 206.773 GPRESSURE: 398520 108.496 104.297 -131.961 98.8537 13.2371 -172.615 39.0459 -36.058 261.958 PRESSAVG: 398520 149.845 124.988 -1.86601 21.5004 8.30744 -0.379567 29.687 89.975 -58.6543 GPRESSAVG: 398520 142.198 118.343 -6.03712 25.4011 16.3946 -9.92409 24.7392 101.136 -57.4201 TIMING: 398520 CPU: 1206.49, 0.00291274/step Wall: 1206.49, 0.00291274/step, 0.0821069 hours remaining, 208.660156 MB of memory in use. ENERGY: 398520 769.6643 2068.3167 1971.5957 113.5862 -206154.2599 17890.0192 112.5436 0.0000 34286.8411 -148941.6930 299.4355 -183228.5340 -148847.6806 299.5769 93.6512 127.8971 555737.3437 33.1660 33.7241 PRESSURE: 398560 90.7737 28.279 -54.4503 -23.9441 80.3448 47.2115 -34.7247 66.0878 2.60416 GPRESSURE: 398560 80.1856 11.0584 -83.9209 -12.7939 124.419 98.2589 -45.1347 9.68037 66.9127 PRESSAVG: 398560 106.518 54.3673 -59.9841 -35.1206 -24.3258 -74.2676 -13.8178 -49.2426 46.2332 GPRESSAVG: 398560 112.525 58.5853 -58.0832 -40.2041 -30.1696 -72.8811 -19.0267 -59.827 45.2037 TIMING: 398560 CPU: 1206.6, 0.002911/step Wall: 1206.6, 0.002911/step, 0.0820254 hours remaining, 208.660156 MB of memory in use. ENERGY: 398560 730.2494 2125.1385 1979.5712 112.9951 -206146.2172 17848.6877 113.6538 0.0000 34239.9000 -148996.0214 299.0256 -183235.9214 -148897.7024 299.5503 57.9075 90.5059 556202.7763 42.8084 42.5197 PRESSURE: 398600 314.347 -26.3498 -16.3224 6.93805 173.244 168.714 -70.662 47.5612 321.794 GPRESSURE: 398600 359.511 26.5815 8.30319 -2.13307 152.323 147.334 -96.0735 93.9396 389.62 PRESSAVG: 398600 9.99862 -19.5398 -33.6307 -18.845 18.2357 146.6 -58.7663 107.975 -22.89 GPRESSAVG: 398600 5.95755 -26.3093 -36.5057 -12.3978 17.8242 143.798 -47.4137 117.395 -18.566 TIMING: 398600 CPU: 1206.72, 0.00292576/step Wall: 1206.72, 0.00292577/step, 0.0824091 hours remaining, 208.660156 MB of memory in use. ENERGY: 398600 730.4371 2084.4583 2002.0724 107.1968 -206525.2828 18156.5377 111.0168 0.0000 34365.1619 -148968.4018 300.1195 -183333.5637 -148865.6694 299.8486 269.7950 300.4845 555054.2997 1.7815 1.7386 PRESSURE: 398640 -254.301 32.2697 -76.4514 48.5691 68.6304 93.6411 -83.5845 -29.6382 224.875 GPRESSURE: 398640 -215.645 11.9066 -40.0776 127.687 70.7825 96.5028 -104.42 -59.0581 292.897 PRESSAVG: 398640 -76.0811 3.09386 -28.2119 26.3933 -161.255 205.378 -49.8331 44.8381 172.636 GPRESSAVG: 398640 -78.121 13.5647 -21.063 10.1725 -160.572 208.664 -61.7942 37.6271 174.315 TIMING: 398640 CPU: 1206.84, 0.00294109/step Wall: 1206.84, 0.00294109/step, 0.0828079 hours remaining, 208.660156 MB of memory in use. ENERGY: 398640 715.9537 2083.9031 1972.2195 120.1937 -206331.3104 17849.1828 111.5691 0.0000 34462.5520 -149015.7363 300.9700 -183478.2884 -148917.0750 299.6765 13.0682 49.3451 554687.8305 -21.5668 -21.4593 PRESSURE: 398680 18.4863 -113.73 108.298 -49.1639 -107.49 -10.0527 98.1771 -20.2268 -54.5947 GPRESSURE: 398680 56.506 -121.337 69.8091 13.8412 -84.9329 -95.2204 81.9636 -26.4255 -22.9735 PRESSAVG: 398680 -122.967 3.0834 -31.635 45.0751 -50.9462 94.3147 -43.3154 32.3116 152.66 GPRESSAVG: 398680 -121.811 -1.77044 -35.6842 49.9709 -56.6494 97.3947 -36.419 29.6072 157.174 TIMING: 398680 CPU: 1206.96, 0.00293197/step Wall: 1206.96, 0.00293197/step, 0.0825186 hours remaining, 208.660156 MB of memory in use. ENERGY: 398680 718.8238 2122.1837 1980.8039 106.4135 -205806.4332 17650.8089 122.3671 0.0000 33992.2507 -149112.7816 296.8628 -183105.0324 -149018.7875 299.3099 -47.8660 -17.1335 555289.3423 -7.0844 -7.0956 PRESSURE: 398720 -114.313 -177.244 -134.747 -108.749 -81.73 -10.7897 -120.014 -36.141 -40.0033 GPRESSURE: 398720 -24.6354 -127.92 -211.276 -105.616 -48.14 -8.42038 -146.682 -40.444 -54.4484 PRESSAVG: 398720 -35.7576 -141.254 -86.8869 -79.5303 15.3309 59.7417 -77.0752 65.6758 -78.0325 GPRESSAVG: 398720 -32.3966 -137.47 -92.852 -65.6708 22.3343 57.268 -82.5354 63.9749 -85.8376 TIMING: 398720 CPU: 1207.07, 0.00290151/step Wall: 1207.07, 0.00290151/step, 0.081629 hours remaining, 208.660156 MB of memory in use. ENERGY: 398720 731.2545 2042.4312 1980.1163 116.0273 -206075.4894 17768.1406 128.0884 0.0000 34160.5991 -149148.8320 298.3330 -183309.4311 -149053.7142 298.9773 -78.6822 -42.4079 556191.6682 -32.8197 -31.9666 PRESSURE: 398760 7.74886 -188.887 -137.788 -131.097 222.858 378.482 -193.634 215.316 -168.002 GPRESSURE: 398760 -20.4693 -232.942 -199.526 -38.1945 278.05 379.566 -102.531 282.912 -99.7272 PRESSAVG: 398760 64.9171 -101.889 -177.898 -34.381 -64.2576 171.231 -194.139 62.2001 -79.2102 GPRESSAVG: 398760 67.431 -106.697 -175.055 -37.7398 -68.8996 178.406 -186.012 65.1288 -77.3344 TIMING: 398760 CPU: 1207.19, 0.00290675/step Wall: 1207.19, 0.00290675/step, 0.0817443 hours remaining, 208.660156 MB of memory in use. ENERGY: 398760 722.1120 2042.5375 1983.5276 115.7249 -206399.3887 18072.6638 125.2657 0.0000 34091.6899 -149245.8674 297.7312 -183337.5572 -149151.1147 298.5706 20.8681 52.6180 555667.3117 -26.1836 -26.2676 PRESSURE: 398800 -149.968 -29.1169 50.8446 1.99897 213.491 194.911 -4.84713 -105.137 -282.349 GPRESSURE: 398800 -57.8191 -17.215 3.58496 -17.4844 203.132 243.384 13.2979 -98.7529 -261.818 PRESSAVG: 398800 12.0775 -67.5723 -62.8596 -15.9458 141.926 230.07 -123.836 2.07079 -195.198 GPRESSAVG: 398800 8.31908 -64.0965 -63.3365 -23.0988 144.759 228.609 -133.394 -7.83904 -193.707 TIMING: 398800 CPU: 1207.31, 0.0029394/step Wall: 1207.31, 0.0029394/step, 0.0826298 hours remaining, 208.660156 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: 398800 726.0078 2086.1431 1953.8707 102.9731 -205913.8177 17716.1985 111.3553 0.0000 33927.8559 -149289.4134 296.3004 -183217.2693 -149193.4284 298.0875 -72.9420 -38.8350 556683.3614 -13.7315 -13.5429 PRESSURE: 398840 -266.569 -41.9778 -48.9735 -47.5407 -8.61236 172.094 -111.693 -81.0122 -259.006 GPRESSURE: 398840 -246.718 -79.1367 -88.6551 -42.4868 34.0051 221.296 -46.2235 -50.2346 -231.586 PRESSAVG: 398840 -54.8024 -101.835 13.0473 -83.3121 13.4579 175.96 -66.5554 -129.664 -52.2548 GPRESSAVG: 398840 -56.0156 -99.4581 8.85693 -82.5895 19.7555 177.656 -51.9204 -130.659 -59.1091 TIMING: 398840 CPU: 1207.42, 0.0029535/step Wall: 1207.42, 0.0029535/step, 0.0829933 hours remaining, 208.660156 MB of memory in use. ENERGY: 398840 740.7970 2064.2639 1955.0048 116.4123 -205933.4527 17641.9588 121.0858 0.0000 34048.1590 -149245.7711 297.3510 -183293.9301 -149148.5186 297.6692 -178.0625 -148.0996 556672.0479 -31.1997 -31.7897 PRESSURE: 398880 -154.206 -203.752 57.8388 -264.195 -25.814 121.219 18.2428 8.83594 -121.843 GPRESSURE: 398880 -108.442 -209.582 -1.5897 -274.087 -3.54623 203.618 50.8064 -42.1847 -78.4747 PRESSAVG: 398880 -49.5271 -22.6495 5.42556 -61.1971 146.737 162.398 -45.7927 -6.5148 -35.6734 GPRESSAVG: 398880 -53.8943 -31.738 7.98784 -57.0597 142.786 159.392 -51.9056 5.3674 -26.797 TIMING: 398880 CPU: 1207.54, 0.00294443/step Wall: 1207.54, 0.00294443/step, 0.0827058 hours remaining, 208.660156 MB of memory in use. ENERGY: 398880 706.7296 2107.9729 1955.0204 105.6105 -206017.6561 17803.6210 116.8161 0.0000 33977.2042 -149244.6814 296.7314 -183221.8856 -149150.0922 298.4487 -100.6210 -63.4877 556496.6886 20.5123 20.6982 PRESSURE: 398920 -177.323 142.396 136.72 44.384 -29.2003 -11.3905 91.2162 -25.7518 -63.0158 GPRESSURE: 398920 -83.1274 157.645 96.5964 15.2466 -22.5307 61.0802 108.371 -92.3968 -71.1177 PRESSAVG: 398920 -147.658 -13.457 55.5605 -97.6793 42.685 148.445 17.8974 72.6399 -21.1609 GPRESSAVG: 398920 -144.63 -4.2693 56.5454 -106.298 40.0636 140.369 18.19 67.967 -22.088 TIMING: 398920 CPU: 1207.66, 0.0029034/step Wall: 1207.66, 0.0029034/step, 0.0815211 hours remaining, 208.660156 MB of memory in use. ENERGY: 398920 690.2718 2051.3605 1983.0117 118.8705 -205802.9667 17560.0740 120.7753 0.0000 34088.0899 -149190.5131 297.6998 -183278.6029 -149094.7744 297.8143 -89.8464 -58.9253 557045.9331 -42.0447 -42.2180 PRESSURE: 398960 -139.538 75.4728 -109.519 -52.1308 77.0707 -58.3421 -81.378 -22.4263 184.129 GPRESSURE: 398960 -104.813 60.9521 -95.2706 -60.4364 103.892 -6.41751 -129.559 -48.9579 228.749 PRESSAVG: 398960 -22.9278 121.851 35.584 4.51296 73.1011 -27.961 17.7543 -16.2376 36.9286 GPRESSAVG: 398960 -18.4477 130.052 49.7993 4.8334 73.064 -14.972 15.9862 -29.3498 32.4869 TIMING: 398960 CPU: 1207.78, 0.00295811/step Wall: 1207.78, 0.00295811/step, 0.0830242 hours remaining, 208.660156 MB of memory in use. ENERGY: 398960 752.5467 2050.4370 1983.1997 120.7541 -206130.4376 17891.2328 116.4859 0.0000 33995.8504 -149219.9309 296.8942 -183215.7814 -149130.5529 297.1260 40.5539 75.9426 555968.7634 29.0340 29.0344 PRESSURE: 399000 61.6804 34.9448 -80.6224 -46.0582 -225.614 -32.7641 24.2497 80.658 -475.049 GPRESSURE: 399000 113.537 -23.8453 -43.0885 -93.2301 -201.776 -82.3477 135.186 50.5674 -462.804 PRESSAVG: 399000 0.739265 20.1851 -89.7137 -77.6421 70.3395 -2.37756 -3.28304 66.661 -74.0838 GPRESSAVG: 399000 -1.56141 8.29311 -90.8162 -71.23 75.0993 -20.81 -3.55198 77.5008 -76.0864 TIMING: 399000 CPU: 1207.89, 0.00296377/step Wall: 1207.89, 0.00296377/step, 0.0831502 hours remaining, 208.660156 MB of memory in use. ENERGY: 399000 733.9891 2035.1427 1981.5635 109.2756 -205988.9341 17521.2485 118.7441 0.0000 34329.4565 -149159.5141 299.8077 -183488.9706 -149060.7513 297.9918 -212.9942 -183.6809 557412.1815 -1.0017 -0.8495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 399000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 399000 WRITING COORDINATES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 399000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 399040 181.857 33.4542 -39.8622 -18.8178 100.129 -59.0014 2.56028 50.9226 115.152 GPRESSURE: 399040 191.56 25.6734 -28.7667 -22.8158 124.313 -188.674 -40.0434 106.221 179.388 PRESSAVG: 399040 148.529 26.2027 -62.8807 -49.3505 -179.54 -76.1313 10.1148 56.8736 -16.2996 GPRESSAVG: 399040 142.892 30.3909 -82.6699 -53.9791 -187.647 -76.2878 13.9961 62.3227 -3.0169 TIMING: 399040 CPU: 1208.09, 0.0049126/step Wall: 1208.09, 0.0049126/step, 0.137771 hours remaining, 208.660156 MB of memory in use. ENERGY: 399040 693.3710 2085.2716 1972.6188 114.3087 -206575.4108 18081.3526 116.9726 0.0000 34342.9908 -149168.5247 299.9259 -183511.5155 -149071.3526 299.1184 132.3793 165.0873 556451.5604 -15.7703 -15.9237 PRESSURE: 399080 -125.72 -128.942 -55.3513 -165.187 57.2567 -54.6217 -30.5032 66.6408 78.564 GPRESSURE: 399080 -92.721 -200.681 62.691 -104.976 23.9081 -84.2822 -127.915 87.0537 166.85 PRESSAVG: 399080 -132.207 8.41588 32.7501 -27.1679 -0.818934 -47.6739 50.7004 64.6497 105.474 GPRESSAVG: 399080 -129.091 -1.05473 55.9104 -21.7997 0.890214 -36.9245 39.8546 55.9377 101.674 TIMING: 399080 CPU: 1208.21, 0.00294165/step Wall: 1208.21, 0.00294165/step, 0.0824643 hours remaining, 208.660156 MB of memory in use. ENERGY: 399080 705.0790 2052.8966 1955.7156 114.1112 -205959.7070 17660.0928 126.0019 0.0000 34109.0352 -149236.7747 297.8827 -183345.8099 -149141.9188 297.6629 3.3668 32.6790 557231.9822 -9.1839 -8.8422 PRESSURE: 399120 28.864 122.246 -212.786 130.975 81.373 43.3549 -108.12 53.1189 177.078 GPRESSURE: 399120 50.5243 193.481 -122.191 39.2018 77.4228 -10.0825 -70.0794 18.1133 265.88 PRESSAVG: 399120 64.2236 26.3743 -81.9294 6.60318 7.78147 -74.9335 -6.32235 -0.575601 -58.1041 GPRESSAVG: 399120 66.6836 32.2597 -91.1548 -5.98027 11.7899 -74.3823 6.93195 -2.70446 -64.0543 TIMING: 399120 CPU: 1208.33, 0.00292429/step Wall: 1208.33, 0.00292429/step, 0.0819451 hours remaining, 208.660156 MB of memory in use. ENERGY: 399120 726.9888 2049.1300 1955.7498 110.6349 -206381.3482 17921.2874 119.4985 0.0000 34292.3697 -149205.6891 299.4838 -183498.0588 -149104.4090 298.3710 95.7716 131.2755 556138.7827 4.6337 4.8064 PRESSURE: 399160 -257.533 44.0325 -174.585 14.5902 31.4171 70.8916 -135.995 -27.2317 -120.459 GPRESSURE: 399160 -244.495 120.455 -236.483 26.3037 75.028 101.123 -82.8111 -10.6444 -75.6945 PRESSAVG: 399160 -102.236 87.5502 -89.7339 84.1971 25.5532 103.1 -19.2032 41.2447 62.2095 GPRESSAVG: 399160 -102.881 90.6382 -100.768 99.1186 28.3163 101.014 -21.2961 44.5079 60.6123 TIMING: 399160 CPU: 1208.44, 0.00290469/step Wall: 1208.44, 0.00290469/step, 0.0813635 hours remaining, 208.660156 MB of memory in use. ENERGY: 399160 710.1283 2060.3835 1970.0920 114.4010 -205904.4202 17684.6614 114.0598 0.0000 34107.2361 -149143.4580 297.8670 -183250.6941 -149051.3472 298.8085 -115.5249 -81.7204 557632.2105 -4.8246 -4.6509 PRESSURE: 399200 98.3696 268.342 26.659 224.912 143.528 196.195 4.30759 166.564 331.402 GPRESSURE: 399200 111.12 288.012 12.6782 211.767 205.474 197.906 9.40324 119.873 354.483 PRESSAVG: 399200 -18.241 58.9453 76.3108 29.829 46.0921 167.079 90.3958 101.041 -19.9974 GPRESSAVG: 399200 -17.4022 58.9119 76.8844 25.2288 43.041 169.759 83.7067 101.838 -17.9698 TIMING: 399200 CPU: 1208.56, 0.00288968/step Wall: 1208.56, 0.00288968/step, 0.0809112 hours remaining, 208.660156 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: 399200 765.9679 2029.7231 1993.1649 116.3163 -206598.3269 18126.7788 111.9189 0.0000 34338.7626 -149115.6946 299.8890 -183454.4571 -149024.0437 299.3789 191.1000 223.6925 555715.2648 2.6179 2.5563 PRESSURE: 399240 264.443 -60.7396 140.934 -90.6386 -159.38 8.36126 124.422 136.054 145.801 GPRESSURE: 399240 271.695 -5.22761 144.088 -130.661 -142.806 7.29266 55.3283 112.641 230.648 PRESSAVG: 399240 90.9673 34.5311 4.88733 -5.69801 -180.123 59.9916 -27.3615 100.044 63.961 GPRESSAVG: 399240 93.134 35.6171 12.2721 -1.79905 -177.277 48.0113 -21.7426 104.968 60.801 TIMING: 399240 CPU: 1208.67, 0.00293356/step Wall: 1208.67, 0.00293356/step, 0.0821071 hours remaining, 208.660156 MB of memory in use. ENERGY: 399240 713.7031 2039.8480 1966.3776 119.2889 -206321.9381 17998.6007 120.9924 0.0000 34213.0169 -149150.1105 298.7908 -183363.1274 -149053.9032 299.2669 83.6214 119.8458 555711.0776 -8.3982 -7.7806 PRESSURE: 399280 -26.965 67.2901 -60.12 97.7856 7.01825 -190.471 -33.2224 12.4637 100.552 GPRESSURE: 399280 25.8693 89.0828 -64.1833 46.6606 -16.7175 -233.803 -50.4432 -35.7337 167.243 PRESSAVG: 399280 48.5988 92.3441 8.9883 78.1777 -188.68 -57.3554 4.56882 107.227 165.802 GPRESSAVG: 399280 46.5673 93.7858 14.5487 71.1079 -194.106 -49.9919 -3.63374 102.054 174.227 TIMING: 399280 CPU: 1208.79, 0.00292166/step Wall: 1208.79, 0.00292166/step, 0.0817415 hours remaining, 208.660156 MB of memory in use. ENERGY: 399280 680.2740 2001.4519 1975.4698 108.4488 -206512.5774 17932.7177 119.5695 0.0000 34419.2476 -149275.3981 300.5919 -183694.6457 -149176.9958 299.1752 26.8683 58.7983 555874.4697 8.5737 8.8962 PRESSURE: 399320 -102.739 22.2302 -251.197 54.0735 -226.704 -139.084 -214.116 51.2379 -196.269 GPRESSURE: 399320 -81.0818 -28.2115 -127.39 54.3028 -173.116 -151.717 -216.454 25.4199 -172.151 PRESSAVG: 399320 75.2937 -8.29148 -86.9349 33.238 -122.1 -162.442 -37.5474 45.8847 117.334 GPRESSAVG: 399320 76.6036 -13.9994 -84.2565 40.4651 -120.537 -159.683 -37.1957 44.9533 112.539 TIMING: 399320 CPU: 1208.91, 0.00291391/step Wall: 1208.91, 0.00291391/step, 0.0814923 hours remaining, 208.660156 MB of memory in use. ENERGY: 399320 751.6049 2076.6266 1981.1069 127.1028 -206160.6057 17633.7528 116.5368 0.0000 34144.6859 -149329.1890 298.1940 -183473.8748 -149235.5957 298.9133 -175.2373 -142.1161 556471.6735 23.5092 22.8683 PRESSURE: 399360 -150.574 -6.29114 -120.71 -13.8116 -321.812 78.5941 -35.184 175.875 -284.029 GPRESSURE: 399360 -96.1173 2.36018 -103.047 -64.8228 -331.926 28.057 16.1433 136.674 -229.806 PRESSAVG: 399360 77.0623 -45.727 -119.358 -24.5153 -62.7496 -72.6102 -59.7593 65.9955 -107.503 GPRESSAVG: 399360 74.9743 -42.7987 -133.002 -29.5448 -66.1624 -69.2944 -43.2728 59.9501 -103.17 TIMING: 399360 CPU: 1209.02, 0.00288796/step Wall: 1209.02, 0.00288797/step, 0.0807347 hours remaining, 208.660156 MB of memory in use. ENERGY: 399360 730.6414 2040.6378 1975.1446 107.1355 -205712.4122 17357.4076 118.5345 0.0000 33926.3287 -149456.5821 296.2871 -183382.9108 -149363.4058 297.6565 -252.1382 -219.2832 556377.9453 -31.0633 -31.4527 PRESSURE: 399400 -60.5965 -5.2687 -140.237 -59.6092 228.631 102.037 -15.0779 120.51 -136.542 GPRESSURE: 399400 -7.66207 39.8663 -103.563 -38.0369 241.844 126.289 52.1242 129.175 -106.221 PRESSAVG: 399400 12.5362 -14.2046 -148.472 -43.2131 55.4506 -12.1102 -35.0371 47.2796 -74.2297 GPRESSAVG: 399400 12.9828 -13.3859 -135.708 -35.8716 56.7519 -18.0673 -59.0011 62.8988 -76.5935 TIMING: 399400 CPU: 1209.14, 0.00289193/step Wall: 1209.14, 0.00289193/step, 0.0808133 hours remaining, 208.660156 MB of memory in use. ENERGY: 399400 710.2059 2053.9331 1977.0057 112.9953 -206124.6461 17749.0217 118.8768 0.0000 33908.4928 -149494.1148 296.1313 -183402.6076 -149396.8516 296.8087 10.4973 42.6538 555836.8559 -2.0810 -2.2862 PRESSURE: 399440 -2.68502 62.162 38.8263 -43.0328 202.764 -72.375 153.466 -132.66 -205.67 GPRESSURE: 399440 -31.0693 79.4345 48.1679 -75.3981 240.646 -96.3146 137.48 -112.594 -121.594 PRESSAVG: 399440 -49.7471 128.795 -131.165 50.4674 137.211 45.3314 7.96463 21.3273 -90.3504 GPRESSAVG: 399440 -51.9287 122.158 -133.482 47.6932 141.376 46.8987 15.0428 17.0914 -92.6205 TIMING: 399440 CPU: 1209.26, 0.00291526/step Wall: 1209.26, 0.00291525/step, 0.0814328 hours remaining, 208.660156 MB of memory in use. ENERGY: 399440 742.5784 2020.1416 1981.4771 120.7061 -206361.9880 17892.0287 114.2605 0.0000 34007.8612 -149482.9344 296.9991 -183490.7956 -149387.8052 296.5004 -1.8637 29.3275 555604.1761 -0.9620 -1.0576 PRESSURE: 399480 107.788 120.107 227.61 27.6777 37.9176 -13.1298 202.764 -123.903 -25.2635 GPRESSURE: 399480 146.356 110.07 307.677 -7.93858 96.2709 -37.6421 137.485 -105.075 -20.9909 PRESSAVG: 399480 71.5499 83.5215 200.998 -20.9759 35.6732 -31.3516 240.423 -113.365 -83.2746 GPRESSAVG: 399480 72.342 82.5797 193.759 -23.0391 30.4191 -30.7307 243.945 -114.15 -78.6721 TIMING: 399480 CPU: 1209.37, 0.00290576/step Wall: 1209.37, 0.00290576/step, 0.0811352 hours remaining, 208.660156 MB of memory in use. ENERGY: 399480 727.1687 2027.8229 1981.8882 104.0318 -206184.3863 17752.9754 114.3548 0.0000 33970.5661 -149505.5784 296.6734 -183476.1445 -149409.0851 297.0816 40.1473 73.8787 555842.2429 7.9828 8.0297 PRESSURE: 399520 -245.682 132.487 101.852 62.052 -275.516 54.9922 22.1346 -61.5123 -66.6638 GPRESSURE: 399520 -167.489 151.866 185.9 39.1012 -273.614 97.2741 -22.3999 -156.494 -41.4114 PRESSAVG: 399520 -82.3021 50.7887 72.1994 -27.2878 46.881 225.215 0.495119 106.059 66.3026 GPRESSAVG: 399520 -79.6823 52.7102 69.923 -29.4155 47.189 219.5 3.15343 117.899 63.7795 TIMING: 399520 CPU: 1209.49, 0.00293068/step Wall: 1209.49, 0.00293068/step, 0.0817987 hours remaining, 208.660156 MB of memory in use. ENERGY: 399520 749.6623 2013.3005 1958.2453 117.7089 -206323.3402 17737.9217 114.5641 0.0000 34057.3883 -149574.5492 297.4316 -183631.9374 -149483.1604 297.8971 -195.9538 -160.8383 556574.7357 10.2938 10.4287 PRESSURE: 399560 73.0821 5.52549 -45.4527 -45.8206 -190.206 102.474 -24.2433 41.0863 250.759 GPRESSURE: 399560 103.702 40.4639 -74.9274 -88.5079 -170.557 167.759 19.4376 22.654 290.742 PRESSAVG: 399560 -25.0293 87.0842 -14.4239 27.8818 -145.378 130.297 -41.927 34.7895 48.4838 GPRESSAVG: 399560 -29.8167 100.296 -9.51714 17.3128 -139.165 133.949 -47.8101 31.6424 47.377 TIMING: 399560 CPU: 1209.61, 0.00290805/step Wall: 1209.61, 0.00290805/step, 0.0811347 hours remaining, 208.660156 MB of memory in use. ENERGY: 399560 713.1787 2022.9163 1999.3771 118.3824 -206668.0261 17973.4697 114.5653 0.0000 34211.3852 -149514.7514 298.7765 -183726.1366 -149412.7449 297.6050 44.5448 74.6292 554916.9467 -40.6412 -40.5350 PRESSURE: 399600 78.8872 246.757 -8.85725 184.74 -173.177 -11.4068 65.4019 -77.9002 36.9189 GPRESSURE: 399600 103.011 243.619 -15.8332 198.366 -154.677 -35.3614 40.6601 4.56738 88.003 PRESSAVG: 399600 82.5672 47.9051 7.56135 -10.8671 -213.62 -68.839 45.4678 -136.283 177.947 GPRESSAVG: 399600 80.954 42.1431 1.39122 2.81766 -211.626 -71.9089 56.0858 -141.318 175.975 TIMING: 399600 CPU: 1209.72, 0.00291547/step Wall: 1209.72, 0.00291547/step, 0.0813093 hours remaining, 208.660156 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: 399600 726.5404 2071.8064 1960.7375 107.5873 -206038.7206 17749.8875 114.9808 0.0000 33969.6602 -149337.5204 296.6655 -183307.1806 -149240.8279 297.6999 -19.1238 12.1123 555909.2978 15.6314 15.1010 PRESSURE: 399640 -245.333 -36.0472 -53.4345 -60.6107 59.6446 -1.81349 54.5642 -63.0879 -107.237 GPRESSURE: 399640 -137.748 -8.11923 -131.417 -34.9209 72.2924 0.411976 74.53 -39.8939 -139.185 PRESSAVG: 399640 86.3159 79.3753 -71.1961 28.422 -35.5784 9.3614 34.1747 -76.7873 28.3125 GPRESSAVG: 399640 98.1297 87.1547 -61.2403 12.8471 -43.2679 16.6713 24.8139 -79.656 27.0429 TIMING: 399640 CPU: 1209.84, 0.00292065/step Wall: 1209.84, 0.00292065/step, 0.0814211 hours remaining, 208.660156 MB of memory in use. ENERGY: 399640 771.8495 2003.0276 1976.7919 127.6901 -206180.6004 17761.2412 113.8429 0.0000 34082.5208 -149343.6365 297.6511 -183426.1573 -149247.5325 297.7833 -97.6418 -68.2136 555755.0460 26.3500 27.3016 PRESSURE: 399680 -396.024 80.4659 -151.668 116.579 -391.89 -134.284 -120.359 -156.404 -102.377 GPRESSURE: 399680 -360.427 59.6526 -122.244 189.9 -366.513 -134.209 -63.3513 -163.42 -72.8393 PRESSAVG: 399680 -48.8039 10.5895 -60.1421 29.1787 8.35077 -78.3776 11 -102.326 55.9558 GPRESSAVG: 399680 -61.0706 2.13675 -69.9356 40.4982 17.093 -69.2271 18.6225 -105.605 58.8921 TIMING: 399680 CPU: 1209.95, 0.00287624/step Wall: 1209.95, 0.00287624/step, 0.0801513 hours remaining, 208.660156 MB of memory in use. ENERGY: 399680 778.3413 2016.8638 1989.9612 105.3313 -205807.7711 17422.3114 114.4034 0.0000 34126.4346 -149254.1241 298.0346 -183380.5587 -149153.4368 297.6694 -296.7636 -266.5933 557632.6868 5.1676 4.9715 PRESSURE: 399720 33.1444 -217.028 -6.16136 -138.814 -59.1247 109.444 -7.69679 67.5451 -74.47 GPRESSURE: 399720 30.9625 -247.793 -15.7333 -99.5784 12.2682 118.806 6.48933 34.2306 -29.525 PRESSAVG: 399720 -70.3472 -56.6192 17.3198 -6.03399 -19.3789 -16.3662 21.6699 -68.7138 17.1298 GPRESSAVG: 399720 -65.7116 -62.9716 22.2862 -4.36067 -26.0402 -24.6582 23.0495 -59.5417 20.0117 TIMING: 399720 CPU: 1210.07, 0.00293783/step Wall: 1210.07, 0.00293783/step, 0.0818348 hours remaining, 208.660156 MB of memory in use. ENERGY: 399720 758.6370 2000.0376 1967.3523 111.2404 -206252.9533 17887.5085 117.7894 0.0000 34118.5032 -149291.8850 297.9654 -183410.3881 -149190.0553 298.2349 -33.4834 4.5685 557534.9490 -24.1987 -23.9134 PRESSURE: 399760 -197.001 -74.0139 20.6759 41.5679 -63.9103 -151.173 92.495 -158.253 -75.6808 GPRESSURE: 399760 -159.307 -25.0382 39.7541 117.643 -40.8036 -191.933 57.3179 -192.492 -23.4945 PRESSAVG: 399760 -92.9758 -118.748 18.8146 -17.0689 94.76 -13.357 53.5761 -37.2362 67.2142 GPRESSAVG: 399760 -91.6432 -114.41 24.5691 -14.7778 92.6296 -15.1785 45.0444 -45.888 67.2544 TIMING: 399760 CPU: 1210.19, 0.00290616/step Wall: 1210.19, 0.00290616/step, 0.0809205 hours remaining, 208.660156 MB of memory in use. ENERGY: 399760 758.8595 2023.6895 1973.4151 117.8864 -206518.8418 17961.1814 127.2832 0.0000 34234.7157 -149321.8110 298.9803 -183556.5267 -149229.3782 298.2705 -112.1975 -74.5350 557215.4820 22.9995 22.7469 PRESSURE: 399800 -78.3567 177.292 32.3119 272.445 197.15 21.1456 53.3939 71.1818 38.7409 GPRESSURE: 399800 -53.0999 137.526 63.9093 224.664 229.402 1.49573 117.714 93.7302 80.373 PRESSAVG: 399800 -27.2032 15.5677 8.82243 126.498 161.842 -40.8132 52.4192 -16.6529 -39.4917 GPRESSAVG: 399800 -28.7213 10.2581 1.28029 125.134 166.769 -40.8966 48.8405 -13.0845 -40.9227 TIMING: 399800 CPU: 1210.31, 0.00295032/step Wall: 1210.31, 0.00295032/step, 0.0821173 hours remaining, 208.660156 MB of memory in use. ENERGY: 399800 722.3320 2096.7595 1975.7305 118.0270 -206708.2240 18124.8997 120.1336 0.0000 34179.6330 -149370.7086 298.4992 -183550.3416 -149267.2221 298.6601 52.5115 85.5584 557113.5183 31.7157 32.3751 PRESSURE: 399840 -132.648 -81.4052 183.808 -44.1459 -161.144 -121.312 205.011 -19.2111 -301.256 GPRESSURE: 399840 -84.8997 -1.70376 126.696 -84.3352 -103.582 -169.626 209.859 42.3548 -306.243 PRESSAVG: 399840 147.396 -63.5849 -22.0019 -3.09109 -94.03 18.7589 13.434 97.5808 -11.2958 GPRESSAVG: 399840 146.101 -57.5144 -18.3397 -6.23225 -97.9762 13.088 15.7283 95.6572 -6.22364 TIMING: 399840 CPU: 1210.42, 0.00293022/step Wall: 1210.42, 0.00293022/step, 0.0815253 hours remaining, 208.660156 MB of memory in use. ENERGY: 399840 755.4116 2042.6413 1972.6751 120.0783 -206050.5628 17628.8218 113.1636 0.0000 33998.8374 -149418.9338 296.9203 -183417.7712 -149320.4530 298.2273 -198.3494 -164.9082 558630.0941 14.0234 13.9670 PRESSURE: 399880 -221.037 -45.3534 -4.05667 -55.8421 -80.8301 -111.994 -29.336 41.1784 21.6347 GPRESSURE: 399880 -193.638 -51.4228 25.5056 -49.2666 -28.9765 -65.8304 -5.17449 71.9446 39.0889 PRESSAVG: 399880 -131.086 -41.344 98.959 -23.7343 98.0947 -188.846 98.0281 -45.4037 -15.9279 GPRESSAVG: 399880 -127.821 -35.9354 97.6034 -25.2829 99.755 -178.886 108.448 -36.2934 -20.851 TIMING: 399880 CPU: 1210.54, 0.00290539/step Wall: 1210.54, 0.00290539/step, 0.080802 hours remaining, 208.660156 MB of memory in use. ENERGY: 399880 718.4496 1969.3584 1986.4725 109.3338 -206523.5872 17850.7284 116.8579 0.0000 34366.7005 -149405.6862 300.1329 -183772.3867 -149312.1416 298.6119 -93.4107 -61.1751 557656.5123 -16.3063 -16.3057 PRESSURE: 399920 74.0978 142.567 42.2844 55.2716 40.1687 -114.075 -12.7063 42.8298 137.269 GPRESSURE: 399920 147.8 134.954 -15.2463 20.6657 68.771 -94.6007 -42.4658 88.9854 137.41 PRESSAVG: 399920 -43.4522 65.8347 -12.7727 6.36157 -65.5318 -35.2769 -59.1639 112.402 89.3657 GPRESSAVG: 399920 -49.7635 54.3295 -7.32936 10.3809 -60.9716 -42.2678 -64.0703 102.894 90.4167 TIMING: 399920 CPU: 1210.66, 0.00291757/step Wall: 1210.66, 0.00291757/step, 0.0811083 hours remaining, 208.660156 MB of memory in use. ENERGY: 399920 725.0658 2085.5759 2010.7375 112.7489 -206558.5126 18126.3077 117.0548 0.0000 34030.5333 -149350.4889 297.1971 -183381.0221 -149259.2799 298.2151 83.8453 117.9938 556954.5810 -6.5394 -6.7728 PRESSURE: 399960 -45.7718 256.296 153.395 174.809 95.2661 36.2467 172.813 101.499 -74.1158 GPRESSURE: 399960 31.7096 240.754 158.311 193.344 145.305 80.7469 122.409 112.2 -98.7026 PRESSAVG: 399960 -27.5771 148.916 136.364 68.9517 97.1729 -80.4814 105.457 46.2097 -32.3267 GPRESSAVG: 399960 -20.7959 151.579 131.622 72.4186 90.6793 -75.3778 99.619 49.3311 -32.4775 TIMING: 399960 CPU: 1210.77, 0.00287338/step Wall: 1210.77, 0.00287339/step, 0.0798482 hours remaining, 208.660156 MB of memory in use. ENERGY: 399960 707.9198 2099.5334 1998.8331 117.7823 -206229.8451 17904.3940 113.1962 0.0000 33919.4789 -149368.7073 296.2272 -183288.1862 -149275.0405 298.4691 -8.2072 26.1040 557080.2971 12.4230 12.4686 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 400000 -122.117 189.598 -190.395 144.505 -51.8357 -38.0862 -145.061 -78.4802 -216.505 GPRESSURE: 400000 -85.8663 132.236 -274.897 105.344 -52.7218 -47.6274 -94.2783 -27.922 -153.296 PRESSAVG: 400000 -4.42818 146.632 -46.8461 71.6529 141.514 19.1018 -7.12102 23.1065 -53.7392 GPRESSAVG: 400000 -6.12266 150.29 -45.4125 72.7087 147.333 14.1651 -3.04644 25.9557 -58.034 TIMING: 400000 CPU: 1210.93, 0.00387988/step Wall: 1210.93, 0.00387988/step, 0.107775 hours remaining, 208.660156 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: 400000 713.3685 2103.6613 1981.3956 109.6967 -206383.1380 17810.4920 109.3624 0.0000 34183.0199 -149372.1416 298.5288 -183555.1615 -149281.7403 298.7032 -130.1525 -97.2947 557458.7014 27.7822 27.7253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 PRESSURE: 400040 -39.7706 -12.5533 20.6715 39.0708 68.1779 -153.408 45.8673 -185.328 -334.412 GPRESSURE: 400040 70.7917 35.4421 -29.732 127.023 34.3328 -208.284 103.142 -224.11 -312.238 PRESSAVG: 400040 53.213 85.469 -160.735 95.5194 16.7713 -9.7812 -122.681 -48.4509 -96.5 GPRESSAVG: 400040 53.881 77.5242 -158.922 97.7096 11.9846 -7.29068 -123.121 -56.7901 -91.6928 TIMING: 400040 CPU: 1211.04, 0.0029697/step Wall: 1211.04, 0.0029697/step, 0.0824587 hours remaining, 208.660156 MB of memory in use. ENERGY: 400040 691.0961 2129.0776 1995.2386 130.7102 -206317.4746 17714.9160 115.0916 0.0000 34251.1498 -149290.1947 299.1238 -183541.3445 -149195.5132 298.6982 -102.0015 -69.0377 557643.1630 -8.8386 -8.6090 PRESSURE: 400080 -214.232 -19.938 116.524 83.0496 8.1613 -131.381 3.57709 -184.379 -177.984 GPRESSURE: 400080 -211.009 -55.4954 73.2432 89.7194 105.303 -70.0753 78.6753 -151.449 -169.083 PRESSAVG: 400080 -17.2202 -133.246 51.3355 -57.9003 44.9342 -35.6227 25.5221 -69.5186 -44.1144 GPRESSAVG: 400080 -17.7969 -134.261 53.1944 -53.6883 46.5463 -29.0957 20.5017 -68.5904 -45.4901 TIMING: 400080 CPU: 1211.16, 0.00291621/step Wall: 1211.16, 0.00291621/step, 0.0809411 hours remaining, 208.660156 MB of memory in use. ENERGY: 400080 767.9379 2064.0858 1992.7655 111.2452 -206274.6420 17842.4893 117.5423 0.0000 34054.6954 -149323.8806 297.4081 -183378.5760 -149232.4704 298.2034 -128.0183 -91.5963 557455.7231 -5.4668 -5.5802 PRESSURE: 400120 -239.58 -262.264 263.279 -165.282 -98.9171 163.769 147.922 42.1394 -265.82 GPRESSURE: 400120 -159.771 -254.252 228.824 -160.713 -91.8109 246.985 101.607 59.1727 -255.47 PRESSAVG: 400120 38.6557 -157.999 129.445 -52.7817 -0.985231 107.137 0.734933 4.8438 -134.094 GPRESSAVG: 400120 37.4026 -147.627 125.265 -66.478 -1.53799 108.891 2.13023 2.28145 -132.548 TIMING: 400120 CPU: 1211.28, 0.00288509/step Wall: 1211.28, 0.00288508/step, 0.0800451 hours remaining, 208.660156 MB of memory in use. ENERGY: 400120 743.2326 2047.6272 1969.0581 116.3850 -205928.1255 17577.1966 111.5250 0.0000 34048.2630 -149314.8380 297.3519 -183363.1010 -149227.6262 297.1593 -201.4390 -169.0172 557540.2469 -32.1410 -32.2280 PRESSURE: 400160 1.09519 -128.995 183.155 -52.5019 -34.0574 -12.2267 35.4101 -59.3233 85.7565 GPRESSURE: 400160 4.15759 -68.7607 163.039 -52.999 29.4207 43.3624 58.7708 -63.3747 124.93 PRESSAVG: 400160 3.55588 -119.548 108.295 -39.5487 100.686 137.666 -22.0816 49.1554 -72.3049 GPRESSAVG: 400160 4.79341 -118.986 104.51 -36.0137 99.8875 130.301 -14.7856 61.1583 -70.9807 TIMING: 400160 CPU: 1211.39, 0.00294338/step Wall: 1211.39, 0.00294338/step, 0.0816297 hours remaining, 208.660156 MB of memory in use. ENERGY: 400160 760.4812 2082.1335 1972.1658 116.8317 -206532.6731 18031.3244 116.0054 0.0000 34211.6559 -149242.0753 298.7789 -183453.7312 -149145.4236 298.3524 17.5981 52.8363 556800.1331 10.6456 11.2334 PRESSURE: 400200 -310.785 -107.682 102.818 -70.8973 -96.6744 173.415 20.4155 53.4593 -256.963 GPRESSURE: 400200 -208.22 -188.496 83.8566 -85.253 -153.092 61.3701 16.1609 136.366 -204.732 PRESSAVG: 400200 -22.256 -83.5723 137.619 -18.8578 14.2406 5.84793 22.1777 -59.2567 -27.3113 GPRESSAVG: 400200 -22.1094 -86.2585 147.376 -18.0659 10.3897 3.48069 16.3855 -61.5511 -23.9682 TIMING: 400200 CPU: 1211.51, 0.00292442/step Wall: 1211.51, 0.00292442/step, 0.0810715 hours remaining, 208.660156 MB of memory in use. ENERGY: 400200 720.9039 2084.0034 1977.9625 111.4179 -206114.6065 17696.2586 116.4516 0.0000 34194.5954 -149213.0133 298.6299 -183407.6087 -149115.3819 298.2290 -221.4742 -188.6812 557454.7382 -11.7756 -11.8959 PRESSURE: 400240 -4.54684 -62.2323 153.861 -93.7281 15.6583 189.116 78.6325 115.954 -134.55 GPRESSURE: 400240 -30.647 -130.496 173.866 45.8826 20.257 218.057 -85.1244 154.79 -16.8137 PRESSAVG: 400240 91.1093 -27.0313 172.714 -27.4798 -28.1323 116.142 98.282 2.99235 -63.8842 GPRESSAVG: 400240 88.3226 -28.7632 171.023 -30.4205 -19.3592 122.696 97.3534 -0.960619 -69.8727 TIMING: 400240 CPU: 1211.63, 0.00293207/step Wall: 1211.63, 0.00293206/step, 0.0812508 hours remaining, 208.660156 MB of memory in use. ENERGY: 400240 735.1098 2063.7812 1970.7526 114.0605 -206440.1691 17865.7007 107.3022 0.0000 34268.3667 -149315.0954 299.2742 -183583.4621 -149214.8021 298.9999 -41.1463 -9.0679 557201.0026 -0.3024 -0.3031 PRESSURE: 400280 98.7729 116.62 -7.62147 10.5548 76.8747 -35.0697 -44.1603 -46.3022 -80.2945 GPRESSURE: 400280 149.783 13.9952 -25.7267 3.85142 73.5625 -49.9919 -36.6832 40.665 -14.8039 PRESSAVG: 400280 -63.8016 102.258 6.53958 25.0117 153.703 -31.6269 -33.8127 -61.2971 17.7487 GPRESSAVG: 400280 -59.7911 103.9 8.20582 27.6244 152.532 -30.4927 -34.0506 -58.8478 15.6208 TIMING: 400280 CPU: 1211.75, 0.00293112/step Wall: 1211.75, 0.00293113/step, 0.0811922 hours remaining, 208.660156 MB of memory in use. ENERGY: 400280 735.4312 2120.7751 1968.9149 114.6046 -206662.1703 17930.1931 112.8469 0.0000 34429.5713 -149249.8331 300.6820 -183679.4044 -149153.0305 298.9037 31.7844 69.5139 556697.9387 35.8832 36.1205 LDB: ============= START OF LOAD BALANCING ============== 1215.16 LDB: ============== END OF LOAD BALANCING =============== 1215.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1215.16 PRESSURE: 400320 49.7621 135.747 -9.99388 62.4552 303.685 -73.3218 -19.3943 -3.22787 -158.493 GPRESSURE: 400320 76.7187 126.532 65.2493 113.011 318.549 -43.7545 -27.5955 30.8931 -99.0021 PRESSAVG: 400320 220.092 40.3966 38.6096 -56.5629 160.811 9.22366 1.17273 45.6564 -190.186 GPRESSAVG: 400320 213.661 33.4201 38.5197 -53.1975 160.065 6.61244 3.39443 41.7035 -183.683 TIMING: 400320 CPU: 1211.87, 0.00301698/step Wall: 1211.87, 0.00301698/step, 0.0835368 hours remaining, 205.859375 MB of memory in use. ENERGY: 400320 737.2387 2030.0063 1965.7697 105.7189 -206460.8335 18219.3773 116.5344 0.0000 34065.0638 -149221.1243 297.4987 -183286.1881 -149123.4520 298.7349 64.9846 98.7553 557469.1891 63.5722 63.3478 PRESSURE: 400360 -218.744 -123.461 -40.2295 -109.207 -88.8579 -13.4558 22.1036 50.8111 -237.715 GPRESSURE: 400360 -115.434 -125.806 -53.9644 -117.003 -103.055 -67.8049 82.7582 28.482 -233.542 PRESSAVG: 400360 3.19653 20.139 -88.3045 -5.53082 172.606 -20.5545 -57.5344 42.1965 -185.966 GPRESSAVG: 400360 11.4571 32.6684 -100.775 -5.07273 173.41 -21.5095 -54.0881 41.3911 -196.112 TIMING: 400360 CPU: 1211.98, 0.00289854/step Wall: 1211.98, 0.00289854/step, 0.080225 hours remaining, 205.859375 MB of memory in use. ENERGY: 400360 765.1560 2051.8329 1962.0837 106.6669 -206083.5052 17768.6203 122.2320 0.0000 34082.8077 -149224.1058 297.6536 -183306.9135 -149130.9039 297.7290 -181.7724 -150.6771 558282.4765 -3.3876 -3.7484 LDB: ============= START OF LOAD BALANCING ============== 1215.45 LDB: Largest compute 4820 load 0.029402 is 25.0% of average load 0.117815 LDB: Average compute 0.001720 is 1.5% of average load 0.117815 LDB: TIME 1215.45 LOAD: AVG 0.117815 MAX 0.160834 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 1215.45 LOAD: AVG 0.117815 MAX 0.160834 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: TIME 1215.45 LOAD: AVG 0.117815 MAX 0.160834 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: ============== END OF LOAD BALANCING =============== 1215.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1215.46 PRESSURE: 400400 98.9231 -94.0061 -192.091 28.0845 66.9337 67.3667 -150.465 123.109 -282.942 GPRESSURE: 400400 71.206 -90.3245 -186.937 -20.004 146.493 68.1667 -125.149 89.1266 -236.304 PRESSAVG: 400400 4.92388 -69.0257 -50.7808 8.2558 106.059 -27.1948 3.6952 34.84 -182.107 GPRESSAVG: 400400 3.11024 -74.6748 -47.9069 3.66519 99.3037 -38.3657 -2.26696 42.6056 -173.959 TIMING: 400400 CPU: 1212.11, 0.00310078/step Wall: 1212.11, 0.00310078/step, 0.0857883 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400400 743.5961 2027.6384 1976.6550 121.9032 -206386.3527 17921.5195 124.0626 0.0000 34319.1370 -149151.8409 299.7176 -183470.9779 -149051.3761 298.5444 -39.0283 -6.2015 557454.5526 -23.7081 -23.8484 PRESSURE: 400440 12.7828 -199.362 -135.732 -31.4829 47.3451 -3.31179 -154.958 20.4395 177.757 GPRESSURE: 400440 73.4131 -214.758 -121.255 -10.5942 51.2782 30.0872 -135.898 -49.6886 209.276 PRESSAVG: 400440 -45.9171 -169.134 -39.9183 -25.357 112.583 92.2235 -31.1428 138.945 -82.0327 GPRESSAVG: 400440 -44.5013 -165.702 -34.4879 -28.4551 115.761 99.8508 -30.5713 130.005 -86.6075 TIMING: 400440 CPU: 1212.22, 0.00290485/step Wall: 1212.22, 0.00290485/step, 0.0803352 hours remaining, 205.347656 MB of memory in use. ENERGY: 400440 720.2424 2063.9104 1982.4591 100.5062 -206187.6192 17982.4343 117.1527 0.0000 34130.5317 -149090.3823 298.0704 -183220.9141 -148996.8302 299.0234 79.2952 111.3223 557776.0131 -5.1222 -5.1161 PRESSURE: 400480 52.7856 -209.913 181.186 -65.8708 -62.17 190.769 100.086 165.382 151.985 GPRESSURE: 400480 78.4272 -229.598 155.93 -97.6964 -70.5285 168.567 140.074 121.93 234.793 PRESSAVG: 400480 -57.1872 -190.326 113.063 -25.2833 3.26345 24.383 67.183 15.5943 61.9169 GPRESSAVG: 400480 -60.2185 -195.273 108.762 -22.7755 5.08408 31.2888 74.8701 16.8335 63.3855 TIMING: 400480 CPU: 1212.34, 0.002878/step Wall: 1212.34, 0.002878/step, 0.0795608 hours remaining, 205.347656 MB of memory in use. ENERGY: 400480 750.1524 2083.4319 1970.4673 106.9494 -206441.9587 18041.2143 110.2067 0.0000 34297.8332 -149081.7035 299.5315 -183379.5366 -148980.6334 299.3494 47.5335 80.8972 556434.0360 2.6644 2.7504 PRESSURE: 400520 -100.87 -69.2285 45.1801 -24.3851 9.13309 136.951 -60.7368 42.8414 -78.9131 GPRESSURE: 400520 -88.6087 -65.2039 -9.67226 31.7251 15.2268 130.144 -64.3728 1.67375 -2.78999 PRESSAVG: 400520 -11.0856 -119.304 103.53 -27.1715 -9.69863 107.74 7.11227 34.8945 122.905 GPRESSAVG: 400520 -14.0489 -121.735 108.313 -24.8743 -11.7708 106.85 0.91293 30.1642 127.436 TIMING: 400520 CPU: 1212.46, 0.00293218/step Wall: 1212.46, 0.00293218/step, 0.0810259 hours remaining, 205.347656 MB of memory in use. ENERGY: 400520 773.2345 2018.0348 1964.9187 115.5296 -206298.6717 17743.6535 113.0188 0.0000 34385.0695 -149185.2123 300.2934 -183570.2818 -149088.1334 299.3154 -56.8832 -25.3907 556456.8355 34.0403 33.8723 PRESSURE: 400560 33.6874 56.9814 114.614 45.1807 -142.114 -180.554 22.7927 -261.442 -336.44 GPRESSURE: 400560 -30.2339 -1.81479 52.7973 72.8796 -80.4964 -156.989 29.4035 -270.444 -238.849 PRESSAVG: 400560 -24.2848 -11.0896 67.9629 2.03216 54.9865 -31.6019 -35.6786 -115.693 -103.429 GPRESSAVG: 400560 -22.0689 -15.1174 61.7913 9.35044 59.1131 -35.038 -45.9312 -112.027 -109.3 TIMING: 400560 CPU: 1212.57, 0.0028987/step Wall: 1212.57, 0.0028987/step, 0.0800686 hours remaining, 205.347656 MB of memory in use. ENERGY: 400560 743.6006 2029.2446 1967.5068 113.8124 -205714.9032 17577.8173 115.3765 0.0000 34006.5882 -149160.9569 296.9880 -183167.5451 -149058.2422 298.4033 -148.2890 -116.5264 556788.2223 -24.2423 -24.0853 PRESSURE: 400600 70.3234 -12.1868 -98.9518 -76.2382 40.9052 -86.7603 -56.7687 -151.449 -152.17 GPRESSURE: 400600 65.3877 -4.22256 -86.2308 -42.9826 100.949 -182.688 -76.4294 -72.2593 -111.222 PRESSAVG: 400600 -16.4541 52.2181 11.6871 6.57303 38.1483 -85.5387 -3.95507 -153.731 -32.7969 GPRESSAVG: 400600 -10.7807 53.4676 18.4456 9.30043 31.6269 -79.3573 4.40123 -152.904 -32.5192 TIMING: 400600 CPU: 1212.69, 0.00293801/step Wall: 1212.69, 0.00293801/step, 0.0811218 hours remaining, 205.347656 MB of memory in use. ENERGY: 400600 709.8499 2043.1541 1977.5759 119.5677 -206003.6095 17701.7485 116.2646 0.0000 34162.2540 -149173.1947 298.3475 -183335.4488 -149078.3801 298.4841 -13.6471 18.3714 555421.9447 -3.7009 -3.8910 PRESSURE: 400640 -320.095 89.9268 -75.3183 85.6956 -310.703 -26.9589 -17.5537 -60.327 -347.855 GPRESSURE: 400640 -322.561 39.1894 15.4009 34.8157 -261.106 -33.1223 -12.4935 -9.98705 -291.382 PRESSAVG: 400640 -92.1166 -0.585406 -30.6206 -36.0577 74.3313 -77.0843 10.1793 -123.153 -25.0657 GPRESSAVG: 400640 -99.823 3.89546 -32.9731 -53.2668 83.6906 -80.6361 10.5395 -115.832 -26.9374 TIMING: 400640 CPU: 1212.8, 0.00286706/step Wall: 1212.8, 0.00286706/step, 0.0791308 hours remaining, 205.347656 MB of memory in use. ENERGY: 400640 744.8878 2015.5052 1988.6259 116.8211 -205856.8431 17402.8512 114.5754 0.0000 34281.3526 -149192.2239 299.3876 -183473.5765 -149095.9243 298.7948 -326.2180 -291.6829 556300.7302 -14.2837 -14.3566 PRESSURE: 400680 -25.9977 -172.466 -124.04 -142.457 -13.2734 -293.482 -68.1639 -292.575 196.452 GPRESSURE: 400680 -34.194 -158.897 -191.488 -142.788 29.614 -273.374 -28.8301 -197.283 258.933 PRESSAVG: 400680 36.7222 -5.16355 -113.852 14.0749 -84.5383 -152.8 -45.7826 -170.048 35.8074 GPRESSAVG: 400680 33.4642 2.91818 -111.127 22.9059 -89.1192 -149.035 -46.6438 -178.931 43.0372 TIMING: 400680 CPU: 1212.92, 0.00291841/step Wall: 1212.92, 0.00291841/step, 0.0805156 hours remaining, 205.347656 MB of memory in use. ENERGY: 400680 743.0287 2050.3207 1968.4692 114.2181 -206381.4618 17859.6985 110.3002 0.0000 34385.3813 -149150.0451 300.2961 -183535.4264 -149057.6351 298.6831 52.3936 84.7842 555205.2581 -4.0029 -4.2059 PRESSURE: 400720 -173.015 -34.3227 -68.6305 14.379 25.6212 102.713 -54.6035 116.67 -193.014 GPRESSURE: 400720 -84.6513 -156.283 -69.1768 10.0426 29.247 -36.595 55.3127 44.3995 -185.351 PRESSAVG: 400720 -3.85015 -190.837 -75.8875 -154.421 114.79 -45.6018 -37.2926 -34.0833 -53.5357 GPRESSAVG: 400720 -8.23351 -192.925 -76.0854 -157.569 117.867 -50.463 -31.072 -34.1956 -52.1912 TIMING: 400720 CPU: 1213.04, 0.00291568/step Wall: 1213.04, 0.00291568/step, 0.080408 hours remaining, 205.347656 MB of memory in use. ENERGY: 400720 693.1579 2020.2702 2015.2904 108.7742 -205914.0122 17552.9552 115.7274 0.0000 34254.3989 -149153.4380 299.1522 -183407.8370 -149056.7376 299.5034 -113.4690 -80.2516 556622.5235 19.1348 19.1474 PRESSURE: 400760 -172.891 -125.243 126.344 -74.2172 -101.006 89.1363 19.7508 -8.10445 38.9064 GPRESSURE: 400760 -167.112 -124.384 61.003 -49.5511 -17.9283 105.096 15.8959 -24.2003 55.3994 PRESSAVG: 400760 -27.9268 -82.9445 -11.8355 -39.6468 27.169 30.0412 -54.3479 -4.42316 -6.37327 GPRESSAVG: 400760 -23.5778 -72.0228 -12.151 -47.3483 22.4826 31.2848 -63.4349 4.28948 -6.56038 TIMING: 400760 CPU: 1213.15, 0.00289025/step Wall: 1213.15, 0.00289024/step, 0.0796744 hours remaining, 205.347656 MB of memory in use. ENERGY: 400760 715.8581 2063.5538 1972.2507 107.3300 -206066.7550 17547.4059 118.4326 0.0000 34471.7570 -149070.1669 301.0504 -183541.9239 -148973.4036 299.1088 -78.3302 -43.2138 555596.7158 -2.3770 -2.5519 PRESSURE: 400800 -0.595458 -108.329 45.962 -65.4436 33.3006 83.9705 -99.0423 -67.2428 127.648 GPRESSURE: 400800 35.0709 -49.0552 59.7288 -137.42 111.576 115.723 -41.6552 -177.476 124.589 PRESSAVG: 400800 -5.32757 -200.221 135.62 -145.173 -8.90947 231.051 -4.7787 103.684 51.7316 GPRESSAVG: 400800 -4.36995 -217.859 140.117 -129.295 -3.4657 232.019 -0.703177 95.7816 46.69 TIMING: 400800 CPU: 1213.27, 0.00293084/step Wall: 1213.27, 0.00293085/step, 0.0807611 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400800 718.7118 2034.2396 1989.5463 109.3556 -205992.2544 17788.1870 108.0406 0.0000 34264.5809 -148979.5926 299.2411 -183244.1735 -148882.3133 299.5796 53.4510 90.4120 556055.2080 12.4982 12.9515 PRESSURE: 400840 -131.134 -120.222 239.186 -23.7905 -202.54 134.699 121.178 11.2577 -13.6557 GPRESSURE: 400840 -102.106 -77.3638 240.305 -122.678 -183.321 174.286 119.297 -24.5992 26.3206 PRESSAVG: 400840 -24.0426 -86.8391 152.044 -32.983 10.3187 211.463 31.1414 63.5878 56.7364 GPRESSAVG: 400840 -22.2189 -86.6146 143.981 -41.4441 7.04578 209.636 38.8241 65.0379 57.8289 TIMING: 400840 CPU: 1213.39, 0.00289094/step Wall: 1213.39, 0.00289094/step, 0.0796293 hours remaining, 205.347656 MB of memory in use. ENERGY: 400840 708.3989 2059.8581 1977.1230 123.0581 -205728.8702 17549.5836 108.3693 0.0000 34191.5599 -149010.9194 298.6034 -183202.4793 -148917.4106 299.9013 -115.7767 -86.3688 556680.5083 14.3375 14.2186 PRESSURE: 400880 38.6685 -150.657 66.48 12.2368 23.8244 91.5771 -61.0441 20.5734 68.0783 GPRESSURE: 400880 100.699 -184.854 57.7211 66.8747 28.4896 42.5712 -59.4631 17.003 106.033 PRESSAVG: 400880 -74.0226 -237.623 127.753 -99.3633 -65.8527 122.26 3.26918 21.5884 76.8663 GPRESSAVG: 400880 -75.1204 -242.053 127.476 -90.8073 -63.4737 120.578 -1.6482 29.873 76.5375 TIMING: 400880 CPU: 1213.5, 0.0028611/step Wall: 1213.5, 0.0028611/step, 0.0787756 hours remaining, 205.347656 MB of memory in use. ENERGY: 400880 703.3182 2041.1052 1975.2511 117.1747 -206031.0948 17824.3933 119.0085 0.0000 34289.9304 -148960.9133 299.4625 -183250.8437 -148868.7007 299.2469 43.5237 78.4073 555713.5137 -21.0030 -20.6855 PRESSURE: 400920 -223.268 -61.8249 209.404 92.365 -128.208 -85.3937 181.439 -20.1762 -22.7898 GPRESSURE: 400920 -159.974 -19.2493 201.482 122.725 -117.202 -65.2161 119.412 49.1484 9.03187 PRESSAVG: 400920 65.6508 -48.3002 81.8181 125.257 24.3449 4.14534 -4.40495 9.27145 -57.066 GPRESSAVG: 400920 65.9807 -43.7427 82.1203 120.706 18.5572 3.77804 -9.17104 10.2589 -51.764 TIMING: 400920 CPU: 1213.61, 0.0028824/step Wall: 1213.61, 0.0028824/step, 0.0793299 hours remaining, 205.347656 MB of memory in use. ENERGY: 400920 706.5026 2009.2329 2009.0877 121.9243 -205894.4843 17724.8438 119.1034 0.0000 34208.0043 -148995.7853 298.7470 -183203.7896 -148898.0142 299.0704 -124.7551 -89.3815 556599.5959 10.9766 10.9247 PRESSURE: 400960 -21.1712 -40.8282 -117.966 10.4583 -30.5858 -31.4249 -79.8758 9.93387 438.557 GPRESSURE: 400960 42.9107 -61.8919 -98.2063 28.2565 -17.2413 -59.3498 -114.215 27.4674 464.149 PRESSAVG: 400960 -133.245 -68.9173 -9.5774 35.9146 26.3949 -20.2583 -1.58672 49.589 105.177 GPRESSAVG: 400960 -134.945 -60.8581 -3.51581 37.4262 35.007 -15.755 -4.94848 42.7745 97.7546 TIMING: 400960 CPU: 1213.73, 0.00289413/step Wall: 1213.73, 0.00289414/step, 0.0796209 hours remaining, 205.347656 MB of memory in use. ENERGY: 400960 715.6018 2080.9916 1991.9843 118.8291 -206389.9142 18070.0095 117.9786 0.0000 34291.1246 -149003.3947 299.4729 -183294.5193 -148909.9137 299.4612 128.9334 163.2729 555487.9965 -0.5577 -0.7279 PRESSURE: 401000 179.208 110.024 31.6768 53.9426 21.3848 -98.1333 68.726 -28.8874 160.748 GPRESSURE: 401000 153.097 94.197 3.02962 136.392 83.6115 -81.0301 43.1829 -27.5367 217.951 PRESSAVG: 401000 2.50898 18.0182 -41.3772 13.6771 -58.2527 14.9269 9.31577 74.6884 -9.80796 GPRESSAVG: 401000 5.49013 7.38251 -44.2604 13.6692 -62.7995 16.5646 17.6253 68.9641 -9.50703 TIMING: 401000 CPU: 1213.85, 0.00295241/step Wall: 1213.85, 0.0029524/step, 0.0811911 hours remaining, 205.347656 MB of memory in use. ENERGY: 401000 719.1168 2070.2270 1976.2239 108.9335 -206194.1052 17925.0925 136.6769 0.0000 34324.5368 -148933.2979 299.7647 -183257.8347 -148834.2567 298.9645 120.4472 151.5529 556111.5435 -21.8506 -22.2721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 401000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 401000 WRITING COORDINATES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 401000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 401040 230.29 95.6228 -82.8121 6.53246 -236.904 -36.4605 -13.8311 6.89052 373.456 GPRESSURE: 401040 298.02 75.4828 -59.9476 25.4856 -222.021 38.5461 -22.0146 -50.9211 392.333 PRESSAVG: 401040 -64.8002 34.9976 11.3106 -45.6806 -191.942 -104.345 61.6849 -46.5049 134.901 GPRESSAVG: 401040 -67.7982 41.8014 12.5185 -54.2445 -191.931 -106.81 56.4616 -39.2345 137.833 TIMING: 401040 CPU: 1214.07, 0.00543281/step Wall: 1214.07, 0.00543281/step, 0.149342 hours remaining, 205.347656 MB of memory in use. ENERGY: 401040 749.9402 2052.3149 2007.5115 110.1722 -206096.9357 17846.1802 136.9152 0.0000 34342.3817 -148851.5198 299.9206 -183193.9015 -148757.5703 299.8780 122.2808 156.1105 556181.3401 -40.6137 -40.6321 PRESSURE: 401080 69.0432 -35.3286 -27.0483 -65.31 84.8745 72.6381 13.9833 62.792 425.474 GPRESSURE: 401080 129.233 -55.6185 -8.08631 -59.326 123.849 27.8255 58.446 59.6101 434.356 PRESSAVG: 401080 15.5141 137.792 11.968 62.3537 -139.975 46.8502 77.9829 61.6591 211.606 GPRESSAVG: 401080 19.2528 124.678 10.0629 70.206 -142.228 39.1348 77.4688 62.6005 210.282 TIMING: 401080 CPU: 1214.18, 0.00287139/step Wall: 1214.18, 0.0028714/step, 0.0788996 hours remaining, 205.347656 MB of memory in use. ENERGY: 401080 718.9504 2005.2811 1992.3316 110.7729 -206117.9125 17947.9420 113.4353 0.0000 34372.3362 -148856.8630 300.1822 -183229.1992 -148761.5105 299.6389 193.1307 229.1460 556631.5089 29.0482 29.1023 PRESSURE: 401120 -256.994 -42.9292 164.419 -2.68443 -76.9239 -3.99802 66.7689 0.768151 -87.7437 GPRESSURE: 401120 -227.897 -43.7046 154.74 38.4705 -89.8369 27.4269 31.7535 45.5711 -3.32619 PRESSAVG: 401120 -41.3628 34.685 47.3112 47.9312 -113.07 -8.07111 19.9596 -24.8229 44.1559 GPRESSAVG: 401120 -47.0879 46.8477 46.7533 46.4346 -111.357 5.49246 24.6684 -27.7372 48.2926 TIMING: 401120 CPU: 1214.3, 0.00287387/step Wall: 1214.3, 0.00287387/step, 0.0789357 hours remaining, 205.347656 MB of memory in use. ENERGY: 401120 713.2485 2052.2212 2009.7917 108.5792 -205828.5951 17614.6723 119.1619 0.0000 34458.4977 -148752.4226 300.9346 -183210.9203 -148655.9161 299.3357 -140.5540 -107.0201 558143.9456 -36.7589 -36.7175 PRESSURE: 401160 -10.011 95.4962 339.122 144.414 -121.286 79.5574 203.854 81.6936 181.141 GPRESSURE: 401160 0.157714 -40.8182 366.248 105.553 -47.8652 73.3686 162.56 89.9315 192.625 PRESSAVG: 401160 -67.4735 22.1274 151.88 67.5065 -96.4436 97.7641 24.0805 115.075 185.373 GPRESSAVG: 401160 -63.0229 14.9702 153.796 57.3801 -93.9569 87.6499 22.43 121.646 178.95 TIMING: 401160 CPU: 1214.41, 0.00285952/step Wall: 1214.41, 0.00285952/step, 0.0785097 hours remaining, 205.347656 MB of memory in use. ENERGY: 401160 717.8234 2047.3065 1979.5626 109.8067 -206058.7126 17992.8506 124.6648 0.0000 34348.9786 -148737.7194 299.9782 -183086.6981 -148641.1253 300.1140 16.6145 48.3059 558448.1785 7.1521 7.3235 PRESSURE: 401200 -191.991 58.787 315.296 102.071 -127.043 -101.614 255.251 -137.774 -251.16 GPRESSURE: 401200 -166.249 70.6715 430.064 48.682 -100.087 -117.076 173.958 -95.599 -209.586 PRESSAVG: 401200 -62.8912 102.06 269.011 152.102 -105.653 4.67435 155.926 -11.2623 33.6959 GPRESSAVG: 401200 -63.7525 108.442 272.297 158.722 -106.374 13.2413 155.497 -13.5965 35.4666 TIMING: 401200 CPU: 1214.52, 0.00286514/step Wall: 1214.52, 0.00286514/step, 0.0786322 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 401200 736.7858 2061.2302 2009.9222 114.1548 -205715.8407 17747.7057 114.3394 0.0000 34228.1432 -148703.5593 298.9229 -182931.7025 -148608.9254 299.4562 -190.0645 -158.6406 558958.8993 -44.9494 -44.8866 PRESSURE: 401240 448.44 40.6457 -409.832 38.3534 204.137 64.0482 -311.06 56.3078 120.936 GPRESSURE: 401240 494.882 28.6645 -387.703 -31.6036 194.744 95.3434 -313.68 -19.8318 192.076 PRESSAVG: 401240 33.7631 -45.8767 14.7217 -25.8933 5.17203 88.6464 42.0124 59.8966 -24.6854 GPRESSAVG: 401240 32.6272 -41.6649 9.64827 -29.181 7.70417 77.3989 42.8321 62.325 -26.1293 TIMING: 401240 CPU: 1214.64, 0.00286258/step Wall: 1214.64, 0.00286258/step, 0.0785301 hours remaining, 205.347656 MB of memory in use. ENERGY: 401240 686.3552 2045.7264 2004.0908 108.6072 -206248.3909 18206.1747 129.4944 0.0000 34340.8164 -148727.1256 299.9069 -183067.9420 -148627.3798 300.2204 257.8377 293.9007 557992.7443 4.7499 4.7340 PRESSURE: 401280 64.2988 -135.119 78.7008 -173.85 -214.594 248.382 257.875 136.496 -79.7862 GPRESSURE: 401280 97.2852 -128.579 -11.4059 -230.889 -203.827 256.915 259.731 86.1692 -31.0213 PRESSAVG: 401280 105.767 12.5788 -132.193 -12.9043 -182.92 159.613 23.0333 116.269 49.1146 GPRESSAVG: 401280 104.051 9.87971 -143.014 -8.42288 -182.228 155.022 20.8017 110.46 50.3581 TIMING: 401280 CPU: 1214.76, 0.00291907/step Wall: 1214.76, 0.00291907/step, 0.0800475 hours remaining, 205.347656 MB of memory in use. ENERGY: 401280 745.4866 2002.9231 1999.7501 116.6259 -206329.1401 18002.4019 117.5624 0.0000 34656.0504 -148688.3398 302.6599 -183344.3902 -148591.8560 300.8122 -76.6939 -45.8542 558620.5138 -9.3462 -9.2730 PRESSURE: 401320 -118.302 -78.2865 -22.011 -81.4502 412.998 278.1 22.9705 172.426 348.353 GPRESSURE: 401320 -15.8037 -80.9883 -22.1494 -85.2912 467.64 324.271 26.227 113.663 309.278 PRESSAVG: 401320 -1.97237 -106.505 0.462654 -131.56 -53.8776 180.206 112.011 58.237 60.0123 GPRESSAVG: 401320 1.85129 -111.615 8.55324 -134.622 -55.6695 186.895 103.452 58.5126 59.4818 TIMING: 401320 CPU: 1214.87, 0.00291949/step Wall: 1214.87, 0.00291949/step, 0.0800265 hours remaining, 205.347656 MB of memory in use. ENERGY: 401320 749.9125 2022.0809 1981.5203 112.4853 -206261.0460 18298.8149 114.6014 0.0000 34259.8483 -148721.7824 299.1998 -182981.6307 -148626.3332 299.4731 214.3499 253.7051 557846.4374 1.3875 1.8879 PRESSURE: 401360 197.365 -76.5891 -34.7635 -73.3979 40.1492 87.9306 -99.5584 -6.42798 32.4316 GPRESSURE: 401360 199.974 -125.309 97.497 -28.6111 61.996 185.123 -109.01 34.9227 116.116 PRESSAVG: 401360 -39.7431 -79.1042 42.9254 -71.6608 30.4231 93.0418 31.0195 -8.69205 72.2568 GPRESSAVG: 401360 -40.9059 -75.6084 51.076 -65.6628 28.2274 90.7193 39.1163 -10.8412 74.6498 TIMING: 401360 CPU: 1214.99, 0.00290961/step Wall: 1214.99, 0.00290961/step, 0.0797234 hours remaining, 205.347656 MB of memory in use. ENERGY: 401360 733.0305 2066.0196 1972.3892 115.3306 -205911.9143 17818.4622 117.5458 0.0000 34438.1641 -148650.9722 300.7571 -183089.1363 -148550.3559 299.3313 89.9819 126.0286 557711.9578 20.9789 20.6571 PRESSURE: 401400 -32.7869 -155.064 18.184 -122.804 148.728 25.0604 -107.141 -84.9132 -0.0762668 GPRESSURE: 401400 29.6238 -107.435 27.7315 -130.75 182.579 73.0819 -138.916 -77.4501 5.99285 PRESSAVG: 401400 67.024 -46.2367 29.9181 -28.1626 42.7781 -55.6173 -69.2783 -149.953 18.4911 GPRESSAVG: 401400 72.0831 -50.9075 20.7071 -31.4969 43.0992 -51.0684 -67.0062 -148.11 12.8474 TIMING: 401400 CPU: 1215.11, 0.00292711/step Wall: 1215.11, 0.00292711/step, 0.0801703 hours remaining, 205.347656 MB of memory in use. ENERGY: 401400 763.3053 2021.9592 1958.2007 107.7927 -205730.5690 17746.8260 108.3879 0.0000 34368.9446 -148655.1526 300.1525 -183024.0972 -148554.0307 300.2118 38.6215 72.7319 558433.8612 42.7644 42.6765 PRESSURE: 401440 163.015 35.045 -73.6325 31.5694 84.5035 -107.44 -254.753 -156.974 -270.733 GPRESSURE: 401440 160.568 -26.8909 -122.838 54.281 104.79 -43.9411 -192.62 -174.841 -190.357 PRESSAVG: 401440 123.754 -18.5777 142.341 -5.55055 83.9604 8.5571 -19.1332 -83.9126 -173.025 GPRESSAVG: 401440 121.514 -10.7994 141.579 -6.0391 80.7352 9.55194 -26.3305 -80.6496 -167.989 TIMING: 401440 CPU: 1215.22, 0.00291739/step Wall: 1215.22, 0.00291739/step, 0.0798716 hours remaining, 205.347656 MB of memory in use. ENERGY: 401440 723.0407 2095.2563 1993.9829 113.8727 -205820.5534 17584.8655 112.3694 0.0000 34530.0921 -148667.0738 301.5599 -183197.1659 -148568.3157 300.0041 -7.7384 25.0003 558146.5479 11.5631 11.4200 PRESSURE: 401480 57.6024 -62.7145 -145.894 -62.0479 -180.145 -161.971 -244.877 -47.0426 -159.832 GPRESSURE: 401480 87.4925 -123.824 -180.439 -107.263 -184.991 -168.714 -189.905 -99.8715 -84.7345 PRESSAVG: 401480 73.075 -33.1854 -49.6407 -36.4275 49.18 -173.755 -194.222 -124.327 -81.175 GPRESSAVG: 401480 69.4625 -34.9979 -45.3389 -34.1542 53.9526 -171.059 -182.011 -125.438 -81.9256 TIMING: 401480 CPU: 1215.34, 0.00291436/step Wall: 1215.34, 0.00291436/step, 0.0797563 hours remaining, 205.347656 MB of memory in use. ENERGY: 401480 733.9164 2087.3147 1977.6621 119.5914 -205754.9102 17715.8457 116.9226 0.0000 34381.8220 -148621.8354 300.2650 -183003.6574 -148524.4765 299.8639 -94.1247 -60.7445 557751.4735 13.6933 13.8298 PRESSURE: 401520 -105.803 -21.9436 -50.8488 18.3085 187.548 10.8048 -45.8487 9.63765 -104.214 GPRESSURE: 401520 -78.6377 -65.498 -73.9897 -29.1693 178.921 -6.43595 -63.9107 -83.4715 -13.7259 PRESSAVG: 401520 53.007 -6.86732 -45.7833 13.9278 23.3817 -71.4575 -91.0797 -14.7341 -96.7151 GPRESSAVG: 401520 59.9139 -2.23022 -40.3237 6.27784 18.4714 -71.7392 -92.5176 -18.8885 -97.1626 TIMING: 401520 CPU: 1215.46, 0.00293362/step Wall: 1215.46, 0.00293362/step, 0.0802507 hours remaining, 205.347656 MB of memory in use. ENERGY: 401520 714.0533 2058.6307 1974.2156 103.0402 -205708.5273 17809.8214 116.1392 0.0000 34373.5378 -148559.0891 300.1927 -182932.6269 -148457.7546 300.9364 -7.4895 28.8523 558081.3053 -6.7754 -6.2591 PRESSURE: 401560 116.908 10.2123 97.3521 9.96257 275.599 -37.7526 132.118 -9.37995 166.046 GPRESSURE: 401560 132.727 -132.227 183.017 125.026 263.921 -41.7679 140.028 -48.1903 238.759 PRESSAVG: 401560 29.7225 -16.0196 51.6057 15.7984 78.0781 -38.8718 81.326 -28.0324 -9.35877 GPRESSAVG: 401560 29.1156 -31.1943 53.2126 25.9156 77.9612 -44.0665 70.2274 -25.122 -9.93255 TIMING: 401560 CPU: 1215.58, 0.00295643/step Wall: 1215.58, 0.00295643/step, 0.0808419 hours remaining, 205.347656 MB of memory in use. ENERGY: 401560 725.6193 2067.3931 1997.0029 111.1529 -206200.2334 18169.9354 104.3027 0.0000 34383.2244 -148641.6026 300.2773 -183024.8271 -148545.7391 300.4935 186.1845 211.8025 557223.8628 32.8139 32.3814 PRESSURE: 401600 288.395 334.649 295.478 250.091 13.3601 -88.2987 368.96 -84.5247 -115.951 GPRESSURE: 401600 315.487 285.519 314.891 232.693 54.5579 -66.8672 409.557 -103.189 -78.6689 PRESSAVG: 401600 91.6859 69.9077 207.882 20.4468 53.2372 -16.5762 247.922 -7.30742 -71.3496 GPRESSAVG: 401600 87.8499 77.2267 206.579 13.7024 56.7856 -11.2896 244.774 -5.99128 -71.8777 TIMING: 401600 CPU: 1215.69, 0.00289619/step Wall: 1215.69, 0.00289619/step, 0.0791626 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 401600 708.9179 2038.0274 1991.8271 114.1880 -205590.7543 17705.9629 115.2816 0.0000 34332.3356 -148584.2137 299.8328 -182916.5493 -148488.5530 298.9211 61.9347 97.1255 558054.1699 24.5245 24.2526 PRESSURE: 401640 -119.967 166.45 -178.62 49.0827 158.728 97.4478 -69.9282 107.754 120.36 GPRESSURE: 401640 -101.034 190.312 -162.336 63.7374 158.027 88.6463 -82.7261 164.843 189.178 PRESSAVG: 401640 17.0447 51.3787 -53.204 -54.1899 -0.714482 -109.807 47.4891 -109.379 -22.2204 GPRESSAVG: 401640 18.5405 57.8177 -69.2643 -51.3677 3.26842 -119.789 63.7621 -105.219 -26.3534 TIMING: 401640 CPU: 1215.81, 0.00291273/step Wall: 1215.81, 0.00291273/step, 0.0795821 hours remaining, 205.347656 MB of memory in use. ENERGY: 401640 710.8624 2059.2037 1963.2607 111.1079 -205916.3758 17776.6628 110.6551 0.0000 34513.5045 -148671.1187 301.4150 -183184.6232 -148573.0947 299.9102 53.0404 82.0570 557953.2980 -1.9634 -1.5148 PRESSURE: 401680 127.382 119.462 6.61122 -10.1442 -175.52 -245.457 84.7437 -216.04 45.1232 GPRESSURE: 401680 155.075 88.0284 37.4004 -31.2822 -120.931 -246.782 68.9224 -204.293 59.9991 PRESSAVG: 401680 -150.21 178.488 -110.659 56.4359 105.233 -157.644 -6.52212 -123.167 85.9872 GPRESSAVG: 401680 -154.451 181.063 -99.8021 49.8538 102.736 -146.527 -19.8949 -128.74 91.9471 TIMING: 401680 CPU: 1215.92, 0.00290726/step Wall: 1215.92, 0.00290726/step, 0.0794004 hours remaining, 205.347656 MB of memory in use. ENERGY: 401680 705.2502 2057.6040 2031.4207 114.5699 -206077.1301 17791.2506 123.3481 0.0000 34551.5136 -148702.1730 301.7470 -183253.6866 -148608.9685 301.0150 -1.0050 31.3811 558201.0070 13.6700 13.4105 PRESSURE: 401720 -327.897 107.69 29.9193 49.8682 -119.42 11.8978 -23.4032 -22.0187 134.962 GPRESSURE: 401720 -310.135 118.988 75.8559 1.17758 -60.0355 55.997 24.0514 24.0494 153.349 PRESSAVG: 401720 -72.3597 139.117 4.50473 37.1669 -24.8424 -125.016 32.6897 -120.17 63.2529 GPRESSAVG: 401720 -67.915 134.556 1.88498 37.4243 -28.721 -126.244 45.0533 -118.521 63.8394 TIMING: 401720 CPU: 1216.04, 0.00294026/step Wall: 1216.04, 0.00294026/step, 0.0802692 hours remaining, 205.347656 MB of memory in use. ENERGY: 401720 733.0100 2054.9748 1981.5416 114.5827 -205626.8191 17559.7333 122.5751 0.0000 34387.2679 -148673.1336 300.3126 -183060.4015 -148569.7222 300.1799 -104.1181 -72.2738 558808.2939 -11.3164 -10.9322 PRESSURE: 401760 10.4098 -23.8142 50.3167 -0.278775 -107.114 -7.2101 -158.113 -51.098 -233.256 GPRESSURE: 401760 25.281 27.6124 92.5063 47.5594 -69.2266 20.5519 -188.609 -71.2854 -183.895 PRESSAVG: 401760 65.2826 -136.618 57.185 -141.88 -63.0479 -52.9951 -101.631 -89.6896 6.1389 GPRESSAVG: 401760 67.3831 -144.39 58.6391 -135.599 -66.8312 -60.0702 -96.1789 -84.4113 8.74453 TIMING: 401760 CPU: 1216.16, 0.0029088/step Wall: 1216.16, 0.0029088/step, 0.0793778 hours remaining, 205.347656 MB of memory in use. ENERGY: 401760 744.7545 2077.7007 2017.0060 99.6289 -205655.0296 17627.2743 122.3146 0.0000 34321.2195 -148645.1311 299.7357 -182966.3506 -148549.5545 300.2194 -109.9870 -75.9468 559150.7970 2.7912 3.0988 PRESSURE: 401800 224.378 -75.1559 244.994 -56.3939 231.003 98.8656 -11.5066 -29.2794 64.5658 GPRESSURE: 401800 218.124 -6.66582 249.516 -67.1607 244.876 113.528 -88.8211 -53.6572 154.127 PRESSAVG: 401800 37.2046 -21.8736 166.596 -3.12281 31.8887 -49.552 -42.6931 -127.253 -22.73 GPRESSAVG: 401800 35.8489 -10.4649 174.467 -5.17817 35.0722 -34.9932 -55.8377 -137.561 -24.5512 TIMING: 401800 CPU: 1216.27, 0.00289517/step Wall: 1216.27, 0.00289517/step, 0.0789738 hours remaining, 205.347656 MB of memory in use. ENERGY: 401800 713.1520 2042.5095 1993.5627 110.5750 -205858.3798 18061.2375 116.2225 0.0000 34228.4167 -148592.7040 298.9253 -182821.1207 -148498.9895 299.8070 173.3157 205.7090 558103.3361 15.4545 15.4566 PRESSURE: 401840 243.711 92.9716 209.045 120 -46.8279 60.8924 -52.8686 -115.98 -111.816 GPRESSURE: 401840 287.209 118.833 232.577 120.309 -21.0054 20.341 -58.099 -75.2519 -88.6721 PRESSAVG: 401840 111.727 59.4196 191.762 85.4068 -23.2542 89.5763 -83.1883 -68.8201 6.9406 GPRESSAVG: 401840 106.605 52.7411 181.613 90.0912 -20.0542 79.6251 -78.9472 -66.4875 8.13022 TIMING: 401840 CPU: 1216.39, 0.00290684/step Wall: 1216.39, 0.00290684/step, 0.0792599 hours remaining, 205.347656 MB of memory in use. ENERGY: 401840 727.4626 2047.5721 1995.8458 109.6748 -205862.9914 17854.6000 111.9210 0.0000 34391.2224 -148624.6927 300.3471 -183015.9151 -148525.9739 299.6625 28.3558 59.1771 558015.2184 31.8043 31.5602 PRESSURE: 401880 281.859 56.2626 273.325 43.6071 -127.47 42.4648 90.5291 -34.2109 -344.406 GPRESSURE: 401880 282.077 28.713 238.336 91.3526 -82.6534 -38.2537 151.482 4.34071 -285.746 PRESSAVG: 401880 52.4595 37.3541 241.037 45.7884 -33.7413 76.7296 12.9373 -71.2765 -219.086 GPRESSAVG: 401880 57.5538 35.3443 243.668 39.4252 -37.2374 74.6146 13.4718 -68.4446 -219.947 TIMING: 401880 CPU: 1216.51, 0.00293059/step Wall: 1216.51, 0.00293059/step, 0.0798748 hours remaining, 205.347656 MB of memory in use. ENERGY: 401880 710.0680 2058.5399 2001.7803 128.3083 -205681.9103 17839.7944 120.7841 0.0000 34169.8919 -148652.7434 298.4142 -182822.6353 -148556.3834 299.3115 -63.3392 -28.7739 558688.5271 -66.7894 -66.5436 PRESSURE: 401920 450.243 56.0646 162.579 -0.433905 159.424 152.553 146.773 170.566 -213.818 GPRESSURE: 401920 476.71 104.54 168.637 -27.3365 199.495 85.3627 165.909 198.461 -189.478 PRESSAVG: 401920 220.361 61.268 185.666 19.6795 62.8727 47.0427 90.5785 13.8167 -185.204 GPRESSAVG: 401920 214.638 66.161 181.638 19.0078 70.8739 46.1352 88.7275 23.293 -187.786 TIMING: 401920 CPU: 1216.62, 0.00291122/step Wall: 1216.62, 0.00291122/step, 0.0793146 hours remaining, 205.347656 MB of memory in use. ENERGY: 401920 690.8549 2103.6128 1985.0547 106.6035 -206005.9191 18010.6074 118.4392 0.0000 34389.7820 -148600.9645 300.3345 -182990.7465 -148509.2103 299.4959 131.9495 162.2423 558090.7106 32.6767 32.5754 PRESSURE: 401960 -72.8452 -72.8791 112.071 -170.337 94.5885 -142.243 157.625 -18.2323 -230.403 GPRESSURE: 401960 -55.2162 -39.4146 123.191 -215.13 73.4508 -217.042 150.649 -33.7838 -135.512 PRESSAVG: 401960 102.77 -29.4656 -70.2571 -105.231 42.0324 -31.2949 -37.2202 56.1317 -71.2073 GPRESSAVG: 401960 106.69 -36.3276 -77.9493 -99.476 39.0372 -15.4411 -41.089 43.6169 -71.3219 TIMING: 401960 CPU: 1216.74, 0.00291767/step Wall: 1216.74, 0.00291767/step, 0.079458 hours remaining, 205.347656 MB of memory in use. ENERGY: 401960 748.9904 1985.4065 1979.5332 118.5863 -206157.8684 17967.3127 107.4956 0.0000 34660.3214 -148590.2224 302.6972 -183250.5437 -148502.1964 300.9185 -69.5531 -39.0925 556678.8151 24.5317 24.8019 PRESSURE: 402000 209.648 -80.3724 -196.022 -198.793 2.40056 182.4 -88.1467 232.379 10.8053 GPRESSURE: 402000 256.386 -30.6179 -110.57 -174.523 9.52677 224.202 -73.6179 245.213 49.1783 PRESSAVG: 402000 78.1609 -34.3058 -19.264 -145.462 -23.6544 -109.914 64.939 -21.7627 -72.5738 GPRESSAVG: 402000 80.9552 -37.4577 -13.5523 -146.832 -22.1342 -116.345 66.7368 -12.7005 -76.5266 TIMING: 402000 CPU: 1216.86, 0.00298249/step Wall: 1216.86, 0.00298249/step, 0.08119 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 402000 776.7531 2025.5389 1988.6752 100.5419 -206009.6675 17974.2603 113.7838 0.0000 34363.8195 -148666.2948 300.1078 -183030.1143 -148570.8907 301.2177 74.2845 105.0303 557360.8193 -6.0224 -5.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 402000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 402000 WRITING COORDINATES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 402000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 402040 121.662 34.0879 -91.549 -39.3387 -171.224 6.52494 38.5198 -3.02635 36.5763 GPRESSURE: 402040 145.977 6.10753 -77.1288 -50.9653 -123.789 44.2394 66.4869 7.27752 71.5217 PRESSAVG: 402040 7.27468 98.4574 -143.592 -3.11354 37.2084 58.4447 -22.4279 80.2661 50.2862 GPRESSAVG: 402040 11.2983 105.03 -137.561 -5.38365 31.7453 52.971 -22.3927 83.5584 51.8263 TIMING: 402040 CPU: 1217.16, 0.00756181/step Wall: 1217.16, 0.00756181/step, 0.205765 hours remaining, 205.347656 MB of memory in use. ENERGY: 402040 714.7177 2087.7175 1989.7122 110.5088 -205838.7944 17766.7684 118.8919 0.0000 34375.2424 -148675.2354 300.2075 -183050.4779 -148576.0810 299.6929 -4.3285 31.2365 557584.1046 31.5897 31.6233 PRESSURE: 402080 -127.908 252.919 -372.628 256.005 -108.565 17.3324 -226.363 -84.6665 -151.497 GPRESSURE: 402080 -101.795 307.227 -337.345 234.495 -54.1826 74.3451 -178.459 -91.572 -134.202 PRESSAVG: 402080 223.742 102.283 -181.545 62.4976 -95.8891 36.4669 -39.5385 -30.0978 -42.5459 GPRESSAVG: 402080 215.795 100.102 -177.04 68.8478 -93.2542 35.607 -47.5637 -39.3468 -36.7684 TIMING: 402080 CPU: 1217.28, 0.00290062/step Wall: 1217.28, 0.00290062/step, 0.0788968 hours remaining, 205.347656 MB of memory in use. ENERGY: 402080 714.6275 2113.6520 1993.3480 118.6906 -205603.7665 17531.2493 113.7742 0.0000 34344.3353 -148674.0896 299.9376 -183018.4249 -148584.1133 299.8770 -129.3232 -96.7267 557344.9369 28.4358 28.5907 PRESSURE: 402120 -347.687 37.9273 -243.565 116.441 11.0486 4.58732 -88.7437 -70.4103 -405.974 GPRESSURE: 402120 -251.093 121.214 -176.847 61.7298 -16.8671 -48.6939 -111.329 -22.0427 -377.451 PRESSAVG: 402120 -115.139 84.2524 -207.248 128.903 99.067 10.6269 -51.2069 -92.4091 -35.7522 GPRESSAVG: 402120 -112.803 89.1518 -211.566 119.818 95.5639 11.9153 -50.288 -89.1029 -36.4798 TIMING: 402120 CPU: 1217.4, 0.00294152/step Wall: 1217.4, 0.00294152/step, 0.0799767 hours remaining, 205.347656 MB of memory in use. ENERGY: 402120 730.0620 2117.6816 1970.0793 110.7411 -205197.5257 17344.9629 117.2264 0.0000 34187.8472 -148618.9251 298.5710 -182806.7723 -148524.4205 299.8395 -247.5372 -215.1371 559096.0171 -17.2747 -17.9065 PRESSURE: 402160 -349.536 -53.0684 209.572 28.9844 -61.079 125.6 248.48 111.971 -503.957 GPRESSURE: 402160 -354.385 -77.617 256.508 -21.2485 -21.1974 101.035 174.349 137.313 -440.431 PRESSAVG: 402160 -100.558 25.6008 -16.4497 124.142 109.722 108.141 87.5505 51.9167 -137.544 GPRESSAVG: 402160 -103.47 27.4758 -20.5188 123.945 117.111 96.7909 93.563 60.96 -142.585 TIMING: 402160 CPU: 1217.51, 0.00293263/step Wall: 1217.51, 0.00293263/step, 0.0797023 hours remaining, 205.347656 MB of memory in use. ENERGY: 402160 700.2322 2130.4244 1973.3466 116.7012 -205080.5285 17161.5348 118.8410 0.0000 34275.4781 -148603.9701 299.3363 -182879.4483 -148505.2195 300.0386 -304.8574 -272.0047 560065.3651 -42.7931 -42.9815 PRESSURE: 402200 -127.666 7.55777 -24.4911 36.1943 4.06718 -58.3486 -33.7346 27.1103 -402.509 GPRESSURE: 402200 -111.936 59.4311 -84.2697 32.3714 30.6215 -173.502 -31.5449 75.7524 -350.754 PRESSAVG: 402200 -2.60194 -97.0978 -28.6113 -49.5563 149.079 -10.7123 -21.5307 20.254 -177.343 GPRESSAVG: 402200 -4.88946 -100.05 -25.0351 -58.1008 145.831 1.56101 -22.9282 10.8844 -170.494 TIMING: 402200 CPU: 1217.63, 0.00289873/step Wall: 1217.63, 0.00289874/step, 0.078749 hours remaining, 205.347656 MB of memory in use. ENERGY: 402200 728.3734 2085.6638 1991.2313 105.0042 -205344.4262 17507.5816 122.9683 0.0000 34163.4579 -148640.1457 298.3580 -182803.6036 -148553.7957 300.1445 -175.3693 -144.0228 560419.4347 -10.2887 -9.8507 PRESSURE: 402240 -84.0293 -59.0928 32.2785 -92.7248 -98.0209 105.401 -8.56355 141.606 -51.6561 GPRESSURE: 402240 -36.8806 -128.454 31.9462 -22.3976 -73.4359 105.584 10.1475 93.8953 -23.4056 PRESSAVG: 402240 -39.7132 -3.07169 15.1866 -1.6049 116.937 -34.1759 -25.7018 38.4523 -110.979 GPRESSAVG: 402240 -36.2396 -0.13979 6.21174 10.4323 114.684 -29.5866 -27.9257 30.3638 -112.97 TIMING: 402240 CPU: 1217.75, 0.00290488/step Wall: 1217.75, 0.00290488/step, 0.0788836 hours remaining, 205.347656 MB of memory in use. ENERGY: 402240 716.2385 2061.8219 1973.5630 110.7669 -205580.0422 17598.9303 110.3371 0.0000 34416.2398 -148592.1447 300.5656 -183008.3845 -148500.9094 299.4880 -77.9021 -44.5740 559458.7278 -11.2518 -11.5084 PRESSURE: 402280 3.50639 -126.917 -57.1543 -174.463 -294.057 128.637 -116.131 70.8498 -289.02 GPRESSURE: 402280 11.9186 -99.4524 22.0877 -167.083 -262.075 190.88 -82.7137 82.3478 -233.145 PRESSAVG: 402280 5.301 -50.7694 -1.14172 -101.406 -80.6216 158.851 -45.1321 147.419 38.5886 GPRESSAVG: 402280 -0.973672 -52.0455 7.01423 -95.7847 -74.1338 165.591 -43.4437 148.782 37.954 TIMING: 402280 CPU: 1217.86, 0.00293304/step Wall: 1217.86, 0.00293304/step, 0.0796159 hours remaining, 205.347656 MB of memory in use. ENERGY: 402280 719.6510 2105.6647 1980.3420 102.3540 -205702.1652 17679.7429 114.7556 0.0000 34411.8596 -148587.7953 300.5273 -182999.6548 -148490.5441 300.1560 -193.1902 -161.1003 559499.3983 -12.2440 -12.3845 PRESSURE: 402320 -239.116 -50.893 81.9725 -147.207 21.1662 105.199 3.82741 0.41167 -148.26 GPRESSURE: 402320 -215.652 -28.0775 160.765 -10.6002 25.7863 24.5594 -15.2391 26.8291 -89.5235 PRESSAVG: 402320 -85.5325 -25.1036 27.1096 -93.0338 55.3326 56.4302 -40.2636 -36.4022 32.607 GPRESSAVG: 402320 -80.1112 -36.4193 38.1045 -92.5305 48.3245 48.1406 -40.9671 -34.3725 33.5721 TIMING: 402320 CPU: 1217.98, 0.00292501/step Wall: 1217.98, 0.00292501/step, 0.0793653 hours remaining, 205.347656 MB of memory in use. ENERGY: 402320 723.5331 2074.9248 1973.5194 128.0319 -205553.5530 17585.2378 110.5682 0.0000 34315.9345 -148641.8033 299.6896 -182957.7377 -148545.7969 299.2955 -122.0699 -93.1297 559257.8667 0.8023 0.5951 PRESSURE: 402360 -53.4406 218.002 98.6946 51.4571 -387.737 52.1528 5.00235 51.9505 -151.477 GPRESSURE: 402360 -4.49591 169.916 98.0074 22.724 -361.03 62.864 100.311 170.362 -126.868 PRESSAVG: 402360 42.1612 144.948 159.651 2.47752 -148.998 138.063 79.6584 76.3228 116.865 GPRESSAVG: 402360 41.6697 154.464 139.273 -5.9484 -148.045 131.428 91.8481 83.9177 116.946 TIMING: 402360 CPU: 1218.1, 0.00292405/step Wall: 1218.1, 0.00292404/step, 0.0793066 hours remaining, 205.347656 MB of memory in use. ENERGY: 402360 741.0528 2083.8547 2006.6591 114.3299 -205218.2814 17528.8149 114.2616 0.0000 33963.4023 -148665.9061 296.6108 -182629.3084 -148572.0383 298.6808 -197.5517 -164.1313 559106.3082 3.3428 3.5236 PRESSURE: 402400 -50.0096 211.325 221.116 66.0435 -215.044 116.508 148.99 145.46 -65.7554 GPRESSURE: 402400 -24.7995 148.198 186.319 37.675 -163.34 27.6649 109.969 116.733 -31.8104 PRESSAVG: 402400 80.7123 56.7271 108.487 -92.1978 36.6411 131.528 38.4303 157.368 -30.4892 GPRESSAVG: 402400 83.0273 52.2061 114.359 -86.867 33.7015 130.267 25.2775 160.782 -29.9429 TIMING: 402400 CPU: 1218.21, 0.00291015/step Wall: 1218.21, 0.00291015/step, 0.0788973 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 402400 736.5074 2095.3246 1995.4220 100.3755 -205911.1683 17726.4900 109.1382 0.0000 34512.1875 -148635.7231 301.4035 -183147.9105 -148538.4943 300.6643 -110.2698 -73.3166 558219.0388 28.9547 28.9286 PRESSURE: 402440 -326.551 -53.3058 145.003 -146.099 -316.046 29.0884 77.5287 69.8536 -116.008 GPRESSURE: 402440 -279.519 -66.3562 211.003 -108.661 -240.314 4.66714 76.3944 158.984 -135.429 PRESSAVG: 402440 -20.3484 74.1716 115.521 -53.5954 49.339 43.0189 25.8362 71.3213 72.3646 GPRESSAVG: 402440 -28.3997 75.0377 123.313 -54.1385 55.893 49.1091 22.4119 67.4095 75.122 TIMING: 402440 CPU: 1218.33, 0.00290129/step Wall: 1218.33, 0.00290129/step, 0.0786249 hours remaining, 205.347656 MB of memory in use. ENERGY: 402440 765.3636 2081.8033 1981.9585 105.7851 -205928.5852 17612.0185 119.8979 0.0000 34524.7817 -148736.9767 301.5135 -183261.7584 -148630.7926 301.0602 -252.8682 -218.4205 558357.3919 33.7851 34.2051 PRESSURE: 402480 -3.48144 108.957 48.0351 65.4173 225.36 -176.944 41.1673 -165.292 -347.043 GPRESSURE: 402480 104.418 66.8525 87.1001 133.931 184.566 -168.847 41.6579 -200.195 -315.038 PRESSAVG: 402480 87.6441 42.793 104.437 -19.4208 -55.7127 -137.446 80.7541 -100.81 3.03476 GPRESSAVG: 402480 93.9194 44.9386 92.0377 -23.4421 -59.7025 -144.282 89.6293 -98.7421 1.21669 TIMING: 402480 CPU: 1218.45, 0.00291428/step Wall: 1218.45, 0.00291428/step, 0.0789447 hours remaining, 205.347656 MB of memory in use. ENERGY: 402480 732.1352 2050.5400 1958.9942 104.3330 -205943.4095 17827.1341 119.3202 0.0000 34438.5471 -148712.4057 300.7604 -183150.9528 -148622.1942 300.9365 -41.7213 -8.6844 558067.6784 11.6554 11.8112 PRESSURE: 402520 22.3201 -75.5495 52.8819 -66.7689 -66.1781 -42.5218 42.6868 -121.188 -119.404 GPRESSURE: 402520 63.2359 -119.287 20.8598 27.6105 -40.004 22.5021 -1.89894 -136.171 -90.9646 PRESSAVG: 402520 -25.1687 68.4579 40.9211 47.7978 21.589 -95.7231 33.9512 -122.2 -127.843 GPRESSAVG: 402520 -19.347 73.4806 38.5507 42.1815 18.0401 -77.7643 26.6458 -130.226 -131.316 TIMING: 402520 CPU: 1218.56, 0.00289651/step Wall: 1218.56, 0.00289651/step, 0.0784312 hours remaining, 205.347656 MB of memory in use. ENERGY: 402520 761.5304 2015.5781 2009.1974 114.8230 -205936.1566 17769.1803 111.3594 0.0000 34427.3334 -148727.1545 300.6625 -183154.4880 -148629.1622 300.4008 -54.4206 -22.5776 557467.0649 -43.8076 -44.2076 PRESSURE: 402560 -177.385 -42.1657 -84.6168 47.3741 187.136 -132.414 -54.466 -262.196 19.8141 GPRESSURE: 402560 -179.464 -28.3942 -104.909 101.916 227.049 -233.203 -76.6178 -205.325 71.0702 PRESSAVG: 402560 -66.3079 -16.3066 -78.2956 36.4359 62.0474 -50.2497 -76.6234 -164.801 37.3713 GPRESSAVG: 402560 -76.4512 -19.9237 -72.3929 50.805 67.43 -57.0361 -71.3595 -163.218 41.6167 TIMING: 402560 CPU: 1218.68, 0.00288937/step Wall: 1218.68, 0.00288937/step, 0.0782055 hours remaining, 205.347656 MB of memory in use. ENERGY: 402560 742.5766 2042.3959 1961.7214 110.7874 -205912.4225 17930.8048 113.0500 0.0000 34200.5800 -148810.5064 298.6822 -183011.0864 -148706.0847 300.3917 9.8553 39.5517 557388.1770 11.0369 10.8652 PRESSURE: 402600 82.7252 -99.8841 -236.369 -4.5267 183.445 212.572 -91.1223 83.6912 -72.9991 GPRESSURE: 402600 130.983 -102.943 -274.774 90.2002 171.004 127.282 -60.0881 94.9556 -23.8242 PRESSAVG: 402600 0.861214 -55.3153 -57.1022 47.4332 -1.88397 68.5331 34.1113 -65.9023 11.0063 GPRESSAVG: 402600 2.21633 -53.0633 -63.9238 50.772 0.590543 58.5185 37.4117 -61.7605 8.37868 TIMING: 402600 CPU: 1218.79, 0.00285538/step Wall: 1218.79, 0.00285539/step, 0.077254 hours remaining, 205.347656 MB of memory in use. ENERGY: 402600 718.5875 2082.1159 1956.1573 102.0933 -206238.4063 17830.1095 115.1736 0.0000 34642.8245 -148791.3446 302.5444 -183434.1691 -148693.4967 299.6286 64.3902 92.7210 556878.7749 3.3279 3.7285 PRESSURE: 402640 31.362 6.81653 -25.0863 49.5895 -106.099 217.648 127.039 102.667 294.821 GPRESSURE: 402640 34.6322 -9.16571 -70.5705 74.7764 -10.033 208.015 15.0849 134.942 290.222 PRESSAVG: 402640 17.1899 -59.8965 -138.161 -2.67673 7.32927 162.33 10.7041 30.5763 131.641 GPRESSAVG: 402640 15.5839 -58.7754 -125.251 -13.9564 3.76336 160.138 9.31031 29.7495 136.987 TIMING: 402640 CPU: 1218.91, 0.0029042/step Wall: 1218.91, 0.0029042/step, 0.0785424 hours remaining, 205.347656 MB of memory in use. ENERGY: 402640 745.7288 2028.8463 1977.9825 109.4948 -206272.1920 17917.3797 118.4298 0.0000 34473.8527 -148900.4774 301.0687 -183374.3302 -148806.7698 300.9729 73.3614 104.9405 557052.3742 52.0535 52.1115 PRESSURE: 402680 160.853 38.267 -0.4683 41.6978 -20.5615 -72.084 150.65 -87.7769 -23.5625 GPRESSURE: 402680 131.179 -18.1868 -148.048 75.5067 31.0058 -142.006 197.948 -86.2541 44.8165 PRESSAVG: 402680 -85.7531 -40.0281 -176.349 -15.4711 -30.7902 43.5885 -17.58 -27.3361 129.471 GPRESSAVG: 402680 -77.4639 -47.0731 -189.48 -7.47341 -26.954 45.0645 -10.5723 -24.4692 117.877 TIMING: 402680 CPU: 1219.02, 0.00288802/step Wall: 1219.02, 0.00288802/step, 0.0780728 hours remaining, 205.347656 MB of memory in use. ENERGY: 402680 722.0927 2091.4330 1959.0657 114.0408 -206039.2504 17783.4376 111.7887 0.0000 34331.9267 -148925.4654 299.8293 -183257.3921 -148830.0361 300.3370 38.9098 69.0005 557474.5774 4.3093 4.4864 PRESSURE: 402720 102.118 26.0728 -50.9811 8.65353 -299.973 90.6627 18.2414 163.578 89.2011 GPRESSURE: 402720 82.5539 96.2218 -14.2279 -57.8671 -185.871 121.417 -14.0402 109.787 94.2858 PRESSAVG: 402720 94.2955 -15.1534 -61.8024 -20.9098 -75.556 -74.3604 58.5159 -35.656 -29.5621 GPRESSAVG: 402720 85.5613 -7.16559 -54.8788 -31.4171 -71.3988 -66.3086 45.3424 -33.5696 -25.1778 TIMING: 402720 CPU: 1219.14, 0.00291846/step Wall: 1219.14, 0.00291846/step, 0.0788632 hours remaining, 205.347656 MB of memory in use. ENERGY: 402720 731.3225 2083.8193 1962.6768 108.9513 -206204.4771 17872.9742 108.1259 0.0000 34464.5224 -148872.0846 300.9872 -183336.6070 -148774.4269 300.0965 -36.2179 -3.0104 557116.5634 -3.6075 -3.6718 PRESSURE: 402760 -12.2224 -204.656 34.5341 -215.507 178.933 -117.714 -4.63738 -86.2519 -194.538 GPRESSURE: 402760 55.2889 -242.634 -74.6866 -116.778 143.559 -5.53145 81.0249 -98.1119 -121.727 PRESSAVG: 402760 103.463 -12.8538 11.7809 -29.4963 -167.228 17.672 18.1909 74.9871 -61.7995 GPRESSAVG: 402760 110.046 -16.4739 4.73121 -27.9106 -175.527 23.4399 21.1742 61.8441 -60.1733 TIMING: 402760 CPU: 1219.26, 0.00291639/step Wall: 1219.26, 0.00291639/step, 0.0787748 hours remaining, 205.347656 MB of memory in use. ENERGY: 402760 686.4674 2046.1669 1971.3968 116.8676 -206008.8031 17784.3514 121.5232 0.0000 34374.2695 -148907.7604 300.1990 -183282.0298 -148814.5690 299.7329 -9.2756 25.7071 556419.4188 -41.8549 -41.8850 PRESSURE: 402800 176.929 -86.0351 97.9925 -105.193 290.056 14.7947 12.3978 -6.28592 174.76 GPRESSURE: 402800 184.463 -138.181 43.2249 -85.5011 338.958 29.4837 21.0933 -73.0211 211.14 PRESSAVG: 402800 -2.17383 -9.81248 85.8357 -22.8537 184.635 -12.6355 13.0664 -15.4858 -173.441 GPRESSAVG: 402800 -0.624355 -8.06653 101.884 -21.5142 182.359 -22.9201 8.25441 -2.59366 -171.371 TIMING: 402800 CPU: 1219.37, 0.00288362/step Wall: 1219.37, 0.00288363/step, 0.0778579 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 402800 708.4683 2062.1456 1990.5973 120.6660 -206318.7959 18117.7563 116.2477 0.0000 34272.7613 -148930.1534 299.3125 -183202.9147 -148836.9978 299.5285 213.9151 244.8533 555308.3846 3.0068 3.4546 PRESSURE: 402840 -138.757 51.7158 47.954 50.6433 62.1187 20.8589 -63.6348 -30.1743 -249.453 GPRESSURE: 402840 -111.545 -7.44426 23.2014 57.8294 77.5892 40.2276 -83.9666 -51.4865 -195.428 PRESSAVG: 402840 46.834 -28.7002 146.309 -33.476 -19.8359 32.522 31.1191 8.68396 -82.8109 GPRESSAVG: 402840 40.6804 -31.7267 133.901 -34.8057 -16.2962 38.9284 31.443 1.38914 -80.7112 TIMING: 402840 CPU: 1219.49, 0.00292685/step Wall: 1219.49, 0.00292685/step, 0.0789924 hours remaining, 205.347656 MB of memory in use. ENERGY: 402840 732.8969 2101.1784 1997.9754 105.6084 -206087.9760 17582.9061 115.0797 0.0000 34548.7108 -148903.6203 301.7225 -183452.3311 -148811.0448 300.5439 -108.6970 -76.4612 554971.6120 -18.6042 -18.7757 PRESSURE: 402880 256.791 154.883 37.6627 148.524 48.923 278.976 -57.8126 238.065 112.092 GPRESSURE: 402880 286.602 169.74 125.379 239.722 70.6705 282.369 -94.6654 254.264 163.928 PRESSAVG: 402880 78.6734 146.967 -21.7949 146.522 118.255 55.38 -107.143 -2.65722 -148.302 GPRESSAVG: 402880 82.1857 153.126 -26.895 150.81 117.235 42.8164 -98.8226 10.1355 -149.746 TIMING: 402880 CPU: 1219.6, 0.00287899/step Wall: 1219.6, 0.00287899/step, 0.0776687 hours remaining, 205.386719 MB of memory in use. ENERGY: 402880 710.0269 2073.2345 1972.5167 100.3004 -206305.0621 18053.6952 117.1692 0.0000 34377.5420 -148900.5772 300.2276 -183278.1192 -148802.4089 301.0355 139.2687 173.7335 554487.2037 16.2088 16.5581 PRESSURE: 402920 -118.579 53.408 299.31 24.3134 -46.906 221.677 151.683 234.168 13.8243 GPRESSURE: 402920 -72.6418 87.7725 238.033 53.6999 -22.2974 302.745 167.958 143.907 47.7385 PRESSAVG: 402920 168.432 123.651 133.749 97.1887 -44.0853 123.905 2.36802 116.397 -118.248 GPRESSAVG: 402920 161.521 121.713 146.878 94.5533 -37.9342 138.118 -0.21153 104.577 -117.936 TIMING: 402920 CPU: 1219.72, 0.00291746/step Wall: 1219.72, 0.00291746/step, 0.0786743 hours remaining, 205.386719 MB of memory in use. ENERGY: 402920 697.0213 2070.1641 1998.6922 107.8436 -206097.0529 17720.4406 127.0612 0.0000 34509.1893 -148866.6405 301.3773 -183375.8298 -148769.4943 300.8418 -50.5536 -15.7336 555142.9649 2.0330 1.8835 PRESSURE: 402960 -52.8904 17.2023 -26.2056 -20.4912 -158.814 -55.5244 -122.401 61.9617 152.535 GPRESSURE: 402960 -28.9501 -60.218 43.8006 13.0024 -64.9619 -57.1432 -49.7815 60.4915 123.439 PRESSAVG: 402960 -77.9595 82.9305 80.9214 52.2087 -2.68912 -8.5512 -49.8794 50.3109 31.195 GPRESSAVG: 402960 -75.2164 88.4284 78.4042 62.8714 -6.4959 -17.5436 -40.6935 48.6842 32.4615 TIMING: 402960 CPU: 1219.84, 0.00293885/step Wall: 1219.84, 0.00293885/step, 0.0792182 hours remaining, 205.386719 MB of memory in use. ENERGY: 402960 770.0184 2078.8752 1986.7156 92.5111 -206153.4167 17743.2976 115.3268 0.0000 34474.7168 -148891.9550 301.0763 -183366.6718 -148793.4639 300.7476 -19.7231 9.8424 554392.8016 -16.4845 -16.4169 PRESSURE: 403000 -35.0391 -71.2854 88.5066 -82.939 -91.5189 -27.236 71.4978 49.3528 139.968 GPRESSURE: 403000 5.8869 -62.8413 108.71 -29.4891 -98.5743 -10.4959 99.5866 56.084 192.884 PRESSAVG: 403000 19.4385 83.7706 125.328 61.0161 -63.9631 -11.9315 64.0051 99.6182 189.508 GPRESSAVG: 403000 26.8364 71.232 123.845 66.6946 -70.5226 -7.69012 49.8224 108.59 189.171 TIMING: 403000 CPU: 1219.96, 0.00300776/step Wall: 1219.96, 0.00300775/step, 0.0810423 hours remaining, 205.386719 MB of memory in use. ENERGY: 403000 727.9069 2137.2283 1994.8902 109.0906 -205976.3866 17702.0033 112.9559 0.0000 34331.2441 -148861.0673 299.8233 -183192.3114 -148765.3396 300.7088 4.4701 33.3988 555900.9714 48.3279 48.4950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 403000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 403000 WRITING COORDINATES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 403000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 403040 108.603 -81.3259 -79.8024 -60.7001 -109.384 16.9795 -33.7543 154.189 399.205 GPRESSURE: 403040 134.435 -119.273 41.2009 -41.431 -4.28337 -47.6902 -72.9139 210.977 375.346 PRESSAVG: 403040 -64.114 9.34619 11.9172 10.5674 -69.3862 -153.335 39.2592 -74.7779 178.86 GPRESSAVG: 403040 -72.9937 5.55025 13.4431 6.77661 -56.5636 -153.593 43.3302 -79.1202 175.462 TIMING: 403040 CPU: 1220.13, 0.00430832/step Wall: 1220.13, 0.00430832/step, 0.116037 hours remaining, 205.386719 MB of memory in use. ENERGY: 403040 697.2060 2091.6913 2013.8769 112.4629 -205984.0265 17767.5475 115.5505 0.0000 34342.5963 -148843.0951 299.9224 -183185.6914 -148745.4503 299.7879 132.8081 168.4995 555798.0715 15.1200 15.3014 PRESSURE: 403080 -320.592 -167.858 -8.30041 -123.124 -4.26994 -223.769 68.1257 -10.9723 -94.6412 GPRESSURE: 403080 -240.661 -146.698 -11.0945 -89.8886 17.7577 -171.666 112.398 -36.1273 -110.774 PRESSAVG: 403080 -86.1483 -140.871 -33.0395 -110.534 25.4852 -201.666 14.5574 -15.2578 100.876 GPRESSAVG: 403080 -79.6928 -130.357 -34.0555 -120.469 15.9331 -200.783 13.8057 -10.4918 103.39 TIMING: 403080 CPU: 1220.25, 0.00293145/step Wall: 1220.25, 0.00293145/step, 0.0789211 hours remaining, 205.386719 MB of memory in use. ENERGY: 403080 691.0241 2103.6581 1983.5958 112.4390 -205494.8039 17525.5177 117.5927 0.0000 34147.2761 -148813.7004 298.2167 -182960.9765 -148709.7133 298.7531 -139.8343 -111.2257 558033.9954 13.4043 13.2100 PRESSURE: 403120 179.35 11.7222 -92.0586 66.5557 13.5193 36.6109 1.27592 200.159 2.27642 GPRESSURE: 403120 220.778 -41.3076 0.685746 32.391 68.9472 74.0537 -91.1372 138.877 12.7183 PRESSAVG: 403120 -26.6074 -94.0638 -136.038 -35.074 -19.6299 -122.687 -40.3042 57.9847 45.23 GPRESSAVG: 403120 -23.9868 -101.482 -144.869 -28.4798 -16.5099 -119.952 -34.3142 54.0546 41.2418 TIMING: 403120 CPU: 1220.37, 0.00293388/step Wall: 1220.37, 0.00293388/step, 0.0789541 hours remaining, 205.386719 MB of memory in use. ENERGY: 403120 750.1109 2066.4994 1970.3368 114.8942 -205977.4037 18017.9534 111.2661 0.0000 34072.9713 -148873.3716 297.5677 -182946.3428 -148784.8094 299.6554 65.0486 100.8144 556749.5030 -0.3358 0.2484 PRESSURE: 403160 -215.846 -171.477 -37.2904 -225.897 -172.61 -82.6385 55.8728 -93.9149 -169.734 GPRESSURE: 403160 -205.867 -116.996 -100.055 -236.775 -159.252 -47.1675 88.1566 -131.795 -98.7872 PRESSAVG: 403160 -4.51418 -42.2029 -98.4277 -44.1385 28.2311 -47.6146 -4.23824 49.061 64.1091 GPRESSAVG: 403160 2.89227 -29.9175 -89.8837 -56.396 21.8865 -59.2617 -15.7401 48.8153 65.1871 TIMING: 403160 CPU: 1220.48, 0.00291144/step Wall: 1220.48, 0.00291144/step, 0.0783177 hours remaining, 205.386719 MB of memory in use. ENERGY: 403160 734.4866 2103.8485 1988.2029 118.6655 -206052.6536 17723.6419 117.9323 0.0000 34323.7489 -148942.1271 299.7578 -183265.8760 -148848.2544 299.6547 -186.0633 -154.6356 556869.0973 29.2754 29.9886 PRESSURE: 403200 -344.09 125.567 -23.42 41.5855 -155.913 229.311 18.676 142.733 -275.582 GPRESSURE: 403200 -345.517 139.595 -85.9987 -14.631 -109.177 201.996 -11.13 215.94 -214.292 PRESSAVG: 403200 -15.7973 -10.6103 -94.126 -78.3924 -38.2618 102.11 -33.4791 37.2333 -48.3297 GPRESSAVG: 403200 -21.7615 1.00883 -100.674 -76.2409 -35.0994 110.156 -27.5685 35.1698 -44.5002 TIMING: 403200 CPU: 1220.6, 0.00293219/step Wall: 1220.6, 0.00293219/step, 0.0788433 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 403200 739.5807 2105.0421 1966.0405 120.4422 -205738.4932 17384.6349 126.1887 0.0000 34310.4541 -148986.1100 299.6417 -183296.5642 -148894.0280 299.3708 -258.5282 -222.9954 556936.2965 -34.1296 -33.7870 PRESSURE: 403240 183.578 -34.7946 11.966 -133.341 -235.169 94.8025 -0.142031 40.3245 -56.8788 GPRESSURE: 403240 196.31 35.0841 -50.2093 -94.7232 -189.782 77.4273 25.6048 -10.0052 -15.2171 PRESSAVG: 403240 133.33 0.647429 45.6527 -101.109 15.9758 61.5738 71.9189 -12.3993 -116.618 GPRESSAVG: 403240 135.606 -23.1573 50.9207 -87.3961 19.0985 63.505 74.0579 -7.30161 -121.703 TIMING: 403240 CPU: 1220.72, 0.00293388/step Wall: 1220.72, 0.00293388/step, 0.0788562 hours remaining, 205.386719 MB of memory in use. ENERGY: 403240 725.1918 2063.0573 1987.8017 118.7841 -206037.9971 17639.6296 113.6807 0.0000 34407.0154 -148982.8365 300.4850 -183389.8519 -148887.8443 299.3266 -36.1567 -2.8963 556070.6211 10.8958 11.0005 PRESSURE: 403280 153.514 -12.3977 176.043 -88.2536 -20.7402 205.484 112.583 269.071 150.628 GPRESSURE: 403280 187.246 -92.3078 241.252 -111.595 15.2741 200.18 6.47512 283.522 196.243 PRESSAVG: 403280 150.805 53.0709 70.8184 -33.8544 -147.617 180.883 26.9291 179.306 -90.4434 GPRESSAVG: 403280 151.022 62.0629 71.8946 -41.0548 -152.163 177.023 20.7295 181.085 -87.1301 TIMING: 403280 CPU: 1220.83, 0.00294671/step Wall: 1220.83, 0.00294671/step, 0.0791684 hours remaining, 205.386719 MB of memory in use. ENERGY: 403280 706.6700 2085.9035 1978.4490 114.0803 -206337.1429 17836.2942 112.0923 0.0000 34459.0597 -149044.5938 300.9395 -183503.6536 -148947.0626 300.2818 94.4673 132.9211 555391.9847 -29.0849 -29.4240 PRESSURE: 403320 -4.22203 35.8286 1.70055 2.75752 -75.7893 2.62561 -95.4486 130.465 19.6188 GPRESSURE: 403320 59.4811 -0.109628 -51.2032 32.0555 -56.1251 24.2205 -11.0263 190.867 52.4496 PRESSAVG: 403320 65.4376 -85.7889 174.234 -139.102 -41.0265 50.5448 98.1825 167.776 -94.3771 GPRESSAVG: 403320 64.2151 -88.5065 177.785 -134.996 -35.8736 51.5345 97.1921 170.35 -96.8498 TIMING: 403320 CPU: 1220.95, 0.00290985/step Wall: 1220.95, 0.00290985/step, 0.0781456 hours remaining, 205.386719 MB of memory in use. ENERGY: 403320 715.5757 2088.0626 1961.6682 123.8446 -205865.0460 17724.0299 117.5216 0.0000 34170.5503 -148963.7932 298.4199 -183134.3434 -148871.5034 299.0700 -20.1309 18.6019 555644.0806 -23.3220 -22.8361 PRESSURE: 403360 4.70371 -157.424 40.3468 -166.251 174.598 -101.167 -76.6015 20.4773 -18.7701 GPRESSURE: 403360 113.889 -244.333 69.7854 -183.499 139.61 -124.227 -128.75 38.3144 -2.44678 PRESSAVG: 403360 -90.7076 -79.3962 31.1305 -91.0313 63.3011 28.1866 -79.364 159.735 71.3605 GPRESSAVG: 403360 -95.907 -76.5382 27.8228 -85.3759 64.3518 29.1835 -74.6892 158.332 74.9666 TIMING: 403360 CPU: 1221.07, 0.00290338/step Wall: 1221.07, 0.00290338/step, 0.0779396 hours remaining, 205.386719 MB of memory in use. ENERGY: 403360 758.1907 2084.4151 1981.1203 121.1738 -205989.8571 17758.2647 120.6357 0.0000 34147.3962 -149018.6605 298.2177 -183166.0567 -148922.2064 299.0064 53.5105 83.6841 555041.4373 14.6513 14.4705 PRESSURE: 403400 6.3111 -31.4721 16.9286 -40.8464 -119.689 49.4339 -44.2468 100.253 -32.6125 GPRESSURE: 403400 20.1166 -1.80142 32.2945 -66.7079 -96.7766 -7.29246 -75.5982 149.964 24.0255 PRESSAVG: 403400 63.4271 -36.7158 22.1448 -50.3259 36.1798 80.5761 -58.6966 169.551 34.1843 GPRESSAVG: 403400 56.7095 -42.8236 19.1498 -56.1609 35.3955 82.1967 -63.8575 164.089 41.6278 TIMING: 403400 CPU: 1221.18, 0.00294127/step Wall: 1221.18, 0.00294127/step, 0.0789241 hours remaining, 205.386719 MB of memory in use. ENERGY: 403400 755.5328 2150.4545 1966.1033 118.9063 -206127.2848 17779.8520 125.6305 0.0000 34193.7882 -149037.0173 298.6229 -183230.8055 -148939.3412 298.4999 -48.6634 -17.5448 555751.6705 44.5971 44.5776 PRESSURE: 403440 -224.296 117.295 80.4167 165.382 38.5383 29.7583 72.2755 -28.4615 69.5097 GPRESSURE: 403440 -160.361 195.691 36.0149 176.383 29.6913 55.0341 83.3269 -126.874 116.174 PRESSAVG: 403440 -90.033 17.7861 -50.2151 39.041 -77.1252 -30.6619 -78.5224 -26.2333 139.678 GPRESSAVG: 403440 -86.0082 23.6308 -54.2583 40.5194 -77.7702 -24.0663 -67.558 -30.8091 135.92 TIMING: 403440 CPU: 1221.3, 0.00290862/step Wall: 1221.3, 0.00290862/step, 0.0780156 hours remaining, 205.386719 MB of memory in use. ENERGY: 403440 746.1623 2058.8236 1960.1598 103.4348 -205794.8406 17639.9993 121.5698 0.0000 34189.5179 -148975.1731 298.5856 -183164.6910 -148879.5677 298.7817 -38.7495 -4.8321 556357.9411 -9.1602 -9.2860 PRESSURE: 403480 108.51 14.0434 -81.5407 76.7382 142.182 -35.5408 -86.1114 -108.812 166.329 GPRESSURE: 403480 106.717 16.0741 29.7223 54.6005 181.998 -56.6995 -196.948 19.1549 234.673 PRESSAVG: 403480 -69.2064 56.0466 -15.0739 122.643 78.7077 10.1145 -20.5375 -66.4081 -13.9367 GPRESSAVG: 403480 -73.5177 52.8228 1.84317 115.159 84.7877 2.30857 -30.1983 -60.6827 -16.1537 TIMING: 403480 CPU: 1221.42, 0.00290148/step Wall: 1221.42, 0.00290148/step, 0.077792 hours remaining, 205.386719 MB of memory in use. ENERGY: 403480 723.0385 2056.5866 1968.6586 116.4443 -206088.8949 17909.2382 114.0875 0.0000 34289.5574 -148911.2836 299.4592 -183200.8411 -148813.1685 298.9335 139.0070 174.4624 555788.8231 -1.4784 -1.6279 PRESSURE: 403520 -5.87134 -146.565 13.9793 -117.13 60.5978 -31.6471 57.5436 -70.1627 95.6416 GPRESSURE: 403520 52.477 -109.439 19.0555 -201.287 34.085 -37.756 34.6254 -146.106 157.808 PRESSAVG: 403520 67.556 57.1853 -24.5993 101.66 -19.802 38.7401 8.62754 -4.75559 -28.1666 GPRESSAVG: 403520 78.6026 64.4405 -37.841 100.378 -27.0481 38.0215 5.65832 1.06089 -32.3434 TIMING: 403520 CPU: 1221.53, 0.00293175/step Wall: 1221.53, 0.00293175/step, 0.0785709 hours remaining, 205.386719 MB of memory in use. ENERGY: 403520 757.6244 2100.7758 1956.7981 118.6544 -206027.2002 17633.7204 115.3585 0.0000 34464.1447 -148880.1238 300.9839 -183344.2685 -148786.0272 300.7228 50.1227 81.4568 556071.1378 6.5291 6.4037 PRESSURE: 403560 -235.387 -16.5511 -36.06 30.4993 68.0236 123.925 52.9472 121.148 322.95 GPRESSURE: 403560 -154.064 31.9118 -104.16 -25.8354 97.5543 44.1321 42.8892 132.508 323.837 PRESSAVG: 403560 -98.5582 -9.92083 -150.335 15.9468 -39.118 -14.1945 -85.5511 -37.2994 66.9801 GPRESSAVG: 403560 -102.847 -9.90032 -148.972 15.6114 -33.7627 -18.3334 -77.3257 -41.5927 65.8092 TIMING: 403560 CPU: 1221.65, 0.00288254/step Wall: 1221.65, 0.00288254/step, 0.0772199 hours remaining, 205.386719 MB of memory in use. ENERGY: 403560 741.2391 2083.4555 1964.3381 105.2528 -205730.6317 17495.8883 115.1848 0.0000 34354.7408 -148870.5323 300.0285 -183225.2731 -148770.5209 299.6012 51.8621 89.1094 556847.0340 -23.5654 -23.6001 PRESSURE: 403600 299.064 -96.0038 -252.142 -74.5533 286.549 106.172 -135.176 56.6248 170.34 GPRESSURE: 403600 293.779 8.69757 -270.882 -169.953 349.861 118.604 -118.265 8.6577 217.275 PRESSAVG: 403600 28.0682 19.9684 -103.458 66.6391 30.2464 77.4698 -6.30126 47.4696 35.985 GPRESSAVG: 403600 29.8779 11.4635 -103.21 70.974 24.9334 77.6458 -14.8304 46.1604 40.2447 TIMING: 403600 CPU: 1221.77, 0.00291354/step Wall: 1221.77, 0.00291354/step, 0.0780181 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 403600 731.7701 2126.8345 1964.3727 124.1209 -206234.3094 17911.1181 118.6066 0.0000 34455.9271 -148801.5594 300.9122 -183257.4865 -148707.6262 300.1003 251.9844 286.9715 556165.4324 31.4332 31.6853 PRESSURE: 403640 401.766 -14.6187 -325.032 47.8835 91.1837 192.043 -123.886 120.278 -67.4079 GPRESSURE: 403640 363.948 15.2541 -362.129 24.1053 84.2796 142.379 -144.895 55.5949 70.758 PRESSAVG: 403640 35.1273 56.747 -256.791 90.0187 12.6441 208.69 -107.404 135.457 9.805 GPRESSAVG: 403640 29.5673 52.5345 -260.017 92.4201 19.2585 215.667 -97.4581 133.464 8.96039 TIMING: 403640 CPU: 1221.88, 0.00290677/step Wall: 1221.88, 0.00290677/step, 0.0778044 hours remaining, 205.386719 MB of memory in use. ENERGY: 403640 732.8279 2080.8843 1970.6742 118.3363 -206288.1968 17977.7848 117.8221 0.0000 34399.6205 -148890.2467 300.4204 -183289.8672 -148789.9476 300.9544 141.8472 172.9951 555271.0787 19.1921 19.2620 PRESSURE: 403680 -2.18987 44.9233 -238.335 177.742 336.604 303.138 -11.4228 127.262 -57.1433 GPRESSURE: 403680 91.487 118.272 -193.917 143.408 353.322 290.396 -1.62645 138.999 -63.9863 PRESSAVG: 403680 158.023 -45.6704 -258.923 48.0914 83.0464 150.062 -33.4423 44.6509 -264.589 GPRESSAVG: 403680 157.102 -33.0028 -254.229 47.2906 84.3001 156.719 -36.9135 46.4606 -264.545 TIMING: 403680 CPU: 1222, 0.00286792/step Wall: 1222, 0.00286792/step, 0.0767328 hours remaining, 205.386719 MB of memory in use. ENERGY: 403680 747.7226 2066.2832 2018.9080 108.5307 -206057.9208 17640.2059 113.1976 0.0000 34362.4910 -149000.5818 300.0962 -183363.0728 -148900.5933 299.5954 92.4235 126.9409 554396.3342 -7.8397 -7.7141 PRESSURE: 403720 13.5555 -163.988 -55.2956 -76.7671 -147.732 257.147 102.829 2.47294 -119.931 GPRESSURE: 403720 35.5432 -95.872 -60.5221 -67.88 -96.547 275.136 81.6725 -9.88151 -84.1506 PRESSAVG: 403720 89.2808 -85.7533 -124.043 39.4567 -21.4331 312.472 64.57 92.9355 -130.327 GPRESSAVG: 403720 90.9098 -81.9836 -120.651 32.5948 -23.1488 306.122 67.7756 92.4224 -129.293 TIMING: 403720 CPU: 1222.11, 0.0028646/step Wall: 1222.11, 0.0028646/step, 0.0766122 hours remaining, 205.386719 MB of memory in use. ENERGY: 403720 721.9093 2080.7348 1978.4656 125.5288 -205686.1160 17477.9195 109.8986 0.0000 34152.1722 -149039.4873 298.2594 -183191.6595 -148939.0202 299.7476 -84.7027 -48.3848 555826.1539 -20.8264 -20.5105 PRESSURE: 403760 119.216 -68.1776 -200.388 -12.2722 12.3335 48.9251 -99.0981 -132.369 -52.7446 GPRESSURE: 403760 154.352 33.2055 -264.877 -49.652 12.9611 2.223 -120.905 -135.847 18.0641 PRESSAVG: 403760 60.9427 -54.7324 -143.146 4.61586 -41.3897 55.1944 -13.146 -170.609 -24.1746 GPRESSAVG: 403760 64.9037 -58.3869 -150.514 6.42193 -43.9575 56.3507 -12.0791 -172.624 -24.5403 TIMING: 403760 CPU: 1222.23, 0.00288834/step Wall: 1222.23, 0.00288834/step, 0.0772149 hours remaining, 205.386719 MB of memory in use. ENERGY: 403760 761.5860 2113.6146 1983.8183 114.0324 -206382.4454 17875.0586 109.5037 0.0000 34385.6818 -149039.1500 300.2987 -183424.8318 -148943.5938 299.0327 26.2682 61.7923 554891.8101 -1.5405 -1.1980 PRESSURE: 403800 -68.6456 -42.9635 -299.12 21.6626 46.444 -62.1956 -299.168 -66.2789 242.076 GPRESSURE: 403800 -99.3425 -43.967 -272.668 23.2938 60.8565 -5.09547 -294.795 -170.424 347.039 PRESSAVG: 403800 -64.7343 93.4306 -101.746 156.666 115.824 -30.1673 -26.3824 -115.711 -96.6011 GPRESSAVG: 403800 -63.6291 79.1318 -101.781 167.68 112.6 -29.1565 -30.1959 -112.388 -93.4177 TIMING: 403800 CPU: 1222.34, 0.00292449/step Wall: 1222.34, 0.00292449/step, 0.0781488 hours remaining, 205.386719 MB of memory in use. ENERGY: 403800 690.1977 2117.4751 1978.8772 109.4221 -206100.7965 17874.9399 119.8727 0.0000 34193.4751 -149016.5367 298.6201 -183210.0118 -148922.3333 299.1151 73.2916 102.8511 556192.5353 -15.1705 -14.8157 PRESSURE: 403840 -56.1668 -106.707 136.149 -71.4932 -61.6595 -197.073 8.16358 -63.4294 101.524 GPRESSURE: 403840 7.21696 -130.984 52.0549 -5.40152 -52.4784 -257.783 108.166 -63.2696 118.378 PRESSAVG: 403840 18.1305 -49.6233 37.8735 -0.0147716 65.0303 -110.321 -47.9198 -42.8945 -39.8113 GPRESSAVG: 403840 19.7197 -37.7547 40.9137 -7.46978 67.8277 -113.853 -50.5348 -41.6422 -44.6257 TIMING: 403840 CPU: 1222.46, 0.00290587/step Wall: 1222.46, 0.00290587/step, 0.0776189 hours remaining, 205.386719 MB of memory in use. ENERGY: 403840 755.3313 2109.2815 1952.6999 112.6097 -206006.4267 17792.9900 117.0793 0.0000 34234.5749 -148931.8600 298.9791 -183166.4349 -148839.5873 299.4670 -5.4340 24.3721 555951.6280 14.4498 14.3073 PRESSURE: 403880 -2.5895 6.34994 127.264 -6.16301 16.1863 40.0216 -50.6736 152.421 -139.204 GPRESSURE: 403880 22.2123 13.2878 120.98 23.0835 59.3731 20.9163 -38.8175 201.304 -109.553 PRESSAVG: 403880 47.87 -101.714 172.335 -90.9762 85.1728 -200.094 10.9155 -54.703 -47.4689 GPRESSAVG: 403880 44.2299 -102.1 169.57 -88.7189 86.3729 -203.75 17.8554 -56.2207 -46.546 TIMING: 403880 CPU: 1222.58, 0.00289836/step Wall: 1222.58, 0.00289836/step, 0.0773863 hours remaining, 205.386719 MB of memory in use. ENERGY: 403880 733.4716 2027.8375 1947.3073 103.7485 -206041.2735 17723.1331 110.0582 0.0000 34430.6612 -148965.0561 300.6915 -183395.7173 -148863.8790 299.1709 -41.8692 -9.3224 556225.3655 28.5246 28.0189 PRESSURE: 403920 -0.935137 -61.6208 80.5228 -77.1349 268.783 133.192 -54.393 92.5989 -150.602 GPRESSURE: 403920 74.2417 -94.9686 81.1161 -93.0401 266.191 141 -10.1969 122.396 -112.692 PRESSAVG: 403920 -16.0057 -68.2923 150.585 -90.3476 105.42 17.0967 4.64569 52.9281 -67.8372 GPRESSAVG: 403920 -15.4551 -72.8024 150.385 -88.4398 107.145 31.2122 -5.78171 51.8056 -68.9815 TIMING: 403920 CPU: 1222.69, 0.00290908/step Wall: 1222.69, 0.00290909/step, 0.0776403 hours remaining, 205.386719 MB of memory in use. ENERGY: 403920 751.4839 2044.8347 1972.8809 112.4243 -206194.9643 17990.3733 112.0884 0.0000 34169.7991 -149041.0796 298.4134 -183210.8788 -148942.6417 298.1795 39.0819 75.9138 556624.5817 7.1924 7.5695 PRESSURE: 403960 -39.5993 101.709 16.0567 125.261 -73.5852 87.8629 -10.1761 -68.2758 -2.83881 GPRESSURE: 403960 33.5451 134.2 -0.145415 75.2301 -66.0358 101.963 -8.14981 -117.782 6.74536 PRESSAVG: 403960 88.1271 -15.7015 45.4343 -11.4796 1.55871 28.6885 -44.1659 -78.6121 -134.555 GPRESSAVG: 403960 92.2734 -14.2816 43.2718 -17.0275 -2.11855 20.2654 -46.94 -86.4058 -135.183 TIMING: 403960 CPU: 1222.81, 0.00289896/step Wall: 1222.81, 0.00289896/step, 0.0773379 hours remaining, 205.386719 MB of memory in use. ENERGY: 403960 738.4761 2122.7085 1987.7153 113.3942 -206482.1324 18024.5057 114.6311 0.0000 34374.9989 -149005.7027 300.2054 -183380.7015 -148908.5021 299.4180 -38.6744 -8.5818 556770.7816 -14.9564 -15.0094 PRESSURE: 404000 -87.3286 78.3993 -3.3758 126.53 -180.684 210.739 23.3916 7.87078 -108.062 GPRESSURE: 404000 -28.2713 122.323 20.1561 155.245 -107.529 116.234 -3.73419 41.5866 -130.594 PRESSAVG: 404000 53.1285 28.6944 1.4323 73.7976 -81.6126 181.928 17.6953 0.763286 152.929 GPRESSAVG: 404000 46.9025 28.6863 6.9912 69.6424 -84.371 171.635 25.0101 18.5491 162.189 TIMING: 404000 CPU: 1222.93, 0.00292255/step Wall: 1222.93, 0.00292255/step, 0.0779346 hours remaining, 205.386719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 404000 682.2988 2063.8169 1978.6630 123.0265 -205899.8379 17637.1211 117.9503 0.0000 34190.8005 -149106.1609 298.5968 -183296.9614 -149012.8400 299.5266 -125.3584 -88.7980 557949.8765 41.4818 41.5737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 404000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 404000 WRITING COORDINATES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 404000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 404040 -224.75 -146.361 -117.401 -68.6396 -116.696 212.736 -62.6876 -13.9866 -103.552 GPRESSURE: 404040 -159.657 -176.497 -134.17 -71.6371 -108.003 262.184 -1.18424 -56.8752 -74.7294 PRESSAVG: 404040 7.2507 -54.8674 -121.547 3.78606 10.8481 112.597 -76.4665 -90.7384 -112.683 GPRESSAVG: 404040 10.4735 -54.6031 -116.513 5.0351 10.3593 121.787 -81.3481 -95.0833 -114.182 TIMING: 404040 CPU: 1223.2, 0.00685586/step Wall: 1223.2, 0.00685585/step, 0.182747 hours remaining, 205.511719 MB of memory in use. ENERGY: 404040 711.9529 2113.2868 1970.9568 117.3517 -206019.9257 17736.6012 115.7637 0.0000 34155.7795 -149098.2332 298.2909 -183254.0127 -148996.7074 298.5322 -148.3327 -114.1296 557840.7606 -31.5281 -31.1166 PRESSURE: 404080 -233.071 -66.8737 -139.199 -51.2289 -317.361 -154.638 -81.5159 -300.872 -138.042 GPRESSURE: 404080 -146.544 -45.363 -183.433 42.1578 -350.747 -179.015 -93.9096 -299.741 -100.313 PRESSAVG: 404080 136.555 -12.2981 -34.2243 45.5933 15.9191 69.1391 6.261 -134.591 -2.67015 GPRESSAVG: 404080 132.437 -20.4141 -33.6803 41.0167 17.1413 77.0571 6.45416 -142.697 0.43028 TIMING: 404080 CPU: 1223.32, 0.00289487/step Wall: 1223.32, 0.00289487/step, 0.0771322 hours remaining, 205.511719 MB of memory in use. ENERGY: 404080 707.3730 2126.0858 1985.0507 118.7194 -205676.1768 17368.2508 132.0326 0.0000 34135.1043 -149103.5602 298.1104 -183238.6645 -149007.0918 298.7840 -229.4915 -199.2013 557700.4574 49.9348 50.0028 PRESSURE: 404120 -173.926 97.1373 168.236 -20.1614 -179.291 -117.747 51.4662 -173.512 -43.2257 GPRESSURE: 404120 -157.458 -28.5866 202.421 37.7987 -215.774 -96.1421 4.79515 -238.97 71.8513 PRESSAVG: 404120 3.58531 34.3808 88.2314 -25.6612 -14.2544 -139.779 73.7674 -239.598 -41.8211 GPRESSAVG: 404120 6.82762 38.3388 89.9681 -19.4083 -10.3773 -139.019 76.9156 -247.415 -48.426 TIMING: 404120 CPU: 1223.43, 0.00293271/step Wall: 1223.43, 0.00293271/step, 0.0781078 hours remaining, 205.511719 MB of memory in use. ENERGY: 404120 705.5990 2068.4732 1995.7296 115.5776 -205671.4542 17463.9708 123.6230 0.0000 34120.2598 -149078.2212 297.9807 -183198.4811 -148986.9549 298.6046 -132.1474 -100.4601 557453.1936 -17.4967 -17.3252 PRESSURE: 404160 -278.903 -44.4612 -71.9891 -169.946 -230.929 -136.463 -135.44 -51.9579 -223.971 GPRESSURE: 404160 -247.52 39.1654 -34.2455 -173.877 -200.803 -199.926 -174.282 -70.3417 -192.83 PRESSAVG: 404160 -8.16485 86.1645 98.9863 -34.5126 47.3518 -97.8066 -7.81866 -79.325 -14.6316 GPRESSAVG: 404160 -8.45329 91.6695 94.4601 -36.4841 42.8277 -107.972 -9.76474 -68.3021 -9.30947 TIMING: 404160 CPU: 1223.55, 0.00293384/step Wall: 1223.55, 0.00293384/step, 0.0781054 hours remaining, 205.511719 MB of memory in use. ENERGY: 404160 732.3888 2094.9938 2019.3813 130.9141 -205728.3656 17493.3505 123.2019 0.0000 34057.6368 -149076.4983 297.4338 -183134.1351 -148981.1827 298.3971 -244.6012 -213.7177 557073.9143 8.1851 8.3550 PRESSURE: 404200 -3.79323 -67.7795 -19.9815 -163.186 151.681 -262.548 23.0577 -54.1635 156.496 GPRESSURE: 404200 78.8757 -12.7809 -77.5968 -186.128 142.752 -184.511 61.0253 -113.82 172.686 PRESSAVG: 404200 -105.566 72.0405 -32.4669 -50.9509 44.9721 -154.108 -37.954 -7.79248 58.2277 GPRESSAVG: 404200 -102.09 73.4817 -32.8644 -56.9151 49.627 -148.267 -29.6238 -5.43777 49.5176 TIMING: 404200 CPU: 1223.67, 0.00287941/step Wall: 1223.67, 0.00287941/step, 0.0766244 hours remaining, 205.511719 MB of memory in use. ENERGY: 404200 715.3477 2087.8783 1986.4516 112.2847 -206193.1170 17985.5093 122.2012 0.0000 34220.1429 -148963.3012 298.8530 -183183.4442 -148865.8122 298.1117 101.4615 131.4380 556938.0494 -0.7888 -0.9816 PRESSURE: 404240 -23.0015 -140.695 -187.331 -85.1159 -246.924 -95.5837 -157.872 141.897 -165.161 GPRESSURE: 404240 38.9755 -72.1151 -147.486 -37.0214 -207.354 -148.79 -204.765 194.984 -155.932 PRESSAVG: 404240 2.23212 -12.6657 -86.8909 -31.6336 -94.3929 -177.807 -31.8991 39.3112 79.864 GPRESSAVG: 404240 -0.102703 -14.6344 -83.1189 -23.1589 -95.839 -191.478 -45.8284 33.4638 82.213 TIMING: 404240 CPU: 1223.78, 0.00288446/step Wall: 1223.78, 0.00288446/step, 0.0767267 hours remaining, 205.511719 MB of memory in use. ENERGY: 404240 728.4320 2089.3250 1978.7637 115.2417 -206177.7088 17796.4575 111.0239 0.0000 34436.5779 -148921.8870 300.7432 -183358.4649 -148828.6120 299.5295 -145.0288 -108.1037 557425.1733 -4.0989 -4.5762 PRESSURE: 404280 78.2117 -76.4998 82.5186 77.6232 72.1218 -317.711 14.5591 -82.1569 -95.0822 GPRESSURE: 404280 166.98 -65.4773 62.8763 79.7376 -36.3172 -261.828 79.9772 -123.986 17.518 PRESSAVG: 404280 59.096 -76.1993 -2.53775 31.3864 -149.25 -202.915 -19.7184 40.5213 41.4767 GPRESSAVG: 404280 57.6075 -72.0954 -10.8672 29.2383 -153.041 -192.379 -8.73715 42.7306 46.8095 TIMING: 404280 CPU: 1223.9, 0.00291092/step Wall: 1223.9, 0.00291092/step, 0.077398 hours remaining, 205.511719 MB of memory in use. ENERGY: 404280 699.1404 2086.5192 1988.5128 102.4405 -206166.9947 17977.1092 107.0661 0.0000 34217.1908 -148989.0157 298.8272 -183206.2065 -148897.4487 299.0423 18.4171 49.3935 557281.6402 -16.2259 -16.2079 LDB: ============= START OF LOAD BALANCING ============== 1227.31 LDB: ============== END OF LOAD BALANCING =============== 1227.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1227.31 PRESSURE: 404320 34.5783 -123.229 -135.89 67.7224 -336.272 -220.967 -115.169 16.4122 -89.4853 GPRESSURE: 404320 66.9784 -72.6165 -199.318 116.424 -313.031 -189.871 -71.2563 -31.0056 -48.3073 PRESSAVG: 404320 163.708 -27.8955 -24.8482 157.015 -154.69 -222.362 -69.7323 2.27654 -88.1462 GPRESSAVG: 404320 161.136 -28.567 -27.7358 153.029 -148.347 -220.809 -63.431 5.69364 -90.6056 TIMING: 404320 CPU: 1224.02, 0.00298406/step Wall: 1224.02, 0.00298407/step, 0.0793099 hours remaining, 205.898438 MB of memory in use. ENERGY: 404320 712.0895 2055.1647 1974.4064 115.3792 -205912.9322 17674.4190 123.5934 0.0000 34287.3724 -148970.5077 299.4402 -183257.8801 -148868.7140 299.6905 -130.3930 -98.1201 557038.4051 -26.3762 -25.9387 PRESSURE: 404360 -5.1255 -27.4012 -76.6096 145.429 -285.9 -238.171 -9.39929 -117.719 -190.797 GPRESSURE: 404360 8.93703 2.3075 -167.02 153.284 -240.574 -168.587 51.6945 -142.371 -157.345 PRESSAVG: 404360 104.632 16.4275 -97.2284 193.311 -144.239 -176.73 -42.9875 3.82413 -95.4175 GPRESSAVG: 404360 109.428 18.2787 -80.9493 194.102 -151.136 -183.906 -58.3039 -1.20758 -93.0644 TIMING: 404360 CPU: 1224.13, 0.00291827/step Wall: 1224.13, 0.00291826/step, 0.0775286 hours remaining, 205.898438 MB of memory in use. ENERGY: 404360 742.0433 2072.1702 1978.0115 110.5503 -205708.4255 17552.2238 121.9248 0.0000 34181.9088 -148949.5929 298.5191 -183131.5017 -148859.9017 298.9785 -160.6078 -129.6608 556852.1569 -45.0081 -44.9243 LDB: ============= START OF LOAD BALANCING ============== 1227.6 LDB: Largest compute 4827 load 0.028919 is 24.5% of average load 0.117866 LDB: Average compute 0.001719 is 1.5% of average load 0.117866 LDB: TIME 1227.6 LOAD: AVG 0.117866 MAX 0.161893 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.898 MB LDB: TIME 1227.6 LOAD: AVG 0.117866 MAX 0.161893 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: TIME 1227.6 LOAD: AVG 0.117866 MAX 0.161893 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.934 MB LDB: ============== END OF LOAD BALANCING =============== 1227.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1227.61 PRESSURE: 404400 -242.535 -129.351 -106.812 -8.35603 -196.956 -96.1762 -135.815 -142.138 11.0832 GPRESSURE: 404400 -208.654 -0.313981 -169.804 -3.46232 -144.557 -107.263 -121.638 -96.7577 8.10368 PRESSAVG: 404400 45.3387 -90.0742 -118.515 54.8281 -24.2734 -122.025 -95.0013 -75.5845 11.9832 GPRESSAVG: 404400 43.6437 -92.1195 -125.699 59.4227 -19.403 -121.727 -88.7205 -67.0033 8.56133 TIMING: 404400 CPU: 1224.26, 0.00314839/step Wall: 1224.26, 0.00314839/step, 0.0836072 hours remaining, 206.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 404400 712.5397 2028.6448 1991.1084 124.7983 -205539.9348 17486.9497 112.5759 0.0000 34189.5661 -148893.7519 298.5860 -183083.3180 -148796.3898 299.5628 -142.8026 -115.0356 557124.7838 11.0162 10.9340 PRESSURE: 404440 17.2993 26.7421 20.9188 1.42881 -227.533 55.2259 26.1998 -147.363 111.332 GPRESSURE: 404440 45.6083 75.7224 0.326089 18.0653 -160.234 83.5037 -6.46112 -115.243 117.75 PRESSAVG: 404440 9.753 -22.0699 -39.5121 26.3625 21.4948 68.403 -60.9515 -80.3169 85.4667 GPRESSAVG: 404440 10.1415 -15.3823 -31.3713 31.1407 18.7048 69.8769 -66.5736 -90.1379 87.5091 TIMING: 404440 CPU: 1224.38, 0.0029422/step Wall: 1224.38, 0.0029422/step, 0.078099 hours remaining, 206.832031 MB of memory in use. ENERGY: 404440 701.8085 2060.3043 1965.6127 123.8172 -206029.5104 17764.7277 128.4053 0.0000 34428.0015 -148856.8333 300.6683 -183284.8347 -148758.1679 300.6608 -32.9671 1.0414 556179.2778 38.9048 38.7851 PRESSURE: 404480 -204.437 -34.5241 -267.492 -154.66 64.4428 131.485 -151.299 -44.9511 -15.5838 GPRESSURE: 404480 -186.673 -42.0675 -252.661 -141.464 119.858 161.513 -60.3542 -4.45402 2.11478 PRESSAVG: 404480 -247.656 2.12375 -180.925 -75.1414 -21.5587 215.59 -116.986 0.789137 45.3317 GPRESSAVG: 404480 -246.228 -4.36262 -188.918 -80.9395 -16.824 215.024 -110.806 6.53189 40.5165 TIMING: 404480 CPU: 1224.49, 0.00290554/step Wall: 1224.49, 0.00290554/step, 0.0770937 hours remaining, 206.832031 MB of memory in use. ENERGY: 404480 712.7555 2075.1200 1997.8436 108.5494 -205700.5255 17676.6567 135.2645 0.0000 34211.2820 -148783.0536 298.7756 -182994.3356 -148687.6192 299.3790 -51.8594 -21.5668 556474.5376 -74.6277 -74.1784 PRESSURE: 404520 135.835 348.571 -81.9351 145.866 98.9675 119.5 108.415 97.0885 -247.095 GPRESSURE: 404520 157.958 408.94 -167.386 115.945 118.353 70.713 149.822 86.6662 -188.872 PRESSAVG: 404520 66.7356 110.234 -124.61 -58.1703 40.1418 174.252 38.9585 77.1258 -67.2835 GPRESSAVG: 404520 71.75 105.863 -129.258 -55.5579 38.7565 165.838 43.8518 74.6183 -69.8288 TIMING: 404520 CPU: 1224.61, 0.00287955/step Wall: 1224.61, 0.00287955/step, 0.0763719 hours remaining, 206.832031 MB of memory in use. ENERGY: 404520 703.4578 2095.9826 1980.8331 115.4845 -206083.8800 17816.4939 119.1846 0.0000 34430.6370 -148821.8066 300.6913 -183252.4435 -148727.9382 300.0102 -4.0977 29.1460 556336.2248 13.1980 13.5592 PRESSURE: 404560 249.276 111.875 -141.035 -39.9482 155.583 111.975 -38.8645 178.72 49.1823 GPRESSURE: 404560 290.454 113.685 -149.037 -48.3263 209.345 140.728 -33.9966 171.098 51.331 PRESSAVG: 404560 41.1365 134.938 -28.1805 -37.6467 56.6253 -17.7958 119.738 27.4866 -55.2117 GPRESSAVG: 404560 33.7155 136.294 -31.1174 -45.3823 55.3337 -9.42289 116.577 32.7826 -46.1332 TIMING: 404560 CPU: 1224.73, 0.00293418/step Wall: 1224.73, 0.00293418/step, 0.0777884 hours remaining, 206.832031 MB of memory in use. ENERGY: 404560 710.1889 2084.9014 1988.2376 116.3825 -206370.6160 17996.7847 114.2637 0.0000 34560.3550 -148799.5024 301.8242 -183359.8574 -148704.6540 301.3572 151.3471 183.7100 555988.2021 14.1833 14.3054 PRESSURE: 404600 268.983 133.707 -89.4029 43.4463 112.528 81.0467 -119.76 90.6749 -47.5221 GPRESSURE: 404600 265.049 51.3846 5.71215 88.4965 139.669 7.12637 -289.069 92.2912 27.7589 PRESSAVG: 404600 87.7388 175.134 -44.1846 50.1276 60.9379 164.823 -16.2678 188.552 -39.3639 GPRESSAVG: 404600 94.1835 166.783 -38.4178 68.2129 59.9364 165.536 -13.7827 181.614 -45.6718 TIMING: 404600 CPU: 1224.84, 0.00289729/step Wall: 1224.84, 0.00289729/step, 0.0767782 hours remaining, 206.832031 MB of memory in use. ENERGY: 404600 745.2873 2040.0501 1984.4398 108.2697 -206205.8180 17929.1659 115.8747 0.0000 34429.9889 -148852.7416 300.6857 -183282.7305 -148753.4015 300.7793 111.3298 144.1591 555208.5635 36.4376 36.1493 PRESSURE: 404640 -70.4757 42.654 -47.3864 93.5612 152.429 -96.2244 -146.709 -86.7432 -192.288 GPRESSURE: 404640 -3.85715 132.608 -35.4136 129.001 190.992 -78.8537 -220.478 -81.7199 -191.71 PRESSAVG: 404640 117.685 168.221 40.7071 154.42 184.695 21.0463 -21.0371 42.7647 -148.051 GPRESSAVG: 404640 116.613 173.768 38.4054 131.465 184.28 28.719 -20.6957 39.6611 -146.811 TIMING: 404640 CPU: 1224.96, 0.00289714/step Wall: 1224.96, 0.00289714/step, 0.076742 hours remaining, 206.832031 MB of memory in use. ENERGY: 404640 731.5403 2051.2414 1986.4782 115.0116 -206009.8983 17793.4512 115.0693 0.0000 34378.1950 -148838.9112 300.2333 -183217.1063 -148735.7381 300.6116 -36.7781 -1.5248 555483.0814 51.4428 51.3606 PRESSURE: 404680 24.0861 -38.1194 172.425 42.9643 -81.9316 3.4693 9.71669 -1.67298 65.4182 GPRESSURE: 404680 74.4628 -36.352 171.766 61.1005 -59.5416 7.99511 44.0186 -8.51508 92.7381 PRESSAVG: 404680 -25.3465 -93.9746 95.3815 -21.0761 80.6324 28.1207 -54.5017 16.6581 -32.1047 GPRESSAVG: 404680 -26.0534 -93.0777 95.8621 -5.20593 85.0625 18.1238 -55.7403 22.3491 -35.7112 TIMING: 404680 CPU: 1225.08, 0.00298185/step Wall: 1225.08, 0.00298185/step, 0.0789527 hours remaining, 206.832031 MB of memory in use. ENERGY: 404680 746.4229 2014.7493 1978.6935 108.2432 -205872.2320 17730.4533 113.0999 0.0000 34332.5163 -148848.0535 299.8344 -183180.5698 -148748.8757 299.6611 2.5242 35.8864 555305.1410 7.7270 7.7660 PRESSURE: 404720 -206.264 66.4327 183.209 87.1734 -9.60613 8.97385 66.552 -30.3491 20.593 GPRESSURE: 404720 -152.983 110.389 73.1616 169.739 21.6192 17.6625 101.955 0.518553 43.6695 PRESSAVG: 404720 -68.3121 -3.80787 178.224 41.6744 32.675 -64.2358 39.4762 -81.4065 21.0306 GPRESSAVG: 404720 -66.7562 5.29601 174.913 32.5633 28.1152 -62.6061 40.4497 -90.1916 25.6636 TIMING: 404720 CPU: 1225.2, 0.00296582/step Wall: 1225.2, 0.00296583/step, 0.0784955 hours remaining, 206.832031 MB of memory in use. ENERGY: 404720 762.9124 2041.9690 1948.6216 103.4312 -205752.2693 17737.4941 106.9768 0.0000 34204.4269 -148846.4374 298.7158 -183050.8643 -148755.1165 299.4283 -65.0924 -29.2314 555597.4064 -4.8688 -4.3258 PRESSURE: 404760 -131.53 12.4392 -56.7032 -45.812 119.801 -111.431 -89.1882 -140.386 -9.98759 GPRESSURE: 404760 -69.7002 99.1116 24.052 -110.376 83.9172 -193.185 -82.2187 -72.7207 59.0786 PRESSAVG: 404760 -166.257 85.7542 114.619 67.2777 53.3212 -170.867 30.381 -210.328 -46.7723 GPRESSAVG: 404760 -170.518 80.2176 113.887 70.6963 55.5992 -170.504 20.8822 -205.227 -47.4668 TIMING: 404760 CPU: 1225.31, 0.00294393/step Wall: 1225.31, 0.00294392/step, 0.0778831 hours remaining, 206.832031 MB of memory in use. ENERGY: 404760 731.0076 2053.5085 1962.9924 121.9974 -205831.9261 17664.6502 100.3663 0.0000 34252.9417 -148944.4620 299.1395 -183197.4037 -148841.1612 298.1288 -7.2388 24.4319 556105.2040 -53.2359 -54.1286 PRESSURE: 404800 78.9348 154.825 106.715 104.62 139.978 -50.0091 139.199 -4.94219 358.639 GPRESSURE: 404800 121.55 161.321 161.528 46.3828 159.181 0.579324 103.915 -29.7346 395.942 PRESSAVG: 404800 4.73759 33.8507 8.0212 -34.7978 43.6769 -145.51 12.6429 -135.025 97.0571 GPRESSAVG: 404800 -1.98219 30.806 12.8607 -35.0705 48.2032 -145.518 18.9501 -132.109 99.6864 TIMING: 404800 CPU: 1225.43, 0.00294987/step Wall: 1225.43, 0.00294988/step, 0.0780078 hours remaining, 206.832031 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: 404800 736.5311 2069.9812 2000.8648 108.0676 -206208.4382 17946.2475 105.0044 0.0000 34267.8201 -148973.9215 299.2694 -183241.7416 -148874.1159 298.3599 192.5171 225.5578 555893.3665 48.4905 48.6358 PRESSURE: 404840 -97.1506 -20.0863 183.411 -9.47463 167.879 -197.569 233.625 -113.867 -123.572 GPRESSURE: 404840 -47.2591 -34.5531 305.898 23.6557 124.677 -259.977 168.573 -55.2357 -30.0256 PRESSAVG: 404840 -116.15 96.6041 91.4546 80.3801 58.7167 -134.118 151.126 -73.8176 52.3694 GPRESSAVG: 404840 -112.336 105.128 88.3619 77.9698 55.166 -129.015 143.177 -74.8251 51.5348 TIMING: 404840 CPU: 1225.55, 0.0029639/step Wall: 1225.55, 0.0029639/step, 0.0783459 hours remaining, 206.832031 MB of memory in use. ENERGY: 404840 721.7757 2093.8778 1975.0153 123.3554 -206130.2560 17801.3814 109.2110 0.0000 34282.7871 -149022.8523 299.4001 -183305.6394 -148926.0940 298.5341 -17.6144 15.7975 555752.1006 -1.6878 -1.8783 PRESSURE: 404880 57.0638 79.3736 -104.821 163.006 -124.89 -181.963 -9.26603 -85.3934 302.996 GPRESSURE: 404880 123.877 36.6981 -90.645 186.314 -104.016 -200.189 10.5475 -82.9778 315.999 PRESSAVG: 404880 42.2648 24.9838 -24.3279 71.5214 -108.635 -103.962 41.7324 -11.932 70.6178 GPRESSAVG: 404880 48.8641 21.3133 -24.9351 79.9282 -108.373 -110.557 52.7238 -9.05362 64.2075 TIMING: 404880 CPU: 1225.67, 0.00292995/step Wall: 1225.67, 0.00292995/step, 0.0774157 hours remaining, 206.832031 MB of memory in use. ENERGY: 404880 653.3937 2116.9072 1966.3903 120.5778 -206244.2007 17807.7817 112.5740 0.0000 34308.2922 -149158.2839 299.6228 -183466.5761 -149062.8830 299.7974 78.3901 111.9535 556004.9194 1.4158 1.5663 PRESSURE: 404920 216.824 -17.8188 -119.86 35.0435 108.623 -150.096 -99.6069 -99.6669 45.4716 GPRESSURE: 404920 220.543 82.0207 -131.685 38.3046 112.3 -260.223 -128.362 -74.42 121.918 PRESSAVG: 404920 32.8611 11.5695 -30.6134 91.4407 -38.5235 -150.639 29.5608 -56.8479 0.870145 GPRESSAVG: 404920 25.3114 7.8132 -31.4603 81.9707 -38.9345 -145.276 29.0364 -57.2864 8.13255 TIMING: 404920 CPU: 1225.78, 0.00294127/step Wall: 1225.78, 0.00294127/step, 0.0776821 hours remaining, 206.832031 MB of memory in use. ENERGY: 404920 716.6308 2077.4359 1999.7931 112.9334 -206431.0130 17907.7742 117.3265 0.0000 34394.3670 -149104.7522 300.3746 -183499.1192 -149008.6317 299.7704 123.6395 151.5871 555519.9131 -1.5974 -1.8302 PRESSURE: 404960 254.9 -35.3826 -42.1985 9.22491 12.6577 2.2294 7.17433 -19.4555 -37.2106 GPRESSURE: 404960 308.103 -23.5954 -96.7933 32.0468 32.6269 -29.7157 56.3187 -0.797284 -16.9575 PRESSAVG: 404960 -47.6854 90.207 11.8107 135.46 59.4999 -89.9134 55.3945 -74.9188 24.5614 GPRESSAVG: 404960 -47.315 90.461 3.46673 137.666 62.9149 -93.7866 58.769 -76.7731 20.6385 TIMING: 404960 CPU: 1225.9, 0.00292907/step Wall: 1225.9, 0.00292906/step, 0.0773273 hours remaining, 206.832031 MB of memory in use. ENERGY: 404960 707.7121 2029.0796 2020.7082 114.0832 -206347.1645 17914.1579 119.6146 0.0000 34353.2445 -149088.5645 300.0154 -183441.8090 -148993.4212 300.1788 76.7823 107.9242 556144.7400 12.1253 12.0795 PRESSURE: 405000 -302.137 -5.23138 -140.111 -3.53082 128.024 -106.43 -134.104 -117.603 -124.971 GPRESSURE: 405000 -231.347 101.91 -164.807 -88.2839 113.723 -111.773 -123.555 -124.396 -78.5814 PRESSAVG: 405000 77.3811 -3.03031 -168.783 24.4321 36.0707 -16.8732 -138.955 -44.6281 -100.184 GPRESSAVG: 405000 79.7279 -6.68606 -159.106 22.3368 36.0557 -14.4851 -152.316 -48.7584 -102.572 TIMING: 405000 CPU: 1226.02, 0.00297218/step Wall: 1226.02, 0.00297218/step, 0.0784325 hours remaining, 206.832031 MB of memory in use. ENERGY: 405000 727.2133 2047.3227 1990.4427 134.0081 -205983.0938 17799.2757 110.4576 0.0000 34059.1413 -149115.2323 297.4470 -183174.3736 -149014.8922 299.4076 -99.6948 -65.4020 556886.9833 4.4227 4.4040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 405040 -53.8707 43.1603 50.8161 11.9221 -170.423 -20.0835 -7.30313 -6.76645 158.396 GPRESSURE: 405040 -21.0427 76.3177 62.4514 -80.4617 -134.913 77.1692 -69.0736 -95.4564 194.561 PRESSAVG: 405040 113.766 -83.0379 62.695 -105.278 -34.3448 -55.7755 36.5364 -53.4241 -14.9693 GPRESSAVG: 405040 116.296 -71.8329 63.3671 -102.781 -35.8185 -53.7728 45.7951 -54.3937 -14.7471 TIMING: 405040 CPU: 1226.15, 0.00335143/step Wall: 1226.15, 0.00335143/step, 0.0884034 hours remaining, 206.832031 MB of memory in use. ENERGY: 405040 713.4649 2048.5893 1998.1638 110.7541 -206063.7678 17710.1522 123.2777 0.0000 34291.2583 -149068.1076 299.4741 -183359.3659 -148967.7836 299.1582 -21.9660 12.8687 557499.1689 21.4838 21.9100 PRESSURE: 405080 98.7233 102.12 10.3472 67.4956 8.23008 66.6928 -71.5371 91.8537 -36.8158 GPRESSURE: 405080 163.31 83.8524 87.6621 71.7392 33.0143 67.589 -41.4109 137.431 -31.7986 PRESSAVG: 405080 59.7356 109.17 20.986 76.5713 -53.201 -19.8066 -61.9635 11.8609 87.5299 GPRESSAVG: 405080 57.5018 103.714 15.5005 82.9013 -54.2586 -27.865 -59.9757 20.2102 88.7524 TIMING: 405080 CPU: 1226.27, 0.00290186/step Wall: 1226.27, 0.00290186/step, 0.0765124 hours remaining, 206.832031 MB of memory in use. ENERGY: 405080 750.6424 2144.4303 1989.3979 122.8168 -206057.0118 17778.5766 117.9408 0.0000 34034.7476 -149118.4594 297.2339 -183153.2070 -149025.0536 299.5071 23.3792 54.8419 556698.9072 31.3549 30.6652 PRESSURE: 405120 -218.135 47.2222 -1.90683 14.926 -253.109 23.9735 -119.365 46.9318 24.0146 GPRESSURE: 405120 -110.344 45.6022 63.7005 -32.6775 -211.19 52.305 -88.4064 16.9375 -19.7127 PRESSAVG: 405120 1.50545 35.3523 197.166 -1.69322 32.1319 52.7044 105.482 65.8885 71.2598 GPRESSAVG: 405120 4.63738 30.3418 201.387 -0.683614 28.9565 56.6663 101.002 67.8103 71.8296 TIMING: 405120 CPU: 1226.39, 0.00294783/step Wall: 1226.39, 0.00294783/step, 0.0776918 hours remaining, 206.832031 MB of memory in use. ENERGY: 405120 731.7463 2066.5110 1976.5615 113.7317 -205947.4748 17692.1970 115.9300 0.0000 34163.3491 -149087.4483 298.3570 -183250.7974 -148987.2942 299.0818 -149.0766 -113.7490 558284.1595 34.9657 35.1412 PRESSURE: 405160 14.2716 49.0979 189.897 35.9765 -248.814 -218.868 109.786 -139.798 13.0418 GPRESSURE: 405160 106.429 34.0459 227.201 -2.55261 -229.273 -232.723 95.7021 -168.018 2.18446 PRESSAVG: 405160 75.065 66.4914 87.2628 51.0168 -158.201 18.5514 -18.3016 68.6062 -14.2454 GPRESSAVG: 405160 73.5103 65.9748 87.3308 44.1912 -154.328 20.0578 -9.5994 64.5886 -16.0737 TIMING: 405160 CPU: 1226.5, 0.00290131/step Wall: 1226.5, 0.00290131/step, 0.0764334 hours remaining, 206.832031 MB of memory in use. ENERGY: 405160 687.9068 2033.8815 1983.4879 111.2837 -205970.5463 17709.1461 107.0756 0.0000 34256.7647 -149080.9999 299.1728 -183337.7646 -148983.1461 298.7678 -73.8337 -40.2198 558016.8453 -32.4604 -32.2973 PRESSURE: 405200 10.9325 126.573 22.6942 117.411 -67.8706 -118.852 -23.2128 -33.7876 58.1965 GPRESSURE: 405200 2.67864 76.1539 34.0291 185.029 30.2024 -129.811 5.33988 38.7277 69.0174 PRESSAVG: 405200 12.5338 80.2886 117.794 69.2994 -76.6644 -51.2366 57.6395 29.5347 58.7227 GPRESSAVG: 405200 14.7656 81.0785 113.22 66.6225 -82.0432 -53.0692 54.3688 29.4479 61.7965 TIMING: 405200 CPU: 1226.62, 0.00293225/step Wall: 1226.62, 0.00293225/step, 0.077216 hours remaining, 206.832031 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: 405200 758.2266 2009.0875 2017.7032 118.0777 -206349.7120 17910.1343 118.2004 0.0000 34305.8589 -149112.4235 299.6016 -183418.2824 -149008.6787 299.2092 0.4195 33.9661 557565.4751 -1.8026 -1.8270 PRESSURE: 405240 -158.649 -64.5198 95.2192 -21.434 -72.1945 -73.9175 105.044 -95.6059 63.7437 GPRESSURE: 405240 -129.055 -110.819 21.3332 -55.1174 -18.3747 -8.54747 111.581 -110.386 72.2984 PRESSAVG: 405240 -15.4466 9.97689 124.086 30.1037 17.7839 -74.3747 104.377 -46.3637 75.3623 GPRESSAVG: 405240 -19.4965 6.94624 129.666 43.4622 19.8387 -72.5627 91.9396 -45.8262 78.7918 TIMING: 405240 CPU: 1226.74, 0.00292975/step Wall: 1226.74, 0.00292974/step, 0.0771174 hours remaining, 207.074219 MB of memory in use. ENERGY: 405240 713.9584 2024.8016 1995.9975 110.1205 -206331.7653 17921.8817 115.5277 0.0000 34342.8315 -149106.6464 299.9245 -183449.4779 -149008.4766 299.1714 -55.6998 -25.0437 557245.0884 25.8999 26.3780 PRESSURE: 405280 -216.933 3.27877 107.489 -5.63684 -253.633 -0.226622 184.316 -34.9391 -128.971 GPRESSURE: 405280 -153.263 -17.2383 182.931 3.38756 -227.326 28.1813 116.086 68.6533 -125.607 PRESSAVG: 405280 -69.1008 -97.0421 103.229 -71.9769 -68.0737 -59.906 156.536 -82.2819 37.9576 GPRESSAVG: 405280 -72.161 -97.7766 89.2744 -79.2312 -66.3963 -51.5385 165.834 -90.395 38.4932 TIMING: 405280 CPU: 1226.86, 0.0029097/step Wall: 1226.86, 0.0029097/step, 0.0765574 hours remaining, 207.074219 MB of memory in use. ENERGY: 405280 757.8998 2091.2232 1993.6001 126.7507 -205786.0641 17559.9242 109.3990 0.0000 34061.9443 -149085.3227 297.4714 -183147.2670 -148989.9958 298.3833 -199.8457 -168.7318 558141.2943 -33.0723 -33.3547 PRESSURE: 405320 63.449 79.6549 29.1595 105.707 148.794 28.173 71.4318 61.4073 29.622 GPRESSURE: 405320 50.2539 37.3749 3.30329 58.7431 159.38 -5.19619 -11.3448 0.491401 125.721 PRESSAVG: 405320 -53.7115 -13.9878 24.5323 -17.7967 -25.5282 -65.516 75.5318 -65.4118 20.8951 GPRESSAVG: 405320 -48.774 -11.8843 36.8383 -12.0111 -24.0518 -68.6039 67.1826 -68.5369 17.6682 TIMING: 405320 CPU: 1226.97, 0.00293529/step Wall: 1226.97, 0.00293529/step, 0.0771981 hours remaining, 207.074219 MB of memory in use. ENERGY: 405320 724.9307 2081.2636 1980.1834 114.5844 -206089.8389 17761.4687 113.7608 0.0000 34234.5823 -149079.0650 298.9791 -183313.6473 -148984.1290 298.9833 80.6216 111.7848 556939.9299 -19.4482 -18.3859 PRESSURE: 405360 20.3486 -33.5631 -147.365 24.7931 -44.2827 -144.782 -134.809 -87.5254 156.191 GPRESSURE: 405360 61.9635 -9.13322 -139.774 -28.0663 13.2366 -32.9747 -127.231 -117.859 150.175 PRESSAVG: 405360 -18.8231 -18.7208 -59.6733 29.2615 16.2662 -12.1951 -23.5042 32.3305 39.0488 GPRESSAVG: 405360 -13.8704 -10.5715 -60.9394 18.0167 16.0021 -22.8508 -16.586 41.1897 33.4012 TIMING: 405360 CPU: 1227.09, 0.00291354/step Wall: 1227.09, 0.00291354/step, 0.0765936 hours remaining, 207.074219 MB of memory in use. ENERGY: 405360 683.8837 2106.7402 1986.6628 116.5033 -206090.0660 17858.4156 109.7589 0.0000 34251.7680 -148976.3335 299.1292 -183228.1015 -148878.7671 298.8415 44.0858 75.1252 557489.1125 12.1640 11.8443 PRESSURE: 405400 69.745 -13.0455 -60.0521 -2.26376 230.672 78.1798 -52.0576 109.143 31.205 GPRESSURE: 405400 79.4332 59.5777 -117.89 10.4864 273.066 176.019 -59.4369 77.7171 84.4113 PRESSAVG: 405400 24.205 -64.2191 -35.5188 -27.6015 -3.36416 1.86289 -24.8933 66.5667 -79.1186 GPRESSAVG: 405400 16.5507 -64.6675 -37.9774 -18.9576 1.00684 3.90842 -30.6733 74.5001 -75.491 TIMING: 405400 CPU: 1227.21, 0.00291613/step Wall: 1227.21, 0.00291613/step, 0.0766294 hours remaining, 207.074219 MB of memory in use. ENERGY: 405400 724.7942 2044.4254 1980.2633 117.6026 -206173.6166 17914.7849 113.7497 0.0000 34292.8104 -148985.1861 299.4876 -183277.9964 -148884.6898 299.6870 110.5406 145.6369 557114.2593 -19.4259 -19.3111 PRESSURE: 405440 -174.216 23.7527 106.682 6.76647 144.018 91.7542 27.4942 71.5594 -105.926 GPRESSURE: 405440 -136.611 -53.5535 100.035 8.46423 140.09 77.1021 -21.2915 166.436 -36.1454 PRESSAVG: 405440 16.732 16.4215 23.597 16.1535 100.73 92.4427 -13.057 83.4043 -149.279 GPRESSAVG: 405440 20.1945 16.1468 20.7982 9.69219 94.376 102.239 -7.21556 75.2638 -146.234 TIMING: 405440 CPU: 1227.32, 0.00295955/step Wall: 1227.32, 0.00295955/step, 0.0777374 hours remaining, 207.074219 MB of memory in use. ENERGY: 405440 749.4067 2047.8568 1976.3351 112.5846 -206168.4659 17924.0896 113.3919 0.0000 34341.5268 -148903.2743 299.9131 -183244.8011 -148806.4572 299.0942 -45.3748 -10.8886 557843.5535 -10.6057 -10.5545 PRESSURE: 405480 9.91483 -54.7614 -56.8223 -98.7537 154.802 -20.7492 12.366 -3.34701 -50.1683 GPRESSURE: 405480 32.6276 -11.5762 -42.4294 -84.1682 131.422 22.935 18.1798 -30.219 42.9838 PRESSAVG: 405480 -40.9027 17.5292 17.9544 -13.9478 -3.60263 56.2586 3.38432 60.6964 -80.1427 GPRESSAVG: 405480 -46.9599 11.7048 20.8441 0.322077 3.42265 44.2542 4.9882 63.7465 -80.0778 TIMING: 405480 CPU: 1227.44, 0.00291575/step Wall: 1227.44, 0.00291576/step, 0.0765548 hours remaining, 207.074219 MB of memory in use. ENERGY: 405480 745.3965 2092.6115 1977.0168 105.9825 -206147.9505 17896.3202 108.0384 0.0000 34426.5636 -148796.0209 300.6557 -183222.5845 -148690.3638 299.9863 38.1829 69.0111 558099.6040 -41.5493 -41.2050 PRESSURE: 405520 -24.1355 221.262 -64.0039 190.71 -178.99 116.91 53.3376 81.8081 -122.226 GPRESSURE: 405520 32.9901 177.797 -105.556 198.006 -164.464 126.52 62.7466 86.7266 -100.198 PRESSAVG: 405520 3.81959 111.562 -64.3523 62.4467 47.0488 69.7154 24.7315 65.4005 3.9589 GPRESSAVG: 405520 9.71098 116.024 -70.6859 48.9641 41.7275 72.1323 27.3138 65.1493 3.80555 TIMING: 405520 CPU: 1227.56, 0.00290719/step Wall: 1227.56, 0.00290719/step, 0.0762975 hours remaining, 207.074219 MB of memory in use. ENERGY: 405520 713.0335 2087.5307 1976.8646 109.0333 -205994.2530 17671.3371 107.4971 0.0000 34499.6864 -148829.2702 301.2943 -183328.9566 -148728.9529 301.0177 -108.4505 -77.2240 558547.1403 18.2757 18.4147 PRESSURE: 405560 -147.561 186.088 -8.49073 202.332 -235.793 -21.1665 149.058 -98.4507 -268.633 GPRESSURE: 405560 -157.271 130.88 -7.75294 232.34 -211.339 43.9399 138.419 -92.0771 -182.936 PRESSAVG: 405560 72.5703 162.922 -96.9873 158.968 -51.0213 89.6915 43.4538 25.7587 -85.1435 GPRESSAVG: 405560 66.669 155.953 -86.7613 164.626 -47.9688 90.9246 40.5921 22.454 -83.0321 TIMING: 405560 CPU: 1227.67, 0.00292064/step Wall: 1227.67, 0.00292064/step, 0.076618 hours remaining, 207.074219 MB of memory in use. ENERGY: 405560 749.2113 2078.0573 1982.6969 107.7556 -205889.0844 17593.2144 105.8261 0.0000 34459.8496 -148812.4732 300.9464 -183272.3228 -148716.2226 300.3403 -217.3289 -183.8485 559272.3237 -21.1982 -21.4440 PRESSURE: 405600 -158.214 -63.449 -176.631 26.1119 -83.4725 -266.507 5.83152 -308.918 -206.538 GPRESSURE: 405600 -127.215 -101.842 -132.719 -22.0266 -49.3435 -193.567 28.4686 -260.447 -169.076 PRESSAVG: 405600 91.1122 4.76964 -153.136 57.7124 -116.168 -38.0602 25.1088 -99.5432 17.3918 GPRESSAVG: 405600 95.9136 6.8541 -156.339 48.7403 -120.023 -35.5311 28.3353 -104.125 17.8934 TIMING: 405600 CPU: 1227.79, 0.00292268/step Wall: 1227.79, 0.00292268/step, 0.0766391 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 405600 769.7763 2055.4183 1984.5384 111.8184 -206298.6197 17907.3242 112.3560 0.0000 34398.4483 -148958.9398 300.4102 -183357.3881 -148867.5484 301.0762 -149.4083 -115.2115 558204.5758 -2.5546 -2.0722 PRESSURE: 405640 118.25 2.49487 -71.5839 94.5158 -16.3508 -60.4233 46.5309 -98.3302 -158.281 GPRESSURE: 405640 70.7945 -4.75548 -108.485 31.0144 62.6105 -73.7319 65.4266 -82.0538 -81.1142 PRESSAVG: 405640 60.9902 -75.5368 -39.5395 16.844 -82.6349 -150.298 112.296 -170.461 -24.3261 GPRESSAVG: 405640 66.4038 -78.1283 -39.01 24.2694 -80.2129 -143.859 107.901 -170.938 -30.3149 TIMING: 405640 CPU: 1227.91, 0.00291002/step Wall: 1227.91, 0.00291001/step, 0.0762747 hours remaining, 207.074219 MB of memory in use. ENERGY: 405640 739.7867 2080.6720 1980.5766 114.8112 -206227.0427 17945.1443 114.2049 0.0000 34382.5131 -148869.3340 300.2710 -183251.8471 -148771.2169 299.7068 -18.7939 17.4303 558443.9348 -15.3236 -14.7080 PRESSURE: 405680 111.311 -161.059 -103.689 -69.7932 245.46 -15.8129 -92.9776 -79.215 -52.9714 GPRESSURE: 405680 142.019 -157.19 -68.3173 -17.5025 271.186 -74.0866 -108.278 -0.72042 -11.6476 PRESSAVG: 405680 179.887 23.2807 -133.687 119.029 -47.4462 -98.2228 -84.3232 -174.065 -52.6939 GPRESSAVG: 405680 174.154 27.1196 -134.386 115.969 -43.3865 -111.366 -86.35 -164.916 -50.6083 TIMING: 405680 CPU: 1228.02, 0.00291938/step Wall: 1228.02, 0.00291938/step, 0.0764878 hours remaining, 207.074219 MB of memory in use. ENERGY: 405680 728.9048 2094.5887 1965.0071 108.3483 -206177.6455 17979.6822 114.7168 0.0000 34287.4849 -148898.9127 299.4411 -183186.3977 -148813.5913 300.0202 101.2667 133.8525 557978.3311 26.5822 26.7198 PRESSURE: 405720 24.6235 -93.3074 27.0131 5.94312 -91.0494 32.3488 -1.03171 28.643 -21.0314 GPRESSURE: 405720 51.114 -137.473 28.8086 62.9809 -88.0123 37.8297 -19.7761 67.2172 51.8608 PRESSAVG: 405720 -16.6565 -94.936 -15.5738 4.52604 53.8542 -42.5171 -25.6545 -76.7774 12.5374 GPRESSAVG: 405720 -12.2809 -86.969 -12.3531 6.45905 49.91 -36.7417 -29.9302 -80.8065 11.4204 TIMING: 405720 CPU: 1228.14, 0.00293381/step Wall: 1228.14, 0.00293381/step, 0.0768331 hours remaining, 207.074219 MB of memory in use. ENERGY: 405720 725.7219 2093.3822 1958.1923 120.1466 -205927.1786 17702.9233 113.8336 0.0000 34325.1669 -148887.8118 299.7702 -183212.9787 -148788.7508 299.8389 -29.1524 4.9875 558542.3879 16.5784 16.3498 PRESSURE: 405760 -148.625 -34.8026 -27.4295 -1.54321 -70.4755 -185.52 -128.253 -64.3558 349.921 GPRESSURE: 405760 -50.9031 -42.4066 12.7313 1.6601 -31.2321 -194.264 -63.4601 21.407 314.248 PRESSAVG: 405760 -42.7318 -118.08 41.9501 -53.6608 -168.175 -70.3727 -26.6512 -5.44674 153.481 GPRESSAVG: 405760 -44.9873 -115.949 43.5129 -63.2247 -166.225 -73.8738 -18.8868 -3.26094 154.852 TIMING: 405760 CPU: 1228.26, 0.0029191/step Wall: 1228.26, 0.0029191/step, 0.0764155 hours remaining, 207.074219 MB of memory in use. ENERGY: 405760 732.0112 2106.6483 1974.0878 115.1623 -205913.2355 17723.6014 106.2215 0.0000 34282.8962 -148872.6067 299.4011 -183155.5029 -148775.4603 299.3247 43.6066 77.3708 559038.3317 -19.1421 -18.7868 PRESSURE: 405800 -289.794 95.7618 267.396 61.99 -190.942 -103.137 96.174 100.261 -87.649 GPRESSURE: 405800 -276.852 100.452 235.593 15.4487 -83.458 -58.4423 145.637 105.987 -99.8856 PRESSAVG: 405800 -165.718 92.6916 82.7875 83.7342 4.13069 -164.58 -59.7214 13.4565 12.9436 GPRESSAVG: 405800 -170.508 79.125 83.8291 89.8892 4.9936 -158.474 -58.05 13.3902 17.3833 TIMING: 405800 CPU: 1228.38, 0.00293178/step Wall: 1228.38, 0.00293179/step, 0.0767151 hours remaining, 207.074219 MB of memory in use. ENERGY: 405800 738.7447 2089.0275 1955.4398 119.6699 -205639.8133 17350.3349 106.3079 0.0000 34410.1633 -148870.1254 300.5125 -183280.2887 -148771.8813 299.2331 -189.4617 -153.3987 559170.7621 -49.5480 -49.3770 PRESSURE: 405840 160.931 291.149 109.865 225.66 -100.683 -246.942 -20.5397 -20.3237 -313.551 GPRESSURE: 405840 206.677 320.726 137.233 268.023 -70.7256 -164.546 -32.2394 -153.988 -297.877 PRESSAVG: 405840 43.1045 88.4869 54.6747 46.0954 80.3095 -206.482 -108.495 15.6526 -99.1651 GPRESSAVG: 405840 50.161 84.0468 43.8522 54.222 77.1219 -214.709 -109.437 24.5221 -103.312 TIMING: 405840 CPU: 1228.49, 0.00290927/step Wall: 1228.49, 0.00290927/step, 0.0760936 hours remaining, 207.074219 MB of memory in use. ENERGY: 405840 737.6237 2076.9576 1982.3246 118.2863 -205669.1033 17558.8415 107.0385 0.0000 34236.3179 -148851.7131 298.9943 -183088.0311 -148761.1978 300.4475 -84.4342 -53.9752 558717.9817 8.0830 7.9903 PRESSURE: 405880 -64.9235 73.0934 -312.847 12.9597 84.1525 -75.2394 -346.762 13.2149 67.2636 GPRESSURE: 405880 32.0007 83.7071 -135.745 76.1695 39.3184 3.57335 -354.199 -65.1414 123.376 PRESSAVG: 405880 41.6321 119.434 -63.562 47.7877 -38.4244 -157.226 -154.588 6.90543 124.117 GPRESSAVG: 405880 42.778 113.717 -51.9727 49.8231 -34.9527 -150.036 -161.573 -4.23785 119.333 TIMING: 405880 CPU: 1228.61, 0.00290246/step Wall: 1228.61, 0.00290246/step, 0.0758831 hours remaining, 207.074219 MB of memory in use. ENERGY: 405880 736.6425 2089.6004 1962.5187 115.0253 -205911.0479 17867.3976 116.5920 0.0000 34144.0685 -148879.2028 298.1886 -183023.2713 -148784.1929 299.3087 28.8309 64.8984 557544.3700 42.4417 42.3862 PRESSURE: 405920 -34.4574 -79.299 -111.873 -113.929 -211.271 -92.8632 -91.921 -129.25 -326.662 GPRESSURE: 405920 -58.6985 -143.222 -114.909 -100.474 -225.922 -160.187 -119.695 -91.6516 -197.764 PRESSAVG: 405920 148.616 52.4272 -115.766 8.90588 -131.816 -96.5739 -97.3855 -87.9091 -56.7941 GPRESSAVG: 405920 140.024 67.5003 -124.659 4.59385 -133.196 -101.671 -83.0682 -88.5121 -45.007 TIMING: 405920 CPU: 1228.72, 0.00290733/step Wall: 1228.72, 0.00290733/step, 0.0759781 hours remaining, 207.074219 MB of memory in use. ENERGY: 405920 741.2871 2029.0827 1973.1083 110.1643 -205508.1989 17531.9080 128.3004 0.0000 34168.0686 -148826.2797 298.3982 -182994.3483 -148725.1728 298.6710 -190.7967 -160.7948 558323.2648 -13.3312 -12.7263 PRESSURE: 405960 13.3143 93.9477 31.4218 59.7746 -277.47 22.6793 -10.8237 34.1674 -121.6 GPRESSURE: 405960 64.0663 -49.2581 49.3698 57.0976 -264.788 23.0846 55.8244 15.3943 -77.2422 PRESSAVG: 405960 32.3224 47.0982 -140.751 15.1535 -34.054 53.175 -151.115 25.1327 -25.293 GPRESSAVG: 405960 36.6671 41.0988 -139.284 11.0911 -35.4894 52.8793 -157.958 27.1279 -28.27 TIMING: 405960 CPU: 1228.84, 0.00292784/step Wall: 1228.84, 0.00292784/step, 0.0764818 hours remaining, 207.074219 MB of memory in use. ENERGY: 405960 765.6350 2066.2419 1978.8392 123.8425 -205623.6942 17611.2691 125.8060 0.0000 34144.8936 -148807.1668 298.1958 -182952.0604 -148709.9550 298.9132 -128.5852 -92.6546 557382.0000 -9.0082 -9.0308 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 406000 WRITING COORDINATES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 406000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 406000 144.013 -146.384 214.987 -174.225 -119.968 -248.819 99.6763 -144.853 -344.369 GPRESSURE: 406000 149.081 -91.1797 219.19 -211.682 -97.84 -217.736 7.76839 -194.135 -264.137 PRESSAVG: 406000 95.8254 -37.2193 138.936 -77.0272 0.0687034 -77.8892 60.0049 -15.0711 -31.8536 GPRESSAVG: 406000 97.0859 -40.2877 142.747 -69.3124 3.08784 -65.335 54.0292 -20.4145 -36.4119 TIMING: 406000 CPU: 1229.08, 0.00599901/step Wall: 1229.08, 0.00599901/step, 0.156641 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 406000 789.8978 2058.0437 1970.8448 115.3985 -205989.2722 17918.2409 124.4503 0.0000 34200.2779 -148812.1183 298.6795 -183012.3962 -148716.1716 299.7568 -106.7746 -70.9653 557006.2800 21.3469 21.2540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 406000 PRESSURE: 406040 101.619 -58.4338 -96.7272 -59.0414 -45.0411 -158.709 -178.828 -64.897 -90.5964 GPRESSURE: 406040 125.666 5.81152 -55.38 -78.4228 -35.9736 -318.043 -105.363 19.8559 -17.565 PRESSAVG: 406040 17.5371 -109.276 116.696 -115.708 -48.1934 -186.098 9.9054 -73.4131 -80.6997 GPRESSAVG: 406040 17.148 -105.709 123.435 -119.832 -48.3713 -198.808 7.13614 -59.2745 -81.035 TIMING: 406040 CPU: 1229.23, 0.00376681/step Wall: 1229.23, 0.00376681/step, 0.0983136 hours remaining, 207.074219 MB of memory in use. ENERGY: 406040 705.2557 2024.9687 1964.5831 119.4856 -206072.9534 17779.8947 116.9496 0.0000 34490.5459 -148871.2701 301.2145 -183361.8160 -148769.1199 299.3938 -11.3395 24.0424 556269.2346 -37.1187 -37.4195 PRESSURE: 406080 43.2648 39.107 208.895 43.1969 280.837 -19.0222 182.566 115.343 -147.183 GPRESSURE: 406080 81.7732 207.755 221.147 -142.511 280.172 -88.654 162.981 166.635 -78.281 PRESSAVG: 406080 13.8117 -85.9913 26.6193 -82.517 -20.2484 -152.055 -13.8022 -42.493 -5.96863 GPRESSAVG: 406080 15.5415 -77.5662 15.9634 -81.3662 -20.8043 -155.187 -8.54623 -45.7893 -8.27824 TIMING: 406080 CPU: 1229.35, 0.00293413/step Wall: 1229.35, 0.00293413/step, 0.0765481 hours remaining, 207.074219 MB of memory in use. ENERGY: 406080 744.8200 2077.8202 1977.4211 117.8334 -206010.9920 17852.8022 114.1037 0.0000 34208.0967 -148918.0947 298.7478 -183126.1914 -148823.6071 298.7306 58.9729 94.5546 555681.1147 -4.1351 -4.5137 PRESSURE: 406120 23.2214 -176.787 -39.5587 -232.135 -290.517 57.8192 -44.483 174.472 -223.892 GPRESSURE: 406120 93.5813 -64.8412 -30.7779 -285.184 -266.429 31.123 -41.3207 156.977 -223.291 PRESSAVG: 406120 133.313 -18.3198 41.8708 -43.5579 -21.5245 -111.362 6.19175 21.7908 -171.812 GPRESSAVG: 406120 129.272 -23.0278 37.8277 -51.3514 -22.5676 -109.781 7.98397 18.205 -168.729 TIMING: 406120 CPU: 1229.47, 0.00292224/step Wall: 1229.47, 0.00292224/step, 0.0762055 hours remaining, 207.074219 MB of memory in use. ENERGY: 406120 737.8889 2089.9917 1966.6576 133.6255 -206233.1330 17751.5583 110.0708 0.0000 34572.1302 -148871.2100 301.9270 -183443.3402 -148764.7093 300.0524 -163.7294 -132.0462 556430.2253 -20.0077 -20.6747 PRESSURE: 406160 -103.318 -10.7557 95.6495 -10.0858 -58.3659 -95.3252 123.738 33.788 40.4954 GPRESSURE: 406160 -99.7323 7.22105 74.0551 -6.67033 -16.756 -161.106 98.3195 55.405 101.22 PRESSAVG: 406160 -42.3516 84.7898 79.1476 40.3038 -50.6108 -16.0125 100.061 89.3683 143.205 GPRESSAVG: 406160 -41.4803 83.6206 83.1999 41.7868 -49.9782 -15.586 98.5477 94.6243 140.945 TIMING: 406160 CPU: 1229.58, 0.00292823/step Wall: 1229.58, 0.00292823/step, 0.0763293 hours remaining, 207.074219 MB of memory in use. ENERGY: 406160 736.1225 2074.6785 1976.8210 111.1126 -205923.1947 17743.3337 121.3419 0.0000 34271.9655 -148887.8191 299.3056 -183159.7846 -148792.9779 300.7096 -40.3962 -5.0894 556784.2132 16.7475 16.4955 PRESSURE: 406200 -132.394 -18.2661 -101.339 37.0029 200.908 -68.5434 -103.606 18.326 -72.3415 GPRESSURE: 406200 -128.032 -68.7091 -54.3689 29.845 223.468 -21.7176 -103.045 22.6338 -3.80875 PRESSAVG: 406200 -151.566 7.18493 13.8551 42.3625 85.0092 -57.5512 25.9057 76.8596 62.7157 GPRESSAVG: 406200 -157.785 1.75604 18.6671 39.56 90.3081 -54.286 28.7283 75.0336 62.5995 TIMING: 406200 CPU: 1229.7, 0.00294944/step Wall: 1229.7, 0.00294944/step, 0.0768493 hours remaining, 207.074219 MB of memory in use. ENERGY: 406200 724.4362 2058.2183 2002.3269 124.3707 -205899.3897 17749.4704 126.6032 0.0000 34254.5785 -148859.3854 299.1538 -183113.9640 -148766.5907 299.6877 -1.2758 30.5426 557140.9705 -1.2803 -1.6259 PRESSURE: 406240 33.6999 23.2438 -55.1028 117.421 145.715 -25.8886 -72.1567 -113.963 83.4471 GPRESSURE: 406240 49.6749 78.5555 -51.3891 66.3733 172.061 -22.5637 -103.827 -125.918 145.151 PRESSAVG: 406240 -118.869 -23.1204 -8.53827 51.276 74.9904 -50.1239 -11.4989 -67.34 -2.76463 GPRESSAVG: 406240 -112.473 -26.5161 -9.25964 55.6373 67.742 -41.6985 -10.2219 -75.1222 -0.69832 TIMING: 406240 CPU: 1229.82, 0.00295263/step Wall: 1229.82, 0.00295263/step, 0.0768995 hours remaining, 207.074219 MB of memory in use. ENERGY: 406240 757.4656 2094.3185 1974.7490 106.8487 -205966.8059 17811.7922 106.9364 0.0000 34225.2656 -148889.4298 298.8978 -183114.6954 -148790.0555 300.0358 87.6207 122.2956 557069.3840 -15.5477 -15.1433 PRESSURE: 406280 -135.761 -178.974 133.807 -92.9281 84.252 236.983 34.1351 180.814 154.18 GPRESSURE: 406280 -100.404 -242.831 113.028 -56.5725 153.913 174.612 -22.6485 170.5 173.2 PRESSAVG: 406280 -115.588 -41.2109 88.8148 45.7924 151.925 115.708 29.5767 35.2603 -17.4666 GPRESSAVG: 406280 -123.794 -23.4677 92.0002 40.6012 152.636 108.965 27.1842 49.0938 -10.052 TIMING: 406280 CPU: 1229.94, 0.00293029/step Wall: 1229.94, 0.00293029/step, 0.0762852 hours remaining, 207.074219 MB of memory in use. ENERGY: 406280 686.9325 2071.3895 1964.7916 125.9575 -206161.6333 17781.5428 105.3349 0.0000 34531.1490 -148894.5355 301.5691 -183425.6845 -148800.2516 299.9296 34.2238 75.5696 556274.5066 6.2902 6.2632 PRESSURE: 406320 -113.537 138.194 207.209 160.633 -7.93276 -97.4935 53.7325 -48.0074 78.4338 GPRESSURE: 406320 -52.8077 79.5429 199.4 163.814 22.3579 -7.01633 2.94045 -100.448 80.6883 PRESSAVG: 406320 -159.172 -38.1233 166.777 24.6746 3.19652 -65.3875 34.0616 -65.2517 108.844 GPRESSAVG: 406320 -152.772 -55.286 163.867 33.6376 6.60331 -68.0874 31.8092 -76.8264 99.9253 TIMING: 406320 CPU: 1230.05, 0.00288762/step Wall: 1230.05, 0.00288762/step, 0.0751423 hours remaining, 207.074219 MB of memory in use. ENERGY: 406320 731.4073 2135.2511 1983.1641 120.5688 -206040.0435 17545.5807 103.5893 0.0000 34487.4648 -148933.0174 301.1876 -183420.4822 -148837.8126 299.1801 -14.3452 16.7462 556526.7969 -15.7107 -15.4145 PRESSURE: 406360 10.2281 -54.114 162.126 -58.8474 -123.881 -73.0349 12.7985 7.61138 75.2766 GPRESSURE: 406360 30.6036 -142.818 195.539 -65.2351 -63.1373 -8.94765 38.6712 -61.5375 95.4188 PRESSAVG: 406360 50.4692 -12.7255 122.681 -3.65436 -79.8335 -59.804 -39.7506 -5.20757 53.4133 GPRESSAVG: 406360 43.0027 -8.11594 119.927 -6.95298 -80.9808 -57.408 -33.837 -3.08375 61.494 TIMING: 406360 CPU: 1230.17, 0.00293193/step Wall: 1230.17, 0.00293193/step, 0.0762627 hours remaining, 207.074219 MB of memory in use. ENERGY: 406360 747.8926 2079.5557 1958.3522 113.3748 -205900.8800 17754.5255 111.2259 0.0000 34221.3323 -148914.6212 298.8634 -183135.9535 -148820.9715 300.1825 -12.7922 20.9617 556531.5900 8.0163 7.8386 PRESSURE: 406400 -122.093 70.8528 14.9055 -13.2882 -254.726 -46.4534 36.7321 7.05741 -9.06694 GPRESSURE: 406400 -61.6563 5.10961 49.6212 21.5656 -241.401 -57.6246 3.37024 -42.5714 15.495 PRESSAVG: 406400 -52.1111 20.4376 55.9647 -27.53 -56.6359 -106.963 -22.137 -23.9116 201.036 GPRESSAVG: 406400 -44.9762 26.2696 53.4468 -30.2051 -57.5418 -119.375 -32.1492 -9.76882 195.916 TIMING: 406400 CPU: 1230.29, 0.00292013/step Wall: 1230.29, 0.00292014/step, 0.0759235 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 406400 765.7764 2033.3158 1992.2064 108.9469 -206233.2085 17843.7136 115.1974 0.0000 34319.8945 -149054.1576 299.7242 -183374.0521 -148956.7305 300.2492 -128.6287 -95.8541 556722.4193 30.7629 31.1325 PRESSURE: 406440 -283.306 129.445 -12.3769 23.1414 -130.248 -29.5132 165.288 10.2528 -146.825 GPRESSURE: 406440 -201.165 202.898 5.48794 42.2793 -166.062 -16.9348 222.182 47.8975 -95.8477 PRESSAVG: 406440 22.2642 166.703 -74.0601 63.869 -63.6223 -103.544 20.9091 -61.7448 -47.4774 GPRESSAVG: 406440 22.1756 162.844 -70.2966 61.4591 -64.2197 -89.616 31.854 -82.8163 -48.0094 TIMING: 406440 CPU: 1230.4, 0.00291721/step Wall: 1230.4, 0.00291721/step, 0.075815 hours remaining, 207.074219 MB of memory in use. ENERGY: 406440 746.8961 2121.9536 1992.4445 128.9544 -205978.8676 17828.1366 122.1305 0.0000 34094.2337 -148944.1182 297.7534 -183038.3519 -148844.8907 299.1264 -186.7933 -154.3581 557799.1760 -29.6118 -30.0178 PRESSURE: 406480 204.421 145.611 -176.578 104.241 -50.4653 -31.9327 74.5651 2.27266 -279.338 GPRESSURE: 406480 244.914 104.15 -105.755 96.4315 -20.7222 -23.5842 6.68699 33.2551 -238.857 PRESSAVG: 406480 -137.402 72.506 -153.835 9.73367 151.638 -18.1151 77.6662 24.4646 -31.4208 GPRESSAVG: 406480 -140.876 67.2714 -150.501 17.58 155.416 -8.33528 70.8478 23.6674 -31.3723 TIMING: 406480 CPU: 1230.52, 0.00294536/step Wall: 1230.52, 0.00294536/step, 0.0765138 hours remaining, 207.074219 MB of memory in use. ENERGY: 406480 762.8836 2090.6335 1976.1170 115.0915 -205889.5994 17818.4976 122.1934 0.0000 34054.6147 -148949.5681 297.4074 -183004.1828 -148857.7101 298.6015 -41.7942 -4.8881 557011.2923 -5.7282 -5.6110 PRESSURE: 406520 -216.239 -85.8864 -149.205 -82.2119 -342.845 19.6709 25.5215 18.678 -167.062 GPRESSURE: 406520 -170.005 -61.6482 -207.451 -0.144922 -253.251 -3.01225 123.7 81.3746 -216.3 PRESSAVG: 406520 57.1147 43.0115 -161.12 18.8722 -24.4355 -116.774 47.8098 -111.213 -55.0542 GPRESSAVG: 406520 58.1396 48.5767 -160.074 8.28368 -23.9417 -118.53 49.627 -112.963 -58.1419 TIMING: 406520 CPU: 1230.64, 0.00293072/step Wall: 1230.64, 0.00293072/step, 0.0761011 hours remaining, 207.074219 MB of memory in use. ENERGY: 406520 751.6324 2061.1814 1967.2537 128.6700 -205743.5857 17441.6837 120.1961 0.0000 34272.2198 -149000.7486 299.3078 -183272.9684 -148903.9295 299.8285 -242.0484 -213.1854 557646.8856 -7.4583 -7.9813 PRESSURE: 406560 152.919 73.33 55.3073 132.72 135.342 -22.0632 168.466 -34.4971 89.6257 GPRESSURE: 406560 175.107 11.3404 -2.39711 112.219 200.189 -132.011 195.64 -0.539692 110.77 PRESSAVG: 406560 73.149 39.3044 -108.301 77.0124 -45.3082 -14.349 51.6603 -14.6778 3.18863 GPRESSAVG: 406560 79.2736 48.6224 -114.448 83.0626 -49.9235 -18.5983 60.1531 -15.8157 4.02905 TIMING: 406560 CPU: 1230.75, 0.00289841/step Wall: 1230.75, 0.00289841/step, 0.0752297 hours remaining, 207.074219 MB of memory in use. ENERGY: 406560 712.1787 2078.2959 2004.9621 101.4547 -206233.4225 17824.4656 120.8379 0.0000 34339.9393 -149051.2884 299.8992 -183391.2276 -148949.2449 299.1217 125.9622 162.0218 557171.4392 10.3431 11.1264 PRESSURE: 406600 -263.711 -50.9376 17.4638 -44.9675 -422.87 -106.076 18.6087 -152.543 117.454 GPRESSURE: 406600 -231.441 -61.6196 -42.488 -91.0798 -341.562 -117.883 94.308 -136.823 102.823 PRESSAVG: 406600 10.6288 -108.685 41.9437 -73.4031 -169.521 -29.7119 91.41 -64.518 98.4381 GPRESSAVG: 406600 5.82525 -124.508 44.331 -70.9056 -169.32 -31.019 79.433 -54.1063 103.165 TIMING: 406600 CPU: 1230.87, 0.00292415/step Wall: 1230.87, 0.00292415/step, 0.0758654 hours remaining, 207.074219 MB of memory in use. ENERGY: 406600 736.3879 2066.8156 1988.2310 119.9106 -205688.8043 17510.9418 122.9034 0.0000 34158.5193 -148985.0947 298.3148 -183143.6140 -148889.4121 298.5464 -189.7092 -156.7264 558198.2064 -20.1513 -20.1100 PRESSURE: 406640 47.6192 12.326 337.977 18.0124 141.452 -232.993 203.082 -217.177 34.4265 GPRESSURE: 406640 142.883 -4.20852 267.612 26.5723 155.741 -237.999 302.384 -224.323 35.718 PRESSAVG: 406640 18.6937 -33.3541 235.246 -36.2167 -139.24 -142.966 155.712 -156.204 187.032 GPRESSAVG: 406640 19.489 -33.0307 238.968 -39.8103 -140.52 -148.222 151.529 -156.512 187.225 TIMING: 406640 CPU: 1230.99, 0.00292704/step Wall: 1230.99, 0.00292703/step, 0.0759078 hours remaining, 207.074219 MB of memory in use. ENERGY: 406640 715.6409 2047.0596 1992.7877 111.1248 -206068.8323 17798.9081 128.0922 0.0000 34291.1749 -148984.0442 299.4734 -183275.2191 -148881.6742 298.7260 74.4991 111.4474 557338.8565 22.1618 22.0648 PRESSURE: 406680 -62.4092 -43.7358 84.6331 -1.44801 -145.924 -153.976 -109.23 -111.429 -101.884 GPRESSURE: 406680 -62.4428 -109.806 103.912 96.3867 -50.5149 -327.021 -83.5324 -57.8745 -89.5892 PRESSAVG: 406680 -29.4173 20.1868 205.269 39.9889 31.7943 -84.9411 53.252 -34.7614 34.313 GPRESSAVG: 406680 -34.9557 25.7068 207.791 42.4161 35.9974 -89.4668 54.7619 -39.6314 34.9762 TIMING: 406680 CPU: 1231.11, 0.00297568/step Wall: 1231.11, 0.00297568/step, 0.0771362 hours remaining, 207.074219 MB of memory in use. ENERGY: 406680 742.2410 2046.7565 1959.4441 129.5944 -205872.3993 17702.5871 115.5793 0.0000 34094.1686 -149082.0282 297.7529 -183176.1968 -148992.2583 297.9434 -103.4059 -67.5157 557835.0100 12.2300 12.0060 PRESSURE: 406720 -104.384 -7.89513 255.844 88.5331 -62.8754 -110.695 139.627 -67.1352 -167.471 GPRESSURE: 406720 -99.8334 -42.6737 306.632 148.277 -14.9485 -118.686 75.6495 -76.7673 -120.691 PRESSAVG: 406720 1.02585 -19.1704 166.654 64.7015 -6.51131 -62.0544 7.18548 -37.4842 34.8041 GPRESSAVG: 406720 -0.786112 -19.4669 168.829 55.885 -6.22237 -56.2561 3.92871 -35.3056 37.3544 TIMING: 406720 CPU: 1231.23, 0.00300421/step Wall: 1231.23, 0.00300421/step, 0.0778423 hours remaining, 207.074219 MB of memory in use. ENERGY: 406720 760.0192 2058.1344 1993.9385 104.5815 -206027.2243 17748.3835 117.2091 0.0000 34276.1834 -148968.7747 299.3424 -183244.9581 -148884.4016 299.0857 -111.5769 -78.4911 557893.3396 9.7729 10.1153 PRESSURE: 406760 -250.313 -175.609 137.191 -41.2226 -120.739 -83.241 24.7458 77.5905 -173.824 GPRESSURE: 406760 -214.752 -178.704 110.602 -18.1274 -57.4464 -154.244 19.7264 194.997 -170.93 PRESSAVG: 406760 4.55799 -30.6723 55.1428 87.7126 -78.1313 -91.8991 -64.1563 21.1378 93.0905 GPRESSAVG: 406760 12.7494 -32.4857 48.2655 97.6768 -77.1688 -88.4452 -46.9509 21.108 84.2417 TIMING: 406760 CPU: 1231.35, 0.00299861/step Wall: 1231.35, 0.00299861/step, 0.0776641 hours remaining, 207.074219 MB of memory in use. ENERGY: 406760 714.0843 2088.6119 1963.0252 113.8580 -206233.8350 17748.2354 110.4547 0.0000 34452.1199 -149043.4455 300.8789 -183495.5654 -148951.7790 299.9391 -181.6254 -147.7093 557894.4995 6.5057 6.6074 PRESSURE: 406800 -104.478 -24.3864 -29.5713 24.9302 -44.5672 77.1252 -132.32 131.921 -337.685 GPRESSURE: 406800 -60.6541 -24.4904 -46.6241 -9.7238 -38.2694 89.2407 -124.398 129.566 -288.626 PRESSAVG: 406800 -45.158 -156.094 69.616 -68.344 27.9957 -96.5683 -33.9776 20.7375 -208.219 GPRESSAVG: 406800 -47.685 -149.495 75.3523 -78.6158 26.5235 -98.8486 -53.3708 20.9272 -204.59 TIMING: 406800 CPU: 1231.47, 0.0029948/step Wall: 1231.47, 0.0029948/step, 0.0775321 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 406800 721.5327 2096.9409 1982.5572 118.8011 -205921.7338 17624.5858 108.0107 0.0000 34276.8429 -148992.4626 299.3482 -183269.3054 -148897.7822 298.9310 -162.2432 -129.1831 557298.4069 -75.1270 -75.2504 PRESSURE: 406840 -178.57 78.4246 -64.1047 79.0601 -322.693 -20.131 -173.521 -24.5578 -132.416 GPRESSURE: 406840 -134.414 5.2602 -37.2922 112.898 -281.889 52.2858 -161.077 -80.4924 -122.688 PRESSAVG: 406840 68.1546 -39.8044 47.865 -22.5183 6.33239 -13.0116 -51.7853 1.0895 -57.4438 GPRESSAVG: 406840 70.1652 -48.1037 54.4109 -8.81884 3.40775 -18.2223 -50.8833 -2.41776 -56.4882 TIMING: 406840 CPU: 1231.59, 0.00299021/step Wall: 1231.59, 0.00299021/step, 0.07738 hours remaining, 207.074219 MB of memory in use. ENERGY: 406840 729.7826 2116.7602 1990.1033 116.4298 -205884.2804 17640.4014 111.0094 0.0000 34243.5012 -148936.2925 299.0570 -183179.7937 -148836.9839 300.1471 -211.2261 -179.6635 557484.1298 5.6810 5.6949 PRESSURE: 406880 -17.6137 114.034 -1.20416 96.4777 26.5644 209.926 -122.094 153.352 -44.1588 GPRESSURE: 406880 19.0484 67.002 -136.652 110.965 58.3841 309.367 14.7689 96.7874 -18.4531 PRESSAVG: 406880 62.1289 56.8037 -72.5888 39.2821 65.7251 123.887 -183.584 92.214 42.0617 GPRESSAVG: 406880 58.8494 64.0169 -87.9216 35.4659 71.3418 130.415 -173.03 92.007 40.2261 TIMING: 406880 CPU: 1231.7, 0.00295418/step Wall: 1231.7, 0.00295418/step, 0.0764147 hours remaining, 207.074219 MB of memory in use. ENERGY: 406880 769.8024 2058.4882 1995.6101 104.8425 -206215.9003 17861.5553 109.9471 0.0000 34363.9334 -148951.7212 300.1088 -183315.6547 -148851.9348 299.7857 -11.7360 19.6598 557329.5203 56.6386 56.8058 PRESSURE: 406920 107.185 129.678 173.321 104.385 180.264 -42.9148 101.186 -56.6077 -316.752 GPRESSURE: 406920 104.567 124.057 144.174 103.58 244.05 9.90713 85.9305 -98.513 -287.838 PRESSAVG: 406920 4.20069 110.419 85.4543 93.5438 73.9316 32.807 -11.6443 -7.57713 -131.28 GPRESSAVG: 406920 4.01308 108.873 81.8132 87.9026 69.8647 30.7758 -10.3703 -10.0924 -126.384 TIMING: 406920 CPU: 1231.82, 0.0029154/step Wall: 1231.82, 0.0029154/step, 0.0753793 hours remaining, 207.074219 MB of memory in use. ENERGY: 406920 742.9323 2155.8832 1972.5789 123.6651 -206199.6007 17900.7506 108.0559 0.0000 34187.5924 -149008.1424 298.5687 -183195.7348 -148908.0887 299.8132 -9.7678 20.2595 557898.9580 -17.7159 -17.5022 PRESSURE: 406960 -169.449 -60.8195 -175.106 -83.5354 -171.732 -217.671 -194.256 -239.409 -1.31995 GPRESSURE: 406960 -129.888 -78.5634 -144.718 -141.682 -134.128 -217.858 -174.582 -271.276 12.8884 PRESSAVG: 406960 -65.6007 17.7342 -86.9829 -4.31451 -10.6377 -95.7726 -136.761 -103.23 25.9074 GPRESSAVG: 406960 -69.1602 21.9017 -68.5618 -5.42489 -3.13298 -90.7233 -138.572 -94.464 22.5516 TIMING: 406960 CPU: 1231.94, 0.00292743/step Wall: 1231.94, 0.00292742/step, 0.0756577 hours remaining, 207.074219 MB of memory in use. ENERGY: 406960 720.3463 2112.9423 1970.7878 107.3130 -206138.9766 17786.7251 112.5233 0.0000 34374.7149 -148953.6239 300.2029 -183328.3388 -148851.7916 299.0862 -114.1670 -83.7090 558570.3088 -16.7770 -16.5805 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 407000 WRITING COORDINATES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 407000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 407000 -61.738 -44.7624 -92.1836 -51.5886 140.289 -67.8102 -3.33241 -40.7294 273.767 GPRESSURE: 407000 23.0654 -97.5661 -130.37 -40.6578 109.27 -52.9826 -14.5527 32.0312 313.937 PRESSAVG: 407000 -46.9986 43.6295 -154.498 29.2347 -39.0585 -144.546 -116.878 -145.654 120.901 GPRESSAVG: 407000 -42.2103 36.8819 -169.118 31.1455 -44.2648 -143.866 -113.993 -152.992 121.326 TIMING: 407000 CPU: 1232.14, 0.00491344/step Wall: 1232.14, 0.00491344/step, 0.12693 hours remaining, 207.074219 MB of memory in use. ENERGY: 407000 730.3882 2079.4462 1972.3654 111.7922 -206346.8266 18043.1310 118.5645 0.0000 34314.8609 -148976.2782 299.6802 -183291.1391 -148885.6469 299.9427 117.4390 148.7576 558410.4285 11.6146 11.6169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 407000 PRESSURE: 407040 -111.833 -61.9759 -142.751 -44.1221 102.589 24.9948 -31.3815 88.3767 -41.0249 GPRESSURE: 407040 -51.2054 -36.576 -130.916 26.5624 137.707 -46.0775 -15.5371 131.704 -40.3122 PRESSAVG: 407040 21.5882 -60.034 -64.9581 -61.7421 118.909 -15.3409 53.5759 14.9506 37.8982 GPRESSAVG: 407040 25.9137 -59.2122 -60.0154 -54.4921 112.211 -18.8655 56.5951 21.1603 40.4651 TIMING: 407040 CPU: 1232.26, 0.00300367/step Wall: 1232.26, 0.00300367/step, 0.0775613 hours remaining, 207.074219 MB of memory in use. ENERGY: 407040 736.3470 2077.1854 1972.9041 133.1842 -206408.5358 17943.6346 119.2177 0.0000 34381.9947 -149044.0680 300.2665 -183426.0627 -148947.4498 300.2997 -16.7563 15.3964 558490.6350 59.4652 59.5300 PRESSURE: 407080 -113.179 104.344 -263.706 99.0127 -31.0789 -215.152 -149.348 -121.937 -141.37 GPRESSURE: 407080 -75.2184 129.836 -283.94 149.821 49.6936 -143.163 -137.053 -143.951 -156.641 PRESSAVG: 407080 -65.3778 54.4692 -53.3666 61.822 144.725 -81.5469 59.829 11.0758 -13.8179 GPRESSAVG: 407080 -64.3888 54.9937 -57.8784 53.836 146.533 -78.6644 54.7325 15.0215 -15.8337 TIMING: 407080 CPU: 1232.37, 0.00297005/step Wall: 1232.37, 0.00297005/step, 0.0766604 hours remaining, 207.074219 MB of memory in use. ENERGY: 407080 771.4018 2050.7318 1965.0723 114.8721 -206609.4883 17951.4190 115.9435 0.0000 34572.5647 -149067.4832 301.9308 -183640.0479 -148966.1470 299.5794 -95.2094 -60.7219 557870.8170 21.8429 22.1035 PRESSURE: 407120 207.247 -63.3985 32.5602 -64.6426 97.9646 126.315 95.3391 139.363 -279.887 GPRESSURE: 407120 249.368 -74.5334 -48.8148 -93.2733 163.917 109.939 38.2487 122.739 -298.1 PRESSAVG: 407120 41.9186 71.3229 -177.924 68.1999 69.6296 0.0576627 -85.4026 55.5167 -229.292 GPRESSAVG: 407120 37.593 77.3481 -178.17 59.3738 77.6189 1.96554 -85.1322 50.5464 -231.519 TIMING: 407120 CPU: 1232.49, 0.00294061/step Wall: 1232.49, 0.00294061/step, 0.0758678 hours remaining, 207.074219 MB of memory in use. ENERGY: 407120 759.4145 2068.5366 1951.8390 121.5045 -206355.7404 17970.4454 109.1890 0.0000 34347.7336 -149027.0777 299.9673 -183374.8113 -148932.0725 299.4681 8.4414 38.3952 557755.5603 -39.2478 -38.7690 PRESSURE: 407160 44.1688 -113.643 -52.8932 -137.122 103.073 -12.4009 -44.8573 -7.18731 101.41 GPRESSURE: 407160 106.986 -144.068 -48.5451 -130.754 43.8085 -4.63698 -11.2287 1.44563 202.549 PRESSAVG: 407160 109.626 -3.71263 -57.5671 -7.3515 91.1791 48.8744 -13.2082 49.8017 -124.024 GPRESSAVG: 407160 112.572 -11.5952 -62.3853 -2.84012 86.7185 48.8238 -14.8577 50.0384 -123.318 TIMING: 407160 CPU: 1232.61, 0.00298134/step Wall: 1232.61, 0.00298134/step, 0.0768855 hours remaining, 207.074219 MB of memory in use. ENERGY: 407160 736.4699 2107.7755 1945.1376 103.6823 -206324.1578 18028.6323 106.7722 0.0000 34182.8859 -149112.8021 298.5276 -183295.6880 -149018.5560 299.2201 82.8841 117.7814 556924.9533 25.5937 25.3242 PRESSURE: 407200 -255.584 -60.4187 59.3045 -27.2597 101.141 -119.752 47.0854 -118.059 105.437 GPRESSURE: 407200 -169.698 -87.1618 8.37592 -8.60917 96.6495 -143.955 5.20663 -109.033 127.8 PRESSAVG: 407200 -69.1369 -48.0998 -73.9915 -53.3105 -8.61999 -172.117 -86.2085 -173.163 59.3763 GPRESSAVG: 407200 -68.5459 -50.4913 -70.3007 -55.1443 -8.41527 -170.796 -89.4618 -173.55 58.4423 TIMING: 407200 CPU: 1232.73, 0.00298303/step Wall: 1232.73, 0.00298303/step, 0.0768959 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 407200 724.3908 2107.6250 1977.4891 119.2052 -206356.2057 17878.8315 111.0605 0.0000 34317.9724 -149119.6312 299.7074 -183437.6036 -149019.8674 298.7130 -16.3355 18.2507 557486.8435 -6.1269 -6.1729 PRESSURE: 407240 -227.144 10.6645 40.8474 50.5455 -261.995 -243.841 14.9057 -187.075 -128.595 GPRESSURE: 407240 -197.2 18.2848 54.6353 33.6354 -208.791 -226.901 4.72062 -112.909 -100.016 PRESSAVG: 407240 -104.015 -46.4404 -10.9243 -2.49528 -22.5622 -166.669 -58.468 -142.34 7.29045 GPRESSAVG: 407240 -101.484 -45.686 -12.354 2.95154 -21.0884 -176.124 -47.8476 -144.252 3.86613 TIMING: 407240 CPU: 1232.85, 0.00298433/step Wall: 1232.85, 0.00298433/step, 0.0768964 hours remaining, 207.074219 MB of memory in use. ENERGY: 407240 767.7228 2073.2179 1977.4628 119.7926 -206176.6301 17794.9345 122.2470 0.0000 34211.2300 -149110.0225 298.7752 -183321.2526 -149018.9476 299.6629 -205.9112 -168.6691 558857.9074 -39.7622 -39.5687 PRESSURE: 407280 -173.941 -31.1418 70.0623 22.6303 -59.6838 -266.066 46.8882 -164.968 111.384 GPRESSURE: 407280 -168.85 -6.76581 85.6787 29.8202 31.93 -278.33 4.47955 -147.515 130.733 PRESSAVG: 407280 -94.1891 3.50366 -23.4827 44.4143 83.6557 -178.758 -37.8141 -96.7323 22.1219 GPRESSAVG: 407280 -101.728 0.442531 -16.6024 48.6042 88.3024 -176.239 -43.8703 -93.5538 25.5201 TIMING: 407280 CPU: 1232.97, 0.00292202/step Wall: 1232.97, 0.00292202/step, 0.0752584 hours remaining, 207.074219 MB of memory in use. ENERGY: 407280 753.3951 2106.5688 1970.0182 111.3960 -206382.1185 18047.6791 112.2089 0.0000 34090.6337 -149190.2188 297.7220 -183280.8525 -149092.7608 299.4784 -40.7470 -2.0623 557800.1011 3.8628 4.0315 PRESSURE: 407320 29.2771 31.5407 177.408 57.5666 104.83 28.6916 159.061 139.889 -75.7315 GPRESSURE: 407320 65.7514 46.5917 104.697 62.2527 186.087 -115.83 201.751 196.542 -91.5758 PRESSAVG: 407320 83.9084 98.1826 65.6982 131.076 -53.0933 -51.3927 49.5668 51.4698 47.8117 GPRESSAVG: 407320 83.3975 110.123 50.8424 116.136 -51.195 -58.6545 54.3459 45.5106 46.3326 TIMING: 407320 CPU: 1233.08, 0.0029503/step Wall: 1233.08, 0.0029503/step, 0.0759538 hours remaining, 207.074219 MB of memory in use. ENERGY: 407320 724.2406 2142.0870 1994.8724 122.9739 -206582.3322 18085.4972 109.2463 0.0000 34231.7390 -149171.6758 298.9543 -183403.4148 -149082.3863 298.9709 19.4584 53.4209 557368.7736 26.2089 26.1784 PRESSURE: 407360 -164.341 23.2539 -69.277 75.5163 -214.71 77.3204 -156.875 190.122 -120.488 GPRESSURE: 407360 -136.377 82.9306 -100.129 1.37656 -152.52 55.1832 -108.014 212.862 -104.52 PRESSAVG: 407360 -55.4989 -57.1675 27.0137 -16.0714 -91.1096 -26.0255 -16.4134 102.368 10.5722 GPRESSAVG: 407360 -52.3936 -67.5895 42.0233 -7.4012 -96.531 -19.7872 -28.5115 101.415 11.802 TIMING: 407360 CPU: 1233.2, 0.00295089/step Wall: 1233.2, 0.00295088/step, 0.0759361 hours remaining, 207.074219 MB of memory in use. ENERGY: 407360 755.0610 2094.1220 1992.0626 113.6665 -206212.8836 17651.5630 114.6424 0.0000 34333.4446 -149158.3214 299.8425 -183491.7660 -149062.2370 300.0139 -166.5128 -131.1390 557325.2280 -45.3454 -45.7075 PRESSURE: 407400 142.727 99.4913 157.552 120.09 33.0601 102.023 -71.2229 70.5424 56.4423 GPRESSURE: 407400 226.409 91.5627 115.614 38.7355 42.6266 60.6312 -8.01037 96.6107 57.7139 PRESSAVG: 407400 -7.38145 31.0946 154.372 69.6534 -86.212 19.347 -3.64255 50.6396 126.568 GPRESSAVG: 407400 -5.82508 40.4025 160.122 63.1562 -87.5457 20.3168 -6.24306 61.1577 125.714 TIMING: 407400 CPU: 1233.32, 0.00291099/step Wall: 1233.32, 0.00291099/step, 0.0748772 hours remaining, 207.074219 MB of memory in use. ENERGY: 407400 739.5306 2169.8348 1966.8963 110.5096 -206343.1373 17879.3288 114.2884 0.0000 34112.0807 -149250.6681 297.9093 -183362.7489 -149158.1992 298.4922 77.4098 108.9166 556679.6319 10.9914 10.7812 PRESSURE: 407440 44.2229 171.429 99.1972 192.559 4.71421 161.316 -99.3545 69.7289 -88.7954 GPRESSURE: 407440 52.0898 197.491 143.926 153.021 47.9341 124.415 -179.831 3.89789 -36.2455 PRESSAVG: 407440 173.878 38.6249 22.2466 55.0566 -98.4199 107.21 -210.522 30.1496 -91.3025 GPRESSAVG: 407440 170.811 35.3996 18.4923 55.2884 -94.9959 101.875 -204.909 23.8186 -91.2834 TIMING: 407440 CPU: 1233.44, 0.00293404/step Wall: 1233.44, 0.00293403/step, 0.0754373 hours remaining, 207.074219 MB of memory in use. ENERGY: 407440 759.3543 2083.5454 1982.5244 117.7586 -206545.9959 17959.8482 118.8887 0.0000 34316.6506 -149207.4257 299.6958 -183524.0763 -149111.2503 299.1450 -13.2861 21.2595 556515.7440 -5.2813 -5.1562 PRESSURE: 407480 385.099 230.995 130.737 273.965 1.49745 -4.49101 60.1577 -34.051 158.436 GPRESSURE: 407480 350.544 188.431 88.7921 185.966 90.1268 123.001 38.9453 -85.031 194.649 PRESSAVG: 407480 5.64519 72.4607 101.688 95.3361 -41.7732 56.9415 -17.0842 12.3687 124.624 GPRESSAVG: 407480 3.89797 62.3794 91.2787 100.562 -37.1017 57.5146 -10.6158 19.5404 122.243 TIMING: 407480 CPU: 1233.55, 0.00291223/step Wall: 1233.55, 0.00291224/step, 0.0748445 hours remaining, 207.074219 MB of memory in use. ENERGY: 407480 748.9974 2115.7744 1993.2290 123.5087 -206934.5128 18348.3450 118.1490 0.0000 34358.4233 -149128.0862 300.0607 -183486.5095 -149032.0148 300.1185 181.6773 211.7734 555707.2953 29.4985 29.6796 PRESSURE: 407520 -247.32 -68.887 -96.2698 21.6743 64.0877 13.9592 -34.4647 18.8759 -137.682 GPRESSURE: 407520 -251.609 -73.3374 58.5797 -54.1364 94.7499 78.9053 -136.295 -98.999 -60.4154 PRESSAVG: 407520 19.8419 -18.9351 -45.9589 52.7653 152.109 39.4616 -55.4656 16.553 -194.624 GPRESSAVG: 407520 23.466 -25.0788 -48.6024 47.2376 148.119 53.2062 -54.9759 8.35908 -193.138 TIMING: 407520 CPU: 1233.67, 0.00295327/step Wall: 1233.67, 0.00295327/step, 0.0758662 hours remaining, 207.074219 MB of memory in use. ENERGY: 407520 752.6219 2105.1667 1975.4390 117.0396 -206366.2093 17913.3951 123.1715 0.0000 34350.9983 -149028.3772 299.9958 -183379.3755 -148934.4897 299.8881 -106.9712 -72.4247 556658.3726 -7.5577 -7.1842 PRESSURE: 407560 -79.0188 -15.1885 143.338 41.2743 291.177 128.693 253.158 139.432 29.8217 GPRESSURE: 407560 -17.6262 -70.442 41.1574 188.84 391.636 111.248 253.113 93.0049 -37.267 PRESSAVG: 407560 -19.8856 -1.61887 -114.192 74.1337 109.845 15.1783 -5.40717 25.0531 -29.4026 GPRESSAVG: 407560 -19.9024 13.1894 -107.474 74.3217 107.205 -2.53602 -9.21372 22.7557 -25.699 TIMING: 407560 CPU: 1233.79, 0.0029649/step Wall: 1233.79, 0.0029649/step, 0.0761319 hours remaining, 207.074219 MB of memory in use. ENERGY: 407560 719.2327 2110.9961 1996.7410 111.6514 -206492.0565 17997.5828 118.6171 0.0000 34347.7906 -149089.4448 299.9678 -183437.2354 -148995.8410 299.5669 80.6598 112.2475 555487.2823 20.1857 20.5346 PRESSURE: 407600 -64.5189 115.306 -129.264 135.019 -262.756 -157.564 -32.7946 -84.0066 -240.678 GPRESSURE: 407600 -70.08 111.973 -22.9275 129.877 -182.626 -116.034 -16.333 -110.317 -227.474 PRESSAVG: 407600 47.2404 61.5313 0.892845 107.665 55.5147 -2.88756 101.21 27.3924 -186.557 GPRESSAVG: 407600 52.6434 55.0912 -1.64094 119.034 53.9154 -1.787 102.302 29.1776 -191.377 TIMING: 407600 CPU: 1233.91, 0.00291584/step Wall: 1233.91, 0.00291584/step, 0.0748399 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 407600 730.4059 2072.2304 1971.7584 114.6361 -205895.5443 17609.3030 116.7043 0.0000 34156.6503 -149123.8559 298.2985 -183280.5062 -149024.1860 299.6412 -189.3176 -160.0601 556880.9670 -27.9339 -28.2727 PRESSURE: 407640 -165.947 170.603 -52.2991 131.185 -232.728 -147.303 -16.8515 -56.2577 -215.909 GPRESSURE: 407640 -170.542 161.826 -99.5146 230.184 -165.148 -274.454 33.4412 12.939 -190.24 PRESSAVG: 407640 -31.8956 56.0759 -61.0455 41.1026 -32.1995 -158.613 19.4725 -64.2224 -59.7435 GPRESSAVG: 407640 -37.9544 61.1721 -64.7599 34.2384 -30.5769 -156.496 3.85636 -62.8274 -54.7715 TIMING: 407640 CPU: 1234.02, 0.00293773/step Wall: 1234.02, 0.00293773/step, 0.0753691 hours remaining, 207.074219 MB of memory in use. ENERGY: 407640 721.8556 2129.8513 1979.2562 111.5338 -206177.9849 17634.4132 113.1328 0.0000 34403.1647 -149084.7773 300.4514 -183487.9420 -148984.2318 299.7604 -204.8611 -175.3100 557229.1708 -41.2795 -41.1009 PRESSURE: 407680 293.628 175.725 77.1716 144.881 -143.574 -87.5138 16.5877 -84.8929 301.98 GPRESSURE: 407680 312.035 200.203 -13.2335 99.9313 -120.135 -169.272 -9.76003 43.3903 350.04 PRESSAVG: 407680 58.6228 74.7719 -15.816 38.7116 -72.6829 -93.8856 -34.0717 -50.6543 -65.5061 GPRESSAVG: 407680 60.2814 73.2046 -13.6828 42.8348 -70.0629 -94.7357 -11.9837 -42.3719 -69.5341 TIMING: 407680 CPU: 1234.14, 0.00292982/step Wall: 1234.14, 0.00292982/step, 0.0751337 hours remaining, 207.074219 MB of memory in use. ENERGY: 407680 707.3968 2136.7710 1948.5763 103.1116 -206470.0390 18047.9101 108.8428 0.0000 34320.6329 -149096.7976 299.7306 -183417.4305 -149000.5940 298.4755 150.6780 180.6466 556615.9758 -26.5221 -26.4386 PRESSURE: 407720 66.7081 -63.7516 132.147 -92.567 -290.493 -112.666 -66.8606 -61.5198 160.219 GPRESSURE: 407720 93.0132 -24.5348 89.088 -139.325 -265.545 -115.556 -50.625 -73.6783 217.626 PRESSAVG: 407720 161.181 32.6147 133.328 2.6628 -246.995 -3.0867 15.1946 25.4553 161.65 GPRESSAVG: 407720 159.292 39.5996 129.275 -3.61834 -246.769 0.992322 7.51287 15.2312 162.165 TIMING: 407720 CPU: 1234.26, 0.00291118/step Wall: 1234.26, 0.00291118/step, 0.0746233 hours remaining, 207.074219 MB of memory in use. ENERGY: 407720 773.5241 2097.1758 1970.7197 109.0354 -206205.7484 17880.0580 117.0822 0.0000 34154.1837 -149103.9695 298.2770 -183258.1532 -149010.1303 299.2497 -21.1887 15.0315 556644.9007 25.2789 24.8962 PRESSURE: 407760 66.3818 31.7792 250.15 68.3185 106.309 35.4098 16.8138 7.2088 82.7415 GPRESSURE: 407760 102.874 12.7034 233.487 27.8494 87.6084 68.4469 -96.6533 -10.0074 160.252 PRESSAVG: 407760 93.6995 -32.9477 175.621 -38.4995 -173.466 87.6738 -56.4035 109.4 -28.176 GPRESSAVG: 407760 95.075 -50.8238 178.559 -36.3731 -172.57 90.0631 -53.9272 107.605 -30.141 TIMING: 407760 CPU: 1234.38, 0.00294626/step Wall: 1234.38, 0.00294626/step, 0.0754897 hours remaining, 207.074219 MB of memory in use. ENERGY: 407760 724.4645 2082.6256 1979.6836 112.6285 -206414.3125 17897.8554 104.4989 0.0000 34382.3113 -149130.2447 300.2693 -183512.5560 -149039.3743 299.7605 85.1441 116.9112 555542.9604 -35.9809 -35.8788 PRESSURE: 407800 24.4455 -4.55706 329.731 62.8965 86.8139 24.1732 186.726 22.2902 98.2096 GPRESSURE: 407800 33.2342 9.98923 323.977 10.2159 142.451 34.293 196.06 34.0912 148.064 PRESSAVG: 407800 -41.7564 -58.253 217.238 2.28828 -10.2671 115.309 27.5811 92.2147 -5.93153 GPRESSAVG: 407800 -44.6504 -53.8422 226.55 -0.883173 -9.48876 114.99 16.4162 94.1674 -3.40284 TIMING: 407800 CPU: 1234.49, 0.00294901/step Wall: 1234.49, 0.00294902/step, 0.0755276 hours remaining, 207.074219 MB of memory in use. ENERGY: 407800 747.0879 2118.7393 1980.7112 118.7783 -206277.4355 17771.6404 107.4844 0.0000 34270.3839 -149162.6101 299.2918 -183432.9940 -149069.0127 299.1374 69.8230 107.9164 555328.3268 -19.3184 -19.1807 PRESSURE: 407840 -50.7899 -60.8204 155.021 -33.8681 -109.698 233.509 74.7821 219.173 -91.1395 GPRESSURE: 407840 -2.45746 -89.6492 213.161 -51.0824 -132.331 145.889 4.81999 226.831 -6.7239 PRESSAVG: 407840 -47.205 -32.1121 149.739 18.177 4.45768 106.022 34.3886 100.579 42.6371 GPRESSAVG: 407840 -41.4251 -37.0565 141.266 25.2798 -4.58503 107.21 44.8669 97.4694 46.0119 TIMING: 407840 CPU: 1234.61, 0.00293025/step Wall: 1234.61, 0.00293024/step, 0.0750143 hours remaining, 207.074219 MB of memory in use. ENERGY: 407840 772.6021 2077.8163 1959.8093 115.6868 -206148.1654 17659.4714 110.5929 0.0000 34337.7389 -149114.4477 299.8800 -183452.1866 -149025.2132 297.9096 -83.8757 -47.1706 555294.6933 -0.0367 0.0006 PRESSURE: 407880 -297.403 4.15202 -70.3822 -28.8946 114.891 76.9751 -67.7148 39.2855 -57.4376 GPRESSURE: 407880 -198.966 31.1974 -109.127 16.9002 99.2324 35.9408 0.0375519 25.2597 -52.5188 PRESSAVG: 407880 -120.213 -6.15455 10.7841 -8.08107 189.134 107.5 -25.7082 69.8563 -29.6133 GPRESSAVG: 407880 -122.417 4.16884 21.5498 -11.1494 195.867 99.3417 -38.3267 71.2176 -31.478 TIMING: 407880 CPU: 1234.73, 0.00295082/step Wall: 1234.73, 0.00295083/step, 0.0755083 hours remaining, 207.074219 MB of memory in use. ENERGY: 407880 737.6944 2106.2351 1960.9431 115.0581 -205997.7972 17583.6785 118.5382 0.0000 34217.2177 -149158.4322 298.8275 -183375.6499 -149054.5931 299.9088 -79.9834 -50.7509 555325.9388 13.1027 13.9908 PRESSURE: 407920 -15.6774 100.948 -151.093 93.8538 -1.05055 52.2655 -161.641 7.6287 -383.966 GPRESSURE: 407920 -11.1794 124.622 -149.84 48.3445 1.65174 39.8537 -126.708 0.0015822 -291.285 PRESSAVG: 407920 -64.5886 146.677 -64.4884 125.144 26.4231 3.1998 -58.2742 -30.9753 -60.8892 GPRESSAVG: 407920 -67.3912 143.037 -70.5284 129.974 33.6545 13.3771 -53.6327 -27.7142 -64.9451 TIMING: 407920 CPU: 1234.85, 0.00294056/step Wall: 1234.85, 0.00294056/step, 0.0752129 hours remaining, 207.074219 MB of memory in use. ENERGY: 407920 770.7539 2117.6944 1949.1742 112.7686 -205937.6478 17456.7593 114.1835 0.0000 34253.7702 -149162.5437 299.1467 -183416.3139 -149060.4913 298.2718 -133.5647 -100.2709 555400.8551 -33.0182 -32.8939 PRESSURE: 407960 272.548 -66.2422 -190.732 -76.0485 346.843 38.262 -129.257 -31.6608 119.374 GPRESSURE: 407960 308.941 -85.5633 -204.341 3.12484 377.307 11.176 -90.7315 -60.3159 145.724 PRESSAVG: 407960 46.6487 9.55926 -117.577 -11.5194 181.983 -12.4013 -98.7752 -72.5219 -132.857 GPRESSAVG: 407960 50.3702 21.3402 -118.262 -25.76 172.202 -9.37872 -96.1506 -71.9166 -125.861 TIMING: 407960 CPU: 1234.96, 0.00295523/step Wall: 1234.96, 0.00295523/step, 0.0755553 hours remaining, 207.074219 MB of memory in use. ENERGY: 407960 735.8897 2104.6419 1970.2404 116.3935 -206582.2269 18019.5421 117.0585 0.0000 34324.1464 -149194.3144 299.7613 -183518.4608 -149095.3047 299.3972 246.2552 277.3239 553287.6543 31.9250 32.2371 PRESSURE: 408000 173.251 -9.60548 -0.257526 8.17474 333.659 40.8764 93.4706 -72.8232 -163.999 GPRESSURE: 408000 220.849 -63.0059 54.6236 -70.1209 344.747 -26.7387 17.1237 -79.9372 -120.903 PRESSAVG: 408000 -14.6127 -37.2996 -86.6977 -32.225 213.796 71.0021 -2.47436 -29.0089 -112.128 GPRESSAVG: 408000 -13.8985 -47.6074 -86.4593 -23.1803 218.614 66.931 -7.26213 -27.0698 -116.225 TIMING: 408000 CPU: 1235.08, 0.00296525/step Wall: 1235.08, 0.00296525/step, 0.0757785 hours remaining, 207.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 408000 734.9666 2090.5866 1954.5338 118.7848 -206306.6251 17939.9527 114.7608 0.0000 34196.1786 -149156.8613 298.6437 -183353.0400 -149062.4570 298.9615 114.3038 148.2308 554299.9418 29.0185 29.4970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 408000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 408000 WRITING COORDINATES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 408000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 408040 -115.356 -174.795 -83.2529 -100.561 -107.064 55.7659 -2.05528 -25.7422 -393.353 GPRESSURE: 408040 -50.9794 -148.367 -20.094 -157.881 -44.0154 99.5891 -1.58495 -124.688 -422.997 PRESSAVG: 408040 91.5721 -106.141 -34.4086 -63.6335 214.454 -20.5159 56.4104 -117.966 -295.817 GPRESSAVG: 408040 90.334 -100.77 -38.1669 -66.8842 209.971 -23.1633 63.9084 -118.226 -291.457 TIMING: 408040 CPU: 1235.22, 0.00343261/step Wall: 1235.22, 0.00343261/step, 0.087684 hours remaining, 207.074219 MB of memory in use. ENERGY: 408040 738.4659 2091.2858 1964.9806 111.4982 -205829.8950 17528.1548 116.3646 0.0000 34194.9690 -149084.1760 298.6332 -183279.1450 -148979.3648 298.8535 -205.2577 -172.6639 555040.8832 3.4032 2.9494 PRESSURE: 408080 170.381 -67.2665 -15.3589 1.11202 -28.3291 3.95982 -6.68913 -1.30274 285.054 GPRESSURE: 408080 193.296 -81.1299 -28.0749 -43.1937 41.055 30.2803 91.1092 -9.96159 298.295 PRESSAVG: 408080 -43.6281 -108.046 -52.2 -24.0964 6.71888 -6.40447 -17.7212 -54.1713 0.612361 GPRESSAVG: 408080 -40.6847 -109.499 -49.5732 -22.0065 9.79589 2.38508 -23.7376 -57.5944 -3.6619 TIMING: 408080 CPU: 1235.34, 0.0029153/step Wall: 1235.34, 0.0029153/step, 0.0744374 hours remaining, 207.074219 MB of memory in use. ENERGY: 408080 746.1674 2056.8588 1956.8909 121.8927 -206417.5152 17961.8608 109.9506 0.0000 34286.1620 -149177.7319 299.4296 -183463.8939 -149078.5090 299.1513 142.3685 177.5487 553429.4432 -12.0990 -11.5169 PRESSURE: 408120 -53.9979 -96.0581 34.1554 -76.6226 -156.121 33.8375 -46.2541 147.965 -113.065 GPRESSURE: 408120 -3.69634 -90.7365 88.9564 -77.703 -161.733 44.8651 -141.462 107.409 -57.9657 PRESSAVG: 408120 100.646 -132.192 24.3935 -95.7548 -66.1932 -99.4168 -6.29791 -27.6196 63.5994 GPRESSAVG: 408120 103.633 -137.413 24.535 -91.644 -70.2207 -104.289 -12.8491 -28.0784 64.4595 TIMING: 408120 CPU: 1235.45, 0.0029336/step Wall: 1235.45, 0.0029336/step, 0.0748721 hours remaining, 207.074219 MB of memory in use. ENERGY: 408120 736.5047 2101.1300 1970.1446 105.6317 -205858.4715 17662.3123 116.5646 0.0000 34020.6932 -149145.4902 297.1112 -183166.1834 -149059.4929 298.3355 -107.7282 -74.4650 554966.3373 32.6840 32.6239 PRESSURE: 408160 -190.746 -96.9226 200.221 -99.6483 -159.186 -146.206 98.4502 -76.0094 -118.296 GPRESSURE: 408160 -201.837 -94.5432 199.941 -65.4125 -132.6 -131.085 131.522 -53.7231 -40.297 PRESSAVG: 408160 28.4639 -6.3247 76.4838 0.0951891 -161.186 -119.897 -21.2482 -28.3546 -5.3948 GPRESSAVG: 408160 30.6402 -1.94899 81.9155 -2.29747 -159.668 -118.065 -23.9994 -33.7152 -9.82641 TIMING: 408160 CPU: 1235.57, 0.00294235/step Wall: 1235.57, 0.00294235/step, 0.0750627 hours remaining, 207.074219 MB of memory in use. ENERGY: 408160 746.9373 2087.5370 1961.2026 104.4824 -205648.1437 17442.1746 114.5903 0.0000 34223.4670 -148967.7526 298.8820 -183191.2196 -148869.8686 298.6712 -156.0762 -124.9113 555938.9202 -46.0390 -46.2849 PRESSURE: 408200 -19.8497 -56.426 17.7547 -70.7269 -44.4346 -47.7175 -32.9867 70.1432 -216.26 GPRESSURE: 408200 19.1343 -66.8618 43.2058 -101.115 -47.8665 -2.66438 -10.397 40.797 -156.86 PRESSAVG: 408200 -56.108 -85.5315 80.0936 -90.4807 -54.4271 -80.7381 -13.2287 5.35882 62.4976 GPRESSAVG: 408200 -61.339 -83.0221 72.1395 -97.5815 -52.4121 -87.2629 1.58876 10.5115 65.3896 TIMING: 408200 CPU: 1235.69, 0.00297142/step Wall: 1235.69, 0.00297142/step, 0.0757713 hours remaining, 207.074219 MB of memory in use. ENERGY: 408200 745.5077 2130.5295 1971.9057 110.4837 -205628.1794 17446.8707 110.6364 0.0000 34229.3697 -148882.8761 298.9336 -183112.2458 -148787.4593 298.8359 -93.5148 -61.8640 555709.2388 -16.0125 -16.1205 PRESSURE: 408240 -12.5102 -7.725 -106.565 0.154129 63.2026 -308.08 -83.9504 -141.935 69.5967 GPRESSURE: 408240 15.4474 -5.79534 -61.4456 -122.433 88.322 -314.315 -59.6974 -83.2152 117.601 PRESSAVG: 408240 -117.438 17.6707 7.73002 29.9122 48.0392 -205.617 5.18391 -51.5548 -7.94957 GPRESSAVG: 408240 -124.248 17.7649 1.38315 37.2246 44.9964 -192.948 10.0126 -53.702 1.47493 TIMING: 408240 CPU: 1235.81, 0.00293926/step Wall: 1235.81, 0.00293926/step, 0.0749184 hours remaining, 207.074219 MB of memory in use. ENERGY: 408240 712.2994 2087.6246 1967.1473 106.9680 -205824.9449 17547.7829 113.2026 0.0000 34386.6720 -148903.2481 300.3074 -183289.9201 -148807.0927 299.7551 40.0963 73.7900 555689.4763 -25.7828 -25.9255 PRESSURE: 408280 -365.032 113.79 -25.3256 81.2752 157.491 17.9606 36.5378 92.9465 68.0311 GPRESSURE: 408280 -311.758 61.7187 -65.3708 92.2358 118.51 17.9322 36.6747 86.3487 158.176 PRESSAVG: 408280 -60.3995 26.3233 -93.9778 6.45719 -19.1578 -169.093 -40.4935 -45.1362 6.9185 GPRESSAVG: 408280 -52.2825 16.3917 -83.5235 5.56379 -22.1826 -171.63 -49.3109 -42.8954 1.8302 TIMING: 408280 CPU: 1235.93, 0.00295278/step Wall: 1235.93, 0.00295278/step, 0.0752302 hours remaining, 207.074219 MB of memory in use. ENERGY: 408280 711.1090 2114.7019 1967.8658 111.8615 -205891.3059 17608.9189 112.9270 0.0000 34350.3012 -148913.6204 299.9897 -183263.9217 -148819.8428 299.3101 -46.5033 -11.6908 556360.9175 -24.2129 -24.2116 LDB: ============= START OF LOAD BALANCING ============== 1239.34 LDB: ============== END OF LOAD BALANCING =============== 1239.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1239.34 PRESSURE: 408320 269.925 102.113 12.1192 100.539 39.6247 43.3595 102.818 -86.6974 38.0118 GPRESSURE: 408320 242.608 137.253 -67.1075 128.304 117.854 -88.518 146.68 -24.1085 92.0882 PRESSAVG: 408320 56.6401 125.237 -109.1 114.939 23.1091 -45.6578 -39.6266 -73.0846 26.8372 GPRESSAVG: 408320 48.8432 139.568 -108.494 114.637 34.6289 -51.2019 -41.5824 -73.2345 23.4912 TIMING: 408320 CPU: 1236.04, 0.00296262/step Wall: 1236.04, 0.00296262/step, 0.0754482 hours remaining, 205.859375 MB of memory in use. ENERGY: 408320 721.2269 2101.8280 1968.6726 113.3374 -206062.7319 17787.2703 108.1125 0.0000 34255.7592 -149006.5251 299.1641 -183262.2842 -148913.9203 300.0737 115.8537 150.8502 556612.3344 35.5288 35.6544 PRESSURE: 408360 -123.529 -55.8271 -291.347 -7.44883 -70.4329 157.137 -240.793 -19.6136 143.206 GPRESSURE: 408360 -97.2728 -59.9549 -207.227 -87.8249 -55.7219 114.798 -259.36 17.0395 195.154 PRESSAVG: 408360 90.2605 6.62822 -74.5267 23.3924 -12.2933 28.4267 -10.3849 -135.494 72.1597 GPRESSAVG: 408360 91.5358 4.98182 -72.2095 17.6016 -11.9998 32.9194 -1.25307 -137.753 70.0657 TIMING: 408360 CPU: 1236.16, 0.00289345/step Wall: 1236.16, 0.00289345/step, 0.0736544 hours remaining, 205.859375 MB of memory in use. ENERGY: 408360 719.0465 2065.9527 1972.8588 107.6123 -206416.4502 17939.1036 113.2318 0.0000 34420.9865 -149077.6580 300.6070 -183498.6445 -148979.1374 299.7483 -16.9188 14.0530 556677.0560 50.0423 49.8672 LDB: ============= START OF LOAD BALANCING ============== 1239.63 LDB: Largest compute 4820 load 0.029220 is 24.8% of average load 0.117928 LDB: Average compute 0.001717 is 1.5% of average load 0.117928 LDB: TIME 1239.63 LOAD: AVG 0.117928 MAX 0.161411 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 1239.63 LOAD: AVG 0.117928 MAX 0.161411 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: TIME 1239.63 LOAD: AVG 0.117928 MAX 0.161411 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.859 MB LDB: ============== END OF LOAD BALANCING =============== 1239.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1239.64 PRESSURE: 408400 15.937 -193.164 -137.335 -174.404 135.603 84.1921 -67.7426 -106.729 -168.514 GPRESSURE: 408400 39.5542 -153.987 -167.597 -210.821 186.786 104.566 -74.0504 -94.7569 -150.642 PRESSAVG: 408400 -27.0633 -88.363 -54.1868 -51.3181 33.4225 126.514 4.92582 -63.6008 -69.5239 GPRESSAVG: 408400 -27.5709 -93.1455 -59.2253 -49.3166 28.6386 110.517 -3.13653 -49.1347 -63.9045 TIMING: 408400 CPU: 1236.29, 0.003158/step Wall: 1236.29, 0.003158/step, 0.0803536 hours remaining, 207.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 408400 734.5482 2098.5588 1983.4542 119.6964 -206182.7367 17844.5291 112.0816 0.0000 34289.2664 -149000.6021 299.4567 -183289.8685 -148905.4535 299.1085 -5.6578 25.2329 557340.4381 -21.0549 -20.9456 PRESSURE: 408440 -177.503 -108.74 -216.494 -95.9454 78.1235 32.8823 -165.614 -102.101 -106.809 GPRESSURE: 408440 -124.222 -91.4361 -231.557 -219.216 129.862 -41.148 -85.9186 -132.57 -123.459 PRESSAVG: 408440 -98.3117 -76.6804 -119.773 -60.8098 159.602 77.8414 -56.9052 -82.117 -49.7301 GPRESSAVG: 408440 -97.8284 -82.5627 -116.136 -60.6884 160.05 90.4044 -53.0474 -94.5948 -50.9414 TIMING: 408440 CPU: 1236.4, 0.00289851/step Wall: 1236.4, 0.00289851/step, 0.0737188 hours remaining, 207.656250 MB of memory in use. ENERGY: 408440 751.2908 2110.2699 1976.3695 114.4101 -206061.8206 17589.2306 114.4840 0.0000 34527.3659 -148878.3997 301.5361 -183405.7656 -148780.4221 300.1199 -68.7293 -39.2727 557007.1131 3.8533 3.7600 PRESSURE: 408480 -139.206 -171.679 85.8496 -69.9531 34.9971 98.6561 85.1968 20.6465 -60.0001 GPRESSURE: 408480 -66.3267 -265.816 38.8921 -1.51562 57.413 77.2538 57.1347 5.75656 -56.1209 PRESSAVG: 408480 -7.21359 -115.116 -154.65 -57.5464 68.3413 51.8185 -131.517 -54.7489 -61.0484 GPRESSAVG: 408480 -6.37759 -107.323 -162.046 -52.2647 71.3934 49.1834 -125.73 -52.974 -65.435 TIMING: 408480 CPU: 1236.52, 0.00292894/step Wall: 1236.52, 0.00292895/step, 0.0744603 hours remaining, 207.656250 MB of memory in use. ENERGY: 408480 691.0068 2098.7050 1971.3237 116.6667 -205793.4229 17476.9885 115.2022 0.0000 34425.7393 -148897.7907 300.6485 -183323.5300 -148802.6748 299.9551 -54.7362 -21.6782 555993.1550 0.0264 -0.1397 PRESSURE: 408520 127.829 -37.0634 95.1153 1.96977 -35.8149 107.041 112.136 44.7683 266.282 GPRESSURE: 408520 177.615 21.3651 134.951 -8.49847 21.1962 200.172 141.577 86.3517 247.942 PRESSAVG: 408520 6.41432 -52.2023 45.3212 23.355 -50.4099 98.3172 43.4001 24.8499 -32.6351 GPRESSAVG: 408520 10.0251 -55.5202 45.1122 27.1112 -53.5189 96.2215 36.782 33.7715 -30.947 TIMING: 408520 CPU: 1236.64, 0.00294258/step Wall: 1236.64, 0.00294258/step, 0.0747741 hours remaining, 207.656250 MB of memory in use. ENERGY: 408520 705.1578 2124.4290 2001.7628 110.8904 -206496.5173 18099.6315 111.1234 0.0000 34410.9837 -148932.5388 300.5197 -183343.5225 -148833.0572 299.4277 119.4321 148.9178 555077.2465 -25.5436 -24.8136 PRESSURE: 408560 59.3516 17.6516 -7.00626 -38.2521 -21.2786 6.63423 107.601 -122.726 204.728 GPRESSURE: 408560 148.706 -5.89043 -56.808 -92.316 -6.33651 -12.5831 191.497 -165.329 197.184 PRESSAVG: 408560 -32.5437 -31.5667 -7.04107 -38.0934 -30.4921 79.7135 59.2809 -6.73378 212.438 GPRESSAVG: 408560 -30.7843 -34.5356 -6.76226 -40.6949 -32.4071 92.5421 64.4196 -21.7898 212.728 TIMING: 408560 CPU: 1236.75, 0.00289349/step Wall: 1236.75, 0.00289348/step, 0.0734945 hours remaining, 207.656250 MB of memory in use. ENERGY: 408560 717.3457 2131.4380 1975.6280 111.5085 -206067.2775 17875.3499 116.0838 0.0000 34239.4724 -148900.4511 299.0218 -183139.9235 -148804.4544 300.1192 80.9338 113.1845 555351.5830 49.8008 49.8454 PRESSURE: 408600 -276.141 48.4807 -124.005 -74.7055 -264.333 27.2537 -49.3983 -96.5348 26.4323 GPRESSURE: 408600 -256.801 -30.3147 -104.8 -81.5292 -207.998 58.5131 -115.959 -89.8504 43.0021 PRESSAVG: 408600 59.4674 104.36 -85.5562 13.2256 -47.1029 131.339 16.1794 -3.89699 75.9294 GPRESSAVG: 408600 60.6082 106.59 -81.1298 9.84682 -49.9062 122.707 5.19398 -6.89963 77.0184 TIMING: 408600 CPU: 1236.87, 0.00290866/step Wall: 1236.87, 0.00290866/step, 0.0738477 hours remaining, 207.656250 MB of memory in use. ENERGY: 408600 745.1735 2120.6654 1960.5849 119.4706 -205923.5608 17541.5550 123.7467 0.0000 34382.2685 -148930.0962 300.2689 -183312.3647 -148835.1267 300.1221 -171.3472 -140.5990 554995.3288 29.4313 29.2402 PRESSURE: 408640 -24.6109 167.46 -69.4014 16.969 5.9273 199.798 15.3804 170.538 -0.929821 GPRESSURE: 408640 15.0922 122.18 -120.595 -71.597 8.95237 107.632 -19.818 206.387 62.3755 PRESSAVG: 408640 2.58103 110.013 -143.641 -21.7827 -142.046 205.961 -59.4638 124.233 -40.9784 GPRESSAVG: 408640 5.67526 118.494 -142.759 -24.0652 -142.512 204.281 -63.8253 125.922 -43.0673 TIMING: 408640 CPU: 1236.99, 0.00293147/step Wall: 1236.99, 0.00293146/step, 0.074394 hours remaining, 207.656250 MB of memory in use. ENERGY: 408640 704.7442 2077.7045 2003.8479 112.6699 -205799.4609 17692.6892 114.4927 0.0000 34111.3481 -148981.9646 297.9029 -183093.3126 -148879.5739 299.6242 -6.5378 28.8067 554876.4092 -60.1478 -59.9681 PRESSURE: 408680 -108.446 -35.6616 51.7283 -174.767 -108.812 38.934 64.8538 87.5049 492.338 GPRESSURE: 408680 -54.953 -96.202 73.8115 -33.4926 -40.2592 53.4397 60.7349 82.251 464.862 PRESSAVG: 408680 44.9677 160.919 -75.3542 7.33205 -150.878 33.7496 -28.186 51.7348 160.022 GPRESSAVG: 408680 41.835 159.716 -76.3414 2.13422 -150.62 34.7614 -19.1404 59.9176 163.718 TIMING: 408680 CPU: 1237.1, 0.00289124/step Wall: 1237.1, 0.00289124/step, 0.073341 hours remaining, 207.656250 MB of memory in use. ENERGY: 408680 762.2274 2093.0504 1987.0583 116.5425 -206202.1430 17785.5821 125.7154 0.0000 34384.9438 -148947.0231 300.2923 -183331.9669 -148856.4735 299.4696 91.6935 123.2164 555044.7087 18.0374 18.3108 PRESSURE: 408720 -96.9861 -49.5772 104.292 -122.337 -15.7893 -48.9732 111.3 10.4436 148.711 GPRESSURE: 408720 -97.5676 -39.8345 175.866 -123.132 21.3384 -52.1336 58.971 -71.3541 230.066 PRESSAVG: 408720 -71.5869 -43.1123 130.082 -143.406 -56.7779 -50.7897 129.434 -5.78465 187.194 GPRESSAVG: 408720 -77.4971 -48.5897 147.114 -122.419 -48.9833 -50.4051 115.545 -3.22191 185.874 TIMING: 408720 CPU: 1237.22, 0.00297367/step Wall: 1237.22, 0.00297367/step, 0.0753991 hours remaining, 207.656250 MB of memory in use. ENERGY: 408720 724.9345 2099.9194 1974.2067 111.0269 -205989.5881 17658.2458 119.3434 0.0000 34295.9479 -149005.9636 299.5150 -183301.9115 -148908.3795 299.2017 11.9785 51.2789 555784.2155 19.6096 19.7978 PRESSURE: 408760 -82.1524 -172.304 22.598 -160.241 65.5677 20.1434 77.7043 138.671 169.908 GPRESSURE: 408760 -62.2022 -191.814 -16.4593 -73.4616 144.527 19.6057 96.3482 152.706 161.296 PRESSAVG: 408760 -87.6437 52.7607 -20.9793 18.8762 7.35739 -86.6886 19.1518 15.6885 165.005 GPRESSAVG: 408760 -88.7599 51.0921 -39.4494 12.7597 9.63038 -73.4992 29.3284 -3.24595 164.047 TIMING: 408760 CPU: 1237.34, 0.00296235/step Wall: 1237.34, 0.00296235/step, 0.0750792 hours remaining, 207.656250 MB of memory in use. ENERGY: 408760 703.8850 2148.1772 1969.0617 118.4293 -206339.2300 17933.9331 108.3365 0.0000 34435.6416 -148921.7656 300.7350 -183357.4073 -148817.1703 300.8040 51.1077 81.2071 556225.6065 28.2395 28.3057 PRESSURE: 408800 -176.692 53.9206 -89.3613 96.7264 -228.084 -64.6029 -35.2769 36.8865 -518.569 GPRESSURE: 408800 -143.519 49.6467 -98.2665 89.4562 -193.464 -42.9479 -65.2244 -17.6891 -478.238 PRESSAVG: 408800 -133.623 -102.13 -14.9179 -73.0654 6.61706 -81.2509 60.3951 30.4839 -22.7663 GPRESSAVG: 408800 -133.516 -94.8523 -13.0858 -75.2015 6.67323 -83.0344 58.7615 42.4511 -23.5862 TIMING: 408800 CPU: 1237.46, 0.00298152/step Wall: 1237.46, 0.00298152/step, 0.0755319 hours remaining, 207.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 408800 745.8364 2110.9115 1982.1946 109.5044 -205592.8432 17235.9802 105.7350 0.0000 34327.1451 -148975.5361 299.7875 -183302.6812 -148878.1879 299.0507 -307.7817 -271.7402 556859.2961 -49.9240 -50.1431 PRESSURE: 408840 -12.1536 -72.6425 -72.8207 -25.1423 -8.0638 -316.009 -73.9777 -223.348 -299.578 GPRESSURE: 408840 68.5753 30.3984 -87.0228 -64.4972 40.5022 -385.876 -134.721 -156.186 -330.794 PRESSAVG: 408840 33.0523 -75.0133 -16.7674 -25.362 85.48 -221.335 7.22353 -120.834 -20.2817 GPRESSAVG: 408840 38.7125 -75.9553 -13.6115 -27.2007 78.7579 -233.055 11.9263 -117.376 -20.1814 TIMING: 408840 CPU: 1237.58, 0.0029371/step Wall: 1237.58, 0.0029371/step, 0.0743738 hours remaining, 207.656250 MB of memory in use. ENERGY: 408840 739.4375 2111.1869 1977.1700 114.8596 -206251.3864 17819.7449 115.2324 0.0000 34309.1461 -149064.6091 299.6303 -183373.7551 -148970.5243 300.4271 -106.5985 -73.9056 556651.5269 32.7502 32.4297 PRESSURE: 408880 -146.517 21.4143 -6.70858 39.6809 169.5 -33.6997 49.1691 -61.4087 -570.698 GPRESSURE: 408880 -86.6252 -25.187 53.033 26.4381 206.387 -37.1553 -45.2269 -39.9455 -563.49 PRESSAVG: 408880 83.104 11.7212 8.29549 49.2635 128.53 -142.335 26.8115 -117.18 -211.848 GPRESSAVG: 408880 81.0213 5.98911 1.68998 50.1533 134.134 -142.04 31.9651 -116.861 -215.894 TIMING: 408880 CPU: 1237.69, 0.00292455/step Wall: 1237.69, 0.00292455/step, 0.0740237 hours remaining, 207.656250 MB of memory in use. ENERGY: 408880 711.8006 2166.9472 1977.9649 118.6161 -206251.4861 17700.8494 118.5702 0.0000 34357.5030 -149099.2345 300.0526 -183456.7375 -149002.2547 299.3775 -182.5716 -147.9093 556935.3819 -0.0715 -0.2463 PRESSURE: 408920 -139.958 -74.1096 -3.98573 -97.9185 -166.9 59.2139 68.7032 13.6455 -53.3981 GPRESSURE: 408920 -130.546 -91.4477 8.74211 -108.898 -132.412 7.86001 37.2043 53.5948 5.87587 PRESSAVG: 408920 171.058 -16.7894 -25.6362 -23.8534 7.33152 -1.59603 46.8867 -41.5338 -99.4226 GPRESSAVG: 408920 167.706 -11.9989 -21.7402 -31.0383 7.56279 -0.0911891 44.3539 -44.5001 -96.6491 TIMING: 408920 CPU: 1237.81, 0.00294262/step Wall: 1237.81, 0.00294262/step, 0.0744482 hours remaining, 207.656250 MB of memory in use. ENERGY: 408920 710.8354 2103.2208 1960.2218 115.0656 -206189.4454 17837.1432 106.7273 0.0000 34293.2704 -149062.9609 299.4917 -183356.2313 -148966.1894 298.9858 -120.0856 -85.6942 557575.0404 26.3222 26.2065 PRESSURE: 408960 -249.982 -180.566 -69.5878 -201.956 -297.239 -12.9894 -3.45512 19.6105 132.44 GPRESSURE: 408960 -190.622 -228.722 47.2407 -116.753 -313.759 9.25425 -48.2129 8.75678 185.292 PRESSAVG: 408960 -26.7589 -75.3365 -33.878 -96.0894 -73.9852 -4.92888 30.3197 -18.7568 137.47 GPRESSAVG: 408960 -26.0545 -74.7338 -32.4491 -87.0056 -78.7026 -7.52196 26.4271 -12.772 141.94 TIMING: 408960 CPU: 1237.93, 0.00292619/step Wall: 1237.93, 0.00292619/step, 0.0740002 hours remaining, 207.656250 MB of memory in use. ENERGY: 408960 752.1841 2095.3201 1970.6983 125.3222 -206390.7484 17799.6605 110.7458 0.0000 34434.8506 -149101.9669 300.7281 -183536.8175 -149011.2025 300.6207 -138.2602 -106.3631 557783.6426 12.2419 12.3942 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 409000 WRITING COORDINATES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 409000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 409000 -30.114 40.8212 37.9629 53.1726 -228.362 -309.274 49.6876 -204.809 -231.112 GPRESSURE: 409000 5.35443 -42.9585 -30.0024 164.989 -194.783 -322.97 109.415 -189.579 -200.403 PRESSAVG: 409000 22.0561 -27.193 44.5134 -38.1444 -48.3104 -191.105 90.5225 -119.693 -71.2614 GPRESSAVG: 409000 26.0891 -30.0305 43.2741 -29.1678 -47.213 -193.702 88.8094 -122.346 -76.0917 TIMING: 409000 CPU: 1238.09, 0.0041026/step Wall: 1238.09, 0.00410259/step, 0.103704 hours remaining, 207.714844 MB of memory in use. ENERGY: 409000 773.7276 2116.4568 1976.7818 120.1526 -206179.7643 17909.3042 113.4524 0.0000 34068.6460 -149101.2428 297.5300 -183169.8888 -149007.6231 299.8607 -163.1960 -129.9439 557484.2263 -32.5052 -32.4052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 409000 PRESSURE: 409040 -3.58114 -2.46093 61.0721 -14.9789 -141.214 127.826 151.853 317.11 131.055 GPRESSURE: 409040 39.6963 59.1794 11.2663 29.3853 -98.275 127.087 151.094 228.499 136.277 PRESSAVG: 409040 93.6087 117.337 0.245519 116.189 -62.4218 -107.226 48.2221 44.494 1.38632 GPRESSAVG: 409040 88.0134 122.692 -1.63456 107.238 -61.7115 -103.452 57.0567 37.0975 7.05462 TIMING: 409040 CPU: 1238.21, 0.00302417/step Wall: 1238.21, 0.00302417/step, 0.0764107 hours remaining, 207.714844 MB of memory in use. ENERGY: 409040 752.8959 2050.6820 1993.8569 111.0585 -206604.9800 18164.6254 117.0073 0.0000 34365.4975 -149049.3565 300.1224 -183414.8540 -148943.1848 299.1114 -4.5801 25.8996 556921.6704 10.8577 11.1188 PRESSURE: 409080 3.43941 91.7636 4.37091 93.6422 17.5399 1.63762 66.6319 211.646 -36.8029 GPRESSURE: 409080 53.8569 64.754 -52.8246 80.918 44.5628 11.8042 126.045 221.343 -3.40063 PRESSAVG: 409080 -93.2206 2.38886 -113.488 -8.30925 -108.129 -92.0755 -15.4392 109.154 54.6923 GPRESSAVG: 409080 -86.7546 1.14842 -113.63 -9.05464 -116.992 -95.0231 -15.3944 116.63 56.4111 TIMING: 409080 CPU: 1238.33, 0.00292348/step Wall: 1238.33, 0.00292348/step, 0.0738342 hours remaining, 207.714844 MB of memory in use. ENERGY: 409080 731.2726 2105.2201 1959.6814 124.1142 -206420.5451 17877.5368 120.4386 0.0000 34434.6738 -149067.6076 300.7266 -183502.2814 -148962.9543 300.4164 -5.2746 31.6730 557874.1931 -48.8859 -49.1117 PRESSURE: 409120 -287.752 -146.937 36.7432 -103.911 -278.311 75.6176 -1.7924 173.283 -17.7252 GPRESSURE: 409120 -264.517 -120.937 63.9108 -103.509 -232.802 61.5083 1.55225 97.0319 13.1914 PRESSAVG: 409120 -91.8108 49.5237 -18.9676 74.7871 0.0227642 82.2354 -20.5226 242.362 -2.48039 GPRESSAVG: 409120 -95.9107 47.3986 -18.6007 69.0029 9.72896 85.8992 -36.8937 233.161 -6.95477 TIMING: 409120 CPU: 1238.45, 0.00297359/step Wall: 1238.45, 0.00297359/step, 0.0750667 hours remaining, 207.714844 MB of memory in use. ENERGY: 409120 716.2090 2127.6201 2006.8909 125.3724 -206152.5812 17791.8953 109.9213 0.0000 34210.7045 -149063.9678 298.7706 -183274.6723 -148968.9427 300.6207 -194.5960 -161.3761 558693.1684 -31.4228 -31.0455 PRESSURE: 409160 -45.6977 14.1575 166.263 51.9171 199.608 -175.315 51.1361 -190.64 -60.2746 GPRESSURE: 409160 -7.17477 35.9079 222.327 -43.46 237.081 -198.294 26.3459 -170.713 -33.0117 PRESSAVG: 409160 2.42014 -57.3609 26.6572 -21.4622 -94.7424 6.68461 -56.8475 44.8883 44.8887 GPRESSAVG: 409160 0.788473 -51.6538 27.0951 -13.4407 -96.6428 4.35951 -46.8434 50.229 49.2703 TIMING: 409160 CPU: 1238.57, 0.00297529/step Wall: 1238.57, 0.00297529/step, 0.0750765 hours remaining, 207.890625 MB of memory in use. ENERGY: 409160 762.4450 2077.5772 1981.0416 109.7870 -206394.7298 18114.1894 104.1245 0.0000 34211.1765 -149034.3886 298.7747 -183245.5651 -148932.0639 299.8460 31.2119 65.6314 557961.0388 -15.8112 -15.5280 PRESSURE: 409200 -45.8251 61.609 161.832 39.1385 -327.003 -30.6353 54.7011 -103.69 -88.9332 GPRESSURE: 409200 -36.6597 40.3154 174.643 -20.28 -278.566 -42.6525 93.9579 -68.2034 -38.4029 PRESSAVG: 409200 -100.809 -93.4178 51.9465 -86.3834 20.4197 -15.9379 -69.3754 -65.7291 92.026 GPRESSAVG: 409200 -95.2794 -109.095 47.8358 -84.0629 22.8806 -12.949 -63.593 -65.7011 84.1825 TIMING: 409200 CPU: 1238.69, 0.0029566/step Wall: 1238.69, 0.0029566/step, 0.0745721 hours remaining, 207.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 409200 735.1644 2060.8641 1975.1895 130.0747 -205877.0772 17739.3299 114.1494 0.0000 34107.3990 -149014.9063 297.8684 -183122.3053 -148915.2321 298.5685 -153.9203 -117.8763 559425.8485 3.8788 3.9279 PRESSURE: 409240 -217.777 40.121 34.8615 -43.741 -130.194 -67.6106 14.6181 -115.853 150.44 GPRESSURE: 409240 -178.542 48.6867 45.3079 -78.8118 -104.51 -80.9163 0.718258 -89.5505 190.144 PRESSAVG: 409240 -84.6554 -49.6519 167.07 -103.379 -20.312 -55.3574 117.773 -105.283 77.996 GPRESSAVG: 409240 -86.4948 -27.1414 169.052 -115.84 -19.6182 -58.6586 105.928 -101.442 80.5341 TIMING: 409240 CPU: 1238.81, 0.00296991/step Wall: 1238.81, 0.0029699/step, 0.0748746 hours remaining, 207.890625 MB of memory in use. ENERGY: 409240 740.6853 2143.4418 1965.8120 111.5284 -206238.0116 17832.6600 114.9007 0.0000 34293.3997 -149035.5837 299.4928 -183328.9834 -148936.5069 299.2612 -65.8436 -30.9690 557799.3278 -8.9905 -8.5263 PRESSURE: 409280 -146.533 -93.5576 1.9156 -201.465 -177.694 -25.9337 11.0657 -63.4141 -136.162 GPRESSURE: 409280 -120.649 -150.622 -7.35431 -222.93 -127.72 -1.85309 47.2438 -5.51307 -108.749 PRESSAVG: 409280 -92.5692 -13.5915 -2.56411 -104.574 -63.7872 -53.0647 -8.36025 -98.9915 36.9674 GPRESSAVG: 409280 -83.415 -18.4427 -15.9536 -108.563 -69.198 -48.1772 -0.0695737 -100.337 33.4052 TIMING: 409280 CPU: 1238.92, 0.00291652/step Wall: 1238.92, 0.00291652/step, 0.0734963 hours remaining, 207.890625 MB of memory in use. ENERGY: 409280 762.3846 2122.3767 1980.0555 102.0349 -205992.2609 17687.6089 115.4363 0.0000 34205.4267 -149016.9373 298.7245 -183222.3640 -148917.0150 299.9025 -153.4630 -119.0395 557355.8747 -39.7963 -39.7359 PRESSURE: 409320 -68.823 -33.4976 -84.4676 -177.406 62.5176 -106.653 -37.3067 -90.1877 -14.124 GPRESSURE: 409320 -13.9343 56.2131 -47.9305 -117.334 102.092 -102.353 -7.12772 -93.6791 -9.99285 PRESSAVG: 409320 24.3085 91.1106 -29.4521 -43.2969 -27.2481 -42.9038 0.48536 -62.3223 84.0219 GPRESSAVG: 409320 19.0856 76.8581 -14.09 -32.2536 -27.4557 -39.7087 0.838924 -60.8238 89.9172 TIMING: 409320 CPU: 1239.04, 0.00299669/step Wall: 1239.04, 0.00299669/step, 0.0754832 hours remaining, 207.890625 MB of memory in use. ENERGY: 409320 732.0055 2151.7453 1999.7210 102.2445 -206097.5459 17798.2569 109.0933 0.0000 34217.3134 -148987.1659 298.8283 -183204.4793 -148885.5566 299.2701 -6.8098 26.0550 556896.3724 27.0275 27.1824 PRESSURE: 409360 313.626 290.485 -68.4623 259.881 133.794 163.722 -33.9946 196.059 54.9435 GPRESSURE: 409360 355.283 347.548 -203.206 199.655 165.291 171.527 25.3898 164.034 94.373 PRESSAVG: 409360 25.0474 128.026 -42.5536 38.3393 38.31 137.219 18.74 161.813 13.2881 GPRESSAVG: 409360 23.4466 141.011 -46.0839 35.9611 40.0544 128.52 17.8636 153.114 13.2372 TIMING: 409360 CPU: 1239.16, 0.00294927/step Wall: 1239.16, 0.00294927/step, 0.074256 hours remaining, 207.890625 MB of memory in use. ENERGY: 409360 742.8349 2095.1876 1990.0148 105.5530 -206357.2674 18075.0288 119.0181 0.0000 34211.7536 -149017.8765 298.7798 -183229.6301 -148916.6262 297.9656 167.4546 204.9823 556017.0691 25.5485 25.5794 PRESSURE: 409400 -229.369 81.8386 -11.5626 159.624 -270.099 103.496 -34.8356 214.204 -336.94 GPRESSURE: 409400 -216.09 86.0497 -68.3904 104.109 -210.977 148.689 -59.4558 172.648 -318.124 PRESSAVG: 409400 68.2247 164.528 -42.5643 193.064 -60.7354 128.428 -44.0011 201.581 -95.3491 GPRESSAVG: 409400 66.2799 161.274 -42.0571 193.83 -60.4604 132.643 -42.7717 206.051 -92.7242 TIMING: 409400 CPU: 1239.28, 0.00297873/step Wall: 1239.28, 0.00297873/step, 0.0749647 hours remaining, 207.890625 MB of memory in use. ENERGY: 409400 763.6073 2100.9967 1989.2953 118.2362 -206163.8977 17649.1671 136.8930 0.0000 34384.7900 -149020.9121 300.2909 -183405.7020 -148915.1824 299.0059 -278.8028 -248.3972 557159.4548 -29.2866 -28.9682 PRESSURE: 409440 -22.1406 -17.8055 66.9821 30.5692 -45.6168 95.5009 29.4077 212.311 -36.116 GPRESSURE: 409440 35.6335 -25.7003 23.4066 96.6805 -30.7879 47.3971 13.8887 221.208 -4.79652 PRESSAVG: 409440 13.7609 39.5541 72.0449 108.925 51.4347 -8.06768 41.5247 108.729 -8.74755 GPRESSAVG: 409440 14.9473 37.0704 71.9689 110.76 54.1637 -5.09374 36.329 102.805 -12.6554 TIMING: 409440 CPU: 1239.4, 0.00293173/step Wall: 1239.4, 0.00293173/step, 0.0737492 hours remaining, 207.890625 MB of memory in use. ENERGY: 409440 723.6573 2112.8334 1989.3246 112.0138 -206241.5003 17820.2148 125.6579 0.0000 34420.3372 -148937.4614 300.6014 -183357.7986 -148846.0617 300.6533 -34.6245 0.0163 556961.3672 18.8160 18.8185 PRESSURE: 409480 -172.831 4.17628 -92.6872 26.476 -220.969 27.6977 -157.405 121.313 -441.035 GPRESSURE: 409480 -148.793 71.3368 -16.8924 -9.78871 -142.002 13.0804 -206.728 21.3219 -432.163 PRESSAVG: 409480 38.5618 194.87 -7.80356 220.579 -42.4029 -13.9649 -64.3373 81.4994 -78.4589 GPRESSAVG: 409480 40.3372 203.199 -7.52106 218.239 -42.3186 -7.42558 -54.7551 85.3031 -82.0385 TIMING: 409480 CPU: 1239.51, 0.00295398/step Wall: 1239.51, 0.00295398/step, 0.0742761 hours remaining, 207.890625 MB of memory in use. ENERGY: 409480 764.8445 2085.2618 1982.8181 118.6262 -205847.2725 17623.0897 125.0411 0.0000 34343.2078 -148804.3832 299.9278 -183147.5910 -148709.0845 300.6085 -278.2785 -240.9862 557694.7271 -27.4334 -28.0066 PRESSURE: 409520 -61.4247 45.5112 47.7977 40.3403 -204.041 30.9495 7.70685 125.76 -470.586 GPRESSURE: 409520 4.74088 56.8643 70.9501 -52.6317 -254.619 -23.8504 38.4525 136.16 -383.367 PRESSAVG: 409520 71.5775 50.7874 83.0949 61.3349 -32.2279 42.3554 29.4392 126.767 -28.1881 GPRESSAVG: 409520 73.6444 51.7296 81.2365 58.9975 -36.6921 41.0929 25.2544 133.513 -26.52 TIMING: 409520 CPU: 1239.63, 0.00291193/step Wall: 1239.63, 0.00291193/step, 0.0731864 hours remaining, 207.890625 MB of memory in use. ENERGY: 409520 747.7995 2177.0017 2006.1096 113.4694 -205948.5539 17739.8737 125.9647 0.0000 34187.2358 -148851.0995 298.5656 -183038.3353 -148752.8493 299.4559 -245.3504 -211.0816 557959.5744 3.7205 3.4774 PRESSURE: 409560 -32.0595 -82.1758 -76.2806 -109.916 -27.2941 -182.13 -64.7186 -30.8027 113.445 GPRESSURE: 409560 -1.07936 -25.9955 -41.2224 -56.8244 21.831 -166.156 -88.6509 -59.5304 132.25 PRESSAVG: 409560 10.5724 89.3179 -17.4811 83.4204 7.97917 -96.2029 -25.9252 26.5087 -33.4687 GPRESSAVG: 409560 7.30386 87.5186 -18.2304 86.3029 11.9807 -98.3334 -28.0482 28.6039 -34.4839 TIMING: 409560 CPU: 1239.75, 0.00294261/step Wall: 1239.75, 0.00294261/step, 0.0739249 hours remaining, 207.890625 MB of memory in use. ENERGY: 409560 733.0171 2162.5924 1983.0076 107.9872 -205942.8651 17848.7599 116.8712 0.0000 34241.9590 -148748.6707 299.0435 -182990.6297 -148654.0787 300.0119 18.0303 51.0005 556905.7622 -4.9724 -5.0664 PRESSURE: 409600 4.38285 -72.9256 -115.262 -143.762 -44.631 -231.098 -66.1809 -121.432 22.4343 GPRESSURE: 409600 -15.991 32.2483 -176.489 -170.358 12.8079 -150.658 -84.7289 -168.922 77.3925 PRESSAVG: 409600 3.96141 97.2152 -62.2341 47.3845 23.3126 -148.676 -26.9457 5.38309 -68.6259 GPRESSAVG: 409600 2.54624 96.2755 -57.7538 52.5062 26.1017 -162.497 -30.8204 3.2583 -68.8949 TIMING: 409600 CPU: 1239.86, 0.00289798/step Wall: 1239.86, 0.00289798/step, 0.0727714 hours remaining, 207.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 409600 744.6320 2099.8048 1964.8242 101.4859 -205957.0379 17693.1265 114.8654 0.0000 34426.5883 -148811.7107 300.6560 -183238.2991 -148707.7932 299.6206 -5.9380 24.7365 556017.7891 -13.7840 -13.4157 PRESSURE: 409640 152.394 6.20083 -144.081 -66.9671 226.151 138.888 -118.856 81.8149 162.834 GPRESSURE: 409640 231.876 -65.2362 -199.109 -24.799 287.567 152.804 -95.947 58.774 116.576 PRESSAVG: 409640 -12.2654 -30.4621 -70.3612 -116.853 92.6315 55.9432 -32.4266 70.2003 -17.5384 GPRESSAVG: 409640 -9.00935 -31.8648 -75.2375 -128.884 90.3452 58.1421 -35.1262 63.5831 -18.0473 TIMING: 409640 CPU: 1239.98, 0.0029459/step Wall: 1239.98, 0.0029459/step, 0.0739421 hours remaining, 207.890625 MB of memory in use. ENERGY: 409640 756.5265 2098.5640 1953.0546 109.7391 -206449.6484 18085.1805 121.6757 0.0000 34503.5507 -148821.3573 301.3281 -183324.9080 -148727.0845 299.2588 180.4593 212.0064 554927.4614 20.9426 21.0962 PRESSURE: 409680 453.664 5.87937 186.066 -64.9087 57.495 212.583 194.632 67.3556 -171.797 GPRESSURE: 409680 449.934 24.2383 221.182 -38.8625 107.012 218.309 135.798 141.392 -128.009 PRESSAVG: 409680 186.591 34.0934 74.7954 -33.8971 -107.726 158.529 87.9624 58.8401 -163.185 GPRESSAVG: 409680 186.119 43.3687 80.1349 -33.5482 -111.652 166.928 94.7804 54.3813 -159.604 TIMING: 409680 CPU: 1240.1, 0.00291612/step Wall: 1240.1, 0.00291612/step, 0.0731623 hours remaining, 207.890625 MB of memory in use. ENERGY: 409680 715.6468 2120.9757 1982.8690 117.2382 -206095.6811 17834.9833 123.9206 0.0000 34360.6236 -148839.4239 300.0799 -183200.0475 -148745.2134 299.0409 113.1206 142.9791 556082.4336 -28.1066 -28.3788 PRESSURE: 409720 298.425 146.579 -62.1114 88.4572 -149.325 170.079 11.693 43.8943 -92.0197 GPRESSURE: 409720 331.405 176.11 -92.5112 -18.0196 -126.114 119.809 -32.1329 58.3066 -45.1851 PRESSAVG: 409720 181.153 91.7226 127.064 23.8658 -31.1986 79.958 167.038 -54.9596 -146.369 GPRESSAVG: 409720 178.323 75.7477 110.999 31.3586 -29.0714 75.4514 167.306 -47.0414 -145.158 TIMING: 409720 CPU: 1240.22, 0.00294552/step Wall: 1240.22, 0.00294552/step, 0.0738672 hours remaining, 207.890625 MB of memory in use. ENERGY: 409720 717.2075 2094.6356 1992.4101 117.7132 -205962.3167 17836.9710 123.3775 0.0000 34200.2292 -148879.7725 298.6791 -183080.0018 -148779.3275 299.3294 19.0265 53.3686 556720.6622 1.1952 1.3647 PRESSURE: 409760 207.727 -44.9309 30.9152 -89.4314 -27.2121 131.488 111.777 8.70764 149.016 GPRESSURE: 409760 255.529 -80.6846 -19.8491 -31.1464 21.0782 99.2614 112.289 62.1972 146.448 PRESSAVG: 409760 302.685 -52.1631 -50.7494 -111.128 -193.175 77.1855 39.1075 -56.669 -141.405 GPRESSAVG: 409760 305.681 -52.0767 -30.6963 -109.013 -192.101 68.4921 34.2684 -62.6813 -146.138 TIMING: 409760 CPU: 1240.33, 0.00294284/step Wall: 1240.33, 0.00294284/step, 0.0737672 hours remaining, 207.890625 MB of memory in use. ENERGY: 409760 690.6188 2156.5355 1968.1044 114.2265 -206415.1119 17913.1979 120.4001 0.0000 34566.3681 -148885.6606 301.8767 -183452.0287 -148782.7325 299.5361 109.8437 141.0186 555781.2415 -10.6320 -10.8525 PRESSURE: 409800 -164.349 60.118 -51.5105 55.017 -63.1778 -100.906 22.3968 -117.71 -4.88067 GPRESSURE: 409800 -112.211 47.9625 -162.796 64.7869 -25.0833 -92.4045 -38.6607 -84.0508 12.3137 PRESSAVG: 409800 135.057 30.447 -99.3375 15.1953 -41.2555 82.432 -21.6925 8.42117 -55.1308 GPRESSAVG: 409800 133.934 30.6603 -101.248 9.62026 -47.1404 87.1126 -20.2326 11.7449 -46.8311 TIMING: 409800 CPU: 1240.45, 0.00294089/step Wall: 1240.45, 0.00294089/step, 0.0736856 hours remaining, 207.890625 MB of memory in use. ENERGY: 409800 753.2018 2079.5721 1993.4803 116.4264 -206101.5607 17763.7430 114.9932 0.0000 34353.2943 -148926.8497 300.0159 -183280.1440 -148830.5684 300.2864 -77.4693 -41.6602 556751.3764 12.8903 13.3210 PRESSURE: 409840 -49.3844 -14.7259 -41.503 71.5285 -378.19 -13.9271 -127.703 24.8284 4.70348 GPRESSURE: 409840 -53.3701 -41.2927 18.2976 46.9392 -327.303 -99.8648 -173.808 15.2687 53.2841 PRESSAVG: 409840 89.4696 -26.6459 -43.1671 3.93331 -49.1313 -126.959 -50.2936 -107.995 -19.9532 GPRESSAVG: 409840 86.6871 -20.2851 -40.3965 2.91947 -42.1148 -134.179 -54.9736 -106.937 -22.9782 TIMING: 409840 CPU: 1240.57, 0.0029494/step Wall: 1240.57, 0.0029494/step, 0.073866 hours remaining, 207.890625 MB of memory in use. ENERGY: 409840 712.9069 2148.5434 1994.2991 111.9685 -206107.6992 17666.3061 118.8997 0.0000 34374.5898 -148980.1857 300.2018 -183354.7755 -148881.6104 300.5088 -140.9569 -109.1297 556800.0364 6.7950 7.1980 PRESSURE: 409880 -142.448 -132.303 51.1672 -35.4538 -21.2473 -24.208 -102.951 112.164 -13.4523 GPRESSURE: 409880 -64.1643 -91.1917 0.328449 -43.5185 -48.4208 -63.4177 -97.8856 201.836 39.4699 PRESSAVG: 409880 -79.7254 -95.9446 0.633747 10.2418 -148.318 -30.4099 -131.709 65.026 210.72 GPRESSAVG: 409880 -77.7912 -97.6587 -10.6996 13.8128 -149.82 -11.6782 -125.437 63.8122 209.693 TIMING: 409880 CPU: 1240.69, 0.0029223/step Wall: 1240.69, 0.0029223/step, 0.0731549 hours remaining, 207.890625 MB of memory in use. ENERGY: 409880 717.8729 2135.5928 1996.6402 106.8749 -205807.5947 17524.2768 112.2124 0.0000 34222.3807 -148991.7439 298.8726 -183214.1246 -148895.0483 299.5108 -59.0492 -24.3717 556081.3941 -5.7743 -5.9726 PRESSURE: 409920 -113.298 -156.658 0.852086 -70.7647 -67.0258 -73.6876 -60.9053 100.329 284.559 GPRESSURE: 409920 -44.1744 -44.6762 8.10088 -141.796 7.49341 -170.248 16.5382 149.131 260.412 PRESSAVG: 409920 -93.1198 -168.772 109.926 -73.7239 76.2407 -63.6526 3.42455 90.9568 17.5087 GPRESSAVG: 409920 -88.6841 -163.754 116.255 -75.7318 80.8511 -76.4472 3.00388 97.8345 10.3779 TIMING: 409920 CPU: 1240.8, 0.00291594/step Wall: 1240.8, 0.00291594/step, 0.0729634 hours remaining, 207.890625 MB of memory in use. ENERGY: 409920 696.3161 2082.7949 1985.7939 108.7752 -205949.2949 17775.5058 113.4027 0.0000 34263.0779 -148923.6283 299.2280 -183186.7063 -148828.5292 299.7603 34.7449 74.5771 556085.9327 0.2099 0.8483 PRESSURE: 409960 -8.24672 60.6144 -40.6905 98.9576 -70.0248 -118.023 -60.8139 -6.40878 71.2981 GPRESSURE: 409960 6.10148 66.4444 -131.163 130.996 -21.2435 -180.093 -36.2428 -38.2363 120.324 PRESSAVG: 409960 50.1622 -83.5819 -23.0991 -26.0469 -214.142 -127.584 -58.6481 20.709 98.3303 GPRESSAVG: 409960 45.442 -74.5314 -22.6192 -35.3139 -219.334 -122.401 -57.4749 12.942 106.775 TIMING: 409960 CPU: 1240.92, 0.00286994/step Wall: 1240.92, 0.00286994/step, 0.0717804 hours remaining, 207.890625 MB of memory in use. ENERGY: 409960 723.9504 2180.8278 2015.3094 122.1278 -206050.8302 17789.6169 124.3837 0.0000 34241.8467 -148852.7676 299.0426 -183094.6143 -148749.8626 298.9812 -2.3245 35.0607 555762.3754 -21.8832 -22.3724 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 410000 201.516 3.67517 -228.522 -20.987 13.1814 174.176 -199.466 237.633 -204.398 GPRESSURE: 410000 220.922 58.7547 -268.703 -16.2831 63.9917 128.249 -174.749 155.09 -176.891 PRESSAVG: 410000 41.5613 88.8537 -175.08 94.3633 -29.767 -79.1506 -161.5 20.4014 24.6771 GPRESSAVG: 410000 39.8983 74.7422 -177.653 106.316 -22.5664 -80.9213 -163.114 21.8511 19.696 TIMING: 410000 CPU: 1241.05, 0.00338133/step Wall: 1241.05, 0.00338133/step, 0.0845333 hours remaining, 207.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410000 749.3746 2091.4779 1992.6784 124.8280 -205863.9843 17759.8436 113.3887 0.0000 34176.5623 -148855.8307 298.4724 -183032.3930 -148775.3655 299.9798 3.4331 36.0077 555827.1923 12.1571 12.3427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 PRESSURE: 410040 113.436 -30.1275 131.954 -60.5857 171.424 -131.244 146.853 -163.795 -124.292 GPRESSURE: 410040 110.267 5.76742 43.6764 -81.9801 185.882 -145.025 204.334 -139.866 -43.2687 PRESSAVG: 410040 -12.8714 98.781 -62.4418 76.0909 85.2824 -1.51943 -29.8346 17.9065 -86.1758 GPRESSAVG: 410040 -12.5466 98.0963 -73.0806 84.827 87.6208 3.13702 -19.2305 10.1934 -89.6454 TIMING: 410040 CPU: 1241.17, 0.00295948/step Wall: 1241.17, 0.00295948/step, 0.0739542 hours remaining, 207.949219 MB of memory in use. ENERGY: 410040 745.0135 2146.9467 2002.3478 121.4610 -206126.0639 17854.9551 116.8123 0.0000 34316.6731 -148821.8544 299.6960 -183138.5276 -148729.3253 299.6252 53.5228 84.2933 555611.9501 -4.5883 -4.8571 PRESSURE: 410080 -81.0676 97.3259 51.9839 68.6078 133.552 40.4546 -43.9401 -56.7736 131.543 GPRESSURE: 410080 -54.2381 47.0617 44.4258 61.3537 197.291 -15.5257 55.4684 -24.8436 143.109 PRESSAVG: 410080 -67.7129 -19.3834 74.8923 -39.5209 113.374 -3.70316 21.9751 -77.506 -116.33 GPRESSAVG: 410080 -65.0952 -9.30099 91.7699 -49.5769 107.831 -5.07009 10.2216 -72.3827 -111.062 TIMING: 410080 CPU: 1241.29, 0.00288353/step Wall: 1241.29, 0.00288353/step, 0.0720241 hours remaining, 207.949219 MB of memory in use. ENERGY: 410080 728.9054 2086.4334 1992.6111 135.4449 -206206.6907 17889.6958 122.3952 0.0000 34401.1287 -148850.0763 300.4336 -183251.2050 -148756.5845 300.1113 61.3424 95.3872 556690.4783 -23.5563 -22.7756 PRESSURE: 410120 -169.851 132.518 185.021 73.7253 130.114 173.714 -22.2622 97.6137 -331.72 GPRESSURE: 410120 -134.745 117.078 234.523 37.7994 129.176 217.028 29.9941 41.7666 -268.934 PRESSAVG: 410120 -155.704 191.457 119.337 151.436 81.3446 46.6083 -40.3396 -47.4907 -3.35604 GPRESSAVG: 410120 -149.598 175.102 111.715 157.984 80.708 49.3131 -32.5289 -38.6811 -8.74009 TIMING: 410120 CPU: 1241.4, 0.00290591/step Wall: 1241.4, 0.00290591/step, 0.072551 hours remaining, 207.949219 MB of memory in use. ENERGY: 410120 776.6374 2046.8685 1988.0215 120.2693 -205988.0705 17763.6384 124.6219 0.0000 34298.9314 -148869.0820 299.5411 -183168.0134 -148770.1185 300.0056 -123.8188 -91.5011 557546.4195 -25.9052 -25.8768 PRESSURE: 410160 74.7176 54.4738 -54.5555 44.181 69.0405 237.033 -158.9 220.132 -298.214 GPRESSURE: 410160 90.2458 69.9047 -57.0524 43.9386 80.4542 267.256 -203.568 166.755 -211.351 PRESSAVG: 410160 86.322 -2.48317 26.239 -50.658 126.831 147.763 -135.114 114.912 -205.937 GPRESSAVG: 410160 84.4269 -1.84145 23.3144 -56.4461 123.984 160.136 -137.003 103.74 -202.74 TIMING: 410160 CPU: 1241.52, 0.00294362/step Wall: 1241.52, 0.00294361/step, 0.0734595 hours remaining, 207.949219 MB of memory in use. ENERGY: 410160 704.4333 2068.7988 1976.0866 140.6341 -205939.7407 17685.7661 117.3376 0.0000 34354.4805 -148892.2037 300.0262 -183246.6841 -148787.3308 300.4675 -51.4853 -13.5504 557294.9874 2.4052 1.8902 PRESSURE: 410200 -144.264 -176.758 90.7892 -138.778 -38.7177 94.585 -49.8652 67.945 -180.512 GPRESSURE: 410200 -88.1663 -89.3093 145.574 -175.078 40.7517 106.726 -158.265 61.0097 -213.641 PRESSAVG: 410200 41.1894 62.0566 50.9882 74.7504 150.496 24.0965 -82.1561 -0.354674 -147.711 GPRESSAVG: 410200 32.3488 65.067 56.0036 71.2224 155.897 15.7225 -94.6881 4.436 -145.654 TIMING: 410200 CPU: 1241.64, 0.00291244/step Wall: 1241.64, 0.00291244/step, 0.0726492 hours remaining, 207.949219 MB of memory in use. ENERGY: 410200 764.2812 2087.5090 1980.1566 114.7970 -205716.2428 17591.6532 111.7244 0.0000 34207.5157 -148858.6058 298.7427 -183066.1215 -148764.3842 299.4992 -121.1646 -87.0184 556976.6681 14.6579 14.1974 PRESSURE: 410240 31.1578 21.3124 -31.6377 51.5537 -164.867 71.2656 -126.698 2.11908 32.8665 GPRESSURE: 410240 51.4505 -18.3957 50.151 118.032 -106.64 59.8321 -156.183 -64.7182 59.5111 PRESSAVG: 410240 -132.055 -143.237 66.687 -98.7761 -23.2356 69.8507 -50.794 19.1225 -46.7521 GPRESSAVG: 410240 -122.124 -136.201 67.6615 -98.601 -27.559 63.741 -42.1536 24.0341 -52.5346 TIMING: 410240 CPU: 1241.75, 0.00287279/step Wall: 1241.75, 0.00287279/step, 0.0716282 hours remaining, 207.949219 MB of memory in use. ENERGY: 410240 741.5788 2035.6220 2002.2858 116.2905 -205887.2618 17756.1586 112.8626 0.0000 34245.2743 -148877.1892 299.0725 -183122.4635 -148779.3778 299.0727 -33.6141 1.4404 557745.0706 -67.3475 -67.4059 PRESSURE: 410280 -4.69585 -53.5722 -2.33901 -39.549 0.891539 -32.9906 -48.5627 -98.7805 169.425 GPRESSURE: 410280 51.3358 -133.821 89.5361 -84.2308 37.9351 -63.533 -94.2845 -120.192 153.453 PRESSAVG: 410280 55.903 -14.3327 97.8945 2.89443 -118.862 23.4536 39.544 -40.7555 54.1925 GPRESSAVG: 410280 47.9145 -14.8571 96.3422 6.51742 -118.667 17.6579 33.7729 -45.0987 61.5301 TIMING: 410280 CPU: 1241.87, 0.00291865/step Wall: 1241.87, 0.00291865/step, 0.0727391 hours remaining, 207.949219 MB of memory in use. ENERGY: 410280 726.9247 2117.8423 1996.1213 117.1093 -206137.0110 17851.1937 111.6946 0.0000 34266.4411 -148949.6841 299.2574 -183216.1251 -148850.5803 299.2947 55.2070 80.9080 557815.5057 -2.9223 -3.0743 PRESSURE: 410320 -339.357 -145.316 179.156 -140.296 41.4303 75.7921 88.0454 2.76325 -104.371 GPRESSURE: 410320 -266.526 -183.435 183.496 -85.2675 54.0715 107.51 85.1539 23.8571 -93.3686 PRESSAVG: 410320 -132.397 -85.658 91.6114 -80.2945 70.4287 -2.20442 11.2093 -76.8954 21.674 GPRESSAVG: 410320 -135.208 -93.572 88.0158 -88.8944 76.4822 9.05129 16.4983 -78.9745 19.2592 TIMING: 410320 CPU: 1241.99, 0.00290691/step Wall: 1241.99, 0.00290691/step, 0.0724143 hours remaining, 207.949219 MB of memory in use. ENERGY: 410320 737.4268 2084.7258 1988.8443 131.6122 -206042.5930 17705.8223 111.4579 0.0000 34364.6027 -148918.1011 300.1146 -183282.7037 -148818.7254 299.9144 -134.0993 -101.9409 558212.8995 -13.4313 -13.1555 PRESSURE: 410360 33.0141 -90.7462 -227.631 -155.521 8.58229 83.5062 -276.728 -38.948 -146.422 GPRESSURE: 410360 -7.30006 -97.9606 -215.497 -84.2146 110.777 82.1724 -237.472 27.1905 -118.673 PRESSAVG: 410360 8.18209 -36.8214 59.8996 -71.6745 25.4208 24.9527 -7.56151 -71.3446 -36.0962 GPRESSAVG: 410360 14.4146 -22.2179 56.33 -69.6142 21.5227 23.4233 -3.59172 -72.3311 -38.3711 TIMING: 410360 CPU: 1242.1, 0.00294775/step Wall: 1242.1, 0.00294776/step, 0.0733991 hours remaining, 207.949219 MB of memory in use. ENERGY: 410360 748.3414 2119.5128 1969.3968 119.3721 -206149.0806 17753.1423 121.0857 0.0000 34329.6452 -148988.5843 299.8093 -183318.2295 -148895.8531 299.5591 -34.9417 -5.0653 558339.2167 -0.8311 -0.8113 PRESSURE: 410400 -28.3034 -125.185 1.62202 -136.328 -117.534 -6.76448 -32.3358 -37.9103 83.1898 GPRESSURE: 410400 -15.585 -79.064 61.08 -176.5 -59.824 37.9232 34.9214 -96.2533 121.353 PRESSAVG: 410400 74.0172 -115.123 -87.0951 -158.47 -7.54191 39.519 -135.125 -61.2799 -71.0938 GPRESSAVG: 410400 69.0226 -118.696 -80.9609 -145.398 -8.28022 39.4246 -139.878 -67.5166 -67.4816 TIMING: 410400 CPU: 1242.22, 0.00291461/step Wall: 1242.22, 0.00291461/step, 0.0725414 hours remaining, 207.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410400 733.9878 2087.9650 1971.5701 133.6545 -206110.1903 17894.2823 114.4557 0.0000 34216.9186 -148957.3562 298.8249 -183174.2748 -148853.0259 299.6771 -20.8825 15.3148 558105.6332 -1.5395 -2.2464 PRESSURE: 410440 -167.202 85.6108 -39.8533 99.1463 135.789 10.038 -36.2809 133.431 -99.2076 GPRESSURE: 410440 -102.18 21.6919 -95.8513 79.9199 157.251 -33.5851 75.0384 121.214 -80.7678 PRESSAVG: 410440 10.5088 -0.10196 9.93773 -2.26153 -103.156 -54.3212 -20.0427 -14.7027 19.5835 GPRESSAVG: 410440 15.6981 -9.77103 -0.117626 -4.87757 -102.165 -56.8903 -17.7057 -4.91246 14.9448 TIMING: 410440 CPU: 1242.34, 0.00291172/step Wall: 1242.34, 0.00291171/step, 0.072437 hours remaining, 207.949219 MB of memory in use. ENERGY: 410440 727.7188 2096.2489 1969.7592 112.2714 -205758.0638 17574.9627 123.2865 0.0000 34230.5639 -148923.2525 298.9440 -183153.8163 -148829.7948 299.1662 -43.5402 -8.5654 557417.3959 -24.3546 -23.8406 PRESSURE: 410480 8.15911 164.608 42.9594 197.093 -84.427 -217.534 44.211 6.42508 24.2055 GPRESSURE: 410480 82.2893 124.153 -80.2057 155.092 -50.9885 -336.305 117.241 27.3061 9.96021 PRESSAVG: 410480 -102.843 39.2375 55.247 71.9131 60.2198 -139.366 79.415 53.3045 26.6399 GPRESSAVG: 410480 -103.316 43.8903 59.2914 77.967 59.6207 -141.024 78.9827 50.3818 28.5448 TIMING: 410480 CPU: 1242.45, 0.00290769/step Wall: 1242.45, 0.0029077/step, 0.0723047 hours remaining, 207.949219 MB of memory in use. ENERGY: 410480 756.5337 2088.9468 1989.4575 122.5057 -205930.6748 17719.8759 115.9233 0.0000 34229.4762 -148907.9555 298.9345 -183137.4317 -148811.0124 299.3626 -17.3541 13.7537 557588.7883 -5.3277 -5.0501 PRESSURE: 410520 -220.441 103.098 80.9013 108.153 -204.025 -160.938 9.147 40.9918 1.35688 GPRESSURE: 410520 -177.015 116.558 -42.3356 66.5852 -161.002 -240.25 13.2629 98.4836 10.7961 PRESSAVG: 410520 -147.258 94.5718 -36.9635 111.877 -22.6631 -270.304 -75.5684 -49.7688 109.019 GPRESSAVG: 410520 -146.328 91.095 -30.2003 97.4797 -20.0007 -269.293 -67.6678 -44.043 106.283 TIMING: 410520 CPU: 1242.57, 0.00291261/step Wall: 1242.57, 0.00291261/step, 0.0723945 hours remaining, 207.949219 MB of memory in use. ENERGY: 410520 740.4549 2103.0476 1994.9038 127.9980 -205863.7797 17636.5056 119.0086 0.0000 34199.1564 -148942.7048 298.6697 -183141.8612 -148837.3304 299.0671 -141.0362 -109.0735 558420.1781 -20.3006 -20.0153 PRESSURE: 410560 109.451 95.1031 133.313 106.552 38.979 -312.543 52.9238 -194.694 -269.998 GPRESSURE: 410560 165.366 99.8242 83.1302 73.6084 103.307 -348.553 130.949 -147.76 -288.243 PRESSAVG: 410560 70.9268 128.014 108.777 136.319 -62.4487 -136.772 29.5686 39.8284 -129.374 GPRESSAVG: 410560 71.5703 133.168 101.566 137.851 -67.1804 -150.246 27.8046 49.9325 -125.535 TIMING: 410560 CPU: 1242.69, 0.00290618/step Wall: 1242.69, 0.00290619/step, 0.0722026 hours remaining, 207.949219 MB of memory in use. ENERGY: 410560 710.3323 2113.3324 1973.5147 110.4653 -206144.7860 17941.6619 123.7635 0.0000 34206.0379 -148965.6779 298.7298 -183171.7158 -148864.0056 299.4394 -40.5227 -6.5234 558432.5855 -40.2985 -40.3818 PRESSURE: 410600 32.5603 -21.2041 227.921 -40.8064 -117.092 2.7277 167.108 -25.8356 -244.455 GPRESSURE: 410600 61.4494 -13.1382 143.324 -145.137 -80.8509 -59.3199 169.514 13.84 -213.136 PRESSAVG: 410600 52.0518 -19.7854 57.7476 -22.8209 -16.1689 -153.578 -8.22289 -113.439 -111.238 GPRESSAVG: 410600 50.2078 -25.1041 63.3482 -13.7275 -11.7926 -139.944 -18.7911 -125.164 -113.675 TIMING: 410600 CPU: 1242.8, 0.00289916/step Wall: 1242.8, 0.00289916/step, 0.0719957 hours remaining, 207.949219 MB of memory in use. ENERGY: 410600 687.8306 2088.9840 1982.5126 106.5710 -206063.6705 17826.0939 119.8026 0.0000 34255.2514 -148996.6246 299.1596 -183251.8759 -148902.9379 298.4722 -109.6621 -77.5124 558310.6843 -25.1185 -25.0865 PRESSURE: 410640 -46.2136 -98.3072 -118.772 -147.085 -125.55 35.3996 -107.008 -106.779 35.6775 GPRESSURE: 410640 0.974471 -51.4574 -264.544 -80.1323 -43.0265 7.13814 -24.8309 -102.286 -0.953365 PRESSAVG: 410640 -48.9152 32.45 47.554 -3.90316 33.8734 59.303 31.4122 -27.8317 59.9564 GPRESSAVG: 410640 -42.1414 32.3529 45.764 -16.6594 34.2571 54.8458 36.0448 -26.2526 53.6162 TIMING: 410640 CPU: 1242.92, 0.00290706/step Wall: 1242.92, 0.00290706/step, 0.0721597 hours remaining, 207.949219 MB of memory in use. ENERGY: 410640 777.2679 2093.2718 2005.3093 108.2621 -206046.0364 17812.9994 116.3646 0.0000 34245.6308 -148886.9305 299.0756 -183132.5613 -148796.3295 299.4388 -45.3620 -14.3351 557371.8485 14.9715 15.2440 PRESSURE: 410680 -215.651 149.378 -35.0116 86.9663 169.728 228.476 9.60981 3.78516 -86.7154 GPRESSURE: 410680 -179.235 180.925 -161.551 95.2301 205.475 189.524 -45.6009 -24.1969 -53.0477 PRESSAVG: 410680 -51.1067 42.3643 -123.598 -18.9788 92.0537 89.4991 -101.117 -104.54 53.289 GPRESSAVG: 410680 -52.766 44.342 -129.662 -13.7182 85.6639 97.2584 -95.9844 -108.213 61.8134 TIMING: 410680 CPU: 1243.04, 0.00292473/step Wall: 1243.04, 0.00292473/step, 0.0725658 hours remaining, 207.949219 MB of memory in use. ENERGY: 410680 745.9131 2135.2071 2008.6409 114.9955 -206309.0451 17898.4640 114.2102 0.0000 34480.2229 -148811.3913 301.1244 -183291.6142 -148717.9985 300.6581 -44.2126 -8.9360 557506.7335 31.4120 31.5705 PRESSURE: 410720 -48.7008 -28.5783 2.60593 -65.098 0.101408 -57.4789 -19.9677 -248.267 105.279 GPRESSURE: 410720 -12.3758 3.75787 -60.9222 -112.281 41.3689 -33.7276 -80.1678 -286.648 125.271 PRESSAVG: 410720 -237.514 73.5908 -59.9621 21.068 132.995 58.7806 -29.0282 -151.784 -40.932 GPRESSAVG: 410720 -245.619 66.7409 -55.9222 17.9178 144.629 49.7977 -43.0269 -147.941 -45.3574 TIMING: 410720 CPU: 1243.15, 0.00292268/step Wall: 1243.15, 0.00292268/step, 0.0724825 hours remaining, 207.949219 MB of memory in use. ENERGY: 410720 739.8217 2109.8582 1976.2695 123.9205 -206219.4736 17920.6307 111.4008 0.0000 34412.9692 -148824.6030 300.5370 -183237.5722 -148736.1902 300.8830 18.8933 51.4214 557420.7902 -48.4836 -48.7825 PRESSURE: 410760 -98.2199 90.1773 -140.772 35.7911 -8.77004 13.4819 -251.573 -152.277 86.8861 GPRESSURE: 410760 -79.3687 62.199 -119.389 57.2227 27.622 70.3159 -201.884 -228.82 122.015 PRESSAVG: 410760 -60.0069 88.4287 -57.2965 40.1603 -46.4874 55.7074 -149.056 -135.605 80.9948 GPRESSAVG: 410760 -56.9935 96.2089 -49.2958 39.989 -56.7609 70.1314 -140.883 -142.984 87.9892 TIMING: 410760 CPU: 1243.27, 0.00294336/step Wall: 1243.27, 0.00294336/step, 0.0729626 hours remaining, 207.949219 MB of memory in use. ENERGY: 410760 726.5139 2132.4518 1981.6522 110.4740 -205621.7377 17508.9543 124.9354 0.0000 34210.7348 -148826.0214 298.7709 -183036.7562 -148731.6356 299.9167 -6.7013 23.4226 558003.2873 -8.4998 -8.5884 PRESSURE: 410800 -144.808 233.754 -12.0365 191.986 -178.324 141.826 -80.5126 228.4 -179.131 GPRESSURE: 410800 -62.1335 227.042 7.50519 99.0044 -171.441 173.831 -47.7352 140.596 -171.521 PRESSAVG: 410800 -101.818 12.0939 9.73733 -33.942 -53.6495 68.6221 -86.3112 31.5504 73.4391 GPRESSAVG: 410800 -100.884 -0.0922679 10.0676 -36.2489 -48.7924 52.2953 -81.8769 34.4213 68.5406 TIMING: 410800 CPU: 1243.39, 0.00289859/step Wall: 1243.39, 0.0028986/step, 0.0718208 hours remaining, 207.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410800 729.5764 2110.4347 1979.0496 113.0511 -205674.5353 17531.6257 122.0367 0.0000 34397.0000 -148691.7611 300.3976 -183088.7610 -148590.7232 299.8806 -167.4210 -135.0318 558877.9527 -27.3428 -27.0452 PRESSURE: 410840 -126.302 6.58228 32.2132 33.5617 -235.647 -130.857 49.5215 4.65673 323.282 GPRESSURE: 410840 -83.5192 23.7117 -24.9303 49.4361 -210.878 -125.6 93.3359 18.0631 350.08 PRESSAVG: 410840 -75.4957 86.0273 -70.0801 71.4156 -2.04394 -3.89369 -89.0562 121.419 17.388 GPRESSAVG: 410840 -77.9961 94.2556 -81.4257 73.9522 1.99156 0.0842983 -88.2112 118.911 15.3208 TIMING: 410840 CPU: 1243.5, 0.00287809/step Wall: 1243.5, 0.00287809/step, 0.0712806 hours remaining, 207.949219 MB of memory in use. ENERGY: 410840 705.6164 2167.7263 1981.9337 113.1149 -206247.9749 17964.8357 120.6365 0.0000 34474.7487 -148719.3625 301.0766 -183194.1112 -148621.2216 300.2832 -12.8888 18.5611 557772.8995 -20.0505 -20.2279 PRESSURE: 410880 -182.854 -57.3607 139.274 -45.2506 -42.2509 -109.181 110.54 16.9584 -382.586 GPRESSURE: 410880 -105.141 -45.8637 114.976 -34.0226 -21.7149 -131.601 58.9852 -31.3893 -379.079 PRESSAVG: 410880 -38.1032 22.6358 143.72 57.3378 -78.8465 -104.06 134.379 35.3217 76.3571 GPRESSAVG: 410880 -36.1102 24.0204 152.087 54.6202 -84.1242 -103.419 127.7 43.2152 78.6039 TIMING: 410880 CPU: 1243.62, 0.00290636/step Wall: 1243.62, 0.00290636/step, 0.0719486 hours remaining, 207.949219 MB of memory in use. ENERGY: 410880 711.0340 2147.8438 1976.0663 114.6640 -205446.4596 17421.7301 119.3040 0.0000 34329.4553 -148626.3621 299.8077 -182955.8174 -148532.7556 300.8560 -202.5634 -168.6450 558930.0148 -13.5309 -13.8768 PRESSURE: 410920 -420.439 246.007 -89.1012 292.492 17.1527 5.66763 -22.2962 104.136 -127.475 GPRESSURE: 410920 -380.826 300.109 -124.849 257.703 53.5079 9.6732 16.8836 90.0678 -121.245 PRESSAVG: 410920 -106.75 -45.877 -16.2484 -19.0995 -2.09586 -148.654 21.3583 -29.0161 12.5675 GPRESSAVG: 410920 -106.534 -38.9985 -15.7142 -22.3784 2.06905 -138.082 25.9338 -42.8825 8.48816 TIMING: 410920 CPU: 1243.73, 0.00292464/step Wall: 1243.73, 0.00292464/step, 0.0723686 hours remaining, 207.949219 MB of memory in use. ENERGY: 410920 742.7192 2152.8342 1972.3867 106.7933 -205612.4460 17593.7656 120.0543 0.0000 34333.0435 -148590.8492 299.8390 -182923.8927 -148495.7742 300.0207 -176.9204 -149.5209 558758.5214 -32.0927 -31.9923 PRESSURE: 410960 -95.8781 -84.8302 141.846 -18.8589 -63.087 -16.9821 153.449 109.301 5.10121 GPRESSURE: 410960 -32.4344 -105.687 126.079 3.76743 -36.296 51.5096 114.063 44.6295 24.4528 PRESSAVG: 410960 -81.8756 41.6509 16.2784 103.527 80.7324 -105.558 47.1985 1.52981 56.434 GPRESSAVG: 410960 -81.0082 39.372 7.88308 105.419 79.5919 -107.887 43.1453 1.78013 57.8144 TIMING: 410960 CPU: 1243.85, 0.00290518/step Wall: 1243.85, 0.00290518/step, 0.0718547 hours remaining, 207.949219 MB of memory in use. ENERGY: 410960 751.9114 2116.9211 1960.4202 113.6085 -205527.4802 17759.3676 119.5275 0.0000 34128.3229 -148577.4009 298.0511 -182705.7238 -148480.6717 298.9359 -51.2880 -14.7592 558749.8379 18.4303 18.7994 PRESSURE: 411000 45.1548 9.61949 -96.5737 24.8439 237.133 46.8815 -72.6595 70.0218 195.869 GPRESSURE: 411000 114.844 -62.5364 -66.2965 50.0649 245.593 25.8543 -98.1007 129.164 204.961 PRESSAVG: 411000 -96.2146 -33.6809 -7.92042 6.87556 16.8365 -6.88774 17.7782 67.4252 12.8462 GPRESSAVG: 411000 -95.205 -41.475 3.65546 20.4837 7.64437 -14.16 21.5317 81.6248 21.4159 TIMING: 411000 CPU: 1243.97, 0.00294392/step Wall: 1243.97, 0.00294392/step, 0.0727802 hours remaining, 207.949219 MB of memory in use. ENERGY: 411000 733.4793 2092.9128 1995.9862 111.5725 -206187.9180 17878.2395 117.9168 0.0000 34659.2396 -148598.5712 302.6878 -183257.8108 -148498.7059 300.3578 159.3854 188.4662 557695.0252 -22.1773 -22.0482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 411000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 411000 WRITING COORDINATES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 411000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411040 -36.2585 52.9714 156.419 -0.186817 24.0885 -97.0033 66.6834 -160.931 311.73 GPRESSURE: 411040 -7.83358 65.6574 214.817 -24.5817 2.38679 -133.365 -22.555 -177.238 391.194 PRESSAVG: 411040 89.6037 67.4154 90.3796 43.3777 28.1253 -138.54 58.5919 -162.393 11.2838 GPRESSAVG: 411040 90.378 76.9294 73.1029 25.0393 29.9083 -138.025 57.4672 -166.446 9.40947 TIMING: 411040 CPU: 1244.14, 0.00436848/step Wall: 1244.14, 0.00436848/step, 0.10795 hours remaining, 207.949219 MB of memory in use. ENERGY: 411040 753.2026 2121.2611 1964.3894 131.4957 -205868.2686 17903.1495 122.2741 0.0000 34271.2045 -148601.2916 299.2990 -182872.4961 -148504.9830 300.0296 99.8533 128.5824 557773.2409 43.0043 43.2319 PRESSURE: 411080 -195.421 13.5181 337.438 -69.7188 59.4816 -76.9065 106.235 -116.873 -346.022 GPRESSURE: 411080 -181.476 3.42318 314.052 -97.29 64.4416 -99.4077 93.6125 -142.415 -278.012 PRESSAVG: 411080 12.2583 98.968 255.054 24.4569 101.233 21.7701 91.522 -37.4496 -32.906 GPRESSAVG: 411080 5.79711 97.1792 269.313 36.1495 102.164 6.64618 96.2011 -33.6203 -28.2176 TIMING: 411080 CPU: 1244.26, 0.00286055/step Wall: 1244.26, 0.00286055/step, 0.0706555 hours remaining, 207.949219 MB of memory in use. ENERGY: 411080 746.7616 2113.8993 1995.9100 118.4466 -205353.6600 17349.7458 114.1275 0.0000 34200.3983 -148714.3708 298.6806 -182914.7691 -148614.0524 299.4500 -160.6538 -131.6820 559716.1537 26.8618 26.5812 PRESSURE: 411120 130.899 11.6597 206.989 -41.632 29.6714 -4.6238 26.1427 -41.1849 -120.37 GPRESSURE: 411120 187.376 -34.1191 218.111 -56.2808 4.92023 37.1461 -9.70569 -30.2827 -46.9573 PRESSAVG: 411120 54.0019 -57.8751 225.94 -126.31 76.3679 42.5171 14.4378 -2.21883 -173.533 GPRESSAVG: 411120 58.8022 -60.525 218.331 -127.882 75.2871 48.0348 16.7316 -5.42309 -177.136 TIMING: 411120 CPU: 1244.37, 0.00289827/step Wall: 1244.37, 0.00289827/step, 0.0715552 hours remaining, 207.949219 MB of memory in use. ENERGY: 411120 729.9936 2116.7166 1985.2723 121.4570 -206130.7347 17938.0086 112.0905 0.0000 34393.3383 -148733.8578 300.3656 -183127.1960 -148630.9226 300.4879 13.4001 48.4462 557850.9219 -14.3878 -14.3489 PRESSURE: 411160 25.0225 -57.1183 -18.71 -39.8455 116.78 -17.2075 -60.5748 33.9113 -140.872 GPRESSURE: 411160 95.669 -27.6332 -0.732568 -86.5287 97.7458 -62.6868 -129.629 7.70499 -91.5247 PRESSAVG: 411160 -4.3695 111.473 271.848 84.2976 -18.8531 16.9898 155.638 24.7232 -21.6737 GPRESSAVG: 411160 -6.91261 121.516 273.096 71.0284 -18.2528 18.6001 148.95 22.5018 -20.6644 TIMING: 411160 CPU: 1244.49, 0.00293028/step Wall: 1244.49, 0.00293028/step, 0.0723129 hours remaining, 207.949219 MB of memory in use. ENERGY: 411160 744.0157 2093.3312 2018.5295 123.6582 -206290.8831 18082.1019 110.1153 0.0000 34393.6417 -148725.4896 300.3682 -183119.1313 -148632.5867 300.9386 0.3101 33.9634 557439.3742 -14.9654 -15.2766 PRESSURE: 411200 -286.068 -209.109 92.7887 -89.6061 -100.438 -54.5592 157.841 24.8459 -288.117 GPRESSURE: 411200 -228.352 -174.871 68.1904 -36.7522 -25.8817 14.5677 113.338 58.8613 -313.585 PRESSAVG: 411200 76.9764 -102.029 41.5948 -23.4927 -82.0735 -87.7543 65.7431 -12.6859 -25.7459 GPRESSAVG: 411200 76.4334 -111.99 53.7358 -15.1836 -79.4033 -81.351 59.3708 -14.8276 -27.777 TIMING: 411200 CPU: 1244.61, 0.00290087/step Wall: 1244.61, 0.00290087/step, 0.0715549 hours remaining, 207.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 411200 764.5676 2117.7642 1987.8531 116.9287 -205776.0353 17577.5515 119.3745 0.0000 34372.6539 -148719.3418 300.1849 -183091.9957 -148619.9441 300.5392 -224.8745 -189.2729 557913.1851 -10.2810 -10.2490 PRESSURE: 411240 -151.44 -146.587 18.1491 37.7939 -298.448 2.81253 139.28 44.0332 -336.909 GPRESSURE: 411240 -113.9 -3.79226 15.0883 -54.0284 -303.03 16.8306 168.551 -13.1038 -259.99 PRESSAVG: 411240 98.8255 -141.298 -3.71502 13.5579 -8.5302 -110.163 84.5158 -40.2923 -71.0913 GPRESSAVG: 411240 96.4677 -141.694 -11.6168 16.1766 -11.1288 -111.339 90.861 -37.88 -65.587 TIMING: 411240 CPU: 1244.72, 0.00287989/step Wall: 1244.72, 0.00287989/step, 0.0710053 hours remaining, 207.949219 MB of memory in use. ENERGY: 411240 741.1658 2140.1659 1982.4478 120.0125 -205815.7993 17600.5284 119.9845 0.0000 34341.9711 -148769.5232 299.9170 -183111.4943 -148667.0279 299.9411 -262.2655 -225.6402 558090.1595 6.4014 6.5840 PRESSURE: 411280 -266.901 -105.932 -39.576 46.2088 -280.635 -96.2887 6.82778 -63.9207 -66.2933 GPRESSURE: 411280 -219.327 -133.412 3.86153 7.15852 -278.26 -13.0666 -16.7611 -75.372 -10.3765 PRESSAVG: 411280 -97.3091 -151.941 -27.1165 21.3166 -58.7985 -24.171 74.4439 0.575501 -15.5427 GPRESSAVG: 411280 -94.285 -144.979 -29.9939 21.9206 -62.2449 -31.0882 72.2372 -3.46323 -17.459 TIMING: 411280 CPU: 1244.84, 0.00290005/step Wall: 1244.84, 0.00290005/step, 0.0714701 hours remaining, 207.949219 MB of memory in use. ENERGY: 411280 748.5985 2154.4101 1977.1725 123.4765 -205763.5418 17552.2385 115.9283 0.0000 34209.5451 -148882.1723 298.7605 -183091.7175 -148789.3891 299.5139 -204.6101 -169.3214 557507.6232 -57.2168 -57.9963 PRESSURE: 411320 -282.242 -130.092 138.866 -13.2396 -108.782 -71.6563 11.8536 -41.6957 -302.884 GPRESSURE: 411320 -227.429 -19.153 226.91 -54.7632 -90.753 11.6793 4.30097 -94.8021 -274.63 PRESSAVG: 411320 61.1054 -137.626 48.4068 -3.64189 -79.9239 -7.59642 11.5062 27.0035 -5.17195 GPRESSAVG: 411320 61.1048 -146.562 42.628 0.794724 -72.8728 -3.06365 23.022 25.7898 -11.4912 TIMING: 411320 CPU: 1244.95, 0.00286462/step Wall: 1244.95, 0.00286462/step, 0.0705652 hours remaining, 207.949219 MB of memory in use. ENERGY: 411320 743.1390 2111.0819 1996.2327 110.7191 -205937.3693 17607.7349 119.3564 0.0000 34293.0398 -148956.0655 299.4896 -183249.1053 -148858.7274 298.5582 -231.3025 -197.6040 557540.5665 -7.9968 -7.7531 PRESSURE: 411360 130.598 -22.2569 365.212 45.2691 98.8012 110.139 74.5441 136.282 210.618 GPRESSURE: 411360 143.57 7.96292 352.669 -21.0543 138.529 51.9571 82.6852 201.65 256.139 PRESSAVG: 411360 9.10384 -62.1858 289.137 35.0068 31.1905 -7.73701 67.1112 30.7185 2.35723 GPRESSAVG: 411360 6.9661 -61.2891 295.034 38.3976 29.8239 0.0179873 61.716 36.9088 5.62444 TIMING: 411360 CPU: 1245.07, 0.00286854/step Wall: 1245.07, 0.00286854/step, 0.0706297 hours remaining, 207.949219 MB of memory in use. ENERGY: 411360 744.5697 2099.7998 2029.7409 106.3817 -206219.2429 17938.9058 117.3330 0.0000 34235.8066 -148946.7054 298.9898 -183182.5120 -148850.3672 299.6429 146.6723 179.4131 557184.9781 14.2172 14.1382 PRESSURE: 411400 -130.262 -167.163 189.7 -173.502 131.717 22.948 -109.282 -6.44974 -284.267 GPRESSURE: 411400 -151.163 -130.22 220.962 -213.464 172.51 -41.5741 -105.923 -3.78375 -224.046 PRESSAVG: 411400 -65.94 -88.7392 332.829 -65.8211 95.2244 -83.6296 24.3811 -82.3499 -71.0587 GPRESSAVG: 411400 -65.9715 -83.6337 332.569 -73.3899 94.6444 -91.4523 17.6118 -84.5226 -72.1226 TIMING: 411400 CPU: 1245.18, 0.00287939/step Wall: 1245.18, 0.00287939/step, 0.0708651 hours remaining, 207.949219 MB of memory in use. ENERGY: 411400 758.1722 2115.9920 1951.8859 111.3348 -206246.2621 17880.6838 117.0431 0.0000 34286.4154 -149024.7348 299.4318 -183311.1502 -148919.4873 299.1924 -94.2708 -67.5664 557973.0422 -13.9248 -14.4832 PRESSURE: 411440 -147.533 163.227 210.935 123.852 -201.335 -26.5239 -46.6084 -27.2995 -490.387 GPRESSURE: 411440 -104.193 104.841 201.081 128.665 -134.137 -11.2031 -88.8017 -44.3231 -499.049 PRESSAVG: 411440 -20.4782 -10.7033 244.047 -42.5953 86.8135 47.6476 -41.073 24.4668 -159.668 GPRESSAVG: 411440 -16.4543 -21.2538 243.959 -36.6216 84.1749 53.4912 -38.4315 30.0534 -160.878 TIMING: 411440 CPU: 1245.3, 0.00288113/step Wall: 1245.3, 0.00288112/step, 0.0708756 hours remaining, 207.949219 MB of memory in use. ENERGY: 411440 753.3653 2099.2640 1971.1773 107.1363 -205846.5397 17563.6918 110.4107 0.0000 34232.8822 -149008.6122 298.9643 -183241.4943 -148908.6689 299.8253 -279.7518 -245.7928 558303.4835 -31.1109 -31.0523 PRESSURE: 411480 -92.6019 30.6804 90.5199 -25.2253 236.542 -12.0456 -40.7905 16.5228 -16.2179 GPRESSURE: 411480 -122.083 153.286 155.753 -28.9249 298.059 -48.5197 -97.2887 54.2765 59.9921 PRESSAVG: 411480 26.1649 118.079 145.207 72.5072 147.666 -38.478 -42.1991 -23.5998 -240.542 GPRESSAVG: 411480 21.6881 127.414 145.882 60.6441 146.422 -34.6941 -41.4652 -24.5461 -235.778 TIMING: 411480 CPU: 1245.41, 0.00286091/step Wall: 1245.41, 0.00286091/step, 0.0703466 hours remaining, 207.949219 MB of memory in use. ENERGY: 411480 748.5318 2076.5657 1992.4256 115.1599 -206195.1602 17822.5414 112.8635 0.0000 34372.6161 -148954.4561 300.1846 -183327.0722 -148848.8742 298.9064 42.5741 78.6563 557699.3099 -22.2373 -22.5560 PRESSURE: 411520 80.1887 -24.2794 33.0115 -115.142 169.292 -31.9135 9.09311 36.3595 120.787 GPRESSURE: 411520 99.173 -39.2388 36.2233 -29.5405 246.717 -14.859 26.6098 126.785 134.467 PRESSAVG: 411520 -38.445 76.2167 60.9523 6.9466 96.2227 -43.1245 -15.1005 13.9925 -20.1073 GPRESSAVG: 411520 -36.0191 85.1339 53.8071 6.72597 97.7226 -51.6771 -7.07648 17.2468 -22.9984 TIMING: 411520 CPU: 1245.53, 0.00291065/step Wall: 1245.53, 0.00291065/step, 0.0715372 hours remaining, 207.949219 MB of memory in use. ENERGY: 411520 736.4529 2149.7796 1979.9538 116.7015 -206153.1464 17815.7910 110.3003 0.0000 34247.6982 -148996.4691 299.0937 -183244.1673 -148889.9084 298.8951 123.4228 160.1191 556730.7453 12.5568 12.9017 PRESSURE: 411560 71.3093 182.298 -108.898 54.7917 -197.243 71.8087 -28.1582 196.187 35.449 GPRESSURE: 411560 60.7154 155.72 -51.7567 76.6657 -114.946 48.7384 -61.0635 344.376 66.6246 PRESSAVG: 411560 -5.21448 -66.672 -98.7524 -177.087 83.0273 69.353 -69.1109 158.055 -112.265 GPRESSAVG: 411560 -9.32982 -73.5775 -96.2246 -176.836 88.0692 76.4028 -70.7859 155.828 -111.662 TIMING: 411560 CPU: 1245.64, 0.00288932/step Wall: 1245.64, 0.00288932/step, 0.0709811 hours remaining, 207.949219 MB of memory in use. ENERGY: 411560 763.3426 2187.7786 1993.7735 112.7591 -206070.0004 17856.9362 115.0224 0.0000 34053.8600 -148986.5280 297.4008 -183040.3880 -148895.2012 298.7584 -30.1617 4.1314 557045.1747 -11.4842 -10.9741 PRESSURE: 411600 -174.467 -12.9707 -93.5448 -94.9833 -60.6563 127.454 59.7455 238.985 82.5775 GPRESSURE: 411600 -99.8944 -0.485057 -149.877 -72.6934 -18.5756 112.752 40.8226 273.546 66.551 PRESSAVG: 411600 -0.180094 87.185 -204.865 -20.0468 -49.2843 43.3035 -74.1689 180.759 43.31 GPRESSAVG: 411600 4.56667 83.3709 -203.154 -10.0405 -54.9472 28.859 -75.2068 183.93 44.7256 TIMING: 411600 CPU: 1245.76, 0.00292255/step Wall: 1245.76, 0.00292255/step, 0.0717649 hours remaining, 207.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 411600 695.7945 2129.5125 2006.4006 126.5401 -205971.9517 17687.6248 119.1726 0.0000 34082.9664 -149123.9403 297.6550 -183206.9067 -149022.0620 299.0120 -50.8485 -17.3063 556689.8072 -2.0514 -1.8850 PRESSURE: 411640 -53.8731 -62.2874 29.276 -72.967 -58.5465 80.2563 62.2052 132.133 245.265 GPRESSURE: 411640 -1.91162 -67.2133 -4.61483 -79.9448 -54.6063 17.291 127.507 201.638 292.829 PRESSAVG: 411640 -95.9854 -86.8991 -109.929 -133.755 -27.1124 3.60337 -7.01563 96.92 51.0704 GPRESSAVG: 411640 -100.916 -88.8091 -98.3864 -136.755 -28.4162 10.6622 -11.0903 97.8469 55.5133 TIMING: 411640 CPU: 1245.88, 0.00293171/step Wall: 1245.88, 0.00293171/step, 0.0719571 hours remaining, 207.949219 MB of memory in use. ENERGY: 411640 723.6577 2152.1453 1985.4291 109.7452 -206326.2570 17837.4007 115.4101 0.0000 34302.3894 -149100.0795 299.5713 -183402.4689 -149006.3982 298.6329 44.2817 78.7704 555564.5791 -24.0092 -24.6063 PRESSURE: 411680 85.8645 25.6021 -102.709 73.9566 -80.3166 155.5 -173.769 112.197 -58.9474 GPRESSURE: 411680 153.149 8.40834 -90.0995 126.765 -49.9104 192.107 -189.106 72.3231 -45.1284 PRESSAVG: 411680 -42.276 -6.06318 12.9792 20.3066 -15.6674 180.421 -11.3993 181.82 117.267 GPRESSAVG: 411680 -37.747 -5.51095 8.76747 12.5655 -10.1755 181.688 -9.41532 172.844 107.672 TIMING: 411680 CPU: 1245.99, 0.00289638/step Wall: 1245.99, 0.00289638/step, 0.0710578 hours remaining, 207.949219 MB of memory in use. ENERGY: 411680 764.0510 2145.2783 1981.3093 115.7617 -206123.5961 17778.9447 125.0437 0.0000 34159.6640 -149053.5434 298.3248 -183213.2074 -148955.5547 299.0973 -17.7999 19.3701 556161.7802 19.7745 19.9166 PRESSURE: 411720 -167.755 -139.619 34.6233 -101.968 -19.8817 218.692 14.1695 50.6589 -191.661 GPRESSURE: 411720 -91.3047 -104.693 46.833 -57.2491 -38.8108 263.731 8.05453 76.889 -153.365 PRESSAVG: 411720 35.2991 0.323675 127.876 43.5588 56.1015 120.573 75.5536 13.9116 -32.4779 GPRESSAVG: 411720 39.192 6.36797 119.755 47.6469 50.6017 120.792 72.3136 12.6777 -32.4068 TIMING: 411720 CPU: 1246.11, 0.00290731/step Wall: 1246.11, 0.00290731/step, 0.0712938 hours remaining, 207.949219 MB of memory in use. ENERGY: 411720 755.3074 2132.0822 1977.0161 113.4294 -206019.8778 17640.5309 115.8595 0.0000 34266.6732 -149018.9791 299.2594 -183285.6523 -148932.3671 299.3984 -126.4328 -94.4937 557033.2871 19.6409 19.1290 PRESSURE: 411760 167.794 109.671 64.1399 164.363 168.808 455.14 59.5996 325.484 -51.9767 GPRESSURE: 411760 128.603 170.82 71.2874 80.6431 242.599 492.25 30.9722 395.945 9.92198 PRESSAVG: 411760 3.41162 -7.1462 -68.017 25.1564 115.564 355.868 -71.959 200.016 -68.3298 GPRESSAVG: 411760 -4.34216 -10.1505 -57.9457 21.3034 118.466 361.775 -73.9378 202.397 -62.6171 TIMING: 411760 CPU: 1246.23, 0.00294143/step Wall: 1246.23, 0.00294143/step, 0.0720976 hours remaining, 207.949219 MB of memory in use. ENERGY: 411760 732.0542 2159.8628 2003.8305 117.3356 -206460.2462 17996.6396 100.0922 0.0000 34381.7880 -148968.6433 300.2647 -183350.4312 -148875.4492 298.8002 94.8750 127.0413 556061.5976 16.8821 17.1688 PRESSURE: 411800 29.0803 71.804 145.417 79.5032 -267.559 -68.3676 54.7275 -74.9256 -209.527 GPRESSURE: 411800 67.6034 51.0814 179.999 133.349 -247.954 14.4792 38.067 -82.4323 -174.72 PRESSAVG: 411800 136.903 -7.93784 82.0539 33.6697 -60.868 113.804 33.9357 50.6792 -27.8411 GPRESSAVG: 411800 139.609 -1.78145 90.7043 42.59 -59.7642 108.416 38.9164 50.1848 -30.6324 TIMING: 411800 CPU: 1246.34, 0.00287698/step Wall: 1246.34, 0.00287698/step, 0.0704861 hours remaining, 207.949219 MB of memory in use. ENERGY: 411800 752.0310 2106.9102 1999.4283 127.3974 -205845.5636 17585.4903 120.0072 0.0000 34195.1938 -148959.1053 298.6351 -183154.2991 -148861.9442 299.8934 -149.3352 -118.3568 557242.4879 16.0647 16.4043 PRESSURE: 411840 -128.825 138.643 46.876 68.6224 -98.3395 164.258 31.5804 181.337 171.936 GPRESSURE: 411840 -132.727 129.805 107.778 114.29 -32.0291 208.32 81.7919 128.246 184.447 PRESSAVG: 411840 -4.26855 48.4532 83.0959 13.4361 -100.876 33.1961 23.4132 41.0187 -42.0083 GPRESSAVG: 411840 -3.13238 53.6094 81.8588 6.24474 -107.912 28.9614 13.8005 40.7442 -38.0437 TIMING: 411840 CPU: 1246.46, 0.00290303/step Wall: 1246.46, 0.00290303/step, 0.0710921 hours remaining, 207.949219 MB of memory in use. ENERGY: 411840 756.4287 2120.3345 1976.4378 104.9825 -206045.0801 17693.4358 111.5893 0.0000 34271.0218 -149010.8497 299.2974 -183281.8715 -148904.4171 299.1210 -18.4094 6.5636 556785.3558 -49.0511 -49.6961 PRESSURE: 411880 95.2588 75.5982 -91.9234 -47.5008 -10.372 110.108 -2.98531 141.662 -160.014 GPRESSURE: 411880 135.333 12.6656 -64.5382 -97.1362 -34.2948 104.718 -40.0439 186.777 -89.1188 PRESSAVG: 411880 37.814 53.3567 41.9481 -48.8092 -134.509 63.0114 95.0408 84.6031 61.6134 GPRESSAVG: 411880 39.8272 47.7098 30.8002 -45.1362 -132.793 67.0364 96.7798 86.7856 57.931 TIMING: 411880 CPU: 1246.58, 0.00290303/step Wall: 1246.58, 0.00290303/step, 0.0710598 hours remaining, 207.949219 MB of memory in use. ENERGY: 411880 743.7818 2124.7492 1987.1033 119.1906 -205986.7393 17734.5765 110.8448 0.0000 34164.1757 -149002.3174 298.3642 -183166.4931 -148897.9233 299.1967 -25.0426 3.9731 557123.1851 -11.6940 -11.6783 PRESSURE: 411920 41.3857 -3.08406 91.0896 -107.945 -62.6286 -181.871 157.251 -80.2295 97.3856 GPRESSURE: 411920 86.7273 67.114 45.2127 -101.129 -29.8343 -174.363 123.075 -100.237 124.241 PRESSAVG: 411920 -0.0218748 39.7632 -14.5556 -66.5765 -3.83363 -66.9105 65.6005 19.8712 84.5615 GPRESSAVG: 411920 1.02356 33.6158 -14.1517 -65.5811 0.349961 -58.5787 70.0079 13.1606 80.1206 TIMING: 411920 CPU: 1246.69, 0.00291016/step Wall: 1246.69, 0.00291016/step, 0.0712019 hours remaining, 207.949219 MB of memory in use. ENERGY: 411920 748.9022 2127.0939 1985.7432 113.4402 -206082.8583 17943.9631 109.9698 0.0000 34037.6426 -149016.1034 297.2592 -183053.7460 -148913.4394 298.5203 25.3809 60.3780 556827.8915 26.9020 27.1647 PRESSURE: 411960 -126.073 54.3892 8.97628 -10.5114 177.432 -26.8552 19.5176 174.707 -21.9902 GPRESSURE: 411960 -67.7303 72.9364 -31.5041 7.00147 196.736 -23.5566 29.5843 125.044 4.07235 PRESSAVG: 411960 -104.461 61.2427 41.6292 -28.736 108.728 -149.806 76.9063 -4.3324 -40.306 GPRESSAVG: 411960 -108.19 67.9755 50.0959 -23.329 107.173 -165.027 80.7228 -1.61914 -36.9922 TIMING: 411960 CPU: 1246.81, 0.00289084/step Wall: 1246.81, 0.00289084/step, 0.070697 hours remaining, 207.949219 MB of memory in use. ENERGY: 411960 745.2978 2079.7605 1970.3195 116.4292 -206276.2678 17901.7968 108.0859 0.0000 34341.0027 -149013.5753 299.9085 -183354.5779 -148917.1534 299.2900 9.7897 44.3593 556681.2934 -12.0128 -12.6698 PRESSURE: 412000 274.678 132.812 -18.6269 78.6664 201.863 -156.371 34.8967 -16.7469 320.524 GPRESSURE: 412000 269.329 184.606 -54.9238 76.9417 274.979 -113.45 -36.4598 -68.9407 339.23 PRESSAVG: 412000 -49.4408 125.253 -4.87803 62.2714 95.3439 -202.406 7.94671 -16.2935 -33.3112 GPRESSAVG: 412000 -46.7825 133.608 -10.6223 48.4007 90.6185 -195.227 7.73742 -15.6387 -31.8581 TIMING: 412000 CPU: 1246.92, 0.00293304/step Wall: 1246.92, 0.00293304/step, 0.0716966 hours remaining, 207.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 412000 736.6575 2161.0953 1967.0772 115.0120 -206409.9241 18073.3486 109.2878 0.0000 34212.7002 -149034.7455 298.7880 -183247.4457 -148936.6696 299.5769 265.6883 294.5129 555051.3488 4.1973 3.9926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 412000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 412000 WRITING COORDINATES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 412000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 412040 130.129 -17.3534 -145.863 -44.0341 129.12 -31.0949 -1.60239 -26.4017 -154.119 GPRESSURE: 412040 190.451 43.1182 -165.193 -95.6037 141.04 -87.2513 84.4803 35.8653 -124.096 PRESSAVG: 412040 -15.1457 7.98859 -16.3413 -31.3474 84.3935 -167.283 101.045 -83.769 -40.4804 GPRESSAVG: 412040 -13.6348 -5.22078 -22.2017 -18.6662 80.6104 -178.335 91.7674 -71.1096 -37.8361 TIMING: 412040 CPU: 1247.12, 0.00484662/step Wall: 1247.12, 0.00484662/step, 0.118419 hours remaining, 207.949219 MB of memory in use. ENERGY: 412040 755.8819 2151.9812 1977.2912 102.1371 -206266.0134 17672.7112 109.1050 0.0000 34486.3583 -149010.5475 301.1779 -183496.9058 -148918.1982 300.0384 35.0435 69.1317 556028.3065 9.5892 9.7132 PRESSURE: 412080 -233.857 -60.6365 -133.647 -26.8142 187.837 151.22 11.3983 98.2623 125.575 GPRESSURE: 412080 -194.727 -44.0799 -50.737 -11.8823 203.116 83.8658 -27.378 90.3406 158.516 PRESSAVG: 412080 -46.8673 -11.4436 -81.0196 -20.4217 19.6445 112.232 59.052 63.8564 0.306501 GPRESSAVG: 412080 -54.9168 -13.465 -82.9502 -25.1207 28.219 117.493 71.6868 55.9706 -2.54855 TIMING: 412080 CPU: 1247.24, 0.00293344/step Wall: 1247.24, 0.00293344/step, 0.0716412 hours remaining, 207.949219 MB of memory in use. ENERGY: 412080 754.7010 2141.3814 1980.2010 124.8159 -206225.5990 17901.2457 108.3174 0.0000 34203.4188 -149011.5178 298.7070 -183214.9366 -148917.4990 299.1079 26.5184 55.6351 557146.1626 -8.9721 -9.7488 PRESSURE: 412120 11.7936 -124.989 -192.015 -14.6263 36.028 87.0942 -88.1295 -18.0442 215.922 GPRESSURE: 412120 3.39646 -166.696 -127.307 17.295 59.3145 52.9877 -97.3999 -4.51815 310.532 PRESSAVG: 412120 -122.704 -76.1052 -119.338 8.72218 89.1291 -60.6971 9.86221 -133.692 -18.671 GPRESSAVG: 412120 -121.19 -74.5705 -125.528 12.6134 95.5085 -52.1435 14.2526 -139.722 -24.9779 TIMING: 412120 CPU: 1247.35, 0.00289778/step Wall: 1247.35, 0.00289778/step, 0.0707379 hours remaining, 207.949219 MB of memory in use. ENERGY: 412120 737.6335 2120.7669 1975.5810 108.5154 -206452.7902 18003.3246 111.3102 0.0000 34364.3078 -149031.3507 300.1120 -183395.6585 -148929.4245 298.7765 87.9147 124.4143 557089.3014 -17.4152 -16.8865 PRESSURE: 412160 49.9847 -8.41996 166.776 127.414 17.0284 118.693 61.4605 59.0694 -69.448 GPRESSURE: 412160 109.009 65.9339 195.655 82.0497 34.1498 116.572 93.1144 -3.65057 -43.9944 PRESSAVG: 412160 -20.1623 -89.418 -26.1757 35.8675 -93.2371 167.935 -17.8074 72.172 101.814 GPRESSAVG: 412160 -14.8708 -89.6764 -17.9037 34.2517 -99.6138 168.438 -32.3352 86.9467 103.673 TIMING: 412160 CPU: 1247.47, 0.0029171/step Wall: 1247.47, 0.0029171/step, 0.0711773 hours remaining, 207.949219 MB of memory in use. ENERGY: 412160 738.3721 2105.6634 1983.8601 95.9990 -205927.8472 17637.2012 113.9243 0.0000 34211.7759 -149041.0512 298.7799 -183252.8271 -148942.6364 298.7133 -0.8116 33.0548 556450.8989 -3.8618 -3.6038 PRESSURE: 412200 -233.87 -155.683 175.884 -54.3362 112.713 -63.6143 -44.0665 -60.8308 248.556 GPRESSURE: 412200 -160.601 -226.38 179.586 -43.5528 96.64 -48.4312 -80.7141 -102.25 296.067 PRESSAVG: 412200 -77.2077 -179.096 90.6155 -54.4744 -35.9428 43.5557 -87.7427 -4.82833 109.047 GPRESSAVG: 412200 -76.42 -168.65 80.6558 -60.1112 -39.0329 48.5582 -82.7646 -14.1249 110.765 TIMING: 412200 CPU: 1247.59, 0.00291392/step Wall: 1247.59, 0.00291392/step, 0.0710672 hours remaining, 207.949219 MB of memory in use. ENERGY: 412200 721.9708 2117.5422 1975.5849 105.2901 -205981.2783 17639.7956 103.2615 0.0000 34244.4519 -149073.3813 299.0653 -183317.8332 -148975.0048 299.1919 42.4664 77.3689 556026.6103 -1.3678 -1.5626 PRESSURE: 412240 -0.895961 -220.957 275.293 -217.352 -264.928 -15.8556 -27.9506 119.848 21.7706 GPRESSURE: 412240 31.7433 -181.401 212.245 -245.964 -201.132 137.085 91.1047 -38.7244 18.3237 PRESSAVG: 412240 -34.015 -89.5076 328.829 -46.7681 -114.196 -75.3274 78.9087 15.6722 227.233 GPRESSAVG: 412240 -41.2851 -103.325 353.203 -38.2958 -110.822 -89.8807 79.157 24.624 230.283 TIMING: 412240 CPU: 1247.7, 0.0029061/step Wall: 1247.7, 0.0029061/step, 0.0708442 hours remaining, 207.949219 MB of memory in use. ENERGY: 412240 721.9655 2143.2649 1985.0705 122.1849 -205969.3237 17525.4104 113.7328 0.0000 34239.8023 -149117.8925 299.0247 -183357.6948 -149010.3276 298.8324 -81.3510 -50.3548 555946.5967 26.3406 26.0584 PRESSURE: 412280 -92.6269 43.6137 258.095 -0.622319 -95.389 -89.808 -10.8685 86.6965 -39.4548 GPRESSURE: 412280 -102.055 29.8866 314.27 -11.8199 -45.3045 -129.511 -105.577 72.7821 17.5642 PRESSAVG: 412280 -92.4708 -85.8956 341.098 -109.901 -15.8985 -148.21 28.309 7.77759 123.14 GPRESSAVG: 412280 -89.0169 -75.8974 333.524 -108.894 -14.9896 -138.212 37.7853 -1.37883 118.405 TIMING: 412280 CPU: 1247.82, 0.00289897/step Wall: 1247.82, 0.00289897/step, 0.0706382 hours remaining, 207.949219 MB of memory in use. ENERGY: 412280 706.0924 2121.9755 2013.7583 123.4779 -205662.5137 17383.5131 105.7742 0.0000 34106.2289 -149101.6935 297.8582 -183207.9224 -149006.5113 298.3220 -75.8236 -43.2651 556095.7200 4.9237 4.7996 LDB: ============= START OF LOAD BALANCING ============== 1251.23 LDB: ============== END OF LOAD BALANCING =============== 1251.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1251.23 PRESSURE: 412320 -92.6566 -149.114 318.733 -202.6 -244.837 55.615 137.43 180.334 4.35811 GPRESSURE: 412320 -43.3255 -107.13 378.358 -202.547 -176.009 56.0469 78.5107 158.635 -19.1634 PRESSAVG: 412320 -174.011 -52.7268 275.897 -107.9 -40.8275 -74.1711 54.6678 86.8764 118.437 GPRESSAVG: 412320 -175.68 -55.3506 270.027 -111.074 -42.8206 -74.9611 52.5187 95.6176 122.613 TIMING: 412320 CPU: 1247.94, 0.00296389/step Wall: 1247.94, 0.00296389/step, 0.0721872 hours remaining, 207.519531 MB of memory in use. ENERGY: 412320 729.9327 2114.0263 1980.2018 116.3713 -205898.6779 17617.8298 110.9532 0.0000 34081.5648 -149147.7980 297.6428 -183229.3627 -149050.3922 298.5468 -111.0453 -79.4992 555466.1663 -32.1340 -31.9629 PRESSURE: 412360 -331.96 -19.768 -27.0339 -56.3191 -126.427 30.2401 -139.954 140.191 -68.253 GPRESSURE: 412360 -331.011 -78.8806 3.49312 -65.934 -53.6475 18.5185 -151.068 167.244 -26.9741 PRESSAVG: 412360 -30.3311 -41.6251 179.066 -82.3053 -56.5113 -39.1184 38.2391 73.195 24.0439 GPRESSAVG: 412360 -24.064 -47.2619 184.968 -86.0891 -59.6671 -35.7066 28.4368 59.1672 20.4996 TIMING: 412360 CPU: 1248.05, 0.00289554/step Wall: 1248.05, 0.00289553/step, 0.0704902 hours remaining, 207.519531 MB of memory in use. ENERGY: 412360 772.4708 2109.2482 1977.0072 106.9434 -206120.5242 17596.2610 112.8349 0.0000 34227.9784 -149217.7803 298.9214 -183445.7587 -149117.3796 298.7266 -175.5468 -137.2109 555358.4979 -20.9328 -21.0772 LDB: ============= START OF LOAD BALANCING ============== 1251.52 LDB: Largest compute 4827 load 0.028022 is 23.8% of average load 0.117836 LDB: Average compute 0.001716 is 1.5% of average load 0.117836 LDB: TIME 1251.52 LOAD: AVG 0.117836 MAX 0.162435 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.52 MB LDB: TIME 1251.52 LOAD: AVG 0.117836 MAX 0.162435 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.52 MB LDB: TIME 1251.52 LOAD: AVG 0.117836 MAX 0.162435 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.52 MB LDB: ============== END OF LOAD BALANCING =============== 1251.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1251.53 PRESSURE: 412400 66.526 -58.1561 225.378 -58.8026 257.575 -5.46878 104.845 134.095 32.0457 GPRESSURE: 412400 99.2319 -29.3613 334.882 -19.1722 256.345 -9.31817 87.3457 41.8961 101.537 PRESSAVG: 412400 -169.882 16.9741 230.48 -6.76573 -64.9792 50.3401 119.939 173.102 -20.4665 GPRESSAVG: 412400 -174.071 17.885 226.503 -7.50512 -61.0453 48.1085 122.902 180.533 -20.6577 TIMING: 412400 CPU: 1248.18, 0.00311214/step Wall: 1248.18, 0.00311215/step, 0.0757289 hours remaining, 208.683594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 412400 758.6630 2105.4869 1956.8365 114.7131 -206268.7099 17804.6762 103.0773 0.0000 34127.0448 -149298.2122 298.0400 -183425.2570 -149203.6617 298.2913 118.7154 152.3712 554581.1830 -85.1092 -85.2579 PRESSURE: 412440 82.3395 -73.4674 192.864 -94.0308 -234.901 -160.642 65.7097 -8.14915 104.112 GPRESSURE: 412440 96.7618 -76.0374 235.026 -79.2892 -203.999 -204.335 8.02406 57.592 168.058 PRESSAVG: 412440 102.409 39.8845 56.1191 32.4518 53.1928 -63.831 -64.7776 95.0789 -34.0319 GPRESSAVG: 412440 96.8399 35.6945 52.8527 38.345 52.7638 -64.8724 -57.4105 97.742 -27.913 TIMING: 412440 CPU: 1248.29, 0.00291096/step Wall: 1248.29, 0.00291095/step, 0.0708008 hours remaining, 208.886719 MB of memory in use. ENERGY: 412440 683.6328 2114.0558 1960.5855 107.9626 -206278.4171 17734.1482 118.8101 0.0000 34388.7277 -149170.4943 300.3253 -183559.2220 -149063.7113 299.8104 -16.1498 20.2734 554970.2075 40.5234 40.5636 PRESSURE: 412480 -182.406 -121.312 -185.238 -152.474 -52.0848 -66.7644 -188.999 -97.6777 -54.0234 GPRESSURE: 412480 -101.883 -101.747 -137.609 -120.936 -33.0652 -140.008 -235.204 -33.6809 -42.3943 PRESSAVG: 412480 -56.4669 -55.5314 57.7456 -77.2861 -32.6151 16.2875 -25.329 83.3555 18.1575 GPRESSAVG: 412480 -47.8023 -53.5976 63.6846 -76.2348 -34.6942 8.02305 -27.9244 84.4009 11.2148 TIMING: 412480 CPU: 1248.41, 0.0029132/step Wall: 1248.41, 0.00291321/step, 0.0708233 hours remaining, 208.886719 MB of memory in use. ENERGY: 412480 742.5780 2096.3406 1991.9056 115.7285 -205920.8380 17575.2550 116.6287 0.0000 34171.3847 -149111.0169 298.4272 -183282.4016 -149015.7866 298.8418 -96.1715 -59.1141 555333.4146 -23.6415 -23.7606 PRESSURE: 412520 9.86662 -107.471 -161.277 -149.364 -333.411 89.299 -97.5319 -11.755 -281.544 GPRESSURE: 412520 38.0058 -67.1921 -316.021 -128.168 -305.202 100.544 -56.0142 -3.55472 -235.457 PRESSAVG: 412520 118.136 -7.73128 -177.53 -47.2402 -171.813 -24.4234 -128.186 -94.3732 -67.2197 GPRESSAVG: 412520 118.876 -1.47585 -179.175 -52.9692 -172.461 -18.3438 -133.286 -104.764 -67.3203 TIMING: 412520 CPU: 1248.52, 0.00289417/step Wall: 1248.52, 0.00289417/step, 0.0703283 hours remaining, 208.886719 MB of memory in use. ENERGY: 412520 707.8318 2091.2879 1984.9883 121.7314 -205910.0803 17400.5956 110.6995 0.0000 34372.7749 -149120.1709 300.1860 -183492.9459 -149020.7563 299.4959 -201.6963 -167.5510 555372.6517 -40.2989 -40.3017 PRESSURE: 412560 318.035 -68.6564 -124.227 -114.482 -199.044 -7.40856 -103.254 -154.675 -168.819 GPRESSURE: 412560 326.91 -91.1364 -123.369 -122.467 -183.509 -45.273 -105.199 -66.2788 -91.2815 PRESSAVG: 412560 122.38 -98.6698 -33.3333 -150.226 -129.199 104.856 2.17706 -32.0992 -68.3714 GPRESSAVG: 412560 120.854 -93.5819 -31.4073 -152.845 -132.899 108.895 6.97826 -25.9902 -63.1695 TIMING: 412560 CPU: 1248.64, 0.0029355/step Wall: 1248.64, 0.0029355/step, 0.0713001 hours remaining, 208.886719 MB of memory in use. ENERGY: 412560 774.6600 2112.4128 1972.6975 108.1061 -206030.1277 17700.9882 105.8828 0.0000 34211.2597 -149044.1204 298.7754 -183255.3801 -148954.8945 299.6231 -16.6091 17.3734 555321.3005 -25.0633 -25.0713 PRESSURE: 412600 82.8291 -126.113 -175.061 -193.788 218.184 -38.4769 -161.631 -53.9265 215.279 GPRESSURE: 412600 95.4101 -138.054 -158.334 -163.896 274.563 -52.8797 -140.839 -5.58973 264.826 PRESSAVG: 412600 90.7422 -47.7231 -130.322 -102.124 91.7779 -61.7469 -112.559 -148.292 -26.5758 GPRESSAVG: 412600 93.5242 -49.8711 -131.172 -101.477 89.757 -66.7001 -113.298 -144.622 -26.2792 TIMING: 412600 CPU: 1248.76, 0.00288428/step Wall: 1248.76, 0.00288429/step, 0.0700241 hours remaining, 208.886719 MB of memory in use. ENERGY: 412600 744.0079 2094.9415 2005.2414 121.5955 -206084.7423 17816.5647 107.6126 0.0000 34196.4323 -148998.3464 298.6459 -183194.7787 -148909.8841 299.1569 172.0973 211.5996 554074.6585 51.9814 52.3340 PRESSURE: 412640 -28.1048 153.029 -1.78827 35.3331 -166.623 91.2585 9.00353 150.276 117.194 GPRESSURE: 412640 2.86042 146.018 58.0323 67.7926 -126.437 114.651 69.3665 160.003 142.187 PRESSAVG: 412640 32.6949 64.5129 -175.723 -20.4181 -244.611 4.47627 -158.276 25.1819 139.73 GPRESSAVG: 412640 30.1429 55.1133 -175.388 -15.713 -233.711 2.2172 -163.106 21.5653 131.678 TIMING: 412640 CPU: 1248.87, 0.00290754/step Wall: 1248.87, 0.00290754/step, 0.0705562 hours remaining, 209.007812 MB of memory in use. ENERGY: 412640 732.6792 2094.5118 1995.9044 107.3225 -206008.6015 17612.4156 118.5771 0.0000 34364.8949 -148982.2958 300.1172 -183347.1908 -148882.0330 298.8868 -25.8443 6.2032 554256.9671 -24.0619 -23.9632 PRESSURE: 412680 19.8075 336.366 229.361 222.121 290.123 -77.1159 229.998 43.3259 312.702 GPRESSURE: 412680 -17.4715 322.196 232.92 171.597 358.462 -76.2359 226.429 -10.9873 378.931 PRESSAVG: 412680 -26.4554 187.63 9.98916 62.6503 26.9815 -58.3544 5.7589 40.0347 -27.5265 GPRESSAVG: 412680 -32.2337 201.657 13.5903 60.0039 25.6103 -54.7003 6.9894 42.4858 -20.1497 TIMING: 412680 CPU: 1248.99, 0.00292002/step Wall: 1248.99, 0.00292002/step, 0.0708267 hours remaining, 209.007812 MB of memory in use. ENERGY: 412680 707.4275 2158.0923 1999.1637 118.4019 -206257.4149 17797.9508 114.0439 0.0000 34364.7324 -148997.6022 300.1158 -183362.3346 -148894.2166 300.1005 207.5441 239.9739 553558.9043 -9.0001 -8.9244 PRESSURE: 412720 -114.264 127.167 -53.1789 44.2589 47.8807 -238.843 -26.555 -144.694 -146.047 GPRESSURE: 412720 -50.8907 206.749 -36.1162 -15.6503 29.9501 -273.878 -34.4686 -124.692 -93.5473 PRESSAVG: 412720 -150.654 145.026 -59.7348 45.3614 147.751 -102.043 -29.7352 20.8155 114.352 GPRESSAVG: 412720 -146.412 136.394 -64.7498 48.7512 141.09 -103.163 -19.4861 24.3128 115.26 TIMING: 412720 CPU: 1249.11, 0.00291417/step Wall: 1249.11, 0.00291417/step, 0.0706525 hours remaining, 209.007812 MB of memory in use. ENERGY: 412720 737.8370 2087.9639 2011.4645 115.4436 -205760.6379 17430.1772 114.3783 0.0000 34242.4991 -149020.8743 299.0483 -183263.3734 -148922.0324 300.7253 -70.8102 -38.1626 554315.1590 37.1499 36.6458 PRESSURE: 412760 -142.899 14.7467 0.758141 17.9745 -12.1681 -104.389 43.2585 -80.5812 59.9732 GPRESSURE: 412760 -97.1756 -1.41763 3.8692 -47.3997 3.77234 -188.163 -28.0169 -35.7995 106.818 PRESSAVG: 412760 -67.6979 80.9675 -81.4095 45.6283 74.458 -98.5129 -40.9885 -40.8728 54.2089 GPRESSAVG: 412760 -66.1485 86.011 -74.2702 44.6732 75.3807 -99.3671 -50.7586 -42.1973 52.678 TIMING: 412760 CPU: 1249.22, 0.0028938/step Wall: 1249.22, 0.0028938/step, 0.0701265 hours remaining, 209.007812 MB of memory in use. ENERGY: 412760 702.4171 2135.6092 2009.7671 115.1194 -206181.7302 17691.1494 111.8566 0.0000 34394.1617 -149021.6496 300.3728 -183415.8113 -148924.4109 299.4520 -31.6980 4.4715 554447.5403 20.3230 20.6367 PRESSURE: 412800 -105.374 -73.0643 -66.3142 -37.0631 76.3252 236.78 -67.4545 104.609 313.189 GPRESSURE: 412800 31.4563 -33.972 -112.574 17.7917 28.3677 337.429 35.7003 110.97 325.332 PRESSAVG: 412800 -73.9693 28.4055 -39.4091 47.3549 -6.78168 89.4216 -11.9726 41.1956 81.5343 GPRESSAVG: 412800 -79.3016 19.322 -42.9763 52.6731 -2.51434 88.7512 -15.3776 37.2474 83.4474 TIMING: 412800 CPU: 1249.34, 0.00290924/step Wall: 1249.34, 0.00290924/step, 0.0704683 hours remaining, 209.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 412800 728.2806 2118.6872 1996.7940 118.6080 -206070.9733 17755.4912 111.7915 0.0000 34276.4837 -148964.8371 299.3451 -183241.3208 -148874.3560 300.1039 94.7134 128.3854 554882.9247 0.2611 0.5438 PRESSURE: 412840 -98.2965 -169.594 60.9533 -156.72 -279.94 129.318 8.56619 37.6786 -5.4681 GPRESSURE: 412840 -96.4361 -179.321 50.3469 -116.716 -185.734 104.258 -22.9866 95.367 7.62307 PRESSAVG: 412840 2.01462 -95.0249 0.455457 -60.7417 -67.0565 191.334 -46.0992 64.6298 20.2604 GPRESSAVG: 412840 0.751388 -88.6028 -14.3282 -65.3223 -65.6509 199.942 -38.2333 63.7568 21.9652 TIMING: 412840 CPU: 1249.45, 0.0028863/step Wall: 1249.45, 0.0028863/step, 0.0698804 hours remaining, 209.007812 MB of memory in use. ENERGY: 412840 741.4169 2104.9178 2011.7219 118.5647 -205811.2333 17456.1881 115.5341 0.0000 34298.3780 -148964.5119 299.5363 -183262.8898 -148857.6885 300.0855 -127.9015 -91.5158 555267.4047 -14.9272 -14.3114 PRESSURE: 412880 114.564 65.4303 -117.264 -3.04033 -163.898 -101.222 -51.572 -150.756 99.636 GPRESSURE: 412880 143.235 161.167 -75.3879 28.4367 -110.977 -76.4333 -87.1094 -79.8164 109.495 PRESSAVG: 412880 64.7764 -19.607 -25.6105 -53.709 -46.1638 -51.6574 -34.5196 -112.913 67.8285 GPRESSAVG: 412880 64.2361 -12.5847 -15.4818 -62.2719 -39.9098 -62.1904 -35.8656 -105.935 61.9839 TIMING: 412880 CPU: 1249.57, 0.00295067/step Wall: 1249.57, 0.00295067/step, 0.0714063 hours remaining, 209.007812 MB of memory in use. ENERGY: 412880 724.5001 2131.0321 1986.9851 125.9530 -205918.8413 17658.4457 114.1883 0.0000 34224.6498 -148953.0872 298.8924 -183177.7370 -148855.0651 299.4741 16.7675 47.2510 554771.7406 28.8137 28.7701 PRESSURE: 412920 -127.672 -59.0657 18.3646 -157.265 6.21816 -50.659 139.515 1.39136 -113.787 GPRESSURE: 412920 -141.591 -35.8671 10.8423 -27.246 46.894 -85.219 146.898 8.01598 -43.529 PRESSAVG: 412920 77.8306 -25.5957 -36.3452 -103.848 40.5934 -60.7032 61.7126 -57.3088 -80.6618 GPRESSAVG: 412920 88.8693 -32.0914 -35.6633 -90.4558 27.2894 -60.1512 59.6335 -64.236 -78.9528 TIMING: 412920 CPU: 1249.69, 0.00292455/step Wall: 1249.69, 0.00292455/step, 0.0707416 hours remaining, 209.007812 MB of memory in use. ENERGY: 412920 721.4341 2136.6517 2018.1344 120.8482 -205697.2713 17569.0262 113.1036 0.0000 34097.9490 -148920.1240 297.7859 -183018.0730 -148818.0380 298.6024 -78.4138 -46.0754 556082.9649 12.5874 12.4020 PRESSURE: 412960 223.942 88.1986 -93.8726 -25.0712 182.942 85.2029 27.0499 95.892 104.307 GPRESSURE: 412960 211.349 51.2792 -44.0368 -10.5757 225.989 208.867 41.5049 29.3146 174.301 PRESSAVG: 412960 -70.9562 95.9473 -125.573 -15.2627 50.5417 -85.8913 -1.13621 -56.4929 -88.5776 GPRESSAVG: 412960 -73.355 93.6413 -127.852 -13.0307 53.889 -83.0792 1.101 -51.1976 -91.0689 TIMING: 412960 CPU: 1249.81, 0.00296337/step Wall: 1249.81, 0.00296337/step, 0.0716477 hours remaining, 209.007812 MB of memory in use. ENERGY: 412960 701.1627 2096.5523 2000.7149 119.2748 -206261.8216 17926.0104 107.7819 0.0000 34370.7586 -148939.5660 300.1684 -183310.3245 -148838.0768 299.3940 170.3970 203.8798 555293.0280 -36.3307 -36.8450 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 413000 WRITING COORDINATES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 413000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 413000 102.669 224.485 -27.6837 108.565 94.5617 -19.8905 25.0497 28.1958 -95.9809 GPRESSURE: 413000 119.998 256.401 28.5244 62.9074 70.8715 -80.3022 68.5987 -66.4507 8.31185 PRESSAVG: 413000 62.5309 187.255 -68.817 72.3605 -10.7225 -36.3686 25.9365 -9.97366 15.2135 GPRESSAVG: 413000 60.1798 183.744 -65.9915 66.3969 -9.49328 -40.089 33.523 -19.8495 16.9048 TIMING: 413000 CPU: 1249.94, 0.00340984/step Wall: 1249.94, 0.00340984/step, 0.0824045 hours remaining, 209.132812 MB of memory in use. ENERGY: 413000 718.0534 2078.8997 2006.2441 112.9429 -206044.6653 17851.0389 126.0308 0.0000 34325.6422 -148825.8134 299.7744 -183151.4556 -148733.4186 299.3109 33.7501 66.3937 556176.3678 22.3406 22.5304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 413000 PRESSURE: 413040 -140.953 95.3036 117.186 3.38269 -110.812 30.1345 28.6382 60.5126 -412.068 GPRESSURE: 413040 -100.81 65.8617 62.6766 22.4291 -79.3693 27.4069 140.364 -26.8605 -380.256 PRESSAVG: 413040 -7.31213 81.3619 167.469 -25.1052 1.56493 -92.5561 159.991 -48.5076 -147.959 GPRESSAVG: 413040 -8.34434 79.8726 172.957 -24.8824 -3.7928 -90.5308 153.274 -38.8867 -142.427 TIMING: 413040 CPU: 1250.06, 0.0029872/step Wall: 1250.06, 0.00298719/step, 0.0721574 hours remaining, 209.132812 MB of memory in use. ENERGY: 413040 763.9688 2092.9252 1987.6434 119.4239 -206114.4962 17645.5581 130.1926 0.0000 34523.4052 -148851.3791 301.5015 -183374.7842 -148756.1266 299.2149 -221.2774 -186.8117 556785.8746 -51.2356 -51.5213 PRESSURE: 413080 -349.84 5.83044 166.446 15.1917 -85.0327 -42.7352 37.855 -37.3803 -112.599 GPRESSURE: 413080 -312.169 29.3207 127.746 -8.45672 -53.7786 -78.3781 92.2764 -69.8597 -85.5109 PRESSAVG: 413080 -59.8174 -0.442583 102.73 -32.867 93.2746 22.1325 -11.6464 31.1399 -17.8952 GPRESSAVG: 413080 -59.0415 1.61508 95.7694 -30.3371 93.3604 21.7977 -9.16678 28.1511 -19.6152 TIMING: 413080 CPU: 1250.18, 0.00293298/step Wall: 1250.18, 0.00293298/step, 0.0708152 hours remaining, 209.132812 MB of memory in use. ENERGY: 413080 719.5201 2143.5197 1998.6100 117.7956 -205910.9173 17715.9715 123.9999 0.0000 34204.2670 -148887.2336 298.7144 -183091.5005 -148790.7186 299.9876 -182.4904 -150.4863 556927.1071 5.1873 4.9012 PRESSURE: 413120 -124.28 16.3853 86.184 42.2625 -206.61 32.6282 -60.5105 35.8623 -245.739 GPRESSURE: 413120 -73.4581 13.7671 36.9135 83.549 -186.788 121.046 16.8891 -0.408528 -228.951 PRESSAVG: 413120 51.7279 57.1554 201.001 69.5222 5.04416 -44.2814 59.7083 -52.0287 46.46 GPRESSAVG: 413120 50.8453 58.2803 209.401 66.457 11.4402 -34.096 43.5319 -68.64 40.8163 TIMING: 413120 CPU: 1250.3, 0.00296658/step Wall: 1250.3, 0.00296658/step, 0.0715935 hours remaining, 209.132812 MB of memory in use. ENERGY: 413120 746.7917 2101.8744 1959.8985 110.8038 -205696.7169 17604.5820 108.6704 0.0000 34310.9526 -148753.1435 299.6461 -183064.0961 -148652.6554 299.3530 -192.2095 -163.0658 557686.1714 34.4107 34.3672 PRESSURE: 413160 -351.794 -87.66 61.4143 -59.8045 -17.3959 66.2004 -7.58748 93.0713 161.982 GPRESSURE: 413160 -340.142 -7.30495 52.7704 -117.317 15.3258 153.289 -64.2929 80.9597 211.112 PRESSAVG: 413160 20.2633 46.5227 113.347 80.3009 58.4564 146.691 -8.86713 173.233 -90.3689 GPRESSAVG: 413160 22.3802 46.7122 101.884 82.682 53.8038 140.319 4.79961 183.595 -88.4973 TIMING: 413160 CPU: 1250.42, 0.00300154/step Wall: 1250.42, 0.00300154/step, 0.0724039 hours remaining, 209.132812 MB of memory in use. ENERGY: 413160 741.4396 2135.8323 1989.9408 131.5813 -205852.6051 17613.7930 117.8767 0.0000 34441.9937 -148680.1475 300.7905 -183122.1413 -148584.3989 300.7524 -69.0693 -37.9014 558082.5693 -3.8830 -4.1044 PRESSURE: 413200 -153.372 -46.7103 -88.9695 -13.9101 158.019 122.128 -14.9019 86.693 86.891 GPRESSURE: 413200 -119.553 -41.3543 -95.5837 -36.4195 225.409 165.438 -46.0851 86.4623 65.8123 PRESSAVG: 413200 41.057 -16.5565 -11.9496 4.68589 62.0732 -64.3678 -13.8544 -75.4377 68.8573 GPRESSAVG: 413200 45.136 -18.333 -13.1495 -3.59711 55.4354 -56.7988 -18.4712 -83.98 71.3955 TIMING: 413200 CPU: 1250.54, 0.00293107/step Wall: 1250.54, 0.00293107/step, 0.0706713 hours remaining, 209.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 413200 717.5504 2134.4923 1998.0807 119.3663 -205913.1445 17715.1721 117.7739 0.0000 34399.4587 -148711.2501 300.4190 -183110.7088 -148614.6206 300.5962 30.5127 57.2228 558131.6982 57.3292 57.3223 PRESSURE: 413240 -66.1132 -243.465 -248.262 -263.806 -216.271 37.0007 -79.8739 57.8846 50.0656 GPRESSURE: 413240 -58.2016 -221.175 -277.543 -258.529 -152.929 65.8115 -176.073 -41.6225 69.4206 PRESSAVG: 413240 -23.7721 -74.6583 -250.07 -60.4416 -41.788 144.831 -126.804 128.366 16.2549 GPRESSAVG: 413240 -30.6398 -73.6973 -254.357 -58.4678 -32.5402 137.22 -117.667 128.687 13.8749 TIMING: 413240 CPU: 1250.65, 0.00290224/step Wall: 1250.65, 0.00290224/step, 0.069944 hours remaining, 209.132812 MB of memory in use. ENERGY: 413240 720.1259 2097.2719 2000.7215 126.1193 -205848.1997 17686.3725 105.3067 0.0000 34387.7569 -148724.5250 300.3168 -183112.2819 -148633.2270 300.5690 -77.4394 -47.2367 557887.4853 -16.4351 -16.4350 PRESSURE: 413280 140.536 19.4144 -117.19 -56.8506 182.75 -106.649 35.8629 -41.0903 99.8233 GPRESSURE: 413280 155.289 -70.2863 -84.569 -45.4256 235.81 -40.8895 -5.66912 -29.7358 128.287 PRESSAVG: 413280 -19.4983 -56.7351 -209.529 -113.481 -22.8363 -65.8706 -30.804 -8.81692 66.3959 GPRESSAVG: 413280 -23.8653 -63.3342 -196.364 -108.618 -21.8767 -69.3906 -37.1908 3.36358 69.4348 TIMING: 413280 CPU: 1250.77, 0.00294624/step Wall: 1250.77, 0.00294624/step, 0.0709716 hours remaining, 209.132812 MB of memory in use. ENERGY: 413280 696.4306 2110.0473 2020.7792 115.4120 -205914.9549 17832.7133 107.8341 0.0000 34357.2486 -148674.4898 300.0504 -183031.7384 -148573.4380 300.0632 141.0366 173.1288 557527.8275 8.0204 7.8976 PRESSURE: 413320 129.707 -66.2942 -37.7912 -150.648 -271.913 -153.654 43.4966 -60.5717 39.9157 GPRESSURE: 413320 120.209 -119.946 -14.6352 -103.29 -250.61 -159.388 50.7573 32.6022 131.222 PRESSAVG: 413320 26.0953 -34.4357 -20.0249 -119.245 -46.9797 -181.064 94.0599 -96.5643 -2.86262 GPRESSAVG: 413320 27.1803 -23.0991 -27.3045 -126.162 -45.5363 -176.654 97.6397 -98.8485 -6.17431 TIMING: 413320 CPU: 1250.89, 0.00293135/step Wall: 1250.89, 0.00293135/step, 0.0705804 hours remaining, 209.132812 MB of memory in use. ENERGY: 413320 730.8256 2114.0062 1973.8550 117.5238 -205903.4585 17857.2535 117.4042 0.0000 34345.8360 -148646.7541 299.9507 -182992.5902 -148553.1629 300.1658 -34.0967 0.2739 557999.9406 -7.9157 -8.1768 PRESSURE: 413360 73.8024 92.2208 152.48 54.059 179.928 -24.1108 138.538 14.5474 438.183 GPRESSURE: 413360 60.4793 48.8569 126.815 -4.07811 294.476 16.5161 162.434 -135.482 425.549 PRESSAVG: 413360 -48.2255 21.5043 79.7258 -45.5611 -14.9715 -55.1689 112.117 20.5035 100.932 GPRESSAVG: 413360 -50.1166 20.3206 81.9388 -50.5054 -14.8591 -55.7209 103.75 11.078 103.628 TIMING: 413360 CPU: 1251, 0.00288533/step Wall: 1251, 0.00288533/step, 0.0694403 hours remaining, 209.132812 MB of memory in use. ENERGY: 413360 690.4759 2123.6918 2017.8399 118.2920 -206054.9053 18037.3359 127.4567 0.0000 34353.7641 -148586.0491 300.0200 -182939.8132 -148489.0770 300.0643 230.6380 260.1680 557341.3646 12.5784 12.8840 PRESSURE: 413400 16.4339 -137.816 15.0464 -123.659 209.932 94.8941 -159.417 31.1895 89.4101 GPRESSURE: 413400 47.2662 -97.1232 157.284 -164.738 222.079 126.348 -161.487 -9.65187 143.567 PRESSAVG: 413400 -132.06 -111.77 77.3469 -112.815 177.392 -22.6891 -10.0561 -38.3857 150.944 GPRESSAVG: 413400 -121.875 -118.131 90.1828 -100.466 170.525 -19.756 -9.0056 -35.3311 146.989 TIMING: 413400 CPU: 1251.12, 0.00292058/step Wall: 1251.12, 0.00292058/step, 0.0702562 hours remaining, 209.132812 MB of memory in use. ENERGY: 413400 731.9853 2073.2998 2010.4807 114.5243 -205853.0329 17888.9910 118.5297 0.0000 34304.3822 -148610.8399 299.5887 -182915.2222 -148519.0911 299.6765 105.2585 137.6372 557828.2412 65.4250 65.2133 PRESSURE: 413440 182.184 -162.218 259.956 -98.527 83.3472 49.5368 37.235 -19.5117 -2.75527 GPRESSURE: 413440 214.411 -162.265 284.87 -34.7473 106.145 77.8257 54.7313 36.1949 30.0266 PRESSAVG: 413440 6.8012 -94.9161 235.56 -58.8418 99.7866 90.912 16.2551 26.6749 -49.6911 GPRESSAVG: 413440 2.1191 -84.5921 228.193 -65.4071 99.2764 80.5157 19.9901 38.545 -43.6771 TIMING: 413440 CPU: 1251.24, 0.00296189/step Wall: 1251.24, 0.00296189/step, 0.0712169 hours remaining, 209.132812 MB of memory in use. ENERGY: 413440 706.7558 2117.1265 1978.4294 116.1463 -205802.1106 17845.9634 113.6198 0.0000 34262.2137 -148661.8557 299.2204 -182924.0694 -148560.1353 299.0066 87.5919 116.8607 558019.1756 18.9656 19.2395 PRESSURE: 413480 43.8407 10.6278 144.71 62.0502 248.546 -171.204 -108.676 -212.348 338.491 GPRESSURE: 413480 89.0477 -104.973 144.195 119.295 279.608 -111.349 -75.7573 -281.793 357.784 PRESSAVG: 413480 -145.575 33.1567 234.434 101.431 197.683 -38.6313 -13.6223 -87.5642 -6.66045 GPRESSAVG: 413480 -141.345 22.9061 229.403 110.329 193.9 -31.1176 -7.39309 -85.2515 -7.08087 TIMING: 413480 CPU: 1251.36, 0.00292824/step Wall: 1251.36, 0.00292824/step, 0.0703754 hours remaining, 209.132812 MB of memory in use. ENERGY: 413480 720.9263 2128.2588 2006.6762 114.4825 -206046.3767 17977.4750 118.1373 0.0000 34341.0469 -148639.3737 299.9089 -182980.4206 -148550.4702 299.6607 210.2926 242.1463 557684.0688 15.1491 15.1579 PRESSURE: 413520 -0.520183 -29.0225 275.73 11.3276 251.958 -133.719 132.478 -99.5328 15.7901 GPRESSURE: 413520 60.2651 55.8037 233.854 -19.0904 224.959 -191.399 129.152 -47.6092 77.1902 PRESSAVG: 413520 -38.724 -7.94907 213.874 30.0581 19.4368 -0.0829526 6.24255 -14.7024 -42.1456 GPRESSAVG: 413520 -40.0552 -9.75656 212.27 25.0101 23.0794 -7.90609 0.441268 -22.1777 -44.8542 TIMING: 413520 CPU: 1251.47, 0.00290917/step Wall: 1251.47, 0.00290917/step, 0.0698846 hours remaining, 209.132812 MB of memory in use. ENERGY: 413520 755.6777 2080.1455 2009.4375 121.9264 -206072.9180 17909.8583 119.1047 0.0000 34378.2274 -148698.5406 300.2336 -183076.7680 -148607.2104 300.2504 89.0760 120.8046 557678.0759 -20.4776 -20.6100 PRESSURE: 413560 117.466 157.748 -1.89258 174.445 146.021 -59.5141 63.2336 41.659 321.558 GPRESSURE: 413560 158.822 78.0054 -69.822 168.053 196.629 75.0039 115.435 -27.4908 337.449 PRESSAVG: 413560 -36.1668 58.9384 158.435 86.4997 77.1741 -43.572 128.33 29.3074 44.2839 GPRESSAVG: 413560 -44.3052 60.0178 161.722 86.1738 80.61 -40.0882 127.112 23.4051 48.2606 TIMING: 413560 CPU: 1251.59, 0.00297788/step Wall: 1251.59, 0.00297788/step, 0.0715021 hours remaining, 209.132812 MB of memory in use. ENERGY: 413560 703.4934 2089.2489 1980.7055 115.2307 -206232.7351 18073.1000 117.6737 0.0000 34437.0152 -148716.2677 300.7470 -183153.2829 -148617.3988 300.4399 195.0151 230.9670 557612.5776 28.4304 28.1885 PRESSURE: 413600 -196.756 3.55453 -201.535 -27.0993 -385.127 -244.341 -14.1901 -151.335 2.95052 GPRESSURE: 413600 -102.715 -70.7334 -182.49 -33.8618 -356.607 -201.349 -77.7838 -108.234 -23.8749 PRESSAVG: 413600 -102.292 -60.766 -110.056 -71.9546 -124.757 -203.804 12.1481 -95.7731 184.596 GPRESSAVG: 413600 -97.972 -54.3787 -110.96 -71.1995 -128.463 -211.646 8.61923 -73.0718 183.36 TIMING: 413600 CPU: 1251.71, 0.0029834/step Wall: 1251.71, 0.0029834/step, 0.0716017 hours remaining, 209.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 413600 749.1480 2098.5148 1981.3354 125.1329 -205583.4629 17489.5219 125.3811 0.0000 34194.6573 -148819.7714 298.6304 -183014.4288 -148724.4869 300.0339 -192.9775 -161.0653 558467.1304 -14.1511 -14.3583 PRESSURE: 413640 -229.661 124.527 -288.434 97.9592 -154.681 -171.099 5.0566 -46.3641 -49.2166 GPRESSURE: 413640 -212.454 46.097 -231.155 38.8169 -100.708 -210.766 -79.0032 -50.3308 -14.4357 PRESSAVG: 413640 40.5546 67.3933 -297.051 33.4524 -74.4028 -163.865 -40.4999 -82.3118 -29.4449 GPRESSAVG: 413640 42.344 66.3415 -292.063 35.8311 -66.7728 -153.219 -39.2426 -96.3969 -37.7876 TIMING: 413640 CPU: 1251.83, 0.00292917/step Wall: 1251.83, 0.00292917/step, 0.0702675 hours remaining, 209.132812 MB of memory in use. ENERGY: 413640 758.7331 2072.9143 1999.7070 120.4245 -205887.3325 17718.2396 133.7068 0.0000 34256.3059 -148827.3012 299.1688 -183083.6072 -148727.4896 299.2525 -144.5195 -109.1990 558772.0832 -21.0977 -20.7388 PRESSURE: 413680 419.657 25.599 -315.407 -4.7703 199.644 -85.6021 -90.1135 99.0939 -336.27 GPRESSURE: 413680 350.654 67.9578 -270.029 12.4914 249.796 -72.3116 -96.3153 98.0877 -233.18 PRESSAVG: 413680 115.311 60.3146 -326.56 40.1522 59.699 -95.2403 -48.436 79.2648 -185.628 GPRESSAVG: 413680 112.957 59.3585 -329.82 37.0687 54.0797 -94.5365 -53.2548 68.6611 -177.511 TIMING: 413680 CPU: 1251.95, 0.00294145/step Wall: 1251.95, 0.00294145/step, 0.0705295 hours remaining, 209.132812 MB of memory in use. ENERGY: 413680 756.7082 2074.1953 1984.9947 133.2624 -206433.2564 18128.7575 122.3118 0.0000 34391.3768 -148841.6498 300.3484 -183233.0266 -148740.4883 299.6988 94.3438 122.4232 559086.1388 -3.5394 -3.4915 PRESSURE: 413720 -121.226 18.8388 47.3139 -9.67203 -26.1834 -3.39061 84.8301 113.556 -265.48 GPRESSURE: 413720 -93.9596 11.5058 63.6092 -44.1599 -2.2333 21.323 137.349 122.026 -210.781 PRESSAVG: 413720 131.767 95.7375 -148.778 70.7519 154.757 -49.7956 -27.4462 90.4777 -362.061 GPRESSAVG: 413720 139.948 89.5624 -155.073 78.2264 152.782 -62.3259 -23.2489 115.139 -367.576 TIMING: 413720 CPU: 1252.06, 0.00296162/step Wall: 1252.06, 0.00296162/step, 0.0709803 hours remaining, 209.132812 MB of memory in use. ENERGY: 413720 753.4229 2004.7095 1975.9700 127.1978 -205997.0037 17942.8120 110.9592 0.0000 34293.4272 -148788.5051 299.4930 -183081.9323 -148686.1381 299.9646 -137.6298 -102.3247 560202.8627 -25.1787 -24.9486 PRESSURE: 413760 47.7775 18.5386 96.5885 -9.75813 -127.573 103.38 67.0289 222.265 -98.9359 GPRESSURE: 413760 78.1193 25.9519 53.295 -39.0795 -57.951 45.4617 105.808 259.369 -121.724 PRESSAVG: 413760 -8.16695 -28.8483 -31.8667 -68.9714 68.8196 82.6433 -32.5362 212.081 -103.329 GPRESSAVG: 413760 -15.6626 -30.6064 -15.9732 -75.4875 74.7344 89.9825 -31.1933 199.344 -102.314 TIMING: 413760 CPU: 1252.18, 0.00298665/step Wall: 1252.18, 0.00298665/step, 0.0715468 hours remaining, 209.132812 MB of memory in use. ENERGY: 413760 712.8320 2034.6581 1985.9812 113.1368 -206032.0445 17915.8662 116.0428 0.0000 34331.5680 -148821.9592 299.8261 -183153.5272 -148729.4309 299.8055 -59.5771 -33.8520 560146.4794 -14.2254 -14.4140 PRESSURE: 413800 -156.064 114.028 201.848 124.488 -64.7538 -29.636 125.601 -102.851 -181.083 GPRESSURE: 413800 -75.9805 169.736 145.736 133.055 -46.073 -65.5897 127.795 -82.6077 -169.317 PRESSAVG: 413800 88.1837 -10.4866 65.8699 -19.1328 -62.6986 37.292 5.18694 73.3788 -36.4621 GPRESSAVG: 413800 91.3059 1.45187 58.4961 -18.5999 -67.7254 39.7536 3.12308 81.4557 -33.4695 TIMING: 413800 CPU: 1252.3, 0.00295044/step Wall: 1252.3, 0.00295044/step, 0.0706467 hours remaining, 209.132812 MB of memory in use. ENERGY: 413800 719.0254 2099.2573 1988.3105 110.9583 -205978.9583 17723.7003 113.3163 0.0000 34364.0517 -148860.3386 300.1098 -183224.3903 -148766.1841 299.5898 -133.9670 -97.1233 560257.2766 -3.6590 -3.2963 PRESSURE: 413840 156.555 11.1753 209.735 -0.800123 -158.11 112.592 12.0696 -26.6129 85.9531 GPRESSURE: 413840 144.661 -88.7753 195.685 59.4379 -98.1771 54.0212 78.7435 -38.1298 130.168 PRESSAVG: 413840 162.652 172.736 142.392 169.25 -106.528 125.623 1.23385 3.80336 -20.7608 GPRESSAVG: 413840 162.304 170.775 129.539 167.325 -108.931 119.905 12.2171 -5.36474 -17.8243 TIMING: 413840 CPU: 1252.42, 0.0029708/step Wall: 1252.42, 0.0029708/step, 0.0711011 hours remaining, 209.132812 MB of memory in use. ENERGY: 413840 741.3069 2062.9588 1989.5417 107.7758 -206190.6499 18066.9455 114.5745 0.0000 34189.7382 -148917.8085 298.5875 -183107.5467 -148819.5477 299.4425 28.1327 58.8841 560061.0400 11.7876 11.8495 PRESSURE: 413880 -11.7625 -28.121 -59.5183 -9.95445 -1.42151 -56.3139 -233.615 -137.899 265.428 GPRESSURE: 413880 120.862 64.3323 -105.002 -13.6903 -47.8092 -63.319 -237.985 -89.2274 276.48 PRESSAVG: 413880 36.029 -57.4541 142.97 -46.1417 -87.8736 76.8232 -50.6726 -51.3999 91.5212 GPRESSAVG: 413880 37.7847 -56.4929 155.679 -38.5288 -87.1956 89.4307 -62.3918 -61.7764 89.4866 TIMING: 413880 CPU: 1252.54, 0.00295664/step Wall: 1252.54, 0.00295664/step, 0.0707295 hours remaining, 209.132812 MB of memory in use. ENERGY: 413880 711.8917 2080.0267 2002.7440 117.2301 -205978.9967 17859.6733 119.4768 0.0000 34176.8418 -148911.1124 298.4749 -183087.9542 -148821.4858 298.7689 84.0815 116.5108 560647.9245 13.2255 13.3586 PRESSURE: 413920 115.046 -3.94685 132.396 -51.7557 41.2779 134.228 69.1868 106.91 89.9315 GPRESSURE: 413920 110.517 -7.06221 129.592 -54.3619 75.6901 130.911 90.6245 54.2973 157.634 PRESSAVG: 413920 -144.39 -22.8937 34.9461 -41.4926 -86.5913 78.8361 -88.331 33.1005 103.006 GPRESSAVG: 413920 -149.467 -25.6459 41.3575 -45.5834 -82.4233 66.8525 -89.0546 42.4655 104.069 TIMING: 413920 CPU: 1252.66, 0.00296171/step Wall: 1252.66, 0.00296171/step, 0.0708178 hours remaining, 209.132812 MB of memory in use. ENERGY: 413920 776.3471 2080.2890 2000.5072 125.4115 -206435.4166 18106.5451 122.3230 0.0000 34310.4967 -148913.4971 299.6421 -183223.9938 -148815.0458 299.4780 82.0851 114.6138 558682.0163 -42.6586 -42.6073 PRESSURE: 413960 24.6105 248.973 19.1021 174.909 120.719 -92.5607 7.30047 -14.0641 95.1552 GPRESSURE: 413960 81.9423 297.348 76.3979 130.523 145.931 -113.117 -23.6481 -23.2829 124.249 PRESSAVG: 413960 50.7116 89.2128 107.318 35.0106 -19.6765 99.6904 94.1924 111.421 -21.7785 GPRESSAVG: 413960 55.3623 96.0851 102.973 26.5549 -18.8442 98.4703 105.67 117.537 -26.7228 TIMING: 413960 CPU: 1252.78, 0.00300786/step Wall: 1252.78, 0.00300786/step, 0.0718879 hours remaining, 209.132812 MB of memory in use. ENERGY: 413960 714.0568 2082.1887 1977.2304 98.1403 -206168.1965 17977.9854 115.8460 0.0000 34267.4976 -148935.2513 299.2666 -183202.7488 -148842.7984 299.4496 80.1615 117.3740 559027.1743 3.0855 3.2651 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 414000 WRITING COORDINATES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 414000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 414000 40.9098 105.161 51.3296 45.4002 -27.7458 -165.586 51.9729 4.08455 72.3439 GPRESSURE: 414000 24.4914 105.873 83.8323 38.0158 -3.20081 -181.947 79.2017 29.6801 167.651 PRESSAVG: 414000 -22.5042 88.1816 -0.0840403 16.3837 -81.8801 -157.516 -17.3312 -18.5067 -42.5375 GPRESSAVG: 414000 -31.3847 83.01 2.22114 23.5351 -80.153 -146.894 -26.8101 -16.1635 -36.0259 TIMING: 414000 CPU: 1252.95, 0.00433157/step Wall: 1252.95, 0.00433157/step, 0.103476 hours remaining, 209.132812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 414000 744.5012 2044.9593 1991.2944 104.4128 -206264.3836 18093.4487 104.4944 0.0000 34237.7812 -148943.4916 299.0071 -183181.2728 -148838.2389 299.7070 28.5026 62.9805 557850.6949 -48.9740 -49.1879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 414000 PRESSURE: 414040 223.656 57.0254 -14.8094 35.2889 363.365 57.5944 -59.9607 196.723 262.814 GPRESSURE: 414040 264.771 81.6219 -16.2468 -60.6429 363.797 43.7666 -56.9477 130.943 320.401 PRESSAVG: 414040 30.6986 112.98 103.717 65.8398 174.08 0.206917 91.9311 166.111 -35.4455 GPRESSAVG: 414040 37.5668 116.081 96.3526 69.5484 169.817 -4.46151 94.2339 157.007 -38.1496 TIMING: 414040 CPU: 1253.07, 0.00303346/step Wall: 1253.07, 0.00303347/step, 0.0724324 hours remaining, 209.132812 MB of memory in use. ENERGY: 414040 725.1128 2027.4644 1982.7018 106.3192 -206481.2139 18188.2371 109.2761 0.0000 34283.5763 -149058.5262 299.4070 -183342.1025 -148965.2220 299.0016 283.2780 316.3229 556973.1629 56.4442 56.4113 PRESSURE: 414080 -15.669 244.522 -55.3277 269.49 -212.007 60.5376 -4.19451 98.9176 178.093 GPRESSURE: 414080 7.42635 198.221 29.7952 311.071 -168.788 72.8658 -74.746 86.6504 204.996 PRESSAVG: 414080 -6.31715 164.685 -61.2525 172.658 -30.9939 -9.08049 -59.2711 85.7197 57.8035 GPRESSAVG: 414080 -4.2976 152.871 -51.2776 178.523 -30.0999 -10.2619 -59.7426 87.8896 54.9016 TIMING: 414080 CPU: 1253.19, 0.00292908/step Wall: 1253.19, 0.00292908/step, 0.0699075 hours remaining, 209.132812 MB of memory in use. ENERGY: 414080 740.5879 2031.1849 1975.9202 117.5667 -206044.9009 17741.4783 108.7159 0.0000 34201.7609 -149127.6861 298.6925 -183329.4471 -149033.7462 298.3867 -16.5277 14.5448 557556.0445 6.8308 6.8347 PRESSURE: 414120 -159.349 -98.7196 -6.42595 -6.63501 -290.142 216.252 72.1713 121.576 -211.763 GPRESSURE: 414120 -59.0704 -94.262 2.65386 41.5631 -304.722 182.138 41.5077 190.496 -192.942 PRESSAVG: 414120 -29.2333 -39.4759 -83.022 24.6383 -63.9404 87.466 -21.7555 57.387 -13.3547 GPRESSAVG: 414120 -33.9007 -26.8612 -85.9691 19.3582 -64.8269 90.5305 -26.2396 55.0107 -6.95668 TIMING: 414120 CPU: 1253.31, 0.00298405/step Wall: 1253.31, 0.00298404/step, 0.071186 hours remaining, 209.132812 MB of memory in use. ENERGY: 414120 736.0894 2048.8974 2000.9586 115.3561 -206024.7372 17657.0990 121.9529 0.0000 34244.8435 -149099.5403 299.0687 -183344.3838 -149002.6395 298.8692 -220.4179 -185.5781 558148.8263 -35.5095 -35.2281 PRESSURE: 414160 96.0725 -154.956 -71.4691 -93.0649 1.25571 149.433 29.446 23.0638 177.15 GPRESSURE: 414160 166.787 -182.944 -40.6578 -94.4097 -6.07286 238.778 27.3441 33.0231 206.566 PRESSAVG: 414160 44.1721 -20.3963 -34.3662 54.9641 -118.272 190.984 70.3396 65.5845 -10.1492 GPRESSAVG: 414160 43.3721 -30.9882 -40.3796 44.4664 -115.621 183.588 83.2141 65.039 -11.7626 TIMING: 414160 CPU: 1253.43, 0.00294405/step Wall: 1253.43, 0.00294405/step, 0.0701993 hours remaining, 209.132812 MB of memory in use. ENERGY: 414160 807.6618 2035.0302 1997.8222 113.5993 -206569.3013 18193.6304 119.1892 0.0000 34225.9977 -149076.3704 298.9042 -183302.3681 -148985.5101 299.6522 91.4928 122.4265 556708.6129 -28.0831 -28.0038 PRESSURE: 414200 269.7 -102.478 71.2667 -48.2078 -159.169 -35.1794 104.856 -107.088 174.392 GPRESSURE: 414200 326.711 -165.176 110.557 46.7162 -141.087 88.8248 42.9341 -170.07 195.339 PRESSAVG: 414200 -14.5438 -28.6814 38.5379 28.8906 -54.7809 99.9084 113.721 3.38409 27.6925 GPRESSAVG: 414200 -7.83571 -27.039 43.8732 36.163 -54.6585 104.26 111.991 -0.438056 21.9689 TIMING: 414200 CPU: 1253.55, 0.00296664/step Wall: 1253.55, 0.00296664/step, 0.0707049 hours remaining, 209.132812 MB of memory in use. ENERGY: 414200 731.6364 2074.7365 1975.0851 117.6899 -206419.1854 18087.8883 125.1906 0.0000 34317.1850 -148989.7735 299.7005 -183306.9585 -148893.5731 299.5527 94.9744 126.9875 556782.7230 -13.8774 -13.5085 PRESSURE: 414240 138.411 -111.703 196.492 -74.5564 -280.708 25.3865 192.392 -83.9964 243.856 GPRESSURE: 414240 136.393 -127.653 197.081 -44.2275 -225.408 56.5639 287.16 -118.122 299.025 PRESSAVG: 414240 85.1566 -97.076 39.2616 -40.7568 -197.83 114.715 45.0313 22.2954 82.8645 GPRESSAVG: 414240 82.1278 -98.9008 39.0819 -39.82 -192.077 118.165 39.6547 19.0703 81.9094 TIMING: 414240 CPU: 1253.66, 0.00290042/step Wall: 1253.66, 0.00290042/step, 0.0690945 hours remaining, 209.191406 MB of memory in use. ENERGY: 414240 735.8068 2078.6834 1986.6181 114.0976 -206295.6341 17912.7015 126.2955 0.0000 34301.8733 -149039.5579 299.5668 -183341.4312 -148942.0095 299.5508 33.8531 70.0035 556894.3694 -9.9364 -9.3467 PRESSURE: 414280 -3.4567 170.998 138.274 154.614 -89.3144 13.7976 57.0028 47.217 -15.2867 GPRESSURE: 414280 31.9896 112.654 110.312 184.904 -32.6067 66.3811 56.4821 98.7865 -4.34939 PRESSAVG: 414280 31.6895 -73.4972 88.5695 -59.639 4.38774 -96.3589 52.4723 -143.31 37.138 GPRESSAVG: 414280 28.2485 -69.3445 91.8637 -60.138 5.96305 -98.2856 45.7875 -125.805 37.5075 TIMING: 414280 CPU: 1253.78, 0.00289953/step Wall: 1253.78, 0.00289953/step, 0.069041 hours remaining, 209.191406 MB of memory in use. ENERGY: 414280 748.7532 2081.8698 1984.1720 113.6198 -206395.7426 17909.7488 115.1348 0.0000 34444.3577 -148998.0863 300.8111 -183442.4440 -148891.1802 300.4355 -36.0193 -1.6555 557654.7553 24.4051 23.9063 PRESSURE: 414320 -96.4837 43.9499 296.385 13.5124 -83.9801 175.744 165.553 188.62 -106.214 GPRESSURE: 414320 -64.753 -2.33346 222.691 17.0226 -73.5527 89.7373 222.953 154.92 -36 PRESSAVG: 414320 98.8083 23.7809 145.103 -11.7331 -64.2401 40.2164 24.3338 68.0652 -107.572 GPRESSAVG: 414320 97.9179 21.2991 146.304 -4.33029 -71.1358 40.4421 24.7724 56.4462 -98.5276 TIMING: 414320 CPU: 1253.89, 0.00290364/step Wall: 1253.89, 0.00290364/step, 0.0691066 hours remaining, 209.191406 MB of memory in use. ENERGY: 414320 777.1400 2112.1093 1985.4236 112.9887 -206305.6278 17939.2423 106.8556 0.0000 34198.6398 -149073.2286 298.6652 -183271.8683 -148965.3355 299.5429 -95.5594 -58.1019 558331.4358 -24.3345 -23.9151 PRESSURE: 414360 -109.645 107.023 129.067 90.8419 312.931 -24.2357 57.3971 49.7905 134.77 GPRESSURE: 414360 20.9999 125.123 71.8035 35.7827 336.729 39.093 42.0029 -13.762 79.942 PRESSAVG: 414360 -29.1521 60.8225 155.688 51.4081 4.22786 93.9653 54.7709 138.334 -35.2734 GPRESSAVG: 414360 -24.737 70.0173 144.948 37.5319 3.06238 101.19 64.7924 126.378 -38.8756 TIMING: 414360 CPU: 1254.01, 0.00289098/step Wall: 1254.01, 0.00289098/step, 0.0687732 hours remaining, 209.191406 MB of memory in use. ENERGY: 414360 763.8285 2066.9588 1994.0774 116.4324 -206252.5033 17869.0949 114.0086 0.0000 34186.2753 -149141.8274 298.5572 -183328.1027 -149042.9033 298.2172 112.6852 145.8902 557297.1547 -20.0659 -20.1834 PRESSURE: 414400 52.3818 171.908 105.241 150.021 -91.5818 -24.5699 73.7383 84.2824 67.1016 GPRESSURE: 414400 144.856 164.495 49.1357 122.627 -63.8446 87.3302 65.343 19.4143 53.0732 PRESSAVG: 414400 24.8413 125.346 132.016 98.2944 116.874 -30.6786 74.5269 62.8749 -101.979 GPRESSAVG: 414400 20.5838 110.286 132.355 103.503 121.041 -28.4173 64.1914 65.3665 -99.735 TIMING: 414400 CPU: 1254.13, 0.00289623/step Wall: 1254.13, 0.00289623/step, 0.0688659 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 414400 701.7122 2065.7289 1986.8436 98.7444 -206451.6436 17941.1755 124.3025 0.0000 34385.6601 -149147.4763 300.2985 -183533.1364 -149050.9458 298.6979 9.3005 44.6947 556746.1292 13.2455 13.9632 PRESSURE: 414440 -310.353 -64.7586 -99.2655 -77.2869 -80.9639 -260.755 27.7474 -174.3 121.482 GPRESSURE: 414440 -276.544 -59.6865 -128.326 19.4635 -70.5928 -335.914 92.7625 -42.9273 174.438 PRESSAVG: 414440 -86.6901 138.382 14.6161 122.544 7.50802 -191.568 74.2038 -93.0237 144.185 GPRESSAVG: 414440 -85.6517 145.25 12.5987 119.75 7.6115 -190.668 79.5156 -84.0627 144.403 TIMING: 414440 CPU: 1254.24, 0.0029084/step Wall: 1254.24, 0.0029084/step, 0.0691229 hours remaining, 209.191406 MB of memory in use. ENERGY: 414440 760.9487 2081.4609 1990.2681 109.6905 -206129.1955 17833.1140 130.0544 0.0000 34014.6818 -149208.9770 297.0587 -183223.6588 -149109.1639 298.9318 -89.9450 -57.5662 556710.6231 21.6676 22.1209 PRESSURE: 414480 -301.725 194.907 -132.761 202.383 -449.569 -68.5 -8.29944 -99.0062 60.2127 GPRESSURE: 414480 -257.166 181.612 -139.246 162.828 -381.962 -36.314 1.05766 -130.607 49.7838 PRESSAVG: 414480 -89.744 -35.3912 -115.972 -33.3754 -170.681 -29.1454 22.4717 -4.64632 209.378 GPRESSAVG: 414480 -84.3304 -32.1013 -110.03 -47.9352 -171.894 -33.3995 26.7615 -7.31218 206.263 TIMING: 414480 CPU: 1254.36, 0.00290058/step Wall: 1254.36, 0.00290058/step, 0.0689049 hours remaining, 209.261719 MB of memory in use. ENERGY: 414480 736.4085 2101.1281 1990.3583 115.5079 -206276.7690 17568.2650 120.4547 0.0000 34443.4476 -149201.1989 300.8032 -183644.6465 -149107.4963 298.0523 -230.3605 -196.4484 556757.5951 -17.0157 -16.6537 PRESSURE: 414520 -250.237 -9.57207 100.194 -66.9621 -120.415 11.8561 211.627 8.9761 -74.4817 GPRESSURE: 414520 -212.776 -40.9587 48.7877 -103.108 -30.9259 32.0441 312.388 7.18148 -93.6304 PRESSAVG: 414520 -129.982 8.67391 -18.2094 -16.2118 -39.3682 -25.9818 98.031 -38.7222 135.963 GPRESSAVG: 414520 -131.415 17.1967 -18.6612 -9.00353 -42.4726 -39.6558 99.5066 -34.4871 139.873 TIMING: 414520 CPU: 1254.47, 0.0029255/step Wall: 1254.47, 0.0029255/step, 0.0694643 hours remaining, 209.261719 MB of memory in use. ENERGY: 414520 742.9204 2080.0973 1983.8875 120.8214 -205964.8738 17603.9729 104.9512 0.0000 34239.0057 -149089.2175 299.0178 -183328.2232 -148986.1527 299.3476 -148.3780 -112.4439 557110.4381 -11.1290 -11.3380 PRESSURE: 414560 -82.9835 -6.23273 -89.4792 -64.938 -1.75019 91.6089 9.77455 105.664 13.5684 GPRESSURE: 414560 4.10702 17.1341 -87.9645 -80.2741 4.01163 181.058 60.0861 86.0259 22.5259 PRESSAVG: 414560 -66.929 -15.7301 -109.315 -68.4089 -32.7153 136.83 -8.02048 126.101 53.5156 GPRESSAVG: 414560 -64.359 -14.8105 -108.361 -65.7197 -34.7089 140.35 -16.6126 131.754 53.2298 TIMING: 414560 CPU: 1254.59, 0.00294125/step Wall: 1254.59, 0.00294125/step, 0.0698057 hours remaining, 209.261719 MB of memory in use. ENERGY: 414560 724.6381 2073.3708 1998.9011 124.1804 -206006.0066 17693.4294 105.8273 0.0000 34205.5911 -149080.0685 298.7259 -183285.6596 -148983.3804 299.1266 -23.7218 10.2149 556854.4126 -15.3762 -15.2794 PRESSURE: 414600 125.447 -124.223 -251.637 -162.316 281.747 2.99338 -196.916 16.4151 133.845 GPRESSURE: 414600 87.4879 -105.799 -233.191 -113.099 286.572 0.0707798 -163.776 20.3507 277.791 PRESSAVG: 414600 -46.557 -67.6864 -121.609 -114.563 18.695 44.4671 -48.5632 71.4887 66.2604 GPRESSAVG: 414600 -52.9874 -74.0619 -114.46 -106.95 22.2033 47.7438 -42.6098 67.2363 67.8298 TIMING: 414600 CPU: 1254.71, 0.00290402/step Wall: 1254.71, 0.00290402/step, 0.0688898 hours remaining, 209.261719 MB of memory in use. ENERGY: 414600 720.0088 2049.5912 1974.9825 101.0023 -206393.9794 18139.0518 107.2328 0.0000 34254.9913 -149047.1186 299.1574 -183302.1099 -148957.7812 299.2522 180.3464 217.2840 556910.9950 12.7995 12.3486 PRESSURE: 414640 -62.6478 43.3425 -121.23 23.0888 -223.644 -38.9215 -191.306 27.7781 55.788 GPRESSURE: 414640 11.4867 12.5851 -101.41 20.675 -179.253 -5.97522 -158.212 25.8625 33.1126 PRESSAVG: 414640 45.5596 54.0425 -68.8998 18.4127 -6.34839 -98.1541 -58.7915 -59.1523 -7.79847 GPRESSAVG: 414640 47.6655 54.6622 -81.7663 12.6379 -7.48149 -86.6047 -61.9233 -65.3583 -8.6116 TIMING: 414640 CPU: 1254.82, 0.00291225/step Wall: 1254.82, 0.00291224/step, 0.0690524 hours remaining, 209.261719 MB of memory in use. ENERGY: 414640 744.8893 2023.6026 1999.3372 118.1698 -206199.6158 17767.5332 113.7578 0.0000 34263.0886 -149169.2373 299.2281 -183432.3258 -149079.2594 298.2436 -76.8348 -44.8846 557681.1402 10.4709 10.5241 PRESSURE: 414680 30.4975 90.3105 52.6813 58.3562 146.257 76.689 -142.702 108.683 237.995 GPRESSURE: 414680 62.5491 134.793 10.3135 99.5045 204.968 66.5378 -158.148 75.0826 259.026 PRESSAVG: 414680 -0.00791682 20.0356 -21.244 -6.19795 30.426 98.9599 -181.088 155.177 43.3142 GPRESSAVG: 414680 -2.63574 14.4607 -25.7561 7.78589 32.1977 88.7824 -176.829 155.152 43.5165 TIMING: 414680 CPU: 1254.94, 0.00292703/step Wall: 1254.94, 0.00292704/step, 0.0693708 hours remaining, 209.261719 MB of memory in use. ENERGY: 414680 712.5037 2090.8863 1990.3029 109.7764 -206441.7092 18048.9261 110.1916 0.0000 34253.2579 -149125.8642 299.1422 -183379.1221 -149023.1354 298.7154 138.2500 175.5143 558019.5557 24.5774 24.3595 PRESSURE: 414720 -358.948 -156.081 48.9405 -276.057 26.9916 175.03 -68.7496 106.443 146.402 GPRESSURE: 414720 -330.382 -134.845 32.3837 -303.233 60.4165 183.98 -128.694 -1.75917 174.496 PRESSAVG: 414720 -190.712 86.6778 -4.0345 21.6435 21.2919 -10.4329 -148.857 -26.9845 150.055 GPRESSAVG: 414720 -192.769 84.2122 13.0576 24.8915 18.907 -16.6344 -155.54 -19.8963 153.799 TIMING: 414720 CPU: 1255.06, 0.0028815/step Wall: 1255.06, 0.0028815/step, 0.0682596 hours remaining, 209.261719 MB of memory in use. ENERGY: 414720 762.2061 2073.0457 1973.9583 109.0720 -206016.6593 17716.4414 111.9120 0.0000 34178.6394 -149091.3845 298.4906 -183270.0239 -148996.2194 297.8381 -61.8516 -31.8229 557365.0927 -6.4550 -6.6876 PRESSURE: 414760 -220.166 -38.8755 48.5441 -149.43 -162.202 111.069 -38.7338 -0.0720016 -67.2243 GPRESSURE: 414760 -204.886 -23.0473 13.0667 -199.78 -81.7061 108.335 -29.2964 -44.6536 -50.2042 PRESSAVG: 414760 -194.541 -0.344503 65.125 -130.061 -75.7222 91.4578 -38.0815 -4.167 203.118 GPRESSAVG: 414760 -192.838 7.11902 52.3343 -133.163 -70.5475 98.5222 -28.247 -5.83024 196.804 TIMING: 414760 CPU: 1255.17, 0.0029167/step Wall: 1255.17, 0.0029167/step, 0.069061 hours remaining, 209.261719 MB of memory in use. ENERGY: 414760 718.3256 2039.1549 1970.5290 111.0502 -206010.6318 17683.4696 110.6778 0.0000 34347.0810 -149030.3438 299.9616 -183377.4248 -148931.8634 298.1755 -149.8639 -112.2656 557699.8455 -22.3819 -22.1940 PRESSURE: 414800 -276.518 18.3304 119.609 -58.9278 -475.801 81.0967 48.8905 -5.06065 -27.5595 GPRESSURE: 414800 -195.344 60.8481 113.543 -48.8109 -415.472 57.5597 80.6493 -28.4863 -60.3322 PRESSAVG: 414800 -195.639 22.7119 153.504 -63.3348 -8.80238 72.0181 80.8399 -42.6253 150.139 GPRESSAVG: 414800 -195.261 19.4879 156.355 -68.6163 -15.3886 74.6626 77.8739 -45.8063 155.251 TIMING: 414800 CPU: 1255.29, 0.00289886/step Wall: 1255.29, 0.00289887/step, 0.0686065 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: 414800 736.3498 2042.8963 1997.0975 114.4276 -205845.9235 17571.1609 106.5320 0.0000 34216.6269 -149060.8326 298.8223 -183277.4595 -148966.6878 299.3228 -259.9593 -223.7161 557601.4145 -18.1006 -18.4662 PRESSURE: 414840 -189.938 35.8526 40.5119 2.21558 -57.0639 -124.594 49.4728 -144.85 59.5161 GPRESSURE: 414840 -132.225 57.1118 122.53 -35.4139 -7.27197 -159.224 67.6257 -108.134 47.5046 PRESSAVG: 414840 -109.724 13.8298 40.7137 -48.7378 -57.6501 -78.3801 -3.53645 -125.962 128.748 GPRESSAVG: 414840 -105.687 8.7748 44.4961 -58.04 -55.6915 -82.6088 -2.68239 -120.932 121.837 TIMING: 414840 CPU: 1255.4, 0.00286791/step Wall: 1255.4, 0.00286791/step, 0.067842 hours remaining, 209.261719 MB of memory in use. ENERGY: 414840 767.7490 2056.1329 1983.4054 106.9435 -205894.8707 17610.3620 110.1198 0.0000 34256.4762 -149003.6820 299.1703 -183260.1582 -148909.5953 299.4308 -62.4951 -30.6640 557680.3025 -12.8755 -13.1803 PRESSURE: 414880 -9.42822 -135.609 -63.9059 -108.945 -66.5111 62.6845 -41.1806 40.2029 262.471 GPRESSURE: 414880 21.0366 -108.895 20.6475 -27.8448 -28.9291 47.3848 -40.4422 71.0651 293.755 PRESSAVG: 414880 -83.0164 17.9362 -29.9424 14.1114 -91.6495 -9.63121 3.74496 -27.9556 85.7506 GPRESSAVG: 414880 -84.1274 21.6422 -26.6932 18.5784 -95.0583 -13.4385 2.03941 -25.3711 90.3565 TIMING: 414880 CPU: 1255.52, 0.00292468/step Wall: 1255.52, 0.00292468/step, 0.0691525 hours remaining, 209.261719 MB of memory in use. ENERGY: 414880 718.1126 2102.9096 1991.1841 106.6862 -206197.9554 17915.4941 117.8087 0.0000 34257.5780 -148988.1821 299.1799 -183245.7600 -148889.1475 298.9993 62.1772 95.2874 557544.8076 -29.6384 -29.6097 PRESSURE: 414920 -110.607 -21.8529 -146.797 50.0275 65.4612 47.321 -173.759 40.8499 -83.8147 GPRESSURE: 414920 -70.5445 -91.527 -65.982 -28.7508 61.5443 106.245 -195.486 -58.6082 -28.0386 PRESSAVG: 414920 -104.014 -38.2377 19.7704 7.51151 -33.9435 92.3977 6.34641 66.2598 133.376 GPRESSAVG: 414920 -109.569 -35.1634 16.8912 10.0378 -26.6601 99.0527 5.93758 51.5526 131.454 TIMING: 414920 CPU: 1255.64, 0.00288858/step Wall: 1255.64, 0.00288858/step, 0.0682668 hours remaining, 209.261719 MB of memory in use. ENERGY: 414920 728.7447 2086.5089 2000.5599 110.9553 -206016.8490 17666.1956 111.7936 0.0000 34342.1032 -148969.9878 299.9181 -183312.0910 -148870.8636 298.8722 -42.9867 -12.3463 557610.0429 -1.5272 -1.5917 PRESSURE: 414960 57.9844 -153.588 -11.1548 -90.6914 149.909 3.83564 -42.3972 26.8177 -167.27 GPRESSURE: 414960 105.245 -127.401 35.5092 -45.3137 155.903 72.8525 -70.5049 2.55754 -123.855 PRESSAVG: 414960 -5.34768 -73.3122 3.01448 9.2254 53.3173 -62.7658 -28.6231 -53.4216 -92.0687 GPRESSAVG: 414960 2.01744 -74.9167 13.1118 5.02787 47.7109 -61.7093 -31.6669 -39.6677 -94.9098 TIMING: 414960 CPU: 1255.75, 0.00292312/step Wall: 1255.75, 0.00292312/step, 0.0690505 hours remaining, 209.261719 MB of memory in use. ENERGY: 414960 726.9795 2067.3682 1976.5604 112.3945 -206196.5128 17948.3182 112.2673 0.0000 34245.4284 -149007.1963 299.0738 -183252.6247 -148910.8845 298.5596 13.5410 45.7644 557467.2784 -14.6997 -15.0605 PRESSURE: 415000 -148.538 35.8382 -33.841 89.7923 259.631 95.0501 -48.718 43.557 0.606841 GPRESSURE: 415000 -129.423 3.65568 -64.7279 31.0112 303.181 78.0373 -9.94649 41.1708 30.9553 PRESSAVG: 415000 -0.99898 -63.9206 -65.7262 -14.9732 114.935 32.3507 -79.3578 22.1248 -42.6439 GPRESSAVG: 415000 -0.56355 -61.3319 -75.4915 -13.6127 118.135 28.7382 -71.0373 29.8084 -46.4075 TIMING: 415000 CPU: 1255.87, 0.00291255/step Wall: 1255.87, 0.00291255/step, 0.0687685 hours remaining, 209.261719 MB of memory in use. ENERGY: 415000 726.7057 2090.1539 1991.5049 110.2839 -206312.4992 17992.5695 121.1928 0.0000 34195.0091 -149085.0794 298.6335 -183280.0885 -148987.8805 298.6972 37.2333 68.2379 556968.9606 23.7642 23.7212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 415040 215.091 -7.4158 -129.022 55.1224 -36.9834 43.4607 -120.837 -103.941 -250.331 GPRESSURE: 415040 208.453 79.7351 -202.358 88.9853 -15.7411 31.6187 -135.116 -114.259 -163.677 PRESSAVG: 415040 82.1305 -27.737 -74.2364 32.3128 113.561 75.7402 -72.1862 -21.7067 -139.671 GPRESSAVG: 415040 80.6153 -28.3816 -65.9589 23.222 110.969 78.2802 -79.6741 -21.5231 -136.137 TIMING: 415040 CPU: 1256.06, 0.00471469/step Wall: 1256.06, 0.00471469/step, 0.111267 hours remaining, 209.261719 MB of memory in use. ENERGY: 415040 728.0076 2063.8898 1975.3510 117.8093 -206139.0211 17720.7962 122.1304 0.0000 34326.4056 -149084.6312 299.7810 -183411.0368 -148992.5103 299.3318 -24.0742 9.6783 556740.4611 18.6733 18.4822 PRESSURE: 415080 -310.042 129.508 -161.622 187.576 -363.67 31.0271 -89.1675 -137.312 -233.897 GPRESSURE: 415080 -239.663 43.6872 -175.137 211.435 -301.112 22.5447 -158.966 -165.807 -258.27 PRESSAVG: 415080 150.981 33.629 -117.137 92.8131 -47.0578 70.1692 -76.7051 -90.5527 -18.5515 GPRESSAVG: 415080 155.131 26.0326 -121.418 109.954 -50.271 74.2184 -71.9878 -109.567 -18.8346 TIMING: 415080 CPU: 1256.18, 0.00294208/step Wall: 1256.18, 0.00294208/step, 0.0694003 hours remaining, 209.261719 MB of memory in use. ENERGY: 415080 761.1957 2091.3474 2005.6443 96.2480 -206032.6299 17534.1113 121.2182 0.0000 34379.3529 -149043.5120 300.2434 -183422.8648 -148947.2909 299.4163 -302.5365 -266.3484 557486.5955 28.4572 28.6751 PRESSURE: 415120 -330.155 -27.2572 -170.295 49.1645 -385.898 11.2539 -115.372 -76.3469 -316.78 GPRESSURE: 415120 -260.675 34.7392 -101.541 65.1673 -385.495 -29.8215 -149.644 -8.60552 -283.339 PRESSAVG: 415120 13.9215 16.8645 -233.659 92.0775 -162.444 65.4962 -171.735 -69.3141 -42.6275 GPRESSAVG: 415120 3.55097 34.6675 -237.03 86.6504 -157.207 54.9346 -180.961 -53.5909 -36.6131 TIMING: 415120 CPU: 1256.29, 0.00292092/step Wall: 1256.29, 0.00292092/step, 0.0688687 hours remaining, 209.261719 MB of memory in use. ENERGY: 415120 753.0279 2100.2320 2009.3691 120.6107 -205516.8781 17367.8188 111.8192 0.0000 34001.4443 -149052.5560 296.9431 -183054.0003 -148962.5420 299.4876 -344.2777 -309.8364 558484.0140 -63.7168 -63.4230 PRESSURE: 415160 -120.787 -26.237 -99.9349 -15.8211 -131.449 -11.4375 -16.4008 -41.1792 -288.963 GPRESSURE: 415160 -112.477 -54.4825 -56.7237 12.8676 -101.533 79.6092 23.7446 -66.4607 -221.692 PRESSAVG: 415160 40.5232 25.1262 -140.373 52.0451 58.6828 64.6779 -63.7449 13.2721 -61.4593 GPRESSAVG: 415160 48.9432 22.4978 -141.082 41.9808 55.9989 64.4305 -65.579 -0.46929 -67.4005 TIMING: 415160 CPU: 1256.41, 0.00289794/step Wall: 1256.41, 0.00289794/step, 0.0682947 hours remaining, 209.261719 MB of memory in use. ENERGY: 415160 729.4356 2132.0672 1987.3878 116.5854 -205958.4547 17588.2779 115.2734 0.0000 34264.2098 -149025.2176 299.2379 -183289.4274 -148931.5393 299.2833 -180.3997 -145.2341 557796.9116 12.5822 12.5139 PRESSURE: 415200 90.4275 -112.977 72.5167 -174.967 -152.584 35.9805 28.8502 54.7128 -112.893 GPRESSURE: 415200 122.442 -47.3882 141.149 -197.379 -133.399 -28.4479 -8.73316 142.975 -83.3169 PRESSAVG: 415200 1.77609 -87.5289 -46.3581 -108.078 -33.3935 70.3216 -26.4141 72.4158 -110.352 GPRESSAVG: 415200 -6.95043 -91.8718 -41.7977 -101.208 -30.7596 79.2116 -22.6842 71.1381 -103.226 TIMING: 415200 CPU: 1256.53, 0.00291445/step Wall: 1256.53, 0.00291446/step, 0.0686516 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: 415200 737.4500 2063.2100 1987.9960 112.6678 -206015.0593 17671.1382 125.3226 0.0000 34318.9259 -148998.3489 299.7157 -183317.2748 -148899.3950 299.5697 -58.3499 -31.4244 557574.1934 -47.3233 -46.9787 PRESSURE: 415240 220.215 46.3052 -11.2485 -0.888756 170.733 169.59 -104.453 166.271 192.618 GPRESSURE: 415240 311.984 32.4464 78.1868 -85.4224 174.67 122.215 -51.1601 192.003 204.753 PRESSAVG: 415240 55.5469 -2.97717 -13.6115 -66.501 -97.1572 62.5885 -91.8592 63.5155 5.66349 GPRESSAVG: 415240 57.9389 -11.705 -11.5178 -61.4523 -98.2517 56.4741 -86.701 73.5338 6.27285 TIMING: 415240 CPU: 1256.64, 0.00291852/step Wall: 1256.64, 0.00291852/step, 0.0687149 hours remaining, 209.261719 MB of memory in use. ENERGY: 415240 710.8607 2086.2867 1973.7267 103.8865 -206286.9308 18066.4772 118.5567 0.0000 34216.5842 -149010.5521 298.8219 -183227.1363 -148914.8713 298.9180 194.5219 230.4692 557076.1004 -11.9823 -11.3467 PRESSURE: 415280 235.754 -53.7652 170.601 -76.5807 141.151 -24.658 120.457 -58.3054 194.011 GPRESSURE: 415280 281.73 34.6673 172.832 -92.6337 114.982 -0.743869 106.898 -71.664 276.025 PRESSAVG: 415280 74.0554 91.6004 67.7651 64.4028 23.7969 134.05 -22.2344 130.236 41.111 GPRESSAVG: 415280 70.8193 92.997 65.2221 58.12 26.5715 134.401 -16.9948 124.196 41.4113 TIMING: 415280 CPU: 1256.76, 0.00293143/step Wall: 1256.76, 0.00293143/step, 0.0689863 hours remaining, 209.261719 MB of memory in use. ENERGY: 415280 725.1502 2089.7465 1951.6136 112.8803 -206534.3836 18286.3663 111.9248 0.0000 34243.8295 -149012.8726 299.0599 -183256.7020 -148920.0974 299.7836 190.3053 224.2457 556821.5663 46.3211 46.2674 PRESSURE: 415320 -46.3309 178.039 -51.9956 153.341 -7.15933 32.0566 -61.2063 -13.5991 -95.1498 GPRESSURE: 415320 24.0567 172.495 64.163 27.8789 55.185 101.533 -90.5074 -5.68455 -118.744 PRESSAVG: 415320 43.7253 68.5976 72.2176 44.4836 -64.8928 11.1463 44.7676 -32.4297 -152.516 GPRESSAVG: 415320 45.7378 83.8705 71.4417 33.7607 -63.2111 8.59634 41.0077 -27.0338 -154.957 TIMING: 415320 CPU: 1256.88, 0.00294238/step Wall: 1256.88, 0.00294239/step, 0.0692114 hours remaining, 209.261719 MB of memory in use. ENERGY: 415320 734.2199 2084.0750 1995.8183 116.5666 -206159.9563 17950.0034 123.4227 0.0000 34155.5783 -149000.2721 298.2892 -183155.8504 -148901.7417 298.4347 -49.5467 -13.1674 557811.9195 -57.8944 -57.4768 PRESSURE: 415360 -43.1312 -10.2495 -57.5789 20.3983 -55.9074 -15.0217 -11.1738 -108.753 13.1786 GPRESSURE: 415360 -10.379 -11.9442 -71.7549 118.471 -20.359 4.50094 -58.0638 -16.1174 43.5704 PRESSAVG: 415360 87.2623 98.9568 -125.39 107.879 37.3208 196.073 -110.956 122.653 -49.0174 GPRESSAVG: 415360 83.2653 88.2944 -124.506 123.427 37.295 199.525 -115.242 126.495 -44.794 TIMING: 415360 CPU: 1257, 0.00293041/step Wall: 1257, 0.00293041/step, 0.0688972 hours remaining, 209.261719 MB of memory in use. ENERGY: 415360 744.1480 2113.6218 1974.7504 118.8710 -206021.7987 17830.3628 116.6822 0.0000 34114.1410 -149009.2216 297.9273 -183123.3625 -148916.5517 298.6775 -28.6200 4.2775 557421.0487 25.1885 25.2554 PRESSURE: 415400 4.79634 -13.2221 -22.8856 20.4328 -191.3 12.7807 17.5139 10.77 -210.709 GPRESSURE: 415400 18.6936 8.44538 21.3683 40.4747 -164.96 -16.0258 36.7114 -2.47771 -148.877 PRESSAVG: 415400 -29.5077 122.673 -92.3801 137.45 -73.0187 2.81047 -32.5289 -74.3641 24.7262 GPRESSAVG: 415400 -19.427 127.437 -86.4223 134.319 -72.8121 7.59165 -28.3782 -87.9801 13.3279 TIMING: 415400 CPU: 1257.11, 0.00290785/step Wall: 1257.11, 0.00290785/step, 0.0683345 hours remaining, 209.261719 MB of memory in use. ENERGY: 415400 694.1561 2115.0660 1952.7469 105.0619 -205679.6898 17488.1382 118.8052 0.0000 34252.0890 -148953.6265 299.1320 -183205.7155 -148863.2492 298.6902 -132.4043 -98.3812 557334.9607 -25.9334 -26.3037 PRESSURE: 415440 11.9625 -34.7468 21.8592 98.548 203.413 58.9938 5.65816 142.359 -43.2462 GPRESSURE: 415440 52.3335 -33.932 -1.72612 139.073 233.747 102.846 23.2882 108.821 -18.5826 PRESSAVG: 415440 -18.1561 5.10515 -0.534392 108.656 45.6059 -90.8262 0.892882 -38.1206 -13.5053 GPRESSAVG: 415440 -22.7757 -4.6649 -9.551 110.652 46.4887 -90.4198 -0.511193 -34.6176 -10.2278 TIMING: 415440 CPU: 1257.23, 0.00290294/step Wall: 1257.23, 0.00290294/step, 0.0681869 hours remaining, 209.261719 MB of memory in use. ENERGY: 415440 735.2351 2067.9032 1975.8620 105.9048 -205989.8833 17761.8518 107.1594 0.0000 34337.3212 -148898.6459 299.8764 -183235.9670 -148809.1551 299.4386 57.3765 89.1660 557107.2110 4.6482 4.4951 PRESSURE: 415480 -65.8371 17.1404 97.2398 152.028 -83.8262 -53.9557 27.1627 16.1375 -102.211 GPRESSURE: 415480 -28.641 63.4254 100.692 61.089 -74.0658 -25.6789 63.3484 -68.3842 -49.2388 PRESSAVG: 415480 48.424 -50.1447 -28.3343 81.2094 97.7819 -63.2174 -66.367 30.567 -129.728 GPRESSAVG: 415480 49.4737 -49.8929 -18.7224 79.8793 94.0188 -61.5708 -71.4894 24.7458 -127.844 TIMING: 415480 CPU: 1257.34, 0.00288742/step Wall: 1257.34, 0.00288742/step, 0.0677903 hours remaining, 209.261719 MB of memory in use. ENERGY: 415480 741.6073 2091.3551 1961.6482 114.9738 -205801.9532 17664.0812 111.9970 0.0000 34181.1781 -148935.1125 298.5127 -183116.2906 -148841.9291 300.0085 -83.9579 -50.6485 556746.3563 5.4926 5.2162 PRESSURE: 415520 -113.743 115.418 108.602 238.158 -290.846 -15.6818 28.1493 -3.88564 10.0776 GPRESSURE: 415520 -94.3046 99.2214 115.961 219.191 -233.905 15.0651 10.785 -29.8522 48.4001 PRESSAVG: 415520 36.9196 -28.1294 116.415 104.157 -83.8831 -0.0127958 35.4334 34.1093 39.5235 GPRESSAVG: 415520 36.5329 -34.7394 111.895 110.683 -84.1288 0.129293 42.6162 36.8874 40.846 TIMING: 415520 CPU: 1257.46, 0.00295734/step Wall: 1257.46, 0.00295734/step, 0.0693989 hours remaining, 209.261719 MB of memory in use. ENERGY: 415520 728.9883 2025.3305 1941.7204 121.4907 -205820.1392 17562.7267 107.7399 0.0000 34403.7547 -148928.3880 300.4565 -183332.1427 -148834.8917 299.9779 -131.5037 -93.2698 556512.2266 -2.4800 -2.2499 PRESSURE: 415560 245.051 142.609 11.6042 195.135 198.907 -175.866 -102.786 -250.669 -204.631 GPRESSURE: 415560 302.219 56.0201 -45.9279 206.442 217.314 -53.1382 -0.491067 -257.875 -184.243 PRESSAVG: 415560 -4.37873 43.3521 67.9277 133.236 123.119 -3.38682 -21.2994 -45.5305 28.2421 GPRESSAVG: 415560 -3.0902 52.5558 63.5587 127.735 122.054 -5.65941 -25.2517 -46.7198 27.8325 TIMING: 415560 CPU: 1257.58, 0.00293234/step Wall: 1257.58, 0.00293234/step, 0.0687798 hours remaining, 209.261719 MB of memory in use. ENERGY: 415560 748.0565 2069.3605 1978.6743 124.7983 -206167.9600 17880.2558 116.4772 0.0000 34314.6939 -148935.6433 299.6788 -183250.3373 -148843.2821 300.2895 79.7759 111.7633 555672.5414 48.9941 48.9322 PRESSURE: 415600 46.8503 38.3254 171.845 96.7616 -346.076 27.799 11.3244 -3.76899 20.6875 GPRESSURE: 415600 71.6056 39.2326 265.462 110.614 -276.226 91.2167 64.2473 6.00787 12.695 PRESSAVG: 415600 198.775 46.9146 -48.4011 105.774 -141.093 23.3763 -175.218 -36.3669 -23.863 GPRESSAVG: 415600 195.13 56.5124 -33.8777 97.9813 -145.073 20.3179 -174.033 -36.0242 -17.9006 TIMING: 415600 CPU: 1257.7, 0.00293956/step Wall: 1257.7, 0.00293956/step, 0.0689163 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: 415600 758.3465 2034.6070 1983.6299 122.1220 -205607.3479 17570.8871 116.7620 0.0000 34024.9968 -148995.9966 297.1488 -183020.9934 -148898.6172 297.8139 -92.8461 -63.9752 556553.7859 11.2729 10.7188 PRESSURE: 415640 -38.4206 35.8664 133.081 -0.111259 -96.7489 -168.494 44.0798 -80.6211 117.212 GPRESSURE: 415640 -11.9736 76.0324 138.765 -72.2467 -48.531 -329.213 -20.5329 37.2158 147.37 PRESSAVG: 415640 81.8717 92.1452 166.553 103.718 -151.888 69.8877 17.4028 89.8943 80.908 GPRESSAVG: 415640 81.4659 90.3717 164.511 111.131 -147.166 77.6062 7.25387 78.9977 76.1249 TIMING: 415640 CPU: 1257.81, 0.0029122/step Wall: 1257.81, 0.0029122/step, 0.0682425 hours remaining, 209.261719 MB of memory in use. ENERGY: 415640 741.8260 2033.1444 1979.4432 115.8949 -205867.2690 17687.2934 99.2687 0.0000 34248.2567 -148962.1417 299.0985 -183210.3984 -148866.5022 299.0522 -5.9858 28.9553 555929.3201 3.6304 3.4750 PRESSURE: 415680 -355.011 327.583 112.57 224.986 -179.345 -292.399 122.518 -98.0464 -137.557 GPRESSURE: 415680 -325.957 313.942 189.02 274.84 -200.235 -329.126 95.4661 -130.434 -52.8317 PRESSAVG: 415680 -25.3664 75.8437 19.2886 2.33446 -40.1322 -135.062 -17.2317 14.722 57.8827 GPRESSAVG: 415680 -31.8414 75.0042 9.73579 -2.94525 -34.6323 -147.581 -5.29137 28.1264 59.8582 TIMING: 415680 CPU: 1257.93, 0.00287758/step Wall: 1257.93, 0.00287758/step, 0.0673994 hours remaining, 209.261719 MB of memory in use. ENERGY: 415680 753.8021 2087.8098 1967.1884 122.1836 -205861.2490 17593.1917 111.0280 0.0000 34288.6521 -148937.3933 299.4513 -183226.0454 -148845.0458 300.2494 -223.9708 -193.0080 557275.5468 -2.5386 -2.2052 PRESSURE: 415720 -159.382 -17.2084 74.7349 -121.953 -64.1208 -198.858 173.578 -20.2521 -162.688 GPRESSURE: 415720 -59.5447 0.341951 113.031 -116.379 -37.159 -158.28 119.193 -33.2363 -180.133 PRESSAVG: 415720 -103.993 191.093 -27.6393 80.3184 22.0419 -194.338 23.8786 7.67804 -8.92523 GPRESSAVG: 415720 -99.4152 183.62 -35.9573 78.6823 14.7845 -191.945 20.6077 0.67046 -6.68858 TIMING: 415720 CPU: 1258.05, 0.00293471/step Wall: 1258.05, 0.00293471/step, 0.0687047 hours remaining, 209.261719 MB of memory in use. ENERGY: 415720 726.4655 2067.1688 1977.7086 106.7518 -205793.5728 17579.0438 120.6726 0.0000 34267.5190 -148948.2427 299.2668 -183215.7618 -148863.3896 298.8510 -128.7303 -92.2789 556893.5515 -30.2922 -30.4397 PRESSURE: 415760 -6.44305 84.4109 -2.27475 12.3665 18.6705 -101.263 120.118 -84.1765 6.61711 GPRESSURE: 415760 20.2433 75.4358 72.3765 8.59095 29.3587 -124.85 40.5404 7.81946 62.6632 PRESSAVG: 415760 94.1042 31.6872 -19.4947 -65.06 -62.7618 -125.772 90.9691 -19.6549 -49.7919 GPRESSAVG: 415760 94.8986 40.5576 -12.4391 -65.6616 -61.8588 -121.771 91.4716 -12.8088 -50.9417 TIMING: 415760 CPU: 1258.16, 0.00287614/step Wall: 1258.16, 0.00287614/step, 0.0673016 hours remaining, 209.261719 MB of memory in use. ENERGY: 415760 747.3320 2073.8803 1977.1284 117.7427 -206239.2182 17800.3273 116.2940 0.0000 34465.0938 -148941.4197 300.9922 -183406.5135 -148843.6516 299.6213 6.2815 37.4217 556456.0989 -6.1498 -5.9673 PRESSURE: 415800 170.72 58.9025 -79.0274 30.1709 -43.0113 21.0371 15.131 -107.321 -232.819 GPRESSURE: 415800 196.608 88.5044 -164.065 58.9438 4.76075 -104.805 126.272 -14.9571 -206.445 PRESSAVG: 415800 90.3762 27.1446 -111.365 -19.543 -55.8081 62.4439 12.3649 -10.602 11.4118 GPRESSAVG: 415800 90.1915 16.2376 -111.224 -17.7543 -55.8279 50.032 10.5418 -7.06743 11.9068 TIMING: 415800 CPU: 1258.28, 0.00289556/step Wall: 1258.28, 0.00289556/step, 0.067724 hours remaining, 209.261719 MB of memory in use. ENERGY: 415800 772.6693 2076.6830 1995.0470 119.9242 -206260.8437 17869.5070 114.3272 0.0000 34378.9626 -148933.7234 300.2400 -183312.6859 -148850.0069 300.5307 -35.0368 -1.6922 556937.7923 15.3266 15.4235 PRESSURE: 415840 69.3196 159.626 -206.414 194.301 -103.303 10.2233 -142.25 -237.562 5.76114 GPRESSURE: 415840 22.4126 173.25 -252.238 141.544 -28.0281 -32.1688 -88.7864 -213.109 84.5266 PRESSAVG: 415840 144.969 8.84791 -41.355 10.7968 -46.8491 164.578 28.8477 -32.9847 -103.134 GPRESSAVG: 415840 149.95 14.5601 -48.1756 17.3867 -43.2526 171.714 36.5632 -37.7499 -111.965 TIMING: 415840 CPU: 1258.39, 0.00294908/step Wall: 1258.39, 0.00294908/step, 0.0689429 hours remaining, 209.261719 MB of memory in use. ENERGY: 415840 773.1029 2076.3720 1986.1359 112.1088 -206154.9114 17934.3686 125.7613 0.0000 34292.4156 -148854.6464 299.4842 -183147.0619 -148756.3379 300.1463 -9.4073 26.3037 556078.5604 -1.6716 -1.7557 PRESSURE: 415880 -5.6435 -99.9939 -83.4982 -53.861 40.7138 211.949 -45.1956 40.5805 -132.732 GPRESSURE: 415880 47.5403 -63.9897 -173.853 -21.1277 92.4965 196.333 -19.2392 14.1951 -116.471 PRESSAVG: 415880 -95.3088 -62.2693 -85.3561 -20.4449 110.268 113.917 -42.8905 -99.7171 -93.3507 GPRESSAVG: 415880 -95.8102 -59.7462 -77.6894 -26.8185 108.639 109.493 -49.5749 -96.4249 -91.7973 TIMING: 415880 CPU: 1258.51, 0.00296571/step Wall: 1258.51, 0.00296571/step, 0.0692988 hours remaining, 209.261719 MB of memory in use. ENERGY: 415880 737.4916 2047.6196 1985.4719 124.6726 -205722.3799 17622.0951 138.0161 0.0000 34178.4406 -148888.5725 298.4888 -183067.0131 -148782.9357 299.2460 -32.5539 7.8554 557185.7333 -26.1304 -26.3229 PRESSURE: 415920 -252.777 -37.0585 304.671 8.92329 -335.614 54.5701 247.771 -6.84626 -98.361 GPRESSURE: 415920 -257.599 -36.7105 274.653 66.4852 -292.297 -75.4427 342.452 114.308 -54.2688 PRESSAVG: 415920 60.0186 -32.2711 -33.2719 11.3835 62.1896 186.334 -27.9286 63.3944 -185.297 GPRESSAVG: 415920 50.7639 -39.3342 -36.1634 20.5728 63.2422 183.295 -18.9825 68.6107 -177.478 TIMING: 415920 CPU: 1258.63, 0.00292806/step Wall: 1258.63, 0.00292806/step, 0.0683864 hours remaining, 209.261719 MB of memory in use. ENERGY: 415920 720.6269 2103.4658 1988.4386 114.9849 -205460.8665 17183.5875 117.9510 0.0000 34462.1342 -148769.6776 300.9664 -183231.8117 -148669.7978 299.2323 -228.9175 -201.3884 557167.0915 -21.0297 -21.1572 PRESSURE: 415960 -46.9921 -49.8309 236.361 3.08474 194.64 -128.089 33.3074 -136.408 -471.904 GPRESSURE: 415960 39.5255 -34.5505 246.362 63.4789 164.341 -134.002 27.638 -32.9147 -417.032 PRESSAVG: 415960 0.481288 -69.3185 59.2064 -19.7709 74.5868 -41.9302 -91.339 -67.9647 -114.382 GPRESSAVG: 415960 8.94238 -68.9359 68.3406 -19.006 68.6979 -35.8284 -98.3026 -68.9351 -116.839 TIMING: 415960 CPU: 1258.75, 0.00291972/step Wall: 1258.75, 0.00291972/step, 0.0681592 hours remaining, 209.261719 MB of memory in use. ENERGY: 415960 710.0718 2147.1909 1995.9767 106.9062 -205638.3761 17614.0064 126.1519 0.0000 34145.9358 -148792.1365 298.2049 -182938.0723 -148698.4319 299.8575 -108.0857 -71.0551 557077.4256 -13.1047 -13.0662 PRESSURE: 416000 -101.665 258.011 38.6937 299.953 117.058 -149.8 -126.531 -33.9033 -256.715 GPRESSURE: 416000 -8.96927 297.169 174.064 293.135 107.153 -125.097 -149.472 -177.59 -253.942 PRESSAVG: 416000 100.461 104.256 73.7333 155.64 101.042 -153.265 -119.14 -92.4916 -230.587 GPRESSAVG: 416000 94.3901 94.9821 59.439 161.264 108.087 -151.587 -115.175 -91.3265 -232.692 TIMING: 416000 CPU: 1258.86, 0.00293811/step Wall: 1258.86, 0.00293811/step, 0.0685559 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: 416000 741.4952 2033.8549 1982.5907 111.4648 -205597.4426 17550.3973 120.2205 0.0000 34356.5443 -148700.8749 300.0442 -183057.4192 -148602.5573 300.1881 -80.4406 -51.9195 557069.5210 -9.6948 -10.0716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 416000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 416000 WRITING COORDINATES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 416000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416040 277.79 185.906 133.587 217.079 204.389 -333.833 7.74877 -196.812 -95.5213 GPRESSURE: 416040 300.341 165.784 165.117 210.723 292.431 -306.816 -13.8281 -211.621 -91.311 PRESSAVG: 416040 136.08 127.809 49.72 166.187 59.8729 -155.589 -97.3173 -19.6983 -140.344 GPRESSAVG: 416040 138.166 144.702 50.3866 158.058 54.7821 -157.01 -100.893 -20.9498 -137.605 TIMING: 416040 CPU: 1259.05, 0.00476373/step Wall: 1259.05, 0.00476373/step, 0.111101 hours remaining, 209.386719 MB of memory in use. ENERGY: 416040 769.4627 2051.2911 1981.9930 112.1364 -206123.1013 18061.2716 129.9319 0.0000 34229.3908 -148787.6238 298.9338 -183017.0146 -148694.6245 299.6954 128.8858 167.1537 556199.8595 18.5365 18.4477 PRESSURE: 416080 339.819 54.3769 -18.8284 82.1446 -35.3738 -236.829 -149.487 -193.965 -60.0886 GPRESSURE: 416080 337.033 10.026 10.3622 81.2301 23.2619 -126.281 -160.386 -300.898 -19.6469 PRESSAVG: 416080 128.033 106.438 77.5111 133.939 63.5449 -149.249 -60.8403 -47.0686 -208.043 GPRESSAVG: 416080 124.316 88.8561 68.0265 134.161 70.8631 -156.059 -59.9566 -52.2647 -211.346 TIMING: 416080 CPU: 1259.17, 0.00292667/step Wall: 1259.17, 0.00292667/step, 0.0682239 hours remaining, 209.386719 MB of memory in use. ENERGY: 416080 728.0434 2131.1350 1980.0360 110.6706 -206225.3117 17941.8582 125.2989 0.0000 34428.5337 -148779.7358 300.6729 -183208.2695 -148690.4562 300.5905 81.4523 113.5494 556243.1801 -5.4884 -5.3891 PRESSURE: 416120 162.311 25.2239 199.895 25.5608 38.6273 -109.787 94.1559 -164.683 -155.47 GPRESSURE: 416120 170.661 7.3558 155.699 51.87 53.162 3.05749 71.473 -273.405 -86.2462 PRESSAVG: 416120 102.888 -26.1318 64.1739 -17.1787 -73.104 -163.145 -50.0586 -172.258 -161.286 GPRESSAVG: 416120 105.689 -17.2829 69.1977 -21.0606 -76.1711 -155.907 -48.9295 -182.814 -161.811 TIMING: 416120 CPU: 1259.29, 0.00288629/step Wall: 1259.29, 0.00288629/step, 0.0672506 hours remaining, 209.386719 MB of memory in use. ENERGY: 416120 744.9800 2074.4941 1965.4017 126.8869 -205905.2568 17769.2216 119.2182 0.0000 34285.0530 -148820.0013 299.4199 -183105.0543 -148725.7233 300.7483 15.1562 45.8590 557299.2270 -43.8340 -44.0979 PRESSURE: 416160 67.8826 -27.1781 32.322 -74.9321 1.86208 77.9436 26.9216 -53.0207 207.04 GPRESSURE: 416160 104.731 -34.348 -7.82864 -67.473 58.2801 155.792 -25.72 -67.5261 199.622 PRESSAVG: 416160 51.3853 6.61547 49.815 -10.1085 -43.4292 47.9998 -4.18971 -52.7323 22.6462 GPRESSAVG: 416160 44.3846 -4.71331 66.1096 6.58026 -40.448 51.59 -21.9604 -41.1241 26.0353 TIMING: 416160 CPU: 1259.4, 0.00290035/step Wall: 1259.4, 0.00290035/step, 0.0675459 hours remaining, 209.386719 MB of memory in use. ENERGY: 416160 736.9360 2078.9984 1975.9214 126.5077 -206140.5477 17874.9540 118.8695 0.0000 34338.8717 -148889.4890 299.8899 -183228.3608 -148795.8752 300.4111 92.2615 120.8775 556515.2836 10.2008 9.9906 PRESSURE: 416200 24.514 23.2399 95.8607 -11.9235 118.065 107.809 123.458 -62.1804 126.247 GPRESSURE: 416200 51.2427 -21.0942 32.5849 -2.57735 169.857 97.4698 172.429 -35.3945 146.597 PRESSAVG: 416200 89.1418 45.0723 32.6192 -10.1758 22.7556 131.022 51.6188 -11.2076 -75.5616 GPRESSAVG: 416200 96.4333 55.881 16.8967 -23.3577 16.1863 116.662 67.1105 -6.12396 -76.9467 TIMING: 416200 CPU: 1259.52, 0.00290159/step Wall: 1259.52, 0.00290159/step, 0.0675426 hours remaining, 209.386719 MB of memory in use. ENERGY: 416200 708.1447 2041.3815 1974.1617 112.8841 -206042.4692 17843.0798 120.4881 0.0000 34321.2462 -148921.0829 299.7360 -183242.3291 -148818.7758 299.9270 89.6087 122.5654 556763.6873 12.1119 11.8909 PRESSURE: 416240 -64.8263 20.269 -187.321 25.9597 69.7857 224.466 -105.683 21.038 54.3728 GPRESSURE: 416240 -53.582 -30.6983 -205.464 11.0467 108.897 332.157 -90.6077 8.74955 106.413 PRESSAVG: 416240 -14.124 -64.0479 -5.28466 -83.5758 85.3938 223.004 38.267 27.6139 -74.2793 GPRESSAVG: 416240 -6.65511 -61.635 -1.85226 -78.7869 82.8998 231.645 42.374 28.8335 -78.7597 TIMING: 416240 CPU: 1259.63, 0.00287685/step Wall: 1259.63, 0.00287685/step, 0.0669348 hours remaining, 209.386719 MB of memory in use. ENERGY: 416240 726.6179 2066.9299 1964.9369 112.1279 -206147.9026 17781.5369 118.4099 0.0000 34346.4417 -149030.9014 299.9560 -183377.3432 -148928.8630 299.6054 19.7774 53.9094 556529.5007 -1.0032 -0.8383 PRESSURE: 416280 -134.714 -34.575 103.742 -11.7517 171.116 244.596 132.933 201.443 -33.968 GPRESSURE: 416280 -69.338 54.2985 136.409 8.64194 200.787 215.104 138.602 147.904 -39.3239 PRESSAVG: 416280 -41.6207 -5.10539 -64.576 17.5398 -106.129 119.754 16.613 15.7123 115.956 GPRESSAVG: 416280 -49.2075 -5.1818 -59.0016 18.4867 -102.637 118.452 15.3615 10.2885 119.358 TIMING: 416280 CPU: 1259.75, 0.00288751/step Wall: 1259.75, 0.00288751/step, 0.0671507 hours remaining, 209.386719 MB of memory in use. ENERGY: 416280 724.0621 2089.9659 1966.9378 129.5686 -206071.9002 17608.7359 128.6894 0.0000 34381.2852 -149042.6553 300.2603 -183423.9405 -148949.2998 299.8194 0.8114 30.7085 556208.3459 -10.5980 -10.8288 LDB: ============= START OF LOAD BALANCING ============== 1263.16 LDB: ============== END OF LOAD BALANCING =============== 1263.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1263.16 PRESSURE: 416320 38.3408 -152.389 -18.954 -129.283 149.996 -105.394 -34.7604 -69.7329 106.972 GPRESSURE: 416320 91.076 -69.3854 106.186 -135.936 141.631 -76.5097 -158.55 -54.1618 161.598 PRESSAVG: 416320 -14.0651 76.5544 128.562 89.3808 49.4328 53.5154 129.426 49.7969 -96.9001 GPRESSAVG: 416320 -13.1276 78.6528 120.609 76.6964 48.5745 54.0229 125.998 52.6206 -96.9304 TIMING: 416320 CPU: 1259.87, 0.00293625/step Wall: 1259.87, 0.00293625/step, 0.0682514 hours remaining, 205.347656 MB of memory in use. ENERGY: 416320 727.9624 2069.1294 1972.3709 113.9936 -205945.4091 17789.0776 119.9691 0.0000 34020.7774 -149132.1286 297.1119 -183152.9060 -149037.5703 298.3116 98.4365 131.4351 557091.1160 -20.5108 -20.4945 PRESSURE: 416360 53.5001 143.718 -2.50781 202.943 -110.604 -59.9606 64.2629 -32.3585 -107.304 GPRESSURE: 416360 109.602 164.454 -54.4979 249.435 -128.049 -23.14 1.36988 -23.7185 -53.6162 PRESSAVG: 416360 46.4675 68.5466 -28.0415 118.532 -59.6966 16.0136 8.41098 43.3816 -61.7318 GPRESSAVG: 416360 51.6172 63.8493 -21.723 123.815 -61.6525 25.1862 5.22377 35.0838 -64.5544 TIMING: 416360 CPU: 1259.98, 0.00290982/step Wall: 1259.98, 0.00290982/step, 0.0676048 hours remaining, 205.347656 MB of memory in use. ENERGY: 416360 781.2583 2099.8558 1985.3538 115.7304 -206443.6647 17862.5095 113.3272 0.0000 34431.9857 -149053.6441 300.7031 -183485.6298 -148957.8246 299.5320 -54.8027 -24.0213 556497.5816 -24.9870 -24.8632 LDB: ============= START OF LOAD BALANCING ============== 1263.45 LDB: Largest compute 4827 load 0.028748 is 24.4% of average load 0.117758 LDB: Average compute 0.001718 is 1.5% of average load 0.117758 LDB: TIME 1263.45 LOAD: AVG 0.117758 MAX 0.164284 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 205.348 MB LDB: TIME 1263.45 LOAD: AVG 0.117758 MAX 0.164284 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: TIME 1263.45 LOAD: AVG 0.117758 MAX 0.164284 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.348 MB LDB: ============== END OF LOAD BALANCING =============== 1263.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1263.46 PRESSURE: 416400 -1.39813 -50.3005 177.713 1.96195 -108.989 -16.4798 185.646 -13.276 -83.7054 GPRESSURE: 416400 20.2828 -69.4642 84.5611 -35.5314 -24.4016 -10.405 181.219 5.75741 -78.6893 PRESSAVG: 416400 91.4627 -61.4789 -60.8635 -0.866521 -37.5461 4.98688 -6.40964 19.0389 -33.2686 GPRESSAVG: 416400 92.204 -70.24 -65.7116 1.63289 -38.893 3.89906 -2.81078 22.8225 -31.6465 TIMING: 416400 CPU: 1260.11, 0.0031292/step Wall: 1260.11, 0.0031292/step, 0.072667 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 416400 698.3370 2109.1949 1990.6370 121.5621 -205986.0880 17723.0993 123.4989 0.0000 34193.9788 -149025.7800 298.6245 -183219.7588 -148926.4579 299.8771 -64.6974 -27.6027 557362.1897 6.8827 7.2215 PRESSURE: 416440 16.7196 -229.734 78.0793 -207.761 -197.677 101.332 -9.44805 134.412 -121.128 GPRESSURE: 416440 119.452 -202.564 77.6767 -193.65 -161.134 35.957 -19.301 183.717 -166.014 PRESSAVG: 416440 98.4115 -78.4846 7.2983 -44.0905 -91.2494 -48.8722 -61.5348 -31.0405 -65.2968 GPRESSAVG: 416440 96.7477 -73.154 10.3108 -33.8036 -92.2585 -61.0918 -61.9102 -28.6729 -62.8161 TIMING: 416440 CPU: 1260.22, 0.0029033/step Wall: 1260.22, 0.0029033/step, 0.0673888 hours remaining, 205.347656 MB of memory in use. ENERGY: 416440 723.2699 2107.8592 1983.1851 138.8627 -206068.0449 17764.9350 119.8095 0.0000 34282.0095 -148948.1141 299.3933 -183230.1236 -148853.6368 299.7952 -100.6952 -69.2321 557177.3170 -19.3782 -19.4423 PRESSURE: 416480 -130.049 59.5632 -96.7664 -22.9987 -77.2523 -61.484 -227.383 101.062 -159.031 GPRESSURE: 416480 -66.5723 114.902 -63.8729 22.3308 -86.1249 -110.075 -182.369 94.4134 -127.127 PRESSAVG: 416480 54.1769 -29.6145 78.6752 -62.3172 33.9595 -0.415037 -39.8345 95.9243 -147.762 GPRESSAVG: 416480 55.3683 -20.2684 83.1284 -73.8134 33.6906 11.4777 -35.2658 85.697 -148.402 TIMING: 416480 CPU: 1260.34, 0.00287916/step Wall: 1260.34, 0.00287916/step, 0.0667966 hours remaining, 205.347656 MB of memory in use. ENERGY: 416480 755.9240 2048.4993 1986.2873 96.8329 -206089.5753 17727.0722 108.4120 0.0000 34417.7168 -148948.8310 300.5785 -183366.5477 -148854.2531 300.3011 -122.1108 -93.2747 556270.4884 -19.8752 -19.7809 PRESSURE: 416520 91.1104 -50.4302 -14.5549 -137.094 -74.6871 120.221 -27.4406 306.123 256.914 GPRESSURE: 416520 145.723 -46.6159 -16.8342 -111.297 -57.7244 154.093 -97.1704 323.229 287.874 PRESSAVG: 416520 -122.304 -55.9783 -68.3302 -145.744 96.9199 -136.891 -135.889 69.1751 90.3533 GPRESSAVG: 416520 -133.319 -69.5667 -80.0399 -144.228 100.995 -133.68 -136.946 68.4193 96.038 TIMING: 416520 CPU: 1260.46, 0.00290547/step Wall: 1260.46, 0.00290547/step, 0.0673747 hours remaining, 205.347656 MB of memory in use. ENERGY: 416520 745.1981 2105.9047 1993.7722 116.6762 -206060.9617 17831.3031 115.7215 0.0000 34258.7345 -148893.6514 299.1900 -183152.3859 -148802.7085 299.1895 91.1125 125.2909 555417.6692 21.6565 21.2379 PRESSURE: 416560 23.4861 181.311 -79.8026 94.88 -325.272 -146.791 -57.6608 -113.376 5.00488 GPRESSURE: 416560 24.8947 137.663 -37.0479 112.88 -261.957 -189.708 -36.9347 -37.58 43.5131 PRESSAVG: 416560 92.8572 120.708 -22.2043 37.5937 -86.6791 -10.1454 -9.42096 107.786 40.8627 GPRESSAVG: 416560 103.504 138.403 -7.26568 31.8831 -88.4546 -13.5216 -13.828 117.733 33.0506 TIMING: 416560 CPU: 1260.57, 0.00290074/step Wall: 1260.57, 0.00290074/step, 0.0672327 hours remaining, 205.347656 MB of memory in use. ENERGY: 416560 837.0730 2006.1664 2004.8379 105.0556 -206185.9365 17795.4336 122.2736 0.0000 34342.7100 -148972.3864 299.9234 -183315.0964 -148876.6455 299.9368 -98.9270 -64.5163 556310.9107 15.6803 16.0334 PRESSURE: 416600 48.8183 67.3115 241.217 37.9416 -135.239 -90.1378 190.887 -206.533 2.65328 GPRESSURE: 416600 74.293 141.96 285.701 34.0003 -119.266 -69.3408 148.747 -217.12 64.4897 PRESSAVG: 416600 91.6314 61.6913 98.0273 1.85139 -148.668 -56.9081 86.9227 -108.139 32.3985 GPRESSAVG: 416600 87.7219 55.1723 94.0885 7.59028 -150.023 -63.9951 86.8299 -104.992 36.7928 TIMING: 416600 CPU: 1260.69, 0.00292849/step Wall: 1260.69, 0.00292849/step, 0.0678435 hours remaining, 205.347656 MB of memory in use. ENERGY: 416600 775.3543 2089.1065 1997.7926 113.6289 -206091.0146 17877.1613 130.5330 0.0000 34113.0328 -148994.4053 297.9176 -183107.4381 -148901.0055 299.1406 -27.9224 6.5055 557250.2103 -8.2126 -8.5027 PRESSURE: 416640 -50.8929 -92.4829 22.5361 -54.4212 -240.17 98.5205 -56.0001 -67.0536 49.0037 GPRESSURE: 416640 -8.22116 -82.0387 65.987 -49.1135 -206.661 84.9025 -41.5166 -144.797 73.655 PRESSAVG: 416640 62.6687 -28.0769 71.524 -28.6561 -102.766 3.13967 -2.9373 -147.646 -33.8139 GPRESSAVG: 416640 69.2484 -34.8428 67.9702 -20.2363 -105.011 7.09817 -2.50017 -156.247 -39.2213 TIMING: 416640 CPU: 1260.81, 0.0028994/step Wall: 1260.81, 0.00289939/step, 0.067137 hours remaining, 205.347656 MB of memory in use. ENERGY: 416640 746.2534 2067.3698 1986.5440 117.9303 -205903.2745 17711.8570 120.9834 0.0000 34089.3756 -149062.9608 297.7110 -183152.3365 -148959.4832 298.4251 -80.6864 -47.0757 557905.1929 -24.6371 -24.9946 PRESSURE: 416680 127.713 52.1091 113.546 105.066 -82.0114 33.7182 81.4201 -53.9997 -71.9671 GPRESSURE: 416680 93.5496 130.266 63.8805 59.1048 -55.9928 40.5921 102.371 18.1031 33.2698 PRESSAVG: 416680 71.2752 55.8549 147.699 107.119 -105.425 -2.37228 78.2772 -135.949 68.7519 GPRESSAVG: 416680 70.1587 66.026 136.722 100.525 -106.345 11.9295 79.0676 -136.267 70.0452 TIMING: 416680 CPU: 1260.92, 0.00290278/step Wall: 1260.92, 0.00290279/step, 0.0671833 hours remaining, 205.347656 MB of memory in use. ENERGY: 416680 749.5582 2081.4813 1982.8043 121.2648 -206199.5553 17753.7439 114.7794 0.0000 34350.9281 -149044.9952 299.9952 -183395.9233 -148939.4571 299.0837 -8.7552 23.6089 557488.8501 11.5340 11.2864 PRESSURE: 416720 41.4103 -217.077 -23.4869 -189.85 -178.422 141.322 83.5712 155.928 -77.283 GPRESSURE: 416720 23.3639 -165.922 -30.6468 -265.444 -111.945 146.751 104.302 170.929 -28.2799 PRESSAVG: 416720 67.1917 10.8488 97.9085 56.7085 -137.488 97.9346 144.361 64.5561 190.031 GPRESSAVG: 416720 65.6853 2.86256 105.31 55.8969 -134.786 86.6008 140.591 58.375 188.413 TIMING: 416720 CPU: 1261.04, 0.00288579/step Wall: 1261.04, 0.00288579/step, 0.0667578 hours remaining, 205.347656 MB of memory in use. ENERGY: 416720 736.2931 2096.6428 2014.8837 108.7273 -205835.7660 17658.2268 119.4537 0.0000 34086.0195 -149015.5190 297.6817 -183101.5386 -148913.0365 299.2300 -71.4316 -38.9537 556999.3506 39.9116 39.7708 PRESSURE: 416760 86.3897 113.525 -36.9103 107.079 -192.894 161.273 94.8349 199.845 -144.143 GPRESSURE: 416760 102.465 96.8868 -79.4641 117.778 -89.8759 188.625 72.9718 162.015 -155.134 PRESSAVG: 416760 81.9223 -45.6373 -101.185 -32.1162 -81.4225 38.0384 24.9477 81.3777 -78.8131 GPRESSAVG: 416760 79.4384 -40.9025 -98.6847 -33.0506 -78.173 36.6611 17.5629 92.4918 -78.46 TIMING: 416760 CPU: 1261.15, 0.00290616/step Wall: 1261.15, 0.00290616/step, 0.0671969 hours remaining, 205.347656 MB of memory in use. ENERGY: 416760 741.8429 2069.3843 1987.1661 120.2826 -205773.2698 17536.6174 115.5530 0.0000 34138.4937 -149063.9298 298.1400 -183202.4235 -148968.2125 298.0160 -83.5491 -47.5148 556352.2683 -26.1045 -25.7316 PRESSURE: 416800 -62.5984 -10.2862 9.81834 -92.15 42.8528 24.0258 95.02 -16.9862 183.413 GPRESSURE: 416800 -27.0806 57.3146 -22.6347 -149.237 73.3179 31.8294 160.508 13.8033 235.731 PRESSAVG: 416800 -93.066 0.138391 -17.8114 -42.2412 45.0859 57.3769 99.9039 56.0071 32.5787 GPRESSAVG: 416800 -89.7036 -5.86004 -23.657 -44.3162 41.2287 49.6171 111.341 53.9474 33.6255 TIMING: 416800 CPU: 1261.27, 0.0029692/step Wall: 1261.27, 0.00296919/step, 0.0686214 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 416800 744.5432 2071.3705 1987.4044 117.5924 -206148.3410 17819.9600 114.0682 0.0000 34194.1965 -149099.2057 298.6264 -183293.4022 -149008.6634 299.8244 54.5558 93.9895 555463.1848 -5.1338 -4.9498 PRESSURE: 416840 275.778 116.357 -129.178 -43.179 -161.624 2.51734 -129.368 -42.203 -100.426 GPRESSURE: 416840 326.652 162.751 -39.9978 -71.1938 -115.238 40.8702 -124.953 -45.3095 -87.8924 PRESSAVG: 416840 -9.91429 112.146 -66.3442 -13.2554 -43.59 61.7554 -32.728 2.89886 48.2732 GPRESSAVG: 416840 -11.603 120.891 -61.2557 -20.8449 -40.3316 65.3515 -37.9615 2.75956 46.4808 TIMING: 416840 CPU: 1261.39, 0.00293043/step Wall: 1261.39, 0.00293044/step, 0.0676931 hours remaining, 205.347656 MB of memory in use. ENERGY: 416840 740.6150 2068.6433 1976.7104 111.4808 -206374.5585 17925.0415 116.2351 0.0000 34313.7670 -149122.0655 299.6707 -183435.8325 -149020.6670 298.9853 4.5760 41.1736 555437.4045 -1.7437 -1.8179 PRESSURE: 416880 184.926 188.433 -94.1951 73.4056 -90.5676 243.316 -62.1499 222.975 283.357 GPRESSURE: 416880 193.545 287.548 -74.9343 -85.1335 -0.301335 237.992 -8.74072 289.547 289.468 PRESSAVG: 416880 180.437 181.579 -20.4314 30.6874 -11.5047 102.246 -19.6007 81.463 21.8532 GPRESSAVG: 416880 181.248 181.349 -17.7957 35.7046 -9.4167 106.693 -14.5801 83.5664 19.131 TIMING: 416880 CPU: 1261.51, 0.00290637/step Wall: 1261.51, 0.00290637/step, 0.0671049 hours remaining, 205.347656 MB of memory in use. ENERGY: 416880 740.9791 2136.3350 1988.1174 115.9668 -206465.4955 18078.2562 124.9384 0.0000 34111.1360 -149169.7666 297.9010 -183280.9027 -149077.0690 298.9531 125.9052 160.9039 555995.0857 63.5953 63.6541 PRESSURE: 416920 113.049 4.99944 -11.801 -24.7979 -130.348 -75.5073 -13.0015 -80.1501 -347.172 GPRESSURE: 416920 62.1727 19.319 14.2838 -61.4519 -121.653 -57.7286 -76.8933 -74.7513 -202.165 PRESSAVG: 416920 91.0797 56.9505 -21.4423 -22.1065 -117.438 79.3768 -10.0288 62.2432 19.4481 GPRESSAVG: 416920 86.426 59.083 -26.1071 -23.9941 -117.848 74.8875 -19.9276 55.8384 24.613 TIMING: 416920 CPU: 1261.62, 0.0029386/step Wall: 1261.62, 0.0029386/step, 0.0678163 hours remaining, 205.347656 MB of memory in use. ENERGY: 416920 745.1651 2101.6213 1965.3889 103.3710 -206227.4726 17803.5835 118.8174 0.0000 34261.2767 -149128.2489 299.2123 -183389.5256 -149035.5875 299.4014 -121.4904 -87.2153 556504.5137 -2.3034 -2.2695 PRESSURE: 416960 -104.961 -135.332 41.3722 -11.1818 98.1193 96.7207 75.5289 117.188 -173.552 GPRESSURE: 416960 -40.8356 -163.574 39.6403 54.5538 65.4303 70.6034 73.7026 120.733 -98.0998 PRESSAVG: 416960 -16.8442 -88.2416 -11.6335 -35.5206 25.2913 28.9692 -3.96178 27.4064 45.6682 GPRESSAVG: 416960 -10.4744 -99.9683 -7.16649 -26.6242 16.1098 34.7419 3.3101 28.2467 48.1687 TIMING: 416960 CPU: 1261.74, 0.00288661/step Wall: 1261.74, 0.00288661/step, 0.0665844 hours remaining, 205.347656 MB of memory in use. ENERGY: 416960 750.9781 2073.7939 1965.1723 101.5643 -206224.2801 17910.3163 116.5570 0.0000 34230.4207 -149075.4773 298.9428 -183305.8981 -148983.5588 299.0117 -60.1313 -24.5017 557410.6056 18.0384 17.9347 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 417000 WRITING COORDINATES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 417000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 417000 25.7587 -101.564 6.05466 -0.662613 -83.377 -60.2887 -53.406 -94.0955 -135.5 GPRESSURE: 417000 22.8626 -114.899 -14.5808 96.6981 31.6002 -38.4841 -20.6506 -94.8325 -159.552 PRESSAVG: 417000 9.51592 -57.3968 28.896 63.8827 82.8922 -36.7588 33.5105 -33.5462 -6.43251 GPRESSAVG: 417000 5.69505 -55.5574 23.8044 61.4656 87.1792 -21.8338 40.5132 -29.1218 -8.38859 TIMING: 417000 CPU: 1261.89, 0.00386437/step Wall: 1261.89, 0.00386437/step, 0.0890951 hours remaining, 205.347656 MB of memory in use. ENERGY: 417000 736.3367 2069.5721 1977.9204 117.6642 -206242.0211 17868.1349 117.0701 0.0000 34236.1156 -149119.2070 298.9925 -183355.3227 -149029.8679 298.9532 -64.3727 -35.0299 557527.9919 28.6585 28.1619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 417000 PRESSURE: 417040 -291.907 -120.985 50.9109 -76.4497 -125.177 125.34 -10.3644 72.1513 21.9065 GPRESSURE: 417040 -279.68 -105.157 -48.2035 -28.9867 -91.9106 54.835 59.3089 70.9541 81.5943 PRESSAVG: 417040 -46.1801 -122.354 -7.49874 -55.4803 3.72059 39.4764 -79.7247 -12.97 1.82404 GPRESSAVG: 417040 -48.9237 -115.699 -14.0801 -54.2829 10.8378 21.7763 -80.1563 -10.1218 -2.0168 TIMING: 417040 CPU: 1262.01, 0.00295135/step Wall: 1262.01, 0.00295135/step, 0.0680122 hours remaining, 205.347656 MB of memory in use. ENERGY: 417040 732.6177 2096.5875 1997.6924 112.6788 -206101.3989 17742.2795 112.8705 0.0000 34220.1378 -149086.5349 298.8530 -183306.6726 -148990.6464 299.9587 -131.7257 -96.6656 558179.8905 -13.5452 -13.3676 PRESSURE: 417080 -176.719 -123.838 -30.149 -76.2796 -454.269 -46.4993 -117.425 -45.5028 -19.8667 GPRESSURE: 417080 -162.511 -77.7695 -104.542 -172.195 -391.722 -8.6007 -35.8218 -67.265 9.79081 PRESSAVG: 417080 -13.4013 -116.306 65.4917 -64.0939 -193.993 -57.9394 -11.8425 -80.4908 84.4347 GPRESSAVG: 417080 -9.86386 -119.321 72.2324 -69.6309 -196.95 -54.5185 -12.8646 -83.1461 83.5606 TIMING: 417080 CPU: 1262.13, 0.0028886/step Wall: 1262.13, 0.0028886/step, 0.0665341 hours remaining, 205.347656 MB of memory in use. ENERGY: 417080 781.9914 2108.1335 1981.3271 103.2254 -206028.8441 17639.6428 116.2783 0.0000 34120.7096 -149177.5360 297.9846 -183298.2455 -149084.3974 298.9138 -216.9515 -181.4805 558018.6207 -40.9867 -41.0845 PRESSURE: 417120 -227.648 -192.456 128.883 -174.958 -112.592 -364.728 5.91861 -274.715 322.174 GPRESSURE: 417120 -156.823 -282.893 106.13 -110.425 -74.8799 -355.644 14.4583 -253.143 306.187 PRESSAVG: 417120 -77.9089 -174.814 135.969 -142.137 -95.5809 -171.868 33.5708 -127.992 121.484 GPRESSAVG: 417120 -76.935 -182.415 146.827 -138.103 -97.8992 -168.959 34.5592 -133.475 123.305 TIMING: 417120 CPU: 1262.24, 0.00288265/step Wall: 1262.24, 0.00288265/step, 0.0663649 hours remaining, 205.347656 MB of memory in use. ENERGY: 417120 703.1900 2097.0911 1958.8007 125.3238 -206420.6506 17804.5725 116.9901 0.0000 34464.8222 -149149.8603 300.9899 -183614.6825 -149049.5328 300.3284 -6.0218 24.8281 556791.9417 -17.3352 -17.1762 PRESSURE: 417160 -4.14041 42.8297 92.9406 22.9674 -192.257 -145.261 -59.2005 -86.8574 87.063 GPRESSURE: 417160 38.2843 54.8067 94.4525 -39.4303 -165.499 -140.249 -95.4409 -69.4902 127.973 PRESSAVG: 417160 -31.0119 -109.755 20.6836 -118.493 -139.374 -271.595 -110.047 -203.085 175.866 GPRESSAVG: 417160 -32.0676 -98.7496 10.6332 -122.854 -141.127 -278.252 -112.132 -192.575 179.354 TIMING: 417160 CPU: 1262.36, 0.00287206/step Wall: 1262.36, 0.00287206/step, 0.0660893 hours remaining, 205.347656 MB of memory in use. ENERGY: 417160 729.8709 2123.7411 1986.4991 114.7057 -206430.8090 17927.8016 112.4272 0.0000 34314.6515 -149121.1119 299.6784 -183435.7634 -149021.1018 299.8719 -36.4449 0.2526 557107.9735 1.8267 2.0529 PRESSURE: 417200 33.2144 161.18 151.933 72.6152 -157.103 -172.874 -88.5813 -173.571 -149.178 GPRESSURE: 417200 73.4313 246.576 187.531 -3.74329 -128.47 -101.077 -145.931 -209.852 -121.463 PRESSAVG: 417200 -4.7806 101.099 169.511 40.8356 -26.5688 -127.409 -25.2919 -96.911 72.0283 GPRESSAVG: 417200 -6.87886 97.3249 176.543 39.5375 -28.323 -124.368 -33.2477 -102.815 75.0551 TIMING: 417200 CPU: 1262.47, 0.00289786/step Wall: 1262.47, 0.00289786/step, 0.0666507 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 417200 746.8394 2077.8533 1977.2739 116.7474 -206051.4263 17755.8144 119.0000 0.0000 34100.5838 -149157.3140 297.8089 -183257.8978 -149057.9760 298.8012 -91.0221 -58.8337 557574.5128 13.5596 13.2844 PRESSURE: 417240 268.833 122.659 162.188 28.9403 -45.772 69.467 -39.2513 126.429 197.059 GPRESSURE: 417240 291.976 80.0397 219.949 108.227 19.8937 163.48 -57.4372 85.6291 201.734 PRESSAVG: 417240 72.4814 108.054 101.936 23.1837 -21.8046 -8.5667 -133.052 -8.15703 -55.5005 GPRESSAVG: 417240 73.3049 97.977 96.6069 28.0655 -20.9555 -10.3592 -129.439 -6.96971 -57.8683 TIMING: 417240 CPU: 1262.59, 0.00295554/step Wall: 1262.59, 0.00295554/step, 0.0679447 hours remaining, 205.347656 MB of memory in use. ENERGY: 417240 741.5871 2052.4143 1983.5354 113.8325 -206316.6924 17969.8077 122.2888 0.0000 34158.1109 -149175.1157 298.3113 -183333.2266 -149079.0354 298.7019 140.0401 171.2013 557014.2923 -1.6079 -1.8397 PRESSURE: 417280 -291.761 79.4954 55.4972 66.182 -331.618 31.3057 -22.8579 117.792 -379.843 GPRESSURE: 417280 -210.648 4.32024 -56.7701 59.7675 -325.215 75.2615 46.2586 93.027 -360.643 PRESSAVG: 417280 20.7693 112.379 128.063 50.3352 8.05067 58.1215 -16.0871 157.307 31.3258 GPRESSAVG: 417280 19.1197 122.622 128.613 42.862 8.7492 55.7757 -17.5232 160.04 31.2805 TIMING: 417280 CPU: 1262.71, 0.00298429/step Wall: 1262.71, 0.00298429/step, 0.0685722 hours remaining, 205.347656 MB of memory in use. ENERGY: 417280 748.0975 2008.1965 1972.7224 129.5869 -205514.3381 17326.1794 123.3365 0.0000 34054.3875 -149151.8314 297.4054 -183206.2189 -149046.4765 297.4355 -334.4073 -298.8354 559853.2768 20.0486 19.7165 PRESSURE: 417320 179.186 -19.6999 -131.297 -8.51784 -94.0201 226.916 -94.179 154.576 -168.078 GPRESSURE: 417320 175.759 -51.6309 -80.7937 -33.3729 -1.12885 184.603 -107.815 174.692 -160.146 PRESSAVG: 417320 17.4577 -4.82304 -79.8372 -6.15274 29.8765 189.965 -93.265 210.479 -94.6455 GPRESSAVG: 417320 20.2951 -6.67267 -82.6681 -4.36396 27.2217 194.984 -87.0996 206.91 -95.9346 TIMING: 417320 CPU: 1262.83, 0.00299241/step Wall: 1262.83, 0.00299241/step, 0.0687257 hours remaining, 205.347656 MB of memory in use. ENERGY: 417320 739.5748 2073.7628 1979.8510 119.2250 -206034.8591 17909.9626 115.3260 0.0000 33976.1722 -149120.9846 296.7224 -183097.1568 -149034.2906 297.2662 -27.6373 4.8280 559234.5880 -15.7704 -16.1392 PRESSURE: 417360 228.076 -205.88 -92.0992 -107.57 30.5654 501.67 19.8602 256.673 255.514 GPRESSURE: 417360 217.671 -210.794 -50.2185 -8.55488 95.4906 433.535 -14.9339 287.084 310.626 PRESSAVG: 417360 72.6099 -107.996 -120.329 -42.7954 81.5996 224.855 -46.2744 51.6823 6.8805 GPRESSAVG: 417360 71.1412 -107.702 -112.11 -42.5898 87.7314 227.316 -48.194 53.4937 3.18423 TIMING: 417360 CPU: 1262.95, 0.00294626/step Wall: 1262.95, 0.00294626/step, 0.0676331 hours remaining, 205.347656 MB of memory in use. ENERGY: 417360 737.0178 2072.7624 1972.5773 109.5901 -206542.6896 18243.4747 116.6340 0.0000 34120.6765 -149169.9568 297.9844 -183290.6333 -149078.5718 298.3139 171.3852 207.9292 558601.6937 53.6967 54.0189 PRESSURE: 417400 339.7 -83.7231 -166.766 17.1415 5.32452 98.3757 -66.7917 -80.5419 77.4494 GPRESSURE: 417400 278.069 -96.5337 -110.631 -13.4739 64.6639 104.21 -102.461 -55.4464 173.777 PRESSAVG: 417400 12.9113 -158.967 -114.485 -61.9776 -62.5072 265.932 -1.97202 30.785 144.028 GPRESSAVG: 417400 8.98517 -156.049 -111.983 -59.3087 -65.4572 263.856 -14.6475 25.1459 149.106 TIMING: 417400 CPU: 1263.06, 0.00287312/step Wall: 1263.06, 0.00287312/step, 0.0659222 hours remaining, 205.347656 MB of memory in use. ENERGY: 417400 715.1974 2112.0528 1981.6922 113.4270 -206632.0330 18215.7799 114.1827 0.0000 34282.3405 -149097.3605 299.3962 -183379.7010 -149002.7167 299.1839 140.8245 172.1701 559141.1443 31.4773 30.8779 PRESSURE: 417440 -130.643 -86.1328 54.7525 37.1425 129.238 279.024 201.35 183.095 -128.222 GPRESSURE: 417440 -87.1441 -205.116 72.7773 52.0011 140.653 280.313 158.277 129.842 -79.0845 PRESSAVG: 417440 91.9587 -128.315 -136.724 -15.7469 41.227 155.022 -13.3674 45.8032 -103.668 GPRESSAVG: 417440 97.0721 -135.125 -131.129 -14.0686 38.4545 151.803 -3.70698 50.3608 -105.089 TIMING: 417440 CPU: 1263.18, 0.00291268/step Wall: 1263.18, 0.00291267/step, 0.0667973 hours remaining, 205.347656 MB of memory in use. ENERGY: 417440 717.8308 2072.0378 1965.2237 111.2853 -206212.8043 18041.2187 116.7934 0.0000 34083.6326 -149104.7819 297.6608 -183188.4145 -149006.4650 299.4439 -43.2088 -8.5251 559396.2537 9.8392 10.1458 PRESSURE: 417480 42.9471 -148.231 -142.583 -69.0748 -183.504 -70.9824 14.089 -129.014 -245.267 GPRESSURE: 417480 49.1457 -99.8245 -93.32 -65.6783 -137.316 -45.4161 -16.5002 -174.294 -195.69 PRESSAVG: 417480 95.2425 -153.981 -91.1901 -55.5886 -141.101 -86.7933 78.5477 -169.335 3.81616 GPRESSAVG: 417480 93.0881 -153.462 -103.366 -57.5632 -140.948 -83.2674 82.6232 -171.308 5.65866 TIMING: 417480 CPU: 1263.3, 0.00291276/step Wall: 1263.3, 0.00291277/step, 0.0667671 hours remaining, 205.347656 MB of memory in use. ENERGY: 417480 753.1911 2055.3924 1968.4876 115.0270 -206180.1895 17893.7742 115.9529 0.0000 34146.6444 -149131.7199 298.2111 -183278.3643 -149033.7375 298.8721 -128.6078 -94.6202 559733.5790 -14.0142 -14.0671 PRESSURE: 417520 -51.1785 -76.0475 -105.357 -78.3676 75.5248 -249.16 0.821602 -196.696 -132.823 GPRESSURE: 417520 -12.5187 -49.5719 -124.372 -95.0852 110.459 -232.838 -77.7279 -183.401 -105.901 PRESSAVG: 417520 -20.2797 -149.244 -52.797 -104.232 182.902 -164.887 85.1415 -179.139 -114.896 GPRESSAVG: 417520 -15.998 -140.884 -48.1781 -114.896 183.855 -161.775 81.9509 -174.208 -122.574 TIMING: 417520 CPU: 1263.41, 0.00292255/step Wall: 1263.41, 0.00292255/step, 0.0669588 hours remaining, 205.347656 MB of memory in use. ENERGY: 417520 719.8477 2028.2886 1992.1245 106.7895 -206611.5267 18278.7263 118.2120 0.0000 34229.1947 -149138.3434 298.9321 -183367.5381 -149038.9050 299.2028 -36.1588 -2.6537 559207.2916 15.9089 15.0944 PRESSURE: 417560 -258.597 -64.8277 -341.661 -100.78 -57.1543 50.6316 -304.778 188.748 136.011 GPRESSURE: 417560 -176.107 -91.042 -265.07 -104.26 -31.1264 48.7089 -283.048 164.446 109.24 PRESSAVG: 417560 -49.5495 4.78032 -193.305 -16.6886 -93.1067 -48.2074 -118.098 58.5989 86.0172 GPRESSAVG: 417560 -52.3383 1.07419 -195.428 -6.17155 -94.1768 -55.4391 -123.404 46.7362 90.878 TIMING: 417560 CPU: 1263.53, 0.00290323/step Wall: 1263.53, 0.00290323/step, 0.066484 hours remaining, 205.347656 MB of memory in use. ENERGY: 417560 727.3524 2106.3968 1968.6871 106.0686 -206318.5947 17913.8053 120.0942 0.0000 34205.9031 -149170.2872 298.7287 -183376.1903 -149065.4538 298.3792 -59.9137 -32.6645 558689.9289 -18.8796 -18.5457 PRESSURE: 417600 -41.8409 199.181 -46.1553 95.2583 -10.8595 18.2666 -50.9337 81.2568 -91.9074 GPRESSURE: 417600 -6.74187 169.238 -14.3698 -15.0451 44.0414 1.39196 -76.9461 164.732 -79.0942 PRESSAVG: 417600 -22.7982 52.4169 -67.6899 -26.894 109.432 -41.1195 -54.9501 68.2643 -10.4894 GPRESSAVG: 417600 -20.0453 45.917 -59.2317 -30.0199 108.084 -37.4275 -53.8552 83.361 -10.3835 TIMING: 417600 CPU: 1263.64, 0.00288462/step Wall: 1263.64, 0.00288462/step, 0.0660257 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 417600 721.3370 2046.3254 1975.9745 117.1042 -206088.8074 17781.4690 118.3488 0.0000 34045.2104 -149283.0381 297.3253 -183328.2485 -149188.5597 298.1256 -48.2026 -13.9316 558153.3298 25.3815 25.8852 PRESSURE: 417640 -213.379 40.993 171.346 -13.4261 56.2381 98.1902 102.383 69.4934 -13.2459 GPRESSURE: 417640 -138.446 169.377 140.745 -23.9649 49.1097 120.601 61.5448 28.6515 19.9904 PRESSAVG: 417640 -26.6886 142.274 14.6806 58.4236 78.4277 44.7375 -30.3311 56.6631 -53.9285 GPRESSAVG: 417640 -30.757 152.499 3.48572 65.7865 79.891 41.9109 -21.8136 48.9396 -51.0433 TIMING: 417640 CPU: 1263.76, 0.00292589/step Wall: 1263.76, 0.00292589/step, 0.0669378 hours remaining, 205.347656 MB of memory in use. ENERGY: 417640 746.5785 2047.0210 1969.3587 111.9921 -206053.9464 17691.9476 111.0423 0.0000 34143.3025 -149232.7038 298.1820 -183376.0063 -149143.1817 298.8536 -56.7956 -23.1153 558497.1749 -0.7298 -0.6364 PRESSURE: 417680 -108.076 -47.9282 41.3094 -43.4907 5.8458 -74.7129 -42.7121 -137.579 -74.3135 GPRESSURE: 417680 -141.678 -69.5808 71.2699 -72.0353 68.9343 23.5277 -80.8979 -152.847 -16.3824 PRESSAVG: 417680 -188.967 61.3257 145.643 35.6406 75.1017 80.718 57.1816 10.7588 3.00696 GPRESSAVG: 417680 -188.322 59.469 151.85 35.8833 77.2485 82.8526 52.9765 23.4982 0.665888 TIMING: 417680 CPU: 1263.88, 0.00294428/step Wall: 1263.88, 0.00294428/step, 0.0673258 hours remaining, 205.347656 MB of memory in use. ENERGY: 417680 766.8756 2032.0923 1974.8508 121.7786 -206253.1029 17869.6406 114.9895 0.0000 34086.4922 -149286.3833 297.6858 -183372.8755 -149186.5326 298.0148 -58.8480 -29.7086 558212.8919 -36.9527 -36.8026 PRESSURE: 417720 -56.5414 -119.601 20.0664 4.7652 149.679 76.2287 -48.949 82.9033 -399.542 GPRESSURE: 417720 -16.5124 -48.6812 34.9122 -21.1716 139.917 104.005 -58.7878 21.4971 -336.444 PRESSAVG: 417720 -44.8602 4.70565 -13.0688 72.2967 98.319 -28.7758 -84.5247 -58.222 42.9379 GPRESSAVG: 417720 -48.9501 4.31371 -16.7119 62.6283 99.2575 -25.5309 -83.4012 -68.9969 48.646 TIMING: 417720 CPU: 1264, 0.00289792/step Wall: 1264, 0.00289792/step, 0.0662335 hours remaining, 205.347656 MB of memory in use. ENERGY: 417720 775.4105 2073.0906 1982.0299 116.4889 -206081.1030 17758.7044 123.0165 0.0000 33946.1809 -149306.1813 296.4604 -183252.3622 -149211.2389 298.2412 -102.1349 -71.0131 558907.0561 32.1322 32.9845 PRESSURE: 417760 118.941 -13.2036 14.1741 143.687 -135.001 -297.76 -17.2668 -249.2 -167.509 GPRESSURE: 417760 106.919 19.7378 40.8201 37.062 -93.4077 -310.709 -52.8352 -211.411 -111.116 PRESSAVG: 417760 188.268 -63.4212 81.0231 83.7978 -5.29665 -50.0413 26.0313 -19.0062 -209.144 GPRESSAVG: 417760 199.479 -58.8419 90.3069 77.4594 -6.70879 -49.6486 19.8345 -20.1935 -219.389 TIMING: 417760 CPU: 1264.11, 0.00289855/step Wall: 1264.11, 0.00289855/step, 0.0662157 hours remaining, 205.347656 MB of memory in use. ENERGY: 417760 733.8645 2078.7034 1968.9628 109.6175 -206236.3942 17765.9893 115.0483 0.0000 34238.4822 -149225.7262 299.0132 -183464.2084 -149124.5340 297.7696 -61.1895 -32.5349 558023.4767 -8.7242 -8.8729 PRESSURE: 417800 68.9608 -331.359 -51.2586 -170.931 110.097 -38.092 -7.99693 -20.6752 -140.911 GPRESSURE: 417800 139.346 -370.223 -26.9239 -212.008 164.449 -66.455 17.7346 -115.499 -147.604 PRESSAVG: 417800 25.1944 -177.763 -9.17071 -11.5749 48.7525 -124.814 22.902 -97.4931 -45.816 GPRESSAVG: 417800 25.8616 -183.699 -9.29569 -5.74833 52.7095 -129.533 23.1025 -97.0493 -48.5375 TIMING: 417800 CPU: 1264.23, 0.00291535/step Wall: 1264.23, 0.00291535/step, 0.0665672 hours remaining, 205.347656 MB of memory in use. ENERGY: 417800 704.3869 2085.8200 1954.3765 111.5147 -206109.7286 17830.5211 117.4819 0.0000 34154.6012 -149151.0264 298.2806 -183305.6276 -149057.1819 298.6508 12.7157 52.0639 558075.4433 9.3770 10.0112 PRESSURE: 417840 -282.451 -166.313 -300.19 -59.1025 229.15 200.561 -220.41 174.716 -41.7545 GPRESSURE: 417840 -161.006 -74.0903 -290.474 -100.147 241.338 347.006 -276.67 90.9674 -83.7156 PRESSAVG: 417840 48.1033 -199.951 -40.2887 -68.4757 53.6948 108.415 19.3724 98.9199 -133.962 GPRESSAVG: 417840 44.8574 -213.544 -51.2386 -58.5449 48.0386 116.452 23.4696 93.0524 -125.342 TIMING: 417840 CPU: 1264.34, 0.00287566/step Wall: 1264.34, 0.00287566/step, 0.065629 hours remaining, 205.347656 MB of memory in use. ENERGY: 417840 722.3932 2059.0704 1972.5257 113.1107 -206500.9944 17972.6808 127.0664 0.0000 34401.0729 -149133.0741 300.4331 -183534.1471 -149039.2253 299.3707 -31.6850 -1.1280 558172.0155 -10.7212 -10.8153 PRESSURE: 417880 78.9725 90.3795 153.234 117.627 -446.541 79.6634 166.855 145.939 -225.064 GPRESSURE: 417880 106.894 129.787 85.6379 103.309 -335.758 -15.3637 211.997 87.3644 -251.531 PRESSAVG: 417880 27.134 19.9648 -30.2028 83.6684 -31.6252 -0.452741 10.0788 31.8459 -82.4913 GPRESSAVG: 417880 22.1578 35.7973 -32.2115 75.5616 -29.5891 -13.2059 14.7066 47.8115 -79.2713 TIMING: 417880 CPU: 1264.46, 0.0028891/step Wall: 1264.46, 0.0028891/step, 0.0659035 hours remaining, 205.347656 MB of memory in use. ENERGY: 417880 753.0082 2128.4614 1975.3669 112.1898 -206217.7991 17690.7455 109.9019 0.0000 34326.3916 -149121.7339 299.7809 -183448.1255 -149019.2819 298.9680 -197.5440 -160.1315 558328.4940 -28.9942 -28.9009 PRESSURE: 417920 -1.25142 -90.0477 -172.934 -167.882 37.1098 -155.765 -150.714 -87.6835 -80.9001 GPRESSURE: 417920 92.4932 -45.2948 -128.778 -218.01 -24.5161 -97.0682 -181.474 -99.9213 -24.4315 PRESSAVG: 417920 61.9004 -28.3568 -26.8713 -59.4599 -73.0901 -22.3745 -27.7242 42.3633 -15.7238 GPRESSAVG: 417920 67.0302 -32.2252 -27.8771 -51.2884 -74.6947 -21.0528 -21.5203 32.6929 -18.8785 TIMING: 417920 CPU: 1264.57, 0.00286531/step Wall: 1264.57, 0.00286532/step, 0.0653292 hours remaining, 205.347656 MB of memory in use. ENERGY: 417920 716.5134 2081.6205 1965.1690 114.8824 -206409.9196 18010.1366 100.1634 0.0000 34276.3441 -149145.0902 299.3438 -183421.4343 -149054.9654 299.6090 -15.0139 14.5152 558620.7157 -8.9712 -8.8477 PRESSURE: 417960 -95.9562 111.436 3.13664 -15.1608 -126.575 61.4994 21.6428 128.311 -299.524 GPRESSURE: 417960 -95.7859 77.6783 5.86732 -73.4901 -56.4004 -8.17089 22.19 123.747 -269.562 PRESSAVG: 417960 152.732 -47.2612 -77.8765 -146.075 138.286 -35.4193 -52.2998 26.9483 -221.395 GPRESSAVG: 417960 149.464 -47.1472 -80.1653 -151.023 143.087 -29.3863 -57.2366 27.087 -221.06 TIMING: 417960 CPU: 1264.69, 0.00289495/step Wall: 1264.69, 0.00289494/step, 0.0659726 hours remaining, 205.347656 MB of memory in use. ENERGY: 417960 730.8911 2058.4311 1925.5897 114.5134 -206232.3244 17854.3454 117.2616 0.0000 34275.4834 -149155.8087 299.3363 -183431.2921 -149051.5183 299.2519 -174.0185 -140.5827 559828.6429 23.2078 23.8302 PRESSURE: 418000 2.37699 -20.9758 -28.9165 -140.888 -33.3799 -231.903 -93.2484 -248.179 -218.669 GPRESSURE: 418000 4.61074 29.7595 106.801 -144.653 -34.0266 -289.166 -87.6385 -216.27 -129.264 PRESSAVG: 418000 77.5798 88.567 -22.9371 -41.9452 -85.1608 -81.1233 -32.0892 -47.248 -128.454 GPRESSAVG: 418000 81.273 101.405 -11.9934 -47.9143 -87.0903 -91.5037 -38.5588 -42.0725 -130.525 TIMING: 418000 CPU: 1264.81, 0.00291255/step Wall: 1264.81, 0.00291255/step, 0.0663415 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 418000 736.9589 2034.4510 1982.1425 110.7864 -206362.9241 17948.6334 119.1032 0.0000 34377.9324 -149052.9163 300.2310 -183430.8487 -148945.8082 298.0405 -83.2239 -52.8932 559172.6308 -45.3449 -45.4475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 418000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 418000 WRITING COORDINATES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 418000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 418040 116.965 164.907 41.427 126.133 54.1916 -25.8354 -128.149 -67.4726 88.662 GPRESSURE: 418040 179.531 90.9935 90.7628 86.2727 25.5917 5.47424 -123.278 -138.117 163.28 PRESSAVG: 418040 83.0064 15.3427 96.5877 -58.0721 -159.726 -74.4376 -30.2652 -117.865 44.1002 GPRESSAVG: 418040 85.0217 9.07015 99.9374 -58.9852 -160.168 -64.9616 -27.9679 -132.161 40.7038 TIMING: 418040 CPU: 1265.06, 0.00629893/step Wall: 1265.06, 0.00629893/step, 0.143406 hours remaining, 205.347656 MB of memory in use. ENERGY: 418040 755.4773 2053.7598 1961.4791 113.4858 -206419.4959 18187.1568 100.2199 0.0000 34138.4346 -149109.4826 298.1394 -183247.9172 -149016.4013 297.9822 86.6061 122.8007 558718.4562 -10.8730 -11.4807 PRESSURE: 418080 -135.501 42.6035 201.671 7.46252 -176.345 -56.9557 28.6069 -143.484 20.5854 GPRESSURE: 418080 -92.8205 115.168 307.78 -45.3722 -120.371 -31.2014 -43.0935 -221.631 20.6366 PRESSAVG: 418080 84.2626 22.1891 209.714 -8.81052 1.48724 -18.9331 33.5959 -71.112 76.8434 GPRESSAVG: 418080 79.41 27.238 204.391 -9.58554 -1.0412 -19.9374 34.7168 -67.7216 84.8981 TIMING: 418080 CPU: 1265.17, 0.00286396/step Wall: 1265.17, 0.00286396/step, 0.065171 hours remaining, 205.347656 MB of memory in use. ENERGY: 418080 731.2301 2038.6565 1979.2630 111.5886 -206058.5458 17792.7732 102.7355 0.0000 34200.5029 -149101.7959 298.6815 -183302.2988 -149006.7012 298.9636 -97.0869 -64.1849 559792.6090 54.1978 54.4223 PRESSURE: 418120 -27.0556 71.9755 201.984 53.6458 23.8101 -119.068 101.771 -172.007 -240.399 GPRESSURE: 418120 81.6028 94.8322 178.07 30.965 3.20712 -92.0897 56.0013 -223.49 -226.462 PRESSAVG: 418120 21.2845 119.183 115.843 87.5653 74.9676 62.396 -21.7515 -29.389 -134.873 GPRESSAVG: 418120 19.7949 111.312 106.334 91.7729 77.4684 60.4422 -22.4505 -27.7837 -136.948 TIMING: 418120 CPU: 1265.29, 0.00290099/step Wall: 1265.29, 0.00290099/step, 0.0659813 hours remaining, 205.347656 MB of memory in use. ENERGY: 418120 721.5350 2010.2053 1982.0297 118.7507 -206213.2075 18113.2189 121.2316 0.0000 33964.2535 -149181.9828 296.6183 -183146.2363 -149078.9391 297.6785 -81.2148 -47.2174 559620.5977 -12.8737 -13.2283 PRESSURE: 418160 -13.4952 -35.298 171.26 -99.2165 204.507 -47.2831 44.1037 -46.5045 -79.9952 GPRESSURE: 418160 -21.962 -61.0862 90.8501 -70.4526 231.472 -10.8806 80.8075 -81.8206 1.14518 PRESSAVG: 418160 58.3462 103.069 36.7218 62.6271 -30.0458 -88.6367 -66.917 -115.06 73.0574 GPRESSAVG: 418160 62.9789 109.124 34.6131 54.2591 -33.6778 -87.1541 -67.9007 -113.813 73.3151 TIMING: 418160 CPU: 1265.4, 0.00288412/step Wall: 1265.4, 0.00288412/step, 0.0655656 hours remaining, 205.347656 MB of memory in use. ENERGY: 418160 749.3185 2070.8872 1962.0987 106.8486 -206528.5664 18005.9917 114.0715 0.0000 34270.7334 -149248.6167 299.2948 -183519.3501 -149153.9779 298.8840 37.0056 70.2184 558428.1950 33.7860 34.2054 PRESSURE: 418200 -353.047 -33.2701 137.015 -69.3586 -384.928 158.243 -2.72889 161.491 73.7735 GPRESSURE: 418200 -326.21 -18.9618 133.581 -64.95 -374.103 80.0382 1.68926 293.438 132.39 PRESSAVG: 418200 -27.4377 40.5737 66.9768 -11.6476 -85.1438 80.7383 -79.2449 100.818 111.046 GPRESSAVG: 418200 -33.1677 26.58 73.7418 1.71391 -79.736 84.2956 -73.6006 97.7956 111.789 TIMING: 418200 CPU: 1265.52, 0.00290769/step Wall: 1265.52, 0.00290769/step, 0.0660691 hours remaining, 205.347656 MB of memory in use. ENERGY: 418200 770.6445 2076.3159 1985.5857 137.9141 -206083.0019 17450.6396 108.8286 0.0000 34294.4636 -149258.6100 299.5021 -183553.0735 -149158.1824 299.0154 -221.4005 -189.3078 559304.0068 -0.5120 -0.3716 PRESSURE: 418240 -244.669 40.0399 58.0236 -31.1207 -397.275 128.932 -26.9356 92.5027 212.455 GPRESSURE: 418240 -186.827 109.963 18.2671 -106.226 -390.435 118.44 -49.6964 135.661 246.517 PRESSAVG: 418240 -81.7617 -69.2798 184.224 -116.81 -137.307 42.3142 64.0175 26.8966 234.739 GPRESSAVG: 418240 -76.8686 -66.018 176.82 -110.944 -140.693 40.285 69.6152 26.0583 233.875 TIMING: 418240 CPU: 1265.64, 0.00289784/step Wall: 1265.64, 0.00289784/step, 0.0658132 hours remaining, 205.347656 MB of memory in use. ENERGY: 418240 729.0028 2077.8781 1965.7248 109.0018 -205935.4876 17685.1216 112.3014 0.0000 34044.1332 -149212.3239 297.3159 -183256.4571 -149111.2190 298.8761 -143.1630 -110.2483 559321.7192 5.2233 5.4378 PRESSURE: 418280 -13.9653 51.5271 -223.502 28.7249 -378.77 134.936 -108.596 52.1361 -43.2873 GPRESSURE: 418280 20.9948 -30.9951 -200.382 61.232 -360.71 131.349 -111.08 63.4248 6.02004 PRESSAVG: 418280 31.7456 48.9173 4.77702 3.57762 -122.853 106.22 20.9107 37.5287 137.391 GPRESSAVG: 418280 33.1728 41.449 8.28878 -5.97135 -124.371 110.106 14.5683 36.9377 136.681 TIMING: 418280 CPU: 1265.75, 0.00288027/step Wall: 1265.75, 0.00288027/step, 0.0653822 hours remaining, 205.347656 MB of memory in use. ENERGY: 418280 706.4779 2014.4415 1996.4490 118.9738 -206149.9504 17687.9059 122.1768 0.0000 34281.4911 -149222.0343 299.3888 -183503.5254 -149115.8470 298.5829 -145.3408 -111.2319 558703.2782 15.4279 15.1610 PRESSURE: 418320 -159.438 2.62435 -131.708 12.6513 -12.3913 -129.71 18.5056 -83.2533 -166.598 GPRESSURE: 418320 -143.693 110.29 -59.3912 56.3603 -24.4357 -119.021 6.69338 -2.21465 -68.0877 PRESSAVG: 418320 50.2207 37.6442 -187.424 27.6971 -172.641 2.18109 -43.6888 -25.3099 65.9296 GPRESSAVG: 418320 47.5254 41.4882 -187.748 33.2477 -172.499 7.50749 -44.5386 -20.4148 69.6147 TIMING: 418320 CPU: 1265.87, 0.00290697/step Wall: 1265.87, 0.00290697/step, 0.0659559 hours remaining, 205.347656 MB of memory in use. ENERGY: 418320 767.0583 2002.5268 2010.4079 113.9728 -206399.9796 17776.1466 120.6852 0.0000 34502.4493 -149106.7328 301.3185 -183609.1821 -149007.8554 298.9749 -112.8092 -78.7387 557820.1205 -18.8304 -18.4530 PRESSURE: 418360 28.3906 -14.0686 -96.0021 -2.77124 -8.86789 -173.863 88.7919 31.5746 -116.466 GPRESSURE: 418360 56.7834 -44.252 -168.173 -54.526 -1.61713 -169.32 59.1184 8.20374 -60.0714 PRESSAVG: 418360 15.2107 17.7486 -193.257 36.2957 -14.2126 -127.809 -34.9074 10.1768 -41.9193 GPRESSAVG: 418360 16.6744 16.5385 -187.306 31.9606 -15.0443 -137.438 -44.915 6.8618 -42.6624 TIMING: 418360 CPU: 1265.98, 0.00292567/step Wall: 1265.98, 0.00292567/step, 0.0663477 hours remaining, 205.347656 MB of memory in use. ENERGY: 418360 786.0040 2063.1778 1993.6860 110.8953 -206275.3470 18039.8342 117.3929 0.0000 34147.8983 -149016.4584 298.2221 -183164.3567 -148920.4364 298.6428 -32.3146 -1.6350 558189.3691 -13.6404 -13.6774 PRESSURE: 418400 93.121 -79.1374 -177.225 -65.6328 -51.2539 127.59 26.3461 404.811 8.46698 GPRESSURE: 418400 123.392 -82.5446 -235.224 -124.926 8.13453 81.6401 47.2281 387.103 16.1129 PRESSAVG: 418400 97.8908 -58.5884 -153.28 -53.2525 8.19911 -67.3077 45.7617 185.338 -18.8142 GPRESSAVG: 418400 96.041 -54.8541 -160.36 -55.7144 9.87297 -53.6003 45.6184 181.906 -18.477 TIMING: 418400 CPU: 1266.1, 0.00289443/step Wall: 1266.1, 0.00289443/step, 0.0656071 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 418400 740.4020 2007.5530 2000.3181 107.0860 -206222.8116 17949.2935 119.0783 0.0000 34251.0300 -149048.0507 299.1228 -183299.0807 -148951.1213 298.9307 16.7780 49.2133 557674.3273 29.0919 29.1457 PRESSURE: 418440 -78.3775 28.0756 -186.251 70.0673 -107.828 -25.4894 -50.0961 225.707 -338.697 GPRESSURE: 418440 -56.271 -11.9895 -158.502 42.997 -70.125 -3.87852 -96.1942 192.001 -293.324 PRESSAVG: 418440 32.1906 -16.0914 -124.547 5.9318 -7.33973 -84.2486 45.8493 190.614 -55.448 GPRESSAVG: 418440 34.1709 -18.5814 -125.137 13.3317 -0.776991 -99.3854 50.9973 202.919 -63.3414 TIMING: 418440 CPU: 1266.22, 0.00289125/step Wall: 1266.22, 0.00289125/step, 0.0655029 hours remaining, 205.347656 MB of memory in use. ENERGY: 418440 735.3739 2058.0454 1952.1606 128.0406 -206296.9317 17834.9746 119.4012 0.0000 34446.8335 -149022.1020 300.8328 -183468.9355 -148923.1364 298.5840 -174.9674 -139.9066 557493.3590 -10.1990 -9.9825 PRESSURE: 418480 -267.878 -131.737 45.1634 -53.5818 -92.2892 -60.2527 19.2495 54.1728 -81.0699 GPRESSURE: 418480 -252.856 -165.912 -46.3962 47.9058 -51.3898 -24.7433 147.161 99.4328 -28.0151 PRESSAVG: 418480 -24.4507 48.0909 -4.68124 109.691 -8.34421 -52.9199 58.151 134.051 35.7623 GPRESSAVG: 418480 -26.0626 51.9266 -2.2007 114.301 -12.2421 -44.1033 53.9001 126.995 41.4743 TIMING: 418480 CPU: 1266.33, 0.00289021/step Wall: 1266.33, 0.00289022/step, 0.0654473 hours remaining, 205.347656 MB of memory in use. ENERGY: 418480 739.9580 2052.6424 1971.4584 101.1017 -206093.4801 17799.6512 108.2371 0.0000 34299.5973 -149020.8340 299.5469 -183320.4313 -148925.6469 299.8692 -147.0792 -110.7537 556843.9311 0.9891 1.0565 PRESSURE: 418520 -197.406 176.425 93.6446 243.87 40.2653 148.075 -53.7968 138.51 -207.689 GPRESSURE: 418520 -208.451 166.387 59.0824 206.335 95.842 134.821 -71.4123 159.406 -152.095 PRESSAVG: 418520 13.689 15.4999 87.0709 103.495 0.243191 -25.616 -4.33716 24.4748 -116.493 GPRESSAVG: 418520 14.0833 20.3409 91.5394 92.4952 -0.0650902 -37.6717 8.50304 30.8155 -115.889 TIMING: 418520 CPU: 1266.45, 0.0028954/step Wall: 1266.45, 0.0028954/step, 0.0655325 hours remaining, 205.347656 MB of memory in use. ENERGY: 418520 758.3409 2075.4669 1984.3315 116.6481 -206215.9506 17840.3758 120.2604 0.0000 34254.6149 -149065.9120 299.1541 -183320.5270 -148969.0334 300.1295 -121.6099 -88.2346 557136.7882 -34.1868 -33.9569 PRESSURE: 418560 -126.57 51.7903 226.554 122.971 -38.1023 -30.3209 151.644 -28.6576 -199.643 GPRESSURE: 418560 -63.0054 -23.2502 98.2454 181.281 -23.5157 -45.7219 197.482 -4.92939 -177.992 PRESSAVG: 418560 -90.5384 68.5543 142.882 136.579 139.886 86.6989 30.7801 79.2581 -61.8678 GPRESSAVG: 418560 -92.4677 67.7136 134.264 136.738 143.948 91.8576 30.0586 73.4723 -62.6753 TIMING: 418560 CPU: 1266.56, 0.00291449/step Wall: 1266.56, 0.00291448/step, 0.0659321 hours remaining, 205.347656 MB of memory in use. ENERGY: 418560 735.3693 2073.6778 1965.7908 129.3991 -206157.9395 17834.9550 122.6462 0.0000 34191.8301 -149104.2713 298.6058 -183296.1014 -149000.3563 299.2081 -121.4386 -88.1711 557859.3386 -4.1735 -3.7317 PRESSURE: 418600 171.374 143.056 -142.765 167.55 385.895 163.24 -165.357 114.576 -28.0321 GPRESSURE: 418600 138.154 129.965 -104.514 245.356 442.473 144.265 -204.077 -4.00911 46.0954 PRESSAVG: 418600 8.3543 88.4786 21.0306 134.217 129.186 74.1044 -23.1842 63.1716 -157.317 GPRESSAVG: 418600 7.96472 83.5025 27.5314 144.613 127.069 76.6367 -22.1139 55.2104 -153.02 TIMING: 418600 CPU: 1266.68, 0.0028852/step Wall: 1266.68, 0.0028852/step, 0.0652377 hours remaining, 205.347656 MB of memory in use. ENERGY: 418600 723.4866 2074.6842 1977.4705 103.8583 -206353.0119 18109.3883 117.8417 0.0000 34136.2718 -149110.0104 298.1206 -183246.2822 -149015.6149 298.9125 176.4124 208.9074 557491.4670 -6.5923 -5.9953 PRESSURE: 418640 -328.291 -156.502 -75.3785 -219.696 117.566 253.883 -66.1346 121.529 -208.979 GPRESSURE: 418640 -335.948 -51.5569 -128.402 -178.731 156.795 270.926 22.6753 39.2316 -143.574 PRESSAVG: 418640 -136.866 80.6588 -47.635 63.5748 109.491 166.283 -53.8571 58.084 -14.0725 GPRESSAVG: 418640 -131.787 75.6494 -50.4677 62.9575 104.47 155.068 -51.8313 66.1104 -14.7415 TIMING: 418640 CPU: 1266.8, 0.0029486/step Wall: 1266.8, 0.0029486/step, 0.0666383 hours remaining, 205.347656 MB of memory in use. ENERGY: 418640 745.0578 2055.1421 1986.4695 109.9783 -206235.4982 17811.7040 117.4593 0.0000 34275.7603 -149133.9269 299.3387 -183409.6873 -149039.1271 298.2150 -139.9013 -107.5755 557683.5680 -13.8161 -14.0194 PRESSURE: 418680 178.064 -0.391351 163.243 -71.5078 59.9136 131.222 277.627 126.123 31.9266 GPRESSURE: 418680 197.882 -57.1056 168.381 -61.9535 29.2037 85.6334 216.851 124.67 134.879 PRESSAVG: 418680 135.899 -49.5528 -51.6149 -125.72 49.5397 105.436 3.75999 22.3096 -22.3215 GPRESSAVG: 418680 133.749 -45.5323 -52.7979 -135.056 52.4207 118.691 -1.14954 18.0989 -22.4384 TIMING: 418680 CPU: 1266.91, 0.00292517/step Wall: 1266.91, 0.00292517/step, 0.0660763 hours remaining, 205.347656 MB of memory in use. ENERGY: 418680 724.6751 2085.3352 1987.0397 121.2572 -206067.1395 17858.8040 117.5735 0.0000 34104.3630 -149068.0918 297.8419 -183172.4548 -148977.5178 298.6163 89.9681 120.6551 557192.6128 54.3723 54.5773 PRESSURE: 418720 141.435 -113.719 -219.395 -166.211 -20.7947 8.09232 -51.2974 30.079 46.713 GPRESSURE: 418720 150.694 -46.0215 -109.618 -129.646 8.50966 29.7586 -34.7708 -33.5224 110.409 PRESSAVG: 418720 -8.92749 44.5037 -34.0401 -13.8613 17.8967 28.2343 104.466 51.1267 -64.977 GPRESSAVG: 418720 -11.2008 42.8472 -24.9009 -7.84494 18.13 28.144 94.322 50.9215 -63.1432 TIMING: 418720 CPU: 1267.03, 0.00293462/step Wall: 1267.03, 0.00293462/step, 0.0662572 hours remaining, 205.347656 MB of memory in use. ENERGY: 418720 748.7463 2085.7343 1968.7739 124.0048 -206177.6632 17851.9985 107.6142 0.0000 34277.7911 -149013.0001 299.3565 -183290.7911 -148913.4843 298.7738 55.7843 89.8708 556787.8044 -18.6693 -18.7380 PRESSURE: 418760 -215.474 30.0115 -186.623 -4.72136 -87.6265 58.2409 -8.9301 21.6521 22.5414 GPRESSURE: 418760 -234.705 -31.6648 -152.31 -26.5873 -21.995 137.372 -1.98096 49.3976 73.2468 PRESSAVG: 418760 33.9135 1.58837 -159.004 -34.3882 78.6971 160.68 11.849 162.038 -59.8749 GPRESSAVG: 418760 36.4417 -1.3043 -169.672 -35.7518 78.511 155.923 30.9477 167.11 -61.2498 TIMING: 418760 CPU: 1267.15, 0.00289626/step Wall: 1267.15, 0.00289626/step, 0.0653589 hours remaining, 205.347656 MB of memory in use. ENERGY: 418760 744.1419 2099.8536 1973.5974 129.7427 -205948.7845 17662.4822 110.1585 0.0000 34331.0853 -148897.7229 299.8219 -183228.8082 -148796.0639 300.5451 -93.5196 -61.1510 557335.3870 17.5786 17.9010 PRESSURE: 418800 34.494 26.4153 -201.994 -53.2351 -238.734 2.66834 -15.7296 -63.2774 -302.222 GPRESSURE: 418800 64.1791 37.1347 -167.593 -43.9425 -227.742 -79.9328 -8.66498 -54.4917 -252.734 PRESSAVG: 418800 65.4001 71.3132 -220.342 4.27488 -48.7517 -7.67629 -34.3402 -71.401 -62.8519 GPRESSAVG: 418800 62.0051 69.46 -213.525 1.39418 -50.2504 -10.9309 -54.0992 -63.1648 -59.0231 TIMING: 418800 CPU: 1267.26, 0.00291655/step Wall: 1267.26, 0.00291655/step, 0.0657845 hours remaining, 205.347656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 418800 722.3427 2073.0484 1972.0997 105.5498 -205540.3299 17472.9876 113.8523 0.0000 34218.3145 -148862.1348 298.8371 -183080.4493 -148761.6352 299.3600 -168.8207 -138.7654 558553.3640 -15.4012 -15.7561 PRESSURE: 418840 -109.349 243.722 -535.548 147.133 31.2948 196.76 -384.069 111.167 -162.105 GPRESSURE: 418840 -98.3619 295.512 -510.715 59.2997 114.887 261.666 -386.296 33.1882 -134.375 PRESSAVG: 418840 -12.3422 220.696 -251.549 130.317 -22.6212 111.599 -86.9998 43.3182 104.796 GPRESSAVG: 418840 -12.7831 228.462 -250.367 129.196 -16.9816 107.264 -77.8717 41.6151 100.533 TIMING: 418840 CPU: 1267.38, 0.00289816/step Wall: 1267.38, 0.00289815/step, 0.0653372 hours remaining, 205.347656 MB of memory in use. ENERGY: 418840 758.2516 2063.8316 1981.7641 118.2141 -205958.5158 17745.5525 105.2546 0.0000 34318.4302 -148867.2170 299.7114 -183185.6472 -148772.4957 299.1039 -80.0533 -39.2831 558102.0529 23.2777 23.5893 PRESSURE: 418880 100.505 -70.7757 -227.037 -106.377 31.8305 -62.4166 -115.675 -95.8184 -110.744 GPRESSURE: 418880 156.402 -23.8843 -229.829 -146.314 -0.304764 -47.9396 -92.0614 -51.8201 -32.3621 PRESSAVG: 418880 34.7195 31.9688 -272.663 -31.391 -16.1918 43.7937 -132.14 -21.4319 -161.642 GPRESSAVG: 418880 30.92 36.5869 -269.011 -30.9874 -24.2761 54.2595 -145.472 -31.0996 -149.379 TIMING: 418880 CPU: 1267.5, 0.0029147/step Wall: 1267.5, 0.0029147/step, 0.0656779 hours remaining, 205.347656 MB of memory in use. ENERGY: 418880 709.8027 2146.2902 1970.1265 115.0073 -206133.9658 17859.2112 107.4992 0.0000 34433.9619 -148792.0668 300.7204 -183226.0287 -148709.9299 299.0493 7.1971 41.2451 558184.9786 -47.7047 -47.5782 PRESSURE: 418920 -136.497 -19.3118 -34.5706 -33.8246 -20.4134 -45.5599 43.6949 -18.2041 44.6466 GPRESSURE: 418920 -137.868 -32.9754 -127.675 4.29347 51.9919 -74.1397 35.2763 -45.5589 72.9249 PRESSAVG: 418920 -4.66775 13.9074 -167.928 -9.81084 -89.809 66.6027 -79.4266 64.5813 43.8582 GPRESSAVG: 418920 -2.02079 5.18278 -167.308 -4.70653 -85.595 61.0272 -72.5456 64.0167 35.3889 TIMING: 418920 CPU: 1267.61, 0.00287098/step Wall: 1267.61, 0.00287099/step, 0.064661 hours remaining, 205.347656 MB of memory in use. ENERGY: 418920 771.9427 2081.5461 1985.0482 116.5779 -206047.2481 17806.0257 114.0412 0.0000 34389.3700 -148782.6963 300.3309 -183172.0663 -148694.2756 300.0156 -37.4212 -4.3172 558601.0515 -16.8728 -17.4090 PRESSURE: 418960 -22.5247 -6.76135 -15.8744 53.5751 23.9851 74.707 58.4589 132.173 -115.402 GPRESSURE: 418960 20.6612 -17.2228 0.587397 28.1226 27.884 91.5969 25.9346 143.096 -57.891 PRESSAVG: 418960 34.021 35.9786 -84.3658 51.3887 159.197 -23.4127 -21.1419 22.8938 -202.237 GPRESSAVG: 418960 43.1815 43.0242 -89.862 36.9335 159.399 -25.6771 -16.9776 21.3656 -211.136 TIMING: 418960 CPU: 1267.73, 0.00288725/step Wall: 1267.73, 0.00288725/step, 0.0649952 hours remaining, 205.347656 MB of memory in use. ENERGY: 418960 755.1046 2087.3058 1959.4338 100.0221 -205943.4417 17818.7416 117.0813 0.0000 34243.5420 -148862.2105 299.0574 -183105.7525 -148756.8962 300.2911 -37.9804 -3.1153 558453.0758 -3.0063 -2.8517 PRESSURE: 419000 -56.0989 -54.7978 -48.143 66.3065 231.396 -120.673 9.66238 -47.2397 2.29298 GPRESSURE: 419000 -45.5247 -125.149 -88.3597 143.615 248.245 -157.077 71.6523 -112.715 73.9947 PRESSAVG: 419000 -114.717 -82.4666 -25.797 20.5986 23.6111 28.8792 51.4854 105.469 -60.1855 GPRESSAVG: 419000 -119.282 -92.8 -29.9078 36.6164 24.3812 29.9053 50.938 104.714 -58.0964 TIMING: 419000 CPU: 1267.85, 0.00297651/step Wall: 1267.85, 0.00297651/step, 0.0669715 hours remaining, 205.347656 MB of memory in use. ENERGY: 419000 769.3479 2128.0685 1992.5199 121.6822 -206445.2994 18126.3799 120.0897 0.0000 34349.7814 -148837.4299 299.9852 -183187.2114 -148751.1566 299.4765 59.1966 92.2384 557704.7078 -50.4303 -50.9991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 419000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 419000 WRITING COORDINATES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 419000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 419040 9.39079 2.78891 79.9571 126.76 282.052 43.8262 18.0232 -2.65662 291.136 GPRESSURE: 419040 75.9185 83.9838 141.888 82.0671 300.501 72.0473 -71.6627 74.554 302.579 PRESSAVG: 419040 -3.25166 -34.5089 -15.298 90.2483 126.969 2.91348 -7.09624 7.23307 131.747 GPRESSAVG: 419040 4.70104 -38.0612 -16.2445 86.776 118.11 -0.165632 -13.8122 15.7257 130.935 TIMING: 419040 CPU: 1268.07, 0.00554409/step Wall: 1268.07, 0.00554409/step, 0.12468 hours remaining, 205.472656 MB of memory in use. ENERGY: 419040 759.8769 2113.0059 1989.4292 101.7086 -206598.9603 18278.6343 114.9114 0.0000 34371.7565 -148869.6375 300.1771 -183241.3940 -148772.0965 300.3250 194.1930 226.3327 556454.0619 85.1548 84.5819 PRESSURE: 419080 -49.4142 -125.059 86.9689 -47.6842 -215.26 280.222 -60.2239 174.288 -345.883 GPRESSURE: 419080 -57.1144 -114.306 46.3196 -52.145 -142.357 348.894 -76.4957 166.815 -307.856 PRESSAVG: 419080 43.5727 -62.7932 107.332 34.4144 7.6851 179.706 5.75101 105.454 -7.98174 GPRESSAVG: 419080 36.0858 -44.5377 110.073 27.0419 19.0994 188.403 12.741 96.1356 -10.7354 TIMING: 419080 CPU: 1268.18, 0.00289768/step Wall: 1268.18, 0.00289768/step, 0.0651334 hours remaining, 205.472656 MB of memory in use. ENERGY: 419080 719.8953 2144.3729 1993.9091 112.5370 -205947.4944 17683.7624 115.8613 0.0000 34366.5767 -148810.5797 300.1319 -183177.1563 -148717.2531 300.1702 -203.5193 -169.1092 557981.6991 14.4254 14.8166 PRESSURE: 419120 -155.481 255.883 128.808 255.605 23.2273 239.23 -90.0985 169.274 118.455 GPRESSURE: 419120 -106.998 208.219 100.039 251.412 51.9677 199.253 -14.0389 101.418 125.142 PRESSAVG: 419120 -107.299 -11.6515 132.931 35.1365 -67.1393 95.3935 -72.7313 -5.25682 -7.30199 GPRESSAVG: 419120 -107.099 -19.8157 130.583 39.3404 -72.3823 96.0936 -68.3403 -3.97787 -3.09019 TIMING: 419120 CPU: 1268.3, 0.00289927/step Wall: 1268.3, 0.00289927/step, 0.065137 hours remaining, 205.472656 MB of memory in use. ENERGY: 419120 706.7015 2096.4228 1996.1532 103.4988 -205834.1353 17843.0570 104.7649 0.0000 34202.7697 -148780.7673 298.7013 -182983.5371 -148682.4546 299.9329 -4.5999 23.3703 558392.6777 -60.5802 -60.8571 PRESSURE: 419160 260.876 -73.1258 281.276 -88.0261 -12.423 -126.468 38.0106 -154.022 -77.2843 GPRESSURE: 419160 296.157 -33.286 274.733 -78.6876 18.2587 -170.906 4.8654 -48.1983 -45.5631 PRESSAVG: 419160 62.084 111.774 245.145 101.375 -85.3087 14.2875 10.391 -44.0931 -13.7451 GPRESSAVG: 419160 59.4627 108.212 247.191 104.695 -83.6839 3.71907 3.58655 -27.0472 -11.8017 TIMING: 419160 CPU: 1268.41, 0.0028944/step Wall: 1268.41, 0.0028944/step, 0.0649954 hours remaining, 205.472656 MB of memory in use. ENERGY: 419160 776.6773 2103.4482 1988.6109 121.4917 -206033.7004 18073.0389 105.0340 0.0000 34108.5407 -148756.8585 297.8784 -182865.3992 -148663.3518 298.5275 57.0563 89.6175 558756.3271 -12.3232 -12.0076 PRESSURE: 419200 -59.5045 148.114 134.14 148.063 272.059 -182.423 -55.2878 -145.512 -33.1463 GPRESSURE: 419200 -20.3672 112.15 262.652 130.061 300.925 -237.463 -137.993 -152.808 -9.29396 PRESSAVG: 419200 40.7965 -11.1525 209.644 -18.4382 17.0695 -97.0431 -7.42051 -82.9505 27.3704 GPRESSAVG: 419200 41.0594 -13.0744 220.336 -25.6183 18.2238 -89.3132 -8.48115 -94.8054 24.8961 TIMING: 419200 CPU: 1268.53, 0.00290345/step Wall: 1268.53, 0.00290345/step, 0.0651664 hours remaining, 205.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 419200 761.6633 2124.4188 1983.2570 116.8924 -206111.2304 17974.0289 116.4798 0.0000 34390.7418 -148643.7484 300.3429 -183034.4903 -148551.3784 299.7115 59.8028 90.4214 558859.5570 28.4122 28.0598 PRESSURE: 419240 -131.361 -36.7267 205.316 -75.4361 189.455 53.2911 98.4261 67.8237 203.935 GPRESSURE: 419240 -66.4665 -86.9207 153.987 10.5894 93.6682 120.091 128.533 132.068 326.029 PRESSAVG: 419240 -166.711 109.666 213.685 91.3985 100.522 -13.2511 63.2408 18.1866 62.4884 GPRESSAVG: 419240 -163.488 113.993 204.68 94.7561 96.0867 -7.802 66.2281 9.41912 63.8611 TIMING: 419240 CPU: 1268.65, 0.00287642/step Wall: 1268.65, 0.00287641/step, 0.0645276 hours remaining, 205.472656 MB of memory in use. ENERGY: 419240 767.5328 2099.6483 1997.2486 114.9606 -205875.1999 17800.9473 116.1091 0.0000 34390.7795 -148587.9738 300.3432 -182978.7532 -148489.7285 300.5197 87.3430 117.7436 559116.8139 -1.2334 -1.1801 PRESSURE: 419280 179.356 147.216 51.9709 36.0187 250.939 -63.3516 16.2604 -79.5002 350.628 GPRESSURE: 419280 247.902 152.403 -12.8008 -40.4602 239.999 -7.93817 -13.3265 -188.673 376.336 PRESSAVG: 419280 9.0689 31.2125 92.0844 -39.3198 -89.0036 -108.292 27.2811 -101.875 113.709 GPRESSAVG: 419280 13.655 27.3217 91.8619 -42.7857 -85.931 -117.687 28.0721 -95.0553 104.712 TIMING: 419280 CPU: 1268.76, 0.00288926/step Wall: 1268.76, 0.00288925/step, 0.0647835 hours remaining, 205.472656 MB of memory in use. ENERGY: 419280 748.9630 2185.1865 1995.9623 116.2703 -206337.1007 18176.8731 115.6948 0.0000 34320.3824 -148677.7683 299.7284 -182998.1508 -148577.4402 299.8635 260.3077 288.0794 558799.5913 11.2581 10.8119 PRESSURE: 419320 35.5649 149.73 91.2985 26.2788 40.6889 -233.035 41.7906 -242.631 171.553 GPRESSURE: 419320 39.5495 244.971 90.8421 -8.65286 130.239 -242.716 -6.35179 -264.997 192.223 PRESSAVG: 419320 -59.6607 200.611 99.7555 73.3486 49.5395 -44.4195 66.696 -81.3837 110 GPRESSAVG: 419320 -70.0445 209.079 102.844 75.4255 53.8293 -41.4997 57.8777 -76.6545 116.07 TIMING: 419320 CPU: 1268.88, 0.00291383/step Wall: 1268.88, 0.00291383/step, 0.0653021 hours remaining, 205.472656 MB of memory in use. ENERGY: 419320 742.9490 2157.9243 1973.4073 107.2001 -205785.6154 17864.5204 116.5296 0.0000 34290.3511 -148532.7335 299.4662 -182823.0846 -148435.1859 301.0256 82.6022 120.6705 559281.2619 33.2928 33.2850 PRESSURE: 419360 182.759 51.9397 0.311198 -42.6533 55.6334 37.5518 -0.536966 27.8789 139.58 GPRESSURE: 419360 193.46 65.5018 58.717 -68.5278 139.665 -7.97736 19.7375 57.3779 160.652 PRESSAVG: 419360 -113.068 127.867 44.335 18.0927 63.9025 -108.611 1.54288 -117.969 -32.2174 GPRESSAVG: 419360 -114.699 124.614 44.4941 13.4978 57.8329 -114.603 11.151 -120.406 -24.7647 TIMING: 419360 CPU: 1268.99, 0.00287857/step Wall: 1268.99, 0.00287857/step, 0.06448 hours remaining, 205.472656 MB of memory in use. ENERGY: 419360 732.9675 2120.2840 1991.6217 115.4397 -206004.7755 18088.5043 113.4825 0.0000 34314.0160 -148528.4598 299.6728 -182842.4759 -148434.7981 300.0559 125.9906 164.5925 559104.7699 -27.1275 -27.2104 PRESSURE: 419400 -183.224 -76.3236 152.188 -105.723 59.519 -28.0283 191.362 -69.5886 -29.8292 GPRESSURE: 419400 -184.844 -84.1131 152.038 -58.3335 157.989 -42.2654 209.639 -36.2987 -18.4078 PRESSAVG: 419400 -197.358 110.692 17.6297 48.1883 51.4725 23.7088 43.7265 -11.3093 38.4308 GPRESSAVG: 419400 -194.09 100.801 14.98 51.711 50.6699 22.5109 31.358 -7.26179 36.0027 TIMING: 419400 CPU: 1269.11, 0.00287334/step Wall: 1269.11, 0.00287334/step, 0.0643308 hours remaining, 205.472656 MB of memory in use. ENERGY: 419400 757.9146 2122.3989 1991.3352 117.6773 -206081.0725 17926.4765 115.3304 0.0000 34537.0258 -148512.9138 301.6204 -183049.9396 -148413.1038 301.2457 -51.1780 -15.0876 558730.6056 -35.8182 -35.8059 PRESSURE: 419440 -30.6792 -34.1931 73.3333 -9.68138 134.017 28.7648 82.1043 58.1874 -164.658 GPRESSURE: 419440 50.8409 19.4395 140.01 -57.3702 149.713 55.9959 37.5567 76.1395 -169.978 PRESSAVG: 419440 -123.81 -80.0759 -47.0214 -77.169 226.951 14.8073 -19.9713 9.39474 -145.91 GPRESSAVG: 419440 -120.835 -74.2766 -44.0882 -72.5795 228.458 19.5992 -10.2476 0.736437 -151.168 TIMING: 419440 CPU: 1269.22, 0.00288871/step Wall: 1269.22, 0.00288871/step, 0.064643 hours remaining, 205.472656 MB of memory in use. ENERGY: 419440 746.4473 2116.4635 1971.9041 120.6845 -205853.4022 17808.0077 113.2387 0.0000 34440.9323 -148535.7241 300.7812 -182976.6564 -148442.4968 301.0413 -20.4401 10.1918 559040.1883 -14.2562 -14.5150 PRESSURE: 419480 -37.918 86.9734 76.7622 98.7254 -163.123 59.478 93.0414 96.1133 -387.157 GPRESSURE: 419480 -63.8386 113.606 109.465 34.9452 -124.208 66.8602 113.014 125.841 -301.473 PRESSAVG: 419480 151.86 0.17513 18.7701 15.6171 -81.2674 93.8154 13.6401 146.36 -36.306 GPRESSAVG: 419480 145.273 -3.40181 8.85163 11.1753 -76.5072 89.5915 8.88925 148.165 -35.3209 TIMING: 419480 CPU: 1269.34, 0.002872/step Wall: 1269.34, 0.00287201/step, 0.0642372 hours remaining, 205.472656 MB of memory in use. ENERGY: 419480 734.6404 2138.9545 1995.1720 121.1362 -205951.9336 17652.5251 110.8728 0.0000 34593.6763 -148604.9562 302.1152 -183198.6325 -148507.2092 300.6317 -196.0660 -163.1735 557913.3980 11.4289 11.1484 PRESSURE: 419520 -45.4166 -247.409 37.2316 -217.084 -66.4908 -165.258 13.2787 -110.655 163.516 GPRESSURE: 419520 47.9302 -252.692 78.8747 -298.292 -27.6308 -63.1594 -4.42145 -54.7679 121.54 PRESSAVG: 419520 -96.6082 -50.9566 38.1053 -31.5669 43.1956 21.0718 35.8807 64.863 50.1969 GPRESSAVG: 419520 -92.4264 -42.0887 43.7628 -35.8217 33.0136 20.8207 31.7937 64.3112 55.7113 TIMING: 419520 CPU: 1269.45, 0.00288971/step Wall: 1269.45, 0.00288971/step, 0.064601 hours remaining, 205.472656 MB of memory in use. ENERGY: 419520 753.7743 2041.0391 1971.7180 115.4527 -206001.7852 17972.0996 107.6273 0.0000 34416.7951 -148623.2792 300.5704 -183040.0743 -148522.4653 300.4605 17.2029 47.2798 557913.6702 -1.0719 -1.2338 PRESSURE: 419560 -236.703 -183.156 -151.736 -99.6084 -74.0283 -32.1918 -176.85 47.7196 -149.567 GPRESSURE: 419560 -232.649 -106.119 -122.843 -71.6192 -27.7471 -9.71518 -144.134 99.1888 -104.036 PRESSAVG: 419560 29.6879 -184.514 -71.9541 -129.74 -51.6004 23.4192 -102.721 70.1827 -54.1376 GPRESSAVG: 419560 27.0577 -177.735 -66.7408 -137.571 -44.998 31.7765 -101.981 64.423 -57.0046 TIMING: 419560 CPU: 1269.57, 0.00287181/step Wall: 1269.57, 0.00287181/step, 0.0641691 hours remaining, 205.472656 MB of memory in use. ENERGY: 419560 770.9910 2086.4895 1987.9542 116.1219 -206074.3561 17871.2044 113.5740 0.0000 34486.5292 -148641.4917 301.1794 -183128.0209 -148547.6164 299.5422 -153.4326 -121.4773 559421.1157 -25.3500 -24.9817 PRESSURE: 419600 -67.1964 48.9689 78.8346 137.455 1.671 -241.515 83.7856 -138.299 213.81 GPRESSURE: 419600 -9.10526 32.6645 70.8604 139.707 21.2685 -232.837 97.2667 -106.867 238.975 PRESSAVG: 419600 -84.0474 -47.2765 28.3301 45.3288 109.766 -192.654 22.5824 -87.2856 31.0623 GPRESSAVG: 419600 -80.151 -49.3641 23.2166 56.8526 111.582 -197.639 31.8059 -79.28 24.6768 TIMING: 419600 CPU: 1269.68, 0.00287716/step Wall: 1269.68, 0.00287716/step, 0.0642567 hours remaining, 205.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 419600 797.2378 2073.3280 1980.9892 117.5442 -206051.8975 17969.9015 105.6856 0.0000 34416.4473 -148590.7638 300.5674 -183007.2112 -148494.9634 300.4783 49.4282 83.7128 559241.0029 18.9270 18.7027 PRESSURE: 419640 224.683 62.7643 -5.10279 90.2812 233.527 14.5662 5.52592 57.8107 -24.1659 GPRESSURE: 419640 182.268 35.7996 -49.1236 78.8293 268.399 -56.8086 -10.0867 16.4765 75.3327 PRESSAVG: 419640 54.9361 28.6765 -46.9912 87.7389 36.1118 -140.293 -41.3344 -75.0729 -90.3708 GPRESSAVG: 419640 55.7247 20.7147 -48.0427 88.0112 29.9671 -146.1 -45.5689 -73.409 -84.6614 TIMING: 419640 CPU: 1269.8, 0.00290622/step Wall: 1269.8, 0.00290622/step, 0.0648732 hours remaining, 205.472656 MB of memory in use. ENERGY: 419640 781.4106 2095.9966 1996.3108 134.4190 -206124.4489 18076.4930 108.3732 0.0000 34262.8286 -148668.6171 299.2258 -182931.4457 -148572.6927 300.4443 144.6813 175.3331 559245.1828 0.2257 0.3435 PRESSURE: 419680 -158.55 -21.211 -118.929 -60.5164 -248.304 112.546 -57.3529 124.164 -288.885 GPRESSURE: 419680 -72.4118 -17.4242 -71.5756 -7.40837 -226.891 160.017 -33.1901 54.7788 -290.003 PRESSAVG: 419680 -103.762 34.7588 -22.0685 22.1067 4.41579 44.4948 4.38141 67.6517 83.7428 GPRESSAVG: 419680 -101.613 30.6581 -17.0918 29.0971 4.19503 44.8589 -0.546515 73.9086 81.1745 TIMING: 419680 CPU: 1269.92, 0.00289883/step Wall: 1269.92, 0.00289882/step, 0.064676 hours remaining, 205.472656 MB of memory in use. ENERGY: 419680 777.7707 2041.1547 2005.2264 117.9908 -205704.3874 17577.1292 114.3900 0.0000 34401.3005 -148669.4252 300.4351 -183070.7256 -148567.4734 299.9868 -231.9130 -196.4353 559673.4827 -5.2011 -5.4146 PRESSURE: 419720 -90.0588 55.2131 -113.099 3.4542 52.5668 80.5089 -94.6074 46.3476 -212.017 GPRESSURE: 419720 -83.9967 53.2339 -85.1705 -8.37412 75.5224 135.031 -87.7461 -15.634 -143.54 PRESSAVG: 419720 84.6803 50.5701 -49.7102 1.29134 -75.6642 50.7252 -0.632663 48.5296 24.1986 GPRESSAVG: 419720 81.3752 48.3701 -56.3376 0.208446 -75.0134 53.184 3.77716 43.5552 26.7331 TIMING: 419720 CPU: 1270.03, 0.00287633/step Wall: 1270.03, 0.00287633/step, 0.0641423 hours remaining, 205.472656 MB of memory in use. ENERGY: 419720 761.0614 2109.4424 1995.9345 123.1336 -205941.6723 17726.2148 109.1895 0.0000 34445.4797 -148671.2165 300.8209 -183116.6962 -148570.9713 300.7453 -83.1698 -50.6714 559287.3264 11.0716 11.0317 PRESSURE: 419760 -107.513 137.236 119.746 67.3814 71.713 334.047 76.3896 195.737 -192.222 GPRESSURE: 419760 -41.0422 89.7127 73.1864 98.89 103.478 332.218 168.642 119.026 -183.165 PRESSAVG: 419760 -30.1794 24.7833 114.516 -33.4981 100.809 124.411 101.291 19.3826 -151.533 GPRESSAVG: 419760 -29.2734 32.6286 119.096 -31.6525 94.9814 127.174 106.61 13.1388 -147.442 TIMING: 419760 CPU: 1270.15, 0.00288539/step Wall: 1270.15, 0.00288539/step, 0.0643121 hours remaining, 205.472656 MB of memory in use. ENERGY: 419760 754.5732 2094.4530 2009.0004 122.3421 -206129.7743 17973.4845 113.5043 0.0000 34342.0124 -148720.4042 299.9173 -183062.4166 -148619.8020 299.8574 -76.0074 -40.2431 559371.4437 -26.9679 -27.2447 PRESSURE: 419800 4.96012 281.225 -148.594 218.318 -30.2848 170.807 -214.143 64.4705 -258.319 GPRESSURE: 419800 57.3046 245.519 -131.897 232.12 29.8673 219.668 -211.855 101.109 -262.345 PRESSAVG: 419800 -81.0651 158.558 8.09769 88.2313 109.161 227.862 -57.9876 100.04 -29.2487 GPRESSAVG: 419800 -79.2333 156.419 -2.15332 82.7264 114.638 242.02 -52.5593 91.0574 -36.6795 TIMING: 419800 CPU: 1270.26, 0.00288509/step Wall: 1270.26, 0.00288509/step, 0.0642733 hours remaining, 205.472656 MB of memory in use. ENERGY: 419800 755.3086 2109.2855 1967.5832 119.3110 -206011.3974 17835.2644 108.8363 0.0000 34361.8196 -148753.9889 300.0903 -183115.8084 -148654.6206 300.0271 -94.5479 -58.3912 558514.1336 -0.3841 -0.4249 PRESSURE: 419840 -291.967 127.529 197.826 88.8707 -142.658 151.78 124.572 132.921 -104.779 GPRESSURE: 419840 -230.849 138.582 119.35 28.6159 -118.839 159.971 145.029 207.261 -74.9609 PRESSAVG: 419840 82.0828 41.8077 127.5 -11.3628 10.3475 168.889 67.1253 96.757 -97.4979 GPRESSAVG: 419840 75.0501 38.4403 128.866 -9.99601 15.0998 153.631 56.9764 101.754 -94.6564 TIMING: 419840 CPU: 1270.38, 0.002868/step Wall: 1270.38, 0.002868/step, 0.0638608 hours remaining, 205.472656 MB of memory in use. ENERGY: 419840 721.3313 2136.4846 1968.2441 116.3147 -205511.7341 17542.1156 106.2415 0.0000 34144.3871 -148776.6151 298.1914 -182921.0022 -148685.7636 299.5406 -179.8015 -141.5498 558833.7649 -1.6892 -1.5022 PRESSURE: 419880 -182.73 -38.1359 -92.265 -122.676 343.4 31.5688 -87.7591 97.0274 106.984 GPRESSURE: 419880 -128.124 -54.9387 -77.563 -92.8905 374.866 49.2789 -60.66 124.745 116.595 PRESSAVG: 419880 -228.889 87.5443 89.8768 38.7439 205.621 36.9969 49.3627 58.2724 43.8236 GPRESSAVG: 419880 -226.116 86.3743 90.3806 35.5169 206.298 45.6233 48.5665 57.5981 40.482 TIMING: 419880 CPU: 1270.49, 0.00285273/step Wall: 1270.49, 0.00285273/step, 0.0634891 hours remaining, 205.472656 MB of memory in use. ENERGY: 419880 752.1552 2147.8624 1998.1881 122.8999 -206148.7321 17918.7182 115.6166 0.0000 34267.7893 -148825.5023 299.2691 -183093.2917 -148729.8011 299.2764 89.2181 121.1122 557490.6019 6.8517 6.8879 PRESSURE: 419920 -205.674 126.222 45.8079 -25.208 -280.251 -104.122 175.508 -14.2984 -125.592 GPRESSURE: 419920 -150.688 157.106 32.2733 -53.8039 -198.163 -173.575 288.304 9.87248 -166.452 PRESSAVG: 419920 28.0053 81.1165 -35.4863 -48.8609 71.4367 -80.6013 25.5417 14.9563 -39.7233 GPRESSAVG: 419920 29.4501 94.1129 -31.8324 -55.4008 68.0215 -85.132 23.5884 27.7774 -38.0293 TIMING: 419920 CPU: 1270.61, 0.00286758/step Wall: 1270.61, 0.00286758/step, 0.0637877 hours remaining, 205.472656 MB of memory in use. ENERGY: 419920 762.1902 2087.2199 1980.5393 126.4713 -205861.6503 17584.1059 114.5037 0.0000 34382.8900 -148823.7301 300.2743 -183206.6200 -148716.2016 299.8043 -203.8390 -171.7679 558437.9959 19.9062 19.8141 PRESSURE: 419960 13.3951 181.56 -99.1936 48.585 162.015 -66.6895 94.5082 -81.6422 -18.48 GPRESSURE: 419960 71.18 223.68 -16.9014 -28.1625 161.677 -57.9012 83.1339 -136.383 19.5585 PRESSAVG: 419960 -90.782 134.195 -65.3719 -23.5242 73.3076 -16.7399 93.4417 13.8828 23.7374 GPRESSAVG: 419960 -87.7006 132.778 -64.4948 -21.4817 66.3023 -15.1428 87.1462 7.49415 27.7706 TIMING: 419960 CPU: 1270.72, 0.00289065/step Wall: 1270.72, 0.00289065/step, 0.0642688 hours remaining, 205.472656 MB of memory in use. ENERGY: 419960 743.0102 2132.5420 1981.2444 125.0611 -206398.2254 18019.0671 116.2664 0.0000 34423.2413 -148857.7929 300.6267 -183281.0342 -148767.5802 300.3603 52.3101 84.1384 557586.3273 2.0877 2.1241 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 420000 38.4546 190.225 -240.788 181.085 47.6168 13.9232 -53.3737 16.4285 -94.7293 GPRESSURE: 420000 52.5899 163.415 -353.919 101.256 116.213 33.8614 -20.1763 52.5427 -62.1766 PRESSAVG: 420000 33.3672 144.167 -249.868 74.3122 26.3637 -37.4008 -56.7094 -66.3069 90.5856 GPRESSAVG: 420000 33.035 134.953 -250.55 69.7457 29.3456 -41.3795 -51.5251 -62.7076 87.8755 TIMING: 420000 CPU: 1270.9, 0.00457695/step Wall: 1270.9, 0.00457695/step, 0.10171 hours remaining, 205.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 725.4746 2031.2200 1998.0602 115.4080 -206082.4316 17851.8161 106.0272 0.0000 34377.1351 -148877.2905 300.2241 -183254.4256 -148784.6043 300.7012 -2.8860 35.5422 557776.2544 50.1055 50.0854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 PRESSURE: 420040 -90.7178 -103.178 -18.3686 41.5186 163.485 -98.679 134.76 -58.0119 310.011 GPRESSURE: 420040 -18.407 -81.6954 -72.4345 71.0646 189.771 -127.139 119.557 1.34768 314.872 PRESSAVG: 420040 -112.998 -77.8897 -132.909 -8.42307 105.605 -59.5104 48.1327 -33.9945 100.606 GPRESSAVG: 420040 -118.383 -75.1387 -137.696 2.67581 107.031 -63.9048 53.0899 -30.789 105.009 TIMING: 420040 CPU: 1271.02, 0.00294697/step Wall: 1271.02, 0.00294697/step, 0.0654556 hours remaining, 205.472656 MB of memory in use. ENERGY: 420040 724.8863 2108.7783 1985.1728 123.3413 -206694.8899 18099.4836 114.0437 0.0000 34622.9624 -148916.2215 302.3709 -183539.1839 -148822.8501 301.0142 127.5925 162.0788 556449.0661 31.0707 31.2190 PRESSURE: 420080 -44.3774 -176.296 -105.24 -4.47115 -120.642 -26.9944 48.4229 57.7746 217.98 GPRESSURE: 420080 -20.0745 -192.84 -141.108 -60.5663 -56.1007 -30.0105 -12.0674 51.4058 233.266 PRESSAVG: 420080 -139.767 -182.729 -113.859 -15.7674 -92.551 -35.1184 31.772 42.4782 223.434 GPRESSAVG: 420080 -133.846 -188.245 -108.299 -8.3535 -95.0913 -35.4399 29.449 37.9293 218.473 TIMING: 420080 CPU: 1271.14, 0.00288637/step Wall: 1271.14, 0.00288637/step, 0.0640774 hours remaining, 205.472656 MB of memory in use. ENERGY: 420080 747.4936 2107.3533 1984.5144 117.0872 -206595.4755 18046.1227 123.2043 0.0000 34538.6684 -148931.0316 301.6348 -183469.7000 -148836.6602 301.1540 17.6536 52.3637 556791.0418 -2.9616 -3.4882 PRESSURE: 420120 -279.071 -137.864 -15.7771 -8.88078 -158.469 15.5147 27.1204 96.7433 -176.94 GPRESSURE: 420120 -244.845 -92.8256 20.788 4.60563 -195.396 26.2737 16.2121 84.385 -83.4718 PRESSAVG: 420120 -165.363 -179.267 -12.1127 -23.9675 54.6344 -94.7812 91.208 -11.9395 181.464 GPRESSAVG: 420120 -171.53 -169.058 -19.7768 -32.5966 53.2195 -87.7267 96.5447 -21.1631 187.838 TIMING: 420120 CPU: 1271.25, 0.00287748/step Wall: 1271.25, 0.00287748/step, 0.063848 hours remaining, 205.472656 MB of memory in use. ENERGY: 420120 732.4047 2061.8984 1981.7125 125.0324 -206120.8888 17707.4479 129.6944 0.0000 34434.7758 -148947.9227 300.7275 -183382.6985 -148846.9184 300.7979 -204.8266 -174.5709 558211.8992 23.5785 23.1761 PRESSURE: 420160 119.307 30.0554 -104.848 62.034 -261.12 -72.5814 -125.56 -0.0149016 205.253 GPRESSURE: 420160 122.169 51.8124 -181.855 43.1836 -221.934 -13.1348 -84.9269 36.0943 266.884 PRESSAVG: 420160 35.4927 -94.5474 -99.5761 -8.41946 -63.0495 5.60619 -87.7599 74.0446 86.2531 GPRESSAVG: 420160 34.7562 -94.5815 -104.563 -5.82627 -59.3748 -1.84015 -88.039 90.3794 83.511 TIMING: 420160 CPU: 1271.37, 0.00288751/step Wall: 1271.37, 0.00288751/step, 0.0640385 hours remaining, 205.472656 MB of memory in use. ENERGY: 420160 782.2586 2132.4920 1957.3028 110.8033 -206359.2452 17985.6017 121.5141 0.0000 34229.5985 -149039.6741 298.9356 -183269.2726 -148941.4447 300.1832 21.1469 55.7066 557238.1865 19.5654 19.6308 PRESSURE: 420200 -102.955 15.5627 216.52 -49.3879 -120.856 -88.9324 116.113 -64.6165 -43.5802 GPRESSURE: 420200 -39.4624 -0.217534 243.557 -101.153 -125.641 -170.702 54.714 -83.021 -1.5147 PRESSAVG: 420200 129.931 60.9665 106.134 40.0769 -62.2877 -86.7725 44.0861 -20.2603 -12.308 GPRESSAVG: 420200 132.982 59.6032 117.615 42.225 -63.2652 -80.0275 40.8648 -32.686 -15.2744 TIMING: 420200 CPU: 1271.48, 0.00289042/step Wall: 1271.48, 0.00289043/step, 0.0640711 hours remaining, 205.472656 MB of memory in use. ENERGY: 420200 747.5534 2105.3710 1984.1082 117.7996 -206338.4240 17923.9497 111.1421 0.0000 34384.3568 -148964.1432 300.2871 -183348.4999 -148861.4925 300.0004 -89.1306 -55.5395 557980.2661 18.4451 18.1474 PRESSURE: 420240 135.243 -63.8147 128.659 -169.639 -92.0379 -71.2863 7.99854 -96.2157 -177.362 GPRESSURE: 420240 125.279 -90.4137 161.12 -121.306 -26.677 -30.3368 -13.486 -126.736 -134.258 PRESSAVG: 420240 51.7025 -22.5718 161.726 -106.764 -59.1701 9.78353 41.7435 -0.15484 48.4073 GPRESSAVG: 420240 50.6132 -22.3083 157.744 -119.364 -60.0551 1.52878 40.3047 8.38255 49.782 TIMING: 420240 CPU: 1271.6, 0.00288732/step Wall: 1271.6, 0.00288732/step, 0.0639701 hours remaining, 205.472656 MB of memory in use. ENERGY: 420240 741.2524 2084.9286 1988.5298 116.2189 -206134.1514 17791.7338 113.1534 0.0000 34377.6217 -148920.7129 300.2283 -183298.3346 -148827.5471 300.1777 -44.7189 -11.8851 558049.0450 13.6466 13.4467 PRESSURE: 420280 21.9638 -190.245 275.733 -288.604 194.669 259.498 118.189 239.639 70.3627 GPRESSURE: 420280 89.4755 -167.49 329.312 -286.883 171.74 261.936 90.2131 98.3539 123.102 PRESSAVG: 420280 91.526 -99.5997 210.264 -212.937 -48.7826 153.994 80.026 133.178 -117.351 GPRESSAVG: 420280 93.5045 -99.0753 217.329 -211.876 -47.0461 163.68 70.6932 126.408 -120.726 TIMING: 420280 CPU: 1271.72, 0.00291293/step Wall: 1271.72, 0.00291293/step, 0.0645053 hours remaining, 205.472656 MB of memory in use. ENERGY: 420280 741.8682 2085.1826 1980.3729 131.2350 -206443.1209 18073.4202 111.4068 0.0000 34388.6304 -148931.0048 300.3245 -183319.6352 -148829.3669 299.8892 95.6651 128.1057 557487.4929 -24.8690 -24.7558 LDB: ============= START OF LOAD BALANCING ============== 1275.12 LDB: ============== END OF LOAD BALANCING =============== 1275.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1275.13 PRESSURE: 420320 -149.517 -9.73271 352.986 -59.0303 -122.987 -50.9655 172.825 -90.0162 -59.9093 GPRESSURE: 420320 -68.7856 -75.6582 379.584 -67.2241 -100.059 -13.5917 147.001 -115.027 -52.1104 PRESSAVG: 420320 -3.33871 -17.9996 261.508 -87.3292 75.2401 70.4566 85.2207 38.6035 -8.59657 GPRESSAVG: 420320 -4.64654 -13.1575 256.896 -88.7234 75.9419 63.5057 98.3338 41.5016 -6.65017 TIMING: 420320 CPU: 1271.83, 0.00293569/step Wall: 1271.83, 0.00293569/step, 0.0649765 hours remaining, 207.140625 MB of memory in use. ENERGY: 420320 729.5826 2109.4310 1958.1843 111.6444 -205921.7849 17846.3918 116.6577 0.0000 34101.6714 -148948.2219 297.8184 -183049.8932 -148853.4704 299.7689 -110.8044 -73.6517 558649.2306 21.1016 21.5484 PRESSURE: 420360 93.1518 20.5206 5.37013 -3.3022 -37.6027 -55.2653 -127.344 -136.89 24.9722 GPRESSURE: 420360 119.481 37.9365 41.3326 65.1868 4.58346 -42.0658 -176.306 -168.222 53.5036 PRESSAVG: 420360 8.88788 38.6393 99.5528 3.77743 -6.3078 4.07242 -77.5767 -42.4428 -48.5505 GPRESSAVG: 420360 10.3854 36.7913 106.733 13.9004 -3.61268 8.42829 -81.8165 -45.9025 -52.5419 TIMING: 420360 CPU: 1271.95, 0.00286627/step Wall: 1271.95, 0.00286627/step, 0.0634082 hours remaining, 207.343750 MB of memory in use. ENERGY: 420360 733.8137 2125.4936 1968.3201 112.5454 -206262.5167 17891.9796 110.9980 0.0000 34263.3167 -149056.0497 299.2301 -183319.3664 -148960.6493 299.9153 26.8404 59.1894 557473.9426 -15.3235 -15.2564 LDB: ============= START OF LOAD BALANCING ============== 1275.41 LDB: Largest compute 4820 load 0.028786 is 24.4% of average load 0.117870 LDB: Average compute 0.001719 is 1.5% of average load 0.117870 LDB: TIME 1275.42 LOAD: AVG 0.11787 MAX 0.161357 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.344 MB LDB: TIME 1275.42 LOAD: AVG 0.11787 MAX 0.161357 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.383 MB LDB: TIME 1275.42 LOAD: AVG 0.11787 MAX 0.161357 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1275.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1275.42 PRESSURE: 420400 -375.446 -2.81114 77.7007 25.0744 -193.87 159.793 74.392 94.228 90.4612 GPRESSURE: 420400 -276.207 -39.3282 182.845 69.6139 -233.657 253.688 2.38633 42.7556 129.46 PRESSAVG: 420400 -42.0596 -29.3798 -5.46192 -30.3619 -128.801 27.2751 -73.6473 -61.9591 48.9724 GPRESSAVG: 420400 -40.5887 -36.041 -0.0916807 -33.2194 -130.965 28.1833 -74.7543 -58.6913 50.3491 TIMING: 420400 CPU: 1272.07, 0.00309991/step Wall: 1272.07, 0.00309991/step, 0.0685423 hours remaining, 207.890625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420400 757.6699 2059.4137 2000.9596 118.2529 -205950.5185 17606.1673 121.6446 0.0000 34174.8311 -149111.5794 298.4573 -183286.4105 -149009.3478 299.1754 -159.6183 -126.8011 558725.0261 -40.6294 -40.4014 PRESSURE: 420440 101.073 -110.356 -185.594 2.75581 -190.049 76.3971 -61.0917 186.645 126.975 GPRESSURE: 420440 103.319 -133.477 -215.906 14.9593 -182.852 160.464 -45.2084 156.717 209.788 PRESSAVG: 420440 23.2745 -109.369 -52.5765 -38.1101 -87.9107 -15.8401 27.1881 1.12675 3.02315 GPRESSAVG: 420440 26.1281 -116.781 -68.5006 -32.5712 -94.5541 -15.8909 25.6 0.402269 7.67458 TIMING: 420440 CPU: 1272.19, 0.0028967/step Wall: 1272.19, 0.0028967/step, 0.064017 hours remaining, 208.093750 MB of memory in use. ENERGY: 420440 730.6675 2112.9798 1959.0349 113.4549 -206125.8378 17845.8487 120.5274 0.0000 34155.8952 -149087.4294 298.2919 -183243.3245 -148988.2331 298.2306 12.6664 43.4185 558367.4442 -20.5377 -20.2505 PRESSURE: 420480 -228.91 -121.241 -59.1631 4.36667 -19.0826 -123.354 143.061 -14.7966 -9.16066 GPRESSURE: 420480 -221.492 -208.39 45.8967 29.6206 33.2449 -130.22 84.2819 21.7378 30.3161 PRESSAVG: 420480 -39.3069 -149.029 -167.137 -18.0149 -25.7365 -18.6597 -10.9953 108.324 113.91 GPRESSAVG: 420480 -43.1825 -139.345 -158.391 -23.5325 -20.8051 -17.4359 -6.06046 109.344 113.019 TIMING: 420480 CPU: 1272.3, 0.00288804/step Wall: 1272.3, 0.00288804/step, 0.0637936 hours remaining, 208.093750 MB of memory in use. ENERGY: 420480 722.0587 2124.6021 1974.1709 118.1408 -206101.3329 17738.0068 118.1885 0.0000 34341.7802 -148964.3848 299.9153 -183306.1651 -148868.0859 299.4784 -85.7178 -52.6437 557924.3587 16.2889 16.3438 PRESSURE: 420520 -169.29 -170.937 -19.2193 -85.1082 -197.741 47.0359 237.795 208.38 -30.6338 GPRESSURE: 420520 -109.885 -140.005 -15.6466 -110.522 -179.653 17.2452 205.506 250.42 5.00517 PRESSAVG: 420520 -75.8263 -9.39286 -182.707 108.024 -47.1167 -15.5086 62.8151 122.914 73.8191 GPRESSAVG: 420520 -73.8695 -0.810453 -186.983 109.107 -49.4111 -14.8724 68.5698 128.297 75.1094 TIMING: 420520 CPU: 1272.42, 0.00289257/step Wall: 1272.42, 0.00289257/step, 0.0638615 hours remaining, 208.093750 MB of memory in use. ENERGY: 420520 756.7583 2066.3586 1995.0857 120.9154 -206022.2173 17654.1374 125.4360 0.0000 34367.2861 -148936.2398 300.1381 -183303.5259 -148841.4158 299.6098 -132.5549 -94.8442 556620.6606 -16.3746 -16.0571 PRESSURE: 420560 -52.9028 97.8435 -258.649 82.4758 -345.27 44.2779 -34.6482 20.6789 -60.6757 GPRESSURE: 420560 -57.923 98.7866 -246.725 85.8114 -323.865 95.9457 -76.3426 -58.9275 10.5709 PRESSAVG: 420560 -47.7424 -70.1134 -268.121 -42.9811 -54.4502 -49.28 -33.581 9.57369 97.5125 GPRESSAVG: 420560 -47.6506 -82.3792 -259.908 -34.8098 -51.7799 -47.6782 -39.942 5.35557 94.7379 TIMING: 420560 CPU: 1272.54, 0.00291253/step Wall: 1272.54, 0.00291253/step, 0.0642699 hours remaining, 208.093750 MB of memory in use. ENERGY: 420560 753.1376 2100.2110 1991.5343 113.9577 -205737.5685 17497.6576 111.8335 0.0000 34209.6004 -148959.6365 298.7609 -183169.2369 -148860.9355 299.4332 -152.9496 -123.7389 556859.0679 -1.5600 -1.5642 PRESSURE: 420600 -161.023 107.14 -244.005 -2.34301 -64.5324 221.244 -89.5976 49.4708 48.7408 GPRESSURE: 420600 -88.4982 52.4092 -290.041 4.80901 -65.5978 209.133 -54.5977 -21.4502 70.737 PRESSAVG: 420600 49.3189 106.807 -193.865 46.5594 -164.043 129.838 0.451608 35.0345 68.1474 GPRESSAVG: 420600 44.8853 108.274 -204.412 37.1087 -162.902 127.989 7.82595 31.5079 70.0477 TIMING: 420600 CPU: 1272.65, 0.00287994/step Wall: 1272.65, 0.00287994/step, 0.0635188 hours remaining, 208.093750 MB of memory in use. ENERGY: 420600 719.3951 2115.7344 1957.1737 122.6081 -205896.0370 17791.5820 116.9707 0.0000 34207.1986 -148865.3744 298.7400 -183072.5730 -148765.0220 300.0935 -58.9380 -27.7863 557562.2000 -15.5257 -15.9897 PRESSURE: 420640 23.5078 -31.9622 29.4265 -166.018 168.789 72.106 53.1885 -75.8633 139.825 GPRESSURE: 420640 95.6788 -20.514 -65.131 -111.747 146.354 147.227 162.533 -93.8642 177.014 PRESSAVG: 420640 -50.5086 5.21652 -144.864 -122.233 47.026 129.224 -64.454 -36.3699 93.9772 GPRESSAVG: 420640 -43.7813 2.98295 -139.398 -120.452 39.4168 121.558 -72.4667 -33.9417 95.4549 TIMING: 420640 CPU: 1272.77, 0.00289615/step Wall: 1272.77, 0.00289614/step, 0.0638439 hours remaining, 208.093750 MB of memory in use. ENERGY: 420640 713.7523 2103.7201 1967.3484 116.6220 -206278.3184 17882.0720 114.8914 0.0000 34504.3026 -148875.6097 301.3347 -183379.9123 -148775.1685 299.9423 110.7071 139.6823 556459.6873 30.1649 30.3634 PRESSURE: 420680 -111.389 145.447 31.0307 19.75 -118.14 47.0448 -1.9614 -130.674 -180.616 GPRESSURE: 420680 -107.433 89.5949 -21.3694 86.7938 -51.6261 12.0774 -17.2386 -160.724 -137.834 PRESSAVG: 420680 -18.8753 118.6 -74.3374 -14.8696 21.7583 104.49 -76.9084 -59.9627 -26.3527 GPRESSAVG: 420680 -17.1597 113.047 -72.1486 -12.9477 25.097 116.367 -77.6916 -68.0887 -30.4915 TIMING: 420680 CPU: 1272.88, 0.00287777/step Wall: 1272.88, 0.00287777/step, 0.0634068 hours remaining, 208.093750 MB of memory in use. ENERGY: 420680 779.3366 2125.2215 1986.6584 116.7751 -206170.3848 17799.6496 111.0145 0.0000 34284.0902 -148967.6389 299.4115 -183251.7291 -148867.2154 299.6494 -136.7150 -98.9644 556242.1604 -7.8232 -7.5181 PRESSURE: 420720 -233.922 -130.163 31.4928 -152.548 53.9526 91.0026 -49.8007 -44.8731 -115.451 GPRESSURE: 420720 -229.334 -143.378 -38.5293 -100.438 88.4113 187.941 20.2662 -121.306 -58.5586 PRESSAVG: 420720 -45.1941 0.646069 92.5959 -70.3604 68.8963 31.3001 27.7016 -120.089 -27.861 GPRESSAVG: 420720 -45.0615 10.1343 93.3776 -76.2 67.554 23.7819 37.6827 -112.106 -25.547 TIMING: 420720 CPU: 1273, 0.00288163/step Wall: 1273, 0.00288163/step, 0.0634599 hours remaining, 208.093750 MB of memory in use. ENERGY: 420720 726.1987 2059.7249 1963.6237 119.7845 -205963.3594 17830.0990 108.3924 0.0000 34173.6747 -148981.8615 298.4472 -183155.5362 -148882.4445 299.0127 -98.4736 -66.4938 556712.8774 -1.3863 -1.0182 PRESSURE: 420760 173.123 -210.662 306.92 -212.299 -182.391 110.605 135.056 63.4429 83.168 GPRESSURE: 420760 148.937 -196.214 261.193 -137.277 -67.6466 210.154 143.842 10.1048 83.6537 PRESSAVG: 420760 -72.0536 -79.0986 156.219 -93.6521 -3.81287 162.018 44.7462 60.0987 118.318 GPRESSAVG: 420760 -72.5589 -81.3562 154.357 -91.7633 0.612297 170.039 34.6246 59.6498 113.924 TIMING: 420760 CPU: 1273.11, 0.00288441/step Wall: 1273.11, 0.00288441/step, 0.063489 hours remaining, 208.093750 MB of memory in use. ENERGY: 420760 729.0823 2101.3328 1972.1330 123.1462 -206245.1886 17896.2831 116.8025 0.0000 34373.2424 -148933.1662 300.1901 -183306.4086 -148835.6598 300.3024 24.6333 54.9812 556061.2393 14.1507 13.9923 PRESSURE: 420800 -278.972 -90.4454 396.954 -52.6685 -94.9412 32.2585 243.065 120.254 16.0382 GPRESSURE: 420800 -223.276 -127.973 417.845 -110.368 -42.123 -0.447179 119.698 143.139 4.71285 PRESSAVG: 420800 95.2527 -156.234 218.068 -125.759 -51.4442 37.5484 21.5913 59.4256 50.2604 GPRESSAVG: 420800 91.4209 -157.078 214.99 -125.763 -52.4493 38.6415 23.1292 52.2276 55.4178 TIMING: 420800 CPU: 1273.23, 0.00287262/step Wall: 1273.23, 0.00287262/step, 0.0631977 hours remaining, 208.093750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420800 725.2491 2067.4294 1978.8139 114.7772 -205946.6931 17574.8340 112.7425 0.0000 34436.5359 -148936.3111 300.7428 -183372.8470 -148839.2611 300.0309 -119.2917 -86.8955 556653.8819 31.3563 31.4631 PRESSURE: 420840 -70.3442 -154.304 91.3322 -116.716 0.598774 -59.272 10.4295 67.8338 -146.838 GPRESSURE: 420840 -14.4785 -212.855 62.9032 -18.7831 12.7134 -38.7498 9.73074 63.2559 -113.438 PRESSAVG: 420840 -143.758 -107.458 143.538 -70.2469 59.2127 1.6629 40.311 113.84 50.0018 GPRESSAVG: 420840 -138.477 -101.663 141.543 -74.3364 59.6006 -2.81991 39.6475 125.882 44.6179 TIMING: 420840 CPU: 1273.34, 0.00290037/step Wall: 1273.34, 0.00290036/step, 0.0637758 hours remaining, 208.093750 MB of memory in use. ENERGY: 420840 726.5337 2131.8123 1966.9409 99.0015 -205844.3107 17653.7992 111.0119 0.0000 34219.8996 -148935.3115 298.8509 -183155.2111 -148845.1205 299.2957 -72.1946 -38.4009 556818.8425 -11.5144 -11.4194 PRESSURE: 420880 -309.937 -4.32544 46.9119 57.9694 35.9482 -105.373 -37.3899 42.7581 -19.5146 GPRESSURE: 420880 -303.015 -15.898 104.754 67.4739 102.096 -54.9968 -55.8283 25.4494 6.72855 PRESSAVG: 420880 -79.8339 -17.5219 85.0076 30.4863 94.3388 -17.9467 1.97747 135.005 -23.2137 GPRESSAVG: 420880 -89.3092 -20.709 90.0868 32.6223 92.5719 -24.0964 7.42827 127.503 -12.1717 TIMING: 420880 CPU: 1273.46, 0.00291114/step Wall: 1273.46, 0.00291114/step, 0.0639803 hours remaining, 208.093750 MB of memory in use. ENERGY: 420880 753.7338 2067.6321 1946.8518 109.5678 -205599.8514 17625.3467 107.8069 0.0000 34067.1156 -148921.7967 297.5166 -182988.9124 -148820.0496 298.4399 -97.8343 -64.7300 556395.9103 -2.9029 -2.9697 PRESSURE: 420920 -123.348 133.685 -83.4347 153.095 227.161 -48.123 -124.629 -40.7239 4.42222 GPRESSURE: 420920 -132.229 270.261 -113.734 103.619 307.737 46.8852 -169.092 -35.012 37.445 PRESSAVG: 420920 -92.453 -24.7435 -12.835 25.064 30.6764 -143.278 -82.4242 -46.0451 9.3166 GPRESSAVG: 420920 -83.1082 -26.33 -13.104 39.9022 31.7965 -138.025 -91.9924 -49.418 -1.2073 TIMING: 420920 CPU: 1273.58, 0.00290489/step Wall: 1273.58, 0.00290488/step, 0.0638106 hours remaining, 208.093750 MB of memory in use. ENERGY: 420920 721.4078 2080.4078 1944.4593 110.7695 -205701.5486 17562.7362 109.5119 0.0000 34198.5613 -148973.6948 298.6645 -183172.2561 -148872.5951 299.2752 36.0784 70.9841 556610.7700 -17.4867 -17.5063 PRESSURE: 420960 8.8567 59.5282 -263.661 7.55225 31.7898 272.781 -258.03 98.9621 -101.277 GPRESSURE: 420960 50.1452 41.8858 -255.769 5.05892 42.4568 245.458 -240.972 181.277 -58.8601 PRESSAVG: 420960 -115.588 78.6769 -75.022 56.5067 115.767 24.977 -85.4362 -68.2812 82.6165 GPRESSAVG: 420960 -119.03 83.3379 -78.4816 36.0764 114.708 25.0989 -76.9727 -72.7241 86.7688 TIMING: 420960 CPU: 1273.69, 0.00289542/step Wall: 1273.69, 0.00289542/step, 0.0635706 hours remaining, 208.093750 MB of memory in use. ENERGY: 420960 744.1799 2132.8920 1959.4807 118.7402 -206031.5146 17806.2503 118.3724 0.0000 34145.0246 -149006.5745 298.1970 -183151.5991 -148906.4080 299.1030 -20.2103 11.2473 556772.4120 27.5987 27.4825 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 421000 WRITING COORDINATES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 421000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 421000 92.1149 167.127 -4.47766 94.1353 -77.0507 73.8504 9.80226 -9.51357 261.306 GPRESSURE: 421000 182.157 157.284 11.3687 86.3004 -80.6743 19.3232 -66.7965 25.2342 277.962 PRESSAVG: 421000 0.445938 147.196 -146.899 85.8512 -147.33 128.232 -131.859 -1.92146 66.1578 GPRESSAVG: 421000 4.36542 151.647 -136.926 96.0938 -144.464 127.28 -138.38 5.33962 61.313 TIMING: 421000 CPU: 1273.91, 0.00548796/step Wall: 1273.91, 0.00548796/step, 0.12043 hours remaining, 208.093750 MB of memory in use. ENERGY: 421000 753.2536 2074.8162 1965.0798 122.5363 -206376.2297 18068.4520 115.4253 0.0000 34293.8294 -148982.8372 299.4965 -183276.6666 -148892.5701 298.8738 92.1234 126.4815 556745.9666 -26.9086 -26.2618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 421000 PRESSURE: 421040 248.93 91.5685 -96.6775 -4.16109 -22.5476 -24.6434 -26.8387 -105.874 -69.4512 GPRESSURE: 421040 290.604 144.372 -129.014 20.0926 67.317 -10.8917 -25.2512 -117.56 -111.369 PRESSAVG: 421040 78.8793 67.5514 20.1952 -35.85 53.0996 26.5997 60.2958 -63.597 58.3064 GPRESSAVG: 421040 77.596 53.158 4.56406 -30.1011 52.3383 26.7836 70.2033 -63.3321 60.6383 TIMING: 421040 CPU: 1274.03, 0.00293989/step Wall: 1274.03, 0.00293989/step, 0.0644816 hours remaining, 208.152344 MB of memory in use. ENERGY: 421040 712.9428 2134.6309 1956.7994 111.7701 -206246.5475 17987.1755 115.3065 0.0000 34164.8155 -149063.1067 298.3698 -183227.9222 -148968.7660 298.7164 52.3104 82.1842 557851.7693 63.4285 63.5242 PRESSURE: 421080 55.383 37.7364 -27.7613 -9.0915 -69.3503 -124.255 157.51 -204.561 41.4789 GPRESSURE: 421080 123.055 47.1588 -85.7341 -12.6306 -27.8614 -103.157 188.014 -191.089 7.73035 PRESSAVG: 421080 68.7931 102.548 -71.9013 27.5299 1.26095 -53.4003 58.5585 -140.475 -40.3242 GPRESSAVG: 421080 66.6224 110.277 -63.1255 27.5601 3.09964 -46.5679 46.6784 -141.318 -41.1518 TIMING: 421080 CPU: 1274.14, 0.00287563/step Wall: 1274.14, 0.00287563/step, 0.0630402 hours remaining, 208.152344 MB of memory in use. ENERGY: 421080 713.0624 2059.6310 1985.5421 115.8676 -206626.3572 18112.8141 114.7614 0.0000 34343.1386 -149181.5400 299.9272 -183524.6786 -149080.9052 298.1808 9.1705 34.3081 557445.7580 9.9099 9.5234 PRESSURE: 421120 220.711 51.805 -125.742 60.8198 -183.88 42.0178 95.5287 -12.175 170.414 GPRESSURE: 421120 224.807 16.7279 -185.434 106.368 -133.188 -30.8466 123.74 42.4036 221.632 PRESSAVG: 421120 127.732 23.6881 -123.606 10.021 13.4901 3.46724 86.9693 -67.6771 35.999 GPRESSAVG: 421120 126.171 27.8607 -132.815 7.58485 14.8541 -5.68395 94.539 -65.9231 38.9181 TIMING: 421120 CPU: 1274.26, 0.00292506/step Wall: 1274.26, 0.00292506/step, 0.0640913 hours remaining, 208.152344 MB of memory in use. ENERGY: 421120 765.2992 2051.2775 1981.6216 108.4998 -206492.6219 18111.8777 110.2654 0.0000 34105.1940 -149258.5866 297.8491 -183363.7806 -149156.5117 298.4087 69.0815 104.4167 557286.0116 59.0735 59.9811 PRESSURE: 421160 36.5691 -12.4152 -47.2368 0.207653 110.325 -235.882 118.491 -223.801 60.7319 GPRESSURE: 421160 1.59495 58.9372 -146.539 -7.8481 127.756 -258.558 143.86 -132.507 164.478 PRESSAVG: 421160 98.6256 65.2394 -162.675 84.7744 -116.158 -41.1296 26.963 -55.8923 10.1676 GPRESSAVG: 421160 95.8176 66.3945 -164.424 75.3866 -114.39 -43.9763 30.3925 -50.2447 11.5998 TIMING: 421160 CPU: 1274.38, 0.00289137/step Wall: 1274.38, 0.00289137/step, 0.063321 hours remaining, 208.152344 MB of memory in use. ENERGY: 421160 765.7806 2069.3692 1963.4463 120.7220 -206617.6098 17912.2227 116.0314 0.0000 34422.1673 -149247.8704 300.6173 -183670.0377 -149141.4095 297.8685 69.2086 97.9428 556255.6708 -2.4550 -2.3243 PRESSURE: 421200 -64.7086 142.279 -150.553 176.575 -235.983 -38.6019 -30.513 -42.9118 16.1943 GPRESSURE: 421200 -60.7536 148.396 -219.713 143.727 -177.408 -89.1506 -32.9768 -31.3539 47.2818 PRESSAVG: 421200 25.8592 92.4238 -94.2583 111.869 -11.7179 -84.8283 41.4433 -75.9607 -47.18 GPRESSAVG: 421200 27.2044 90.5694 -87.1322 117.803 -11.7003 -83.532 36.4578 -79.5108 -47.9119 TIMING: 421200 CPU: 1274.49, 0.00286799/step Wall: 1274.49, 0.00286799/step, 0.0627771 hours remaining, 208.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 421200 749.1721 2006.7458 1976.6180 117.8313 -205913.2217 17554.2672 119.5404 0.0000 34061.1137 -149327.9332 297.4642 -183389.0469 -149233.9248 297.9561 -94.8325 -63.6265 556918.2511 -11.0129 -10.8026 PRESSURE: 421240 29.9337 -59.2717 -79.0947 -43.3153 -202.149 30.7428 -48.5519 62.7263 -89.5852 GPRESSURE: 421240 12.8732 -81.2401 -157.737 -16.2088 -129.188 65.5089 -27.6147 -42.0145 -65.4252 PRESSAVG: 421240 62.5143 46.3555 -148.563 67.1636 -38.6329 18.0124 -74.7859 30.4207 -28.6885 GPRESSAVG: 421240 63.2277 47.0373 -140.175 64.2779 -38.3813 20.2589 -87.6833 35.8287 -29.538 TIMING: 421240 CPU: 1274.61, 0.00289065/step Wall: 1274.61, 0.00289065/step, 0.0632409 hours remaining, 208.152344 MB of memory in use. ENERGY: 421240 749.4300 2071.1497 1983.5761 119.1636 -206123.8217 17640.3671 113.4040 0.0000 34161.6450 -149285.0861 298.3421 -183446.7311 -149190.2357 297.7502 -87.2668 -60.5801 556765.1740 -1.6024 -1.5639 PRESSURE: 421280 -200.299 61.7134 -41.8514 63.22 -111.736 46.0068 -94.7333 110.692 -136.587 GPRESSURE: 421280 -232.099 -5.08031 -89.5919 118.104 -67.7135 16.1465 -73.7138 81.2666 -52.0212 PRESSAVG: 421280 -27.3264 0.26698 -118.631 10.0768 46.952 30.2862 -125.696 83.2253 -74.311 GPRESSAVG: 421280 -27.3286 0.254189 -124.407 14.9168 44.1936 23.1877 -111.257 79.0254 -71.3007 TIMING: 421280 CPU: 1274.72, 0.00287503/step Wall: 1274.72, 0.00287503/step, 0.0628673 hours remaining, 208.152344 MB of memory in use. ENERGY: 421280 780.9707 2039.7867 1983.4716 135.3565 -206257.3198 17745.3572 116.6039 0.0000 34219.9981 -149235.7749 298.8518 -183455.7731 -149148.0427 298.2542 -149.5409 -117.2779 557769.0314 -18.2285 -18.1452 PRESSURE: 421320 46.282 200.542 -82.9581 215.782 81.774 -102.999 -86.7427 -52.8443 -363.498 GPRESSURE: 421320 10.0394 192.04 -120.392 215.276 117.173 -96.7903 -133.922 -87.4897 -263.391 PRESSAVG: 421320 69.7007 41.7038 -42.5548 44.5527 -55.4003 -38.0044 -74.4388 19.865 -58.0115 GPRESSAVG: 421320 65.3824 26.2212 -37.536 53.1857 -53.3876 -41.1752 -83.4348 17.7691 -55.9812 TIMING: 421320 CPU: 1274.84, 0.00290687/step Wall: 1274.84, 0.00290687/step, 0.0635312 hours remaining, 208.152344 MB of memory in use. ENERGY: 421320 750.0384 2027.4515 1996.5461 105.5509 -206405.3955 17845.9282 112.2609 0.0000 34335.9703 -149231.6492 299.8646 -183567.6195 -149126.9989 298.7015 -78.4808 -45.3931 558238.9739 -14.5704 -14.6621 PRESSURE: 421360 8.57536 -230.422 152.549 -226.832 11.4311 196.242 75.5843 167.985 45.3138 GPRESSURE: 421360 83.3934 -255.909 138.984 -230.13 49.1484 139.249 150.189 225.133 41.3335 PRESSAVG: 421360 -79.2247 -51.3417 -32.8083 -38.7501 106.212 8.13727 -71.7048 14.3605 -66.3472 GPRESSAVG: 421360 -75.8445 -41.8224 -49.6212 -43.0892 104.226 9.812 -55.253 12.9307 -67.4719 TIMING: 421360 CPU: 1274.95, 0.00290783/step Wall: 1274.95, 0.00290783/step, 0.0635199 hours remaining, 208.152344 MB of memory in use. ENERGY: 421360 722.5600 2013.6844 1998.2101 112.3369 -206230.9478 17951.7245 111.1198 0.0000 34089.9651 -149231.3470 297.7161 -183321.3121 -149134.8438 298.3313 21.7734 57.9584 559307.3118 -13.1200 -13.0301 PRESSURE: 421400 -169.086 -79.3359 -8.11454 -40.0661 -286.385 -165.337 -64.6884 -188.292 87.9261 GPRESSURE: 421400 -66.3753 -162.534 24.5881 45.0731 -304.403 -177.038 -53.0298 -101.634 106.39 PRESSAVG: 421400 -48.249 -161.393 20.9145 -134.497 15.6098 61.1146 -38.8849 39.0518 14.3084 GPRESSAVG: 421400 -41.2433 -155.743 39.4044 -137.506 15.0151 67.1629 -53.0626 37.477 8.86683 TIMING: 421400 CPU: 1275.07, 0.00288886/step Wall: 1275.07, 0.00288886/step, 0.0630734 hours remaining, 208.152344 MB of memory in use. ENERGY: 421400 691.3995 2104.6212 1981.9163 121.4184 -206283.9545 17771.4186 120.0414 0.0000 34300.2987 -149192.8402 299.5530 -183493.1389 -149088.8569 298.1087 -122.5150 -88.1295 559007.5958 -6.1103 -5.7871 PRESSURE: 421440 8.81076 -56.8408 -36.3239 -43.565 -94.7103 9.085 -98.0108 -1.59993 -41.8224 GPRESSURE: 421440 25.3966 -109.95 -65.0539 -27.1184 -63.1015 -1.10985 -100.156 100.397 18.7129 PRESSAVG: 421440 -29.1649 -14.6716 27.8576 4.00753 -72.7852 -37.9562 -33.4453 -49.409 107.259 GPRESSAVG: 421440 -32.39 -11.8133 16.9639 -9.28492 -70.7876 -42.5241 -31.0543 -53.4054 108.528 TIMING: 421440 CPU: 1275.19, 0.00290833/step Wall: 1275.19, 0.00290833/step, 0.0634662 hours remaining, 208.152344 MB of memory in use. ENERGY: 421440 747.3902 2097.7666 1979.5677 111.9256 -206260.5795 17795.3658 112.8111 0.0000 34244.9322 -149170.8203 299.0695 -183415.7525 -149064.3217 298.5792 -42.5740 -6.3307 558499.2294 1.7697 1.7834 PRESSURE: 421480 50.7603 -250.139 -131.049 -261.074 -101.411 -38.8486 -156.691 -103.435 179.296 GPRESSURE: 421480 78.2869 -245.484 -129.395 -210.694 -79.0619 -65.61 -111.03 -41.2703 230.622 PRESSAVG: 421480 -87.4646 -110.751 -35.3502 -106.293 -8.21157 25.6395 -72.945 -21.2354 68.3876 GPRESSAVG: 421480 -86.696 -114.359 -30.6495 -91.0131 -9.60429 29.0745 -73.4871 -20.4315 68.0179 TIMING: 421480 CPU: 1275.3, 0.00288877/step Wall: 1275.3, 0.00288877/step, 0.0630072 hours remaining, 208.152344 MB of memory in use. ENERGY: 421480 745.0785 2085.1117 1984.4434 117.5464 -206042.8564 17805.8082 110.7241 0.0000 34061.7277 -149132.4164 297.4695 -183194.1441 -149034.6079 297.7549 42.8818 76.6156 559171.6356 -9.0962 -9.4274 PRESSURE: 421520 70.2922 -133.695 -102.14 -164.896 -162.155 115.876 -118.777 16.1438 -112.702 GPRESSURE: 421520 110.723 -168.38 -53.0421 -160.373 -99.2072 37.6949 -158.449 87.4377 -117.03 PRESSAVG: 421520 42.1393 -126.089 -9.48339 -151.821 -151.153 35.1195 -28.5221 -34.2514 22.882 GPRESSAVG: 421520 40.7359 -127.613 -11.6103 -155.968 -145.093 42.6835 -23.6929 -32.9064 19.1311 TIMING: 421520 CPU: 1275.42, 0.00289034/step Wall: 1275.42, 0.00289034/step, 0.0630093 hours remaining, 208.152344 MB of memory in use. ENERGY: 421520 728.4294 2113.6369 1994.0690 116.4786 -206107.1192 17852.2438 112.2137 0.0000 34025.2605 -149164.7873 297.1511 -183190.0478 -149065.7851 297.2240 -68.1883 -35.1714 559216.4506 -28.7105 -28.4086 PRESSURE: 421560 175.144 11.8237 130.174 -37.9932 116.775 106.31 139.609 -36.2393 -1.3963 GPRESSURE: 421560 180.172 -17.8335 74.0195 8.31349 137.965 49.9647 183.346 33.6423 69.2446 PRESSAVG: 421560 -27.5754 -43.4086 9.82154 -86.9867 43.4251 44.4565 -5.13605 -91.0335 -36.9934 GPRESSAVG: 421560 -27.7435 -56.4339 14.5153 -82.6848 38.2894 30.2139 2.60954 -83.7571 -31.3973 TIMING: 421560 CPU: 1275.53, 0.00291546/step Wall: 1275.53, 0.00291546/step, 0.0635246 hours remaining, 208.152344 MB of memory in use. ENERGY: 421560 708.8655 2071.8229 1992.9905 114.2172 -206620.1329 18270.2247 120.8577 0.0000 34187.5330 -149153.6213 298.5682 -183341.1543 -149058.9480 298.3752 96.8411 129.1271 558716.4157 -7.0479 -6.9505 PRESSURE: 421600 -62.1496 21.0304 -98.8556 -36.0787 -70.7928 109.506 -29.0816 -33.5998 26.0569 GPRESSURE: 421600 -70.9541 1.41568 -131.012 -103.626 -33.3621 144.364 -6.16504 -86.264 96.7841 PRESSAVG: 421600 30.7424 36.6727 -11.6133 -2.8092 27.6415 145.782 25.1876 25.8973 -115.682 GPRESSAVG: 421600 31.3917 44.967 -24.2035 0.322605 28.6334 154.767 22.068 16.1537 -117.113 TIMING: 421600 CPU: 1275.65, 0.0029095/step Wall: 1275.65, 0.0029095/step, 0.0633624 hours remaining, 208.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 421600 715.6155 2067.4112 1960.2268 109.0197 -206547.0674 18087.6394 112.3940 0.0000 34411.4854 -149083.2753 300.5241 -183494.7608 -148989.7453 299.0815 -35.6285 -2.5107 558553.2874 -19.0992 -19.0294 PRESSURE: 421640 -1.1196 194.587 -105.258 116.962 158.065 93.2335 53.2579 -46.2362 -120.534 GPRESSURE: 421640 17.8377 189.39 -87.7231 98.5068 250.388 85.7585 42.9627 -42.8046 -141.418 PRESSAVG: 421640 73.9378 50.3465 -69.7789 -26.903 53.9504 85.7053 53.4889 -58.2777 -179.214 GPRESSAVG: 421640 72.9364 68.8791 -61.4837 -32.9775 50.9795 78.3796 47.9606 -49.9244 -175.973 TIMING: 421640 CPU: 1275.77, 0.00289707/step Wall: 1275.77, 0.00289707/step, 0.0630595 hours remaining, 208.152344 MB of memory in use. ENERGY: 421640 719.4551 2145.9505 1970.2912 114.2336 -206492.1301 18025.3357 116.7242 0.0000 34253.7043 -149146.4354 299.1461 -183400.1398 -149052.4899 299.0017 12.1373 42.2693 558421.0080 -17.1088 -17.3522 PRESSURE: 421680 46.1058 -53.6329 12.2798 -35.7589 5.35119 19.7685 108.898 -110.785 92.2192 GPRESSURE: 421680 86.5776 -97.0516 39.944 59.082 64.2551 -16.4913 122.219 -78.3273 100.612 PRESSAVG: 421680 4.2098 115.27 -65.6802 93.1783 62.3197 74.9139 64.3012 -69.685 -37.2061 GPRESSAVG: 421680 4.9102 98.0947 -57.9989 95.272 68.3395 78.9267 58.0084 -76.5288 -42.7996 TIMING: 421680 CPU: 1275.88, 0.00287866/step Wall: 1275.88, 0.00287866/step, 0.0626268 hours remaining, 208.152344 MB of memory in use. ENERGY: 421680 708.3976 2080.0409 1989.7452 115.7128 -206137.5225 17839.2400 119.0032 0.0000 34143.7545 -149141.6284 298.1859 -183285.3829 -149043.3549 298.6981 47.8921 83.8149 557307.6263 9.7744 10.1500 PRESSURE: 421720 -202.93 -69.9872 85.1205 -18.6109 -125.22 -173.518 117.112 -225.965 213.885 GPRESSURE: 421720 -136.559 -145.169 100.302 131.646 -121.193 -185.225 134.418 -249.879 240.474 PRESSAVG: 421720 6.74541 28.5 36.8884 62.6533 73.2859 -53.0982 106.855 -150.314 34.6614 GPRESSAVG: 421720 6.40292 31.1937 32.3367 69.4206 72.5565 -53.4207 111.612 -146.891 34.4848 TIMING: 421720 CPU: 1276, 0.00288105/step Wall: 1276, 0.00288105/step, 0.0626469 hours remaining, 208.152344 MB of memory in use. ENERGY: 421720 698.0141 2076.2824 1978.2297 124.6934 -206372.7146 17807.8744 109.6727 0.0000 34480.1359 -149097.8120 301.1236 -183577.9479 -148997.4981 299.7820 -38.0880 -5.7593 557511.8570 38.2309 37.8147 PRESSURE: 421760 -12.8546 26.604 -26.3416 89.1632 -184.827 39.401 -38.8316 30.6731 58.1125 GPRESSURE: 421760 1.65109 58.2748 -102.028 87.0427 -163.94 37.0579 -19.5006 43.1351 126.325 PRESSAVG: 421760 -12.6282 1.80566 47.4992 61.349 -134.544 -26.8592 49.2659 -53.8927 219.144 GPRESSAVG: 421760 -14.232 3.42251 34.716 44.0543 -137.637 -21.2736 47.945 -48.7053 224.231 TIMING: 421760 CPU: 1276.11, 0.00289617/step Wall: 1276.11, 0.00289616/step, 0.0629433 hours remaining, 208.152344 MB of memory in use. ENERGY: 421760 718.7267 2090.7319 1967.0549 106.0562 -206329.4392 17915.1743 118.1515 0.0000 34271.9115 -149141.6323 299.3051 -183413.5438 -149039.8270 299.8835 -46.5230 -11.9881 557773.8051 23.9904 24.1208 PRESSURE: 421800 184.669 -96.7995 65.5592 -30.9075 -62.3412 76.5977 67.2232 155.572 387.25 GPRESSURE: 421800 266.878 0.964191 55.9487 10.815 -15.8496 103.912 71.3604 215.011 353.936 PRESSAVG: 421800 -52.3525 -82.149 -13.901 -25.8449 -186.858 19.5491 -25.9129 60.753 141.758 GPRESSAVG: 421800 -54.0695 -89.3666 -7.04294 -13.7203 -183.641 28.5169 -15.4378 51.8876 140.56 TIMING: 421800 CPU: 1276.23, 0.00288125/step Wall: 1276.23, 0.00288125/step, 0.0625871 hours remaining, 208.152344 MB of memory in use. ENERGY: 421800 708.5852 2048.6985 1974.9874 109.0143 -206632.9896 18122.6587 113.3424 0.0000 34373.8321 -149181.8710 300.1952 -183555.7031 -149085.1650 299.1238 169.8595 201.6546 557038.9142 -32.4843 -32.3835 PRESSURE: 421840 -309.739 -170.951 -2.12683 -60.0009 241.451 -180.379 -5.81674 -27.3877 73.0835 GPRESSURE: 421840 -227.823 -265.807 5.17154 -7.18699 196.758 -213.756 59.0713 10.5503 140.123 PRESSAVG: 421840 -36.9998 -157.004 -36.5635 -60.5969 -116.85 -57.8309 -29.9189 61.4954 140.018 GPRESSAVG: 421840 -33.9984 -152.332 -33.6109 -59.0026 -117.435 -68.0238 -39.3791 66.2113 136.339 TIMING: 421840 CPU: 1276.34, 0.00290256/step Wall: 1276.34, 0.00290256/step, 0.0630177 hours remaining, 208.152344 MB of memory in use. ENERGY: 421840 709.0279 2094.8822 1985.4800 111.9389 -206221.6875 17836.1185 112.6223 0.0000 34348.7721 -149022.8455 299.9764 -183371.6177 -148932.2981 299.3464 1.5984 36.3525 557445.6987 -4.6108 -5.0314 PRESSURE: 421880 2.21598 -30.0242 -92.0903 69.0644 -268.457 -218.14 -117.655 -52.7455 -45.7507 GPRESSURE: 421880 13.6605 -46.5952 -200.287 86.1094 -153.788 -211.707 14.1436 34.7854 -79.432 PRESSAVG: 421880 -222.972 -10.7823 20.6777 91.8239 -14.9673 -124.837 -2.41816 45.4795 255.107 GPRESSAVG: 421880 -223.091 -9.05767 18.8692 84.7956 -16.7959 -128.341 -9.28048 49.7664 256.782 TIMING: 421880 CPU: 1276.46, 0.00287771/step Wall: 1276.46, 0.00287771/step, 0.0624462 hours remaining, 208.152344 MB of memory in use. ENERGY: 421880 760.6805 2076.0271 1982.1954 117.3384 -205977.9913 17873.3702 124.6571 0.0000 34056.3878 -148987.3348 297.4229 -183043.7225 -148898.0606 299.3319 -103.9973 -73.1865 558066.5310 5.7225 5.6317 PRESSURE: 421920 87.5455 0.244129 -18.8397 78.5154 -88.4232 -58.6638 62.7568 -5.21635 -127.825 GPRESSURE: 421920 115.687 -9.34066 -127.878 55.5 -37.8068 4.24719 165.302 -6.41086 -123.039 PRESSAVG: 421920 -44.4886 -13.7803 -23.2682 69.4934 86.872 20.9487 2.66762 145.51 -21.3859 GPRESSAVG: 421920 -45.2559 -10.7833 -14.7166 67.6358 84.8587 20.3796 4.6539 134.318 -19.1416 TIMING: 421920 CPU: 1276.57, 0.00289025/step Wall: 1276.57, 0.00289025/step, 0.0626863 hours remaining, 208.152344 MB of memory in use. ENERGY: 421920 718.9817 2092.6334 1984.1469 129.0022 -206352.2597 18060.1437 122.0304 0.0000 34261.8804 -148983.4411 299.2175 -183245.3214 -148881.6496 298.5772 -42.9009 -15.0529 557703.0081 6.9991 6.8204 PRESSURE: 421960 -167.308 96.2496 -127.866 153.362 -132.426 29.4519 -53.7543 54.4877 -385.404 GPRESSURE: 421960 -122.177 182.928 -174.597 89.7515 -101.969 29.2672 -60.7202 41.4289 -371.241 PRESSAVG: 421960 -67.7577 31.3807 -146.447 111.402 100.328 23.818 -42.871 38.9205 -105.986 GPRESSAVG: 421960 -63.6395 27.6838 -146.805 113.729 98.4081 24.28 -38.5306 48.3618 -109.9 TIMING: 421960 CPU: 1276.69, 0.00288547/step Wall: 1276.69, 0.00288547/step, 0.0625506 hours remaining, 208.152344 MB of memory in use. ENERGY: 421960 768.8906 2036.4144 1971.8876 134.4775 -206103.0822 17807.0155 108.6532 0.0000 34412.8398 -148862.9035 300.5359 -183275.7433 -148763.8394 298.3146 -228.3789 -198.4626 558344.4604 -24.4721 -25.0439 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 422000 WRITING COORDINATES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 422000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 422000 -174.788 89.7812 -126.173 93.4664 -220.021 59.3855 -112.601 29.7443 -42.5444 GPRESSURE: 422000 -171.969 109.123 -115.269 91.3247 -186.66 61.446 -66.7735 46.2319 5.55609 PRESSAVG: 422000 33.0996 -51.2277 -135.661 -26.7052 -7.32636 29.4358 -100.337 26.9616 35.2827 GPRESSAVG: 422000 27.3148 -51.4227 -143.964 -22.9598 -1.52204 32.1735 -94.9951 25.2129 36.4869 TIMING: 422000 CPU: 1276.82, 0.00334213/step Wall: 1276.82, 0.00334213/step, 0.0724128 hours remaining, 208.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 422000 749.2872 2071.6431 1983.3273 127.1002 -205850.4945 17702.9568 116.3752 0.0000 34296.3590 -148803.4457 299.5186 -183099.8047 -148706.4641 299.9767 -145.7846 -117.6910 558273.8817 20.3520 20.7599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 422000 PRESSURE: 422040 -50.8256 52.3719 161.703 22.6786 -255.372 107.614 156.836 105.012 142.271 GPRESSURE: 422040 -23.485 10.5792 36.1331 14.2871 -222.068 60.9781 212.09 139.136 177.26 PRESSAVG: 422040 -30.2083 155.743 -25.116 143.084 -87.8176 52.6538 -23.408 37.1757 224.31 GPRESSAVG: 422040 -26.1506 154.397 -17.307 149.348 -89.535 44.2489 -21.7276 42.8185 222.015 TIMING: 422040 CPU: 1276.94, 0.00294032/step Wall: 1276.94, 0.00294032/step, 0.0636743 hours remaining, 208.152344 MB of memory in use. ENERGY: 422040 782.3894 2118.6386 1948.9644 114.4780 -205862.9247 17815.3040 122.9977 0.0000 34245.4903 -148714.6623 299.0744 -182960.1526 -148611.8500 299.7233 -54.6423 -22.7643 557454.6608 35.4281 35.4432 PRESSURE: 422080 -146.378 -53.1269 39.187 -113.417 -329.13 -31.6718 57.123 49.1301 -70.396 GPRESSURE: 422080 -119.214 16.3173 161.692 -177.176 -308.569 23.7672 -50.5854 14.8666 -5.06795 PRESSAVG: 422080 58.3301 -13.6192 84.1175 -58.3853 -44.9146 -32.1889 95.6328 1.73869 76.5203 GPRESSAVG: 422080 52.7652 -3.79329 77.4084 -72.5785 -44.7819 -22.7932 88.7171 -4.3999 81.34 TIMING: 422080 CPU: 1277.06, 0.00290794/step Wall: 1277.06, 0.00290794/step, 0.0629407 hours remaining, 208.152344 MB of memory in use. ENERGY: 422080 721.6366 2065.7238 1954.4778 123.7415 -205585.7726 17682.4461 126.5504 0.0000 34209.9400 -148701.2564 298.7639 -182911.1964 -148601.4274 299.0232 -181.9680 -144.2835 558954.5003 29.9786 29.7744 PRESSURE: 422120 250.19 240.023 125.875 137.443 73.6137 -58.6021 96.5826 11.7009 262.903 GPRESSURE: 422120 288.279 317.52 98.6256 115.411 106.508 -49.7056 165.829 -19.0704 281.352 PRESSAVG: 422120 124.676 32.5923 57.4368 -46.7713 -178.939 -102.382 55.1237 -26.6259 25.677 GPRESSAVG: 422120 128.461 19.5772 57.4991 -32.6297 -179.097 -94.9283 63.9671 -29.7085 20.9442 TIMING: 422120 CPU: 1277.17, 0.00288613/step Wall: 1277.17, 0.00288613/step, 0.0624367 hours remaining, 208.152344 MB of memory in use. ENERGY: 422120 720.9519 2122.2375 1985.6646 116.1118 -206038.5591 18063.0332 119.8409 0.0000 34191.8479 -148718.8714 298.6059 -182910.7193 -148624.3741 298.5607 195.5688 225.3797 558129.8206 -9.5286 -9.8971 PRESSURE: 422160 102.188 39.0317 150.608 -76.2192 6.40591 113.643 35.2591 107.647 18.071 GPRESSURE: 422160 133.108 6.36834 182.787 -77.5066 82.8344 187.547 17.655 99.7888 16.5307 PRESSAVG: 422160 -34.3368 17.2697 183.755 -88.4311 -26.5309 37.0457 103.976 87.6585 23.3833 GPRESSAVG: 422160 -29.1278 13.835 177.413 -88.8916 -31.8115 27.5514 99.1907 88.1251 22.5638 TIMING: 422160 CPU: 1277.29, 0.00290607/step Wall: 1277.29, 0.00290607/step, 0.0628356 hours remaining, 208.152344 MB of memory in use. ENERGY: 422160 731.1232 2147.2240 1972.4036 110.0411 -206127.4548 17938.9468 114.9602 0.0000 34449.1962 -148663.5597 300.8534 -183112.7559 -148556.1227 299.5519 42.2217 77.4909 557245.5592 -12.4948 -12.7918 PRESSURE: 422200 99.1535 120.135 102.89 35.928 86.7453 54.9612 114.275 -6.72045 119.055 GPRESSURE: 422200 106.103 134.646 97.2946 106.791 131.009 -24.053 105.432 26.7651 158.369 PRESSAVG: 422200 73.3428 132.78 134.966 28.6914 21.0186 88.7733 60.4117 49.0726 -65.7988 GPRESSAVG: 422200 68.3789 128.226 136.765 21.9873 26.2068 91.8219 59.9156 53.0543 -65.7084 TIMING: 422200 CPU: 1277.4, 0.00286641/step Wall: 1277.4, 0.00286641/step, 0.0619464 hours remaining, 208.152344 MB of memory in use. ENERGY: 422200 721.0910 2112.4680 1969.7644 119.8919 -205946.8918 17907.4742 106.6076 0.0000 34285.2686 -148724.3261 299.4218 -183009.5947 -148630.4112 300.3564 101.6512 131.8270 557400.0927 9.5209 9.6258 PRESSURE: 422240 109.568 -234.685 -55.8435 -189.26 185.812 384.583 66.2199 264.441 -106.058 GPRESSURE: 422240 236.132 -188.015 -97.8385 -114.303 140.196 326.702 89.8553 282.636 -85.7846 PRESSAVG: 422240 106.803 68.8095 -90.2271 35.7587 -17.2526 91.9718 -10.6905 13.2533 -179.008 GPRESSAVG: 422240 109.037 75.4265 -91.3832 32.3618 -26.6334 77.3743 -9.26849 11.5459 -173.186 TIMING: 422240 CPU: 1277.52, 0.00294802/step Wall: 1277.52, 0.00294802/step, 0.0636772 hours remaining, 208.152344 MB of memory in use. ENERGY: 422240 733.4479 2113.1289 1976.9973 118.0618 -205943.0140 17839.5554 116.0043 0.0000 34392.0221 -148653.7962 300.3541 -183045.8183 -148553.9729 299.6218 63.1073 96.8475 557679.4546 -29.8190 -30.2607 PRESSURE: 422280 212.866 13.931 -268.674 131.484 203.949 211.4 -104.465 58.2429 463.371 GPRESSURE: 422280 288.326 20.018 -259.074 75.1144 175.605 181.633 -124.237 98.0625 514.481 PRESSAVG: 422280 39.4354 -44.7402 -76.7075 37.5316 45.8189 234.956 81.4678 86.3502 -83.9475 GPRESSAVG: 422280 35.1967 -42.7355 -60.4632 42.1586 53.4544 236.466 76.0134 101.694 -86.5811 TIMING: 422280 CPU: 1277.64, 0.00291452/step Wall: 1277.64, 0.00291452/step, 0.0629213 hours remaining, 208.152344 MB of memory in use. ENERGY: 422280 726.5111 2105.2881 1945.7557 104.0670 -206140.2446 18119.1285 119.0768 0.0000 34373.7699 -148646.6475 300.1947 -183020.4174 -148546.2585 300.2584 293.3954 326.1376 556825.7893 0.4356 0.6900 PRESSURE: 422320 83.2427 -60.4649 -9.40547 83.1284 -30.5934 196.261 46.7494 48.3209 -55.3926 GPRESSURE: 422320 86.3274 -1.45383 -25.2296 45.5053 -21.9535 227.626 166.697 -30.0917 27.1228 PRESSAVG: 422320 15.8911 84.8111 -112.97 227.85 -57.9603 280.904 -4.44425 129.605 73.7662 GPRESSAVG: 422320 16.9032 81.81 -119.605 230.853 -59.3017 289.427 -6.46972 111.21 75.0892 TIMING: 422320 CPU: 1277.76, 0.00294449/step Wall: 1277.76, 0.00294449/step, 0.0635355 hours remaining, 208.152344 MB of memory in use. ENERGY: 422320 718.0558 2108.9080 1982.0292 103.6980 -205729.2386 17576.5568 124.0827 0.0000 34511.9959 -148603.9122 301.4018 -183115.9082 -148503.8924 299.4624 -0.9144 30.4989 557873.3487 10.5657 10.8969 PRESSURE: 422360 79.0762 127.905 -5.48515 214.266 -54.7649 103.159 31.6615 6.35376 -43.5362 GPRESSURE: 422360 126.773 132.971 -82.3435 181.679 -47.2028 155.601 2.62366 70.7797 -15.3758 PRESSAVG: 422360 27.3359 39.3823 -38.0087 158.886 -20.4737 71.5578 7.89875 -65.2013 -6.40781 GPRESSAVG: 422360 36.0802 42.9619 -43.8024 150.824 -23.5912 72.8237 11.8669 -62.171 -12.3078 TIMING: 422360 CPU: 1277.87, 0.00291312/step Wall: 1277.87, 0.00291312/step, 0.0628263 hours remaining, 208.152344 MB of memory in use. ENERGY: 422360 719.8646 2177.3122 1977.0998 113.1084 -205678.3773 17717.0145 112.2198 0.0000 34216.7720 -148644.9859 298.8236 -182861.7579 -148550.7236 299.4164 -6.4083 21.3980 558421.7033 0.1515 0.0604 PRESSURE: 422400 -79.792 -8.51632 62.4858 -16.2091 68.9907 -142.419 100.882 -139.843 -155.361 GPRESSURE: 422400 -30.0559 73.4223 98.5072 -42.7 56.4921 -28.2322 28.7893 -131.676 -85.2432 PRESSAVG: 422400 92.1569 30.0633 -32.4122 61.8907 -136.477 58.9883 -2.538 8.81582 -24.4503 GPRESSAVG: 422400 86.1123 33.5413 -32.4441 57.2804 -136.46 64.0847 -0.463735 2.19474 -17.9416 TIMING: 422400 CPU: 1277.99, 0.00291751/step Wall: 1277.99, 0.00291751/step, 0.0628885 hours remaining, 208.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 422400 735.7545 2110.5402 1984.3593 118.1198 -205596.5938 17604.8650 101.4757 0.0000 34267.8747 -148673.6046 299.2699 -182941.4793 -148581.4078 299.0043 -55.3873 -19.6023 558717.1359 -22.9234 -22.7631 PRESSURE: 422440 38.027 16.2807 25.5212 13.2799 194.168 107.557 -11.3033 166.602 310.997 GPRESSURE: 422440 68.6478 17.8034 55.6001 -73.0085 235.061 147.195 -37.4217 221.031 344.6 PRESSAVG: 422440 -22.6822 11.0493 -61.9079 6.52741 -51.7618 -11.7429 -60.4322 27.4162 117.327 GPRESSAVG: 422440 -31.1649 5.92054 -57.3524 9.86151 -48.7198 -10.2344 -62.0188 37.3796 123.579 TIMING: 422440 CPU: 1278.11, 0.00290653/step Wall: 1278.11, 0.00290653/step, 0.0626196 hours remaining, 208.152344 MB of memory in use. ENERGY: 422440 726.9405 2090.1537 1993.2484 108.8931 -205937.1689 17962.6238 115.9417 0.0000 34303.1095 -148636.2582 299.5776 -182939.3677 -148536.9371 298.9910 181.0640 216.1028 557974.8978 14.2945 14.5647 PRESSURE: 422480 57.8885 23.3639 -23.7702 -8.08475 -63.5984 -162.373 -38.3013 -33.4031 165.933 GPRESSURE: 422480 93.0347 96.2002 -2.70624 13.6752 -52.2359 -165.458 -108.275 -21.1486 223.519 PRESSAVG: 422480 -3.774 -32.9863 15.5645 -45.6152 -41.7096 -63.7002 -10.8559 25.0662 107.136 GPRESSAVG: 422480 2.18442 -22.1558 14.3024 -38.6757 -44.0138 -65.6369 -5.73554 23.6852 103.182 TIMING: 422480 CPU: 1278.22, 0.00286413/step Wall: 1278.22, 0.00286413/step, 0.0616743 hours remaining, 208.152344 MB of memory in use. ENERGY: 422480 735.2074 2028.5561 2008.2715 113.2189 -205883.7853 17896.8699 112.6910 0.0000 34439.3759 -148549.5945 300.7676 -182988.9703 -148452.5880 300.1251 53.4078 88.1060 558535.3351 20.5506 20.4510 PRESSURE: 422520 -122.604 65.3101 22.0164 23.0955 -45.0686 -333.632 30.9893 -194.697 346.392 GPRESSURE: 422520 -27.6375 103.057 -43.0658 -64.4156 -5.8472 -424.373 16.7996 -147.14 311.431 PRESSAVG: 422520 -61.3592 48.1236 -84.6963 15.8765 -18.6855 -181.088 -104.437 -12.6374 113.564 GPRESSAVG: 422520 -57.74 35.3762 -87.7067 9.48162 -16.553 -174.018 -108.942 -15.8242 107.576 TIMING: 422520 CPU: 1278.34, 0.0028759/step Wall: 1278.34, 0.0028759/step, 0.0618957 hours remaining, 208.152344 MB of memory in use. ENERGY: 422520 765.3051 2104.3601 2003.9551 115.1900 -205820.0104 17892.4340 114.0897 0.0000 34317.8246 -148506.8518 299.7061 -182824.6764 -148408.0679 299.8013 59.5732 92.6486 558361.3560 11.1732 11.0945 PRESSURE: 422560 -154.751 -17.5358 88.6834 -47.4371 -4.75497 20.717 182.302 -13.2274 -70.6654 GPRESSURE: 422560 -134.981 -106.14 43.8175 36.673 14.918 -30.0125 138.904 -73.9859 -16.1265 PRESSAVG: 422560 -34.7196 -79.5774 85.9225 -114.637 -2.93563 -10.24 146.21 34.609 119.9 GPRESSAVG: 422560 -45.6933 -73.4319 81.8434 -117.132 1.22032 -23.9597 149.31 32.0327 124.632 TIMING: 422560 CPU: 1278.45, 0.00288827/step Wall: 1278.45, 0.00288827/step, 0.06213 hours remaining, 208.152344 MB of memory in use. ENERGY: 422560 744.0552 2070.4505 1994.9344 124.0785 -205899.0821 17708.2965 112.0975 0.0000 34530.2732 -148614.8962 301.5615 -183145.1695 -148519.8506 300.9421 -76.7238 -45.3966 558755.3290 27.4148 26.7196 PRESSURE: 422600 -132.894 3.47247 -101.12 -13.02 -98.2046 78.1887 4.94944 -44.8179 207.29 GPRESSURE: 422600 -60.7797 15.1129 -193.605 59.7291 -44.8564 65.9123 13.8468 -26.365 172.964 PRESSAVG: 422600 -44.2167 -82.6971 -11.8613 -117.861 -54.2682 19.6874 83.6516 -67.6135 118.423 GPRESSAVG: 422600 -36.1425 -82.5392 -13.5702 -109.661 -59.8581 13.9159 81.0839 -64.1217 115.363 TIMING: 422600 CPU: 1278.57, 0.00290952/step Wall: 1278.57, 0.00290952/step, 0.0625547 hours remaining, 208.152344 MB of memory in use. ENERGY: 422600 780.2169 2014.0815 1968.0266 119.1830 -205793.9068 17844.6248 118.9765 0.0000 34327.7287 -148621.0688 299.7926 -182948.7975 -148523.8364 300.2957 -7.9360 22.4425 559088.9376 6.6460 6.4540 PRESSURE: 422640 -0.838172 -84.8756 -96.9641 -63.4698 -322.098 50.9154 39.7572 -81.7329 -10.2698 GPRESSURE: 422640 38.002 -142.393 -78.5361 2.67558 -297.132 76.5028 22.1585 -3.7936 22.7518 PRESSAVG: 422640 -1.415 24.9069 -86.4665 28.4663 -11.981 177.014 42.0204 39.4843 114.663 GPRESSAVG: 422640 -2.82081 17.1888 -85.1888 18.5083 -11.8919 186.146 37.3846 38.5541 116.789 TIMING: 422640 CPU: 1278.68, 0.00291095/step Wall: 1278.68, 0.00291095/step, 0.062553 hours remaining, 208.152344 MB of memory in use. ENERGY: 422640 746.6388 2086.5137 1958.3439 116.7393 -205563.7821 17712.2344 110.7562 0.0000 34269.5082 -148563.0476 299.2841 -182832.5557 -148469.7749 300.0716 -111.0685 -78.7928 560440.6376 33.7557 34.0255 PRESSURE: 422680 -243.764 -140.662 -92.8505 -25.5689 -12.1707 -43.1485 -69.9943 -128.275 22.5506 GPRESSURE: 422680 -214.857 -91.2553 -132.451 -54.3671 66.6976 -43.3459 -32.3805 -111.275 21.7659 PRESSAVG: 422680 -63.9657 -57.7251 -151.377 11.6638 -56.3384 91.0277 -58.6877 -32.4971 -5.86066 GPRESSAVG: 422680 -61.5675 -51.3026 -135.75 13.4798 -57.5471 89.3929 -58.2288 -29.1769 -6.13299 TIMING: 422680 CPU: 1278.8, 0.00287118/step Wall: 1278.8, 0.00287118/step, 0.0616667 hours remaining, 208.152344 MB of memory in use. ENERGY: 422680 738.4873 2076.9412 1950.2560 114.8745 -205820.0233 17909.4274 118.2328 0.0000 34466.3201 -148445.4838 301.0029 -182911.8040 -148350.1736 300.4568 -77.7947 -42.1311 560540.1895 -42.0549 -41.7492 PRESSURE: 422720 -219.934 -61.9867 79.6999 6.45908 -201.033 115.425 41.1162 128.583 114.458 GPRESSURE: 422720 -192.419 -164.202 71.4591 13.3747 -136.829 105.496 28.1664 145.212 117.44 PRESSAVG: 422720 -37.2261 -131.141 13.0414 -31.7269 25.6235 170.442 -7.27669 144.257 37.46 GPRESSAVG: 422720 -38.7166 -141.033 5.483 -27.4208 29.8067 177.002 -11.5661 132.605 33.6045 TIMING: 422720 CPU: 1278.91, 0.00287405/step Wall: 1278.91, 0.00287405/step, 0.0616962 hours remaining, 208.152344 MB of memory in use. ENERGY: 422720 724.1805 2051.3084 1984.6529 120.0651 -205573.9335 17738.7527 119.2172 0.0000 34340.7524 -148495.0042 299.9063 -182835.7566 -148399.0127 300.9261 -102.1697 -70.6025 560863.6328 8.6191 8.2315 PRESSURE: 422760 -229.05 -137.764 -36.966 -92.0438 -117.141 -128.656 -102.97 -50.3515 87.8483 GPRESSURE: 422760 -181.375 -73.8258 -15.1157 -133.547 -101.519 -141.364 -132.949 -97.2692 130.547 PRESSAVG: 422760 5.83639 -163.458 -5.2602 -111.158 -18.3843 -19.3459 -66.6821 39.6689 27.1486 GPRESSAVG: 422760 4.27791 -151.558 -9.87172 -108.271 -18.5415 -22.4555 -55.0802 49.5775 29.3819 TIMING: 422760 CPU: 1279.03, 0.00288421/step Wall: 1279.03, 0.00288421/step, 0.0618824 hours remaining, 208.152344 MB of memory in use. ENERGY: 422760 721.5265 2050.4429 1995.3337 118.6896 -205624.9527 17763.2899 115.1091 0.0000 34397.5834 -148462.9776 300.4027 -182860.5610 -148365.8819 300.1119 -86.1145 -50.7822 560524.5009 4.8669 5.0394 PRESSURE: 422800 -272.678 -212.464 83.5982 -236.806 -70.004 124.944 21.0947 213.351 136.751 GPRESSURE: 422800 -220.702 -281.52 154.857 -118.63 -74.0147 86.4534 20.5307 303.299 181.563 PRESSAVG: 422800 2.59969 -96.3815 17.4174 -88.8234 -104.648 -43.3031 -56.9016 30.9018 139.543 GPRESSAVG: 422800 -0.297043 -98.1141 31.0109 -90.0855 -101.956 -54.1108 -70.2659 37.4787 138.686 TIMING: 422800 CPU: 1279.15, 0.00290507/step Wall: 1279.15, 0.00290507/step, 0.0622976 hours remaining, 208.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 422800 716.1489 2091.0036 2014.5581 119.0918 -205832.9427 17742.4142 113.3689 0.0000 34551.6216 -148484.7356 301.7479 -183036.3572 -148383.4631 300.9675 -68.6436 -37.7179 559669.4699 12.4983 12.1445 PRESSURE: 422840 256.872 -30.7907 270.116 -70.8693 -37.7123 -156.92 230.413 -83.6366 8.46199 GPRESSURE: 422840 287.452 76.4187 195.919 -161.688 0.641187 -146.369 330.782 -76.2484 27.4867 PRESSAVG: 422840 -50.4951 -76.0808 67.0106 -111.189 -32.6883 -55.2436 24.2316 34.7352 75.8172 GPRESSAVG: 422840 -49.4441 -78.215 52.9028 -113.838 -32.7663 -48.3867 37.2714 23.9491 75.4271 TIMING: 422840 CPU: 1279.26, 0.00291345/step Wall: 1279.26, 0.00291344/step, 0.0624448 hours remaining, 208.152344 MB of memory in use. ENERGY: 422840 699.1464 2046.0020 2014.0673 118.1600 -205988.0207 18012.3716 106.4050 0.0000 34382.5235 -148609.3449 300.2711 -182991.8684 -148510.8905 300.9530 75.8740 105.1932 559113.4286 -2.4554 -2.2611 PRESSURE: 422880 -72.1205 -45.0347 -11.225 -52.6657 -14.7958 61.2588 -13.2741 63.775 83.4646 GPRESSURE: 422880 -59.6469 -107.695 -50.4987 -68.0579 -7.59207 -0.85249 -77.0409 131.744 162.848 PRESSAVG: 422880 34.6001 -1.00724 93.6687 -29.479 -110.025 92.2336 71.9025 118.896 18.3982 GPRESSAVG: 422880 40.4663 -2.89875 100.327 -32.779 -111.254 91.6775 66.7749 119.315 13.3839 TIMING: 422880 CPU: 1279.38, 0.00290258/step Wall: 1279.38, 0.00290258/step, 0.0621797 hours remaining, 208.152344 MB of memory in use. ENERGY: 422880 685.0898 2067.5751 2017.4191 104.4564 -205912.5658 17944.9841 107.4801 0.0000 34347.2538 -148638.3076 299.9631 -182985.5613 -148540.4329 300.0675 -1.1506 31.8695 559427.0751 -19.0088 -19.1345 PRESSURE: 422920 -83.0494 98.2761 -59.2372 158.163 11.6139 -69.6648 -62.2386 -69.0428 -173.975 GPRESSURE: 422920 -17.2425 81.9752 -119.617 124.967 -19.4276 -134.41 21.0832 14.8473 -101.825 PRESSAVG: 422920 -24.9477 18.1039 42.6433 39.0759 85.815 -10.5078 35.7229 0.861041 -54.4336 GPRESSAVG: 422920 -29.4857 15.4508 36.0192 48.8907 80.4154 -14.5421 45.3988 11.6433 -44.5876 TIMING: 422920 CPU: 1279.49, 0.0028815/step Wall: 1279.49, 0.0028815/step, 0.0616962 hours remaining, 208.152344 MB of memory in use. ENERGY: 422920 711.5400 2082.1968 1983.9670 117.9907 -205897.7686 17697.4266 115.6256 0.0000 34523.2871 -148665.7348 301.5005 -183189.0219 -148572.2825 300.8631 -81.8035 -46.1650 558597.5929 2.1446 2.1140 PRESSURE: 422960 -61.8662 68.2657 -42.9329 203.929 79.9817 -31.2568 34.6266 -98.3181 191.326 GPRESSURE: 422960 -52.7099 10.8073 -96.995 132.137 91.7665 -75.246 68.0908 -141.053 270.698 PRESSAVG: 422960 -103.902 -64.8764 -46.1074 37.9009 31.3975 -53.5172 -1.36126 -80.8952 90.9893 GPRESSAVG: 422960 -105.349 -56.9418 -31.1203 30.1331 40.9336 -42.4108 -14.0005 -91.0697 84.3426 TIMING: 422960 CPU: 1279.61, 0.00290238/step Wall: 1279.61, 0.00290238/step, 0.062111 hours remaining, 208.152344 MB of memory in use. ENERGY: 422960 706.0247 2084.7635 1981.6877 105.8834 -205692.2641 17759.9066 117.8220 0.0000 34297.1164 -148639.0599 299.5252 -182936.1763 -148539.3117 299.8241 69.8138 103.2514 558171.9507 6.1618 6.6425 PRESSURE: 423000 -132.631 -105.088 132.462 49.2067 9.97737 247.996 144.689 101.889 281.211 GPRESSURE: 423000 -113.592 -145.286 136.858 79.3362 51.043 210.859 161.731 145.817 316.808 PRESSAVG: 423000 -123.75 -73.5269 -3.34892 73.7275 -104.62 46.5095 56.5073 -67.3416 106.996 GPRESSAVG: 423000 -122.779 -73.5778 -12.5853 77.3726 -108.231 48.9048 64.7067 -67.8515 109.202 TIMING: 423000 CPU: 1279.73, 0.00294981/step Wall: 1279.73, 0.00294981/step, 0.0630931 hours remaining, 208.152344 MB of memory in use. ENERGY: 423000 758.6572 1993.6676 1984.6213 118.3794 -205589.6642 17739.9115 120.9490 0.0000 34183.8654 -148689.6129 298.5362 -182873.4783 -148593.3627 298.6016 52.8524 84.7529 558277.2177 -40.4579 -40.6026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 423000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 423000 WRITING COORDINATES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 423000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 423040 -70.9377 61.7362 -1.20685 182.744 12.9575 263.792 24.3203 135.775 134.391 GPRESSURE: 423040 -93.7168 20.4147 12.857 107.022 73.1434 291.566 -25.8498 122.464 183.042 PRESSAVG: 423040 -119.637 -119.038 2.65237 18.3085 -30.2264 134.693 12.7135 -7.98392 154.216 GPRESSAVG: 423040 -125.128 -113.672 7.92706 19.7116 -29.705 126.904 4.96159 -8.59872 157.414 TIMING: 423040 CPU: 1279.89, 0.00399803/step Wall: 1279.89, 0.00399804/step, 0.0854692 hours remaining, 208.152344 MB of memory in use. ENERGY: 423040 744.9438 2124.8828 1968.8234 107.2291 -206147.4801 17937.4824 125.2467 0.0000 34457.1247 -148681.7472 300.9226 -183138.8719 -148585.3562 300.0242 25.4702 54.1561 557736.7853 1.4508 0.8601 PRESSURE: 423080 106.998 -254.441 -74.9519 -186.947 274.016 163.937 -74.0389 212.95 302.647 GPRESSURE: 423080 132.652 -356.963 -119.768 -91.5125 240.172 186.983 -48.8211 167.069 394.683 PRESSAVG: 423080 -172.565 -199.557 -85.5751 -103.977 -19.366 201.394 -69.8726 169.078 105.671 GPRESSAVG: 423080 -170.792 -211.451 -89.393 -100.73 -16.7571 202.771 -68.7041 166.121 101.651 TIMING: 423080 CPU: 1280, 0.00289323/step Wall: 1280, 0.00289323/step, 0.0618187 hours remaining, 208.152344 MB of memory in use. ENERGY: 423080 708.1330 2095.6825 1987.6229 116.2211 -206155.3511 18056.8122 116.2144 0.0000 34337.4383 -148737.2267 299.8774 -183074.6649 -148647.1578 300.1690 227.8872 255.8355 556910.8652 -28.7533 -28.6328 PRESSURE: 423120 -119.472 45.5959 -140.368 84.5413 -4.65473 -6.28226 -82.5417 92.1548 -90.6412 GPRESSURE: 423120 -77.2412 41.3444 -92.632 112.616 53.1309 -73.062 -45.4954 182.709 -90.3482 PRESSAVG: 423120 22.3173 -99.3141 -203.228 -54.9042 129.917 -17.0138 -171.483 61.2745 -66.6344 GPRESSAVG: 423120 25.6523 -98.4424 -205.046 -58.0576 125.452 -18.9909 -168.428 68.4715 -65.5337 TIMING: 423120 CPU: 1280.12, 0.00293404/step Wall: 1280.12, 0.00293404/step, 0.062658 hours remaining, 208.152344 MB of memory in use. ENERGY: 423120 730.1676 2040.4885 1968.1269 116.5769 -205880.7156 17682.9922 110.6646 0.0000 34423.0051 -148808.6938 300.6247 -183231.6989 -148707.6815 300.4026 -71.5893 -38.1528 557880.1179 28.5333 28.5236 PRESSURE: 423160 -287.906 -88.3309 -61.8761 -106.787 -73.9178 -156.899 30.5604 -33.3859 -176.121 GPRESSURE: 423160 -272.012 -60.8706 -56.979 -149.15 -1.48512 -126.844 -35.8985 6.36315 -163.007 PRESSAVG: 423160 -115.619 -148.684 -89.8292 -136.82 87.8367 -53.8466 -14.148 57.7237 -66.5163 GPRESSAVG: 423160 -111.112 -142.877 -91.7225 -138.361 90.5594 -47.7783 -23.9943 55.1309 -74.0298 TIMING: 423160 CPU: 1280.24, 0.0028741/step Wall: 1280.24, 0.0028741/step, 0.0613461 hours remaining, 208.152344 MB of memory in use. ENERGY: 423160 759.4127 2072.7406 1996.4926 100.0907 -205845.3408 17632.0409 107.0264 0.0000 34315.9294 -148861.6075 299.6895 -183177.5369 -148766.6952 299.3133 -179.3148 -145.5014 558083.8445 -31.4330 -31.5275 PRESSURE: 423200 -190.49 -106.116 -133.456 -102.897 184.833 -77.3404 -29.3834 31.306 -278.636 GPRESSURE: 423200 -148.924 -61.9951 -176.601 -47.3608 245.46 -28.1302 -35.6428 -32.3947 -280.531 PRESSAVG: 423200 -49.8389 38.575 -168.554 27.8906 107.213 -5.41412 -65.4257 95.7108 -34.4307 GPRESSAVG: 423200 -51.7942 43.9542 -171.853 18.4549 107.317 -8.94594 -57.8129 92.4456 -31.888 TIMING: 423200 CPU: 1280.35, 0.00290933/step Wall: 1280.35, 0.00290934/step, 0.0620658 hours remaining, 208.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 423200 741.0305 2040.4431 1986.2886 112.4053 -205913.1391 17718.3582 113.5998 0.0000 34403.5951 -148797.4184 300.4552 -183201.0135 -148700.0643 299.8635 -94.7643 -61.3317 557956.8926 7.6477 7.8782 PRESSURE: 423240 62.6235 -117.463 -43.5479 -83.9421 -6.85968 -160.051 20.4092 -162.279 -190.752 GPRESSURE: 423240 92.5809 -181.881 -28.5701 -79.7772 53.5311 -99.8398 10.2866 -182.626 -183.975 PRESSAVG: 423240 27.1648 -52.9057 -106.854 -43.7775 80.7405 -172.275 -14.3359 -106.992 -184.384 GPRESSAVG: 423240 25.0969 -66.6213 -109.164 -37.8706 85.7149 -167.172 -15.9709 -110.202 -187.009 TIMING: 423240 CPU: 1280.47, 0.00292133/step Wall: 1280.47, 0.00292133/step, 0.0622893 hours remaining, 208.152344 MB of memory in use. ENERGY: 423240 690.7515 1987.2998 1995.4137 113.0550 -205757.8207 17711.1827 114.5579 0.0000 34310.4938 -148835.0663 299.6421 -183145.5601 -148733.1487 298.5678 -44.9961 -12.6210 557069.5384 -25.4928 -25.3989 PRESSURE: 423280 39.906 105.976 71.8662 104.901 -64.5991 -6.25616 95.5467 -111.456 205.405 GPRESSURE: 423280 82.5227 128.626 34.6663 77.8304 -1.74413 64.0229 155.589 -166.918 208.888 PRESSAVG: 423280 160.287 -87.0764 13.2725 -64.4873 -114.026 -81.7251 56.2934 -137.714 -52.2059 GPRESSAVG: 423280 161.166 -81.3241 19.8081 -57.9363 -117.67 -89.368 55.6086 -128.483 -49.3875 TIMING: 423280 CPU: 1280.59, 0.00296894/step Wall: 1280.59, 0.00296894/step, 0.0632714 hours remaining, 208.152344 MB of memory in use. ENERGY: 423280 710.0338 2108.5162 1994.5314 116.3970 -206344.0376 17994.3486 119.4702 0.0000 34340.7819 -148959.9585 299.9066 -183300.7404 -148859.0848 299.0258 60.2373 96.5556 556012.1570 -1.9817 -1.9638 PRESSURE: 423320 50.6797 6.52438 105.297 74.1872 153.854 148.214 107.793 70.3261 -79.6099 GPRESSURE: 423320 121.588 -100.316 7.86646 145.773 174.158 126.053 128.334 78.6184 -58.2376 PRESSAVG: 423320 -48.5269 -32.5229 -17.9459 0.255194 1.15767 44.8665 11.8709 -42.0828 -57.8231 GPRESSAVG: 423320 -43.7463 -35.5738 -25.8881 -8.14 -5.45052 48.5962 16.3411 -40.0981 -54.9945 TIMING: 423320 CPU: 1280.7, 0.00291319/step Wall: 1280.7, 0.00291318/step, 0.0620508 hours remaining, 208.152344 MB of memory in use. ENERGY: 423320 725.9516 2088.3761 2000.5708 119.8868 -206435.7746 18071.7218 129.2027 0.0000 34270.6122 -149029.4527 299.2938 -183300.0648 -148937.6056 299.0911 41.6414 79.1695 555951.6645 -35.0641 -34.7304 PRESSURE: 423360 167.339 69.6376 53.0188 116.281 38.79 333.548 36.3566 251.528 138.582 GPRESSURE: 423360 208.476 45.7232 14.4863 107.166 83.2711 311.719 -2.17995 185.196 154.162 PRESSAVG: 423360 69.7827 -21.6461 45.7794 38.111 51.6105 161.814 40.1821 98.7714 -160.235 GPRESSAVG: 423360 71.2565 -13.86 55.0047 43.6836 53.7018 156.596 34.0843 92.4458 -163.047 TIMING: 423360 CPU: 1280.82, 0.00286987/step Wall: 1280.82, 0.00286987/step, 0.0610964 hours remaining, 208.152344 MB of memory in use. ENERGY: 423360 733.4416 2066.5038 1967.4258 110.4826 -206423.9749 18078.6111 108.4587 0.0000 34248.7727 -149110.2785 299.1030 -183359.0511 -149013.3378 298.8811 114.9037 148.6363 556456.9644 -12.9474 -12.6962 PRESSURE: 423400 -114.093 -88.671 -85.234 -80.7651 137.002 392.682 -127.676 295.159 -166.374 GPRESSURE: 423400 -47.3943 -106.119 -45.5274 -162.976 204.898 456.848 -125.544 201.044 -185.236 PRESSAVG: 423400 26.0123 -122.465 28.8425 -89.1719 39.2116 205.687 4.14216 106.494 -24.9874 GPRESSAVG: 423400 21.6609 -116.155 31.4172 -100.027 40.5396 208.672 9.09985 108.213 -21.9104 TIMING: 423400 CPU: 1280.93, 0.00290433/step Wall: 1280.93, 0.00290433/step, 0.0617977 hours remaining, 208.152344 MB of memory in use. ENERGY: 423400 738.8520 2031.3559 2011.1268 119.3395 -206000.0115 17865.1382 110.2031 0.0000 34040.7850 -149083.2110 297.2866 -183123.9960 -148992.0817 298.5313 -47.8215 -9.2441 557313.4775 13.4122 13.4300 PRESSURE: 423440 -143.649 44.4151 -115.827 -4.3086 -151.62 110.739 -97.2013 29.8765 -64.5722 GPRESSURE: 423440 -102.247 135.367 -158.448 -58.4883 -113.845 25.8738 -89.0463 1.45808 -50.306 PRESSAVG: 423440 -176.181 -71.1553 -32.0086 -104.044 222.326 257.474 -58.1407 158.952 -32.9368 GPRESSAVG: 423440 -182.676 -83.4459 -41.2548 -89.5871 221.894 255.145 -59.7079 148.81 -27.8239 TIMING: 423440 CPU: 1281.05, 0.00292841/step Wall: 1281.05, 0.0029284/step, 0.0622774 hours remaining, 208.152344 MB of memory in use. ENERGY: 423440 745.8475 2112.6274 1990.6502 98.3845 -206078.9902 17731.0015 119.0281 0.0000 34180.0231 -149101.4279 298.5026 -183281.4510 -148998.2569 298.8136 -119.9469 -88.7995 557940.4833 4.4025 3.7981 PRESSURE: 423480 -50.5466 -13.2665 19.5891 -70.8055 -93.4623 141.285 89.5421 19.0879 -274.29 GPRESSURE: 423480 -64.811 -30.3862 -49.2804 -64.3424 -9.30102 118.355 116.03 -46.9781 -246.967 PRESSAVG: 423480 -101.475 30.5709 -96.8477 -17.5204 -67.9978 155.408 -43.9505 67.647 79.9283 GPRESSAVG: 423480 -98.5998 29.2407 -89.9891 -21.1243 -65.2212 159.62 -46.0886 79.7823 75.0775 TIMING: 423480 CPU: 1281.17, 0.00290887/step Wall: 1281.17, 0.00290886/step, 0.0618295 hours remaining, 208.152344 MB of memory in use. ENERGY: 423480 723.6767 2089.4166 1988.3432 104.1580 -205813.0650 17523.6119 121.3027 0.0000 34140.2201 -149122.3358 298.1550 -183262.5559 -149024.8327 299.1158 -139.4329 -107.0264 557799.9815 -29.8483 -29.5812 PRESSURE: 423520 -75.6836 -55.4217 -57.6032 -111.684 -126.758 44.5553 -69.8564 -83.8467 536.187 GPRESSURE: 423520 -63.2141 26.102 -148.367 -70.2424 -91.496 115.361 -6.8589 -164.751 594.569 PRESSAVG: 423520 -136.258 175.318 4.33169 112.156 -23.3678 0.517389 35.5532 -117.156 171.065 GPRESSAVG: 423520 -138.932 176.393 -7.29277 114.295 -25.2007 -0.7149 43.1494 -119.088 178.794 TIMING: 423520 CPU: 1281.28, 0.00288313/step Wall: 1281.28, 0.00288313/step, 0.0612505 hours remaining, 208.152344 MB of memory in use. ENERGY: 423520 714.8555 2037.3521 1994.4674 132.3441 -206320.6541 17900.8714 129.1264 0.0000 34267.4699 -149144.1673 299.2663 -183411.6373 -149051.7025 298.3451 111.2487 146.6196 556034.6944 3.8130 4.8873 PRESSURE: 423560 -131.686 193.869 62.0439 115.25 -126.852 -51.3496 29.5979 -134.543 220.806 GPRESSURE: 423560 -93.2373 210.283 6.49472 102.496 -90.2337 -19.0271 69.392 -195.077 258.846 PRESSAVG: 423560 -159.053 103.15 -8.59284 30.8318 -21.1826 51.3979 -46.9983 -57.7432 216.183 GPRESSAVG: 423560 -155.214 111.29 15.1209 28.381 -24.5743 51.7937 -52.5671 -60.9982 216.188 TIMING: 423560 CPU: 1281.4, 0.00289228/step Wall: 1281.4, 0.00289228/step, 0.0614128 hours remaining, 208.152344 MB of memory in use. ENERGY: 423560 699.1477 2079.4426 1981.7813 121.2234 -205746.4400 17494.4840 119.7958 0.0000 34120.5151 -149130.0501 297.9829 -183250.5652 -149027.7340 298.6357 -12.5774 25.1248 556168.4489 11.9825 12.1332 PRESSURE: 423600 -6.58903 231.78 83.9192 143.049 -32.3223 92.7884 52.0465 52.0293 25.5409 GPRESSURE: 423600 -38.2673 313.196 71.4501 110.271 71.7894 54.5947 89.6874 20.883 55.803 PRESSAVG: 423600 -21.0901 131.276 85.6734 45.3414 6.35658 64.9452 67.7218 13.3735 77.7387 GPRESSAVG: 423600 -21.1055 127.374 67.8967 42.0598 5.59214 69.5023 74.2098 10.5044 77.2557 TIMING: 423600 CPU: 1281.51, 0.00288979/step Wall: 1281.51, 0.00288979/step, 0.0613277 hours remaining, 208.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 423600 735.1725 2092.6761 1978.6548 136.5915 -206277.6988 17887.9057 119.8344 0.0000 34191.8956 -149134.9681 298.6063 -183326.8637 -149043.3862 297.9496 -4.4568 29.7751 556122.9212 21.0017 20.5808 PRESSURE: 423640 36.4006 122.097 100.716 82.2086 105.487 -50.7061 40.9986 -85.8632 100.251 GPRESSURE: 423640 4.34059 106.327 159.246 119.028 124.905 -41.2115 7.0047 -79.8057 194.218 PRESSAVG: 423640 116.44 186.736 1.09234 114.57 -49.9011 -79.4732 -49.1384 -127.962 -9.23646 GPRESSAVG: 423640 112.416 182.722 1.70845 117.856 -44.5298 -78.9728 -53.787 -121.055 -11.6105 TIMING: 423640 CPU: 1281.63, 0.00289769/step Wall: 1281.63, 0.00289769/step, 0.0614632 hours remaining, 208.152344 MB of memory in use. ENERGY: 423640 723.8858 2118.8037 1973.1845 119.5663 -206363.1888 17902.1442 133.1142 0.0000 34275.4698 -149117.0204 299.3362 -183392.4901 -149025.5344 299.2489 80.7131 107.8212 555390.2048 19.1007 18.7585 PRESSURE: 423680 239.802 -22.4773 -66.0366 30.2011 -156.222 -253.304 -95.5301 -193.052 -165.054 GPRESSURE: 423680 232.553 -83.4758 -83.1763 4.83932 -65.0942 -235.115 -118.65 -222.113 -167.088 PRESSAVG: 423680 -60.3271 -11.3625 -27.612 -3.98847 95.6591 -18.4452 -65.4189 -23.0474 -16.3909 GPRESSAVG: 423680 -55.354 -5.0371 -20.0228 -4.08541 97.8362 -19.3414 -74.709 -25.008 -23.0855 TIMING: 423680 CPU: 1281.75, 0.00285748/step Wall: 1281.75, 0.00285748/step, 0.0605785 hours remaining, 208.152344 MB of memory in use. ENERGY: 423680 767.9665 2123.4738 1996.5745 112.5583 -206567.4001 17910.0745 122.4855 0.0000 34392.7677 -149141.4994 300.3606 -183534.2670 -149042.7361 299.5301 -27.1581 0.1234 556237.7004 6.3137 6.4656 PRESSURE: 423720 -74.576 -81.2822 -30.3208 51.3363 188.88 -189.403 -10.3722 -25.2953 27.4554 GPRESSURE: 423720 4.97207 -41.1177 -10.9195 -45.566 195.575 -217.836 7.08274 -69.9809 37.6895 PRESSAVG: 423720 136.809 -35.802 -51.7948 62.6618 77.7818 -161.043 -62.6007 -48.9078 -157.757 GPRESSAVG: 423720 136.097 -45.0184 -58.6117 63.599 67.4242 -162.159 -54.1541 -47.9594 -147.076 TIMING: 423720 CPU: 1281.86, 0.0028752/step Wall: 1281.86, 0.0028752/step, 0.0609222 hours remaining, 208.152344 MB of memory in use. ENERGY: 423720 765.4952 2042.9312 1983.2441 120.2452 -206343.8731 17958.7535 114.2063 0.0000 34158.7402 -149200.2575 298.3168 -183358.9977 -149105.4176 298.5858 47.2532 79.4123 556443.7537 18.9444 18.8151 PRESSURE: 423760 240.568 -202.525 -138.345 -93.0455 58.7085 -152.822 -30.583 26.5586 -246.966 GPRESSURE: 423760 321.032 -237.73 -91.8214 -14.4723 56.5952 -56.6765 -7.31681 -10.9293 -219.525 PRESSAVG: 423760 158.769 -147.694 -44.2598 -22.5587 127.641 -183.027 22.6627 -0.0114476 -161.865 GPRESSAVG: 423760 160.125 -143.433 -39.6149 -23.0614 132.102 -190.516 20.4239 4.59747 -167.132 TIMING: 423760 CPU: 1281.98, 0.0029232/step Wall: 1281.98, 0.0029232/step, 0.0619069 hours remaining, 208.152344 MB of memory in use. ENERGY: 423760 754.5446 2095.9147 2001.0286 109.9264 -206260.4219 17838.5785 112.3467 0.0000 34192.6712 -149155.4113 298.6131 -183348.0825 -149056.6765 298.4200 17.4369 52.7005 556644.3710 41.5150 41.6982 PRESSURE: 423800 313.976 48.6337 -168.332 83.5194 187.418 45.7316 -79.4486 98.7167 349.537 GPRESSURE: 423800 331.095 62.2884 -152.436 88.9005 206.958 105.264 0.504392 63.8099 413.135 PRESSAVG: 423800 -27.255 -57.7043 -96.7589 17.6477 78.3014 -108.356 10.9369 14.1878 -58.0286 GPRESSAVG: 423800 -27.3459 -61.7811 -94.219 19.6432 79.0267 -102.641 17.969 9.56441 -57.3746 TIMING: 423800 CPU: 1282.09, 0.00293513/step Wall: 1282.09, 0.00293514/step, 0.062127 hours remaining, 208.152344 MB of memory in use. ENERGY: 423800 706.0390 2063.0473 1990.0036 116.2422 -206626.5514 18240.1689 113.1698 0.0000 34231.7782 -149166.1024 298.9546 -183397.8806 -149071.4882 299.0352 283.6438 317.0627 555625.7755 -2.3274 -1.8980 PRESSURE: 423840 4.20435 -143.51 -171.368 -110.247 43.3256 -77.5425 -85.916 -121.637 -25.4738 GPRESSURE: 423840 84.0134 -157.237 -90.818 -98.0729 -1.77649 -124.733 -27.1359 -52.0543 39.3738 PRESSAVG: 423840 159.533 -30.8991 -63.0253 1.66477 -108.386 38.8217 21.514 32.4519 -38.5879 GPRESSAVG: 423840 159.737 -25.4072 -67.8141 -6.41741 -110.126 35.3603 25.7585 36.9592 -37.4718 TIMING: 423840 CPU: 1282.21, 0.00288693/step Wall: 1282.21, 0.00288693/step, 0.0610746 hours remaining, 208.152344 MB of memory in use. ENERGY: 423840 721.1919 2044.2257 1986.8419 123.3670 -206351.0755 17903.3923 105.4696 0.0000 34241.5642 -149225.0230 299.0401 -183466.5872 -149127.1461 298.0830 7.3520 40.5369 556678.8138 4.1865 4.0463 PRESSURE: 423880 -30.9535 51.6137 80.5607 41.6171 114.28 200.676 147.006 85.1366 36.3884 GPRESSURE: 423880 54.7828 49.1806 -0.0723864 -12.9967 160.821 178.761 167.608 91.9592 2.32025 PRESSAVG: 423880 19.888 38.8183 -1.17349 52.9757 58.9496 25.4553 73.7935 -59.7566 -19.6851 GPRESSAVG: 423880 20.0044 40.8993 -0.00380211 47.8803 61.3138 17.539 73.262 -60.1683 -20.1975 TIMING: 423880 CPU: 1282.33, 0.00291264/step Wall: 1282.33, 0.00291264/step, 0.0615862 hours remaining, 208.152344 MB of memory in use. ENERGY: 423880 740.3624 2059.8285 1979.6878 115.4411 -206389.5016 17834.9674 113.0965 0.0000 34335.0479 -149211.0699 299.8565 -183546.1179 -149108.7792 298.9355 39.9048 72.6415 556549.1769 19.7175 20.3736 PRESSURE: 423920 -148.973 -4.69507 20.7437 -30.6824 -80.7443 18.7281 154.441 -107.294 -210.377 GPRESSURE: 423920 -169.699 -41.0752 88.8636 12.6255 -7.46493 145.582 208.097 -147.4 -173.461 PRESSAVG: 423920 -13.0976 22.5115 -47.1529 -3.81518 56.0865 90.4884 65.6959 -34.2065 -36.7198 GPRESSAVG: 423920 -12.5524 25.0737 -40.2105 3.84237 58.6796 105.497 59.6954 -39.2097 -39.3045 TIMING: 423920 CPU: 1282.44, 0.00291198/step Wall: 1282.44, 0.00291198/step, 0.0615399 hours remaining, 208.152344 MB of memory in use. ENERGY: 423920 753.7289 2089.6691 1996.1057 117.5546 -206117.7648 17733.8896 114.8650 0.0000 34119.8349 -149192.1168 297.9770 -183311.9517 -149095.1065 299.8972 -146.6980 -116.8750 556858.6963 2.0897 2.2743 PRESSURE: 423960 -74.4246 114.26 -214.87 86.2002 28.8682 209.533 -167.211 70.8048 -110.083 GPRESSURE: 423960 -47.2464 98.0447 -229.527 155.937 94.6023 257.349 -105.027 59.5453 -92.3318 PRESSAVG: 423960 -140.92 119.088 -140.942 84.1047 29.3494 77.1081 -54.2307 -44.0946 -30.4196 GPRESSAVG: 423960 -137.89 113.446 -156.01 94.0624 30.0663 65.2713 -51.1138 -43.833 -32.6178 TIMING: 423960 CPU: 1282.56, 0.0028861/step Wall: 1282.56, 0.0028861/step, 0.0609609 hours remaining, 208.152344 MB of memory in use. ENERGY: 423960 733.1245 2022.0834 1961.0596 120.8677 -205946.5984 17582.4906 115.6948 0.0000 34159.3706 -149251.9072 298.3223 -183411.2778 -149155.7825 298.4078 -51.8799 -14.9920 557308.9011 -47.3300 -46.8139 PRESSURE: 424000 -81.6082 -107.529 -42.0542 -118.815 -19.7832 -11.3798 -17.8832 -77.7518 251.589 GPRESSURE: 424000 -22.8344 -150.987 -14.387 -168.743 -54.4144 -46.9254 -32.0727 -43.3515 317.624 PRESSAVG: 424000 14.5987 -20.4154 -92.2946 -28.617 -64.4663 124.264 -67.0605 6.07553 -41.3231 GPRESSAVG: 424000 13.7775 -25.9205 -81.5984 -36.9887 -70.2125 127.911 -71.0997 10.5722 -34.3909 TIMING: 424000 CPU: 1282.67, 0.0029099/step Wall: 1282.67, 0.0029099/step, 0.0614312 hours remaining, 208.152344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 424000 728.8900 2096.0434 1987.8753 124.7893 -206442.1946 17945.1584 117.1361 0.0000 34127.9174 -149314.3848 298.0476 -183442.3021 -149220.7298 298.1074 50.0657 80.1249 556232.4194 -30.3969 -30.2753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 424000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 424000 WRITING COORDINATES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 424000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 424040 -147.076 11.3311 -14.7305 -20.0915 -166.11 -99.8353 -59.1353 -15.6557 -79.2484 GPRESSURE: 424040 -142.147 -23.5759 21.3821 -20.1213 -91.9755 -106.921 -113.14 19.8232 -47.8291 PRESSAVG: 424040 -74.5516 -17.3125 -30.3903 -34.9726 -138.472 -124.822 -27.1155 -100.644 82.8554 GPRESSAVG: 424040 -76.9275 -8.56589 -33.1208 -40.6876 -135.818 -124.378 -23.0318 -100.582 82.6667 TIMING: 424040 CPU: 1282.97, 0.00745405/step Wall: 1282.97, 0.00745405/step, 0.15728 hours remaining, 208.218750 MB of memory in use. ENERGY: 424040 752.9076 2071.7005 1969.5239 126.3658 -206101.9263 17642.5419 108.5808 0.0000 34030.0640 -149400.2418 297.1930 -183430.3058 -149294.1207 298.4289 -130.8114 -93.9838 556149.7058 -43.3894 -43.3597 PRESSURE: 424080 68.629 -27.2479 -45.5064 -53.9549 49.3263 -38.6384 -40.3093 83.6369 -138.476 GPRESSURE: 424080 102.64 -16.9618 -14.8302 -66.2024 110.028 -163.66 -41.6521 151.326 -136.542 PRESSAVG: 424080 90.4833 -43.3139 -40.7022 -71.182 13.2058 -110.852 -70.4588 0.384949 -93.497 GPRESSAVG: 424080 88.4437 -47.8077 -44.5978 -65.6467 20.6568 -112.555 -67.7881 -1.46086 -98.1499 TIMING: 424080 CPU: 1283.09, 0.00289929/step Wall: 1283.09, 0.00289929/step, 0.0611428 hours remaining, 208.218750 MB of memory in use. ENERGY: 424080 725.4993 2042.6634 1981.4518 111.8588 -206137.0168 17604.6854 118.8628 0.0000 34166.9155 -149385.0798 298.3882 -183551.9953 -149288.0941 297.8599 -6.8402 25.3753 555045.9629 3.3974 3.6502 PRESSURE: 424120 369.126 -134.62 -88.253 -117.274 112.016 -146.257 -9.16539 -6.82555 -269.054 GPRESSURE: 424120 432.503 -95.317 -38.9898 -45.1969 68.845 -149.732 -34.6793 42.6015 -187.849 PRESSAVG: 424120 125.115 -1.54104 -52.4885 -7.43381 131.022 -25.3345 -14.9146 89.0153 -151.971 GPRESSAVG: 424120 128.896 -3.65159 -51.1042 -0.365582 119.89 -17.298 -24.6091 87.2898 -144.247 TIMING: 424120 CPU: 1283.2, 0.00288772/step Wall: 1283.2, 0.00288772/step, 0.0608668 hours remaining, 208.218750 MB of memory in use. ENERGY: 424120 755.0666 2109.1112 1978.6889 109.1224 -206651.3145 17980.1396 114.7514 0.0000 34194.5724 -149409.8620 298.6297 -183604.4344 -149316.0661 299.3047 70.6961 104.4996 554681.0597 34.7220 34.8462 PRESSURE: 424160 -103.195 35.5816 10.1754 50.7835 -258.55 -103.235 93.1186 24.2631 -318.042 GPRESSURE: 424160 -83.467 72.7145 52.2323 11.9094 -200.636 -185.751 132.357 143.39 -297.142 PRESSAVG: 424160 170.071 47.4328 32.5708 69.6474 3.75801 -69.7724 122.016 97.4453 -128.278 GPRESSAVG: 424160 174.82 50.4717 41.736 61.8535 6.28334 -75.9529 120.037 96.1686 -136.585 TIMING: 424160 CPU: 1283.32, 0.00288404/step Wall: 1283.32, 0.00288404/step, 0.0607572 hours remaining, 208.218750 MB of memory in use. ENERGY: 424160 735.0712 2077.6478 2003.7088 116.4179 -206225.4433 17585.3584 114.5300 0.0000 34206.5694 -149386.1398 298.7345 -183592.7092 -149276.5179 298.7308 -226.5954 -193.7481 556287.6487 15.1836 14.8394 PRESSURE: 424200 -181.098 56.4518 -22.5217 52.4726 -183.098 19.2717 39.592 -17.9135 -194.842 GPRESSURE: 424200 -163.297 82.6785 -53.0982 14.3392 -141.308 -34.5546 27.6926 27.4877 -148.746 PRESSAVG: 424200 73.7493 11.0813 12.4024 16.8522 93.4452 -8.65268 90.9697 14.2539 -77.6888 GPRESSAVG: 424200 63.6298 5.49138 2.97407 16.5466 98.8395 -11.5948 92.5335 12.4821 -71.6595 TIMING: 424200 CPU: 1283.44, 0.00292452/step Wall: 1283.44, 0.00292452/step, 0.0615775 hours remaining, 208.218750 MB of memory in use. ENERGY: 424200 757.7965 2039.4073 1979.0241 106.6887 -205838.4417 17409.2089 117.3495 0.0000 34081.6859 -149347.2808 297.6438 -183428.9667 -149241.8589 298.5467 -186.3458 -151.1174 555998.8893 29.8352 30.2699 PRESSURE: 424240 -121.481 29.29 92.1995 7.40904 172.009 69.6452 198.152 -32.3176 -52.0031 GPRESSURE: 424240 -84.346 -20.0568 79.9553 -21.5593 175.729 91.9951 203.048 -26.4864 0.832245 PRESSAVG: 424240 79.4687 -117.261 -17.1457 -125.656 0.190755 32.4213 69.9251 -39.8019 -16.2687 GPRESSAVG: 424240 87.9949 -110.768 -22.9853 -126.06 -8.22188 31.5293 73.8255 -39.8594 -16.8516 TIMING: 424240 CPU: 1283.55, 0.00288409/step Wall: 1283.55, 0.00288409/step, 0.0606941 hours remaining, 208.218750 MB of memory in use. ENERGY: 424240 744.2154 2019.9470 1978.5700 112.8189 -206385.7595 17861.6165 109.1368 0.0000 34183.9315 -149375.5235 298.5368 -183559.4550 -149283.0428 298.4911 -0.4917 30.7384 555865.9848 21.1302 20.9738 PRESSURE: 424280 -123.913 89.1204 -196.59 49.2615 -310.415 -21.0914 -93.7527 -85.0085 -237.641 GPRESSURE: 424280 -116.27 88.4015 -139.23 144.378 -210.084 76.4497 -170.76 -81.5513 -250.429 PRESSAVG: 424280 -7.8754 88.8306 -158.894 48.5243 74.7635 16.0794 -47.2749 -74.4108 -198.862 GPRESSAVG: 424280 -8.87813 91.7483 -143.507 40.9841 80.9264 24.4256 -55.6634 -69.134 -203.504 TIMING: 424280 CPU: 1283.67, 0.00290435/step Wall: 1283.67, 0.00290435/step, 0.0610881 hours remaining, 208.218750 MB of memory in use. ENERGY: 424280 750.3285 2114.3631 1994.8655 107.8553 -206171.4073 17513.4733 107.8982 0.0000 34188.7813 -149393.8421 298.5791 -183582.6234 -149299.7267 298.3359 -223.9899 -192.2610 556303.5197 -43.9912 -43.8187 LDB: ============= START OF LOAD BALANCING ============== 1287.08 LDB: ============== END OF LOAD BALANCING =============== 1287.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1287.08 PRESSURE: 424320 -166.899 19.037 97.9257 -90.9462 -92.2736 -22.4632 154.101 54.7036 -431.382 GPRESSURE: 424320 -93.0042 21.5074 -32.6172 -78.8368 -68.5798 51.4829 152.688 138.909 -426.843 PRESSAVG: 424320 130.962 12.6449 -88.465 -55.9724 -40.0974 63.2812 -13.989 75.281 -133.975 GPRESSAVG: 424320 132.386 16.0265 -96.786 -50.2054 -36.4604 65.7909 -10.696 70.5049 -138.263 TIMING: 424320 CPU: 1283.79, 0.00293691/step Wall: 1283.79, 0.00293691/step, 0.0617404 hours remaining, 210.558594 MB of memory in use. ENERGY: 424320 772.2435 2096.7565 1983.7092 115.1343 -206269.0753 17802.9570 113.2036 0.0000 34154.2719 -149230.7993 298.2778 -183385.0712 -149128.4516 298.7620 -230.1851 -196.1424 556585.1111 -14.3700 -14.1125 PRESSURE: 424360 199.345 103.75 85.8074 -20.9247 -106.068 -144.245 49.7872 45.1218 85.2471 GPRESSURE: 424360 225.657 15.1701 -10.7603 -33.4356 -46.6477 -128.081 53.1909 25.9966 102.689 PRESSAVG: 424360 14.6348 39.8125 40.1636 -91.6524 52.5501 -63.2969 47.2731 75.2631 -47.0451 GPRESSAVG: 424360 9.62305 37.7745 42.4951 -96.5709 42.4901 -71.4829 48.1025 72.9605 -31.7219 TIMING: 424360 CPU: 1283.9, 0.00291276/step Wall: 1283.9, 0.00291276/step, 0.0612003 hours remaining, 210.558594 MB of memory in use. ENERGY: 424360 741.9767 2043.9463 1970.4956 116.7074 -206202.0227 17920.7912 117.7141 0.0000 34096.9353 -149193.4561 297.7770 -183290.3914 -149093.7305 298.2013 59.5080 93.8994 556268.9530 6.7132 6.7971 LDB: ============= START OF LOAD BALANCING ============== 1287.37 LDB: Largest compute 4820 load 0.028512 is 24.2% of average load 0.117900 LDB: Average compute 0.001721 is 1.5% of average load 0.117900 LDB: TIME 1287.37 LOAD: AVG 0.1179 MAX 0.162053 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 210.559 MB LDB: TIME 1287.37 LOAD: AVG 0.1179 MAX 0.162053 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 1287.37 LOAD: AVG 0.1179 MAX 0.162053 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1287.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1287.38 PRESSURE: 424400 124.265 20.0282 18.2132 -49.8727 -0.731056 63.6931 -65.1102 187.496 128.245 GPRESSURE: 424400 154.074 59.0941 24.7042 -44.7461 58.1988 -0.577068 -26.715 84.758 115.776 PRESSAVG: 424400 109.529 -12.17 70.2805 -119.004 37.4998 -110.014 17.1229 49.9242 62.9445 GPRESSAVG: 424400 113.5 -17.3301 69.5905 -106.078 42.9457 -108.388 21.3956 50.421 52.6035 TIMING: 424400 CPU: 1284.03, 0.00312857/step Wall: 1284.03, 0.00312857/step, 0.0656999 hours remaining, 208.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 424400 721.7540 2085.0545 1988.8167 118.1994 -206346.5904 17866.4588 105.3771 0.0000 34343.5793 -149117.3507 299.9310 -183460.9300 -149016.1513 298.7140 83.9263 109.3499 555600.8615 69.9911 69.6831 PRESSURE: 424440 13.5687 171.37 252.609 241.459 168.225 25.9822 113.011 90.4097 319.282 GPRESSURE: 424440 59.9494 174.199 243.028 167.741 203.234 5.99836 216.994 76.2819 329.434 PRESSAVG: 424440 67.7855 36.3581 167.392 41.3119 -86.3899 -97.4509 47.0291 1.38083 -105.436 GPRESSAVG: 424440 66.62 31.0182 162.62 30.4665 -83.3467 -96.2589 53.5469 6.16331 -106.562 TIMING: 424440 CPU: 1284.14, 0.00292093/step Wall: 1284.14, 0.00292093/step, 0.0613072 hours remaining, 208.558594 MB of memory in use. ENERGY: 424440 704.9059 2029.9636 2000.6990 121.9947 -206495.5587 17975.1146 109.1038 0.0000 34295.5059 -149258.2711 299.5112 -183553.7770 -149162.8638 298.4325 167.0254 197.5392 555366.1083 -41.3469 -41.0964 PRESSURE: 424480 94.2844 -55.59 -34.4309 111.412 -9.98337 -80.6378 -148.897 -89.0024 58.1137 GPRESSURE: 424480 138.954 -0.855072 -1.27391 56.3242 11.391 -41.8858 -127.841 -59.3657 101.788 PRESSAVG: 424480 -110.362 -57.3283 215.644 69.9798 20.2058 4.85821 77.0297 32.0751 72.526 GPRESSAVG: 424480 -111.178 -61.168 226.38 78.0906 23.2142 15.6073 62.9866 23.344 70.2401 TIMING: 424480 CPU: 1284.26, 0.00290977/step Wall: 1284.26, 0.00290977/step, 0.0610405 hours remaining, 208.558594 MB of memory in use. ENERGY: 424480 754.6576 2099.8841 1949.0057 119.4578 -206434.2511 18024.2834 120.2938 0.0000 33974.1404 -149392.5283 296.7046 -183366.6688 -149301.1556 298.4290 47.4716 84.0443 556735.9789 -5.8769 -5.9080 PRESSURE: 424520 59.7971 -140.072 -25.3725 39.3475 261.314 326.314 -146.871 340.148 68.8786 GPRESSURE: 424520 130.318 -153.907 56.2401 18.4685 269.674 280.437 -255.518 373.039 81.6017 PRESSAVG: 424520 -102.777 -98.5864 -21.9125 71.5321 105.522 113.589 -131.805 109.946 -19.2575 GPRESSAVG: 424520 -105.573 -86.6279 -29.9546 59.6257 100.707 105.004 -124.262 115.579 -13.3169 TIMING: 424520 CPU: 1284.38, 0.00289962/step Wall: 1284.38, 0.00289962/step, 0.0607954 hours remaining, 208.558594 MB of memory in use. ENERGY: 424520 713.6711 2059.2702 1960.1362 109.4837 -206398.0926 18013.4834 102.3921 0.0000 34113.7368 -149325.9191 297.9237 -183439.6559 -149236.0609 298.3013 129.9967 160.5310 557140.9931 -5.5043 -6.0611 PRESSURE: 424560 -23.9701 -179.667 52.8495 -63.9722 65.3147 23.6232 -69.905 163.912 152.246 GPRESSURE: 424560 13.7808 -152.403 19.9095 11.4646 133.755 29.1295 -83.1422 247.047 150.231 PRESSAVG: 424560 10.1324 -217.316 -17.8902 -55.4548 -47.2296 11.8546 -148.143 78.6591 63.816 GPRESSAVG: 424560 13.2737 -215.056 -24.7872 -52.2061 -44.4951 6.92099 -145.953 86.5543 58.4606 TIMING: 424560 CPU: 1284.49, 0.00291501/step Wall: 1284.49, 0.00291502/step, 0.0610858 hours remaining, 208.558594 MB of memory in use. ENERGY: 424560 731.2666 2059.0523 1990.6148 109.3424 -206584.9797 17988.0287 95.7226 0.0000 34221.1475 -149389.8050 298.8618 -183610.9525 -149290.7569 298.3053 64.5300 99.2554 556870.7261 8.9063 9.0797 PRESSURE: 424600 -248.016 -180.306 134.912 -136.268 -174.095 -45.6383 15.9878 74.7085 -430 GPRESSURE: 424600 -177.619 -215.141 125.423 -132.286 -183.012 -118.211 5.40759 111.817 -384.828 PRESSAVG: 424600 -6.80289 -161.375 26.4324 -77.9715 82.2003 -51.03 -103.867 102.465 -59.388 GPRESSAVG: 424600 -6.81004 -165.356 31.0873 -70.2445 72.011 -48.5133 -106.52 90.6804 -49.3197 TIMING: 424600 CPU: 1284.61, 0.00291086/step Wall: 1284.61, 0.00291086/step, 0.0609663 hours remaining, 208.558594 MB of memory in use. ENERGY: 424600 708.6902 2131.2878 1968.2654 112.8283 -206180.0701 17691.5142 109.8880 0.0000 34114.0733 -149343.5229 297.9267 -183457.5962 -149245.7339 297.4608 -284.0371 -248.4861 558256.7453 5.3365 5.2937 PRESSURE: 424640 -93.0012 -10.8934 93.9134 -59.2599 -47.5838 -58.4073 23.6605 -23.9113 -190.705 GPRESSURE: 424640 -56.4191 7.41956 119.058 -81.0434 -11.9352 -83.7919 -19.6088 -91.4522 -162.919 PRESSAVG: 424640 118.336 -91.5697 29.5732 -95.209 84.0055 -136.085 -54.2367 -50.8382 -100.25 GPRESSAVG: 424640 110.226 -86.9376 25.6016 -106.788 91.6235 -143.935 -55.3117 -40.7981 -99.9261 TIMING: 424640 CPU: 1284.73, 0.00290376/step Wall: 1284.73, 0.00290376/step, 0.0607853 hours remaining, 208.558594 MB of memory in use. ENERGY: 424640 739.9099 2066.3293 1965.4876 91.5480 -206430.6451 18086.6813 117.1951 0.0000 34064.0035 -149299.4905 297.4894 -183363.4940 -149204.9821 297.5591 -110.4299 -77.0912 558062.4856 34.0305 33.9745 PRESSURE: 424680 71.9083 176.848 -44.761 56.2274 -200.319 -375.536 -7.03472 -381.4 -300.359 GPRESSURE: 424680 148.125 191.434 -45.3343 113.983 -181.644 -313.882 50.475 -378.939 -295.676 PRESSAVG: 424680 122.491 95.3844 59.8388 -1.34852 59.3375 -142.376 45.5021 -132.108 -265.78 GPRESSAVG: 424680 131.622 90.409 61.2604 11.5777 59.3545 -140.807 42.6485 -131.159 -274.103 TIMING: 424680 CPU: 1284.84, 0.00289745/step Wall: 1284.84, 0.00289745/step, 0.0606211 hours remaining, 208.558594 MB of memory in use. ENERGY: 424680 747.6633 2023.6958 1980.6658 113.2600 -206311.2539 17865.7880 116.4762 0.0000 34141.0454 -149322.6593 298.1622 -183463.7047 -149224.6743 297.7620 -142.9232 -109.7320 558521.8392 -27.9836 -27.7089 PRESSURE: 424720 -141.187 21.5055 -43.9906 -24.5799 -138.098 -76.3381 81.1303 -175.662 41.9434 GPRESSURE: 424720 -156.798 117.512 -28.3224 -70.3147 -91.7279 -65.7773 43.4264 -102.834 117.687 PRESSAVG: 424720 13.5663 74.7414 -37.2306 -20.4814 -66.4673 -66.9971 52.0875 -105.792 81.1499 GPRESSAVG: 424720 7.61224 79.5382 -26.0821 -26.3559 -66.9727 -64.7758 47.5985 -107.392 87.5499 TIMING: 424720 CPU: 1284.96, 0.00289865/step Wall: 1284.96, 0.00289865/step, 0.0606139 hours remaining, 208.558594 MB of memory in use. ENERGY: 424720 738.5058 2062.2145 1985.9965 120.8325 -206254.3643 17757.8801 112.9254 0.0000 34114.3395 -149361.6701 297.9290 -183476.0096 -149261.5754 298.4366 -79.1138 -43.6128 557758.4890 9.4163 9.3965 PRESSURE: 424760 -9.61449 160.623 -127.341 160.755 -3.7425 215.923 -22.6322 29.2969 -50.9751 GPRESSURE: 424760 48.0202 198.566 -107.138 170.874 6.24093 268.851 -82.5563 14.3299 -15.4763 PRESSAVG: 424760 -95.0856 103.802 -96.1214 87.2797 89.1891 50.4891 28.5055 -119.508 70.9527 GPRESSAVG: 424760 -93.6416 99.1184 -108.517 83.4802 90.4318 51.9865 33.832 -124.645 68.9719 TIMING: 424760 CPU: 1285.07, 0.00292932/step Wall: 1285.07, 0.00292932/step, 0.0612227 hours remaining, 208.558594 MB of memory in use. ENERGY: 424760 754.6962 2060.3911 2015.1862 114.4294 -206144.5511 17820.4042 115.6496 0.0000 33936.3250 -149327.4694 296.3744 -183263.7943 -149233.0797 297.8785 -21.4440 12.9283 558135.6283 21.6854 21.9207 PRESSURE: 424800 -87.8125 -107.574 142.656 -54.5396 -148.475 61.5599 122.909 7.15157 -452.45 GPRESSURE: 424800 -98.5972 -196.425 76.0425 -13.8539 -133.706 128.811 61.7594 -43.0286 -353.552 PRESSAVG: 424800 50.6124 -52.8024 -96.5024 -25.8916 -85.1428 117.803 -51.7548 -3.39706 33.7741 GPRESSAVG: 424800 57.9996 -50.7657 -89.0271 -19.8974 -86.2139 118.531 -53.6027 -8.99861 27.4466 TIMING: 424800 CPU: 1285.19, 0.00289562/step Wall: 1285.19, 0.00289562/step, 0.0604864 hours remaining, 208.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 424800 777.4524 2038.5361 1970.1304 116.1625 -205848.0380 17455.6103 114.9873 0.0000 34063.3603 -149311.7987 297.4838 -183375.1590 -149219.8750 297.5471 -229.5793 -195.2850 557999.6654 -0.2521 -0.2559 PRESSURE: 424840 -179.488 -46.8042 -80.5446 -4.40685 276.371 36.8176 -83.402 17.2569 -174.389 GPRESSURE: 424840 -158.219 -64.6345 -68.4165 66.9527 292.478 51.7591 -83.6728 35.4584 -114.463 PRESSAVG: 424840 -92.9813 -76.257 36.0575 -17.2306 156.639 -24.48 18.9168 -41.7826 -95.2306 GPRESSAVG: 424840 -96.3931 -75.6477 37.5202 -15.3003 153.871 -20.8882 20.0259 -37.4186 -90.6687 TIMING: 424840 CPU: 1285.31, 0.0029104/step Wall: 1285.31, 0.0029104/step, 0.0607627 hours remaining, 208.558594 MB of memory in use. ENERGY: 424840 722.9736 2109.5827 2016.5515 113.6483 -205859.0842 17594.5606 110.4792 0.0000 33873.3807 -149317.9076 295.8247 -183191.2883 -149219.1954 297.2348 -25.8352 6.5986 557894.2755 -10.5244 -11.0636 PRESSURE: 424880 -90.5045 39.2602 5.97209 59.9498 149.523 122.873 -1.61194 75.686 -120.028 GPRESSURE: 424880 -36.1564 -40.3577 -72.3721 64.9887 182.462 132.156 -24.4861 107.966 -103.025 PRESSAVG: 424880 -175.841 17.9451 20.3366 43.6376 117.72 76.7439 25.3635 17.7833 71.4328 GPRESSAVG: 424880 -180.817 10.728 12.4054 43.4501 122.014 75.2869 25.9822 27.5321 72.4447 TIMING: 424880 CPU: 1285.42, 0.00292277/step Wall: 1285.42, 0.00292277/step, 0.0609884 hours remaining, 208.558594 MB of memory in use. ENERGY: 424880 704.1739 2078.1762 2003.9117 113.8389 -206297.3668 17873.3520 107.1052 0.0000 34084.6047 -149332.2041 297.6693 -183416.8089 -149233.0772 297.3967 -20.3365 14.4271 557677.7861 4.4373 4.5471 PRESSURE: 424920 54.7755 100.505 -55.0883 73.0947 61.9689 -43.6426 -117.74 -29.1979 -205.344 GPRESSURE: 424920 128.508 73.5565 -10.0117 119.152 150.746 17.5067 -106.871 -45.799 -270.544 PRESSAVG: 424920 67.5784 -13.1687 75.1995 -10.1417 76.0582 69.332 32.0264 58.9119 -161.256 GPRESSAVG: 424920 74.4142 -8.45756 76.0061 -16.7161 70.6237 72.3263 37.1914 52.3078 -163.129 TIMING: 424920 CPU: 1285.54, 0.00292125/step Wall: 1285.54, 0.00292125/step, 0.0609243 hours remaining, 208.558594 MB of memory in use. ENERGY: 424920 768.5680 2107.7713 1979.5775 114.9155 -206441.3200 17989.4102 100.7596 0.0000 34023.8069 -149356.5111 297.1384 -183380.3180 -149258.8820 297.5015 -29.5331 2.9036 558094.0719 -5.8730 -6.0304 PRESSURE: 424960 -155.422 -44.5812 25.9975 -94.6036 -63.7786 -163.207 33.9536 -147.467 -128.452 GPRESSURE: 424960 -163.22 -55.6736 -45.2009 -99.1978 0.725217 -131.183 94.247 -125.441 -86.0026 PRESSAVG: 424960 -15.1159 126.155 5.8594 75.833 162.613 -152.278 -34.5309 -135.915 -183.581 GPRESSAVG: 424960 -21.7493 127.878 11.5005 81.908 162.018 -162.71 -46.8367 -124.834 -176.44 TIMING: 424960 CPU: 1285.66, 0.00292976/step Wall: 1285.66, 0.00292976/step, 0.0610691 hours remaining, 208.558594 MB of memory in use. ENERGY: 424960 725.0462 2105.9211 1981.0759 119.6118 -206253.4943 17739.2108 111.5003 0.0000 34103.8802 -149367.2479 297.8377 -183471.1281 -149273.3585 297.9222 -115.8842 -82.8326 558213.8705 -12.0279 -12.0570 WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 425000 -85.5337 151.816 -90.2289 106.761 12.2086 -153.2 -56.509 -110.595 -109.907 GPRESSURE: 425000 -13.0099 171.875 -182.254 42.4559 81.7806 -93.7831 73.1123 -194.384 -141.756 PRESSAVG: 425000 82.8838 90.1098 4.05153 44.0973 3.50276 -51.7327 39.5451 -24.6093 -165.865 GPRESSAVG: 425000 80.1624 87.659 -1.44998 49.0091 5.87726 -56.1835 41.6977 -26.3792 -165.634 TIMING: 425000 CPU: 1285.88, 0.00557188/step Wall: 1285.88, 0.00557188/step, 0.116081 hours remaining, 208.558594 MB of memory in use. ENERGY: 425000 724.8804 2131.9115 2001.4375 119.7597 -206378.7682 17815.1082 110.9471 0.0000 34071.9624 -149402.7615 297.5589 -183474.7238 -149307.1090 297.6904 -61.0773 -24.3284 557062.4659 -26.4927 -26.5313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 PRESSURE: 425040 -29.573 102.487 39.3172 28.1882 92.2573 -226.15 105.957 -140.724 247.747 GPRESSURE: 425040 36.5805 174.139 10.9704 -60.2293 169.697 -131.12 169.702 -287.115 215.537 PRESSAVG: 425040 39.9687 155.906 -13.3111 97.3324 -10.3193 -159.727 43.0951 -99.2778 -30.8478 GPRESSAVG: 425040 44.8394 149.455 -13.4284 92.9165 -12.0096 -158.106 53.398 -105.684 -35.2126 TIMING: 425040 CPU: 1286.04, 0.00407588/step Wall: 1286.04, 0.00407588/step, 0.0848689 hours remaining, 208.558594 MB of memory in use. ENERGY: 425040 721.8158 2092.1323 1973.2251 111.0997 -206274.0440 17913.5926 109.9226 0.0000 33850.0653 -149502.1905 295.6210 -183352.2558 -149405.6880 298.3061 103.4769 140.6049 556912.0911 -0.3995 -0.7943 PRESSURE: 425080 23.1379 91.693 -120.486 35.4951 -83.4848 66.8368 -56.4303 158.841 147.746 GPRESSURE: 425080 45.2627 96.7057 -75.8745 25.2964 19.8348 48.8486 -47.184 181.441 133.032 PRESSAVG: 425080 9.1809 18.9932 -81.3091 -50.9258 51.4476 -68.3488 -16.7908 40.455 88.4726 GPRESSAVG: 425080 10.88 14.9411 -74.558 -52.5445 47.1969 -61.5493 -21.3703 39.5336 91.7854 TIMING: 425080 CPU: 1286.16, 0.00292004/step Wall: 1286.16, 0.00292003/step, 0.0607691 hours remaining, 208.558594 MB of memory in use. ENERGY: 425080 734.4149 2107.4088 1995.3611 112.7354 -206618.1165 18008.8350 106.0655 0.0000 34012.7261 -149540.5697 297.0416 -183553.2958 -149439.5221 296.7507 29.1330 66.0430 557155.7462 49.7004 49.9541 PRESSURE: 425120 -2.58607 82.2464 -79.8543 77.4855 71.5291 83.3379 -14.8626 133.429 -102.524 GPRESSURE: 425120 32.686 18.4317 -126.289 102.728 60.266 129.304 -21.2913 67.9574 -22.243 PRESSAVG: 425120 -92.2679 84.3401 -0.311294 58.547 3.22105 31.9648 62.2571 92.6621 115.391 GPRESSAVG: 425120 -92.3976 100.1 -3.24573 54.859 8.83984 34.0662 54.9804 99.5403 109.685 TIMING: 425120 CPU: 1286.28, 0.00290594/step Wall: 1286.28, 0.00290595/step, 0.0604437 hours remaining, 208.558594 MB of memory in use. ENERGY: 425120 693.9167 2150.3877 1991.7753 108.3546 -206682.8544 18013.4011 112.4191 0.0000 34139.6403 -149472.9596 298.1500 -183612.5999 -149383.6646 297.4528 -11.1938 23.5697 558255.0760 8.7815 8.7089 PRESSURE: 425160 -108.012 9.13424 -113.481 62.8671 -370.489 38.4266 -16.8948 78.8153 -32.5528 GPRESSURE: 425160 -88.1509 -13.0052 -130.287 -67.4111 -289.636 48.2884 -9.4202 130.098 -30.5119 PRESSAVG: 425160 -21.5182 -56.4867 -81.2803 -29.0947 -29.5937 95.2485 -12.27 144.418 83.3281 GPRESSAVG: 425160 -20.4467 -65.191 -80.6974 -30.8415 -34.2445 99.6983 -9.70227 139.216 86.5853 TIMING: 425160 CPU: 1286.39, 0.00290784/step Wall: 1286.39, 0.00290784/step, 0.0604507 hours remaining, 208.558594 MB of memory in use. ENERGY: 425160 764.2320 2136.1770 1987.3978 106.1312 -206727.1210 18082.6691 117.1981 0.0000 34099.1124 -149434.2034 297.7960 -183533.3158 -149337.4888 297.8485 -170.3515 -136.0996 558218.3401 10.7387 10.6314 PRESSURE: 425200 -84.3312 -49.9091 -77.6335 -31.5561 44.2221 262.486 40.524 268.137 -163.871 GPRESSURE: 425200 -55.7588 -99.7727 -10.5311 -37.7006 33.5359 264.677 -9.4109 246.868 -85.9028 PRESSAVG: 425200 -56.2416 -66.4574 -112.35 -15.0144 -14.9091 125.324 8.97109 146.702 29.285 GPRESSAVG: 425200 -58.0812 -59.8865 -117.74 -4.54384 -14.1215 115.742 17.5658 154.878 30.3605 TIMING: 425200 CPU: 1286.51, 0.00289302/step Wall: 1286.51, 0.00289302/step, 0.0601106 hours remaining, 208.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 425200 694.6231 2101.5143 2003.2879 119.5909 -206474.9095 17823.4525 113.3361 0.0000 34154.6452 -149464.4594 298.2810 -183619.1046 -149367.8097 297.3471 -67.9935 -36.0419 557709.3095 -13.9552 -13.9474 PRESSURE: 425240 86.0536 171.44 9.19622 137.629 13.8457 -105.6 53.3633 -143.539 183.127 GPRESSURE: 425240 156.32 164.851 25.3952 124.463 38.6454 -40.4175 69.1259 -176.029 173.196 PRESSAVG: 425240 -9.68291 66.4641 14.1867 51.336 -96.3735 20.8546 88.2595 11.1871 181.615 GPRESSAVG: 425240 -10.0678 67.6221 11.9594 41.4516 -91.6358 25.134 89.2677 -1.4065 177.323 TIMING: 425240 CPU: 1286.63, 0.00294246/step Wall: 1286.63, 0.00294246/step, 0.0611052 hours remaining, 208.558594 MB of memory in use. ENERGY: 425240 753.7624 2134.4391 1975.4422 113.7255 -206902.2872 18080.7881 110.9033 0.0000 34242.7589 -149490.4677 299.0505 -183733.2266 -149392.8876 297.2262 94.3420 122.7207 556619.6702 25.1863 25.2063 PRESSURE: 425280 10.4505 183.173 52.8439 113.169 -112.11 90.4071 -1.16888 80.3851 -46.6019 GPRESSURE: 425280 36.0378 198.189 42.7121 64.3872 -96.5454 184.39 -0.872296 -70.3569 9.887 PRESSAVG: 425280 52.3815 92.5946 -68.7911 34.1862 -106.278 39.7679 -63.4125 -3.56265 50.3121 GPRESSAVG: 425280 50.8859 96.0315 -60.363 40.1086 -109.169 50.5701 -69.0835 0.153103 53.1904 TIMING: 425280 CPU: 1286.74, 0.00291711/step Wall: 1286.74, 0.00291711/step, 0.0605463 hours remaining, 208.558594 MB of memory in use. ENERGY: 425280 721.3558 2064.6811 1984.4287 115.7639 -206616.9583 17891.8358 116.0293 0.0000 34274.8758 -149447.9879 299.3310 -183722.8637 -149352.9895 298.4636 -49.4206 -16.8736 557058.5531 -1.1947 -1.6974 PRESSURE: 425320 81.3457 214.58 131.711 143.329 -214.407 31.5967 4.48541 52.1788 36.3242 GPRESSURE: 425320 102.638 272.131 154.409 59.483 -156.907 -9.1686 -12.1813 131.784 58.0145 PRESSAVG: 425320 58.7305 141.337 132.59 66.0864 -39.6435 -29.7416 17.8012 3.22314 31.2873 GPRESSAVG: 425320 59.1868 141.174 131.553 60.4672 -33.6096 -41.9612 20.0069 1.07924 25.5409 TIMING: 425320 CPU: 1286.86, 0.00291123/step Wall: 1286.86, 0.00291123/step, 0.0603918 hours remaining, 208.558594 MB of memory in use. ENERGY: 425320 780.7606 2070.7128 2006.0018 115.6583 -206459.0590 17811.3776 115.7587 0.0000 34138.9639 -149419.8253 298.1441 -183558.7892 -149320.7086 298.3611 -32.2456 1.2485 556876.1077 16.7914 17.0394 PRESSURE: 425360 -208.364 -47.6931 -48.1434 -94.855 -11.7703 2.05012 -148.193 -63.8892 78.0384 GPRESSURE: 425360 -156.165 -26.4351 -115.27 -67.9833 61.5642 -3.08233 -138.286 -152.515 60.6662 PRESSAVG: 425360 18.4849 135.064 119.746 73.3561 52.2509 -52.9679 1.01658 -87.0818 59.0417 GPRESSAVG: 425360 15.9661 129.688 118.674 76.5565 50.3862 -58.6441 -2.42365 -80.0938 63.9726 TIMING: 425360 CPU: 1286.97, 0.00285988/step Wall: 1286.97, 0.00285988/step, 0.0592947 hours remaining, 208.558594 MB of memory in use. ENERGY: 425360 743.5296 2122.0346 1995.0986 112.9851 -206319.8216 17800.9493 109.5895 0.0000 33992.8925 -149442.7424 296.8684 -183435.6348 -149350.6888 299.5210 -47.3653 -11.3116 556691.0264 43.2592 43.4417 PRESSURE: 425400 -106.854 73.3133 54.0805 70.338 -224.689 301.102 -35.1859 238.241 -230.249 GPRESSURE: 425400 -93.6466 112.558 106.414 17.7173 -194.888 306.062 -214.226 212.789 -159.518 PRESSAVG: 425400 -46.0906 -27.1111 88.4985 -46.6692 39.3814 3.07584 -5.70929 -72.4028 -1.83931 GPRESSAVG: 425400 -43.4337 -22.764 91.5445 -42.7199 35.0951 13.6424 -6.3272 -79.6779 -1.43593 TIMING: 425400 CPU: 1287.09, 0.00288721/step Wall: 1287.09, 0.00288721/step, 0.0598294 hours remaining, 208.558594 MB of memory in use. ENERGY: 425400 788.1305 2076.8815 1989.6949 104.1663 -206362.6511 17704.2614 119.0244 0.0000 34088.9438 -149491.5484 297.7072 -183580.4921 -149399.8448 298.9242 -187.2639 -149.3511 556748.8430 -2.8495 -3.2582 PRESSURE: 425440 18.2874 62.0805 10.8475 49.8325 -39.3655 134.413 5.41643 75.8502 -41.7033 GPRESSURE: 425440 36.3862 42.8378 -30.7758 29.5573 -11.172 78.0696 -49.3532 82.8388 6.59241 PRESSAVG: 425440 -31.484 60.2226 90.7956 68.2892 42.3924 195.753 50.6986 140.9 -60.0659 GPRESSAVG: 425440 -30.3581 56.9168 86.5864 69.9941 42.5556 192.44 49.3884 139.65 -60.4353 TIMING: 425440 CPU: 1287.2, 0.00287324/step Wall: 1287.2, 0.00287323/step, 0.0595079 hours remaining, 208.558594 MB of memory in use. ENERGY: 425440 719.6695 2089.1508 1990.1334 102.1104 -206395.9964 17729.1630 113.0735 0.0000 34091.1838 -149561.5119 297.7268 -183652.6957 -149459.3813 298.3759 -20.9271 10.6022 556825.8488 -16.3858 -16.0793 PRESSURE: 425480 -119.905 153.625 -147.241 100.526 148.142 18.186 -108.212 10.5329 -250.35 GPRESSURE: 425480 -74.0199 122.385 -235.51 155.577 197.117 43.5158 -67.7373 -4.05627 -235.665 PRESSAVG: 425480 -132.825 13.8993 -91.9685 -23.0257 149.188 69.8249 -68.828 35.7201 84.6112 GPRESSAVG: 425480 -135.547 15.4255 -85.6241 -31.1907 150.11 75.036 -69.8593 34.4804 85.3746 TIMING: 425480 CPU: 1287.32, 0.00287098/step Wall: 1287.32, 0.00287098/step, 0.0594292 hours remaining, 208.558594 MB of memory in use. ENERGY: 425480 703.4683 2109.0570 1986.8020 112.9075 -206421.3253 17745.5793 111.1608 0.0000 34162.4147 -149489.9357 298.3489 -183652.3504 -149391.9436 298.6637 -74.0378 -37.5228 556960.6577 33.6580 33.3127 PRESSURE: 425520 -33.0096 -36.8224 -27.5972 -87.161 -80.5548 137.443 -95.2219 126.274 -431.806 GPRESSURE: 425520 -8.73444 -151.797 85.4031 -146.818 -40.204 157.991 -185.794 66.2471 -401.49 PRESSAVG: 425520 49.114 -35.9574 -28.1213 -92.3164 21.2876 81.4614 -39.2202 75.833 -53.8402 GPRESSAVG: 425520 50.2689 -45.6714 -24.6963 -84.7803 26.3766 83.0882 -33.2396 73.8321 -60.1351 TIMING: 425520 CPU: 1287.44, 0.00293138/step Wall: 1287.44, 0.00293138/step, 0.0606469 hours remaining, 208.558594 MB of memory in use. ENERGY: 425520 769.1599 2104.9684 2005.9890 134.5143 -206504.9549 17910.6456 106.5581 0.0000 33954.5529 -149518.5666 296.5336 -183473.1196 -149420.0686 298.1958 -181.7902 -150.1428 556738.9587 5.5205 5.5035 PRESSURE: 425560 138.014 -19.1277 87.5447 -80.6243 -18.0801 39.2278 -68.3298 83.1317 -102.463 GPRESSURE: 425560 166.091 -41.5541 109.378 -11.4102 18.3979 3.36887 -124.533 120.806 -79.1298 PRESSAVG: 425560 -61.1123 -151.627 61.478 -206.642 35.2853 150.633 -54.9823 160.968 95.1231 GPRESSAVG: 425560 -60.1376 -146.145 51.7814 -204.336 31.0417 146.547 -52.04 163.573 98.2028 TIMING: 425560 CPU: 1287.55, 0.00288957/step Wall: 1287.55, 0.00288957/step, 0.0597498 hours remaining, 208.558594 MB of memory in use. ENERGY: 425560 743.1495 2091.2283 1998.9853 121.6000 -206446.0832 17886.8852 113.6557 0.0000 34005.3335 -149485.2458 296.9770 -183490.5792 -149393.9784 297.6912 5.8239 35.1196 555991.6012 23.0987 23.0356 PRESSURE: 425600 32.8892 18.2264 -92.3402 -121.245 -241.807 114.327 -229.569 151.914 281.005 GPRESSURE: 425600 78.0181 -15.0568 -98.9687 -163.348 -201.875 224.436 -147.619 95.8964 299.764 PRESSAVG: 425600 33.7781 45.7411 67.057 -46.5794 34.8638 10.1435 -72.308 69.69 -42.3928 GPRESSAVG: 425600 33.2865 46.7985 65.2846 -55.4679 33.6108 8.75396 -71.725 68.6692 -38.9506 TIMING: 425600 CPU: 1287.67, 0.00291287/step Wall: 1287.67, 0.00291287/step, 0.0601993 hours remaining, 208.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 425600 714.2437 2097.1239 1977.7822 122.1866 -206583.3895 18011.6224 115.0205 0.0000 34027.0721 -149518.3381 297.1669 -183545.4102 -149419.6005 297.8662 24.0291 58.6356 555280.8664 8.7497 9.3155 PRESSURE: 425640 56.898 -58.15 78.075 -160.177 74.1702 -40.1669 -81.684 -4.5194 -155.96 GPRESSURE: 425640 35.92 -159.8 57.6957 -23.0453 157.735 -69.6746 -120.306 -23.8947 -105.025 PRESSAVG: 425640 16.9029 6.38242 54.1907 -125.089 -56.6256 7.53536 -94.4596 39.1907 78.4525 GPRESSAVG: 425640 15.2268 10.7732 67.4801 -124.821 -55.8593 -12.7347 -97.2423 57.5241 78.6794 TIMING: 425640 CPU: 1287.79, 0.00290749/step Wall: 1287.79, 0.00290749/step, 0.0600559 hours remaining, 208.558594 MB of memory in use. ENERGY: 425640 683.9187 2107.2934 1989.5836 109.3955 -206505.4300 17762.2866 105.7168 0.0000 34230.4217 -149516.8137 298.9428 -183747.2354 -149426.1275 297.3635 -8.2973 29.5432 554488.2208 12.9099 12.6823 PRESSURE: 425680 -407.984 257.071 76.3825 179.654 83.0671 -3.27904 -10.4028 5.68358 -391.459 GPRESSURE: 425680 -356.725 251.382 126.204 179.004 76.8545 -10.8991 -54.5131 69.8127 -349.215 PRESSAVG: 425680 -92.4284 173.305 70.5081 80.0464 180.762 78.2341 -65.711 105.683 -136.438 GPRESSAVG: 425680 -90.3006 170.761 55.1878 88.4622 180.018 97.7604 -68.6887 97.9872 -138.375 TIMING: 425680 CPU: 1287.9, 0.00294307/step Wall: 1287.9, 0.00294307/step, 0.060758 hours remaining, 208.558594 MB of memory in use. ENERGY: 425680 728.3009 2144.0979 1988.6602 112.7880 -206231.4550 17411.2977 111.2632 0.0000 34211.3818 -149523.6653 298.7765 -183735.0471 -149419.7049 298.5405 -238.7921 -209.6950 555120.7614 -16.0348 -16.2192 PRESSURE: 425720 -165.824 -72.0626 76.5452 -96.6713 141.668 128.356 25.6468 41.8791 -107.739 GPRESSURE: 425720 -169.608 7.9225 13.8608 -130.801 159.208 135.279 5.12534 87.4554 -22.398 PRESSAVG: 425720 -150.369 87.0713 142.956 35.6205 109.144 -22.0616 83.9225 -58.5779 -34.0761 GPRESSAVG: 425720 -152.866 86.0703 149.8 21.8707 113.015 -18.4549 81.2714 -59.2876 -34.5254 TIMING: 425720 CPU: 1288.02, 0.0028847/step Wall: 1288.02, 0.0028847/step, 0.059521 hours remaining, 208.558594 MB of memory in use. ENERGY: 425720 727.0989 2097.5261 1983.6796 118.9909 -206502.3288 17852.7756 105.6761 0.0000 33978.3641 -149638.2174 296.7415 -183616.5815 -149543.1761 297.3028 -43.9654 -10.9328 554923.0533 -25.1002 -24.7923 PRESSURE: 425760 -328.618 0.0495323 16.5463 56.7582 78.6491 145.838 44.0016 74.8834 -238.385 GPRESSURE: 425760 -218.682 57.9349 111.456 46.3987 18.2916 214.685 21.0725 -13.1809 -188.718 PRESSAVG: 425760 -195.398 -17.1563 11.9042 -5.69607 164.463 246.859 4.14611 150.127 -53.1742 GPRESSAVG: 425760 -192.64 -5.94658 16.6586 -12.7164 155.597 242.936 9.58183 143.256 -47.8485 TIMING: 425760 CPU: 1288.13, 0.00290308/step Wall: 1288.13, 0.00290308/step, 0.0598679 hours remaining, 208.558594 MB of memory in use. ENERGY: 425760 762.1780 2077.8897 1978.9027 117.9590 -206338.3546 17605.2878 105.9972 0.0000 34085.3130 -149604.8273 297.6755 -183690.1403 -149497.4883 298.5528 -162.7847 -129.7030 554617.9738 -28.0364 -28.2970 PRESSURE: 425800 151.3 -129.502 -50.5436 -51.6215 169.433 -14.2372 31.9673 -75.4722 271.171 GPRESSURE: 425800 189.71 -108.646 -45.948 -32.6207 208.888 36.7299 120.575 -123.575 284.268 PRESSAVG: 425800 16.1277 -82.759 75.4816 -6.43767 175.532 79.3094 114.608 19.8692 -144.29 GPRESSAVG: 425800 16.6577 -102.979 73.6292 11.5043 181.418 76.5244 109.66 23.5084 -151.917 TIMING: 425800 CPU: 1288.25, 0.00289529/step Wall: 1288.25, 0.0028953/step, 0.0596753 hours remaining, 208.558594 MB of memory in use. ENERGY: 425800 702.8698 2091.4262 1997.3313 99.2612 -206852.5098 18063.2325 116.4940 0.0000 34166.3534 -149615.5414 298.3833 -183781.8948 -149522.2544 298.7138 197.3013 227.6222 553926.3774 15.7896 15.3863 PRESSURE: 425840 283.862 -69.0973 20.2186 -11.184 -47.3075 -23.0372 177.338 -102.963 -320.909 GPRESSURE: 425840 254.077 -122.506 12.0317 2.50333 -30.9463 -18.9109 61.204 -151.989 -216.155 PRESSAVG: 425840 6.88082 -13.3613 -107.007 61.6853 180.261 103.792 16.4112 30.5725 -65.9167 GPRESSAVG: 425840 6.67222 -6.64431 -107.867 59.9484 173.259 102.471 18.1477 37.2883 -60.1008 TIMING: 425840 CPU: 1288.37, 0.00290834/step Wall: 1288.37, 0.00290834/step, 0.0599118 hours remaining, 208.558594 MB of memory in use. ENERGY: 425840 742.3422 2128.0312 1969.7739 107.4621 -206537.2209 17818.1498 119.3842 0.0000 34094.2597 -149557.8177 297.7536 -183652.0774 -149458.6335 298.2827 -28.1180 2.3254 555294.8549 40.4084 39.9435 PRESSURE: 425880 127.944 129.354 -150.216 157.686 417.266 160.753 4.65185 34.6342 184.052 GPRESSURE: 425880 171.928 15.4867 -165.858 169.155 444.398 129.821 16.895 -78.4522 198.536 PRESSAVG: 425880 77.8924 22.6709 -116.457 54.8394 30.2828 77.0302 39.9024 -22.1827 -52.6733 GPRESSAVG: 425880 77.4337 30.1434 -120.966 50.8457 34.0762 76.4258 41.4263 -34.2254 -56.2595 TIMING: 425880 CPU: 1288.48, 0.00293423/step Wall: 1288.48, 0.00293424/step, 0.0604126 hours remaining, 208.558594 MB of memory in use. ENERGY: 425880 758.6271 2094.3292 1961.7751 116.2517 -207269.9219 18314.1343 117.8525 0.0000 34390.6993 -149516.2525 300.3425 -183906.9518 -149415.7902 298.5827 243.0874 271.6207 554649.4135 18.5006 18.4168 PRESSURE: 425920 106.733 227.349 -201.271 214.921 -87.5438 -95.2973 -95.4469 -178.857 126.719 GPRESSURE: 425920 131.412 174.597 -278.711 284.374 -38.6733 -43.4225 -42.8845 -164.619 144.448 PRESSAVG: 425920 -1.60594 100.475 -85.8292 113.45 6.15365 82.8644 57.2932 -33.8861 139.14 GPRESSAVG: 425920 -7.0156 95.4441 -82.568 119.305 11.9346 89.2521 61.4509 -24.955 137.715 TIMING: 425920 CPU: 1288.6, 0.0028945/step Wall: 1288.6, 0.0028945/step, 0.0595623 hours remaining, 208.558594 MB of memory in use. ENERGY: 425920 748.1751 2058.4190 1983.4295 129.3159 -206842.1685 17974.3962 117.5483 0.0000 34296.2773 -149534.6072 299.5179 -183830.8845 -149438.3070 299.1496 48.6362 79.0621 555913.2218 47.8957 47.5447 PRESSURE: 425960 11.4646 84.3099 15.3611 27.5894 -177.084 118.987 61.6076 59.976 -201.198 GPRESSURE: 425960 12.7869 152.727 -34.8283 -19.0281 -87.4345 75.8708 131.242 123.412 -196.397 PRESSAVG: 425960 -75.5809 142.094 -104.353 101.585 131.661 5.06895 -32.0579 -66.5109 -41.2019 GPRESSAVG: 425960 -76.4916 139.216 -96.7646 91.6532 124.264 -3.67501 -38.3777 -70.7068 -33.4505 TIMING: 425960 CPU: 1288.72, 0.00293092/step Wall: 1288.72, 0.00293092/step, 0.0602792 hours remaining, 208.558594 MB of memory in use. ENERGY: 425960 740.7294 2104.6083 2002.3101 124.0500 -206258.5097 17807.9890 117.5625 0.0000 33881.5952 -149479.6652 295.8964 -183361.2604 -149378.3278 298.7123 -122.2726 -90.3482 556675.3454 4.9593 4.7739 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 426000 WRITING COORDINATES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 426000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 426000 -76.8394 45.2217 114.937 -24.4789 39.1814 -48.3221 77.0604 10.1741 157.196 GPRESSURE: 426000 -28.1055 23.3234 26.4068 -18.949 2.17627 -116.857 162.344 49.0367 243.392 PRESSAVG: 426000 -1.38391 39.9835 -48.4582 -39.5082 -20.2532 -75.9857 -48.5137 -69.4779 45.695 GPRESSAVG: 426000 -1.16486 37.3932 -57.9438 -30.462 -16.3909 -71.8876 -41.3318 -66.7461 41.8118 TIMING: 426000 CPU: 1288.87, 0.00375491/step Wall: 1288.87, 0.00375491/step, 0.0771843 hours remaining, 208.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 426000 782.4118 2099.3215 1958.8480 112.0249 -206988.2883 18041.4650 106.1130 0.0000 34430.6596 -149457.4445 300.6915 -183888.1041 -149362.8629 298.6929 39.8461 72.4877 555527.9338 8.0193 8.0853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 426000 PRESSURE: 426040 100.639 153.242 -4.86138 114.21 -92.5706 -96.5547 -13.8633 -13.3658 -31.938 GPRESSURE: 426040 150.789 163.963 -19.3569 151.857 -51.4163 -87.5962 -22.587 23.5042 -16.5553 PRESSAVG: 426040 32.458 132.01 2.71653 77.1338 117.986 -148.17 -14.5928 -53.3594 -90.3051 GPRESSAVG: 426040 36.0462 142.991 7.50822 64.7728 113.437 -147.165 -24.5551 -56.7736 -88.537 TIMING: 426040 CPU: 1288.99, 0.0029868/step Wall: 1288.99, 0.0029868/step, 0.0613621 hours remaining, 208.558594 MB of memory in use. ENERGY: 426040 744.9522 2115.2070 1968.8186 128.4458 -206667.0605 18020.1413 109.5002 0.0000 34207.7582 -149372.2371 298.7449 -183579.9954 -149277.2601 298.6106 -7.9566 27.6059 556599.8653 20.0463 20.3154 PRESSURE: 426080 201.239 -46.8537 -64.2715 -40.507 10.8059 -15.0048 -116.329 26.846 -41.5236 GPRESSURE: 426080 187.824 -16.8359 19.736 -166.01 79.1279 -81.3417 -112.693 89.6645 4.25535 PRESSAVG: 426080 45.2783 -42.1513 -44.5842 -41.8388 51.9899 -114.104 -87.4704 -47.9042 -187.757 GPRESSAVG: 426080 46.7491 -53.4859 -47.3885 -32.7435 53.2794 -125.292 -80.3432 -45.9788 -190.424 TIMING: 426080 CPU: 1289.1, 0.00291821/step Wall: 1289.1, 0.00291821/step, 0.0599205 hours remaining, 208.558594 MB of memory in use. ENERGY: 426080 700.5641 2083.0298 1972.0578 107.9548 -206473.6840 18037.9463 118.3118 0.0000 34062.6671 -149391.1521 297.4777 -183453.8193 -149287.0372 298.6553 56.8403 90.4025 556789.2602 -30.1630 -30.1319 PRESSURE: 426120 -103.63 -0.450012 114.663 23.6347 -97.8884 4.16553 49.9395 -11.6785 -165.056 GPRESSURE: 426120 -101.129 -44.3062 136.414 -96.7331 -104.579 -30.3363 113.535 -2.44584 -65.5419 PRESSAVG: 426120 30.8463 -56.5429 13.0005 -44.749 -40.8873 79.5222 -42.4532 97.5585 -29.4686 GPRESSAVG: 426120 32.144 -43.409 16.4308 -55.9788 -37.8666 92.3139 -44.1816 97.0772 -32.3224 TIMING: 426120 CPU: 1289.22, 0.00292247/step Wall: 1289.22, 0.00292247/step, 0.0599756 hours remaining, 208.558594 MB of memory in use. ENERGY: 426120 714.2127 2094.2496 1982.1567 124.4226 -206257.9325 17707.4463 108.4439 0.0000 34143.3031 -149383.6975 298.1820 -183527.0005 -149295.2338 298.1792 -122.1914 -90.4169 556890.6589 -13.1699 -12.6817 PRESSURE: 426160 86.1737 -78.7458 -0.286742 27.8853 54.6631 143.213 -59.3385 131.934 -60.5763 GPRESSURE: 426160 58.4763 -135.75 -51.4597 117.949 85.808 125.046 -1.6758 126.926 36.1936 PRESSAVG: 426160 30.5196 -66.5481 19.9773 -7.94246 99.1261 59.276 -43.1956 45.29 -26.8788 GPRESSAVG: 426160 31.655 -74.6997 8.43025 -0.442447 97.1196 45.4377 -33.6771 45.6304 -25.9778 TIMING: 426160 CPU: 1289.34, 0.00290998/step Wall: 1289.34, 0.00290998/step, 0.0596869 hours remaining, 208.558594 MB of memory in use. ENERGY: 426160 742.0637 2082.1600 1972.3687 117.5170 -206659.4936 18100.7045 121.1623 0.0000 34125.2172 -149398.3001 298.0240 -183523.5173 -149308.5639 298.7952 26.7535 60.1593 555917.3661 34.2557 34.2656 PRESSURE: 426200 -97.7242 -112.114 99.5567 -3.08867 20.2498 -16.7024 92.4776 35.8537 0.464653 GPRESSURE: 426200 -63.7941 -58.2745 88.7548 -46.8054 35.63 -56.8889 94.6544 115.841 51.642 PRESSAVG: 426200 10.3241 -82.5847 57.0887 37.1792 -15.4763 60.0769 18.724 80.9602 63.6044 GPRESSAVG: 426200 7.66833 -75.9589 61.6634 31.9909 -13.992 70.1133 11.4314 77.57 64.7275 TIMING: 426200 CPU: 1289.45, 0.00292459/step Wall: 1289.45, 0.00292459/step, 0.0599542 hours remaining, 208.558594 MB of memory in use. ENERGY: 426200 725.8853 1972.0475 1978.7569 103.1519 -206538.8104 17991.8509 122.6497 0.0000 34273.9600 -149370.5082 299.3230 -183644.4682 -149273.3354 298.7496 -25.6699 7.8260 555590.1835 19.4840 19.4679 PRESSURE: 426240 12.6589 13.1666 152.491 40.8379 -206.221 -102.88 173.952 -20.8354 -180.661 GPRESSURE: 426240 -20.2619 54.1313 86.9305 78.8865 -121.604 -57.5597 135.112 -43.4976 -122.847 PRESSAVG: 426240 24.2129 -99.9546 -44.569 -32.6582 -48.5501 26.7766 -39.4917 95.1541 -55.321 GPRESSAVG: 426240 22.5397 -115.12 -48.5224 -17.6291 -41.3509 30.6363 -35.5943 99.099 -61.7586 TIMING: 426240 CPU: 1289.57, 0.00287806/step Wall: 1289.57, 0.00287806/step, 0.0589683 hours remaining, 208.558594 MB of memory in use. ENERGY: 426240 756.3197 2049.4885 2029.2489 108.7353 -206335.4889 17807.7550 126.5943 0.0000 34068.3921 -149388.9551 297.5277 -183457.3473 -149298.0690 296.9614 -124.7410 -88.2375 555383.4537 -26.5527 -26.8566 PRESSURE: 426280 -24.8296 -28.5499 -137.113 -64.3636 -154.269 -27.5603 -88.5112 39.6677 147.019 GPRESSURE: 426280 65.9401 -33.8938 -230.311 -44.8276 -86.9297 -16.3441 -99.8768 45.8978 103.781 PRESSAVG: 426280 2.59837 74.1952 -1.19234 59.326 -79.0101 -12.1037 36.5062 60.3732 95.8069 GPRESSAVG: 426280 11.6602 86.5905 -1.44686 48.0445 -86.0891 -10.6656 39.0934 60.9593 94.4258 TIMING: 426280 CPU: 1289.68, 0.00288215/step Wall: 1289.68, 0.00288215/step, 0.05902 hours remaining, 208.558594 MB of memory in use. ENERGY: 426280 752.9707 2084.4317 1967.0912 110.3026 -206251.7259 17735.4543 117.1742 0.0000 34175.6560 -149308.6451 298.4645 -183484.3012 -149208.3737 298.9866 -10.6932 27.5971 555280.2019 6.4651 6.6657 PRESSURE: 426320 -376.035 222.25 78.1181 201.95 -105.661 -281.822 68.2268 -162.491 -257.466 GPRESSURE: 426320 -375.129 200.599 -6.8685 246.815 -57.5731 -269.907 85.7003 -203.248 -207.275 PRESSAVG: 426320 -150.149 75.1871 -39.1415 50.4493 2.53475 -7.9259 -22.3636 106.408 -47.1891 GPRESSAVG: 426320 -157.881 71.7458 -27.4739 62.3094 2.2603 -11.5694 -31.919 97.1768 -39.0316 TIMING: 426320 CPU: 1289.8, 0.00290778/step Wall: 1289.8, 0.00290778/step, 0.0595125 hours remaining, 208.558594 MB of memory in use. ENERGY: 426320 742.9164 2074.7851 1974.2299 126.9689 -206097.3883 17637.2462 114.7758 0.0000 34045.8190 -149380.6471 297.3306 -183426.4661 -149279.4608 298.2056 -246.3873 -213.3258 554861.2646 -64.9343 -64.8842 PRESSURE: 426360 -45.8076 -124.576 263.68 -117.746 400.71 51.3032 197.965 110.987 267.375 GPRESSURE: 426360 -27.1594 -64.038 282.978 -124.093 461.508 32.8593 195.602 79.414 284.97 PRESSAVG: 426360 -109.042 26.6064 272.499 17.5846 54.7467 -149.642 235.274 -67.328 75.1685 GPRESSAVG: 426360 -112.42 34.9787 269.586 5.15274 55.5306 -152.982 229.351 -66.4616 77.2438 TIMING: 426360 CPU: 1289.92, 0.00292551/step Wall: 1289.92, 0.00292551/step, 0.0598429 hours remaining, 208.558594 MB of memory in use. ENERGY: 426360 722.9788 2081.3947 1975.4169 101.1897 -206620.5833 17973.0035 118.7329 0.0000 34283.7027 -149364.1639 299.4081 -183647.8666 -149273.7962 297.3899 207.4260 239.7729 554123.6547 6.9578 6.7847 PRESSURE: 426400 -19.3384 -161.692 61.0781 -141.139 129.068 -100.895 3.61458 -50.8265 89.3889 GPRESSURE: 426400 18.7703 -51.2457 83.9575 -211.93 173.17 -126.654 80.6229 -67.7459 117.409 PRESSAVG: 426400 -133.304 -59.2226 148.673 -46.2696 222.267 -89.4695 71.6214 -50.8247 -46.9896 GPRESSAVG: 426400 -136.017 -60.8203 162.085 -46.5597 223.149 -81.8704 84.6629 -52.6624 -45.7282 TIMING: 426400 CPU: 1290.03, 0.00291533/step Wall: 1290.03, 0.00291533/step, 0.0596023 hours remaining, 208.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 426400 745.7238 2094.3665 1960.6943 114.2027 -206437.4334 17975.1731 115.6969 0.0000 34104.8198 -149326.7563 297.8459 -183431.5760 -149233.0603 299.3547 66.3730 103.1162 554360.4813 13.9912 13.8013 PRESSURE: 426440 -43.9675 -178.011 -33.395 -157.637 228.497 -158.498 -37.9456 -193.457 103.226 GPRESSURE: 426440 -36.9341 -85.3636 -36.6557 -180.296 278.144 -230.517 -106 -218.273 142.025 PRESSAVG: 426440 -92.8819 -72.7886 65.1957 -54.5723 56.8181 -208.421 39.5569 -189.86 -24.3276 GPRESSAVG: 426440 -88.116 -68.3515 49.0614 -57.0939 56.9325 -207.583 36.0879 -186.545 -30.7382 TIMING: 426440 CPU: 1290.15, 0.00294153/step Wall: 1290.15, 0.00294153/step, 0.0601053 hours remaining, 208.558594 MB of memory in use. ENERGY: 426440 755.4449 2079.4675 1957.9232 110.9543 -206422.8950 17855.6211 119.2201 0.0000 34269.8886 -149274.3753 299.2875 -183544.2639 -149178.6361 299.0057 95.9185 127.7449 554182.3218 -20.1305 -20.6406 PRESSURE: 426480 36.1194 -28.436 -183.993 19.5743 -78.0694 21.858 -65.0862 -40.4028 -223.051 GPRESSURE: 426480 20.267 -21.8469 -156.474 75.7864 -27.5455 21.7316 -32.8568 2.69139 -155.691 PRESSAVG: 426480 25.7472 -32.8895 -146.293 7.73168 57.6625 25.0388 -80.2695 -28.2859 -96.5442 GPRESSAVG: 426480 18.4211 -50.2592 -151.591 27.7219 59.2857 21.3384 -71.2878 -32.885 -91.9779 TIMING: 426480 CPU: 1290.27, 0.00288736/step Wall: 1290.27, 0.00288736/step, 0.0589663 hours remaining, 208.558594 MB of memory in use. ENERGY: 426480 711.2025 2036.3284 1995.3335 125.5478 -206177.2853 17703.4340 129.0296 0.0000 34162.7187 -149313.6907 298.3515 -183476.4093 -149228.7992 298.6350 -88.3335 -54.3230 555438.1438 -4.3782 -4.7570 PRESSURE: 426520 198.604 15.2526 -231.725 56.1699 -107.115 62.5168 -158.19 18.4804 179.482 GPRESSURE: 426520 196.901 -21.2045 -134.294 73.2965 -58.2189 0.216935 -229.595 -64.0813 217.522 PRESSAVG: 426520 9.83319 -118.566 -148.668 -78.2218 -46.3287 70.2354 -57.6965 25.7501 -56.4111 GPRESSAVG: 426520 17.616 -118.727 -140.259 -84.2975 -50.0154 62.7032 -62.4128 31.3518 -60.2493 TIMING: 426520 CPU: 1290.38, 0.00288732/step Wall: 1290.38, 0.00288732/step, 0.0589334 hours remaining, 208.558594 MB of memory in use. ENERGY: 426520 741.3758 2095.2162 1973.5785 109.3300 -206409.6177 17812.4254 114.3643 0.0000 34314.8519 -149248.4755 299.6801 -183563.3273 -149156.9567 299.1598 90.3238 118.7346 554312.6624 -30.9689 -30.8829 PRESSURE: 426560 285.887 -74.9391 -215.623 -64.0573 103.84 162.854 -133.661 90.5713 197.347 GPRESSURE: 426560 358.001 -31.4661 -179.056 -15.676 111.553 195.885 -170.333 201.584 220.804 PRESSAVG: 426560 119.661 26.0996 -72.1419 49.1852 -71.7497 194.235 13.6699 125.385 -35.4602 GPRESSAVG: 426560 123.592 32.1007 -64.1615 48.9864 -78.7392 209.93 -3.82182 114.496 -32.7487 TIMING: 426560 CPU: 1290.5, 0.00290757/step Wall: 1290.5, 0.00290756/step, 0.0593143 hours remaining, 208.558594 MB of memory in use. ENERGY: 426560 719.0676 2018.9829 1961.6599 116.1724 -206469.5846 18145.4116 117.7884 0.0000 34089.1961 -149301.3057 297.7094 -183390.5018 -149208.9810 298.3873 195.6912 230.1193 554702.5522 4.1505 4.0348 PRESSURE: 426600 94.4251 82.4949 73.722 118.638 -128.908 231.507 129.102 196.08 -92.0741 GPRESSURE: 426600 97.4014 59.363 91.6305 114.535 -79.8511 313.03 168.466 236.672 -50.2688 PRESSAVG: 426600 87.4026 -80.1452 -127.475 -50.7598 -106.95 172.009 -54.9877 120.766 45.1818 GPRESSAVG: 426600 76.236 -86.4594 -131.065 -50.543 -99.5076 164.118 -41.1057 130.97 49.4738 TIMING: 426600 CPU: 1290.62, 0.00293966/step Wall: 1290.62, 0.00293967/step, 0.0599365 hours remaining, 208.558594 MB of memory in use. ENERGY: 426600 763.3033 2047.6005 1986.7352 125.3482 -206471.2041 17941.6863 123.0036 0.0000 34178.6114 -149304.9156 298.4903 -183483.5270 -149210.5691 298.8642 -42.1855 -10.9062 555126.9419 8.5449 8.7341 PRESSURE: 426640 -0.219862 -8.56491 -35.4751 82.8189 -308.392 -59.6747 -41.1181 12.3375 -237.091 GPRESSURE: 426640 -3.98113 6.12834 -20.7216 77.2972 -236.718 -25.9812 -0.952264 -68.7731 -203.508 PRESSAVG: 426640 44.42 -46.3401 -10.8153 27.7704 -47.5933 142.391 17.4297 157.197 -127.428 GPRESSAVG: 426640 51.0297 -41.8108 -8.5837 16.1475 -49.1083 135.294 19.0533 147.759 -133.18 TIMING: 426640 CPU: 1290.73, 0.00287751/step Wall: 1290.73, 0.00287751/step, 0.0586372 hours remaining, 208.558594 MB of memory in use. ENERGY: 426640 747.1890 2001.0451 1992.5010 120.7143 -206235.0841 17660.1152 127.3659 0.0000 34299.7991 -149286.3544 299.5487 -183586.1535 -149187.7370 298.2058 -181.9012 -148.0690 555340.4787 -43.5337 -43.7529 PRESSURE: 426680 0.201032 36.2225 -80.469 109.875 124.101 -48.25 -110.772 121.724 -83.0851 GPRESSURE: 426680 68.3255 54.0052 -177.954 58.6095 146.641 -28.061 -13.0292 179.121 -75.9306 PRESSAVG: 426680 48.0847 11.3156 -5.34407 95.814 60.7286 -24.9941 -29.529 94.6568 -99.8203 GPRESSAVG: 426680 46.4646 20.9505 -13.7014 99.8253 57.9097 -18.0499 -19.3669 104.652 -95.0207 TIMING: 426680 CPU: 1290.85, 0.00291262/step Wall: 1290.85, 0.00291262/step, 0.0593203 hours remaining, 208.816406 MB of memory in use. ENERGY: 426680 766.9791 2074.3150 1964.4839 119.4664 -206434.5670 17918.1301 121.0267 0.0000 34091.0425 -149379.1233 297.7256 -183470.1658 -149284.5422 298.5428 13.7389 46.3452 554543.5269 2.9976 3.1179 PRESSURE: 426720 106.977 69.6513 92.113 161.691 7.2753 -259.96 105.257 -139.515 18.79 GPRESSURE: 426720 90.9851 221.558 98.1919 50.8317 53.9083 -230.148 85.4887 -133.795 83.0902 PRESSAVG: 426720 50.4896 1.72408 56.2445 84.4729 33.5577 -104.651 49.4201 37.8132 -87.5724 GPRESSAVG: 426720 52.3984 -2.19773 58.1609 87.0521 37.0122 -102.193 29.8357 32.1666 -94.1657 TIMING: 426720 CPU: 1290.96, 0.00290197/step Wall: 1290.96, 0.00290197/step, 0.0590713 hours remaining, 208.816406 MB of memory in use. ENERGY: 426720 738.8827 2053.7263 1985.6092 111.9509 -206553.1359 18129.9648 114.2558 0.0000 34086.9255 -149331.8208 297.6896 -183418.7463 -149227.9652 298.9564 44.3473 75.9945 555666.7399 -1.1750 -1.5850 PRESSURE: 426760 54.367 3.02603 93.397 112.814 -407.589 -381.758 116.197 -247.453 -195.265 GPRESSURE: 426760 102.595 -13.5692 191.378 128.79 -377.733 -423.112 30.0991 -227.54 -180.558 PRESSAVG: 426760 219.391 -136.71 29.1544 -30.7326 -52.5623 -265.037 44.1408 -132.181 -31.312 GPRESSAVG: 426760 218.15 -136.752 30.0229 -32.7426 -48.9774 -278.297 47.3158 -114.234 -33.6047 TIMING: 426760 CPU: 1291.08, 0.00291198/step Wall: 1291.08, 0.00291198/step, 0.0592425 hours remaining, 208.816406 MB of memory in use. ENERGY: 426760 759.6723 2045.7445 1971.9752 115.1086 -206100.7403 17633.0497 103.4434 0.0000 34131.9074 -149339.8393 298.0824 -183471.7467 -149240.5383 297.8128 -182.8290 -151.8985 556391.7601 45.1723 45.1892 PRESSURE: 426800 -319.201 -102.209 138.714 -37.709 -498.951 -156.095 133.094 -29.5828 -131.561 GPRESSURE: 426800 -285.486 -74.5767 105.521 -70.6783 -429.845 -128.349 112.125 -6.22941 -129.751 PRESSAVG: 426800 -21.2072 -28.4395 6.98431 60.5026 -197 -241.298 38.4781 -121.001 153.475 GPRESSAVG: 426800 -18.6607 -28.2259 -1.70499 53.2182 -195.71 -236.411 48.9264 -133.426 150.408 TIMING: 426800 CPU: 1291.2, 0.00286219/step Wall: 1291.2, 0.00286219/step, 0.0581979 hours remaining, 208.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 426800 756.7670 2066.2727 1991.5551 116.4736 -205752.4697 17283.4946 118.9969 0.0000 34116.0983 -149302.8114 297.9444 -183418.9098 -149205.4173 297.2633 -316.5712 -281.6942 556829.8484 -21.5772 -21.3210 PRESSURE: 426840 6.25734 56.7298 9.81221 93.0583 -110.487 -343.209 -102.475 -236.882 125.985 GPRESSURE: 426840 26.7254 43.4832 58.5477 63.2542 -58.6591 -252.563 -79.0827 -284.657 148.291 PRESSAVG: 426840 -104.311 -73.3298 84.0112 -19.268 -174.695 -157.459 8.95914 -27.5635 204.355 GPRESSAVG: 426840 -103.91 -76.4751 95.1325 -13.3932 -177.956 -154.166 4.42163 -28.8869 205.673 TIMING: 426840 CPU: 1291.31, 0.00288624/step Wall: 1291.31, 0.00288624/step, 0.0586548 hours remaining, 208.816406 MB of memory in use. ENERGY: 426840 721.5883 2042.1533 1959.6108 105.6023 -206289.6868 17800.4481 116.1137 0.0000 34241.5792 -149302.5909 299.0402 -183544.1701 -149211.3227 298.2630 7.2518 38.7859 555999.7351 -24.8840 -25.3975 PRESSURE: 426880 93.2479 56.065 82.7165 66.1623 -27.7775 -128.602 -53.2561 -104.45 191.758 GPRESSURE: 426880 101.941 96.0238 120.537 23.1957 35.7593 -82.6424 -99.9198 -70.6489 226.419 PRESSAVG: 426880 -110.808 105.734 10.4841 122.544 -38.5549 -100.206 -108.13 -51.0778 159.496 GPRESSAVG: 426880 -115.708 111.079 11.3126 116.506 -33.7398 -92.2502 -106.409 -54.2109 159.003 TIMING: 426880 CPU: 1291.43, 0.00287104/step Wall: 1291.43, 0.00287104/step, 0.058314 hours remaining, 208.816406 MB of memory in use. ENERGY: 426880 708.9018 2070.7397 1979.4906 112.8722 -206602.2662 18110.4804 108.4662 0.0000 34382.3711 -149128.9443 300.2698 -183511.3153 -149030.9521 298.7913 85.7428 121.3732 556728.5019 3.3778 3.1851 PRESSURE: 426920 179.588 97.4028 -108.541 84.4968 76.8188 -128.962 -177.876 -75.5957 278.019 GPRESSURE: 426920 140.644 36.9704 -148.453 149.945 161.772 -92.5032 -160.664 -35.4227 327.316 PRESSAVG: 426920 -30.2183 76.0219 98.9825 81.5858 -44.2277 -126.833 -11.4943 -100.926 158.582 GPRESSAVG: 426920 -30.7408 74.5758 89.8588 81.5039 -54.4299 -135.972 -18.423 -90.5302 169.57 TIMING: 426920 CPU: 1291.54, 0.00286637/step Wall: 1291.54, 0.00286638/step, 0.0581874 hours remaining, 208.816406 MB of memory in use. ENERGY: 426920 690.6425 2080.1119 1975.1779 111.6979 -206411.5472 18180.7306 119.1520 0.0000 34082.4054 -149171.6288 297.6501 -183254.0342 -149085.7856 299.4250 178.1417 209.9108 556858.4034 28.0452 28.1331 PRESSURE: 426960 -0.934384 116.477 -68.8984 141.188 35.7373 -261.134 -72.4608 -50.7418 -176.635 GPRESSURE: 426960 33.3231 161.125 -1.23093 91.9162 70.6225 -264.834 -164.374 -19.8481 -136.99 PRESSAVG: 426960 -8.65901 50.8069 -80.3775 51.96 29.9345 -278.18 -102.926 -133.185 -118.211 GPRESSAVG: 426960 -13.0164 60.6539 -75.1485 42.3682 32.7623 -275.922 -100.2 -144.309 -117.118 TIMING: 426960 CPU: 1291.66, 0.00287568/step Wall: 1291.66, 0.00287568/step, 0.0583444 hours remaining, 208.816406 MB of memory in use. ENERGY: 426960 743.7242 2103.3363 1975.4903 117.5753 -206224.3862 17951.7681 118.1823 0.0000 34059.7302 -149154.5796 297.4521 -183214.3098 -149063.4008 298.3721 -47.2773 -11.0146 556480.2767 -32.3118 -32.4573 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 427000 WRITING COORDINATES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 427000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 427000 209.428 54.4807 136.412 96.0607 112.494 -334.18 122.613 -153.462 107.933 GPRESSURE: 427000 282.621 94.9711 110.492 42.5307 121.096 -490.645 75.0078 -100.975 130.516 PRESSAVG: 427000 158.167 -75.1007 86.0133 -45.6714 -34.2698 -312.562 68.3346 -94.873 -97.1064 GPRESSAVG: 427000 164.724 -80.1684 85.6061 -38.3919 -33.0551 -315.45 68.7526 -92.4154 -103.874 TIMING: 427000 CPU: 1291.81, 0.00394678/step Wall: 1291.81, 0.00394678/step, 0.0800319 hours remaining, 208.816406 MB of memory in use. ENERGY: 427000 683.3272 2092.8520 1990.3485 129.8112 -206391.3662 18073.6433 115.0994 0.0000 34141.1289 -149165.1557 298.1630 -183306.2846 -149076.4528 298.3084 143.2850 178.0775 556513.9054 8.9301 9.2651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 427000 PRESSURE: 427040 222.214 -11.8318 -32.7521 16.7545 44.067 11.7682 -23.3283 81.1128 -36.0873 GPRESSURE: 427040 247.737 36.9853 -10.7443 -37.8679 -24.7673 -49.8151 -51.338 43.9395 104.921 PRESSAVG: 427040 117.108 -46.3209 -9.89688 -9.39127 58.4531 -136.073 -5.88358 -14.7533 21.9756 GPRESSAVG: 427040 117.881 -51.2457 -8.488 -3.04842 58.9326 -143.462 0.642962 -12.4156 20.7421 TIMING: 427040 CPU: 1291.93, 0.0029396/step Wall: 1291.93, 0.0029396/step, 0.059576 hours remaining, 208.816406 MB of memory in use. ENERGY: 427040 725.2468 2047.7337 1998.9867 112.2185 -206276.0225 17895.2631 109.2217 0.0000 34199.2944 -149188.0576 298.6709 -183387.3520 -149094.2441 298.4817 76.7311 109.2969 556196.0418 65.8456 65.8518 PRESSURE: 427080 -107.239 117.308 96.6009 131.82 -50.9547 -116.91 128.017 -104.304 -64.8563 GPRESSURE: 427080 -40.3947 122.736 94.3813 122.547 -65.1401 -93.6045 136.222 -164.927 -17.4615 PRESSAVG: 427080 -4.0402 63.7672 30.2347 77.6741 19.1121 -60.3561 49.2392 -47.1897 -128.56 GPRESSAVG: 427080 -5.23888 61.9002 29.9002 80.6528 16.4435 -49.8521 40.5812 -45.2777 -123.964 TIMING: 427080 CPU: 1292.05, 0.00287542/step Wall: 1292.05, 0.00287542/step, 0.0582433 hours remaining, 208.816406 MB of memory in use. ENERGY: 427080 730.0068 2057.8604 1961.7120 123.3045 -206310.5032 17949.4864 107.4866 0.0000 34192.1432 -149188.5033 298.6085 -183380.6465 -149098.7914 298.5813 -74.3499 -40.9988 556892.2893 -37.8293 -37.5865 PRESSURE: 427120 98.1118 145.006 -51.3282 86.9691 -248.068 -150.307 45.9845 -92.3348 -233.44 GPRESSURE: 427120 157.475 149.092 -88.4922 104.951 -253.316 -150.628 70.5881 -133.715 -185.531 PRESSAVG: 427120 95.6616 25.6208 -52.2433 11.1026 8.73736 -95.5351 7.77164 -47.6639 39.8255 GPRESSAVG: 427120 96.2708 38.3232 -52.2785 4.9964 10.9273 -100.078 7.22211 -45.6187 37.6744 TIMING: 427120 CPU: 1292.16, 0.00287074/step Wall: 1292.16, 0.00287074/step, 0.0581166 hours remaining, 208.816406 MB of memory in use. ENERGY: 427120 717.8972 2029.4623 1989.4366 106.4809 -205954.8979 17772.2384 111.8570 0.0000 34056.3235 -149171.2019 297.4223 -183227.5255 -149075.5816 298.1540 -127.7985 -93.7907 556737.6552 48.0748 48.2908 PRESSURE: 427160 -133.431 49.5752 -106.998 50.7831 -221.96 72.6449 -8.20468 91.8556 -129.806 GPRESSURE: 427160 -132.532 55.1037 -64.1196 75.283 -194.905 36.9435 -9.04185 88.1535 -47.3967 PRESSAVG: 427160 101.298 72.78 -115.432 33.4091 -8.16539 -55.513 -20.8601 -32.264 -108.083 GPRESSAVG: 427160 96.3311 59.2445 -108.828 39.9949 -0.0391009 -52.6032 -31.1499 -35.1626 -111.004 TIMING: 427160 CPU: 1292.28, 0.00289282/step Wall: 1292.28, 0.00289282/step, 0.0585313 hours remaining, 208.816406 MB of memory in use. ENERGY: 427160 730.7819 2074.8488 1951.1134 114.3340 -206308.2137 17718.4006 117.3220 0.0000 34357.0618 -149244.3512 300.0488 -183601.4130 -149147.0579 298.9529 -161.7324 -124.9447 555719.0911 -4.9834 -4.9038 PRESSURE: 427200 -182.392 173.769 68.0211 233.481 -205.334 -225.943 156.131 -117.866 -182.604 GPRESSURE: 427200 -119.626 61.9992 55.5684 274.655 -181.172 -234.195 113.293 -152.774 -184.265 PRESSAVG: 427200 59.9629 -9.60421 -109.283 20.1491 -112.559 -17.0123 -16.904 44.6191 -35.9671 GPRESSAVG: 427200 68.9603 -10.0386 -118.451 14.729 -117.783 -9.87125 -9.47261 31.0905 -41.2421 TIMING: 427200 CPU: 1292.39, 0.00290126/step Wall: 1292.39, 0.00290126/step, 0.0586699 hours remaining, 208.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 427200 741.4067 2050.3965 1976.0762 103.6180 -206002.5672 17542.0793 115.2866 0.0000 34191.0221 -149282.6817 298.5987 -183473.7038 -149185.0906 299.5253 -190.1097 -161.6878 556132.2714 -29.5211 -30.0215 PRESSURE: 427240 86.1219 -23.5159 -139.804 58.3327 -230.182 -167.82 -121.479 -58.5113 113.633 GPRESSURE: 427240 135.938 52.3763 -119.496 59.9326 -225.597 -104.835 -37.1652 -45.1267 148.397 PRESSAVG: 427240 163.463 -74.5297 -61.9726 9.65048 -2.68343 -89.9871 12.1891 25.3019 -44.3428 GPRESSAVG: 427240 152.259 -72.8892 -52.3458 11.1264 -1.21727 -97.6521 14.6317 33.4572 -34.0251 TIMING: 427240 CPU: 1292.51, 0.0029044/step Wall: 1292.51, 0.0029044/step, 0.0587012 hours remaining, 208.816406 MB of memory in use. ENERGY: 427240 751.5584 2074.3822 1981.0311 119.8843 -206443.0950 17838.4298 105.1564 0.0000 34254.2746 -149318.3782 299.1511 -183572.6528 -149223.4308 298.8473 -10.1424 19.5794 555739.2219 38.8121 39.0056 PRESSURE: 427280 138.85 -103.354 192.303 -48.92 -151.613 65.5549 141.643 79.1465 -196.155 GPRESSURE: 427280 58.2976 -81.7829 147.999 -44.4688 -60.8186 93.4209 45.3717 107.14 -111.63 PRESSAVG: 427280 128.832 -66.271 159.99 8.09395 -31.0194 -105.284 126.951 -43.3297 -81.3316 GPRESSAVG: 427280 135.183 -65.0743 152.437 10.3926 -33.5513 -104.763 132.541 -40.0361 -84.7369 TIMING: 427280 CPU: 1292.63, 0.00293353/step Wall: 1292.63, 0.00293353/step, 0.0592573 hours remaining, 208.816406 MB of memory in use. ENERGY: 427280 732.3516 2044.7795 1966.8802 105.2028 -206387.7704 17858.2436 110.3937 0.0000 34312.7014 -149257.2176 299.6614 -183569.9190 -149164.9501 299.1337 -69.6394 -38.0502 556474.9063 5.4935 5.6316 PRESSURE: 427320 124.291 -27.561 22.0448 -47.0041 -115.832 11.0814 -45.2872 14.6017 -73.9337 GPRESSURE: 427320 84.8444 92.097 -55.6768 -91.7969 -74.9657 -37.7945 27.0922 49.3439 9.02656 PRESSAVG: 427320 117.769 -59.9503 200.132 -52.8002 -23.3119 82.441 146.378 80.0428 -24.7132 GPRESSAVG: 427320 118.246 -49.0689 200.007 -52.7388 -24.392 83.8428 144.731 86.6272 -25.0474 TIMING: 427320 CPU: 1292.74, 0.00293174/step Wall: 1292.74, 0.00293175/step, 0.0591887 hours remaining, 208.816406 MB of memory in use. ENERGY: 427320 735.5561 2055.7411 1992.1524 106.3083 -206330.0870 17957.4452 116.5349 0.0000 34179.6274 -149186.7217 298.4992 -183366.3491 -149091.7473 299.2782 -21.8250 6.3018 556670.7282 23.2481 22.9356 PRESSURE: 427360 33.0953 98.1615 293.669 22.452 26.4251 260.164 195.575 200.208 -140.831 GPRESSURE: 427360 76.695 87.791 201.258 8.88093 30.1605 297.065 254.653 211.858 -93.2547 PRESSAVG: 427360 67.543 88.4486 175.241 36.8622 47.0858 172.318 91.0542 150.678 -75.3296 GPRESSAVG: 427360 75.4449 81.5496 184.45 28.8252 38.1513 176.811 90.7379 143.915 -75.967 TIMING: 427360 CPU: 1292.86, 0.00292164/step Wall: 1292.86, 0.00292164/step, 0.0589523 hours remaining, 208.816406 MB of memory in use. ENERGY: 427360 740.2233 2018.6902 1962.6595 107.0617 -206017.7805 17672.3507 116.0543 0.0000 34163.8046 -149236.9362 298.3610 -183400.7408 -149148.2944 298.6240 -27.1034 4.5336 556453.9874 13.0997 12.5431 PRESSURE: 427400 95.871 45.3514 11.6822 32.8897 -15.9463 103.874 -60.3257 80.7655 -119.708 GPRESSURE: 427400 50.8983 12.3787 -61.33 49.8223 46.7681 122.743 37.9763 43.2272 -45.6469 PRESSAVG: 427400 -61.3766 63.4454 89.4454 16.5572 69.0431 139.981 6.27391 78.137 -73.0302 GPRESSAVG: 427400 -69.1168 52.2574 84.3483 21.2179 74.8854 133.187 10.9253 75.793 -72.493 TIMING: 427400 CPU: 1292.98, 0.00294055/step Wall: 1292.98, 0.00294054/step, 0.0593009 hours remaining, 208.816406 MB of memory in use. ENERGY: 427400 761.4082 2056.7475 1989.5576 118.7544 -206027.0717 17635.5875 111.7288 0.0000 34104.5296 -149248.7581 297.8433 -183353.2877 -149157.4207 298.4613 -13.2612 17.3398 556506.1088 -21.7879 -22.2415 PRESSURE: 427440 84.3166 106.782 -0.244112 64.0465 -113.08 144.565 -55.0629 108.957 -62.1299 GPRESSURE: 427440 129.885 190.331 58.1278 3.12198 -97.7779 186.182 20.9552 -4.07644 -32.6036 PRESSAVG: 427440 145.689 32.3545 25.8566 10.415 -45.6332 82.8337 -40.8184 72.4277 -70.5825 GPRESSAVG: 427440 149.316 37.5663 27.5885 19.3064 -50.9103 81.4678 -44.9638 66.1898 -68.7666 TIMING: 427440 CPU: 1293.09, 0.00289191/step Wall: 1293.09, 0.00289191/step, 0.058288 hours remaining, 208.816406 MB of memory in use. ENERGY: 427440 732.3416 2065.6382 1959.7387 106.6255 -205870.3256 17677.3072 121.6164 0.0000 34012.1792 -149194.8788 297.0368 -183207.0580 -149103.5424 298.9261 -30.2979 -0.1656 556506.7956 9.8244 9.8798 PRESSURE: 427480 -89.5072 -1.79122 -55.1032 -17.1626 -380.273 32.2851 -107.898 -65.2882 -383.683 GPRESSURE: 427480 -86.205 -28.0592 -78.6755 -23.0361 -333.011 103.86 -123.974 -163.193 -346.242 PRESSAVG: 427480 -11.9421 88.2457 -35.7891 51.8887 -0.683783 73.0073 -80.3535 20.8751 -117.096 GPRESSAVG: 427480 -25.253 94.9529 -31.9066 38.4876 6.56548 74.4078 -83.1945 28.2791 -111.518 TIMING: 427480 CPU: 1293.21, 0.0029216/step Wall: 1293.21, 0.0029216/step, 0.058854 hours remaining, 208.816406 MB of memory in use. ENERGY: 427480 758.8412 2101.1954 1983.2821 128.8407 -205747.3067 17446.0805 119.9974 0.0000 34113.2030 -149095.8664 297.9191 -183209.0694 -149005.5946 298.9398 -284.4877 -255.1526 556772.8975 -43.2405 -43.4019 PRESSURE: 427520 -91.4968 -284.447 -84.3761 -277.727 -37.025 78.686 -145.511 -24.4547 105.931 GPRESSURE: 427520 0.269247 -264.991 -3.33449 -322.741 -14.7197 153.707 -122.085 -60.7813 101.77 PRESSAVG: 427520 -55.2982 -140.089 -104.66 -134.212 -111.403 69.7802 -171.721 -41.7737 58.0297 GPRESSAVG: 427520 -47.3471 -137.581 -114.307 -131.215 -109.969 60.0911 -163.743 -36.2294 48.6672 TIMING: 427520 CPU: 1293.33, 0.00296391/step Wall: 1293.33, 0.00296391/step, 0.0596734 hours remaining, 208.816406 MB of memory in use. ENERGY: 427520 700.5272 2093.0924 1975.0132 117.5769 -206203.0917 17827.6658 120.3004 0.0000 34260.6921 -149108.2237 299.2071 -183368.9159 -149013.6588 299.1150 -7.5302 29.1067 555545.9682 -36.2239 -36.2164 PRESSURE: 427560 -228.736 -114.443 56.2785 -172.346 95.7337 111.638 -12.3487 100.974 220.012 GPRESSURE: 427560 -194.606 -144.481 19.2806 -240.06 123.368 120.2 -10.8074 146.39 254.309 PRESSAVG: 427560 -148.454 -5.88452 -46.1705 -43.8959 5.73213 66.1627 -115.058 4.53982 131.369 GPRESSAVG: 427560 -146.568 -14.1154 -45.0892 -44.064 8.68907 66.9475 -121.389 0.373308 126.225 TIMING: 427560 CPU: 1293.45, 0.00294873/step Wall: 1293.45, 0.00294873/step, 0.0593349 hours remaining, 208.816406 MB of memory in use. ENERGY: 427560 697.7234 2036.8375 1986.9597 111.4229 -206488.2411 17941.0326 119.8768 0.0000 34541.5671 -149052.8211 301.6601 -183594.3882 -148955.7131 299.5016 29.0031 61.0238 555565.0855 -3.7841 -3.8847 PRESSURE: 427600 180.308 42.8472 -3.54811 11.8561 127.759 -255.944 -57.889 -201.605 100.253 GPRESSURE: 427600 237.183 -3.26567 25.0754 -17.104 175.732 -268.158 -141.663 -221.53 102.307 PRESSAVG: 427600 -57.2729 -96.5138 110.886 -141.081 106.086 -122.09 52.0427 -93.0568 89.3871 GPRESSAVG: 427600 -63.4032 -94.6124 111.371 -142.075 110.387 -116.668 47.9552 -97.9944 90.6918 TIMING: 427600 CPU: 1293.56, 0.00294339/step Wall: 1293.56, 0.0029434/step, 0.059195 hours remaining, 208.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 427600 722.0042 2012.7207 1962.1696 100.9083 -206172.4274 17856.9400 114.4054 0.0000 34368.6606 -149034.6187 300.1501 -183403.2793 -148938.5289 299.9300 136.1070 171.7407 555472.4732 46.0667 45.8920 PRESSURE: 427640 -5.25219 -187.902 120.407 -209.118 -228.6 -82.1545 61.7693 -46.4395 325.179 GPRESSURE: 427640 33.5134 -149.231 203.321 -233.812 -129.037 -135.557 -1.1768 -78.8164 290.8 PRESSAVG: 427640 -185.419 -13.6532 104.703 -35.196 76.7044 -168.602 39.2337 -124.531 125.127 GPRESSAVG: 427640 -174.705 -10.6891 98.2518 -33.6316 66.4944 -165.62 43.403 -122.967 126.149 TIMING: 427640 CPU: 1293.68, 0.00296868/step Wall: 1293.68, 0.00296868/step, 0.0596705 hours remaining, 208.816406 MB of memory in use. ENERGY: 427640 766.2438 2023.1412 1972.6424 105.4714 -206570.8446 18041.5830 112.8776 0.0000 34479.2848 -149069.6004 301.1162 -183548.8853 -148978.3337 299.6961 30.4421 65.0920 555908.8176 5.4707 5.9794 PRESSURE: 427680 -271.645 -179.153 60.0511 -149.006 49.7238 -143.908 52.3948 -149.092 -149.175 GPRESSURE: 427680 -222.526 -132.23 34.7955 -152.405 37.7244 -198.545 2.03557 -81.6822 -104.477 PRESSAVG: 427680 82.5482 -151.06 80.3314 -149.804 -82.9082 -194.48 40.8181 -179.677 -9.28637 GPRESSAVG: 427680 78.3598 -159.66 78.6528 -142.194 -79.0213 -197.342 43.4777 -172.598 -10.099 TIMING: 427680 CPU: 1293.8, 0.00293967/step Wall: 1293.8, 0.00293967/step, 0.0590547 hours remaining, 208.816406 MB of memory in use. ENERGY: 427680 749.0367 2006.8280 2016.0152 110.2673 -205809.0670 17622.7641 112.7589 0.0000 34103.8482 -149087.5486 297.8374 -183191.3968 -148988.8310 298.5244 -123.6989 -96.4264 556298.1087 -3.2154 -3.5868 PRESSURE: 427720 7.74766 3.38278 -79.9933 41.5525 257.491 96.5754 -35.784 148.727 120.069 GPRESSURE: 427720 24.8707 3.13686 -34.8473 17.6791 289.742 95.2846 -52.5608 173.225 179.638 PRESSAVG: 427720 1.6515 -31.0555 24.934 10.632 -73.9467 22.5065 59.1835 54.1687 -62.9082 GPRESSAVG: 427720 0.672179 -19.1106 38.0992 1.52944 -76.6951 26.7923 47.4233 49.7559 -57.5653 TIMING: 427720 CPU: 1293.92, 0.00291243/step Wall: 1293.92, 0.00291243/step, 0.0584751 hours remaining, 208.816406 MB of memory in use. ENERGY: 427720 743.1424 2032.6744 1966.9602 116.3714 -206241.0780 18049.6466 107.1911 0.0000 34121.3825 -149103.7095 297.9905 -183225.0920 -149000.8458 297.5459 128.4359 164.7501 556343.6154 -45.0678 -44.5294 PRESSURE: 427760 -2.42577 -20.0464 -85.9278 17.0915 464.007 -10.3239 -41.0683 3.00183 407.01 GPRESSURE: 427760 33.1372 -78.5796 -42.3697 67.5545 485.58 -46.0347 -44.8346 -11.7729 444.694 PRESSAVG: 427760 4.08079 -24.1452 -46.4745 18.7267 89.6693 85.2328 -11.5787 117.395 -55.8309 GPRESSAVG: 427760 4.8502 -37.2263 -52.2982 25.5046 88.353 82.0955 -4.81552 117.382 -55.4097 TIMING: 427760 CPU: 1294.03, 0.0028876/step Wall: 1294.03, 0.0028876/step, 0.0579444 hours remaining, 208.816406 MB of memory in use. ENERGY: 427760 702.0690 2061.9795 1966.6527 101.9024 -206497.8516 18132.5925 114.8707 0.0000 34338.7001 -149079.0846 299.8884 -183417.7847 -148978.6819 298.0895 289.5306 321.1368 556323.3838 12.6397 12.5978 PRESSURE: 427800 85.997 -285.474 -52.9668 -258.381 -99.1156 353.074 102.753 294.34 212.886 GPRESSURE: 427800 115.478 -288.23 -176.865 -279.168 -35.9799 326.553 235.594 253.596 226.471 PRESSAVG: 427800 -36.9195 -83.5483 -193.019 -57.8767 -26.9762 114.419 -85.116 102.789 136.388 GPRESSAVG: 427800 -32.2984 -66.5784 -192.51 -73.3867 -31.5045 113.111 -82.1542 104.019 136.66 TIMING: 427800 CPU: 1294.15, 0.00291665/step Wall: 1294.15, 0.00291665/step, 0.058495 hours remaining, 208.816406 MB of memory in use. ENERGY: 427800 722.1027 2036.0471 1965.9559 117.4499 -205924.5184 17721.3004 105.6283 0.0000 34134.8594 -149121.1748 298.1082 -183256.0341 -149024.1508 298.3719 66.5890 101.9898 557102.5328 24.1642 24.2856 PRESSURE: 427840 -85.4916 -77.8341 -273.644 -14.0912 26.7049 252.572 -139.686 104.098 25.3431 GPRESSURE: 427840 -79.9676 -42.3841 -286.304 58.932 31.8628 312.279 -155.332 82.6843 118.166 PRESSAVG: 427840 -33.9215 -98.3077 -163.731 -54.2306 -20.579 260.798 7.81091 153.177 81.5699 GPRESSAVG: 427840 -39.1747 -106.677 -161.332 -38.4029 -11.5805 263.549 0.336174 150.473 78.638 TIMING: 427840 CPU: 1294.27, 0.00291388/step Wall: 1294.27, 0.00291387/step, 0.058407 hours remaining, 208.816406 MB of memory in use. ENERGY: 427840 734.0142 2037.7784 1969.9063 108.0951 -205802.6723 17568.4781 109.0974 0.0000 34182.0644 -149093.2382 298.5205 -183275.3026 -148997.4975 298.3440 -11.1479 23.3537 556169.5113 9.0231 9.2943 PRESSURE: 427880 -173.338 -67.989 81.6554 -31.3436 49.9721 99.5671 107.197 -100.657 60.3536 GPRESSURE: 427880 -152.478 -55.4608 31.8345 40.8069 86.2043 180.832 119.621 -182.153 102.367 PRESSAVG: 427880 -6.21726 -29.3502 -122.872 31.2301 -111.732 259.779 -50.069 72.0731 94.0427 GPRESSAVG: 427880 -3.93955 -27.0978 -124.372 30.4823 -112.74 263.249 -40.2555 75.2556 91.4202 TIMING: 427880 CPU: 1294.38, 0.00293245/step Wall: 1294.38, 0.00293245/step, 0.0587468 hours remaining, 208.816406 MB of memory in use. ENERGY: 427880 714.8649 2020.6806 1973.7171 104.9758 -205902.4775 17667.5778 118.0963 0.0000 34187.3475 -149115.2175 298.5666 -183302.5650 -149014.6271 298.6887 -21.0042 12.0308 556563.1822 -7.9687 -8.4197 PRESSURE: 427920 264.138 -85.8817 123.729 -103.864 -76.928 80.3602 104.564 10.8618 61.3853 GPRESSURE: 427920 272.071 -7.18325 136.299 -120.617 -53.5732 79.5573 100.265 -13.3202 122.556 PRESSAVG: 427920 80.244 -18.8731 13.603 -9.03919 -77.8452 75.2369 5.9828 -53.7609 47.8116 GPRESSAVG: 427920 75.2413 -24.962 14.6235 -19.6582 -74.4935 65.5569 2.04145 -45.4218 50.4548 TIMING: 427920 CPU: 1294.5, 0.0029312/step Wall: 1294.5, 0.0029312/step, 0.0586891 hours remaining, 208.816406 MB of memory in use. ENERGY: 427920 710.9890 2019.8107 2000.5288 122.1531 -206101.9083 17937.8522 109.3002 0.0000 34174.5401 -149026.7342 298.4548 -183201.2743 -148935.6092 298.0726 82.8652 113.6849 557322.7552 16.7368 17.0675 PRESSURE: 427960 -232.151 48.6657 -44.5217 -32.3254 -142.046 190.129 -86.604 189.275 70.1641 GPRESSURE: 427960 -205.531 96.2452 -123.733 -10.6709 -137.394 192.957 -19.3761 144.571 136.92 PRESSAVG: 427960 38.9164 -43.7249 -35.1068 -101.6 -8.87756 80.0382 -81.0916 43.0046 -17.1753 GPRESSAVG: 427960 38.6096 -46.0154 -32.6012 -89.967 -13.8772 76.8783 -80.1316 31.4189 -12.2445 TIMING: 427960 CPU: 1294.62, 0.00291992/step Wall: 1294.62, 0.00291992/step, 0.0584308 hours remaining, 208.816406 MB of memory in use. ENERGY: 427960 721.2475 2043.8724 2008.1143 119.6841 -205794.9619 17683.0588 106.2334 0.0000 34001.7680 -149110.9833 296.9459 -183112.7513 -149019.5328 298.0327 -101.3444 -68.6682 557159.4271 4.2879 4.1626 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 428000 WRITING COORDINATES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 428000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 428000 -129.934 -19.066 12.8689 -57.1548 -167.045 -17.9038 -60.1784 -71.4828 -115.264 GPRESSURE: 428000 -172.839 55.2688 64.0922 -95.9417 -94.0624 13.8425 -101.883 -27.5282 -49.3648 PRESSAVG: 428000 -139.691 114.251 33.1767 56.4815 57.3726 17.0101 -21.8388 -6.88872 -41.159 GPRESSAVG: 428000 -140.173 113.492 27.8857 60.2182 57.8817 29.8003 -28.3529 -9.00711 -39.8565 TIMING: 428000 CPU: 1294.77, 0.0038136/step Wall: 1294.77, 0.00381359/step, 0.0762719 hours remaining, 208.816406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 428000 710.6267 2035.2517 1992.5754 117.3348 -205906.5628 17458.2073 111.4387 0.0000 34359.8672 -149121.2610 300.0733 -183481.1282 -149026.4725 298.7041 -137.4145 -105.4221 556858.9623 -41.1592 -40.7160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 428000 PRESSURE: 428040 -13.5667 -45.5868 29.9606 -24.9537 -99.3448 11.1287 -40.6051 -111.354 2.6512 GPRESSURE: 428040 -4.00561 -79.6354 -58.1941 -143.321 -31.8602 -38.3044 -9.02535 -163.354 27.7788 PRESSAVG: 428040 -10.6908 -21.9968 63.9035 -33.1814 -38.5743 5.08858 -0.154158 -80.1822 81.2759 GPRESSAVG: 428040 -3.39331 -15.8752 75.0574 -35.8937 -42.5491 -3.77869 -7.90119 -73.3586 77.1086 TIMING: 428040 CPU: 1294.89, 0.00299191/step Wall: 1294.89, 0.00299191/step, 0.0598049 hours remaining, 208.816406 MB of memory in use. ENERGY: 428040 728.0448 2042.7582 1983.3534 117.5553 -206295.5466 17846.4871 114.9662 0.0000 34390.3077 -149072.0739 300.3391 -183462.3816 -148979.8714 299.6591 -36.7534 -2.6957 555372.1176 10.6703 10.3888 PRESSURE: 428080 65.1159 -216.141 -191.666 -144.694 -81.2661 9.02583 -246.154 -62.6627 -63.137 GPRESSURE: 428080 86.5866 -185.463 -281.406 -149.804 5.2139 3.12853 -222.998 -127.379 -64.0471 PRESSAVG: 428080 -43.141 -49.2567 39.7808 4.32216 120.645 -42.5657 -30.3745 -128.006 -17.808 GPRESSAVG: 428080 -48.466 -57.5347 33.4879 7.24266 122.535 -45.114 -23.367 -123.928 -14.5803 TIMING: 428080 CPU: 1295, 0.00288813/step Wall: 1295, 0.00288813/step, 0.0576984 hours remaining, 208.816406 MB of memory in use. ENERGY: 428080 708.4012 2070.6668 1985.1849 114.4726 -206278.2561 17781.2624 110.0199 0.0000 34521.1150 -148987.1334 301.4815 -183508.2484 -148887.7447 299.2339 -26.4291 9.2511 555166.7554 19.8985 19.8294 PRESSURE: 428120 146.084 11.7382 37.2107 69.9075 -100.513 54.0582 36.1071 2.67077 -180.761 GPRESSURE: 428120 213.47 26.0922 -7.3233 29.3818 -114.301 29.9595 79.9701 10.5703 -136.003 PRESSAVG: 428120 198.444 -30.2647 -8.88502 32.6948 -97.1788 95.7067 -38.7014 16.0655 -130.272 GPRESSAVG: 428120 202.617 -21.9047 -6.3957 25.3765 -102.229 100.831 -33.6863 7.37956 -128.764 TIMING: 428120 CPU: 1295.12, 0.00287468/step Wall: 1295.12, 0.00287468/step, 0.0573977 hours remaining, 208.816406 MB of memory in use. ENERGY: 428120 726.1810 2006.4829 1994.0122 115.2956 -206118.4110 17767.6402 106.0972 0.0000 34377.8231 -149024.8790 300.2301 -183402.7020 -148932.6244 300.2258 -45.0631 -12.2782 555317.4820 -9.6691 -9.4588 PRESSURE: 428160 361.3 113.633 238.824 170.591 -61.0908 -69.447 248.415 76.3732 -52.9402 GPRESSURE: 428160 412.947 126.087 226.674 229.481 -25.6011 -133.846 246.035 142.02 -54.327 PRESSAVG: 428160 146.834 -27.2412 -15.5745 34.0436 -85.4008 -45.7875 3.20397 3.4306 -112.422 GPRESSAVG: 428160 140.901 -41.635 -21.9597 41.2452 -81.0647 -38.2098 1.8123 8.97714 -111.22 TIMING: 428160 CPU: 1295.23, 0.00287129/step Wall: 1295.23, 0.00287128/step, 0.0572981 hours remaining, 208.816406 MB of memory in use. ENERGY: 428160 743.4723 2023.1168 1991.0602 113.8799 -206528.0171 18061.7908 112.4655 0.0000 34332.1104 -149150.1212 299.8309 -183482.2316 -149051.1120 299.9195 82.4230 111.0064 555253.9044 -16.9962 -17.1279 PRESSURE: 428200 6.84987 -103.536 127.138 -57.2992 185.021 -85.1554 81.9323 130.277 -59.3384 GPRESSURE: 428200 28.4363 -103.106 197.59 -105.12 213.374 -44.3567 42.1814 162.157 1.62543 PRESSAVG: 428200 119.014 -60.2935 44.6899 -0.245368 -45.6119 -66.2447 17.8371 120.526 22.2046 GPRESSAVG: 428200 128.427 -50.56 52.8762 -5.01081 -45.0359 -72.2558 14.1767 126.819 13.4189 TIMING: 428200 CPU: 1295.35, 0.00288479/step Wall: 1295.35, 0.00288479/step, 0.0575355 hours remaining, 208.816406 MB of memory in use. ENERGY: 428200 702.7387 2036.0574 1967.3007 109.0541 -206186.2683 17857.6141 111.9944 0.0000 34249.0145 -149152.4944 299.1052 -183401.5089 -149051.3683 300.1451 44.1775 81.1451 556275.7423 31.8689 32.2701 PRESSURE: 428240 -291.875 -136.046 -117.984 -122.105 -121.784 -138.684 -202.703 -21.9902 -232.122 GPRESSURE: 428240 -252.8 -162.401 -169.797 -31.5621 -86.7291 -277.598 -191.023 57.4194 -199.925 PRESSAVG: 428240 18.9086 53.0975 2.90548 78.4119 33.6345 -113.178 -68.41 65.4997 -25.5606 GPRESSAVG: 428240 16.2879 47.9652 -4.48124 89.9126 33.7289 -119.826 -61.6853 67.0147 -22.9174 TIMING: 428240 CPU: 1295.47, 0.00293624/step Wall: 1295.47, 0.00293624/step, 0.0585291 hours remaining, 208.816406 MB of memory in use. ENERGY: 428240 743.3607 2030.6444 1972.8371 136.1474 -205877.1673 17524.5603 112.7512 0.0000 34081.6332 -149275.2330 297.6434 -183356.8662 -149178.9054 298.3611 -215.2606 -179.8179 558093.9806 8.9942 9.0331 PRESSURE: 428280 -181.956 245.696 -37.8053 212.074 15.6815 203.866 -125.13 147.45 177.059 GPRESSURE: 428280 -107.56 187.051 75.1608 206.668 76.4825 232.492 -208.583 176.849 141.179 PRESSAVG: 428280 -139.078 -104.582 15.9252 -111.259 -16.3338 61.8678 -80.0801 101.422 39.3756 GPRESSAVG: 428280 -141.152 -107.458 7.73145 -120.45 -16.5659 67.4215 -68.5238 96.9504 42.4546 TIMING: 428280 CPU: 1295.59, 0.00294435/step Wall: 1295.59, 0.00294435/step, 0.058658 hours remaining, 208.816406 MB of memory in use. ENERGY: 428280 733.9970 2025.3343 1983.5402 123.1429 -206028.4169 17728.1256 105.0145 0.0000 34084.7135 -149244.5489 297.6703 -183329.2625 -149151.4048 297.8485 3.5948 36.7002 556887.7961 -38.6788 -38.4209 LDB: ============= START OF LOAD BALANCING ============== 1299 LDB: ============== END OF LOAD BALANCING =============== 1299 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1299 PRESSURE: 428320 -414.59 37.9164 -84.2952 4.70438 -28.7222 125.627 -43.8321 -71.5233 -62.9174 GPRESSURE: 428320 -388.975 -4.76107 -174.547 6.38709 56.2236 134.842 26.2137 -87.9589 -70.1317 PRESSAVG: 428320 -86.7956 54.6523 -72.34 15.4874 81.3034 208.586 -74.2508 59.475 -24.1351 GPRESSAVG: 428320 -84.3267 58.8618 -64.5815 14.4002 80.0064 216.432 -83.2357 52.0698 -25.2664 TIMING: 428320 CPU: 1295.71, 0.00299831/step Wall: 1295.71, 0.00299831/step, 0.0596997 hours remaining, 208.539062 MB of memory in use. ENERGY: 428320 782.0537 2038.8629 1998.1024 116.2669 -206134.1328 17732.4622 119.0745 0.0000 34110.8523 -149236.4579 297.8986 -183347.3102 -149142.4909 298.1662 -168.7431 -134.2942 557114.8933 -9.8758 -9.8622 PRESSURE: 428360 -129.771 2.24651 -63.5114 19.9202 229.107 84.8146 2.35215 -70.3392 255.986 GPRESSURE: 428360 -62.9159 78.8981 -90.6056 98.2995 233.863 -7.97262 -26.2546 -29.9206 293.745 PRESSAVG: 428360 -219.348 -47.9636 -118.633 -52.1303 126.647 160.09 -62.7358 -25.4134 129.24 GPRESSAVG: 428360 -222.477 -40.3998 -115.018 -44.2452 132.117 146.403 -65.4337 -23.2267 125.8 TIMING: 428360 CPU: 1295.82, 0.00292244/step Wall: 1295.82, 0.00292244/step, 0.0581566 hours remaining, 208.609375 MB of memory in use. ENERGY: 428360 713.8783 2053.5343 1998.5938 116.3261 -206473.3949 18082.2708 123.0107 0.0000 34102.7206 -149283.0603 297.8275 -183385.7809 -149192.0658 298.3416 118.4407 154.8972 556649.3218 12.1798 11.8135 LDB: ============= START OF LOAD BALANCING ============== 1299.29 LDB: Largest compute 4820 load 0.028683 is 24.3% of average load 0.117923 LDB: Average compute 0.001716 is 1.5% of average load 0.117923 LDB: TIME 1299.29 LOAD: AVG 0.117923 MAX 0.160461 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.609 MB LDB: TIME 1299.29 LOAD: AVG 0.117923 MAX 0.160461 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: TIME 1299.29 LOAD: AVG 0.117923 MAX 0.160461 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1299.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1299.3 PRESSURE: 428400 -147.517 52.5591 -178.246 74.549 -158.838 124.572 -92.8983 117.35 -161.092 GPRESSURE: 428400 -126.6 111.957 -139.011 85.9569 -109.28 118.863 -109.262 137.327 -136.809 PRESSAVG: 428400 -92.5401 58.9537 -88.0543 82.0124 152.514 39.0977 -30.9473 -44.3282 -27.7227 GPRESSAVG: 428400 -91.9884 58.3463 -95.3971 84.4727 154.503 51.8398 -30.2401 -46.6545 -29.8601 TIMING: 428400 CPU: 1295.95, 0.00314246/step Wall: 1295.95, 0.00314246/step, 0.0625 hours remaining, 206.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 428400 739.2934 2061.4346 1982.8627 107.1915 -206398.3399 17845.9589 116.7047 0.0000 34324.8929 -149220.0012 299.7678 -183544.8941 -149123.2417 298.2789 -155.8160 -124.2298 557489.1723 10.7503 10.8849 PRESSURE: 428440 -377.136 12.5137 46.1527 -15.4936 -30.642 -28.6543 106.113 37.5071 89.5534 GPRESSURE: 428440 -310.986 6.23138 15.6273 -70.3825 -12.6171 -82.9278 110.952 60.3838 90.0286 PRESSAVG: 428440 -145.42 108.931 -77.7132 104.913 150.2 26.1545 -4.31105 73.8279 63.0137 GPRESSAVG: 428440 -144.122 101.516 -71.9118 92.7203 143.421 20.6773 -7.956 76.1021 67.1444 TIMING: 428440 CPU: 1296.06, 0.00288298/step Wall: 1296.06, 0.00288298/step, 0.0573072 hours remaining, 206.558594 MB of memory in use. ENERGY: 428440 722.3616 2046.6481 1998.2126 129.1718 -206549.1379 17943.1754 103.9038 0.0000 34337.4172 -149268.2475 299.8772 -183605.6646 -149179.6128 298.9520 -106.0749 -77.8580 557643.6780 22.5980 22.1478 PRESSURE: 428480 -92.8817 -24.1432 -443.796 -65.0012 -181.877 -109.032 -310.863 -97.2218 -192.59 GPRESSURE: 428480 -122.402 -47.1865 -378.935 -64.7768 -116.504 -66.5181 -305.541 -98.852 -133.487 PRESSAVG: 428480 77.0372 39.3997 -56.5755 -3.67611 -28.3489 -10.561 34.1809 35.6573 -109.338 GPRESSAVG: 428480 75.1344 49.7765 -57.7098 0.104361 -32.6572 -0.152656 31.5588 35.7431 -104.705 TIMING: 428480 CPU: 1296.18, 0.00291992/step Wall: 1296.18, 0.00291992/step, 0.058009 hours remaining, 206.558594 MB of memory in use. ENERGY: 428480 748.1103 2031.1450 2005.0860 106.4587 -206508.7069 17949.9124 109.9304 0.0000 34248.3734 -149309.6908 299.0996 -183558.0642 -149218.0020 299.5377 -155.7829 -124.1310 557432.4520 -20.2167 -20.7425 PRESSURE: 428520 -265.938 255.735 151.411 252.825 -285.463 94.3582 155.454 88.1163 -56.0891 GPRESSURE: 428520 -225.603 236.234 143.628 115.595 -242.842 49.4086 144.832 150.356 -44.6855 PRESSAVG: 428520 -24.399 48.3806 -187.543 23.2683 36.4444 -11.2291 -108.341 -13.1962 35.4175 GPRESSAVG: 428520 -26.4715 42.1357 -194.148 17.9532 45.1461 -17.1322 -101.553 -32.0352 27.6645 TIMING: 428520 CPU: 1296.3, 0.00292845/step Wall: 1296.3, 0.00292845/step, 0.0581459 hours remaining, 206.558594 MB of memory in use. ENERGY: 428520 764.3563 2021.6082 1977.7327 110.1228 -206164.3500 17730.1719 113.0434 0.0000 34154.5210 -149292.7937 298.2799 -183447.3147 -149200.9618 298.7543 -202.4966 -171.0434 557420.2734 15.8209 15.4463 PRESSURE: 428560 -42.7713 -1.09199 56.9672 14.8288 16.4203 -134.362 7.18283 -98.778 226.911 GPRESSURE: 428560 30.3094 32.7089 121.703 8.55863 46.9783 -115.379 -33.8004 -62.3368 217.577 PRESSAVG: 428560 9.53125 122.751 113.389 123.069 -34.0668 -22.9892 88.188 5.62545 62.7365 GPRESSAVG: 428560 13.0356 119.151 116.424 125.605 -36.4365 -30.8763 89.9091 19.2065 61.3418 TIMING: 428560 CPU: 1296.41, 0.00290488/step Wall: 1296.41, 0.00290488/step, 0.0576458 hours remaining, 206.558594 MB of memory in use. ENERGY: 428560 752.5133 2080.0746 2002.3607 115.1380 -206737.2390 18073.5467 106.2108 0.0000 34335.8023 -149271.5925 299.8631 -183607.3948 -149175.2372 299.2422 66.8532 98.2882 556561.9442 12.7337 12.6470 PRESSURE: 428600 -268.204 103.778 -68.0927 140.833 71.6402 -196.829 -162.68 -183.757 77.6066 GPRESSURE: 428600 -250.207 211.921 -18.924 95.2284 104.451 -196.4 -160.895 -78.2231 129.193 PRESSAVG: 428600 -208.696 -19.1825 83.372 11.7559 92.858 -82.5227 11.2793 -70.727 159.888 GPRESSAVG: 428600 -208.251 -17.5667 83.4195 10.034 90.6372 -79.2715 6.20093 -73.8791 161.472 TIMING: 428600 CPU: 1296.53, 0.00290657/step Wall: 1296.53, 0.00290657/step, 0.0576469 hours remaining, 206.558594 MB of memory in use. ENERGY: 428600 739.2204 2055.3179 1975.9481 101.4950 -206619.7892 17864.7384 113.2955 0.0000 34465.5230 -149304.2507 300.9960 -183769.7737 -149204.2589 298.7685 -39.6523 -5.5211 556992.9470 14.6834 14.6195 PRESSURE: 428640 -300.22 -57.0427 107.003 -1.38506 -151.636 15.025 14.8505 3.97588 -330.938 GPRESSURE: 428640 -260.43 14.3998 155.7 24.4802 -87.1616 -28.2654 27.4877 12.8176 -327.862 PRESSAVG: 428640 10.4443 23.6791 106.207 65.0411 62.9264 -69.0514 -6.36241 -72.7915 16.3812 GPRESSAVG: 428640 7.39794 25.395 112.446 70.5198 62.8943 -79.828 -3.81096 -60.7986 19.5909 TIMING: 428640 CPU: 1296.65, 0.0029254/step Wall: 1296.65, 0.0029254/step, 0.0579879 hours remaining, 206.558594 MB of memory in use. ENERGY: 428640 721.2813 1998.7388 1978.1449 109.0120 -206224.8293 17697.5033 115.1303 0.0000 34270.2766 -149334.7421 299.2908 -183605.0187 -149235.0057 298.6816 -260.9315 -225.1513 557655.9810 29.9173 29.9610 PRESSURE: 428680 -138.404 -152.468 97.3404 -19.4236 153.118 -154.917 73.7407 -103.836 -28.8811 GPRESSURE: 428680 -98.2469 -15.7179 116.432 -24.4083 158.699 -44.8282 89.0142 -150.661 23.4117 PRESSAVG: 428680 -15.5363 -31.1193 -33.515 75.194 39.3585 32.0229 -83.0082 47.2008 33.1598 GPRESSAVG: 428680 -16.3192 -39.9622 -39.6113 78.0201 38.1305 44.7809 -86.8312 40.5079 34.4146 TIMING: 428680 CPU: 1296.76, 0.00292767/step Wall: 1296.76, 0.00292767/step, 0.0580003 hours remaining, 206.558594 MB of memory in use. ENERGY: 428680 745.4073 2038.9171 1997.2061 110.3214 -206176.1671 17890.1827 121.1258 0.0000 34024.3172 -149248.6894 297.1428 -183273.0066 -149153.1318 298.5546 -4.7223 27.9547 557296.5626 18.9940 18.7420 PRESSURE: 428720 -176.218 -71.6161 -59.4768 64.5704 60.0587 138.996 -58.994 330.772 -167.361 GPRESSURE: 428720 -104.947 -44.98 -142.692 63.4127 51.0326 155.542 -31.9739 344.316 -129.801 PRESSAVG: 428720 -102.68 2.77869 85.9153 134.602 118.759 -40.117 74.7282 108 -33.5589 GPRESSAVG: 428720 -101.001 8.36242 97.8629 130.634 123.858 -34.9597 73.5349 107.49 -39.2197 TIMING: 428720 CPU: 1296.88, 0.00292417/step Wall: 1296.88, 0.00292417/step, 0.0578986 hours remaining, 206.558594 MB of memory in use. ENERGY: 428720 707.0971 2021.2876 1973.2077 113.4232 -205904.5452 17693.0193 107.0693 0.0000 34026.4731 -149262.9678 297.1617 -183289.4410 -149158.8993 297.4099 -94.5068 -61.2386 557592.2774 -5.8267 -5.4542 PRESSURE: 428760 -96.5038 -144.478 73.2956 -72.2199 -11.1741 -259.687 44.7177 -160.777 -43.1312 GPRESSURE: 428760 -57.2591 -145.435 128.416 -82.5922 -19.9469 -232.722 31.3255 -168.063 19.5487 PRESSAVG: 428760 -44.9009 -119.21 -4.12295 -13.0809 96.8172 -94.8404 -25.5687 72.2459 -9.39332 GPRESSAVG: 428760 -45.7183 -115.87 -9.70827 -13.7791 89.9116 -102.91 -25.8042 68.7593 -3.31949 TIMING: 428760 CPU: 1297, 0.00294693/step Wall: 1297, 0.00294693/step, 0.0583164 hours remaining, 206.558594 MB of memory in use. ENERGY: 428760 731.5402 2047.8470 2003.9537 115.7297 -206309.2270 17909.9427 105.6855 0.0000 34068.6972 -149325.8311 297.5304 -183394.5283 -149235.2736 298.1749 -50.2697 -19.2191 557708.8607 14.1743 13.6246 PRESSURE: 428800 -100.819 129.852 202.533 162.483 -374.734 121.953 200.886 147.355 -22.817 GPRESSURE: 428800 -70.8663 141.638 196.966 33.5679 -331.991 178.617 270.087 166.096 3.18492 PRESSAVG: 428800 -11.049 16.4064 118.409 64.4264 -145.324 -89.5614 101.943 -42.2925 146.056 GPRESSAVG: 428800 -10.5546 14.2908 122.35 59.5863 -139.856 -94.3977 110.218 -38.716 140.693 TIMING: 428800 CPU: 1297.12, 0.00293247/step Wall: 1297.12, 0.00293247/step, 0.0579977 hours remaining, 206.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 428800 712.3464 2058.9112 1976.9136 116.2386 -206320.4872 17845.7460 114.3433 0.0000 34208.0565 -149287.9315 298.7475 -183495.9881 -149190.0646 298.1315 -166.1235 -133.2240 558088.5256 -3.4391 -3.2391 PRESSURE: 428840 72.7993 -49.1263 139.574 -20.1448 -70.2844 -100.153 123.874 -137.028 113.319 GPRESSURE: 428840 114.314 -34.18 109.977 10.7977 -46.1352 -8.5483 174.207 -99.2979 144.743 PRESSAVG: 428840 63.8746 -45.0512 67.5031 -12.213 -129.756 23.5847 66.2002 12.532 42.0753 GPRESSAVG: 428840 63.5535 -38.6121 65.0495 -9.53631 -134.127 31.8219 58.8004 16.173 46.8797 TIMING: 428840 CPU: 1297.23, 0.00292156/step Wall: 1297.23, 0.00292156/step, 0.0577495 hours remaining, 206.558594 MB of memory in use. ENERGY: 428840 732.6133 2045.2149 1980.6433 110.4592 -206318.2197 17934.5019 113.6359 0.0000 33946.3254 -149454.8257 296.4617 -183401.1511 -149366.6397 298.3279 38.6112 70.9738 557375.9727 -7.9352 -7.8979 PRESSURE: 428880 -54.108 -14.5567 -31.2955 -9.86613 -147.015 -6.05452 -8.81463 -12.5131 332.003 GPRESSURE: 428880 37.7888 -76.3143 23.1746 59.5474 -115.638 26.5092 -95.7891 -93.7805 316.57 PRESSAVG: 428880 -79.3808 -46.366 98.3151 -31.7643 -69.6699 -41.0751 101.643 -57.4838 180.547 GPRESSAVG: 428880 -82.6641 -50.9451 98.371 -34.0015 -66.0898 -44.9068 100.676 -59.1381 182.246 TIMING: 428880 CPU: 1297.35, 0.00291063/step Wall: 1297.35, 0.00291063/step, 0.0575012 hours remaining, 206.703125 MB of memory in use. ENERGY: 428880 715.6621 2048.7872 2009.2863 120.7220 -206337.7688 17992.5755 110.7497 0.0000 33950.9096 -149389.0762 296.5017 -183339.9859 -149288.0563 297.8740 43.6268 79.5735 556601.3817 10.4987 11.1639 PRESSURE: 428920 -101.793 -152.163 -82.8132 -140.787 -226.074 146.887 -64.2306 147.976 -283.953 GPRESSURE: 428920 -107.785 -205.035 11.9808 -139.553 -201.845 9.88848 -178.015 160.313 -211.041 PRESSAVG: 428920 130.661 -96.984 -25.0451 -86.648 -142.683 -55.0733 -10.3313 -45.8371 81.9847 GPRESSAVG: 428920 134.159 -91.3499 -28.486 -88.3347 -147.143 -55.4213 -5.82984 -54.3514 82.5082 TIMING: 428920 CPU: 1297.47, 0.00290822/step Wall: 1297.47, 0.00290822/step, 0.0574212 hours remaining, 206.703125 MB of memory in use. ENERGY: 428920 750.6646 2051.7583 1977.0716 106.0618 -205925.5315 17563.4401 103.4445 0.0000 33949.1961 -149423.8946 296.4868 -183373.0907 -149333.3936 296.9625 -203.9400 -173.5570 557001.0938 23.3209 23.1748 PRESSURE: 428960 147.658 -142.725 59.206 -150.137 -154.545 100.076 87.466 35.9695 -290.99 GPRESSURE: 428960 110.819 -116.735 97.8222 -65.367 -63.26 34.9615 133.744 63.4044 -239.664 PRESSAVG: 428960 2.00517 -63.3661 -105.625 -59.3291 49.3494 97.3231 -83.8183 60.4088 -143.255 GPRESSAVG: 428960 3.60575 -67.3906 -97.5002 -52.2503 52.648 91.7001 -85.0616 75.0462 -147.897 TIMING: 428960 CPU: 1297.58, 0.00294637/step Wall: 1297.58, 0.00294637/step, 0.0581417 hours remaining, 206.703125 MB of memory in use. ENERGY: 428960 735.0149 2094.5831 1968.2609 121.4840 -206339.2651 17910.5873 111.0932 0.0000 34015.8939 -149382.3478 297.0693 -183398.2417 -149289.8382 297.5062 -99.2925 -64.0350 556593.7474 -30.6336 -30.5477 PRESSURE: 429000 12.2247 25.5238 -65.1436 -26.7969 94.3369 131.578 -26.0836 24.144 3.28602 GPRESSURE: 429000 -32.9221 -51.4389 -62.4887 28.3279 153.289 77.4259 -70.7123 91.3651 98.3612 PRESSAVG: 429000 -56.6696 13.3441 46.2276 -14.8282 205.287 135.635 73.1505 41.0371 50.1888 GPRESSAVG: 429000 -56.1605 6.66051 36.5292 -15.9231 203.236 129.204 72.9266 43.9323 52.449 TIMING: 429000 CPU: 1297.7, 0.00296792/step Wall: 1297.7, 0.00296792/step, 0.058534 hours remaining, 206.703125 MB of memory in use. ENERGY: 429000 760.1641 2083.6099 1984.4617 119.0970 -206758.5108 18030.6636 102.0742 0.0000 34335.1493 -149343.2909 299.8574 -183678.4403 -149249.3303 299.3757 36.6159 72.9095 555913.2270 66.2689 66.5080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 429000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 429000 WRITING COORDINATES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 429000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 429040 -263.813 134.445 -71.0192 2.73791 -165.412 127.901 67.9177 5.17448 -197.317 GPRESSURE: 429040 -223.281 183.554 -98.0335 39.4987 -135.192 216.751 76.3636 43.6235 -176.159 PRESSAVG: 429040 -42.1397 151.52 -115.959 58.0279 51.7935 134.039 -16.304 6.95147 -63.3566 GPRESSAVG: 429040 -48.3953 161.685 -119.722 59.7319 54.7299 145.711 -16.3944 -3.14189 -60.3554 TIMING: 429040 CPU: 1298.12, 0.0104669/step Wall: 1298.12, 0.0104669/step, 0.206314 hours remaining, 206.703125 MB of memory in use. ENERGY: 429040 751.1451 2035.8029 1970.9495 126.9143 -206204.1430 17620.1996 109.3734 0.0000 34182.9995 -149406.7587 298.5286 -183589.7582 -149312.9763 298.9843 -208.8473 -178.2111 556122.5077 -17.9009 -18.0069 PRESSURE: 429080 -356.882 72.8171 -145.581 -26.5601 -92.882 156.382 -31.2603 193.304 -324.735 GPRESSURE: 429080 -332.282 123.738 -201.804 37.6227 -126.652 267.981 55.1881 98.216 -219.157 PRESSAVG: 429080 -98.0305 195.257 -57.6535 68.8806 74.8344 37.8683 79.4067 -1.55767 -52.8694 GPRESSAVG: 429080 -91.7889 183.545 -55.9904 70.6118 70.1002 37.7878 74.9726 0.484123 -54.7595 TIMING: 429080 CPU: 1298.24, 0.00290615/step Wall: 1298.24, 0.00290615/step, 0.0572511 hours remaining, 206.703125 MB of memory in use. ENERGY: 429080 756.5685 2082.2889 1955.7764 108.3247 -205897.7798 17524.1821 122.3572 0.0000 33922.4353 -149425.8467 296.2531 -183348.2820 -149329.2142 298.0840 -258.1665 -226.0303 557392.0321 -25.3552 -25.4827 PRESSURE: 429120 49.2851 181.875 71.6699 61.0323 15.0794 -226.376 177.471 -133.892 -73.4494 GPRESSURE: 429120 60.5946 145.783 11.0117 40.688 37.4896 -228.741 240.898 -102.029 -6.0002 PRESSAVG: 429120 52.8149 154.237 -6.35296 36.7529 16.815 -81.0814 121.422 4.69508 -102.91 GPRESSAVG: 429120 51.872 153.168 -13.0774 28.4087 11.1482 -88.9978 131.47 19.6822 -96.4195 TIMING: 429120 CPU: 1298.35, 0.00291271/step Wall: 1298.35, 0.00291271/step, 0.0573481 hours remaining, 206.703125 MB of memory in use. ENERGY: 429120 729.2046 2054.8633 1986.9907 116.7241 -206460.7278 17843.0665 124.1934 0.0000 34277.2053 -149328.4799 299.3514 -183605.6852 -149242.9126 298.5049 -3.0283 30.6947 555860.5397 -11.0935 -11.1331 PRESSURE: 429160 20.4451 -36.3468 57.4369 -57.0735 179.874 118.861 43.8903 120.312 -69.1276 GPRESSURE: 429160 87.0381 -19.058 59.6958 -90.4373 189.727 256.687 19.9231 51.2175 -35.3484 PRESSAVG: 429160 86.5317 105.12 65.1483 33.9142 40.7322 -46.8 104.867 -18.3223 -41.4568 GPRESSAVG: 429160 83.0621 110.69 75.6932 36.0678 49.0446 -44.0912 99.4785 -33.6962 -45.8804 TIMING: 429160 CPU: 1298.47, 0.00291917/step Wall: 1298.47, 0.00291917/step, 0.0574427 hours remaining, 206.703125 MB of memory in use. ENERGY: 429160 710.7236 2103.4555 1959.8327 116.7566 -206264.9509 17965.3180 106.9644 0.0000 34087.1212 -149214.7788 297.6913 -183301.9000 -149127.7179 299.0887 43.7304 80.4722 556124.4244 28.6024 28.7421 PRESSURE: 429200 -51.2433 22.9193 98.6016 97.902 -409.265 -0.792718 -3.48653 -20.4088 202.856 GPRESSURE: 429200 30.8863 -24.9695 71.7892 21.8211 -374.487 -79.2679 -16.0775 22.3374 184.302 PRESSAVG: 429200 35.467 -29.2754 43.38 -6.23431 -149.859 84.5296 -21.9675 88.6098 173.808 GPRESSAVG: 429200 40.6483 -25.9941 51.757 -4.11139 -150.677 90.5489 -26.1149 92.9802 168.424 TIMING: 429200 CPU: 1298.59, 0.00293271/step Wall: 1298.59, 0.00293271/step, 0.0576767 hours remaining, 206.703125 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: 429200 756.0612 2083.2470 1966.8367 115.9319 -206071.6205 17874.5038 108.5915 0.0000 34005.3582 -149161.0902 296.9773 -183166.4484 -149069.3166 297.8852 -85.8839 -53.0995 556197.9249 19.8053 19.4651 PRESSURE: 429240 69.6101 -77.0062 26.1331 19.6707 -238.435 77.4775 -99.2227 -5.30854 31.9278 GPRESSURE: 429240 110.383 -15.2965 47.6351 -92.7985 -218.685 54.0459 -107.876 -20.5928 71.8587 PRESSAVG: 429240 -17.3224 -86.0304 65.8151 11.395 -105.116 46.2314 -43.9009 -11.4385 69.1926 GPRESSAVG: 429240 -19.4986 -88.2616 67.5946 8.28039 -101.486 45.8898 -41.478 -10.7939 67.1891 TIMING: 429240 CPU: 1298.7, 0.00288723/step Wall: 1298.7, 0.00288722/step, 0.05675 hours remaining, 206.703125 MB of memory in use. ENERGY: 429240 755.8682 2047.6013 1969.5339 114.5641 -205737.6156 17581.6884 115.4361 0.0000 34051.1411 -149101.7825 297.3771 -183152.9235 -149007.9276 298.2931 -45.6323 -12.1477 556189.4153 -17.7486 -17.9318 PRESSURE: 429280 -22.5632 -76.8826 11.7479 -72.5369 -275.903 -74.2207 -73.7505 -148.565 -133.507 GPRESSURE: 429280 -8.86982 -98.4143 -17.7652 -102.441 -206.538 6.7843 -58.178 -164.648 -113.253 PRESSAVG: 429280 164.429 -137.111 -5.59879 -87.5406 -203.362 125.654 -118.323 40.9246 222.879 GPRESSAVG: 429280 166.743 -129.61 -12.6193 -92.017 -200.895 126.259 -118.584 38.6498 219.077 TIMING: 429280 CPU: 1298.82, 0.00292791/step Wall: 1298.82, 0.00292791/step, 0.0575172 hours remaining, 206.703125 MB of memory in use. ENERGY: 429280 788.8463 2033.4230 1963.4956 120.5480 -206067.0698 17742.0034 131.7293 0.0000 34213.8487 -149073.1755 298.7980 -183287.0242 -148973.6104 298.4432 -143.9912 -109.5536 556793.8828 61.3152 61.6418 PRESSURE: 429320 -65.4319 22.0651 99.7521 -57.304 -227.664 -61.003 38.084 -37.0143 -98.1628 GPRESSURE: 429320 25.5818 20.1585 122.923 -128.286 -216.893 -55.8219 -8.42537 -19.8141 -98.7897 PRESSAVG: 429320 24.471 62.4019 115.289 19.5512 -155.752 -61.5934 44.1721 -79.0852 72.4558 GPRESSAVG: 429320 23.7333 62.7219 110.132 21.1684 -164.48 -59.2895 47.757 -79.6919 80.7581 TIMING: 429320 CPU: 1298.94, 0.00293127/step Wall: 1298.94, 0.00293127/step, 0.0575506 hours remaining, 206.703125 MB of memory in use. ENERGY: 429320 767.2038 2052.1506 1996.3563 116.1612 -206272.0188 17938.4589 140.6515 0.0000 34167.5609 -149093.4756 298.3938 -183261.0365 -149004.6486 299.7526 -130.4195 -96.7004 557556.4842 -19.6083 -19.9961 PRESSURE: 429360 8.35109 35.4142 -38.807 -64.8986 -22.1821 115.274 -38.7747 65.3933 247.25 GPRESSURE: 429360 33.804 74.9612 7.18205 -40.3598 2.61656 89.551 -85.9522 30.0271 280.99 PRESSAVG: 429360 23.2659 83.7684 -9.35671 -8.42044 -109.449 -78.7863 -48.8054 -98.2545 120.18 GPRESSAVG: 429360 20.9773 72.9269 -0.472469 3.58496 -106.742 -84.9897 -58.2435 -99.6185 120.538 TIMING: 429360 CPU: 1299.05, 0.00291968/step Wall: 1299.05, 0.00291968/step, 0.0572906 hours remaining, 206.703125 MB of memory in use. ENERGY: 429360 725.1802 2109.5337 1982.6055 113.9259 -206368.9470 17819.3370 127.5100 0.0000 34393.7845 -149097.0703 300.3695 -183490.8548 -148998.2182 299.0533 77.8064 105.8035 556332.5365 11.3322 11.5913 PRESSURE: 429400 39.2762 230.082 -152.261 102.184 -190.127 -64.962 -93.8516 -166.87 36.5162 GPRESSURE: 429400 121.405 191.523 -210.671 57.4439 -164.797 -43.1041 -24.2064 -101.506 24.3078 PRESSAVG: 429400 0.452896 127.879 -18.9153 15.1804 -113.969 65.5903 21.9589 -18.3836 132.303 GPRESSAVG: 429400 6.83365 137.948 -21.903 13.4192 -115.131 62.9237 33.5636 -14.2767 126.382 TIMING: 429400 CPU: 1299.17, 0.0029071/step Wall: 1299.17, 0.0029071/step, 0.0570115 hours remaining, 206.703125 MB of memory in use. ENERGY: 429400 733.5384 2068.1129 1981.9155 100.4767 -205722.7513 17666.8058 111.9775 0.0000 33982.2538 -149077.6707 296.7755 -183059.9245 -148985.6402 299.5790 -38.1115 -6.3613 557004.7046 6.2624 6.0283 PRESSURE: 429440 0.681993 110.119 27.6041 13.6464 -328.753 175.49 135.854 99.3113 256.938 GPRESSURE: 429440 36.4653 78.8991 39.177 0.341116 -301.122 120.945 66.5376 100.449 284.755 PRESSAVG: 429440 -55.8709 151.759 -129.424 38.4524 1.30164 91.409 -44.5995 11.6687 69.7363 GPRESSAVG: 429440 -62.585 143.479 -142.093 34.7476 -3.04787 101.674 -38.4011 2.88052 81.1807 TIMING: 429440 CPU: 1299.29, 0.00291137/step Wall: 1299.29, 0.00291137/step, 0.0570629 hours remaining, 206.703125 MB of memory in use. ENERGY: 429440 700.1430 2024.2493 1987.3252 121.2936 -205770.8041 17650.0392 109.5820 0.0000 34037.0348 -149141.1370 297.2539 -183178.1718 -149044.6786 298.0350 -23.7110 6.6995 557517.2418 5.0557 5.1826 PRESSURE: 429480 -188.85 -50.2923 87.3765 -142.834 -63.7578 213.251 108.675 117.57 -111.144 GPRESSURE: 429480 -187.814 -59.7723 71.473 -71.7194 7.79971 225.522 166.762 18.9451 -78.3255 PRESSAVG: 429480 -28.524 33.9564 -29.9535 -59.1754 -66.035 24.7415 38.1539 -56.1928 173.056 GPRESSAVG: 429480 -29.4469 23.091 -6.6525 -54.2132 -60.9607 19.8336 9.56623 -53.2666 168.085 TIMING: 429480 CPU: 1299.4, 0.00292452/step Wall: 1299.4, 0.00292452/step, 0.057288 hours remaining, 206.703125 MB of memory in use. ENERGY: 429480 711.5198 2068.0152 1988.8535 100.4167 -205520.7823 17438.0690 109.0001 0.0000 33962.5934 -149142.3145 296.6038 -183104.9078 -149045.8815 297.2980 -121.2506 -86.1134 557842.4526 26.1656 25.8924 PRESSURE: 429520 -123.338 109.294 -15.4467 106.234 -358.066 107.596 -77.2089 26.4404 9.90749 GPRESSURE: 429520 -107.639 151.142 45.2313 78.0953 -356.028 146.602 -73.3346 40.5708 90.1614 PRESSAVG: 429520 -152.558 40.8646 0.436858 -6.40492 5.79245 160.996 -21.9647 67.8073 151.373 GPRESSAVG: 429520 -153.985 48.6537 -12.927 -5.95934 2.63637 162.07 -8.53837 64.6931 155.762 TIMING: 429520 CPU: 1299.52, 0.00292781/step Wall: 1299.52, 0.00292781/step, 0.0573199 hours remaining, 206.703125 MB of memory in use. ENERGY: 429520 719.5400 2041.5263 1979.7038 120.7186 -205629.3121 17493.0437 108.3495 0.0000 33960.5685 -149205.8618 296.5861 -183166.4303 -149106.3979 297.9191 -157.1653 -124.5018 557720.7830 1.5357 1.4709 PRESSURE: 429560 208.287 -34.2871 172.754 12.2944 -73.3828 56.5806 48.6935 -8.44147 381.384 GPRESSURE: 429560 303.451 -38.6045 131.857 5.84104 -92.8089 72.095 56.9951 -32.2186 391.883 PRESSAVG: 429560 -78.5311 51.0378 97.2771 75.6824 -151.972 121.917 4.64512 37.7714 209.706 GPRESSAVG: 429560 -80.5376 64.374 94.0464 65.2222 -148.056 106.066 11.1634 47.146 206.606 TIMING: 429560 CPU: 1299.64, 0.00293913/step Wall: 1299.64, 0.00293913/step, 0.057509 hours remaining, 206.703125 MB of memory in use. ENERGY: 429560 701.2557 2034.9348 1970.9646 114.4926 -206171.5019 17859.1809 105.2288 0.0000 34136.1358 -149249.3087 298.1194 -183385.4445 -149154.5989 297.8414 172.0960 200.8418 557122.2863 -6.9325 -7.3290 PRESSURE: 429600 84.0061 -182.246 178.671 -85.2769 -98.5374 -192.744 31.1612 -196.03 104.608 GPRESSURE: 429600 153.589 -273.936 277.517 -96.1199 -72.8946 -122.432 -75.1857 -204.66 105.832 PRESSAVG: 429600 100.724 -125.028 171.12 -55.7642 -146.263 34.2515 33.8831 18.8253 21.5681 GPRESSAVG: 429600 105.084 -128.703 173.91 -45.8969 -148.048 56.2324 34.3739 11.5096 18.3896 TIMING: 429600 CPU: 1299.75, 0.00290737/step Wall: 1299.75, 0.00290738/step, 0.0568553 hours remaining, 206.703125 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: 429600 720.2932 2080.0218 1969.4049 107.3214 -206226.8541 17891.7125 101.6185 0.0000 34080.9082 -149275.5737 297.6370 -183356.4819 -149176.4275 297.9722 30.0256 62.1754 556956.3679 -7.9904 -8.1917 PRESSURE: 429640 -169.506 -97.5702 -55.2951 -37.171 -62.4575 65.6023 -172.784 6.32624 -17.8866 GPRESSURE: 429640 -124.358 -110.98 -74.3824 -51.7227 -76.0718 51.0844 -119.412 -48.2999 37.2636 PRESSAVG: 429640 77.2655 -8.50412 91.3068 73.32 -81.0316 101.57 -45.9904 57.9212 -11.8651 GPRESSAVG: 429640 78.1458 -10.1957 92.2864 58.3922 -77.8714 94.7472 -41.9951 63.8453 -15.8962 TIMING: 429640 CPU: 1299.87, 0.00291182/step Wall: 1299.87, 0.00291182/step, 0.0569098 hours remaining, 206.703125 MB of memory in use. ENERGY: 429640 689.0554 2059.2256 1959.5126 121.6991 -205925.8269 17702.4399 106.9679 0.0000 34057.1433 -149229.7831 297.4295 -183286.9263 -149130.5591 298.5496 -83.2833 -54.3889 557077.4321 -5.2104 -5.2073 PRESSURE: 429680 42.3855 -16.7589 -60.6712 46.3686 -19.4074 -16.7591 -163.136 -60.932 -88.2664 GPRESSURE: 429680 63.3729 -113.832 60.044 40.2437 15.5281 -19.6406 -181.696 -29.5384 -35.9121 PRESSAVG: 429680 -72.7116 -17.4271 54.0954 56.6223 -44.8506 53.4399 -65.9593 6.00936 41.1988 GPRESSAVG: 429680 -76.9081 -20.362 57.1301 62.5723 -42.9313 62.6591 -69.559 -11.1962 43.0671 TIMING: 429680 CPU: 1299.99, 0.00291318/step Wall: 1299.99, 0.00291318/step, 0.0569042 hours remaining, 206.703125 MB of memory in use. ENERGY: 429680 722.9301 2026.0919 1973.7992 120.6814 -206286.0858 17782.7714 109.9760 0.0000 34332.5364 -149217.2995 299.8346 -183549.8359 -149123.5959 298.1116 -21.7628 14.3296 556114.1913 -25.4545 -25.5908 PRESSURE: 429720 -284.293 163.419 -25.911 170.023 -48.5852 -42.2068 -96.1148 -53.7724 99.2613 GPRESSURE: 429720 -211.181 135.42 -28.4899 237.511 -59.505 36.999 -54.4395 -93.621 117.646 PRESSAVG: 429720 29.3477 43.4257 -10.9256 66.2704 47.3986 107.237 -89.6667 66.0393 15.9003 GPRESSAVG: 429720 36.9911 44.4936 -6.22881 77.6295 32.9424 96.3201 -98.4529 82.6653 21.1819 TIMING: 429720 CPU: 1300.1, 0.00289434/step Wall: 1300.1, 0.00289434/step, 0.056504 hours remaining, 206.703125 MB of memory in use. ENERGY: 429720 735.7083 2024.5785 1932.1182 122.9947 -206351.1224 17856.9929 112.7066 0.0000 34372.3536 -149193.6696 300.1823 -183566.0232 -149092.3542 299.4470 -77.8722 -51.0133 556692.4188 30.8822 30.3718 PRESSURE: 429760 -105.521 -153.467 -149.176 -197.4 -91.3501 228.461 -186.599 191.099 209.815 GPRESSURE: 429760 -51.2035 -174.832 -171.648 -131.412 -45.9136 251.434 -173.373 224.026 222.393 PRESSAVG: 429760 -74.6699 63.33 -46.0661 52.4652 -35.1653 152.098 -93.9874 132.237 133.013 GPRESSAVG: 429760 -76.7233 62.955 -52.9296 49.6959 -28.3334 142.514 -94.2814 136.081 127.177 TIMING: 429760 CPU: 1300.22, 0.00290578/step Wall: 1300.22, 0.00290578/step, 0.0566949 hours remaining, 206.703125 MB of memory in use. ENERGY: 429760 763.1351 2004.7030 1978.3943 115.7879 -206314.6412 17972.7850 109.3756 0.0000 34221.4587 -149149.0016 298.8645 -183370.4603 -149057.8174 299.9273 4.3145 41.7588 556660.6674 7.7258 7.3735 PRESSURE: 429800 52.9947 -77.5487 -99.8482 -91.3533 89.1779 0.710742 -135.404 -78.753 -34.4716 GPRESSURE: 429800 43.8797 -61.4451 -95.0717 -19.4668 76.4164 -18.2627 -194.274 -80.9516 74.3898 PRESSAVG: 429800 -39.2861 38.3053 -95.9357 2.51724 -72.7108 109.475 -128.71 52.3346 95.9716 GPRESSAVG: 429800 -43.8901 44.1147 -89.4636 0.390291 -74.3873 115.768 -124.325 43.7297 101.173 TIMING: 429800 CPU: 1300.34, 0.00291133/step Wall: 1300.34, 0.00291133/step, 0.056771 hours remaining, 206.703125 MB of memory in use. ENERGY: 429800 717.3210 2070.9340 1989.8108 92.9986 -206058.6385 17714.5348 114.7640 0.0000 34241.6928 -149116.5825 299.0412 -183358.2753 -149014.1810 298.8546 35.9003 64.8953 556442.8448 -5.3418 -5.7016 PRESSURE: 429840 79.9125 10.3335 -154.465 21.8406 -439.74 82.2678 -196.201 68.6786 -151.403 GPRESSURE: 429840 131.262 -20.1739 -151.599 57.7098 -405.839 1.44671 -183.032 125.606 -138.351 PRESSAVG: 429840 114.306 12.1535 -52.5513 10.9522 -160.661 47.1807 -104.566 -8.23759 57.0902 GPRESSAVG: 429840 110.825 11.8708 -54.5406 1.52577 -154.202 45.0124 -104.361 -6.9942 53.8705 TIMING: 429840 CPU: 1300.45, 0.00287934/step Wall: 1300.45, 0.00287934/step, 0.0561152 hours remaining, 206.703125 MB of memory in use. ENERGY: 429840 751.7402 2019.5865 1973.0971 115.4578 -205844.4093 17619.3798 110.4198 0.0000 34143.7094 -149111.0187 298.1855 -183254.7281 -149011.7176 299.1503 -170.4100 -137.6425 556498.8792 3.5784 3.4980 PRESSURE: 429880 129.386 -169.754 -280.202 -189.457 -2.76656 203.338 -301.204 115.142 -2.88677 GPRESSURE: 429880 128.24 -67.3232 -264.633 -184.629 52.0713 145.832 -289.527 39.926 33.1674 PRESSAVG: 429880 98.9209 -108.653 -99.2679 -97.2559 -30.444 47.0176 -128.838 5.11906 -28.7892 GPRESSAVG: 429880 99.3387 -108.593 -101.883 -93.5706 -35.2555 51.2 -129.698 8.86273 -23.3407 TIMING: 429880 CPU: 1300.57, 0.00288965/step Wall: 1300.57, 0.00288965/step, 0.0562839 hours remaining, 206.703125 MB of memory in use. ENERGY: 429880 686.4765 2059.4512 2012.6903 104.9665 -206001.8849 17879.4888 116.9708 0.0000 34119.4345 -149022.4063 297.9735 -183141.8408 -148931.0481 299.7100 41.2442 71.1595 555927.4325 13.2292 13.5808 PRESSURE: 429920 -92.991 -35.2437 19.787 -149.999 -28.2114 -236.912 -0.501172 -360.002 -265.032 GPRESSURE: 429920 -59.59 -78.8052 11.0613 -97.8825 54.1746 -220.417 25.7575 -401.233 -273.814 PRESSAVG: 429920 121.593 62.5985 -9.90913 -16.6649 12.4146 -86.5936 -20.887 -196.506 -96.0028 GPRESSAVG: 429920 130.516 60.5151 -1.47452 -12.8562 13.6121 -85.6536 -22.9311 -199.001 -107.146 TIMING: 429920 CPU: 1300.68, 0.00290179/step Wall: 1300.68, 0.0029018/step, 0.0564883 hours remaining, 206.703125 MB of memory in use. ENERGY: 429920 730.2981 2013.5741 1972.0626 117.9352 -205816.0236 17639.3858 115.0621 0.0000 34247.8813 -148979.8244 299.0953 -183227.7057 -148882.6664 298.8621 -128.7446 -93.0764 556548.7350 12.6683 12.3272 PRESSURE: 429960 58.1133 106.083 -11.1933 4.64859 130.965 94.117 0.627055 -52.4383 -144.85 GPRESSURE: 429960 25.7543 165.371 39.2223 -49.912 145.115 124.356 0.956182 -64.3407 -29.4979 PRESSAVG: 429960 168.043 58.8352 40.452 -52.5178 -14.0534 86.1878 30.5484 -49.964 -238.503 GPRESSAVG: 429960 157.824 54.8212 35.8785 -52.2194 -7.32525 79.2814 43.0147 -42.9028 -234.172 TIMING: 429960 CPU: 1300.8, 0.00294744/step Wall: 1300.8, 0.00294744/step, 0.057344 hours remaining, 206.703125 MB of memory in use. ENERGY: 429960 739.0155 2043.9479 2014.0276 114.2308 -206342.6758 17844.0373 102.7192 0.0000 34430.8751 -149053.8225 300.6934 -183484.6976 -148955.4931 299.6875 14.7426 47.1239 555465.3704 -28.1712 -27.8913 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 430000 61.1097 70.9506 -133.701 -28.4343 41.1862 179.954 -18.8533 -51.9096 122.715 GPRESSURE: 430000 83.07 91.6795 -115.711 -101.113 56.8603 272.789 -15.8734 -121.301 199.543 PRESSAVG: 430000 -6.41477 152.637 -18.1965 55.5457 93.5266 105.535 46.5395 -91.3418 31.143 GPRESSAVG: 430000 -5.4603 148.354 -19.0791 48.5922 89.2559 101.316 35.5669 -87.288 34.1351 TIMING: 430000 CPU: 1301.27, 0.0117506/step Wall: 1301.27, 0.0117506/step, 0.228483 hours remaining, 206.828125 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: 430000 721.9161 2057.6325 1977.1354 106.1085 -205982.1519 17854.8665 111.7322 0.0000 34125.3551 -149027.4057 298.0252 -183152.7608 -148927.4178 298.9099 75.0035 113.1577 556046.3813 39.4183 39.3102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 PRESSURE: 430040 -278.538 261.023 -203.477 123.726 -81.2766 249.523 -82.6277 59.1434 296.556 GPRESSURE: 430040 -245.464 236.2 -162.363 196.752 -64.3235 306.839 -138.113 104.14 355.381 PRESSAVG: 430040 -221.55 98.0231 -245.981 -10.5746 106.484 290.455 -119.545 68.904 138.049 GPRESSAVG: 430040 -226.464 102.853 -243.811 -9.57907 108.311 306.421 -115.989 65.5785 139.482 TIMING: 430040 CPU: 1301.46, 0.0047809/step Wall: 1301.46, 0.0047809/step, 0.0929088 hours remaining, 206.828125 MB of memory in use. ENERGY: 430040 751.2489 2022.1690 1976.7307 111.6911 -205967.5792 17716.6943 115.9419 0.0000 34162.9559 -149110.1475 298.3536 -183273.1035 -149015.7254 297.8868 -21.0862 15.1975 556393.2488 7.6609 7.1097 PRESSURE: 430080 -157.399 273.586 112.636 96.2582 218.254 246.994 176.971 176.685 304.349 GPRESSURE: 430080 -67.1465 289.92 133.435 124.41 227.704 209.078 137.962 173.618 324.288 PRESSAVG: 430080 -190.506 183.785 -101.883 16.8842 8.05068 204.244 -16.329 71.6963 291.168 GPRESSAVG: 430080 -181.446 184.119 -107.556 15.2711 4.10555 199.406 -16.0765 65.0162 286.224 TIMING: 430080 CPU: 1301.58, 0.00294303/step Wall: 1301.58, 0.00294303/step, 0.0571601 hours remaining, 206.828125 MB of memory in use. ENERGY: 430080 739.2688 2041.8634 1990.6433 119.5999 -206308.4644 17955.5362 117.9665 0.0000 34210.9643 -149132.6220 298.7729 -183343.5864 -149037.0723 299.2808 121.7346 161.6152 556008.7584 36.2378 36.2944 PRESSURE: 430120 -206.791 143.817 -30.4647 51.0562 25.4202 -229.391 -51.0684 -220.301 -5.34016 GPRESSURE: 430120 -212.966 138.275 -40.4494 62.4405 101.788 -200.454 -130.521 -195.163 26.8668 PRESSAVG: 430120 -241.377 228.518 27.5249 92.2189 32.8192 115.512 63.8371 92.7383 74.0174 GPRESSAVG: 430120 -240.643 228.436 26.9642 97.1614 31.9475 115.014 59.9221 91.0045 74.3439 TIMING: 430120 CPU: 1301.7, 0.0029791/step Wall: 1301.7, 0.0029791/step, 0.0578277 hours remaining, 206.828125 MB of memory in use. ENERGY: 430120 744.7228 2069.9860 1990.3785 110.1420 -206228.4641 17761.2884 104.4036 0.0000 34311.1578 -149136.3849 299.6479 -183447.5427 -149042.2977 299.6353 -62.2368 -28.1036 556217.5233 -44.8468 -44.7837 PRESSURE: 430160 178.162 62.0684 75.568 75.0462 26.5753 -77.3385 -41.7073 -66.9507 158.222 GPRESSURE: 430160 187.235 28.9181 1.84272 2.83333 111.592 -139.052 11.1782 -52.0105 158.209 PRESSAVG: 430160 -111.986 26.115 66.9101 -10.1497 3.36352 -158.064 1.0833 -138.365 106.694 GPRESSAVG: 430160 -113.93 34.1033 65.854 -23.7429 4.70041 -157.842 6.18902 -134.284 107.814 TIMING: 430160 CPU: 1301.82, 0.00294052/step Wall: 1301.82, 0.00294052/step, 0.0570461 hours remaining, 206.828125 MB of memory in use. ENERGY: 430160 714.7477 2040.9701 1964.2758 112.1190 -206319.8610 18011.6969 101.1343 0.0000 34310.0749 -149064.8424 299.6384 -183374.9172 -148967.9569 299.3484 120.9864 152.3451 556814.4010 -0.6431 -0.4717 PRESSURE: 430200 59.4939 -159.821 283.49 -48.2489 92.1096 -10.4202 106.622 -39.3984 121.561 GPRESSURE: 430200 60.7106 -101.784 207.823 -33.2259 176.961 19.4669 120.511 -70.5816 140.188 PRESSAVG: 430200 29.8273 -105.231 150.052 -41.8344 50.9308 -1.76304 -9.6051 -12.6168 -13.1575 GPRESSAVG: 430200 30.9389 -109.675 146.063 -28.6813 57.7931 7.3478 -11.9148 -17.3973 -21.4789 TIMING: 430200 CPU: 1301.94, 0.00296337/step Wall: 1301.94, 0.00296336/step, 0.0574563 hours remaining, 206.828125 MB of memory in use. ENERGY: 430200 725.4690 2081.8099 1967.6836 116.5714 -206474.9327 18083.8841 114.0563 0.0000 34333.5514 -149051.9068 299.8434 -183385.4582 -148952.6918 299.5994 91.0547 125.9532 555641.7210 22.5335 22.4177 PRESSURE: 430240 -1.2684 -58.907 259.105 6.22884 -207.235 60.6636 135.56 58.7486 26.2331 GPRESSURE: 430240 9.20235 -74.5835 212.877 -12.2933 -174.029 -76.9767 169.361 64.9642 57.2162 PRESSAVG: 430240 42.4187 -206.359 217.579 -99.3989 -85.1839 -86.3397 61.3485 -95.0116 -89.5337 GPRESSAVG: 430240 38.8958 -219.065 226.149 -91.7984 -92.3277 -99.5876 63.3109 -98.0206 -79.2349 TIMING: 430240 CPU: 1302.05, 0.00291832/step Wall: 1302.05, 0.00291832/step, 0.0565506 hours remaining, 206.828125 MB of memory in use. ENERGY: 430240 705.1816 2091.8622 1982.5195 105.1387 -206189.4239 17849.7228 130.9179 0.0000 34231.4213 -149092.6599 298.9515 -183324.0812 -148990.6846 299.4156 -60.7569 -35.8701 556784.9308 -44.0996 -44.2223 PRESSURE: 430280 -41.9821 -69.6968 130.1 -58.139 -52.6594 305.944 22.7106 215.148 -115.759 GPRESSURE: 430280 -52.2862 -93.1452 104.101 -61.2754 -29.7253 276.486 3.77897 243.536 -43.1322 PRESSAVG: 430280 -92.6628 -13.7346 58.4305 17.4465 26.2948 139.937 -26.5627 93.4801 33.6961 GPRESSAVG: 430280 -95.4332 4.76299 58.2978 3.95031 30.8674 138.04 -30.2307 99.7526 31.174 TIMING: 430280 CPU: 1302.17, 0.00289731/step Wall: 1302.17, 0.00289731/step, 0.0561112 hours remaining, 206.828125 MB of memory in use. ENERGY: 430280 783.0417 2055.7902 1978.7157 108.8720 -206315.6873 17868.2065 106.7559 0.0000 34324.1942 -149090.1112 299.7617 -183414.3054 -149006.4682 299.7353 -70.1335 -41.7146 556694.3717 -10.8906 -11.1306 PRESSURE: 430320 44.15 -59.7293 -45.2 -83.2519 396.128 -51.52 -124.413 -95.2308 -199.389 GPRESSURE: 430320 109.358 -76.5257 -14.7341 -98.8315 365.121 -110.489 -71.7213 -71.0077 -128.909 PRESSAVG: 430320 -82.396 11.2743 30.2101 6.31035 13.5353 94.7495 -91.7879 13.808 70.2823 GPRESSAVG: 430320 -77.7818 1.05053 31.4586 5.16811 8.22334 109.393 -89.0977 20.3177 70.5999 TIMING: 430320 CPU: 1302.28, 0.00288472/step Wall: 1302.28, 0.00288473/step, 0.0558355 hours remaining, 206.828125 MB of memory in use. ENERGY: 430320 723.0499 2087.5732 1982.6535 110.2123 -206272.6938 17964.1369 106.4139 0.0000 34186.1594 -149112.4947 298.5562 -183298.6541 -149012.3740 299.1457 80.2963 115.1900 556389.4288 0.4739 0.3471 PRESSURE: 430360 -161.59 180.998 67.6311 97.0964 132.294 -96.8581 -7.08895 -173.459 10.018 GPRESSURE: 430360 -100.768 154.687 74.1821 181.889 109.502 -22.4393 -89.595 -167.725 66.1589 PRESSAVG: 430360 -40.1855 114.017 46.1931 50.8836 133.129 39.0501 -27.9016 -15.2336 -29.2367 GPRESSAVG: 430360 -37.4757 115.483 48.6151 58.0648 129.411 36.1707 -22.9063 -19.048 -28.388 TIMING: 430360 CPU: 1302.4, 0.00291067/step Wall: 1302.4, 0.00291067/step, 0.0563052 hours remaining, 206.828125 MB of memory in use. ENERGY: 430360 744.7110 2049.2544 1989.7663 114.1041 -206255.7910 17836.1337 112.6400 0.0000 34274.8346 -149134.3469 299.3307 -183409.1815 -149043.2386 300.0224 -6.4261 24.9644 556330.8405 21.2357 21.1825 PRESSURE: 430400 317.724 176.542 144.556 87.4506 -22.7354 229.087 59.2274 122.011 -100.197 GPRESSURE: 430400 372.117 161.85 83.7088 118.815 -9.79877 268.147 55.1073 135.142 -61.7788 PRESSAVG: 430400 66.7464 81.466 93.7188 8.64026 -51.1369 141.218 14.3967 54.0977 7.68863 GPRESSAVG: 430400 59.3796 79.8689 83.4755 7.28358 -44.7726 130.82 5.75982 58.5509 9.07769 TIMING: 430400 CPU: 1302.52, 0.00289026/step Wall: 1302.52, 0.00289026/step, 0.0558783 hours remaining, 206.828125 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: 430400 729.9244 2092.4279 1993.4902 116.4526 -206341.6939 17852.9513 117.3479 0.0000 34263.1714 -149175.9282 299.2288 -183439.0996 -149083.9405 299.4895 64.9305 100.1800 555502.8931 7.7660 7.8949 PRESSURE: 430440 59.3043 203.981 138.898 123.23 427.979 3.03016 6.88994 -30.8197 114.975 GPRESSURE: 430440 162.212 237.358 139.373 134.181 436.308 98.2815 11.4482 -82.8174 108.357 PRESSAVG: 430440 61.4535 171.852 2.67493 70.6142 55.8952 63.4296 -115.524 -21.7663 -66.015 GPRESSAVG: 430440 66.4436 170.28 8.83329 81.4471 56.4852 68.8604 -114.051 -28.6698 -72.1079 TIMING: 430440 CPU: 1302.63, 0.00288573/step Wall: 1302.63, 0.00288573/step, 0.0557587 hours remaining, 206.828125 MB of memory in use. ENERGY: 430440 729.7148 2064.5701 1999.7784 116.7669 -206634.0219 18258.2530 119.8347 0.0000 34251.1721 -149093.9318 299.1240 -183345.1040 -148996.9017 299.2541 200.7525 235.6259 555344.2918 17.1112 16.9403 PRESSURE: 430480 41.7609 -53.4576 -117.892 -93.9632 104.704 -8.64441 -140.653 -2.03268 -3.76321 GPRESSURE: 430480 124.081 -22.169 -159.845 -48.7755 135.13 24.7675 -222.33 -64.1273 -15.5425 PRESSAVG: 430480 106.81 24.5727 67.795 -30.2402 73.9038 -5.01373 -3.99862 7.05166 -105.281 GPRESSAVG: 430480 105.115 23.5014 60.8524 -37.9742 72.5982 -6.31511 1.11739 7.95223 -100.929 TIMING: 430480 CPU: 1302.75, 0.00291169/step Wall: 1302.75, 0.00291169/step, 0.056228 hours remaining, 206.828125 MB of memory in use. ENERGY: 430480 715.9943 2049.7337 1952.6249 122.0823 -206467.1190 18044.1193 107.2618 0.0000 34369.5680 -149105.7346 300.1580 -183475.3026 -149013.0281 299.9195 47.5672 81.2228 555807.2201 25.1441 25.5948 PRESSURE: 430520 30.6204 -0.512287 -38.2656 24.1689 -96.7709 42.9091 -9.24766 34.4499 133.253 GPRESSURE: 430520 48.7908 19.6129 -115.353 1.98022 -57.5425 66.9267 70.0918 22.9319 165.932 PRESSAVG: 430520 -86.3307 -11.9482 -144.181 -22.9588 -33.4647 71.1058 -152.169 67.2854 12.0556 GPRESSAVG: 430520 -78.4352 -6.23289 -138.708 -34.6719 -38.7157 86.2008 -155.427 56.294 8.66773 TIMING: 430520 CPU: 1302.86, 0.00292079/step Wall: 1302.86, 0.00292079/step, 0.0563712 hours remaining, 206.828125 MB of memory in use. ENERGY: 430520 746.8072 2082.6512 1986.5997 131.5290 -206250.2099 17908.4779 104.4746 0.0000 34136.2350 -149153.4353 298.1202 -183289.6702 -149058.7801 299.4033 22.3675 52.3934 556658.6783 -35.9133 -36.1611 PRESSURE: 430560 136.353 -178.537 -71.1308 -144.838 -267.48 -181.872 75.9515 -186.845 7.07457 GPRESSURE: 430560 136.287 -226.484 -62.7963 -112.265 -216.938 -214.511 99.2873 -163.267 71.888 PRESSAVG: 430560 68.0671 -52.1589 -77.2563 -18.4259 -160.789 -203.695 18.4527 -199.651 153.558 GPRESSAVG: 430560 59.2378 -63.6746 -81.8792 -6.84021 -149.721 -223.079 24.0849 -184.327 152.093 TIMING: 430560 CPU: 1302.98, 0.00293168/step Wall: 1302.98, 0.00293168/step, 0.0565489 hours remaining, 206.828125 MB of memory in use. ENERGY: 430560 721.2908 2059.1455 1944.7292 118.1801 -206131.7023 17777.2169 118.4442 0.0000 34153.5084 -149239.1873 298.2711 -183392.6957 -149143.3130 298.9599 -41.3506 -2.9209 556124.7180 20.2787 20.5365 PRESSURE: 430600 -24.138 -282.596 128.019 -265.053 148.163 97.4618 241.355 53.2882 -31.9359 GPRESSURE: 430600 47.9252 -261.269 185.361 -251.301 123.142 4.32202 236.438 160.68 14.4261 PRESSAVG: 430600 33.6232 -88.6786 1.80793 -71.0697 -67.5339 -100.027 128.627 -124.344 46.1544 GPRESSAVG: 430600 39.5813 -72.9003 7.96067 -80.0413 -73.4658 -90.8565 128.453 -132.244 45.8378 TIMING: 430600 CPU: 1303.1, 0.00292021/step Wall: 1303.1, 0.0029202/step, 0.0562951 hours remaining, 206.828125 MB of memory in use. ENERGY: 430600 716.4390 2084.3341 1957.5234 130.9970 -206532.0318 18088.6819 116.4775 0.0000 34155.4834 -149282.0955 298.2883 -183437.5789 -149180.6605 298.5550 30.6965 61.8310 557039.7067 4.0812 3.9844 PRESSURE: 430640 10.9333 -0.795171 -47.0164 -42.5964 151.339 177.189 27.6404 148.918 412.587 GPRESSURE: 430640 96.1306 -88.2892 -152.74 39.9514 167.227 167.212 -3.73974 126.119 414.725 PRESSAVG: 430640 49.5793 -35.4944 -166.04 -50.9795 -21.4391 100.183 -56.7302 43.059 93.8722 GPRESSAVG: 430640 46.0284 -43.3813 -172.416 -40.1551 -13.8228 87.6102 -61.8634 53.2625 90.5765 TIMING: 430640 CPU: 1303.21, 0.00291939/step Wall: 1303.21, 0.00291939/step, 0.056247 hours remaining, 206.828125 MB of memory in use. ENERGY: 430640 731.4403 2082.7799 1975.8197 112.5179 -206723.3386 18296.8046 107.1089 0.0000 34076.1015 -149340.7658 297.5951 -183416.8672 -149239.0884 297.5042 191.6198 226.0277 556943.4444 40.6708 40.9274 PRESSURE: 430680 -82.1103 -4.17528 -70.8085 -61.2808 -94.6245 54.5902 -42.2435 36.5833 -256.547 GPRESSURE: 430680 -42.0313 -52.0638 -10.0928 -58.7491 -83.3019 2.03402 -7.86727 206.245 -216.464 PRESSAVG: 430680 -69.7563 21.8735 94.3478 -15.5073 82.8709 124.633 125.753 117.07 76.7054 GPRESSAVG: 430680 -65.0663 22.921 98.7124 -18.4853 77.2675 133.963 115.714 116.241 78.0765 TIMING: 430680 CPU: 1303.33, 0.00292673/step Wall: 1303.33, 0.00292673/step, 0.0563558 hours remaining, 206.828125 MB of memory in use. ENERGY: 430680 751.4536 2042.9302 1971.7406 107.3704 -206217.8740 17683.7190 111.6045 0.0000 34195.7872 -149353.2683 298.6403 -183549.0555 -149259.5961 298.5944 -144.4274 -113.9322 557715.8399 29.9400 30.0926 PRESSURE: 430720 -289.189 -169.048 -189.748 -201.346 32.8418 16.1672 -171.336 -57.9368 239.396 GPRESSURE: 430720 -226.03 -184.438 -164.287 -139.425 21.761 7.19396 -145.34 -46.147 278.256 PRESSAVG: 430720 -96.9988 24.6911 -36.6421 -25.6502 -13.485 160.484 -2.56575 103.976 40.3557 GPRESSAVG: 430720 -99.0752 37.2189 -44.5482 -32.8093 -15.1675 151.539 9.89497 98.972 43.6428 TIMING: 430720 CPU: 1303.45, 0.00292959/step Wall: 1303.45, 0.00292959/step, 0.0563783 hours remaining, 206.828125 MB of memory in use. ENERGY: 430720 710.2268 2095.7577 1982.7800 106.9903 -205965.9022 17719.7772 114.1376 0.0000 33977.6121 -149258.6204 296.7349 -183236.2325 -149161.7690 297.5864 -5.6502 24.6624 557009.1590 -23.3761 -23.5333 PRESSURE: 430760 -137.22 -53.0794 -93.6077 -60.5269 94.9233 -26.6792 -77.8297 -91.868 201.042 GPRESSURE: 430760 -60.0098 -26.7715 -108.282 -78.6218 130.238 17.2067 -99.0203 -92.0463 195.964 PRESSAVG: 430760 -82.3804 -38.7709 -110.467 -50.52 -41.307 128.649 -108.263 55.4318 98.0019 GPRESSAVG: 430760 -88.1669 -52.3362 -94.7637 -46.3879 -39.7325 144.582 -116.701 52.7125 102.688 TIMING: 430760 CPU: 1303.57, 0.0029251/step Wall: 1303.57, 0.0029251/step, 0.0562595 hours remaining, 206.828125 MB of memory in use. ENERGY: 430760 719.8924 2034.9192 1973.8526 112.6342 -206243.6068 17808.9086 104.9080 0.0000 34260.1186 -149228.3732 299.2021 -183488.4917 -149128.9648 298.5129 52.9152 88.7305 556505.2028 -8.5619 -8.4037 PRESSURE: 430800 18.1468 53.4331 105.39 59.3457 -149.321 -53.8991 66.0241 -133.573 -84.7976 GPRESSURE: 430800 79.7938 81.6777 -14.2025 72.8897 -176.022 -13.6369 80.4269 -170.279 -27.5927 PRESSAVG: 430800 -78.9649 40.43 38.4675 40.8893 87.802 35.5507 30.127 -30.5905 4.3227 GPRESSAVG: 430800 -70.6609 47.2977 30.021 46.196 81.5309 24.0861 40.6646 -25.6609 1.00211 TIMING: 430800 CPU: 1303.68, 0.00291897/step Wall: 1303.68, 0.00291897/step, 0.0561091 hours remaining, 206.828125 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: 430800 731.2154 2061.0719 1960.4961 109.1756 -206040.4934 17799.1104 114.1149 0.0000 34089.1125 -149176.1966 297.7087 -183265.3090 -149082.4918 298.8479 -71.9905 -41.2738 556884.2298 4.3866 3.9574 PRESSURE: 430840 348.314 99.242 -120.76 109.147 -10.3574 50.1269 -100.322 -45.3423 -83.3568 GPRESSURE: 430840 343.405 139.191 -169.482 109.665 72.763 88.7839 -100.875 -62.088 -40.18 PRESSAVG: 430840 25.1536 48.007 -13.8466 54.6479 42.7922 61.4526 -25.2548 -29.5904 31.1121 GPRESSAVG: 430840 20.9402 44.7096 -14.869 51.338 49.8105 60.5643 -38.5053 -32.1934 27.82 TIMING: 430840 CPU: 1303.8, 0.00294758/step Wall: 1303.8, 0.00294757/step, 0.0566262 hours remaining, 206.828125 MB of memory in use. ENERGY: 430840 723.0057 2053.4089 1979.4354 114.5744 -206613.7020 18111.8505 118.3094 0.0000 34306.6992 -149206.4186 299.6089 -183513.1178 -149111.7922 298.8939 84.8665 125.3293 555940.2483 33.0193 32.8569 PRESSURE: 430880 33.7497 23.6325 -165.05 47.3884 139.57 -9.20644 -91.838 -51.2514 -19.9895 GPRESSURE: 430880 48.6329 -6.47834 -172.444 43.4232 169.332 -99.2056 -75.3284 38.4559 34.8807 PRESSAVG: 430880 -2.50058 -1.46032 -107.235 18.5857 0.254038 30.4011 -57.088 -34.9502 33.0483 GPRESSAVG: 430880 3.46683 -4.99659 -113.05 26.3353 -3.25747 40.2944 -42.96 -33.9733 31.805 TIMING: 430880 CPU: 1303.92, 0.00290553/step Wall: 1303.92, 0.00290553/step, 0.0557862 hours remaining, 206.828125 MB of memory in use. ENERGY: 430880 717.3569 2094.3238 1973.1430 122.3546 -206114.8939 17750.6599 112.9825 0.0000 34152.6228 -149191.4504 298.2633 -183344.0732 -149086.2758 298.6676 51.1101 84.2819 555502.9892 10.2673 10.6715 PRESSURE: 430920 197.539 -40.3647 -185.949 40.9447 41.7721 -164.413 -93.8264 -108.263 151.187 GPRESSURE: 430920 192.883 71.0132 -87.4689 17.8867 125.69 -238.959 -28.1233 -37.4628 168.937 PRESSAVG: 430920 3.46271 -39.4497 -104.471 22.2543 -15.8603 -43.7335 -29.4302 -32.1773 25.25 GPRESSAVG: 430920 -1.80208 -37.0324 -90.2118 19.4079 -12.0943 -46.3107 -42.3635 -34.439 27.5104 TIMING: 430920 CPU: 1304.03, 0.00290332/step Wall: 1304.03, 0.00290333/step, 0.0557116 hours remaining, 206.828125 MB of memory in use. ENERGY: 430920 730.5428 2056.5857 1964.0282 113.5180 -206671.3862 18173.6683 116.2022 0.0000 34321.4133 -149195.4278 299.7374 -183516.8410 -149108.7891 298.5982 130.1657 162.5034 555529.6415 4.2841 4.5380 PRESSURE: 430960 -23.4555 -115.355 -93.6516 -69.0136 248.538 -223.515 56.7643 -142.648 131.763 GPRESSURE: 430960 2.69994 -143.473 -1.9217 -21.5253 278.034 -245.672 -40.5981 -66.2348 173.287 PRESSAVG: 430960 65.7034 -33.2388 -80.027 31.7469 27.4838 -204.007 49.5546 -138.271 -97.9667 GPRESSAVG: 430960 62.867 -40.5046 -87.8247 32.6616 27.2241 -201.289 57.0571 -135.91 -96.088 TIMING: 430960 CPU: 1304.15, 0.00290773/step Wall: 1304.15, 0.00290772/step, 0.0557637 hours remaining, 206.828125 MB of memory in use. ENERGY: 430960 708.0669 2034.0437 1954.5608 106.7532 -206480.5890 18070.0106 118.4380 0.0000 34317.5345 -149171.1814 299.7036 -183488.7159 -149078.1791 299.3926 118.9486 151.3404 556321.8789 -1.5932 -1.9990 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 431000 WRITING COORDINATES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART COORDINATES PRESSURE: 431000 215.484 73.348 -100.454 134.393 -50.3742 96.1398 -40.0013 199.386 -220.918 GPRESSURE: 431000 223.83 124.953 -72.6358 98.6327 20.945 80.7856 -72.7384 208.992 -202.188 PRESSAVG: 431000 123.659 62.5509 -173.811 101.456 -13.4582 3.37275 -62.8617 105.813 -109.058 GPRESSAVG: 431000 121.548 65.7299 -169.969 100.496 -12.8435 -1.41423 -59.7883 107.349 -107.131 TIMING: 431000 CPU: 1304.28, 0.00322524/step Wall: 1304.28, 0.00322524/step, 0.061817 hours remaining, 206.953125 MB of memory in use. ENERGY: 431000 721.6281 2032.3158 1965.7456 119.1131 -206337.4758 17963.6381 123.4991 0.0000 34150.0495 -149261.4866 298.2409 -183411.5361 -149163.7416 299.5548 -18.6027 14.1956 556677.8498 0.3809 0.5244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 431000 WRITING VELOCITIES TO RESTART FILE AT STEP 431000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431040 -175.345 15.6785 -220.443 89.5476 -84.2576 -200.84 -99.4712 -153.823 -62.0224 GPRESSURE: 431040 -112.212 14.5347 -140.412 158.551 -80.926 -162.849 -57.0802 -83.1194 -23.0755 PRESSAVG: 431040 23.3638 -26.4224 -117.356 46.0134 1.23294 -53.2981 -46.9006 9.12234 -122.132 GPRESSAVG: 431040 23.9812 -12.1177 -115.049 39.1581 1.48576 -50.2358 -47.2078 2.72906 -123.701 TIMING: 431040 CPU: 1304.4, 0.00309901/step Wall: 1304.4, 0.00309901/step, 0.0593633 hours remaining, 206.953125 MB of memory in use. ENERGY: 431040 735.1029 2030.1338 1967.4759 115.3238 -206290.4694 17819.9175 123.7321 0.0000 34369.2395 -149129.5439 300.1551 -183498.7834 -149030.6071 299.1378 -107.2085 -72.0713 557335.1104 -32.5117 -32.7447 PRESSURE: 431080 -167.271 129.003 -111.016 205.27 29.3982 -3.14919 72.0941 77.2081 -133.32 GPRESSURE: 431080 -127.625 128.304 -141.134 291.698 48.3916 82.0054 82.3324 5.8757 -98.0486 PRESSAVG: 431080 -15.913 17.8373 -154.372 91.6482 13.2041 -146.009 30.4263 -66.5559 -35.5869 GPRESSAVG: 431080 -14.452 10.6487 -155.961 95.006 13.6484 -152.924 27.5592 -51.1723 -37.573 TIMING: 431080 CPU: 1304.52, 0.00298338/step Wall: 1304.52, 0.00298338/step, 0.0571152 hours remaining, 206.953125 MB of memory in use. ENERGY: 431080 724.3175 1992.1957 1981.8969 113.4075 -206221.7090 17815.1914 112.5842 0.0000 34290.9513 -149191.1644 299.4714 -183482.1158 -149093.7550 298.9985 -90.3979 -59.0940 557102.9483 -12.7653 -12.7922 PRESSURE: 431120 212.075 49.5274 -266.711 102.073 -113.16 -220.003 -33.8391 -178.618 -264.203 GPRESSURE: 431120 190.484 129.92 -239.044 9.21849 -74.295 -174.176 -120.114 -118.871 -173.607 PRESSAVG: 431120 -14.5434 4.32473 -143.872 80.1866 93.0241 -54.5129 39.0733 -10.6471 -87.916 GPRESSAVG: 431120 -12.3289 8.39078 -144.945 71.5135 91.3513 -53.0953 32.1901 -13.9783 -86.8237 TIMING: 431120 CPU: 1304.64, 0.00296349/step Wall: 1304.64, 0.00296348/step, 0.0567013 hours remaining, 206.953125 MB of memory in use. ENERGY: 431120 731.2581 2055.4576 1955.3603 114.7036 -206347.0238 17896.3976 112.5825 0.0000 34354.4654 -149126.7987 300.0261 -183481.2641 -149031.5749 300.1106 -55.0961 -19.1393 557395.8488 -3.1451 -2.6004 PRESSURE: 431160 273.784 56.1007 -208.505 90.0712 7.77067 40.3288 -26.1147 31.5204 147.206 GPRESSURE: 431160 263.175 95.4037 -217.356 78.3245 44.5275 10.7814 0.658209 7.57888 216.647 PRESSAVG: 431160 58.6071 -10.8827 -330.256 30.6745 -59.9351 -124.297 -99.8652 -100.551 -18.4722 GPRESSAVG: 431160 60.0272 -24.7961 -343.644 40.7924 -57.4003 -113.73 -85.7674 -109.63 -21.1355 TIMING: 431160 CPU: 1304.76, 0.00298037/step Wall: 1304.76, 0.00298037/step, 0.0569912 hours remaining, 206.953125 MB of memory in use. ENERGY: 431160 728.4686 2042.1854 1985.7368 111.3942 -206384.7988 17967.7339 107.5012 0.0000 34290.7952 -149150.9834 299.4700 -183441.7786 -149055.1971 299.3327 142.9201 174.7829 556649.0183 -6.6001 -6.1695 PRESSURE: 431200 -105.575 -1.37663 -191.981 -0.0863686 -133.136 173.505 -160.088 192.201 69.4221 GPRESSURE: 431200 -64.6031 27.6751 -278.356 -28.3971 -78.2932 32.7223 -78.8356 257.541 90.8757 PRESSAVG: 431200 120.378 60.2314 -185.675 80.8241 -143.451 80.7199 -72.179 77.7947 59.3196 GPRESSAVG: 431200 114.686 67.905 -174.322 70.8012 -144.699 68.6999 -77.5951 93.2296 66.452 TIMING: 431200 CPU: 1304.88, 0.00293615/step Wall: 1304.88, 0.00293615/step, 0.0561131 hours remaining, 206.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 431200 721.4257 2035.8600 1962.7824 118.8842 -206068.9969 17787.7472 108.3946 0.0000 34260.8291 -149073.0738 299.2083 -183333.9029 -148976.0078 299.1903 -56.4298 -17.3402 557300.3588 12.0824 12.1463 PRESSURE: 431240 -45.7102 -29.5939 97.0207 -18.1478 97.3326 33.1805 -33.2974 17.5902 317.607 GPRESSURE: 431240 -50.4335 -5.7295 151.044 -86.6804 145.004 33.4231 -136.348 20.4824 355.841 PRESSAVG: 431240 -15.6906 64.3421 90.6373 67.7791 -73.294 -17.367 33.887 -0.465908 114.6 GPRESSAVG: 431240 -12.7272 61.5495 90.5318 72.2305 -73.1135 -10.5059 27.4274 -8.98491 110.726 TIMING: 431240 CPU: 1305, 0.00295627/step Wall: 1305, 0.00295627/step, 0.0564647 hours remaining, 206.953125 MB of memory in use. ENERGY: 431240 725.6342 2031.4575 1982.9503 120.7311 -206170.9219 17935.7625 113.9892 0.0000 34237.1948 -149023.2022 299.0019 -183260.3970 -148941.3352 300.0587 123.0766 150.1372 556224.7246 8.5383 8.2951 PRESSURE: 431280 -0.91428 -94.4252 216.64 -87.8276 -213.287 111.657 60.6216 22.5373 224.589 GPRESSURE: 431280 33.4526 -68.2967 292.5 -46.9593 -110.569 142.221 66.9396 40.6188 184.015 PRESSAVG: 431280 -36.9106 31.4583 82.9267 36.3482 -32.1673 74.3645 -81.6453 19.6137 105.446 GPRESSAVG: 431280 -33.3307 32.5751 87.7494 39.9377 -34.4151 63.1406 -76.5353 25.186 104.86 TIMING: 431280 CPU: 1305.11, 0.00295115/step Wall: 1305.11, 0.00295115/step, 0.0563341 hours remaining, 206.953125 MB of memory in use. ENERGY: 431280 708.9318 2067.1798 1976.5524 122.1685 -206071.4895 17713.1760 116.0905 0.0000 34357.5314 -149009.8590 300.0529 -183367.3904 -148912.9183 299.5075 3.4627 35.6329 556222.6732 12.1227 12.3713 PRESSURE: 431320 -34.9074 104.602 171.851 59.623 249.635 -76.1937 53.8092 -90.9312 132.083 GPRESSURE: 431320 23.272 68.864 116.885 70.8547 254.329 -166.74 17.8215 -10.3726 175.424 PRESSAVG: 431320 25.8742 14.0195 168.377 -7.63291 23.1988 -56.4392 29.4517 -119.027 -15.4469 GPRESSAVG: 431320 19.8126 19.0343 170.028 -6.16719 25.4275 -47.1963 29.9562 -132.135 -12.3958 TIMING: 431320 CPU: 1305.23, 0.00295411/step Wall: 1305.23, 0.00295411/step, 0.0563579 hours remaining, 206.953125 MB of memory in use. ENERGY: 431320 722.6144 2067.0747 1970.6234 105.8681 -206318.7898 18054.7370 120.0210 0.0000 34294.6583 -148983.1930 299.5038 -183277.8513 -148890.4469 299.9963 115.6035 151.0084 555899.5430 11.2087 10.9481 PRESSURE: 431360 4.14506 -122.365 -88.9309 -121.788 -67.9802 54.6682 -65.509 160.297 -33.9775 GPRESSURE: 431360 43.944 -156.884 -85.1208 1.89856 -32.3096 -12.1503 -103.839 90.7059 -25.5061 PRESSAVG: 431360 22.6252 -27.4317 50.6682 -58.5437 59.6057 11.337 3.53253 45.1375 -115.967 GPRESSAVG: 431360 33.0134 -35.7359 42.2004 -57.2459 55.5602 9.07117 5.21705 48.9726 -121.929 TIMING: 431360 CPU: 1305.35, 0.00294232/step Wall: 1305.35, 0.00294231/step, 0.0561001 hours remaining, 206.953125 MB of memory in use. ENERGY: 431360 731.2433 2026.0661 1969.6576 114.4835 -205893.6319 17703.7804 115.2218 0.0000 34078.2236 -149154.9556 297.6136 -183233.1792 -149060.7915 298.4451 -32.6042 -4.6239 556459.7453 -11.2452 -11.1184 PRESSURE: 431400 72.2112 139.114 -37.6918 140.273 105.039 -195.557 92.5272 -67.9453 -135.91 GPRESSURE: 431400 62.3286 161.468 -55.9755 159.455 136.617 -87.912 78.434 -132.378 -52.2603 PRESSAVG: 431400 -16.6464 -62.1195 -57.2352 -52.3753 227.193 -121.39 27.8008 15.0028 -158.995 GPRESSAVG: 431400 -27.2076 -61.5421 -58.5276 -58.5293 232.579 -124.661 32.1243 19.6662 -152.865 TIMING: 431400 CPU: 1305.47, 0.00292223/step Wall: 1305.47, 0.00292223/step, 0.0556847 hours remaining, 206.953125 MB of memory in use. ENERGY: 431400 743.4095 2070.7103 1971.5696 113.8351 -205947.9619 17695.1756 118.0278 0.0000 34065.2677 -149169.9663 297.5005 -183235.2340 -149072.5557 298.7050 13.7802 48.8952 555600.9119 17.1839 17.5019 PRESSURE: 431440 73.595 -290.829 -156.917 -258.629 -86.2459 -19.9716 -121.738 35.6234 -395.381 GPRESSURE: 431440 110.141 -273.76 -161.792 -276.744 -48.4408 -23.7502 -84.9011 21.4208 -358.03 PRESSAVG: 431440 69.7716 51.9879 -120.157 55.9552 161.924 -45.2452 -28.1949 43.0159 -159.63 GPRESSAVG: 431440 71.3714 53.2506 -111.529 61.9449 159.549 -34.6382 -39.4693 30.1167 -159.141 TIMING: 431440 CPU: 1305.58, 0.00294066/step Wall: 1305.58, 0.00294066/step, 0.0560031 hours remaining, 206.953125 MB of memory in use. ENERGY: 431440 699.7301 1985.8535 1971.2990 113.9222 -205816.0988 17483.8741 109.1914 0.0000 34412.0394 -149040.1891 300.5289 -183452.2285 -148945.8233 299.6280 -136.0107 -98.7765 556504.8873 24.0220 23.9262 PRESSURE: 431480 64.7797 10.7335 -51.4347 81.4002 -172.633 158.685 -99.0981 56.6321 -184.797 GPRESSURE: 431480 77.6279 41.6383 -87.3436 41.98 -158.056 228.254 -202.251 -2.98478 -116.011 PRESSAVG: 431480 77.3324 -65.4173 -85.8119 -2.85474 4.80716 111.014 -101.339 83.0406 -204.244 GPRESSAVG: 431480 76.798 -56.2598 -98.2549 -9.37692 3.65746 100.422 -94.7779 100.95 -202.984 TIMING: 431480 CPU: 1305.7, 0.00290603/step Wall: 1305.7, 0.00290603/step, 0.0553115 hours remaining, 206.953125 MB of memory in use. ENERGY: 431480 715.7384 2089.2147 1966.2585 104.9619 -206082.3100 17723.7934 112.7459 0.0000 34236.7327 -149132.8644 298.9979 -183369.5971 -149042.6918 299.2647 -97.5500 -65.4800 556899.9830 -40.7014 -40.8428 PRESSURE: 431520 125.976 -175.216 -142.81 -94.8226 -153.765 172.018 -206.463 11.2178 144.411 GPRESSURE: 431520 155.641 -157.276 -35.8487 -138.255 -130.878 141.011 -221.094 -5.08722 186.424 PRESSAVG: 431520 124.678 -144.078 -98.8678 -67.7496 -23.8546 165.816 -153.553 27.4028 -7.70467 GPRESSAVG: 431520 122.388 -147.229 -87.0699 -63.8963 -21.3244 165.67 -157.455 22.415 -8.10174 TIMING: 431520 CPU: 1305.82, 0.00294304/step Wall: 1305.82, 0.00294304/step, 0.0559831 hours remaining, 206.953125 MB of memory in use. ENERGY: 431520 710.0920 2055.2391 1947.4121 121.3064 -206313.3791 17970.2815 118.5910 0.0000 34214.6835 -149175.7735 298.8053 -183390.4570 -149075.4723 299.8081 38.8740 70.3957 556572.7161 31.0395 30.9873 PRESSURE: 431560 219.213 -199.512 133.95 -156.681 -159.463 140.31 43.5498 -44.6577 81.5022 GPRESSURE: 431560 193.495 -187.648 138.059 -271.676 -128.789 61.7949 1.69405 -54.4049 180.097 PRESSAVG: 431560 173.465 -150.516 71.1322 -89.3017 -181.045 253.129 -16.2981 84.4908 67.7617 GPRESSAVG: 431560 175.032 -159.011 77.0458 -87.7648 -176.328 258.353 -15.7831 78.4245 62.8116 TIMING: 431560 CPU: 1305.93, 0.00292901/step Wall: 1305.93, 0.00292901/step, 0.0556837 hours remaining, 206.953125 MB of memory in use. ENERGY: 431560 692.6889 2033.3779 1980.4754 128.1763 -206102.0923 17791.2205 122.9712 0.0000 34301.2112 -149051.9708 299.5610 -183353.1820 -148957.3208 299.1124 47.0841 81.6012 556436.4010 20.0605 20.5051 PRESSURE: 431600 34.4931 -205.092 221.276 -182.777 -235.628 124.28 136.473 14.6024 -69.7589 GPRESSURE: 431600 101.037 -213.844 229.851 -116.703 -237.987 50.755 181.7 37.2546 -37.9722 PRESSAVG: 431600 72.764 -177.987 88.4936 -141.42 -113.886 25.6773 10.0931 -152.518 73.764 GPRESSAVG: 431600 73.9576 -178.41 79.1613 -143.299 -124.844 26.6832 9.28071 -148.394 83.4603 TIMING: 431600 CPU: 1306.05, 0.00291535/step Wall: 1306.05, 0.00291535/step, 0.0553917 hours remaining, 206.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 431600 673.6316 2092.0270 1958.1051 106.5170 -206057.7078 17628.4582 109.1712 0.0000 34406.4414 -149083.3563 300.4800 -183489.7977 -148987.8284 299.4809 -90.2978 -58.3077 556372.3697 10.8807 10.8579 PRESSURE: 431640 -64.6913 68.9279 -21.9082 107.776 -210.783 239.988 -60.3006 224.278 -242.783 GPRESSURE: 431640 -25.5751 97.4249 -18.9305 157.581 -179.057 308.587 -22.2732 186.497 -215.095 PRESSAVG: 431640 106.93 -141.308 193.634 -112.69 -132.49 133.257 116.757 92.2019 41.6206 GPRESSAVG: 431640 106.381 -143.086 192.897 -107.172 -129.699 123.125 119.194 94.2594 39.1331 TIMING: 431640 CPU: 1306.17, 0.00291089/step Wall: 1306.17, 0.00291088/step, 0.0552744 hours remaining, 206.953125 MB of memory in use. ENERGY: 431640 746.5314 2077.6198 1966.9808 115.4752 -205754.1488 17572.7754 111.7460 0.0000 34117.8447 -149045.1755 297.9596 -183163.0202 -148947.2390 299.3423 -172.7527 -139.9092 556134.2813 5.3534 5.2716 PRESSURE: 431680 -171.409 70.0689 83.9623 34.1329 32.6463 -121.029 128.949 -73.1149 -288.733 GPRESSURE: 431680 -132.766 57.0686 16.4473 77.9439 46.4762 -62.5444 216.489 -103.602 -238.163 PRESSAVG: 431680 -29.5752 81.5794 81.5434 79.3456 3.58921 -69.5247 87.9736 -38.1975 -93.6399 GPRESSAVG: 431680 -27.3779 92.5423 67.3918 71.7429 3.04882 -60.039 92.6455 -45.5743 -94.0803 TIMING: 431680 CPU: 1306.28, 0.00290189/step Wall: 1306.28, 0.00290189/step, 0.0550714 hours remaining, 206.953125 MB of memory in use. ENERGY: 431680 729.7584 2061.2535 1982.5756 111.8923 -205793.3817 17577.8706 119.5985 0.0000 34141.5620 -149068.8708 298.1668 -183210.4328 -148971.8379 298.6012 -142.4986 -108.1509 556020.9691 -39.8753 -39.4698 PRESSURE: 431720 277.719 158.335 -96.6447 144.596 86.6685 -168.95 20.5444 -30.3327 203.889 GPRESSURE: 431720 326.716 138.791 -115.906 108.35 163.233 -181.364 -7.06263 -42.374 169.151 PRESSAVG: 431720 60.213 104.566 -155.364 77.9387 -43.195 -177.554 -70.8624 -83.7102 131.512 GPRESSAVG: 431720 62.8973 99.7254 -147.075 73.282 -41.2963 -174.69 -75.2964 -79.7055 125.726 TIMING: 431720 CPU: 1306.4, 0.00288731/step Wall: 1306.4, 0.00288731/step, 0.0547626 hours remaining, 206.953125 MB of memory in use. ENERGY: 431720 697.5415 2045.4383 2003.4986 114.7123 -206551.9767 18001.7219 112.1199 0.0000 34539.0112 -149037.9330 301.6378 -183576.9442 -148950.4153 299.4220 189.4255 219.6996 554591.9165 49.5099 49.1089 PRESSURE: 431760 77.6973 9.13825 -97.8125 17.7403 150.412 -109.711 -60.8363 136.834 -161.177 GPRESSURE: 431760 129.766 -0.190397 -103.02 78.9805 167.781 -124.093 -168.878 57.7205 -124.465 PRESSAVG: 431760 -62.2921 26.3582 -49.5229 25.4772 2.51967 -297.572 35.0702 -98.0017 0.798052 GPRESSAVG: 431760 -63.7509 24.4906 -46.1722 32.7835 -2.12002 -307.984 42.6878 -88.8167 6.94398 TIMING: 431760 CPU: 1306.52, 0.00290035/step Wall: 1306.52, 0.00290035/step, 0.0549777 hours remaining, 206.953125 MB of memory in use. ENERGY: 431760 751.3098 2027.4950 1957.3913 125.6710 -206004.7533 17725.4372 115.0094 0.0000 34379.5025 -148922.9372 300.2447 -183302.4397 -148823.8342 299.8094 22.3107 57.6941 555585.0420 -19.6581 -19.6423 PRESSURE: 431800 -15.6131 19.1637 -37.9196 9.43888 94.2301 -130.684 30.2479 -100.866 -76.3232 GPRESSURE: 431800 -34.7615 -62.9281 -56.363 30.9378 179.544 -253.314 15.3501 -64.5909 -50.3468 PRESSAVG: 431800 60.1374 -18.4585 -45.7138 -15.2473 26.3291 -167.005 10.2843 -8.45857 -103.274 GPRESSAVG: 431800 61.6366 -25.9927 -40.0597 2.80408 32.7158 -164.92 2.38992 -18.8582 -110.544 TIMING: 431800 CPU: 1306.63, 0.0029164/step Wall: 1306.63, 0.0029164/step, 0.0552496 hours remaining, 206.953125 MB of memory in use. ENERGY: 431800 743.3752 2075.4410 1956.4426 124.7796 -206180.4328 17899.9925 118.6427 0.0000 34371.7151 -148890.0441 300.1767 -183261.7592 -148793.2274 301.4130 0.7646 31.4786 555563.0842 -5.6026 -5.3973 PRESSURE: 431840 -162.058 -38.5247 10.292 -60.7614 -382.937 261.736 129.735 89.8817 -47.9561 GPRESSURE: 431840 -171.335 -48.5053 -19.7012 -48.3442 -324.833 232.621 77.8964 145.253 -7.34527 PRESSAVG: 431840 38.7694 16.5574 -102.652 4.58731 28.4599 134.706 -16.0539 46.7888 -63.6421 GPRESSAVG: 431840 36.2052 32.8387 -103.819 -17.3239 30.4995 143.691 -19.2059 49.4889 -62.4929 TIMING: 431840 CPU: 1306.75, 0.0029268/step Wall: 1306.75, 0.00292679/step, 0.055414 hours remaining, 206.953125 MB of memory in use. ENERGY: 431840 757.5881 2072.9343 1983.5114 105.4435 -205907.6752 17615.3907 112.6799 0.0000 34412.2616 -148847.8657 300.5308 -183260.1272 -148748.6787 301.2815 -197.6502 -167.8379 556288.5475 1.1957 1.4040 PRESSURE: 431880 182.556 -7.73478 72.5883 11.8764 -265.463 210.731 219.871 -4.30608 -65.9415 GPRESSURE: 431880 232.037 6.30402 50.0905 -32.1882 -237.3 279.253 214.415 31.6301 -54.6947 PRESSAVG: 431880 149.256 -6.30623 -137.556 -8.21366 -123.023 191.738 -0.637209 -27.253 -12.8964 GPRESSAVG: 431880 148.638 -18.2352 -132.446 5.16353 -123.687 188.056 0.252077 -23.0047 -13.0128 TIMING: 431880 CPU: 1306.87, 0.00293125/step Wall: 1306.87, 0.00293125/step, 0.0554657 hours remaining, 206.953125 MB of memory in use. ENERGY: 431880 752.1394 2061.4861 1965.8254 118.6810 -205982.7769 17730.8557 109.9300 0.0000 34388.1730 -148855.6863 300.3205 -183243.8593 -148764.8344 300.5183 -49.6161 -19.9861 556105.8926 4.4456 3.9793 PRESSURE: 431920 -4.02516 14.5228 11.6769 107.72 -186.049 68.3187 100.287 -82.4136 -65.5061 GPRESSURE: 431920 -6.33975 18.1519 36.6772 152.449 -122.939 76.8377 93.973 54.6747 -30.3303 PRESSAVG: 431920 117.271 2.87918 -13.0658 52.5033 -170.198 166.136 105.057 -2.68733 -58.8651 GPRESSAVG: 431920 117.898 -3.6631 -18.1071 48.6417 -173.499 172.879 101.82 -15.9057 -57.9553 TIMING: 431920 CPU: 1306.98, 0.00292352/step Wall: 1306.98, 0.00292352/step, 0.0552869 hours remaining, 206.953125 MB of memory in use. ENERGY: 431920 734.1449 2097.1888 1983.5871 122.7026 -205658.8643 17511.2165 115.4228 0.0000 34225.9219 -148868.6797 298.9035 -183094.6016 -148774.1491 300.2806 -85.1933 -53.2031 555705.3956 -37.2643 -37.8518 PRESSURE: 431960 -51.3439 -199.21 9.80178 -89.0263 104.447 -18.156 -41.8503 -67.1093 17.1749 GPRESSURE: 431960 8.99717 -171.48 49.4943 -65.0307 139.699 -14.5007 -30.422 -21.4472 24.5015 PRESSAVG: 431960 12.6306 -165.647 -31.4222 -47.8197 64.4143 58.5218 -15.532 -46.5822 41.423 GPRESSAVG: 431960 10.5177 -151.101 -32.7485 -51.7377 54.762 49.0796 -9.34744 -38.5921 52.904 TIMING: 431960 CPU: 1307.1, 0.00294247/step Wall: 1307.1, 0.00294247/step, 0.0556126 hours remaining, 206.953125 MB of memory in use. ENERGY: 431960 762.7627 2056.6509 1988.1831 107.7766 -205917.8076 17834.4084 112.3003 0.0000 34193.1345 -148862.5911 298.6171 -183055.7256 -148771.9143 299.5980 23.4261 57.7325 555527.0963 39.4893 39.3946 PRESSURE: 432000 -233.069 -61.6143 243.351 23.2095 -265.138 -243.49 141.255 -187.124 -85.619 GPRESSURE: 432000 -178.374 18.0997 233.707 95.0258 -227.386 -253.22 140.671 -192.403 -95.8959 PRESSAVG: 432000 -11.3223 -85.3847 150.748 14.1194 -71.138 -7.34001 54.6121 -12.3837 28.9809 GPRESSAVG: 432000 -13.4672 -80.2163 150.038 7.85192 -63.087 -18.6503 53.1118 -7.04559 22.9671 TIMING: 432000 CPU: 1307.22, 0.00294128/step Wall: 1307.22, 0.00294128/step, 0.0555575 hours remaining, 206.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 432000 748.8587 2066.1891 1971.1996 106.4558 -205691.3958 17528.3474 113.9243 0.0000 34227.4181 -148929.0028 298.9166 -183156.4209 -148828.2220 299.4942 -194.6084 -167.2187 555672.5173 -17.8265 -17.8623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 432000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 432000 WRITING COORDINATES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 432000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 432040 83.7585 -188.426 126.908 -158.126 -252.75 -93.5296 71.2236 50.7823 163.875 GPRESSURE: 432040 133.779 -133.858 132.958 -179.502 -245.661 -115.653 -9.73864 60.2218 198.905 PRESSAVG: 432040 27.2604 -63.7341 150.187 -9.47614 -149.237 -201.962 82.7346 -87.577 205.434 GPRESSAVG: 432040 33.5635 -70.096 149.329 -9.23018 -151.54 -190.638 89.2063 -97.2321 200.517 TIMING: 432040 CPU: 1307.44, 0.00547907/step Wall: 1307.44, 0.00547907/step, 0.103433 hours remaining, 206.953125 MB of memory in use. ENERGY: 432040 736.8259 2100.8151 1985.7000 123.5935 -205837.5997 17556.4050 120.1259 0.0000 34262.3050 -148951.8293 299.2212 -183214.1343 -148855.9257 299.7653 -1.7055 29.0075 554552.9631 27.8191 27.5136 PRESSURE: 432080 70.766 113.068 18.3438 130.198 -31.3497 -73.3334 -38.2682 34.3668 -27.4522 GPRESSURE: 432080 107.872 105.719 117.618 106.5 30.5972 -124.502 -112.903 -19.2256 -24.6807 PRESSAVG: 432080 182.026 -58.8454 101.817 -40.6807 -95.6988 -189.135 48.0524 -49.0526 -53.0108 GPRESSAVG: 432080 175.386 -63.806 104.522 -30.1062 -86.9439 -195.581 44.9289 -41.4261 -54.1793 TIMING: 432080 CPU: 1307.56, 0.00293507/step Wall: 1307.56, 0.00293507/step, 0.0553751 hours remaining, 206.953125 MB of memory in use. ENERGY: 432080 716.4379 2102.0276 1997.3943 114.0082 -205990.5437 17662.6961 113.7227 0.0000 34298.1923 -148986.0644 299.5346 -183284.2567 -148892.7605 299.8085 3.9880 37.9294 555618.4794 11.1056 11.4209 PRESSURE: 432120 -78.5317 -87.653 137.479 -24.0889 110.274 115.141 122.962 128.404 76.8125 GPRESSURE: 432120 -16.7892 -37.0991 210.626 -98.5198 95.2505 150.335 35.1209 61.5379 125.886 PRESSAVG: 432120 121.113 73.1897 76.052 122.218 -121.04 6.60324 43.128 59.4257 3.48804 GPRESSAVG: 432120 118.81 71.6297 77.7885 111.908 -123.807 14.1452 42.7232 46.7243 8.51897 TIMING: 432120 CPU: 1307.67, 0.0029454/step Wall: 1307.67, 0.0029454/step, 0.0555371 hours remaining, 206.953125 MB of memory in use. ENERGY: 432120 768.4284 2125.7510 1991.8551 122.7561 -206586.7855 18146.4585 113.7084 0.0000 34352.1057 -148965.7223 300.0055 -183317.8280 -148874.4625 299.9242 36.1848 68.1159 555569.5406 1.1871 1.1741 PRESSURE: 432160 361.866 72.4963 -36.201 114.224 -161.154 24.9429 -68.6543 82.519 18.0547 GPRESSURE: 432160 433.449 49.9588 -61.6163 151.647 -135.516 103.94 -72.3431 66.9402 19.1381 PRESSAVG: 432160 110.161 -20.162 64.2677 42.0173 -9.38301 87.3484 37.9643 120.033 -13.786 GPRESSAVG: 432160 114.921 -20.5431 56.6782 52.947 -12.7149 87.4762 39.9756 131.664 -13.9644 TIMING: 432160 CPU: 1307.79, 0.00289702/step Wall: 1307.79, 0.00289702/step, 0.0545928 hours remaining, 206.953125 MB of memory in use. ENERGY: 432160 719.9887 2051.3437 1983.9015 109.3900 -206490.1383 18038.5608 109.3526 0.0000 34434.7660 -149042.8349 300.7274 -183477.6009 -148948.6722 300.6594 72.9224 105.6904 555153.2720 28.9973 29.4141 PRESSURE: 432200 -205.771 31.7951 174.718 26.8654 56.5157 -48.4571 150.767 -51.2951 -101.675 GPRESSURE: 432200 -177.942 69.0158 176.294 50.8579 111.306 14.7204 109.077 13.4986 -86.4728 PRESSAVG: 432200 151.948 78.1636 46.0634 93.9219 -62.3866 -31.2996 17.5209 4.12675 -65.4942 GPRESSAVG: 432200 150.864 80.7246 47.911 93.8688 -62.1538 -30.909 17.6234 7.63159 -65.694 TIMING: 432200 CPU: 1307.91, 0.00295566/step Wall: 1307.91, 0.00295566/step, 0.055665 hours remaining, 206.953125 MB of memory in use. ENERGY: 432200 726.3258 2025.9142 1980.0886 113.9558 -206098.3348 17743.1727 112.6243 0.0000 34435.7151 -148960.5383 300.7357 -183396.2533 -148860.0066 300.3239 -83.6434 -51.0363 555969.2541 8.0223 7.6722 PRESSURE: 432240 33.8985 89.5482 59.1413 48.2212 -117.113 -71.4278 96.233 -102.464 -315.179 GPRESSURE: 432240 54.9865 34.3149 78.0175 139.733 -92.8432 -86.5695 47.3367 -59.6632 -254.744 PRESSAVG: 432240 57.6384 100.094 51.5324 71.194 79.5092 60.0269 66.2198 35.6264 -164.351 GPRESSAVG: 432240 58.4151 102.162 62.0371 68.5546 78.061 54.4053 50.6814 30.5583 -162.8 TIMING: 432240 CPU: 1308.02, 0.00292275/step Wall: 1308.02, 0.00292275/step, 0.0550126 hours remaining, 206.953125 MB of memory in use. ENERGY: 432240 714.0528 2122.7536 2020.0926 119.1790 -205921.0755 17563.8191 121.8007 0.0000 34291.7768 -148967.6009 299.4786 -183259.3777 -148872.8901 299.2149 -132.7976 -97.5336 556478.7925 -9.0679 -8.7747 PRESSURE: 432280 -166.596 38.5298 13.6674 42.5239 -195.866 -3.04054 -6.1263 -62.1222 -192.32 GPRESSURE: 432280 -192.012 94.2797 -4.80228 -23.2273 -155.215 -78.7149 9.79711 -2.2859 -103.79 PRESSAVG: 432280 82.3224 114.069 -31.6734 95.7213 20.9752 50.5207 -32.4467 12.0512 -93.8555 GPRESSAVG: 432280 82.6994 112.275 -33.5939 94.4459 20.527 55.1762 -23.7697 13.6055 -95.2247 TIMING: 432280 CPU: 1308.14, 0.00293463/step Wall: 1308.14, 0.00293463/step, 0.0552037 hours remaining, 206.953125 MB of memory in use. ENERGY: 432280 753.7074 2090.9302 1999.1481 117.6438 -206057.3815 17618.8148 115.8356 0.0000 34411.2156 -148950.0860 300.5217 -183361.3016 -148851.2552 300.3990 -184.9275 -150.3388 556550.3722 3.1473 2.6672 LDB: ============= START OF LOAD BALANCING ============== 1311.55 LDB: ============== END OF LOAD BALANCING =============== 1311.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1311.55 PRESSURE: 432320 60.2451 -11.1063 -105.731 -33.6701 -207.536 -128.28 -89.111 -165.325 -319.634 GPRESSURE: 432320 112.565 21.43 -73.0568 21.874 -228.005 -86.0708 -156.139 -209.118 -241.174 PRESSAVG: 432320 68.8786 93.2534 -46.9404 82.8414 -18.7173 -49.2456 -50.4541 -91.5597 -66.3109 GPRESSAVG: 432320 69.2631 102.036 -46.0701 76.909 -18.2068 -42.1306 -56.554 -103.87 -66.0864 TIMING: 432320 CPU: 1308.26, 0.00297975/step Wall: 1308.26, 0.00297976/step, 0.0560194 hours remaining, 208.242188 MB of memory in use. ENERGY: 432320 720.0512 2067.2963 1997.5733 104.7628 -205499.6516 17353.9259 115.5741 0.0000 34176.2608 -148964.2071 298.4698 -183140.4679 -148865.1663 299.5641 -155.6417 -118.8713 556535.4777 -5.3832 -5.0100 PRESSURE: 432360 -242.42 -246.807 -180.387 -244.001 119.945 41.7191 -121.053 1.89161 80.3204 GPRESSURE: 432360 -255.951 -264.307 -115.26 -243.434 182.681 32.7477 -85.2085 -37.1518 127.172 PRESSAVG: 432360 75.8134 -73.0546 -152.042 -84.7559 28.1594 -68.9578 -111.136 -112.942 -39.8795 GPRESSAVG: 432360 77.7948 -82.2092 -158.014 -80.9141 27.3988 -67.4845 -94.2495 -103.661 -40.7088 TIMING: 432360 CPU: 1308.38, 0.00297237/step Wall: 1308.38, 0.00297237/step, 0.0558475 hours remaining, 208.445312 MB of memory in use. ENERGY: 432360 721.8786 2094.5290 1961.5086 108.3672 -205917.5824 17650.6104 120.3962 0.0000 34299.1017 -148961.1907 299.5426 -183260.2925 -148867.0085 300.0009 -14.0516 17.9674 555529.8064 21.3644 21.4949 LDB: ============= START OF LOAD BALANCING ============== 1311.85 LDB: Largest compute 4820 load 0.028188 is 23.9% of average load 0.117916 LDB: Average compute 0.001714 is 1.5% of average load 0.117916 LDB: TIME 1311.85 LOAD: AVG 0.117916 MAX 0.162263 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.445 MB LDB: TIME 1311.85 LOAD: AVG 0.117916 MAX 0.162263 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 1311.85 LOAD: AVG 0.117916 MAX 0.162263 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1311.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1311.86 PRESSURE: 432400 -125.487 -157.195 -110.942 -198.231 21.8808 15.2655 -30.0112 12.8329 -9.88353 GPRESSURE: 432400 -57.6025 -242.35 -140.973 -249.74 31.5377 45.6304 -31.1023 -14.8084 13.5439 PRESSAVG: 432400 -32.3424 -134.577 -109.083 -155.557 108.925 53.0339 -24.1797 21.124 46.8468 GPRESSAVG: 432400 -33.5469 -133.318 -117.65 -163.061 109.761 41.7567 -21.5467 11.809 47.9162 TIMING: 432400 CPU: 1308.51, 0.00314165/step Wall: 1308.51, 0.00314165/step, 0.0589933 hours remaining, 207.269531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 432400 720.0977 2056.4932 1976.0561 109.6872 -205873.8479 17661.6333 121.4102 0.0000 34257.9995 -148970.4707 299.1836 -183228.4702 -148875.7992 299.8742 -37.8300 -4.1736 556087.4773 41.1432 41.3768 PRESSURE: 432440 -150.765 55.5069 -83.1186 36.192 -108.738 7.32025 -34.0282 79.8169 -317.01 GPRESSURE: 432440 -198.89 117.956 -69.7279 52.7488 18.601 4.35306 -90.909 77.4335 -298.353 PRESSAVG: 432440 -93.0982 -48.9441 -109.014 -80.4819 96.1882 -9.47177 -58.2142 41.8867 -15.1261 GPRESSAVG: 432440 -96.0051 -50.8324 -105.999 -75.3429 100.38 -5.38484 -70.9419 48.3628 -16.559 TIMING: 432440 CPU: 1308.62, 0.0029079/step Wall: 1308.62, 0.0029079/step, 0.0545716 hours remaining, 207.472656 MB of memory in use. ENERGY: 432440 767.0919 2128.2763 1981.1466 113.3905 -205921.1997 17635.1111 120.3825 0.0000 34361.5573 -148814.2435 300.0880 -183175.8009 -148716.0513 300.3104 -192.1710 -159.5475 556848.1611 -4.0120 -4.0613 PRESSURE: 432480 137.648 113.254 115.856 143.201 32.6623 -232.463 198.468 -139.615 -345.157 GPRESSURE: 432480 147.869 73.7106 61.9466 84.6687 44.0884 -173.9 234.926 -220.661 -261.332 PRESSAVG: 432480 -29.1438 -34.9096 27.6632 -32.4066 60.3697 -103.413 93.1436 -13.0763 -95.9431 GPRESSAVG: 432480 -32.3908 -31.704 31.0417 -33.9729 61.995 -98.598 102.088 -15.1494 -92.7265 TIMING: 432480 CPU: 1308.74, 0.00292903/step Wall: 1308.74, 0.00292903/step, 0.0549356 hours remaining, 207.472656 MB of memory in use. ENERGY: 432480 686.1359 2128.3608 1996.3782 110.4424 -205915.6990 17667.7020 111.9378 0.0000 34463.1697 -148751.5722 300.9754 -183214.7419 -148651.6511 300.4850 -58.2821 -23.1250 556391.6650 -21.5724 -21.0408 PRESSURE: 432520 147.401 -35.4818 -33.4607 4.98634 -282.858 -263.047 99.2593 -196.003 -204.069 GPRESSURE: 432520 126.522 -29.4018 -155.061 40.3989 -180.77 -332.672 103.435 -141.093 -182.631 PRESSAVG: 432520 80.7776 -50.4347 21.3034 -4.04817 99.2798 -118.138 130.124 -36.657 -125.777 GPRESSAVG: 432520 84.3888 -47.124 16.8161 0.876104 98.9565 -125.76 127.802 -33.9863 -130.038 TIMING: 432520 CPU: 1308.86, 0.0029453/step Wall: 1308.86, 0.0029453/step, 0.055208 hours remaining, 207.472656 MB of memory in use. ENERGY: 432520 733.4882 2087.9703 1982.9397 118.6411 -205803.9855 17718.4123 111.9000 0.0000 34248.7028 -148801.9309 299.1024 -183050.6338 -148707.0405 299.7797 -113.1754 -78.9599 556571.6226 18.0935 17.7691 PRESSURE: 432560 -113.79 53.0712 -106.78 75.3728 -316.962 -121.383 43.2718 -117.413 -363.061 GPRESSURE: 432560 -121.377 49.3263 -203.766 49.391 -303.059 -158.348 109.491 -42.9813 -273.486 PRESSAVG: 432560 92.6437 10.7075 -122.708 39.4181 -67.4623 -150.037 16.9157 -119.15 -3.78199 GPRESSAVG: 432560 93.3753 8.76651 -118.672 34.5363 -69.2225 -159.901 20.6971 -116.642 -2.79788 TIMING: 432560 CPU: 1308.97, 0.00293206/step Wall: 1308.97, 0.00293206/step, 0.0549272 hours remaining, 207.472656 MB of memory in use. ENERGY: 432560 710.7002 2040.4102 1967.8489 116.7850 -205076.7823 17044.2553 112.8677 0.0000 34225.2818 -148858.6331 298.8979 -183083.9148 -148757.5840 299.2778 -264.6045 -232.6405 557624.4309 7.1331 7.1183 PRESSURE: 432600 -115.169 -42.5579 -119.152 -67.9016 -229.708 -123.271 70.6384 -188.832 -21.6608 GPRESSURE: 432600 -34.8888 -68.9452 -118.576 -52.833 -237.205 -100.482 109.572 -213.963 8.91493 PRESSAVG: 432600 138.297 44.2607 -90.0221 34.9195 -188.381 -75.0329 83.7132 -114.002 -18.2219 GPRESSAVG: 432600 138.161 44.4704 -87.6968 38.2419 -190.217 -61.5576 75.6452 -126.608 -16.5822 TIMING: 432600 CPU: 1309.09, 0.0029579/step Wall: 1309.09, 0.0029579/step, 0.0553785 hours remaining, 207.472656 MB of memory in use. ENERGY: 432600 755.0393 2059.5703 1998.8421 122.2843 -205570.7647 17453.8505 106.7461 0.0000 34093.0944 -148981.3376 297.7435 -183074.4321 -148887.3175 298.4140 -122.1794 -87.7264 556561.9929 -22.7685 -22.8795 PRESSURE: 432640 124.339 125.714 -294.478 85.0641 -38.027 63.9711 -59.0514 18.4858 -30.1162 GPRESSURE: 432640 138.249 48.9778 -299.546 68.9934 -18.9466 37.7506 8.28025 98.6737 42.724 PRESSAVG: 432640 141.841 30.0195 -168.308 -0.206397 -143.751 58.0463 50.9699 -6.3188 21.2925 GPRESSAVG: 432640 135.217 21.9565 -171.573 -9.45047 -138.092 52.2998 53.8918 12.8445 22.3953 TIMING: 432640 CPU: 1309.21, 0.00294209/step Wall: 1309.21, 0.00294209/step, 0.0550498 hours remaining, 207.472656 MB of memory in use. ENERGY: 432640 725.0646 2015.7443 2003.7855 122.0993 -206304.7312 17876.3985 104.4065 0.0000 34490.2152 -148967.0174 301.2116 -183457.2326 -148868.0070 300.0674 18.7321 54.0088 556569.2967 6.4609 6.5066 PRESSURE: 432680 55.7027 5.53594 -383.654 5.53034 -249.434 -123.994 -249.739 -173.345 -110.129 GPRESSURE: 432680 88.3389 -15.7004 -376.684 4.47273 -193.599 -53.5819 -240.516 -210.579 -97.003 PRESSAVG: 432680 202.699 34.3616 -270.913 8.84481 -84.4377 22.9058 -85.405 -7.20651 -143.957 GPRESSAVG: 432680 210.859 30.5359 -274.258 26.6745 -90.1841 28.3558 -81.9334 -13.5146 -144.862 TIMING: 432680 CPU: 1309.33, 0.00298641/step Wall: 1309.33, 0.00298641/step, 0.0558459 hours remaining, 207.472656 MB of memory in use. ENERGY: 432680 765.9735 2039.8739 1988.4853 115.0195 -206001.5655 17645.8139 115.0706 0.0000 34271.3852 -149059.9436 299.3005 -183331.3288 -148961.6182 300.8704 -101.2867 -67.4211 556846.4819 -8.5650 -8.0622 PRESSURE: 432720 -87.1846 -38.046 -325.01 -3.40024 -110.154 224.447 -234.624 173.851 -177.138 GPRESSURE: 432720 -67.0902 -53.9815 -346.239 -15.0887 -21.5928 307.838 -266.33 104.341 -188.334 PRESSAVG: 432720 34.4197 -59.1682 -370.932 -39.5239 -35.3109 90.0876 -264.274 26.0075 19.2426 GPRESSAVG: 432720 34.8473 -44.1912 -360.748 -49.7578 -34.9001 92.238 -274.958 28.0472 18.6253 TIMING: 432720 CPU: 1309.45, 0.00295798/step Wall: 1309.45, 0.00295798/step, 0.0552813 hours remaining, 207.472656 MB of memory in use. ENERGY: 432720 737.6837 2123.6204 1959.5452 125.7551 -205814.0008 17458.1959 118.7664 0.0000 34303.4069 -148987.0272 299.5802 -183290.4341 -148886.5659 299.7892 -124.8255 -92.3389 556526.0790 6.1171 6.1908 PRESSURE: 432760 -151.311 -33.4576 -65.4764 -59.8756 -250.599 10.5192 0.0215229 7.18421 -164.323 GPRESSURE: 432760 -144.317 -10.2371 -123.793 -77.1133 -248.162 115.584 0.431253 45.5095 -69.8734 PRESSAVG: 432760 -37.0684 30.1802 -89.1413 49.3449 -60.2191 98.7012 -21.4326 71.5575 22.1942 GPRESSAVG: 432760 -40.0913 20.6783 -92.1095 59.1946 -56.8341 91.8016 -10.5071 68.3761 21.5063 TIMING: 432760 CPU: 1309.56, 0.00292691/step Wall: 1309.56, 0.00292691/step, 0.0546682 hours remaining, 207.472656 MB of memory in use. ENERGY: 432760 731.1352 2049.6824 1983.8093 116.1908 -205908.1492 17494.3438 124.6154 0.0000 34386.1066 -149022.2658 300.3024 -183408.3724 -148917.7022 299.1291 -188.7444 -154.1174 556653.4358 -25.0311 -25.1397 PRESSURE: 432800 88.2956 29.9415 -70.1485 -1.99254 -35.2151 -132.683 42.0874 -115.835 90.4645 GPRESSURE: 432800 139.027 -14.4879 -110.233 32.8755 11.4948 -113.337 103.429 -101.303 81.0096 PRESSAVG: 432800 48.0535 -9.98605 -122.975 -51.1882 8.15128 -65.1631 -27.2931 -58.057 83.0414 GPRESSAVG: 432800 46.13 -18.6926 -130.119 -42.337 5.00971 -66.5685 -32.3248 -60.6259 86.15 TIMING: 432800 CPU: 1309.68, 0.0029335/step Wall: 1309.68, 0.0029335/step, 0.0547587 hours remaining, 207.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 432800 731.1609 2131.3717 1981.7310 111.7704 -205942.4436 17845.6746 108.8989 0.0000 34057.2822 -148974.5540 297.4307 -183031.8362 -148882.3122 299.6098 47.8484 77.1772 556237.1591 46.4154 45.7632 PRESSURE: 432840 -176.597 1.16951 -152.857 18.8496 -193.785 -7.7058 -112.011 52.1698 -98.9501 GPRESSURE: 432840 -139.706 71.6227 -116.779 -9.97987 -156.862 185.145 -72.2068 -46.3102 -85.8958 PRESSAVG: 432840 -52.4162 100.73 -126.844 89.2888 -33.823 23.2597 -52.4597 57.6367 90.7179 GPRESSAVG: 432840 -53.1949 105.896 -120.934 79.0375 -31.5933 34.0177 -46.1951 53.1824 89.8492 TIMING: 432840 CPU: 1309.8, 0.00293715/step Wall: 1309.8, 0.00293715/step, 0.0547941 hours remaining, 207.472656 MB of memory in use. ENERGY: 432840 775.2061 2058.8524 1969.5040 118.7150 -206180.4917 17771.9152 121.3316 0.0000 34323.5844 -149041.3829 299.7564 -183364.9673 -148946.3718 299.3658 -156.4439 -127.4879 556810.0858 1.4929 1.6870 PRESSURE: 432880 -81.9362 -56.3646 -38.3156 4.38561 -24.3172 57.3516 -11.6979 24.1336 -71.6802 GPRESSURE: 432880 17.9311 -39.8807 -25.9085 -62.1681 -27.9927 85.1822 -31.9162 -115.989 -65.6635 PRESSAVG: 432880 -146.678 -21.2864 -65.6907 18.7327 195.582 41.7564 -26.8722 62.2636 -41.7653 GPRESSAVG: 432880 -144.606 -13.1312 -66.7714 12.5257 195.723 25.4402 -26.0399 63.7695 -45.5314 TIMING: 432880 CPU: 1309.92, 0.00291771/step Wall: 1309.92, 0.00291772/step, 0.0543992 hours remaining, 207.472656 MB of memory in use. ENERGY: 432880 732.5462 2062.5756 1993.0279 125.0263 -205911.4515 17642.9967 113.3025 0.0000 34192.2425 -149049.7337 298.6094 -183241.9762 -148956.5443 299.2623 -59.3112 -25.2417 556564.0766 2.3793 1.8617 PRESSURE: 432920 -50.6084 -64.5859 -59.8197 36.0945 -249.638 -115.015 5.74365 -181.423 -199.183 GPRESSURE: 432920 -64.9599 -58.9346 21.304 21.8969 -167.125 -43.3406 -73.923 -126.667 -160.928 PRESSAVG: 432920 111.745 -108.841 -95.0102 -17.4827 -68.0897 81.9607 -56.7296 33.4274 40.9059 GPRESSAVG: 432920 113.731 -109.459 -106.181 -17.4347 -71.1865 87.0383 -55.9597 47.4031 42.5143 TIMING: 432920 CPU: 1310.03, 0.00295416/step Wall: 1310.03, 0.00295416/step, 0.0550459 hours remaining, 207.472656 MB of memory in use. ENERGY: 432920 762.8433 2046.5060 1998.3501 125.1655 -205685.6120 17510.1846 121.9509 0.0000 34092.8997 -149027.7118 297.7418 -183120.6116 -148926.0087 298.9142 -166.4765 -131.0043 556759.3373 28.1869 28.3531 PRESSURE: 432960 75.5671 -0.551403 52.6111 139.501 192.627 -32.1403 53.4484 -52.3793 -152.867 GPRESSURE: 432960 109.933 31.6968 -10.6344 137.364 257.219 -76.9236 19.1245 -83.4304 -137.966 PRESSAVG: 432960 -47.4205 -140.884 -81.8861 -16.6427 -16.1037 4.44501 -40.9809 -52.9279 -84.6285 GPRESSAVG: 432960 -43.1991 -138.249 -76.0396 -14.4302 -15.2836 4.29244 -44.3102 -68.2343 -89.0386 TIMING: 432960 CPU: 1310.15, 0.00293161/step Wall: 1310.15, 0.00293161/step, 0.0545931 hours remaining, 207.472656 MB of memory in use. ENERGY: 432960 758.5616 2010.9780 1988.8442 125.0912 -206235.8936 17967.1805 108.9255 0.0000 34193.2532 -149083.0594 298.6182 -183276.3126 -148990.2614 298.3864 38.4425 76.3951 556208.9809 -49.3842 -49.1738 PRESSURE: 433000 86.0708 -3.2378 -137.886 178.27 -113.129 -418.439 -137.093 -275.535 -236.037 GPRESSURE: 433000 100.062 -1.71501 -173.317 142.127 -114.334 -394.841 -79.4431 -209.711 -160.256 PRESSAVG: 433000 105.029 3.00834 -8.77232 158.754 2.21802 -84.1337 -1.53374 -1.39709 -131.852 GPRESSAVG: 433000 99.3427 7.43971 -2.88741 153.013 7.97162 -90.6586 -11.2193 2.39431 -130.586 TIMING: 433000 CPU: 1310.27, 0.00294507/step Wall: 1310.27, 0.00294507/step, 0.0548111 hours remaining, 207.472656 MB of memory in use. ENERGY: 433000 748.7429 2101.2364 1982.0680 108.0123 -205912.9745 17577.0303 112.5689 0.0000 34308.4208 -148974.8949 299.6240 -183283.3157 -148880.7058 298.4676 -87.6983 -58.1761 555859.8928 -8.2016 -7.7572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 433000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 433000 WRITING COORDINATES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 433000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 433040 27.3553 -218.526 29.8121 -80.3713 122.206 -240.866 97.0771 -126.914 -172.346 GPRESSURE: 433040 69.2164 -139.309 -2.37222 -116.632 139.347 -279.91 74.2202 -99.1142 -127.881 PRESSAVG: 433040 39.17 -174.779 -33.6479 5.10204 -16.145 -197.429 -5.25382 -71.2221 0.333329 GPRESSAVG: 433040 34.58 -189.531 -32.0778 19.7518 -13.5343 -193.697 -2.56469 -66.2209 2.95085 TIMING: 433040 CPU: 1310.41, 0.00339303/step Wall: 1310.41, 0.00339303/step, 0.0631104 hours remaining, 207.531250 MB of memory in use. ENERGY: 433040 773.0667 2085.6273 1975.2162 117.3047 -206077.1845 17890.5658 108.8120 0.0000 34095.5778 -149031.0141 297.7652 -183126.5919 -148940.5737 299.5405 -7.5949 26.8944 555847.5813 7.7861 7.9989 PRESSURE: 433080 52.5562 34.9903 -122.341 65.139 247.589 -212.52 3.4388 -141.417 -81.8981 GPRESSURE: 433080 37.3065 103.968 -173.44 164.709 331.268 -180.117 9.1606 -176.369 -56.1029 PRESSAVG: 433080 25.7659 -38.2735 -65.8491 37.3488 283.445 -243.595 36.4973 -137.482 -173.782 GPRESSAVG: 433080 29.3839 -27.8473 -67.5523 39.5416 283.197 -236.779 33.7811 -138.162 -175.869 TIMING: 433080 CPU: 1310.52, 0.00293275/step Wall: 1310.52, 0.00293275/step, 0.0545165 hours remaining, 207.531250 MB of memory in use. ENERGY: 433080 729.7035 2046.7961 1968.6094 110.9647 -206185.1091 17957.2953 108.7030 0.0000 34256.3901 -149006.6471 299.1696 -183263.0371 -148910.2318 299.1412 72.7490 104.1574 556441.6268 45.1431 45.5705 PRESSURE: 433120 -66.3925 -3.15104 90.6592 -54.4695 -178.314 0.303945 188.529 -71.7396 84.8634 GPRESSURE: 433120 -41.3116 -12.7407 8.2788 -123.133 -149.279 -9.94545 256.436 -119.179 128.848 PRESSAVG: 433120 -153.311 30.4448 -7.90465 13.8563 161.749 -64.7487 108.407 -58.6856 40.8445 GPRESSAVG: 433120 -147.911 23.2976 -12.4185 2.50704 157.515 -76.8147 113.966 -55.9019 39.9914 TIMING: 433120 CPU: 1310.64, 0.00290703/step Wall: 1310.64, 0.00290703/step, 0.0540062 hours remaining, 207.531250 MB of memory in use. ENERGY: 433120 741.8503 2082.1785 1978.7096 120.3241 -206114.7267 17706.3046 113.6515 0.0000 34317.4164 -149054.2919 299.7025 -183371.7082 -148959.0894 298.9168 -53.2809 -20.5808 555775.0106 16.4276 16.5317 PRESSURE: 433160 62.8735 101.455 47.0701 -12.4647 -23.6339 -21.4681 41.4335 -111.664 268.922 GPRESSURE: 433160 38.8643 86.6249 -36.2392 -57.6326 69.3429 97.0497 141.844 -149.404 309.818 PRESSAVG: 433160 65.6621 97.3655 77.1278 16.472 -13.2049 -52.6475 118.421 -157.333 -21.4379 GPRESSAVG: 433160 63.132 102.304 79.2174 16.1076 -13.3347 -34.9399 120.327 -170.48 -18.9954 TIMING: 433160 CPU: 1310.75, 0.00289735/step Wall: 1310.75, 0.00289735/step, 0.053794 hours remaining, 207.531250 MB of memory in use. ENERGY: 433160 763.7581 2035.0803 1969.6182 129.3191 -206317.1472 18053.1712 113.5561 0.0000 34259.4799 -148993.1643 299.1966 -183252.6442 -148900.4926 298.7600 102.7205 139.3417 555549.8252 10.3398 10.2673 PRESSURE: 433200 -142.079 244.535 70.6732 89.4096 6.80149 77.2906 -46.3727 120.576 29.5911 GPRESSURE: 433200 -52.5412 216.832 11.7463 19.6634 31.6703 161.159 -95.2065 102.456 19.6083 PRESSAVG: 433200 33.0594 86.6021 63.3473 -60.8676 46.8132 106.017 3.34767 91.5225 25.6452 GPRESSAVG: 433200 34.0248 80.2123 73.3592 -57.2168 46.9765 98.0491 -7.1693 102.587 25.013 TIMING: 433200 CPU: 1310.87, 0.00287405/step Wall: 1310.87, 0.00287405/step, 0.0533296 hours remaining, 207.531250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 433200 747.5060 2070.6192 1971.0398 100.7205 -206067.0387 17763.7625 115.6003 0.0000 34284.0918 -149013.6985 299.4115 -183297.7904 -148917.9718 298.8884 -35.2288 -0.4209 556077.1788 35.1726 35.3381 PRESSURE: 433240 -29.3748 24.9842 45.4823 -76.8225 34.297 14.7031 -107.914 141.204 119.687 GPRESSURE: 433240 10.9874 39.3892 52.0477 -53.0887 99.8429 -0.273127 -59.0149 42.8078 121.355 PRESSAVG: 433240 -5.70538 110.879 121.691 -32.8253 55.327 -43.2816 -19.0596 56.702 63.9633 GPRESSAVG: 433240 -4.81515 117.271 117.575 -34.7079 56.6052 -33.0124 -16.6304 51.6872 61.0657 TIMING: 433240 CPU: 1310.99, 0.00294129/step Wall: 1310.99, 0.00294129/step, 0.0545446 hours remaining, 207.531250 MB of memory in use. ENERGY: 433240 739.5945 2037.8084 1985.0757 114.6637 -206259.3155 17872.7467 115.7351 0.0000 34291.0955 -149102.5959 299.4727 -183393.6914 -148996.3013 299.4148 41.5364 77.3951 556576.2668 37.8616 37.6186 PRESSURE: 433280 -83.0404 -91.8508 51.1794 -158.694 35.8468 50.7995 -79.8397 102.148 -349.784 GPRESSURE: 433280 -53.6964 -93.9421 86.0683 -91.9423 88.2763 14.8837 -55.5267 128.901 -331.654 PRESSAVG: 433280 -29.832 5.56956 146.829 -72.1208 -15.7854 -78.9478 4.39425 27.3617 -27.8078 GPRESSAVG: 433280 -34.5784 6.74175 148.916 -72.142 -14.8382 -87.4024 -0.037549 33.4712 -24.8576 TIMING: 433280 CPU: 1311.1, 0.00290527/step Wall: 1311.1, 0.00290527/step, 0.0538443 hours remaining, 207.531250 MB of memory in use. ENERGY: 433280 760.4951 2044.3095 1978.7567 107.6802 -206120.9295 17728.6787 112.4960 0.0000 34296.7753 -149091.7380 299.5223 -183388.5133 -148985.8590 299.8099 -132.3257 -99.0246 557630.8286 -24.4751 -24.7580 PRESSURE: 433320 -124.774 179.454 105.132 163.358 -127.26 12.332 55.8207 -83.0486 21.7271 GPRESSURE: 433320 -94.9425 168.635 143.441 111.876 -47.2015 49.7944 20.9774 -125.181 11.6502 PRESSAVG: 433320 14.3961 96.5253 56.8729 51.5516 -98.4545 91.0177 -35.1204 62.7882 -55.592 GPRESSAVG: 433320 15.9583 90.8888 54.2223 40.9579 -99.964 88.9935 -21.7375 60.8396 -55.1043 TIMING: 433320 CPU: 1311.22, 0.0029578/step Wall: 1311.22, 0.0029578/step, 0.0547851 hours remaining, 207.531250 MB of memory in use. ENERGY: 433320 731.3920 2013.5052 1955.8040 124.7654 -206163.6522 17842.0350 110.5949 0.0000 34216.9144 -149168.6414 298.8248 -183385.5558 -149074.2620 298.9940 -76.7687 -43.4979 557374.6796 -46.5501 -46.3700 PRESSURE: 433360 -89.3023 -220.576 21.9016 -211.095 9.51053 208.409 -75.6553 -53.5778 -18.2258 GPRESSURE: 433360 -13.9994 -221.761 20.4905 -181.119 56.0068 221.893 -70.0259 55.4104 -29.8149 PRESSAVG: 433360 5.4567 20.0021 96.2398 26.4346 132.702 141.543 16.9935 -40.7079 -157.75 GPRESSAVG: 433360 4.46901 27.2325 97.7906 33.6998 130.339 139.6 10.1819 -36.9697 -156.284 TIMING: 433360 CPU: 1311.34, 0.00291825/step Wall: 1311.34, 0.00291825/step, 0.0540201 hours remaining, 207.531250 MB of memory in use. ENERGY: 433360 719.6388 2002.5385 1945.5087 117.4989 -206374.5941 18036.4070 112.5778 0.0000 34311.7900 -149128.6345 299.6534 -183440.4245 -149040.2754 298.4715 -32.6725 4.0642 556632.8602 -6.5303 -7.1587 PRESSURE: 433400 105.004 -134.473 104.041 -104.164 306.07 269.846 2.07944 -14.7471 -201.929 GPRESSURE: 433400 136.834 -131.377 56.7013 -52.8451 287.38 222.362 -33.9806 61.8753 -117.245 PRESSAVG: 433400 59.0743 -55.6747 13.4894 -38.381 69.6216 353.161 -96.4486 81.2026 -25.4649 GPRESSAVG: 433400 65.7056 -54.8225 10.783 -36.2258 65.3981 353.506 -91.125 75.819 -27.6509 TIMING: 433400 CPU: 1311.46, 0.0029286/step Wall: 1311.46, 0.0029286/step, 0.0541791 hours remaining, 207.531250 MB of memory in use. ENERGY: 433400 735.9626 2108.1210 1971.3215 121.6395 -206411.2565 17966.3701 100.8815 0.0000 34286.3318 -149120.6285 299.4311 -183406.9603 -149026.8516 299.1516 69.7150 102.3233 556099.6877 34.4103 34.4843 PRESSURE: 433440 -115.055 -54.7147 155.1 5.23132 -28.4735 -102.059 101.115 -282.645 -96.497 GPRESSURE: 433440 -61.6766 -73.3087 164.89 16.4648 14.9895 -68.2169 108.578 -311.347 -92.2227 PRESSAVG: 433440 112.16 -59.9653 67.3569 -22.1822 44.3415 129.217 -4.19792 -140.431 -130.007 GPRESSAVG: 433440 109.576 -61.2634 62.8113 -22.9162 43.0223 130.281 -4.53692 -141.059 -126.589 TIMING: 433440 CPU: 1311.57, 0.00294357/step Wall: 1311.57, 0.00294357/step, 0.0544233 hours remaining, 207.531250 MB of memory in use. ENERGY: 433440 786.2382 2057.6810 1969.0098 109.6362 -206110.0784 17748.5353 107.8549 0.0000 34336.6446 -148994.4785 299.8705 -183331.1231 -148899.2801 299.4962 -80.0084 -46.3033 556426.0809 8.8316 8.6695 PRESSURE: 433480 -64.1936 34.5612 13.1165 108.842 -215.2 6.722 34.1203 16.4602 -235.957 GPRESSURE: 433480 3.39726 59.5867 81.6536 116.933 -215.866 40.2848 65.8756 2.29798 -204.1 PRESSAVG: 433480 18.2685 -41.4895 141.452 35.4505 3.68343 35.9689 126.765 -44.2512 -122.836 GPRESSAVG: 433480 20.9192 -40.9298 128.003 36.6874 9.9653 38.4687 131.236 -40.6766 -130.653 TIMING: 433480 CPU: 1311.69, 0.00290704/step Wall: 1311.69, 0.00290704/step, 0.0537156 hours remaining, 207.531250 MB of memory in use. ENERGY: 433480 706.2865 2076.5032 1978.2430 102.7883 -205774.9827 17439.5198 114.7464 0.0000 34200.7733 -149156.1221 298.6839 -183356.8954 -149059.8385 299.2158 -171.7836 -138.8560 556346.8752 -33.6281 -33.2562 PRESSURE: 433520 123.615 -195.161 84.0878 -141.678 -86.7446 -329.694 83.6511 -93.8934 79.9212 GPRESSURE: 433520 170.938 -106.512 55.5564 -211.825 -72.0908 -282.975 76.7989 -113.375 125.397 PRESSAVG: 433520 87.2207 11.4217 101.436 72.7457 6.24172 -56.4298 117.22 68.5071 -110.5 GPRESSAVG: 433520 80.3351 6.00394 117.358 72.5073 1.68157 -59.2944 110.911 62.0331 -97.7011 TIMING: 433520 CPU: 1311.8, 0.00287012/step Wall: 1311.8, 0.00287012/step, 0.0530016 hours remaining, 207.531250 MB of memory in use. ENERGY: 433520 741.4759 2070.0776 1977.5579 113.3988 -206324.3249 17941.7034 115.1171 0.0000 34284.6465 -149080.3478 299.4163 -183364.9943 -148988.6196 299.0339 38.9305 74.7481 554941.8250 -5.6793 -5.2281 PRESSURE: 433560 165.549 173.738 235.087 128.825 55.6365 -300.991 150.557 -69.2915 -173.657 GPRESSURE: 433560 184.793 109.892 225.478 188.71 100.244 -335.8 148.608 -92.0378 -129.432 PRESSAVG: 433560 46.7489 -89.3445 110.923 -75.9806 -79.5286 -344.05 54.8068 -85.4221 -28.7792 GPRESSAVG: 433560 45.4273 -89.415 111.782 -72.3593 -74.0763 -334.584 52.8855 -82.9127 -33.2583 TIMING: 433560 CPU: 1311.92, 0.0028958/step Wall: 1311.92, 0.0028958/step, 0.0534436 hours remaining, 207.734375 MB of memory in use. ENERGY: 433560 740.1385 2066.3744 2003.0989 107.1202 -206282.9156 17906.8401 123.1002 0.0000 34276.0748 -149060.1684 299.3415 -183336.2432 -148964.5009 299.9207 15.8429 51.8684 554982.7875 -20.5196 -20.6358 PRESSURE: 433600 66.5074 16.9939 77.7314 -35.3814 120.735 -206.814 -10.0272 -167.273 257.585 GPRESSURE: 433600 27.5937 39.2916 241.562 -67.3821 197.901 -169.384 -116.985 -204.177 307.4 PRESSAVG: 433600 -14.0891 70.332 60.7387 16.3715 -91.046 -66.9736 -19.224 88.1824 57.1364 GPRESSAVG: 433600 -15.0552 85.2578 60.4455 8.77614 -86.887 -70.9316 -15.6582 89.2328 55.1809 TIMING: 433600 CPU: 1312.04, 0.00288324/step Wall: 1312.04, 0.00288324/step, 0.0531798 hours remaining, 207.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 433600 719.3314 2047.8290 1955.2160 115.5196 -206303.3455 18035.1322 119.6563 0.0000 34300.8029 -149009.8582 299.5574 -183310.6611 -148910.4321 299.4792 148.2761 177.6314 555640.0773 -15.9995 -15.5871 PRESSURE: 433640 -71.0642 -17.5677 329.269 -34.9587 -232.24 61.0465 300.928 -106.901 -270.288 GPRESSURE: 433640 -6.59352 60.7766 382.233 -37.5818 -205.482 20.6578 274.048 -55.6049 -255.008 PRESSAVG: 433640 -17.741 86.6626 116.635 41.5226 44.7068 -62.0353 42.4754 -155.693 -30.5054 GPRESSAVG: 433640 -10.0016 77.3396 122.794 40.088 41.2113 -61.0048 32.0162 -160.474 -33.6724 TIMING: 433640 CPU: 1312.15, 0.0029229/step Wall: 1312.15, 0.0029229/step, 0.0538788 hours remaining, 207.734375 MB of memory in use. ENERGY: 433640 766.6463 2009.6627 1985.1532 112.8183 -206142.6877 17759.2633 116.8248 0.0000 34345.4678 -149046.8513 299.9475 -183392.3191 -148946.5615 300.0446 -191.1975 -155.6947 556676.1033 -1.1799 -0.8209 PRESSURE: 433680 131.733 -27.1052 94.5763 10.4062 51.9399 11.0749 108.797 -162.629 -486.29 GPRESSURE: 433680 124.286 70.9885 118.445 -13.0712 118.015 29.0427 157.377 -236.384 -453.72 PRESSAVG: 433680 97.6136 10.2026 87.0093 14.5883 23.3166 114.536 86.1169 -70.3378 -192.216 GPRESSAVG: 433680 95.3098 3.90411 78.3792 23.9875 19.9856 103.049 97.0024 -60.5419 -185.69 TIMING: 433680 CPU: 1312.27, 0.00291664/step Wall: 1312.27, 0.00291664/step, 0.0537309 hours remaining, 207.734375 MB of memory in use. ENERGY: 433680 762.9715 2060.8551 1968.2057 113.7085 -206010.9378 17785.9402 108.7670 0.0000 34062.2504 -149148.2394 297.4741 -183210.4898 -149052.1619 299.4447 -100.8724 -70.4729 557051.4896 -23.7618 -23.4650 PRESSURE: 433720 -45.9684 -153.615 -79.4938 -119.836 27.9796 116.919 -2.01655 10.5459 -137.567 GPRESSURE: 433720 81.5704 -100.933 -206.068 -69.161 20.3311 111.988 50.0461 20.2677 -152.103 PRESSAVG: 433720 39.2837 -177.951 -36.1187 -124.551 -8.33116 81.1553 12.4178 -50.9811 -93.7098 GPRESSAVG: 433720 36.6104 -169.002 -40.0132 -123.942 -3.173 94.3776 3.23795 -58.5572 -95.3932 TIMING: 433720 CPU: 1312.39, 0.00290558/step Wall: 1312.39, 0.00290558/step, 0.0534949 hours remaining, 207.734375 MB of memory in use. ENERGY: 433720 710.3306 2069.3592 1964.6247 106.7993 -206137.2633 17718.0523 111.0407 0.0000 34331.4075 -149125.6491 299.8247 -183457.0566 -149028.6516 298.8027 -51.8521 -16.7338 555774.7498 -20.9191 -20.6519 PRESSURE: 433760 43.0651 88.6645 -101.956 97.9656 334.681 30.2899 -79.124 -16.5101 94.0346 GPRESSURE: 433760 43.9581 30.5909 -148.161 84.6459 369.303 38.6961 -82.6115 -114.632 150.181 PRESSAVG: 433760 38.4955 -19.7234 -26.9763 1.37101 190.851 164.808 26.6603 84.8623 -74.2942 GPRESSAVG: 433760 45.7367 -25.0569 -27.9407 0.519815 190.552 158.305 24.6429 85.8181 -81.8867 TIMING: 433760 CPU: 1312.5, 0.00290755/step Wall: 1312.5, 0.00290755/step, 0.053499 hours remaining, 207.734375 MB of memory in use. ENERGY: 433760 709.6882 2081.2163 1968.1870 99.0924 -206289.1655 17890.4717 112.5381 0.0000 34391.8290 -149036.1429 300.3524 -183427.9719 -148936.7805 298.8573 157.2604 187.8139 554799.4503 51.6841 51.4672 PRESSURE: 433800 155.17 -63.6712 165.859 -71.2688 129.325 -117.748 116.439 5.47394 73.3252 GPRESSURE: 433800 254.766 -2.7299 140.828 -87.114 126.965 -142.393 114.079 14.0354 79.7829 PRESSAVG: 433800 13.0514 -97.7622 82.8262 -103.615 85.7132 -5.92233 78.4105 28.0212 35.0871 GPRESSAVG: 433800 12.0477 -102.799 84.2175 -107.075 82.6933 -4.78012 92.4562 27.6575 39.2897 TIMING: 433800 CPU: 1312.62, 0.00293466/step Wall: 1312.62, 0.00293466/step, 0.0539651 hours remaining, 207.734375 MB of memory in use. ENERGY: 433800 706.8710 2034.6855 1991.5707 110.7902 -206285.1905 17963.6670 111.0444 0.0000 34217.3620 -149149.1996 298.8287 -183366.5617 -149048.0388 299.4891 119.2734 153.8378 554597.7077 44.6172 44.6769 PRESSURE: 433840 73.632 -30.2111 -20.0759 -29.6157 -29.1333 -8.53069 -92.8472 147.115 24.8798 GPRESSURE: 433840 12.1874 45.029 -23.7857 -3.49291 97.2757 -50.6787 -106.12 145.326 69.5891 PRESSAVG: 433840 7.97248 -59.7651 51.3949 -56.8362 99.3532 -77.6771 -28.617 73.0841 3.59584 GPRESSAVG: 433840 3.31094 -47.1814 52.0071 -66.3901 101.139 -79.7994 -29.0419 74.4241 7.75778 TIMING: 433840 CPU: 1312.74, 0.00293743/step Wall: 1312.74, 0.00293743/step, 0.0539835 hours remaining, 207.734375 MB of memory in use. ENERGY: 433840 738.1955 2009.4747 1989.9104 106.2032 -206095.3925 17853.4385 119.1643 0.0000 34042.9516 -149236.0543 297.3056 -183279.0059 -149140.4786 298.1652 23.1262 59.6841 555871.8449 36.9738 37.4025 PRESSURE: 433880 59.7832 149.437 -0.0941762 123.971 -120.273 -16.9162 -87.8484 139.947 -242.679 GPRESSURE: 433880 140.18 82.1316 -14.2524 185.587 -179.962 -54.9813 -19.4908 164.617 -173.334 PRESSAVG: 433880 -35.2808 59.853 -111.241 51.9395 -23.8118 -3.26707 -172.774 174.583 26.6282 GPRESSAVG: 433880 -34.5987 46.5728 -102.319 69.014 -23.792 -11.2052 -186.769 176.152 25.8541 TIMING: 433880 CPU: 1312.85, 0.00290066/step Wall: 1312.85, 0.00290067/step, 0.0532756 hours remaining, 207.734375 MB of memory in use. ENERGY: 433880 743.0199 2121.6394 1977.7949 124.5328 -206240.4587 17676.4091 118.3192 0.0000 34243.8270 -149234.9163 299.0599 -183478.7433 -149142.6219 298.6190 -101.0564 -71.0388 556095.8442 -10.8215 -10.8455 PRESSURE: 433920 -122.819 101.177 -79.5662 90.043 -73.7846 -116.377 -166.414 -29.5954 80.9545 GPRESSURE: 433920 -28.9429 120.269 -4.28892 86.7917 -33.1517 -140.525 -176.343 -107.335 50.0004 PRESSAVG: 433920 13.2833 97.4306 28.7315 61.2653 66.1083 -84.3524 -64.594 29.3687 -79.9462 GPRESSAVG: 433920 11.2091 98.7111 27.4264 62.1251 67.9668 -76.4462 -59.1041 29.3393 -80.088 TIMING: 433920 CPU: 1312.97, 0.0028939/step Wall: 1312.97, 0.0028939/step, 0.0531191 hours remaining, 207.734375 MB of memory in use. ENERGY: 433920 717.0043 2114.3132 1982.3019 110.2139 -206036.3231 17732.9641 121.0662 0.0000 34062.9942 -149195.4652 297.4806 -183258.4594 -149098.1877 298.0700 -38.5498 -4.0314 555857.7271 -0.1849 -0.3040 PRESSURE: 433960 -30.5303 20.2292 -62.3474 100.296 39.5262 0.290603 -84.9668 -15.3477 30.1255 GPRESSURE: 433960 -15.8184 63.0088 -97.6785 55.8875 34.8241 -11.9139 -81.8551 23.1491 120.515 PRESSAVG: 433960 -51.7229 39.8531 -4.47879 77.7405 -3.55779 -123.573 -55.0192 -81.6827 2.20195 GPRESSAVG: 433960 -51.1383 58.0174 -12.7736 67.502 -4.70127 -118.255 -43.7322 -76.9771 2.75434 TIMING: 433960 CPU: 1313.08, 0.00290265/step Wall: 1313.08, 0.00290265/step, 0.0532475 hours remaining, 207.734375 MB of memory in use. ENERGY: 433960 700.6955 2029.2595 1974.7712 125.1652 -205982.1437 17776.2188 108.7306 0.0000 34086.7662 -149180.5367 297.6882 -183267.3029 -149083.3849 298.4807 13.0405 46.5068 556382.7971 -17.6929 -17.6951 PRESSURE: 434000 123.502 -29.2001 -118.655 64.948 45.0045 -9.67243 -165.09 -74.8665 -111.441 GPRESSURE: 434000 100.616 -72.1991 -103.847 166.139 86.9746 -98.1598 -141.273 -71.1842 -55.2903 PRESSAVG: 434000 26.9069 87.1081 0.928365 177.187 81.4017 -48.3364 -35.8832 -99.846 -126.667 GPRESSAVG: 434000 25.1126 72.2809 13.6015 179.262 75.486 -46.8877 -51.9786 -108.642 -120.726 TIMING: 434000 CPU: 1313.2, 0.00293226/step Wall: 1313.2, 0.00293226/step, 0.0537581 hours remaining, 207.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 434000 739.0622 2082.1857 1962.4345 109.5918 -206568.7145 18049.0394 110.1636 0.0000 34296.7342 -149219.5031 299.5219 -183516.2373 -149127.6081 297.9195 19.0217 44.1000 556439.6902 -6.1196 -6.7091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 434000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 434000 WRITING COORDINATES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 434000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 434040 -93.1916 -67.4443 -47.9637 17.5661 -28.5979 -229.134 -66.1582 -268.112 27.1058 GPRESSURE: 434040 -59.6584 -98.7921 -65.1298 32.0395 16.9033 -147.981 -48.551 -229.409 58.6713 PRESSAVG: 434040 -16.8888 36.8482 -17.3254 126.485 119.411 -151.501 -59.4378 -209.546 38.6692 GPRESSAVG: 434040 -9.17509 32.6718 -19.9969 133.196 120.295 -149.671 -54.7303 -204.851 32.3542 TIMING: 434040 CPU: 1313.39, 0.00464159/step Wall: 1313.39, 0.00464159/step, 0.0850442 hours remaining, 207.859375 MB of memory in use. ENERGY: 434040 750.7146 2083.2740 1956.9046 94.1982 -206305.0137 17966.6060 114.3862 0.0000 34060.7074 -149278.2227 297.4606 -183338.9301 -149182.4001 298.7894 -31.5612 5.3054 556211.3390 47.0638 47.8247 PRESSURE: 434080 -219.769 -59.7954 -141.931 -3.65394 -19.5822 -97.3992 -100.616 -58.5173 134.805 GPRESSURE: 434080 -134.926 -100.66 -157.389 -40.0236 -37.2356 -52.8981 -69.3167 -106.117 166.13 PRESSAVG: 434080 -7.12867 -28.2569 -40.6845 45.875 14.112 -159.35 -27.1265 -162.577 67.0079 GPRESSAVG: 434080 -9.75436 -24.0837 -41.2287 37.1645 18.1096 -157.874 -30.288 -155.791 65.3698 TIMING: 434080 CPU: 1313.5, 0.00287361/step Wall: 1313.5, 0.00287361/step, 0.052619 hours remaining, 207.859375 MB of memory in use. ENERGY: 434080 748.1817 2088.2043 1959.0380 105.0177 -206399.6176 17894.4521 107.9651 0.0000 34384.9656 -149111.7929 300.2925 -183496.7586 -149013.9196 298.1640 -34.8485 -2.0107 555820.5358 24.6637 24.5750 PRESSURE: 434120 -132.767 147.012 -258.045 176.367 -72.8513 -123.026 -132.97 58.2232 112.191 GPRESSURE: 434120 -98.6005 134.339 -215.588 105.99 -24.225 -124.509 -149.722 72.9903 135.181 PRESSAVG: 434120 -77.0224 -51.0111 -170.018 -8.29274 167.167 -221.416 -71.6201 -103.003 -13.8947 GPRESSAVG: 434120 -76.7078 -50.0726 -174.099 -3.7013 163.817 -227.042 -67.6874 -110.7 -10.0408 TIMING: 434120 CPU: 1313.62, 0.00288775/step Wall: 1313.62, 0.00288775/step, 0.0528458 hours remaining, 207.859375 MB of memory in use. ENERGY: 434120 714.2260 2053.0781 1978.5678 109.4136 -206048.7458 17759.8442 114.0787 0.0000 34138.7251 -149180.8123 298.1420 -183319.5374 -149083.3833 298.8473 -31.1426 4.1185 556412.8367 25.4167 25.6895 PRESSURE: 434160 -329.472 25.609 -175.75 23.8689 7.16165 -112.602 -50.3215 127.752 52.3343 GPRESSURE: 434160 -259.835 7.13147 -164.599 19.7203 50.3024 -160.105 -39.7887 64.7629 45.5982 PRESSAVG: 434160 6.90325 18.6144 -223.403 30.726 -20.4065 -85.7449 -87.914 122.705 88.0109 GPRESSAVG: 434160 4.54642 20.8118 -228.242 33.5901 -16.1885 -84.1 -79.2156 118.95 85.4128 TIMING: 434160 CPU: 1313.73, 0.00290421/step Wall: 1313.73, 0.00290421/step, 0.0531148 hours remaining, 207.859375 MB of memory in use. ENERGY: 434160 750.1415 2086.2807 1944.8512 123.4499 -206161.0443 17879.4206 124.1509 0.0000 34219.2353 -149033.5143 298.8451 -183252.7495 -148942.1604 299.5594 -89.9921 -54.6447 556680.8004 24.8359 24.5902 PRESSURE: 434200 -167.439 41.8727 -21.719 -2.13361 -4.10264 -22.0303 -2.58761 124.238 -398.385 GPRESSURE: 434200 -167.891 78.8058 -8.31026 -11.7909 17.5547 -117.005 38.7127 222.576 -329.122 PRESSAVG: 434200 -55.1688 -4.94677 28.8816 -38.7022 108.046 -154.004 96.6156 46.1718 12.4544 GPRESSAVG: 434200 -52.466 -8.763 33.1423 -45.5425 106.227 -153.498 80.0594 56.9152 10.9428 TIMING: 434200 CPU: 1313.85, 0.0029201/step Wall: 1313.85, 0.0029201/step, 0.053373 hours remaining, 207.859375 MB of memory in use. ENERGY: 434200 724.7909 2061.6328 1952.7618 106.3213 -205403.1995 17305.3632 119.4826 0.0000 34080.7424 -149052.1045 297.6356 -183132.8469 -148962.4803 298.2433 -189.9758 -159.8194 557070.7710 21.7774 21.5680 PRESSURE: 434240 -391.447 -85.9487 109.214 -86.9429 -226.684 100.744 157.094 121.683 -240.613 GPRESSURE: 434240 -388.71 -73.6903 135.475 -46.4538 -193.299 2.79644 169.983 199.049 -171.831 PRESSAVG: 434240 -44.9721 -59.7796 47.6446 -94.2332 51.745 94.2273 76.0844 175.489 2.50111 GPRESSAVG: 434240 -44.7471 -60.2035 37.8538 -90.6433 52.3163 87.7529 81.1177 168.241 1.14182 TIMING: 434240 CPU: 1313.97, 0.00291108/step Wall: 1313.97, 0.00291108/step, 0.0531757 hours remaining, 207.859375 MB of memory in use. ENERGY: 434240 687.5967 2099.5470 1964.5766 125.3779 -205798.7277 17432.1302 109.8109 0.0000 34380.2618 -148999.4267 300.2514 -183379.6884 -148906.6720 299.7847 -286.2480 -251.2801 557296.4566 3.0914 2.9037 PRESSURE: 434280 -178.042 79.4256 20.5573 143.403 -6.39475 67.5001 97.8109 -26.8794 -124.008 GPRESSURE: 434280 -114.319 -0.711492 -2.84049 196.726 -22.1568 19.6466 170.778 26.263 -62.3329 PRESSAVG: 434280 46.7858 4.63736 18.3498 45.9819 134.141 79.808 91.3305 30.6944 -152.739 GPRESSAVG: 434280 44.5706 4.19691 26.3435 52.5418 137.911 90.3717 97.8272 20.9354 -153.906 TIMING: 434280 CPU: 1314.08, 0.00291805/step Wall: 1314.08, 0.00291805/step, 0.0532706 hours remaining, 207.859375 MB of memory in use. ENERGY: 434280 747.8094 2009.6534 1966.5641 119.9000 -206060.8896 17720.5863 111.7491 0.0000 34382.3702 -149002.2571 300.2698 -183384.6273 -148900.8460 299.1219 -102.8150 -66.2696 556321.6552 9.3960 9.5253 PRESSURE: 434320 81.4892 35.9319 96.0639 152.11 -346.371 74.2883 108.611 -46.612 -496.436 GPRESSURE: 434320 133.396 -23.1078 62.1997 259.962 -312.525 36.8961 175.628 -28.2415 -475.541 PRESSAVG: 434320 42.3787 95.8449 38.8077 178.683 60.83 28.0031 97.6222 -96.7869 40.0421 GPRESSAVG: 434320 40.2274 94.8548 36.2364 178.22 53.628 23.0121 94.6114 -88.4406 49.1249 TIMING: 434320 CPU: 1314.2, 0.00288163/step Wall: 1314.2, 0.00288163/step, 0.0525738 hours remaining, 208.003906 MB of memory in use. ENERGY: 434320 705.0716 2050.9088 1977.0009 99.5588 -205737.7123 17390.6639 117.3306 0.0000 34463.8082 -148933.3695 300.9810 -183397.1777 -148829.1869 299.9282 -253.7726 -218.2231 556732.1594 47.7503 47.6601 PRESSURE: 434360 2.93268 -45.8294 -16.4995 109.051 -325.735 77.8328 -87.6785 -49.342 -180.849 GPRESSURE: 434360 66.5088 -34.7371 -57.9269 140.818 -321.307 137.542 -56.8229 -48.0989 -133.167 PRESSAVG: 434360 145.822 -16.4261 89.7809 133.17 -205.95 163.326 48.3744 38.5841 -157.178 GPRESSAVG: 434360 144.139 -11.2893 98.3389 122.272 -202.951 157.257 31.2639 46.3338 -159.175 TIMING: 434360 CPU: 1314.31, 0.00288273/step Wall: 1314.31, 0.00288273/step, 0.0525618 hours remaining, 208.003906 MB of memory in use. ENERGY: 434360 719.4236 2009.8861 1983.8941 115.8512 -206033.8982 17724.3305 111.0843 0.0000 34396.2691 -148973.1592 300.3912 -183369.4283 -148873.9189 298.8514 -167.8836 -129.3218 556395.8506 -72.4356 -72.6620 PRESSURE: 434400 -184.375 -278.683 -121.507 -88.2586 -171.226 10.4777 -130.008 -71.8679 320.911 GPRESSURE: 434400 -143.491 -204.812 -139.199 -79.8764 -117.041 -85.2617 -94.3766 -40.6048 334.269 PRESSAVG: 434400 -160.218 -106.29 -7.90427 75.4372 -68.3673 -5.20987 -52.9093 -109.184 160.828 GPRESSAVG: 434400 -161.07 -109.131 -11.2348 80.0974 -74.5819 -10.2653 -36.0983 -107.6 165.05 TIMING: 434400 CPU: 1314.43, 0.00291097/step Wall: 1314.43, 0.00291097/step, 0.0530443 hours remaining, 208.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 434400 715.9473 1954.4020 1985.9692 111.7632 -205887.8589 17771.3916 113.8133 0.0000 34229.5828 -149004.9895 298.9355 -183234.5723 -148909.6675 299.4460 -11.5632 24.5791 556940.2968 -22.5857 -23.5338 PRESSURE: 434440 95.958 11.8035 259.204 137.182 51.8652 -38.1103 274.063 -103.717 91.9115 GPRESSURE: 434440 122.72 -41.3713 286.252 126.283 116.791 -89.8061 209.407 -80.3746 98.7112 PRESSAVG: 434440 -66.1359 -117.61 56.8934 32.2358 -11.1789 -41.2763 53.8858 -95.2196 115.762 GPRESSAVG: 434440 -62.9122 -123.734 60.0714 35.43 -3.11003 -37.3135 48.0158 -101.078 104.48 TIMING: 434440 CPU: 1314.55, 0.00286894/step Wall: 1314.55, 0.00286894/step, 0.0522466 hours remaining, 208.003906 MB of memory in use. ENERGY: 434440 681.7400 2054.1516 1971.2558 119.1979 -206394.8159 17917.7731 107.7349 0.0000 34524.8682 -149018.0943 301.5143 -183542.9625 -148917.3554 298.5431 79.9116 112.7408 556267.9953 12.8156 12.8194 PRESSURE: 434480 -150.411 -89.9403 151.918 -77.2018 -336.13 -161.839 152.08 -235.138 -134.028 GPRESSURE: 434480 -97.683 -109.592 58.3783 -83.6724 -257.608 -138.714 179.021 -205.06 -167.423 PRESSAVG: 434480 95.4946 -48.1866 119.259 24.6561 20.0217 -6.8605 132.255 -80.6085 52.1565 GPRESSAVG: 434480 93.6507 -48.8411 105.785 18.1106 16.0328 2.22808 140.49 -79.2181 56.5457 TIMING: 434480 CPU: 1314.66, 0.00290998/step Wall: 1314.66, 0.00290999/step, 0.0529617 hours remaining, 208.003906 MB of memory in use. ENERGY: 434480 740.4640 2033.8627 1980.3051 122.7471 -205764.7468 17596.5049 121.0030 0.0000 34034.1846 -149135.6755 297.2290 -183169.8600 -149040.2578 299.4763 -206.8565 -174.2380 557443.9679 55.8909 55.4098 PRESSURE: 434520 118.912 192.97 52.1434 158.235 -288.186 -73.1199 33.2156 -131.526 113.531 GPRESSURE: 434520 138.159 226.792 96.7222 100.288 -291.035 -40.6982 -17.4184 -140.762 189.697 PRESSAVG: 434520 47.6358 45.282 97.0496 25.7189 -30.0717 -27.3861 81.5449 -85.2214 -111.128 GPRESSAVG: 434520 52.5216 47.4979 101.639 23.1303 -29.8623 -31.3063 79.2931 -92.2511 -114.802 TIMING: 434520 CPU: 1314.78, 0.00290598/step Wall: 1314.78, 0.00290597/step, 0.0528565 hours remaining, 208.003906 MB of memory in use. ENERGY: 434520 701.1777 1990.2686 1970.0054 116.2332 -205758.8041 17672.9594 112.6668 0.0000 34049.2915 -149146.2016 297.3609 -183195.4931 -149047.9265 298.2294 -18.5811 12.2736 556843.5266 -31.1878 -30.7143 PRESSURE: 434560 193.551 1.13 -63.7227 -48.6445 204.037 -69.5665 -65.2069 -28.86 76.766 GPRESSURE: 434560 252.017 -9.4831 -43.242 -21.8843 228.487 -99.709 -37.6032 34.1903 97.8236 PRESSAVG: 434560 46.4121 4.79239 35.8453 -46.4943 3.2905 -7.77786 18.3846 -37.1513 72.1582 GPRESSAVG: 434560 43.4076 12.4342 39.4035 -45.6825 5.50261 -5.43355 11.1931 -44.1846 72.9511 TIMING: 434560 CPU: 1314.9, 0.00293865/step Wall: 1314.9, 0.00293865/step, 0.0534182 hours remaining, 208.003906 MB of memory in use. ENERGY: 434560 717.8132 2058.6234 1972.6694 90.5611 -205868.4993 17918.1214 111.6984 0.0000 33953.4580 -149045.5543 296.5240 -182999.0123 -148957.1164 297.6953 158.1179 192.7759 556670.8732 40.6203 40.6204 PRESSURE: 434600 -61.2899 171.785 72.2066 128.642 -49.224 -151.771 132.695 -57.4204 -272.945 GPRESSURE: 434600 -48.1618 193.989 197.729 170.292 -19.1155 -112.352 87.605 -108.442 -221.058 PRESSAVG: 434600 65.2437 139.317 -25.4755 100.603 8.83112 -107.676 17.2508 -19.9959 8.92384 GPRESSAVG: 434600 62.6275 134.611 -21.9058 105.746 10.4203 -114.685 26.7283 -9.245 9.7542 TIMING: 434600 CPU: 1315.01, 0.00292632/step Wall: 1315.01, 0.00292632/step, 0.0531614 hours remaining, 208.003906 MB of memory in use. ENERGY: 434600 714.8983 2042.6648 1981.3531 121.7209 -205718.5883 17586.3878 118.0443 0.0000 34086.4464 -149067.0728 297.6854 -183153.5192 -148971.2327 298.5838 -127.8195 -96.1116 557454.0968 27.6662 27.6007 PRESSURE: 434640 -183.984 16.7441 -241.618 -51.6693 23.1915 -11.8207 -131.628 90.3953 -85.9326 GPRESSURE: 434640 -108.716 79.5503 -193.817 -24.6216 13.3877 -55.5167 -178.385 134.201 -56.4632 PRESSAVG: 434640 -33.6973 116.799 -82.7805 69.9481 18.7487 -53.0633 -6.86516 50.4891 37.8293 GPRESSAVG: 434640 -34.0354 114.248 -78.9812 73.7508 21.6397 -56.0037 -11.3229 56.2339 35.3624 TIMING: 434640 CPU: 1315.13, 0.00291372/step Wall: 1315.13, 0.00291372/step, 0.0529002 hours remaining, 208.003906 MB of memory in use. ENERGY: 434640 706.4296 2041.8260 1974.8528 108.2361 -205930.1262 17707.1874 108.5786 0.0000 34222.9687 -149060.0470 298.8777 -183283.0157 -148963.0755 298.5664 -82.2417 -50.5973 558187.6018 7.6269 7.6556 PRESSURE: 434680 103.231 -18.4514 -159.636 -122.334 41.7057 75.5438 13.3033 174.735 -300.652 GPRESSURE: 434680 96.0061 -87.8621 -124.102 -62.1484 60.6517 15.6761 44.2169 166.635 -218.368 PRESSAVG: 434680 46.2814 98.8982 -198.205 12.7286 -55.3907 -45.9121 -56.5665 41.8461 -21.7006 GPRESSAVG: 434680 47.0125 92.961 -204.129 20.7152 -59.0462 -42.2055 -56.5215 36.1324 -19.0264 TIMING: 434680 CPU: 1315.25, 0.00289804/step Wall: 1315.25, 0.00289804/step, 0.0525834 hours remaining, 208.003906 MB of memory in use. ENERGY: 434680 708.7435 2075.0324 1993.8506 105.6171 -205954.2342 17732.6695 113.1786 0.0000 34234.7878 -148990.3548 298.9809 -183225.1426 -148895.3711 298.8390 -51.9050 -20.5700 557370.5636 -10.2700 -10.3534 PRESSURE: 434720 -68.5205 142.577 -236.667 11.5909 96.1763 131.845 -49.1324 140.111 -292.808 GPRESSURE: 434720 -100.974 222.986 -173.35 -68.361 141.159 173.369 -51.9326 167.046 -205.971 PRESSAVG: 434720 -53.9118 23.1755 -209.493 -102.949 113.164 1.65921 -22.1833 54.1381 0.868001 GPRESSAVG: 434720 -51.45 32.3399 -210.449 -121.45 109.674 1.13487 -26.0846 61.9271 1.6535 TIMING: 434720 CPU: 1315.36, 0.00293523/step Wall: 1315.36, 0.00293523/step, 0.0532256 hours remaining, 208.003906 MB of memory in use. ENERGY: 434720 716.3993 2049.6284 2012.7836 122.9629 -205806.9854 17474.0892 120.6604 0.0000 34301.5274 -149008.9342 299.5638 -183310.4616 -148909.2034 298.7499 -88.3840 -55.2622 557735.8083 20.0401 19.9591 PRESSURE: 434760 -31.8979 32.3046 -224.443 -58.254 84.5468 34.2851 -20.7095 33.0014 192.358 GPRESSURE: 434760 29.034 -9.61937 -240.596 -31.0114 78.0596 46.9646 -21.1243 -72.0911 240.866 PRESSAVG: 434760 -51.3411 86.7023 -243.216 -34.9818 -28.9365 87.8668 -54.0759 96.2773 120.421 GPRESSAVG: 434760 -45.3662 82.5234 -248.418 -32.5047 -32.7626 84.7838 -45.252 85.2926 119.539 TIMING: 434760 CPU: 1315.48, 0.00290794/step Wall: 1315.48, 0.00290793/step, 0.0526982 hours remaining, 208.003906 MB of memory in use. ENERGY: 434760 698.2435 2099.0991 2000.6651 116.3416 -206034.5684 17759.5413 109.1070 0.0000 34248.9944 -149002.5764 299.1050 -183251.5708 -148904.7269 297.8607 81.6690 115.9867 557157.1824 13.3811 13.8035 PRESSURE: 434800 -59.9112 -81.8539 -203.589 -119.152 45.3425 42.6376 -27.1021 -13.8138 190.927 GPRESSURE: 434800 51.1665 -38.9886 -211.948 -152.427 2.81892 29.8071 -76.6288 -26.1643 234.206 PRESSAVG: 434800 -48.4311 -15.331 -315.284 -80.646 53.5763 66.7152 -103.455 28.5587 82.4847 GPRESSAVG: 434800 -53.8204 -14.2481 -299.581 -81.5559 58.6641 74.0579 -110.865 34.9411 83.0045 TIMING: 434800 CPU: 1315.6, 0.00293221/step Wall: 1315.6, 0.00293221/step, 0.0531056 hours remaining, 208.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 434800 730.8889 2072.5184 1973.4904 116.8142 -205872.0838 17840.7716 110.5856 0.0000 34028.4035 -148998.6113 297.1785 -183027.0147 -148907.8047 298.8328 58.7862 96.0638 557046.0481 29.2100 29.2827 PRESSURE: 434840 -89.6749 34.8537 -84.6328 98.4208 122.985 191.238 -7.22847 141.384 321.448 GPRESSURE: 434840 -78.8891 99.3571 -72.9645 37.2186 156.4 131.576 -49.535 148.589 391.641 PRESSAVG: 434840 -61.7107 -9.30042 -211.959 12.0078 -55.7823 166.458 -73.6423 115.963 100.028 GPRESSAVG: 434840 -64.8316 -12.2703 -235.161 21.9201 -53.1967 163.118 -70.1415 115.254 100.532 TIMING: 434840 CPU: 1315.71, 0.00292417/step Wall: 1315.71, 0.00292417/step, 0.0529275 hours remaining, 208.003906 MB of memory in use. ENERGY: 434840 744.7696 2012.8684 1988.4483 117.1355 -206181.2754 18007.4948 118.3158 0.0000 34259.0505 -148933.1925 299.1928 -183192.2430 -148837.0435 299.2587 118.2527 156.3841 556552.8512 -5.8217 -5.8321 PRESSURE: 434880 21.6973 -141.734 -24.7916 -82.4561 153.176 -106.361 -25.4903 -109.059 312.647 GPRESSURE: 434880 91.0823 -115.968 39.5859 -36.862 206.099 -113.118 -87.9371 20.2086 295.342 PRESSAVG: 434880 -118.76 -165.513 -89.5961 -104.455 71.5235 23.0446 -54.769 -16.6534 117.564 GPRESSAVG: 434880 -113.166 -162.123 -86.2684 -97.4234 67.5629 25.4519 -51.9355 -9.25217 116.479 TIMING: 434880 CPU: 1315.83, 0.00291523/step Wall: 1315.83, 0.00291523/step, 0.0527333 hours remaining, 208.003906 MB of memory in use. ENERGY: 434880 735.1541 2093.3308 1985.3128 117.2085 -206424.6974 18075.0428 111.0838 0.0000 34417.8002 -148889.7644 300.5792 -183307.5646 -148802.1812 299.6617 162.5070 197.5078 557095.5973 23.4424 23.6253 PRESSURE: 434920 -178.513 -174.627 34.6976 -151.081 -106.7 -375.787 0.679866 -290.511 -529.961 GPRESSURE: 434920 -158.221 -145.038 60.4861 -159.128 -48.6462 -331.214 51.7999 -268.809 -503.758 PRESSAVG: 434920 -55.4045 -82.9454 -14.6368 -36.0738 171.005 -168.101 -36.2838 -120.07 -199.048 GPRESSAVG: 434920 -59.345 -81.6777 -6.91078 -42.6334 177.929 -165.442 -44.0344 -135.384 -201.165 TIMING: 434920 CPU: 1315.95, 0.00289675/step Wall: 1315.95, 0.00289675/step, 0.0523669 hours remaining, 208.003906 MB of memory in use. ENERGY: 434920 733.4449 2018.3878 1988.3243 133.5799 -205600.6540 17398.6964 115.4123 0.0000 34263.6512 -148949.1572 299.2330 -183212.8084 -148852.4064 299.8843 -271.7246 -236.8751 558987.3813 -27.8161 -27.5271 PRESSURE: 434960 2.65817 154.838 -93.2479 84.0882 72.1256 -194.753 -86.418 -91.3182 -171.09 GPRESSURE: 434960 9.08018 142.621 -161.125 15.6835 65.4957 -127.639 -52.2258 -47.081 -57.5605 PRESSAVG: 434960 128.5 126.763 58.6709 99.0685 -0.495566 -166.331 54.2093 -66.3185 -115.081 GPRESSAVG: 434960 130.321 129.224 56.0856 92.5186 -5.90898 -168.125 54.6337 -57.6002 -111.447 TIMING: 434960 CPU: 1316.06, 0.00287488/step Wall: 1316.06, 0.00287489/step, 0.0519396 hours remaining, 208.003906 MB of memory in use. ENERGY: 434960 721.2466 2089.9054 1978.9140 107.0070 -205861.0135 17818.6709 112.7883 0.0000 34092.0336 -148940.4477 297.7342 -183032.4812 -148840.4537 298.8902 -32.1019 5.6718 558026.7439 4.3078 4.3217 PRESSURE: 435000 113.801 215.561 -37.0411 128.154 129.246 -161.376 -170.649 26.1033 -207.786 GPRESSURE: 435000 166.764 191.549 -59.5598 160.23 168.384 -226.762 -141.181 18.4615 -181.679 PRESSAVG: 435000 41.2434 146.232 -14.6959 54.8489 164.269 -112.956 -70.3317 33.6492 -178.115 GPRESSAVG: 435000 33.5732 145.588 -11.8357 57.7404 170.263 -107.421 -68.0784 24.1112 -175.938 TIMING: 435000 CPU: 1316.18, 0.00293381/step Wall: 1316.18, 0.0029338/step, 0.0529715 hours remaining, 208.003906 MB of memory in use. ENERGY: 435000 731.6565 2080.3011 1960.2440 110.1521 -206343.0348 17941.3417 119.3752 0.0000 34418.3636 -148981.6007 300.5841 -183399.9643 -148891.4571 298.9462 11.7536 51.1565 557516.2150 9.1323 9.2995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 435000 WRITING COORDINATES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 435040 -134.823 -4.69405 -77.523 -16.169 -238.119 -277.036 -204.971 -122.757 -226.306 GPRESSURE: 435040 -147.345 93.6849 -89.5701 -73.9213 -222.795 -327.576 -93.7839 -167.709 -110.318 PRESSAVG: 435040 -116.772 231.928 11.7074 181.116 94.1191 -194.923 -142.01 -27.7814 -91.6529 GPRESSAVG: 435040 -111.726 233.761 6.30937 173.222 92.1785 -208.588 -146.934 -21.973 -94.8184 TIMING: 435040 CPU: 1316.38, 0.00510143/step Wall: 1316.38, 0.00510143/step, 0.0920525 hours remaining, 208.003906 MB of memory in use. ENERGY: 435040 744.1179 2034.5065 1954.2285 114.6330 -205897.2816 17680.5654 109.4941 0.0000 34233.6174 -149026.1188 298.9707 -183259.7362 -148931.7127 298.5625 -199.7494 -160.1527 557088.5226 -38.1018 -38.1219 PRESSURE: 435080 -103.094 2.90949 241.508 66.2763 95.032 -151.621 97.7066 -93.665 -203.241 GPRESSURE: 435080 -17.8986 130.366 181.988 1.46109 112.649 -161.829 108.339 -106.08 -207.523 PRESSAVG: 435080 81.1158 -9.56974 114.391 28.5565 127.4 -181.676 -20.4782 -72.2227 -51.9262 GPRESSAVG: 435080 83.7427 -11.7436 108.252 26.0395 125.332 -176.324 -12.8087 -73.9868 -53.2766 TIMING: 435080 CPU: 1316.5, 0.00289005/step Wall: 1316.5, 0.00289005/step, 0.0521172 hours remaining, 208.003906 MB of memory in use. ENERGY: 435080 702.4420 2048.6924 1993.4249 120.2241 -206111.3425 17775.8986 113.7191 0.0000 34461.4036 -148895.5377 300.9600 -183356.9414 -148802.2030 300.1962 -70.4344 -37.5909 557507.0223 52.1966 51.9328 PRESSURE: 435120 -186.507 -160.19 140.138 -64.5611 -347.024 -74.7397 39.5594 -99.6389 -150.2 GPRESSURE: 435120 -137.848 -174.825 241.682 -31.1788 -285.3 -23.6306 69.718 -191.985 -170.507 PRESSAVG: 435120 -25.2868 -162.463 135.23 -74.7324 -20.9609 -104.084 0.673249 -107.777 96.139 GPRESSAVG: 435120 -26.9754 -157.716 141.475 -71.8713 -16.6753 -105.849 8.12398 -108.81 93.6303 TIMING: 435120 CPU: 1316.61, 0.00291025/step Wall: 1316.61, 0.00291025/step, 0.0524491 hours remaining, 208.003906 MB of memory in use. ENERGY: 435120 739.3512 2055.1798 1963.3178 109.5749 -205887.1280 17610.2574 115.0090 0.0000 34241.5072 -149052.9308 299.0396 -183294.4380 -148957.3053 299.9485 -227.9103 -197.8851 557777.4761 16.6304 16.6599 PRESSURE: 435160 -135.145 -38.6385 57.4849 14.4354 -127.603 -21.5793 12.1129 14.3519 115.416 GPRESSURE: 435160 -52.6521 -0.718735 128.49 7.89988 -70.115 -60.2272 -38.493 10.344 72.709 PRESSAVG: 435160 -64.1158 -94.1458 236.538 -19.0131 2.12988 -11.1933 173.428 -6.41603 10.912 GPRESSAVG: 435160 -63.8993 -94.5812 236.236 -15.8043 -0.375132 -0.00116073 174.818 -6.40588 11.8089 TIMING: 435160 CPU: 1316.73, 0.00288731/step Wall: 1316.73, 0.00288731/step, 0.0520036 hours remaining, 208.003906 MB of memory in use. ENERGY: 435160 716.4584 2034.9747 1971.9552 114.6903 -205811.8641 17775.4926 110.6500 0.0000 34040.6462 -149046.9967 297.2854 -183087.6429 -148952.3239 298.1885 -49.1106 -16.6860 557626.5409 -17.0246 -17.4885 PRESSURE: 435200 -112.14 31.3969 84.4585 40.4706 -275.387 -194.077 33.668 -107.379 -212.396 GPRESSURE: 435200 -76.4673 4.85652 40.245 -6.07385 -276.6 -147.586 52.2021 -68.46 -155.279 PRESSAVG: 435200 157.209 -72.469 -11.2727 -45.3279 -25.3282 -99.8943 -56.2401 -38.9044 67.0696 GPRESSAVG: 435200 161.213 -72.1209 -4.595 -42.0906 -25.5423 -105.551 -67.5475 -37.4719 62.8828 TIMING: 435200 CPU: 1316.84, 0.00286721/step Wall: 1316.84, 0.0028672/step, 0.0516097 hours remaining, 208.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 435200 712.1463 2033.7885 1982.1669 117.2054 -205652.5362 17558.0606 108.7808 0.0000 34089.1884 -149051.1995 297.7094 -183140.3878 -148953.7841 298.3808 -199.9743 -169.4488 558410.7129 66.3167 66.1845 PRESSURE: 435240 -152.716 46.2974 89.6698 9.12948 -49.0416 131.569 26.7041 163.39 -237.198 GPRESSURE: 435240 -110.921 27.3224 68.4602 2.4606 -19.5033 130.655 -16.5633 98.3383 -211.78 PRESSAVG: 435240 -58.8935 17.3308 109.028 -7.1078 -117.52 -23.0401 49.4401 44.187 -38.1616 GPRESSAVG: 435240 -56.1071 9.34587 112.223 -10.0136 -118.622 -20.239 42.956 45.9116 -38.5202 TIMING: 435240 CPU: 1316.96, 0.00292022/step Wall: 1316.96, 0.00292023/step, 0.0525316 hours remaining, 208.003906 MB of memory in use. ENERGY: 435240 749.8190 1998.3290 2012.6421 113.6713 -206043.0813 17932.3194 117.1807 0.0000 34079.5049 -149039.6150 297.6248 -183119.1199 -148945.9858 298.5257 -146.3185 -114.0682 558505.9788 -71.5251 -71.0832 PRESSURE: 435280 -25.362 129.996 142.516 108.012 184.805 -203.174 30.8773 -186.546 398.094 GPRESSURE: 435280 36.7889 103.025 204.416 167.152 209.866 -171.932 -32.3513 -234.347 399.547 PRESSAVG: 435280 22.5199 75.4525 72.4689 52.1874 133.096 -19.9462 -21.7894 7.44272 -77.304 GPRESSAVG: 435280 20.3099 65.8793 66.681 58.5954 128.651 -23.4444 -24.3245 12.597 -72.6181 TIMING: 435280 CPU: 1317.08, 0.00288617/step Wall: 1317.08, 0.00288617/step, 0.0518869 hours remaining, 208.003906 MB of memory in use. ENERGY: 435280 722.9776 2017.4069 1977.4066 126.5473 -206690.3347 18179.7414 114.9385 0.0000 34492.9012 -149058.4152 301.2351 -183551.3165 -148970.3094 299.5738 185.8455 215.4007 558054.9245 26.1038 25.4475 PRESSURE: 435320 -250.912 -74.6687 42.5628 -96.0097 3.57909 148.222 -5.5637 68.8764 175.042 GPRESSURE: 435320 -175.162 -94.2187 5.56548 -40.8642 -10.4508 30.0217 63.5069 113.964 224.786 PRESSAVG: 435320 -83.7483 12.6835 65.5581 -6.51335 34.4032 17.2907 3.35596 -10.4441 169.606 GPRESSAVG: 435320 -89.7224 15.4666 60.0348 -0.378139 37.463 6.26513 16.2286 -8.86673 172.075 TIMING: 435320 CPU: 1317.19, 0.00289291/step Wall: 1317.19, 0.00289291/step, 0.0519759 hours remaining, 208.003906 MB of memory in use. ENERGY: 435320 732.9497 2013.5619 1994.9694 123.7072 -206277.2502 17991.2891 101.2781 0.0000 34254.2919 -149065.2028 299.1513 -183319.4947 -148971.1853 299.4606 -24.0969 13.0578 558574.9959 40.0870 39.9386 PRESSURE: 435360 111.109 12.8902 -53.8634 41.5577 12.5409 -19.7525 -133.787 -99.3548 220.453 GPRESSURE: 435360 88.9522 41.2701 -7.00093 17.955 112.28 -55.2909 -162.08 -57.8335 251.49 PRESSAVG: 435360 -89.7886 59.595 -87.4813 57.3892 -58.6046 74.6977 -153.537 -16.5764 145.291 GPRESSAVG: 435360 -88.1592 71.7069 -88.2098 49.5565 -59.8453 84.8862 -150.295 -24.4559 145.076 TIMING: 435360 CPU: 1317.31, 0.0029092/step Wall: 1317.31, 0.00290919/step, 0.0522362 hours remaining, 208.003906 MB of memory in use. ENERGY: 435360 698.8909 2040.2076 1969.9514 105.2608 -206413.7717 18107.1543 116.6685 0.0000 34372.9125 -149002.7258 300.1872 -183375.6383 -148908.8158 298.6699 114.7011 150.9076 558156.0090 -1.0340 -0.9762 PRESSURE: 435400 -75.4957 -80.791 -33.3674 -53.492 -27.8122 64.8757 -55.4295 -51.9124 -259.006 GPRESSURE: 435400 -37.8952 -62.5412 -30.6177 -3.08328 -34.4422 50.2501 -90.365 -77.2318 -186.377 PRESSAVG: 435400 -76.8064 -109.387 40.1809 -66.9892 186.089 -62.8572 -17.4053 -162.084 -92.3073 GPRESSAVG: 435400 -78.0444 -106.559 37.2594 -65.056 191.101 -54.0888 -25.2435 -157.061 -96.465 TIMING: 435400 CPU: 1317.42, 0.00289456/step Wall: 1317.42, 0.00289457/step, 0.0519414 hours remaining, 208.003906 MB of memory in use. ENERGY: 435400 696.7940 2022.9741 1973.9529 121.3031 -205876.7260 17662.0424 122.9716 0.0000 34198.8596 -149077.8283 298.6671 -183276.6879 -148979.0514 298.7882 -120.7714 -86.2382 558750.8617 5.6583 5.5305 PRESSURE: 435440 -285.973 -15.3266 -64.5115 33.3864 289.248 64.1919 -6.36789 -20.9969 1.65578 GPRESSURE: 435440 -210.767 8.37714 -17.138 -29.132 293.834 52.8514 -13.7336 -12.7968 16.4825 PRESSAVG: 435440 -64.5682 -50.5141 -44.8602 -25.0848 162.298 127.135 -38.8955 7.56529 24.7436 GPRESSAVG: 435440 -63.0943 -43.677 -34.005 -25.5392 157.769 115.996 -46.5537 0.0783708 27.9566 TIMING: 435440 CPU: 1317.54, 0.00288366/step Wall: 1317.54, 0.00288366/step, 0.0517136 hours remaining, 208.003906 MB of memory in use. ENERGY: 435440 722.2529 2058.0598 1973.7432 104.3762 -206192.1007 17962.5294 125.3772 0.0000 34219.3184 -149026.4436 298.8458 -183245.7620 -148935.9978 298.7708 1.6435 33.1833 558826.3086 40.8245 40.8770 PRESSURE: 435480 106.311 48.7128 -50.5047 122.77 -31.6493 -22.0537 108.604 -19.2496 -250.739 GPRESSURE: 435480 132.466 106.647 -25.4459 33.239 70.3335 -22.2473 77.6386 26.9738 -269.29 PRESSAVG: 435480 71.7348 25.6131 -70.6835 89.9084 96.0939 29.0601 47.3682 -2.83803 -116.178 GPRESSAVG: 435480 66.3515 16.5389 -77.9659 90.8152 98.926 24.5815 59.5681 3.67384 -114.767 TIMING: 435480 CPU: 1317.66, 0.00291654/step Wall: 1317.66, 0.00291654/step, 0.0522709 hours remaining, 208.003906 MB of memory in use. ENERGY: 435480 735.2322 2023.2358 1990.7237 108.2767 -205929.1114 17743.1009 129.4216 0.0000 34178.3869 -149020.7336 298.4884 -183199.1204 -148924.8783 298.7174 -58.6924 -22.1637 559073.8511 17.2169 16.8369 PRESSURE: 435520 -56.6729 19.4889 -161.616 59.1436 -125.461 -173.828 -77.8826 -133.493 -33.1522 GPRESSURE: 435520 -3.3215 1.42088 -153.568 -47.3034 -82.4405 -181.727 -51.3344 -166.298 -32.1065 PRESSAVG: 435520 55.5237 -51.7592 -195.662 8.98587 33.0713 -41.7668 -68.5634 -5.07813 -125.016 GPRESSAVG: 435520 61.9678 -55.3008 -186.547 1.52546 30.5435 -37.7608 -74.7293 -4.03715 -128.143 TIMING: 435520 CPU: 1317.77, 0.002927/step Wall: 1317.77, 0.002927/step, 0.0524258 hours remaining, 208.003906 MB of memory in use. ENERGY: 435520 688.1919 2048.4588 1983.2398 117.0569 -205880.2286 17677.3849 119.4255 0.0000 34275.9379 -148970.5329 299.3403 -183246.4707 -148872.3794 299.3326 -71.7622 -39.2895 559022.5627 -12.1403 -11.8773 PRESSURE: 435560 -87.9113 59.6804 -25.0929 67.7956 51.2777 186.63 16.6758 186.017 66.4056 GPRESSURE: 435560 -44.6611 27.3802 60.684 51.8486 83.2655 182.238 81.6233 169.23 96.0195 PRESSAVG: 435560 -92.5432 81.6308 -78.2137 110.275 -59.6219 -24.3039 -11.921 -8.37917 127.672 GPRESSAVG: 435560 -87.2616 79.5604 -81.048 117.502 -63.7055 -20.1088 -2.48135 -12.0486 125.937 TIMING: 435560 CPU: 1317.89, 0.00292/step Wall: 1317.89, 0.00292/step, 0.052268 hours remaining, 208.003906 MB of memory in use. ENERGY: 435560 737.4725 2028.0844 1974.6904 136.2102 -206391.3076 17972.8037 110.9590 0.0000 34501.1776 -148929.9100 301.3074 -183431.0875 -148835.3693 299.6242 9.9240 44.8746 558732.0676 -8.1643 -8.3433 PRESSURE: 435600 -82.4881 98.2553 -151.379 63.0837 195.61 -88.4002 -119.279 -66.6264 324.875 GPRESSURE: 435600 -39.8013 -67.7612 -145.862 48.8894 198.218 -57.3681 -95.3901 -102.345 368.816 PRESSAVG: 435600 -103.512 63.2445 -6.72042 49.0596 -52.302 -3.76766 28.5097 6.74957 63.7392 GPRESSAVG: 435600 -109.577 62.9247 -8.89765 52.2702 -49.7243 -8.87329 27.0507 5.46952 65.4416 TIMING: 435600 CPU: 1318.01, 0.00294636/step Wall: 1318.01, 0.00294636/step, 0.0527071 hours remaining, 208.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 435600 653.0833 2070.0415 1988.7686 119.5075 -206381.5993 18024.8985 102.0504 0.0000 34557.0829 -148866.1666 301.7956 -183423.2496 -148769.3243 300.6814 145.9990 175.7441 557868.5389 -30.6917 -31.2864 PRESSURE: 435640 57.2948 73.7078 6.06194 -10.4767 -252.093 -90.2399 39.6307 -161.869 -23.981 GPRESSURE: 435640 45.7576 42.4649 -56.2436 39.5847 -210.644 -29.4532 -27.9468 -192.283 44.3546 PRESSAVG: 435640 -10.6117 17.7892 12.2643 -46.0066 3.62422 -42.5594 28.5377 -68.8691 181.772 GPRESSAVG: 435640 -11.1423 10.6704 17.8965 -42.0311 4.77214 -37.4523 25.8155 -59.1557 181.42 TIMING: 435640 CPU: 1318.13, 0.00293479/step Wall: 1318.13, 0.00293479/step, 0.0524675 hours remaining, 208.003906 MB of memory in use. ENERGY: 435640 753.6060 2038.0404 1986.1954 118.2554 -206165.7788 17819.9826 97.1862 0.0000 34412.5058 -148940.0071 300.5330 -183352.5129 -148842.0538 300.1452 -72.9266 -40.1772 557938.4865 58.2616 58.3500 PRESSURE: 435680 43.122 23.0625 29.2936 7.0705 80.086 124.763 25.1414 -42.307 7.19757 GPRESSURE: 435680 56.2291 56.0604 12.9494 -55.8604 87.5776 29.7516 58.9303 10.1716 91.3681 PRESSAVG: 435680 20.5553 16.1799 -15.8679 -37.7408 -12.7671 32.3134 11.8129 -80.2131 50.3946 GPRESSAVG: 435680 16.4905 31.4829 -14.7154 -51.6792 -12.3371 34.3078 9.24531 -95.9164 54.1058 TIMING: 435680 CPU: 1318.24, 0.00291823/step Wall: 1318.24, 0.00291823/step, 0.052139 hours remaining, 208.003906 MB of memory in use. ENERGY: 435680 743.0086 2058.6336 1946.9761 124.5642 -206475.9375 18108.8602 107.7719 0.0000 34406.6517 -148979.4712 300.4818 -183386.1229 -148884.7778 299.8495 43.4685 78.3916 557492.0481 19.3943 19.4197 PRESSURE: 435720 -320.693 47.961 217.039 15.2283 -452.865 94.4527 129.909 -30.4027 -122.192 GPRESSURE: 435720 -290.766 17.0753 173.181 -20.8617 -438.554 136.301 84.5467 -54.0454 -82.0221 PRESSAVG: 435720 9.06954 90.529 93.7485 68.0816 -104.606 127.319 51.5605 -26.9752 110.205 GPRESSAVG: 435720 12.1799 83.5578 87.9318 79.1898 -100.826 129.436 50.0294 -20.4298 103.375 TIMING: 435720 CPU: 1318.36, 0.00291972/step Wall: 1318.36, 0.00291972/step, 0.0521333 hours remaining, 208.003906 MB of memory in use. ENERGY: 435720 772.5657 2058.2875 2001.7862 119.2373 -205735.5366 17538.9867 116.8106 0.0000 34185.2100 -148942.6528 298.5479 -183127.8627 -148843.6065 299.3850 -298.5831 -270.4473 558883.9659 4.8897 4.9095 PRESSURE: 435760 -309.619 -1.37157 -106.777 42.342 44.3145 5.97289 -227.276 -72.3119 -315.563 GPRESSURE: 435760 -234.225 25.4844 -19.9253 13.2927 13.4186 7.50573 -352.639 -32.7808 -267.182 PRESSAVG: 435760 -144.471 -16.7536 72.6271 -7.80166 -62.2474 99.6424 -31.135 -2.7751 83.322 GPRESSAVG: 435760 -143.177 -7.48103 77.1482 -12.796 -67.8936 104.44 -36.6964 -2.69845 87.3945 TIMING: 435760 CPU: 1318.48, 0.00290837/step Wall: 1318.48, 0.00290837/step, 0.0518983 hours remaining, 208.003906 MB of memory in use. ENERGY: 435760 763.0257 1997.8474 1964.7909 118.7284 -205625.9446 17563.9282 116.7532 0.0000 34225.3820 -148875.4889 298.8988 -183100.8709 -148778.3714 299.7861 -193.6226 -162.6628 559089.4955 -41.1322 -41.2255 PRESSURE: 435800 -273.584 -74.5746 130.523 -44.487 -126.596 27.6358 -44.0231 -45.1328 -61.4131 GPRESSURE: 435800 -161.78 20.4191 213.019 -66.5229 -149.924 40.0905 -104.476 -48.2199 -45.3517 PRESSAVG: 435800 -64.0891 -60.7888 38.3379 -27.991 36.2755 -18.2635 -92.8386 -75.4166 -27.4787 GPRESSAVG: 435800 -58.9372 -69.4088 26.0097 -29.448 33.8337 -24.4903 -88.0453 -69.3175 -30.0857 TIMING: 435800 CPU: 1318.59, 0.00292994/step Wall: 1318.59, 0.00292994/step, 0.0522506 hours remaining, 208.003906 MB of memory in use. ENERGY: 435800 727.9748 2052.6949 1969.8965 116.8689 -205672.0438 17428.7080 114.7463 0.0000 34340.8817 -148920.2727 299.9075 -183261.1544 -148817.9881 299.7245 -153.8642 -119.0185 558325.7269 -18.4307 -18.3964 PRESSURE: 435840 -296.6 -127.427 103.461 -65.684 -136.087 54.1417 -24.7892 -2.58749 -140.519 GPRESSURE: 435840 -283.692 -90.0034 114.121 -72.7064 -120.428 0.127113 -32.6573 84.6994 -67.5394 PRESSAVG: 435840 -150.061 -18.0982 100.575 21.4233 22.4343 146.297 -74.1501 60.384 135.86 GPRESSAVG: 435840 -155.762 -12.5195 107.589 16.9334 20.9384 143.32 -68.6764 57.8722 142.555 TIMING: 435840 CPU: 1318.71, 0.00290835/step Wall: 1318.71, 0.00290835/step, 0.0518333 hours remaining, 208.003906 MB of memory in use. ENERGY: 435840 768.9621 2015.2287 1989.2114 112.7176 -205554.9199 17431.2101 114.2484 0.0000 34165.5845 -148957.7572 298.3765 -183123.3416 -148862.1971 299.3069 -191.0689 -157.2197 557459.4150 2.7445 2.5774 PRESSURE: 435880 -307.405 41.4013 85.2377 85.4378 128.844 109.992 58.2459 73.7136 -253.239 GPRESSURE: 435880 -230.437 47.9441 76.691 65.9748 137.185 151.389 40.9564 -37.3663 -237.258 PRESSAVG: 435880 -21.6159 -124.002 -39.8777 -60.2833 100.109 24.1268 -123.642 -20.7314 -67.6592 GPRESSAVG: 435880 -21.7492 -127.871 -50.2046 -52.218 107.472 19.8864 -129.192 -21.4528 -75.1371 TIMING: 435880 CPU: 1318.83, 0.00294923/step Wall: 1318.83, 0.00294923/step, 0.0525291 hours remaining, 208.003906 MB of memory in use. ENERGY: 435880 692.7979 2054.4974 1944.0781 105.8011 -205475.3212 17529.6364 109.6282 0.0000 34137.1902 -148901.6919 298.1286 -183038.8821 -148794.0137 299.1945 -143.9334 -110.1701 559153.9562 3.6112 3.5285 PRESSURE: 435920 145.588 143.83 -118.499 157.813 -72.2385 72.1093 -171.151 143.578 -293.618 GPRESSURE: 435920 156.127 179.304 -23.9876 84.1624 -35.3681 121.536 -140.137 116.012 -246.434 PRESSAVG: 435920 -13.3561 41.4556 -14.6209 63.9842 44.6969 118.744 -33.3511 147.732 -104.938 GPRESSAVG: 435920 -13.1972 45.8535 -8.36083 66.5866 44.2648 121.748 -29.6871 143.521 -104.11 TIMING: 435920 CPU: 1318.94, 0.00291278/step Wall: 1318.94, 0.00291278/step, 0.0518474 hours remaining, 208.003906 MB of memory in use. ENERGY: 435920 737.3536 2044.0070 1967.5867 123.7635 -205713.1946 17779.4161 112.2169 0.0000 34030.4726 -148918.3783 297.1966 -182948.8509 -148817.8452 298.1136 -73.4231 -41.8917 558043.3065 -24.5323 -24.3475 PRESSURE: 435960 -88.4439 -19.1431 38.0921 4.4474 -92.4116 -32.3177 -53.2225 126.566 73.9009 GPRESSURE: 435960 -116.458 -100.381 30.4602 -6.65574 -4.33726 -8.27611 -17.0979 86.5565 115.478 PRESSAVG: 435960 51.7522 -32.4059 -5.72136 -10.5116 -44.5005 -37.947 -97.7272 82.8339 8.32353 GPRESSAVG: 435960 49.8473 -37.3453 -10.0779 -14.3951 -46.7252 -30.0776 -90.6355 81.9712 13.8558 TIMING: 435960 CPU: 1319.06, 0.0029078/step Wall: 1319.06, 0.0029078/step, 0.0517265 hours remaining, 208.003906 MB of memory in use. ENERGY: 435960 715.8750 1980.6179 1975.1914 110.0402 -205788.6412 17760.2898 112.8378 0.0000 34290.0750 -148843.7141 299.4638 -183133.7891 -148752.0599 298.3555 -35.6515 -1.7726 557870.3204 5.1917 5.6593 PRESSURE: 436000 -56.3375 -22.8531 -25.1806 2.70459 -98.7805 -121.961 -68.966 52.1197 194.777 GPRESSURE: 436000 35.1404 -12.8224 -37.7841 24.6776 -83.3866 -86.0617 -42.9602 27.2098 193.465 PRESSAVG: 436000 69.1665 -9.86993 -12.7244 16.1436 -70.0606 -100.747 -76.9681 71.4743 133.971 GPRESSAVG: 436000 74.433 -4.51695 -5.07901 20.4851 -67.156 -101.8 -86.237 76.3578 124.9 TIMING: 436000 CPU: 1319.18, 0.00291089/step Wall: 1319.18, 0.00291089/step, 0.0517491 hours remaining, 208.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 436000 724.9338 2009.7028 1963.6917 113.8118 -205688.3421 17617.1554 111.9456 0.0000 34279.9458 -148867.1553 299.3753 -183147.1011 -148777.1495 299.7493 13.2198 48.4064 556821.6580 44.3589 44.0591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 436000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 436000 WRITING COORDINATES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 436000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 436040 -236.155 129.167 -6.77623 131.839 -485.534 -331.579 35.191 -146.543 -13.2894 GPRESSURE: 436040 -254.746 104.321 26.6371 140.581 -371.052 -301.455 21.158 -106.232 -9.42193 PRESSAVG: 436040 65.4026 -28.4829 18.2741 -15.6318 -68.9692 -149.614 20.8028 28.5342 47.4097 GPRESSAVG: 436040 55.3947 -36.1384 16.4082 -17.8185 -70.61 -147.893 25.9628 24.6439 58.1353 TIMING: 436040 CPU: 1319.31, 0.00335453/step Wall: 1319.31, 0.00335453/step, 0.0595988 hours remaining, 208.003906 MB of memory in use. ENERGY: 436040 762.7845 2040.3251 1965.3335 118.1505 -205656.1167 17455.7486 117.4599 0.0000 34399.9028 -148796.4118 300.4229 -183196.3146 -148706.8932 299.7218 -244.9926 -211.7399 556644.7089 14.6144 14.3067 PRESSURE: 436080 17.7835 22.5382 -63.6772 -35.6337 -49.3947 -251.713 4.39124 -142.501 72.4498 GPRESSURE: 436080 56.7813 32.7932 -72.9743 -77.8405 -15.903 -334.669 31.4196 -81.6587 99.9196 PRESSAVG: 436080 -7.23806 -34.8811 -26.8621 -52.0952 -162.135 -331.393 43.1257 -177.383 66.6902 GPRESSAVG: 436080 -4.2042 -35.1368 -33.8415 -59.3914 -160.183 -339.519 46.83 -167.893 62.0181 TIMING: 436080 CPU: 1319.43, 0.00293699/step Wall: 1319.43, 0.00293699/step, 0.0521479 hours remaining, 208.003906 MB of memory in use. ENERGY: 436080 701.5538 2006.4447 1982.4763 125.5554 -205727.6012 17537.7991 115.5746 0.0000 34441.9577 -148816.2396 300.7902 -183258.1973 -148723.0270 300.8537 13.6129 46.9326 556688.2140 -34.2277 -34.1232 PRESSURE: 436120 105.499 20.7034 -70.6296 -60.2227 -68.1047 -103.886 -10.5703 -109.265 225.131 GPRESSURE: 436120 111.257 14.3123 -102.499 -29.0307 -0.139714 -194.478 -35.4703 -80.0233 259.203 PRESSAVG: 436120 -48.3324 167.975 -12.4969 80.6798 -67.2788 -187.934 41.3955 -152.762 175.628 GPRESSAVG: 436120 -41.3307 174.892 3.99858 77.7094 -69.6053 -187.217 32.0714 -160.03 172.56 TIMING: 436120 CPU: 1319.54, 0.00291125/step Wall: 1319.54, 0.00291125/step, 0.0516585 hours remaining, 208.003906 MB of memory in use. ENERGY: 436120 717.0270 2059.0920 1977.7970 118.2495 -205872.7229 17633.2907 112.8399 0.0000 34452.4992 -148801.9276 300.8822 -183254.4267 -148703.9612 300.0745 87.5087 123.4402 556002.8820 20.0057 20.5413 PRESSURE: 436160 12.182 -60.817 -196.246 -93.2724 -61.6377 -80.9017 -146.685 -136.17 0.135723 GPRESSURE: 436160 70.8443 -119.971 -173.469 -31.0476 -13.5999 -39.3628 -146.086 -108.773 -12.2775 PRESSAVG: 436160 -105.099 79.7809 -102.166 18.6581 6.2651 -39.658 -60.6427 -73.3274 -6.11119 GPRESSAVG: 436160 -110.487 78.3451 -116.93 26.1331 9.01618 -38.9194 -51.1902 -68.7067 -3.96524 TIMING: 436160 CPU: 1319.66, 0.00293701/step Wall: 1319.66, 0.00293701/step, 0.052083 hours remaining, 208.003906 MB of memory in use. ENERGY: 436160 710.5260 2015.2421 2012.6985 108.3240 -205614.2744 17462.3931 118.1990 0.0000 34369.5979 -148817.2938 300.1582 -183186.8917 -148717.3493 299.9977 -16.4400 14.9890 555726.1726 -34.9817 -35.1453 PRESSURE: 436200 98.3429 -65.0652 -131.329 -76.1466 -142.833 8.46967 -6.21828 -49.8038 -155.683 GPRESSURE: 436200 104.823 -110.099 -165.354 -3.5896 -75.8432 -29.5143 -60.0293 -79.9578 -132.4 PRESSAVG: 436200 -29.0144 -15.4584 -49.8306 -22.7991 -28.789 124.618 33.0661 57.1105 116.69 GPRESSAVG: 436200 -28.1649 -13.0629 -44.6093 -13.4937 -27.9693 125.111 22.9078 52.671 115.653 TIMING: 436200 CPU: 1319.78, 0.00293398/step Wall: 1319.78, 0.00293398/step, 0.0519966 hours remaining, 208.003906 MB of memory in use. ENERGY: 436200 725.9273 2048.4420 1977.3494 129.3995 -205793.0100 17463.9813 108.7816 0.0000 34542.5372 -148796.5917 301.6686 -183339.1289 -148696.0532 300.1350 -66.7242 -34.4731 556142.9856 19.6290 19.8396 PRESSURE: 436240 187.801 69.3585 -228.059 30.0124 -192.595 -49.3122 -95.449 -10.4096 6.84071 GPRESSURE: 436240 267.198 77.7377 -220.139 61.7461 -209.223 -17.7436 -89.9067 -33.7414 54.4374 PRESSAVG: 436240 87.2102 104.069 -122.268 69.9566 -163.454 -41.3001 15.2108 -37.1203 -62.5721 GPRESSAVG: 436240 87.774 99.8139 -130.482 66.4883 -159.813 -41.1908 17.218 -38.7405 -67.2945 TIMING: 436240 CPU: 1319.9, 0.00292059/step Wall: 1319.9, 0.00292059/step, 0.0517268 hours remaining, 208.003906 MB of memory in use. ENERGY: 436240 718.4628 2058.2540 1984.1162 122.5126 -205630.3695 17664.3691 111.5281 0.0000 34181.9747 -148789.1521 298.5197 -182971.1267 -148697.5427 300.1196 0.6821 37.4709 556167.4025 -46.2719 -46.4445 PRESSURE: 436280 -9.68076 138.859 83.8003 66.1981 -41.4797 35.0643 150.098 119.05 121.155 GPRESSURE: 436280 49.2868 117.044 103.814 98.9216 -54.7825 25.4209 103.578 134.48 170.254 PRESSAVG: 436280 141.445 56.7797 -106.815 6.85193 -124.097 -65.7104 -5.92031 9.6041 -40.5641 GPRESSAVG: 436280 146.622 48.7236 -103.89 2.7672 -133.193 -72.7078 2.36013 7.64958 -34.4794 TIMING: 436280 CPU: 1320.01, 0.0028985/step Wall: 1320.01, 0.0028985/step, 0.0513035 hours remaining, 208.003906 MB of memory in use. ENERGY: 436280 730.1363 2017.0560 1996.9799 112.1224 -205797.9752 17663.9027 118.6882 0.0000 34446.8266 -148712.2630 300.8327 -183159.0896 -148619.5457 300.0452 23.3316 54.9195 556548.9081 -7.7389 -7.0167 LDB: ============= START OF LOAD BALANCING ============== 1323.42 LDB: ============== END OF LOAD BALANCING =============== 1323.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1323.42 PRESSURE: 436320 125.831 -216.971 -51.4254 -292.687 -78.3814 11.7012 20.7928 44.4122 304.444 GPRESSURE: 436320 161.14 -282.541 10.772 -219.482 -5.15798 20.4371 -5.51082 -0.316578 295.389 PRESSAVG: 436320 51.509 -60.2039 -97.1288 -134.612 -79.7435 -49.6113 -30.8182 11.0899 -0.806737 GPRESSAVG: 436320 46.3384 -55.8099 -94.172 -134.927 -74.4815 -53.0891 -39.9623 17.0232 0.360519 TIMING: 436320 CPU: 1320.13, 0.00295649/step Wall: 1320.13, 0.00295649/step, 0.052297 hours remaining, 208.304688 MB of memory in use. ENERGY: 436320 692.5992 2023.3577 1963.1806 114.6097 -205880.6980 17714.2503 111.2376 0.0000 34492.1540 -148769.3089 301.2286 -183261.4629 -148667.5771 298.9627 117.2977 150.4568 557248.7559 -9.6804 -9.2609 PRESSURE: 436360 39.0342 106.321 98.7861 15.6464 -83.7879 185.923 52.6898 29.6153 90.4127 GPRESSURE: 436360 93.6943 84.8286 128.945 59.2439 -49.5167 111.195 18.0513 52.0102 104.876 PRESSAVG: 436360 72.1416 -3.49863 95.2135 -83.6446 -58.7615 52.6556 103.435 -8.33283 -41.8966 GPRESSAVG: 436360 74.4148 -7.42361 95.0858 -78.1321 -56.8228 62.4491 103.642 -17.9512 -46.8641 TIMING: 436360 CPU: 1320.25, 0.00288924/step Wall: 1320.25, 0.00288924/step, 0.0510753 hours remaining, 208.304688 MB of memory in use. ENERGY: 436360 756.1597 2060.6705 1944.2366 108.9283 -205627.0893 17732.5102 110.9808 0.0000 34114.4571 -148799.1461 297.9300 -182913.6032 -148703.2847 299.0573 15.2197 49.6847 557638.3864 -9.5055 -9.7574 LDB: ============= START OF LOAD BALANCING ============== 1323.71 LDB: Largest compute 4820 load 0.029096 is 24.7% of average load 0.117914 LDB: Average compute 0.001719 is 1.5% of average load 0.117914 LDB: TIME 1323.72 LOAD: AVG 0.117914 MAX 0.161551 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.305 MB LDB: TIME 1323.72 LOAD: AVG 0.117914 MAX 0.161551 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.305 MB LDB: TIME 1323.72 LOAD: AVG 0.117914 MAX 0.161551 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1323.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1323.72 PRESSURE: 436400 157.177 -87.7716 216.36 -147.645 218.952 -10.4019 97.0162 -154.404 13.0356 GPRESSURE: 436400 221.213 -68.1482 129.48 -54.3473 233.125 -93.0038 28.6124 -37.8648 46.1934 PRESSAVG: 436400 -50.3717 73.5693 120.162 3.02628 5.67076 123.611 32.8539 -50.5061 23.1882 GPRESSAVG: 436400 -61.0911 75.2852 111.283 6.2036 10.9103 116.723 33.9688 -46.1781 29.2596 TIMING: 436400 CPU: 1320.37, 0.00314021/step Wall: 1320.37, 0.00314021/step, 0.0554771 hours remaining, 208.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 436400 711.4297 2051.4478 1974.1052 109.7177 -205623.0928 17787.8137 103.0269 0.0000 34118.8716 -148766.6802 297.9686 -182885.5518 -148671.3956 299.4906 129.7215 166.8439 557403.8125 -7.1709 -6.9737 PRESSURE: 436440 -307.493 159.502 60.0884 67.474 104.564 -184.458 -28.1693 -231.212 -169.264 GPRESSURE: 436440 -330.897 147.071 169.159 82.0889 127.492 -212.949 -78.9479 -214.731 -77.3986 PRESSAVG: 436440 -21.1845 79.7126 106.365 7.97052 64.6915 -14.0111 1.94278 -115.767 -35.4748 GPRESSAVG: 436440 -11.44 81.6036 115.187 -0.455469 55.4745 -21.4148 -0.285364 -106.993 -36.6102 TIMING: 436440 CPU: 1320.49, 0.00290644/step Wall: 1320.49, 0.00290644/step, 0.0513148 hours remaining, 208.625000 MB of memory in use. ENERGY: 436440 738.5320 1995.0982 1978.3096 100.7186 -205821.0577 17690.4218 103.1489 0.0000 34415.4170 -148799.4116 300.5584 -183214.8286 -148713.1055 298.9020 -124.0645 -93.6014 557822.1986 2.6774 2.4748 PRESSURE: 436480 -84.2673 207.196 27.0941 129.688 -11.0655 -7.86656 -33.9744 30.8243 -316.287 GPRESSURE: 436480 -69.8927 293.174 55.8893 81.9724 25.3763 38.943 -39.9367 28.7676 -265.824 PRESSAVG: 436480 -68.0971 173.066 18.4517 82.1049 62.9953 -47.5664 -56.351 -48.6383 -74.338 GPRESSAVG: 436480 -70.9877 180.099 6.18133 74.8218 61.7064 -36.5677 -44.7894 -59.3032 -70.0932 TIMING: 436480 CPU: 1320.6, 0.00292451/step Wall: 1320.6, 0.00292451/step, 0.0516014 hours remaining, 208.625000 MB of memory in use. ENERGY: 436480 698.1559 2074.8410 1966.3060 116.4606 -205632.3836 17584.5741 116.7163 0.0000 34256.1661 -148819.1636 299.1676 -183075.3297 -148722.9373 299.5956 -137.2067 -103.4468 557875.2870 -26.4800 -26.4582 PRESSURE: 436520 64.1046 31.2019 276.005 44.5315 -245.765 -148.982 135.836 -74.8004 201.007 GPRESSURE: 436520 119.321 106.299 327.212 7.19672 -224.391 -165.863 19.3317 -123.759 237.056 PRESSAVG: 436520 -5.0017 5.61494 141.264 -28.486 10.0009 -83.7714 44.5646 -26.1308 112.208 GPRESSAVG: 436520 0.581419 2.65855 146.058 -22.3921 13.9856 -83.6335 39.25 -20.3776 104.243 TIMING: 436520 CPU: 1320.72, 0.00289586/step Wall: 1320.72, 0.00289586/step, 0.0510637 hours remaining, 208.625000 MB of memory in use. ENERGY: 436520 712.3740 1991.3139 1975.0242 106.3565 -205919.5815 17864.5971 121.6340 0.0000 34308.5916 -148839.6902 299.6255 -183148.2817 -148733.1187 299.3293 6.4488 43.9956 557317.5025 39.0690 39.6032 PRESSURE: 436560 -157.6 -49.7769 100.312 -16.5457 -120.24 -148.049 29.5918 -74.0261 -55.0022 GPRESSURE: 436560 -151.61 27.0934 92.2134 -36.4657 -104.093 -185.644 -11.6846 -3.71318 19.3468 PRESSAVG: 436560 15.3529 26.2936 73.7771 53.6162 -352.004 -106.916 -42.8749 -7.54824 136.374 GPRESSAVG: 436560 15.0294 34.6336 78.856 52.0217 -354.224 -107.351 -45.4292 -10.6396 139.178 TIMING: 436560 CPU: 1320.84, 0.00290343/step Wall: 1320.84, 0.00290343/step, 0.0511648 hours remaining, 208.625000 MB of memory in use. ENERGY: 436560 723.0715 1998.6503 1985.6400 122.0506 -205879.6263 17680.9933 108.9512 0.0000 34418.1016 -148842.1677 300.5818 -183260.2693 -148749.0485 300.0319 -110.9474 -78.7854 556891.5402 -66.7588 -66.6721 PRESSURE: 436600 241.231 76.7054 -173.251 78.136 -86.6169 147.419 -137.902 73.5395 7.40356 GPRESSURE: 436600 321.269 130.653 -227.293 -9.4225 -23.319 113.349 -73.5012 45.7247 -18.4533 PRESSAVG: 436600 56.7824 -40.4409 34.8653 -30.4219 -72.9468 87.5342 36.7421 72.9774 109.383 GPRESSAVG: 436600 52.2049 -44.6523 34.3554 -26.8095 -73.259 91.3413 43.0881 73.4642 113.379 TIMING: 436600 CPU: 1320.95, 0.00289749/step Wall: 1320.95, 0.00289749/step, 0.0510279 hours remaining, 208.625000 MB of memory in use. ENERGY: 436600 716.9240 2038.4628 1969.1355 116.2560 -205907.2762 17866.1523 105.2252 0.0000 34273.5545 -148821.5658 299.3195 -183095.1203 -148724.2974 299.7345 54.0060 93.1655 556445.1628 31.0728 30.7749 PRESSURE: 436640 326.34 -87.0727 -115.959 -141.582 -147.32 17.5698 -95.9203 -97.4127 -94.5914 GPRESSURE: 436640 343.513 -19.1626 -101.682 -152.406 -114.673 42.0605 -100.562 -173.71 -33.4884 PRESSAVG: 436640 38.7658 71.3886 -138.874 52.0001 20.1446 51.9266 -124.934 -38.8216 -70.6542 GPRESSAVG: 436640 38.9812 75.6912 -141.925 43.8805 23.1093 50.9971 -133.969 -40.1875 -72.9865 TIMING: 436640 CPU: 1321.07, 0.00288096/step Wall: 1321.07, 0.00288096/step, 0.050705 hours remaining, 208.625000 MB of memory in use. ENERGY: 436640 721.2934 2048.4005 1976.3306 128.1441 -205916.1407 17903.6604 109.6569 0.0000 34122.8342 -148905.8205 298.0032 -183028.6547 -148813.9790 299.7639 28.1430 65.1174 556875.0641 -3.9146 -3.6320 PRESSURE: 436680 -29.7899 84.6315 -28.9975 -29.0718 64.0484 192.478 14.6058 126.583 -58.6609 GPRESSURE: 436680 60.4536 115.062 36.0528 -39.5774 83.9465 80.0427 33.6169 213.158 -73.8908 PRESSAVG: 436680 81.7236 34.5613 -142.762 -50.6043 -3.44686 47.5884 -98.6981 -47.5642 -238.054 GPRESSAVG: 436680 87.1251 25.444 -141.291 -37.4229 -7.35306 41.6372 -93.7456 -45.8348 -240.03 TIMING: 436680 CPU: 1321.18, 0.00287411/step Wall: 1321.18, 0.00287411/step, 0.0505524 hours remaining, 208.625000 MB of memory in use. ENERGY: 436680 707.1339 2033.5994 1969.4273 109.9187 -206140.7283 17834.5264 108.5312 0.0000 34415.0979 -148962.4933 300.5556 -183377.5913 -148860.4811 299.9032 -8.1341 23.5031 557552.6540 -53.2592 -53.4192 PRESSURE: 436720 135.079 70.7284 -71.7707 -34.6995 77.7604 -70.7373 -47.5061 -153.528 -54.8355 GPRESSURE: 436720 120.848 6.957 -8.9753 43.8534 126.182 -107.026 -76.3371 -142.776 8.61028 PRESSAVG: 436720 43.0052 69.8403 -35.5843 -45.2145 83.1482 -1.18796 4.56556 -69.6227 -139.971 GPRESSAVG: 436720 36.8484 72.7607 -22.6019 -55.4931 86.2386 -4.38448 2.07278 -68.2236 -138.644 TIMING: 436720 CPU: 1321.3, 0.00290039/step Wall: 1321.3, 0.00290039/step, 0.0509825 hours remaining, 208.625000 MB of memory in use. ENERGY: 436720 713.5273 2062.3014 1960.9197 108.5407 -206179.8299 17988.5458 114.0108 0.0000 34282.7605 -148949.2237 299.3999 -183231.9842 -148859.2536 299.5039 52.6681 85.2134 557527.5577 -4.6060 -5.1857 PRESSURE: 436760 -185.723 90.1848 -102.552 -0.715646 -252.159 140.844 -92.5523 92.667 -11.853 GPRESSURE: 436760 -182.883 119.302 -162.81 -12.6756 -241.757 128.601 -96.2788 90.1284 71.6656 PRESSAVG: 436760 -89.4441 45.8714 -59.4937 -50.4545 33.6676 -4.63323 -54.1859 -77.0554 38.3914 GPRESSAVG: 436760 -89.3923 50.1196 -74.8051 -49.9467 33.8346 -6.50852 -51.4482 -65.6951 39.5111 TIMING: 436760 CPU: 1321.41, 0.00289356/step Wall: 1321.41, 0.00289357/step, 0.0508303 hours remaining, 208.625000 MB of memory in use. ENERGY: 436760 756.5680 2010.8090 1953.0180 101.3345 -205833.8465 17614.9986 116.5450 0.0000 34246.9215 -149033.6518 299.0869 -183280.5733 -148932.1089 299.5632 -149.9114 -117.6581 557905.6658 -5.7950 -5.3489 PRESSURE: 436800 -78.795 -50.9506 306.076 -130.811 65.36 -54.7507 204.17 -41.3821 46.6487 GPRESSURE: 436800 -71.8526 24.7059 341.943 -158.24 74.1241 -2.2493 228.865 35.7926 132.979 PRESSAVG: 436800 -90.7911 -17.6968 30.6301 -104.571 -27.0123 3.53398 -10.016 -11.5776 54.3002 GPRESSAVG: 436800 -92.8063 -21.2317 34.0823 -98.4004 -27.1634 18.6675 -5.47383 -28.0134 56.1519 TIMING: 436800 CPU: 1321.53, 0.00290229/step Wall: 1321.53, 0.00290229/step, 0.0509513 hours remaining, 208.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 436800 729.8498 2074.0668 1983.8309 110.9557 -206020.3347 17816.5231 111.4287 0.0000 34145.0296 -149048.6501 298.1970 -183193.6796 -148961.3110 298.1146 11.0712 45.0836 557687.2563 -21.1677 -21.2726 PRESSURE: 436840 36.7373 127.517 138.92 106.374 114.922 65.6373 -60.2357 70.9227 184.282 GPRESSURE: 436840 85.2733 102.761 71.7109 145.347 116.476 112.334 -89.5338 58.4186 225.308 PRESSAVG: 436840 -97.8632 127.054 145.902 76.5218 -18.2644 -37.0688 -9.41866 -23.1546 85.6527 GPRESSAVG: 436840 -94.1688 122.404 151.868 84.3596 -20.1101 -38.0799 -18.8629 -21.7868 82.2088 TIMING: 436840 CPU: 1321.65, 0.00290052/step Wall: 1321.65, 0.00290052/step, 0.050888 hours remaining, 208.625000 MB of memory in use. ENERGY: 436840 699.0791 2048.5316 1980.6043 117.8518 -206234.5070 18074.9284 107.1478 0.0000 34141.8148 -149064.5491 298.1690 -183206.3639 -148974.3027 297.7836 111.9804 142.3524 557895.1011 -10.1583 -10.6900 PRESSURE: 436880 -433.997 116.494 51.8267 118.22 74.4713 -40.5704 -70.905 -22.4867 -183.746 GPRESSURE: 436880 -396.062 279.761 49.5263 42.6408 74.714 -44.4682 -85.1731 -51.405 -123.131 PRESSAVG: 436880 -83.9209 -9.485 132.378 -11.3166 -9.70086 -42.1133 -37.6783 -21.1703 60.7428 GPRESSAVG: 436880 -82.2267 -15.5169 125.359 -20.5774 -8.9315 -46.9338 -29.2184 -14.9509 58.9474 TIMING: 436880 CPU: 1321.76, 0.0028982/step Wall: 1321.76, 0.0028982/step, 0.0508151 hours remaining, 208.625000 MB of memory in use. ENERGY: 436880 718.8608 2044.8598 1982.2178 112.6787 -205661.6578 17550.2606 106.7522 0.0000 34162.9456 -148983.0822 298.3535 -183146.0278 -148888.8382 298.2830 -181.0907 -148.1599 558453.6078 -10.9596 -10.7369 PRESSURE: 436920 -140.31 -87.5384 -133.889 -55.2234 23.0448 -104.162 -172.131 -40.9079 -128.445 GPRESSURE: 436920 -76.651 12.4196 -166.211 -85.6927 26.2298 -96.3519 -140.552 -47.0104 -106.808 PRESSAVG: 436920 -159.007 4.9895 -9.63308 22.7929 206.935 -81.561 -110.207 -58.1973 -69.0864 GPRESSAVG: 436920 -158.813 10.8152 4.82992 22.1874 205.182 -77.0862 -119.193 -63.6928 -68.9739 TIMING: 436920 CPU: 1321.88, 0.00289013/step Wall: 1321.88, 0.00289013/step, 0.0506415 hours remaining, 208.625000 MB of memory in use. ENERGY: 436920 721.3324 2032.1738 1969.3140 114.6112 -205506.8098 17554.9915 102.7565 0.0000 33995.0329 -149016.5975 296.8871 -183011.6303 -148922.9050 298.5895 -81.9035 -52.4096 558499.8520 -7.0529 -7.5350 PRESSURE: 436960 -354.044 -20.7847 -64.5501 23.3112 -20.9252 -298.642 4.97358 -137.167 -256.716 GPRESSURE: 436960 -335.693 2.78473 -41.5263 39.4536 -0.42033 -277.016 20.0856 -94.1893 -188.364 PRESSAVG: 436960 -158.816 -36.5693 -44.7917 4.18484 213.407 -235.67 -6.5311 -124.477 -78.1278 GPRESSAVG: 436960 -157.379 -37.0285 -60.8406 3.0941 210.847 -236.417 -0.963072 -114.087 -76.6725 TIMING: 436960 CPU: 1321.99, 0.00290649/step Wall: 1321.99, 0.00290649/step, 0.0508958 hours remaining, 208.625000 MB of memory in use. ENERGY: 436960 731.6175 2010.9765 1971.6501 101.2512 -205091.4399 17322.8749 108.4242 0.0000 33840.6923 -149003.9530 295.5392 -182844.6454 -148902.7275 297.2760 -210.5615 -174.8256 558849.8090 -7.8454 -7.7350 PRESSURE: 437000 -100.499 -87.2114 -118.289 -85.2503 -76.8254 -159.047 -68.8739 76.1648 -364.542 GPRESSURE: 437000 -107.12 -63.5077 -76.6679 -121.416 -60.9261 -122.464 -48.998 37.7091 -278.22 PRESSAVG: 437000 -26.2036 -99.6964 -160.513 -63.0211 140.022 -206.896 -90.3942 -4.34378 -96.7224 GPRESSAVG: 437000 -29.6577 -107.271 -156.828 -49.4968 145.652 -208.55 -88.1038 -8.53914 -98.8923 TIMING: 437000 CPU: 1322.11, 0.00293764/step Wall: 1322.11, 0.00293764/step, 0.0514086 hours remaining, 208.625000 MB of memory in use. ENERGY: 437000 713.9907 2020.3631 1975.0147 126.8659 -205662.9760 17449.7808 119.0842 0.0000 34272.6891 -148985.1875 299.3119 -183257.8766 -148894.7562 298.6589 -180.6222 -148.7554 558335.0647 5.6987 5.7007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 437000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 437000 WRITING COORDINATES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 437000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 437040 38.9547 108.028 -77.3608 72.6877 131.426 -237.067 -34.0963 -59.3267 188.979 GPRESSURE: 437040 62.5264 59.8789 -53.1985 48.8234 192.132 -228.891 -24.2489 -74.2454 207.828 PRESSAVG: 437040 -41.144 77.5812 -53.1548 46.6824 162.12 -213.037 -7.41017 2.33102 14.3702 GPRESSAVG: 437040 -37.159 78.7636 -51.0123 38.4628 158.786 -202.633 -8.53493 -13.402 15.459 TIMING: 437040 CPU: 1322.31, 0.00499046/step Wall: 1322.31, 0.00499046/step, 0.0872776 hours remaining, 208.625000 MB of memory in use. ENERGY: 437040 691.6932 1986.6505 1985.5917 124.4382 -206007.4509 17831.5005 115.4667 0.0000 34272.7647 -148999.3455 299.3126 -183272.1102 -148904.7859 299.1910 119.7868 154.1621 557472.2554 45.1154 45.6953 PRESSURE: 437080 109.993 -136.894 -154.582 -140.38 28.8609 -88.2247 -242.926 -56.6022 -46.7833 GPRESSURE: 437080 151.802 -64.5717 -108.261 -100.129 28.1539 -169.332 -223.592 -9.22102 6.85027 PRESSAVG: 437080 109.254 -83 -71.4707 -107.349 61.8205 -258.377 -88.0719 -147.251 -73.8654 GPRESSAVG: 437080 111.983 -76.4904 -67.9415 -115.596 57.9324 -265.719 -87.0232 -141.066 -72.8407 TIMING: 437080 CPU: 1322.43, 0.00291615/step Wall: 1322.43, 0.00291615/step, 0.0509678 hours remaining, 208.625000 MB of memory in use. ENERGY: 437080 737.3896 2080.0039 1993.8400 113.6211 -206411.9536 18093.3583 120.2521 0.0000 34270.8890 -149002.5995 299.2962 -183273.4885 -148906.6589 299.6974 30.6901 62.2688 558009.5311 32.4031 32.3582 PRESSURE: 437120 108.674 26.0707 263.09 28.9121 -112.432 151.273 62.4146 39.2877 -150.084 GPRESSURE: 437120 127.672 58.9764 220.926 -24.5943 -20.8861 139.519 71.432 36.2649 -148.608 PRESSAVG: 437120 70.5483 -47.3162 63.6041 -47.2979 21.7995 -6.26147 -86.9259 -52.0209 -30.3369 GPRESSAVG: 437120 63.594 -48.2976 60.2808 -45.1569 28.872 -6.47484 -91.121 -44.3578 -29.543 TIMING: 437120 CPU: 1322.54, 0.00290127/step Wall: 1322.54, 0.00290127/step, 0.0506756 hours remaining, 208.625000 MB of memory in use. ENERGY: 437120 705.7766 2022.6288 1975.7819 101.4618 -205986.8070 17834.2088 115.5525 0.0000 34247.3238 -148984.0727 299.0904 -183231.3965 -148892.8481 299.2966 -51.2806 -13.9406 558645.0718 20.6703 20.9743 PRESSURE: 437160 55.5571 -103.173 103.189 -136.556 -49.3507 112.308 -69.7064 -57.1406 13.9896 GPRESSURE: 437160 78.3902 -140.144 144.666 -92.2333 -8.88604 52.4978 -141.593 2.33339 46.6837 PRESSAVG: 437160 107.336 42.7112 160.873 33.0359 -11.6723 115.478 -40.3345 -45.3805 -77.1234 GPRESSAVG: 437160 116.142 47.076 157.514 31.5681 -18.4833 118.444 -38.0373 -53.0856 -79.9609 TIMING: 437160 CPU: 1322.66, 0.0029008/step Wall: 1322.66, 0.00290079/step, 0.050635 hours remaining, 208.625000 MB of memory in use. ENERGY: 437160 725.1497 2091.3656 1984.7522 114.9623 -205954.9050 17869.0250 104.3358 0.0000 34190.6333 -148874.6811 298.5953 -183065.3144 -148772.9552 299.1435 6.7320 38.7293 557667.2494 6.1802 5.8992 PRESSURE: 437200 -112.78 -6.73131 -44.3 -70.0417 62.2173 96.9704 -46.7573 34.383 -46.5067 GPRESSURE: 437200 -79.1123 -39.3343 -57.0155 -91.8403 85.334 83.9643 -152.544 45.3767 -9.49972 PRESSAVG: 437200 66.4271 -57.3743 117.461 -106.093 26.9073 61.8111 24.891 -62.2628 -81.0774 GPRESSAVG: 437200 57.6546 -49.7447 118.911 -107.192 33.3657 55.6569 22.1077 -60.031 -78.7148 TIMING: 437200 CPU: 1322.78, 0.00294749/step Wall: 1322.78, 0.0029475/step, 0.0514174 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 437200 730.8678 2066.0426 1982.4613 127.6628 -205816.6746 17664.7733 103.3870 0.0000 34201.7302 -148939.7497 298.6922 -183141.4799 -148840.8634 298.8227 -32.3563 -1.0927 558742.3924 4.0856 4.1018 PRESSURE: 437240 129.432 0.120636 -199.258 -125.086 23.811 45.0446 -70.1532 70.5292 9.68755 GPRESSURE: 437240 138.72 43.1281 -210.515 -87.7478 68.114 111.602 8.07885 16.8493 70.2182 PRESSAVG: 437240 -84.8549 51.0626 -96.3085 -47.2319 3.94732 29.2966 -13.9536 12.9919 123.786 GPRESSAVG: 437240 -82.7827 49.5041 -102.233 -41.2732 3.02079 27.7804 -5.64964 19.4008 123.052 TIMING: 437240 CPU: 1322.89, 0.00289706/step Wall: 1322.89, 0.00289706/step, 0.0505053 hours remaining, 208.769531 MB of memory in use. ENERGY: 437240 670.7870 2036.0368 1991.2649 114.3725 -205588.5700 17784.4355 117.2883 0.0000 34002.1919 -148872.1932 296.9496 -182874.3850 -148776.3462 297.9844 54.3101 92.3508 559351.5412 14.2929 14.4300 PRESSURE: 437280 -228.85 157.485 -145.309 92.4134 46.4059 61.9489 28.8717 95.0695 10.6063 GPRESSURE: 437280 -223.814 210.748 -127.713 3.7605 85.3595 89.1967 61.7454 66.1409 71.7114 PRESSAVG: 437280 -57.0832 7.43111 -208.07 -92.9669 2.35998 45.2739 -46.7364 90.7518 10.3492 GPRESSAVG: 437280 -55.2869 -2.80601 -200.38 -100.979 -0.548751 43.1514 -49.0516 91.3779 10.5692 TIMING: 437280 CPU: 1323.01, 0.00296242/step Wall: 1323.01, 0.00296241/step, 0.0516118 hours remaining, 208.769531 MB of memory in use. ENERGY: 437280 716.6318 2055.3634 1962.9038 103.0610 -206055.5911 17874.3256 115.9251 0.0000 34326.3879 -148900.9925 299.7809 -183227.3805 -148799.7161 298.0657 -57.2792 -22.2479 559410.6041 -14.7913 -15.0888 PRESSURE: 437320 -40.6145 43.2477 -232.011 61.162 364.12 17.9752 -59.0416 -8.24672 243.32 GPRESSURE: 437320 -27.7178 57.38 -190.693 95.2326 410.207 55.8268 2.20839 7.74942 270.453 PRESSAVG: 437320 32.7174 47.331 -235.356 29.1901 -35.8718 37.8562 -62.8409 34.2393 115.29 GPRESSAVG: 437320 29.2975 38.3821 -235.599 37.7604 -34.667 24.1887 -71.3301 42.0109 116.661 TIMING: 437320 CPU: 1323.13, 0.00290168/step Wall: 1323.13, 0.00290168/step, 0.0505215 hours remaining, 208.769531 MB of memory in use. ENERGY: 437320 682.3474 2028.9306 1998.4851 120.7973 -206135.3425 17997.5227 112.8062 0.0000 34338.9615 -148855.4917 299.8907 -183194.4532 -148768.7332 299.4595 188.9419 217.6474 559149.9970 37.3784 37.0972 PRESSURE: 437360 28.2636 120.842 -253.162 139.687 -280.213 184.796 -157.597 141.553 -401.602 GPRESSURE: 437360 33.3894 126.91 -256.226 166.88 -217.383 187.801 -124.975 80.6927 -364.63 PRESSAVG: 437360 21.1819 26.8888 -167.246 54.9977 -0.0393075 46.6664 -23.2903 11.301 -20.3545 GPRESSAVG: 437360 23.6712 34.3221 -165.636 52.6806 -1.03059 66.5125 -24.7152 -2.65546 -20.6485 TIMING: 437360 CPU: 1323.24, 0.00289881/step Wall: 1323.24, 0.00289881/step, 0.0504393 hours remaining, 208.769531 MB of memory in use. ENERGY: 437360 700.3299 2047.9285 1974.2205 131.8345 -205722.6208 17688.6190 112.0741 0.0000 34239.3739 -148828.2403 299.0210 -183067.6142 -148728.7695 299.7602 -217.8505 -182.8745 559134.7182 0.2627 0.6640 PRESSURE: 437400 -311.873 -53.0908 -203.574 -109.68 84.9226 -129.487 -177.884 -168.462 96.2632 GPRESSURE: 437400 -239.552 27.1976 -211.677 -46.5689 118.528 -116.179 -139.977 -204.164 82.686 PRESSAVG: 437400 -87.7799 -52.5219 -156.695 -63.9309 56.7963 30.3932 -102.922 -7.24025 -32.3197 GPRESSAVG: 437400 -89.0874 -44.5679 -156.556 -62.5127 58.5987 23.9247 -99.8307 -2.97142 -33.2025 TIMING: 437400 CPU: 1323.36, 0.00293566/step Wall: 1323.36, 0.00293566/step, 0.0510478 hours remaining, 208.769531 MB of memory in use. ENERGY: 437400 711.1455 2051.3665 2002.0972 122.7606 -206059.1270 17825.2997 108.7693 0.0000 34335.8722 -148901.8161 299.8637 -183237.6882 -148798.6052 299.9765 -43.5625 -12.7793 558026.7355 -21.1011 -21.2304 PRESSURE: 437440 -66.1574 -16.4683 -32.9764 -66.3574 130.498 -17.1508 -57.9542 -38.0325 81.3024 GPRESSURE: 437440 -60.4957 -43.9707 -121.676 -92.7958 179.197 0.758623 -40.09 -52.0343 132.238 PRESSAVG: 437440 -129.867 44.5675 -75.2945 -28.2073 114.893 39.816 -91.9185 5.64421 -4.79158 GPRESSAVG: 437440 -124.877 36.3828 -79.3969 -26.3172 113.85 43.2685 -90.0541 -2.777 -7.68598 TIMING: 437440 CPU: 1323.48, 0.00292069/step Wall: 1323.48, 0.00292069/step, 0.050755 hours remaining, 208.769531 MB of memory in use. ENERGY: 437440 722.9223 2027.3137 1970.5107 118.5545 -205832.8479 17746.1995 103.8534 0.0000 34194.4428 -148949.0510 298.6286 -183143.4938 -148851.3598 298.7777 48.5476 83.6467 556582.0521 -6.5884 -6.2375 PRESSURE: 437480 29.171 -23.3155 82.8708 -46.5788 -71.0511 -105.296 99.6467 -143.894 -22.7767 GPRESSURE: 437480 19.9639 -11.7955 72.7174 -101.417 -20.1536 -103.754 110.864 -221.306 30.5955 PRESSAVG: 437480 -10.2112 -68.3309 -69.9804 -106.006 -24.1923 -18.6196 -72.3594 -44.3444 -1.31415 GPRESSAVG: 437480 -7.35063 -56.7416 -64.7435 -117.632 -26.3668 -12.2708 -78.534 -44.9971 -2.3933 TIMING: 437480 CPU: 1323.6, 0.00291691/step Wall: 1323.6, 0.00291691/step, 0.0506571 hours remaining, 208.769531 MB of memory in use. ENERGY: 437480 738.9863 2040.1885 2019.3754 117.7863 -206077.5960 17701.4765 101.9484 0.0000 34414.7558 -148943.0788 300.5526 -183357.8346 -148841.9655 298.3964 -21.5523 10.1353 555684.4710 -11.9059 -12.0369 PRESSURE: 437520 -58.4828 -6.03759 63.0288 -30.1679 -73.018 121.854 -37.7553 -45.1202 -67.4293 GPRESSURE: 437520 -15.8876 30.2713 -64.6933 -57.918 -48.3888 145.761 45.5716 -54.421 -11.8002 PRESSAVG: 437520 -70.4268 -138.967 40.288 -150.363 155.225 9.01341 1.61772 -81.2709 21.6509 GPRESSAVG: 437520 -74.4101 -151.901 33.2043 -139.961 153.711 4.12047 4.15704 -79.0233 28.0444 TIMING: 437520 CPU: 1323.71, 0.00292494/step Wall: 1323.71, 0.00292494/step, 0.0507639 hours remaining, 208.769531 MB of memory in use. ENERGY: 437520 733.9821 2078.7430 1987.7914 122.0494 -205606.6422 17615.7133 112.5997 0.0000 34022.6222 -148933.1411 297.1280 -182955.7633 -148835.8259 298.3581 -66.3101 -25.3589 556069.4849 35.4829 35.7819 PRESSURE: 437560 -210.501 44.1326 -7.81824 -9.29013 -99.4052 200.982 -146.734 34.4811 -53.6968 GPRESSURE: 437560 -152.43 -0.384328 -8.32406 -3.97408 -59.5928 272.402 -93.1644 -80.9222 -55.8038 PRESSAVG: 437560 88.5251 29.3331 0.330937 -11.5814 17.1801 125.301 -118.011 -57.4416 -3.43994 GPRESSAVG: 437560 85.7831 35.3928 2.045 -15.8508 23.7068 122.708 -113.839 -54.6441 -5.76758 TIMING: 437560 CPU: 1323.83, 0.00293431/step Wall: 1323.83, 0.00293431/step, 0.050894 hours remaining, 208.769531 MB of memory in use. ENERGY: 437560 703.5785 2112.4857 1998.5928 107.3085 -205802.3205 17572.5132 112.2870 0.0000 34310.0177 -148885.5371 299.6379 -183195.5548 -148794.5181 298.8982 -121.2008 -89.2754 556324.0746 34.0884 34.5741 PRESSURE: 437600 91.0836 2.59688 255.967 -91.8706 -99.5656 167.138 0.233448 -11.7904 -142.187 GPRESSURE: 437600 84.498 106.739 268.189 -106.964 -30.9542 146.497 -70.0645 -30.7438 -110.106 PRESSAVG: 437600 8.19471 100.588 146.727 24.661 -55.5469 221.758 -60.6154 50.1148 107.042 GPRESSAVG: 437600 1.66594 89.5342 146.816 29.31 -51.0263 213.191 -65.9049 55.316 107.569 TIMING: 437600 CPU: 1323.95, 0.00290007/step Wall: 1323.95, 0.00290007/step, 0.0502679 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 437600 706.5076 2034.9947 2005.2665 120.8577 -205790.1041 17688.3384 115.7913 0.0000 34266.6942 -148851.6536 299.2596 -183118.3478 -148763.9905 300.1709 -50.2229 -18.8539 556565.2672 19.8967 19.4030 PRESSURE: 437640 60.1158 98.811 130.151 45.1061 4.92548 136.896 -90.278 40.5669 133.282 GPRESSURE: 437640 119.4 145.127 207.049 -5.69924 6.99056 269.248 -122.424 -43.286 172.052 PRESSAVG: 437640 49.1078 35.119 248.985 -38.2752 -52.9285 134.526 -1.96162 -13.3475 32.2376 GPRESSAVG: 437640 55.3148 49.4441 246.731 -48.3065 -61.8639 144.274 3.07783 -17.1111 35.1151 TIMING: 437640 CPU: 1324.06, 0.00288924/step Wall: 1324.06, 0.00288924/step, 0.050048 hours remaining, 208.769531 MB of memory in use. ENERGY: 437640 715.6167 2083.8607 1988.7814 110.8099 -206056.3027 17875.6903 122.7024 0.0000 34229.6702 -148929.1710 298.9362 -183158.8413 -148832.2753 299.5564 66.1078 99.4810 556911.9686 9.4723 9.5220 PRESSURE: 437680 -244.314 -137.023 64.7845 -228.694 -158.116 -25.1181 -52.1779 -133.894 -203.685 GPRESSURE: 437680 -243.458 -58.1843 20.3336 -197.02 -79.4174 8.8161 45.4307 -137.756 -182.155 PRESSAVG: 437680 -159.064 43.2477 94.8149 -25.6889 2.77909 58.7222 -65.7023 -19.5553 149.195 GPRESSAVG: 437680 -163.714 43.8362 97.2318 -27.6627 8.7893 56.0757 -69.1381 -17.2353 146.31 TIMING: 437680 CPU: 1324.18, 0.00291747/step Wall: 1324.18, 0.00291747/step, 0.0505047 hours remaining, 208.769531 MB of memory in use. ENERGY: 437680 702.8757 1996.8787 2003.4668 111.7682 -205477.9512 17404.9003 120.3162 0.0000 34168.5870 -148969.1582 298.4028 -183137.7452 -148871.7930 298.2970 -202.0384 -168.3434 558231.1990 -2.3633 -2.8714 PRESSURE: 437720 -153.756 259.46 -331.759 191.707 -189.141 29.0844 -291.532 -67.4085 -100.116 GPRESSURE: 437720 -139.495 232.479 -235.337 187.208 -167.795 -11.2543 -301.723 -24.2566 -39.8765 PRESSAVG: 437720 -2.79242 82.7624 -36.0851 -5.40458 -32.3123 43.0725 -81.7445 -88.8006 37.6382 GPRESSAVG: 437720 -0.119029 74.8329 -35.9131 5.61935 -33.8704 39.9444 -83.3401 -96.1304 38.8393 TIMING: 437720 CPU: 1324.29, 0.0028832/step Wall: 1324.29, 0.0028832/step, 0.0498793 hours remaining, 208.769531 MB of memory in use. ENERGY: 437720 731.3759 2023.4047 1971.1710 116.3551 -205825.3945 17582.0160 109.8345 0.0000 34445.2961 -148845.9412 300.8193 -183291.2373 -148748.2404 299.5904 -147.6713 -115.7223 558167.1278 0.8445 1.6166 PRESSURE: 437760 -86.887 -173.554 -119.277 -210.537 115 -49.3574 -7.35649 -92.2269 -114.714 GPRESSURE: 437760 -16.6317 -178.96 -95.2808 -207.233 106.067 -135.7 -26.8214 -20.6529 -65.584 PRESSAVG: 437760 56.024 16.9622 -205.891 -26.5857 35.4138 15.0426 -115.545 -39.552 32.8684 GPRESSAVG: 437760 62.7105 19.7696 -203.204 -32.8781 30.5051 17.6544 -110.123 -37.5513 31.6571 TIMING: 437760 CPU: 1324.41, 0.00291843/step Wall: 1324.41, 0.00291843/step, 0.0504564 hours remaining, 208.769531 MB of memory in use. ENERGY: 437760 751.9670 2107.7611 1959.4560 127.4439 -205949.3936 17824.1132 109.6597 0.0000 34107.2824 -148961.7103 297.8674 -183068.9927 -148869.0255 299.3892 -28.8670 7.9505 557913.6287 41.4354 41.6242 PRESSURE: 437800 -171.301 50.0248 50.0056 43.8249 -215.406 25.7682 70.7786 25.6966 -23.4244 GPRESSURE: 437800 -125.187 27.9909 24.2049 -16.3013 -166.94 -53.6614 59.4092 16.9456 -5.90941 PRESSAVG: 437800 46.4896 -30.3646 -90.1486 -58.0152 -60.3098 47.678 -14.8688 15.5061 -3.70988 GPRESSAVG: 437800 41.0633 -38.1268 -96.752 -53.2759 -55.7901 37.6583 -22.1981 12.9296 -3.79462 TIMING: 437800 CPU: 1324.53, 0.00293667/step Wall: 1324.53, 0.00293667/step, 0.0507392 hours remaining, 208.769531 MB of memory in use. ENERGY: 437800 714.3393 2055.7371 1974.4081 111.6664 -205871.1035 17668.9862 110.1051 0.0000 34192.0737 -149043.7876 298.6079 -183235.8613 -148948.1924 299.0837 -136.7105 -99.3456 558047.0877 -5.8433 -6.1738 PRESSURE: 437840 7.46762 -54.2238 -65.8789 -35.7027 95.8675 -67.1338 -178.901 -117.672 -367.035 GPRESSURE: 437840 42.6714 -125.549 -29.6793 11.4497 116.446 -46.1594 -133.656 -170.29 -327.232 PRESSAVG: 437840 34.9574 -50.697 -49.5646 -38.3435 -26.6412 -40.4054 -105.106 -51.8298 2.90384 GPRESSAVG: 437840 36.8925 -41.9643 -45.4951 -36.1745 -30.6283 -32.1955 -95.4964 -51.5675 4.83984 TIMING: 437840 CPU: 1324.64, 0.00290566/step Wall: 1324.64, 0.00290566/step, 0.0501711 hours remaining, 208.769531 MB of memory in use. ENERGY: 437840 697.3014 2074.1369 1970.0972 98.0573 -206248.1520 17741.4396 107.1889 0.0000 34380.2020 -149179.7286 300.2509 -183559.9307 -149091.5419 298.8960 -87.9000 -56.0382 557704.1790 3.7400 3.7013 PRESSURE: 437880 -171.065 20.0516 181.711 -20.7925 -105.499 133.787 -33.5871 135.299 -95.6683 GPRESSURE: 437880 -88.8394 10.1819 72.216 52.6303 -65.5399 133.551 48.4052 104.647 -114.383 PRESSAVG: 437880 -92.5999 25.2486 129.388 22.3293 151.89 240.771 -41.0949 202.944 -100.112 GPRESSAVG: 437880 -93.4996 25.6168 130.218 25.1332 156.968 240.87 -44.32 209.858 -103.018 TIMING: 437880 CPU: 1324.76, 0.0029147/step Wall: 1324.76, 0.0029147/step, 0.0502947 hours remaining, 208.769531 MB of memory in use. ENERGY: 437880 734.8910 2071.4634 1966.2528 102.9192 -206529.4790 17960.2508 109.1828 0.0000 34433.5833 -149150.9356 300.7170 -183584.5190 -149059.9489 299.5752 -124.0772 -89.5876 556771.6139 -13.6074 -13.1832 PRESSURE: 437920 -148.345 90.2764 -116.368 47.6192 -279.065 115.312 -267.184 139.102 8.74851 GPRESSURE: 437920 -141.397 166.773 -60.3228 77.6564 -236.955 134.391 -301.235 103.053 49.2196 PRESSAVG: 437920 -113.71 127.68 148.159 72.9083 30.1616 35.1345 -54.4056 61.4466 166.833 GPRESSAVG: 437920 -112.255 124.231 146.667 67.3014 31.1116 40.9514 -57.6103 58.0495 163.356 TIMING: 437920 CPU: 1324.88, 0.00291982/step Wall: 1324.88, 0.00291982/step, 0.0503507 hours remaining, 208.769531 MB of memory in use. ENERGY: 437920 711.2984 2062.0374 1967.9263 122.5416 -205891.7051 17635.9717 116.1511 0.0000 34165.8543 -149109.9242 298.3789 -183275.7785 -149012.9552 299.5803 -139.5537 -109.7109 556679.4591 27.7616 27.4041 PRESSURE: 437960 -148.317 107.55 -19.1865 96.636 184.98 30.8854 -27.9997 109.061 -60.0471 GPRESSURE: 437960 -114.367 29.4245 -26.5938 136.644 215.41 85.7687 1.74672 121.555 -18.7184 PRESSAVG: 437960 -64.4931 39.7779 -39.4178 20.8865 24.7529 158.273 -121.413 206.459 74.4225 GPRESSAVG: 437960 -57.205 34.7627 -33.4169 35.6007 22.5784 155.937 -121.734 211.42 69.8603 TIMING: 437960 CPU: 1324.99, 0.00288165/step Wall: 1324.99, 0.00288165/step, 0.0496604 hours remaining, 208.769531 MB of memory in use. ENERGY: 437960 724.1348 2065.3639 1985.8702 122.7004 -206555.6957 18085.0030 122.7544 0.0000 34326.4100 -149123.4591 299.7811 -183449.8691 -149023.1041 298.2079 -7.7946 27.4415 556506.2607 11.5608 11.7446 PRESSURE: 438000 -51.9074 -24.5057 -57.7797 -63.8008 -56.5442 155.85 89.8173 189.817 -98.1709 GPRESSURE: 438000 -53.5359 -25.1334 -111.209 -94.1658 -12.3251 158.345 197.306 164.075 -56.3217 PRESSAVG: 438000 -82.4115 74.7002 -114.237 49.9091 86.1907 66.2147 -34.5444 115.419 33.2513 GPRESSAVG: 438000 -91.0778 76.6965 -119.745 36.116 89.1866 54.5268 -30.9982 108.624 39.0783 TIMING: 438000 CPU: 1325.11, 0.00295066/step Wall: 1325.11, 0.00295065/step, 0.0508168 hours remaining, 208.769531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 438000 745.3291 2068.3090 1929.6930 109.3154 -206137.6939 17777.9259 124.9767 0.0000 34276.8041 -149105.3407 299.3479 -183382.1448 -149013.1342 299.5303 -68.8741 -40.7276 557074.7926 12.3435 12.3957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 438000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 438000 WRITING COORDINATES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 438000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 438040 127.626 69.3751 -113.952 2.04593 -109.997 -122.383 133.485 -53.0536 8.13639 GPRESSURE: 438040 188.536 106.244 -135.298 -19.5358 -91.158 -170.765 87.825 -17.3799 40.2736 PRESSAVG: 438040 0.118121 25.2845 -218.321 -33.626 11.4427 -172.136 -14.4002 -99.5649 2.51865 GPRESSAVG: 438040 2.27125 28.3967 -218.927 -36.3981 7.41189 -153.329 -15.8368 -107.786 4.83776 TIMING: 438040 CPU: 1325.27, 0.00397533/step Wall: 1325.27, 0.00397533/step, 0.0684198 hours remaining, 208.894531 MB of memory in use. ENERGY: 438040 732.4940 2056.5613 1990.0527 117.9440 -206180.3010 17801.7869 108.4599 0.0000 34308.5715 -149064.4306 299.6253 -183373.0022 -148968.3603 300.1266 8.5886 45.8839 556429.8973 4.6932 4.8403 PRESSURE: 438080 136.698 -226.136 50.6584 -304.769 38.8935 -178 197.382 -183.026 -67.6572 GPRESSURE: 438080 112.222 -203.401 70.6089 -269.779 142.116 -248.619 286.688 -155.243 -50.8081 PRESSAVG: 438080 116.433 -50.023 -82.8415 -126.484 29.8416 -70.8944 120.873 -39.4611 8.69142 GPRESSAVG: 438080 115.735 -57.5819 -79.6474 -117.506 30.9009 -82.6241 118.94 -30.5904 9.42763 TIMING: 438080 CPU: 1325.39, 0.00293127/step Wall: 1325.39, 0.00293127/step, 0.0504178 hours remaining, 208.894531 MB of memory in use. ENERGY: 438080 735.2039 2134.1521 1981.9585 104.8610 -206486.1180 17949.7250 110.3814 0.0000 34389.9108 -149079.9253 300.3356 -183469.8361 -148983.2429 300.2470 35.9781 67.8436 556651.1376 51.6554 52.0210 PRESSURE: 438120 -258.127 29.3413 -96.6171 -69.4434 -213.492 -181.446 -56.9157 -234.652 -157.291 GPRESSURE: 438120 -219.983 128.359 -148.13 -68.1737 -131.745 -185.401 -2.36476 -279.98 -163.742 PRESSAVG: 438120 -16.0933 0.249769 -88.1713 -96.4716 -79.837 -53.658 17.5281 -83.9668 43.5046 GPRESSAVG: 438120 -15.3235 10.7376 -92.1954 -110.95 -81.3665 -51.6027 22.7202 -85.812 43.8723 TIMING: 438120 CPU: 1325.5, 0.00293302/step Wall: 1325.5, 0.00293302/step, 0.0504154 hours remaining, 208.894531 MB of memory in use. ENERGY: 438120 752.3795 2054.0430 1964.8864 107.8301 -205941.2125 17518.5111 114.9719 0.0000 34405.6592 -149022.9311 300.4732 -183428.5903 -148925.9668 299.8987 -209.6367 -171.8235 558187.6476 -17.4752 -17.6059 PRESSURE: 438160 -199.97 -34.8038 -92.0722 -79.8426 -52.0128 -122.181 -155.333 -135.666 -22.2384 GPRESSURE: 438160 -184.721 -64.0898 -75.0438 -92.1203 77.1902 -117.181 -143.99 -144.802 -57.0269 PRESSAVG: 438160 -42.595 33.9443 11.5088 -39.5783 132.719 -160.009 -2.89692 -212.18 -40.0178 GPRESSAVG: 438160 -47.997 37.7502 14.0456 -41.9257 137.929 -153.392 -4.45671 -208.333 -39.2771 TIMING: 438160 CPU: 1325.62, 0.00294963/step Wall: 1325.62, 0.00294963/step, 0.050668 hours remaining, 208.894531 MB of memory in use. ENERGY: 438160 761.4063 2051.8056 1976.2047 105.3878 -206148.1017 17706.4579 112.7028 0.0000 34365.1250 -149069.0116 300.1192 -183434.1366 -148978.9614 298.9758 -91.4069 -54.8527 557382.8542 16.7021 16.8849 PRESSURE: 438200 -497.88 -85.187 196.304 -59.9584 -409.346 -133.052 31.0552 -68.6603 -470.003 GPRESSURE: 438200 -492.937 -48.3823 307.428 -177.118 -358.728 -191.312 -37.476 33.5305 -413.421 PRESSAVG: 438200 -88.3492 -32.4754 143.36 -46.229 -1.01421 -61.2338 20.6213 -29.1795 24.1504 GPRESSAVG: 438200 -87.2328 -46.8518 145.855 -34.8415 -3.74111 -76.0571 19.1305 -22.4822 26.7039 TIMING: 438200 CPU: 1325.74, 0.00290808/step Wall: 1325.74, 0.00290809/step, 0.0499221 hours remaining, 208.894531 MB of memory in use. ENERGY: 438200 773.0098 2048.1563 1997.5354 123.2329 -205448.1080 17299.1624 123.4760 0.0000 34021.0673 -149062.4679 297.1144 -183083.5352 -148959.1703 298.8441 -459.0765 -421.6953 558409.6070 -21.7377 -21.4233 PRESSURE: 438240 -286.715 117.011 89.2257 248.307 148.943 -15.0488 -27.5908 14.2224 -107.782 GPRESSURE: 438240 -273.001 128.778 106.673 258.222 241.481 18.8581 -24.0681 -65.4625 -127.867 PRESSAVG: 438240 -69.471 -75.5814 143.489 6.81356 71.4043 -160.935 -18.3021 -107.873 -34.6971 GPRESSAVG: 438240 -71.2471 -72.8649 148.758 5.54847 67.6324 -144.65 -19.1238 -125.076 -30.5741 TIMING: 438240 CPU: 1325.85, 0.00288496/step Wall: 1325.85, 0.00288496/step, 0.0494931 hours remaining, 208.894531 MB of memory in use. ENERGY: 438240 745.5952 2074.8551 2003.8686 113.8803 -206142.3119 17709.7883 112.1312 0.0000 34381.3318 -149000.8614 300.2607 -183382.1932 -148903.8263 299.3065 -81.8513 -53.1293 557376.9125 -10.9213 -11.3963 PRESSURE: 438280 -231.864 -37.1701 -1.70011 122.009 -46.1153 -34.6651 -77.4843 -0.654993 -192.843 GPRESSURE: 438280 -169.676 -131.967 -59.5795 145.212 -4.78097 -105.047 -131.743 115.005 -200.769 PRESSAVG: 438280 -144.511 -13.8993 -96.4215 151.634 258.689 -33.5975 -176.111 -2.89964 -34.3103 GPRESSAVG: 438280 -138.216 -8.79668 -106.838 158.176 257.983 -50.0441 -170.648 6.09524 -40.0712 TIMING: 438280 CPU: 1325.97, 0.00294861/step Wall: 1325.97, 0.0029486/step, 0.0505522 hours remaining, 208.894531 MB of memory in use. ENERGY: 438280 753.9921 2029.1083 1987.2579 123.8520 -206171.7655 17774.0269 108.0226 0.0000 34414.0405 -148981.4651 300.5464 -183395.5056 -148885.0028 300.1827 -156.9408 -125.0754 557178.6634 26.6226 26.5655 PRESSURE: 438320 -68.1918 -211.087 -58.9582 -130.633 29.6385 -121.034 -143.314 -58.4332 60.8161 GPRESSURE: 438320 -66.9801 -257.369 -51.2101 -69.7268 79.4443 -248.211 -101.754 26.5319 111.549 PRESSAVG: 438320 -192.409 -34.1498 88.7978 79.2433 35.4214 -79.3493 14.1368 -30.4315 57.4606 GPRESSAVG: 438320 -195.521 -40.0155 92.1414 76.5626 37.1301 -63.5604 9.29135 -30.5525 58.263 TIMING: 438320 CPU: 1326.09, 0.00292826/step Wall: 1326.09, 0.00292826/step, 0.0501708 hours remaining, 208.894531 MB of memory in use. ENERGY: 438320 709.0202 2102.9566 1975.4717 103.4680 -205989.2576 17822.5116 105.5554 0.0000 34169.4418 -149000.8321 298.4102 -183170.2740 -148903.9942 298.9815 7.4210 41.3378 557205.2143 -33.1755 -33.3761 PRESSURE: 438360 -306.646 -99.4131 35.2825 -71.797 -311.457 -271.95 -39.612 -212.805 -109.996 GPRESSURE: 438360 -248.597 -179.718 161.359 -3.2852 -282.038 -394.519 -2.93623 -78.0268 -94.9888 PRESSAVG: 438360 -73.0338 -10.8734 100.03 43.8795 43.3078 -73.6005 19.8527 -2.82762 126.401 GPRESSAVG: 438360 -72.6328 -6.64294 96.2917 39.8442 43.2945 -74.5738 19.72 -11.8309 126.114 TIMING: 438360 CPU: 1326.21, 0.00294932/step Wall: 1326.21, 0.00294932/step, 0.0504988 hours remaining, 208.894531 MB of memory in use. ENERGY: 438360 759.1580 2072.9398 1956.0021 116.2425 -205770.0813 17383.1189 97.4069 0.0000 34297.6117 -149087.6013 299.5296 -183385.2131 -148993.5339 300.0780 -242.6995 -208.5411 556836.6800 32.2251 32.2585 PRESSURE: 438400 -343.777 -244.174 -110.474 -202.034 -167.096 16.6568 -168.411 74.7973 -461.243 GPRESSURE: 438400 -321.817 -220.562 -38.8473 -169.83 -149.152 9.24021 -156.675 -7.60022 -405.739 PRESSAVG: 438400 -119.574 -72.4798 12.2336 -43.2374 51.4321 -62.3041 -55.2598 -9.1653 -45.2015 GPRESSAVG: 438400 -122.238 -70.533 8.86341 -42.6033 49.9988 -71.3717 -43.976 -1.46072 -41.3877 TIMING: 438400 CPU: 1326.32, 0.00291124/step Wall: 1326.32, 0.00291124/step, 0.0498146 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: 438400 754.6016 2015.9318 1978.8099 114.0753 -205524.5848 17188.1853 117.1670 0.0000 34369.4000 -148986.4138 300.1565 -183355.8138 -148895.3052 299.6697 -324.0387 -292.2360 556838.3759 -37.7810 -37.8756 PRESSURE: 438440 123.43 -163.721 38.3786 -80.5296 -5.80942 -114.127 -34.0031 13.1748 -88.7772 GPRESSURE: 438440 168.804 -98.7091 -2.2947 -72.4006 6.38765 -116.621 0.180055 88.957 -35.4861 PRESSAVG: 438440 -19.795 -123.859 25.4224 -53.4245 30.4008 -15.8879 -34.3331 66.2376 -48.4015 GPRESSAVG: 438440 -20.1162 -122.67 37.8644 -52.7549 36.0502 -9.74214 -50.0069 65.9891 -53.0031 TIMING: 438440 CPU: 1326.44, 0.00288191/step Wall: 1326.44, 0.00288191/step, 0.0492807 hours remaining, 208.894531 MB of memory in use. ENERGY: 438440 733.4084 2041.2002 1978.4728 115.8419 -206021.0210 17728.7139 120.5481 0.0000 34411.9304 -148890.9054 300.5279 -183302.8358 -148803.7750 299.8847 9.6146 46.5684 556091.0022 -12.5986 -12.3564 PRESSURE: 438480 256.587 -84.8621 -2.37095 -46.2889 20.1865 0.448045 1.8075 106.952 281.204 GPRESSURE: 438480 276.911 -106.197 -19.2476 -49.1922 63.2421 19.7407 22.69 209.701 324.565 PRESSAVG: 438480 100.237 -90.6063 85.554 -30.8799 -67.7289 -59.2389 54.9631 83.1845 0.956236 GPRESSAVG: 438480 103.201 -91.372 77.3066 -27.7201 -71.7077 -61.6436 56.7259 86.098 2.24134 TIMING: 438480 CPU: 1326.56, 0.00291381/step Wall: 1326.56, 0.00291382/step, 0.0497939 hours remaining, 208.894531 MB of memory in use. ENERGY: 438480 732.6275 2075.2109 2002.2317 109.6951 -206267.0865 17972.6093 115.5026 0.0000 34332.2641 -148926.9453 299.8322 -183259.2093 -148830.4898 299.1045 185.9925 221.5726 554740.4545 11.1548 11.2449 PRESSURE: 438520 -79.6079 -223.47 -10.0834 -197.858 -133.047 75.4614 -23.4755 152.708 -167.646 GPRESSURE: 438520 -72.978 -233.954 -116.961 -179.053 -25.5267 29.1061 88.8351 133.483 -175.353 PRESSAVG: 438520 -97.312 -103.183 26.8902 -76.302 79.9183 -34.0321 16.7716 32.0875 10.6916 GPRESSAVG: 438520 -94.3179 -110.708 23.4933 -78.067 78.3918 -32.5141 23.7662 33.3276 9.00452 TIMING: 438520 CPU: 1326.67, 0.00291138/step Wall: 1326.67, 0.00291138/step, 0.0497199 hours remaining, 208.894531 MB of memory in use. ENERGY: 438520 724.2640 2044.3886 1972.1579 120.0261 -205717.4660 17558.4052 114.9426 0.0000 34301.1270 -148882.1547 299.5603 -183183.2817 -148787.4906 300.0114 -126.7669 -91.2860 555197.2337 -2.2340 -2.3072 PRESSURE: 438560 -54.4011 -90.3749 151.996 -81.2748 39.031 -50.9097 86.7362 50.1895 -159.431 GPRESSURE: 438560 24.0227 -168.244 152.786 -6.76866 29.2212 -64.8294 109.683 35.0864 -117.92 PRESSAVG: 438560 -45.2696 -152.596 91.3709 -132.356 27.5825 -56.8626 44.9869 29.1916 -21.2528 GPRESSAVG: 438560 -48.2553 -155.235 89.1393 -129.568 26.2192 -62.3439 50.0929 22.3264 -17.1334 TIMING: 438560 CPU: 1326.79, 0.00291/step Wall: 1326.79, 0.00291/step, 0.049664 hours remaining, 208.894531 MB of memory in use. ENERGY: 438560 721.1704 2025.0273 1995.6272 112.3493 -205677.4726 17540.6605 121.3012 0.0000 34250.1200 -148911.2168 299.1148 -183161.3368 -148810.1537 299.6311 -58.2670 -21.5585 555470.0698 -12.9800 -13.0565 PRESSURE: 438600 12.2752 56.4963 -70.0863 22.8174 186.042 -137.204 -103.008 -42.4064 205.953 GPRESSURE: 438600 47.7023 16.2615 -87.9438 99.5948 184.677 -130.198 -68.8539 -73.2791 266.374 PRESSAVG: 438600 -53.2691 -9.73248 -17.4332 -32.9059 52.4528 -146.03 -66.9711 -34.9636 83.7519 GPRESSAVG: 438600 -54.7186 -8.34713 -14.6112 -39.3232 57.0966 -140.499 -69.2451 -32.4722 81.9931 TIMING: 438600 CPU: 1326.9, 0.00290686/step Wall: 1326.9, 0.00290686/step, 0.0495781 hours remaining, 208.894531 MB of memory in use. ENERGY: 438600 726.6713 2073.6264 1978.6677 110.8853 -205946.2777 17861.6575 123.7647 0.0000 34182.3125 -148888.6923 298.5226 -183071.0047 -148801.1717 299.0917 134.7568 166.2512 554815.0919 27.6452 28.1237 PRESSURE: 438640 -246.514 -14.3571 -29.8501 -18.6287 127.562 39.3254 -131.129 96.5158 56.486 GPRESSURE: 438640 -195.07 2.0282 10.6789 2.09946 169.791 171.439 -109.357 23.431 67.1615 PRESSAVG: 438640 25.7618 -49.0394 77.1657 -68.4419 -44.0848 -88.3012 18.1881 -20.2097 32.346 GPRESSAVG: 438640 25.6149 -41.6902 81.95 -69.4542 -44.6315 -91.0919 14.4293 -20.1392 32.5004 TIMING: 438640 CPU: 1327.02, 0.00288751/step Wall: 1327.02, 0.00288751/step, 0.0492159 hours remaining, 208.894531 MB of memory in use. ENERGY: 438640 729.7905 2072.5040 1998.0422 114.8668 -206038.9178 17707.0546 111.2314 0.0000 34472.0342 -148833.3940 301.0528 -183305.4282 -148740.2952 299.5925 -20.8221 13.9608 554706.6299 4.6743 4.4946 PRESSURE: 438680 441.325 -50.2316 341.086 -41.5141 40.7799 -7.4763 276.327 84.1245 89.3039 GPRESSURE: 438680 435.945 -42.9694 374.015 -49.185 19.1061 -0.491157 227.707 189.641 218.931 PRESSAVG: 438680 12.3407 -60.2064 177.994 -54.5325 -48.4478 55.2506 71.7909 134.102 -10.9967 GPRESSAVG: 438680 14.6529 -60.0702 177.532 -55.0129 -50.8384 55.2314 67.1238 131.356 -9.87783 TIMING: 438680 CPU: 1327.14, 0.00292741/step Wall: 1327.14, 0.00292741/step, 0.0498636 hours remaining, 208.894531 MB of memory in use. ENERGY: 438680 715.6333 2108.5153 1953.5408 120.1326 -206210.0078 18029.9481 116.2358 0.0000 34307.3172 -148858.6847 299.6143 -183166.0019 -148766.4979 300.3848 190.4696 224.6608 554981.6110 -15.7013 -15.3544 PRESSURE: 438720 109.249 67.3545 153.323 48.8516 153.992 135.086 169.619 154.283 142.124 GPRESSURE: 438720 217.193 83.806 180.524 87.4654 159.747 71.9736 164.593 176.5 129.326 PRESSAVG: 438720 80.4811 -0.909141 165.24 0.876795 12.603 88.9599 159.31 147.072 39.9666 GPRESSAVG: 438720 81.6557 -10.6691 165.73 0.403743 11.4028 87.3704 160.167 152.484 38.3204 TIMING: 438720 CPU: 1327.25, 0.00290857/step Wall: 1327.25, 0.00290857/step, 0.0495103 hours remaining, 208.894531 MB of memory in use. ENERGY: 438720 723.4326 2099.8215 1974.6669 110.1996 -206053.2688 17886.6883 121.9480 0.0000 34289.2211 -148847.2908 299.4563 -183136.5119 -148756.0696 299.2742 135.1217 168.7552 555163.8105 44.3503 43.7929 PRESSURE: 438760 0.801483 95.7483 -178.627 122.515 -220.699 2.47272 -152.911 -67.3799 -14.7004 GPRESSURE: 438760 -13.7318 149.911 -160.833 39.9079 -187.219 182.95 -159.956 -60.9178 64.1784 PRESSAVG: 438760 -3.97918 -30.0533 97.834 -28.5549 -157.44 214.665 111.982 186.761 40.6299 GPRESSAVG: 438760 -2.43573 -15.9737 93.7081 -36.2708 -154.781 222.419 118.502 185.159 37.175 TIMING: 438760 CPU: 1327.37, 0.00292845/step Wall: 1327.37, 0.00292845/step, 0.0498161 hours remaining, 208.894531 MB of memory in use. ENERGY: 438760 720.9795 2159.5105 1964.3805 116.1146 -205921.1093 17657.7733 122.6843 0.0000 34308.0087 -148871.6579 299.6204 -183179.6665 -148773.1024 299.0736 -78.1994 -45.5907 555699.3337 -40.2629 -40.0139 PRESSURE: 438800 -104.536 -82.9604 -80.3729 -24.6794 -5.7127 159.124 -17.2408 70.5848 -170.373 GPRESSURE: 438800 -12.3286 -150.254 -80.5568 46.3591 3.27824 184.449 -21.2282 4.37819 -181.135 PRESSAVG: 438800 122.176 -103.929 -97.4837 -52.152 -29.0156 143.923 -42.1747 69.9023 -76.4369 GPRESSAVG: 438800 119.536 -106.549 -96.4005 -45.4944 -31.6774 135.201 -48.7738 75.6895 -70.9514 TIMING: 438800 CPU: 1327.49, 0.00292804/step Wall: 1327.49, 0.00292804/step, 0.0497767 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: 438800 673.7707 2156.2236 1991.0966 126.7995 -205473.8629 17418.2930 131.1886 0.0000 34069.4528 -148907.0380 297.5370 -182976.4908 -148815.3197 300.0153 -93.5408 -63.3950 555932.9968 5.5745 5.6357 PRESSURE: 438840 92.8456 108.578 -59.6991 128.875 -131.985 -52.5316 -41.9336 -212.143 -262.68 GPRESSURE: 438840 115.775 91.0444 -108.879 14.6255 -103.052 -84.6775 53.6271 -199.613 -221.465 PRESSAVG: 438840 65.3452 26.9322 -155.654 71.3067 4.49741 152.551 -126.31 20.5716 -19.8812 GPRESSAVG: 438840 68.1505 29.1014 -155.898 63.815 3.6005 150.22 -118.189 21.2703 -21.7341 TIMING: 438840 CPU: 1327.6, 0.00289538/step Wall: 1327.6, 0.00289538/step, 0.0491892 hours remaining, 209.097656 MB of memory in use. ENERGY: 438840 691.7020 2057.8686 1984.9986 110.8886 -205791.2711 17480.5798 118.0933 0.0000 34404.2743 -148942.8660 300.4611 -183347.1402 -148844.3438 299.3076 -100.6065 -69.5807 555149.1263 16.6538 16.6723 PRESSURE: 438880 -84.104 -63.1443 17.0052 -98.6418 63.5627 15.2093 -1.56176 -118.842 4.54708 GPRESSURE: 438880 17.0765 -49.5053 60.7023 15.3721 81.4748 -29.2469 6.08116 -116.016 -1.99802 PRESSAVG: 438880 -25.3423 -0.0293843 -36.1284 -4.51495 6.09741 45.5634 -4.1059 -104.192 3.27026 GPRESSAVG: 438880 -30.2143 -5.84681 -30.0485 -0.114473 11.2673 44.3806 -7.4171 -105.149 4.20754 TIMING: 438880 CPU: 1327.72, 0.00290538/step Wall: 1327.72, 0.00290538/step, 0.0493269 hours remaining, 209.097656 MB of memory in use. ENERGY: 438880 754.5996 2082.0528 1997.3078 105.7371 -205994.2193 17784.2882 114.1501 0.0000 34272.7342 -148883.3495 299.3123 -183156.0837 -148793.1184 299.3390 -5.3314 32.1844 555161.6218 -5.3249 -4.9131 PRESSURE: 438920 303.04 -1.59252 -117.654 -130.513 26.6071 85.6444 -129.192 93.1453 -195.739 GPRESSURE: 438920 317.14 -31.6377 -99.4302 -98.3435 66.3384 109.292 -54.2062 100.47 -150.827 PRESSAVG: 438920 131.281 106.051 -29.2273 22.2517 62.503 19.4042 -61.4881 -34.1797 -166.825 GPRESSAVG: 438920 131.904 111.228 -26.4947 25.7056 63.3027 32.6657 -72.9976 -43.1058 -167.141 TIMING: 438920 CPU: 1327.84, 0.00289389/step Wall: 1327.84, 0.00289389/step, 0.0490997 hours remaining, 209.097656 MB of memory in use. ENERGY: 438920 732.9424 2078.8707 2010.7281 104.9568 -206489.7367 17987.1815 113.6673 0.0000 34541.1481 -148920.2418 301.6564 -183461.3899 -148818.8736 300.8388 44.6360 77.5503 554296.1831 8.9866 9.3553 PRESSURE: 438960 123.46 165.224 1.40285 34.1614 -246.686 -132.505 -49.2043 -84.2415 -133.064 GPRESSURE: 438960 209.772 157.351 22.2383 36.4048 -237.592 -87.8854 -48.0297 -176.832 -113.177 PRESSAVG: 438960 139.88 55.693 86.4316 -88.7529 -4.79146 64.8791 56.4898 101.069 -152.642 GPRESSAVG: 438960 140.16 50.3735 91.5188 -91.1652 -12.8736 70.8059 54.4309 104.559 -146.324 TIMING: 438960 CPU: 1327.95, 0.00289504/step Wall: 1327.95, 0.00289504/step, 0.049087 hours remaining, 209.097656 MB of memory in use. ENERGY: 438960 699.6210 2075.1941 1980.9657 113.8863 -206203.7767 17797.2603 129.9721 0.0000 34502.3171 -148904.5601 301.3173 -183406.8771 -148807.2894 300.4723 -85.4303 -46.9990 555604.1709 -5.8512 -6.3458 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 439000 WRITING COORDINATES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 439000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 439000 281.85 -17.031 -38.2174 -136.708 46.3934 -39.1523 -76.8135 -40.9482 -211.038 GPRESSURE: 439000 257.118 -1.7012 14.5144 -41.9284 78.7254 -30.3415 -93.5741 -42.7798 -118.872 PRESSAVG: 439000 115.067 63.9564 -63.772 -53.8057 22.989 77.6086 -114.876 108.868 -162.214 GPRESSAVG: 439000 116.711 66.1619 -69.8908 -45.9388 28.9074 72.5097 -102.678 108.291 -170.018 TIMING: 439000 CPU: 1328.24, 0.00714725/step Wall: 1328.24, 0.00714725/step, 0.121106 hours remaining, 209.097656 MB of memory in use. ENERGY: 439000 739.4283 2086.9141 1957.4504 108.8579 -206204.8331 17913.5624 121.7901 0.0000 34354.0832 -148922.7466 300.0228 -183276.8298 -148826.5247 299.9454 39.0684 72.3239 555970.1032 -8.0527 -8.1333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 439000 PRESSURE: 439040 -90.5798 5.25818 -3.47991 -4.63063 232.583 -81.0345 18.1532 -54.1631 11.5679 GPRESSURE: 439040 -84.6815 28.2178 12.3154 -53.0417 277.963 -61.1381 26.9707 -28.1411 64.0783 PRESSAVG: 439040 57.4842 66.0467 0.724975 -12.7329 3.97532 -51.6104 0.132972 -40.5448 -126.875 GPRESSAVG: 439040 52.237 70.5281 -1.26725 -19.1602 -0.405937 -58.97 -6.01881 -41.1555 -118.393 TIMING: 439040 CPU: 1328.44, 0.00502992/step Wall: 1328.44, 0.00502992/step, 0.0851733 hours remaining, 209.097656 MB of memory in use. ENERGY: 439040 750.8598 1961.0179 1988.7553 106.9860 -205868.4264 17741.2747 113.3999 0.0000 34272.1968 -148933.9360 299.3076 -183206.1328 -148837.4472 299.3342 51.1903 85.7866 556255.3663 -21.8053 -22.1872 PRESSURE: 439080 247.083 -55.1559 -154.634 -19.7009 -103.32 -30.0192 -170.913 19.005 315.123 GPRESSURE: 439080 271.756 -20.1798 -187.636 12.4696 -37.6619 -16.0103 -155.675 85.1309 323.915 PRESSAVG: 439080 -4.99864 -85.4092 -51.4052 -66.7702 5.93922 -55.6039 -39.9516 -16.7702 -13.197 GPRESSAVG: 439080 2.84374 -86.7849 -58.8521 -68.2424 9.80642 -54.8121 -30.2481 -20.3581 -23.486 TIMING: 439080 CPU: 1328.56, 0.00295428/step Wall: 1328.56, 0.00295428/step, 0.049993 hours remaining, 209.097656 MB of memory in use. ENERGY: 439080 765.6392 2015.8621 2002.6481 113.3668 -206274.4787 18045.8405 110.8022 0.0000 34353.2022 -148867.1177 300.0151 -183220.3199 -148774.6234 299.8067 152.9624 186.0029 555780.9595 -4.0855 -3.6120 PRESSURE: 439120 -69.9391 -1.59258 38.0974 101.32 -122.79 -22.0435 -50.8343 4.51601 96.3892 GPRESSURE: 439120 -52.9664 76.4386 57.2424 119.339 -86.6722 -43.1161 -55.0042 69.3994 139.073 PRESSAVG: 439120 22.5871 18.1423 12.2207 90.392 -113.62 -69.4802 -59.4469 -38.1108 129.701 GPRESSAVG: 439120 17.3528 20.5901 17.1626 102.521 -119.511 -76.1846 -62.0262 -32.2078 140.477 TIMING: 439120 CPU: 1328.67, 0.00293324/step Wall: 1328.67, 0.00293325/step, 0.0496044 hours remaining, 209.097656 MB of memory in use. ENERGY: 439120 714.8526 2059.5054 1993.9936 112.6936 -205936.6024 17742.9801 109.9026 0.0000 34279.0894 -148923.5851 299.3678 -183202.6745 -148831.1062 299.5699 -32.1134 -0.1885 556367.1082 12.8894 12.7727 PRESSURE: 439160 -334.198 -128.328 36.6067 -90.8733 -111.713 -24.4215 -18.1876 -54.9509 -212.323 GPRESSURE: 439160 -283.454 -40.3826 -45.9989 -188.622 -111.842 -20.3003 19.4055 -40.1162 -156.685 PRESSAVG: 439160 -88.3513 -80.3842 25.3017 0.690203 -12.5389 -25.2407 -41.1919 -13.0667 74.3482 GPRESSAVG: 439160 -86.491 -85.7643 24.5886 -10.1888 -7.43831 -12.4151 -39.1335 -23.8611 68.2409 TIMING: 439160 CPU: 1328.79, 0.00290059/step Wall: 1328.79, 0.00290059/step, 0.04902 hours remaining, 209.097656 MB of memory in use. ENERGY: 439160 711.7215 2064.3742 1994.9393 113.1247 -205466.6139 17420.9853 123.2076 0.0000 34166.6105 -148871.6508 298.3855 -183038.2613 -148773.3384 299.0384 -219.4114 -183.9938 557797.0529 -8.8474 -8.5628 PRESSURE: 439200 -118.38 153.329 -22.251 191.318 -293.642 221.786 -108.447 148.026 -190.173 GPRESSURE: 439200 -75.4636 153.426 -45.3621 173.823 -257.323 242.272 -61.3919 183.04 -155.826 PRESSAVG: 439200 87.2034 -18.102 -72.5689 9.30183 -157.167 89.5054 -134.753 32.5818 -126.95 GPRESSAVG: 439200 87.7653 -16.895 -73.7169 15.6443 -155.513 87.9243 -139.332 44.3047 -128.19 TIMING: 439200 CPU: 1328.91, 0.00292325/step Wall: 1328.91, 0.00292325/step, 0.0493704 hours remaining, 209.097656 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: 439200 745.3953 2072.2598 1967.9112 122.3347 -205561.3735 17418.8632 129.5799 0.0000 34255.1959 -148849.8334 299.1591 -183105.0293 -148753.7339 298.5454 -200.7315 -162.8708 557122.4215 -65.6381 -65.3125 PRESSURE: 439240 159.938 8.65435 140.287 14.4787 10.5761 -81.2763 65.0751 -82.5405 -218.911 GPRESSURE: 439240 190.475 7.7344 120.953 16.7383 14.8983 -66.943 89.7368 -33.5531 -153.314 PRESSAVG: 439240 21.4588 -53.5266 60.4124 -25.3339 46.1717 -0.867378 -11.1241 -29.7453 -52.2668 GPRESSAVG: 439240 24.1225 -52.2769 59.6052 -27.2699 42.9797 -12.3094 -3.33988 -27.3945 -51.552 TIMING: 439240 CPU: 1329.02, 0.00290366/step Wall: 1329.02, 0.00290366/step, 0.0490073 hours remaining, 209.097656 MB of memory in use. ENERGY: 439240 761.8744 2043.8888 1988.8493 114.4406 -206034.5953 17851.2629 120.7083 0.0000 34294.7825 -148858.7887 299.5049 -183153.5711 -148770.9902 299.7082 -16.1324 17.3533 557238.8544 5.1212 5.1834 PRESSURE: 439280 -96.7152 98.0783 165.042 122.884 65.5668 154.107 89.0069 144.239 -89.6506 GPRESSURE: 439280 -108.416 219.073 129.712 67.9412 137.078 90.5882 13.0917 116.936 -59.1557 PRESSAVG: 439280 74.5544 8.75562 81.714 28.3222 78.9502 85.5569 -3.7712 63.8582 -154.356 GPRESSAVG: 439280 71.1539 3.55129 85.6711 29.9875 80.3944 86.2452 -9.6416 57.8177 -152.137 TIMING: 439280 CPU: 1329.14, 0.00292652/step Wall: 1329.14, 0.00292652/step, 0.0493607 hours remaining, 209.097656 MB of memory in use. ENERGY: 439280 745.0553 2042.7434 1971.1086 112.5992 -205938.8808 17903.2578 121.4534 0.0000 34182.6137 -148860.0494 298.5253 -183042.6631 -148763.5593 298.7623 -40.2663 -10.1646 556834.8397 -0.2837 -0.1962 PRESSURE: 439320 361.67 260.627 -16.8775 250.853 269.483 65.0292 -32.6135 162.434 4.79696 GPRESSURE: 439320 360.359 297.739 -26.5269 180.366 271.07 80.5808 1.6384 179.374 109.211 PRESSAVG: 439320 8.35583 122.175 12.2725 126.437 44.5005 90.2071 -50.347 135.643 -52.3258 GPRESSAVG: 439320 6.53613 129.508 11.7917 125.36 48.6154 92.2165 -48.9167 145.317 -56.4585 TIMING: 439320 CPU: 1329.26, 0.00290618/step Wall: 1329.26, 0.00290618/step, 0.0489853 hours remaining, 209.097656 MB of memory in use. ENERGY: 439320 736.4998 2028.7883 2000.7851 104.0152 -206218.7472 18179.4757 116.6670 0.0000 34268.6811 -148783.8350 299.2769 -183052.5161 -148680.7990 299.4965 211.9833 246.8797 556094.1065 0.1769 -0.4357 PRESSURE: 439360 -70.6669 -215.062 -118.951 -222.584 -50.4779 37.6591 -90.3766 126.115 -48.0127 GPRESSURE: 439360 -10.1646 -189.72 -84.7763 -146.928 39.8344 -9.0231 -83.1742 59.0136 -83.9852 PRESSAVG: 439360 58.7071 48.0176 -66.4052 38.3022 182.125 -106.104 -52.2524 -2.1977 -60.1986 GPRESSAVG: 439360 63.9802 46.2323 -62.1823 34.9123 177.168 -97.7605 -56.3258 -12.7955 -59.631 TIMING: 439360 CPU: 1329.37, 0.00293586/step Wall: 1329.37, 0.00293586/step, 0.049453 hours remaining, 209.097656 MB of memory in use. ENERGY: 439360 712.3252 2048.7298 1978.4342 118.8029 -205982.0220 17780.9192 118.6087 0.0000 34498.5441 -148725.6579 301.2844 -183224.2020 -148625.5195 300.5105 -56.3858 -18.1051 556788.3433 60.2110 60.5058 PRESSURE: 439400 -272.701 142.821 -80.1464 139.001 -366.35 33.5271 -50.7902 23.7153 -397.359 GPRESSURE: 439400 -283.363 104.407 -132.455 180.23 -268.999 64.4328 -68.9 3.18541 -376.92 PRESSAVG: 439400 -21.9089 87.7376 -49.9014 79.1568 72.2333 0.207379 -19.3483 49.5478 -220.261 GPRESSAVG: 439400 -20.4234 89.8949 -52.3724 80.3999 76.7073 1.5119 -18.6449 44.9909 -224.748 TIMING: 439400 CPU: 1329.49, 0.00293381/step Wall: 1329.49, 0.00293381/step, 0.0493858 hours remaining, 209.097656 MB of memory in use. ENERGY: 439400 742.3341 2025.8569 1990.9840 112.8158 -205524.0726 17303.7276 107.1743 0.0000 34499.8446 -148741.3353 301.2957 -183241.1799 -148639.5487 299.9018 -345.4699 -309.7608 557144.9744 -56.6457 -56.1546 PRESSURE: 439440 198.447 207.702 -70.5589 204.726 400.952 198.234 -107.304 26.4786 166.723 GPRESSURE: 439440 254.43 230.96 -102.025 174.55 400.236 197.1 -100.274 8.59829 203.397 PRESSAVG: 439440 -17.2904 21.8417 -46.3125 17.3871 66.4261 44.4103 -55.0502 -50.0032 -106.933 GPRESSAVG: 439440 -16.953 22.1143 -52.7912 13.2083 60.9192 26.8947 -58.2487 -36.5873 -103.086 TIMING: 439440 CPU: 1329.61, 0.00295045/step Wall: 1329.61, 0.00295046/step, 0.0496332 hours remaining, 209.097656 MB of memory in use. ENERGY: 439440 690.7552 2081.8334 1991.3496 121.9355 -205890.7681 17729.1484 107.1192 0.0000 34405.4609 -148763.1657 300.4714 -183168.6266 -148665.0950 300.2328 255.3740 286.0213 555622.9623 -19.2658 -19.7067 PRESSURE: 439480 214.656 125.566 223.222 128.605 187.526 290.991 186.827 145.971 -127.615 GPRESSURE: 439480 253.076 86.3651 215.718 140.056 273.038 233.962 222.537 206.175 -145.191 PRESSAVG: 439480 23.5221 97.3505 120.069 108.518 98.1256 209.05 83.5926 35.2083 -34.9864 GPRESSAVG: 439480 15.3786 93.9572 113.552 106.378 106.227 230.952 88.0147 26.8526 -34.9309 TIMING: 439480 CPU: 1329.73, 0.00296089/step Wall: 1329.73, 0.00296089/step, 0.0497758 hours remaining, 209.097656 MB of memory in use. ENERGY: 439480 717.1829 2133.5129 1982.7661 112.7569 -205966.9942 17756.3817 114.2109 0.0000 34312.7417 -148837.4411 299.6617 -183150.1828 -148743.4266 298.9748 91.5224 126.9740 555620.6773 28.8871 28.8915 PRESSURE: 439520 324.376 -143.554 89.0528 -95.9209 115.216 124.56 128.902 97.8705 -111.346 GPRESSURE: 439520 388.218 -53.9957 58.9232 -47.6391 158.609 85.1846 82.2444 57.0883 -110.892 PRESSAVG: 439520 24.3794 -27.0429 167.283 -14.3681 122.348 54.499 166.608 -38.2395 -164.934 GPRESSAVG: 439520 30.9356 -24.772 181.376 -12.6314 112.991 47.9969 156.914 -38.5733 -161.262 TIMING: 439520 CPU: 1329.85, 0.00294468/step Wall: 1329.85, 0.00294468/step, 0.0494706 hours remaining, 209.097656 MB of memory in use. ENERGY: 439520 721.9893 2057.5983 1979.8347 115.0706 -205774.0454 17756.9199 112.3658 0.0000 34249.1658 -148781.1010 299.1065 -183030.2668 -148677.8316 298.2957 109.4154 145.3116 556027.5630 -6.0688 -5.7784 PRESSURE: 439560 -103.541 -82.3788 24.514 -24.9983 -13.6873 -95.0952 75.0489 -5.82609 184.557 GPRESSURE: 439560 -96.7798 -90.6522 53.5874 -12.3898 41.9232 -182.236 0.390999 35.0451 227.363 PRESSAVG: 439560 155.25 -133.583 -25.1401 -72.8017 0.358278 -4.07112 9.29646 43.3617 61.7775 GPRESSAVG: 439560 154.203 -137.278 -30.1657 -72.5219 7.33835 -12.1307 19.3795 50.6942 56.1985 TIMING: 439560 CPU: 1329.96, 0.00295265/step Wall: 1329.96, 0.00295265/step, 0.0495717 hours remaining, 209.097656 MB of memory in use. ENERGY: 439560 717.9350 2054.7633 1972.0062 112.6425 -205791.5147 17576.1792 106.3573 0.0000 34423.8786 -148827.7526 300.6323 -183251.6313 -148736.4080 299.5762 22.4431 57.5022 556223.9686 72.4621 72.5801 PRESSURE: 439600 -294.128 -47.0223 -176.734 -12.3004 -92.8117 -40.6488 -142.202 84.5262 -310.561 GPRESSURE: 439600 -247.129 -66.978 -174.531 -56.9563 -35.5636 70.0463 -65.9917 20.2685 -304.644 PRESSAVG: 439600 -38.1927 -73.8871 32.4031 -22.3385 91.6444 -87.4478 81.1612 29.0876 -93.7961 GPRESSAVG: 439600 -39.9179 -76.7737 43.6092 -18.4778 88.5183 -73.9252 66.8817 19.0554 -89.3791 TIMING: 439600 CPU: 1330.08, 0.00292706/step Wall: 1330.08, 0.00292706/step, 0.0491096 hours remaining, 209.097656 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: 439600 728.8614 2106.1977 1992.7250 104.3045 -205477.7700 17373.3273 109.6717 0.0000 34232.0094 -148830.6729 298.9567 -183062.6823 -148736.2552 299.4999 -232.5001 -195.7790 557476.7900 -13.4481 -13.5929 PRESSURE: 439640 -52.2389 180.482 151.993 141.731 99.3454 -77.7903 151.557 -55.3774 307.459 GPRESSURE: 439640 -37.9684 184.276 146.116 54.6853 140.595 -65.853 202.183 -87.8452 347.65 PRESSAVG: 439640 -104.801 33.5591 -99.0486 29.1779 34.0058 -79.8194 -81.9924 -2.72582 -70.5057 GPRESSAVG: 439640 -106.707 37.1474 -112.545 21.1548 40.9652 -94.6743 -67.2136 2.38091 -75.2897 TIMING: 439640 CPU: 1330.2, 0.00294302/step Wall: 1330.2, 0.00294302/step, 0.0493446 hours remaining, 209.097656 MB of memory in use. ENERGY: 439640 737.0172 2080.5718 1970.0504 117.8102 -205951.1521 17795.6040 102.6308 0.0000 34325.4091 -148822.0586 299.7723 -183147.4677 -148730.8586 299.2896 118.1885 150.0923 556340.0399 -47.1004 -47.0104 PRESSURE: 439680 -27.3927 220.017 64.6879 125.3 233.627 -147.659 -10.8712 -170.508 -1.01969 GPRESSURE: 439680 45.1852 128.927 35.6649 176.449 206.34 -141.933 -53.0138 -195.308 57.579 PRESSAVG: 439680 -24.6639 140.782 -12.3902 65.5093 119.669 -81.3407 -49.1966 -85.6164 -35.7874 GPRESSAVG: 439680 -22.5061 138.918 -2.07592 69.5406 112.331 -78.5892 -49.481 -89.5922 -30.6036 TIMING: 439680 CPU: 1330.32, 0.00294844/step Wall: 1330.32, 0.00294843/step, 0.0494027 hours remaining, 209.097656 MB of memory in use. ENERGY: 439680 728.5641 2134.9025 1982.0452 103.8898 -205950.7135 17743.0829 102.2973 0.0000 34343.4851 -148812.4465 299.9302 -183155.9316 -148722.2149 299.4756 68.4047 103.0349 556196.6483 19.7391 19.7405 PRESSURE: 439720 -72.5782 281.548 -129.314 164.426 -82.1517 -87.5056 -246.686 -144.111 -39.8377 GPRESSURE: 439720 -56.2174 275.362 -78.5281 78.3434 -46.1059 -11.1186 -261.067 -249.962 9.63622 PRESSAVG: 439720 18.8549 122.09 -0.465396 5.7781 43.0403 -112.113 -99.5736 -166.041 53.3582 GPRESSAVG: 439720 15.462 126.561 0.295081 13.8174 47.9542 -107.977 -111.483 -163.47 50.7846 TIMING: 439720 CPU: 1330.43, 0.00293868/step Wall: 1330.43, 0.00293868/step, 0.0492066 hours remaining, 209.097656 MB of memory in use. ENERGY: 439720 737.6500 2086.1169 1970.5602 113.7304 -205507.2733 17522.7466 115.1355 0.0000 34235.6283 -148725.7052 298.9883 -182961.3336 -148623.8559 299.3959 -64.8559 -30.8957 557168.0072 38.4178 38.0669 PRESSURE: 439760 -38.4706 -26.3953 167.134 -69.6189 -62.9878 -103.858 19.3518 -45.6744 -2.9151 GPRESSURE: 439760 4.50011 -45.6371 144.718 -80.9435 -18.8328 -146.18 25.4758 -105.674 11.6418 PRESSAVG: 439760 -126.429 149.355 123.141 72.1657 15.1583 -145.297 -20.7185 -123.625 142.852 GPRESSAVG: 439760 -125.292 153.833 116.616 57.9044 15.4622 -148.896 -13.9444 -115.007 143.052 TIMING: 439760 CPU: 1330.55, 0.00295737/step Wall: 1330.55, 0.00295737/step, 0.0494866 hours remaining, 209.097656 MB of memory in use. ENERGY: 439760 724.7211 2071.3953 1994.0685 120.0464 -205805.2984 17601.7539 121.1655 0.0000 34414.5254 -148757.6223 300.5506 -183172.1476 -148655.7182 299.9770 -34.7912 -0.8970 556891.8259 10.5271 11.0742 PRESSURE: 439800 -146.125 -16.122 10.1928 -39.3808 -108.057 -280.222 -118.209 -137.739 -2.99352 GPRESSURE: 439800 -91.1497 -22.7862 25.0634 -32.2943 -137.15 -341.149 -133.325 -32.4716 65.2531 PRESSAVG: 439800 1.32196 27.8022 58.9893 -6.75202 -72.1472 -118.88 -82.2178 -27.6453 61.2006 GPRESSAVG: 439800 3.97542 18.8386 52.6291 3.13303 -79.1632 -121.144 -80.0393 -31.2306 67.2406 TIMING: 439800 CPU: 1330.67, 0.00294033/step Wall: 1330.67, 0.00294034/step, 0.0491689 hours remaining, 209.097656 MB of memory in use. ENERGY: 439800 736.5671 2049.8395 1979.6346 108.5002 -205645.5709 17667.6258 112.2141 0.0000 34179.5866 -148811.6029 298.4988 -182991.1895 -148708.3229 298.9475 -85.7251 -54.3488 556622.1749 -3.2082 -2.6491 PRESSURE: 439840 34.3916 36.3709 153.926 12.3408 -129.326 -136.034 94.0852 -7.37785 -110.939 GPRESSURE: 439840 15.3408 64.0164 152.639 -3.39793 -39.9914 -198.363 21.7541 70.7605 -91.5634 PRESSAVG: 439840 -41.6012 16.9703 51.1358 -5.41481 -135.025 -82.1914 -31.7159 54.4501 43.0361 GPRESSAVG: 439840 -42.0895 19.2922 55.7304 -9.62031 -127.323 -71.8536 -32.8457 47.3391 36.7497 TIMING: 439840 CPU: 1330.79, 0.00297112/step Wall: 1330.79, 0.00297112/step, 0.0496507 hours remaining, 209.097656 MB of memory in use. ENERGY: 439840 713.7966 2066.2413 1974.1704 105.6229 -205748.9604 17681.0144 110.8363 0.0000 34362.9162 -148734.3623 300.0999 -183097.2785 -148637.1703 299.5315 -68.6245 -38.7380 556482.0620 -44.5301 -44.2210 PRESSURE: 439880 -63.9517 70.7451 110.73 61.6511 43.5709 53.8613 54.6962 165.882 78.4545 GPRESSURE: 439880 4.17757 46.8742 83.8434 79.7432 42.7511 15.5087 15.9291 187.45 120.574 PRESSAVG: 439880 44.1797 25.6629 126.812 10.28 24.9214 -9.32903 77.5634 106.325 7.36108 GPRESSAVG: 439880 48.6231 19.9975 126.741 17.426 15.396 -17.4136 68.7578 120.763 12.0285 TIMING: 439880 CPU: 1330.91, 0.00294207/step Wall: 1330.91, 0.00294207/step, 0.0491326 hours remaining, 209.097656 MB of memory in use. ENERGY: 439880 741.4856 2074.9572 1969.3531 122.2855 -205932.3007 17795.8049 119.9356 0.0000 34391.1073 -148717.3714 300.3461 -183108.4787 -148622.9824 300.3276 19.3579 55.8341 555881.5412 25.4874 25.3492 PRESSURE: 439920 247.658 -36.0879 319.57 21.3805 16.7373 -340.265 138.86 -370.728 -9.8828 GPRESSURE: 439920 241.034 -84.509 306.778 123.769 38.2467 -274.51 54.8236 -407.393 63.9071 PRESSAVG: 439920 -0.0920036 -37.2193 139.07 -8.00111 46.4783 -144.089 19.8587 -83.1457 -39.8852 GPRESSAVG: 439920 1.86173 -31.6241 142.528 -7.00699 45.7327 -136.605 21.603 -94.4793 -40.2861 TIMING: 439920 CPU: 1331.02, 0.00295196/step Wall: 1331.02, 0.00295196/step, 0.0492649 hours remaining, 209.097656 MB of memory in use. ENERGY: 439920 753.1327 2082.4221 1981.1394 119.2176 -205823.2209 17926.7490 128.3068 0.0000 34196.7718 -148635.4817 298.6489 -182832.2535 -148541.6250 299.3130 84.8373 114.3960 556228.5235 2.1670 2.4361 PRESSURE: 439960 151.67 -172.472 216.19 -86.4509 -1.88369 -77.9468 31.6345 -206.035 320.136 GPRESSURE: 439960 170.137 -128.075 245.643 -121.558 43.0686 -76.0333 -52.7953 -159.187 363.798 PRESSAVG: 439960 13.9365 -105.465 230.739 -33.7107 -56.608 -63.3739 39.8996 -158.645 -7.76526 GPRESSAVG: 439960 9.88128 -100.863 228.348 -39.2375 -49.8248 -69.55 43.6037 -152.1 -10.9601 TIMING: 439960 CPU: 1331.14, 0.00293766/step Wall: 1331.14, 0.00293766/step, 0.0489937 hours remaining, 209.097656 MB of memory in use. ENERGY: 439960 711.6161 2040.8385 1990.5017 123.5872 -205990.1060 17970.3308 126.7512 0.0000 34386.3545 -148640.1260 300.3046 -183026.4805 -148541.4564 299.7797 156.6410 192.3347 556787.3155 -16.8122 -16.9679 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 440000 -34.0308 -85.0102 175.428 15.8611 -19.306 113.352 25.3219 -63.5626 -0.0953945 GPRESSURE: 440000 -6.94879 -77.1786 88.7122 24.9711 -15.2546 163.301 160.387 -96.322 60.5332 PRESSAVG: 440000 27.4948 -48.6531 142.657 50.8903 12.2155 13.8457 -29.0299 -153.048 -7.94915 GPRESSAVG: 440000 26.0135 -51.1467 146.77 54.0569 12.3888 10.2536 -16.9312 -151.641 -5.93087 TIMING: 440000 CPU: 1331.42, 0.00702204/step Wall: 1331.42, 0.00702204/step, 0.117034 hours remaining, 209.097656 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: 440000 739.7742 2050.6331 1979.6780 120.8427 -205905.2467 17761.9436 117.1319 0.0000 34380.3601 -148754.8831 300.2522 -183135.2431 -148655.4686 300.1573 -17.8107 12.7766 557285.8975 10.5870 10.8238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 PRESSURE: 440040 -90.5983 -91.9859 175.557 -30.3959 -25.371 73.1435 60.8516 -30.5276 -213.926 GPRESSURE: 440040 -70.812 -25.0078 180.68 36.6348 -3.63224 -15.5806 31.7709 25.6928 -153.816 PRESSAVG: 440040 -8.19191 -80.8357 183.72 -3.35804 -66.0117 -16.9265 57.9954 -168.051 123.158 GPRESSAVG: 440040 -8.69314 -86.6487 179.443 -2.65536 -61.8174 -2.82808 44.8295 -177.116 119.297 TIMING: 440040 CPU: 1331.58, 0.00397822/step Wall: 1331.58, 0.00397822/step, 0.0662595 hours remaining, 209.097656 MB of memory in use. ENERGY: 440040 738.0518 2070.4221 1977.5686 98.7628 -205487.8867 17614.9461 107.8854 0.0000 34063.4371 -148816.8128 297.4845 -182880.2499 -148723.2037 299.6628 -109.9650 -76.0868 557106.4058 16.3180 16.2620 PRESSURE: 440080 174.716 -84.709 23.1458 -51.047 -109.562 -113.462 27.4949 -82.9617 -36.6993 GPRESSURE: 440080 220.191 -26.3245 70.7322 -64.1315 -82.682 -191.36 45.8328 -5.59203 -6.53474 PRESSAVG: 440080 -18.6931 -52.9801 94.2138 -15.6891 -18.1949 -32.3828 34.1552 -59.7731 17.5425 GPRESSAVG: 440080 -18.8399 -40.2457 91.6685 -26.0404 -17.1604 -32.8013 42.8118 -59.1157 16.4145 TIMING: 440080 CPU: 1331.7, 0.00297637/step Wall: 1331.7, 0.00297638/step, 0.0495401 hours remaining, 209.097656 MB of memory in use. ENERGY: 440080 692.8094 2030.8232 2002.1472 118.8380 -205611.2634 17615.4988 102.5346 0.0000 34234.3025 -148814.3098 298.9767 -183048.6123 -148718.6687 299.7742 9.4850 43.6581 556163.6509 -6.4485 -6.5286 PRESSURE: 440120 -69.4927 -51.2168 -147.745 -82.3195 70.2304 -313.44 -112.94 -173.422 -62.7909 GPRESSURE: 440120 3.91193 -0.166338 -175.418 -82.5881 158.326 -369.261 -118.505 -93.9694 -112.466 PRESSAVG: 440120 51.7738 -40.1546 -82.7483 -31.9615 -59.5856 -71.7027 -51.63 18.6281 131.794 GPRESSAVG: 440120 51.8777 -38.218 -86.3267 -24.9885 -60.2516 -78.7372 -49.254 18.6192 132.601 TIMING: 440120 CPU: 1331.82, 0.00295044/step Wall: 1331.82, 0.00295044/step, 0.0490756 hours remaining, 209.097656 MB of memory in use. ENERGY: 440120 723.0091 2033.1092 1983.9847 117.6723 -205973.1895 17678.2130 109.4399 0.0000 34498.0224 -148829.7390 301.2798 -183327.7614 -148733.5887 300.1298 -20.6844 16.5905 555878.5727 41.3275 41.4089 PRESSURE: 440160 44.7933 -58.1065 66.5955 -119.715 -44.454 -72.6803 94.2259 73.0155 -262.709 GPRESSURE: 440160 58.0494 -107.848 27.7508 -87.5637 26.824 -46.1119 8.13913 143.883 -236.343 PRESSAVG: 440160 -68.8752 -26.055 -65.3818 -79.5664 18.4012 -123.092 -28.75 18.5786 19.3144 GPRESSAVG: 440160 -68.9071 -41.6887 -55.0864 -75.1219 20.6211 -117.525 -35.2283 19.3942 15.5954 TIMING: 440160 CPU: 1331.94, 0.00301176/step Wall: 1331.94, 0.00301176/step, 0.0500621 hours remaining, 209.097656 MB of memory in use. ENERGY: 440160 682.1354 2073.2705 1982.5176 98.1195 -206023.4845 17542.7294 117.0073 0.0000 34592.6196 -148935.0851 302.1060 -183527.7047 -148837.7716 299.4721 -87.4565 -50.4899 556097.8536 -10.3866 -10.8969 PRESSURE: 440200 -226.369 -190.672 -14.4912 -276.237 41.8615 -168.009 -33.4423 -11.4596 15.5181 GPRESSURE: 440200 -209.829 -136.151 -2.93235 -235.619 22.5416 -168.795 -25.42 -4.62044 119.704 PRESSAVG: 440200 -46.0234 -90.8423 -20.5635 -166.54 -84.4559 -111.316 -26.0156 22.1906 -20.5159 GPRESSAVG: 440200 -44.7256 -79.985 -24.5794 -168.357 -87.5952 -111.365 -29.362 14.5058 -18.5253 TIMING: 440200 CPU: 1332.06, 0.00298266/step Wall: 1332.06, 0.00298266/step, 0.0495453 hours remaining, 209.097656 MB of memory in use. ENERGY: 440200 758.4403 2005.6575 1972.2627 105.8436 -205954.0130 17776.1197 117.9469 0.0000 34275.8086 -148941.9339 299.3392 -183217.7424 -148846.2896 299.4837 -56.3298 -22.5277 556478.8617 -50.3318 -50.2820 PRESSURE: 440240 165.262 247.657 79.4718 177.932 -79.9626 -169.162 49.2882 -81.8188 100.331 GPRESSURE: 440240 213.431 243.973 -58.4757 168.154 -25.8329 -161.445 90.1066 -26.9202 98.9582 PRESSAVG: 440240 -87.2152 28.5638 28.8172 -42.3167 67.7525 -109.984 11.3066 21.5451 75.4408 GPRESSAVG: 440240 -82.5054 14.5716 29.9732 -44.0531 63.7037 -118.891 14.2481 23.8666 75.9178 TIMING: 440240 CPU: 1332.18, 0.00298447/step Wall: 1332.18, 0.00298447/step, 0.0495421 hours remaining, 209.097656 MB of memory in use. ENERGY: 440240 704.9377 2030.3051 1983.6878 105.7472 -206125.8096 17912.2587 118.2173 0.0000 34347.9269 -148922.7287 299.9690 -183270.6556 -148824.9617 299.7215 61.8768 95.5189 556254.9401 18.6594 19.0387 PRESSURE: 440280 78.2541 62.2371 7.52782 9.02785 -204.706 71.7084 -50.8879 -17.4673 -188.719 GPRESSURE: 440280 97.5841 36.5443 -17.3439 54.3471 -160.712 44.4838 43.9892 -7.20881 -149.485 PRESSAVG: 440280 111.739 105.775 62.6099 48.2643 -37.9366 90.3422 22.9619 83.3029 -163.092 GPRESSAVG: 440280 106.872 104.809 56.0936 60.9993 -36.93 100.123 33.893 79.7023 -158.769 TIMING: 440280 CPU: 1332.3, 0.00297699/step Wall: 1332.3, 0.002977/step, 0.049385 hours remaining, 209.097656 MB of memory in use. ENERGY: 440280 735.8300 2006.8190 1959.4349 124.1982 -206168.3471 17863.1193 124.3954 0.0000 34347.1909 -149007.3593 299.9626 -183354.5502 -148914.1247 299.5539 -105.0570 -70.8710 556696.2060 -29.7634 -29.6091 LDB: ============= START OF LOAD BALANCING ============== 1335.71 LDB: ============== END OF LOAD BALANCING =============== 1335.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1335.71 PRESSURE: 440320 169.895 113.203 258.724 138.863 135.097 -10.3254 139.127 -141.637 24.1178 GPRESSURE: 440320 163.744 54.3785 245.825 104.897 246.347 -119.078 47.7503 -100.362 28.8057 PRESSAVG: 440320 39.9091 121.757 -8.8517 96.4293 47.1224 24.4735 -101.342 -103.519 -185.718 GPRESSAVG: 440320 40.6255 129.04 -1.02639 93.8408 48.8483 11.6528 -110.545 -94.1698 -189.04 TIMING: 440320 CPU: 1332.42, 0.00304504/step Wall: 1332.42, 0.00304503/step, 0.0504799 hours remaining, 207.214844 MB of memory in use. ENERGY: 440320 749.0389 2073.1953 1959.5508 102.4524 -206499.7705 18124.3315 114.4931 0.0000 34289.1127 -149087.5957 299.4553 -183376.7084 -148996.3382 299.4114 109.7031 146.2988 556479.0171 -32.8955 -33.1889 PRESSURE: 440360 -103.562 -61.8106 -13.7159 49.0896 -123.567 25.2814 -101.14 -94.3884 -319.099 GPRESSURE: 440360 -79.3781 -145.036 -6.1812 45.0462 -131.803 41.2187 -68.2084 -66.4202 -239.935 PRESSAVG: 440360 55.43 -0.898296 100.791 69.2202 -41.7541 13.9741 -11.9641 -117.689 -71.9538 GPRESSAVG: 440360 53.1336 -8.01664 90.8161 72.1406 -41.9334 17.2825 -15.1911 -113.35 -71.1959 TIMING: 440360 CPU: 1332.54, 0.0029763/step Wall: 1332.54, 0.0029763/step, 0.0493073 hours remaining, 207.214844 MB of memory in use. ENERGY: 440360 707.7761 2027.9571 1988.1328 109.3036 -205798.1952 17539.6365 120.7913 0.0000 34174.0822 -149130.5156 298.4508 -183304.5978 -149026.1951 298.2119 -182.0762 -150.3721 556861.8963 -19.4260 -19.9986 LDB: ============= START OF LOAD BALANCING ============== 1336.01 LDB: Largest compute 4820 load 0.027916 is 23.7% of average load 0.117837 LDB: Average compute 0.001717 is 1.5% of average load 0.117837 LDB: TIME 1336.01 LOAD: AVG 0.117837 MAX 0.163381 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.215 MB LDB: TIME 1336.01 LOAD: AVG 0.117837 MAX 0.163381 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.215 MB LDB: TIME 1336.01 LOAD: AVG 0.117837 MAX 0.163381 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.215 MB LDB: ============== END OF LOAD BALANCING =============== 1336.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1336.02 PRESSURE: 440400 186.381 -113.523 47.5338 56.3168 230.205 0.464493 49.1051 -32.0879 365.509 GPRESSURE: 440400 244.89 -173.035 149.831 66.2863 280.392 -37.3757 21.5088 20.9293 357.732 PRESSAVG: 440400 9.14135 -201.019 -9.5031 -40.8459 80.9513 83.4765 -46.5207 3.25117 -46.8342 GPRESSAVG: 440400 10.5101 -199.427 0.390095 -46.9797 76.8571 83.8439 -50.4661 5.70576 -44.1061 TIMING: 440400 CPU: 1332.67, 0.00318822/step Wall: 1332.67, 0.00318823/step, 0.0527829 hours remaining, 209.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440400 689.7072 2027.7723 1978.3460 118.3811 -206188.7723 17981.6816 120.6469 0.0000 34157.0458 -149115.1913 298.3020 -183272.2371 -149020.4677 298.6471 260.6984 294.3379 556281.6640 14.4195 14.4204 PRESSURE: 440440 59.1708 -117.043 -211.065 -28.8026 199.845 -143.523 -224.992 -111.869 311.944 GPRESSURE: 440440 99.1491 -217.222 -219.878 -22.8243 262.573 -144.477 -213.195 -62.2464 312.273 PRESSAVG: 440440 16.9143 -115.031 -38.615 12.7208 107.579 -124.539 -44.2059 -120.291 7.97814 GPRESSAVG: 440440 11.0708 -104.199 -43.2384 12.0164 114.426 -118.388 -38.706 -124.06 7.17311 TIMING: 440440 CPU: 1332.78, 0.0029871/step Wall: 1332.78, 0.0029871/step, 0.0494199 hours remaining, 209.074219 MB of memory in use. ENERGY: 440440 732.0664 2053.0325 1965.3970 98.6194 -206054.6827 17889.0806 113.1127 0.0000 34097.7235 -149105.6505 297.7839 -183203.3741 -149007.1311 298.8933 190.3199 224.6648 556539.9079 44.1573 44.2234 PRESSURE: 440480 -346.663 -129.012 -109.379 -130.827 -263.788 -208.761 -109.886 -57.6989 0.508941 GPRESSURE: 440480 -316.381 -192.969 -126.995 -107.3 -220.418 -274.95 -90.232 -28.7995 33.104 PRESSAVG: 440480 -98.4718 -129.533 12.4716 -88.1065 -92.5653 -183.689 5.8987 -83.3459 128.929 GPRESSAVG: 440480 -94.1571 -130.216 21.2108 -92.1776 -96.2575 -190.417 -0.48274 -82.8727 128.144 TIMING: 440480 CPU: 1332.9, 0.00296243/step Wall: 1332.9, 0.00296243/step, 0.0489789 hours remaining, 209.074219 MB of memory in use. ENERGY: 440480 747.7540 2024.1498 1972.9909 113.6843 -205619.6312 17573.8377 117.8295 0.0000 33952.8886 -149116.4964 296.5190 -183069.3850 -149023.5496 296.5747 -203.3141 -167.8982 558208.3417 -20.7029 -20.7569 PRESSURE: 440520 184.867 105.217 -14.9738 12.6261 -152.955 -135.835 64.7705 38.7812 83.9131 GPRESSURE: 440520 217.088 55.8555 47.8117 48.6389 -132.586 -143.242 79.6261 7.98742 130.443 PRESSAVG: 440520 -44.6757 16.3309 7.12128 -28.6118 -128.423 -59.3601 35.5966 105.56 74.8053 GPRESSAVG: 440520 -51.467 16.885 5.60594 -34.1008 -125.996 -60.7428 46.7921 101.479 80.4502 TIMING: 440520 CPU: 1333.02, 0.00295266/step Wall: 1333.02, 0.00295266/step, 0.0487845 hours remaining, 209.074219 MB of memory in use. ENERGY: 440520 740.4620 2051.0815 1963.6395 106.8987 -205838.8229 17756.4162 113.2254 0.0000 34033.4354 -149073.6642 297.2225 -183107.0996 -148981.5855 297.4578 38.6084 71.6486 557005.4115 -32.7644 -32.3377 PRESSURE: 440560 -535.656 -33.7758 -196.814 -136.924 -289.605 -87.4478 -17.5923 8.9224 -460.458 GPRESSURE: 440560 -504.206 -57.5091 -93.8221 -68.0355 -267.05 -111.283 99.8034 -132.426 -414.713 PRESSAVG: 440560 -61.0832 90.3955 -84.0183 -16.0903 -67.3512 -138.569 55.4629 -1.38916 108.274 GPRESSAVG: 440560 -55.6374 88.247 -93.3947 -2.58396 -70.2385 -144.352 62.4802 -7.03743 105.979 TIMING: 440560 CPU: 1333.14, 0.00298195/step Wall: 1333.14, 0.00298195/step, 0.0492353 hours remaining, 209.074219 MB of memory in use. ENERGY: 440560 749.0986 2060.4894 1986.1247 120.8318 -205604.7866 17170.5891 120.2346 0.0000 34273.9509 -149123.4677 299.3229 -183397.4185 -149029.1314 298.9495 -428.5731 -395.3231 557352.4262 -6.7201 -6.6323 PRESSURE: 440600 -38.162 1.44405 -82.3594 -35.2623 181.84 -137.341 26.243 -54.9247 16.842 GPRESSURE: 440600 -16.8821 -75.6901 -93.2772 22.2483 233.336 -128.351 -59.0676 -33.0098 38.5607 PRESSAVG: 440600 -156.166 -8.26235 -217.923 -80.1772 106.762 -53.756 -74.2728 30.3304 -26.1761 GPRESSAVG: 440600 -148.685 -21.4758 -216.192 -80.2063 105.984 -42.6269 -83.5795 36.7922 -32.8365 TIMING: 440600 CPU: 1333.26, 0.00292605/step Wall: 1333.26, 0.00292605/step, 0.0482798 hours remaining, 209.074219 MB of memory in use. ENERGY: 440600 695.3448 2023.0269 1973.4953 120.8344 -205900.1290 17805.7489 112.4877 0.0000 33995.0312 -149174.1598 296.8871 -183169.1910 -149079.6407 297.8872 53.5067 85.0049 557086.4904 -25.1935 -25.1793 PRESSURE: 440640 -184.308 19.6154 -144.66 112.792 -34.5989 -3.76173 -138.069 -82.869 -85.8712 GPRESSURE: 440640 -107.311 -57.6971 -162.351 130.126 29.2343 -48.0226 -97.4937 -153.64 -118.79 PRESSAVG: 440640 17.6884 11.6138 -92.8908 48.8752 103.431 28.7042 -37.5088 28.3393 -58.7439 GPRESSAVG: 440640 16.1724 22.7236 -90.0251 38.4371 107.485 16.0961 -36.9286 33.8737 -61.9393 TIMING: 440640 CPU: 1333.37, 0.00292148/step Wall: 1333.37, 0.00292147/step, 0.0481719 hours remaining, 209.074219 MB of memory in use. ENERGY: 440640 718.4647 2029.3902 1955.9979 119.7503 -205968.3792 17688.3833 119.6203 0.0000 34288.5612 -149048.2113 299.4505 -183336.7725 -148949.2746 298.3888 -101.5926 -65.6222 558124.3297 20.7919 20.5727 PRESSURE: 440680 -401.535 -218.27 -6.28751 -40.1101 115.189 113.935 -37.2646 45.6495 -129.676 GPRESSURE: 440680 -370.652 -177.404 -97.1447 -36.8768 176.267 171.045 19.2972 42.9197 -120.875 PRESSAVG: 440680 -122.405 -53.8841 -12.0552 83.3208 191.429 83.8895 -34.2568 0.530775 -81.3736 GPRESSAVG: 440680 -125.263 -59.6223 -7.39789 92.2434 191.095 95.2103 -40.7409 -5.41393 -78.0078 TIMING: 440680 CPU: 1333.49, 0.00294835/step Wall: 1333.49, 0.00294835/step, 0.0485823 hours remaining, 209.074219 MB of memory in use. ENERGY: 440680 708.0589 2046.2656 1993.0852 110.0029 -206077.8940 17685.4592 119.4214 0.0000 34255.2750 -149160.3257 299.1598 -183415.6007 -149063.4075 299.7714 -138.6739 -105.0865 557267.8381 -4.1166 -4.0587 PRESSURE: 440720 49.8339 72.5902 -47.8102 202.81 94.1892 110.23 -114.517 47.6029 161.162 GPRESSURE: 440720 82.48 118.253 -91.7616 93.5609 110.511 114.463 -32.6564 39.1448 203.935 PRESSAVG: 440720 -106.865 -113.371 7.41995 56.8582 127.477 37.2038 -43.4756 -35.1499 144.963 GPRESSAVG: 440720 -106.675 -108.065 3.90017 46.2735 127.381 40.6314 -34.8144 -31.3311 144.903 TIMING: 440720 CPU: 1333.61, 0.00291955/step Wall: 1333.61, 0.00291955/step, 0.0480752 hours remaining, 209.074219 MB of memory in use. ENERGY: 440720 693.7691 2049.3283 2010.8978 105.4062 -206275.3217 17967.6250 116.0445 0.0000 34273.9130 -149058.3379 299.3226 -183332.2509 -148960.8584 299.7214 101.7285 132.3085 557063.5684 55.1917 55.2029 PRESSURE: 440760 -89.1316 -104.956 282.305 -74.0447 -2.71224 35.3501 113.308 -17.369 -310.733 GPRESSURE: 440760 -49.8681 -66.9472 289.26 -38.9438 26.2223 -23.8388 128.63 -7.69976 -280.945 PRESSAVG: 440760 79.8657 -84.7262 132.111 -7.50456 26.814 49.8275 22.2117 7.7605 -139.205 GPRESSAVG: 440760 84.8727 -86.5175 122.951 -4.17116 20.2714 25.0184 21.8515 13.4828 -138.01 TIMING: 440760 CPU: 1333.73, 0.00291419/step Wall: 1333.73, 0.00291419/step, 0.0479546 hours remaining, 209.074219 MB of memory in use. ENERGY: 440760 735.1982 2022.9453 1986.6349 119.3757 -205873.2119 17480.3577 115.6478 0.0000 34321.4973 -149091.5548 299.7382 -183413.0521 -148999.0794 299.7398 -134.1923 -101.5303 557715.3834 -10.8417 -10.9555 PRESSURE: 440800 -122.339 102.025 163.77 -16.2575 105.79 -33.1531 -52.5199 -47.8901 -39.3257 GPRESSURE: 440800 -35.2547 18.3466 198.791 71.9556 124.747 -48.133 -11.208 -63.4818 -39.3342 PRESSAVG: 440800 -63.1828 93.976 304.206 40.4882 -3.41204 -41.7068 87.6425 -81.5453 -89.2724 GPRESSAVG: 440800 -69.3283 92.0485 314.435 44.7227 0.889761 -22.0313 80.2446 -88.12 -86.9394 TIMING: 440800 CPU: 1333.84, 0.00295343/step Wall: 1333.84, 0.00295343/step, 0.0485675 hours remaining, 209.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440800 739.0457 2087.9046 1987.9457 117.5230 -205928.7549 17627.0402 116.1736 0.0000 34155.2306 -149097.8914 298.2861 -183253.1220 -149005.8339 298.4182 -18.6249 16.7195 557009.0857 -51.9557 -51.7926 PRESSURE: 440840 -66.532 8.62574 119.378 -139.641 -325.772 -89.478 34.4333 -33.3741 -510.043 GPRESSURE: 440840 -56.644 134.837 53.9435 -202.195 -288.727 -95.0866 71.013 -6.96574 -461.595 PRESSAVG: 440840 49.7612 33.7998 128.642 -109.411 38.1749 -108.08 -45.8594 -78.7949 -81.9272 GPRESSAVG: 440840 47.6063 38.7609 120.174 -121.031 40.2276 -100.237 -41.8263 -82.4169 -81.6426 TIMING: 440840 CPU: 1333.96, 0.00296199/step Wall: 1333.96, 0.00296199/step, 0.0486754 hours remaining, 209.074219 MB of memory in use. ENERGY: 440840 706.3222 2020.5114 2020.8612 121.2441 -205748.5452 17434.2923 127.0330 0.0000 34123.5098 -149194.7713 298.0091 -183318.2810 -149087.9933 298.5985 -300.7822 -268.9887 557992.1429 2.0030 2.0638 PRESSURE: 440880 148.705 181.616 -226.516 15.1344 20.0074 -9.55198 -96.3035 91.9689 -120.337 GPRESSURE: 440880 198.136 133.778 -223.218 42.3008 68.5047 -82.0063 -65.3021 156.458 -116.683 PRESSAVG: 440880 155.556 73.7975 -90.9057 -73.8944 -31.0666 -63.4094 -58.4935 22.7179 -167.877 GPRESSAVG: 440880 157.505 68.5664 -93.8031 -64.7338 -33.3291 -70.9915 -60.6915 35.5728 -167.657 TIMING: 440880 CPU: 1334.08, 0.00294441/step Wall: 1334.08, 0.00294441/step, 0.0483538 hours remaining, 209.074219 MB of memory in use. ENERGY: 440880 740.1043 2033.8759 1966.3639 110.0638 -205938.8485 17818.2704 113.5530 0.0000 33960.4036 -149196.2135 296.5847 -183156.6172 -149098.9827 297.9854 16.1252 49.9859 556927.4791 -14.4628 -14.4937 PRESSURE: 440920 153.601 263.072 -366.713 144.888 -14.9597 -275.134 -139.211 -210.134 -210.57 GPRESSURE: 440920 175.895 216.939 -394.669 218.445 28.1977 -271.197 -70.7012 -230.597 -170.912 PRESSAVG: 440920 84.69 208.866 -149.863 55.3198 -28.651 -165.429 35.0004 -77.061 -151.282 GPRESSAVG: 440920 82.7134 204.997 -143.546 55.339 -25.3197 -174.028 32.1485 -86.4703 -151.082 TIMING: 440920 CPU: 1334.2, 0.00295161/step Wall: 1334.2, 0.00295161/step, 0.0484391 hours remaining, 209.074219 MB of memory in use. ENERGY: 440920 729.2155 2059.1783 1964.1633 105.5556 -205965.0276 17788.9806 117.1684 0.0000 33961.6146 -149239.1512 296.5952 -183200.7658 -149147.2234 297.7611 -23.9761 11.0602 557743.8190 -31.7475 -31.2294 PRESSURE: 440960 11.7694 17.7812 9.42619 -69.0249 23.1874 -274.284 231.786 -268.281 -118.095 GPRESSURE: 440960 78.4008 18.2931 62.6725 -112.751 40.4763 -293.275 180.027 -213.679 -97.4428 PRESSAVG: 440960 10.7404 26.0067 -189.448 -80.7644 171.798 -228.676 27.6326 -192.049 -77.8871 GPRESSAVG: 440960 14.4002 36.3041 -179.434 -76.864 161.687 -226.133 33.8335 -186.555 -70.7953 TIMING: 440960 CPU: 1334.32, 0.00292778/step Wall: 1334.32, 0.00292778/step, 0.0480155 hours remaining, 209.074219 MB of memory in use. ENERGY: 440960 706.2194 2040.5229 1965.1861 107.6876 -206295.3590 17929.0013 116.9574 0.0000 34171.8946 -149257.8896 298.4317 -183429.7842 -149159.3396 297.6576 -27.7127 7.1448 558118.0320 34.8838 35.0974 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 441000 WRITING COORDINATES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 441000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 441000 -8.51188 -176.186 -150.46 -150.587 33.4803 2.69968 -33.572 0.0520159 -144.309 GPRESSURE: 441000 -4.59113 -109.904 -64.7603 -184.264 52.5184 30.1742 -143.226 -95.6336 -62.5111 PRESSAVG: 441000 -38.7275 -48.9187 -183.113 -73.2828 46.9599 -116.14 5.75365 -114.542 59.8079 GPRESSAVG: 441000 -35.8331 -48.2437 -187.378 -76.8997 51.5568 -113.629 -4.66844 -112.419 52.3226 TIMING: 441000 CPU: 1334.51, 0.00482385/step Wall: 1334.51, 0.00482385/step, 0.0790576 hours remaining, 209.074219 MB of memory in use. ENERGY: 441000 697.4279 2033.7933 1974.4497 120.5724 -206176.8054 17819.8061 118.8115 0.0000 34103.9272 -149308.0172 297.8381 -183411.9444 -149203.6873 298.1708 -39.7801 -4.8613 558238.0008 22.6801 22.6821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 441000 PRESSURE: 441040 6.43506 -70.0337 54.6877 -35.0603 16.8508 7.43437 43.4034 -53.609 -69.3053 GPRESSURE: 441040 112.652 -39.3273 -4.25085 -20.6559 7.4665 -37.9894 26.3265 -8.73697 -61.6851 PRESSAVG: 441040 48.3199 59.9089 -34.4773 90.8231 56.4297 27.9325 -5.22791 10.3116 -111.149 GPRESSAVG: 441040 51.2818 53.7499 -47.1012 95.0594 55.6539 42.5772 6.12308 -5.70714 -113.904 TIMING: 441040 CPU: 1334.63, 0.00304267/step Wall: 1334.63, 0.00304267/step, 0.0498321 hours remaining, 209.074219 MB of memory in use. ENERGY: 441040 683.6848 2026.7657 1983.6256 125.1808 -206310.3410 17771.3412 113.7275 0.0000 34277.3192 -149328.6962 299.3524 -183606.0154 -149229.4003 297.7763 -15.3398 19.4776 557530.1045 -2.1332 -2.3229 PRESSURE: 441080 -116.343 -97.5732 39.3369 -38.5759 53.4477 146.76 8.54173 18.9321 230.849 GPRESSURE: 441080 -74.7432 -3.88469 72.7709 -38.6029 88.8056 135.786 -11.1049 72.7494 254.02 PRESSAVG: 441080 -154.475 -23.9335 74.558 23.7131 99.7109 67.7975 46.3505 -37.2838 97.0552 GPRESSAVG: 441080 -157.081 -21.6774 84.2245 16.1649 102.423 59.2267 43.3583 -34.8094 97.0593 TIMING: 441080 CPU: 1334.75, 0.00299619/step Wall: 1334.75, 0.00299619/step, 0.0490377 hours remaining, 209.074219 MB of memory in use. ENERGY: 441080 715.5977 2025.4238 1964.6307 112.2987 -206261.8266 17854.6068 107.0974 0.0000 34224.9181 -149257.2534 298.8947 -183482.1715 -149158.1237 298.4731 55.9844 89.3607 556256.3407 14.0971 14.1340 PRESSURE: 441120 -30.4871 -274.49 -20.1522 -246.242 -48.4291 109.245 9.00321 31.3639 82.6427 GPRESSURE: 441120 20.993 -220.257 -153.665 -227.266 -48.1125 24.9085 75.3871 60.6991 120.229 PRESSAVG: 441120 -15.2786 -86.2923 -52.2479 -38.8056 -95.6521 141.158 -62.4561 30.0015 147.065 GPRESSAVG: 441120 -14.2727 -83.6549 -54.8484 -32.3136 -97.6918 132.092 -62.1263 39.6173 148.784 TIMING: 441120 CPU: 1334.87, 0.00298145/step Wall: 1334.87, 0.00298145/step, 0.0487632 hours remaining, 209.074219 MB of memory in use. ENERGY: 441120 729.9715 2008.6423 1965.1993 126.4437 -206115.0275 17842.7435 113.3593 0.0000 34084.5251 -149244.1428 297.6686 -183328.6678 -149153.2240 298.1819 1.2421 31.0366 556292.0174 12.0448 12.2731 PRESSURE: 441160 -120.54 70.6517 -143.951 102.67 -208.696 24.5699 -92.281 -32.1305 -97.2242 GPRESSURE: 441160 -136.697 18.077 -124.323 81.6341 -156.708 92.7402 -66.0178 8.18581 -37.5723 PRESSAVG: 441160 1.19544 -144.767 26.536 -117.778 -2.97511 44.4452 73.5867 -5.18175 55.0226 GPRESSAVG: 441160 -3.90593 -146.629 24.4266 -119.93 -0.562775 44.5317 75.6987 -4.41467 57.9175 TIMING: 441160 CPU: 1334.99, 0.00294463/step Wall: 1334.99, 0.00294464/step, 0.0481285 hours remaining, 209.074219 MB of memory in use. ENERGY: 441160 721.2805 2027.7709 1976.9390 118.3671 -206042.2089 17708.8257 109.9497 0.0000 34129.6739 -149249.4021 298.0629 -183379.0760 -149147.5058 298.0856 -142.1533 -110.3257 555750.0305 17.7477 17.8163 PRESSURE: 441200 -226.101 -98.8625 -42.5609 -76.0594 198.582 -106.361 -18.5 -133.616 -284.446 GPRESSURE: 441200 -177.317 -121.419 -28.5977 -90.0116 232.701 -141.907 32.9114 -89.2649 -266.267 PRESSAVG: 441200 -80.4405 -112.11 -55.5928 -79.9748 -73.5175 56.4622 -19.0347 2.82045 120.75 GPRESSAVG: 441200 -77.3007 -107.782 -51.5677 -87.8793 -74.3357 58.1284 -13.6511 -9.25615 118.616 TIMING: 441200 CPU: 1335.11, 0.00296798/step Wall: 1335.11, 0.00296798/step, 0.0484771 hours remaining, 209.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 441200 756.7394 2049.6730 1994.5661 111.7699 -206049.5869 17824.7810 106.9601 0.0000 33980.7772 -149224.3202 296.7626 -183205.0974 -149137.4305 298.1057 -103.9880 -70.2944 555278.1805 -11.0693 -11.0067 PRESSURE: 441240 311.929 -7.45735 111.825 -13.7283 -338.639 -218.549 92.2629 -134.793 -115.638 GPRESSURE: 441240 276.27 5.68524 55.9118 -51.6566 -199.394 -133.969 89.1191 -102.84 -117.754 PRESSAVG: 441240 -68.8933 -157.881 46.0909 -141.141 101.385 -114.569 54.4081 -81.4189 -65.9029 GPRESSAVG: 441240 -68.3905 -166.604 40.3427 -132.259 104.846 -111.842 47.1008 -66.8945 -69.3535 TIMING: 441240 CPU: 1335.22, 0.00293244/step Wall: 1335.22, 0.00293244/step, 0.047864 hours remaining, 209.074219 MB of memory in use. ENERGY: 441240 716.8134 2079.0611 1963.4510 112.6864 -206168.4412 17703.6489 114.0012 0.0000 34181.8222 -149296.9570 298.5184 -183478.7792 -149212.5212 298.9205 -47.4491 -13.6262 555326.9979 -11.1372 -10.9660 PRESSURE: 441280 -72.3251 -227.047 -110.805 -250.227 -99.825 -33.2909 -94.1049 71.6618 -261.238 GPRESSURE: 441280 -43.7301 -250.023 -62.3165 -294.604 -114.959 5.00004 -68.659 36.6686 -169.755 PRESSAVG: 441280 37.6057 -88.0853 -6.70622 -105.404 58.9762 -150.21 -11.6755 -59.5218 -126.15 GPRESSAVG: 441280 38.838 -81.9992 -6.12123 -107.126 57.2149 -140.327 -6.67883 -69.0764 -124.752 TIMING: 441280 CPU: 1335.34, 0.00290082/step Wall: 1335.34, 0.00290082/step, 0.0473156 hours remaining, 209.074219 MB of memory in use. ENERGY: 441280 729.9110 2091.9980 1957.9400 108.1179 -206010.0672 17572.2974 114.3008 0.0000 34206.0562 -149229.4459 298.7300 -183435.5020 -149128.4390 298.1917 -144.4626 -109.4814 556036.2969 -9.8560 -9.5662 PRESSURE: 441320 23.3852 -140.264 135.687 -124.106 122.413 -264.575 129.285 -197.723 -152.518 GPRESSURE: 441320 35.2504 -166.141 134.125 -124.826 140.426 -360.421 144.63 -127.592 -77.5051 PRESSAVG: 441320 47.515 -70.1585 24.1821 -82.7126 -42.4313 -42.9875 20.7662 58.7416 -79.1727 GPRESSAVG: 441320 46.3346 -75.8503 29.5409 -78.6176 -38.8489 -50.7473 14.2056 59.0016 -80.6151 TIMING: 441320 CPU: 1335.46, 0.00295404/step Wall: 1335.46, 0.00295404/step, 0.0481508 hours remaining, 209.074219 MB of memory in use. ENERGY: 441320 715.6009 2044.6611 1977.7587 131.5876 -205939.7302 17751.1622 104.5944 0.0000 33980.2917 -149234.0736 296.7583 -183214.3653 -149139.2234 298.2217 -2.2402 32.7239 556599.2065 -24.6963 -24.3765 PRESSURE: 441360 -27.8721 -11.603 -95.071 23.1797 78.4719 7.05337 -59.9994 -1.93554 182.757 GPRESSURE: 441360 31.1988 6.82551 -128.016 -33.146 120.022 22.4762 -116.208 18.7748 186.971 PRESSAVG: 441360 134.933 -49.6034 -42.0909 -22.7173 -12.8083 -75.2318 -17.2941 -47.9316 86.8534 GPRESSAVG: 441360 132.327 -58.0987 -41.1506 -24.4424 -14.6576 -75.5379 -12.8817 -57.5431 91.9899 TIMING: 441360 CPU: 1335.58, 0.00298173/step Wall: 1335.58, 0.00298173/step, 0.0485691 hours remaining, 209.074219 MB of memory in use. ENERGY: 441360 738.3132 2025.7630 1964.2971 117.6283 -206155.6357 17759.9036 108.8144 0.0000 34183.8987 -149257.0174 298.5365 -183440.9161 -149163.5523 298.3640 77.7858 112.7307 556183.9209 69.6593 69.8865 PRESSURE: 441400 -256.717 -121.109 11.6219 -111.294 -278.075 -36.9964 30.067 -21.7351 -383.922 GPRESSURE: 441400 -187.349 -144.392 -19.3627 -60.9582 -256.439 -60.5136 -40.4764 -59.1137 -390.19 PRESSAVG: 441400 -85.0468 -80.7862 -66.3099 -51.4292 3.15756 -121.677 -43.1609 -119.515 -103.515 GPRESSAVG: 441400 -82.8937 -72.9001 -72.1835 -53.8208 0.381107 -122.583 -50.8464 -112.234 -102.387 TIMING: 441400 CPU: 1335.7, 0.00296655/step Wall: 1335.7, 0.00296655/step, 0.0482889 hours remaining, 209.074219 MB of memory in use. ENERGY: 441400 707.1528 2038.0157 1985.9941 123.7586 -205733.9272 17366.2157 108.4992 0.0000 34148.9423 -149255.3488 298.2312 -183404.2911 -149163.1200 298.0569 -306.2380 -277.9926 557391.4658 -61.8016 -61.6332 PRESSURE: 441440 -40.6682 245.194 -36.0244 192.032 -315.901 193.791 16.4899 173.745 66.7768 GPRESSURE: 441440 -24.1771 252.574 -27.7929 184.086 -245.248 153.39 20.4678 172.623 81.0583 PRESSAVG: 441440 65.6111 151.477 -98.9284 123.057 -40.7994 11.4892 -63.174 9.4434 -10.4647 GPRESSAVG: 441440 69.6126 144.495 -94.4982 123.466 -41.8776 13.387 -59.7659 8.08361 -14.0456 TIMING: 441440 CPU: 1335.81, 0.00298922/step Wall: 1335.81, 0.00298922/step, 0.0486247 hours remaining, 209.074219 MB of memory in use. ENERGY: 441440 720.1039 2041.5720 2006.5008 117.3959 -206094.8005 17713.8862 108.9624 0.0000 34135.3942 -149250.9850 298.1129 -183386.3792 -149150.9447 298.1932 -96.5975 -62.7891 556918.3177 4.7823 4.5631 PRESSURE: 441480 -72.3445 -258.373 -161.496 -270.311 -336.241 58.2907 -42.1966 46.8292 -239.131 GPRESSURE: 441480 -36.2904 -185.293 -91.853 -268.389 -323.348 114.24 -54.7573 56.9091 -202.512 PRESSAVG: 441480 114.363 10.7408 -28.2932 -22.9678 -144.283 97.7435 53.6302 70.8398 63.4162 GPRESSAVG: 441480 103.096 21.1421 -20.5243 -29.3975 -139.229 106.053 49.3529 72.161 69.7453 TIMING: 441480 CPU: 1335.93, 0.0029691/step Wall: 1335.93, 0.0029691/step, 0.0482643 hours remaining, 209.074219 MB of memory in use. ENERGY: 441480 734.1457 2122.2414 1971.7917 118.4820 -206183.0440 17733.0700 115.3585 0.0000 34227.2762 -149160.6784 298.9153 -183387.9547 -149063.4716 299.2611 -215.9055 -187.3833 557355.2539 11.1653 11.2042 PRESSURE: 441520 -62.2683 -2.15257 -224.764 -26.4089 30.4744 176.988 -72.197 199.949 -88.8619 GPRESSURE: 441520 -61.9959 -60.6503 -248.71 -22.4988 93.7036 231.782 -110.03 185.186 -53.8709 PRESSAVG: 441520 89.0245 -68.7165 -285.306 -91.0232 -123.716 27.4236 -144.459 42.1791 -43.646 GPRESSAVG: 441520 96.4315 -68.9231 -284.06 -86.0191 -128.247 16.6787 -144.485 45.9616 -46.9951 TIMING: 441520 CPU: 1336.05, 0.00300396/step Wall: 1336.05, 0.00300396/step, 0.0487976 hours remaining, 209.074219 MB of memory in use. ENERGY: 441520 732.6915 2042.7971 1966.5281 106.9722 -206299.4730 17903.6453 117.0105 0.0000 34208.7813 -149221.0470 298.7538 -183429.8283 -149124.7114 299.6408 -40.2186 -7.3878 556551.6048 -26.1124 -26.2702 PRESSURE: 441560 342.093 71.2057 94.5598 72.7263 20.4013 -98.9486 214.336 5.55157 323.663 GPRESSURE: 441560 278.217 136.03 152.179 -39.4944 137.767 -212.939 252.681 -7.89561 371.952 PRESSAVG: 441560 -62.7246 160.722 -139.828 154.391 -66.6503 -45.502 7.39192 33.5202 205.582 GPRESSAVG: 441560 -63.664 160.42 -149.293 158.795 -62.7521 -39.7935 26.048 35.1605 202.639 TIMING: 441560 CPU: 1336.17, 0.00292843/step Wall: 1336.17, 0.00292843/step, 0.0475382 hours remaining, 209.074219 MB of memory in use. ENERGY: 441560 705.0571 2074.7695 1964.8144 119.9456 -206851.2093 18300.3701 114.7377 0.0000 34353.5326 -149217.9824 300.0179 -183571.5149 -149119.5119 299.0900 228.7192 262.6451 556026.1375 25.4023 25.4077 PRESSURE: 441600 29.4257 73.5443 -281.497 108.344 -277.382 48.2717 -203.266 133.711 43.6536 GPRESSURE: 441600 74.8976 75.7113 -249.447 15.1342 -222.004 111.539 -116.987 133.933 48.5111 PRESSAVG: 441600 -67.7216 106.171 -124.197 123.337 -71.3856 -35.879 -19.7232 71.0036 18.8966 GPRESSAVG: 441600 -68.8242 99.9622 -123.411 123.398 -73.0624 -42.2564 -24.2515 83.3714 21.148 TIMING: 441600 CPU: 1336.29, 0.00297059/step Wall: 1336.29, 0.00297059/step, 0.0481895 hours remaining, 209.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 441600 704.9470 2033.9456 1979.4946 113.6889 -206443.1560 17786.9326 121.1919 0.0000 34478.2331 -149224.7224 301.1070 -183702.9555 -149127.5278 300.2193 -68.1011 -32.8652 557208.7022 -40.0702 -40.2462 PRESSURE: 441640 -2.33029 -80.6592 -97.9669 13.3237 -474.422 -189.31 -6.41311 -105.018 67.8796 GPRESSURE: 441640 26.9874 -7.67853 -63.8308 -48.4159 -404.692 -258.424 122.738 8.61325 56.7125 PRESSAVG: 441640 107.631 46.0806 -111.26 115.593 -191.606 -10.7699 -31.1696 71.2554 30.9838 GPRESSAVG: 441640 110.212 46.292 -119.431 110.904 -192.347 -10.0211 -29.688 70.9304 28.4778 TIMING: 441640 CPU: 1336.41, 0.00299388/step Wall: 1336.41, 0.00299389/step, 0.0485342 hours remaining, 209.074219 MB of memory in use. ENERGY: 441640 736.4678 2090.9178 1985.7877 109.6071 -206043.0946 17667.8406 109.6153 0.0000 34114.3072 -149228.5511 297.9287 -183342.8583 -149135.1725 298.8862 -136.2909 -106.9972 556945.7211 -17.6639 -17.8856 PRESSURE: 441680 -157.056 9.04706 -54.2306 38.4133 -264.424 -12.7341 -52.767 0.765376 -33.7984 GPRESSURE: 441680 -115.946 -4.12988 -130.748 87.8413 -219.267 16.6012 -5.24951 -7.14258 -27.774 PRESSAVG: 441680 21.4986 29.014 -63.4598 90.9188 -94.3475 -34.1379 -18.6605 20.3098 91.0824 GPRESSAVG: 441680 24.417 29.8924 -54.1975 93.3149 -94.0207 -39.6128 -24.6603 12.2394 87.279 TIMING: 441680 CPU: 1336.53, 0.00297277/step Wall: 1336.53, 0.00297277/step, 0.0481589 hours remaining, 209.074219 MB of memory in use. ENERGY: 441680 731.5472 2068.7331 1975.8158 105.7358 -206093.9129 17591.2027 109.4698 0.0000 34311.8378 -149199.5708 299.6538 -183511.4086 -149111.1168 299.7388 -151.7593 -120.9958 556743.3549 6.0778 5.8918 PRESSURE: 441720 -107.817 229.133 15.772 170.093 -159.788 229.557 -24.4314 111.239 56.0336 GPRESSURE: 441720 -61.7131 248.037 30.8727 98.7511 -102.564 223.325 -57.9017 66.251 53.8569 PRESSAVG: 441720 4.95963 82.047 38.0504 72.7931 -20.272 33.5266 13.017 -28.1287 55.6505 GPRESSAVG: 441720 4.48496 77.6563 47.8172 75.8886 -20.5291 40.8481 0.0238881 -32.6084 55.7763 TIMING: 441720 CPU: 1336.65, 0.00296294/step Wall: 1336.65, 0.00296294/step, 0.0479667 hours remaining, 209.074219 MB of memory in use. ENERGY: 441720 710.9292 2012.0825 1977.8849 110.8912 -206212.5443 17813.0308 107.9672 0.0000 34316.2528 -149163.5058 299.6924 -183479.7586 -149069.3834 298.7309 -70.5240 -36.8068 555992.6983 13.4460 13.2440 PRESSURE: 441760 -18.6471 -4.71991 -101.255 -93.7158 -133.722 144.512 -75.1895 14.4504 -52.1741 GPRESSURE: 441760 79.6167 -21.6171 -72.8626 6.1478 -99.9365 214.925 -61.9953 9.2423 -81.0867 PRESSAVG: 441760 85.2909 77.9571 -25.4346 -7.78661 -157.663 164.939 -34.2878 27.8957 81.0689 GPRESSAVG: 441760 86.9244 81.8694 -35.2309 -9.25399 -164.159 170.123 -21.0945 25.2157 86.5791 TIMING: 441760 CPU: 1336.77, 0.0029677/step Wall: 1336.77, 0.0029677/step, 0.0480109 hours remaining, 209.074219 MB of memory in use. ENERGY: 441760 723.4914 2066.4175 1981.6731 113.4841 -206303.3489 17730.1523 113.7303 0.0000 34452.7970 -149121.6031 300.8848 -183574.4001 -149029.1238 300.0503 -68.1811 -33.8021 556047.5049 2.8990 3.1148 PRESSURE: 441800 51.49 -149.68 -200.072 -180.996 -241.995 127.403 -41.7843 39.2072 -255.685 GPRESSURE: 441800 100.13 -157.579 -142.77 -165.007 -189.946 158.256 -20.4771 -76.4165 -237.881 PRESSAVG: 441800 37.008 -113.701 -110.675 -177.049 -26.3519 168.984 -7.38585 53.469 -20.6038 GPRESSAVG: 441800 29.4892 -113.835 -105.05 -182.615 -20.0054 166.305 -17.8 56.8886 -19.4263 TIMING: 441800 CPU: 1336.88, 0.00295807/step Wall: 1336.88, 0.00295807/step, 0.0478221 hours remaining, 209.074219 MB of memory in use. ENERGY: 441800 734.8358 2026.5877 1964.2988 121.0288 -205781.6117 17485.5450 120.5465 0.0000 34299.1888 -149029.5803 299.5433 -183328.7691 -148934.4029 299.5375 -148.7301 -109.2323 557052.6631 -3.3159 -3.3141 PRESSURE: 441840 84.3642 -143.687 -132.553 -128.767 -345.472 95.3118 28.5431 39.5248 -7.82134 GPRESSURE: 441840 84.1765 -120.678 -111.557 -85.1959 -284.156 136.282 21.7693 48.5197 22.4544 PRESSAVG: 441840 266.474 -28.347 -225.393 -44.6113 -199.145 93.1186 -70.954 23.5737 -116.946 GPRESSAVG: 441840 267.533 -30.9592 -232.883 -41.7168 -192.936 83.1029 -58.622 32.3801 -123.699 TIMING: 441840 CPU: 1337, 0.00299295/step Wall: 1337, 0.00299295/step, 0.0483527 hours remaining, 209.074219 MB of memory in use. ENERGY: 441840 729.7072 2036.1525 1960.3472 107.3257 -205766.2605 17548.1321 116.3449 0.0000 34231.5733 -149036.6774 298.9528 -183268.2508 -148936.9061 299.8073 -89.6431 -59.1750 557021.2882 -16.5391 -16.3673 PRESSURE: 441880 142.506 -102.515 -255.812 -54.5329 13.3157 58.7168 -66.3068 -3.57485 -119.352 GPRESSURE: 441880 140.298 -233.335 -262.498 -32.4181 83.5088 83.8224 22.9066 -12.5678 -96.7674 PRESSAVG: 441880 86.4551 -146.985 -63.5084 -105.678 -9.48703 11.9836 121.049 -47.9835 -120.407 GPRESSAVG: 441880 85.4449 -141.097 -54.9871 -100.221 -12.9256 19.4095 117.399 -52.0556 -117.457 TIMING: 441880 CPU: 1337.12, 0.00299596/step Wall: 1337.12, 0.00299596/step, 0.048368 hours remaining, 209.074219 MB of memory in use. ENERGY: 441880 734.0815 2106.7001 1963.6666 127.1341 -206384.4647 17936.5270 113.0415 0.0000 34347.6941 -149055.6198 299.9670 -183403.3139 -148956.9497 299.5284 12.1567 42.3466 556408.5114 -14.4798 -14.9793 PRESSURE: 441920 397.782 -66.846 54.9481 -66.8588 138.925 -70.5144 110.594 -59.7049 -142.081 GPRESSURE: 441920 398.975 -23.1423 13.2504 -120.313 198.004 -97.8038 62.7403 -8.64164 -98.2204 PRESSAVG: 441920 162.307 -7.71484 -148.505 21.1905 36.1869 86.0294 -1.60194 44.2456 -115.711 GPRESSAVG: 441920 163.042 -10.0303 -149.938 18.057 35.6199 96.8201 -3.01405 36.0255 -115.324 TIMING: 441920 CPU: 1337.24, 0.00295269/step Wall: 1337.24, 0.00295269/step, 0.0476367 hours remaining, 209.074219 MB of memory in use. ENERGY: 441920 715.4873 2066.7038 1987.5978 110.1703 -206412.9161 18027.2689 110.5953 0.0000 34362.4270 -149032.6659 300.0956 -183395.0929 -148934.4651 299.8607 131.5418 166.2528 557802.8301 27.5942 27.7792 PRESSURE: 441960 -132.21 12.6053 21.2713 -54.8626 150.52 -78.6078 -93.7677 -45.4841 -197.737 GPRESSURE: 441960 -76.6506 75.2287 7.01013 -70.9901 161.391 -97.7735 -69.0982 2.09927 -170.933 PRESSAVG: 441960 51.576 -22.76 79.9004 -64.5147 141.675 -90.4463 33.4733 -53.8433 -226.733 GPRESSAVG: 441960 49.3747 -18.614 83.609 -67.7466 135.77 -98.2181 30.2472 -52.6765 -217.769 TIMING: 441960 CPU: 1337.36, 0.00299596/step Wall: 1337.36, 0.00299596/step, 0.0483015 hours remaining, 209.074219 MB of memory in use. ENERGY: 441960 716.4633 2084.5202 1965.2922 107.5941 -206297.0005 17783.4727 108.9771 0.0000 34492.2268 -149038.4540 301.2292 -183530.6809 -148945.1103 299.8144 -59.8090 -28.7310 557012.1093 -11.1606 -10.8748 WRITING VELOCITIES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 442000 WRITING COORDINATES TO RESTART FILE AT STEP 442000 FINISHED WRITING RESTART COORDINATES PRESSURE: 442000 -105.972 -20.8893 154.159 -133.57 253.923 -4.17813 -1.49209 -3.66987 67.4453 GPRESSURE: 442000 -24.5692 17.2367 180.721 -229.948 308.653 29.6943 -142.64 -61.8995 45.6182 PRESSAVG: 442000 28.6732 55.5427 96.87 -32.4335 62.9888 -4.05739 -57.0617 12.045 1.7098 GPRESSAVG: 442000 35.8842 59.0351 82.3777 -34.6098 64.9964 -8.04057 -48.7612 13.6364 -7.35148 TIMING: 442000 CPU: 1337.55, 0.00459357/step Wall: 1337.55, 0.00459356/step, 0.0740074 hours remaining, 209.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 442000 739.9802 2061.2192 1978.7154 116.3135 -206390.2315 18012.6987 123.0498 0.0000 34259.7158 -149098.5388 299.1986 -183358.2546 -149003.8842 300.6368 71.7989 109.9006 556236.0734 31.1239 31.1764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 442000 PRESSURE: 442040 -386.578 136.384 35.5595 21.1005 200.65 89.125 -0.615721 108.151 -65.1442 GPRESSURE: 442040 -298.972 100.912 25.9073 77.4199 216.809 91.6988 36.6354 52.0955 -75.0979 PRESSAVG: 442040 -133.58 93.0244 77.5658 -25.2919 236.032 -27.1584 -22.2063 -20.2031 -85.178 GPRESSAVG: 442040 -134.337 85.7605 81.0254 -18.7104 234.606 -34.4834 -24.9015 -16.8113 -83.9365 TIMING: 442040 CPU: 1337.67, 0.00302284/step Wall: 1337.67, 0.00302284/step, 0.0486677 hours remaining, 209.074219 MB of memory in use. ENERGY: 442040 715.4314 2085.7049 1973.7558 115.1766 -205896.0390 17584.5680 121.8679 0.0000 34239.9780 -149059.5564 299.0262 -183299.5344 -148969.6436 299.6831 -83.6907 -52.4203 556420.5180 5.7579 5.4443 PRESSURE: 442080 -431.073 39.986 -30.7632 -69.9783 -129.322 -71.7026 -0.172896 -47.5096 -94.6742 GPRESSURE: 442080 -339.663 11.6391 -38.0838 -31.0708 -125.539 -80.3807 -12.8263 -30.5652 -86.3846 PRESSAVG: 442080 -139.478 87.2797 -42.7862 -33.7285 82.3152 -0.666846 -51.8058 21.7903 7.4372 GPRESSAVG: 442080 -136.383 92.0541 -42.2048 -42.2629 80.44 10.6272 -47.9914 16.5896 6.55648 TIMING: 442080 CPU: 1337.79, 0.00301738/step Wall: 1337.79, 0.00301738/step, 0.0485462 hours remaining, 209.074219 MB of memory in use. ENERGY: 442080 748.8140 2039.6721 1965.0414 99.8101 -205539.7990 17286.3641 106.4351 0.0000 34197.3950 -149096.2673 298.6544 -183293.6622 -148997.5734 299.1687 -218.3563 -183.8622 557281.6365 -16.5750 -16.4622 PRESSURE: 442120 19.9781 -107.239 -175.194 -117.042 -183.433 52.774 -57.9594 88.0872 -42.3144 GPRESSURE: 442120 40.9919 -151.456 -148.012 -56.9585 -191.889 -5.18235 -84.0562 108.796 21.7942 PRESSAVG: 442120 33.7519 26.5995 -54.7314 -27.1779 3.03478 26.8904 23.1307 56.3406 -22.6222 GPRESSAVG: 442120 24.219 13.7292 -56.25 -12.4338 6.53221 25.6621 19.7136 54.989 -15.9465 TIMING: 442120 CPU: 1337.91, 0.00296651/step Wall: 1337.91, 0.00296651/step, 0.0476949 hours remaining, 209.074219 MB of memory in use. ENERGY: 442120 694.7369 2128.8243 2000.5581 105.6454 -206084.4195 17724.8633 105.4413 0.0000 34178.0738 -149146.2764 298.4856 -183324.3502 -149051.3776 298.9054 -68.5898 -43.0344 557387.2631 4.7215 4.9349 PRESSURE: 442160 -164.377 -170.798 -117.632 -107.791 -317.298 -102.385 50.0534 -68.6946 -424.392 GPRESSURE: 442160 -156.35 -172.929 -111.944 -181.142 -230.952 -101.641 28.1778 -43.3421 -412.611 PRESSAVG: 442160 -25.1214 -117.824 -83.7527 -94.4737 -66.1592 56.3921 75.3542 87.9634 82.4534 GPRESSAVG: 442160 -28.248 -107.342 -87.5589 -110.207 -62.1906 58.6888 73.9085 84.3118 81.766 TIMING: 442160 CPU: 1338.03, 0.00302965/step Wall: 1338.03, 0.00302965/step, 0.0486763 hours remaining, 209.074219 MB of memory in use. ENERGY: 442160 750.0088 2069.2264 2004.7149 113.4668 -205889.0521 17564.1723 117.3056 0.0000 34122.5653 -149147.5921 298.0008 -183270.1573 -149061.5116 298.5387 -302.0225 -266.6375 557292.6229 -2.9424 -2.8909 PRESSURE: 442200 71.9762 -6.87888 -90.3601 61.0815 -156.339 163.403 -34.0086 233.142 -364.969 GPRESSURE: 442200 122.467 -43.9382 -44.1744 135.935 -149.918 152.72 -45.8412 181.832 -323.029 PRESSAVG: 442200 100.095 -78.9446 -52.8083 -9.56465 -34.3435 20.6136 59.5362 84.7148 -108.193 GPRESSAVG: 442200 106.194 -81.1833 -51.1679 -4.06202 -38.7072 19.0772 67.4946 93.0528 -109.756 TIMING: 442200 CPU: 1338.14, 0.00293964/step Wall: 1338.14, 0.00293964/step, 0.0471975 hours remaining, 209.074219 MB of memory in use. ENERGY: 442200 717.3309 2056.0176 1974.3079 123.8254 -206169.1683 17696.0959 120.5298 0.0000 34264.7154 -149216.3454 299.2423 -183481.0609 -149126.1817 298.6241 -149.7770 -116.8268 556975.2724 -14.1473 -14.0896 PRESSURE: 442240 344.567 -20.5739 102.95 -0.59814 -147.06 -101.564 29.0662 -37.1457 -236.053 GPRESSURE: 442240 381.605 -19.7049 70.2498 24.8798 -61.3371 -144.204 32.182 -34.6171 -266.749 PRESSAVG: 442240 198.482 -53.5903 12.5229 -11.888 -81.4573 31.7979 0.989776 93.6098 -241.473 GPRESSAVG: 442240 197.55 -52.5956 14.6857 -18.4673 -83.4676 18.1366 -4.60873 99.7739 -238.075 TIMING: 442240 CPU: 1338.26, 0.00295546/step Wall: 1338.26, 0.00295546/step, 0.0474187 hours remaining, 209.074219 MB of memory in use. ENERGY: 442240 716.2369 2099.7615 1988.0216 123.1378 -206446.7917 18007.2951 120.6774 0.0000 34227.5197 -149164.1416 298.9174 -183391.6613 -149067.2861 299.4574 -12.8487 17.8397 555821.4941 -41.4825 -41.3309 PRESSURE: 442280 397.925 21.4593 192.349 37.5679 -30.4583 27.1741 93.1591 70.1198 -261.724 GPRESSURE: 442280 437.244 -54.0973 186.583 34.4998 18.3686 89.1212 118.315 -10.7942 -242.703 PRESSAVG: 442280 270.43 19.3947 163.539 30.9267 65.0199 3.88655 67.7069 66.3143 -212.707 GPRESSAVG: 442280 272.347 24.0518 165.137 29.6994 70.0714 12.3626 66.1784 68.6539 -220 TIMING: 442280 CPU: 1338.38, 0.00290804/step Wall: 1338.38, 0.00290804/step, 0.0466256 hours remaining, 209.074219 MB of memory in use. ENERGY: 442280 707.0502 2005.0825 1993.0444 104.3994 -206404.8718 17974.0926 114.1933 0.0000 34381.6668 -149125.3427 300.2636 -183507.0095 -149026.3323 299.6622 35.2475 70.9701 556420.5482 40.9143 40.8061 PRESSURE: 442320 19.6471 38.7271 69.5491 -41.1078 14.6535 -4.19295 -1.45322 12.4652 -293.206 GPRESSURE: 442320 34.4518 -32.5364 95.2617 67.5414 98.3628 -45.4624 -76.9914 -21.0306 -294.723 PRESSAVG: 442320 133.355 2.64718 55.8792 -29.3604 70.9973 -61.5015 -25.6207 -35.5362 -161.749 GPRESSAVG: 442320 137.623 1.27375 50.2828 -22.2541 63.9123 -63.3331 -25.4547 -36.7504 -158.794 TIMING: 442320 CPU: 1338.5, 0.00295198/step Wall: 1338.5, 0.00295198/step, 0.0472973 hours remaining, 209.074219 MB of memory in use. ENERGY: 442320 764.7527 2037.1721 1945.3531 106.7143 -206214.2468 17907.0432 115.1561 0.0000 34255.3974 -149082.6579 299.1609 -183338.0553 -148982.6290 300.0076 -86.3018 -53.9694 557097.0742 14.2009 14.2471 PRESSURE: 442360 -28.5722 142.164 -109.161 99.1896 -100.957 -55.4615 -155.576 40.5766 -194.062 GPRESSURE: 442360 27.9531 102.337 -96.7579 48.1735 -108.557 -15.765 -142.866 -14.0314 -128.979 PRESSAVG: 442360 105.317 18.9018 27.5447 -48.6236 -19.878 37.725 -42.1128 96.6072 -34.2089 GPRESSAVG: 442360 102.392 12.0114 30.7969 -41.4908 -18.1689 41.853 -40.805 85.0902 -31.6854 TIMING: 442360 CPU: 1338.61, 0.00290082/step Wall: 1338.61, 0.00290082/step, 0.0464454 hours remaining, 209.074219 MB of memory in use. ENERGY: 442360 766.4889 2027.3283 1980.0836 104.3754 -205853.7833 17642.1798 115.6244 0.0000 34190.9134 -149026.7894 298.5978 -183217.7028 -148928.2465 299.1002 -107.8637 -69.8609 556127.5002 17.0766 17.5126 PRESSURE: 442400 -110.934 -170.523 -53.3884 -213.247 -178.16 -0.496364 -25.6003 131.775 -10.7738 GPRESSURE: 442400 -79.2964 -215.999 -103.922 -109.474 -153.387 -15.9169 10.2262 122.401 26.1867 PRESSAVG: 442400 -89.4197 56.7409 -43.0286 4.76676 -3.3535 -42.0867 -55.8991 77.2198 39.4918 GPRESSAVG: 442400 -87.3222 54.6498 -37.9454 -2.5732 -0.637285 -38.9271 -60.107 79.7005 32.5334 TIMING: 442400 CPU: 1338.73, 0.00294773/step Wall: 1338.73, 0.00294773/step, 0.0471637 hours remaining, 209.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 442400 735.1313 2059.4099 2013.6126 103.8387 -205646.7330 17482.6552 114.0165 0.0000 34164.7176 -148973.3512 298.3690 -183138.0688 -148879.1286 298.1526 -99.9558 -68.8322 557561.0828 -17.7605 -18.4753 PRESSURE: 442440 -113.769 -154.965 -197.953 -118.47 -221.516 -130.107 -134.738 4.1064 11.505 GPRESSURE: 442440 -112.873 -172.895 -272.569 -127.619 -160.339 -180.404 -67.2806 14.7876 49.8746 PRESSAVG: 442440 -6.5416 -141.749 -191.649 -141.633 -64.384 -67.3212 -153.607 65.195 -1.23194 GPRESSAVG: 442440 -6.713 -140.936 -187.322 -140.603 -65.9098 -64.7833 -147.594 61.3766 1.20855 TIMING: 442440 CPU: 1338.85, 0.00295981/step Wall: 1338.85, 0.00295981/step, 0.047324 hours remaining, 209.074219 MB of memory in use. ENERGY: 442440 728.4252 2051.6568 1980.6927 115.7878 -205784.2585 17577.2625 118.5693 0.0000 34183.9743 -149027.8899 298.5371 -183211.8642 -148941.6360 299.1374 -107.9266 -74.4460 557703.7322 -24.0525 -23.8048 PRESSURE: 442480 -41.2122 44.461 -117.432 67.1938 -57.8236 -66.6273 9.56792 22.8769 2.74883 GPRESSURE: 442480 44.5783 -7.32813 -130.856 95.5765 -47.6019 -62.6594 6.68753 102.854 5.55856 PRESSAVG: 442480 -71.8911 7.00648 -154.021 45.7665 -39.1644 -86.7146 -42.4276 33.6527 45.6063 GPRESSAVG: 442480 -69.8107 15.2676 -165.776 45.8767 -41.5635 -90.0485 -44.6965 41.5995 45.7395 TIMING: 442480 CPU: 1338.97, 0.00292169/step Wall: 1338.97, 0.00292169/step, 0.0466821 hours remaining, 209.074219 MB of memory in use. ENERGY: 442480 719.4926 2101.6893 2003.7778 111.2204 -205951.0094 17628.3512 118.3578 0.0000 34223.1581 -149044.9622 298.8794 -183268.1202 -148946.0363 299.6128 -32.0956 0.8450 556972.8900 -21.8164 -21.8783 PRESSURE: 442520 11.0216 -47.4474 29.0359 -59.4774 49.6257 -59.4072 110.315 -61.5683 -87.8669 GPRESSURE: 442520 65.2377 -96.1402 57.2373 31.9117 80.0096 -54.2904 101.662 -150.271 -63.3628 PRESSAVG: 442520 22.081 -17.7903 -65.6083 -13.1312 15.0101 -91.8018 23.6009 -45.465 -12.3703 GPRESSAVG: 442520 20.9449 -32.2991 -57.5585 5.0786 14.5543 -91.1904 19.5719 -48.5131 -11.9533 TIMING: 442520 CPU: 1339.09, 0.00298024/step Wall: 1339.09, 0.00298024/step, 0.0475845 hours remaining, 209.074219 MB of memory in use. ENERGY: 442520 748.6617 2055.4998 1985.6613 123.4244 -205693.4823 17557.2648 115.9946 0.0000 34066.3040 -149040.6716 297.5095 -183106.9756 -148945.5806 299.4383 -9.0732 27.2948 556311.0462 8.2403 7.8486 PRESSURE: 442560 230.846 -109.301 -117.856 -131.905 117.103 195.361 -86.0152 52.7437 511.691 GPRESSURE: 442560 248.028 -33.535 -96.9114 -207.936 153.369 227.773 -91.4264 57.7271 562.312 PRESSAVG: 442560 -39.85 -72.0828 -4.08101 -102.882 54.6925 27.9313 62.3859 -45.0506 73.2651 GPRESSAVG: 442560 -42.3783 -62.9344 -14.9196 -115.554 60.8282 27.3232 76.7437 -45.0871 70.7986 TIMING: 442560 CPU: 1339.2, 0.00294561/step Wall: 1339.2, 0.0029456/step, 0.0469988 hours remaining, 209.074219 MB of memory in use. ENERGY: 442560 720.5195 2010.8265 1962.4772 116.2398 -206345.2025 18048.8953 114.7693 0.0000 34380.2344 -148991.2404 300.2511 -183371.4748 -148898.6152 298.4599 286.5465 321.2363 554852.6103 29.3692 29.7495 PRESSURE: 442600 291.119 14.4896 204.651 -4.29854 -185.547 163.876 81.9142 -33.7343 128.643 GPRESSURE: 442600 311.101 92.0074 215.742 54.6252 -120.2 145.8 86.7704 -35.8932 154.294 PRESSAVG: 442600 51.0706 -48.6015 53.1657 -65.6586 30.6172 269.462 9.15954 75.4323 12.5799 GPRESSAVG: 442600 47.6784 -43.2045 55.5229 -63.2283 29.0828 270.523 6.15516 67.1034 17.0383 TIMING: 442600 CPU: 1339.32, 0.00300575/step Wall: 1339.32, 0.00300575/step, 0.0479251 hours remaining, 209.074219 MB of memory in use. ENERGY: 442600 725.7922 2024.4163 1987.1522 117.0627 -206015.2101 17872.5410 118.4132 0.0000 34170.0740 -148999.7584 298.4158 -183169.8324 -148906.5133 299.9047 78.0719 115.0650 556322.8123 31.4226 31.2665 PRESSURE: 442640 51.4369 132.678 105.102 148.204 -317.46 194.776 -43.0935 38.7471 -44.8081 GPRESSURE: 442640 56.1103 173.247 163.255 79.0008 -290.058 254.368 -21.0507 3.02438 14.6208 PRESSAVG: 442640 104.177 -14.2303 131.384 -16.8658 -128.168 164.27 -24.8082 -7.01165 -31.4444 GPRESSAVG: 442640 104.703 -22.3046 137.285 -27.5236 -128.084 173.251 -32.8026 -6.43447 -32.6632 TIMING: 442640 CPU: 1339.44, 0.00297196/step Wall: 1339.44, 0.00297196/step, 0.0473532 hours remaining, 209.074219 MB of memory in use. ENERGY: 442640 751.6281 2036.2015 1977.9827 120.7675 -206115.8178 17731.4003 117.7147 0.0000 34406.9104 -148973.2128 300.4841 -183380.1231 -148877.7048 299.5305 -103.6105 -73.1090 556550.7144 -18.4784 -18.6815 PRESSURE: 442680 205.063 130.863 95.4356 168.599 -168.415 92.7519 -29.7855 25.8928 -254.027 GPRESSURE: 442680 273.34 141.984 87.082 146.432 -110.706 92.1359 -47.8891 28.5162 -271.297 PRESSAVG: 442680 76.5104 13.6041 168.914 31.3285 3.78167 57.5589 24.1332 -73.0059 -103.075 GPRESSAVG: 442680 76.3901 23.6443 164.658 25.7647 5.73331 45.8332 31.3558 -68.1607 -104.905 TIMING: 442680 CPU: 1339.56, 0.00299803/step Wall: 1339.56, 0.00299803/step, 0.0477353 hours remaining, 209.074219 MB of memory in use. ENERGY: 442680 771.2537 2063.8732 1978.3267 109.3152 -205986.5960 17776.5130 121.0345 0.0000 34204.4364 -148961.8433 298.7159 -183166.2796 -148873.4570 298.6435 -72.4596 -36.2212 556350.0784 -7.5942 -7.5938 PRESSURE: 442720 -109.185 19.1128 -45.0166 129.745 302.537 -180.088 -55.3141 -76.6635 -68.294 GPRESSURE: 442720 -49.1265 -22.4597 -12.9413 158.552 321.03 -166.454 -8.47567 -102.709 -52.2549 PRESSAVG: 442720 138.748 20.4094 44.0736 106.648 41.1173 -22.4322 -29.4116 18.7989 -80.7631 GPRESSAVG: 442720 140.988 14.7642 51.2685 109.547 42.2082 -14.8115 -32.9674 17.5535 -83.2548 TIMING: 442720 CPU: 1339.68, 0.00297474/step Wall: 1339.68, 0.00297474/step, 0.0473313 hours remaining, 209.074219 MB of memory in use. ENERGY: 442720 716.4163 2098.8655 1980.6175 109.5705 -206233.0053 17888.8689 119.2313 0.0000 34345.7799 -148973.6554 299.9502 -183319.4353 -148872.7261 299.7039 41.6859 73.2162 555924.8492 33.0340 33.3137 PRESSURE: 442760 -276.705 -202.225 -101.533 -114.635 -91.9139 -46.5663 -87.6221 -11.8857 -288.049 GPRESSURE: 442760 -225.048 -300.027 -212.958 -55.419 -20.1573 -29.8306 -97.65 -27.7057 -287.967 PRESSAVG: 442760 -131.61 -52.8982 -28.0929 44.6605 202.939 -155.472 -19.8148 -69.7124 15.3441 GPRESSAVG: 442760 -136.759 -48.534 -31.8996 50.9139 205.758 -169.764 -30.1672 -58.1213 18.4916 TIMING: 442760 CPU: 1339.8, 0.00303176/step Wall: 1339.8, 0.00303176/step, 0.048205 hours remaining, 209.074219 MB of memory in use. ENERGY: 442760 722.9419 2112.0803 1981.5441 101.7871 -206083.7427 17610.8192 116.4229 0.0000 34345.0313 -149093.1158 299.9437 -183438.1472 -148990.7526 299.9468 -218.8892 -177.7240 555606.5650 28.8911 29.1635 PRESSURE: 442800 -108.452 -257.502 -47.2037 -222.192 -123.979 -34.4042 0.627411 -108.806 -448.667 GPRESSURE: 442800 -77.7586 -167.563 -89.8499 -274.735 -108.925 -91.8349 36.0914 -78.5564 -390.737 PRESSAVG: 442800 -64.1685 -113.029 -127.841 -50.837 94.7831 -68.1309 -86.5996 -89.8885 -95.9254 GPRESSAVG: 442800 -59.3863 -115.382 -131.98 -57.5526 92.3799 -55.5338 -80.8613 -95.6007 -99.9286 TIMING: 442800 CPU: 1339.92, 0.00298267/step Wall: 1339.92, 0.00298267/step, 0.0473913 hours remaining, 209.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 442800 727.5759 2073.7049 1971.7831 112.6715 -205605.2285 17292.8924 118.6572 0.0000 34157.0987 -149150.8448 298.3024 -183307.9435 -149051.7318 299.5106 -227.0324 -192.4737 556016.7324 -21.7703 -22.3117 PRESSURE: 442840 -336.383 -4.1503 49.97 -28.525 -157.39 -43.91 69.6898 -34.4827 116.484 GPRESSURE: 442840 -279.473 77.6209 -19.6196 -63.9664 -156.265 0.195095 102.396 -110.46 157.091 PRESSAVG: 442840 62.6489 -51.7466 25.9908 -55.2768 26.3205 115.218 52.4149 59.0584 24.915 GPRESSAVG: 442840 64.4355 -52.5321 26.5493 -57.0527 20.0616 104.959 52.3807 50.6329 29.2654 TIMING: 442840 CPU: 1340.04, 0.00298962/step Wall: 1340.04, 0.00298962/step, 0.0474686 hours remaining, 209.074219 MB of memory in use. ENERGY: 442840 790.5564 2097.3254 1960.6650 95.0691 -206256.9920 17783.8390 127.0973 0.0000 34293.9110 -149108.5289 299.4973 -183402.4399 -149013.5477 299.2544 -125.7630 -92.8821 555821.3114 37.9614 37.9208 PRESSURE: 442880 49.0056 255.396 15.0754 222.155 -165.155 2.29999 -13.6295 80.8751 70.4895 GPRESSURE: 442880 38.3413 232.712 -4.50982 236.537 -150.885 24.3854 15.8895 -6.33953 149.583 PRESSAVG: 442880 -26.3675 101.172 11.6416 67.631 -105.019 -35.2842 -3.57342 20.4831 128.395 GPRESSAVG: 442880 -24.2327 96.8066 7.10722 74.0264 -105.299 -25.6464 -0.629624 17.1019 127.158 TIMING: 442880 CPU: 1340.16, 0.00292663/step Wall: 1340.16, 0.00292663/step, 0.0464359 hours remaining, 209.074219 MB of memory in use. ENERGY: 442880 715.9766 2073.7581 2005.5598 120.5143 -206021.6841 17744.5089 113.7245 0.0000 34296.0486 -148951.5933 299.5159 -183247.6420 -148856.1495 299.5882 -15.2201 12.3466 555984.4941 -0.9974 -0.7911 PRESSURE: 442920 -82.0672 -46.1063 -0.321379 -68.3014 159.276 106.138 -25.3956 227.704 261.255 GPRESSURE: 442920 -102.665 -126.381 -36.2028 -78.3287 221.463 47.9749 -75.0218 217.039 328.071 PRESSAVG: 442920 -51.616 160.993 39.9584 126.95 63.2856 110.901 15.6623 189.372 8.61904 GPRESSAVG: 442920 -59.3299 172.974 42.0623 118.951 75.1801 102.409 18.3831 198.604 4.96756 TIMING: 442920 CPU: 1340.28, 0.0029334/step Wall: 1340.28, 0.0029334/step, 0.0465107 hours remaining, 209.074219 MB of memory in use. ENERGY: 442920 714.7945 2048.6637 2017.1023 107.0207 -206102.5555 17747.1518 102.0556 0.0000 34408.5596 -148957.2072 300.4985 -183365.7669 -148871.6365 300.2695 112.8213 148.9561 554573.5270 6.7629 6.9393 PRESSURE: 442960 -91.3651 -169.397 -48.8625 -186.237 91.5075 -28.7111 -86.2871 162.594 51.5362 GPRESSURE: 442960 -44.4209 -135.343 -179.99 -173.199 57.214 29.6902 -110.302 204.071 124.178 PRESSAVG: 442960 8.38103 5.43988 10.0897 -5.49258 -27.0031 21.8844 -12.406 190.55 53.8164 GPRESSAVG: 442960 10.2267 0.515134 12.8013 3.44591 -32.995 23.2865 -24.1726 184.759 58.0407 TIMING: 442960 CPU: 1340.39, 0.00293142/step Wall: 1340.39, 0.00293142/step, 0.0464467 hours remaining, 209.074219 MB of memory in use. ENERGY: 442960 728.2800 2055.3633 1998.3274 119.2864 -205960.6626 17627.6103 107.6570 0.0000 34410.6041 -148913.5342 300.5164 -183324.1383 -148820.5683 299.9121 17.2262 45.6571 555702.3977 11.7314 11.7574 WRITING VELOCITIES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 443000 WRITING COORDINATES TO RESTART FILE AT STEP 443000 FINISHED WRITING RESTART COORDINATES PRESSURE: 443000 -252.439 -84.0385 116.376 -58.7114 -54.4245 -105.072 148.644 30.9601 336.887 GPRESSURE: 443000 -237.525 -86.1854 86.037 -32.6709 42.7447 -120.204 40.6383 -5.33946 320.716 PRESSAVG: 443000 -131.228 -148.412 46.4918 -146.672 121.342 -174.095 41.2354 4.26215 157.158 GPRESSAVG: 443000 -130.929 -151.135 40.6958 -152.518 123.911 -178.447 40.5042 8.94644 154.614 TIMING: 443000 CPU: 1340.53, 0.00340249/step Wall: 1340.53, 0.00340249/step, 0.0538727 hours remaining, 209.199219 MB of memory in use. ENERGY: 443000 755.0937 2051.5361 2015.6688 113.9066 -206009.4614 17784.2239 107.9519 0.0000 34217.5557 -148963.5247 298.8304 -183181.0804 -148875.4459 299.9585 10.0078 41.9788 555801.1376 49.0907 49.1986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 443000 PRESSURE: 443040 149.507 -30.2039 15.2658 2.28525 -25.0369 -215.643 148.123 -122.207 -244.586 GPRESSURE: 443040 172.279 -114.636 -14.0753 58.0775 7.11885 -171.689 85.0267 -128.175 -213.126 PRESSAVG: 443040 -68.4585 -33.7843 1.60183 -3.71061 38.0426 -165.519 80.5607 -48.3991 -66.4382 GPRESSAVG: 443040 -64.2976 -29.5853 6.40867 1.19379 35.0002 -165.92 85.5177 -42.6036 -67.4327 TIMING: 443040 CPU: 1340.65, 0.00310824/step Wall: 1340.65, 0.00310824/step, 0.0491793 hours remaining, 209.199219 MB of memory in use. ENERGY: 443040 756.6066 2051.4425 1991.7205 105.1226 -205919.7768 17823.1074 116.9132 0.0000 34234.7273 -148840.1367 298.9804 -183074.8640 -148746.8387 299.3283 -40.0385 -11.2426 556600.1487 -32.2847 -32.2434 PRESSURE: 443080 -13.0527 -154.646 -210.472 -107.45 48.1844 -65.3492 -60.7861 -48.2752 -51.0671 GPRESSURE: 443080 -31.4532 -164.464 -227.42 -63.2377 134.417 -79.5838 -44.3839 -63.949 -21.6256 PRESSAVG: 443080 54.3329 -43.5678 -70.9699 -9.63015 111.352 -82.0927 89.4017 -31.2175 -81.2404 GPRESSAVG: 443080 52.955 -41.078 -70.2869 -14.8437 109.451 -78.5476 78.486 -37.5315 -76.5481 TIMING: 443080 CPU: 1340.77, 0.00290972/step Wall: 1340.77, 0.00290972/step, 0.0460059 hours remaining, 209.324219 MB of memory in use. ENERGY: 443080 768.0375 2030.4591 1982.2369 109.1347 -205978.2122 17832.6212 116.2173 0.0000 34286.0648 -148853.4408 299.4287 -183139.5056 -148751.8720 298.8581 -5.3118 27.1129 556970.5010 28.1480 28.6194 PRESSURE: 443120 261.482 -110.722 -100.239 -39.7735 95.2009 42.529 -6.54235 -15.801 -34.954 GPRESSURE: 443120 251.967 -188.756 -46.926 5.91234 147.023 41.4705 45.6832 -56.5991 32.2996 PRESSAVG: 443120 -19.0506 -9.58459 -79.8636 50.911 101.537 -116.539 33.3898 -134.508 -79.4909 GPRESSAVG: 443120 -24.0021 -11.3167 -80.1852 55.1806 108.457 -116.744 42.2089 -139.318 -82.3474 TIMING: 443120 CPU: 1340.89, 0.00289742/step Wall: 1340.89, 0.00289742/step, 0.0457793 hours remaining, 209.324219 MB of memory in use. ENERGY: 443120 701.3807 2076.2618 2016.3280 106.8722 -206313.5819 18027.8756 119.3321 0.0000 34366.4111 -148899.1204 300.1304 -183265.5316 -148800.6737 299.6931 107.2429 143.7632 555671.9164 0.9984 0.7026 PRESSURE: 443160 93.6801 -129.361 -73.4726 -35.1065 194.073 150.669 -26.1985 76.5477 -214.122 GPRESSURE: 443160 92.9068 -120.158 63.6612 -97.4019 206.387 174.463 -76.621 -17.091 -131.368 PRESSAVG: 443160 129.273 -155.9 -47.9665 -69.4929 75.6815 67.9662 37.8981 -2.91537 -101.643 GPRESSAVG: 443160 130.813 -152.871 -51.0678 -76.8367 74.945 52.8215 35.0308 12.9865 -101.605 TIMING: 443160 CPU: 1341, 0.00297561/step Wall: 1341, 0.00297561/step, 0.0469816 hours remaining, 209.324219 MB of memory in use. ENERGY: 443160 721.4742 2065.5588 2011.5421 103.6903 -206397.1225 17934.1058 122.5743 0.0000 34462.3109 -148975.8661 300.9679 -183438.1770 -148884.5324 300.3836 24.5439 55.9753 555983.9063 34.4370 34.7179 PRESSURE: 443200 -19.9084 -15.5788 91.5339 23.5692 354.128 197.874 120.638 71.141 7.47096 GPRESSURE: 443200 3.03876 71.9814 46.1284 -115.738 370.99 192.835 106.032 106.442 75.8777 PRESSAVG: 443200 45.3496 -50.0612 3.62928 19.0771 144.485 69.1426 42.81 -24.3012 -102.826 GPRESSAVG: 443200 47.2974 -54.6415 2.0391 28.753 144.935 82.4901 38.7338 -33.8969 -105.875 TIMING: 443200 CPU: 1341.12, 0.0028907/step Wall: 1341.12, 0.0028907/step, 0.0456089 hours remaining, 209.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 443200 741.3838 2091.2966 1994.2963 120.9213 -206390.1470 18052.5254 123.4102 0.0000 34296.5474 -148969.7660 299.5203 -183266.3134 -148874.5148 300.0946 113.8968 149.9689 555893.7810 29.0028 28.7858 PRESSURE: 443240 -67.943 -21.9308 11.7733 4.20704 63.6274 254.673 7.18598 80.8593 -29.8849 GPRESSURE: 443240 -1.47553 37.6775 -41.8341 -39.7417 67.6017 271.944 -27.7827 129.877 -6.24469 PRESSAVG: 443240 -61.0478 -125.14 7.14515 -92.8835 91.5128 148.696 21.3238 -9.9735 -44.5157 GPRESSAVG: 443240 -58.3414 -116.577 7.08071 -100.735 90.6903 147.502 28.8262 -10.0175 -46.9235 TIMING: 443240 CPU: 1341.24, 0.00290582/step Wall: 1341.24, 0.00290582/step, 0.0458151 hours remaining, 209.324219 MB of memory in use. ENERGY: 443240 722.8636 2077.4174 1977.0521 101.8173 -206123.8997 17718.4924 126.5861 0.0000 34463.7858 -148935.8849 300.9808 -183399.6707 -148840.2742 300.1098 -11.4001 19.9605 555570.2761 -4.6836 -4.8582 PRESSURE: 443280 50.6164 -193.487 -125.68 -175.546 -258.338 191.563 -60.4944 45.7568 -170.44 GPRESSURE: 443280 58.6254 -191.56 -110.209 -220.809 -224.618 301.355 -73.6303 -104.853 -101.453 PRESSAVG: 443280 56.7745 -84.5389 -30.9526 -68.32 26.4489 266.105 -20.9263 97.2573 18.8853 GPRESSAVG: 443280 53.402 -95.1223 -30.1593 -68.3691 21.7691 275.96 -24.6337 95.6181 26.9904 TIMING: 443280 CPU: 1341.35, 0.00289056/step Wall: 1341.35, 0.00289056/step, 0.0455423 hours remaining, 209.324219 MB of memory in use. ENERGY: 443280 689.1382 2127.3315 2019.0482 118.2626 -205682.1949 17567.7934 128.6185 0.0000 34132.6768 -148899.3257 298.0892 -183032.0025 -148807.6764 300.0115 -126.0539 -89.1485 556676.7238 34.0362 34.0539 PRESSURE: 443320 -345.953 -65.1572 33.031 -25.2718 -153.869 308.151 74.2159 200.362 86.971 GPRESSURE: 443320 -347.748 -137.974 65.633 25.0366 -38.2049 308.142 43.6235 253.44 73.8629 PRESSAVG: 443320 -26.2497 -146.953 -76.6193 -112.037 9.97052 191.399 -6.37928 67.6446 -46.7955 GPRESSAVG: 443320 -24.9539 -152.124 -81.3752 -105.089 13.0119 186.092 -1.23864 64.4482 -50.0101 TIMING: 443320 CPU: 1341.47, 0.00292691/step Wall: 1341.47, 0.00292691/step, 0.0460826 hours remaining, 209.324219 MB of memory in use. ENERGY: 443320 732.4922 2105.2907 1990.9033 119.6646 -205880.9392 17521.4073 109.3154 0.0000 34388.7246 -148913.1411 300.3253 -183301.8657 -148813.6055 300.1603 -137.6169 -104.0300 555814.3126 -21.0249 -20.6507 PRESSURE: 443360 -228.689 -40.532 -34.1768 -18.7895 225.488 -56.7825 13.2235 -152.783 113.119 GPRESSURE: 443360 -242.929 -31.2253 -56.1953 2.56226 264.961 22.9793 0.962104 -190.037 180.31 PRESSAVG: 443360 -261.763 -36.9041 56.123 -9.08878 15.0726 127.563 95.535 35.5713 103.798 GPRESSAVG: 443360 -261.204 -30.4037 63.1075 -11.1406 17.8993 128.522 93.6537 41.2767 101.293 TIMING: 443360 CPU: 1341.59, 0.00292046/step Wall: 1341.59, 0.00292046/step, 0.0459486 hours remaining, 209.324219 MB of memory in use. ENERGY: 443360 712.4495 2223.1284 1955.1987 114.2172 -206073.4244 17650.5444 110.7737 0.0000 34286.5201 -149020.5925 299.4327 -183307.1126 -148926.7125 300.2966 36.6394 67.4473 556085.9410 -47.6307 -47.3374 PRESSURE: 443400 -281.124 54.7062 -55.0999 46.9624 -318.516 -35.1314 -36.9234 -163.073 -200.44 GPRESSURE: 443400 -269.884 68.8548 -25.5066 32.6585 -249.027 50.2551 -46.0502 -184.848 -177.723 PRESSAVG: 443400 -81.5323 -89.0814 -113.025 -81.1199 33.2589 -15.6201 -81.5134 -127.771 60.0743 GPRESSAVG: 443400 -87.3925 -80.1033 -115.711 -81.3966 39.6596 -22.4796 -76.0273 -124.353 58.229 TIMING: 443400 CPU: 1341.7, 0.00293733/step Wall: 1341.7, 0.00293734/step, 0.0461814 hours remaining, 209.324219 MB of memory in use. ENERGY: 443400 729.4106 2050.0786 1977.3270 112.0045 -205558.7397 17359.2331 111.1284 0.0000 34205.2053 -149014.3522 298.7226 -183219.5575 -148912.6609 299.0848 -266.6934 -232.2115 556507.4004 3.9336 3.4987 PRESSURE: 443440 -14.8581 -1.46351 -139.457 26.0755 -70.7306 -142.765 -165.689 -144.108 -232.136 GPRESSURE: 443440 46.0832 24.8401 -60.3796 52.4679 -0.00154869 -73.0447 -168.552 -153.051 -273.279 PRESSAVG: 443440 -115.149 66.2977 -47.4484 66.3894 -62.6257 -57.9113 -35.1934 -133.808 85.4481 GPRESSAVG: 443440 -114.065 59.1692 -36.8632 73.2711 -72.7367 -48.8881 -48.9461 -139.521 92.3533 TIMING: 443440 CPU: 1341.82, 0.00292005/step Wall: 1341.82, 0.00292005/step, 0.0458773 hours remaining, 209.324219 MB of memory in use. ENERGY: 443440 780.8129 2095.6265 1975.3706 116.5720 -206296.8335 17848.7476 119.3047 0.0000 34344.6057 -149015.7934 299.9400 -183360.3991 -148915.1500 299.3828 -105.9084 -75.7325 555841.1516 -30.7754 -31.4828 PRESSURE: 443480 23.8741 -175.677 -171.367 -161.185 -90.1229 -224.52 -144.4 -103.574 49.6777 GPRESSURE: 443480 94.357 -204.035 -92.6047 -218.147 -54.7056 -248.013 -235.408 -32.5101 29.0545 PRESSAVG: 443480 -71.8851 -23.4484 -103.824 4.62786 -17.9777 -62.6051 -100.432 15.9685 -23.2373 GPRESSAVG: 443480 -72.0285 -28.4673 -115.518 -2.67385 -17.9487 -68.4453 -86.7316 18.5535 -23.4688 TIMING: 443480 CPU: 1341.94, 0.00295867/step Wall: 1341.94, 0.00295867/step, 0.0464511 hours remaining, 209.324219 MB of memory in use. ENERGY: 443480 735.0591 2019.3280 2012.5404 107.7888 -206082.7512 17890.5645 118.1467 0.0000 34266.7483 -148932.5755 299.2600 -183199.3238 -148839.9349 299.5628 -5.5237 22.9020 556922.3993 -37.7000 -37.8153 PRESSURE: 443520 128.468 -88.6192 -142.957 -48.7003 -39.7196 -151.349 -123.383 -5.02097 -62.988 GPRESSURE: 443520 143.074 -21.6509 -206.736 -157.677 -4.71491 -108.109 -179.422 23.971 -10.3714 PRESSAVG: 443520 141.421 -168.085 -50.264 -144.563 -81.7206 -73.9955 -33.0769 60.2239 167.619 GPRESSAVG: 443520 144.803 -163.958 -52.4486 -147.351 -78.2802 -74.3936 -36.0913 62.5024 162.3 TIMING: 443520 CPU: 1342.06, 0.00294369/step Wall: 1342.06, 0.00294369/step, 0.0461833 hours remaining, 209.324219 MB of memory in use. ENERGY: 443520 752.6727 2041.0112 1995.8965 112.9450 -206023.2834 17815.9925 108.5639 0.0000 34307.3069 -148888.8947 299.6142 -183196.2016 -148794.0193 300.7872 8.5869 42.6624 556030.2435 75.7733 76.2744 PRESSURE: 443560 -5.51314 -53.144 -339.438 2.81141 92.1781 145.521 -316.446 168.08 346.965 GPRESSURE: 443560 4.3982 -52.7991 -260.671 -16.9394 178.411 37.4754 -343.103 180.676 357.052 PRESSAVG: 443560 -85.259 -81.7962 -194.24 -39.4074 -2.44923 -37.0839 -158.147 58.8998 53.7803 GPRESSAVG: 443560 -87.2029 -86.2491 -191.43 -26.4659 -3.55034 -33.3777 -155.776 58.812 56.2328 TIMING: 443560 CPU: 1342.17, 0.00294557/step Wall: 1342.17, 0.00294556/step, 0.0461799 hours remaining, 209.324219 MB of memory in use. ENERGY: 443560 715.6501 2061.4229 1984.7451 116.2990 -206081.2588 17906.5976 118.5345 0.0000 34350.3055 -148827.7042 299.9898 -183178.0097 -148727.5819 300.3608 144.5433 179.9538 556483.8424 -11.3093 -11.5068 PRESSURE: 443600 44.8054 -15.0307 -185.557 24.0352 33.9229 109.076 -219.11 28.5459 10.0694 GPRESSURE: 443600 86.1457 -68.6154 -203.739 18.9733 50.5711 111.954 -163.829 87.793 65.6067 PRESSAVG: 443600 -32.7866 -79.8542 -212.882 -24.0093 -50.7201 76.5073 -204.52 52.3868 37.8432 GPRESSAVG: 443600 -28.4852 -72.3574 -210.546 -32.5346 -55.9701 68.67 -199.219 50.7714 39.6108 TIMING: 443600 CPU: 1342.29, 0.00292396/step Wall: 1342.29, 0.00292397/step, 0.0458088 hours remaining, 209.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 443600 705.4013 2135.7988 1976.7905 116.3267 -206011.2080 17752.8569 120.8922 0.0000 34420.9800 -148782.1616 300.6070 -183203.1416 -148686.1435 299.4462 29.5992 67.4411 556630.1635 -15.2212 -14.9481 PRESSURE: 443640 -95.5092 205.645 91.7591 215.286 -171.98 16.3244 16.9605 -121.779 230.083 GPRESSURE: 443640 -46.2251 169.679 106.27 175.695 -106.689 -60.0542 -6.84844 -93.8328 217.195 PRESSAVG: 443640 -71.6378 70.4414 14.7566 98.2687 -25.9234 101.836 -54.2371 -31.4743 34.1761 GPRESSAVG: 443640 -77.1339 69.3882 21.5148 100.452 -19.4477 102.972 -59.4778 -32.5548 33.3184 TIMING: 443640 CPU: 1342.41, 0.00302119/step Wall: 1342.41, 0.00302119/step, 0.0472984 hours remaining, 209.324219 MB of memory in use. ENERGY: 443640 760.2187 2110.9374 1961.5048 107.6786 -206043.4373 17794.1759 124.9773 0.0000 34478.6899 -148705.2546 301.1110 -183183.9445 -148602.6187 300.1316 -12.4687 21.4268 556110.6779 -21.1284 -21.0877 PRESSURE: 443680 -111.316 155.701 76.7312 137.869 -115.366 49.9893 -57.1375 -25.7439 -17.6845 GPRESSURE: 443680 -47.2096 248.775 25.7521 108.48 -55.7046 -53.5055 -54.0758 46.3476 -13.2241 PRESSAVG: 443680 55.7017 83.7595 69.3563 70.725 -41.3696 67.5068 -27.6575 -52.8353 124.41 GPRESSAVG: 443680 63.4071 81.6327 75.3433 74.583 -43.0772 63.4247 -35.5648 -52.3609 119.113 TIMING: 443680 CPU: 1342.53, 0.00297706/step Wall: 1342.53, 0.00297706/step, 0.0465744 hours remaining, 209.324219 MB of memory in use. ENERGY: 443680 747.9950 2040.0673 1969.1368 106.4684 -205854.9190 17711.0102 126.0893 0.0000 34426.3772 -148727.7747 300.6541 -183154.1519 -148623.6219 300.3547 -81.4554 -38.7128 557492.2440 46.2473 46.4810 PRESSURE: 443720 -95.1987 -123.048 117.17 -114.932 -36.7701 -129.845 -8.83796 -139.687 11.3092 GPRESSURE: 443720 -21.1455 -33.7655 137.357 -181.689 -10.0358 -173.463 12.8337 -39.5438 6.23776 PRESSAVG: 443720 4.93128 -25.0151 121.402 -22.9035 -24.4531 -112.016 -18.6759 -134.391 -33.0227 GPRESSAVG: 443720 6.01748 -13.3588 100.671 -28.7921 -21.0177 -102.567 -11.6504 -146.569 -37.5253 TIMING: 443720 CPU: 1342.65, 0.00295729/step Wall: 1342.65, 0.00295729/step, 0.0462324 hours remaining, 209.324219 MB of memory in use. ENERGY: 443720 738.2292 2081.0488 1967.1424 119.7751 -205686.2865 17568.8169 123.9455 0.0000 34367.2177 -148720.1108 300.1375 -183087.3286 -148617.4021 300.6295 -40.2199 -8.3145 556848.7748 -17.5148 -17.5085 PRESSURE: 443760 238.27 -79.3276 28.9606 -91.1773 179.747 -126.122 -101.942 -140.428 121.225 GPRESSURE: 443760 242.869 -10.3 -67.9702 -142.066 251.652 -267.782 -28.6205 -29.1512 145.776 PRESSAVG: 443760 -12.7669 -45.32 112.333 -38.5785 176.235 -194.182 -13.1622 -197.612 -81.3743 GPRESSAVG: 443760 -17.8716 -66.7429 124.851 -37.2369 167.76 -198.099 -14.3493 -187.001 -67.5891 TIMING: 443760 CPU: 1342.77, 0.00290314/step Wall: 1342.77, 0.00290314/step, 0.0453535 hours remaining, 209.324219 MB of memory in use. ENERGY: 443760 683.4378 2073.3102 1998.5365 119.7780 -206349.4421 18180.3455 118.4824 0.0000 34480.7009 -148694.8509 301.1285 -183175.5518 -148599.7385 300.9053 179.7472 213.4322 556227.3998 27.3646 27.4331 PRESSURE: 443800 1.15134 48.3126 102.3 27.9653 -216.004 -29.9356 57.2573 -4.79263 -184.83 GPRESSURE: 443800 57.3087 128.93 111.25 -15.9004 -197.452 -7.52422 55.4128 -106.883 -170.996 PRESSAVG: 443800 130.339 -30.1183 11.3332 -56.4334 138.1 -40.1466 -65.7543 -37.5946 -182.597 GPRESSAVG: 443800 130.791 -23.421 9.55686 -63.7112 140.736 -35.8492 -63.9159 -48.2207 -186.626 TIMING: 443800 CPU: 1342.88, 0.00298418/step Wall: 1342.88, 0.00298419/step, 0.0465864 hours remaining, 209.324219 MB of memory in use. ENERGY: 443800 722.0371 2074.8415 2000.9605 107.8927 -205661.8458 17423.5627 119.8097 0.0000 34511.1615 -148701.5802 301.3946 -183212.7416 -148595.7756 300.8622 -133.2276 -103.7132 556424.4260 28.6140 28.3006 PRESSURE: 443840 31.2654 -34.9324 164.075 -44.9946 118.798 14.4399 166.992 44.4291 -72.1402 GPRESSURE: 443840 40.4959 -66.8483 182.279 -83.7466 168.75 25.6342 207.729 37.207 -32.8108 PRESSAVG: 443840 -24.2331 25.1527 71.0886 2.66539 72.7923 -54.6319 38.047 -26.3043 -120.81 GPRESSAVG: 443840 -27.4813 27.6973 67.8073 4.50861 71.986 -60.697 36.0085 -17.957 -117.462 TIMING: 443840 CPU: 1343, 0.00297964/step Wall: 1343, 0.00297964/step, 0.0464823 hours remaining, 209.324219 MB of memory in use. ENERGY: 443840 752.2429 2057.6958 1985.9256 129.6714 -205984.5930 17798.7308 128.8752 0.0000 34490.6697 -148640.7815 301.2156 -183131.4512 -148545.0890 301.3788 25.9744 58.8116 555370.1802 -24.0835 -24.3192 PRESSURE: 443880 133.145 -11.094 -384.472 43.9927 398.596 -81.692 -317.353 -42.3556 86.8428 GPRESSURE: 443880 152.114 -57.9293 -373.132 41.517 422.859 -156.031 -309.964 17.2082 141.092 PRESSAVG: 443880 76.8918 -49.9029 -89.2936 -35.9356 165.207 37.3429 -42.0423 58.8411 -121.733 GPRESSAVG: 443880 76.7931 -49.6662 -88.4297 -33.6481 167.546 40.832 -42.1087 58.6936 -125.02 TIMING: 443880 CPU: 1343.12, 0.00297715/step Wall: 1343.12, 0.00297716/step, 0.0464106 hours remaining, 209.324219 MB of memory in use. ENERGY: 443880 702.8976 2051.5850 1992.4804 112.6875 -206203.0636 17986.5818 125.7131 0.0000 34572.7131 -148658.4053 301.9321 -183231.1183 -148554.5452 301.4288 206.1945 238.6884 554796.3108 40.1220 39.7732 PRESSURE: 443920 208.12 -53.686 -81.2113 90.7994 -16.0203 43.2637 -84.2985 88.3673 -69.56 GPRESSURE: 443920 165.4 -35.2936 -157.949 120.49 109.477 7.83696 -2.54504 112.683 -48.2642 PRESSAVG: 443920 136.821 70.6023 -169.052 182.109 -0.434631 -15.9932 -129.951 28.6499 -66.6518 GPRESSAVG: 443920 138.235 75.2683 -169.593 186.455 -3.54298 -15.3827 -133.598 29.8661 -65.7738 TIMING: 443920 CPU: 1343.24, 0.00298758/step Wall: 1343.24, 0.00298758/step, 0.0465398 hours remaining, 209.324219 MB of memory in use. ENERGY: 443920 724.5837 2012.1358 1988.9767 112.7950 -205927.8486 17889.3844 130.5585 0.0000 34510.3316 -148559.0829 301.3873 -183069.4145 -148460.2182 301.3996 40.8467 75.5376 555724.0154 23.2449 22.9727 PRESSURE: 443960 85.7168 -173.208 84.5833 -30.4464 45.678 30.0196 85.4454 79.3407 -179.658 GPRESSURE: 443960 121.173 -285.822 -57.2827 28.2638 37.5342 35.4348 133.915 172.004 -111.923 PRESSAVG: 443960 83.3176 -96.9573 -57.1595 56.075 -69.091 64.1747 -60.2112 117.195 -69.3164 GPRESSAVG: 443960 78.1247 -108.119 -60.4597 64.4305 -64.8399 69.1843 -61.2367 110.862 -67.7056 TIMING: 443960 CPU: 1343.36, 0.0029786/step Wall: 1343.36, 0.0029786/step, 0.0463669 hours remaining, 209.324219 MB of memory in use. ENERGY: 443960 712.3847 2063.2482 1988.4881 110.3081 -205935.8194 17870.8901 127.6257 0.0000 34450.1414 -148612.7331 300.8617 -183062.8745 -148512.2013 301.4717 -16.0878 15.5950 556258.0193 -18.3633 -18.1402 PRESSURE: 444000 167.39 97.7137 -350.875 145.469 -73.2202 -86.1692 -321.926 -68.0663 15.3859 GPRESSURE: 444000 174.119 64.199 -347.958 112.457 -12.135 -135.421 -268.299 -99.3096 52.612 PRESSAVG: 444000 60.8112 -35.1786 -62.0467 57.0771 -25.3058 13.5871 -53.7881 52.3379 116.239 GPRESSAVG: 444000 64.051 -30.0293 -73.1412 46.0108 -31.1362 5.50812 -40.3893 56.5671 118.704 TIMING: 444000 CPU: 1343.48, 0.00298699/step Wall: 1343.48, 0.00298699/step, 0.0464643 hours remaining, 209.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 444000 781.4187 2097.3726 1973.0833 115.3973 -206297.2024 18206.6142 117.8379 0.0000 34319.5950 -148685.8833 299.7216 -183005.4784 -148596.0545 301.0650 36.5185 71.5321 556237.6671 50.5813 50.5395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 444000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 444000 WRITING COORDINATES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 444000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 444040 -299.067 102.126 -30.3793 97.9705 -454.792 -7.96525 -14.1017 -122.901 -9.55385 GPRESSURE: 444040 -282.158 106.984 -24.5121 120.029 -440.552 -63.2157 -25.0456 -167.153 59.1626 PRESSAVG: 444040 140.194 56.9121 -109.972 73.1876 -110.344 4.49438 -91.1662 -55.9369 -38.9987 GPRESSAVG: 444040 140.887 65.7705 -98.4305 70.0017 -106.746 -1.41718 -107.432 -54.2381 -41.4785 TIMING: 444040 CPU: 1343.78, 0.00738257/step Wall: 1343.78, 0.00738257/step, 0.114758 hours remaining, 209.324219 MB of memory in use. ENERGY: 444040 719.4980 2077.2076 1969.9253 122.8124 -205878.5330 17525.3879 117.1542 0.0000 34672.5949 -148673.9527 302.8044 -183346.5476 -148565.0065 301.0200 -254.4710 -221.1824 556434.6950 -3.0497 -2.4460 PRESSURE: 444080 -379.103 -45.445 -80.6749 -24.606 -361.932 -89.5951 -76.7353 -283.349 7.62239 GPRESSURE: 444080 -368.452 -73.4057 -145.654 20.3364 -281.583 -74.3903 16.8827 -282.743 17.565 PRESSAVG: 444080 15.9456 149.506 -67.3889 150.807 -66.9981 -56.4644 -65.1479 -214.974 130.129 GPRESSAVG: 444080 16.174 146.699 -72.1579 155.642 -66.1783 -52.1261 -63.6956 -206.181 128.61 TIMING: 444080 CPU: 1343.9, 0.00299081/step Wall: 1343.9, 0.00299082/step, 0.0464574 hours remaining, 209.324219 MB of memory in use. ENERGY: 444080 725.2672 2094.7696 1996.5839 117.1409 -205554.5595 17375.0954 122.0810 0.0000 34429.5787 -148694.0429 300.6821 -183123.6216 -148591.7231 300.9693 -244.4709 -210.8234 556922.9778 26.3590 26.2020 PRESSURE: 444120 100.702 -8.53739 41.7593 22.1872 -220.368 -11.0146 15.9041 -177.155 -33.5174 GPRESSURE: 444120 154.632 63.4571 77.9917 55.0377 -153.02 68.3235 69.3283 -198.74 -52.3564 PRESSAVG: 444120 17.8979 -18.7473 -12.8228 9.50587 -102.622 -44.3578 -18.733 -226.885 -38.1588 GPRESSAVG: 444120 20.6067 -20.178 -9.66019 5.41787 -106.061 -42.1269 -8.9026 -243.199 -37.3984 TIMING: 444120 CPU: 1344.02, 0.00300673/step Wall: 1344.02, 0.00300673/step, 0.0466712 hours remaining, 209.324219 MB of memory in use. ENERGY: 444120 772.5781 2137.4344 1959.0103 113.6833 -205940.0346 17879.2561 123.6039 0.0000 34325.7343 -148628.7341 299.7752 -182954.4684 -148539.7063 299.9888 -51.0612 -16.9150 557261.4537 -40.9610 -40.9509 PRESSURE: 444160 413.717 6.84384 184.92 -17.1552 38.2953 81.5266 105.152 -13.6 199.685 GPRESSURE: 444160 402.259 -3.61305 223.375 -50.6764 144.505 133.238 137.134 -20.6153 203.491 PRESSAVG: 444160 197.481 37.6713 101.375 44.3566 -112.06 168.36 48.4707 34.9171 32.7446 GPRESSAVG: 444160 196.763 34.1539 110.948 42.887 -104.833 167.66 41.1663 46.0448 26.0405 TIMING: 444160 CPU: 1344.13, 0.00291677/step Wall: 1344.13, 0.00291677/step, 0.0452423 hours remaining, 209.324219 MB of memory in use. ENERGY: 444160 702.1224 2033.0455 1990.2619 116.2917 -206064.3290 17982.1396 117.0832 0.0000 34429.4339 -148693.9507 300.6808 -183123.3847 -148592.5936 300.2195 217.2325 250.0852 557122.4384 39.3884 39.3237 PRESSURE: 444200 -13.9363 98.9259 39.3629 46.467 69.2952 102.357 -20.8672 69.4789 -66.7452 GPRESSURE: 444200 41.6205 81.8411 72.0667 109.496 74.1437 144.133 14.517 -1.60926 -33.6639 PRESSAVG: 444200 2.04122 -24.4518 162.581 -78.387 47.3282 139.099 92.0154 97.3953 34.8816 GPRESSAVG: 444200 -3.07762 -27.8797 156.907 -63.7285 45.316 146.138 101.278 86.8671 40.7737 TIMING: 444200 CPU: 1344.25, 0.00291294/step Wall: 1344.25, 0.00291294/step, 0.0451506 hours remaining, 209.324219 MB of memory in use. ENERGY: 444200 746.5215 2100.6400 1984.2950 119.9093 -206065.1745 17851.0408 115.3143 0.0000 34415.1792 -148732.2746 300.5563 -183147.4538 -148630.8612 300.7864 -3.7955 27.3668 557467.7129 28.0837 27.6707 PRESSURE: 444240 189.529 343.076 -86.6285 271.053 41.0387 231.331 -104.983 282.646 -283.355 GPRESSURE: 444240 179.765 248.977 -133.974 274.418 94.6221 235.423 -140.698 272.004 -223.552 PRESSAVG: 444240 -22.0732 77.6844 -50.5847 24.0625 -6.04941 184.542 -91.2399 184.151 -57.7805 GPRESSAVG: 444240 -18.9553 90.3871 -33.5697 16.4463 -13.4489 187.467 -107.378 186.143 -54.2714 TIMING: 444240 CPU: 1344.37, 0.00290627/step Wall: 1344.37, 0.00290627/step, 0.0450148 hours remaining, 209.324219 MB of memory in use. ENERGY: 444240 712.6796 2066.0925 1966.4605 104.0693 -205998.9313 17834.8700 116.6387 0.0000 34365.8562 -148832.2645 300.1256 -183198.1207 -148731.4318 300.1546 -17.5959 16.9450 557667.5407 -28.6344 -28.8919 PRESSURE: 444280 -11.7888 83.1548 -119.986 25.7654 218.007 109.996 -107.57 200.411 114.485 GPRESSURE: 444280 31.403 95.4585 -91.4587 76.3121 226.473 223.04 -82.2685 265.453 171.73 PRESSAVG: 444280 -85.5004 184.221 -61.146 115.749 109.106 74.3606 -61.3712 166.537 66.332 GPRESSAVG: 444280 -86.5028 177.6 -64.3117 121.629 112.721 63.5857 -54.0996 173.068 61.8494 TIMING: 444280 CPU: 1344.48, 0.00290096/step Wall: 1344.48, 0.00290095/step, 0.0449003 hours remaining, 209.324219 MB of memory in use. ENERGY: 444280 753.3414 2057.4884 1952.2069 116.1100 -206242.6470 17861.8819 114.1195 0.0000 34522.6451 -148864.8539 301.4948 -183387.4990 -148768.7001 299.8363 106.9009 143.2019 556769.3031 29.9793 29.3558 LDB: ============= START OF LOAD BALANCING ============== 1347.89 LDB: ============== END OF LOAD BALANCING =============== 1347.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1347.89 PRESSURE: 444320 -68.9147 12.6271 -93.7405 -15.7393 25.3731 -74.0118 -6.58943 -0.880527 296.09 GPRESSURE: 444320 -25.3911 2.94423 -75.8383 13.1785 35.9952 -48.5107 -6.93456 -0.666666 345.104 PRESSAVG: 444320 17.8086 34.4647 -61.7545 -12.9256 45.516 37.9782 -9.13609 119.469 56.3738 GPRESSAVG: 444320 19.0334 32.8798 -60.3719 -24.1139 43.2153 37.9698 -8.19817 115.131 57.7734 TIMING: 444320 CPU: 1344.6, 0.0029475/step Wall: 1344.6, 0.0029475/step, 0.045588 hours remaining, 210.097656 MB of memory in use. ENERGY: 444320 727.6911 2055.8483 1977.6079 105.1852 -206128.7794 17953.7205 115.6207 0.0000 34289.7103 -148903.3954 299.4606 -183193.1057 -148802.1093 300.6639 84.1829 118.5694 557517.5456 39.8995 40.0074 PRESSURE: 444360 -228.969 -28.8442 -147.564 2.9192 238.546 107.69 -89.7551 118.613 85.6384 GPRESSURE: 444360 -182.947 -29.0927 -48.2953 -16.7832 268.738 146.233 -172.698 60.3483 110.409 PRESSAVG: 444360 -103.886 -37.2415 -151.924 -27.8809 -47.3632 -13.1884 -71.7516 31.1165 12.7793 GPRESSAVG: 444360 -100.807 -43.6472 -168.653 -23.7603 -47.3446 -14.4321 -70.5179 28.646 7.99206 TIMING: 444360 CPU: 1344.72, 0.00291591/step Wall: 1344.72, 0.00291591/step, 0.0450671 hours remaining, 210.097656 MB of memory in use. ENERGY: 444360 726.7906 2119.4976 1980.1404 116.8200 -206174.9067 18003.9697 117.3682 0.0000 34195.2526 -148915.0675 298.6356 -183110.3201 -148821.0216 299.9670 31.7385 65.3999 558042.1135 -46.1566 -46.7197 LDB: ============= START OF LOAD BALANCING ============== 1348.18 LDB: Largest compute 4820 load 0.028830 is 24.5% of average load 0.117862 LDB: Average compute 0.001719 is 1.5% of average load 0.117862 LDB: TIME 1348.19 LOAD: AVG 0.117862 MAX 0.16066 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 210.098 MB LDB: TIME 1348.19 LOAD: AVG 0.117862 MAX 0.16066 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: TIME 1348.19 LOAD: AVG 0.117862 MAX 0.16066 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1348.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1348.19 PRESSURE: 444400 12.3647 -29.2772 4.92082 31.7663 91.8414 -2.05641 62.8164 -64.3622 -102.481 GPRESSURE: 444400 77.2416 -107.923 81.0345 11.6736 119.356 52.3239 -31.8791 -121.98 -96.1847 PRESSAVG: 444400 105.035 -40.378 -112.65 9.79171 -7.54914 47.0004 -50.4274 16.516 -49.5661 GPRESSAVG: 444400 100.529 -28.5332 -118.328 7.60268 -10.2569 47.7563 -48.2947 12.363 -42.4352 TIMING: 444400 CPU: 1344.84, 0.00315136/step Wall: 1344.84, 0.00315136/step, 0.0486711 hours remaining, 207.011719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 444400 704.0592 2089.5914 1972.9944 113.4957 -205953.5994 17821.0252 114.0074 0.0000 34284.8240 -148853.6020 299.4179 -183138.4261 -148763.3918 299.2752 0.5752 33.4709 558102.9471 15.9732 15.9458 PRESSURE: 444440 -391.183 -3.80998 24.4289 75.5113 -301.892 -33.8325 97.8496 -131.669 -379.402 GPRESSURE: 444440 -345.72 26.9364 156.111 74.8274 -259.944 -22.1532 4.95332 -156.551 -368.64 PRESSAVG: 444440 -32.357 -96.0341 -78.4291 -28.1599 42.9383 11.7959 -10.8593 -70.0586 -96.4006 GPRESSAVG: 444440 -32.383 -111.431 -59.9811 -34.0264 44.3972 10.3554 -12.4244 -58.6283 -100.526 TIMING: 444440 CPU: 1344.96, 0.00289309/step Wall: 1344.96, 0.00289309/step, 0.04465 hours remaining, 207.214844 MB of memory in use. ENERGY: 444440 743.4563 2062.7242 1987.7451 116.4860 -205713.6394 17425.5941 112.1737 0.0000 34378.4949 -148886.9650 300.2359 -183265.4599 -148794.2863 299.1364 -357.4923 -324.7679 558643.7371 -28.6064 -29.5038 PRESSURE: 444480 85.6386 -39.6983 -2.68446 -13.017 -27.2482 -28.1293 -12.7728 -118.736 -374.497 GPRESSURE: 444480 82.9965 -15.6717 5.54341 -22.9056 28.7638 13.3946 11.5409 -158.9 -321.658 PRESSAVG: 444480 50.8554 -50.8248 -21.5192 9.05007 -23.9089 -61.8076 12.5546 -154.03 -112.731 GPRESSAVG: 444480 44.7209 -39.7151 -32.3585 10.0862 -20.3848 -59.9534 19.1771 -156.389 -109.278 TIMING: 444480 CPU: 1345.08, 0.00292665/step Wall: 1345.08, 0.00292665/step, 0.0451354 hours remaining, 207.214844 MB of memory in use. ENERGY: 444480 747.6984 2140.6543 1966.4024 111.6188 -206173.3708 17951.5740 114.1064 0.0000 34255.8040 -148885.5124 299.1645 -183141.3163 -148783.3504 299.4390 -105.3690 -69.9660 557941.1422 -28.5947 -28.3139 PRESSURE: 444520 439.258 -37.3358 9.39734 -110.646 -226.162 69.4374 68.9269 49.4928 -10.6696 GPRESSURE: 444520 487.307 -96.085 -11.4048 -70.889 -172.411 -29.5931 131.528 111.513 1.6578 PRESSAVG: 444520 194.964 43.4964 85.6464 14.8213 -63.0637 25.657 105.561 -32.2121 -12.3507 GPRESSAVG: 444520 203.956 29.0801 84.5971 25.6675 -66.9883 30.3453 102.119 -43.9653 -17.5553 TIMING: 444520 CPU: 1345.19, 0.00288793/step Wall: 1345.19, 0.00288794/step, 0.0445063 hours remaining, 207.214844 MB of memory in use. ENERGY: 444520 718.7717 2107.0346 1986.4793 121.2093 -206191.3547 17975.2532 119.0395 0.0000 34192.6031 -148970.9639 298.6125 -183163.5670 -148881.0853 299.6034 67.4753 105.5180 557226.9407 39.8498 39.8041 PRESSURE: 444560 -189.049 205.626 22.9582 108.06 5.54372 -246.412 90.3582 -195.349 118.069 GPRESSURE: 444560 -120.248 212.371 -7.45068 14.3605 -24.7683 -347.653 133.222 -207.823 193.633 PRESSAVG: 444560 69.0894 -12.3877 -37.0224 -111.112 -104.426 -98.6441 43.4692 -86.3707 90.9331 GPRESSAVG: 444560 66.1216 11.4135 -34.9769 -128.515 -106.78 -94.9401 41.3908 -81.8857 95.1823 TIMING: 444560 CPU: 1345.31, 0.00292885/step Wall: 1345.31, 0.00292885/step, 0.0451042 hours remaining, 207.214844 MB of memory in use. ENERGY: 444560 733.0790 2008.2532 2002.1840 117.7387 -205970.2058 17773.5993 114.8501 0.0000 34231.8525 -148988.6491 298.9553 -183220.5016 -148888.4673 298.5393 -21.8119 16.2054 557322.5398 18.5321 18.1747 PRESSURE: 444600 -29.1226 -91.4394 -45.588 -149.988 -133.932 -34.5048 -55.3258 -4.4478 440.452 GPRESSURE: 444600 10.6992 -62.8204 -23.583 -98.3655 -95.0234 -117.594 -76.3905 74.1045 460.423 PRESSAVG: 444600 -69.3213 42.159 12.2569 -27.4742 -23.2687 -96.2365 50.8033 -51.0099 130.452 GPRESSAVG: 444600 -75.0389 36.7586 14.1839 -18.8481 -18.2678 -104.537 55.8437 -52.1101 131.053 TIMING: 444600 CPU: 1345.43, 0.00295286/step Wall: 1345.43, 0.00295287/step, 0.0454413 hours remaining, 207.214844 MB of memory in use. ENERGY: 444600 716.6852 2121.1265 2011.9661 100.7305 -206187.3936 17882.5168 127.8472 0.0000 34201.1500 -149025.3713 298.6871 -183226.5213 -148927.6389 298.6618 92.4659 125.3661 556766.2965 12.6205 12.5820 PRESSURE: 444640 98.1148 123.194 80.0972 81.5633 -56.3149 134.991 -13.9776 284.76 108.228 GPRESSURE: 444640 91.4076 61.733 87.2913 123.515 -2.72603 188.752 -69.6372 259.225 152.177 PRESSAVG: 444640 -32.2887 35.4144 18.625 -33.9956 -53.9502 -22.5102 -39.8762 59.4771 139.639 GPRESSAVG: 444640 -32.1987 26.8504 16.041 -26.3053 -54.4949 -24.8333 -46.1022 73.1591 138.641 TIMING: 444640 CPU: 1345.54, 0.00295398/step Wall: 1345.54, 0.00295398/step, 0.0454257 hours remaining, 207.214844 MB of memory in use. ENERGY: 444640 726.7695 2067.9011 1970.7572 114.7042 -206161.2191 17837.4591 123.4903 0.0000 34302.6054 -149017.5322 299.5732 -183320.1376 -148921.4983 298.5113 50.0093 80.2862 557231.9430 17.8000 17.3156 PRESSURE: 444680 -104.422 11.4816 120.946 70.4769 -119.393 -98.3857 0.295735 14.6677 201.081 GPRESSURE: 444680 -79.029 40.7048 155.566 129.398 -48.4386 -142.918 -51.5757 -25.0548 208.266 PRESSAVG: 444680 17.1336 101.483 68.4437 117.082 3.97394 -63.6686 -48.7575 94.1095 -10.6128 GPRESSAVG: 444680 18.0608 104.986 69.1072 115.999 5.11751 -52.6312 -45.5311 77.5781 -13.223 TIMING: 444680 CPU: 1345.66, 0.0029012/step Wall: 1345.66, 0.0029012/step, 0.0445817 hours remaining, 207.214844 MB of memory in use. ENERGY: 444680 776.0536 2087.6743 1965.5596 109.9346 -206384.9857 17848.3644 107.7417 0.0000 34549.2358 -148940.4216 301.7271 -183489.6574 -148848.0779 299.6720 -7.5780 26.9327 557179.8676 3.4982 3.3184 PRESSURE: 444720 -78.6283 26.5201 -26.7705 141.781 307.257 42.5435 -44.1718 76.4933 138.299 GPRESSURE: 444720 -17.2508 62.0215 -89.0323 14.9319 305.883 -0.523332 -80.1292 98.3141 190.786 PRESSAVG: 444720 -61.3084 20.9777 -9.34299 121.968 103.273 11.1249 -79.1543 79.4602 44.463 GPRESSAVG: 444720 -60.5434 9.29801 -4.47704 115.883 105.08 4.09727 -87.4454 92.2297 43.3292 TIMING: 444720 CPU: 1345.78, 0.00294592/step Wall: 1345.78, 0.00294592/step, 0.0452362 hours remaining, 207.214844 MB of memory in use. ENERGY: 444720 754.5277 2108.0629 1965.8102 121.0072 -206049.4458 17833.5464 112.1832 0.0000 34205.1913 -148949.1169 298.7224 -183154.3082 -148853.4232 299.3404 122.3093 159.8060 557002.0786 28.8093 29.2885 PRESSURE: 444760 -258.516 -305.51 -188.141 -187.295 -159.551 126.241 -82.4562 76.2592 -127.388 GPRESSURE: 444760 -191.796 -296.031 -140.919 -202.814 -120.775 71.8406 -135.213 3.41547 -115.949 PRESSAVG: 444760 -91.7824 -169.5 -143.283 -45.8588 97.7731 93.6819 -89.7748 83.6732 10.8394 GPRESSAVG: 444760 -93.8064 -160.464 -146.706 -37.8136 96.1474 94.0851 -88.9427 83.4759 13.4131 TIMING: 444760 CPU: 1345.9, 0.00297185/step Wall: 1345.9, 0.00297185/step, 0.0456014 hours remaining, 207.214844 MB of memory in use. ENERGY: 444760 705.1529 2110.1223 1980.1226 108.3144 -205512.3205 17500.5771 121.8106 0.0000 34108.6209 -148877.5995 297.8791 -182986.2205 -148782.3952 298.4481 -181.8181 -142.8398 558452.1491 5.6100 5.2514 PRESSURE: 444800 -218.588 40.3364 -182.428 83.211 -8.33354 146.445 -90.2797 43.6883 -49.7084 GPRESSURE: 444800 -164.3 38.7896 -133.401 92.3214 -22.2065 194.224 -58.549 -17.0829 15.6244 PRESSAVG: 444800 -69.1386 -50.4728 -50.7646 31.7171 -1.87333 99.5087 53.5908 12.6595 84.469 GPRESSAVG: 444800 -63.2784 -58.4224 -54.6784 24.7528 -6.07421 107.862 61.6829 10.2575 82.2413 TIMING: 444800 CPU: 1346.02, 0.00295241/step Wall: 1346.02, 0.00295241/step, 0.0452703 hours remaining, 207.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 444800 735.3673 2074.0997 1981.9832 129.7302 -206318.8218 17847.6317 117.6315 0.0000 34531.0866 -148901.2916 301.5686 -183432.3782 -148805.2509 298.6589 -92.2101 -56.9607 557999.8037 4.4857 4.2962 PRESSURE: 444840 -49.0335 75.8072 -12.651 69.2023 -222.566 16.6819 -56.9148 -24.6175 24.7556 GPRESSURE: 444840 10.0031 53.0469 -17.2577 80.2766 -239.071 -69.0644 28.0897 -66.497 80.02 PRESSAVG: 444840 -82.5976 78.2112 -55.3215 84.1821 -81.9529 50.4681 -27.4962 -28.9163 60.9182 GPRESSAVG: 444840 -90.6396 79.8896 -51.8796 95.2202 -82.9676 45.1406 -36.2479 -28.7981 69.539 TIMING: 444840 CPU: 1346.13, 0.00297838/step Wall: 1346.13, 0.00297838/step, 0.0456355 hours remaining, 207.214844 MB of memory in use. ENERGY: 444840 750.5783 2009.2448 1982.6761 106.6663 -206081.0031 17752.7117 120.8091 0.0000 34327.3634 -149030.9534 299.7894 -183358.3169 -148932.9137 299.5880 -82.2814 -49.6826 558517.1131 -34.5441 -34.6894 PRESSURE: 444880 -17.4565 20.7216 -57.8731 -2.78621 -255.591 -31.1595 -93.2668 18.632 -98.021 GPRESSURE: 444880 -17.1793 54.3005 -174.478 -31.0151 -190.117 -49.3092 -122.385 42.2651 -60.0113 PRESSAVG: 444880 122.395 83.0262 -36.955 66.8512 -199.516 77.8369 -102.935 85.5788 141.619 GPRESSAVG: 444880 120.982 77.1358 -33.4247 70.0619 -192.031 72.7742 -94.3059 89.9736 136.406 TIMING: 444880 CPU: 1346.25, 0.00297527/step Wall: 1346.25, 0.00297527/step, 0.0455547 hours remaining, 207.214844 MB of memory in use. ENERGY: 444880 759.2806 2076.5691 1978.0835 122.0154 -205926.4803 17708.6762 110.2554 0.0000 34162.3278 -149009.2724 298.3481 -183171.6002 -148912.5948 298.9388 -123.6895 -89.1026 558659.3555 21.4997 21.7856 PRESSURE: 444920 105.691 -40.3535 93.3593 -48.3618 -386.853 -60.6294 75.8932 8.51666 -298.654 GPRESSURE: 444920 158.788 6.72677 140.594 -92.0522 -352.8 -64.8229 -2.40506 -34.6966 -284.039 PRESSAVG: 444920 22.2124 17.0968 2.93008 -0.213781 -146.365 -132.028 -8.24546 -61.0342 106.874 GPRESSAVG: 444920 26.9927 25.6204 -0.771002 -10.3928 -146.813 -130.261 -18.8972 -50.3712 102.212 TIMING: 444920 CPU: 1346.37, 0.00298448/step Wall: 1346.37, 0.00298448/step, 0.0456626 hours remaining, 207.214844 MB of memory in use. ENERGY: 444920 738.2583 2053.2865 1987.0486 127.0271 -205870.4246 17713.3079 108.0150 0.0000 34134.3848 -149009.0964 298.1041 -183143.4813 -148916.8583 298.2284 -193.2716 -159.3504 560043.0083 -5.7596 -5.8694 PRESSURE: 444960 163.213 -60.7229 -25.9346 -11.5739 57.0922 -17.5096 -2.14405 21.2554 71.0898 GPRESSURE: 444960 130.991 -57.7159 12.7903 41.4209 108.513 139.928 -46.8282 -44.9119 142.75 PRESSAVG: 444960 138.085 -49.3758 40.501 -30.1282 -174.147 -46.7735 33.9267 8.91591 82.1755 GPRESSAVG: 444960 139.515 -45.8746 47.1795 -28.1235 -174.747 -41.6379 42.3912 -1.70927 79.8313 TIMING: 444960 CPU: 1346.49, 0.00299356/step Wall: 1346.49, 0.00299356/step, 0.0457681 hours remaining, 207.214844 MB of memory in use. ENERGY: 444960 745.3602 2085.4254 2027.3666 108.2598 -206340.2845 18110.8896 110.0682 0.0000 34257.8748 -148895.0399 299.1825 -183152.9146 -148795.3344 298.9322 97.1317 127.4183 559410.8291 15.3713 14.8664 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 445000 -51.4996 -170.222 30.4724 -81.7077 -14.7902 112.7 104.643 97.4683 167.75 GPRESSURE: 445000 -15.7408 -176.809 -34.1437 -84.5778 -12.5682 133.055 77.9119 48.6896 224.48 PRESSAVG: 445000 11.2675 -103.068 -63.4745 -34.8391 -72.1819 -120.789 -12.3127 -106.751 71.7032 GPRESSAVG: 445000 8.82959 -104.4 -69.767 -38.1584 -74.6837 -128.504 -5.7051 -111.702 77.0794 TIMING: 445000 CPU: 1346.63, 0.00337654/step Wall: 1346.63, 0.00337654/step, 0.051586 hours remaining, 207.214844 MB of memory in use. ENERGY: 445000 714.2963 2106.4876 1987.2925 113.6702 -206358.1102 17976.9262 115.9239 0.0000 34449.3091 -148894.2044 300.8544 -183343.5135 -148794.5700 298.4626 33.8199 65.3902 559252.5158 3.5963 3.7418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 PRESSURE: 445040 47.6162 -75.4333 -342.414 16.7046 60.0803 40.6811 -255.43 36.7854 25.1824 GPRESSURE: 445040 77.0846 -66.9844 -381.656 -8.04335 78.0033 29.0844 -215.165 72.517 83.2538 PRESSAVG: 445040 35.9012 -79.1861 -131.306 13.5318 -48.6138 67.1677 -42.9104 49.0176 20.2396 GPRESSAVG: 445040 39.2363 -84.371 -131.893 15.5928 -53.4159 72.4209 -56.2914 54.0011 21.9217 TIMING: 445040 CPU: 1346.75, 0.00303988/step Wall: 1346.75, 0.00303988/step, 0.0464089 hours remaining, 207.214844 MB of memory in use. ENERGY: 445040 735.8079 2171.5139 1978.1258 111.3807 -206219.7332 17941.8574 119.5714 0.0000 34105.9669 -149055.5092 297.8559 -183161.4761 -148962.7109 298.9109 44.2930 79.4472 558709.2745 2.5090 2.5807 PRESSURE: 445080 -110.512 22.2266 99.1432 111.532 -30.9246 -34.9987 68.6547 34.3599 252.375 GPRESSURE: 445080 -82.5287 14.4546 90.6675 83.4348 33.757 -32.8853 6.02209 77.0698 252.354 PRESSAVG: 445080 23.6736 -23.0804 -29.4203 66.8538 -2.34304 -72.6736 2.22716 -50.5686 66.9137 GPRESSAVG: 445080 23.3044 -17.7144 -30.7437 62.8123 8.36944 -79.5887 3.58856 -57.0948 54.7931 TIMING: 445080 CPU: 1346.87, 0.0029816/step Wall: 1346.87, 0.0029816/step, 0.045486 hours remaining, 207.214844 MB of memory in use. ENERGY: 445080 737.8797 2104.6488 1982.8775 117.6997 -206534.2338 18152.7111 117.0012 0.0000 34286.0531 -149035.3627 299.4286 -183321.4158 -148942.0357 299.0984 36.9796 67.8606 558045.0721 29.4148 28.8223 PRESSURE: 445120 69.9158 51.9317 76.2645 84.4668 32.2758 20.9967 -23.994 106.413 16.305 GPRESSURE: 445120 63.7426 64.5136 135.272 -11.2563 102.596 -48.3971 -68.7373 127.305 46.9788 PRESSAVG: 445120 11.2333 -5.57627 68.6245 63.063 -19.0021 -47.6576 9.75106 54.2946 -55.8334 GPRESSAVG: 445120 11.4015 -7.11906 72.0742 75.7739 -24.1299 -45.5568 12.8511 58.6459 -51.069 TIMING: 445120 CPU: 1346.99, 0.00299841/step Wall: 1346.99, 0.00299841/step, 0.045709 hours remaining, 207.214844 MB of memory in use. ENERGY: 445120 723.6835 2054.5424 1998.9213 111.6055 -206015.4558 17708.9055 120.5973 0.0000 34174.7782 -149122.4220 298.4568 -183297.2003 -149036.7500 299.1840 39.4989 71.1059 558106.5470 -21.2007 -21.2658 PRESSURE: 445160 127.914 114.723 146.963 74.2008 463.142 -128.082 -20.4259 -104.081 202.699 GPRESSURE: 445160 148.111 141.822 213.033 -25.5992 527.169 -174.203 -54.4153 -32.0633 214.871 PRESSAVG: 445160 -27.9303 58.9861 227.683 45.647 160.921 -2.21542 99.8012 53.1722 -12.7367 GPRESSAVG: 445160 -32.1835 54.7573 221.307 36.2914 161.871 -8.15044 98.724 62.5423 -9.85951 TIMING: 445160 CPU: 1347.11, 0.00300841/step Wall: 1347.11, 0.00300841/step, 0.0458281 hours remaining, 207.214844 MB of memory in use. ENERGY: 445160 743.8690 2113.0623 1977.5360 122.5815 -206672.3191 18256.6488 119.4678 0.0000 34181.7493 -149157.4045 298.5177 -183339.1538 -149058.0191 299.7555 264.5847 296.7169 557107.6408 40.0846 39.9427 PRESSURE: 445200 -21.0957 123.984 165.924 79.5285 95.9069 150.749 28.1385 112.652 390.665 GPRESSURE: 445200 -15.0181 137.011 149.147 39.7899 153.605 81.0289 116.192 161.213 431.38 PRESSAVG: 445200 35.565 18.9607 249.233 -15.8452 124.968 94.3304 91.1801 84.9752 -110.31 GPRESSAVG: 445200 39.1162 28.1087 253.504 -12.1103 119.912 102.697 89.2975 75.4918 -108.649 TIMING: 445200 CPU: 1347.23, 0.00299527/step Wall: 1347.23, 0.00299527/step, 0.0455947 hours remaining, 207.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 445200 710.6851 2130.5482 1988.4624 133.6004 -206748.6385 18224.3569 113.8827 0.0000 34302.7738 -149144.3289 299.5747 -183447.1027 -149049.1627 298.4227 155.1588 189.9889 556934.6605 16.7409 16.7931 PRESSURE: 445240 149.747 -46.0928 177.701 -96.5195 173.015 122.148 69.3493 119.214 -70.8917 GPRESSURE: 445240 201.552 -97.5352 287.816 -37.6431 135.044 89.0933 35.6512 70.6206 4.17312 PRESSAVG: 445240 88.2978 130.901 226.169 85.4453 31.4562 64.5576 105.461 42.1761 -96.9305 GPRESSAVG: 445240 79.7649 132.782 217.347 91.4582 37.5689 56.0958 112.128 36.6812 -94.4432 TIMING: 445240 CPU: 1347.35, 0.00297125/step Wall: 1347.35, 0.00297125/step, 0.045196 hours remaining, 207.214844 MB of memory in use. ENERGY: 445240 723.0245 2105.8905 2016.9082 118.2801 -206241.4937 18009.9245 117.8760 0.0000 33998.1113 -149151.4787 296.9140 -183149.5899 -149062.4717 298.5937 83.9567 113.5898 557587.2406 7.6079 7.6302 PRESSURE: 445280 -100.352 129.243 89.8268 13.265 193.341 243.904 84.5915 250.3 -226.785 GPRESSURE: 445280 -103.996 127.035 34.0511 23.5571 235.785 256.433 53.9408 253.924 -172.207 PRESSAVG: 445280 -94.4929 62.9846 134.03 -21.0093 50.8274 133.656 65.4476 131.584 -100.789 GPRESSAVG: 445280 -86.0535 61.1186 137.184 -40.3428 45.0354 137.526 67.105 148.946 -102.687 TIMING: 445280 CPU: 1347.47, 0.00299756/step Wall: 1347.47, 0.00299756/step, 0.045563 hours remaining, 207.214844 MB of memory in use. ENERGY: 445280 731.7651 2090.6950 1965.5486 111.9164 -206211.5146 17699.3544 115.4564 0.0000 34353.4258 -149143.3529 300.0170 -183496.7787 -149037.1596 299.1002 -44.5987 -13.4725 556897.6248 -48.1516 -47.9019 PRESSURE: 445320 -11.7187 -23.1587 -135.501 -200.181 -359.718 92.9409 -3.98597 55.2631 -73.6707 GPRESSURE: 445320 48.7513 25.7289 -47.589 -250.404 -313.251 38.5133 -105.129 90.2511 -92.2972 PRESSAVG: 445320 129.634 113.027 -148.827 -37.6567 11.4742 79.6853 -78.3962 65.5867 -135.592 GPRESSAVG: 445320 121.985 95.2282 -147.559 -22.0896 17.3961 84.456 -80.7692 54.6204 -135.086 TIMING: 445320 CPU: 1347.59, 0.00299589/step Wall: 1347.59, 0.0029959/step, 0.0455043 hours remaining, 207.214844 MB of memory in use. ENERGY: 445320 763.8968 2166.9410 1977.1627 136.5528 -206168.5631 17628.8945 122.2085 0.0000 34290.4740 -149082.4328 299.4672 -183372.9068 -148988.6907 299.6672 -148.3690 -118.9323 557280.0228 1.8391 1.4317 PRESSURE: 445360 54.0268 -95.2217 -253.17 -175.372 6.25579 22.7287 -138.799 -28.7834 -241.56 GPRESSURE: 445360 88.4688 -146.449 -279.209 -84.2843 17.9876 -18.8805 -164.739 19.8772 -189.899 PRESSAVG: 445360 147.526 18.463 -207.989 -114.843 -102.653 -16.2215 -99.9523 -64.5772 -33.9113 GPRESSAVG: 445360 160.133 39.0189 -204.458 -125.011 -110.733 -10.6145 -98.5451 -63.5239 -37.1151 TIMING: 445360 CPU: 1347.71, 0.00297604/step Wall: 1347.71, 0.00297604/step, 0.0451697 hours remaining, 207.214844 MB of memory in use. ENERGY: 445360 735.9616 2116.3261 1959.1194 101.1447 -205987.1096 17750.6526 126.5413 0.0000 34152.2953 -149045.0687 298.2605 -183197.3640 -148942.4270 299.0739 -60.4258 -27.8144 557575.9195 3.6539 4.0951 PRESSURE: 445400 -11.5868 42.0069 -77.1476 81.45 -181.108 18.5413 57.1997 -8.77593 85.623 GPRESSURE: 445400 7.17613 21.2428 -28.1629 5.58245 -92.5019 42.5948 16.5152 -67.0998 88.1188 PRESSAVG: 445400 15.2079 1.19245 -111.952 -11.2412 23.5477 -28.8506 25.2109 -65.3347 -34.4221 GPRESSAVG: 445400 6.03428 -5.02296 -116.401 -17.5993 27.8953 -30.857 25.2778 -71.2191 -29.8735 TIMING: 445400 CPU: 1347.83, 0.00298906/step Wall: 1347.83, 0.00298906/step, 0.0453341 hours remaining, 207.214844 MB of memory in use. ENERGY: 445400 724.1896 2128.8071 1952.5142 115.9489 -206256.8232 17761.3571 111.4745 0.0000 34368.0915 -149094.4403 300.1451 -183462.5318 -148993.9691 299.5953 -35.6907 0.9310 557464.6916 1.4445 1.3520 PRESSURE: 445440 126.725 111.95 -56.2754 139.188 -84.994 184.551 -51.6126 174.151 197.279 GPRESSURE: 445440 103.18 43.3021 -84.4349 156.189 -20.19 240.782 13.6956 119.461 259.555 PRESSAVG: 445440 13.5663 83.3004 -92.447 119.557 -155.182 65.8363 -12.4393 35.7365 95.1332 GPRESSAVG: 445440 17.1021 94.8497 -78.518 120.529 -155.102 56.0514 -22.7942 49.5542 91.4767 TIMING: 445440 CPU: 1347.94, 0.00293364/step Wall: 1347.94, 0.00293364/step, 0.0444609 hours remaining, 207.214844 MB of memory in use. ENERGY: 445440 735.1726 2095.9849 1970.5738 113.0215 -206281.6816 17805.3703 111.4566 0.0000 34400.6623 -149049.4395 300.4295 -183450.1019 -148946.7215 299.8610 79.6701 114.1817 556629.4510 -15.4943 -15.5077 PRESSURE: 445480 335.707 30.4774 19.5974 57.7042 17.9021 51.6121 -54.3947 61.7085 50.7145 GPRESSURE: 445480 348.31 -78.0389 88.3057 33.2415 68.6284 43.8993 -60.0164 4.18622 82.6647 PRESSAVG: 445480 38.4264 -44.1661 119.04 -10.5354 -76.4924 -11.093 92.6673 -0.212541 76.5288 GPRESSAVG: 445480 43.321 -61.7369 108.854 0.815899 -77.984 -25.2474 108.112 -0.298966 73.8817 TIMING: 445480 CPU: 1348.06, 0.0029572/step Wall: 1348.06, 0.00295719/step, 0.0447851 hours remaining, 207.214844 MB of memory in use. ENERGY: 445480 745.3406 2129.7710 1972.3131 107.2078 -206414.9814 18052.5370 112.3399 0.0000 34211.3159 -149084.1561 298.7759 -183295.4720 -148987.9317 299.8738 134.7744 166.5343 556268.5183 12.8209 13.0729 PRESSURE: 445520 -163.608 37.3434 238.972 40.7018 -52.6138 -5.99159 174.794 5.34302 202.624 GPRESSURE: 445520 -162.404 -2.18092 203.239 168.341 -38.3435 57.6929 201.357 -6.84663 284.691 PRESSAVG: 445520 72.4823 -22.4591 208.083 -7.97699 -68.3889 82.5099 111.57 98.3908 -0.525898 GPRESSAVG: 445520 68.2202 -19.2359 216.519 -4.01379 -69.9904 98.527 101.833 89.3489 3.77903 TIMING: 445520 CPU: 1348.18, 0.00292076/step Wall: 1348.18, 0.00292076/step, 0.0442008 hours remaining, 207.214844 MB of memory in use. ENERGY: 445520 737.8348 2083.7157 1960.9023 123.2763 -206154.7032 17840.4533 115.0370 0.0000 34217.6522 -149075.8317 298.8313 -183293.4839 -148980.3878 299.2695 -4.5325 27.9811 557337.1138 1.1892 0.6696 PRESSURE: 445560 62.3105 94.0928 5.34167 21.3656 -94.8386 115.95 -15.3019 74.0208 254.002 GPRESSURE: 445560 151.199 90.1521 23.4871 15.0813 -56.6823 140.828 62.7745 81.1602 234.287 PRESSAVG: 445560 -82.449 -102.331 91.8946 -141.559 -24.9133 60.6891 54.5953 39.6337 115.171 GPRESSAVG: 445560 -77.3339 -98.121 81.8114 -151.463 -23.3967 64.112 62.3637 34.6379 109.745 TIMING: 445560 CPU: 1348.29, 0.00291863/step Wall: 1348.29, 0.00291863/step, 0.0441361 hours remaining, 207.214844 MB of memory in use. ENERGY: 445560 784.2677 2029.2363 1972.0290 125.7001 -206555.7470 18263.9558 114.9615 0.0000 34224.1254 -149041.4713 298.8878 -183265.5966 -148949.0320 299.1527 73.8247 109.6012 557700.5760 2.6031 3.0049 PRESSURE: 445600 419.142 205.476 -26.3704 118.48 100.841 121.126 -53.5541 110.768 91.0147 GPRESSURE: 445600 521.518 101.946 39.3366 115.981 114.328 130.41 -63.4405 161.03 81.1093 PRESSAVG: 445600 43.8142 134.895 103.091 51.2924 -135.043 148.415 88.5826 118.383 105.448 GPRESSAVG: 445600 44.5232 129.269 111.208 55.9753 -132.804 155.288 74.776 114.339 102.8 TIMING: 445600 CPU: 1348.41, 0.00287478/step Wall: 1348.41, 0.00287478/step, 0.0434411 hours remaining, 207.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 445600 739.9485 2075.3452 1998.8728 114.7437 -206721.0970 18342.4551 111.7906 0.0000 34283.5779 -149054.3631 299.4070 -183337.9410 -148964.5308 299.3137 203.6660 238.9852 556898.0920 4.7396 4.8397 PRESSURE: 445640 130.6 -68.7303 45.1354 -103.034 -90.8677 -14.1088 16.521 -27.1993 -1.90629 GPRESSURE: 445640 133.133 -140.086 26.2888 -110.427 -42.6799 -35.1072 23.0442 -59.6441 49.6627 PRESSAVG: 445640 -12.143 -25.2706 84.8506 -90.1406 173.204 97.3984 50.8507 88.212 -32.5085 GPRESSAVG: 445640 -18.9071 -25.377 69.0565 -90.7701 173.873 91.5486 54.067 95.2678 -26.8885 TIMING: 445640 CPU: 1348.53, 0.00288405/step Wall: 1348.53, 0.00288405/step, 0.0435492 hours remaining, 207.214844 MB of memory in use. ENERGY: 445640 744.7833 2028.7326 1985.6685 118.3077 -206070.7792 17885.0222 111.0114 0.0000 34067.3291 -149129.9244 297.5185 -183197.2536 -149036.1083 299.0122 12.6088 46.7052 557565.7818 42.8510 42.6926 PRESSURE: 445680 146.681 -34.6077 -7.02417 -40.1931 -152.122 194.891 -55.3486 169.018 59.3632 GPRESSURE: 445680 216.586 -35.161 -66.7713 66.5309 -185.522 295.281 -19.788 134.304 128.49 PRESSAVG: 445680 92.4471 19.9608 -121.615 1.08571 -63.6475 56.0617 -151.935 36.1503 -17.5148 GPRESSAVG: 445680 96.6 30.2083 -107.06 -2.1558 -66.2412 61.9349 -154.512 31.0027 -20.5482 TIMING: 445680 CPU: 1348.64, 0.00291254/step Wall: 1348.64, 0.00291254/step, 0.043947 hours remaining, 207.214844 MB of memory in use. ENERGY: 445680 772.6642 2063.6869 1967.6811 110.1702 -206475.5641 18061.1064 119.0676 0.0000 34224.0581 -149157.1296 298.8872 -183381.1877 -149067.8791 298.6548 17.9741 53.1844 557410.0296 3.7616 3.2702 PRESSURE: 445720 -190.247 -120.183 143.009 -139.19 48.9108 149.141 104.795 122.353 -100.587 GPRESSURE: 445720 -187.159 -209.076 138.905 -138.601 73.5198 137.141 85.0595 74.5291 -44.5798 PRESSAVG: 445720 82.2091 -74.6138 68.0025 -75.9529 -16.3263 151.137 16.7371 125.641 1.73479 GPRESSAVG: 445720 77.0234 -86.8548 63.5346 -75.042 -11.2253 136.693 16.0382 138.31 2.20452 TIMING: 445720 CPU: 1348.76, 0.00292769/step Wall: 1348.76, 0.00292769/step, 0.044143 hours remaining, 207.214844 MB of memory in use. ENERGY: 445720 734.7140 2105.0864 1968.9847 121.2479 -206161.6830 17923.6461 118.6869 0.0000 33930.7889 -149258.5280 296.3260 -183189.3169 -149167.0484 298.1311 -80.6413 -52.7396 558548.4597 22.5392 22.6675 PRESSURE: 445760 -134.154 4.65659 74.7838 -41.2066 -14.0097 -126.047 80.5193 -93.4532 -357.45 GPRESSURE: 445760 -102.678 35.8598 55.5999 -30.0771 24.2961 -161.136 62.7901 -66.0785 -331.763 PRESSAVG: 445760 -33.8131 -134.114 89.7359 -173.805 22.2665 23.9352 64.8816 4.73519 -15.5681 GPRESSAVG: 445760 -31.0752 -119.923 85.7823 -173.448 19.9414 22.8525 69.9787 3.29667 -17.1378 TIMING: 445760 CPU: 1348.88, 0.00290637/step Wall: 1348.88, 0.00290637/step, 0.0437893 hours remaining, 207.265625 MB of memory in use. ENERGY: 445760 749.8348 2120.6404 1986.5428 112.0533 -206491.6750 17938.5764 113.7287 0.0000 34213.6695 -149256.6291 298.7965 -183470.2985 -149171.1054 297.7056 -168.5380 -136.7150 557666.1263 -9.0382 -9.4239 PRESSURE: 445800 27.2342 43.9351 55.5285 45.9486 -56.7059 -111.431 118.282 11.3456 184.359 GPRESSURE: 445800 44.5902 83.7598 40.7955 -19.7309 -14.879 -33.5591 18.6184 -2.10772 220.07 PRESSAVG: 445800 50.6643 36.9021 -2.88695 14.408 -10.714 -95.1181 37.1013 10.8164 36.0126 GPRESSAVG: 445800 49.9505 25.5834 0.43974 14.3418 -15.2018 -92.9075 33.7946 11.7057 41.3541 TIMING: 445800 CPU: 1348.99, 0.00291133/step Wall: 1348.99, 0.00291133/step, 0.0438317 hours remaining, 207.265625 MB of memory in use. ENERGY: 445800 731.5927 2115.9090 1979.7451 112.3309 -206674.9290 18133.2381 118.7660 0.0000 34244.7594 -149238.5878 299.0680 -183483.3472 -149138.2987 298.7571 51.6290 83.2603 557629.0334 25.3210 25.3676 PRESSURE: 445840 39.9276 13.6955 -55.2767 -18.2719 89.4127 -93.7265 62.1654 25.9004 95.8848 GPRESSURE: 445840 87.8822 20.6239 -4.47954 59.5826 68.0462 -125.826 13.9084 55.0866 159.52 PRESSAVG: 445840 62.9714 -62.9317 -27.6411 -71.2057 -81.5538 -68.9486 75.2595 50.2867 78.2138 GPRESSAVG: 445840 61.5351 -60.2689 -28.1819 -68.5091 -83.7654 -69.5157 80.287 45.2728 81.188 TIMING: 445840 CPU: 1349.11, 0.00290838/step Wall: 1349.11, 0.00290838/step, 0.043755 hours remaining, 207.265625 MB of memory in use. ENERGY: 445840 755.2984 2089.6382 1970.3320 112.4368 -206696.8380 18071.8827 113.5143 0.0000 34440.4486 -149143.2870 300.7770 -183583.7356 -149050.6833 299.3254 75.0750 105.1495 557293.8848 19.8771 19.6526 PRESSURE: 445880 -60.4758 -107.516 -162.484 -167.352 -48.8688 8.60634 -39.3403 115.164 312.77 GPRESSURE: 445880 -48.3866 -167.823 -184.952 -135.225 15.7255 -56.5934 -32.533 86.1546 334.426 PRESSAVG: 445880 83.9163 -45.8919 -167.605 -99.2146 17.1076 -112.794 -48.9204 8.11901 -106.478 GPRESSAVG: 445880 81.6159 -39.8652 -172.215 -105.554 16.4069 -123.89 -47.8939 9.50688 -103.845 TIMING: 445880 CPU: 1349.23, 0.00293975/step Wall: 1349.23, 0.00293975/step, 0.0441943 hours remaining, 207.265625 MB of memory in use. ENERGY: 445880 769.3281 2131.5837 1979.2588 117.3160 -206653.8091 17977.8158 116.3571 0.0000 34352.1599 -149209.9897 300.0060 -183562.1496 -149110.2095 299.7850 67.8086 100.5884 557060.4618 -1.8181 -1.9408 PRESSURE: 445920 305.883 111.84 101.743 70.1886 1.64258 -20.7598 167.315 13.1854 141.614 GPRESSURE: 445920 300.568 161.009 96.1333 88.7331 54.492 40.0159 73.1834 -37.8424 185.968 PRESSAVG: 445920 106.166 -30.9585 -158.588 -86.3748 -100.607 -58.9677 -67.283 8.70254 62.7835 GPRESSAVG: 445920 107.854 -36.7979 -158.907 -83.0686 -100.127 -47.17 -72.2168 5.42945 60.6711 TIMING: 445920 CPU: 1349.34, 0.00290018/step Wall: 1349.34, 0.00290019/step, 0.0435672 hours remaining, 207.265625 MB of memory in use. ENERGY: 445920 738.1357 2077.0339 1998.8979 115.0861 -206680.7463 18312.0719 123.1963 0.0000 34142.2710 -149174.0535 298.1729 -183316.3246 -149071.6980 299.0066 149.7133 180.3427 557792.3875 22.7811 22.7995 PRESSURE: 445960 153.756 -109.6 -177.529 -76.3325 206.339 35.1439 -129.38 60.0549 490.97 GPRESSURE: 445960 240.907 -92.26 -150.644 -43.7759 232.736 107.284 -123.548 21.0775 472.665 PRESSAVG: 445960 78.8963 29.4645 -52.9492 26.9559 29.5383 51.0683 -24.3166 81.7839 82.3337 GPRESSAVG: 445960 77.8891 28.6207 -47.8119 30.4312 35.717 52.6891 -29.6836 90.3451 77.5419 TIMING: 445960 CPU: 1349.46, 0.00294363/step Wall: 1349.46, 0.00294363/step, 0.0441872 hours remaining, 207.265625 MB of memory in use. ENERGY: 445960 682.1634 2062.5220 1980.6580 114.4236 -206557.9246 18198.0321 113.7721 0.0000 34190.1805 -149216.1731 298.5913 -183406.3535 -149115.5587 298.1833 283.6885 315.4360 558012.1580 63.5894 63.7160 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 446000 WRITING COORDINATES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 446000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 446000 263.233 -245.325 1.66214 -200.897 66.3738 102.317 83.0622 3.21073 481.279 GPRESSURE: 446000 252.82 -241.938 38.9373 -167.239 150.854 69.6265 46.1914 78.8103 501.643 PRESSAVG: 446000 36.8005 -97.1704 -150.871 -51.1851 -130.294 48.1291 -76.7516 14.1264 173.24 GPRESSAVG: 446000 34.4983 -99.6463 -149.411 -50.6106 -129.35 49.776 -71.5671 16.0512 175.23 TIMING: 446000 CPU: 1349.64, 0.00445583/step Wall: 1349.64, 0.00445583/step, 0.0668375 hours remaining, 207.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 446000 756.2847 2118.6899 1994.7177 133.8864 -206392.6019 18131.2205 116.3482 0.0000 33970.3844 -149171.0701 296.6718 -183141.4545 -149079.7936 297.6662 270.2953 301.7727 556871.0788 26.5822 26.7926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 446000 PRESSURE: 446040 -384.452 11.4228 -114.787 47.4628 -81.0325 427.681 -89.2723 284.488 -71.876 GPRESSURE: 446040 -315.407 93.2646 -139.942 14.8672 -100.344 370.708 -78.5663 206.276 -23.0971 PRESSAVG: 446040 -129.012 -35.3555 -42.286 7.22335 -26.7487 146.311 21.1308 38.6944 93.4693 GPRESSAVG: 446040 -124.025 -33.5613 -46.2365 5.89047 -32.0331 144.505 30.2236 34.1134 94.4781 TIMING: 446040 CPU: 1349.76, 0.00306562/step Wall: 1349.76, 0.00306562/step, 0.0459503 hours remaining, 207.265625 MB of memory in use. ENERGY: 446040 763.6301 2083.2302 1982.2619 126.2817 -205979.4327 17721.6114 111.4729 0.0000 34063.6007 -149127.3438 297.4859 -183190.9445 -149036.5969 297.9110 -179.1202 -146.2826 557928.9695 -20.7637 -20.5266 PRESSURE: 446080 -126.308 -8.74476 1.34904 -28.5214 116.022 134.711 -106.35 15.1271 -166.918 GPRESSURE: 446080 -54.5605 -18.4206 -15.7388 19.0392 153.627 46.3394 -41.4804 26.8419 -190.919 PRESSAVG: 446080 12.8306 92.8434 -66.2222 109.905 11.146 212.694 -120.186 56.4207 -86.3322 GPRESSAVG: 446080 16.5932 90.8009 -62.4481 108.817 13.6315 220.816 -130.54 51.9124 -92.7966 TIMING: 446080 CPU: 1349.88, 0.0029576/step Wall: 1349.88, 0.0029576/step, 0.0442983 hours remaining, 207.265625 MB of memory in use. ENERGY: 446080 713.8872 2110.4319 1998.3339 113.9731 -205923.6954 17473.7666 110.0006 0.0000 34310.4577 -149092.8442 299.6418 -183403.3020 -148992.5799 298.7935 -59.0681 -30.6176 556990.8176 -20.7852 -20.8573 PRESSURE: 446120 -125.345 -48.3339 23.6044 -123.786 61.2676 113.263 -106.754 59.7721 -263.069 GPRESSURE: 446120 -112.04 -83.5429 65.1557 -152.327 54.6788 38.37 -74.0937 76.8785 -170.926 PRESSAVG: 446120 -57.9368 33.8169 41.7121 -38.9743 107.322 199.695 -87.4721 116.551 -107.783 GPRESSAVG: 446120 -61.8052 43.4195 34.5671 -46.1005 103.336 200.559 -70.7461 110.783 -99.8759 TIMING: 446120 CPU: 1350, 0.00292224/step Wall: 1350, 0.00292224/step, 0.0437363 hours remaining, 207.265625 MB of memory in use. ENERGY: 446120 747.4293 2035.6932 2004.0959 116.7799 -206048.8198 17775.3429 116.2961 0.0000 34192.5255 -149060.6571 298.6118 -183253.1826 -148961.1521 298.9997 -109.0489 -76.0955 557384.2930 -19.4658 -19.4483 PRESSURE: 446160 -83.7461 98.438 0.303632 57.1892 -33.6951 -51.8941 -113.73 -53.9397 -101.35 GPRESSURE: 446160 -44.2028 82.7506 -18.5437 -16.8653 23.7427 -119.558 -178.023 -3.43051 -102.289 PRESSAVG: 446160 -26.2083 27.3043 74.6467 -29.1384 181.01 21.3083 -47.8335 3.53238 -177.488 GPRESSAVG: 446160 -26.6977 6.68963 81.2298 -24.8488 183.344 20.8182 -55.5882 5.8318 -180.056 TIMING: 446160 CPU: 1350.11, 0.00293397/step Wall: 1350.11, 0.00293397/step, 0.0438791 hours remaining, 207.265625 MB of memory in use. ENERGY: 446160 752.4143 2085.5512 2004.3645 122.3280 -206198.2122 17855.9535 117.3240 0.0000 34288.3686 -148971.9080 299.4489 -183260.2766 -148877.4058 299.5575 -72.9303 -40.9163 557130.7640 -7.5622 -7.8032 PRESSURE: 446200 192.847 160.306 15.3256 152.276 160.396 132.151 -11.16 97.2211 21.9249 GPRESSURE: 446200 228.764 116.183 -22.326 185.33 154.806 168.389 78.7517 77.8885 82.0825 PRESSAVG: 446200 34.3108 58.8603 -21.659 27.45 -29.3472 52.9279 -99.3774 43.7881 39.3916 GPRESSAVG: 446200 35.4604 70.2815 -14.9106 28.6202 -29.3884 45.3047 -112.172 46.1828 37.3525 TIMING: 446200 CPU: 1350.23, 0.00286094/step Wall: 1350.23, 0.00286094/step, 0.0427551 hours remaining, 207.265625 MB of memory in use. ENERGY: 446200 706.3450 2050.5601 1977.7566 114.8972 -206264.6720 17848.5624 121.6331 0.0000 34552.4172 -148892.5004 301.7549 -183444.9176 -148791.5992 300.2824 125.0562 155.2173 555616.8695 14.7851 14.4748 PRESSURE: 446240 190.506 -42.5645 -113.863 10.3776 -137.878 -82.7705 -63.1736 -122.438 20.2717 GPRESSURE: 446240 186.728 -84.138 -124.517 -32.3274 -102.47 -56.8364 -88.5728 -94.1623 92.4169 PRESSAVG: 446240 96.5455 -30.8756 3.53085 -1.60328 90.497 -7.89111 9.45023 -55.9788 -8.06606 GPRESSAVG: 446240 94.7091 -28.8837 -4.98292 0.650174 91.9893 -8.29902 28.7891 -58.2813 -7.00381 TIMING: 446240 CPU: 1350.34, 0.0029123/step Wall: 1350.34, 0.0029123/step, 0.0434903 hours remaining, 207.265625 MB of memory in use. ENERGY: 446240 776.0876 2071.7092 1984.5846 109.4586 -205994.0688 17823.4114 121.9789 0.0000 34155.9772 -148950.8614 298.2926 -183106.8386 -148854.4864 299.4872 24.2997 58.8916 555937.3543 59.6588 59.8982 PRESSURE: 446280 -276.922 -29.426 119.42 21.7475 -192.353 -243.929 220.316 -157.137 329.826 GPRESSURE: 446280 -266.66 -119.419 116.483 -13.2669 -129.961 -168.27 164.508 -161.615 365.496 PRESSAVG: 446280 -0.187226 -127.527 -45.3124 -72.5712 -81.23 -188.869 50.0914 -168.266 120.534 GPRESSAVG: 446280 -0.0146301 -127.649 -45.0288 -81.9671 -75.6484 -183.007 41.5268 -171.639 115.635 TIMING: 446280 CPU: 1350.46, 0.00291781/step Wall: 1350.46, 0.00291781/step, 0.0435402 hours remaining, 207.265625 MB of memory in use. ENERGY: 446280 745.9791 2108.3324 1983.0116 117.5420 -205962.1757 17604.5933 115.4749 0.0000 34418.6757 -148868.5667 300.5869 -183287.2424 -148768.1043 299.6772 -46.4829 -10.3749 556120.1689 13.0388 13.3241 PRESSURE: 446320 -64.2637 68.3443 -196.001 120.521 -267.95 -175.266 -114.298 33.6252 -194.361 GPRESSURE: 446320 -39.8756 113.665 -205.831 37.5107 -254.858 -182.663 -168.707 73.2108 -120.689 PRESSAVG: 446320 -58.1374 30.5707 -60.1835 73.9566 -191.077 -118.835 37.4454 38.0491 180.439 GPRESSAVG: 446320 -55.8461 31.0885 -60.3182 80.2453 -197.647 -131.857 42.9143 47.9021 183.596 TIMING: 446320 CPU: 1350.58, 0.00289727/step Wall: 1350.58, 0.00289727/step, 0.0432015 hours remaining, 207.265625 MB of memory in use. ENERGY: 446320 760.1799 2074.6451 1990.6226 98.5890 -205833.6547 17521.8510 123.6736 0.0000 34338.8843 -148925.2093 299.8900 -183264.0935 -148831.4953 299.8527 -175.5247 -138.4743 556489.2708 -22.9252 -23.2989 PRESSURE: 446360 124.17 -4.42681 156.547 18.5862 129.557 -232.05 168.875 -87.1486 73.5517 GPRESSURE: 446360 139.922 7.28195 106.167 113.303 146.077 -197.792 103.06 -121.599 154.745 PRESSAVG: 446360 34.8823 -166.62 -106.128 -120.22 12.3888 -88.8255 -62.7829 100.15 -22.9325 GPRESSAVG: 446360 32.9027 -158.94 -104.833 -115.179 15.873 -87.7256 -68.1973 91.6597 -23.8149 TIMING: 446360 CPU: 1350.69, 0.00293697/step Wall: 1350.69, 0.00293697/step, 0.0437608 hours remaining, 207.265625 MB of memory in use. ENERGY: 446360 727.4930 2122.7907 1992.8049 112.9978 -206456.6135 18059.9512 117.7522 0.0000 34453.2086 -148869.6150 300.8884 -183322.8237 -148774.0046 299.4312 109.0928 146.9149 555552.6164 8.1129 8.3203 PRESSURE: 446400 113.678 14.9482 -71.5682 -32.3334 0.119992 -229.444 -125.639 -158.083 -360.724 GPRESSURE: 446400 156.785 3.36419 -15.145 -53.0028 30.2893 -210.378 -112.318 -142.085 -347.815 PRESSAVG: 446400 45.5126 216.046 -11.2445 201.455 -13.1732 -193.169 -31.7783 -97.8012 -5.45504 GPRESSAVG: 446400 48.4378 209.769 -18.7336 193.633 -15.4219 -182.672 -27.4851 -90.3722 -7.37308 TIMING: 446400 CPU: 1350.81, 0.00292208/step Wall: 1350.81, 0.00292208/step, 0.0435065 hours remaining, 207.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 446400 705.9359 2102.9126 1956.6373 125.0144 -206001.5138 17713.2273 117.3819 0.0000 34328.7908 -148951.6137 299.8019 -183280.4045 -148849.2064 299.9391 -82.3087 -53.5803 556271.5300 8.9614 8.5476 PRESSURE: 446440 91.7417 33.1115 129.016 -46.8977 218.938 96.4751 -39.6564 99.7025 57.7429 GPRESSURE: 446440 117.91 89.8358 157.734 -89.2252 245.098 26.761 -32.7598 93.8104 107.817 PRESSAVG: 446440 36.0787 -48.5818 59.6085 -115.104 20.2937 -7.03154 -55.8347 37.088 34.6229 GPRESSAVG: 446440 32.4356 -43.864 71.3752 -111.335 22.8199 2.36737 -56.9138 35.7036 35.6125 TIMING: 446440 CPU: 1350.93, 0.00296658/step Wall: 1350.93, 0.00296658/step, 0.0441361 hours remaining, 207.265625 MB of memory in use. ENERGY: 446440 684.7817 2085.7455 1995.2305 117.8911 -206022.2632 17755.8236 112.9754 0.0000 34320.9552 -148948.8601 299.7334 -183269.8153 -148843.5861 300.3918 122.8075 156.9416 554775.2364 30.3318 30.2893 PRESSURE: 446480 47.2835 89.4383 290.85 40.2877 303.648 137.702 80.5303 18.9833 -188.132 GPRESSURE: 446480 103.404 -39.3212 388.348 159.589 277.608 142.19 79.1581 -14.9913 -130.417 PRESSAVG: 446480 -32.6956 71.3693 151.572 -2.11436 159.406 -27.0338 -48.625 -83.3054 -147.655 GPRESSAVG: 446480 -30.1588 67.3685 151.543 8.48577 152.911 -38.5411 -56.1518 -78.5709 -144.079 TIMING: 446480 CPU: 1351.05, 0.00294659/step Wall: 1351.05, 0.00294659/step, 0.0438059 hours remaining, 207.265625 MB of memory in use. ENERGY: 446480 694.4175 2062.4499 1991.6685 125.9619 -206014.1988 17839.5840 119.0156 0.0000 34297.9071 -148883.1942 299.5322 -183181.1013 -148786.9352 299.2910 54.2665 83.5314 555418.3039 -6.9818 -7.1092 PRESSURE: 446520 104.478 -57.5778 133.402 -31.9959 168.064 -8.83453 -97.0558 -183.634 242.415 GPRESSURE: 446520 86.8181 -101.325 59.6311 -22.1863 156.33 -45.4831 -50.7276 -157.561 362.081 PRESSAVG: 446520 73.189 -85.5153 251.005 -101.509 77.0047 27.8805 34.0369 -136.488 -63.9797 GPRESSAVG: 446520 64.395 -81.567 250.433 -112.181 86.2718 23.0971 35.6423 -139.013 -64.754 TIMING: 446520 CPU: 1351.16, 0.0029296/step Wall: 1351.16, 0.0029296/step, 0.0435209 hours remaining, 207.265625 MB of memory in use. ENERGY: 446520 707.6808 2071.2154 1981.8289 105.8171 -206145.1933 17967.3681 112.5218 0.0000 34317.3340 -148881.4272 299.7018 -183198.7612 -148782.8677 299.9913 171.6524 201.7431 555687.3767 28.7380 28.6376 PRESSURE: 446560 -105.98 0.979138 252.433 55.1058 80.0002 -36.709 -1.87065 -90.3049 3.91428 GPRESSURE: 446560 -102.822 46.9058 226.137 -57.7931 128.925 -63.1213 70.0965 -94.2165 44.1184 PRESSAVG: 446560 -93.7129 -45.6062 180.572 0.444696 48.7161 -1.0931 -78.5986 -113.317 51.0353 GPRESSAVG: 446560 -86.5679 -54.8074 178.186 1.69869 45.1342 -2.03583 -75.2529 -117.712 48.8721 TIMING: 446560 CPU: 1351.28, 0.00295978/step Wall: 1351.28, 0.00295978/step, 0.0439363 hours remaining, 207.265625 MB of memory in use. ENERGY: 446560 746.3637 2046.0502 1976.1965 112.0818 -205905.8829 17666.2009 108.6400 0.0000 34364.3228 -148886.0269 300.1122 -183250.3497 -148791.9982 299.7296 -7.3551 23.4072 556846.6021 2.0128 2.4795 PRESSURE: 446600 -214.05 -152.621 95.4461 -149.251 211.561 35.4641 -50.9687 27.7218 17.1809 GPRESSURE: 446600 -156.246 -118.494 59.1151 -147.886 242.095 4.25351 -13.1297 86.2305 38.7758 PRESSAVG: 446600 -104.896 -29.9897 256.212 -0.128523 19.2582 3.29463 62.0479 -27.93 -1.03796 GPRESSAVG: 446600 -100.349 -25.0465 261.747 -7.85904 19.4281 11.9041 61.8656 -28.0573 -6.97123 TIMING: 446600 CPU: 1351.4, 0.00292185/step Wall: 1351.4, 0.00292185/step, 0.0433408 hours remaining, 207.265625 MB of memory in use. ENERGY: 446600 715.8451 2009.9610 1993.1246 130.5778 -206076.6241 17809.6875 112.8712 0.0000 34417.1948 -148887.3619 300.5739 -183304.5567 -148791.3793 299.7465 4.8973 41.5415 556867.5085 -28.8919 -29.2972 PRESSURE: 446640 -31.8584 102.915 277.082 75.4314 -211.116 60.3624 149.755 109.097 -114.942 GPRESSURE: 446640 -23.5454 142.648 276.675 67.2079 -120.031 63.2222 184.274 135.224 -110.563 PRESSAVG: 446640 -34.8807 51.798 170.657 23.6814 19.3491 -22.6024 37.6211 3.28515 -24.4578 GPRESSAVG: 446640 -33.2168 58.0998 161.236 36.3061 14.562 -29.8538 40.2798 8.60483 -20.5224 TIMING: 446640 CPU: 1351.52, 0.00292513/step Wall: 1351.52, 0.00292513/step, 0.043357 hours remaining, 207.265625 MB of memory in use. ENERGY: 446640 777.1687 2071.1025 1997.5624 108.6227 -205640.3925 17485.6587 120.0307 0.0000 34315.9603 -148764.2865 299.6898 -183080.2468 -148670.3325 299.4517 -119.3056 -84.7133 557491.9091 -13.3298 -13.0590 PRESSURE: 446680 -249.663 -183.496 62.9695 -136.137 -80.0863 113.729 96.2232 73.5855 -222.661 GPRESSURE: 446680 -200.156 -163.164 118.817 -78.2338 -69.4966 116.523 95.8669 46.1316 -174.458 PRESSAVG: 446680 -42.7255 -53.9035 212.084 -29.1039 34.3674 57.9402 153.373 65.7797 -95.1045 GPRESSAVG: 446680 -49.1538 -65.1174 206.845 -27.6552 41.5896 62.8815 153.743 54.8133 -95.1045 TIMING: 446680 CPU: 1351.63, 0.00295069/step Wall: 1351.63, 0.0029507/step, 0.0437031 hours remaining, 207.265625 MB of memory in use. ENERGY: 446680 786.5092 2038.9367 2008.2110 118.0105 -205535.1427 17440.7622 114.6938 0.0000 34256.2336 -148771.7857 299.1682 -183028.0193 -148670.7634 299.6145 -184.1368 -148.0370 556302.4996 -34.4875 -34.2229 PRESSURE: 446720 -34.5784 193.817 -80.3299 230.185 35.348 67.9324 -0.154304 34.6358 -139.706 GPRESSURE: 446720 -37.99 91.5015 -142.196 156.122 46.9951 88.3774 -72.1744 -11.4494 -37.5664 PRESSAVG: 446720 -137.793 54.4481 -67.1018 90.3367 102.671 123.488 9.34005 73.3618 46.9229 GPRESSAVG: 446720 -143.292 52.7387 -56.9526 89.9355 102.865 122.724 2.78408 75.8039 52.0628 TIMING: 446720 CPU: 1351.75, 0.00293532/step Wall: 1351.75, 0.00293533/step, 0.0434428 hours remaining, 207.265625 MB of memory in use. ENERGY: 446720 703.8604 2077.2476 2005.2498 114.8716 -205621.0184 17476.1874 107.0856 0.0000 34363.6597 -148772.8561 300.1064 -183136.5159 -148682.3425 300.0167 -46.3122 -9.5204 557147.3561 3.9337 3.8787 PRESSURE: 446760 -255.38 2.69629 53.2164 72.2689 -259.222 100.177 140.184 86.7443 -279.149 GPRESSURE: 446760 -268.544 32.6943 53.9735 21.9178 -155.387 137.497 54.7526 66.6065 -268.975 PRESSAVG: 446760 -27.5646 -35.5199 -20.7333 15.0505 26.7121 74.7536 67.6088 50.5626 -3.1451 GPRESSAVG: 446760 -21.775 -33.8799 -28.0462 16.0525 25.6918 72.0065 67.4921 60.4469 -7.19515 TIMING: 446760 CPU: 1351.87, 0.00292777/step Wall: 1351.87, 0.00292776/step, 0.0432984 hours remaining, 207.265625 MB of memory in use. ENERGY: 446760 751.5959 2075.4292 1983.5795 121.8581 -205102.6631 17327.9268 114.6283 0.0000 34048.8953 -148678.7502 297.3575 -182727.6455 -148587.9735 298.8278 -264.5838 -230.9685 557577.8631 -1.3325 -1.0928 PRESSURE: 446800 -545.213 -139.119 125.68 -41.6657 42.3163 134.137 134.571 30.8353 60.1889 GPRESSURE: 446800 -485.923 -124.291 173.492 -35.5978 60.2196 38.2462 -49.2733 103.122 81.9324 PRESSAVG: 446800 -209.125 7.99499 -42.3855 101.222 58.6642 122.84 9.60043 58.6333 96.6081 GPRESSAVG: 446800 -206.875 8.36723 -48.7954 96.4675 57.1415 132.035 16.7611 52.4443 94.8175 TIMING: 446800 CPU: 1351.99, 0.00295922/step Wall: 1351.99, 0.00295922/step, 0.0437308 hours remaining, 207.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 446800 726.2644 2071.6767 1978.3086 121.6723 -205619.3956 17549.8442 122.4839 0.0000 34387.5298 -148661.6157 300.3149 -183049.1455 -148567.2643 298.7284 -147.5693 -114.5905 557221.5392 -17.9508 -18.3054 PRESSURE: 446840 -42.5779 66.4093 18.1451 127.419 -55.5388 369.364 -99.2063 299.928 -168.567 GPRESSURE: 446840 -49.2904 108.789 -9.38509 96.5294 -11.0837 370.729 -143.74 335.919 -110.293 PRESSAVG: 446840 -194.296 36.4574 4.74355 122.585 108.044 247.167 -38.5033 150.298 -21.7748 GPRESSAVG: 446840 -198.249 35.4991 18.6276 119.24 110.009 233.673 -39.5865 164.13 -20.7923 TIMING: 446840 CPU: 1352.1, 0.00291787/step Wall: 1352.1, 0.00291787/step, 0.0430872 hours remaining, 207.265625 MB of memory in use. ENERGY: 446840 759.1203 2077.9689 1973.9057 115.0086 -205944.8301 17661.7234 120.4258 0.0000 34605.4228 -148631.2545 302.2178 -183236.6773 -148535.5663 300.3352 -88.8947 -56.8890 556676.9546 -36.0088 -36.3441 PRESSURE: 446880 188.548 -125.928 140.673 -76.6926 100.82 242.714 -9.35331 146.536 142.678 GPRESSURE: 446880 221.926 -115.002 124.484 -103.922 133.131 202.411 46.1474 180.342 167.593 PRESSAVG: 446880 0.724453 -6.61602 70.8006 40.752 22.8401 182.33 -85.34 101.76 8.83732 GPRESSAVG: 446880 5.62191 2.91546 77.5624 39.5548 19.0432 194.025 -81.2916 88.8414 5.88487 TIMING: 446880 CPU: 1352.22, 0.00299242/step Wall: 1352.22, 0.00299242/step, 0.0441548 hours remaining, 207.265625 MB of memory in use. ENERGY: 446880 726.5591 2015.2780 1986.2238 112.8861 -205874.2718 17804.2893 115.4648 0.0000 34472.7738 -148640.7968 301.0593 -183113.5705 -148540.9142 301.4127 144.0154 174.2169 556789.4194 10.8006 10.1833 PRESSURE: 446920 141.656 -40.301 12.2857 14.6979 527.939 132.444 -79.5079 -41.4732 36.665 GPRESSURE: 446920 151.502 11.6884 19.0231 87.6749 514.506 119.893 -77.1325 14.2192 136.079 PRESSAVG: 446920 3.44971 -20.2411 57.7151 19.2449 92.2896 75.5107 -65.7712 -59.4231 -69.109 GPRESSAVG: 446920 3.47102 -20.4581 43.9796 12.152 89.1386 67.1472 -51.7179 -58.8189 -66.7985 TIMING: 446920 CPU: 1352.34, 0.00298827/step Wall: 1352.34, 0.00298827/step, 0.0440603 hours remaining, 207.265625 MB of memory in use. ENERGY: 446920 708.1600 2130.7881 1965.2737 106.7338 -206267.9779 18223.0541 122.1308 0.0000 34398.7764 -148613.0610 300.4131 -183011.8374 -148523.0676 300.5416 235.4199 267.3621 557176.6698 8.8768 8.6037 PRESSURE: 446960 -31.554 -263.481 -86.4583 -173.451 -208.381 111.774 -151.427 -32.2487 -170.665 GPRESSURE: 446960 29.8052 -175.959 -105.215 -225.097 -228.735 148.922 -169.861 -83.4834 -117.62 PRESSAVG: 446960 43.3917 -184.409 21.8923 -107.436 -8.95994 235.92 -59.6929 60.3152 -36.9954 GPRESSAVG: 446960 37.4815 -179.615 36.9338 -103.441 -1.86072 234.26 -79.1895 59.056 -39.2163 TIMING: 446960 CPU: 1352.46, 0.00294533/step Wall: 1352.46, 0.00294533/step, 0.0433946 hours remaining, 207.265625 MB of memory in use. ENERGY: 446960 754.0976 2065.3158 1981.3358 109.8673 -205661.3564 17661.9533 131.7344 0.0000 34350.9281 -148606.1241 299.9952 -182957.0522 -148509.9438 300.1487 -136.8667 -105.5166 558679.2011 -0.8546 -1.1985 PRESSURE: 447000 -226.968 75.6585 -44.4726 145.963 -76.3798 1.10228 -21.6257 14.9219 -140.723 GPRESSURE: 447000 -210.56 34.2481 -95.3701 184.079 -52.6545 26.1726 37.792 90.2871 -84.4718 PRESSAVG: 447000 71.0796 -45.8901 -92.4233 43.3157 -30.9127 -33.4718 -106.794 -103.546 64.0718 GPRESSAVG: 447000 68.2741 -61.9763 -107.689 44.5527 -32.2768 -38.4546 -106.278 -102.445 68.9005 TIMING: 447000 CPU: 1352.58, 0.00296401/step Wall: 1352.58, 0.00296401/step, 0.0436369 hours remaining, 207.265625 MB of memory in use. ENERGY: 447000 689.2879 2080.9756 1983.2602 117.0029 -205831.6945 17688.9699 124.2507 0.0000 34558.2998 -148589.6476 301.8062 -183147.9474 -148492.0090 300.9562 -148.0238 -115.8955 559192.2458 34.7463 34.9659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 447000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 447000 WRITING COORDINATES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 447000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 447040 118.44 -50.3584 42.77 -84.911 3.53947 -67.536 25.4629 40.9778 -302.116 GPRESSURE: 447040 95.1804 3.09728 -15.4431 -91.5055 51.4107 -29.6825 51.5665 -51.86 -217.868 PRESSAVG: 447040 142.396 104.436 -43.6311 133.193 39.3396 -136.606 -40.2961 -60.3727 -122.729 GPRESSAVG: 447040 145.932 111.189 -40.4272 143.152 34.2878 -130.517 -39.6726 -56.3521 -121.739 TIMING: 447040 CPU: 1352.72, 0.00341327/step Wall: 1352.72, 0.00341327/step, 0.050213 hours remaining, 207.390625 MB of memory in use. ENERGY: 447040 717.3084 2061.0861 1989.8918 125.7256 -205820.8773 17762.3712 125.9093 0.0000 34423.1129 -148615.4719 300.6256 -183038.5848 -148521.7956 301.2386 -60.0455 -23.7589 558740.5460 19.6690 19.4935 PRESSURE: 447080 252.462 90.0914 -83.6804 18.4955 73.5692 -95.3017 -86.4739 -70.2297 -200.844 GPRESSURE: 447080 254.425 14.5509 -131.572 -39.1468 90.3907 -122.822 -59.7389 -94.8467 -114.413 PRESSAVG: 447080 129.64 50.0226 95.971 -20.9099 40.5272 -76.3856 95.3515 3.81051 -179.88 GPRESSAVG: 447080 130.331 43.1475 98.2779 -27.4295 44.4131 -68.5118 97.6686 -2.64187 -184.004 TIMING: 447080 CPU: 1352.83, 0.00294268/step Wall: 1352.83, 0.00294268/step, 0.0432575 hours remaining, 207.390625 MB of memory in use. ENERGY: 447080 723.3425 2086.2886 1990.2085 119.4470 -205919.9491 17963.6137 130.2311 0.0000 34293.0661 -148613.7517 299.4899 -182906.8178 -148516.5543 301.1026 41.7290 76.8011 559180.6655 -3.2378 -3.0869 PRESSURE: 447120 -27.4245 98.46 -144.444 57.8782 -135.684 104.251 -78.4143 10.7446 -14.3589 GPRESSURE: 447120 31.6303 170.031 -152.848 21.8312 -104.701 -4.30448 47.755 -11.1485 -9.45218 PRESSAVG: 447120 98.574 -45.7313 -65.7651 -88.0892 6.57858 -11.9625 -40.796 -59.178 -131.421 GPRESSAVG: 447120 101.104 -38.121 -72.0366 -88.1928 7.36693 -12.455 -37.3559 -54.5014 -134.951 TIMING: 447120 CPU: 1352.95, 0.00292472/step Wall: 1352.95, 0.00292472/step, 0.0429609 hours remaining, 207.390625 MB of memory in use. ENERGY: 447120 734.2443 2051.1558 2000.6094 119.3727 -206085.8273 17815.6451 128.6807 0.0000 34425.8665 -148810.2528 300.6497 -183236.1193 -148709.7642 300.5524 -59.1557 -27.5077 559177.0340 -8.7560 -8.8268 PRESSURE: 447160 207.714 56.8235 -82.3765 -4.78569 56.2577 155.231 -65.6469 -25.7854 -134.758 GPRESSURE: 447160 267.275 78.843 -190.493 -41.0231 53.2601 253.575 -11.3733 -109.814 -94.4874 PRESSAVG: 447160 46.0193 86.9301 -9.13019 29.8602 -65.7585 105.017 30.2941 -22.5748 -41.3554 GPRESSAVG: 447160 42.4546 88.5633 -4.26075 20.1432 -69.5504 110.372 32.474 -24.5602 -34.7598 TIMING: 447160 CPU: 1353.07, 0.00289796/step Wall: 1353.07, 0.00289795/step, 0.0425354 hours remaining, 207.390625 MB of memory in use. ENERGY: 447160 723.6401 2089.3106 1957.7710 119.6032 -206096.1680 17982.6638 112.5928 0.0000 34419.5818 -148691.0048 300.5948 -183110.5866 -148592.9040 300.1266 43.0713 75.3492 559572.8216 -20.3649 -20.6186 PRESSURE: 447200 -6.03051 55.3748 -79.4552 10.2221 46.4368 196.852 -27.1913 -73.5193 310.046 GPRESSURE: 447200 -11.057 -21.5057 -127.828 59.6416 149.165 274.89 35.2296 -99.5129 322.47 PRESSAVG: 447200 55.3019 71.4386 -138.63 13.9947 -21.7447 269.751 -110.995 22.6882 -34.434 GPRESSAVG: 447200 59.9105 71.5848 -141.577 18.4161 -23.8372 259.257 -114.36 22.2716 -37.4794 TIMING: 447200 CPU: 1353.18, 0.00293096/step Wall: 1353.18, 0.00293097/step, 0.0429875 hours remaining, 207.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 447200 707.2723 2053.9899 2000.4870 112.7372 -205960.8140 17973.2752 110.1793 0.0000 34300.3995 -148702.4734 299.5539 -183002.8730 -148602.9804 300.2843 116.8174 153.5259 558905.5773 -0.2923 -0.4687 PRESSURE: 447240 -41.5944 -42.7989 -129.907 -78.2499 -132.454 112.917 -57.1571 -57.3731 356.764 GPRESSURE: 447240 2.11215 15.9831 -162.368 -71.7445 -84.0865 141.485 -63.041 -47.6653 375.259 PRESSAVG: 447240 -36.6441 -24.3053 16.8948 -68.5812 -17.4154 119.623 86.4069 -108.267 149.847 GPRESSAVG: 447240 -38.1278 -34.7524 29.6336 -57.7188 -17.541 112.719 80.4013 -103.735 152.007 TIMING: 447240 CPU: 1353.3, 0.00294077/step Wall: 1353.3, 0.00294077/step, 0.0430986 hours remaining, 207.390625 MB of memory in use. ENERGY: 447240 715.5387 2035.9641 2003.5616 106.1357 -205909.7279 17691.7304 111.1349 0.0000 34562.3908 -148683.2717 301.8420 -183245.6624 -148586.4880 300.3154 60.9051 97.7616 559186.5194 31.9293 32.1126 PRESSURE: 447280 63.915 90.5789 -123.564 94.9339 -47.2481 -193.822 -76.0563 -164.104 207.485 GPRESSURE: 447280 85.1732 42.6898 -179.296 74.8995 17.2697 -135.817 -38.4194 -150.567 221.164 PRESSAVG: 447280 -99.2554 78.358 -200.694 63.9694 -97.6524 59.0799 -160.999 10.2277 229.7 GPRESSAVG: 447280 -100.181 72.0989 -208.007 67.5419 -92.7314 66.4841 -163.433 10.1851 225.917 TIMING: 447280 CPU: 1353.42, 0.0029342/step Wall: 1353.42, 0.00293421/step, 0.0429698 hours remaining, 207.390625 MB of memory in use. ENERGY: 447280 694.8205 2036.9541 2026.6354 118.5932 -205901.2277 17801.8378 120.8082 0.0000 34461.1004 -148640.4782 300.9574 -183101.5786 -148551.9144 300.4506 74.7172 107.8688 559364.3412 10.9307 11.0016 PRESSURE: 447320 -62.0442 24.5912 -8.70573 59.8197 147.107 1.21732 76.7298 149.152 453.804 GPRESSURE: 447320 -21.3451 -11.8398 19.2356 162.957 151.433 60.4293 92.8787 95.2443 509.565 PRESSAVG: 447320 -76.8289 -8.59655 18.2458 13.5308 -84.556 -55.2175 95.6487 38.0836 225.154 GPRESSAVG: 447320 -76.3401 -3.47789 22.9299 16.3615 -87.431 -58.2666 104.902 37.9197 226.691 TIMING: 447320 CPU: 1353.54, 0.00292966/step Wall: 1353.54, 0.00292966/step, 0.0428707 hours remaining, 207.390625 MB of memory in use. ENERGY: 447320 749.1910 2018.1161 2001.5799 120.8603 -206299.2902 18246.6239 117.2129 0.0000 34320.2813 -148725.4248 299.7276 -183045.7061 -148631.1044 300.5760 179.6221 213.2176 558593.9539 21.2563 20.9734 PRESSURE: 447360 243.295 19.6381 -153.043 -0.744065 181.742 -63.6354 -129.959 77.2211 177.594 GPRESSURE: 447360 335.346 74.658 -197.141 -20.5694 207.624 -89.2957 -154.865 179.531 158.145 PRESSAVG: 447360 -35.5997 34.9522 -112.174 46.1177 -71.3938 -135.424 -55.5787 24.6266 163.317 GPRESSAVG: 447360 -35.2221 32.3848 -109.307 37.5918 -73.4829 -132.663 -54.8797 27.9674 165.657 TIMING: 447360 CPU: 1353.66, 0.00296956/step Wall: 1353.66, 0.00296956/step, 0.0434215 hours remaining, 207.390625 MB of memory in use. ENERGY: 447360 680.0806 2031.8404 1989.3573 122.3487 -206033.3005 18022.3421 114.1663 0.0000 34347.1660 -148725.9992 299.9623 -183073.1652 -148632.8758 299.7787 200.8770 233.7048 558193.3981 18.7746 18.9841 PRESSURE: 447400 385.59 229.529 7.73568 128.862 -88.1245 -20.5498 5.45679 60.4543 202.609 GPRESSURE: 447400 400.793 280.239 52.4716 115.638 1.87388 16.3625 -27.279 38.8668 199.663 PRESSAVG: 447400 86.8505 77.7663 -47.9652 13.1608 -34.25 -35.1289 -35.8215 72.1229 -15.1176 GPRESSAVG: 447400 86.2798 91.9903 -55.973 11.8463 -30.7873 -37.4903 -42.2097 68.7671 -16.4292 TIMING: 447400 CPU: 1353.77, 0.00294753/step Wall: 1353.77, 0.00294753/step, 0.0430666 hours remaining, 207.390625 MB of memory in use. ENERGY: 447400 766.5324 2077.0715 2013.2699 110.4852 -206306.0009 18145.6094 125.0273 0.0000 34411.8049 -148656.2003 300.5269 -183068.0053 -148569.4802 299.9622 166.6916 200.7767 557975.9836 12.4943 13.0211 PRESSURE: 447440 -163.521 30.817 -227.88 -86.7746 65.2678 26.9099 -275.545 42.8734 -79.9688 GPRESSURE: 447440 -121.25 15.0057 -227.835 -54.9884 85.5022 94.0426 -171.88 24.0754 -44.0345 PRESSAVG: 447440 -17.4231 146.07 66.4463 31.1572 16.4867 -56.6199 47.9238 2.36495 -29.2784 GPRESSAVG: 447440 -20.5402 136.435 69.7386 29.5244 17.6172 -57.7906 45.9411 4.39404 -27.2909 TIMING: 447440 CPU: 1353.89, 0.00292161/step Wall: 1353.89, 0.00292161/step, 0.0426555 hours remaining, 207.390625 MB of memory in use. ENERGY: 447440 736.3364 2048.9878 2007.6296 109.2308 -205918.2736 17909.2728 128.8153 0.0000 34310.3800 -148667.6209 299.6411 -182978.0010 -148576.0373 299.8761 -59.4075 -26.5940 559295.7402 -10.0716 -10.0713 PRESSURE: 447480 73.2985 152.103 -4.90022 106.896 17.5087 26.9784 -80.3014 1.17947 185.668 GPRESSURE: 447480 94.0143 43.495 55.1249 155.395 90.1845 29.7328 -102.642 11.0449 205.028 PRESSAVG: 447480 75.5602 20.2705 66.4218 -65.1876 56.7935 33.5048 17.1312 22.7309 -56.5366 GPRESSAVG: 447480 79.43 27.8976 72.6316 -69.844 56.2476 23.233 23.5634 21.6934 -58.4194 TIMING: 447480 CPU: 1354.01, 0.00292762/step Wall: 1354.01, 0.00292762/step, 0.0427107 hours remaining, 207.390625 MB of memory in use. ENERGY: 447480 706.3154 2028.5943 1989.5276 105.5732 -206163.1888 17996.6410 123.7524 0.0000 34417.4621 -148795.3229 300.5763 -183212.7850 -148696.3925 300.6594 92.1584 129.7423 558236.1817 25.2723 25.7527 PRESSURE: 447520 127.199 -2.77374 129.188 67.5762 -286.143 45.5119 4.43279 -109.445 253.96 GPRESSURE: 447520 112.749 25.5874 111.976 96.9406 -173.676 45.9784 34.7795 -83.2324 251.405 PRESSAVG: 447520 5.76218 157.894 23.0385 163.349 -78.2967 30.0219 -76.1387 -58.6191 127.115 GPRESSAVG: 447520 5.0297 168.918 19.5015 163.369 -77.1544 43.9074 -84.2795 -65.0556 127.519 TIMING: 447520 CPU: 1354.12, 0.00289544/step Wall: 1354.12, 0.00289544/step, 0.0422091 hours remaining, 207.390625 MB of memory in use. ENERGY: 447520 727.1658 2075.7300 2023.4862 113.7605 -206080.7834 17891.8738 119.6065 0.0000 34405.6735 -148723.4871 300.4733 -183129.1606 -148630.8191 300.3252 31.6722 63.4930 558853.2739 18.1934 18.4647 PRESSURE: 447560 355.362 -146.848 -27.2571 44.3703 208.418 -46.5719 -76.7816 -222.166 28.5893 GPRESSURE: 447560 359.606 -252.464 55.4515 85.7756 207.978 -104.062 -155.466 -176.055 141.688 PRESSAVG: 447560 -16.0256 -137.729 103.508 12.66 -28.4 4.48594 -8.37851 -170.348 -6.13921 GPRESSAVG: 447560 -14.1771 -152.039 99.4857 16.9472 -26.8594 9.20004 1.08793 -172.892 -9.61895 TIMING: 447560 CPU: 1354.24, 0.0029179/step Wall: 1354.24, 0.0029179/step, 0.0425041 hours remaining, 207.390625 MB of memory in use. ENERGY: 447560 673.9205 2022.4712 1994.2354 127.9530 -206207.5497 18130.0337 113.9605 0.0000 34343.6184 -148801.3570 299.9314 -183144.9754 -148704.2223 300.1757 197.4566 236.4243 558565.7491 -16.8549 -16.8851 PRESSURE: 447600 229.518 -101.425 183.627 52.4866 -169.109 -99.101 138.105 -150.426 360.605 GPRESSURE: 447600 262.552 -103.946 270.735 44.8795 -145.174 -110.391 113.066 -54.8918 405.311 PRESSAVG: 447600 131.685 -127.5 97.1039 50.5959 -168.907 -54.0385 52.5124 -178.958 132.142 GPRESSAVG: 447600 128.59 -122.51 83.4588 43.0965 -168.612 -69.9992 47.65 -167.233 134.479 TIMING: 447600 CPU: 1354.36, 0.00289731/step Wall: 1354.36, 0.00289731/step, 0.0421719 hours remaining, 207.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 447600 721.0444 2016.5117 1984.5964 127.0079 -206051.8133 18099.3813 125.1039 0.0000 34224.5270 -148753.6407 298.8913 -182978.1676 -148653.0964 299.1248 140.3379 174.2300 558807.4548 31.6402 31.4853 PRESSURE: 447640 187.474 96.3328 -98.0847 121.092 80.6258 51.2172 -133.533 250.178 0.388439 GPRESSURE: 447640 277.914 95.6313 -101.501 83.9142 88.12 22.0245 -115.365 230.301 -2.58186 PRESSAVG: 447640 -4.04168 -12.862 27.095 78.4782 -49.2477 32.0725 -9.34983 107.053 83.7118 GPRESSAVG: 447640 0.810951 -16.9362 30.9037 82.96 -51.7283 40.7924 -3.07387 100.895 81.5965 TIMING: 447640 CPU: 1354.47, 0.00292664/step Wall: 1354.47, 0.00292664/step, 0.0425664 hours remaining, 207.390625 MB of memory in use. ENERGY: 447640 712.0597 1991.4542 1995.5692 111.2339 -205977.2050 17899.0240 118.2123 0.0000 34415.3317 -148734.3199 300.5577 -183149.6517 -148640.8730 299.4918 89.4961 121.1506 558213.7005 10.1408 10.2264 PRESSURE: 447680 82.8257 145.94 -23.634 53.8067 281.948 -211.719 -34.1429 9.0799 -96.1931 GPRESSURE: 447680 154.234 181.62 9.98405 93.6918 296.242 -202.625 -49.426 87.5792 -69.7001 PRESSAVG: 447680 83.1325 108.268 -35.1258 71.5558 83.5455 -71.1655 -64.6966 153.216 -156.824 GPRESSAVG: 447680 87.4793 109.356 -36.5435 75.4701 77.1638 -68.191 -70.9548 149.404 -153.33 TIMING: 447680 CPU: 1354.59, 0.00292473/step Wall: 1354.59, 0.00292473/step, 0.0425061 hours remaining, 207.390625 MB of memory in use. ENERGY: 447680 741.1608 2020.3526 1984.5947 116.8083 -206114.3083 18010.6079 121.2734 0.0000 34452.3229 -148667.1876 300.8807 -183119.5106 -148576.2015 300.7014 89.5270 126.9255 557525.7898 3.2847 3.7710 PRESSURE: 447720 14.9395 19.6609 -3.41187 -46.6375 -124.414 -31.2063 14.6593 150.72 43.4117 GPRESSURE: 447720 80.6734 51.4587 56.2818 -77.1751 -76.2653 -82.2088 -94.01 177.698 19.1348 PRESSAVG: 447720 167.987 132.117 37.4195 45.8596 -16.4063 -103.233 41.7563 113.597 -109.988 GPRESSAVG: 447720 158.71 132.6 35.1481 44.0983 -11.1831 -104.542 42.6082 118.501 -107.021 TIMING: 447720 CPU: 1354.71, 0.00297352/step Wall: 1354.71, 0.00297352/step, 0.0431821 hours remaining, 207.390625 MB of memory in use. ENERGY: 447720 718.4056 2065.2028 1988.5753 109.1551 -205519.9686 17567.3131 124.4683 0.0000 34292.2674 -148654.5808 299.4829 -182946.8483 -148561.2434 300.0076 -22.0208 7.8476 557378.2065 13.8640 13.5019 PRESSURE: 447760 -350.261 83.635 -4.78158 10.3724 -74.6423 7.69468 16.3869 96.2109 -208.239 GPRESSURE: 447760 -247.883 114.185 -71.0886 -7.61023 -88.9859 -40.7949 88.9977 131.497 -187.189 PRESSAVG: 447760 -23.6774 88.5401 -15.5178 20.8727 130.187 -153.153 12.8958 -24.0071 -100.75 GPRESSAVG: 447760 -13.9132 86.5837 -2.89517 28.9453 129.926 -156.564 14.1787 -25.9043 -109.574 TIMING: 447760 CPU: 1354.83, 0.00292294/step Wall: 1354.83, 0.00292294/step, 0.042415 hours remaining, 207.390625 MB of memory in use. ENERGY: 447760 740.5002 2022.0106 1998.9636 114.7434 -205347.0892 17407.6838 119.4345 0.0000 34191.1684 -148752.5847 298.6000 -182943.7531 -148654.0966 299.6227 -211.0473 -174.6860 557826.1339 1.9199 2.1464 PRESSURE: 447800 122.408 145.024 59.7833 32.4902 27.9019 -87.1425 68.797 -54.8168 -102.097 GPRESSURE: 447800 146.231 133.996 -23.3285 -15.9332 45.6914 -30.6891 80.1701 -86.4347 -56.7231 PRESSAVG: 447800 133.566 27.1656 14.6563 -58.2106 7.78075 -98.6193 17.7147 -25.0431 -124.385 GPRESSAVG: 447800 121.716 24.478 9.25206 -63.9276 10.652 -97.8677 26.6494 -31.9862 -115.083 TIMING: 447800 CPU: 1354.94, 0.00291512/step Wall: 1354.94, 0.00291512/step, 0.0422693 hours remaining, 207.390625 MB of memory in use. ENERGY: 447800 675.6984 2064.0420 2000.3141 114.6963 -205525.0118 17551.3187 111.3892 0.0000 34345.5008 -148662.0521 299.9478 -183007.5529 -148560.9026 298.8657 16.0707 45.0666 557146.8453 5.6540 5.7615 PRESSURE: 447840 214.118 -6.76102 80.2389 -86.8491 32.1026 203.105 111.951 84.0198 85.8595 GPRESSURE: 447840 237.258 -28.2614 -5.84702 -35.3786 32.7964 238.683 60.6136 17.0737 151.93 PRESSAVG: 447840 157.714 184.233 -72.9368 81.1218 14.3711 25.0952 -48.2746 -24.2382 -103.617 GPRESSAVG: 447840 163.184 188.635 -54.771 69.1709 9.60487 36.9786 -56.1242 -29.7554 -104.907 TIMING: 447840 CPU: 1355.06, 0.00293826/step Wall: 1355.06, 0.00293826/step, 0.0425721 hours remaining, 207.390625 MB of memory in use. ENERGY: 447840 727.2409 1991.9212 2007.2366 119.4973 -206156.0368 17979.7247 119.7315 0.0000 34521.7560 -148688.9285 301.4871 -183210.6845 -148595.9891 299.9947 110.6934 140.6612 555993.4291 22.8227 22.6273 PRESSURE: 447880 102.975 173.436 -5.55372 149.688 157.34 151.611 35.2043 -30.2576 -37.3025 GPRESSURE: 447880 133.515 156.354 -17.7471 91.2611 241.84 147.647 -35.9597 -88.0694 -69.2076 PRESSAVG: 447880 109.653 87.4631 15.9633 31.171 -70.9365 82.3893 56.7856 -81.8017 32.2523 GPRESSAVG: 447880 108.952 92.6453 4.36508 31.6481 -65.6186 68.7118 50.3538 -65.5421 28.7227 TIMING: 447880 CPU: 1355.18, 0.00293515/step Wall: 1355.18, 0.00293515/step, 0.0424945 hours remaining, 207.390625 MB of memory in use. ENERGY: 447880 714.6149 2006.7794 1997.3724 116.9189 -205782.3339 17935.0300 125.4380 0.0000 34287.0824 -148599.0979 299.4376 -182886.1802 -148498.1891 300.6470 74.3375 102.0492 557744.6655 23.6563 24.0186 PRESSURE: 447920 45.7044 60.4394 74.9737 72.1841 54.6889 60.6331 111.695 -77.9413 151.859 GPRESSURE: 447920 53.3619 112.056 66.2492 72.5619 73.9415 126.521 101.46 -142.41 227.968 PRESSAVG: 447920 129.155 53.564 22.5459 51.6684 -103.812 66.2557 58.6227 -104.142 69.5627 GPRESSAVG: 447920 125.421 52.7016 16.2511 61.2174 -106.142 63.7185 65.7715 -107.976 75.2403 TIMING: 447920 CPU: 1355.29, 0.00292089/step Wall: 1355.29, 0.00292089/step, 0.0422556 hours remaining, 207.390625 MB of memory in use. ENERGY: 447920 738.3890 1992.9648 1979.3410 110.7462 -205987.1541 18079.5323 117.5217 0.0000 34343.3205 -148625.3387 299.9288 -182968.6593 -148531.3008 299.0795 84.0841 118.4238 557441.4647 31.6354 31.5063 PRESSURE: 447960 -257.698 35.0497 -120.542 24.3621 -106.185 12.7849 -107.064 -87.7659 12.7852 GPRESSURE: 447960 -221.587 43.8791 -88.7145 -4.26197 -64.0463 -6.37959 -129.456 -113.63 18.0892 PRESSAVG: 447960 -23.9523 -49.0023 9.39683 -44.6007 -8.34399 139.017 40.7033 20.8357 21.3847 GPRESSAVG: 447960 -20.102 -61.0458 10.6216 -39.3027 -7.98279 152.232 39.5605 11.308 17.437 TIMING: 447960 CPU: 1355.41, 0.00296429/step Wall: 1355.41, 0.00296429/step, 0.0428504 hours remaining, 207.390625 MB of memory in use. ENERGY: 447960 734.6155 2045.6546 2016.8185 114.4119 -205418.7814 17579.2204 119.3132 0.0000 34217.5270 -148591.2203 298.8302 -182808.7473 -148491.5439 300.4334 -117.0325 -89.1813 558230.1356 -3.6372 -3.5492 PRESSURE: 448000 -2.9312 -5.96856 77.0912 43.9845 245.299 -35.0011 39.7916 -70.4426 -39.6367 GPRESSURE: 448000 12.2422 15.1377 53.2807 -0.385129 251.608 -35.6969 53.3816 -26.7502 44.8835 PRESSAVG: 448000 -64.0332 63.7247 -1.87135 81.1825 120.147 -121.316 -23.2493 -181.479 9.67464 GPRESSAVG: 448000 -62.9886 67.9102 6.39585 67.8349 123.705 -127.26 -31.9593 -181.622 5.42394 TIMING: 448000 CPU: 1355.53, 0.00297341/step Wall: 1355.53, 0.00297341/step, 0.0429492 hours remaining, 207.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 448000 700.9989 2023.9122 1996.0783 125.4612 -205616.4900 17722.4643 115.7104 0.0000 34281.0560 -148650.8087 299.3850 -182931.8647 -148563.1840 299.8677 67.5770 102.9112 557535.1540 21.9295 22.0469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 448000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 448000 WRITING COORDINATES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 448000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 448040 77.1867 -95.4485 183.283 -29.0685 133.534 15.505 145.418 -100.91 -0.637019 GPRESSURE: 448040 127.481 -111.467 185.541 -1.33365 134.025 -109.495 124.463 0.51092 51.5813 PRESSAVG: 448040 85.6486 -45.7384 63.033 8.9661 33.8996 -52.0364 26.1561 -116.256 17.3116 GPRESSAVG: 448040 87.5036 -37.4376 58.9772 7.91999 28.7614 -58.4177 28.6105 -105.975 20.4184 TIMING: 448040 CPU: 1355.69, 0.00406387/step Wall: 1355.69, 0.00406387/step, 0.0586552 hours remaining, 207.390625 MB of memory in use. ENERGY: 448040 707.2608 2007.5696 2006.4661 117.8103 -205652.5603 17715.5950 108.1713 0.0000 34313.3005 -148676.3866 299.6666 -182989.6871 -148580.4915 299.9674 70.0278 104.3626 557338.2673 45.6199 45.5611 PRESSURE: 448080 91.484 -85.5551 -129.919 -16.9222 149.566 -65.0321 -190.805 -172.973 -146.218 GPRESSURE: 448080 132.131 -56.8969 -71.155 -93.2683 162.547 -142.213 -266.337 -203.377 -103.098 PRESSAVG: 448080 77.3273 -36.8998 28.2863 35.3696 24.1047 99.6423 -26.8029 -29.4742 -3.58617 GPRESSAVG: 448080 70.5721 -40.4419 21.9515 39.9504 24.8899 99.7942 -19.9162 -21.2092 2.63294 TIMING: 448080 CPU: 1355.81, 0.00291791/step Wall: 1355.81, 0.00291791/step, 0.0420828 hours remaining, 207.390625 MB of memory in use. ENERGY: 448080 736.9154 2050.4088 1969.5469 110.1727 -205775.1419 17847.1455 114.3395 0.0000 34330.6723 -148615.9409 299.8183 -182946.6132 -148521.1892 300.4914 31.6108 63.8602 557356.5286 32.6153 32.6983 PRESSURE: 448120 268.936 -59.5842 -26.0082 -69.0942 363.846 17.5097 -97.3963 7.1786 -153.091 GPRESSURE: 448120 291.241 -103.255 7.13484 -82.1775 439.254 -70.404 -73.3225 0.390913 -153.223 PRESSAVG: 448120 147.453 -34.4127 2.38165 2.69017 126.635 -38.6957 -57.2807 -101.023 -50.3593 GPRESSAVG: 448120 150.227 -47.2277 8.99597 8.50794 127.968 -28.0336 -59.8633 -114.244 -53.0266 TIMING: 448120 CPU: 1355.93, 0.00294473/step Wall: 1355.93, 0.00294473/step, 0.0424368 hours remaining, 207.390625 MB of memory in use. ENERGY: 448120 711.6941 1950.8986 2002.6300 117.2686 -205712.8435 17826.1983 122.9128 0.0000 34319.4631 -148661.7780 299.7204 -182981.2411 -148565.4317 300.1754 159.8969 192.4244 557000.3018 74.5761 75.0563 PRESSURE: 448160 -83.0538 183.041 -94.4838 152.515 -33.0269 -171.858 -168.346 35.9429 -495.217 GPRESSURE: 448160 -25.0355 277.253 -175.602 158.111 -1.60711 -237.43 -63.6909 52.8122 -484.76 PRESSAVG: 448160 58.2707 60.2859 60.178 32.3134 164.979 -73.2844 -11.5375 37.9739 -323.276 GPRESSAVG: 448160 59.2154 73.4768 58.5891 19.1358 166.622 -82.7739 -10.9829 42.235 -327.326 TIMING: 448160 CPU: 1356.05, 0.00293769/step Wall: 1356.05, 0.00293769/step, 0.0423027 hours remaining, 207.390625 MB of memory in use. ENERGY: 448160 712.6160 1988.7444 1992.7823 115.8170 -205747.3780 17640.1980 119.5576 0.0000 34526.8282 -148650.8346 301.5314 -183177.6628 -148549.8627 299.6335 -203.7658 -170.4674 557807.5027 -33.3423 -33.8293 PRESSURE: 448200 243.842 296.452 14.2795 283.306 198.6 -30.7746 -59.6884 118.987 -57.8534 GPRESSURE: 448200 339.394 344.84 81.3714 185.447 192.835 -28.5446 -77.1775 144.261 -43.6046 PRESSAVG: 448200 100.992 77.4299 55.7666 56.5987 175.894 -55.9431 -20.2131 125.913 -153.763 GPRESSAVG: 448200 99.2623 78.899 63.5684 61.4969 172.602 -50.1932 -25.0508 119.503 -149.322 TIMING: 448200 CPU: 1356.16, 0.00296636/step Wall: 1356.16, 0.00296637/step, 0.0426827 hours remaining, 207.390625 MB of memory in use. ENERGY: 448200 737.9544 2013.5246 1986.8650 91.4036 -206033.7894 18004.6763 115.0421 0.0000 34410.9632 -148673.3602 300.5195 -183084.3234 -148582.2477 300.3153 128.1962 162.8748 557084.0292 41.0409 40.8475 PRESSURE: 448240 -95.2434 22.6386 54.7711 46.8992 190.715 -104.992 -44.4492 34.0124 106.328 GPRESSURE: 448240 -35.8253 -16.1603 140.777 28.7995 256.882 -103.719 -98.8283 -24.749 79.5242 PRESSAVG: 448240 18.1209 58.1819 69.1504 54.4 -4.91426 -65.5845 -22.3811 89.5792 -66.7175 GPRESSAVG: 448240 18.409 48.8938 56.0862 62.3927 -2.6449 -72.0598 -10.781 101.052 -69.6459 TIMING: 448240 CPU: 1356.28, 0.00293432/step Wall: 1356.28, 0.00293428/step, 0.0421884 hours remaining, 207.390625 MB of memory in use. ENERGY: 448240 749.4966 2033.8302 1991.1765 102.3979 -205832.4518 17877.4863 120.4227 0.0000 34285.4011 -148672.2404 299.4229 -182957.6415 -148578.7084 299.7774 67.2664 100.1937 556183.5709 -17.8370 -17.9606 PRESSURE: 448280 -184.104 26.7867 69.7478 57.9713 -107.261 88.7406 101.823 88.3371 133.525 GPRESSURE: 448280 -134.001 -51.889 70.9411 141.361 -93.0231 6.17384 83.5001 183.907 172.425 PRESSAVG: 448280 -81.9267 -24.835 135.886 7.28811 90.8388 -114.904 95.9434 -56.2779 63.2233 GPRESSAVG: 448280 -81.4819 -22.2976 130.892 -3.85738 88.1236 -114.993 96.614 -61.3398 66.0219 TIMING: 448280 CPU: 1356.4, 0.00291532/step Wall: 1356.4, 0.00291536/step, 0.0418841 hours remaining, 207.390625 MB of memory in use. ENERGY: 448280 744.4111 1997.3867 1981.3548 105.3192 -205620.9462 17678.7580 117.3343 0.0000 34297.7323 -148698.6499 299.5306 -182996.3822 -148598.9695 299.4609 -52.6135 -18.1998 556729.7324 24.0451 24.2212 LDB: ============= START OF LOAD BALANCING ============== 1359.81 LDB: ============== END OF LOAD BALANCING =============== 1359.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1359.81 PRESSURE: 448320 -265.52 146.158 -118.976 173.892 -56.1739 -112.449 -46.4665 -198.204 37.8557 GPRESSURE: 448320 -268.15 124.649 -74.6798 142.217 15.1263 -67.7685 -39.6594 -197.532 67.1814 PRESSAVG: 448320 -55.6454 48.0558 62.5006 77.4797 13.7021 -0.462788 120.286 -45.5726 95.6346 GPRESSAVG: 448320 -61.3451 51.1167 56.8573 74.441 19.1805 8.79815 115.044 -49.7517 97.431 TIMING: 448320 CPU: 1356.52, 0.0029765/step Wall: 1356.52, 0.0029765/step, 0.0427292 hours remaining, 207.457031 MB of memory in use. ENERGY: 448320 717.5316 2054.9029 1965.6722 117.0214 -205505.6078 17510.3463 109.9507 0.0000 34323.4654 -148706.7172 299.7554 -183030.1827 -148608.9849 298.1338 -94.6128 -61.9475 556464.5480 17.8971 18.4221 PRESSURE: 448360 -14.4738 -0.0701092 -50.5324 23.5858 -177.913 89.2666 97.0095 -95.9214 186.642 GPRESSURE: 448360 14.401 -64.5978 -39.3135 -32.1995 -132.248 -8.02505 114.477 -94.9121 222.186 PRESSAVG: 448360 -4.80521 -12.0458 -97.6333 9.33156 -120.496 -10.5853 6.07747 -149.569 67.2734 GPRESSAVG: 448360 3.04377 -14.8284 -81.6355 17.7907 -127.498 -19.7549 3.37941 -146.411 66.698 TIMING: 448360 CPU: 1356.64, 0.00294748/step Wall: 1356.64, 0.00294748/step, 0.04228 hours remaining, 207.457031 MB of memory in use. ENERGY: 448360 736.5028 2057.6225 1989.3144 108.5506 -205645.4453 17622.7721 108.0992 0.0000 34316.0006 -148706.5831 299.6902 -183022.5836 -148614.1452 299.5896 -1.9148 34.7796 556610.8848 -19.3425 -19.2521 LDB: ============= START OF LOAD BALANCING ============== 1360.1 LDB: Largest compute 4820 load 0.029186 is 24.8% of average load 0.117845 LDB: Average compute 0.001718 is 1.5% of average load 0.117845 LDB: TIME 1360.11 LOAD: AVG 0.117845 MAX 0.160269 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.457 MB LDB: TIME 1360.11 LOAD: AVG 0.117845 MAX 0.160269 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.457 MB LDB: TIME 1360.11 LOAD: AVG 0.117845 MAX 0.160269 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1360.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1360.11 PRESSURE: 448400 3.70608 -48.953 -256.896 -18.0225 -119.405 243.368 -90.584 41.8355 -160.244 GPRESSURE: 448400 55.8499 -60.1716 -312.622 -11.3553 -49.2952 169.785 -55.4783 155.996 -181.026 PRESSAVG: 448400 79.4082 -40.7992 -203.178 -13.2885 -104.783 222.581 -33.9334 20.5572 -43.7077 GPRESSAVG: 448400 80.7716 -38.0477 -209.188 -15.5028 -99.2901 225.096 -33.6933 19.1345 -52.6533 TIMING: 448400 CPU: 1356.76, 0.00317468/step Wall: 1356.76, 0.00317468/step, 0.0455038 hours remaining, 209.003906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 448400 692.3668 2045.6701 1986.2720 110.0282 -205739.6978 17668.5109 108.4240 0.0000 34358.7681 -148769.6577 300.0637 -183128.4258 -148676.9428 299.9388 -91.9809 -58.1572 556700.7923 -23.0274 -23.7239 PRESSURE: 448440 -291.117 -135.434 -180.361 -123.471 130.026 286.352 -21.3973 233.222 -212.635 GPRESSURE: 448440 -221.415 -47.7392 -240.781 -182.527 80.2618 175.676 -39.2705 198.407 -146.808 PRESSAVG: 448440 -39.5671 -54.2648 -146.271 -23.7134 142.126 179.733 6.05547 51.2301 -30.4238 GPRESSAVG: 448440 -41.3752 -53.2505 -144.177 -21.7203 137.212 183.866 -1.64408 52.1318 -25.4596 TIMING: 448440 CPU: 1356.88, 0.00290306/step Wall: 1356.88, 0.00290306/step, 0.0415783 hours remaining, 209.207031 MB of memory in use. ENERGY: 448440 717.6388 2005.3928 1982.0984 116.6231 -205572.4886 17713.4166 110.4210 0.0000 34170.7116 -148756.1863 298.4213 -182926.8979 -148652.0319 299.3144 -124.5752 -95.9873 557301.6509 24.0450 23.4589 PRESSURE: 448480 -26.5302 -70.1439 -146.167 -56.3004 23.0109 -28.3847 -53.4843 -38.9384 -7.30714 GPRESSURE: 448480 -46.9559 -118.342 -221.4 -62.6919 92.0439 -61.6035 30.8804 16.3591 38.9421 PRESSAVG: 448480 -19.9862 -4.89542 -147.022 2.00832 88.4697 63.9531 -23.3474 35.8119 10.1821 GPRESSAVG: 448480 -20.9752 -14.7397 -137.959 7.38254 93.6521 61.1466 -22.5074 31.502 5.50326 TIMING: 448480 CPU: 1357, 0.00297274/step Wall: 1357, 0.00297274/step, 0.0425432 hours remaining, 209.207031 MB of memory in use. ENERGY: 448480 726.5005 2006.4485 1981.6955 101.2790 -205726.3619 17690.4570 120.0653 0.0000 34326.8044 -148773.1117 299.7845 -183099.9161 -148672.5131 299.6021 -3.6088 28.0101 556606.4738 26.2219 26.0601 PRESSURE: 448520 -11.3933 -10.9305 -238.696 -8.48799 -75.3519 80.799 -217.933 123.261 -467.617 GPRESSURE: 448520 -7.24367 37.0447 -296.218 -73.8088 -17.427 67.6222 -183.664 108.735 -435.12 PRESSAVG: 448520 -41.9508 -4.60463 -116.002 -3.88093 187.751 60.7203 -55.6497 72.7509 -82.9581 GPRESSAVG: 448520 -38.8298 2.87126 -115.151 -3.06071 179.376 69.3435 -48.9944 73.0586 -77.4066 TIMING: 448520 CPU: 1357.11, 0.0029088/step Wall: 1357.11, 0.0029088/step, 0.0415959 hours remaining, 209.207031 MB of memory in use. ENERGY: 448520 715.3372 2035.2985 1974.8499 124.6425 -205401.1425 17432.6702 121.1567 0.0000 34231.6394 -148765.5482 298.9534 -182997.1876 -148673.6121 298.8807 -184.7875 -153.2636 557372.8434 20.9475 21.0466 PRESSURE: 448560 155.969 -44.3944 102.2 -95.4864 86.6977 -32.047 87.9143 -3.76731 -257.396 GPRESSURE: 448560 163.171 -113.939 94.0619 -126.38 107.478 -38.1453 35.9646 26.6958 -182.466 PRESSAVG: 448560 116.211 -53.9426 -4.84523 -70.7604 -49.6381 53.2714 -22.2084 93.8929 -219.303 GPRESSAVG: 448560 117.388 -67.2922 -15.9486 -74.0969 -48.7521 37.6086 -21.6168 104.764 -220.821 TIMING: 448560 CPU: 1357.23, 0.00288693/step Wall: 1357.23, 0.00288693/step, 0.041251 hours remaining, 209.207031 MB of memory in use. ENERGY: 448560 695.2684 2015.5460 1968.4695 101.2284 -205752.5003 17841.3265 115.4707 0.0000 34221.0637 -148794.1271 298.8611 -183015.1908 -148697.5630 298.9798 -4.9097 29.3941 557650.5902 -50.9102 -50.7285 PRESSURE: 448600 13.9551 28.9451 67.8735 -70.8096 -157.347 131.205 45.0227 83.1357 208.017 GPRESSURE: 448600 10.8884 -14.4155 116.945 -89.4953 -55.8944 86.4136 10.5446 28.6488 199.19 PRESSAVG: 448600 123.122 -132.081 51.9088 -217.44 -52.2291 -54.3037 34.8579 -58.1963 -12.16 GPRESSAVG: 448600 116.034 -127.545 53.3152 -219.527 -45.2049 -42.0536 38.6032 -71.4285 -13.7305 TIMING: 448600 CPU: 1357.35, 0.00293059/step Wall: 1357.35, 0.0029306/step, 0.0418424 hours remaining, 209.207031 MB of memory in use. ENERGY: 448600 743.0138 2001.4336 1952.6786 113.3553 -206013.2969 17832.5070 114.0940 0.0000 34335.2201 -148920.9943 299.8580 -183256.2144 -148819.7244 299.9899 21.5417 51.3946 556748.6135 19.5776 19.0328 PRESSURE: 448640 118.704 -47.8019 40.3838 -86.7028 6.00805 134.1 12.0642 76.7251 154.882 GPRESSURE: 448640 177.585 -114.1 50.0605 -26.2896 2.07993 178.961 -6.0269 -8.26261 207.858 PRESSAVG: 448640 57.1552 37.0331 79.367 -44.6308 -75.0826 154.156 36.2763 93.9596 -65.3308 GPRESSAVG: 448640 57.8115 36.8494 86.1295 -39.9327 -78.5232 153.502 37.1468 95.4528 -63.7158 TIMING: 448640 CPU: 1357.46, 0.00291903/step Wall: 1357.46, 0.00291903/step, 0.0416448 hours remaining, 209.207031 MB of memory in use. ENERGY: 448640 676.8242 2010.3777 1975.9298 113.1428 -205743.8974 17709.3244 116.8840 0.0000 34178.4376 -148962.9768 298.4888 -183141.4145 -148872.4360 299.2423 93.1980 129.1743 556787.8682 -27.7527 -28.1425 PRESSURE: 448680 146.445 121.689 43.7284 134.669 -308.467 80.9937 50.5009 -34.4747 116.074 GPRESSURE: 448680 150.693 40.9891 47.5052 152.909 -262.12 82.7092 56.3468 -105.517 164.52 PRESSAVG: 448680 -29.1078 3.92225 64.0511 -1.82 -86.297 30.2277 68.1111 -62.1297 207.793 GPRESSAVG: 448680 -29.1304 6.4425 55.9889 -5.16472 -88.9 29.1796 60.3974 -63.5758 209.679 TIMING: 448680 CPU: 1357.58, 0.00290848/step Wall: 1357.58, 0.00290848/step, 0.041462 hours remaining, 209.207031 MB of memory in use. ENERGY: 448680 739.7755 2029.5866 1963.1268 102.5080 -205944.9386 17796.9265 122.4967 0.0000 34155.5682 -149034.9503 298.2891 -183190.5184 -148939.4300 298.3796 -15.3158 17.6979 556045.1521 30.7961 30.5495 PRESSURE: 448720 -36.0638 -52.8242 -67.1297 6.91805 -11.7121 188.628 -59.6819 105.147 146.626 GPRESSURE: 448720 -0.920836 -54.151 -2.94027 -7.41495 4.86967 166.566 -146.448 6.83515 191.879 PRESSAVG: 448720 31.4752 -33.1133 5.4845 5.93673 -95.6377 32.2133 35.3691 -65.1762 96.0267 GPRESSAVG: 448720 32.8943 -34.6719 18.1374 7.34432 -99.5983 37.3379 33.475 -58.4776 97.0801 TIMING: 448720 CPU: 1357.7, 0.00291189/step Wall: 1357.7, 0.00291189/step, 0.0414783 hours remaining, 209.207031 MB of memory in use. ENERGY: 448720 728.2555 2001.9842 1969.0854 113.9502 -206137.7303 17865.0260 115.2562 0.0000 34312.3499 -149031.8230 299.6583 -183344.1729 -148935.3498 299.0739 32.9501 65.2760 556777.0574 10.6214 10.1254 PRESSURE: 448760 -19.9642 -73.8057 -2.08169 -21.0425 21.8276 167.164 -53.0645 125.946 254.209 GPRESSURE: 448760 38.1099 35.1314 8.99855 -127.119 61.1988 167.688 -79.0246 137.034 262.421 PRESSAVG: 448760 7.69405 -57.8985 32.5232 3.7157 40.3565 -68.9303 -0.81154 -132.712 -23.7965 GPRESSAVG: 448760 1.42053 -51.8432 23.8736 0.656845 42.1448 -78.8989 -1.31037 -124.368 -19.9346 TIMING: 448760 CPU: 1357.81, 0.00292737/step Wall: 1357.81, 0.00292737/step, 0.0416663 hours remaining, 209.207031 MB of memory in use. ENERGY: 448760 709.7389 2038.0057 1968.2930 112.7389 -206154.4361 17947.8789 117.4497 0.0000 34178.5079 -149081.8230 298.4894 -183260.3309 -148987.2866 299.9218 85.3576 120.5767 556173.3687 8.0847 7.8769 PRESSURE: 448800 285.154 -312.242 77.7433 -252.184 243.978 17.355 59.8374 90.0359 109.794 GPRESSURE: 448800 341.326 -262.722 108.186 -338.873 280.265 -41.0943 74.9223 170.718 115.445 PRESSAVG: 448800 5.32673 -126.466 27.1232 -73.2702 32.9179 38.0071 -12.1183 63.0943 33.8134 GPRESSAVG: 448800 6.3178 -126.11 21.301 -71.711 36.3688 35.5138 -2.35849 56.4446 30.0245 TIMING: 448800 CPU: 1357.93, 0.00296768/step Wall: 1357.93, 0.00296768/step, 0.042207 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: 448800 733.3960 2049.4144 1958.6653 105.0220 -206325.6401 18211.4170 114.0609 0.0000 34064.0509 -149089.6136 297.4898 -183153.6645 -148997.2342 298.3354 212.9754 245.6788 556069.2903 24.0193 24.2370 PRESSURE: 448840 -39.3663 -4.93193 27.3915 54.8364 120.07 -68.2705 24.5205 51.7161 213.682 GPRESSURE: 448840 -48.9351 42.2661 14.5754 58.818 210.176 -66.29 54.4474 76.2955 236.501 PRESSAVG: 448840 -41.814 -71.4824 -42.3819 -6.71786 91.587 -24.305 -48.5081 81.448 -39.9288 GPRESSAVG: 448840 -44.3001 -77.6914 -41.6169 4.43201 94.383 -16.1945 -58.9943 76.0714 -40.2409 TIMING: 448840 CPU: 1358.05, 0.00299782/step Wall: 1358.05, 0.00299782/step, 0.0426024 hours remaining, 209.207031 MB of memory in use. ENERGY: 448840 703.0756 2055.8217 1974.3123 122.3822 -206121.7915 17785.8109 112.7356 0.0000 34259.4657 -149108.1875 299.1964 -183367.6532 -149016.7642 299.4391 98.1286 132.5808 556402.7922 3.2814 3.2807 PRESSURE: 448880 -57.1965 -83.4895 -136.385 -130.918 -239.771 -44.7598 -144.69 -0.498579 26.7833 GPRESSURE: 448880 11.2054 -151.588 -135.328 -42.1533 -182.992 -1.43643 -36.5198 -18.9958 -3.10285 PRESSAVG: 448880 -7.68952 -4.90612 -125.485 2.32944 -60.6135 -80.7555 -132.275 23.6286 188.287 GPRESSAVG: 448880 -3.74379 -7.6614 -126.545 -13.2681 -60.3337 -84.2704 -124.479 32.6997 184.071 TIMING: 448880 CPU: 1358.17, 0.00300859/step Wall: 1358.17, 0.00300858/step, 0.0427219 hours remaining, 209.207031 MB of memory in use. ENERGY: 448880 719.0706 2081.4039 1954.0030 112.8131 -205704.2879 17522.1874 113.2333 0.0000 34078.5970 -149122.9796 297.6169 -183201.5765 -149026.0883 299.0745 -90.0615 -58.2964 556897.6262 39.9945 39.9977 PRESSURE: 448920 -148.351 -85.372 197.691 -178.47 -202.97 72.3632 202.828 -59.5841 1.88463 GPRESSURE: 448920 -153.728 -150.161 167.156 -185.555 -158.335 83.4561 165.505 -134.007 66.7505 PRESSAVG: 448920 27.6555 -75.6243 31.2569 -147.451 -104.636 30.9496 43.9689 -14.4315 90.6733 GPRESSAVG: 448920 28.8033 -72.0432 43.5518 -140.249 -104.071 25.1388 43.8681 -10.6296 89.519 TIMING: 448920 CPU: 1358.29, 0.00302799/step Wall: 1358.29, 0.00302799/step, 0.0429639 hours remaining, 209.207031 MB of memory in use. ENERGY: 448920 731.7054 2048.8222 1986.9470 116.2228 -205937.2658 17465.1689 115.2637 0.0000 34397.9514 -149075.1842 300.4059 -183473.1356 -148982.4947 299.5495 -116.4786 -81.7707 557523.3859 4.5641 4.7505 PRESSURE: 448960 -145.795 101.485 -7.33587 -5.24016 65.3135 203.046 1.26651 -32.0259 -47.989 GPRESSURE: 448960 -65.6185 90.7375 45.674 -20.2643 5.83182 211.315 7.204 -60.0581 32.3886 PRESSAVG: 448960 -0.0995852 39.4135 -23.5208 -75.5394 -97.5299 55.4133 -14.6077 -147.53 8.3434 GPRESSAVG: 448960 6.57408 36.969 -16.9853 -70.0352 -103.113 60.9336 -22.1125 -153.133 8.40793 TIMING: 448960 CPU: 1358.41, 0.0029934/step Wall: 1358.41, 0.0029934/step, 0.0424398 hours remaining, 209.207031 MB of memory in use. ENERGY: 448960 707.8584 2086.4844 1964.6152 111.5087 -205941.6599 17645.9052 121.8036 0.0000 34155.8727 -149147.6118 298.2917 -183303.4845 -149053.0873 298.6210 -42.8235 -9.1327 557220.7475 -29.7620 -29.3770 PRESSURE: 449000 32.1439 33.2611 184.256 -43.3314 309.384 240.067 98.385 123.66 283.948 GPRESSURE: 449000 37.163 35.6376 163.634 -36.2899 317.972 200.522 -37.0075 147.77 374.196 PRESSAVG: 449000 -193.273 103.66 106.037 8.96254 97.422 172.325 63.5645 -6.74764 145.336 GPRESSAVG: 449000 -199.575 113.286 87.9176 -5.57173 95.4054 183.321 68.0757 -19.0891 152.914 TIMING: 449000 CPU: 1358.53, 0.00299608/step Wall: 1358.53, 0.00299608/step, 0.0424445 hours remaining, 209.207031 MB of memory in use. ENERGY: 449000 679.4283 2081.9740 1976.1333 107.2783 -206374.4196 17908.9298 122.0726 0.0000 34283.4409 -149215.1625 299.4058 -183498.6034 -149122.8207 299.2507 208.4918 243.1106 555785.0129 16.4950 16.2481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 449000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 449000 WRITING COORDINATES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 449000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 449040 -86.5547 -29.2953 148.13 -70.3864 132.377 -21.3671 40.1529 -97.4951 128.411 GPRESSURE: 449040 -29.3526 -90.0756 57.4348 -68.2129 165.118 -84.4358 41.6166 -62.9204 133.575 PRESSAVG: 449040 -43.0607 -37.0546 88.1946 -82.5512 38.6261 93.6823 -8.87175 1.1895 63.0845 GPRESSAVG: 449040 -44.5699 -39.2657 98.6778 -81.7176 39.0659 86.5718 -13.5257 5.61245 64.4884 TIMING: 449040 CPU: 1358.71, 0.00431142/step Wall: 1358.71, 0.00431142/step, 0.0610306 hours remaining, 209.207031 MB of memory in use. ENERGY: 449040 729.8237 2045.9448 1970.4455 116.8481 -206292.4005 17771.2400 122.6232 0.0000 34367.9215 -149167.5536 300.1436 -183535.4751 -149079.1887 298.4268 58.0777 89.7801 555771.8623 19.5500 19.6615 PRESSURE: 449080 -88.681 -38.4112 177.363 -42.9477 326.22 83.4072 50.6067 64.4726 -11.6209 GPRESSURE: 449080 -126.942 -43.7791 153.675 -11.6679 357.961 92.4646 -4.08095 59.998 83.7066 PRESSAVG: 449080 16.3853 -111.927 150.247 -128.582 42.6599 50.4822 46.8458 3.02281 -42.8875 GPRESSAVG: 449080 19.0356 -109.112 140.107 -122.103 46.9258 50.0193 51.9259 6.0295 -50.8567 TIMING: 449080 CPU: 1358.82, 0.00292723/step Wall: 1358.82, 0.00292723/step, 0.041404 hours remaining, 209.207031 MB of memory in use. ENERGY: 449080 702.6667 2086.5989 1985.5419 123.6726 -206265.7423 17899.8777 119.1415 0.0000 34190.4446 -149157.7984 298.5937 -183348.2430 -149052.7126 299.4393 75.3060 104.9086 555808.3733 5.3859 5.0349 PRESSURE: 449120 160.074 -23.0501 250.488 -12.1291 176.749 -19.8348 183.225 -71.104 -119.051 GPRESSURE: 449120 178.402 -25.4648 254.929 1.91497 222.204 38.2865 187.748 -50.2888 -67.8755 PRESSAVG: 449120 25.405 -6.96363 189.158 -7.58663 61.51 33.5326 81.5303 11.3245 -68.4724 GPRESSAVG: 449120 26.3761 -13.1565 199.609 -3.50738 60.2514 26.4202 75.3055 20.0378 -66.4928 TIMING: 449120 CPU: 1358.94, 0.00296172/step Wall: 1358.94, 0.00296172/step, 0.041859 hours remaining, 209.207031 MB of memory in use. ENERGY: 449120 714.7722 2042.4522 1995.9824 113.7587 -206373.3411 18010.1446 110.4528 0.0000 34149.1774 -149236.6008 298.2333 -183385.7782 -149140.7821 298.6339 72.5907 110.9100 555489.3867 6.1475 6.7116 PRESSURE: 449160 -131.248 26.6812 166.029 54.1451 137.655 43.2855 125.47 9.36628 -70.8944 GPRESSURE: 449160 -74.8571 31.8807 173.794 53.3557 163.053 109.029 172.48 5.24745 -62.0819 PRESSAVG: 449160 -27.7968 23.2397 111.786 39.289 73.4444 -41.9033 63.2923 -82.5843 -68.0396 GPRESSAVG: 449160 -25.1299 23.5743 99.0966 37.9301 74.6609 -43.6306 82.6649 -96.94 -74.4471 TIMING: 449160 CPU: 1359.06, 0.00301634/step Wall: 1359.06, 0.00301634/step, 0.0425975 hours remaining, 209.207031 MB of memory in use. ENERGY: 449160 766.8589 2010.6770 1983.2766 113.7486 -206250.2767 17813.6946 113.7829 0.0000 34182.3896 -149265.8485 298.5233 -183448.2381 -149171.6225 298.6101 -21.4959 8.7045 555027.7244 -7.4640 -8.3053 PRESSURE: 449200 161.567 -45.1559 -13.6806 -88.3395 74.7641 -153.563 59.2288 -181.913 11.1473 GPRESSURE: 449200 187.895 48.0389 -72.8901 -84.4984 111.33 -123.646 85.0088 -159.652 55.3676 PRESSAVG: 449200 60.6052 45.3456 -38.5799 42.5304 -72.3231 15.4437 -16.9267 -27.8792 -98.9806 GPRESSAVG: 449200 62.6914 53.9911 -34.5142 38.5367 -77.3814 12.4172 -28.7601 -13.2323 -95.6072 TIMING: 449200 CPU: 1359.18, 0.00300856/step Wall: 1359.18, 0.00300856/step, 0.0424541 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: 449200 722.8416 2060.0517 1986.1375 103.9267 -206299.4312 17816.0147 116.9981 0.0000 34204.3419 -149289.1190 298.7150 -183493.4609 -149199.3310 298.3336 82.4929 118.1975 555451.7968 -36.8995 -36.7657 PRESSURE: 449240 280.985 131.141 -143.411 46.1543 64.3628 -39.9158 -85.8759 55.9562 68.6165 GPRESSURE: 449240 299.364 187.455 -82.2636 3.7247 86.3991 24.6103 -85.2674 -25.331 126.502 PRESSAVG: 449240 62.0141 92.522 -133.546 30.6754 81.1406 -8.09771 -50.0747 13.526 -211.16 GPRESSAVG: 449240 59.0634 81.9654 -125.919 28.2038 84.8819 -4.92193 -63.2851 12.7249 -213.118 TIMING: 449240 CPU: 1359.3, 0.00294001/step Wall: 1359.3, 0.00294/step, 0.0414541 hours remaining, 209.464844 MB of memory in use. ENERGY: 449240 756.7192 2052.9368 1957.4853 128.8891 -207004.3545 18282.6498 116.9664 0.0000 34409.7586 -149298.9494 300.5090 -183708.7079 -149201.0929 299.5662 137.9880 170.7551 554535.7297 -22.6683 -23.0577 PRESSURE: 449280 78.6817 149.872 135.239 -1.40885 138.567 -193.081 64.3379 -7.52687 23.0886 GPRESSURE: 449280 135.652 158.167 168.002 -48.7798 148.951 -181.064 99.5604 8.36195 62.6294 PRESSAVG: 449280 88.3922 71.6495 -8.56316 -56.6377 42.7579 -106.622 -20.9478 45.1098 -32.7969 GPRESSAVG: 449280 89.0615 74.2729 -9.28041 -48.6399 37.1627 -98.8781 -18.0508 36.5771 -26.4682 TIMING: 449280 CPU: 1359.42, 0.00295031/step Wall: 1359.42, 0.00295031/step, 0.0415666 hours remaining, 209.464844 MB of memory in use. ENERGY: 449280 725.0916 2009.7208 1976.5502 107.5020 -206496.1172 18083.7735 110.9039 0.0000 34221.1461 -149261.4290 298.8618 -183482.5751 -149163.2898 299.2710 80.1125 115.7442 554858.2679 32.7844 33.2520 PRESSURE: 449320 95.9807 149.742 49.4614 12.1323 418.988 -158.943 3.64355 -4.95661 171.455 GPRESSURE: 449320 167.519 176.482 118.44 -124.743 423.796 -57.4262 -11.1938 -37.5351 196.375 PRESSAVG: 449320 35.747 50.2781 109.131 -98.137 47.1009 -211.662 39.2481 -37.284 -129.741 GPRESSAVG: 449320 29.8237 62.3258 110.094 -107.573 50.0364 -213.22 38.4536 -32.3686 -128.915 TIMING: 449320 CPU: 1359.54, 0.00295182/step Wall: 1359.54, 0.00295182/step, 0.0415551 hours remaining, 209.464844 MB of memory in use. ENERGY: 449320 708.1356 2016.1529 2010.8486 124.9518 -206604.8571 18089.6810 126.5376 0.0000 34214.5995 -149313.9499 298.8046 -183528.5495 -149218.6330 297.9439 228.8077 262.5634 554870.8630 -15.6309 -16.3517 PRESSURE: 449360 62.022 -245.946 -95.9437 -293.968 -74.7944 -34.3498 -67.7822 -52.1685 -348.732 GPRESSURE: 449360 131.809 -131.599 -176.592 -346.688 -106.867 -65.4194 2.3243 -72.1858 -274.681 PRESSAVG: 449360 10.5159 -3.1578 -4.86613 -86.5447 58.0275 -64.9209 -6.5763 3.98228 49.8988 GPRESSAVG: 449360 12.9184 -16.0867 -10.8573 -73.8593 62.4246 -61.7383 1.96127 -2.34962 43.6367 TIMING: 449360 CPU: 1359.65, 0.00295212/step Wall: 1359.65, 0.00295212/step, 0.0415265 hours remaining, 209.464844 MB of memory in use. ENERGY: 449360 722.4664 2007.3978 2006.3558 102.9106 -206088.2318 17654.7852 125.8945 0.0000 34198.2042 -149270.2172 298.6614 -183468.4214 -149171.1113 297.9235 -120.5014 -83.2462 556837.2025 39.4807 39.6599 PRESSURE: 449400 -174.146 -153.823 44.5499 -129.404 -161.992 97.8267 152.765 -19.9131 37.396 GPRESSURE: 449400 -125.484 -179.133 -4.59933 -47.9023 -104.396 88.2544 81.3172 46.5222 35.3054 PRESSAVG: 449400 76.9317 -43.598 -100.843 -70.8248 -49.3812 78.8445 -36.5076 2.20353 16.0274 GPRESSAVG: 449400 74.176 -42.3344 -96.0261 -79.5625 -51.8391 75.9388 -38.3691 4.35941 20.7915 TIMING: 449400 CPU: 1359.77, 0.0029209/step Wall: 1359.77, 0.0029209/step, 0.0410549 hours remaining, 209.464844 MB of memory in use. ENERGY: 449400 732.8760 2037.0012 1981.8717 113.6213 -206202.9443 17742.4808 122.0478 0.0000 34177.6022 -149295.4434 298.4815 -183473.0456 -149200.8002 298.3104 -99.5808 -64.8584 556752.1206 14.5260 14.3761 PRESSURE: 449440 -107.959 -72.3621 -200.486 -4.94316 -180.512 -121.977 -53.5371 -201.023 -116.179 GPRESSURE: 449440 -79.7819 -83.4303 -270.428 5.76922 -112.57 -103.194 4.42062 -229.32 -121.947 PRESSAVG: 449440 24.5371 -115.494 -184.367 -62.8918 -161.757 -60.064 -55.1482 -174.259 197.046 GPRESSAVG: 449440 30.6892 -114.513 -185.354 -53.4127 -164.258 -70.8435 -55.2263 -171.858 192.278 TIMING: 449440 CPU: 1359.89, 0.00294636/step Wall: 1359.89, 0.00294636/step, 0.04138 hours remaining, 209.464844 MB of memory in use. ENERGY: 449440 757.9621 2045.9433 2022.5218 109.4254 -206088.6191 17585.8275 123.7207 0.0000 34105.2104 -149338.0081 297.8493 -183443.2185 -149241.8661 298.4036 -134.8835 -104.7663 556208.9132 19.9419 19.5698 PRESSURE: 449480 -21.0541 -120.34 -201.764 -2.99381 -22.1231 -17.8717 3.61569 -71.8579 -194.946 GPRESSURE: 449480 -11.6953 -134.375 -187.488 -7.87254 53.1946 29.5503 -63.2829 -52.0471 -182.252 PRESSAVG: 449480 54.3312 -232.609 -108.788 -139.294 1.49702 43.6886 66.8207 -21.9552 -61.4439 GPRESSAVG: 449480 47.2662 -229.4 -105.434 -146.066 6.05427 46.0841 67.0373 -14.7334 -58.0622 TIMING: 449480 CPU: 1360, 0.00291043/step Wall: 1360, 0.00291043/step, 0.040843 hours remaining, 209.464844 MB of memory in use. ENERGY: 449480 749.2165 2055.8818 2027.5458 116.5198 -206197.1463 17715.8247 114.2806 0.0000 34099.0677 -149318.8093 297.7956 -183417.8770 -149226.5666 298.4334 -79.3746 -46.9174 556489.0163 -1.8719 -1.5806 PRESSURE: 449520 4.7539 -53.5693 -154.244 39.7288 -182.535 43.9833 126.849 28.1053 -142.871 GPRESSURE: 449520 -42.1071 -151.21 -198.831 74.0897 -68.8644 22.6769 176.144 16.8715 -116.682 PRESSAVG: 449520 92.684 15.17 -165.788 126.997 -74.5543 -54.0649 90.1465 -94.363 107.777 GPRESSAVG: 449520 96.3454 8.96288 -170.679 127.426 -74.0687 -44.0268 86.8971 -110.471 103.388 TIMING: 449520 CPU: 1360.12, 0.00293273/step Wall: 1360.12, 0.00293273/step, 0.0411235 hours remaining, 209.464844 MB of memory in use. ENERGY: 449520 731.1581 2062.1165 1993.9961 124.2905 -206293.1241 17737.8769 122.4732 0.0000 34158.5646 -149362.6482 298.3152 -183521.2128 -149269.6039 298.3834 -106.8841 -75.8846 557154.9460 41.9690 41.8882 PRESSURE: 449560 -219.172 -73.2676 49.5668 -8.66993 -29.4208 -286.748 248.638 -138.733 28.5823 GPRESSURE: 449560 -128.591 -20.2896 0.225043 56.1615 -5.34279 -312.199 226.568 -84.6392 22.7129 PRESSAVG: 449560 -2.842 -149.169 -186.566 -71.1109 13.7763 -91.0193 66.134 -33.0027 -12.407 GPRESSAVG: 449560 -2.61655 -153.278 -186.392 -54.8158 10.3397 -94.3269 72.4496 -30.0532 -8.61535 TIMING: 449560 CPU: 1360.24, 0.00293809/step Wall: 1360.24, 0.00293808/step, 0.0411658 hours remaining, 209.464844 MB of memory in use. ENERGY: 449560 738.6398 2050.7996 2005.2724 117.5234 -206520.8170 17791.3345 124.1475 0.0000 34352.0190 -149341.0808 300.0047 -183693.0998 -149245.2899 298.8905 -73.3369 -37.0736 556626.4969 -0.4909 -0.2974 PRESSURE: 449600 -109.631 150.16 -183.754 210.327 -179.407 -171.388 -42.6433 1.91533 34.6636 GPRESSURE: 449600 -102.552 91.6183 -183.3 193.627 -129.007 -206.94 -28.1222 -30.3942 60.2173 PRESSAVG: 449600 -105.581 56.0766 -91.5613 107.546 81.4827 -259.215 64.4544 -76.6945 67.7085 GPRESSAVG: 449600 -107.255 55.6388 -91.8593 95.2224 80.9325 -258.919 68.7257 -73.2484 68.6903 TIMING: 449600 CPU: 1360.36, 0.00291852/step Wall: 1360.36, 0.00291852/step, 0.0408593 hours remaining, 209.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 449600 724.1131 1989.7910 1985.4984 119.0964 -206256.3264 17769.4414 106.6074 0.0000 34228.6269 -149333.1517 298.9271 -183561.7786 -149233.6262 298.5833 -84.7915 -57.1139 557881.6696 14.5368 14.1226 PRESSURE: 449640 -134.559 -37.1267 129.627 24.6768 87.8674 -376.269 124.685 -184.254 -133.834 GPRESSURE: 449640 -55.6446 23.0678 216.14 42.2763 119.007 -381.312 110.537 -173.976 -125.607 PRESSAVG: 449640 3.98551 -5.47085 1.15611 68.1544 -17.1114 -201.113 79.4592 -2.45824 -24.7744 GPRESSAVG: 449640 2.63686 -5.19966 -0.803269 73.3256 -18.5609 -204.11 72.0878 3.46215 -21.4652 TIMING: 449640 CPU: 1360.47, 0.00290687/step Wall: 1360.47, 0.00290687/step, 0.0406638 hours remaining, 209.464844 MB of memory in use. ENERGY: 449640 759.4515 2057.4797 1998.1890 118.8899 -206108.6113 17732.3920 111.1422 0.0000 34003.2332 -149327.8338 296.9587 -183331.0669 -149239.2797 297.2106 -60.1754 -20.7483 557956.2864 -12.6334 -12.4631 PRESSURE: 449680 -81.6464 -49.6069 148.869 -20.8096 112.952 -119.3 -8.36527 -46.7238 -103.402 GPRESSURE: 449680 -100.175 -140.026 104.931 -35.4757 164.092 -135.108 -22.6438 -42.6053 -48.4103 PRESSAVG: 449680 -28.7523 -73.9803 125.889 -40.0647 60.3772 -246.701 40.6599 -116.204 14.8364 GPRESSAVG: 449680 -23.1023 -77.8522 128.993 -36.6531 60.365 -240.435 49.4394 -117.14 8.46147 TIMING: 449680 CPU: 1360.59, 0.00290222/step Wall: 1360.59, 0.00290222/step, 0.0405666 hours remaining, 209.464844 MB of memory in use. ENERGY: 449680 735.2884 2094.3322 2006.1562 118.9412 -206199.3912 17815.2667 123.0217 0.0000 33984.1236 -149322.2612 296.7918 -183306.3848 -149229.2267 297.4683 -24.0319 5.1688 557797.6049 15.4871 15.2414 PRESSURE: 449720 -298.772 31.6229 230.318 58.2856 -35.358 162.581 106.984 84.1133 -86.1049 GPRESSURE: 449720 -272.581 -4.92691 257.406 90.0398 20.1441 151.288 70.9109 81.941 -61.9903 PRESSAVG: 449720 -113.571 -56.9323 137.422 -30.2541 112.181 -77.3696 -0.437237 -76.6311 -132.819 GPRESSAVG: 449720 -115.587 -54.6573 132.578 -41.8302 114.21 -87.4342 -2.62587 -68.4255 -133.116 TIMING: 449720 CPU: 1360.7, 0.00290713/step Wall: 1360.7, 0.00290713/step, 0.0406029 hours remaining, 209.464844 MB of memory in use. ENERGY: 449720 744.0770 2036.2319 2001.9995 112.6316 -206247.4647 17749.1466 110.7146 0.0000 34084.0943 -149408.5692 297.6649 -183492.6635 -149322.4996 297.7713 -140.0782 -104.8090 557286.1066 -44.7365 -44.8310 PRESSURE: 449760 -65.9202 -14.7453 -143.674 -9.88202 -110.352 -230.199 -243.208 -413.519 -219.599 GPRESSURE: 449760 -57.1378 86.507 -91.3154 19.187 -70.9555 -158.661 -228.118 -406.91 -172.413 PRESSAVG: 449760 -81.9695 -64.0454 123.436 -54.1928 77.4202 -14.8016 4.10433 -153.854 -30.0161 GPRESSAVG: 449760 -83.1208 -56.6133 134.102 -49.4745 78.8527 -3.56967 0.357893 -164.778 -29.5827 TIMING: 449760 CPU: 1360.82, 0.0028994/step Wall: 1360.82, 0.0028994/step, 0.0404628 hours remaining, 209.464844 MB of memory in use. ENERGY: 449760 719.2883 2077.8666 2014.7473 125.4437 -206387.0624 17800.9016 108.9295 0.0000 34222.3564 -149317.5290 298.8724 -183539.8854 -149224.2203 297.9745 -131.9570 -100.1689 557014.6198 -11.5218 -11.2836 PRESSURE: 449800 -279.337 -84.3945 153.908 -53.9824 -23.5366 20.4701 108.188 -65.9156 -52.4079 GPRESSURE: 449800 -181.866 -53.2544 145.848 -88.7891 -29.1031 -14.4395 110.775 -10.6251 -42.4053 PRESSAVG: 449800 -119.726 10.4742 54.1153 32.0098 -9.8848 1.6112 -13.8985 -142.961 123.85 GPRESSAVG: 449800 -120.002 14.8671 46.192 19.0619 -11.6115 0.262271 -5.32421 -140.497 125.774 TIMING: 449800 CPU: 1360.94, 0.00289872/step Wall: 1360.94, 0.00289872/step, 0.0404211 hours remaining, 209.464844 MB of memory in use. ENERGY: 449800 746.9256 2021.0321 2004.2403 105.6563 -206343.1845 17806.0633 115.6078 0.0000 34282.1063 -149261.5528 299.3942 -183543.6590 -149158.3176 299.2244 -118.4270 -84.4582 556655.7105 -1.9202 -1.9465 PRESSURE: 449840 1.14338 -147.07 -137.364 -105.206 -114.836 37.2673 -212.856 21.9245 26.6903 GPRESSURE: 449840 -5.72176 -148.935 -50.7246 -116.869 -28.8389 5.51002 -188.304 -5.95004 47.1627 PRESSAVG: 449840 8.05429 -171.835 -1.99209 -138.956 -20.2629 -61.518 -68.804 -104.47 -30.7141 GPRESSAVG: 449840 9.24156 -186.235 2.63241 -135.211 -23.0995 -69.0202 -79.4769 -93.0899 -28.8266 TIMING: 449840 CPU: 1361.05, 0.00294084/step Wall: 1361.05, 0.00294084/step, 0.0409757 hours remaining, 209.464844 MB of memory in use. ENERGY: 449840 749.5939 2063.0944 2008.9886 117.9894 -206451.2802 17946.8187 111.0985 0.0000 34196.2968 -149257.3998 298.6448 -183453.6966 -149163.2356 299.0464 -29.0009 4.2007 556340.6452 -14.3076 -14.2282 PRESSURE: 449880 -34.1059 -75.5264 -4.93389 -23.1637 -228.806 75.6426 -60.8503 82.1512 226.247 GPRESSURE: 449880 -6.8208 -105.191 76.657 -17.3574 -194.343 47.4659 30.5972 110.152 247.261 PRESSAVG: 449880 35.0546 -103.661 59.0121 -48.0755 -62.1046 58.2458 2.53608 65.544 104.195 GPRESSAVG: 449880 32.4092 -92.3348 60.3675 -35.3371 -58.5254 51.2401 2.66183 64.3547 101.823 TIMING: 449880 CPU: 1361.17, 0.00290148/step Wall: 1361.17, 0.00290148/step, 0.040395 hours remaining, 209.464844 MB of memory in use. ENERGY: 449880 725.3487 2067.6952 2003.3378 114.8586 -206321.7539 17957.4885 110.2697 0.0000 34106.5595 -149236.1958 297.8611 -183342.7553 -149143.7034 298.6845 -12.2217 15.3656 557137.0454 25.7149 25.2357 PRESSURE: 449920 237.423 -197.988 138.293 -146.987 -209.917 183.421 14.3973 160.731 -240.047 GPRESSURE: 449920 269.277 -139.471 158.667 -193.194 -219.908 100.804 52.9025 174.595 -176.941 PRESSAVG: 449920 38.3632 -5.85793 78.6622 38.0319 11.6077 44.5449 0.48643 40.4439 10.2928 GPRESSAVG: 449920 42.6173 -12.9736 76.5118 28.6398 1.04699 50.1068 2.39295 33.2623 16.5788 TIMING: 449920 CPU: 1361.29, 0.00289811/step Wall: 1361.29, 0.00289811/step, 0.040316 hours remaining, 209.464844 MB of memory in use. ENERGY: 449920 704.9629 2072.3889 1996.5946 102.7466 -206344.6530 17793.4293 113.3636 0.0000 34342.2460 -149218.9211 299.9194 -183561.1671 -149124.9203 298.4078 -70.8471 -42.5241 556165.0987 20.0879 20.0810 PRESSURE: 449960 -279.822 -80.3667 -47.6557 -33.6203 -133.735 -11.9459 -175.079 9.43155 67.9181 GPRESSURE: 449960 -214.625 -85.9463 -9.44097 -37.0877 -125.983 43.9871 -176.218 -5.87179 93.0225 PRESSAVG: 449960 50.9966 -86.8059 47.3087 -38.2703 -189.305 -20.8192 -94.2128 -17.9177 89.2389 GPRESSAVG: 449960 45.3819 -73.9528 50.5662 -34.0499 -180.033 -13.8098 -89.8648 -22.5079 85.6648 TIMING: 449960 CPU: 1361.4, 0.00288537/step Wall: 1361.4, 0.00288537/step, 0.0401067 hours remaining, 209.464844 MB of memory in use. ENERGY: 449960 735.0152 2035.5406 1983.0571 113.5461 -206459.9842 17808.6833 120.4748 0.0000 34423.0301 -149240.6371 300.6249 -183663.6672 -149143.5069 299.2154 -115.2129 -82.5286 556312.6942 -16.3566 -16.3289 PRESSURE: 450000 77.1942 -109.975 129.958 -113.745 -35.5671 185.224 72.2476 219.974 -58.963 GPRESSURE: 450000 188.126 -108.844 120.317 -180.965 -30.7544 247.682 67.6376 143.116 -72.726 PRESSAVG: 450000 55.4292 -72.2809 15.9573 -44.5251 28.1174 5.4015 -77.1221 35.4063 64.1787 GPRESSAVG: 450000 60.2575 -80.4384 1.88027 -46.379 21.4132 7.89886 -77.1245 37.2179 66.2952 TIMING: 450000 CPU: 1361.52, 0.00296466/step Wall: 1361.52, 0.00296466/step, 0.0411758 hours remaining, 209.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450000 716.9126 2043.4935 1994.1642 119.9732 -206217.3923 17822.0669 112.6078 0.0000 34191.1086 -149217.0655 298.5995 -183408.1741 -149123.6359 299.6017 -5.7786 28.2153 556550.4111 49.2418 49.3220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 450040 0.141587 21.1418 67.5144 -47.3647 -208.613 -78.6659 37.4717 -123.742 -198.64 GPRESSURE: 450040 39.7934 67.7544 135.75 -117.169 -171.657 -35.0657 28.6299 -106.782 -178.286 PRESSAVG: 450040 46.1863 84.6522 94.7083 40.3366 -77.1032 30.0944 30.3794 27.8734 -17.8958 GPRESSAVG: 450040 47.8817 90.9077 101.579 41.1456 -71.4476 26.4163 23.6099 26.4823 -26.0586 TIMING: 450040 CPU: 1361.74, 0.00544471/step Wall: 1361.74, 0.00544471/step, 0.0755605 hours remaining, 209.464844 MB of memory in use. ENERGY: 450040 746.0916 2060.5337 1946.8935 121.7869 -206060.8650 17742.8448 104.2177 0.0000 34104.4715 -149234.0253 297.8428 -183338.4968 -149139.3496 298.8912 -135.7039 -103.3831 556236.0492 -16.2709 -16.5415 PRESSURE: 450080 120.628 31.6928 -225.465 28.3212 -89.8024 77.5716 -150.529 -40.4059 80.6988 GPRESSURE: 450080 163.343 59.5754 -205.038 18.9915 -88.274 177.485 -208.66 -109.752 134.745 PRESSAVG: 450080 61.0474 84.1803 -123.243 34.8711 -180.575 65.2456 -93.1857 -36.9879 52.4149 GPRESSAVG: 450080 57.518 75.332 -128.167 37.4895 -175.534 65.6473 -85.4042 -32.4403 51.4127 TIMING: 450080 CPU: 1361.85, 0.00289015/step Wall: 1361.85, 0.00289015/step, 0.0400767 hours remaining, 209.464844 MB of memory in use. ENERGY: 450080 753.7821 1969.5899 1979.6271 115.3045 -206328.9001 17904.3515 113.7651 0.0000 34244.4733 -149248.0067 299.0655 -183492.4800 -149149.3467 298.8248 37.1749 69.9379 556334.4676 -22.3707 -22.2012 PRESSURE: 450120 -52.7566 79.9273 -103.36 128.451 -57.4203 368.653 -73.2756 200.372 -142.585 GPRESSURE: 450120 -17.4321 -15.9458 -66.2677 152.169 -6.87486 357.654 -120.675 107.153 -126.88 PRESSAVG: 450120 109.51 96.7129 -121.954 135.057 -26.8597 143.319 -59.1228 -0.814531 69.2139 GPRESSAVG: 450120 106.134 102.57 -120.204 133.404 -27.1785 141.659 -57.963 -3.38621 71.7659 TIMING: 450120 CPU: 1361.97, 0.00290024/step Wall: 1361.97, 0.00290024/step, 0.0401844 hours remaining, 209.464844 MB of memory in use. ENERGY: 450120 751.6601 2018.1379 2001.1434 123.2253 -206402.5937 17951.8752 122.9786 0.0000 34259.9244 -149173.6487 299.2004 -183433.5731 -149078.3601 298.7118 -84.2541 -50.3957 556689.5802 50.6214 50.2405 PRESSURE: 450160 -28.4196 -3.43721 -18.9941 58.5332 165.459 -46.1055 -7.94465 -122.09 128.932 GPRESSURE: 450160 14.595 -67.2083 -16.0589 123.609 189.036 26.2183 -22.074 -121.379 167.129 PRESSAVG: 450160 -11.4882 78.9035 74.7831 138.436 -31.7062 136.995 101.967 10.6204 65.8191 GPRESSAVG: 450160 -11.5206 64.542 75.085 145.018 -32.339 148.861 94.8375 6.10279 66.0036 TIMING: 450160 CPU: 1362.09, 0.00292469/step Wall: 1362.09, 0.00292469/step, 0.0404907 hours remaining, 209.464844 MB of memory in use. ENERGY: 450160 721.4955 2026.2945 1986.8594 124.1848 -206287.4049 17963.8895 115.6068 0.0000 34207.7347 -149141.3397 298.7447 -183349.0744 -149046.7221 299.0243 88.6571 123.5865 556583.2395 7.5416 7.3813 PRESSURE: 450200 4.27748 -25.3498 2.76666 4.8586 136.652 -0.682414 -57.6115 58.8513 -110.277 GPRESSURE: 450200 38.896 -33.8185 -4.7129 -27.3707 179.92 52.6157 -30.0643 -3.97827 -85.1279 PRESSAVG: 450200 -18.6003 -6.40874 53.1254 35.682 30.1427 -97.1048 16.7741 -104.138 -59.1448 GPRESSAVG: 450200 -7.88512 -3.46897 55.1404 41.5225 25.2885 -108.258 19.3221 -103.739 -64.6662 TIMING: 450200 CPU: 1362.2, 0.0029279/step Wall: 1362.2, 0.0029279/step, 0.0405026 hours remaining, 209.464844 MB of memory in use. ENERGY: 450200 707.9845 2083.1809 1998.5965 122.1138 -205682.1025 17679.4069 118.2423 0.0000 33844.9725 -149127.6050 295.5766 -182972.5775 -149037.5317 297.7296 10.2176 44.5626 557499.0226 -15.8674 -15.7543 PRESSURE: 450240 120.36 -176.903 96.3747 -189.809 28.754 -185.402 5.87714 -44.6031 -19.8419 GPRESSURE: 450240 85.4138 -135.052 131.344 -175.322 62.7833 -155.281 -37.4151 -107.497 70.9371 PRESSAVG: 450240 -0.605268 -48.0981 68.1545 -29.9057 61.6647 -44.2789 -3.95331 66.8172 -67.0815 GPRESSAVG: 450240 -7.52599 -40.9445 78.1787 -45.7921 61.864 -35.8566 -7.9633 58.7401 -59.163 TIMING: 450240 CPU: 1362.32, 0.00290505/step Wall: 1362.32, 0.00290505/step, 0.0401542 hours remaining, 209.464844 MB of memory in use. ENERGY: 450240 729.1548 2093.2796 1986.5460 121.3856 -205831.0276 17722.9930 110.6446 0.0000 33962.3929 -149104.6313 296.6020 -183067.0241 -149009.3530 297.4975 43.0908 73.0447 556331.1879 -2.0074 -1.6083 PRESSURE: 450280 -181.566 75.1703 191.24 -0.221639 107.473 -208.024 80.9453 -25.6209 327.94 GPRESSURE: 450280 -152.451 96.127 159.661 -62.3458 121.084 -227.358 61.8211 -26.8218 377.933 PRESSAVG: 450280 -136.333 -96.7626 85.5125 -154.536 75.6299 -129.434 -22.3588 39.3446 53.8091 GPRESSAVG: 450280 -135.738 -93.4296 78.4785 -153.089 75.6645 -132.413 -13.9882 50.1864 53.1769 TIMING: 450280 CPU: 1362.44, 0.00292346/step Wall: 1362.44, 0.00292346/step, 0.0403762 hours remaining, 209.464844 MB of memory in use. ENERGY: 450280 754.3969 2033.0135 1984.8806 110.5161 -206111.3740 17826.1287 110.1698 0.0000 34194.5677 -149097.7005 298.6297 -183292.2682 -149004.7000 298.1950 84.6157 115.5220 556103.0921 -2.2981 -2.2987 PRESSURE: 450320 -161.53 84.0911 -27.491 -2.54567 -219.388 2.20767 -37.3132 109.383 367.03 GPRESSURE: 450320 -112.6 68.3138 -167.539 25.3537 -181.69 -77.1305 21.6777 119.027 389.268 PRESSAVG: 450320 -165.911 6.06879 13.7508 -73.7211 -96.4659 -171.496 -54.207 -25.2593 267.754 GPRESSAVG: 450320 -171.749 5.96845 12.6333 -73.3186 -90.6572 -175.232 -52.2822 -26.1425 268.724 TIMING: 450320 CPU: 1362.55, 0.00290367/step Wall: 1362.55, 0.00290367/step, 0.0400706 hours remaining, 209.464844 MB of memory in use. ENERGY: 450320 781.3499 2008.6416 1994.1821 110.9952 -206397.8161 17949.7093 118.7618 0.0000 34301.0637 -149133.1126 299.5597 -183434.1763 -149034.7896 298.9986 -4.6292 31.6595 555919.9237 1.7924 2.1058 PRESSURE: 450360 336.924 272.456 58.9888 256.574 -309.308 -173.904 143.313 -122.231 145.362 GPRESSURE: 450360 307.886 247.69 -41.6263 219.842 -239.788 -48.1703 146.259 -159.097 206.309 PRESSAVG: 450360 50.6332 131.513 -46.6102 75.8925 -195.763 -8.65584 -2.52691 61.9284 76.6089 GPRESSAVG: 450360 53.4783 134.423 -34.9199 76.8615 -200.868 -8.77834 -13.7537 61.6451 78.6033 TIMING: 450360 CPU: 1362.67, 0.00289482/step Wall: 1362.67, 0.00289482/step, 0.0399164 hours remaining, 209.464844 MB of memory in use. ENERGY: 450360 732.4633 2086.2952 1991.4855 114.1172 -206507.7300 18049.5721 128.9391 0.0000 34232.2716 -149172.5860 298.9589 -183404.8576 -149080.2255 299.6902 57.6594 91.4689 556492.2953 -22.8403 -22.9289 PRESSURE: 450400 201.239 5.04958 93.083 43.1957 54.6858 226.715 109.548 174.116 336.042 GPRESSURE: 450400 222.138 8.87292 90.6927 -26.1849 109.88 223.504 97.8684 159.529 361.587 PRESSAVG: 450400 46.0414 14.6746 -73.7612 24.2915 -223.425 29.9862 -4.23582 31.47 141.274 GPRESSAVG: 450400 45.6301 7.52913 -74.4008 21.3131 -217.458 25.7015 -6.8732 27.051 136.349 TIMING: 450400 CPU: 1362.79, 0.00294085/step Wall: 1362.79, 0.00294086/step, 0.0405185 hours remaining, 209.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450400 707.8089 2046.0374 2006.3399 115.7648 -206398.1875 18132.6535 129.2145 0.0000 34034.6947 -149225.6738 297.2335 -183260.3685 -149126.9979 298.6419 197.3222 231.2016 556567.0264 -12.0366 -11.8265 PRESSURE: 450440 51.1549 -280.334 -105.116 -170.613 -316.833 20.6641 -201.154 -104.248 66.1781 GPRESSURE: 450440 -13.9395 -262.639 -20.8945 -154.612 -211.883 78.9909 -265.661 -131.888 131.558 PRESSAVG: 450440 101.157 -59.8476 18.4834 23.545 -130.595 106.339 -40.4963 3.96857 43.2366 GPRESSAVG: 450440 99.7896 -48.9291 4.06805 22.1978 -138.032 106.765 -35.1053 18.2182 51.3604 TIMING: 450440 CPU: 1362.9, 0.00295764/step Wall: 1362.9, 0.00295764/step, 0.0407169 hours remaining, 209.464844 MB of memory in use. ENERGY: 450440 700.1369 2079.0897 1988.2517 107.6608 -206692.9065 18013.8816 115.6170 0.0000 34512.9760 -149175.2929 301.4104 -183688.2689 -149075.6489 298.7821 -66.5000 -31.4216 556341.6444 4.5996 4.3725 PRESSURE: 450480 239.216 -175.15 129.396 -67.3285 -21.214 262.95 136.74 97.4636 69.4225 GPRESSURE: 450480 275.833 -83.8215 167.348 -96.2766 68.2077 209.51 82.4635 73.609 42.7424 PRESSAVG: 450480 53.5708 -172.005 43.9319 -52.3516 -101.29 97.5879 -9.70157 -46.1737 110.598 GPRESSAVG: 450480 58.6617 -189.218 47.9402 -43.4967 -98.7706 88.4244 -8.31419 -47.2168 103.37 TIMING: 450480 CPU: 1363.02, 0.00292459/step Wall: 1363.02, 0.00292459/step, 0.0402294 hours remaining, 209.464844 MB of memory in use. ENERGY: 450480 704.2384 2028.7131 1987.2710 115.7383 -206536.1671 18152.2265 115.5374 0.0000 34345.8053 -149086.6370 299.9505 -183432.4424 -148985.3189 299.8781 95.8080 128.9276 557261.2799 20.9595 21.0871 PRESSURE: 450520 -258.46 140.298 -85.3362 175.422 -37.2048 130.364 -17.2399 15.3297 -117.809 GPRESSURE: 450520 -236.02 131.518 4.86513 219.838 -45.4431 124.703 -78.4429 -72.4527 -31.4663 PRESSAVG: 450520 -151.688 -56.1729 -54.6934 15.8666 48.1351 94.5238 5.33789 -54.1734 103.841 GPRESSAVG: 450520 -149.352 -44.4197 -62.1317 7.73879 45.4972 108.296 7.23262 -70.9812 105.461 TIMING: 450520 CPU: 1363.14, 0.00292475/step Wall: 1363.14, 0.00292475/step, 0.040199 hours remaining, 209.464844 MB of memory in use. ENERGY: 450520 760.1524 2018.4484 1993.1618 120.7498 -206173.4420 17699.3339 113.6289 0.0000 34327.5630 -149140.4038 299.7911 -183467.9668 -149038.3074 299.1629 -137.8246 -104.3097 557634.9671 0.0962 0.5353 PRESSURE: 450560 -125.606 -69.0432 9.74149 -110.75 209.187 179.935 42.477 147.521 134.96 GPRESSURE: 450560 -56.7876 -154.43 -31.0307 -76.6522 237.541 127.513 47.8359 116.836 138.701 PRESSAVG: 450560 -63.8972 -53.8303 -13.1906 -73.1995 28.312 153.135 21.4079 83.1078 -18.7884 GPRESSAVG: 450560 -66.7134 -58.3028 -10.1371 -59.055 33.1502 150.546 15.0246 84.916 -20.3316 TIMING: 450560 CPU: 1363.26, 0.00291721/step Wall: 1363.26, 0.00291721/step, 0.040063 hours remaining, 209.464844 MB of memory in use. ENERGY: 450560 698.5598 2063.3257 2001.4558 111.7745 -206089.9056 17940.8886 118.0122 0.0000 34053.3174 -149102.5715 297.3961 -183155.8889 -149006.8772 297.6375 72.8472 106.4848 557582.6715 -18.1245 -17.9650 PRESSURE: 450600 71.6609 -61.7845 -131.329 -95.3448 -128.248 74.7798 -91.2353 101.653 340.9 GPRESSURE: 450600 83.7847 -41.7742 -240.761 -55.0949 -91.5072 105.949 -77.3237 51.7717 399.235 PRESSAVG: 450600 -4.05083 -47.5324 9.79417 -79.1044 1.48431 17.0404 56.6833 -4.77544 269.222 GPRESSAVG: 450600 -9.03983 -45.3817 14.9906 -87.0768 8.59497 18.5587 48.6275 1.03796 267.647 TIMING: 450600 CPU: 1363.37, 0.00291054/step Wall: 1363.37, 0.00291054/step, 0.0399391 hours remaining, 209.464844 MB of memory in use. ENERGY: 450600 722.5726 2055.9283 1993.6784 122.2616 -206468.3391 18047.8223 110.1740 0.0000 34289.6060 -149126.2958 299.4597 -183415.9019 -149030.2125 297.9631 94.7711 130.5040 557077.8883 88.8853 89.0675 PRESSURE: 450640 -31.2076 -135.198 -30.5206 -193.549 99.4515 54.0094 66.4655 132.726 -9.16655 GPRESSURE: 450640 -26.0742 -25.5389 -66.8216 -162.233 187.185 16.0946 83.0965 190.009 -15.0578 PRESSAVG: 450640 -84.8001 13.4669 -86.6514 -42.7136 12.0331 -39.9867 -19.3115 23.5701 51.649 GPRESSAVG: 450640 -80.0296 9.59717 -78.5757 -47.0805 0.975759 -42.0925 -15.9192 20.6045 57.6939 TIMING: 450640 CPU: 1363.49, 0.00290593/step Wall: 1363.49, 0.00290592/step, 0.0398435 hours remaining, 209.464844 MB of memory in use. ENERGY: 450640 701.5124 2047.9827 1989.8571 113.3180 -206130.6799 17830.0237 109.9365 0.0000 34264.9313 -149073.1182 299.2442 -183338.0495 -148974.6629 299.1188 19.6924 48.6845 557535.1855 -7.0393 -7.1200 PRESSURE: 450680 -116.865 54.2406 -27.8929 8.90698 -201.041 11.9011 62.6758 96.0483 101.963 GPRESSURE: 450680 -140.016 90.2744 -62.0607 -27.1695 -96.4502 13.2791 76.37 70.6008 115.28 PRESSAVG: 450680 -49.8588 -52.6712 -95.6486 -102.808 -139.907 -71.3382 -3.89176 19.2437 57.1671 GPRESSAVG: 450680 -47.6645 -46.3043 -100.421 -101.208 -138.995 -59.5807 1.7003 19.2258 54.2622 TIMING: 450680 CPU: 1363.6, 0.00291463/step Wall: 1363.6, 0.00291463/step, 0.0399305 hours remaining, 209.464844 MB of memory in use. ENERGY: 450680 745.5213 2092.8012 1984.2981 118.5867 -206052.0093 17912.3570 114.2149 0.0000 34029.2236 -149055.0064 297.1857 -183084.2300 -148963.0420 298.0850 -71.9808 -40.3953 557808.5954 -44.1995 -44.1325 PRESSURE: 450720 25.1522 -69.5454 -155.22 -105.697 -184.11 11.3009 -97.6917 44.6567 216.225 GPRESSURE: 450720 81.9074 -57.8204 -138.431 -73.7547 -143.46 -17.8831 -129.202 99.5549 211.187 PRESSAVG: 450720 -10.3498 89.2688 -107.908 44.4537 -164.322 -4.49388 -33.5945 71.8611 164.657 GPRESSAVG: 450720 -8.26242 92.8627 -106.95 45.049 -162.66 -12.6673 -37.3176 70.3369 161.893 TIMING: 450720 CPU: 1363.72, 0.00291056/step Wall: 1363.72, 0.00291056/step, 0.0398423 hours remaining, 209.464844 MB of memory in use. ENERGY: 450720 737.0311 2064.7156 1996.5063 116.2650 -206065.6610 17856.3886 121.1349 0.0000 34166.8309 -149006.7886 298.3874 -183173.6195 -148920.4521 298.5075 19.0889 49.8781 557852.3794 -3.3385 -3.0100 PRESSURE: 450760 -96.9542 -96.5216 19.8843 -71.0083 -382.057 79.7232 67.0746 46.8871 -176.502 GPRESSURE: 450760 -22.5493 -62.2817 -20.3161 -72.8005 -388.862 -16.4235 67.9533 -11.5492 -126.03 PRESSAVG: 450760 124.878 -63.9685 -80.7337 -61.9619 -187.542 -54.5561 -32.6711 -54.7334 58.6086 GPRESSAVG: 450760 119.452 -57.0391 -87.1006 -67.6976 -184.407 -53.1915 -22.4397 -47.8003 61.1377 TIMING: 450760 CPU: 1363.84, 0.00293647/step Wall: 1363.84, 0.00293647/step, 0.0401644 hours remaining, 209.464844 MB of memory in use. ENERGY: 450760 722.3361 2107.6391 1990.7348 130.8075 -206095.5554 17698.2132 115.8115 0.0000 34327.6334 -149002.3797 299.7918 -183330.0132 -148914.2579 298.6444 -218.5045 -179.1470 557782.2833 -1.3518 -1.2724 PRESSURE: 450800 -99.5616 108.661 31.5258 162.492 -79.9615 88.8842 55.2794 -33.6952 -156.2 GPRESSURE: 450800 -96.3471 -42.2734 90.1438 190.198 -58.4588 62.7822 25.8968 -6.35823 -89.6597 PRESSAVG: 450800 84.7117 -106.074 -57.4307 -69.5929 -149.472 -43.4653 -15.6302 -141.747 141.076 GPRESSAVG: 450800 90.8962 -121.165 -56.9738 -65.7524 -151.436 -49.0959 -24.86 -143.071 137.768 TIMING: 450800 CPU: 1363.95, 0.00290525/step Wall: 1363.95, 0.00290525/step, 0.0397051 hours remaining, 209.464844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450800 757.6212 2118.7629 1981.7449 107.2444 -205926.9240 17812.5464 111.5718 0.0000 34121.0480 -148916.3842 297.9876 -183037.4322 -148826.8291 299.1733 -111.9078 -81.4886 558088.5194 25.4388 25.7426 PRESSURE: 450840 -8.85273 -82.4369 124.63 -79.2177 -226.837 26.0214 53.7932 -138.143 -426.289 GPRESSURE: 450840 -33.7396 -79.5669 180.431 -87.9131 -127.947 118.203 -33.9144 -189.746 -373.321 PRESSAVG: 450840 6.01863 -143.438 5.97934 -114.016 94.3865 71.3198 -20.3333 -77.4849 -44.8309 GPRESSAVG: 450840 3.24482 -138.93 2.69416 -116.429 99.9178 74.0217 -7.01501 -78.2782 -47.3564 TIMING: 450840 CPU: 1364.07, 0.00293341/step Wall: 1364.07, 0.0029334/step, 0.0400573 hours remaining, 209.464844 MB of memory in use. ENERGY: 450840 758.8717 1992.8624 1987.8030 120.9968 -205684.7546 17611.2903 116.3843 0.0000 34198.7124 -148897.8337 298.6659 -183096.5461 -148796.7814 299.2684 -220.6597 -178.3359 558435.6909 18.5247 18.6021 PRESSURE: 450880 141.824 -101.687 96.5504 -117.692 226.819 214.469 -67.5345 93.3327 184.147 GPRESSURE: 450880 160.393 -178.247 110.907 -42.8655 292.911 196.048 -46.9334 138.464 202.893 PRESSAVG: 450880 25.2685 -130.862 142.568 -127.156 -79.9986 120.616 22.5179 -15.9082 20.4791 GPRESSAVG: 450880 22.7835 -136.962 138.4 -114.14 -87.1874 118.511 18.899 -8.86081 31.7308 TIMING: 450880 CPU: 1364.19, 0.00291236/step Wall: 1364.19, 0.00291236/step, 0.0397375 hours remaining, 209.464844 MB of memory in use. ENERGY: 450880 752.4980 2071.2931 1990.6895 122.4965 -206353.0353 18052.3007 114.1575 0.0000 34334.9133 -148914.6868 299.8553 -183249.6001 -148827.7570 299.3664 184.2634 218.7321 557139.4589 -11.4170 -10.8911 PRESSURE: 450920 313.604 56.7222 217.017 73.2887 192.502 9.27119 22.3937 -25.6447 164.332 GPRESSURE: 450920 343.47 124.715 129.916 47.2998 225.992 -18.5114 -31.6787 73.4409 206.789 PRESSAVG: 450920 31.495 -15.6854 241.954 -15.962 2.95338 118.048 58.2519 29.8477 -30.494 GPRESSAVG: 450920 33.6528 -10.5345 247.965 -19.8489 0.08402 121.312 62.1219 25.7384 -31.5354 TIMING: 450920 CPU: 1364.31, 0.00291861/step Wall: 1364.31, 0.00291861/step, 0.0397904 hours remaining, 209.464844 MB of memory in use. ENERGY: 450920 761.6878 2045.0084 1987.1112 108.2496 -206528.2471 18169.5769 124.2611 0.0000 34456.0607 -148876.2914 300.9133 -183332.3522 -148782.3194 298.7482 223.4791 258.7507 556958.5442 1.3181 0.7338 PRESSURE: 450960 172.5 -31.1637 112.525 6.23094 -98.2815 110.34 -75.2193 119.545 -92.0108 GPRESSURE: 450960 177.501 12.0932 50.1488 10.3812 -60.6101 57.5162 -67.8582 101.057 -42.9484 PRESSAVG: 450960 247.304 -54.0411 105.733 -28.6866 5.80671 5.57871 -103.814 -1.19726 -167.687 GPRESSAVG: 450960 239.093 -49.1938 109.477 -36.8746 9.69322 1.20119 -110.644 -5.03804 -163.424 TIMING: 450960 CPU: 1364.42, 0.00295539/step Wall: 1364.42, 0.00295539/step, 0.040259 hours remaining, 209.464844 MB of memory in use. ENERGY: 450960 722.7273 2040.9204 1963.7102 111.4039 -206196.1666 17913.3114 123.6627 0.0000 34439.9918 -148880.4390 300.7730 -183320.4308 -148787.2927 299.2049 -5.9308 24.6474 558481.2993 28.4743 28.4541 PRESSURE: 451000 95.1067 108.548 61.0378 162.519 -98.2507 120.205 -82.4972 130.85 -40.7351 GPRESSURE: 451000 137.264 186.295 135.43 90.0413 -72.9335 34.1083 -168.297 197.937 -8.83458 PRESSAVG: 451000 75.8148 10.0383 145.386 59.6403 -157.476 -45.6786 -22.4405 -48.8523 -5.64318 GPRESSAVG: 451000 86.306 1.75132 150.406 61.7023 -158.508 -53.3235 -21.2397 -39.6491 -16.4473 TIMING: 451000 CPU: 1364.54, 0.00296016/step Wall: 1364.54, 0.00296016/step, 0.040291 hours remaining, 209.464844 MB of memory in use. ENERGY: 451000 745.2576 2091.1552 1976.1868 107.7435 -206229.3427 17911.5830 123.8436 0.0000 34283.0906 -148990.4823 299.4028 -183273.5729 -148885.5974 298.7638 -14.6264 18.4988 557777.7033 -29.1014 -29.5499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 451000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 451000 WRITING COORDINATES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 451000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 451040 271.643 35.2798 11.1271 66.3611 -98.1129 -105.072 -33.603 -4.25029 -302.797 GPRESSURE: 451040 338.546 59.3987 75.8348 29.3955 -104.433 -88.8258 -9.52295 -41.2438 -254.818 PRESSAVG: 451040 182.303 -23.4286 121.586 19.3837 -155.04 11.681 32.1152 89.1719 -104.452 GPRESSAVG: 451040 180.606 -26.1788 111.084 22.0902 -151.332 19.3052 34.5562 84.8976 -106.239 TIMING: 451040 CPU: 1365, 0.0113891/step Wall: 1365, 0.0113891/step, 0.154891 hours remaining, 209.589844 MB of memory in use. ENERGY: 451040 729.8641 2048.7804 1984.2942 106.7180 -206182.5935 17726.7111 115.0059 0.0000 34480.2536 -148990.9664 301.1246 -183471.2201 -148893.2899 299.8813 -43.0891 -6.9017 557763.4636 -25.7295 -25.6550 PRESSURE: 451080 275.561 -25.8008 -67.8101 -12.0154 12.5081 -168.882 -54.1754 -131.738 105.701 GPRESSURE: 451080 277.619 -124.13 -43.0743 96.2844 107.013 -216.803 12.5389 0.941634 95.2346 PRESSAVG: 451080 175.412 58.2373 94.0476 84.1735 -19.8438 -149.345 85.8673 -92.5894 -178.048 GPRESSAVG: 451080 177.14 59.1009 96.9405 86.6516 -22.7008 -146.822 89.3327 -93.8667 -177.744 TIMING: 451080 CPU: 1365.12, 0.00295139/step Wall: 1365.12, 0.0029514/step, 0.0401062 hours remaining, 209.589844 MB of memory in use. ENERGY: 451080 726.5094 2054.4987 2026.1036 112.8796 -206149.0198 17933.8540 106.0098 0.0000 34154.5801 -149034.5847 298.2804 -183189.1648 -148943.0998 300.1864 131.2564 159.9554 556552.0756 -7.4933 -7.7682 PRESSURE: 451120 -106.071 -4.26065 6.84975 -52.027 -67.4553 135.689 31.9766 66.2348 95.7188 GPRESSURE: 451120 -4.4126 -73.0374 120.084 -40.8522 -45.6655 157.135 -42.6988 34.6148 59.4959 PRESSAVG: 451120 -29.7705 72.887 29.6501 46.9178 -71.5081 -92.31 40.8858 -99.5405 47.1151 GPRESSAVG: 451120 -32.557 74.6871 33.2892 43.082 -67.8816 -89.0048 26.7606 -99.8033 47.3236 TIMING: 451120 CPU: 1365.23, 0.00293705/step Wall: 1365.23, 0.00293705/step, 0.0398786 hours remaining, 209.589844 MB of memory in use. ENERGY: 451120 746.8059 2049.2586 1981.7462 111.9715 -205987.8911 17809.4771 118.5063 0.0000 34143.1512 -149026.9743 298.1806 -183170.1255 -148931.2825 298.6640 -25.9360 3.1393 557731.7787 -18.0545 -17.7050 PRESSURE: 451160 -11.9355 179.348 135.769 85.4754 -44.2235 -141.628 113.693 -188.272 -38.2674 GPRESSURE: 451160 -21.8228 122.321 170.909 147.943 42.959 -157.329 86.5077 -242.035 -17.1505 PRESSAVG: 451160 16.7055 13.5364 97.4461 -69.9768 -56.1281 -8.29732 98.8915 -59.8716 23.7963 GPRESSAVG: 451160 10.0531 19.8668 106.829 -68.1679 -54.8183 -11.4296 106.767 -61.1499 30.2273 TIMING: 451160 CPU: 1365.35, 0.00289322/step Wall: 1365.35, 0.00289321/step, 0.0392513 hours remaining, 209.589844 MB of memory in use. ENERGY: 451160 715.8176 2069.7951 2003.9439 122.3399 -206138.1141 17783.2292 121.5310 0.0000 34353.9370 -148967.5205 300.0215 -183321.4575 -148868.4993 298.7760 -31.4755 1.3285 558459.5643 -5.2088 -4.8460 PRESSURE: 451200 -31.9032 -30.4387 149.616 -45.9178 -253.59 5.37523 102.288 -102.267 13.9533 GPRESSURE: 451200 47.5842 -70.6429 186.33 -75.5997 -239.797 -12.6355 65.8301 -146.067 24.5732 PRESSAVG: 451200 69.7258 0.317159 127.431 -54.8321 -81.1129 -136.799 91.4411 -198.445 130.642 GPRESSAVG: 451200 78.3592 -4.52012 113.215 -57.7349 -84.7207 -133.814 94.1036 -202.819 125.691 TIMING: 451200 CPU: 1365.46, 0.0028763/step Wall: 1365.46, 0.0028763/step, 0.0389898 hours remaining, 209.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 451200 717.7540 2039.6247 2011.4689 107.4636 -205897.2997 17771.1093 123.2960 0.0000 34184.0591 -148942.5240 298.5379 -183126.5831 -148851.7158 298.2859 -90.5132 -55.8800 558512.6315 39.7516 39.7765 PRESSURE: 451240 167.343 -202.139 2.88671 -133.588 -388.747 218.28 -20.8644 103.145 130.228 GPRESSURE: 451240 267.198 -164.351 -10.3647 -96.7597 -398.197 165.712 -29.1837 122.656 132.374 PRESSAVG: 451240 133.033 -48.0119 22.2436 -12.3695 -216.806 138.061 -23.1173 12.1641 -26.9034 GPRESSAVG: 451240 130.338 -51.2483 31.5029 -12.0021 -222 128.178 -30.4406 19.2128 -19.6154 TIMING: 451240 CPU: 1365.58, 0.00295118/step Wall: 1365.58, 0.00295118/step, 0.0399721 hours remaining, 209.589844 MB of memory in use. ENERGY: 451240 775.3931 2030.8644 2009.3076 117.0646 -206091.6639 17873.4450 126.3180 0.0000 34230.9643 -148928.3069 298.9475 -183159.2712 -148834.8392 299.0918 -30.3920 0.4583 557974.4343 -36.8924 -37.0926 PRESSURE: 451280 -63.097 -29.5521 -41.496 52.4382 -80.0579 90.9543 -15.0017 -15.4691 -131.075 GPRESSURE: 451280 -43.2005 -11.6073 -17.7466 38.9154 11.1879 117.79 -56.5854 -28.2205 -134.77 PRESSAVG: 451280 170.226 -116.38 -41.7075 -34.7855 -233.935 165.891 -48.6056 55.9112 -0.0507348 GPRESSAVG: 451280 174.306 -116.532 -40.2527 -33.4333 -227.741 178.545 -59.4869 47.4148 -9.06964 TIMING: 451280 CPU: 1365.7, 0.00293715/step Wall: 1365.7, 0.00293715/step, 0.0397494 hours remaining, 209.589844 MB of memory in use. ENERGY: 451280 730.0520 2058.5488 1999.1968 114.9654 -205658.8005 17578.1333 126.3554 0.0000 34157.1804 -148894.3685 298.3032 -183051.5489 -148801.2904 299.2599 -91.4101 -55.5942 558597.9457 -21.2532 -20.8348 PRESSURE: 451320 66.429 -88.59 -105.872 7.52846 -188.557 259.946 27.247 129.304 -278.609 GPRESSURE: 451320 91.3024 -94.4836 -150.22 -18.1608 -136.917 254.264 46.2498 121.407 -252.546 PRESSAVG: 451320 86.3272 -90.1568 -101.217 -1.19715 -24.9784 234.39 -7.81923 118.54 -110.328 GPRESSAVG: 451320 85.1797 -87.5995 -110.782 -7.28036 -25.5365 224.493 8.40898 122.941 -108.553 TIMING: 451320 CPU: 1365.82, 0.00294501/step Wall: 1365.82, 0.00294501/step, 0.039823 hours remaining, 209.589844 MB of memory in use. ENERGY: 451320 723.2736 2055.5662 1988.5163 118.7011 -205829.3127 17613.6691 115.5640 0.0000 34336.3506 -148877.6716 299.8679 -183214.0223 -148778.4609 298.6372 -133.5789 -99.3872 558410.4039 -16.3265 -16.3033 PRESSURE: 451360 105.608 -73.9508 -311.647 -29.0696 61.9525 139.444 -223.033 101.553 57.336 GPRESSURE: 451360 127.453 -103.654 -277.362 -102.123 0.737929 114.826 -292.432 98.6184 194.104 PRESSAVG: 451360 111.008 -87.7805 -42.1414 -11.8452 -153.216 209.542 56.4774 117.902 83.0241 GPRESSAVG: 451360 108.22 -95.0242 -31.2392 -6.04803 -151.664 211.259 49.0898 114.338 84.0916 TIMING: 451360 CPU: 1365.94, 0.00294882/step Wall: 1365.94, 0.00294882/step, 0.0398419 hours remaining, 209.589844 MB of memory in use. ENERGY: 451360 748.1037 2055.3032 1987.2813 122.7364 -206109.5321 17861.7457 110.7490 0.0000 34336.8095 -148886.8033 299.8719 -183223.6128 -148792.8348 299.5392 74.9655 107.4317 557545.6561 13.6054 13.5491 PRESSURE: 451400 -153.732 9.82831 54.9911 -9.54396 -34.0118 -74.8544 30.9584 -75.3241 92.4273 GPRESSURE: 451400 -59.7399 -42.1833 33.5342 47.9102 -12.7075 -30.4483 85.4854 -130.954 81.2328 PRESSAVG: 451400 25.4988 -34.6665 -75.3147 -18.3984 42.9945 15.2907 -35.1584 -4.20518 29.1683 GPRESSAVG: 451400 23.8833 -26.4029 -78.5088 -20.6824 40.7226 19.134 -30.8492 -1.07358 31.615 TIMING: 451400 CPU: 1366.05, 0.00296891/step Wall: 1366.05, 0.00296891/step, 0.0400803 hours remaining, 209.589844 MB of memory in use. ENERGY: 451400 700.6388 2078.3101 2014.2819 119.8754 -205739.5624 17702.8032 106.6145 0.0000 34188.8770 -148828.1614 298.5800 -183017.0385 -148733.1355 299.1031 -31.7723 2.9285 557984.3873 32.5538 32.0736 PRESSURE: 451440 -123.486 -28.2631 275.269 -166.108 103.16 -170.338 172.962 -128.859 -597.032 GPRESSURE: 451440 -106.397 -3.13871 285.455 -177.835 123.536 -179.981 235.802 -145.787 -542.479 PRESSAVG: 451440 -59.1871 86.1502 145.757 -0.538371 142.496 -92.3889 69.0155 -70.7957 -92.2186 GPRESSAVG: 451440 -58.7843 87.0464 140.415 -9.87607 144.289 -99.1816 70.0117 -70.1799 -93.496 TIMING: 451440 CPU: 1366.17, 0.0029047/step Wall: 1366.17, 0.0029047/step, 0.0391812 hours remaining, 209.589844 MB of memory in use. ENERGY: 451440 735.7682 2053.4963 1992.6013 120.1776 -205466.9878 17485.5314 109.3548 0.0000 34141.8526 -148828.2056 298.1693 -182970.0581 -148727.4682 298.8737 -205.7859 -175.1134 558297.1109 -2.9700 -2.6637 PRESSURE: 451480 119.54 67.4198 -43.7069 -18.1132 140.368 -117.136 -206.776 -142.594 -8.15931 GPRESSURE: 451480 102.228 62.8861 -5.87008 -65.4526 180.097 -143.299 -122.426 -63.8259 76.3866 PRESSAVG: 451480 48.5872 33.817 132.165 -90.6609 137.401 -211.094 9.09832 -184.989 -279.487 GPRESSAVG: 451480 45.3228 35.0885 137.831 -87.2174 134.49 -201.172 9.89684 -187.409 -273.512 TIMING: 451480 CPU: 1366.29, 0.00292823/step Wall: 1366.29, 0.00292823/step, 0.039466 hours remaining, 209.589844 MB of memory in use. ENERGY: 451480 751.6873 2043.2054 1983.3714 105.0986 -206144.1458 18021.1773 106.8204 0.0000 34313.9943 -148818.7910 299.6726 -183132.7853 -148715.7501 299.8723 83.9162 119.5704 557490.2944 -31.1661 -31.2331 PRESSURE: 451520 -258.93 -181.969 147.837 -180.393 -147.319 -146.235 -21.0872 -189.546 -109.087 GPRESSURE: 451520 -182.072 -98.5943 144.254 -101.037 -157.56 -214.172 -55.4801 -197.008 -66.462 PRESSAVG: 451520 -115.2 -63.4731 158.351 -107.935 32.3513 -93.1362 -11.2935 -149.019 55.0726 GPRESSAVG: 451520 -113.275 -61.3298 150.678 -103.262 37.3955 -98.9577 -16.7566 -151.023 48.0498 TIMING: 451520 CPU: 1366.4, 0.0029176/step Wall: 1366.4, 0.0029176/step, 0.0392903 hours remaining, 209.589844 MB of memory in use. ENERGY: 451520 729.1089 2060.7163 1974.6196 111.8367 -205466.9646 17355.3998 111.2639 0.0000 34261.1297 -148862.8897 299.2110 -183124.0194 -148764.3251 299.3925 -171.7788 -135.3647 558901.2650 -9.2586 -9.2766 PRESSURE: 451560 -120.967 -42.2232 -22.4416 -40.8403 -246.606 -97.5998 -167.598 -84.3561 -13.0702 GPRESSURE: 451560 -110.797 34.2238 41.2003 -33.3277 -159.997 -144.201 -174.521 -71.028 1.04048 PRESSAVG: 451560 -58.9073 -36.7766 161.501 -23.1419 -51.2883 -172.001 7.64979 -182.531 82.5155 GPRESSAVG: 451560 -54.6253 -35.0857 165.669 -24.1484 -51.9723 -161.333 5.83474 -180.021 79.0056 TIMING: 451560 CPU: 1366.52, 0.00293372/step Wall: 1366.52, 0.00293372/step, 0.0394748 hours remaining, 209.601562 MB of memory in use. ENERGY: 451560 702.5136 2060.8185 1968.6671 115.6825 -205446.7506 17338.3154 105.1710 0.0000 34293.8043 -148861.7780 299.4963 -183155.5823 -148761.8522 298.8542 -126.8810 -89.9176 558415.3991 -9.2267 -9.1973 PRESSURE: 451600 -312.322 -20.7676 79.2352 -23.8798 100.93 -272.123 -133.983 -255.126 -371.496 GPRESSURE: 451600 -250.535 -49.9624 105.077 39.2045 56.8796 -170.398 -190.185 -287.71 -281.88 PRESSAVG: 451600 -91.3427 -55.0368 104.146 -46.677 126.952 -104.502 -83.6568 -86.3889 -41.0028 GPRESSAVG: 451600 -94.8989 -60.9421 105.815 -41.1769 126.82 -111.123 -85.5529 -81.9716 -35.6439 TIMING: 451600 CPU: 1366.64, 0.00297601/step Wall: 1366.64, 0.00297601/step, 0.0400108 hours remaining, 209.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 451600 730.6701 2071.9944 2016.0695 113.8892 -205968.8680 17579.0892 110.1116 0.0000 34539.6630 -148807.3809 301.6435 -183347.0439 -148715.2945 299.4726 -194.2960 -158.5121 557685.8173 -1.7980 -1.2408 PRESSURE: 451640 127.269 -65.4348 191.915 -116.307 -1.57575 107.68 -9.26421 117.478 -167.064 GPRESSURE: 451640 172.728 -155.228 178.056 -5.67295 19.8318 73.8085 -5.18382 195.054 -126.671 PRESSAVG: 451640 86.7585 -23.1393 167.067 -53.5865 76.3388 -77.1972 -53.594 -54.6115 -181.506 GPRESSAVG: 451640 83.1837 -24.5969 169.724 -49.3684 73.7375 -90.6368 -54.2656 -57.4122 -175.691 TIMING: 451640 CPU: 1366.76, 0.00295354/step Wall: 1366.76, 0.00295354/step, 0.0396759 hours remaining, 209.601562 MB of memory in use. ENERGY: 451640 748.6195 2000.6495 1989.9110 103.2348 -205958.1899 17887.8242 111.0099 0.0000 34382.2078 -148734.7332 300.2684 -183116.9410 -148639.9540 299.8529 -13.7904 21.9627 557526.2805 -6.1364 -6.2567 PRESSURE: 451680 67.4875 -27.928 116.095 -120.433 -129.622 238.203 9.76495 197.324 58.7268 GPRESSURE: 451680 187.423 -89.7596 161.665 -56.8905 -140.924 254.461 -38.2264 205.344 48.4477 PRESSAVG: 451680 62.8559 9.93818 111.792 -68.0259 -167.333 116.71 -39.1514 107.055 38.5256 GPRESSAVG: 451680 70.924 12.7112 112.185 -73.714 -175.748 135.93 -31.0521 102.811 39.0146 TIMING: 451680 CPU: 1366.88, 0.00294336/step Wall: 1366.88, 0.00294336/step, 0.0395064 hours remaining, 209.601562 MB of memory in use. ENERGY: 451680 719.4921 2068.3766 1985.9754 112.1588 -205948.9560 17937.9746 114.0279 0.0000 34244.2499 -148766.7007 299.0636 -183010.9506 -148669.7673 299.2002 -1.1360 31.6488 556511.3265 -21.9838 -21.9365 PRESSURE: 451720 222.398 13.214 2.25253 -70.5193 51.2385 285.516 -19.4172 116.478 -19.8809 GPRESSURE: 451720 240.84 -17.9683 -5.7078 -47.2012 126.184 212.447 2.85858 135.171 -19.7732 PRESSAVG: 451720 -38.8698 44.1837 81.4349 -44.7319 32.3713 249.644 19.2572 137.488 -55.4839 GPRESSAVG: 451720 -39.7774 39.3389 88.3335 -49.9466 41.4513 240.316 12.5122 149.84 -62.1234 TIMING: 451720 CPU: 1366.99, 0.00293556/step Wall: 1366.99, 0.00293556/step, 0.0393691 hours remaining, 209.601562 MB of memory in use. ENERGY: 451720 699.5709 2064.4502 1997.1620 111.9539 -205819.2156 17781.0220 123.3488 0.0000 34286.2934 -148755.4144 299.4307 -183041.7078 -148659.5248 299.0899 84.5852 115.7502 556718.0897 -20.6608 -20.1498 PRESSURE: 451760 -208.911 -48.3096 16.7113 -114.151 -105.353 174.052 -30.4731 -46.4417 -66.5984 GPRESSURE: 451760 -124.652 -3.16014 -8.16956 -165.814 -134.765 219.135 -73.0065 -85.775 -13.903 PRESSAVG: 451760 -33.6425 28.5579 -65.4539 -50.4105 27.4819 316.732 -80.2784 107.218 73.9095 GPRESSAVG: 451760 -31.5169 34.9791 -82.6783 -51.2654 23.7984 314.664 -73.0404 99.7494 75.2504 TIMING: 451760 CPU: 1367.11, 0.00293543/step Wall: 1367.11, 0.00293543/step, 0.0393348 hours remaining, 209.601562 MB of memory in use. ENERGY: 451760 752.6158 2107.9900 2004.7339 120.4424 -205743.3862 17583.2672 119.1752 0.0000 34289.1736 -148765.9881 299.4559 -183055.1617 -148670.2129 299.8926 -126.9541 -91.1068 557312.2836 22.5829 22.5107 PRESSURE: 451800 -128.075 46.1012 6.31526 32.7115 -8.74283 205.599 11.2149 -4.00132 30.2751 GPRESSURE: 451800 -152.356 110.559 31.4476 -46.4169 90.4258 249.242 -88.8001 -52.7273 55.3722 PRESSAVG: 451800 35.7768 101.676 135.793 66.8927 28.6869 239.65 102.546 21.9718 -0.525232 GPRESSAVG: 451800 28.3894 105.785 143.87 65.6515 39.4949 241.912 99.8254 19.118 -3.15661 TIMING: 451800 CPU: 1367.23, 0.00292833/step Wall: 1367.23, 0.00292833/step, 0.0392071 hours remaining, 209.601562 MB of memory in use. ENERGY: 451800 723.7942 2120.1485 1990.7906 115.8442 -205702.1137 17645.5706 112.3333 0.0000 34141.0178 -148852.6146 298.1620 -182993.6324 -148756.9740 299.2404 -35.5143 -2.1860 557215.8127 21.3128 21.5759 PRESSURE: 451840 -82.9131 155.142 -130.281 140.705 -391.157 208.249 8.78478 82.7372 37.6718 GPRESSURE: 451840 -63.8645 171.372 -102.935 70.5669 -329.977 156.255 -2.77462 101.277 58.3857 PRESSAVG: 451840 -10.9716 40.29 -146.923 26.8129 -7.80051 169.806 -59.9362 -6.50605 50.5125 GPRESSAVG: 451840 -11.072 45.5033 -159.2 23.4268 -6.99633 164.663 -47.9528 -5.84645 48.6413 TIMING: 451840 CPU: 1367.35, 0.00291891/step Wall: 1367.35, 0.00291891/step, 0.0390485 hours remaining, 209.601562 MB of memory in use. ENERGY: 451840 778.2858 2068.5722 1989.5409 104.9278 -205836.8842 17811.4283 119.1949 0.0000 34179.1057 -148785.8286 298.4946 -182964.9342 -148688.2092 299.0347 -145.4659 -111.8186 557778.5510 10.5801 10.1910 PRESSURE: 451880 -145.45 -89.0714 -258.892 -80.1664 -6.15612 246.728 -159.001 158.512 -163.442 GPRESSURE: 451880 -94.294 -48.7172 -185.573 -201.584 33.1908 181.278 -209.206 157.37 -164.74 PRESSAVG: 451880 63.0658 113.408 -143.48 93.597 -63.0193 248.263 -14.6827 143.329 -107.571 GPRESSAVG: 451880 69.8303 104.209 -128.142 100.732 -71.6536 251.722 -27.0778 148.863 -105.253 TIMING: 451880 CPU: 1367.46, 0.00292325/step Wall: 1367.46, 0.00292325/step, 0.0390742 hours remaining, 209.601562 MB of memory in use. ENERGY: 451880 766.4804 2033.1278 1972.0169 116.2139 -205945.7496 17729.3768 137.4019 0.0000 34402.8953 -148788.2366 300.4490 -183191.1320 -148695.5091 299.1874 -105.0163 -75.2811 557625.8624 -35.8416 -35.6920 PRESSURE: 451920 -66.3167 -87.7392 -149.285 -28.5452 -124.324 50.2415 -57.9904 -20.8158 -13.1402 GPRESSURE: 451920 -13.1003 -78.5306 -163.416 44.5217 -140.888 44.5359 -126.964 -44.5602 56.8372 PRESSAVG: 451920 -134.316 -82.4691 -299.557 -36.1791 39.8103 113.036 -203.808 43.4464 40.2333 GPRESSAVG: 451920 -139.548 -81.4442 -303.562 -30.9794 49.1373 108.741 -197.54 39.9699 36.797 TIMING: 451920 CPU: 1367.58, 0.00291829/step Wall: 1367.58, 0.00291829/step, 0.0389754 hours remaining, 209.601562 MB of memory in use. ENERGY: 451920 764.6629 2012.0426 1998.8715 114.0414 -206282.8793 18057.0077 143.1905 0.0000 34405.8889 -148787.1739 300.4752 -183193.0628 -148692.6628 300.1875 -67.9269 -32.3836 557773.1478 -18.0908 -17.8713 PRESSURE: 451960 69.5163 74.8434 -215.205 139.073 -275.963 30.7618 -161.133 -15.0061 -104.479 GPRESSURE: 451960 127.512 129.849 -217.112 40.566 -269.295 -108.845 -197.097 146.864 -67.2881 PRESSAVG: 451960 111.952 -11.0105 -94.952 48.7386 -34.9467 -42.0812 -15.0277 -97.3263 -4.17295 GPRESSAVG: 451960 115.744 -5.91942 -88.9057 38.9412 -44.1895 -43.1528 -11.9156 -93.5892 1.50913 TIMING: 451960 CPU: 1367.7, 0.00291848/step Wall: 1367.7, 0.00291847/step, 0.0389454 hours remaining, 209.601562 MB of memory in use. ENERGY: 451960 732.7877 2007.5568 1996.0947 123.3122 -205760.0954 17784.3151 134.3560 0.0000 34215.0495 -148766.6233 298.8085 -182981.6728 -148673.7729 300.0328 -103.6422 -69.6903 559550.9069 24.2776 24.3545 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 452000 WRITING COORDINATES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 452000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 452000 -236.95 -26.5938 74.1016 48.753 -26.1949 -148.081 6.7822 -119.957 291.642 GPRESSURE: 452000 -192.755 -19.1245 125.415 42.1127 35.9695 -164.963 32.2588 -97.7405 288.19 PRESSAVG: 452000 77.6642 -52.0294 25.7246 21.5895 -92.4751 26.5691 18.7508 23.5133 10.8622 GPRESSAVG: 452000 73.3553 -72.6427 16.6559 34.9825 -81.7876 42.8039 20.0209 12.5227 4.39661 TIMING: 452000 CPU: 1367.85, 0.00391253/step Wall: 1367.85, 0.00391254/step, 0.0521671 hours remaining, 209.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 452000 712.4790 2032.9793 1971.4502 105.6694 -205691.4102 17805.1369 115.6642 0.0000 34093.2551 -148854.7760 297.7449 -182948.0312 -148766.7047 299.1198 9.4991 43.8014 559599.5410 -1.3162 -1.3452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 452000 PRESSURE: 452040 21.9757 -239.729 178.912 -149.593 -1.51492 102.954 155.785 139.434 308.681 GPRESSURE: 452040 32.5437 -263.847 179.141 -108.239 57.215 199.907 239.398 75.9061 340.424 PRESSAVG: 452040 -129.677 -39.8019 128.37 37.41 -16.5884 -12.4201 70.8827 25.8509 170.409 GPRESSAVG: 452040 -120.18 -27.1982 130.984 28.528 -25.5618 -24.8366 61.5117 37.7879 170.346 TIMING: 452040 CPU: 1367.97, 0.00296807/step Wall: 1367.97, 0.00296807/step, 0.0395413 hours remaining, 209.601562 MB of memory in use. ENERGY: 452040 764.0587 2066.8486 1996.1518 106.5071 -206052.6454 18030.2907 109.2070 0.0000 34166.5110 -148813.0705 298.3846 -182979.5815 -148723.3897 299.6117 109.7139 143.3943 558512.9328 8.0478 8.2014 PRESSURE: 452080 -147.962 47.3331 -88.6298 106.889 95.7421 86.808 -107.722 72.5379 320.173 GPRESSURE: 452080 -104.274 72.2627 -85.744 105.511 129.82 118.834 -77.5375 141.15 335.144 PRESSAVG: 452080 -112.387 -169.68 -6.90288 -88.3485 5.5327 64.3034 -14.4051 58.9993 153.56 GPRESSAVG: 452080 -118.419 -164.22 -11.5431 -94.7471 4.56041 66.8009 -12.8613 52.4711 159.73 TIMING: 452080 CPU: 1368.09, 0.00291329/step Wall: 1368.09, 0.00291329/step, 0.0387792 hours remaining, 209.601562 MB of memory in use. ENERGY: 452080 752.5927 2006.8319 1974.5470 109.8899 -205758.5211 17786.1310 122.9924 0.0000 34145.2239 -148860.3124 298.1987 -183005.5363 -148757.0365 298.8910 89.3178 120.2301 558034.1447 15.5685 15.2907 PRESSURE: 452120 8.04658 22.3297 122.138 18.0704 98.0331 -148.355 46.5041 -129.91 170.528 GPRESSURE: 452120 3.99325 -55.0679 41.1571 2.55255 136.145 -50.0637 104.717 -166.79 232.992 PRESSAVG: 452120 -106.589 -51.7982 41.2189 -27.9233 -10.539 9.57215 -13.7399 3.05935 111.258 GPRESSAVG: 452120 -108.853 -49.2874 50.1099 -24.9113 -10.0112 -0.452048 -16.7546 6.1974 111.581 TIMING: 452120 CPU: 1368.2, 0.0029056/step Wall: 1368.2, 0.0029056/step, 0.0386444 hours remaining, 209.601562 MB of memory in use. ENERGY: 452120 690.4867 2072.7013 1991.2352 122.8941 -206034.9800 17751.5952 126.7293 0.0000 34369.5760 -148909.7621 300.1581 -183279.3381 -148816.1636 298.8091 92.2025 124.3766 557408.4084 -1.9566 -2.4278 PRESSURE: 452160 -97.1032 160.035 105.886 110.473 430.021 109.587 15.7876 223.599 -9.31514 GPRESSURE: 452160 -59.9477 195.333 135.922 14.7979 457.672 107.14 -17.5784 269.718 27.93 PRESSAVG: 452160 -84.941 -25.7608 113.151 -56.0243 106.97 36.5114 34.0201 117.678 -57.4548 GPRESSAVG: 452160 -85.8207 -38.5519 116.899 -53.6619 107.842 43.4647 34.684 108.363 -57.0064 TIMING: 452160 CPU: 1368.32, 0.0029016/step Wall: 1368.32, 0.0029016/step, 0.038559 hours remaining, 209.601562 MB of memory in use. ENERGY: 452160 716.4366 2027.2781 1981.3954 115.4326 -205994.5295 17856.3429 116.0552 0.0000 34284.8699 -148896.7188 299.4183 -183181.5887 -148804.6512 298.5374 107.8675 141.8846 557036.8903 -11.8086 -11.6619 PRESSURE: 452200 172.715 34.6274 122.278 -91.0895 106.524 -28.2033 15.0475 107.819 -297.839 GPRESSURE: 452200 205.47 -18.0889 102.179 -106.505 86.2877 -22.2697 42.1138 88.7828 -220.066 PRESSAVG: 452200 1.06954 128.851 91.6486 35.8573 0.793762 54.6353 -8.62874 161.648 -40.9934 GPRESSAVG: 452200 -0.777242 116.258 83.8269 38.5069 0.355393 49.5904 3.39431 176.271 -37.5252 TIMING: 452200 CPU: 1368.44, 0.00292237/step Wall: 1368.44, 0.00292237/step, 0.0388026 hours remaining, 209.601562 MB of memory in use. ENERGY: 452200 734.8008 2027.3478 1965.5222 109.3706 -206391.9737 18037.7035 126.2371 0.0000 34509.1092 -148881.8825 301.3766 -183390.9917 -148781.9476 299.5658 -6.2001 23.8971 556862.6990 -13.0434 -12.6490 PRESSURE: 452240 -65.9464 159.716 89.514 44.2925 205.236 194.279 -12.9079 273.419 64.2466 GPRESSURE: 452240 -20.2721 193.908 83.7648 20.4592 242.309 166.074 35.2363 282.794 81.1159 PRESSAVG: 452240 152.368 91.8463 176.347 -40.172 117.976 71.823 68.2554 192.682 -265.16 GPRESSAVG: 452240 155.104 109.449 179.793 -47.4919 119.747 76.328 55.0073 181.677 -270.179 TIMING: 452240 CPU: 1368.55, 0.00293866/step Wall: 1368.55, 0.00293866/step, 0.0389862 hours remaining, 209.601562 MB of memory in use. ENERGY: 452240 748.9849 2036.8958 1994.6944 127.7255 -206278.0568 18120.8304 132.4222 0.0000 34241.7373 -148874.7664 299.0416 -183116.5037 -148773.2843 299.2953 67.8455 101.0508 556418.0067 1.7277 1.5573 PRESSURE: 452280 -153.812 149.385 28.11 80.4215 -122.063 23.6181 -5.67979 68.821 -208.727 GPRESSURE: 452280 -165.173 176.685 -25.0919 80.1282 -52.744 -47.2792 -21.4667 98.918 -153.545 PRESSAVG: 452280 125.228 68.2705 85.6612 -23.0603 123.59 95.8509 8.93813 159.044 -49.8716 GPRESSAVG: 452280 128.823 65.3392 82.2334 -15.0462 120.132 101.511 8.46325 162.621 -49.571 TIMING: 452280 CPU: 1368.67, 0.00290274/step Wall: 1368.67, 0.00290274/step, 0.0384774 hours remaining, 209.601562 MB of memory in use. ENERGY: 452280 728.2640 2039.0178 2004.4555 116.1131 -206004.1456 17776.3083 121.3346 0.0000 34275.1717 -148943.4807 299.3336 -183218.6524 -148852.3979 299.6417 -161.5341 -123.8206 557219.6284 66.3155 66.4615 LDB: ============= START OF LOAD BALANCING ============== 1372.08 LDB: ============== END OF LOAD BALANCING =============== 1372.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1372.08 PRESSURE: 452320 112.105 -75.9565 -313.316 -62.2078 158.713 55.3862 -228.901 62.4165 68.9637 GPRESSURE: 452320 140.231 -29.3576 -179.986 -75.3271 183.254 23.4857 -228.153 54.7274 116.249 PRESSAVG: 452320 -100.018 34.4986 -102.153 7.79512 137.562 -18.1808 -69.2643 0.684643 -172.159 GPRESSAVG: 452320 -107.32 42.5074 -104.285 1.23815 139.913 -14.9265 -62.5881 3.86843 -167.525 TIMING: 452320 CPU: 1368.79, 0.0029816/step Wall: 1368.79, 0.0029816/step, 0.0394896 hours remaining, 206.625000 MB of memory in use. ENERGY: 452320 711.0132 2105.4577 1974.7677 112.6306 -206347.8923 17994.0633 117.8492 0.0000 34437.1643 -148894.9461 300.7483 -183332.1104 -148803.0559 299.7130 113.2606 146.5781 556011.8327 -44.8718 -44.9775 PRESSURE: 452360 55.0721 -41.0899 -173.574 -9.27789 -238.083 14.8751 -78.9315 -24.0217 -171.021 GPRESSURE: 452360 109.322 -131.854 -137.569 4.03446 -146.749 7.76846 -106.274 20.1598 -203.583 PRESSAVG: 452360 47.0495 -43.7825 -85.3286 -14.6677 11.1954 18.719 8.85214 6.26772 -103.565 GPRESSAVG: 452360 51.9244 -52.0428 -88.1944 -14.0695 18.6469 9.33991 3.38499 10.0592 -113.85 TIMING: 452360 CPU: 1368.91, 0.00291166/step Wall: 1368.91, 0.00291166/step, 0.0385309 hours remaining, 206.625000 MB of memory in use. ENERGY: 452360 726.4250 2065.9917 1973.4898 119.2587 -206091.1646 17749.7551 123.1203 0.0000 34407.2313 -148925.8926 300.4869 -183333.1240 -148836.5707 299.8045 -118.0106 -80.3363 557319.0361 -15.1067 -14.4263 LDB: ============= START OF LOAD BALANCING ============== 1372.37 LDB: Largest compute 4827 load 0.028728 is 24.4% of average load 0.117916 LDB: Average compute 0.001721 is 1.5% of average load 0.117916 LDB: TIME 1372.38 LOAD: AVG 0.117916 MAX 0.162181 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 206.625 MB LDB: TIME 1372.38 LOAD: AVG 0.117916 MAX 0.162181 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.625 MB LDB: TIME 1372.38 LOAD: AVG 0.117916 MAX 0.162181 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.625 MB LDB: ============== END OF LOAD BALANCING =============== 1372.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1372.38 PRESSURE: 452400 -67.6855 46.9078 -29.4803 81.7997 105.88 74.3701 36.0208 -41.9568 15.1376 GPRESSURE: 452400 25.7043 -6.69085 -31.598 115.536 95.1025 153.778 -71.1444 37.5009 32.3964 PRESSAVG: 452400 43.671 13.813 -148.572 49.5665 -42.9318 47.9558 -66.4951 -36.87 -108.924 GPRESSAVG: 452400 47.3912 10.8347 -145.051 61.1434 -52.7254 59.3119 -59.7192 -48.9119 -103.7 TIMING: 452400 CPU: 1369.03, 0.00314144/step Wall: 1369.03, 0.00314144/step, 0.0415368 hours remaining, 209.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 452400 726.3020 2050.7347 1984.0720 104.1980 -205972.9192 17625.7386 114.3984 0.0000 34446.0383 -148921.4372 300.8258 -183367.4756 -148831.4573 299.5220 17.7775 51.0677 557135.4323 -36.0616 -36.3448 PRESSURE: 452440 122.489 -73.5146 -47.5669 -46.4422 380.184 74.3581 -29.8263 -55.5492 -219.615 GPRESSURE: 452440 168.131 -101.398 -62.4803 54.2972 431.962 76.6051 -6.36033 -23.6486 -212.864 PRESSAVG: 452440 36.7626 -10.6463 -136.711 28.3681 165.471 188.948 -108.721 61.9305 -67.661 GPRESSAVG: 452440 30.3179 -9.99716 -131.655 23.4755 167.406 188.264 -114.003 64.7831 -63.3878 TIMING: 452440 CPU: 1369.15, 0.00290767/step Wall: 1369.15, 0.00290767/step, 0.0384136 hours remaining, 209.660156 MB of memory in use. ENERGY: 452440 724.2236 2089.3036 1985.8337 113.7582 -206225.6682 18037.8313 118.7313 0.0000 34210.8161 -148945.1705 298.7716 -183155.9865 -148849.9241 300.0426 94.3527 129.0765 557530.6338 44.8574 44.7786 PRESSURE: 452480 -93.0762 106.028 19.2374 114.786 -164.32 284.896 16.9457 143.176 -195.125 GPRESSURE: 452480 -108.077 11.6361 18.4471 204.984 -124.436 338.839 -19.1336 81.5421 -129.419 PRESSAVG: 452480 64.4908 20.7968 -35.6683 38.8084 37.0063 197.693 -23.9076 56.4572 -141.161 GPRESSAVG: 452480 62.7046 25.7392 -36.8218 44.5562 41.9163 198.998 -22.9243 62.6468 -144.645 TIMING: 452480 CPU: 1369.26, 0.0029086/step Wall: 1369.26, 0.0029086/step, 0.0383935 hours remaining, 209.828125 MB of memory in use. ENERGY: 452480 749.9187 2061.4453 1974.5901 108.7065 -205831.9780 17688.4905 125.1440 0.0000 34206.9918 -148916.6912 298.7382 -183123.6829 -148816.7529 299.3394 -150.8402 -120.6442 557975.3725 -13.2212 -13.3412 PRESSURE: 452520 222.035 30.9556 -50.5554 30.6857 224.261 74.5214 -61.7757 -6.10675 -219.553 GPRESSURE: 452520 232.124 -33.3039 -63.3234 26.906 236.635 1.29549 -60.1445 -17.8908 -128.738 PRESSAVG: 452520 27.589 12.4678 49.4504 7.87016 115.383 99.8249 42.5801 -14.1555 -25.7712 GPRESSAVG: 452520 26.2724 9.97498 45.045 5.17211 115.545 88.8786 45.273 -13.4849 -23.4767 TIMING: 452520 CPU: 1369.38, 0.00292759/step Wall: 1369.38, 0.00292759/step, 0.0386117 hours remaining, 209.828125 MB of memory in use. ENERGY: 452520 714.0182 2082.2501 1956.9219 113.3386 -206180.0974 17934.8534 106.6602 0.0000 34436.3839 -148835.6711 300.7415 -183272.0550 -148737.3401 299.7357 75.5811 113.3402 557414.8246 39.0670 39.4468 PRESSURE: 452560 -431.671 139.165 -1.63291 141.618 -136.843 -44.1665 -6.74893 -142.799 -518.143 GPRESSURE: 452560 -379.047 94.4646 -38.8345 56.3894 -142.699 -15.0604 29.9248 -123.102 -460.558 PRESSAVG: 452560 44.4079 100.964 6.33752 101.207 23.8275 72.0742 -20.0676 -14.8851 -135.468 GPRESSAVG: 452560 51.2122 96.1559 13.0895 96.6958 21.8982 78.2441 -27.7376 -19.7172 -140.328 TIMING: 452560 CPU: 1369.5, 0.00292688/step Wall: 1369.5, 0.00292688/step, 0.0385698 hours remaining, 209.828125 MB of memory in use. ENERGY: 452560 734.3703 2035.5660 1979.3059 111.7656 -205611.2567 17368.8795 109.8946 0.0000 34481.4756 -148789.9993 301.1353 -183271.4749 -148695.3023 300.0652 -362.2191 -327.4350 558744.7652 -22.4110 -22.4059 PRESSURE: 452600 41.9717 -143.71 -5.08435 -189.48 -129.683 143.757 39.5336 121.542 16.1012 GPRESSURE: 452600 131.922 -148.108 23.2377 -116.202 -148.889 135.435 162.163 106.795 34.5112 PRESSAVG: 452600 -7.16802 53.7133 -1.32566 36.3142 39.6982 151.856 31.3276 90.7325 -17.0633 GPRESSAVG: 452600 -8.11835 61.3689 -14.1713 35.5181 37.2264 153.53 39.7137 96.5293 -14.8043 TIMING: 452600 CPU: 1369.61, 0.00290334/step Wall: 1369.61, 0.00290334/step, 0.0382274 hours remaining, 209.828125 MB of memory in use. ENERGY: 452600 742.7203 2085.4610 1985.6133 97.1790 -205881.4767 17787.2128 113.7575 0.0000 34322.7351 -148746.7975 299.7490 -183069.5327 -148658.5151 300.7074 -23.8700 5.8482 557669.2102 5.1556 4.7679 PRESSURE: 452640 -408.701 2.69527 -90.9936 -47.3314 -144.858 166.882 -18.4484 112.364 46.5725 GPRESSURE: 452640 -343.801 -15.2928 -103.394 -76.7244 -52.0756 158.522 -34.8576 103.237 -9.26345 PRESSAVG: 452640 20.5844 -20.6558 5.22233 -69.3808 30.0858 71.6556 70.3567 34.4965 -3.47007 GPRESSAVG: 452640 21.7757 -17.6171 16.075 -68.8847 30.5589 73.4729 61.3441 31.7084 -4.15557 TIMING: 452640 CPU: 1369.73, 0.00294826/step Wall: 1369.73, 0.00294826/step, 0.0387861 hours remaining, 209.828125 MB of memory in use. ENERGY: 452640 739.2989 2054.7446 1996.8734 109.9612 -205747.2143 17671.7530 122.9697 0.0000 34374.5480 -148677.0655 300.2015 -183051.6135 -148585.0503 301.0051 -168.9957 -135.0468 558427.0774 15.7334 16.0597 PRESSURE: 452680 167.133 -24.8674 102.433 -50.0115 -336.036 101.734 122.68 63.1987 -198.317 GPRESSURE: 452680 191.065 -44.5227 6.2359 16.4243 -269.235 111.37 200.276 106.744 -205.24 PRESSAVG: 452680 170.845 -52.6948 -91.3067 -97.4687 -59.4679 138.867 -54.1261 95.986 -100.171 GPRESSAVG: 452680 166.323 -57.9047 -88.2173 -89.9872 -53.5109 124.428 -49.272 104.464 -101.599 TIMING: 452680 CPU: 1369.85, 0.00290138/step Wall: 1369.85, 0.00290138/step, 0.038137 hours remaining, 209.828125 MB of memory in use. ENERGY: 452680 747.7072 2072.8364 2004.8695 111.5797 -205690.1505 17546.2275 117.1625 0.0000 34214.7122 -148875.0556 298.8056 -183089.7677 -148774.6695 300.8673 -122.4067 -94.4700 557538.3167 3.7352 3.7376 PRESSURE: 452720 -140.006 -116.29 -62.8891 -45.8743 154.18 71.5063 -118.046 97.361 -160.313 GPRESSURE: 452720 -173.926 -265.484 -134.018 41.1633 236.363 58.8998 -107.496 75.2434 -117.447 PRESSAVG: 452720 64.3722 -20.7891 -37.0345 -2.90335 16.1907 125.305 -59.6443 117.541 -117.399 GPRESSAVG: 452720 70.0642 -22.8198 -34.232 -15.7642 9.13558 132.862 -64.1913 106.518 -114.794 TIMING: 452720 CPU: 1369.96, 0.00290051/step Wall: 1369.96, 0.00290051/step, 0.0380934 hours remaining, 209.828125 MB of memory in use. ENERGY: 452720 739.1081 2108.6379 1978.2466 113.2069 -205665.9387 17602.8651 110.7632 0.0000 34117.1506 -148895.9602 297.9536 -183013.1109 -148805.1914 298.6763 -48.7131 -18.3366 556643.6477 -12.2788 -11.8646 PRESSURE: 452760 201.72 51.8055 133.139 176.636 344.102 16.55 38.7868 39.1972 -50.0222 GPRESSURE: 452760 227.137 -114.31 125.617 194.393 392.374 14.8244 -19.2715 -33.7134 -28.4158 PRESSAVG: 452760 87.8111 -39.7445 -104.725 70.366 146.361 41.8261 -178.46 90.9212 -88 GPRESSAVG: 452760 90.2236 -40.7716 -122.771 72.739 147.301 43.2926 -168.266 86.5658 -92.0962 TIMING: 452760 CPU: 1370.08, 0.00293882/step Wall: 1370.08, 0.00293882/step, 0.0385638 hours remaining, 209.828125 MB of memory in use. ENERGY: 452760 745.9853 2094.6166 1979.2304 107.5421 -206147.2480 18099.4342 120.2062 0.0000 34166.5169 -148833.7163 298.3847 -183000.2332 -148737.1301 298.7754 165.2667 197.0315 556553.2645 48.7240 48.4763 PRESSURE: 452800 -72.0297 -262.031 -19.7693 -122.917 -56.254 110.902 -99.2978 21.2539 -193.204 GPRESSURE: 452800 -26.0425 -252.149 -21.2131 -109.702 14.9049 98.4352 -152.547 -45.25 -216.531 PRESSAVG: 452800 -17.9357 -24.0987 150.879 112.488 155.22 100.323 61.6661 35.6017 -74.237 GPRESSAVG: 452800 -21.9427 -19.8819 161.256 116.433 154.261 96.3437 50.1649 48.7619 -70.4154 TIMING: 452800 CPU: 1370.2, 0.00290347/step Wall: 1370.2, 0.00290347/step, 0.0380677 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: 452800 754.9926 2081.7429 1989.1542 104.3898 -206312.5002 17977.1439 117.5119 0.0000 34450.6848 -148836.8802 300.8664 -183287.5649 -148737.6281 299.2180 -107.1626 -75.8896 557773.5259 21.0158 20.6344 PRESSURE: 452840 30.7358 -115.624 26.8803 -9.47126 109.749 10.5851 55.143 -95.0497 0.236443 GPRESSURE: 452840 57.6518 -185.979 14.7852 -39.0023 202.742 38.4281 32.2562 -121.612 -29.0562 PRESSAVG: 452840 29.5934 -120.112 67.4404 -3.13213 93.6183 192.814 36.1944 95.1356 -9.94659 GPRESSAVG: 452840 34.2024 -124.96 60.4048 -2.58396 95.7326 201.556 38.0246 88.175 -15.9641 TIMING: 452840 CPU: 1370.31, 0.00291518/step Wall: 1370.31, 0.00291518/step, 0.0381889 hours remaining, 209.828125 MB of memory in use. ENERGY: 452840 730.7368 2084.5335 1963.9120 111.4267 -206183.5603 17956.8453 108.0028 0.0000 34402.0983 -148826.0049 300.4421 -183228.1032 -148730.6184 299.6776 46.9070 77.1126 558619.8510 37.7550 37.9903 PRESSURE: 452880 112.156 63.4468 8.21581 89.7366 -162.828 -22.2276 106.961 -63.335 -149.55 GPRESSURE: 452880 166.113 96.2686 60.4092 45.1062 -138.677 -27.4499 106.167 -84.9678 -129.532 PRESSAVG: 452880 80.3763 -85.7334 116.273 -11.9915 49.2551 -61.7829 190.652 -141.391 -188.571 GPRESSAVG: 452880 74.9166 -86.9223 118.372 -9.2138 48.2707 -74.1941 194.088 -136.073 -182.067 TIMING: 452880 CPU: 1370.43, 0.00291995/step Wall: 1370.43, 0.00291995/step, 0.0382189 hours remaining, 209.828125 MB of memory in use. ENERGY: 452880 768.7424 2081.2227 1980.3597 98.1386 -206230.7929 17991.6163 120.7694 0.0000 34325.3388 -148864.6049 299.7717 -183189.9437 -148776.9213 299.8650 -66.7406 -34.0317 558315.5117 -19.6464 -19.6267 PRESSURE: 452920 83.8363 -37.7879 32.4705 -71.6999 84.7336 181.568 110.761 189.099 -199.302 GPRESSURE: 452920 136.899 -55.0453 -20.6206 -26.7554 146.794 188.088 208.789 199.61 -223.718 PRESSAVG: 452920 103.864 -38.0777 -61.2825 -44.0739 -163.603 64.6546 33.947 54.6989 -88.1637 GPRESSAVG: 452920 100.906 -36.5202 -57.2515 -42.6039 -157.67 69.3892 33.0689 52.8135 -91.9856 TIMING: 452920 CPU: 1370.55, 0.00289766/step Wall: 1370.55, 0.00289766/step, 0.0378949 hours remaining, 209.828125 MB of memory in use. ENERGY: 452920 726.4065 2084.5248 1991.7910 123.9844 -206197.1383 17974.2614 124.4062 0.0000 34313.2689 -148858.4951 299.6663 -183171.7641 -148763.8981 299.6417 -10.2440 19.9914 558191.0681 -49.3010 -49.5833 PRESSURE: 452960 -31.6013 22.9689 110.101 -75.9207 291.394 32.0851 82.1525 40.0064 -36.2187 GPRESSURE: 452960 25.0923 -75.5344 125.725 -58.6374 313.444 77.6805 125.892 -26.6958 -8.29768 PRESSAVG: 452960 47.3307 -35.9519 -3.1837 -106.27 160.457 9.96547 17.5692 22.7568 -214.627 GPRESSAVG: 452960 50.3649 -29.1105 -0.866882 -117.954 151.645 9.84292 13.258 19.2774 -209.453 TIMING: 452960 CPU: 1370.67, 0.00294342/step Wall: 1370.67, 0.00294342/step, 0.0384607 hours remaining, 209.828125 MB of memory in use. ENERGY: 452960 748.1311 2093.2844 1977.7626 122.1923 -206089.6956 17990.8598 121.0820 0.0000 34177.4152 -148858.9683 298.4799 -183036.3835 -148770.9073 299.2638 74.5248 110.0797 557749.5615 -2.2797 -2.4811 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 453000 WRITING COORDINATES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART COORDINATES PRESSURE: 453000 -73.3254 21.274 -135.301 -44.2808 31.5752 35.8116 -203.271 -14.6263 -203.493 GPRESSURE: 453000 -61.0269 -5.29992 -152.094 -61.2006 98.3509 36.0513 -207.022 -71.9623 -180.496 PRESSAVG: 453000 -64.1623 43.6017 -9.10915 -32.3955 172.335 48.4406 -62.7479 36.843 -92.3599 GPRESSAVG: 453000 -67.5429 39.1039 -12.594 -20.132 175.999 48.1073 -58.1495 33.5694 -90.8789 TIMING: 453000 CPU: 1370.8, 0.00347245/step Wall: 1370.8, 0.00347245/step, 0.0453347 hours remaining, 209.828125 MB of memory in use. ENERGY: 453000 741.8424 2094.7142 1977.8395 114.1723 -206338.7985 18026.8155 128.1087 0.0000 34391.9309 -148863.3749 300.3533 -183255.3059 -148766.2762 300.1279 -81.7476 -47.7241 558946.8426 5.2709 5.8591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 453000 WRITING VELOCITIES TO RESTART FILE AT STEP 453000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 453040 -8.50258 -20.7454 51.4993 -15.0344 130.23 44.1075 -2.77784 51.3508 51.954 GPRESSURE: 453040 44.9394 -11.8301 100.896 30.2662 156.403 117.065 4.54289 27.8466 65.7234 PRESSAVG: 453040 -24.0194 7.21309 7.3008 -33.2757 158.419 70.988 -49.2684 30.1618 -59.3999 GPRESSAVG: 453040 -22.3609 12.9075 1.50746 -36.3112 162.221 69.4915 -40.0933 37.1121 -66.1685 TIMING: 453040 CPU: 1370.98, 0.00442493/step Wall: 1370.98, 0.00442494/step, 0.0577208 hours remaining, 209.828125 MB of memory in use. ENERGY: 453040 756.4158 2062.1840 1982.9408 116.2272 -206153.7764 17993.9330 120.9665 0.0000 34269.1952 -148851.9139 299.2814 -183121.1091 -148752.8879 299.5472 57.8938 89.0219 558748.9042 24.9999 24.5638 PRESSURE: 453080 -257.42 -171.932 -69.29 -118.348 -99.2017 34.7273 -116.593 20.8999 -185.321 GPRESSURE: 453080 -215.016 -146.433 -73.756 -131.663 -43.8656 90.4135 -91.8458 -0.679745 -183.588 PRESSAVG: 453080 -29.4498 -88.219 54.3172 -63.0118 -20.2849 1.60409 -5.12538 27.3507 -72.8565 GPRESSAVG: 453080 -33.6856 -88.6345 58.1048 -65.3704 -22.1297 12.3713 -10.6674 22.9006 -67.1738 TIMING: 453080 CPU: 1371.1, 0.00290342/step Wall: 1371.1, 0.00290342/step, 0.0378413 hours remaining, 209.828125 MB of memory in use. ENERGY: 453080 718.5021 2098.7999 2001.6525 117.0095 -205910.8878 17594.7662 115.1881 0.0000 34404.2006 -148860.7689 300.4604 -183264.9695 -148761.5057 299.4203 -180.6473 -147.4898 559046.4370 -40.8637 -40.9964 PRESSURE: 453120 172.288 -177.767 -54.9814 -69.9603 -149.779 205.478 -63.8307 96.9226 103.377 GPRESSURE: 453120 146.585 -183.182 -65.5365 -117.455 -125.76 193.748 -81.5922 145.931 205.983 PRESSAVG: 453120 17.1031 -124.786 -74.3908 -32.027 -45.8347 129.231 -98.4782 48.9926 -5.18928 GPRESSAVG: 453120 21.0143 -130.775 -79.1153 -26.5086 -48.1179 118.564 -84.8917 51.956 -7.50823 TIMING: 453120 CPU: 1371.21, 0.00292389/step Wall: 1371.21, 0.00292389/step, 0.0380756 hours remaining, 209.828125 MB of memory in use. ENERGY: 453120 749.0249 2092.2767 1965.6880 120.2488 -206106.1555 18040.5923 116.2510 0.0000 34182.4867 -148839.5871 298.5242 -183022.0738 -148750.9365 298.2685 41.9618 75.6026 558711.4308 -11.3070 -11.5373 PRESSURE: 453160 -247.694 60.384 -54.2696 154.344 28.4087 98.1441 18.148 16.8092 74.6558 GPRESSURE: 453160 -195.118 -3.61788 -40.583 141.335 130.677 79.9127 71.4653 -0.629425 27.769 PRESSAVG: 453160 66.5034 -84.5117 -56.6778 23.1914 -42.9417 86.5261 -30.4923 -21.6486 22.8723 GPRESSAVG: 453160 65.111 -74.1875 -54.3799 15.8916 -40.4999 89.2512 -46.7172 -21.8614 22.3874 TIMING: 453160 CPU: 1371.33, 0.00295737/step Wall: 1371.33, 0.00295737/step, 0.0384787 hours remaining, 209.828125 MB of memory in use. ENERGY: 453160 698.0326 2062.3190 1996.7514 129.4413 -205565.6101 17582.4449 115.6070 0.0000 34078.2649 -148902.7488 297.6140 -182981.0138 -148817.0938 298.5966 -48.2098 -12.2239 558678.9406 15.4780 15.6662 PRESSURE: 453200 -36.8991 -110.687 -138.255 -23.1255 -52.2044 121.209 -25.8735 132.228 106.939 GPRESSURE: 453200 -3.17481 -98.4305 -118.223 -3.30762 -16.4754 140.393 2.71968 150.921 143.2 PRESSAVG: 453200 -97.0549 -24.4942 9.80375 66.6587 128.2 98.5104 106.733 50.9794 -58.5809 GPRESSAVG: 453200 -92.3294 -21.5669 22.3236 56.7426 126.233 102.981 114.615 48.8368 -60.9514 TIMING: 453200 CPU: 1371.45, 0.00294425/step Wall: 1371.45, 0.00294425/step, 0.0382752 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: 453200 770.3319 2083.8152 2006.9958 115.1184 -206083.4231 17809.5820 118.7811 0.0000 34271.2270 -148907.5717 299.2991 -183178.7987 -148809.9339 299.6430 5.9452 41.1834 557747.8138 -9.1453 -9.0159 PRESSURE: 453240 -164.165 -14.3042 19.5433 5.06013 -68.0653 -39.0655 118.537 34.923 230.871 GPRESSURE: 453240 -104.754 41.6721 67.7327 -6.91507 30.7759 -4.87027 37.0958 18.719 174.329 PRESSAVG: 453240 -149.372 40.7888 -143.546 91.9291 -33.8501 -24.5151 -34.9084 28.1411 109.654 GPRESSAVG: 453240 -156.654 20.8929 -154.38 108.65 -31.5332 -31.7045 -38.1499 25.8984 114.195 TIMING: 453240 CPU: 1371.57, 0.00293069/step Wall: 1371.57, 0.00293069/step, 0.0380664 hours remaining, 209.828125 MB of memory in use. ENERGY: 453240 727.9046 2065.2084 1980.3361 114.4522 -206124.7011 17979.1997 120.3482 0.0000 34162.5859 -148974.6659 298.3504 -183137.2518 -148878.4694 299.5761 -0.4530 33.4504 558256.9162 -24.5225 -24.6642 PRESSURE: 453280 246.508 17.4574 -125.586 -64.1756 -21.7954 95.5247 -40.0748 171.06 -54.0005 GPRESSURE: 453280 309.905 51.3088 -139.955 -36.4468 10.7906 74.9709 19.5798 92.2897 -37.1776 PRESSAVG: 453280 108.299 89.7341 -132.955 61.0958 45.3349 -61.3223 -32.7515 17.4728 14.0352 GPRESSAVG: 453280 118.704 87.4633 -138.083 62.2664 39.1919 -50.9225 -33.84 13.2654 10.6441 TIMING: 453280 CPU: 1371.69, 0.00300984/step Wall: 1371.69, 0.00300984/step, 0.0390611 hours remaining, 209.828125 MB of memory in use. ENERGY: 453280 753.2723 2070.6047 1993.7706 120.8554 -206398.2304 18057.9822 129.8519 0.0000 34182.2543 -149089.6388 298.5221 -183271.8931 -148994.0134 299.0786 56.9042 94.5061 558461.7207 55.8896 56.1799 PRESSURE: 453320 -46.2542 148.804 -84.5964 41.6684 43.7646 -243.427 -27.9847 -231.498 -349.75 GPRESSURE: 453320 10.7408 203.195 -138.823 60.8084 98.9207 -258.778 11.9797 -130.033 -363.831 PRESSAVG: 453320 102.06 182.898 -132.482 82.5796 -0.55421 -132.96 -84.5888 -100.046 -142.323 GPRESSAVG: 453320 97.4203 197.528 -126.323 77.9722 1.32893 -144.306 -85.6947 -85.385 -140.632 TIMING: 453320 CPU: 1371.81, 0.00293141/step Wall: 1371.81, 0.00293141/step, 0.0380106 hours remaining, 209.828125 MB of memory in use. ENERGY: 453320 735.6928 2087.4133 1972.8535 122.1766 -206199.7909 17809.7963 118.4931 0.0000 34225.7342 -149127.6312 298.9018 -183353.3653 -149026.0752 298.4047 -117.4131 -84.7232 558921.6278 -13.6058 -13.9611 PRESSURE: 453360 -6.7547 176.756 79.5338 100.023 -200.052 -125.523 71.5943 -88.2444 -423.893 GPRESSURE: 453360 53.4041 130.181 72.9804 140.365 -181.751 -132.149 39.0753 -78.6168 -400.923 PRESSAVG: 453360 43.2448 110.954 -50.5939 16.775 61.0144 -70.8967 -19.3024 -44.1885 -248.962 GPRESSAVG: 453360 45.0597 107.908 -53.4931 14.5405 63.8413 -76.0498 -17.2746 -56.2272 -254.222 TIMING: 453360 CPU: 1371.92, 0.00293553/step Wall: 1371.92, 0.00293553/step, 0.0380314 hours remaining, 209.828125 MB of memory in use. ENERGY: 453360 717.0770 2084.0133 2001.0966 117.7133 -205868.1924 17530.9608 121.8205 0.0000 34170.6151 -149124.8956 298.4205 -183295.5108 -149023.4625 298.8716 -210.2331 -176.4236 559325.7747 -48.2341 -48.4403 PRESSURE: 453400 -434.513 8.72647 -61.1312 9.46038 -183.638 -24.1442 -152.83 3.40494 -53.9114 GPRESSURE: 453400 -378.982 66.4553 -117.849 -64.8639 -137.685 10.2823 -94.2853 41.5264 -61.6066 PRESSAVG: 453400 63.903 69.1194 35.7035 30.5024 3.72986 -61.3776 -7.52222 -27.3063 -61.4818 GPRESSAVG: 453400 60.2683 69.6948 40.9568 26.9509 4.81732 -41.7839 -13.0303 -29.5082 -58.3439 TIMING: 453400 CPU: 1372.04, 0.00293491/step Wall: 1372.04, 0.00293491/step, 0.0379908 hours remaining, 209.828125 MB of memory in use. ENERGY: 453400 734.7606 2082.7310 1968.6834 117.9762 -206023.3007 17664.2660 117.3290 0.0000 34174.3168 -149163.2376 298.4528 -183337.5544 -149066.9195 298.8378 -224.0208 -192.7577 559867.7134 2.0504 2.2472 PRESSURE: 453440 -113.676 6.02113 168.163 42.6156 331.968 -8.59902 122.995 -128.08 -92.3908 GPRESSURE: 453440 -108.836 78.5061 105.197 75.2096 338.042 -36.1237 143.553 -27.5278 -0.670881 PRESSAVG: 453440 -110.958 36.1751 33.6018 70.194 148.548 24.4785 -48.951 -11.0661 -16.115 GPRESSAVG: 453440 -114.602 33.2526 29.7314 81.6601 148.443 6.89765 -44.6936 -3.6541 -12.3296 TIMING: 453440 CPU: 1372.16, 0.00291596/step Wall: 1372.16, 0.00291596/step, 0.0377131 hours remaining, 209.828125 MB of memory in use. ENERGY: 453440 724.2270 2094.9872 1993.2083 135.2150 -206749.9944 18130.5341 124.9277 0.0000 34281.4358 -149265.4594 299.3883 -183546.8952 -149168.1468 299.2860 41.9673 76.1785 557887.2890 7.1585 7.1704 PRESSURE: 453480 176.121 50.7919 200.115 48.7962 -234.31 180.284 162.066 -80.8816 183.741 GPRESSURE: 453480 173.933 57.2021 188.419 45.1508 -251.01 174.768 242.751 -65.931 305.751 PRESSAVG: 453480 9.57558 16.0821 91.2256 25.3502 -42.432 129.624 63.7446 -70.3645 83.9367 GPRESSAVG: 453480 15.4754 19.9763 99.9119 13.0389 -49.1843 137.978 61.7216 -71.9356 85.3276 TIMING: 453480 CPU: 1372.27, 0.00290237/step Wall: 1372.27, 0.00290237/step, 0.037505 hours remaining, 209.828125 MB of memory in use. ENERGY: 453480 759.9297 2075.1078 2008.6951 107.4532 -206795.7999 18074.9295 133.9574 0.0000 34280.3671 -149355.3600 299.3790 -183635.7271 -149249.9503 299.3740 41.8505 76.2247 557072.2281 17.0268 17.2062 PRESSURE: 453520 -362.846 32.7144 -170.854 -10.8749 -397.07 51.0064 -203.149 -161.873 34.7464 GPRESSURE: 453520 -323.926 30.4087 -166.447 -10.8903 -370.445 71.5776 -196.059 -106.033 75.8368 PRESSAVG: 453520 -67.2151 134.552 -27.1403 110.094 -180.088 156.835 -69.5951 -86.1947 182.095 GPRESSAVG: 453520 -64.1248 128.74 -38.6404 111.135 -180.364 159.919 -69.285 -89.6723 178.519 TIMING: 453520 CPU: 1372.39, 0.00291871/step Wall: 1372.39, 0.00291872/step, 0.0376839 hours remaining, 209.828125 MB of memory in use. ENERGY: 453520 730.5011 2078.6061 1987.3527 117.5074 -206281.1270 17774.5874 134.0300 0.0000 34113.4589 -149345.0834 297.9213 -183458.5423 -149243.0279 297.3726 -241.7232 -206.1779 557887.7112 -21.7360 -21.9900 PRESSURE: 453560 -283.227 154.068 -240.661 114.685 -440.02 21.6264 -171.231 -105.778 131.971 GPRESSURE: 453560 -209.918 41.1827 -116.173 138.143 -409.043 22.4072 -141.753 -137.809 128.821 PRESSAVG: 453560 -57.3266 -5.3365 -102.698 -39.9206 -145.893 67.4448 -84.5418 -108.314 267.009 GPRESSAVG: 453560 -64.1613 -1.03777 -92.2248 -38.4901 -145.946 63.3653 -79.2722 -101.23 273.965 TIMING: 453560 CPU: 1372.51, 0.00295668/step Wall: 1372.51, 0.00295668/step, 0.0381412 hours remaining, 209.828125 MB of memory in use. ENERGY: 453560 752.4828 2100.1248 1981.3996 115.0684 -206247.8816 17722.6659 119.1645 0.0000 34076.7343 -149380.2413 297.6006 -183456.9756 -149288.5671 298.4966 -197.0920 -163.3799 558369.3707 21.2632 21.2859 PRESSURE: 453600 -402.475 -80.3234 81.232 -146.875 -212.295 -232.754 168.173 -261.031 -148.075 GPRESSURE: 453600 -415.179 -108.806 62.6362 -118.572 -190.995 -270.189 85.5567 -154.826 -60.3771 PRESSAVG: 453600 -110.401 -36.1662 -155.039 -99.4392 -174.795 -119.733 -66.0727 -203.503 196.742 GPRESSAVG: 453600 -105.844 -42.3737 -165.221 -99.7163 -174.759 -118.856 -65.5215 -209.085 191.022 TIMING: 453600 CPU: 1372.63, 0.00294549/step Wall: 1372.63, 0.00294549/step, 0.0379641 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: 453600 749.8634 2111.5592 1978.7188 119.5059 -205984.1389 17599.3242 105.6100 0.0000 33985.6295 -149333.9279 296.8050 -183319.5573 -149232.0026 298.3973 -254.2815 -222.1836 559709.2783 -29.4848 -29.8604 PRESSURE: 453640 -21.0078 -57.9964 234.346 -37.0463 -47.277 -161.121 211.412 -72.8258 -108.954 GPRESSURE: 453640 -7.40093 -42.0468 210.161 -47.8266 -1.77986 -170.195 220.317 -109.791 -76.3733 PRESSAVG: 453640 -17.8865 -85.8068 12.7115 -104.869 -36.0722 50.7095 45.3723 91.5492 3.52792 GPRESSAVG: 453640 -24.6866 -75.5184 20.3476 -106.321 -32.1682 55.1651 40.2349 85.7489 5.89194 TIMING: 453640 CPU: 1372.74, 0.00293654/step Wall: 1372.74, 0.00293654/step, 0.0378161 hours remaining, 209.828125 MB of memory in use. ENERGY: 453640 698.2752 2068.5536 1998.3837 124.7301 -206134.5050 17883.9085 107.0486 0.0000 33952.8765 -149300.7289 296.5189 -183253.6053 -149207.7848 297.1086 -59.0795 -28.5180 559505.1270 -16.8103 -16.9876 PRESSURE: 453680 13.9493 -68.8012 189.379 -60.9187 355.22 -37.4212 51.3277 26.2068 -121.383 GPRESSURE: 453680 -17.1783 -25.6735 179.127 -72.5624 439.924 23.2494 13.9863 35.0684 -83.7625 PRESSAVG: 453680 -79.2128 -57.0773 208.454 -47.305 162.669 -105.123 129.261 -27.6127 -88.7594 GPRESSAVG: 453680 -78.792 -63.2561 196.146 -36.1993 160.604 -106.361 138.782 -18.1005 -86.3967 TIMING: 453680 CPU: 1372.86, 0.00291828/step Wall: 1372.86, 0.00291828/step, 0.0375485 hours remaining, 209.828125 MB of memory in use. ENERGY: 453680 722.2861 2148.7385 1969.1080 122.4400 -206470.9861 18020.8228 112.1896 0.0000 34086.8779 -149288.5233 297.6892 -183375.4012 -149187.3039 297.3721 82.5955 112.9945 558888.8904 -1.7676 -1.5282 PRESSURE: 453720 -91.5759 -160.537 24.0724 -156.037 59.4935 17.5244 -87.6985 40.8139 59.6253 GPRESSURE: 453720 -100.401 -173.927 96.0569 -158.352 92.8446 29.8406 -125.074 -64.6107 130.369 PRESSAVG: 453720 45.2681 -137.539 75.1615 -129.232 41.7887 47.1966 -47.3581 94.3664 -90.9532 GPRESSAVG: 453720 48.1446 -138.333 86.781 -135.407 42.9624 47.6358 -57.0617 83.5803 -96.6798 TIMING: 453720 CPU: 1372.98, 0.00293689/step Wall: 1372.98, 0.00293689/step, 0.0377554 hours remaining, 209.828125 MB of memory in use. ENERGY: 453720 751.9974 2081.3353 1975.0109 120.3693 -206690.7234 18058.7546 111.9296 0.0000 34211.8160 -149379.5102 298.7803 -183591.3262 -149293.0937 299.3760 9.1810 40.9374 558748.8432 -1.2988 -1.8576 PRESSURE: 453760 256.168 8.15388 29.3144 -60.1799 240.799 -70.9714 -85.8534 -66.7833 110.631 GPRESSURE: 453760 268.418 -19.5394 -14.9423 -75.9035 298.625 9.38524 50.4741 -129.585 121.806 PRESSAVG: 453760 -52.8737 -52.0676 138.728 -82.5731 117.549 -113.23 18.5114 -92.9613 -49.347 GPRESSAVG: 453760 -50.6851 -52.5292 135.804 -84.2707 116.034 -116.009 19.2759 -88.0086 -49.1946 TIMING: 453760 CPU: 1373.09, 0.00289901/step Wall: 1373.09, 0.00289901/step, 0.0372362 hours remaining, 209.828125 MB of memory in use. ENERGY: 453760 714.2594 2116.8983 1990.4884 109.9730 -206812.3123 18250.0884 119.8305 0.0000 34107.7871 -149402.9872 297.8718 -183510.7743 -149309.0326 298.1473 202.5326 229.6165 557486.2484 5.1095 5.3847 PRESSURE: 453800 301.411 64.1211 0.984716 21.9924 4.7127 -49.3406 -73.7994 -87.9123 210.868 GPRESSURE: 453800 282.595 35.9882 36.7145 64.2665 53.3447 -87.8507 -98.2785 -109.821 270.869 PRESSAVG: 453800 173.325 6.41141 94.1657 -62.3774 46.022 -90.0255 2.02257 -99.3439 -165.938 GPRESSAVG: 453800 172.054 -1.40669 96.384 -56.2925 46.6731 -99.8026 -8.10792 -89.2627 -165.782 TIMING: 453800 CPU: 1373.21, 0.00291449/step Wall: 1373.21, 0.00291449/step, 0.0374027 hours remaining, 209.828125 MB of memory in use. ENERGY: 453800 730.5610 2080.2586 1992.3847 111.2377 -207032.3163 18511.8552 135.1758 0.0000 34047.5054 -149423.3379 297.3453 -183470.8433 -149333.3794 296.6259 172.3308 202.2696 557389.5197 17.8032 17.6485 PRESSURE: 453840 -18.3559 48.7807 57.6146 59.6888 151.815 40.2042 63.9302 -78.6278 -44.3661 GPRESSURE: 453840 28.5401 36.8999 74.8005 79.6294 205.119 97.7169 95.1817 -100.602 -50.2091 PRESSAVG: 453840 -56.878 14.0581 59.2082 10.1378 160.082 -31.5682 25.5331 -114.444 -141.373 GPRESSAVG: 453840 -60.1521 28.1215 53.6336 3.01365 159.617 -29.6647 41.1761 -125.5 -137.286 TIMING: 453840 CPU: 1373.33, 0.00293274/step Wall: 1373.33, 0.00293274/step, 0.0376042 hours remaining, 209.828125 MB of memory in use. ENERGY: 453840 731.9173 2082.5942 1976.2152 116.6209 -206928.0388 18214.9802 129.9708 0.0000 34284.2312 -149391.5090 299.4127 -183675.7402 -149298.4897 297.6484 29.6977 61.1501 556821.7468 -12.7228 -12.6070 PRESSURE: 453880 194.982 -83.2462 -37.3277 -55.3675 187.488 73.0931 -15.1625 -68.8599 55.0356 GPRESSURE: 453880 177.518 -132.779 -105.202 -27.9216 250.885 60.5744 -18.1679 14.0319 106.132 PRESSAVG: 453880 63.2371 11.4602 -24.3471 35.0283 36.268 -4.34865 2.40481 -154.143 -127.484 GPRESSAVG: 453880 69.7206 0.403841 -16.8256 37.6009 35.6796 3.85797 -13.5134 -144.2 -132.918 TIMING: 453880 CPU: 1373.45, 0.00295415/step Wall: 1373.45, 0.00295415/step, 0.0378459 hours remaining, 209.828125 MB of memory in use. ENERGY: 453880 709.0572 2081.1061 1971.6622 114.7233 -206839.2422 18243.4928 113.0120 0.0000 34206.1918 -149399.9967 298.7312 -183606.1886 -149305.0166 298.4665 145.8350 178.1781 556699.9771 -9.3264 -9.1727 PRESSURE: 453920 -248.585 -163.207 -37.6807 -116.645 27.9686 54.929 -3.3322 -32.4013 -12.051 GPRESSURE: 453920 -188.627 -102.067 -45.8947 -41.7554 77.8931 33.5025 -27.7836 13.3767 -21.9136 PRESSAVG: 453920 55.5935 -91.4522 28.8792 -56.556 169.037 77.2083 51.7525 -45.5566 -71.547 GPRESSAVG: 453920 55.4434 -85.6509 24.1953 -55.9299 171.725 70.8378 65.2418 -47.9004 -74.2076 TIMING: 453920 CPU: 1373.56, 0.00295677/step Wall: 1373.56, 0.00295677/step, 0.0378467 hours remaining, 209.828125 MB of memory in use. ENERGY: 453920 730.5761 2072.2545 1958.2168 116.5097 -206367.0256 17917.0409 110.7189 0.0000 34162.6987 -149299.0098 298.3513 -183461.7086 -149199.2160 298.4893 -77.5557 -44.2159 557244.4484 51.0279 50.9871 PRESSURE: 453960 192.463 -218.049 171.679 -156.469 -100.803 42.4214 88.6356 -20.8067 -169.971 GPRESSURE: 453960 202.764 -269.67 216.291 -134.572 -79.2222 55.4343 70.9759 -26.8653 -112.118 PRESSAVG: 453960 21.9521 -119.637 -4.93516 -61.285 10.5372 -17.293 -32.1264 -85.6811 -37.0801 GPRESSAVG: 453960 17.4962 -123.278 -7.85046 -60.9214 13.9667 -8.57039 -28.7221 -97.7466 -37.5027 TIMING: 453960 CPU: 1373.68, 0.0029569/step Wall: 1373.68, 0.0029569/step, 0.0378154 hours remaining, 209.828125 MB of memory in use. ENERGY: 453960 725.2581 2128.6943 1974.9637 121.5659 -206504.5529 17916.0702 107.8990 0.0000 34215.3353 -149314.7664 298.8110 -183530.1017 -149213.6013 299.2902 -26.1038 3.8081 556748.9861 -1.5303 -2.0133 PRESSURE: 454000 75.1081 -129.695 149.545 -65.4418 100.285 -42.7526 96.9726 -107.241 22.9294 GPRESSURE: 454000 123.598 -177.455 219.756 -64.3045 87.7088 -100.762 38.5571 -11.568 96.2577 PRESSAVG: 454000 42.8227 -73.6601 117.682 -14.4188 -52.3489 105.698 50.268 42.0787 3.03458 GPRESSAVG: 454000 40.9628 -71.6349 126.312 -19.723 -57.2667 95.9969 42.6138 47.6738 8.95126 TIMING: 454000 CPU: 1373.8, 0.0029417/step Wall: 1373.8, 0.0029417/step, 0.0375883 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: 454000 726.4612 2016.0109 1982.0583 115.5030 -206344.5120 17826.7835 111.0340 0.0000 34298.8815 -149267.7795 299.5407 -183566.6610 -149166.0299 298.9444 66.1075 102.5216 556502.8910 -2.1639 -2.4509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 454000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 454000 WRITING COORDINATES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 454000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 454040 -110.314 -72.5801 23.1862 -18.9337 53.2845 106.922 -96.1348 109.835 126.635 GPRESSURE: 454040 -88.3258 -136.645 66.5839 48.1189 161.338 56.2015 -129.06 100.682 95.9173 PRESSAVG: 454040 -42.5899 -55.8532 68.0275 5.44121 86.5521 -81.0841 -24.9691 -111.343 76.0354 GPRESSAVG: 454040 -37.3397 -57.4265 59.3136 13.2017 83.1127 -69.0866 -17.0836 -113.962 74.7332 TIMING: 454040 CPU: 1373.96, 0.00401942/step Wall: 1373.96, 0.00401942/step, 0.0513146 hours remaining, 209.953125 MB of memory in use. ENERGY: 454040 748.9913 2085.1739 1993.8892 123.0457 -206267.3427 17765.4205 109.2393 0.0000 34080.7045 -149360.8783 297.6353 -183441.5828 -149267.0396 298.0326 23.2017 56.3099 556840.3230 39.9992 40.1687 PRESSURE: 454080 -27.0147 -70.3751 236.287 -31.4412 175.523 19.4716 79.8895 75.1061 368.316 GPRESSURE: 454080 86.4745 -72.0124 185.715 -46.3172 123.816 140.006 142.424 121.791 396.665 PRESSAVG: 454080 -133.136 -27.185 104.931 23.2712 -60.2221 -48.8985 -40.1066 -14.2028 226.483 GPRESSAVG: 454080 -134.196 -33.6057 113.26 33.1564 -53.3346 -49.4275 -51.8201 -18.8356 221.56 TIMING: 454080 CPU: 1374.08, 0.00296299/step Wall: 1374.08, 0.00296299/step, 0.0377946 hours remaining, 209.953125 MB of memory in use. ENERGY: 454080 715.8467 2064.2273 1962.4174 117.9952 -206599.4587 18086.6066 117.7009 0.0000 34177.6220 -149357.0427 298.4817 -183534.6647 -149253.1067 297.0769 172.2750 202.3184 557134.2366 11.0415 11.3433 PRESSURE: 454120 63.1943 120.186 -113.959 82.7377 -287.203 -211.243 -119.034 -243.055 -141.933 GPRESSURE: 454120 84.5738 43.0814 -44.8848 15.4139 -175.869 -160.649 -107.996 -262.761 -174.858 PRESSAVG: 454120 88.0288 33.0893 125.292 28.2395 -21.4678 -122.207 33.4666 -96.6501 -41.7322 GPRESSAVG: 454120 82.4755 40.8783 133.596 16.7473 -25.0766 -127.454 21.8416 -91.68 -32.5491 TIMING: 454120 CPU: 1374.2, 0.00294471/step Wall: 1374.2, 0.00294471/step, 0.0375288 hours remaining, 209.953125 MB of memory in use. ENERGY: 454120 744.6768 2037.6725 1983.9275 104.2775 -206546.3957 17827.0744 116.8178 0.0000 34346.3504 -149385.5988 299.9552 -183731.9493 -149287.6563 298.5989 -121.9805 -88.7178 557040.8421 8.2763 8.2833 PRESSURE: 454160 66.1542 185.964 36.8264 124.985 -354.014 122.446 102.411 15.2182 68.3991 GPRESSURE: 454160 92.0871 138.583 16.5104 67.1376 -309.701 126.637 72.1621 60.9551 98.5969 PRESSAVG: 454160 11.9842 123.428 -15.0697 73.5471 -53.0633 -9.95842 43.7406 -92.4288 19.4878 GPRESSAVG: 454160 20.4071 126.7 -38.338 68.9742 -54.162 -10.176 56.2795 -88.7992 13.4491 TIMING: 454160 CPU: 1374.31, 0.0028963/step Wall: 1374.31, 0.0028963/step, 0.0368795 hours remaining, 209.953125 MB of memory in use. ENERGY: 454160 737.7498 2064.2995 1988.8779 123.1389 -206294.2389 17766.6978 120.0307 0.0000 34146.1880 -149347.2563 298.2072 -183493.4443 -149246.3477 297.6451 -73.1536 -39.6725 556930.7909 -7.1971 -6.7686 PRESSURE: 454200 -420.022 90.4758 8.38601 20.2044 -523.623 184.577 39.8446 56.1388 -505.922 GPRESSURE: 454200 -353.982 9.27634 77.6843 75.0851 -528.826 210.041 15.289 0.867171 -464.708 PRESSAVG: 454200 12.673 60.0637 -43.0079 -16.1718 -137.591 28.6692 -1.29972 -81.8209 36.1215 GPRESSAVG: 454200 12.3075 52.7582 -32.111 -12.1245 -135.2 38.9857 6.50522 -80.6014 34.6264 TIMING: 454200 CPU: 1374.43, 0.00293846/step Wall: 1374.43, 0.00293846/step, 0.0373838 hours remaining, 209.953125 MB of memory in use. ENERGY: 454200 777.0097 2051.2869 1967.5679 123.9411 -205748.5385 17315.4900 125.2796 0.0000 34017.2452 -149370.7181 297.0811 -183387.9634 -149271.2739 298.0509 -483.1891 -449.1724 557547.6007 -29.5988 -29.4221 PRESSURE: 454240 68.2778 -106.461 48.0839 -154.731 46.999 217.731 15.9653 61.9757 -307.32 GPRESSURE: 454240 73.6389 -118.613 10.5479 -134.538 44.0381 234.635 -3.05502 82.8811 -203.248 PRESSAVG: 454240 69.0148 -13.6212 -42.3435 -50.6789 -15.5914 167.601 -45.9075 11.4172 -46.7547 GPRESSAVG: 454240 67.7445 -17.6843 -44.6508 -41.738 -16.1256 163.627 -52.863 7.79652 -44.2426 TIMING: 454240 CPU: 1374.55, 0.00293652/step Wall: 1374.55, 0.00293652/step, 0.0373264 hours remaining, 209.953125 MB of memory in use. ENERGY: 454240 723.4953 2066.5273 1971.9934 120.3818 -206090.2448 17836.2059 105.2528 0.0000 33918.9833 -149347.4050 296.2229 -183266.3883 -149248.6716 297.5702 -64.0144 -28.5236 557390.9570 2.2229 2.4588 PRESSURE: 454280 5.14194 15.8143 -40.8327 -19.3789 33.839 -88.0976 -163.17 -180.946 -116.525 GPRESSURE: 454280 80.6186 83.5615 -81.7764 -87.1362 70.6911 -38.4432 -71.9372 -166.665 -123.5 PRESSAVG: 454280 60.3065 35.1522 -7.80643 -13.3297 71.5511 117.193 -86.954 3.65405 -82.919 GPRESSAVG: 454280 58.96 37.8853 -10.1261 -18.7147 73.9114 115.23 -87.3055 5.68223 -81.8386 TIMING: 454280 CPU: 1374.66, 0.00293606/step Wall: 1374.66, 0.00293606/step, 0.0372879 hours remaining, 209.953125 MB of memory in use. ENERGY: 454280 754.0899 2046.8564 1965.0203 124.7764 -206596.6552 17954.9257 106.0489 0.0000 34219.2331 -149425.7046 298.8451 -183644.9377 -149327.9059 297.5143 -25.8480 9.2699 557165.6753 16.3129 17.0110 PRESSURE: 454320 136.052 57.5359 105.728 50.4401 58.1407 58.3272 -9.04398 62.0695 -105.55 GPRESSURE: 454320 110.874 97.4037 101.698 6.30727 116.813 70.7909 -52.5018 38.2866 -32.7632 PRESSAVG: 454320 85.0368 -139.144 66.8622 -158.098 -45.8712 -22.4111 -53.7953 -58.4353 -66.2309 GPRESSAVG: 454320 82.7346 -127.959 74.9713 -164.21 -48.3544 -32.2188 -60.8188 -57.0084 -62.5831 TIMING: 454320 CPU: 1374.78, 0.00292618/step Wall: 1374.78, 0.00292618/step, 0.0371299 hours remaining, 209.953125 MB of memory in use. ENERGY: 454320 691.2590 2111.2386 1973.4142 109.9784 -206553.0693 18085.1456 111.1490 0.0000 34013.9913 -149456.8930 297.0526 -183470.8843 -149364.1464 297.7451 29.5475 64.9744 557804.5918 -9.0218 -9.4010 PRESSURE: 454360 -31.9792 -143.217 274.95 -149.619 -265.547 -34.8974 190.378 2.58701 16.3784 GPRESSURE: 454360 -70.6107 -175.342 183.944 -137.822 -198.287 -82.5812 209.464 36.2009 75.4449 PRESSAVG: 454360 -82.0907 5.42948 119.962 -0.0250911 -77.3296 -22.5655 16.7605 1.43371 124.843 GPRESSAVG: 454360 -82.6459 1.98822 109.34 5.33815 -75.193 -23.8782 30.8446 0.369256 121.546 TIMING: 454360 CPU: 1374.9, 0.00295832/step Wall: 1374.9, 0.00295832/step, 0.0375049 hours remaining, 209.953125 MB of memory in use. ENERGY: 454360 702.0167 2090.7413 1952.6555 121.0339 -206075.3822 17660.7009 113.0983 0.0000 34084.8207 -149350.3150 297.6712 -183435.1357 -149248.1164 297.9704 -93.7159 -64.4844 558541.3387 -11.5258 -12.0976 PRESSURE: 454400 13.9391 -6.93819 -6.80173 -29.2653 -114.612 94.5894 11.4877 54.5355 -25.979 GPRESSURE: 454400 44.371 43.7319 12.4838 2.66834 -143.148 147.24 54.7441 57.0946 72.5381 PRESSAVG: 454400 -146.181 -67.937 91.2498 -67.8031 -48.0612 75.1569 47.7947 88.512 87.8306 GPRESSAVG: 454400 -142.519 -62.6355 92.9018 -75.4442 -52.1244 71.8588 38.7953 89.5517 88.428 TIMING: 454400 CPU: 1375.02, 0.00289888/step Wall: 1375.02, 0.00289888/step, 0.0367191 hours remaining, 209.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 454400 740.9364 2075.9360 1951.5065 118.2822 -206083.3165 17668.5587 116.1545 0.0000 34087.9576 -149323.9847 297.6986 -183411.9422 -149222.8304 297.6747 -42.2173 -8.7462 557850.8063 -35.4707 -35.4053 PRESSURE: 454440 -114.547 46.5404 -102.688 -7.92023 74.4866 5.01587 -26.3344 -26.6148 85.438 GPRESSURE: 454440 -97.3106 35.7522 -206.633 103.111 115.518 -39.8457 1.72786 1.90735 117.886 PRESSAVG: 454440 -61.1744 40.715 -80.0638 0.390577 23.7093 74.3654 -28.7737 27.2881 93.1839 GPRESSAVG: 454440 -56.3492 37.8718 -73.4141 -0.379532 18.6315 88.054 -22.879 25.4688 92.4139 TIMING: 454440 CPU: 1375.13, 0.00296638/step Wall: 1375.13, 0.00296638/step, 0.0375412 hours remaining, 209.953125 MB of memory in use. ENERGY: 454440 733.9653 2060.6837 1959.3009 119.1029 -206300.3606 17825.2416 111.4429 0.0000 34224.1479 -149266.4753 298.8880 -183490.6233 -149172.0169 297.9828 15.1260 45.3645 558078.9852 18.5729 18.2320 PRESSURE: 454480 -140.299 46.7849 20.9481 -19.1128 2.05352 -54.3564 104.84 -99.2366 -86.4294 GPRESSURE: 454480 -80.3952 37.9157 5.74996 -38.827 18.3328 -62.0486 76.6423 -141.813 -60.3228 PRESSAVG: 454480 -75.1747 87.5359 -111.898 25.071 53.6187 84.1631 -27.6545 59.0586 26.6578 GPRESSAVG: 454480 -81.1754 81.2899 -114.764 29.7779 57.918 79.3672 -26.2033 56.8762 28.7309 TIMING: 454480 CPU: 1375.25, 0.0029099/step Wall: 1375.25, 0.0029099/step, 0.0367941 hours remaining, 209.953125 MB of memory in use. ENERGY: 454480 781.6419 2050.1971 1953.1896 107.3097 -206434.7960 17862.9697 104.1526 0.0000 34274.2566 -149301.0786 299.3256 -183575.3352 -149199.4211 298.9291 -74.8916 -40.7951 557251.8740 1.7006 1.8245 PRESSURE: 454520 172.127 -94.8589 -8.44039 -189.998 292.755 9.32719 16.4538 -2.71533 -329.916 GPRESSURE: 454520 188.009 -67.0281 -50.3467 -206.954 359.681 24.9995 112.41 58.4016 -317.268 PRESSAVG: 454520 57.7908 -38.3143 -35.1525 -123.228 9.77727 -4.50898 34.2511 -40.3543 -166.565 GPRESSAVG: 454520 52.3372 -30.9462 -38.5747 -126.278 14.3352 -10.2088 29.8936 -35.0491 -166.508 TIMING: 454520 CPU: 1375.37, 0.00289801/step Wall: 1375.37, 0.00289802/step, 0.0366116 hours remaining, 209.953125 MB of memory in use. ENERGY: 454520 727.2248 2103.1006 1956.3100 114.2520 -206746.6620 18085.6007 106.6896 0.0000 34319.7053 -149333.7790 299.7225 -183653.4843 -149244.6948 298.7114 44.9887 76.8075 556518.2249 -32.9989 -33.2784 PRESSURE: 454560 -2.90505 74.004 91.6439 7.63981 165.763 200.1 83.3594 220.983 -240.574 GPRESSURE: 454560 85.0854 83.397 94.8131 37.132 154.177 292.864 95.5474 185.784 -226.655 PRESSAVG: 454560 119.726 48.9345 53.8866 -30.0707 40.9986 96.1944 50.2316 90.4239 -188.41 GPRESSAVG: 454560 129.85 49.4733 60.0299 -32.7022 37.5089 91.5848 52.6372 88.3457 -194.764 TIMING: 454560 CPU: 1375.48, 0.00292691/step Wall: 1375.48, 0.00292691/step, 0.0369441 hours remaining, 209.953125 MB of memory in use. ENERGY: 454560 719.0648 1991.6592 2007.8194 114.7999 -206801.0291 18043.7875 120.8645 0.0000 34460.1568 -149342.8772 300.9491 -183803.0339 -149244.6320 299.3995 -25.9053 4.2023 556504.4929 -9.2286 -9.1348 PRESSURE: 454600 34.8239 34.2463 -3.25301 19.1744 1.74654 81.7467 43.7131 39.2318 -159.012 GPRESSURE: 454600 74.4743 63.8335 -44.7643 101.155 -9.89631 54.2056 71.0911 103.999 -99.6512 PRESSAVG: 454600 130.371 55.8822 54.5002 10.0676 41.443 30.6814 63.5569 32.6865 -250.143 GPRESSAVG: 454600 128.346 53.06 55.3366 19.0936 42.7538 37.5895 60.343 34.438 -248.992 TIMING: 454600 CPU: 1375.6, 0.00288536/step Wall: 1375.6, 0.00288536/step, 0.0363877 hours remaining, 209.953125 MB of memory in use. ENERGY: 454600 762.0600 2058.8821 1985.4357 112.3832 -206644.9382 17976.9517 127.5123 0.0000 34335.7671 -149285.9460 299.8628 -183621.7131 -149189.8080 299.1854 -40.8138 -11.6911 556805.1562 -26.1095 -25.9642 PRESSURE: 454640 -120.907 -179.269 91.6917 -175.721 -267.302 85.1148 141.007 78.4784 57.1054 GPRESSURE: 454640 -3.95299 -133.368 28.8138 -172.983 -312.699 15.5896 163.092 116.028 91.779 PRESSAVG: 454640 33.0817 -38.5603 -14.104 -39.1093 -11.5414 97.6833 23.4715 60.1448 -27.4189 GPRESSAVG: 454640 26.443 -38.6747 -16.4524 -41.2311 -10.5414 95.686 18.5715 68.3436 -20.2325 TIMING: 454640 CPU: 1375.72, 0.00289056/step Wall: 1375.72, 0.00289056/step, 0.0364211 hours remaining, 209.953125 MB of memory in use. ENERGY: 454640 747.6875 2054.8305 1973.6006 122.2155 -206441.4960 17912.3374 126.8032 0.0000 34201.2991 -149302.7221 298.6885 -183504.0212 -149204.5304 298.8777 -110.3680 -74.9575 557029.8148 -1.9595 -1.4436 PRESSURE: 454680 -409.825 -243.472 -52.4917 -178.213 1.30023 -14.1044 78.9194 5.67784 35.5569 GPRESSURE: 454680 -320.881 -222.568 -30.4768 -251.85 0.554582 -78.3176 81.8401 4.4178 42.4989 PRESSAVG: 454680 -97.8328 -111.969 -64.0323 -76.3421 16.9677 73.1214 38.6133 71.5594 30.1118 GPRESSAVG: 454680 -88.9258 -121.105 -56.9323 -77.6007 14.2599 83.7107 40.4112 63.2586 24.8127 TIMING: 454680 CPU: 1375.83, 0.002934/step Wall: 1375.83, 0.002934/step, 0.0369358 hours remaining, 209.953125 MB of memory in use. ENERGY: 454680 732.9775 2047.5306 2009.6709 126.3756 -206087.7381 17680.3318 113.9711 0.0000 34148.5918 -149228.2889 298.2281 -183376.8807 -149125.7656 298.3297 -124.3226 -92.6090 556759.8687 -16.9178 -16.6177 PRESSURE: 454720 -83.4412 -70.7899 146.237 26.7227 88.0581 -68.9516 165.887 25.6962 -24.129 GPRESSURE: 454720 -29.3964 -33.7356 218.56 -15.1404 83.4378 19.2213 166.968 -55.1203 15.3074 PRESSAVG: 454720 -104.505 -77.499 -0.492142 7.59419 63.8029 -39.8602 72.6421 25.4351 -59.0178 GPRESSAVG: 454720 -107.734 -65.8002 -5.53794 10.2401 67.893 -44.1896 77.5105 19.7307 -59.8215 TIMING: 454720 CPU: 1375.95, 0.00290483/step Wall: 1375.95, 0.00290483/step, 0.0365363 hours remaining, 209.953125 MB of memory in use. ENERGY: 454720 710.3427 2098.7235 1966.3908 128.4393 -206393.3985 17989.3198 111.4792 0.0000 34149.0400 -149239.6632 298.2321 -183388.7032 -149139.3062 299.1641 -6.5040 23.1163 557497.5720 -33.2401 -33.2208 PRESSURE: 454760 -34.6437 36.4776 88.2148 148.336 75.6117 -4.61446 93.2455 84.4502 -176.205 GPRESSURE: 454760 29.8564 -77.6591 94.3822 82.6159 105.693 -18.6776 63.5871 116.778 -175.289 PRESSAVG: 454760 -68.1281 -34.188 178.116 72.499 -8.08584 -68.9674 176.538 27.4277 -12.4637 GPRESSAVG: 454760 -70.0141 -44.6298 180.089 69.7932 -3.35643 -74.0425 169.629 28.7686 -16.8024 TIMING: 454760 CPU: 1376.06, 0.00290197/step Wall: 1376.06, 0.00290197/step, 0.0364681 hours remaining, 209.953125 MB of memory in use. ENERGY: 454760 738.2421 2078.4362 1966.8637 131.5652 -206277.8719 17947.7656 124.0730 0.0000 34018.9683 -149271.9578 297.0961 -183290.9261 -149175.1259 297.8361 -45.0791 -13.2464 557453.6022 -29.5592 -30.0576 PRESSURE: 454800 -109.314 -83.0655 -52.6132 52.1572 -235.73 37.3347 9.30297 146.329 53.9429 GPRESSURE: 454800 -85.2158 -91.4243 -115.229 86.4094 -183.255 19.9703 -21.27 127.716 82.6565 PRESSAVG: 454800 -16.7834 -81.0449 -9.49165 55.6543 180.128 -29.3686 29.3788 71.9181 17.6912 GPRESSAVG: 454800 -14.9023 -77.3296 -17.5972 54.0663 172.779 -16.389 36.1268 67.4581 22.0329 TIMING: 454800 CPU: 1376.18, 0.00289338/step Wall: 1376.18, 0.00289338/step, 0.036328 hours remaining, 209.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 454800 755.3955 2059.2226 1974.9003 129.8413 -206305.4412 17875.5096 123.5747 0.0000 34115.3681 -149271.6290 297.9380 -183386.9970 -149170.8347 298.5764 -97.0337 -61.9381 558118.6730 60.3453 59.9699 PRESSURE: 454840 125.908 -36.6566 117.199 47.6766 -171.762 18.4839 191.725 84.5382 -188.638 GPRESSURE: 454840 152.363 -51.2453 175.298 -6.21731 -160.694 16.4105 58.4622 19.2549 -139.962 PRESSAVG: 454840 -209.077 -70.9208 -33.2284 33.9635 57.674 30.0829 45.3346 134.985 31.7938 GPRESSAVG: 454840 -209.502 -72.7008 -26.4263 34.6993 57.7253 22.216 37.2429 138.838 31.6847 TIMING: 454840 CPU: 1376.3, 0.00290082/step Wall: 1376.3, 0.00290082/step, 0.0363892 hours remaining, 209.953125 MB of memory in use. ENERGY: 454840 704.3978 2082.8018 1991.7949 124.7906 -206183.2204 17722.6999 109.6234 0.0000 34256.3958 -149190.7162 299.1696 -183447.1119 -149093.8705 298.6100 -78.1637 -49.4310 557907.7704 -39.8698 -40.0305 PRESSURE: 454880 -311.814 95.6632 -33.3535 123.854 125.412 302.118 72.3689 315.19 16.9804 GPRESSURE: 454880 -279.809 56.6787 -65.0695 276.874 147.749 244.441 67.3462 316.864 48.1691 PRESSAVG: 454880 -63.4232 33.6193 29.1976 92.2155 86.1847 57.8934 134.012 92.6962 11.1734 GPRESSAVG: 454880 -64.3514 38.5329 31.198 84.763 88.7016 54.8644 138.53 92.5869 10.8237 TIMING: 454880 CPU: 1376.41, 0.00290037/step Wall: 1376.41, 0.00290037/step, 0.0363512 hours remaining, 209.953125 MB of memory in use. ENERGY: 454880 740.1738 2089.5954 1989.8164 141.8052 -206147.2170 17751.8932 112.8406 0.0000 34125.7950 -149195.2974 298.0291 -183321.0924 -149098.4788 298.0457 -56.4739 -27.9637 557126.9148 11.3116 11.7247 PRESSURE: 454920 -316.513 116.064 -241.118 112.954 123.194 16.4041 -101.481 -49.7946 272.423 GPRESSURE: 454920 -202.889 43.5354 -254.141 161.964 103.553 -9.72533 -139.95 -52.2316 287.435 PRESSAVG: 454920 -246.434 130.792 -97.8186 134.065 141.114 121.382 14.6521 97.9769 182.681 GPRESSAVG: 454920 -247.249 122.647 -98.1322 140.836 140.226 126.476 15.6301 99.8178 185.241 TIMING: 454920 CPU: 1376.53, 0.00290391/step Wall: 1376.53, 0.00290391/step, 0.0363634 hours remaining, 209.953125 MB of memory in use. ENERGY: 454920 724.9098 2111.2840 1970.5197 125.1771 -206640.6737 17934.5187 105.8948 0.0000 34437.0580 -149231.3115 300.7474 -183668.3696 -149137.3428 299.4564 26.3680 62.6999 557252.4847 25.7867 26.0725 PRESSURE: 454960 -213.823 43.7973 -118.011 70.2305 -29.9589 66.8957 29.2271 -76.02 -292.55 GPRESSURE: 454960 -119.946 40.4629 -71.1611 -17.1511 -52.0302 56.9419 100.914 -88.6302 -273.158 PRESSAVG: 454960 -72.1064 66.1381 -194.089 70.5437 3.70037 66.6244 -33.0829 -35.605 -54.0011 GPRESSAVG: 454960 -66.5269 70.7757 -193.896 68.915 -2.32691 73.6112 -29.4849 -40.6596 -53.4332 TIMING: 454960 CPU: 1376.64, 0.00289577/step Wall: 1376.64, 0.00289577/step, 0.0362293 hours remaining, 209.953125 MB of memory in use. ENERGY: 454960 769.0011 2048.8584 1988.3331 107.2928 -206252.8816 17798.6752 120.6659 0.0000 34193.0620 -149226.9931 298.6165 -183420.0551 -149132.3177 298.4881 -178.7774 -148.3781 557557.0477 -40.8024 -40.7623 PRESSURE: 455000 -240.297 23.9375 -175.457 19.3198 -201.549 180.213 -33.9938 102.132 -101.385 GPRESSURE: 455000 -185.392 19.5651 -161.291 57.4726 -186.182 169.357 -82.9445 180.854 -78.7289 PRESSAVG: 455000 -130.5 79.3859 -197.2 94.5689 -35.9042 146.994 -48.5232 36.1442 -28.166 GPRESSAVG: 455000 -136.822 77.0152 -200.768 87.2309 -27.3361 145.548 -52.1775 38.9611 -28.8887 TIMING: 455000 CPU: 1376.76, 0.00293227/step Wall: 1376.76, 0.00293226/step, 0.0366533 hours remaining, 209.953125 MB of memory in use. ENERGY: 455000 774.2485 2026.8330 1974.0015 125.9791 -206301.1208 17838.1668 130.8189 0.0000 34245.6863 -149185.3866 299.0761 -183431.0730 -149086.5852 298.7535 -181.0772 -150.1008 558252.1893 -64.8568 -64.3488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 455000 WRITING COORDINATES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 455040 214.105 17.1542 -234.869 -1.88965 -21.3419 -19.2334 -189.955 20.5572 -17.367 GPRESSURE: 455040 202.19 54.085 -295.097 -117.498 14.1915 -34.63 -128.476 64.3352 51.0644 PRESSAVG: 455040 82.0576 16.4945 -250.714 4.55376 66.9415 11.7662 -155.392 -11.4705 13.2667 GPRESSAVG: 455040 84.4284 17.4764 -251.927 4.13511 63.0722 14.0977 -148.504 -14.8528 13.1987 TIMING: 455040 CPU: 1376.9, 0.00338427/step Wall: 1376.9, 0.00338427/step, 0.0422657 hours remaining, 209.953125 MB of memory in use. ENERGY: 455040 755.1683 2137.1575 1984.5743 114.8614 -206728.8905 18177.7365 122.5873 0.0000 34316.3629 -149120.4423 299.6933 -183436.8051 -149025.0670 299.8547 58.4652 89.1485 557092.7399 54.0886 53.5664 PRESSURE: 455080 189.647 52.3491 111.37 59.2232 -258.983 3.24927 14.2619 59.7904 -374.178 GPRESSURE: 455080 219.67 69.1207 89.421 68.2264 -190.974 -9.7537 106.998 104.695 -366.275 PRESSAVG: 455080 92.6654 57.9286 42.5115 47.1713 -109.397 -5.35471 29.8638 45.5855 -166.444 GPRESSAVG: 455080 88.9494 59.6477 40.9912 56.9542 -106.357 -22.2934 22.2069 64.4995 -165.092 TIMING: 455080 CPU: 1377.01, 0.00289823/step Wall: 1377.01, 0.00289823/step, 0.0361635 hours remaining, 209.953125 MB of memory in use. ENERGY: 455080 750.4663 2051.3089 1976.1137 121.1146 -206434.8976 17949.2210 109.7000 0.0000 34340.8536 -149136.1195 299.9072 -183476.9732 -149036.7316 298.8259 -147.8377 -112.5266 557069.7359 -61.0584 -60.8331 PRESSURE: 455120 317.043 -25.3018 127.142 -16.3665 172.933 -20.4764 -44.7464 -53.7802 75.8487 GPRESSURE: 455120 278.071 43.9924 144.102 -68.378 267.237 -11.8865 79.4345 41.1242 125.038 PRESSAVG: 455120 245.438 16.9628 131.6 32.5764 -25.76 -99.3379 -33.9602 -81.1129 1.55121 GPRESSAVG: 455120 247.921 21.8888 137.652 27.8881 -27.1411 -96.411 -25.3441 -87.1308 0.342895 TIMING: 455120 CPU: 1377.13, 0.00288444/step Wall: 1377.13, 0.00288444/step, 0.0359594 hours remaining, 209.953125 MB of memory in use. ENERGY: 455120 750.7746 2053.9408 1995.7076 119.3844 -206543.3225 18213.6525 113.4081 0.0000 34136.6534 -149159.8012 298.1239 -183296.4546 -149060.9641 299.6786 188.6081 223.4488 555972.0694 73.7431 73.7074 PRESSURE: 455160 -45.6297 152.139 70.6585 89.0604 -68.9129 7.35551 -11.4002 -22.7496 -65.3905 GPRESSURE: 455160 -47.4682 115.947 28.6232 97.1148 19.7802 -62.5004 24.9415 -78.3685 -40.8093 PRESSAVG: 455160 5.18813 109.117 83.2719 65.3287 58.5239 83.0714 -39.4561 58.006 -38.1582 GPRESSAVG: 455160 6.81951 100.02 68.1568 69.8118 60.6235 79.5806 -45.2907 54.4641 -42.4049 TIMING: 455160 CPU: 1377.25, 0.00291811/step Wall: 1377.25, 0.00291811/step, 0.0363467 hours remaining, 209.953125 MB of memory in use. ENERGY: 455160 733.4943 2056.9802 1999.1740 118.3463 -206055.2882 17683.4799 108.3376 0.0000 34220.2871 -149135.1889 298.8543 -183355.4759 -149040.2357 298.3516 -59.9777 -22.8324 556755.2078 8.5179 8.3460 PRESSURE: 455200 -88.4267 350.614 58.5346 273.568 244.614 47.1109 91.3304 14.4834 -152.584 GPRESSURE: 455200 -40.704 338.415 134.281 267.293 258.248 77.8693 63.3797 30.6916 -115.93 PRESSAVG: 455200 -53.7865 110.766 64.5623 49.5335 186.484 -61.8375 51.3162 -100.278 -120.887 GPRESSAVG: 455200 -57.2376 109.89 79.2934 52.7793 186.65 -55.7676 43.2781 -95.2552 -118.321 TIMING: 455200 CPU: 1377.36, 0.002887/step Wall: 1377.36, 0.002887/step, 0.0359271 hours remaining, 209.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 455200 757.4772 2155.7108 1966.5560 101.1438 -205848.8322 17607.9290 111.5447 0.0000 34103.3446 -149045.1262 297.8330 -183148.4708 -148952.3830 297.8413 1.2009 33.8714 556453.2386 3.9368 3.6972 PRESSURE: 455240 -30.348 20.0085 -189.466 -37.0086 75.1694 106.069 -124.036 74.1948 5.29983 GPRESSURE: 455240 -21.9605 78.1858 -123.424 -57.095 137.787 146.154 -186.938 33.1521 34.0763 PRESSAVG: 455240 -63.9593 141.943 -23.823 66.3306 55.9229 119.415 25.1232 68.9283 -4.77336 GPRESSAVG: 455240 -64.4171 156.657 -19.4854 52.6367 50.0004 125.058 31.4283 58.2207 2.26999 TIMING: 455240 CPU: 1377.48, 0.00290065/step Wall: 1377.48, 0.00290065/step, 0.0360648 hours remaining, 209.953125 MB of memory in use. ENERGY: 455240 744.3179 2091.3189 1980.1277 121.3609 -206002.8913 17590.0354 102.5373 0.0000 34298.9254 -149074.2678 299.5410 -183373.1932 -148978.4475 298.3312 16.7071 49.9675 556016.0569 -4.2699 -4.0489 PRESSURE: 455280 -148.493 -39.5337 -137.133 -48.4709 90.2206 29.6444 -40.7248 84.0718 -49.0773 GPRESSURE: 455280 -129.295 77.4925 -98.9785 -116.913 105.402 71.701 -56.1814 31.631 12.9931 PRESSAVG: 455280 120.736 84.5456 -107.4 47.043 164.886 110.248 -35.1281 123.87 -158.697 GPRESSAVG: 455280 124.372 68.111 -115.331 65.1745 165.177 102.52 -40.3739 127.182 -162.864 TIMING: 455280 CPU: 1377.59, 0.00291223/step Wall: 1377.59, 0.00291223/step, 0.0361764 hours remaining, 209.953125 MB of memory in use. ENERGY: 455280 737.6308 2072.1249 1991.1132 123.1888 -206237.6052 17811.0815 113.8132 0.0000 34314.8724 -149073.7803 299.6803 -183388.6527 -148980.7229 299.9921 -35.7831 -3.6335 556612.5067 42.3084 42.2281 PRESSURE: 455320 -49.3557 11.2277 5.31525 24.0779 -35.5451 198.255 171.899 319.218 105.957 GPRESSURE: 455320 -5.95212 -14.7402 -39.111 17.1182 -23.7683 183.257 153.995 375.131 141.616 PRESSAVG: 455320 -95.6596 -27.0248 -146.284 -19.4909 -50.6474 57.4281 6.15371 162.742 60.1022 GPRESSAVG: 455320 -93.3309 -25.1628 -142.149 -18.249 -48.7786 67.2785 5.05325 160.818 54.8236 TIMING: 455320 CPU: 1377.71, 0.00290603/step Wall: 1377.71, 0.00290602/step, 0.036067 hours remaining, 209.953125 MB of memory in use. ENERGY: 455320 688.6016 2103.5025 1960.7805 117.8239 -205760.1131 17609.3994 117.6030 0.0000 34063.1943 -149099.2079 297.4823 -183162.4022 -149002.3873 298.8062 7.0187 37.2986 556560.6498 -28.7349 -29.0953 PRESSURE: 455360 -102.175 -151.86 -100.116 -138.983 -188.842 121.051 -42.6528 190.642 29.4737 GPRESSURE: 455360 -63.0988 -129.719 -117.314 -200.897 -143.608 127.142 -82.5865 227.466 49.503 PRESSAVG: 455360 -20.4714 -118.95 -111.83 -100.296 104.552 88.6099 5.39105 169.848 17.1319 GPRESSAVG: 455360 -21.9305 -111.771 -117.94 -109.468 107.322 87.2094 5.68673 174.352 16.3798 TIMING: 455360 CPU: 1377.83, 0.00291766/step Wall: 1377.83, 0.00291766/step, 0.036179 hours remaining, 209.953125 MB of memory in use. ENERGY: 455360 743.7825 2066.1380 1985.6319 96.8697 -205790.1470 17645.3211 121.4364 0.0000 34091.9821 -149038.9853 297.7338 -183130.9674 -148934.5778 299.0220 -87.1811 -52.4011 556200.6202 33.7375 33.9239 PRESSURE: 455400 21.1993 28.2939 -79.0086 -19.8282 -98.5459 113.226 -20.8878 116.106 6.9245 GPRESSURE: 455400 55.2561 91.007 -49.9076 8.91526 -50.6649 155.12 -34.4894 98.3427 34.4549 PRESSAVG: 455400 25.1824 -111.869 -51.788 -129.125 -74.659 64.8699 -1.72783 110.449 -44.9983 GPRESSAVG: 455400 25.31 -116.404 -48.5687 -126.896 -76.7104 52.9371 6.63512 120.684 -41.7295 TIMING: 455400 CPU: 1377.94, 0.00292076/step Wall: 1377.94, 0.00292076/step, 0.036185 hours remaining, 209.953125 MB of memory in use. ENERGY: 455400 711.9184 2044.0689 1967.3815 124.2047 -205809.0396 17636.4693 116.2364 0.0000 34140.9565 -149067.8038 298.1615 -183208.7603 -148974.0697 299.1245 -23.4740 13.0154 555403.3201 -31.4916 -31.0433 PRESSURE: 455440 287.117 -0.111042 74.8192 -106.95 18.6254 128.429 149.157 99.5385 202.275 GPRESSURE: 455440 329.923 -70.3314 80.9072 -107.846 81.0048 -10.2435 138.305 88.6859 206.542 PRESSAVG: 455440 52.0179 71.3385 -116.104 -6.57884 -71.6409 155.489 -63.8056 127.541 151.161 GPRESSAVG: 455440 53.2809 75.8264 -111.494 -9.71588 -68.4193 157.337 -58.4232 116.616 147.507 TIMING: 455440 CPU: 1378.06, 0.00289583/step Wall: 1378.06, 0.00289583/step, 0.0358439 hours remaining, 209.953125 MB of memory in use. ENERGY: 455440 719.5708 2079.2482 1978.5483 116.0687 -206107.0119 17713.9083 124.7561 0.0000 34255.6046 -149119.3068 299.1627 -183374.9114 -149021.0746 298.4693 169.3390 205.8233 555780.1546 43.8461 44.1229 PRESSURE: 455480 -175.499 110.748 -239.595 -15.5991 -59.2508 123.017 -83.1993 72.2377 -121.334 GPRESSURE: 455480 -164.245 99.4158 -229.109 25.4665 -39.7571 135.499 -74.9855 70.0546 -56.3729 PRESSAVG: 455480 -87.5543 69.2463 -98.4456 -51.8583 -6.29505 7.83276 27.0812 -33.9811 -52.1931 GPRESSAVG: 455480 -84.5338 63.4771 -90.1021 -53.9443 -6.35729 20.9324 5.69143 -42.4429 -54.547 TIMING: 455480 CPU: 1378.18, 0.00291671/step Wall: 1378.18, 0.00291671/step, 0.03607 hours remaining, 209.953125 MB of memory in use. ENERGY: 455480 733.8860 2060.0407 1986.7618 119.2441 -206114.9696 17718.5737 131.8663 0.0000 34249.6045 -149114.9925 299.1103 -183364.5971 -149013.0976 298.8083 -118.6947 -86.7916 556214.8686 -48.6808 -48.4794 PRESSURE: 455520 40.6654 175.477 -182.897 128.043 169.856 -67.9666 -134.249 -124 -158.851 GPRESSURE: 455520 134.85 236.865 -107.757 136.445 159.997 0.436121 -265.992 -39.1126 -141.428 PRESSAVG: 455520 59.1613 23.644 -67.6678 -59.3745 1.60543 49.2904 42.7116 -5.03413 0.807122 GPRESSAVG: 455520 51.5561 32.667 -74.697 -61.7538 2.32072 46.972 48.9384 3.0426 7.95608 TIMING: 455520 CPU: 1378.29, 0.00297795/step Wall: 1378.29, 0.00297795/step, 0.0367943 hours remaining, 209.953125 MB of memory in use. ENERGY: 455520 728.1137 2086.9538 1984.6833 104.6129 -206199.1852 17778.0966 116.0954 0.0000 34228.5344 -149172.0950 298.9263 -183400.6294 -149075.1569 298.4116 17.2232 51.1395 555522.1303 20.5246 20.6110 PRESSURE: 455560 -266.515 49.8317 141.062 44.9966 -244.467 89.3826 135.841 11.4279 135.69 GPRESSURE: 455560 -196.902 25.6585 121.934 39.2638 -233.629 67.5331 116.664 9.24269 155.655 PRESSAVG: 455560 29.4137 53.3908 -54.2709 30.3268 103.551 15.974 -20.4867 -53.9702 25.0307 GPRESSAVG: 455560 34.2238 38.6539 -56.8729 39.5075 102.533 2.97026 -11.748 -47.7524 21.7467 TIMING: 455560 CPU: 1378.41, 0.00292471/step Wall: 1378.41, 0.00292471/step, 0.0361039 hours remaining, 209.953125 MB of memory in use. ENERGY: 455560 758.7513 2075.3636 1960.3144 112.7062 -205862.3521 17521.6611 122.5544 0.0000 34220.4589 -149090.5423 298.8558 -183311.0012 -148992.5346 298.7977 -125.0972 -91.6253 555137.5674 52.6651 52.8346 PRESSURE: 455600 -234.406 157.075 63.1779 174.808 -234.904 28.7643 40.28 -69.9577 -312.704 GPRESSURE: 455600 -240.383 177.804 111.758 116.358 -156.308 13.9746 -23.2048 -15.2732 -285.13 PRESSAVG: 455600 18.9894 21.322 2.52131 30.2583 59.1451 43.7605 -22.4896 -49.1898 -102.393 GPRESSAVG: 455600 10.6898 26.6616 7.72053 23.2676 64.3645 46.9239 -32.4054 -46.5485 -98.8756 TIMING: 455600 CPU: 1378.53, 0.00290814/step Wall: 1378.53, 0.00290814/step, 0.035867 hours remaining, 209.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 455600 799.0751 2037.1211 1961.1678 116.3733 -205901.7430 17396.6603 115.0746 0.0000 34448.3422 -149027.9285 300.8459 -183476.2707 -148935.9616 299.0188 -260.6713 -227.2736 554657.3990 -8.0861 -7.9405 PRESSURE: 455640 -356.119 88.2567 -95.0997 31.3091 -59.6851 154.528 -80.7759 25.2317 43.618 GPRESSURE: 455640 -263.792 -12.2988 -66.7674 37.0448 -20.5112 114.117 -27.9834 12.1236 13.5699 PRESSAVG: 455640 -60.9204 91.6307 -33.9932 65.0477 199.651 92.4012 -47.9375 3.41308 -156.541 GPRESSAVG: 455640 -51.6581 84.4643 -35.7996 69.0002 195.915 94.787 -45.1187 -5.96066 -162.495 TIMING: 455640 CPU: 1378.65, 0.00293003/step Wall: 1378.65, 0.00293003/step, 0.0361045 hours remaining, 209.953125 MB of memory in use. ENERGY: 455640 730.3134 2068.0961 1950.0078 119.6673 -205767.3803 17566.4592 116.3413 0.0000 34158.8972 -149057.5980 298.3181 -183216.4953 -148961.8383 299.6519 -124.0621 -90.2444 554687.9034 -5.9369 -6.0796 PRESSURE: 455680 163.652 0.182995 145.573 -16.7577 -19.0696 101.406 179.143 -49.5357 -218.476 GPRESSURE: 455680 213.239 -63.3244 142.499 -38.9558 -12.4636 158.858 178.177 -27.3476 -174.031 PRESSAVG: 455680 -16.2761 -18.48 18.2348 -51.1937 110.045 79.7663 40.9572 -94.5236 115.063 GPRESSAVG: 455680 -17.7439 -6.41652 14.8613 -57.6981 109.936 81.5572 43.8732 -84.6052 115.686 TIMING: 455680 CPU: 1378.76, 0.00288355/step Wall: 1378.76, 0.00288355/step, 0.0354997 hours remaining, 209.953125 MB of memory in use. ENERGY: 455680 744.0005 2111.1827 1959.9819 110.0066 -205979.7103 17662.7530 119.3515 0.0000 34141.9525 -149130.4816 298.1702 -183272.4342 -149043.6495 299.4032 -24.6313 8.9148 553687.0302 69.6106 69.2928 PRESSURE: 455720 47.7 24.1023 -73.7771 -25.3342 -82.9446 69.3471 -106.182 -12.5767 -328.77 GPRESSURE: 455720 81.8402 90.6634 -78.5021 -66.5471 -67.8814 134.364 -82.2047 -54.7897 -280.13 PRESSAVG: 455720 162.184 -13.0669 -19.2056 -46.8056 -144.146 131.394 -8.33194 21.5255 -147.341 GPRESSAVG: 455720 164.813 -9.32411 -17.9228 -39.2095 -146.336 131.76 -9.11641 8.4406 -146.033 TIMING: 455720 CPU: 1378.88, 0.00287024/step Wall: 1378.88, 0.00287024/step, 0.035304 hours remaining, 209.953125 MB of memory in use. ENERGY: 455720 728.4068 2090.7758 1963.1925 115.8519 -206093.6884 17505.3024 109.7434 0.0000 34399.4603 -149180.9552 300.4190 -183580.4156 -149074.4463 299.1974 -121.3381 -88.7237 554181.4010 -43.1011 -42.5188 PRESSURE: 455760 -76.0945 82.1012 33.9763 28.8649 11.3912 65.477 -30.6275 68.7115 242.175 GPRESSURE: 455760 -26.5612 73.1437 92.7466 74.5611 -3.76794 141.7 -48.4795 96.1775 322.996 PRESSAVG: 455760 4.42862 19.874 -37.7815 -34.823 62.7588 97.8408 -81.6265 32.0553 65.0993 GPRESSAVG: 455760 -5.00948 9.15197 -32.9986 -29.5113 66.2919 89.8045 -85.3453 40.8982 70.3855 TIMING: 455760 CPU: 1378.99, 0.00290306/step Wall: 1378.99, 0.00290306/step, 0.0356754 hours remaining, 209.953125 MB of memory in use. ENERGY: 455760 706.3049 2034.5006 1955.9982 117.9915 -206223.1581 17680.1309 104.4413 0.0000 34399.4399 -149224.3507 300.4189 -183623.7905 -149125.4606 299.5896 59.1571 97.5556 553646.1920 44.0956 43.8893 PRESSURE: 455800 -57.7123 191.641 49.8225 130.365 58.4674 13.2549 -41.9809 65.232 -99.8175 GPRESSURE: 455800 36.0225 148.697 134.573 159.682 90.7356 15.4673 -75.3008 72.6403 -110.817 PRESSAVG: 455800 -14.4301 78.8919 60.9421 19.365 -51.2863 53.0582 -26.4403 97.8336 54.5126 GPRESSAVG: 455800 -10.0473 91.3976 53.7275 11.9705 -49.1019 58.6937 -29.0461 91.8467 47.7949 TIMING: 455800 CPU: 1379.11, 0.002883/step Wall: 1379.11, 0.002883/step, 0.0353968 hours remaining, 209.953125 MB of memory in use. ENERGY: 455800 773.3232 2066.0568 1976.1325 104.8389 -205763.4199 17503.1804 119.2389 0.0000 34028.5585 -149192.0907 297.1799 -183220.6492 -149090.0188 298.1771 -33.0208 5.3138 554302.2465 -3.7346 -3.7848 PRESSURE: 455840 72.2186 9.94502 -29.1226 -6.28447 114.908 -191.841 -6.21883 -184.856 206.455 GPRESSURE: 455840 53.7184 2.38027 54.4473 67.1761 196.251 -200.898 -30.3467 -83.8284 244.128 PRESSAVG: 455840 0.936992 107.484 95.0568 57.2791 53.6079 -94.3692 60.8001 -68.4639 35.4949 GPRESSAVG: 455840 -0.171992 104.578 98.7682 57.9045 54.2633 -97.785 68.7591 -53.8365 33.8892 TIMING: 455840 CPU: 1379.22, 0.00287004/step Wall: 1379.22, 0.00287004/step, 0.0352059 hours remaining, 209.953125 MB of memory in use. ENERGY: 455840 719.3449 2058.1199 1978.7834 130.5770 -206265.7242 17872.0087 115.1656 0.0000 34204.5717 -149187.1529 298.7170 -183391.7246 -149090.8519 299.1719 131.1941 164.6992 552845.9526 30.0133 29.3268 PRESSURE: 455880 194.658 -93.9163 -41.3764 -83.3261 178.056 -40.6743 -10.2141 -45.0622 26.3268 GPRESSURE: 455880 184.12 -59.2584 -16.9374 -87.991 267.084 -50.4574 -55.3223 -52.9829 35.2068 PRESSAVG: 455880 12.7783 -128.533 31.9594 -129.648 107.925 -50.5389 57.1232 -56.9488 -35.6309 GPRESSAVG: 455880 8.68595 -130.172 30.991 -120.972 103.066 -47.5957 58.4232 -67.0294 -27.1246 TIMING: 455880 CPU: 1379.34, 0.00293777/step Wall: 1379.34, 0.00293777/step, 0.036004 hours remaining, 209.953125 MB of memory in use. ENERGY: 455880 721.6059 2015.6772 1963.3548 109.8786 -206211.1734 17884.1041 112.5078 0.0000 34184.5922 -149219.4528 298.5425 -183404.0451 -149121.8452 297.8492 133.0135 162.1370 552999.6317 28.3573 28.2091 PRESSURE: 455920 -155.369 -143.204 -109.973 -115.237 197.666 -110.793 -100.997 -80.9942 72.4661 GPRESSURE: 455920 -112.249 -165.675 -183.915 -126.093 194.039 -3.0958 -30.1015 -107.147 122.731 PRESSAVG: 455920 19.7486 -152.527 -53.5376 -129.531 -9.1358 10.5631 -33.6138 24.9668 -28.8398 GPRESSAVG: 455920 26.3537 -145.67 -53.4062 -143.486 -8.20331 12.9246 -42.5497 29.3787 -36.769 TIMING: 455920 CPU: 1379.45, 0.00288776/step Wall: 1379.45, 0.00288776/step, 0.035359 hours remaining, 209.953125 MB of memory in use. ENERGY: 455920 755.1582 2025.9899 1953.9905 113.8204 -206312.7555 17689.1364 114.2021 0.0000 34412.2185 -149248.2394 300.5305 -183660.4579 -149155.0176 297.9936 38.2544 68.1736 552902.0475 -6.0757 -6.2062 PRESSURE: 455960 56.9074 -66.6532 -112.897 -22.8202 233 -38.0899 -46.3195 -108.502 100.512 GPRESSURE: 455960 89.94 -91.9971 -16.0917 -30.3644 232.369 -10.8704 -108.104 -118.556 174.99 PRESSAVG: 455960 -29.2128 -139.158 68.7126 -97.7897 82.2047 74.0481 106.679 48.8751 -65.1577 GPRESSAVG: 455960 -36.0803 -142.008 73.4558 -94.0378 80.6276 72.1755 108.142 47.6667 -56.195 TIMING: 455960 CPU: 1379.57, 0.00289167/step Wall: 1379.57, 0.00289167/step, 0.0353748 hours remaining, 209.953125 MB of memory in use. ENERGY: 455960 714.9062 2038.3129 1973.4190 115.6750 -206307.0980 17865.7572 119.4216 0.0000 34342.0649 -149137.5412 299.9178 -183479.6061 -149046.1512 298.7440 130.1400 165.7665 553654.1599 -4.0553 -3.8825 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 456000 WRITING COORDINATES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 456000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 456000 363.186 -128.127 -64.2571 -77.1087 102.342 287.402 46.237 113.911 -109.606 GPRESSURE: 456000 380.305 -79.721 36.6899 -26.3916 143.838 351.754 53.1308 16.3025 -74.6534 PRESSAVG: 456000 68.6368 -68.0937 -1.32868 -18.0263 71.005 171.556 90.3571 54.6975 46.4045 GPRESSAVG: 456000 70.8981 -76.7821 -12.2324 -12.9153 78.9046 168.744 91.1311 53.4706 35.7275 TIMING: 456000 CPU: 1379.74, 0.00430967/step Wall: 1379.74, 0.00430967/step, 0.0526738 hours remaining, 209.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 456000 765.5860 2043.3689 1941.8089 106.2361 -206387.7450 18069.3809 109.0827 0.0000 34156.2181 -149196.0633 298.2947 -183352.2814 -149103.5496 298.7761 118.6407 149.8296 554281.0635 62.0155 61.8434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 456000 PRESSURE: 456040 -70.5285 -56.2597 80.5383 -53.5989 63.7708 105.936 17.1193 -60.0755 -162.563 GPRESSURE: 456040 -52.1605 -144.215 51.3234 92.3827 88.7366 131.142 55.0121 -54.5741 -109.94 PRESSAVG: 456040 86.8667 -67.0033 -29.6934 -42.5741 9.81916 291.466 -6.9263 105.605 -89.0068 GPRESSAVG: 456040 85.7332 -67.1078 -24.0419 -37.6463 0.554755 286.04 -2.20051 104.053 -79.5389 TIMING: 456040 CPU: 1379.86, 0.00297545/step Wall: 1379.86, 0.00297545/step, 0.0363335 hours remaining, 209.953125 MB of memory in use. ENERGY: 456040 726.4423 2063.7984 1968.7183 108.9744 -206205.7760 17828.0027 117.6112 0.0000 34213.8759 -149178.3528 298.7983 -183392.2287 -149088.5613 298.2911 -56.4402 -24.4545 554921.1994 2.5597 2.2497 PRESSURE: 456080 -339.24 -2.79072 10.7418 -34.8367 81.8519 211.104 -175.216 38.7277 -84.9553 GPRESSURE: 456080 -262.335 -87.7016 -79.6317 -8.64134 107.305 208.13 -123.472 101.389 -89.7279 PRESSAVG: 456080 -170.176 45.1731 68.8355 34.7175 159.688 104.83 -64.936 -52.9988 49.9667 GPRESSAVG: 456080 -171.353 41.8299 70.9618 25.772 164.525 114.463 -65.3307 -57.5518 45.2747 TIMING: 456080 CPU: 1379.98, 0.00293352/step Wall: 1379.98, 0.00293352/step, 0.0357889 hours remaining, 209.953125 MB of memory in use. ENERGY: 456080 727.1377 2067.1546 1992.9794 113.2540 -205718.3641 17370.6551 116.4291 0.0000 34049.3623 -149281.3917 297.3615 -183330.7541 -149182.6432 298.3899 -114.1143 -81.5861 555269.0094 13.1594 12.8158 PRESSURE: 456120 -516.219 110.34 114.885 10.8298 -193.192 38.8044 -80.3248 -96.05 -8.17933 GPRESSURE: 456120 -535.058 60.817 172.755 1.56013 -123.924 114.71 -159.765 -233.425 42.6491 PRESSAVG: 456120 -156.604 46.3735 112.998 -24.27 17.7982 80.9563 -89.8793 -88.2581 99.881 GPRESSAVG: 456120 -147.573 47.4312 115.671 -17.9656 15.1801 81.3329 -95.617 -95.3591 94.7057 TIMING: 456120 CPU: 1380.09, 0.00288358/step Wall: 1380.09, 0.00288358/step, 0.0351477 hours remaining, 209.953125 MB of memory in use. ENERGY: 456120 759.6525 2054.8711 1984.3395 110.8758 -205783.3735 17457.9837 110.7290 0.0000 34025.7054 -149279.2166 297.1549 -183304.9220 -149182.9686 298.0571 -239.1967 -205.4443 555298.7727 -12.9750 -12.5625 PRESSURE: 456160 -210.065 76.2715 194.325 -77.9092 -2.77392 -142.177 45.6337 -194.092 56.0896 GPRESSURE: 456160 -158.202 140.259 119.444 -179.55 -30.7394 -172.683 72.5775 -258.106 126.824 PRESSAVG: 456160 -166.706 79.8301 220.107 -43.3689 20.1642 -22.6082 32.536 -113.553 117.083 GPRESSAVG: 456160 -171.999 86.2091 212.235 -49.0248 18.8705 -19.2685 46.8856 -112.328 123.535 TIMING: 456160 CPU: 1380.21, 0.00293274/step Wall: 1380.21, 0.00293273/step, 0.0357142 hours remaining, 209.953125 MB of memory in use. ENERGY: 456160 729.0934 2070.3422 1982.3266 114.9870 -205876.8934 17665.6509 110.1264 0.0000 33920.1302 -149284.2367 296.2329 -183204.3669 -149185.7726 297.7463 -52.2497 -20.7060 555717.8686 -9.8196 -9.8646 PRESSURE: 456200 -210.415 128.119 -69.5334 -30.8086 -49.4921 -97.6358 -132.29 -133.986 57.5432 GPRESSURE: 456200 -161.852 145.835 -99.0582 -16.4338 -23.6918 4.64252 -99.2641 -195.382 76.7586 PRESSAVG: 456200 1.75715 134.103 9.22087 -33.6154 -26.4323 -105.377 -97.0533 -140.822 36.9669 GPRESSAVG: 456200 7.00578 128.82 14.7137 -30.2963 -32.1051 -115.443 -105.065 -133.385 36.0158 TIMING: 456200 CPU: 1380.33, 0.00288925/step Wall: 1380.33, 0.00288925/step, 0.0351526 hours remaining, 209.953125 MB of memory in use. ENERGY: 456200 753.7240 2068.6448 1977.4548 108.0024 -205893.1487 17733.7309 114.6031 0.0000 33855.5488 -149281.4399 295.6689 -183136.9887 -149190.8209 298.7210 -67.4546 -36.2619 555991.7334 4.0972 3.6388 PRESSURE: 456240 -178.635 -57.9674 -30.8515 -131.502 -86.6993 -203.651 4.07388 -101.654 88.0111 GPRESSURE: 456240 -174.923 -71.3174 50.9296 -142.201 -39.8674 -145.327 -96.2834 -149.421 136.671 PRESSAVG: 456240 -211.484 8.0459 -62.312 -115.532 81.0252 -70.2221 -65.4006 -49.157 132.053 GPRESSAVG: 456240 -215.013 8.86861 -64.7963 -117.495 89.684 -63.7961 -63.5485 -46.3843 127.933 TIMING: 456240 CPU: 1380.44, 0.00291349/step Wall: 1380.44, 0.00291349/step, 0.035415 hours remaining, 209.953125 MB of memory in use. ENERGY: 456240 742.3906 2022.2293 1974.0843 118.4817 -206381.7768 17902.3507 114.0600 0.0000 34247.5547 -149260.6255 299.0924 -183508.1803 -149169.7934 298.1959 -59.1077 -26.0398 555624.2684 0.5313 0.8679 PRESSURE: 456280 151.599 -242.849 54.8042 -231.22 74.8356 -291.729 66.4046 -87.5168 -196.063 GPRESSURE: 456280 182.763 -257.98 128.279 -194.17 99.5809 -318.174 84.5437 -110.014 -163.631 PRESSAVG: 456280 -34.4941 -94.9589 16.0834 -125.304 -33.302 -240.469 49.1247 -72.9125 106.318 GPRESSAVG: 456280 -41.7977 -93.8952 17.2476 -122.09 -37.6889 -249.869 42.0998 -73.4727 117.702 TIMING: 456280 CPU: 1380.56, 0.00288271/step Wall: 1380.56, 0.00288271/step, 0.0350089 hours remaining, 209.953125 MB of memory in use. ENERGY: 456280 678.8968 2012.8078 1962.5628 107.4440 -205775.8010 17578.2151 112.5331 0.0000 34089.7137 -149233.6277 297.7139 -183323.3414 -149141.6158 298.4652 10.1237 39.5710 556985.3471 12.8405 12.7385 LDB: ============= START OF LOAD BALANCING ============== 1383.97 LDB: ============== END OF LOAD BALANCING =============== 1383.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1383.97 PRESSURE: 456320 -98.1485 -200.718 33.7082 -125.821 -149.773 -176.791 -37.6775 12.5675 -112.407 GPRESSURE: 456320 -123.348 -239.233 -65.5864 -177.505 -82.2501 -228.768 -10.5127 -44.8966 -50.8334 PRESSAVG: 456320 -42.0578 -214.137 76.3986 -156.328 83.6823 -162.914 29.9124 38.1519 49.0406 GPRESSAVG: 456320 -41.5526 -213.389 73.9095 -156.508 87.3503 -155.775 29.7097 30.2249 45.3081 TIMING: 456320 CPU: 1380.68, 0.00293475/step Wall: 1380.68, 0.00293475/step, 0.0356083 hours remaining, 207.171875 MB of memory in use. ENERGY: 456320 738.2628 2102.2673 1977.6921 109.1612 -205802.5227 17559.8502 108.2867 0.0000 33975.9346 -149231.0678 296.7203 -183207.0024 -149138.1741 297.6182 -120.1095 -85.4772 556455.4281 30.2217 30.3686 PRESSURE: 456360 -118.109 81.239 -63.943 130.718 177.207 -321.88 -57.7438 -252.723 81.929 GPRESSURE: 456360 -6.43569 81.4904 -73.1497 237.237 182.769 -296.588 -63.8988 -212.611 59.6946 PRESSAVG: 456360 -17.3718 -78.6768 70.0513 -10.8642 178.102 -223.106 35.6141 -83.8497 -51.7792 GPRESSAVG: 456360 -12.227 -76.913 73.9539 -15.6874 182.06 -213.389 37.5998 -75.3005 -60.2486 TIMING: 456360 CPU: 1380.79, 0.00291093/step Wall: 1380.79, 0.00291093/step, 0.035287 hours remaining, 207.171875 MB of memory in use. ENERGY: 456360 749.8451 2057.3179 1973.8085 109.5379 -206243.9838 17925.9204 112.9608 0.0000 34143.0429 -149171.5503 298.1797 -183314.5932 -149070.1779 298.9260 47.0091 78.6759 556619.9092 36.3170 36.5281 LDB: ============= START OF LOAD BALANCING ============== 1384.26 LDB: Largest compute 4827 load 0.028618 is 24.3% of average load 0.117779 LDB: Average compute 0.001722 is 1.5% of average load 0.117779 LDB: TIME 1384.26 LOAD: AVG 0.117779 MAX 0.159777 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.172 MB LDB: TIME 1384.26 LOAD: AVG 0.117779 MAX 0.159777 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: TIME 1384.26 LOAD: AVG 0.117779 MAX 0.159777 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.176 MB LDB: ============== END OF LOAD BALANCING =============== 1384.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1384.27 PRESSURE: 456400 -195.328 -84.0971 9.25533 -85.3255 -21.3712 -6.00969 117.875 71.634 -366.295 GPRESSURE: 456400 -245.743 -0.775713 30.5556 -185.925 19.0685 -77.9653 125.326 54.6534 -256.715 PRESSAVG: 456400 120.02 -16.5301 4.29453 10.6676 82.831 -91.6702 77.4095 -32.8293 -104.414 GPRESSAVG: 456400 116.956 -25.9781 -0.404962 11.2393 83.3974 -99.9788 71.0194 -37.4268 -101.44 TIMING: 456400 CPU: 1380.92, 0.0031521/step Wall: 1380.92, 0.0031521/step, 0.0381755 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: 456400 737.8800 2065.4104 1980.9662 108.1839 -206233.5799 17749.4076 117.9118 0.0000 34218.0010 -149255.8191 298.8343 -183473.8201 -149156.2094 298.0920 -194.3315 -161.1297 556993.3401 32.8123 32.9710 PRESSURE: 456440 -81.1984 19.7484 -142.331 -83.1443 -103.39 161.026 12.3783 105.337 -63.2746 GPRESSURE: 456440 -37.5749 10.4547 -148.58 -12.3336 -116.203 220.456 -13.8311 41.1898 -6.42764 PRESSAVG: 456440 -82.6139 -58.5573 -32.3274 -131.56 -0.230213 26.3599 101.428 39.2039 -18.7328 GPRESSAVG: 456440 -76.3358 -50.09 -25.4061 -130.914 -7.69231 22.9926 107.097 43.4905 -17.1171 TIMING: 456440 CPU: 1381.04, 0.0029087/step Wall: 1381.04, 0.0029087/step, 0.0351953 hours remaining, 207.410156 MB of memory in use. ENERGY: 456440 729.2060 2093.9332 1975.3232 113.0360 -205869.5484 17567.0033 128.6031 0.0000 34104.2660 -149158.1778 297.8410 -183262.4438 -149062.0144 298.2801 -82.6209 -53.4018 557286.1690 -33.8590 -33.7151 PRESSURE: 456480 -17.6637 -10.2341 -178.115 -52.9638 49.7304 201.004 14.1246 141.614 -91.3331 GPRESSURE: 456480 5.97905 -107.819 -140.968 -81.3227 55.3988 189.7 66.0454 88.5141 -17.2058 PRESSAVG: 456480 113.185 85.6203 -147.425 8.764 -8.25512 41.7223 27.3592 -16.9256 -23.4786 GPRESSAVG: 456480 109.453 82.6488 -152.809 18.8545 -7.21582 50.7022 31.3113 -26.9389 -20.7837 TIMING: 456480 CPU: 1381.15, 0.00287032/step Wall: 1381.15, 0.00287032/step, 0.034699 hours remaining, 207.410156 MB of memory in use. ENERGY: 456480 738.5693 2030.4942 1981.6840 108.8394 -205972.5926 17705.3977 127.9284 0.0000 34121.9842 -149157.6954 297.9958 -183279.6796 -149058.4230 297.8308 -19.7555 14.7240 556988.6669 27.1503 27.1513 PRESSURE: 456520 -66.1965 -180.193 26.6811 -120.516 -269.875 202.432 82.3672 231.39 -428.446 GPRESSURE: 456520 -78.7397 -194.812 20.6675 -135.726 -264.382 141.441 135.014 198.654 -326.577 PRESSAVG: 456520 -3.89607 -175.331 -86.2578 -158.686 -37.7452 139.651 47.2557 114.679 -168.264 GPRESSAVG: 456520 -2.87835 -174.002 -78.0385 -172.68 -38.0519 138.436 44.1135 110.364 -169.036 TIMING: 456520 CPU: 1381.27, 0.00289666/step Wall: 1381.27, 0.00289666/step, 0.0349853 hours remaining, 207.410156 MB of memory in use. ENERGY: 456520 749.8239 2066.4072 1989.5650 132.7846 -205914.6777 17634.9177 129.0435 0.0000 34114.8314 -149097.3044 297.9333 -183212.1359 -149005.8966 297.1549 -254.8390 -223.2331 557623.7477 -69.9684 -69.9887 PRESSURE: 456560 128.065 -37.4117 43.4312 46.3752 73.9163 194.88 74.5626 246.879 -116.463 GPRESSURE: 456560 165.784 -92.5412 122.836 70.8058 113.312 163.375 53.732 209.493 -83.5989 PRESSAVG: 456560 -12.4584 -104.977 8.74206 -34.0392 63.8725 159.552 31.1612 202.928 -47.7252 GPRESSAVG: 456560 -12.0818 -110.047 3.58478 -21.8725 64.2293 151.365 29.7715 214.615 -49.2466 TIMING: 456560 CPU: 1381.38, 0.00291331/step Wall: 1381.38, 0.00291331/step, 0.035154 hours remaining, 207.410156 MB of memory in use. ENERGY: 456560 731.0819 2044.4909 1977.7777 108.2976 -205820.9061 17667.1777 117.1751 0.0000 34066.1815 -149108.7239 297.5084 -183174.9053 -149013.2328 298.2437 28.5062 65.1656 556540.2407 1.2296 0.9670 PRESSURE: 456600 -113.335 -197.932 -55.304 -149.856 -270.823 -89.6018 -37.5877 -78.3473 158.797 GPRESSURE: 456600 -76.4014 -181.125 32.0732 -113.33 -217.03 -53.6011 45.4638 -77.0036 164.337 PRESSAVG: 456600 -6.20382 -64.367 19.6901 6.23222 -33.2089 64.3943 53.1678 89.0215 33.9889 GPRESSAVG: 456600 -7.22716 -52.5332 17.9318 2.71947 -32.8248 67.984 65.4345 93.8636 34.9942 TIMING: 456600 CPU: 1381.5, 0.0029475/step Wall: 1381.5, 0.0029475/step, 0.0355338 hours remaining, 207.410156 MB of memory in use. ENERGY: 456600 756.7127 2056.6368 1966.3831 113.6798 -206186.9090 17710.6512 111.2001 0.0000 34289.7389 -149181.9063 299.4608 -183471.6452 -149080.9851 298.7400 -75.1203 -43.0314 556383.5600 -1.8080 -1.6859 PRESSURE: 456640 -177.509 130.965 4.26318 87.6334 -44.0533 69.4995 -18.1074 -5.23832 -87.588 GPRESSURE: 456640 -169.55 126.63 -49.0648 104.93 11.7383 46.4437 -24.5725 29.1464 -54.9422 PRESSAVG: 456640 31.7324 -57.148 53.1571 -56.6387 -43.9497 56.8397 46.6468 15.0849 -89.5041 GPRESSAVG: 456640 36.6917 -66.0596 58.0684 -66.5375 -44.2134 51.5262 32.3507 8.66603 -93.1934 TIMING: 456640 CPU: 1381.62, 0.00295228/step Wall: 1381.62, 0.00295228/step, 0.0355586 hours remaining, 207.410156 MB of memory in use. ENERGY: 456640 707.7981 2093.7383 2000.4282 112.6665 -206103.4072 17728.2393 119.7650 0.0000 34189.1450 -149151.6269 298.5823 -183340.7719 -149052.2178 298.7129 -103.0501 -70.9178 557072.6722 -33.9072 -33.5717 PRESSURE: 456680 -141.253 152.242 -135.027 117.888 -21.4023 -56.6547 -78.745 -75.5297 305.869 GPRESSURE: 456680 -129.22 119.579 -148.116 208.841 31.1233 5.16661 -109.397 -78.2141 343.01 PRESSAVG: 456680 -106.666 74.8556 -113.707 35.1683 0.772849 -49.8434 -92.6816 -102.629 72.0674 GPRESSAVG: 456680 -108.494 79.1842 -121.483 42.3064 -1.9852 -45.2824 -81.4516 -104.48 76.0708 TIMING: 456680 CPU: 1381.73, 0.00289385/step Wall: 1381.73, 0.00289385/step, 0.0348226 hours remaining, 207.410156 MB of memory in use. ENERGY: 456680 706.2715 2070.8614 1971.6209 108.9839 -206323.9173 17915.4278 113.8725 0.0000 34343.3267 -149093.5527 299.9288 -183436.8794 -148994.6442 298.5958 47.7380 81.6377 556872.4999 -11.2752 -11.4695 PRESSURE: 456720 6.2944 -20.4398 -71.7492 -55.2582 40.4904 -29.7206 48.9725 -23.1441 413.594 GPRESSURE: 456720 -20.5404 -56.7417 -37.2288 -94.157 157.073 -29.333 41.0935 -92.6756 420.188 PRESSAVG: 456720 -51.6957 75.6503 -100.26 33.3341 -27.7651 44.7833 -2.8586 29.7134 95.6636 GPRESSAVG: 456720 -57.7753 73.8372 -106.767 36.1389 -26.0219 42.5553 -1.83476 39.1101 98.521 TIMING: 456720 CPU: 1381.85, 0.002926/step Wall: 1381.85, 0.002926/step, 0.035177 hours remaining, 207.410156 MB of memory in use. ENERGY: 456720 706.0221 2090.3016 1978.7096 118.8779 -206263.0974 18063.0186 114.2700 0.0000 34146.6385 -149045.2590 298.2111 -183191.8975 -148945.8987 298.9761 153.4595 185.5736 556271.4028 5.4010 4.9079 PRESSURE: 456760 0.588326 65.3595 -54.4098 36.5796 -0.315281 -139.364 37.3053 -62.4669 -229.138 GPRESSURE: 456760 0.110718 206.924 29.2426 68.4838 81.6009 -115.497 -40.1597 -55.5127 -218.053 PRESSAVG: 456760 -116.596 116.711 -74.3657 87.773 16.8942 -73.1845 50.9131 -11.0139 119.256 GPRESSAVG: 456760 -117.115 128.433 -65.5934 75.6072 18.8588 -77.5361 36.3943 -16.3273 117.148 TIMING: 456760 CPU: 1381.97, 0.0029146/step Wall: 1381.97, 0.0029146/step, 0.0350076 hours remaining, 207.410156 MB of memory in use. ENERGY: 456760 764.3481 2034.8241 2002.2342 114.5042 -206038.2224 17733.5602 123.4624 0.0000 34212.6379 -149052.6514 298.7875 -183265.2893 -148968.6770 299.4714 -76.2882 -45.4471 556935.4399 6.5178 6.2975 PRESSURE: 456800 -222.405 -4.08123 -101.485 -53.253 -198.966 18.151 -53.6754 88.6768 280.154 GPRESSURE: 456800 -184.331 1.47448 -8.04988 -77.414 -138.678 -84.6658 -36.5136 61.3857 278.274 PRESSAVG: 456800 -20.0941 -3.51774 -26.8024 -42.0849 -16.338 -85.5299 41.6221 -1.6644 62.9296 GPRESSAVG: 456800 -18.2126 -13.5634 -28.4786 -34.9657 -18.6349 -90.6369 40.6059 2.70646 62.2671 TIMING: 456800 CPU: 1382.09, 0.00293698/step Wall: 1382.09, 0.00293698/step, 0.0352438 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: 456800 739.2755 2051.5007 1975.0419 108.7294 -206112.9866 17807.4068 115.6023 0.0000 34068.0940 -149247.3360 297.5251 -183315.4300 -149148.7668 299.5115 -47.0724 -14.9116 557171.8720 8.8325 8.4732 PRESSURE: 456840 -19.7153 -56.9761 13.7313 -102.435 -288.805 88.4774 -29.5713 29.8946 10.3683 GPRESSURE: 456840 1.78137 -45.4494 -0.571707 -143.165 -198.661 152.632 -148.215 16.0487 -16.1833 PRESSAVG: 456840 -9.0833 101.471 -42.5356 45.0686 -55.1872 -6.06852 -40.8739 -7.93449 54.5773 GPRESSAVG: 456840 -5.57901 104.305 -32.2081 41.1982 -57.8416 5.91594 -38.6944 -9.30607 53.5224 TIMING: 456840 CPU: 1382.2, 0.00293833/step Wall: 1382.2, 0.00293833/step, 0.0352273 hours remaining, 207.410156 MB of memory in use. ENERGY: 456840 711.6939 2051.1426 1972.1216 114.2707 -206193.1529 17687.8366 114.4303 0.0000 34321.9153 -149219.7418 299.7418 -183541.6571 -149118.0755 298.7931 -99.3841 -71.0208 557444.7497 -3.2311 -3.2994 PRESSURE: 456880 -137.445 70.0751 249.498 70.7756 49.5436 121.226 131.241 48.77 -169.093 GPRESSURE: 456880 -98.0717 113.479 184.968 38.6918 118.884 105.652 199.57 53.5719 -169.678 PRESSAVG: 456880 40.627 60.3336 84.6173 34.4146 1.05866 83.2443 7.02148 8.2361 -92.3304 GPRESSAVG: 456880 39.7668 54.4575 82.3745 48.0142 6.06359 77.8042 0.568869 2.66057 -97.3817 TIMING: 456880 CPU: 1382.32, 0.00288699/step Wall: 1382.32, 0.00288699/step, 0.0345797 hours remaining, 207.410156 MB of memory in use. ENERGY: 456880 718.2769 2093.1802 1985.1004 125.2001 -205992.1024 17694.0610 116.1115 0.0000 34053.0712 -149207.1010 297.3939 -183260.1721 -149115.2136 298.6032 -85.6648 -49.6216 557587.2830 -16.8816 -17.1838 PRESSURE: 456920 167.472 -63.9859 161.082 -72.1621 -68.345 209.119 58.7429 179.969 227.703 GPRESSURE: 456920 176.609 -150.461 165.36 -50.2823 -34.2034 205.195 -0.518884 185.413 283.757 PRESSAVG: 456920 133.063 -81.3994 172.522 -87.0005 -76.3898 52.6129 48.9921 11.1329 -86.3882 GPRESSAVG: 456920 134.266 -77.7074 168.022 -99.5196 -84.8664 60.3771 56.978 10.7546 -80.5221 TIMING: 456920 CPU: 1382.44, 0.00292648/step Wall: 1382.44, 0.00292648/step, 0.0350202 hours remaining, 207.410156 MB of memory in use. ENERGY: 456920 710.4936 2078.3748 1970.4669 115.1908 -206490.0631 18152.3057 117.0097 0.0000 34148.9413 -149197.2803 298.2312 -183346.2216 -149097.6139 297.9479 108.9432 142.0543 557692.9838 -9.9051 -10.3743 PRESSURE: 456960 62.3075 -50.7684 201.712 -79.3113 316.187 343.445 133.229 312.828 148.214 GPRESSURE: 456960 58.514 -115.441 161.443 -37.9064 326.487 266.939 174.662 268.868 239.208 PRESSAVG: 456960 -94.0223 -2.06282 70.1413 -22.1578 118.013 176.769 5.19843 149.857 54.1462 GPRESSAVG: 456960 -103.856 -5.62912 64.6074 -11.5535 125.259 167.367 11.6661 145.249 56.4378 TIMING: 456960 CPU: 1382.55, 0.00290487/step Wall: 1382.55, 0.00290487/step, 0.0347293 hours remaining, 207.410156 MB of memory in use. ENERGY: 456960 697.0233 2045.0662 2006.5954 118.2361 -206592.0655 18189.3043 119.6116 0.0000 34227.7240 -149188.5046 298.9192 -183416.2286 -149092.7592 298.0042 175.5692 208.0695 557500.6671 26.0456 25.9467 PRESSURE: 457000 195.135 7.51576 170.589 -30.1819 13.7873 189.046 135.087 134.799 -165.774 GPRESSURE: 457000 242.753 19.4587 84.9268 -27.2056 47.9523 209.018 143.752 63.5859 -150.793 PRESSAVG: 457000 -2.18275 76.3091 104.325 48.8981 -78.6706 276.393 45.3191 232.257 17.5866 GPRESSAVG: 457000 -0.0945871 74.6535 112.21 47.5154 -82.2452 281.155 56.1808 228.308 18.7877 TIMING: 457000 CPU: 1382.67, 0.0029569/step Wall: 1382.67, 0.00295691/step, 0.0353186 hours remaining, 207.410156 MB of memory in use. ENERGY: 457000 724.6870 2036.0897 1993.1180 113.5692 -206453.7449 17948.3551 113.6947 0.0000 34363.2358 -149160.9952 300.1027 -183524.2310 -149066.9724 298.2228 14.3826 46.6373 557556.8865 -21.0889 -21.1840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 457000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 457000 WRITING COORDINATES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 457000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 457040 -324.103 -48.6579 19.1274 -87.7626 -67.3695 192.069 11.6806 165.489 -14.9144 GPRESSURE: 457040 -278.774 -65.9581 -46.1587 -109.463 -45.0375 158.632 38.7522 177.287 17.2865 PRESSAVG: 457040 61.2492 -1.35726 -36.8125 -37.4415 29.4948 251.996 -42.8131 220.018 -96.912 GPRESSAVG: 457040 67.7742 10.201 -43.4188 -47.7118 29.967 259.684 -53.5202 221.995 -103.79 TIMING: 457040 CPU: 1382.95, 0.00707551/step Wall: 1382.95, 0.00707551/step, 0.0844344 hours remaining, 207.410156 MB of memory in use. ENERGY: 457040 697.5861 2132.6575 1989.6559 117.4269 -206206.0962 17754.1526 116.6829 0.0000 34249.7428 -149148.1917 299.1115 -183397.9345 -149055.3424 298.5179 -135.4624 -102.1749 557465.4362 -2.0560 -2.0162 PRESSURE: 457080 -90.5643 102.128 115.992 86.8151 -88.6009 -89.8357 131.887 -109.641 -76.3608 GPRESSURE: 457080 -83.6716 179.608 4.74222 77.8609 -28.7878 -158.375 131.672 -143.731 -37.0322 PRESSAVG: 457080 19.7125 20.8423 23.5935 -17.8273 -1.17145 25.2154 6.74758 -0.742447 25.9905 GPRESSAVG: 457080 19.4944 10.0196 24.0875 -22.1877 -2.90188 17.9583 3.58562 7.95277 28.1824 TIMING: 457080 CPU: 1383.07, 0.00289225/step Wall: 1383.07, 0.00289225/step, 0.034482 hours remaining, 207.410156 MB of memory in use. ENERGY: 457080 717.1342 2048.9670 2001.8107 114.7004 -206116.4416 17804.6043 114.5111 0.0000 34165.4185 -149149.2954 298.3751 -183314.7139 -149065.8850 298.7622 -85.1753 -49.8305 557157.4345 14.8438 14.9250 PRESSURE: 457120 -406.138 2.32488 -25.7678 23.8327 -251.928 32.5021 81.0738 5.01058 -402.059 GPRESSURE: 457120 -393.775 51.1481 -100.138 -28.3535 -206.991 28.9036 107.77 -6.5048 -369.555 PRESSAVG: 457120 -9.63143 47.1962 -44.0747 53.0633 -38.3839 -46.0387 22.299 -74.4727 50.3126 GPRESSAVG: 457120 -9.86953 53.6095 -48.7475 53.6768 -30.568 -42.9921 14.5824 -68.0931 44.2696 TIMING: 457120 CPU: 1383.18, 0.00288483/step Wall: 1383.18, 0.00288483/step, 0.0343615 hours remaining, 207.410156 MB of memory in use. ENERGY: 457120 708.8919 2079.9884 1983.7351 124.9354 -205776.7972 17441.0632 112.9930 0.0000 34131.8514 -149193.3389 298.0819 -183325.1903 -149099.9561 298.6632 -353.3749 -323.4404 558002.8055 0.7657 1.2774 PRESSURE: 457160 -31.7449 -68.7282 -47.5884 -49.373 71.7411 -132.484 35.3425 -132.698 27.6128 GPRESSURE: 457160 -45.6347 -6.24558 -125.849 -35.952 104.692 -43.0105 60.9566 -145.275 99.6455 PRESSAVG: 457160 -46.1866 -86.3087 -151.726 -54.7597 48.2403 -5.45197 -36.1209 -28.0387 -129.979 GPRESSAVG: 457160 -46.6735 -95.7105 -139.053 -43.7478 39.7696 -10.0824 -28.0741 -32.6963 -122.211 TIMING: 457160 CPU: 1383.3, 0.00288013/step Wall: 1383.3, 0.00288013/step, 0.0342735 hours remaining, 207.410156 MB of memory in use. ENERGY: 457160 725.4262 2041.5869 1986.0260 117.0786 -206131.5971 17689.9627 119.1996 0.0000 34349.1853 -149103.1319 299.9800 -183452.3172 -149013.4010 298.9689 22.5363 52.9011 557129.8020 -42.6418 -43.0384 PRESSURE: 457200 375.711 194.025 -158.488 165.381 -162.212 -118.398 -89.2507 -68.9648 -47.458 GPRESSURE: 457200 350.709 213.975 -125.565 131.007 -82.6702 -105.4 -55.9858 -22.248 -12.1261 PRESSAVG: 457200 117.328 51.9751 -14.0048 37.6452 24.4163 -79.0353 63.7819 -43.7876 -144.84 GPRESSAVG: 457200 118.451 53.1889 -23.7588 39.7841 21.7426 -73.9421 78.1523 -54.2325 -142.918 TIMING: 457200 CPU: 1383.41, 0.00287211/step Wall: 1383.41, 0.00287211/step, 0.0341462 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: 457200 718.1809 2083.8484 1976.1331 109.1074 -206232.0561 17835.6349 119.1170 0.0000 34235.9221 -149154.1123 298.9908 -183390.0343 -149066.4717 298.7083 55.3470 85.3042 555796.7996 -1.0320 -0.9081 PRESSURE: 457240 141.407 -58.458 148.32 -68.8069 56.4623 126.72 164.608 116.562 -271.954 GPRESSURE: 457240 130.978 -83.4299 185.521 -35.4888 85.8734 94.6694 125.21 84.3159 -181.449 PRESSAVG: 457240 29.4495 -38.2609 -52.5223 -59.3756 80.4995 13.9399 -17.4422 31.6422 -105.843 GPRESSAVG: 457240 26.3277 -37.8889 -50.4179 -71.9443 83.7197 11.6672 -30.5737 35.3187 -105.922 TIMING: 457240 CPU: 1383.53, 0.00291148/step Wall: 1383.53, 0.00291148/step, 0.0345819 hours remaining, 207.410156 MB of memory in use. ENERGY: 457240 705.3620 2044.9762 1994.6244 110.5584 -206329.6186 17918.9999 103.3956 0.0000 34274.1722 -149177.5298 299.3249 -183451.7020 -149075.8473 298.9379 -24.6951 11.8008 556484.7431 1.3688 1.3752 PRESSURE: 457280 73.6598 78.0648 -237.621 104.015 -17.266 -23.9096 -270.022 -46.9835 -115.789 GPRESSURE: 457280 85.5695 25.721 -136.356 147.425 30.2417 -36.9196 -343.689 -8.66312 -78.5882 PRESSAVG: 457280 91.0339 -25.4468 -81.9733 -15.9793 -127.207 -29.9658 -104.632 -66.8837 -44.9573 GPRESSAVG: 457280 96.0203 -19.9493 -72.7933 0.0437962 -126.19 -31.6757 -116.794 -64.4627 -50.9946 TIMING: 457280 CPU: 1383.65, 0.00291643/step Wall: 1383.65, 0.00291643/step, 0.0346083 hours remaining, 207.410156 MB of memory in use. ENERGY: 457280 724.2673 2092.6776 2008.1379 112.0136 -206418.6733 17945.4457 106.9899 0.0000 34269.9802 -149159.1610 299.2883 -183429.1412 -149059.8581 298.7886 -19.7985 12.4076 556014.6456 -27.0436 -27.0548 PRESSURE: 457320 -94.4981 -195.873 -69.5696 -217.741 -294.893 81.8601 -35.1135 129.835 163.699 GPRESSURE: 457320 -60.6272 -176.541 -72.1165 -163.701 -184.629 -27.4039 9.83643 193.092 112.823 PRESSAVG: 457320 -44.9322 -110.299 -25.8422 -100.637 39.8968 40.0686 -28.8203 51.471 47.6078 GPRESSAVG: 457320 -53.6737 -117.872 -36.0704 -107.292 42.8615 46.7989 -18.6112 59.782 52.5885 TIMING: 457320 CPU: 1383.76, 0.00292166/step Wall: 1383.76, 0.00292166/step, 0.0346379 hours remaining, 207.410156 MB of memory in use. ENERGY: 457320 732.6092 2067.9955 1983.9922 114.4767 -205952.3901 17735.9486 117.7051 0.0000 33992.1627 -149207.5001 296.8620 -183199.6628 -149109.2985 298.4393 -75.2309 -44.1445 556195.1432 14.1908 13.9254 PRESSURE: 457360 -283.949 37.3624 16.3005 -18.2856 -91.5776 -102.688 61.0198 -76.7341 -253.856 GPRESSURE: 457360 -275.389 12.6 95.6944 -26.8746 -93.5445 -58.3478 10.3843 -14.0373 -153.009 PRESSAVG: 457360 0.353561 7.89355 47.4846 -36.9905 28.5242 67.6636 95.6948 123.987 51.7758 GPRESSAVG: 457360 -1.19256 13.9022 47.9301 -39.1096 28.559 56.3693 90.1693 116.714 53.6588 TIMING: 457360 CPU: 1383.88, 0.00289504/step Wall: 1383.88, 0.00289504/step, 0.0342901 hours remaining, 207.410156 MB of memory in use. ENERGY: 457360 735.5323 2036.3022 2008.6653 120.4525 -206048.7539 17600.2615 124.2782 0.0000 34220.1909 -149203.0710 298.8534 -183423.2620 -149108.0750 298.1910 -209.7945 -173.9809 556779.9966 26.8845 27.0084 PRESSURE: 457400 -45.0727 143.615 234.175 30.2005 -263.28 -148.776 168.067 -81.483 -95.8932 GPRESSURE: 457400 -55.8939 112.158 177.289 77.9407 -196.2 -135.656 182.915 -75.1101 -54.6629 PRESSAVG: 457400 9.60883 13.9205 88.3204 -75.3282 -3.87672 -59.1873 76.942 -30.8643 102.662 GPRESSAVG: 457400 17.8778 6.13118 96.8178 -79.6554 -8.40648 -54.554 74.9058 -25.9366 99.6065 TIMING: 457400 CPU: 1384, 0.00292036/step Wall: 1384, 0.00292037/step, 0.0345577 hours remaining, 207.410156 MB of memory in use. ENERGY: 457400 738.7495 2091.5703 1963.0455 110.5705 -205885.7479 17619.0089 115.4171 0.0000 34020.8542 -149226.5316 297.1126 -183247.3859 -149137.0467 297.8994 -134.7488 -102.2522 555726.2933 36.1314 36.3593 PRESSURE: 457440 426.098 127.961 172.502 101.266 -201.727 -23.3736 77.1826 46.8163 -239.5 GPRESSURE: 457440 479.633 94.4402 178.907 87.5148 -174.269 33.7723 138.045 -91.6558 -223.081 PRESSAVG: 457440 97.8433 102.679 141.358 36.4597 -29.1957 -42.3505 63.0092 50.3314 32.9755 GPRESSAVG: 457440 94.6608 111.431 133.616 36.3089 -22.0877 -48.3983 69.3969 47.4955 30.2772 TIMING: 457440 CPU: 1384.11, 0.00291351/step Wall: 1384.11, 0.00291351/step, 0.0344442 hours remaining, 207.410156 MB of memory in use. ENERGY: 457440 712.7644 2074.8674 1997.7955 112.8754 -205889.1856 17698.2634 103.3442 0.0000 34012.8053 -149176.4702 297.0423 -183189.2755 -149080.8327 298.0790 -5.0427 27.4279 556457.3907 33.8744 34.2834 PRESSURE: 457480 -152.461 -23.9727 -26.7388 29.6681 -377.634 75.2015 -18.5689 56.7762 -381.48 GPRESSURE: 457480 -193.624 55.4336 -51.6665 -33.9956 -310.75 163.212 52.6938 -3.67245 -320.512 PRESSAVG: 457480 183.719 62.1929 86.4397 70.2924 -108.792 57.1707 41.917 81.8539 -124.053 GPRESSAVG: 457480 184.026 57.2769 91.5779 67.1339 -106.849 57.1196 39.8226 83.3536 -127.993 TIMING: 457480 CPU: 1384.23, 0.00289812/step Wall: 1384.23, 0.00289812/step, 0.03423 hours remaining, 207.410156 MB of memory in use. ENERGY: 457480 743.2629 2015.4057 1969.4651 117.7333 -205848.5536 17585.1132 119.7120 0.0000 34141.2200 -149156.6414 298.1638 -183297.8614 -149059.1989 297.9025 -303.8584 -274.9622 556634.9340 -16.3754 -16.9384 PRESSURE: 457520 15.2954 134.738 104.517 262.138 -32.6492 -90.1914 121.391 -177.897 -230.75 GPRESSURE: 457520 69.5046 71.1892 134.096 292.869 3.67729 -112.002 130.34 -155.681 -209.882 PRESSAVG: 457520 164.382 -30.7428 73.9021 66.0405 51.2356 -20.627 86.5989 -66.5287 -108.838 GPRESSAVG: 457520 165.348 -28.6975 61.0939 72.9225 44.887 -14.5695 89.7165 -70.247 -102.374 TIMING: 457520 CPU: 1384.35, 0.00291311/step Wall: 1384.35, 0.00291311/step, 0.0343748 hours remaining, 207.410156 MB of memory in use. ENERGY: 457520 744.9910 2019.9014 1964.3776 102.4415 -206142.7585 17847.5547 118.9736 0.0000 34189.9806 -149154.5379 298.5896 -183344.5186 -149055.8892 298.8132 -82.7012 -45.5667 556628.7818 35.5932 35.9535 PRESSURE: 457560 -184.975 215.664 134.449 331.785 -122.41 74.8007 188.69 -24.3441 -177.245 GPRESSURE: 457560 -150.147 216.446 185.216 333.749 -67.2321 124.043 162.944 -44.4093 -173.77 PRESSAVG: 457560 32.2602 51.1884 41.6184 192.17 1.96894 83.1298 77.5475 -26.885 12.4528 GPRESSAVG: 457560 30.1123 49.7988 53.3891 201.641 6.45503 89.7 78.5284 -25.3069 11.2481 TIMING: 457560 CPU: 1384.46, 0.00290056/step Wall: 1384.46, 0.00290056/step, 0.0341943 hours remaining, 207.410156 MB of memory in use. ENERGY: 457560 759.3055 2072.0791 1960.8581 119.5013 -205754.5880 17429.9013 114.2081 0.0000 34211.9804 -149086.7542 298.7817 -183298.7346 -148995.7990 298.9991 -161.5432 -130.3830 556657.6754 15.5606 15.9385 PRESSURE: 457600 -303.311 -65.0801 -63.6203 -18.6194 8.86231 -37.6927 1.21446 -6.30723 -26.0467 GPRESSURE: 457600 -277.558 -112.226 -126.022 36.5758 134.844 -67.3472 -15.1529 31.0657 -67.6236 PRESSAVG: 457600 54.0411 139.21 9.68999 219.189 -33.1703 -51.2823 70.6992 -85.5743 30.7093 GPRESSAVG: 457600 58.7687 140.383 4.75337 208.405 -35.3011 -61.033 62.8315 -86.5615 26.54 TIMING: 457600 CPU: 1384.58, 0.00291758/step Wall: 1384.58, 0.00291758/step, 0.0343626 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: 457600 726.0422 2058.7607 1959.2945 113.8280 -205712.0177 17445.8972 111.3754 0.0000 34159.1305 -149137.6893 298.3202 -183296.8197 -149032.7083 297.5689 -106.8320 -70.1125 556065.9725 17.1933 16.6692 PRESSURE: 457640 -316.576 64.739 -221.72 72.6841 -305.038 -83.0059 -64.0982 83.2012 -332.875 GPRESSURE: 457640 -304.415 78.9223 -133.412 43.9725 -312.44 -65.9639 -117.672 77.7045 -240.277 PRESSAVG: 457640 -171.121 111.953 -104.497 135.551 12.2721 -29.7037 -0.563857 71.8863 82.6913 GPRESSAVG: 457640 -170.624 105.52 -91.8535 136.391 12.3342 -34.5548 -3.68473 74.657 83.4431 TIMING: 457640 CPU: 1384.69, 0.00290695/step Wall: 1384.69, 0.00290695/step, 0.0342051 hours remaining, 207.410156 MB of memory in use. ENERGY: 457640 769.3969 2030.9397 1980.9204 115.3785 -205882.8003 17483.8287 126.7032 0.0000 34225.2300 -149150.4030 298.8974 -183375.6329 -149049.5693 298.7863 -318.1628 -285.7105 556838.1227 -25.3858 -24.9488 PRESSURE: 457680 32.9231 -151.664 60.9602 -125.844 209.882 -90.1257 209.561 73.4516 131.626 GPRESSURE: 457680 59.7782 -65.2271 7.94087 -174.484 341.622 -218.137 201.801 82.3288 56.926 PRESSAVG: 457680 -10.9497 -32.0402 -105.645 -14.8737 114.281 -131.201 51.0212 50.3872 -97.4099 GPRESSAVG: 457680 -10.7094 -19.4652 -112.03 -18.3857 109.715 -130.613 54.2597 47.4128 -93.0154 TIMING: 457680 CPU: 1384.81, 0.00292601/step Wall: 1384.81, 0.00292601/step, 0.0343969 hours remaining, 207.410156 MB of memory in use. ENERGY: 457680 729.1548 2079.5145 1979.7019 113.2347 -206550.2090 18114.1073 120.9456 0.0000 34308.7721 -149104.7781 299.6270 -183413.5502 -149014.6082 299.7500 124.8102 152.7755 555666.3191 1.9739 1.9969 PRESSURE: 457720 5.53251 62.2611 -192.217 47.2316 -101.211 -11.8024 -34.8607 99.6619 -87.2315 GPRESSURE: 457720 56.3304 81.3043 -165.813 76.3514 -21.8286 1.60782 -18.4949 29.8644 -124.85 PRESSAVG: 457720 -71.6904 27.4836 -107.368 31.7812 161.39 -112.086 49.8034 27.6552 -66.4465 GPRESSAVG: 457720 -72.9442 34.5243 -102.4 36.3432 165.835 -98.6104 56.4345 31.1239 -68.7846 TIMING: 457720 CPU: 1384.93, 0.00291639/step Wall: 1384.93, 0.00291639/step, 0.0342514 hours remaining, 207.410156 MB of memory in use. ENERGY: 457720 748.5420 2064.0351 1988.7570 105.1059 -206279.7978 17810.9783 110.7540 0.0000 34366.0837 -149085.5417 300.1276 -183451.6254 -148996.0571 299.7101 -60.9701 -30.1159 556790.9130 7.7509 8.0353 PRESSURE: 457760 63.8934 -35.0523 -179.964 -65.7534 -6.15383 183.707 -49.092 153.849 252.999 GPRESSURE: 457760 126.471 -49.4027 -258.761 -34.7754 63.7903 212.764 13.4402 139.47 216.905 PRESSAVG: 457760 -47.9262 -5.26002 -80.8907 -21.8441 42.3233 34.2063 72.8204 80.0936 -83.3751 GPRESSAVG: 457760 -44.1394 -9.86886 -88.5605 -22.338 37.652 26.7974 70.2628 84.2703 -81.5141 TIMING: 457760 CPU: 1385.04, 0.00290876/step Wall: 1385.04, 0.00290876/step, 0.0341294 hours remaining, 207.410156 MB of memory in use. ENERGY: 457760 749.1450 2089.2231 1984.7995 109.0377 -206389.9262 18064.0000 114.4565 0.0000 34231.4621 -149047.8023 298.9519 -183279.2645 -148950.6020 299.2082 103.5795 135.7221 556290.3574 -29.6594 -29.3338 PRESSURE: 457800 -188.807 117.73 -42.4404 108.953 227.151 193.614 89.075 35.5112 -71.8403 GPRESSURE: 457800 -141.563 44.8026 -32.5737 103.284 244.194 285.124 -23.6923 -33.2527 -36.2501 PRESSAVG: 457800 -18.4244 138.991 -116.994 120.526 53.9922 87.8402 7.1577 -10.0043 100.591 GPRESSAVG: 457800 -24.2903 137.771 -116.482 114.781 54.4708 94.8914 9.4147 -17.1628 106.159 TIMING: 457800 CPU: 1385.16, 0.00289357/step Wall: 1385.16, 0.00289357/step, 0.0339191 hours remaining, 207.410156 MB of memory in use. ENERGY: 457800 759.3786 2124.2569 1974.8088 123.2491 -206177.6091 17877.6378 110.8743 0.0000 34107.8420 -149099.5617 297.8723 -183207.4037 -149004.7147 299.0025 -11.1656 22.1270 556710.3094 45.3864 45.4466 PRESSURE: 457840 80.1253 -54.7048 -108.509 -99.9374 -155.755 327.518 -14.4811 56.0888 -416.471 GPRESSURE: 457840 140.46 9.87632 -52.2809 -64.3796 -101.124 421.589 -28.1923 18.5009 -435.789 PRESSAVG: 457840 -13.7472 119.831 -55.3704 84.3742 64.459 143.036 62.9854 -74.891 -98.5153 GPRESSAVG: 457840 -6.06213 120.178 -48.3704 86.9777 61.7568 136.753 66.1259 -74.1085 -103.886 TIMING: 457840 CPU: 1385.28, 0.00294109/step Wall: 1385.28, 0.00294109/step, 0.0344434 hours remaining, 207.410156 MB of memory in use. ENERGY: 457840 772.8745 2100.7400 1955.4462 116.5130 -206141.9161 17695.1632 115.8854 0.0000 34405.4723 -148979.8216 300.4715 -183385.2938 -148878.0004 300.5545 -164.0334 -132.1510 557394.9685 -15.9345 -16.0638 PRESSURE: 457880 81.5323 -158.892 146.369 -184.535 143.698 162.418 134.914 -8.86394 -19.4056 GPRESSURE: 457880 197.434 -186.93 100.89 -299.656 59.3891 253.551 96.4997 -76.1756 38.204 PRESSAVG: 457880 173.762 -2.48376 8.59556 -37.0307 -62.1569 269.133 56.4528 34.0836 -23.0133 GPRESSAVG: 457880 166.133 1.85839 5.70043 -46.2513 -55.8009 265.828 47.9812 37.5175 -23.3044 TIMING: 457880 CPU: 1385.39, 0.0029063/step Wall: 1385.39, 0.0029063/step, 0.0340037 hours remaining, 207.410156 MB of memory in use. ENERGY: 457880 719.1285 2107.5728 1994.9551 118.8545 -206375.2133 17938.2095 107.9559 0.0000 34349.1333 -149039.4037 299.9795 -183388.5370 -148948.0865 299.9501 68.6083 98.3424 556122.0071 29.5306 29.0091 PRESSURE: 457920 217.635 27.5609 180.479 70.9144 -78.2138 83.4241 93.7832 -33.9009 -37.1615 GPRESSURE: 457920 261.819 145.574 279.971 19.17 -66.4549 57.8211 49.0733 -8.05805 6.68284 PRESSAVG: 457920 95.4965 104.451 162.354 119.431 -18.5874 204.523 93.8825 54.7363 -89.024 GPRESSAVG: 457920 93.8467 101.03 155.694 133.956 -14.065 201.548 96.771 56.5723 -91.5121 TIMING: 457920 CPU: 1385.51, 0.00294664/step Wall: 1385.51, 0.00294664/step, 0.0344429 hours remaining, 207.410156 MB of memory in use. ENERGY: 457920 774.2444 2053.2728 1963.0425 111.5278 -206294.6751 17945.7251 113.6110 0.0000 34287.4247 -149045.8268 299.4406 -183333.2516 -148949.5721 299.9925 34.0866 67.3488 555282.9558 -4.0383 -3.9101 PRESSURE: 457960 -126.53 -86.0801 36.8243 -42.2257 55.5197 -7.57496 -48.9613 -72.6611 61.0505 GPRESSURE: 457960 -102.508 -11.0564 78.7215 -109.672 83.9605 -39.7332 -65.8476 -50.9035 119.861 PRESSAVG: 457960 10.2453 -6.2645 119.039 29.4557 -42.0716 77.7256 32.6085 -19.4217 86.222 GPRESSAVG: 457960 19.0107 -8.58912 120.59 24.4749 -53.176 71.9359 26.8199 -21.2238 87.4061 TIMING: 457960 CPU: 1385.63, 0.00290983/step Wall: 1385.63, 0.00290983/step, 0.0339803 hours remaining, 207.410156 MB of memory in use. ENERGY: 457960 757.9649 2054.8443 1964.9426 112.0159 -206073.5637 17828.5310 119.9578 0.0000 34260.0946 -148975.2126 299.2019 -183235.3072 -148877.4813 299.9148 -3.3200 33.7712 555066.6881 18.1319 17.7469 PRESSURE: 458000 -75.3619 -175.119 104.429 -151.687 -297.547 -12.1723 -44.0183 -47.2823 75.9686 GPRESSURE: 458000 -40.5994 -229.915 115.816 -60.0106 -191.133 -27.6585 -11.1805 -3.40924 31.6757 PRESSAVG: 458000 31.6005 -118.003 -43.4494 -84.3822 2.00707 -3.36001 -168.224 -47.5705 63.1092 GPRESSAVG: 458000 28.4901 -113.659 -47.2967 -85.9644 5.7939 6.84102 -160.355 -46.298 61.935 TIMING: 458000 CPU: 1385.75, 0.00300526/step Wall: 1385.75, 0.00300526/step, 0.0350614 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: 458000 703.3392 2025.9023 1978.5702 111.9852 -206021.1524 17662.2422 120.4218 0.0000 34355.2379 -149063.4536 300.0328 -183418.6915 -148970.7966 299.5723 -98.9802 -66.6857 555534.2520 32.2389 32.0730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 458000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 458000 WRITING COORDINATES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 458000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 458040 -251.401 -106.543 123.315 -84.4762 50.2109 33.6856 -2.59926 13.694 -377.879 GPRESSURE: 458040 -203.155 -159.905 163.635 -87.0016 78.0612 36.8689 27.3145 -65.9897 -347.461 PRESSAVG: 458040 -148.574 -23.0285 122.171 -2.70576 33.9222 -53.5836 -18.8339 -79.866 -39.6789 GPRESSAVG: 458040 -151.702 -34.9767 131.418 -0.101853 33.1946 -56.5372 -18.1039 -77.2747 -35.6194 TIMING: 458040 CPU: 1385.91, 0.00404516/step Wall: 1385.91, 0.00404516/step, 0.0471485 hours remaining, 207.410156 MB of memory in use. ENERGY: 458040 738.9377 2066.0285 1959.4230 121.9918 -205786.2396 17495.3673 115.0403 0.0000 34146.1644 -149143.2866 298.2069 -183289.4510 -149050.2471 298.9390 -193.0231 -157.5183 556284.3662 -51.4434 -51.3755 PRESSURE: 458080 -5.75031 -65.278 187.18 23.9601 -51.2233 -285.54 118.567 -224.867 -18.9214 GPRESSURE: 458080 8.52787 -79.4225 132.764 -6.05501 -30.0228 -336.055 82.359 -232.666 29.5835 PRESSAVG: 458080 6.21209 -54.4929 51.9205 -7.18997 60.9481 23.2125 -39.9223 44.3496 -103.374 GPRESSAVG: 458080 6.11336 -45.6562 44.0446 -15.3993 61.8634 26.6506 -39.9613 41.5984 -104.759 TIMING: 458080 CPU: 1386.03, 0.00293086/step Wall: 1386.03, 0.00293086/step, 0.0341283 hours remaining, 207.410156 MB of memory in use. ENERGY: 458080 714.8395 2082.7254 1985.9124 112.0990 -206091.9647 17729.1753 116.5557 0.0000 34212.2177 -149138.4397 298.7838 -183350.6575 -149038.0678 297.9409 -25.2983 2.6962 556632.6040 -12.0713 -12.2608 PRESSURE: 458120 -246.688 -128.17 98.9773 -55.9038 -138.035 -159.382 20.5473 -6.75581 -156.638 GPRESSURE: 458120 -293.933 -151.024 198.513 -50.1093 -28.376 -116.944 25.1906 -18.6775 -118.934 PRESSAVG: 458120 -33.2364 -89.5974 82.8905 5.74152 35.0383 -165.038 2.88448 -62.1874 -26.0938 GPRESSAVG: 458120 -34.717 -99.8522 95.4872 16.1199 32.9448 -168.404 -4.24641 -72.8556 -21.9175 TIMING: 458120 CPU: 1386.15, 0.00297207/step Wall: 1386.15, 0.00297207/step, 0.0345751 hours remaining, 207.410156 MB of memory in use. ENERGY: 458120 759.6811 2065.7449 1976.0124 138.9492 -205935.2915 17630.3625 125.0011 0.0000 34164.9755 -149074.5650 298.3712 -183239.5405 -148973.9536 299.1206 -180.4540 -147.0811 557182.2971 -8.0973 -7.8965 PRESSURE: 458160 -91.4371 -44.9338 40.6612 44.17 161.932 -87.7473 42.9152 56.6177 -80.28 GPRESSURE: 458160 21.7224 -32.2631 1.55799 -28.6983 170.5 -110.131 0.366635 71.3597 -122.474 PRESSAVG: 458160 -4.79276 -95.2628 36.527 -23.9183 193.513 -209.855 7.09756 -38.2103 -57.5067 GPRESSAVG: 458160 -1.16503 -88.3814 27.2058 -27.765 193.584 -208.208 13.75 -28.3472 -62.0247 TIMING: 458160 CPU: 1386.26, 0.00290659/step Wall: 1386.26, 0.00290659/step, 0.0337811 hours remaining, 207.410156 MB of memory in use. ENERGY: 458160 774.2169 2032.0450 1983.9718 109.0850 -206009.4952 17807.6472 117.3823 0.0000 34216.3957 -148968.7512 298.8203 -183185.1470 -148873.2528 299.1158 -3.2619 23.2496 557318.8955 43.7378 43.4648 PRESSURE: 458200 -455.636 105.374 162.923 160.176 -132.062 -82.0037 141.549 -74.6292 -259.169 GPRESSURE: 458200 -408.523 169.976 149.139 154.033 -135.181 -64.0576 137.515 -100.222 -209.338 PRESSAVG: 458200 30.982 -26.3304 85.9453 55.1945 56.6094 -145.343 75.9279 -58.4689 -126.752 GPRESSAVG: 458200 26.1037 -26.9512 93.9918 58.8171 56.5562 -155.96 60.4185 -56.7224 -123.525 TIMING: 458200 CPU: 1386.38, 0.00288296/step Wall: 1386.38, 0.00288296/step, 0.0334744 hours remaining, 207.410156 MB of memory in use. ENERGY: 458200 734.1290 2077.0623 1955.0207 114.2939 -205511.8063 17457.7954 119.1853 0.0000 34056.3804 -148997.9392 297.4228 -183054.3196 -148903.1411 299.6166 -282.2887 -251.0141 558926.9903 -13.0536 -13.6216 PRESSURE: 458240 -86.9496 79.5865 81.6026 98.4146 -82.3497 121.129 70.5792 8.26166 -146.188 GPRESSURE: 458240 29.7799 59.5577 42.5156 -40.9918 -103.344 189.716 83.6592 -41.2467 -143.66 PRESSAVG: 458240 -1.5522 2.32059 21.6434 36.1211 64.4372 39.4814 25.8018 -27.4779 -71.8366 GPRESSAVG: 458240 3.59902 2.62509 9.06794 36.7654 69.2579 54.9526 41.0963 -30.2912 -81.2835 TIMING: 458240 CPU: 1386.5, 0.00292976/step Wall: 1386.5, 0.00292976/step, 0.0339853 hours remaining, 207.410156 MB of memory in use. ENERGY: 458240 688.4434 2124.1553 1967.3521 112.1774 -206097.6478 17775.0955 113.6654 0.0000 34293.9188 -149022.8399 299.4973 -183316.7587 -148931.8101 300.2050 -105.1623 -72.4081 557841.8642 -2.9838 -2.8089 PRESSURE: 458280 -175.684 93.9719 -9.41282 88.7694 -298.041 7.05082 -24.6686 -211.158 18.0916 GPRESSURE: 458280 -164.373 118.5 0.286332 73.1757 -289.381 -10.7648 -67.76 -263.959 101.448 PRESSAVG: 458280 156.022 6.70196 14.3268 20.3465 -39.8819 -7.16424 -9.99737 -165.221 24.3638 GPRESSAVG: 458280 157.19 11.5599 28.9903 17.7647 -41.8307 -8.5816 -11.7194 -165.461 24.9315 TIMING: 458280 CPU: 1386.61, 0.00294138/step Wall: 1386.61, 0.00294138/step, 0.0340873 hours remaining, 207.410156 MB of memory in use. ENERGY: 458280 695.9197 2061.6132 1961.8692 121.3874 -206052.3537 17613.4721 113.5314 0.0000 34358.5692 -149125.9915 300.0619 -183484.5608 -149015.7409 300.5387 -151.8777 -117.4353 558661.9304 46.8345 46.7635 PRESSURE: 458320 -71.5888 131.656 -201.95 109.299 -109.359 323.592 -207.18 20.1519 34.7712 GPRESSURE: 458320 -62.3837 112.854 -151.922 75.6248 -103.858 384.285 -135.196 -27.3855 120.568 PRESSAVG: 458320 -42.7336 114.579 -125.387 98.4323 -132.381 180.413 -134.634 -84.1484 43.811 GPRESSAVG: 458320 -45.4875 106.586 -130.729 92.7806 -132.427 177.887 -135.059 -80.0309 47.5821 TIMING: 458320 CPU: 1386.73, 0.00290195/step Wall: 1386.73, 0.00290195/step, 0.0335982 hours remaining, 207.410156 MB of memory in use. ENERGY: 458320 738.2018 2068.9535 1972.2933 112.3218 -206030.9757 17705.7588 117.9677 0.0000 34104.0827 -149211.3961 297.8394 -183315.4788 -149113.7519 299.4631 -48.7255 -15.2244 558268.7758 -43.7678 -43.4442 PRESSURE: 458360 -6.90936 338.305 -104.316 288.403 -171.089 290.136 -70.6442 66.0275 105.987 GPRESSURE: 458360 3.50318 342.363 -146.898 228.374 -147.063 265.969 -63.0434 37.816 167.129 PRESSAVG: 458360 -58.3313 150.363 -38.6115 109.848 -87.1706 191.838 -18.8917 -89.1346 233.308 GPRESSAVG: 458360 -51.9733 149.593 -37.6565 115.983 -87.3861 194.02 -21.8745 -90.1957 226.234 TIMING: 458360 CPU: 1386.85, 0.00292796/step Wall: 1386.85, 0.00292796/step, 0.0338667 hours remaining, 207.410156 MB of memory in use. ENERGY: 458360 736.7915 2127.7567 1953.2582 95.1153 -206240.0192 17905.5834 118.2973 0.0000 34127.7380 -149175.4787 298.0460 -183303.2167 -149087.2662 298.9846 -24.0036 7.8567 558392.9167 29.2688 28.9581 PRESSURE: 458400 74.9575 94.2364 -111.327 -1.36345 68.2422 37.1146 -70.68 -8.56778 -98.3071 GPRESSURE: 458400 63.8198 40.7692 -23.3131 -48.6331 57.1469 64.6151 -73.264 -74.5415 14.9754 PRESSAVG: 458400 23.6195 144.118 -58.932 71.1414 -38.7309 181.704 -32.5162 32.0551 -34.1742 GPRESSAVG: 458400 23.4465 143.997 -55.4322 77.3827 -38.7343 191.126 -36.0531 23.0163 -33.224 TIMING: 458400 CPU: 1386.96, 0.00290102/step Wall: 1386.96, 0.00290102/step, 0.0335229 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: 458400 702.9422 2090.6738 1989.2850 133.1368 -206411.4754 17911.7793 112.7348 0.0000 34282.1592 -149188.7644 299.3946 -183470.9236 -149094.3150 299.0604 14.9642 45.3140 558529.7413 -16.4285 -16.1706 PRESSURE: 458440 15.2882 65.9372 -32.4644 -45.9119 -113.29 -20.3089 20.9693 73.2826 -80.565 GPRESSURE: 458440 119.266 61.4089 23.1136 -10.562 -90.4438 -32.2582 21.8778 62.3674 -107.173 PRESSAVG: 458440 132.591 111.948 -125.149 4.00317 16.2054 56.6348 -71.287 88.3652 -143.139 GPRESSAVG: 458440 124.965 113.192 -131.762 1.83464 20.1453 42.1956 -66.2269 89.0525 -139.77 TIMING: 458440 CPU: 1387.08, 0.00291152/step Wall: 1387.08, 0.00291152/step, 0.0336119 hours remaining, 207.410156 MB of memory in use. ENERGY: 458440 752.2628 2128.2312 1975.0581 112.1402 -206177.9927 17829.5155 114.9833 0.0000 34136.7931 -149129.0086 298.1251 -183265.8016 -149029.1215 298.5453 -59.5222 -26.1169 558223.7486 1.8859 1.7799 PRESSURE: 458480 10.5584 113.766 -224.056 30.9493 39.536 -102.647 -157.38 -41.7921 -136.929 GPRESSURE: 458480 27.9789 97.5263 -184.346 48.5758 23.6306 -70.94 -153.452 -31.2758 -44.0529 PRESSAVG: 458480 158.743 9.40344 -100.974 -87.7307 -9.78083 -72.3034 -43.437 18.489 -207.107 GPRESSAVG: 458480 155.272 12.2146 -101.937 -85.033 -14.1573 -70.5948 -35.6768 25.5635 -198.599 TIMING: 458480 CPU: 1387.2, 0.0029457/step Wall: 1387.2, 0.0029457/step, 0.0339738 hours remaining, 207.410156 MB of memory in use. ENERGY: 458480 744.9752 2044.3083 1996.5236 119.1202 -206433.6425 17766.9446 104.9075 0.0000 34467.9502 -149188.9129 301.0172 -183656.8631 -149088.2427 299.4258 -28.9448 2.5189 556942.6927 -19.3815 -19.1616 PRESSURE: 458520 -76.6833 188.812 -48.1994 167.24 -316.745 -203.686 75.0611 -117.362 -29.4487 GPRESSURE: 458520 -70.3654 229.171 -30.3269 180.949 -299.286 -78.6574 40.8719 -208.835 43.4833 PRESSAVG: 458520 55.5707 229.834 -84.8802 176.026 60.7815 -185.818 9.64587 -123.068 -29.5441 GPRESSAVG: 458520 59.8502 230.041 -87.1739 170.659 60.4129 -176.861 -0.329642 -126.476 -34.4755 TIMING: 458520 CPU: 1387.31, 0.00292877/step Wall: 1387.31, 0.00292878/step, 0.033746 hours remaining, 207.410156 MB of memory in use. ENERGY: 458520 694.6805 2105.2599 1969.5591 118.0022 -206287.7416 17813.8142 109.6771 0.0000 34314.5233 -149162.2252 299.6773 -183476.7485 -149065.1936 299.1557 -140.9589 -108.7225 557635.2940 28.9360 28.5958 PRESSURE: 458560 -59.7561 18.2325 -38.446 39.6046 -66.9156 29.3796 67.3863 101.248 210.544 GPRESSURE: 458560 -6.88551 -51.6517 -32.6904 76.9908 -78.2958 42.9244 66.5613 18.8722 254.861 PRESSAVG: 458560 106.439 54.5132 -115.033 56.9307 -124.522 -91.1619 -5.36441 0.0450715 34.7159 GPRESSAVG: 458560 108.055 51.1593 -116.66 62.6119 -127.528 -98.5429 5.4107 -1.75455 37.2858 TIMING: 458560 CPU: 1387.43, 0.00292547/step Wall: 1387.43, 0.00292547/step, 0.0336754 hours remaining, 207.410156 MB of memory in use. ENERGY: 458560 712.4845 2093.5933 2006.6794 128.8994 -206610.1549 18042.9681 117.4298 0.0000 34285.8079 -149222.2925 299.4265 -183508.1004 -149124.6409 298.9534 27.9575 56.5599 557245.0023 5.5444 5.9376 PRESSURE: 458600 -133.046 68.9285 -157.515 62.6022 -152.63 -154.078 -6.74152 -154.025 26.9074 GPRESSURE: 458600 -55.7171 92.1536 -193.442 108.824 -82.0649 -136.439 -13.0908 -118.616 -13.7175 PRESSAVG: 458600 -109.337 50.0502 -116.225 70.3979 -101.063 -95.8603 6.22827 -64.6469 163.649 GPRESSAVG: 458600 -110.356 46.4966 -115.354 71.5286 -96.014 -90.8305 6.71992 -67.0995 160.512 TIMING: 458600 CPU: 1387.55, 0.00291248/step Wall: 1387.55, 0.00291248/step, 0.0334935 hours remaining, 207.410156 MB of memory in use. ENERGY: 458600 727.5193 2047.7196 1998.2855 127.6120 -206156.1123 17814.0954 117.8037 0.0000 34148.2567 -149174.8201 298.2252 -183323.0768 -149079.2677 298.4336 -86.2561 -50.4999 557806.0129 -15.5836 -15.2860 PRESSURE: 458640 170.818 214.602 -180.289 132.765 52.6868 -94.3732 -103.513 -165.392 129.963 GPRESSURE: 458640 197.051 255.241 -154.348 108.518 79.5285 -105.221 6.1155 -175.995 179.517 PRESSAVG: 458640 -29.193 237.001 -142.267 190.73 -20.3886 -14.2776 -16.0084 -61.7611 -15.1298 GPRESSAVG: 458640 -32.6059 245.088 -146.077 177.751 -18.4344 -18.1497 -6.76903 -50.6045 -12.2067 TIMING: 458640 CPU: 1387.66, 0.00290771/step Wall: 1387.66, 0.0029077/step, 0.0334063 hours remaining, 207.410156 MB of memory in use. ENERGY: 458640 693.7398 2050.4882 2000.9885 119.4026 -206482.6345 18070.4777 103.5832 0.0000 34248.3096 -149195.6448 299.0990 -183443.9545 -149097.3029 298.2707 117.8225 152.0323 556965.1302 -21.5705 -21.0823 PRESSURE: 458680 -261.613 78.7183 -11.9046 -26.5517 -159.587 -109.74 76.3289 -186.644 264.588 GPRESSURE: 458680 -194.522 154.204 -115.923 -85.4833 -189.397 -101.076 142.388 -182.238 315.927 PRESSAVG: 458680 -16.1967 120.131 72.9397 24.8246 -8.8154 -44.5036 145.653 -132.205 124.771 GPRESSAVG: 458680 -10.0066 110.547 79.2571 31.5707 -13.2065 -41.7389 132.036 -135.726 122.39 TIMING: 458680 CPU: 1387.78, 0.0029556/step Wall: 1387.78, 0.00295561/step, 0.0339238 hours remaining, 207.410156 MB of memory in use. ENERGY: 458680 725.6244 2086.9687 1964.6202 116.2809 -206221.3891 17799.5443 105.7296 0.0000 34214.6315 -149207.9894 298.8049 -183422.6210 -149119.5896 299.0354 -52.2040 -22.6641 556956.2056 33.2528 33.0591 PRESSURE: 458720 -198.796 -4.46331 -197.844 -60.7336 -218.511 -261.289 -125.575 -269.431 -48.2321 GPRESSURE: 458720 -118.573 19.3363 -151.502 -52.9467 -260.077 -216.488 -56.3653 -234.083 18.7305 PRESSAVG: 458720 -96.7967 102.748 -146.505 15.5744 -78.5106 -54.353 -65.8127 -98.8863 109.088 GPRESSAVG: 458720 -92.8449 109.102 -142.673 10.3638 -82.3135 -59.8728 -62.5347 -94.2883 109.34 TIMING: 458720 CPU: 1387.9, 0.0029096/step Wall: 1387.9, 0.0029096/step, 0.0333635 hours remaining, 207.410156 MB of memory in use. ENERGY: 458720 747.0739 2070.2066 1996.0756 126.8467 -206044.3376 17557.7740 102.1200 0.0000 34155.5549 -149288.6859 298.2890 -183444.2408 -149196.2534 298.9967 -155.1795 -119.9731 557045.7177 -22.0731 -21.9395 PRESSURE: 458760 -103.104 64.433 -90.8058 3.69404 -286.881 69.2827 -73.0625 -4.37668 146.868 GPRESSURE: 458760 -101.178 32.0865 -70.034 2.03776 -249.544 -29.0703 -33.6351 30.3995 214.991 PRESSAVG: 458760 -42.2287 -41.4729 -65.4618 -87.6428 -172.424 -19.4871 -25.5507 -55.9977 133.115 GPRESSAVG: 458760 -46.8084 -44.5624 -61.2739 -84.4012 -174.241 -15.7849 -32.52 -59.4552 138.186 TIMING: 458760 CPU: 1388.01, 0.00291175/step Wall: 1388.01, 0.00291175/step, 0.0333558 hours remaining, 207.410156 MB of memory in use. ENERGY: 458760 708.6583 2032.2218 1980.1637 108.5839 -206064.7863 17700.3149 112.3733 0.0000 34151.0024 -149271.4680 298.2492 -183422.4704 -149181.7267 298.1684 -81.0389 -45.2437 557028.4341 -27.1793 -27.6212 PRESSURE: 458800 -295.417 62.3489 -161.751 -6.45395 -32.6906 -9.34228 -166.784 -147.985 3.81414 GPRESSURE: 458800 -262.705 15.4386 -112.577 -23.2579 -17.0193 -10.7545 -177.057 -91.7678 56.3564 PRESSAVG: 458800 12.9565 16.1455 20.4376 -49.9346 -76.2618 61.0064 28.8992 -45.8456 107.903 GPRESSAVG: 458800 11.198 18.2505 12.5245 -55.944 -74.1321 60.9493 29.0648 -53.1541 108.322 TIMING: 458800 CPU: 1388.13, 0.00294963/step Wall: 1388.13, 0.00294963/step, 0.0337569 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: 458800 766.0046 2063.8601 1990.9683 113.7237 -206193.6882 17689.5993 110.3182 0.0000 34206.5034 -149252.7106 298.7339 -183459.2140 -149152.4329 299.4502 -108.0977 -74.4561 556586.2369 14.8659 15.1293 PRESSURE: 458840 -182.122 266.848 167.756 196.891 -123.78 226.806 175.769 66.292 78.9573 GPRESSURE: 458840 -127.341 306.187 100.793 179.411 -90.752 187.477 154.867 6.24315 99.9278 PRESSAVG: 458840 -46.1321 40.6532 -33.3591 -30.5836 -44.9153 118.591 -32.0043 -32.9613 4.81456 GPRESSAVG: 458840 -40.4285 34.7508 -44.9165 -24.8039 -40.3639 119.667 -24.3587 -30.6124 -6.53726 TIMING: 458840 CPU: 1388.25, 0.00291947/step Wall: 1388.25, 0.00291947/step, 0.0333793 hours remaining, 207.410156 MB of memory in use. ENERGY: 458840 762.9893 2080.6853 1989.6571 106.4535 -206433.6192 17690.8764 111.6888 0.0000 34373.3384 -149317.9304 300.1909 -183691.2688 -149223.0125 299.2297 -75.6482 -39.3884 555984.5861 -28.7443 -29.1099 PRESSURE: 458880 -174.89 -4.63772 -24.6245 -26.2797 -93.9316 311.699 -64.5822 211.62 -276.787 GPRESSURE: 458880 -136.433 47.9534 70.6028 -66.2356 -24.259 323.702 -131.253 203.617 -284.702 PRESSAVG: 458880 0.14162 91.8966 48.8155 57.3822 -126.753 185.594 47.568 68.6612 44.8047 GPRESSAVG: 458880 -3.22325 102.579 60.7586 61.4115 -127.152 176.958 41.298 76.2937 49.5372 TIMING: 458880 CPU: 1388.37, 0.00290758/step Wall: 1388.37, 0.00290758/step, 0.033211 hours remaining, 207.410156 MB of memory in use. ENERGY: 458880 747.3630 2020.9480 1974.7346 106.0167 -205901.6740 17459.6333 113.7968 0.0000 34177.1131 -149302.0684 298.4772 -183479.1815 -149199.8123 298.3567 -181.8695 -148.4648 556109.8582 -27.2690 -26.9459 PRESSURE: 458920 179.334 -7.58688 42.8733 26.4932 -59.95 116.941 40.552 113.503 128.311 GPRESSURE: 458920 184.87 21.7498 63.5845 -11.3523 1.17846 134.256 39.6766 199.799 157.32 PRESSAVG: 458920 90.9832 -22.9263 73.0098 -29.3525 -61.4876 126.458 36.7155 73.1703 71.5759 GPRESSAVG: 458920 87.7253 -30.7852 73.0397 -26.7429 -58.4182 131.199 32.3444 72.7017 70.4781 TIMING: 458920 CPU: 1388.49, 0.00301879/step Wall: 1388.49, 0.00301879/step, 0.0344478 hours remaining, 207.410156 MB of memory in use. ENERGY: 458920 739.1319 2097.9049 1994.8209 119.1035 -206733.5436 18110.0971 121.9528 0.0000 34277.6731 -149272.8593 299.3554 -183550.5325 -149174.2669 298.6632 82.5650 114.4561 555586.1899 33.6905 33.2617 PRESSURE: 458960 -231.091 61.8247 14.419 167.859 -546.707 101.53 -8.30585 143.189 -53.27 GPRESSURE: 458960 -237.053 46.162 -38.1569 195.216 -476.869 131.894 75.2325 199.395 -21.2063 PRESSAVG: 458960 9.13727 -2.54157 37.5107 72.29 -112.702 100.57 38.4739 130.511 93.9288 GPRESSAVG: 458960 9.13335 4.79453 26.7087 64.4942 -112.413 105.516 45.2667 134.777 94.1829 TIMING: 458960 CPU: 1388.6, 0.00294218/step Wall: 1388.6, 0.00294218/step, 0.0335409 hours remaining, 207.410156 MB of memory in use. ENERGY: 458960 752.4986 2096.9434 1962.2716 117.8988 -205944.2799 17417.0930 124.1912 0.0000 34141.3296 -149332.0537 298.1647 -183473.3833 -149235.2607 298.3616 -277.0226 -245.0426 557197.1383 -3.2121 -3.0323 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 459000 WRITING COORDINATES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 459000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 459000 -37.5431 -60.2333 -108.632 35.1699 -74.8314 -52.9652 -230.256 -49.6267 108.748 GPRESSURE: 459000 -6.22556 -65.1412 -115.455 45.3348 -50.8717 -109.529 -207.034 24.574 157.865 PRESSAVG: 459000 -121.161 -79.9819 -69.9749 24.5314 -91.7182 62.0119 -137.456 73.0273 176.968 GPRESSAVG: 459000 -113.128 -77.4032 -55.7428 25.8639 -97.7493 56.2791 -135.002 61.8477 174.005 TIMING: 459000 CPU: 1388.83, 0.00562636/step Wall: 1388.83, 0.00562636/step, 0.064078 hours remaining, 207.535156 MB of memory in use. ENERGY: 459000 730.4366 2121.1282 1978.6580 111.3491 -206641.5218 17978.5545 118.3309 0.0000 34242.5419 -149360.5226 299.0486 -183603.0645 -149260.9357 299.1608 -1.2090 33.5892 555928.2341 -11.9705 -12.2906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 459000 PRESSURE: 459040 -107.141 11.1436 186.332 56.471 215.042 -63.6037 83.3737 -86.8006 -111.3 GPRESSURE: 459040 -60.1375 7.23508 99.8669 122.898 237.587 -18.5451 152.581 -68.6295 -76.3987 PRESSAVG: 459040 -32.4306 -61.0761 97.6544 14.9846 6.673 -9.71865 -31.5184 -14.8255 12.0784 GPRESSAVG: 459040 -35.8804 -67.845 88.0684 18.933 4.60326 -14.5658 -31.419 -14.7375 18.3017 TIMING: 459040 CPU: 1388.99, 0.0039062/step Wall: 1388.99, 0.0039062/step, 0.0444439 hours remaining, 207.535156 MB of memory in use. ENERGY: 459040 729.3108 2076.2548 1973.2835 111.9399 -206414.8771 17850.5769 107.4559 0.0000 34111.7576 -149454.2977 297.9065 -183566.0553 -149355.7531 298.2837 -1.1327 33.6837 556005.2833 -4.5598 -4.3252 PRESSURE: 459080 -23.3628 -23.733 -158.491 -48.3407 226.85 127.016 -217.402 60.0958 12.3532 GPRESSURE: 459080 -14.693 9.7072 -196.442 -104.258 252.182 60.5774 -185.435 27.7258 74.2886 PRESSAVG: 459080 -11.5624 -70.0857 75.1555 -65.3582 -61.632 96.6256 -8.76897 49.1522 105.369 GPRESSAVG: 459080 -17.4125 -83.3123 81.5113 -61.4365 -60.2821 100.805 -15.8971 51.8925 109.156 TIMING: 459080 CPU: 1389.1, 0.00291715/step Wall: 1389.1, 0.00291715/step, 0.0331583 hours remaining, 207.535156 MB of memory in use. ENERGY: 459080 726.1525 2117.4042 1955.0470 113.3754 -206582.7377 17941.0665 102.3182 0.0000 34150.4927 -149476.8812 298.2447 -183627.3739 -149382.3871 298.6648 71.9467 103.9260 556051.9405 10.7248 10.4872 PRESSURE: 459120 -122.049 103.148 -112.714 5.19618 -37.0314 -185.043 -58.2818 -225.295 -237.414 GPRESSURE: 459120 -56.8503 52.7926 -88.8535 25.5315 -18.4374 -115.438 51.7331 -187.279 -221.784 PRESSAVG: 459120 46.8812 45.0112 -2.15354 -17.9877 -65.2603 -18.7574 22.3247 -84.9118 -9.73039 GPRESSAVG: 459120 48.9959 50.4291 -6.33338 -23.6917 -65.5195 -23.4225 36.2122 -79.3368 -12.834 TIMING: 459120 CPU: 1389.22, 0.00296546/step Wall: 1389.22, 0.00296546/step, 0.0336744 hours remaining, 207.535156 MB of memory in use. ENERGY: 459120 738.3034 2043.7054 1981.0997 108.2909 -206365.3734 17912.3974 110.3560 0.0000 34051.2495 -149419.9711 297.3780 -183471.2206 -149324.8800 298.0699 -132.1649 -99.0237 557247.1269 -9.3698 -9.7859 PRESSURE: 459160 58.9834 192.308 21.9267 123.929 -9.49511 -152.7 62.2582 -68.738 11.0147 GPRESSURE: 459160 22.207 213.746 -1.29973 108.59 96.1534 -141.4 61.7931 -75.304 35.9791 PRESSAVG: 459160 -139.868 126.569 -83.6395 33.1306 119.783 -28.5602 -45.4429 -14.1517 28.4626 GPRESSAVG: 459160 -145.588 127.291 -75.3622 37.829 125.01 -19.6456 -60.518 -19.0344 30.1102 TIMING: 459160 CPU: 1389.34, 0.00293025/step Wall: 1389.34, 0.00293025/step, 0.0332421 hours remaining, 207.535156 MB of memory in use. ENERGY: 459160 692.0556 2001.3025 1991.4613 123.4953 -206338.0882 17866.2724 116.7452 0.0000 34180.5397 -149366.2161 298.5072 -183546.7559 -149266.3190 298.0118 20.1677 51.4465 557244.9439 2.7926 3.1773 PRESSURE: 459200 -269.14 16.4413 101.434 -50.01 -88.4739 10.231 86.4592 157.203 -98.4493 GPRESSURE: 459200 -174.369 53.4034 88.8664 -67.545 -123.335 -17.6715 49.531 165.37 -61.0847 PRESSAVG: 459200 -97.2536 32.5099 -19.9341 -26.5427 67.4543 -76.051 0.711405 45.6142 115.694 GPRESSAVG: 459200 -92.2945 50.0254 -18.0342 -40.032 66.4913 -85.381 5.90815 44.726 112.133 TIMING: 459200 CPU: 1389.46, 0.0029501/step Wall: 1389.46, 0.0029501/step, 0.0334345 hours remaining, 207.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 459200 732.5127 2069.7682 1978.1041 120.8808 -206131.3564 17729.8116 118.2313 0.0000 34057.5186 -149324.5291 297.4328 -183382.0478 -149229.2707 298.6725 -152.0209 -119.5962 557997.7120 28.6315 28.7765 PRESSURE: 459240 45.1866 -32.6954 153.425 -62.971 184.113 -6.90159 71.7691 178.829 -98.5759 GPRESSURE: 459240 22.7419 8.24593 96.7892 -66.0466 234.707 68.8437 185.687 199.736 -32.8504 PRESSAVG: 459240 -121.571 11.6236 142.524 -38.4433 -46.9517 -111.029 82.4793 70.5986 63.1588 GPRESSAVG: 459240 -119.247 9.66573 142.644 -27.8727 -45.058 -105.842 81.8454 75.6311 59.9657 TIMING: 459240 CPU: 1389.57, 0.0029246/step Wall: 1389.57, 0.00292459/step, 0.0331129 hours remaining, 207.535156 MB of memory in use. ENERGY: 459240 735.5339 2077.9550 1989.2020 126.0202 -206608.6472 17882.0585 117.0391 0.0000 34334.7432 -149346.0954 299.8539 -183680.8386 -149247.7166 298.8636 43.5747 74.8663 557070.4480 -35.1211 -34.7800 PRESSURE: 459280 -221.912 52.8139 -23.1631 56.2547 -253.945 286.901 -92.5021 324.383 232.07 GPRESSURE: 459280 -165.992 46.8963 4.90257 87.2764 -228.545 369.29 -74.3662 300.957 257.588 PRESSAVG: 459280 -87.8816 -21.4526 127.705 -33.0321 45.01 89.0797 62.8545 212.374 65.5472 GPRESSAVG: 459280 -89.5187 -27.5697 112.494 -37.148 44.7219 87.6202 61.7651 206.996 66.9034 TIMING: 459280 CPU: 1389.69, 0.00292669/step Wall: 1389.69, 0.00292669/step, 0.0331041 hours remaining, 207.535156 MB of memory in use. ENERGY: 459280 750.9499 2050.8055 1986.3876 114.5851 -206111.8285 17715.3651 110.4391 0.0000 34030.8294 -149352.4668 297.1997 -183383.2962 -149257.6029 298.2040 -81.2624 -45.6496 557626.6362 7.5586 7.3689 PRESSURE: 459320 -9.24629 -158.783 29.3884 -85.6979 -5.544 160.438 -4.18681 79.7227 140.073 GPRESSURE: 459320 -65.1504 -145.925 88.2353 -125.022 46.3483 204.836 53.8009 56.3419 239.146 PRESSAVG: 459320 -17.5495 31.4431 34.3676 71.8011 -172.497 178.03 -19.8516 134.349 267.27 GPRESSAVG: 459320 -17.0851 25.5308 41.628 75.2039 -174.374 183.288 -15.1126 141.633 267.259 TIMING: 459320 CPU: 1389.81, 0.00292132/step Wall: 1389.81, 0.00292133/step, 0.033011 hours remaining, 207.535156 MB of memory in use. ENERGY: 459320 782.6092 2027.1520 1997.4272 126.5963 -206208.4355 17926.0462 116.2515 0.0000 33954.0060 -149278.3472 296.5288 -183232.3532 -149184.3752 298.2661 41.7611 73.4480 557069.8530 25.7415 25.2666 PRESSURE: 459360 -320.098 -8.99813 -135.03 67.4452 68.9217 -16.8252 -132.772 -222.164 101.137 GPRESSURE: 459360 -268.222 -26.3417 -52.1814 115.085 124.304 -1.60413 -189.887 -244.017 102.264 PRESSAVG: 459360 -157.323 3.01545 34.8985 82.7964 -5.42528 70.8942 26.7353 -66.5792 202.594 GPRESSAVG: 459360 -157.629 4.23214 39.1883 94.7791 -5.22294 68.0969 25.6423 -76.0355 203.471 TIMING: 459360 CPU: 1389.92, 0.00294204/step Wall: 1389.92, 0.00294204/step, 0.0332123 hours remaining, 207.535156 MB of memory in use. ENERGY: 459360 749.7661 2055.0910 1957.5652 106.3190 -206184.7784 17757.8500 121.8641 0.0000 34146.8339 -149289.4891 298.2128 -183436.3230 -149192.5589 298.4129 -50.0128 -13.8849 557091.2345 13.2818 13.5396 PRESSURE: 459400 -215.631 37.862 -33.4719 112.866 -105.879 123.614 -8.05698 -126.281 133.784 GPRESSURE: 459400 -182.737 39.0597 -65.2192 142.961 -25.3264 152.751 3.66419 -151.604 123.01 PRESSAVG: 459400 -114.787 50.613 -12.3688 124.994 109.416 141.055 4.25197 -89.1469 57.0552 GPRESSAVG: 459400 -114.298 55.8513 -11.0282 112.35 106.524 135.069 -6.34489 -71.7804 59.0877 TIMING: 459400 CPU: 1390.04, 0.00293622/step Wall: 1390.04, 0.00293622/step, 0.033114 hours remaining, 207.535156 MB of memory in use. ENERGY: 459400 705.6808 2037.1818 1998.6485 124.7683 -206223.8761 17715.0984 124.3998 0.0000 34158.0921 -149360.0063 298.3111 -183518.0984 -149258.2920 298.2374 -62.5751 -28.3512 557094.9893 17.2280 17.1045 PRESSURE: 459440 62.5107 18.1201 63.9349 55.6036 272.719 60.6118 116.148 -72.0778 -36.4582 GPRESSURE: 459440 145.149 26.1222 37.4377 92.5853 301.227 74.2384 137.693 -20.3935 -36.6514 PRESSAVG: 459440 -37.7453 -60.3767 36.1558 -9.61555 -21.5582 156.981 63.2698 -52.3652 53.8841 GPRESSAVG: 459440 -39.5508 -70.0859 34.2209 0.367814 -11.4883 171.252 71.7329 -65.7569 45.9758 TIMING: 459440 CPU: 1390.16, 0.00294029/step Wall: 1390.16, 0.00294029/step, 0.0331273 hours remaining, 207.535156 MB of memory in use. ENERGY: 459440 728.3533 2053.4102 1993.4362 122.0341 -206847.9254 18240.1922 124.8514 0.0000 34363.8573 -149221.7909 300.1081 -183585.6482 -149118.0634 298.7365 99.5905 136.5752 556889.6511 -1.8065 -1.6878 PRESSURE: 459480 159.187 30.6947 -81.3506 46.543 356.814 -23.0462 30.3005 -38.6425 -73.4139 GPRESSURE: 459480 223.023 -61.6918 4.14341 139.796 360.306 -35.2938 -2.19749 -57.9993 -32.3435 PRESSAVG: 459480 -21.6239 -19.306 17.8471 10.8011 188.562 27.116 104.593 -31.6625 -174.389 GPRESSAVG: 459480 -17.4229 -14.7698 19.2714 7.08261 181.887 22.6877 103.47 -32.7505 -170.727 TIMING: 459480 CPU: 1390.28, 0.00290333/step Wall: 1390.28, 0.00290333/step, 0.0326786 hours remaining, 207.535156 MB of memory in use. ENERGY: 459480 719.6825 2080.1726 1985.4833 117.2992 -206618.9471 18334.5434 123.3746 0.0000 34022.0337 -149236.3578 297.1229 -183258.3915 -149140.6432 298.5036 147.5292 183.6618 557808.1963 -2.4837 -2.0877 PRESSURE: 459520 83.353 193.872 -53.3619 199.169 -77.337 -108.802 64.2254 -70.8693 -284.008 GPRESSURE: 459520 96.0508 120.553 -18.8157 260.868 -33.2402 -85.9077 30.4238 -1.18915 -231.413 PRESSAVG: 459520 70.0245 64.9852 -80.4687 73.4953 37.3612 -41.6203 47.5798 -18.3431 -74.7143 GPRESSAVG: 459520 68.0595 59.4937 -86.8077 73.7147 40.6136 -46.7633 48.0882 -11.2606 -75.3997 TIMING: 459520 CPU: 1390.39, 0.00289632/step Wall: 1390.39, 0.00289632/step, 0.0325675 hours remaining, 207.535156 MB of memory in use. ENERGY: 459520 735.7195 2025.8977 1991.2438 125.1551 -206644.8091 18170.5167 113.8965 0.0000 34182.4032 -149299.9766 298.5234 -183482.3799 -149198.6123 298.7124 -92.6639 -56.2009 558214.0829 10.8905 11.0911 PRESSURE: 459560 151.839 -7.69095 52.9208 6.75949 145.469 -77.9844 96.2275 -38.3329 -158.322 GPRESSURE: 459560 171.46 37.8362 58.2329 43.718 188.34 -26.0377 112.621 -60.3234 -115.027 PRESSAVG: 459560 72.0821 51.8357 2.7578 75.2936 97.7277 -35.99 73.7651 2.58877 -216.739 GPRESSAVG: 459560 66.0614 49.8233 9.72684 83.5479 99.7654 -34.1277 79.0714 4.18084 -212.741 TIMING: 459560 CPU: 1390.51, 0.00290046/step Wall: 1390.51, 0.00290046/step, 0.0325818 hours remaining, 207.535156 MB of memory in use. ENERGY: 459560 769.7463 2032.4868 1969.5697 109.6849 -206802.2512 18276.3420 111.3832 0.0000 34230.9741 -149302.0642 298.9476 -183533.0382 -149199.0344 298.5566 46.3285 81.5911 557469.7140 -15.6432 -15.6379 PRESSURE: 459600 19.5012 -98.6271 145.588 -132.788 42.9794 -192.723 144.834 -170.934 -32.918 GPRESSURE: 459600 58.3429 -16.418 80.9443 -219.912 78.9045 -144.783 161.487 -92.4621 -11.6168 PRESSAVG: 459600 27.9218 -7.34575 130.12 -14.492 39.5622 -96.3015 155.987 -65.9853 67.2353 GPRESSAVG: 459600 30.1614 4.43416 121.546 -22.7885 39.4204 -100.462 155.276 -64.1776 65.7123 TIMING: 459600 CPU: 1390.63, 0.00293277/step Wall: 1390.63, 0.00293277/step, 0.0329122 hours remaining, 207.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 459600 752.6746 2070.6136 2001.4227 114.2158 -206592.2717 18085.6227 107.1158 0.0000 34112.0355 -149348.5710 297.9089 -183460.6066 -149249.6804 298.8286 9.8542 41.8769 557933.6107 44.9065 45.0980 PRESSURE: 459640 24.1729 114.372 40.9179 33.983 172.485 -5.04647 7.84359 -48.9283 1.25881 GPRESSURE: 459640 -2.59944 106.674 84.6725 -35.9634 264.944 -9.13162 19.3396 -20.7755 46.0256 PRESSAVG: 459640 11.2658 31.0769 107.255 -39.0031 92.2778 66.0473 77.4321 48.4779 -193.118 GPRESSAVG: 459640 11.9749 28.3033 114.405 -48.7936 92.5523 73.1613 74.842 38.4623 -194.126 TIMING: 459640 CPU: 1390.74, 0.0029458/step Wall: 1390.74, 0.0029458/step, 0.0330256 hours remaining, 207.535156 MB of memory in use. ENERGY: 459640 736.2116 2059.5229 2000.2232 110.4791 -206721.7491 18248.9417 109.7015 0.0000 34094.6945 -149361.9746 297.7574 -183456.6691 -149265.7983 298.8203 65.9724 102.7901 557934.3739 -29.8582 -29.8664 PRESSURE: 459680 354.494 20.7829 24.2676 -11.6953 -134.244 59.6998 -1.05326 51.3851 189.946 GPRESSURE: 459680 385.123 89.5942 76.9705 -74.0867 -54.0719 84.6188 -59.4002 -37.9797 185.483 PRESSAVG: 459680 14.0279 29.7991 45.4816 -30.7685 -61.9527 -54.4358 21.8032 -87.971 139.454 GPRESSAVG: 459680 18.706 16.0432 40.4921 -28.7263 -66.156 -52.9524 19.9157 -90.1805 136.381 TIMING: 459680 CPU: 1390.86, 0.00294224/step Wall: 1390.86, 0.00294224/step, 0.0329531 hours remaining, 207.535156 MB of memory in use. ENERGY: 459680 744.4402 2081.9310 1968.8860 113.7006 -206994.8774 18342.0538 108.5488 0.0000 34268.8435 -149366.4734 299.2783 -183635.3170 -149268.6810 298.3266 136.7319 172.1780 557009.7461 30.5097 29.6437 PRESSURE: 459720 -45.9323 186.225 -7.26947 175.623 -76.6997 95.0157 -69.3821 58.1189 107.85 GPRESSURE: 459720 8.64973 219.835 -9.00904 78.3499 -49.4865 130.231 -83.9862 99.0779 125.767 PRESSAVG: 459720 33.3863 -3.66133 6.38348 -20.3039 12.131 67.8809 -32.7582 66.9076 137.39 GPRESSAVG: 459720 34.5412 3.672 -0.400778 -15.9945 14.0032 67.5528 -29.3649 70.0683 134.686 TIMING: 459720 CPU: 1390.98, 0.00292661/step Wall: 1390.98, 0.00292661/step, 0.0327455 hours remaining, 207.535156 MB of memory in use. ENERGY: 459720 738.2245 2078.2681 1981.7137 114.1571 -206643.5543 18051.0117 115.3160 0.0000 34222.7179 -149342.1454 298.8755 -183564.8633 -149241.4436 298.3622 -4.9274 28.3103 557008.8888 60.9692 61.0768 PRESSURE: 459760 -204.247 112.734 136.155 109.19 -79.3687 53.4263 82.6021 17.7056 -121.239 GPRESSURE: 459760 -153.149 137.981 151.961 70.5423 -60.8597 32.0543 -6.95604 -54.1507 -100.68 PRESSAVG: 459760 4.08151 62.006 5.07033 52.7623 -7.8023 103.277 -54.6255 46.2091 23.8558 GPRESSAVG: 459760 2.19331 64.8482 11.9442 51.4424 -11.5059 110.105 -52.0894 42.5677 28.8253 TIMING: 459760 CPU: 1391.1, 0.00298479/step Wall: 1391.1, 0.00298479/step, 0.0333633 hours remaining, 207.535156 MB of memory in use. ENERGY: 459760 755.8898 2082.1897 1967.6740 101.4578 -206421.7808 17859.0194 118.3584 0.0000 34160.3103 -149376.8814 298.3305 -183537.1917 -149277.7486 299.0204 -134.9517 -104.8962 557640.6489 6.7117 6.5042 PRESSURE: 459800 240.463 13.4107 179.09 -12.4569 195.628 -35.4551 125.491 14.6468 49.5722 GPRESSURE: 459800 266.266 78.4157 172.822 -49.3905 186.524 32.848 131.725 -22.0039 138.644 PRESSAVG: 459800 0.494178 53.141 80.667 42.9771 17.9706 -68.3961 28.8313 -41.9441 -4.1698 GPRESSAVG: 459800 -0.0543833 54.3006 82.8772 42.9489 15.9321 -81.0216 26.2318 -36.6165 -2.10841 TIMING: 459800 CPU: 1391.21, 0.00292892/step Wall: 1391.21, 0.00292892/step, 0.0327063 hours remaining, 207.535156 MB of memory in use. ENERGY: 459800 751.6481 2046.7135 1967.2456 113.6881 -206831.4396 18245.3747 117.2681 0.0000 34220.0634 -149369.4380 298.8523 -183589.5014 -149269.4766 298.7519 161.8878 197.1443 557104.4647 4.7650 4.5898 PRESSURE: 459840 26.2481 128.277 -2.46784 72.8841 37.4128 47.9657 64.7383 45.6823 -104.521 GPRESSURE: 459840 14.8243 197.285 20.7555 75.9857 94.696 79.6435 13.2456 19.2949 -61.2122 PRESSAVG: 459840 -49.4045 76.6078 44.8137 30.6825 -7.77438 -70.9651 39.3091 -61.0595 -3.67251 GPRESSAVG: 459840 -51.1863 81.9296 47.4227 22.0239 -4.66939 -75.6028 38.0728 -49.7213 -6.60209 TIMING: 459840 CPU: 1391.33, 0.00291712/step Wall: 1391.33, 0.00291712/step, 0.032542 hours remaining, 207.535156 MB of memory in use. ENERGY: 459840 718.8952 2054.8758 1955.5879 109.0228 -206575.2515 17933.4504 115.6826 0.0000 34291.0846 -149396.6523 299.4726 -183687.7369 -149300.9556 298.0239 -13.6201 16.1027 557466.0682 -20.2838 -20.8193 PRESSURE: 459880 -102.166 3.80643 -25.2635 -61.7487 175.443 -31.9623 78.4472 -61.6201 -127.61 GPRESSURE: 459880 -50.4207 14.7143 -74.6777 30.6764 197.316 -12.9716 60.3843 0.603048 -92.2988 PRESSAVG: 459880 48.6601 34.8073 -35.7571 -26.43 12.7883 -47.1812 61.291 -46.5175 -53.9212 GPRESSAVG: 459880 51.3542 29.0322 -40.0616 -10.7827 9.9837 -40.0125 66.1588 -58.0983 -53.3012 TIMING: 459880 CPU: 1391.45, 0.00296687/step Wall: 1391.45, 0.00296687/step, 0.0330641 hours remaining, 207.535156 MB of memory in use. ENERGY: 459880 731.8409 2095.4199 1974.6858 106.8074 -206798.4317 18042.7720 112.4183 0.0000 34311.1082 -149423.3793 299.6474 -183734.4875 -149326.3198 297.9041 -18.1111 18.1989 556849.3395 2.5090 2.6789 PRESSURE: 459920 104.84 -100.382 -203.992 -175.706 -259.39 87.3635 -106.344 54.8351 -25.6069 GPRESSURE: 459920 135.898 -193.775 -153.952 -121.598 -200.397 32.6655 -117.979 -53.9545 -13.0187 PRESSAVG: 459920 -14.1679 47.0299 -87.168 -23.1541 -103.668 -86.8207 13.9405 -125.566 79.0398 GPRESSAVG: 459920 -16.3087 43.2681 -83.8254 -19.0243 -102.638 -95.7356 9.48062 -128.858 80.3529 TIMING: 459920 CPU: 1391.57, 0.00294253/step Wall: 1391.57, 0.00294253/step, 0.0327601 hours remaining, 207.535156 MB of memory in use. ENERGY: 459920 749.0370 2070.7907 1981.3518 116.9674 -206137.8471 17791.6899 122.9763 0.0000 33943.3165 -149361.7175 296.4354 -183305.0340 -149262.8960 298.2059 -60.0524 -25.8392 557409.5775 -12.9319 -12.8648 PRESSURE: 459960 63.3991 -68.486 -216.122 -99.5003 7.52682 -44.4722 -108.929 -36.8849 -149.091 GPRESSURE: 459960 82.7194 -32.8947 -183.327 -88.1335 6.54729 -42.1661 -99.2812 72.9856 -61.0171 PRESSAVG: 459960 65.0701 -105.85 -167.562 -163.74 -65.875 79.2109 -68.7812 68.4063 20.258 GPRESSAVG: 459960 67.6774 -99.1702 -169.131 -182.156 -67.3576 84.2152 -76.3619 74.7136 19.3301 TIMING: 459960 CPU: 1391.69, 0.0029512/step Wall: 1391.69, 0.0029512/step, 0.032824 hours remaining, 207.535156 MB of memory in use. ENERGY: 459960 748.5757 2088.1888 1985.1146 109.3551 -206355.8019 17767.0000 111.1923 0.0000 34233.6569 -149312.7184 298.9710 -183546.3753 -149211.6967 297.7669 -26.0549 9.4165 555873.0925 6.4844 6.5499 WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES PRESSURE: 460000 -295.934 -6.03609 -59.9413 24.4839 -5.02315 16.7935 34.5856 60.1732 32.8343 GPRESSURE: 460000 -233.135 -30.8285 -88.7512 70.6858 55.6212 14.5607 28.8548 61.8508 16.2673 PRESSAVG: 460000 45.3012 -46.9102 -26.4121 -42.2266 -32.8401 -60.393 67.615 -30.4701 -4.21941 GPRESSAVG: 460000 43.2365 -53.2595 -35.8353 -32.605 -30.0364 -48.5548 73.1112 -32.7362 -4.8272 TIMING: 460000 CPU: 1391.85, 0.00402674/step Wall: 1391.85, 0.00402674/step, 0.0447416 hours remaining, 207.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460000 714.2377 2051.7919 1987.7604 105.7655 -206261.4869 17684.4633 110.3171 0.0000 34332.3149 -149274.8360 299.8326 -183607.1509 -149172.4053 298.5297 -89.3744 -53.7490 555782.0477 2.7472 2.7910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 PRESSURE: 460040 -283.158 -33.5301 3.577 2.01657 -122.008 -63.8484 61.4347 -1.1612 -155.646 GPRESSURE: 460040 -228.051 -45.3317 44.0325 12.39 -103.288 -119.078 32.2948 38.4933 -134.203 PRESSAVG: 460040 -6.57684 -43.0334 -141.783 -14.0875 43.5116 3.99805 -59.0692 48.9125 26.738 GPRESSAVG: 460040 -0.0724137 -40.5943 -135.691 -15.2278 39.9743 6.07454 -62.4635 45.5911 24.0011 TIMING: 460040 CPU: 1391.97, 0.00301955/step Wall: 1391.97, 0.00301955/step, 0.033517 hours remaining, 207.535156 MB of memory in use. ENERGY: 460040 742.8378 2124.8668 1981.1367 131.4665 -206232.9528 17776.1297 112.6100 0.0000 34021.0967 -149342.8087 297.1147 -183363.9053 -149251.8547 298.3806 -186.9376 -155.1807 556706.2292 21.2243 21.3010 PRESSURE: 460080 108.627 227.567 30.4446 200.56 -224.269 -152.818 59.0214 -57.4972 238.99 GPRESSURE: 460080 125.129 296.229 97.4193 203.989 -174.994 -187.64 37.044 -42.7374 274.935 PRESSAVG: 460080 133.74 168.325 -4.97364 169.46 -74.3158 -156.836 30.9639 -78.283 -0.951225 GPRESSAVG: 460080 127.331 168.123 -1.79234 169.583 -71.6093 -171.498 40.1717 -68.6043 2.82259 TIMING: 460080 CPU: 1392.08, 0.00293295/step Wall: 1392.08, 0.00293295/step, 0.0325232 hours remaining, 207.535156 MB of memory in use. ENERGY: 460080 743.2615 2054.4861 1982.4348 115.2366 -206336.4080 17911.0491 110.9861 0.0000 34115.3873 -149303.5664 297.9382 -183418.9538 -149208.0769 297.4610 41.1162 75.0236 555880.8110 19.4909 19.5147 PRESSURE: 460120 -245.04 138.67 82.8311 115.596 -89.5418 -35.0146 -16.1362 -39.9643 -150.628 GPRESSURE: 460120 -201.788 141.68 119.818 75.0721 -12.9254 -80.2504 -51.6306 -48.7361 -171.678 PRESSAVG: 460120 130.793 251.019 21.9983 223.974 -121.347 -100.971 -8.24952 -38.7163 -0.432429 GPRESSAVG: 460120 132.504 252.04 17.792 222.725 -122.618 -101.248 -11.0097 -35.4221 -3.05254 TIMING: 460120 CPU: 1392.2, 0.00297788/step Wall: 1392.2, 0.00297788/step, 0.0329882 hours remaining, 207.535156 MB of memory in use. ENERGY: 460120 759.4355 2046.2036 1993.5650 109.1417 -206127.9200 17521.9664 105.6285 0.0000 34378.4025 -149213.5768 300.2351 -183591.9793 -149120.1684 299.2186 -161.7369 -128.7970 555120.1888 3.0043 2.2777 PRESSURE: 460160 -105.39 161.484 150.304 146.341 219.052 58.3949 -17.1323 -44.0169 -88.3957 GPRESSURE: 460160 -53.9167 159.119 207.659 66.6548 219.622 -47.2726 9.5045 -15.7118 -54.2392 PRESSAVG: 460160 -86.6918 201.656 175.107 183.511 56.8307 -67.915 28.3658 -122.09 -43.3688 GPRESSAVG: 460160 -88.5361 193.61 190.364 196.428 53.3058 -63.9136 13.2986 -128.667 -37.2778 TIMING: 460160 CPU: 1392.32, 0.00297683/step Wall: 1392.32, 0.00297683/step, 0.0329436 hours remaining, 207.535156 MB of memory in use. ENERGY: 460160 738.4112 2149.0403 2007.7309 97.8163 -206529.8594 17832.0601 107.9068 0.0000 34348.5682 -149248.3257 299.9746 -183596.8938 -149149.0046 300.2063 8.4223 37.1554 554227.0376 -24.4100 -24.1694 PRESSURE: 460200 107.675 -135.335 124.065 -145.142 48.7841 109.65 55.2109 35.2825 215.874 GPRESSURE: 460200 129.155 -77.1627 180.941 -143.482 108.46 74.0753 -12.6733 19.9955 230.118 PRESSAVG: 460200 21.3778 -5.11212 115.223 -18.1277 38.9298 142.081 -2.72405 30.1508 84.2526 GPRESSAVG: 460200 16.6456 6.66302 100.63 -26.115 45.5314 142.352 14.7384 30.9718 82.5664 TIMING: 460200 CPU: 1392.44, 0.00297781/step Wall: 1392.44, 0.00297782/step, 0.0329214 hours remaining, 207.535156 MB of memory in use. ENERGY: 460200 714.2080 2070.7090 1976.4084 111.9909 -206414.3610 17927.5915 111.3084 0.0000 34321.1734 -149180.9714 299.7353 -183502.1448 -149089.6647 299.7099 124.1112 155.9108 555109.6877 48.1867 48.2478 PRESSURE: 460240 237.736 -98.9508 -100.374 -79.2273 29.6663 43.555 -54.135 -128.439 252.428 GPRESSURE: 460240 226.359 -205.599 -44.2892 -1.03286 28.9883 -16.3614 -96.5126 -124.38 368.992 PRESSAVG: 460240 -35.3015 -60.3826 77.7145 -48.1675 -98.5282 150.919 65.5057 29.5851 86.0102 GPRESSAVG: 460240 -36.8422 -64.8874 89.4427 -49.6022 -101.894 162.551 55.0093 25.6078 92.4193 TIMING: 460240 CPU: 1392.56, 0.00293887/step Wall: 1392.56, 0.00293887/step, 0.0324581 hours remaining, 207.535156 MB of memory in use. ENERGY: 460240 736.5901 2087.7219 1972.3470 103.1372 -206617.0766 18003.2061 121.4874 0.0000 34332.9304 -149259.6565 299.8380 -183592.5869 -149159.9929 298.0554 173.2765 208.1130 554572.8993 -15.9398 -15.4388 PRESSURE: 460280 -15.7637 24.6047 18.7282 88.6639 -67.1874 130.488 139.036 -15.0178 194.654 GPRESSURE: 460280 13.9021 27.2248 91.5777 112.08 -74.4175 41.1288 178.137 75.1803 270.359 PRESSAVG: 460280 -34.3409 -50.837 -46.0786 -13.8835 -16.6526 33.7013 48.9451 -132.171 126.504 GPRESSAVG: 460280 -26.463 -47.676 -47.7478 -19.0901 -15.0008 22.8772 53.1681 -122.962 116.643 TIMING: 460280 CPU: 1392.68, 0.002939/step Wall: 1392.68, 0.002939/step, 0.032427 hours remaining, 207.535156 MB of memory in use. ENERGY: 460280 749.5242 2060.4110 1996.1254 124.0892 -206566.3737 17906.0087 125.7641 0.0000 34296.7430 -149307.7080 299.5220 -183604.4510 -149223.0029 298.5816 37.2342 69.9481 554686.7288 25.1700 25.0596 LDB: ============= START OF LOAD BALANCING ============== 1396.09 LDB: ============== END OF LOAD BALANCING =============== 1396.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1396.09 PRESSURE: 460320 -118.149 4.72299 12.2165 33.9634 19.1812 253.951 104.961 175.211 -129.375 GPRESSURE: 460320 -50.4173 22.1753 -29.8624 50.0283 44.2948 237.596 158.709 128.553 -131.399 PRESSAVG: 460320 -24.4279 -26.4303 5.12462 26.1863 -31.9309 187.778 122.259 81.3735 -48.9958 GPRESSAVG: 460320 -27.8255 -29.281 -1.39175 25.4094 -26.6096 190.988 116.068 77.755 -50.1879 TIMING: 460320 CPU: 1392.8, 0.00303294/step Wall: 1392.8, 0.00303294/step, 0.0334298 hours remaining, 208.621094 MB of memory in use. ENERGY: 460320 744.5640 2054.0761 1983.0938 102.5091 -206205.1570 17757.3615 113.8494 0.0000 34154.7706 -149294.9325 298.2821 -183449.7030 -149196.9247 299.2764 -76.1145 -45.8405 555414.3731 -35.1182 -34.8744 PRESSURE: 460360 49.8293 8.6976 -120.476 17.0862 -47.5814 49.9161 -54.4637 -13.8156 -148.264 GPRESSURE: 460360 75.8594 -9.10247 -57.4017 31.8567 -29.6488 166.487 -24.0662 -92.2989 -109.128 PRESSAVG: 460360 -94.2702 20.3707 31.0269 36.7036 61.0027 86.619 90.9189 2.31368 -19.6306 GPRESSAVG: 460360 -96.0534 22.8033 28.5067 33.3623 60.67 84.0595 107.184 -3.53826 -18.2434 TIMING: 460360 CPU: 1392.92, 0.00300141/step Wall: 1392.92, 0.00300141/step, 0.0330488 hours remaining, 208.824219 MB of memory in use. ENERGY: 460360 725.0769 2022.4597 1996.5548 114.5369 -206236.5196 17847.8473 109.5372 0.0000 34098.5597 -149321.9471 297.7912 -183420.5067 -149226.6754 297.7068 -48.6720 -20.9725 556152.5203 -17.6327 -17.8756 LDB: ============= START OF LOAD BALANCING ============== 1396.39 LDB: Largest compute 4820 load 0.028386 is 24.1% of average load 0.117835 LDB: Average compute 0.001723 is 1.5% of average load 0.117835 LDB: TIME 1396.39 LOAD: AVG 0.117835 MAX 0.161432 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 1396.39 LOAD: AVG 0.117835 MAX 0.161432 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: TIME 1396.39 LOAD: AVG 0.117835 MAX 0.161432 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1396.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1396.4 PRESSURE: 460400 -80.0256 278.82 198.271 281.756 -82.6734 -105.226 229.709 -69.4103 -3.96498 GPRESSURE: 460400 -11.8726 284.185 151.548 290.769 -68.1896 -88.5766 164.514 -65.7272 11.2845 PRESSAVG: 460400 76.1208 139.483 56.6002 131.212 -79.5846 -38.3485 116.328 -37.0753 -32.095 GPRESSAVG: 460400 80.6404 137.236 49.0838 139.165 -85.1112 -36.3025 116.935 -34.7561 -29.9571 TIMING: 460400 CPU: 1393.05, 0.00320024/step Wall: 1393.05, 0.00320024/step, 0.0352026 hours remaining, 208.351562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460400 723.6806 2056.7474 1982.9876 112.6223 -206364.1662 17840.7574 108.6073 0.0000 34125.4448 -149413.3189 298.0260 -183538.7636 -149317.6157 297.6379 -55.5546 -22.9259 555308.9822 -11.8529 -11.4760 PRESSURE: 460440 -25.2868 211.584 23.9177 272.852 -5.75904 -264.774 34.7135 -111.37 65.909 GPRESSURE: 460440 28.9556 140.882 88.1463 266.679 4.41945 -325.992 -5.25574 -45.6482 109.301 PRESSAVG: 460440 128.15 113.349 63.0656 152.375 -24.7659 -159.52 83.5786 -74.2502 20.4081 GPRESSAVG: 460440 126.881 117.213 74.5298 140.373 -21.9728 -164.117 76.9476 -74.9741 19.3799 TIMING: 460440 CPU: 1393.17, 0.00297245/step Wall: 1393.17, 0.00297245/step, 0.0326639 hours remaining, 208.812500 MB of memory in use. ENERGY: 460440 733.9429 2022.3709 1986.7100 135.3360 -206340.5952 17839.5722 109.4483 0.0000 34162.0219 -149351.1929 298.3454 -183513.2148 -149248.5209 297.8753 11.6211 47.5586 554723.5069 41.2641 41.4293 PRESSURE: 460480 -45.0985 -27.0449 122.132 22.5877 -433.154 -186.916 63.391 52.9599 -135.162 GPRESSURE: 460480 2.81122 -44.3251 79.9238 -35.4225 -405.732 -221.675 24.1903 53.0726 -109.086 PRESSAVG: 460480 -17.1634 71.443 125.675 137.081 -34.1877 -124.764 95.8443 70.8347 45.8188 GPRESSAVG: 460480 -19.7507 65.8096 120.405 148.391 -31.9148 -121.088 92.7604 73.6217 47.7551 TIMING: 460480 CPU: 1393.28, 0.00293697/step Wall: 1393.28, 0.00293697/step, 0.0322414 hours remaining, 208.812500 MB of memory in use. ENERGY: 460480 741.0157 2063.4399 1985.5836 100.9092 -205985.0281 17555.7897 114.4503 0.0000 34133.1624 -149290.6773 298.0934 -183423.8397 -149196.9838 298.9756 -204.4712 -170.6690 556237.7854 -1.8441 -1.3035 PRESSURE: 460520 104.057 72.3129 51.2887 82.0288 -20.2884 -40.4365 58.3409 138.567 -174.606 GPRESSURE: 460520 97.2634 50.7029 54.2422 142.47 14.646 -76.3925 76.4123 135.108 -123.053 PRESSAVG: 460520 136.382 33.061 16.6025 55.6628 46.6378 -142.806 -2.59593 79.5991 -33.2026 GPRESSAVG: 460520 137.087 28.6144 25.8352 62.1198 49.051 -142.872 -4.36531 81.2952 -36.7033 TIMING: 460520 CPU: 1393.4, 0.00292414/step Wall: 1393.4, 0.00292414/step, 0.0320681 hours remaining, 208.812500 MB of memory in use. ENERGY: 460520 733.0912 2068.7725 1991.0479 115.9503 -206232.3396 17826.3911 110.5254 0.0000 34132.3346 -149254.2267 298.0862 -183386.5613 -149157.8678 298.6863 -30.2789 -3.7144 555755.5023 49.9391 49.8117 PRESSURE: 460560 70.9393 -86.1809 25.5649 -128.295 137.339 -46.7855 26.5684 56.2902 104.007 GPRESSURE: 460560 97.5687 -23.1784 -48.9317 -140.469 247.514 -9.35426 26.8554 142.935 76.2256 PRESSAVG: 460560 -71.142 9.49078 147.456 -4.16057 66.04 -85.5669 140.52 44.0279 -6.07586 GPRESSAVG: 460560 -68.3863 20.431 142.948 -6.76713 61.1896 -83.4218 137.498 54.6696 -3.22787 TIMING: 460560 CPU: 1393.52, 0.00295043/step Wall: 1393.52, 0.00295043/step, 0.0323236 hours remaining, 208.812500 MB of memory in use. ENERGY: 460560 726.5414 1991.3740 1980.7669 120.8968 -206490.2751 18020.1350 108.1805 0.0000 34258.1390 -149284.2415 299.1848 -183542.3805 -149186.6858 298.5873 104.0951 140.4362 555612.9131 -3.7259 -3.4749 PRESSURE: 460600 -60.5951 -3.35424 26.2799 -35.684 -111.408 -90.0799 31.5992 -21.9266 -197.121 GPRESSURE: 460600 -30.9075 -43.4407 -16.704 0.722793 -73.5197 -161.013 49.5716 -18.141 -165.34 PRESSAVG: 460600 177.921 54.8436 48.6624 12.5322 -61.1801 -74.7664 56.2359 9.75291 -113.766 GPRESSAVG: 460600 175.66 52.0478 47.4576 14.4933 -58.5802 -68.6025 63.9673 -14.8006 -113.568 TIMING: 460600 CPU: 1393.64, 0.00295634/step Wall: 1393.64, 0.00295634/step, 0.0323555 hours remaining, 208.812500 MB of memory in use. ENERGY: 460600 759.4871 2067.0746 1940.1018 106.1038 -206361.8413 17835.0191 120.8151 0.0000 34357.1343 -149176.1055 300.0494 -183533.2398 -149072.8323 299.2717 -123.0412 -89.9223 556052.4754 0.9918 1.1705 PRESSURE: 460640 81.2997 38.5117 -277.307 19.5916 45.8535 -10.6182 -143.177 -126.142 -96.0042 GPRESSURE: 460640 154.074 123.719 -357.625 38.2976 78.7723 -17.271 -115.777 -54.4134 -104.411 PRESSAVG: 460640 83.0594 -9.71644 -156.59 -19.937 55.9607 -27.8537 -91.8354 -45.3318 -84.3729 GPRESSAVG: 460640 76.6165 -14.1462 -162.662 -14.6289 57.2522 -36.3576 -90.2259 -34.1476 -79.1593 TIMING: 460640 CPU: 1393.75, 0.00294053/step Wall: 1393.75, 0.00294053/step, 0.0321498 hours remaining, 208.812500 MB of memory in use. ENERGY: 460640 699.0009 2068.2201 1965.2935 111.9635 -206170.1213 17756.3778 122.5998 0.0000 34274.1145 -149172.5511 299.3244 -183446.6657 -149073.6322 299.1295 10.3830 42.8118 556395.1491 18.2157 18.2365 PRESSURE: 460680 -248.1 28.2003 -327.996 -3.58922 75.7355 133.725 -108.933 -55.7514 251.746 GPRESSURE: 460680 -142.263 57.0161 -329.652 -5.43471 76.1829 113.506 -13.6863 -36.5449 244.178 PRESSAVG: 460680 -154.174 -3.38076 -126.989 -28.4735 46.1774 63.691 57.3296 -107.218 -11.6729 GPRESSAVG: 460680 -141.041 7.55568 -121.536 -40.3773 39.9554 66.4297 58.8744 -107.18 -18.7298 TIMING: 460680 CPU: 1393.87, 0.00294723/step Wall: 1393.87, 0.00294723/step, 0.0321903 hours remaining, 208.976562 MB of memory in use. ENERGY: 460680 725.4369 2030.6240 1990.9576 114.5040 -206265.4295 17818.7148 116.1643 0.0000 34193.0111 -149276.0168 298.6161 -183469.0279 -149181.9685 299.0242 26.4605 59.3660 557261.4494 -39.8897 -39.9384 PRESSURE: 460720 62.1438 67.0371 -245.549 -12.0957 144.719 240.689 54.7677 54.8631 -36.632 GPRESSURE: 460720 79.1105 150.085 -225.441 -81.6324 191.24 282.37 66.1907 91.3522 -2.79806 PRESSAVG: 460720 -53.8223 28.6461 -248.959 -35.0149 -93.9782 237.196 8.26304 57.8794 95.4394 GPRESSAVG: 460720 -62.4847 29.6857 -257.603 -38.3761 -86.4488 230.378 14.544 53.2804 95.282 TIMING: 460720 CPU: 1393.99, 0.00294241/step Wall: 1393.99, 0.00294241/step, 0.032105 hours remaining, 208.976562 MB of memory in use. ENERGY: 460720 762.2130 2079.3013 1966.9776 115.1681 -206177.8517 17928.8635 117.6827 0.0000 33961.6945 -149245.9510 296.5959 -183207.6455 -149149.2848 298.6096 56.7438 89.1841 556669.7178 -17.4537 -17.8838 PRESSURE: 460760 90.7282 75.2751 -51.9739 -44.3541 119.214 71.7923 163.494 -25.6328 23.331 GPRESSURE: 460760 81.6862 35.3894 -73.7656 -95.2173 150.933 62.6018 217.724 -2.71329 104.761 PRESSAVG: 460760 88.3029 99.5702 -155.234 -1.11183 -83.9607 76.9726 121.341 -80.6878 64.3058 GPRESSAVG: 460760 88.8531 83.0779 -156.211 4.88149 -89.8716 87.3632 108.517 -74.452 71.9014 TIMING: 460760 CPU: 1394.11, 0.00294821/step Wall: 1394.11, 0.00294821/step, 0.0321354 hours remaining, 208.976562 MB of memory in use. ENERGY: 460760 721.3181 2005.2238 1960.8054 114.1968 -206587.9485 17944.0436 114.2280 0.0000 34480.0160 -149248.1167 301.1226 -183728.1328 -149151.0643 299.2138 77.7577 112.4602 555405.7949 22.8827 23.6276 PRESSURE: 460800 -190.245 73.1983 -85.0987 6.44307 -53.9964 -264.873 -11.5933 -162.732 191.376 GPRESSURE: 460800 -201.848 -8.70916 -189.912 62.163 -30.5146 -260.304 122.805 -131.448 270.538 PRESSAVG: 460800 -147.055 139.625 -90.2354 43.7025 -47.7667 -4.71407 48.1757 -10.025 98.4386 GPRESSAVG: 460800 -142.131 140.725 -77.5648 44.6858 -42.5021 -9.04233 51.9077 -9.31542 85.856 TIMING: 460800 CPU: 1394.22, 0.00294105/step Wall: 1394.22, 0.00294105/step, 0.0320248 hours remaining, 208.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460800 743.2302 2073.4379 1972.5039 123.2517 -206442.7543 17886.1912 119.4183 0.0000 34310.3990 -149214.3221 299.6412 -183524.7211 -149114.3516 299.7217 -17.6218 12.7251 555262.1296 -32.1276 -32.9258 PRESSURE: 460840 -177.239 18.8792 210.38 -31.7461 -61.7254 -117.375 154.873 27.8336 -284 GPRESSURE: 460840 -163.487 65.9738 219.046 14.1562 15.8044 -113.576 245.526 39.2728 -281.961 PRESSAVG: 460840 -81.8632 11.57 75.6471 -43.548 41.0306 -239.229 80.816 -103.122 77.0984 GPRESSAVG: 460840 -81.9054 15.0398 73.2714 -38.6802 31.8666 -235.369 89.2976 -108.702 87.4832 TIMING: 460840 CPU: 1394.34, 0.00291829/step Wall: 1394.34, 0.00291829/step, 0.0317445 hours remaining, 208.976562 MB of memory in use. ENERGY: 460840 758.0109 2052.7572 1967.3188 127.7734 -206565.8736 17836.7714 113.4259 0.0000 34508.5740 -149201.2420 301.3720 -183709.8160 -149105.1464 299.4024 -174.3215 -143.2145 556252.8239 12.0886 12.4815 PRESSURE: 460880 -126.43 -136.096 69.0498 -206.017 -72.5888 -138.741 -8.46075 -32.9428 80.2303 GPRESSURE: 460880 -43.4569 -104.739 111.709 -225.118 -30.9954 -209.38 -41.4237 -28.2945 57.8367 PRESSAVG: 460880 11.7676 117.371 157.839 57.49 122.322 -144.341 80.3549 -16.4395 -42.865 GPRESSAVG: 460880 8.27018 116.514 157.394 56.0357 131.154 -154.122 73.5582 -14.923 -49.9506 TIMING: 460880 CPU: 1394.46, 0.00292152/step Wall: 1394.46, 0.00292152/step, 0.0317471 hours remaining, 208.976562 MB of memory in use. ENERGY: 460880 716.6058 2027.7053 1973.9669 108.2158 -206371.6777 17901.3736 110.5726 0.0000 34357.7714 -149175.4661 300.0550 -183533.2376 -149077.0039 300.1337 -39.5961 -5.5385 555359.7443 30.4082 29.8246 PRESSURE: 460920 -47.1951 -147.002 14.6839 -191.353 60.9737 95.4784 -108.696 88.8006 -76.6038 GPRESSURE: 460920 -36.6584 -79.3659 31.4737 -207.716 128.321 -10.0121 -162.852 188.166 -59.7624 PRESSAVG: 460920 -0.182752 -124.702 116.373 -180.148 176.41 19.846 27.4171 58.0657 -34.0115 GPRESSAVG: 460920 -2.18111 -122.877 119.366 -185.773 176.379 23.9478 21.0352 58.1661 -30.3967 TIMING: 460920 CPU: 1394.58, 0.002944/step Wall: 1394.58, 0.002944/step, 0.0319588 hours remaining, 208.976562 MB of memory in use. ENERGY: 460920 704.5010 2056.7356 1964.0573 121.7144 -206212.9940 17778.5793 114.4623 0.0000 34388.5646 -149084.3795 300.3239 -183472.9441 -148986.4088 300.4923 -20.9417 10.6333 555817.1021 47.4051 47.9336 PRESSURE: 460960 -12.4667 -0.972439 143.328 -15.5514 3.25639 -125.319 -28.068 -125.52 -31.9459 GPRESSURE: 460960 62.9392 34.5656 150.388 -44.5031 45.2588 -188.491 -89.1837 -125.195 -40.7897 PRESSAVG: 460960 -4.06076 -28.8691 103.516 -59.9407 146.571 -35.8531 -49.5539 -27.0288 -22.4793 GPRESSAVG: 460960 -5.00754 -21.5846 96.0194 -59.8305 143.653 -40.2055 -49.6194 -26.3542 -20.3222 TIMING: 460960 CPU: 1394.7, 0.00301164/step Wall: 1394.7, 0.00301164/step, 0.0326596 hours remaining, 208.976562 MB of memory in use. ENERGY: 460960 726.6975 2045.4765 1980.1453 119.1109 -206102.6267 17796.2243 111.3659 0.0000 34281.5733 -149042.0328 299.3895 -183323.6061 -148946.4209 299.7857 -13.7188 22.4694 556246.9715 40.0104 39.4409 PRESSURE: 461000 -58.1035 -35.5984 128.788 -40.4812 125.29 48.3936 28.9183 56.9523 -154.761 GPRESSURE: 461000 -14.9874 39.8253 90.0884 -137.057 146.572 88.2613 5.4991 93.1329 -129.299 PRESSAVG: 461000 -8.48699 -82.8466 75.8709 -92.997 113.518 19.2048 -63.8797 21.0056 -157.622 GPRESSAVG: 461000 -5.79708 -85.6425 71.9503 -90.9664 111.864 28.4262 -56.8815 22.4325 -158.369 TIMING: 461000 CPU: 1394.82, 0.00298408/step Wall: 1394.82, 0.00298408/step, 0.0323275 hours remaining, 208.976562 MB of memory in use. ENERGY: 461000 746.9152 2068.1277 1967.1192 115.6231 -206218.5070 17736.1522 118.3612 0.0000 34436.0090 -149030.1995 300.7382 -183466.2086 -148933.2556 299.9686 -29.1916 0.7618 555164.5836 -17.5303 -17.4340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 461000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 461000 WRITING COORDINATES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 461000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 461040 -114.89 -83.2517 -50.7311 -32.8411 -26.7887 18.5417 -69.7973 11.5455 -244.433 GPRESSURE: 461040 -90.9509 -65.878 -0.489688 -134.967 28.6727 -63.5354 -58.0755 39.1935 -228.809 PRESSAVG: 461040 55.8511 -100.843 29.8217 -75.2126 166.018 -17.0336 -29.1302 -35.8673 -109.965 GPRESSAVG: 461040 58.4747 -116.372 38.8072 -73.7805 170.166 -21.2863 -32.6201 -32.5805 -116.815 TIMING: 461040 CPU: 1394.98, 0.00411646/step Wall: 1394.98, 0.00411646/step, 0.0445493 hours remaining, 208.976562 MB of memory in use. ENERGY: 461040 746.8613 2013.2589 2001.1238 120.0284 -206136.3583 17802.5794 116.3445 0.0000 34265.6349 -149070.5272 299.2503 -183336.1621 -148973.7779 300.3943 -128.7038 -97.0291 556627.0703 37.3014 37.2751 PRESSURE: 461080 66.3002 153.599 -138.763 236.145 111.567 143.374 -36.277 151.684 81.2566 GPRESSURE: 461080 123.329 120.558 -61.8783 149.14 123.518 135.427 -78.9567 92.0239 105.549 PRESSAVG: 461080 -21.0562 26.3399 -13.8012 98.1829 20.6985 56.9903 27.7961 63.6272 -83.4723 GPRESSAVG: 461080 -20.6876 45.3856 -12.379 92.7596 17.186 65.37 24.8018 55.151 -80.94 TIMING: 461080 CPU: 1395.1, 0.0029353/step Wall: 1395.1, 0.0029353/step, 0.0317338 hours remaining, 208.976562 MB of memory in use. ENERGY: 461080 728.3418 2002.7648 1978.5191 119.4991 -206003.9788 17946.2785 117.9811 0.0000 34079.3919 -149031.2027 297.6238 -183110.5945 -148933.2303 299.0970 86.3744 117.4653 556675.3694 -27.9433 -28.1472 PRESSURE: 461120 65.0247 -215.513 -202.282 -130.61 177.954 7.68358 -114.904 -26.6368 -311.399 GPRESSURE: 461120 108.786 -180.026 -140.935 -116.227 192.224 65.8966 -213.477 -45.9049 -272.37 PRESSAVG: 461120 8.80863 -25.6246 -186.075 58.7726 34.6964 9.8863 -88.8431 4.25318 -106.191 GPRESSAVG: 461120 10.4071 -27.5682 -196.58 59.884 32.4804 3.12361 -87.1205 14.0311 -104.735 TIMING: 461120 CPU: 1395.22, 0.00293988/step Wall: 1395.22, 0.00293988/step, 0.0317507 hours remaining, 208.976562 MB of memory in use. ENERGY: 461120 733.2337 2024.0062 1969.5272 107.1203 -206064.3884 17889.2440 113.0183 0.0000 34266.7445 -148961.4941 299.2600 -183228.2386 -148869.3050 298.7375 -22.8066 9.5469 556252.9161 -20.8954 -20.6159 PRESSURE: 461160 -161.842 289.101 -100.622 308.952 -53.334 179.234 47.4327 118.541 -163.734 GPRESSURE: 461160 -159.217 182.84 -136.4 283.379 31.2694 319.386 109.896 41.3503 -158.681 PRESSAVG: 461160 48.5346 63.6108 -116.761 121.546 -31.7251 147.17 -0.69322 93.6687 -18.6352 GPRESSAVG: 461160 38.8429 56.8685 -109.656 115.686 -20.9377 147.081 5.98595 84.9464 -19.5661 TIMING: 461160 CPU: 1395.33, 0.00295013/step Wall: 1395.33, 0.00295013/step, 0.0318286 hours remaining, 208.976562 MB of memory in use. ENERGY: 461160 728.4396 2109.4149 1957.5285 95.7029 -205761.8197 17538.5212 111.9259 0.0000 34219.5894 -149000.6972 298.8482 -183220.2866 -148910.4703 299.3298 -126.3033 -95.5428 556371.0075 -0.6086 -0.5536 PRESSURE: 461200 -168.729 -18.7054 -63.4421 -100.532 -69.4937 171.722 29.7561 116.221 67.9614 GPRESSURE: 461200 -132.765 -33.2609 -45.325 6.77289 -49.4838 168.247 53.5403 76.1525 117.576 PRESSAVG: 461200 -99.2868 90.8532 -101.681 63.8635 74.4495 143.266 22.5605 69.6955 57.1534 GPRESSAVG: 461200 -99.3645 101.075 -97.2286 71.4589 65.1554 148.842 15.0829 79.2944 66.8908 TIMING: 461200 CPU: 1395.45, 0.00295946/step Wall: 1395.45, 0.00295946/step, 0.0318964 hours remaining, 208.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 461200 719.3999 2111.4077 1990.5868 116.9655 -205730.3476 17675.9216 107.6028 0.0000 34068.7813 -148939.6821 297.5311 -183008.4635 -148831.1254 298.9248 -56.7537 -21.5576 556946.6473 10.7720 10.8939 PRESSURE: 461240 -188.588 204.455 -106.351 83.7334 10.5821 1.22516 -54.2671 -3.54336 -101.981 GPRESSURE: 461240 -132.169 251.254 -197.986 -19.7659 80.8875 -6.85956 -51.7668 -23.6035 -126.634 PRESSAVG: 461240 -132.972 87.2502 83.2617 -22.2748 6.08883 8.55828 154.941 -15.5286 38.2371 GPRESSAVG: 461240 -129.586 84.6305 76.9203 -20.6411 10.0458 8.31344 154.523 -22.5112 30.8389 TIMING: 461240 CPU: 1395.57, 0.00295139/step Wall: 1395.57, 0.00295139/step, 0.0317767 hours remaining, 208.976562 MB of memory in use. ENERGY: 461240 772.8022 2009.7892 1984.2111 112.9684 -205889.6133 17621.3318 104.2821 0.0000 34336.5701 -148947.6585 299.8698 -183284.2285 -148855.5984 298.6409 -93.3291 -59.3053 556730.2481 -29.5486 -29.5670 PRESSURE: 461280 -102.601 196.889 72.985 90.8588 137.486 -93.7314 116.353 5.78356 -7.92344 GPRESSURE: 461280 -104.867 129.187 10.0327 47.0925 115.955 -110.979 98.2242 30.3383 106.522 PRESSAVG: 461280 -115.8 194.751 -137.13 71.5903 207.213 -17.1125 -98.0402 23.7583 -72.6434 GPRESSAVG: 461280 -115.85 191.902 -142.305 61.9779 201.22 -32.3295 -98.1615 23.2104 -67.2688 TIMING: 461280 CPU: 1395.69, 0.00294472/step Wall: 1395.69, 0.00294472/step, 0.0316721 hours remaining, 208.976562 MB of memory in use. ENERGY: 461280 749.5814 2007.9419 1968.7213 113.1353 -206253.6125 17916.5812 113.6101 0.0000 34504.8203 -148879.2210 301.3392 -183384.0413 -148777.6182 299.3977 8.9871 39.2035 556699.6636 6.2568 6.0339 PRESSURE: 461320 -174.312 3.62682 -58.6559 -61.6197 -88.6908 -157.279 -2.45152 -72.1041 -51.0013 GPRESSURE: 461320 -133.131 77.0186 -12.511 -171.477 7.97565 -127.38 -29.5081 -45.5661 -86.4817 PRESSAVG: 461320 -41.2839 109.019 -6.71724 27.5459 -35.0058 -69.5306 47.3147 49.6833 -52.6853 GPRESSAVG: 461320 -37.1999 116.181 4.42237 29.9603 -32.7292 -56.8256 46.6531 47.7446 -59.8535 TIMING: 461320 CPU: 1395.8, 0.00290257/step Wall: 1395.8, 0.00290257/step, 0.0311866 hours remaining, 208.976562 MB of memory in use. ENERGY: 461320 728.9507 2033.0508 1967.9664 119.9274 -205524.7102 17543.7363 114.1105 0.0000 34162.8139 -148854.1543 298.3524 -183016.9681 -148757.0811 299.4660 -104.6680 -70.5457 557887.4547 -42.9917 -43.2609 PRESSURE: 461360 -64.0795 65.1436 -16.6079 50.7105 -26.9208 81.0687 39.113 40.8118 -158.727 GPRESSURE: 461360 -39.6114 -3.31422 -93.8454 50.0518 3.36553 164.146 55.2845 -23.8237 -110.178 PRESSAVG: 461360 -21.6167 -34.0753 -13.4969 -70.7252 157.209 -59.7909 41.8899 -39.1398 -173.034 GPRESSAVG: 461360 -20.8491 -40.6693 -27.0962 -65.3521 160.092 -65.2334 50.6992 -34.3991 -175.766 TIMING: 461360 CPU: 1395.92, 0.00289688/step Wall: 1395.92, 0.00289688/step, 0.0310932 hours remaining, 208.976562 MB of memory in use. ENERGY: 461360 720.4050 2012.4960 1985.4035 131.4110 -205614.1770 17546.1357 121.8856 0.0000 34306.4612 -148789.9789 299.6069 -183096.4401 -148693.8330 299.1647 -83.2425 -48.8079 557554.2577 -12.4805 -12.1746 PRESSURE: 461400 -234.785 -170.983 -297.328 -121.815 -189.169 122.75 -216.096 -72.5087 -61.1182 GPRESSURE: 461400 -242.512 -113.1 -267.776 -131.735 -81.3261 95.9241 -162.794 -96.0135 -58.2179 PRESSAVG: 461400 -41.5434 -116.454 -148.877 -97.3587 87.0877 87.2694 -85.3717 -40.5493 -59.8071 GPRESSAVG: 461400 -48.9797 -109.815 -136.452 -105.231 91.0168 89.3128 -89.0201 -42.2971 -55.4928 TIMING: 461400 CPU: 1396.04, 0.00290164/step Wall: 1396.04, 0.00290165/step, 0.0311121 hours remaining, 208.976562 MB of memory in use. ENERGY: 461400 718.1235 2100.4162 1973.4740 128.3432 -205594.9478 17456.0719 122.4903 0.0000 34327.9596 -148768.0691 299.7946 -183096.0288 -148673.3795 299.6004 -161.6908 -127.3521 557983.9996 -4.7543 -4.4852 PRESSURE: 461440 -47.143 91.5364 -86.0343 122.82 37.0096 233.765 -73.1921 22.7338 56.5739 GPRESSURE: 461440 16.0649 52.439 -80.4859 79.8904 56.0885 315.452 -122.734 -26.2525 69.3372 PRESSAVG: 461440 -175.464 -95.8242 -155.491 -53.312 70.1761 212.001 -111.773 2.00212 105.963 GPRESSAVG: 461440 -170.954 -97.6931 -161.629 -51.373 67.5938 219.177 -119.864 0.38096 104.328 TIMING: 461440 CPU: 1396.15, 0.00291343/step Wall: 1396.15, 0.00291343/step, 0.031206 hours remaining, 208.976562 MB of memory in use. ENERGY: 461440 728.7353 2081.2085 2004.3755 115.0789 -205594.5176 17681.5311 121.0387 0.0000 34168.4139 -148694.1359 298.4013 -182862.5498 -148597.2654 299.7496 15.4801 47.1635 557914.2590 0.2252 0.3226 PRESSURE: 461480 -142.458 -102.007 -68.1661 -111.443 -0.604814 4.56844 -47.4911 -145.757 159.759 GPRESSURE: 461480 -103.416 -14.6158 -104.404 -153.225 15.5799 117.303 -4.69761 -235.656 192.625 PRESSAVG: 461480 -152.958 -31.8737 -60.3556 -22.2735 -9.75352 105.197 -39.0879 -76.4075 97.2949 GPRESSAVG: 461480 -153.705 -33.2716 -54.5048 -25.488 -9.82556 102.986 -32.7697 -71.058 96.356 TIMING: 461480 CPU: 1396.27, 0.00289682/step Wall: 1396.27, 0.00289682/step, 0.030996 hours remaining, 208.976562 MB of memory in use. ENERGY: 461480 745.7942 2032.1936 2026.6153 133.8442 -205821.7012 17853.3753 116.9092 0.0000 34171.3099 -148741.6595 298.4265 -182912.9694 -148641.8365 299.8346 5.5654 34.9296 557858.1883 -21.8054 -22.3916 PRESSURE: 461520 -343.398 -164.006 208.863 -160.424 -160.653 39.4326 182.87 26.3559 -58.1375 GPRESSURE: 461520 -366.782 -119.761 185.447 -150.575 -119.545 48.7252 128.205 -2.44067 14.3317 PRESSAVG: 461520 -20.6811 -79.8341 24.7461 -81.0764 -61.4505 218.979 28.074 122.347 34.9986 GPRESSAVG: 461520 -26.5304 -85.2457 12.1831 -73.9036 -62.3219 212.407 30.3378 114.272 42.0791 TIMING: 461520 CPU: 1396.39, 0.0029638/step Wall: 1396.39, 0.0029638/step, 0.0316798 hours remaining, 208.976562 MB of memory in use. ENERGY: 461520 719.7351 2075.4959 2026.4982 117.8221 -206024.7245 17803.2647 119.1866 0.0000 34370.3448 -148792.3772 300.1648 -183162.7220 -148702.9285 299.8144 -187.3959 -157.3319 559368.8595 -15.7110 -15.5911 PRESSURE: 461560 -249.133 25.8186 -22.1617 49.3095 205.656 61.4091 -93.8213 130.694 210.892 GPRESSURE: 461560 -172.444 86.037 -24.3127 36.5854 214.154 92.5103 -86.4102 92.8199 220.406 PRESSAVG: 461560 -166.232 -41.7481 42.7213 -34.5243 -83.2993 -101.79 -5.81142 -70.8742 84.7434 GPRESSAVG: 461560 -161.727 -37.0767 45.5564 -37.9946 -81.2678 -95.4948 -6.64342 -59.8144 77.631 TIMING: 461560 CPU: 1396.51, 0.00295983/step Wall: 1396.51, 0.00295983/step, 0.0316044 hours remaining, 208.976562 MB of memory in use. ENERGY: 461560 725.5731 2070.6866 1961.5670 119.0935 -206331.9663 17957.4920 115.3950 0.0000 34614.2747 -148767.8844 302.2951 -183382.1590 -148672.9138 300.9699 55.8049 87.3717 558313.1197 -54.9292 -55.1214 PRESSURE: 461600 164.952 57.043 165.298 43.4324 44.3362 -99.2232 2.00336 19.6077 220.969 GPRESSURE: 461600 221.372 34.4932 141.546 13.5707 70.3727 -135.763 39.9595 1.00211 243.968 PRESSAVG: 461600 -11.0781 27.0129 102.658 35.57 27.9658 -10.4565 -15.2138 99.823 23.2641 GPRESSAVG: 461600 -6.98394 25.5275 109.765 36.3122 24.3465 -8.56474 -18.206 94.1681 23.4977 TIMING: 461600 CPU: 1396.62, 0.00289798/step Wall: 1396.62, 0.00289798/step, 0.0309118 hours remaining, 208.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 461600 718.1791 2094.8613 1981.4363 107.2422 -206225.5807 17936.6475 117.0840 0.0000 34587.6571 -148682.4732 302.0626 -183270.1303 -148589.9252 300.9601 143.4190 178.5710 558230.3796 13.3839 13.6201 PRESSURE: 461640 44.9038 235.751 113.672 154.878 86.0397 -198.012 41.0571 -96.8561 217.049 GPRESSURE: 461640 66.1719 222.438 116.258 172.046 167.916 -201.115 63.6438 -69.5321 216.361 PRESSAVG: 461640 9.59116 131.392 71.0502 87.7828 -17.2803 -120.527 -61.0551 -15.6486 85.2727 GPRESSAVG: 461640 7.18134 132.789 64.5496 97.6354 -18.8093 -121.073 -58.0698 -8.02473 88.9768 TIMING: 461640 CPU: 1396.74, 0.00289952/step Wall: 1396.74, 0.00289951/step, 0.0308959 hours remaining, 208.976562 MB of memory in use. ENERGY: 461640 731.8885 2054.6547 2005.4086 128.5951 -205864.1812 17860.9587 110.6002 0.0000 34293.8215 -148678.2541 299.4965 -182972.0755 -148585.7120 300.0231 115.9974 150.1496 559313.8760 25.8612 25.7830 PRESSURE: 461680 -224.751 139.926 -40.9448 135.551 163.007 -80.8645 -6.73068 -24.0305 -148.841 GPRESSURE: 461680 -175.979 134.178 -12.7192 97.8246 170.48 -173.979 -83.6288 55.3732 -122.451 PRESSAVG: 461680 -99.7965 118.877 -59.8587 69.0468 37.9073 -82.4928 -78.3742 10.2313 35.4952 GPRESSAVG: 461680 -91.1253 119.794 -49.2104 60.523 36.753 -90.9986 -81.6884 1.46294 27.368 TIMING: 461680 CPU: 1396.85, 0.00290285/step Wall: 1396.85, 0.00290285/step, 0.0308992 hours remaining, 208.976562 MB of memory in use. ENERGY: 461680 713.5415 2057.6867 2004.8067 119.0268 -205518.5582 17458.7333 117.5397 0.0000 34454.7269 -148592.4967 300.9017 -183047.2236 -148503.3980 300.7614 -70.1948 -42.6502 559926.8682 -8.7980 -9.0014 PRESSURE: 461720 -65.3786 -31.1357 -35.7391 -36.3241 -41.3972 10.4453 -38.7467 -53.6496 83.8465 GPRESSURE: 461720 -7.04432 4.09254 -48.7354 -109.728 -38.9062 61.8213 -47.099 -39.166 133.251 PRESSAVG: 461720 -110.546 13.2338 -51.9397 7.79453 -48.9884 -48.4652 -25.6544 -50.7263 1.85775 GPRESSAVG: 461720 -112.453 8.82977 -50.2016 7.44322 -52.5152 -46.1417 -36.8454 -49.9035 8.1409 TIMING: 461720 CPU: 1396.97, 0.00294412/step Wall: 1396.97, 0.00294412/step, 0.0313059 hours remaining, 208.976562 MB of memory in use. ENERGY: 461720 724.6787 2048.8189 2003.0465 122.7258 -205732.6129 17620.8335 120.4369 0.0000 34479.2639 -148612.8088 301.1160 -183092.0727 -148518.1489 301.5656 -7.6431 29.1002 559347.8626 -52.5589 -52.2757 PRESSURE: 461760 43.4668 -206.772 75.3114 -196.502 101.174 -66.6281 74.0474 -77.1259 114.183 GPRESSURE: 461760 62.7748 -154.553 31.2067 -194.779 140.888 -98.5568 162.05 -143.753 151.229 PRESSAVG: 461760 4.91444 -5.47039 -24.0788 -6.94628 -60.4591 -72.4143 -34.656 -116.141 76.3903 GPRESSAVG: 461760 -0.567372 -10.1857 -40.9011 -1.83574 -52.8617 -80.5732 -29.294 -113.23 73.6502 TIMING: 461760 CPU: 1397.09, 0.00290723/step Wall: 1397.09, 0.00290723/step, 0.0308812 hours remaining, 208.976562 MB of memory in use. ENERGY: 461760 722.7616 2048.0195 2024.3784 117.0207 -206091.0158 17998.3488 126.0790 0.0000 34316.7919 -148737.6158 299.6971 -183054.4077 -148641.3349 300.4396 86.2744 118.2974 558867.3587 6.9485 6.7404 PRESSURE: 461800 21.1463 44.3995 186.01 75.7763 -18.3888 -36.1745 182.92 17.9069 108.835 GPRESSURE: 461800 79.6587 26.6957 149.468 35.2951 -21.6814 -88.1906 185.426 9.68814 164.935 PRESSAVG: 461800 8.52484 -28.2539 78.7247 -6.39615 23.758 -44.9323 81.9374 -15.4949 13.7322 GPRESSAVG: 461800 8.91694 -30.5841 93.1588 -1.2985 19.5127 -33.977 79.7259 -28.2802 16.3192 TIMING: 461800 CPU: 1397.2, 0.00289584/step Wall: 1397.2, 0.00289584/step, 0.0307281 hours remaining, 208.976562 MB of memory in use. ENERGY: 461800 709.9336 2005.1534 2016.3263 111.9331 -206163.5184 17971.7729 118.1919 0.0000 34535.4092 -148694.7982 301.6063 -183230.2074 -148591.2869 299.9125 37.1974 74.3040 559362.7172 15.3384 14.9163 PRESSURE: 461840 -127.462 -80.6189 -97.1541 -43.2616 34.154 -121.384 -100.66 -62.1973 124.355 GPRESSURE: 461840 -73.2202 -142.291 -133.632 -14.5693 -3.87763 -84.1857 -185.51 -68.7423 194.881 PRESSAVG: 461840 -72.2831 -76.0053 -37.8504 -46.4571 -37.7608 -177.907 -42.4551 -118.013 112.488 GPRESSAVG: 461840 -67.5345 -67.0099 -36.9034 -59.08 -36.7503 -182.629 -39.6574 -97.2471 106.647 TIMING: 461840 CPU: 1397.32, 0.00289729/step Wall: 1397.32, 0.00289728/step, 0.0307112 hours remaining, 208.976562 MB of memory in use. ENERGY: 461840 749.9904 2087.7806 2001.9200 114.2559 -206156.1262 17892.9619 120.7620 0.0000 34495.6768 -148692.7787 301.2593 -183188.4555 -148598.7913 300.4490 10.3490 39.2611 558256.7584 0.8148 0.7873 PRESSURE: 461880 -7.82435 -90.3363 39.058 -21.7865 326.994 -80.076 22.4404 28.3077 125.882 GPRESSURE: 461880 63.2685 -33.5697 -8.97209 -87.5375 347.42 -132.504 108.957 15.0735 123.573 PRESSAVG: 461880 -143.053 61.0772 -96.9234 118.165 121.559 -85.5215 -93.4723 9.01222 84.9473 GPRESSAVG: 461880 -149.568 66.6149 -99.6 116.483 119.338 -85.5939 -90.0644 -12.6656 92.4818 TIMING: 461880 CPU: 1397.44, 0.00291189/step Wall: 1397.44, 0.00291189/step, 0.0308337 hours remaining, 208.976562 MB of memory in use. ENERGY: 461880 715.5222 2025.7986 1976.7970 129.8492 -205902.3011 17915.2032 110.7890 0.0000 34357.6774 -148670.6644 300.0541 -183028.3418 -148573.1642 300.0666 148.3504 178.0873 557754.0984 21.1509 20.7506 PRESSURE: 461920 -45.9842 -23.5326 92.8057 99.0424 -73.3771 225.883 24.5787 275.155 -413.588 GPRESSURE: 461920 6.00712 -80.1266 32.6315 81.7537 -97.7656 213.466 -37.0993 246.568 -333.803 PRESSAVG: 461920 42.6525 -78.7225 4.5951 23.8478 54.8608 -130.332 -44.3024 -54.7293 -26.3512 GPRESSAVG: 461920 45.8749 -86.3628 4.67715 37.2882 53.628 -127.573 -47.8447 -40.5215 -27.4928 TIMING: 461920 CPU: 1397.55, 0.00290475/step Wall: 1397.55, 0.00290476/step, 0.0307259 hours remaining, 208.976562 MB of memory in use. ENERGY: 461920 757.8248 1998.2211 1999.1758 131.6774 -205874.2629 17795.9297 114.3137 0.0000 34454.7146 -148622.4058 300.9016 -183077.1203 -148531.5947 300.8771 -177.6498 -141.8540 559000.3820 23.7207 24.0034 PRESSURE: 461960 -257.582 -55.6106 147.393 45.717 -363.732 11.833 58.4588 -101.536 -452.82 GPRESSURE: 461960 -211.126 -15.3371 121.656 -5.33161 -334.65 -26.5522 103.686 -173.502 -421.049 PRESSAVG: 461960 109.664 -37.0443 125.772 68.8601 18.2429 162.802 51.7719 136.45 -88.6702 GPRESSAVG: 461960 107.149 -40.4066 122.209 67.5104 21.82 162.955 53.396 130.928 -89.941 TIMING: 461960 CPU: 1397.67, 0.00292625/step Wall: 1397.67, 0.00292625/step, 0.0309207 hours remaining, 208.976562 MB of memory in use. ENERGY: 461960 781.5626 2041.6226 1985.8097 107.1449 -205433.2746 17541.2634 109.8821 0.0000 34328.4462 -148537.5431 299.7989 -182865.9893 -148440.7583 300.0142 -358.0446 -322.2749 559911.4600 13.0788 13.0092 PRESSURE: 462000 -256.462 126.574 134.256 178.679 54.176 175.643 98.7087 41.525 -716.589 GPRESSURE: 462000 -266.481 113.367 75.7059 198.441 70.5019 195.258 116.593 3.27773 -619.664 PRESSAVG: 462000 -72.4094 -28.9931 109.445 49.2635 108.124 27.5473 43.4885 -111.906 -113.784 GPRESSAVG: 462000 -69.7726 -21.2206 105.201 47.1656 104.911 28.6156 55.384 -114.592 -112.822 TIMING: 462000 CPU: 1397.79, 0.00292833/step Wall: 1397.79, 0.00292834/step, 0.0309102 hours remaining, 208.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 462000 738.0815 2083.4246 2001.4813 110.1673 -205527.6205 17568.1979 118.2843 0.0000 34379.0461 -148528.9374 300.2408 -182907.9835 -148428.5290 300.3887 -306.2916 -271.8812 559539.7872 -26.0229 -25.8945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 462000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 462000 WRITING COORDINATES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 462000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 462040 -256.409 -156.248 16.7683 -133.02 -75.1311 -8.2268 0.202137 -88.6399 -370.34 GPRESSURE: 462040 -190.74 -75.9985 38.8148 -149.63 -29.9653 27.8731 15.899 -75.9001 -391.021 PRESSAVG: 462040 19.5967 -1.51418 2.66707 38.3518 57.2323 116.069 -19.0527 3.74917 -53.5178 GPRESSAVG: 462040 17.4581 -13.6227 8.21762 47.1216 60.1262 108.565 -21.7767 13.006 -53.6645 TIMING: 462040 CPU: 1397.92, 0.00339061/step Wall: 1397.92, 0.0033906/step, 0.035752 hours remaining, 208.976562 MB of memory in use. ENERGY: 462040 732.8594 2041.2604 2001.7975 108.5845 -205418.3443 17409.2523 114.1298 0.0000 34330.9510 -148679.5093 299.8207 -183010.4603 -148579.7270 299.3745 -233.9600 -203.9089 558863.8989 7.7704 7.9733 PRESSURE: 462080 -9.62775 40.0132 -62.5026 -15.6007 -65.7202 -67.7892 -76.7211 -133.897 75.4269 GPRESSURE: 462080 19.1402 -10.8011 -158.886 -66.3301 -55.6443 -36.482 -67.3312 -182.672 142.578 PRESSAVG: 462080 -127.113 94.3345 -0.826536 73.5132 118.851 57.2364 -18.6777 -2.27264 100.5 GPRESSAVG: 462080 -129.781 106.023 -0.466784 66.48 119.138 56.2363 -19.9164 0.256365 101.326 TIMING: 462080 CPU: 1398.04, 0.00291238/step Wall: 1398.04, 0.00291238/step, 0.0306771 hours remaining, 208.976562 MB of memory in use. ENERGY: 462080 736.6498 2030.4305 1990.7541 109.6379 -205623.0693 17793.8698 106.9723 0.0000 34294.0517 -148560.7031 299.4985 -182854.7548 -148455.9255 299.8249 0.0263 35.3580 558151.6963 30.7458 30.2279 PRESSURE: 462120 59.3447 185.976 95.0465 134.479 -205.847 -230.632 62.8308 -254.946 -0.682069 GPRESSURE: 462120 74.8902 246.642 -8.31128 92.6503 -153.223 -195.028 136.305 -291.288 28.9031 PRESSAVG: 462120 41.2865 51.9718 6.92071 -1.02275 -154.476 -73.6035 -12.1742 -127.11 125.568 GPRESSAVG: 462120 38.8235 43.0613 10.0225 -5.60742 -147.211 -63.7783 -18.0905 -136.976 120.369 TIMING: 462120 CPU: 1398.15, 0.00288264/step Wall: 1398.15, 0.00288264/step, 0.0303318 hours remaining, 208.976562 MB of memory in use. ENERGY: 462120 730.8780 2062.5862 1962.9453 118.3213 -205909.9225 17861.5882 106.0950 0.0000 34437.1738 -148630.3347 300.7484 -183067.5085 -148536.8166 299.8333 -49.0614 -16.4764 559106.2787 4.1265 3.9938 PRESSURE: 462160 53.4588 52.152 63.7534 -45.32 -12.9488 -89.7135 85.09 -50.3511 0.798203 GPRESSURE: 462160 41.3332 -41.3208 100.552 -19.3359 41.4724 -139.174 93.2731 -53.12 57.3124 PRESSAVG: 462160 62.0718 130.929 121.206 62.0012 -189.681 -91.6928 122.624 -88.0689 89.0364 GPRESSAVG: 462160 64.6219 141.44 117.247 63.1609 -194.005 -106.279 117.162 -73.8405 89.9278 TIMING: 462160 CPU: 1398.27, 0.00291164/step Wall: 1398.27, 0.00291164/step, 0.0306045 hours remaining, 208.976562 MB of memory in use. ENERGY: 462160 726.7147 2027.9150 2007.5843 113.7779 -205976.5901 17979.2830 119.9985 0.0000 34300.8690 -148700.4477 299.5580 -183001.3167 -148607.1290 300.3990 13.7694 46.7060 559082.8638 -12.8575 -13.1517 PRESSURE: 462200 -1.99867 74.8104 246.886 19.1413 37.7938 -275.655 232.327 -168.799 221.671 GPRESSURE: 462200 58.8697 110.782 257.317 33.0044 20.3926 -283.194 152.383 -207.707 276.266 PRESSAVG: 462200 -14.8802 13.5898 89.439 -75.8745 -70.8611 -190.764 103.107 -121.07 220.527 GPRESSAVG: 462200 -12.2876 12.5432 90.2247 -72.6401 -78.6292 -180.668 116.01 -133.759 225.056 TIMING: 462200 CPU: 1398.39, 0.00290685/step Wall: 1398.39, 0.00290686/step, 0.030522 hours remaining, 208.976562 MB of memory in use. ENERGY: 462200 699.5955 2082.4908 2020.2546 97.8501 -206236.4528 18079.5974 112.5444 0.0000 34429.4190 -148714.7010 300.6807 -183144.1200 -148610.0968 300.1772 85.8221 118.5094 558152.9235 44.9285 44.7131 PRESSURE: 462240 90.8002 -33.8572 294.106 -62.6791 72.9629 -236.905 173.254 -137.591 125.309 GPRESSURE: 462240 101.601 -26.5612 293.649 -64.2685 108.908 -168.754 257.863 -273.62 179.725 PRESSAVG: 462240 27.1592 47.8416 169.533 9.02575 -109.29 -233.776 90.7413 -118.196 199.221 GPRESSAVG: 462240 27.877 50.1543 164.703 10.8229 -108.039 -238.464 87.5982 -108.849 197.041 TIMING: 462240 CPU: 1398.5, 0.0029245/step Wall: 1398.5, 0.00292449/step, 0.0306747 hours remaining, 208.988281 MB of memory in use. ENERGY: 462240 704.9865 2037.4500 2008.2568 105.3640 -205879.3880 17885.1730 115.2076 0.0000 34299.4606 -148723.4896 299.5457 -183022.9502 -148624.9717 300.1512 96.3574 130.0782 557676.9348 39.0300 38.9596 PRESSURE: 462280 153.289 -142.194 106.484 -111.953 -162.259 49.9042 -24.8864 76.9189 -131.51 GPRESSURE: 462280 222.129 -120.968 184.999 -76.5771 -182.502 64.7823 -131.795 134.913 -79.7311 PRESSAVG: 462280 99.4216 -76.2621 155.463 -73.185 -48.4219 -39.5883 18.4604 5.42513 -37.4366 GPRESSAVG: 462280 91.4975 -80.8115 160.765 -84.3588 -39.1539 -29.5985 17.1899 -1.72782 -38.5433 TIMING: 462280 CPU: 1398.62, 0.00289795/step Wall: 1398.62, 0.00289795/step, 0.0303641 hours remaining, 208.988281 MB of memory in use. ENERGY: 462280 714.7410 2096.0645 2029.0384 114.6633 -205749.5524 17748.8800 109.8484 0.0000 34235.6212 -148700.6956 298.9882 -182936.3168 -148605.8275 299.7594 -46.8268 -13.3680 557766.3329 4.5210 4.6001 PRESSURE: 462320 -150.261 -176.785 106.764 -108.447 -34.1209 136.417 69.065 112.042 -34.3891 GPRESSURE: 462320 -126.535 -177.663 92.0911 -17.9906 41.3686 149.235 105.567 146.646 -32.1446 PRESSAVG: 462320 -19.0294 -143.982 74.416 -91.0618 28.417 120.978 -28.2666 108.168 -53.1508 GPRESSAVG: 462320 -12.4492 -146.327 73.7764 -84.4176 18.2407 121.874 -41.0662 105.359 -49.745 TIMING: 462320 CPU: 1398.73, 0.00290421/step Wall: 1398.73, 0.00290422/step, 0.0303975 hours remaining, 208.988281 MB of memory in use. ENERGY: 462320 723.1039 2023.7053 2029.4621 101.9865 -205660.6118 17757.5332 110.0987 0.0000 34227.1490 -148687.5731 298.9142 -182914.7221 -148587.0365 299.1131 -72.9236 -39.1038 557399.0992 -14.5877 -14.6512 PRESSURE: 462360 -521.83 -312.621 -139.751 -265.505 -305.331 44.5455 -95.8275 30.9583 -400.008 GPRESSURE: 462360 -475.053 -392.067 -117.982 -205.829 -281.669 -44.4495 -18.7503 53.9424 -347.486 PRESSAVG: 462360 90.3662 -157.714 0.513393 -96.9509 -33.4621 2.54041 28.9254 -3.89291 -46.0293 GPRESSAVG: 462360 91.5719 -156.395 -4.78115 -100.971 -26.7297 -9.75418 48.8261 2.4645 -52.8798 TIMING: 462360 CPU: 1398.85, 0.00289846/step Wall: 1398.85, 0.00289846/step, 0.030305 hours remaining, 208.988281 MB of memory in use. ENERGY: 462360 726.9899 2043.3393 1979.3107 113.9460 -204998.5998 17160.3968 124.8648 0.0000 34261.1214 -148588.6310 299.2109 -182849.7524 -148486.9632 299.4497 -409.0564 -368.0694 558346.6075 3.6250 3.9875 PRESSURE: 462400 -412.038 10.1946 23.5255 4.38685 -64.546 165.93 23.8834 151.466 -51.1703 GPRESSURE: 462400 -369.67 -17.6596 11.035 -74.4006 -49.4768 103.427 -38.4042 225.8 0.183116 PRESSAVG: 462400 -217.508 -182.274 21.13 -156.447 -18.58 82.6111 42.7356 69.0137 86.4784 GPRESSAVG: 462400 -220.733 -178.284 23.8758 -153.537 -19.1775 101.708 29.4458 60.3195 90.2977 TIMING: 462400 CPU: 1398.97, 0.00294165/step Wall: 1398.97, 0.00294165/step, 0.0307239 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: 462400 726.0247 2015.1031 1996.0487 118.4001 -205352.4034 17469.5348 119.5155 0.0000 34321.6017 -148586.1748 299.7391 -182907.7765 -148484.5570 300.0251 -175.9182 -139.6546 558076.9771 -49.8699 -49.8708 PRESSURE: 462440 198.891 68.5733 -63.3335 71.583 -73.504 -49.7742 -90.2007 -74.297 46.9748 GPRESSURE: 462440 181.136 24.1001 -116.581 134.169 8.81566 -73.1756 -96.3675 -84.2747 86.1661 PRESSAVG: 462440 -8.05909 49.2649 46.1374 38.4606 14.6991 68.7391 23.2877 47.9643 8.80569 GPRESSAVG: 462440 -14.1003 44.1031 48.3664 43.1506 12.4819 55.3239 29.4039 59.3771 16.3961 TIMING: 462440 CPU: 1399.09, 0.00293939/step Wall: 1399.09, 0.00293938/step, 0.0306676 hours remaining, 208.988281 MB of memory in use. ENERGY: 462440 742.3161 2062.8537 2018.2188 119.0661 -205932.5565 17921.7994 116.9412 0.0000 34369.0159 -148582.3452 300.1532 -182951.3611 -148488.7992 300.3175 57.4540 92.0392 557723.9817 5.1486 4.9259 PRESSURE: 462480 163.631 -26.0823 154.655 -46.2977 172.731 20.0445 76.2353 -4.69168 304.532 GPRESSURE: 462480 203.807 -53.297 64.7549 22.7147 168.951 33.5162 159.106 -40.8402 368.191 PRESSAVG: 462480 -72.6644 -6.67145 80.7134 -7.60792 19.1418 11.5279 22.6743 -25.9139 91.3349 GPRESSAVG: 462480 -67.5981 0.585059 80.9327 -20.0753 23.8987 10.0685 29.4492 -25.7592 80.1361 TIMING: 462480 CPU: 1399.2, 0.00294199/step Wall: 1399.2, 0.00294199/step, 0.0306621 hours remaining, 208.988281 MB of memory in use. ENERGY: 462480 747.1376 2089.9455 2018.9732 109.1238 -206362.7194 18218.0335 116.2514 0.0000 34444.5336 -148618.7208 300.8127 -183063.2543 -148517.6786 300.3366 213.6316 246.9830 557569.5095 12.6041 12.1455 PRESSURE: 462520 121.354 176.493 -65.1635 129.186 26.5747 22.206 -150.558 64.4033 215.792 GPRESSURE: 462520 143.148 126.035 0.371083 141.171 42.7056 11.4996 -62.4463 28.0865 270.156 PRESSAVG: 462520 58.8811 69.0106 46.0544 29.9802 -37.4953 -6.01864 -26.4854 21.9471 62.374 GPRESSAVG: 462520 59.7185 62.4492 46.832 35.1158 -37.5158 -3.46305 -30.8332 21.9588 62.1942 TIMING: 462520 CPU: 1399.32, 0.00292872/step Wall: 1399.32, 0.00292872/step, 0.0304912 hours remaining, 208.988281 MB of memory in use. ENERGY: 462520 721.3076 2046.7057 1987.0974 109.5702 -206065.9146 17952.2948 128.1897 0.0000 34478.7828 -148641.9665 301.1118 -183120.7492 -148541.1792 300.4859 121.2401 152.0032 557397.0777 27.9199 28.1323 PRESSURE: 462560 -258.596 232.34 65.6155 165.665 -53.889 -15.2102 -19.711 65.1276 -38.4831 GPRESSURE: 462560 -198.715 264.197 70.8944 117.994 -54.1148 4.49737 51.2233 28.9896 -0.430455 PRESSAVG: 462560 87.1204 106.754 107.021 59.477 -34.3508 38.9743 22.7026 99.2001 14.9071 GPRESSAVG: 462560 86.4896 103.235 108.371 69.3549 -42.9684 31.9288 21.5303 98.4227 23.2905 TIMING: 462560 CPU: 1399.44, 0.00295107/step Wall: 1399.44, 0.00295107/step, 0.0306911 hours remaining, 208.988281 MB of memory in use. ENERGY: 462560 729.7677 2067.7913 2000.8612 108.4471 -205408.1894 17508.2224 123.2491 0.0000 34243.5000 -148626.3506 299.0570 -182869.8506 -148538.0305 299.9944 -116.9895 -84.4201 559000.3468 22.5589 22.2706 PRESSURE: 462600 -145.222 -42.151 134.647 -120.752 114.302 -80.0234 63.7309 -15.4943 -275.827 GPRESSURE: 462600 -159.767 0.323721 131.502 -126.77 203.551 0.749275 69.1049 -56.2379 -228.826 PRESSAVG: 462600 -70.6183 69.5795 80.6686 -24.8129 10.0644 -143.582 14.9249 -65.0437 -17.7739 GPRESSAVG: 462600 -68.5028 70.6867 72.013 -27.7135 13.884 -135.257 17.9717 -63.0416 -22.0112 TIMING: 462600 CPU: 1399.56, 0.00291817/step Wall: 1399.56, 0.00291817/step, 0.0303165 hours remaining, 208.988281 MB of memory in use. ENERGY: 462600 731.3767 2094.4750 2000.7945 119.1877 -205759.2087 17556.3241 112.2163 0.0000 34537.7399 -148607.0944 301.6267 -183144.8344 -148501.6585 300.6490 -102.2491 -61.6808 558470.5634 -26.1093 -25.5434 PRESSURE: 462640 217.846 34.6483 -54.1171 19.2729 -483.075 -84.7074 -101.568 -81.5693 -79.058 GPRESSURE: 462640 253.896 65.5572 -23.4246 20.7432 -427.79 -51.2371 -99.7378 -52.8407 -69.1033 PRESSAVG: 462640 -7.05649 9.16037 60.0499 -29.0019 -62.5247 13.2955 1.3502 48.132 -57.5522 GPRESSAVG: 462640 -4.63543 4.51971 73.334 -35.8829 -58.9145 16.1799 -6.24817 35.5671 -66.0429 TIMING: 462640 CPU: 1399.67, 0.00292667/step Wall: 1399.67, 0.00292667/step, 0.0303723 hours remaining, 208.988281 MB of memory in use. ENERGY: 462640 749.4083 2020.9422 1992.7344 110.0196 -205338.8029 17482.0998 104.7671 0.0000 34281.4253 -148597.4063 299.3882 -182878.8315 -148498.4107 299.9772 -114.7625 -80.9989 558425.3979 -42.3778 -43.1976 PRESSURE: 462680 281.718 -229.449 235.79 -263.734 40.3695 42.3949 227.6 -134.237 -161.417 GPRESSURE: 462680 269.788 -249.25 208.256 -234.187 75.5736 72.9364 243.264 -96.3915 -70.8069 PRESSAVG: 462680 140.01 -72.5087 121.306 -91.1506 -154.174 43.3585 83.5493 -36.6156 38.0882 GPRESSAVG: 462680 131.401 -70.7619 115.779 -86.2721 -154.674 47.807 87.7332 -33.147 46.4913 TIMING: 462680 CPU: 1399.79, 0.00289778/step Wall: 1399.79, 0.00289778/step, 0.0300403 hours remaining, 208.988281 MB of memory in use. ENERGY: 462680 725.1071 2089.8972 2015.0743 128.8209 -206116.4650 18053.6954 112.4480 0.0000 34352.7612 -148638.6609 300.0112 -182991.4221 -148542.7479 300.0770 53.5567 91.5183 556923.3396 7.9748 7.7396 PRESSURE: 462720 94.9564 -30.2766 -128.051 -81.0926 -93.0517 285.177 -101.556 62.5667 161.29 GPRESSURE: 462720 162.987 -0.749024 -24.1477 -74.0535 -83.5841 253.271 -117.695 74.439 184.011 PRESSAVG: 462720 54.4057 -34.4822 112.3 -87.8787 -100.548 162.025 119.69 -63.7386 -42.5606 GPRESSAVG: 462720 56.4105 -29.104 114.165 -98.2881 -101.121 147.499 125.696 -60.5018 -43.4613 TIMING: 462720 CPU: 1399.91, 0.0029146/step Wall: 1399.91, 0.0029146/step, 0.0301823 hours remaining, 208.988281 MB of memory in use. ENERGY: 462720 712.1194 2055.5749 2008.4826 99.6992 -206069.8785 17925.1373 119.3846 0.0000 34437.7282 -148711.7523 300.7532 -183149.4805 -148618.4383 300.6261 54.3982 87.8047 556630.8317 -29.5675 -29.3907 PRESSURE: 462760 -147.411 40.4518 67.0609 8.78703 -151.935 184.842 87.1749 27.8233 -72.0403 GPRESSURE: 462760 -226.818 46.3928 155.453 67.9141 -44.3435 179.425 30.0441 42.7471 -8.96508 PRESSAVG: 462760 162.201 -50.3795 27.0829 -85.8086 -96.0237 254.054 62.6027 59.4111 -3.69355 GPRESSAVG: 462760 161.396 -50.5649 14.0794 -70.9778 -96.9598 252.737 62.0067 67.3206 -1.90792 TIMING: 462760 CPU: 1400.02, 0.0028976/step Wall: 1400.02, 0.0028976/step, 0.029974 hours remaining, 208.988281 MB of memory in use. ENERGY: 462760 738.6028 2013.7529 1995.0149 116.6332 -205652.8031 17561.0135 123.2968 0.0000 34344.7981 -148759.6908 299.9417 -183104.4889 -148666.4523 300.6803 -123.7956 -93.3756 556963.4525 20.8279 20.8426 PRESSURE: 462800 -93.6005 8.42486 4.33181 -7.67901 -13.8185 8.20548 93.9662 -30.3027 -360.171 GPRESSURE: 462800 -30.0974 33.0539 31.2246 -12.4929 18.7504 -49.5177 82.8932 28.5107 -363.269 PRESSAVG: 462800 -74.9292 46.4845 14.0463 26.776 62.859 83.7573 48.8399 -12.3882 -211.462 GPRESSAVG: 462800 -72.8345 52.0035 29.1687 26.1898 67.0118 84.7397 42.308 -4.91593 -216.85 TIMING: 462800 CPU: 1400.14, 0.00293464/step Wall: 1400.14, 0.00293464/step, 0.0303246 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: 462800 714.2061 2077.5948 1996.4304 115.8416 -205764.9628 17427.7475 117.6466 0.0000 34505.9156 -148809.5799 301.3487 -183315.4956 -148721.4277 300.1554 -155.8634 -124.8719 557386.8987 -74.5109 -74.2241 PRESSURE: 462840 -99.6357 81.2729 -3.73384 67.9322 -204.912 -298.754 114.331 -262.079 -482.114 GPRESSURE: 462840 -89.5488 40.5394 -97.2403 154.139 -198.028 -282.232 203.763 -287.184 -405.838 PRESSAVG: 462840 143.832 28.7589 -134.261 17.9947 -28.7609 -118.669 -18.401 -110.285 -105.722 GPRESSAVG: 462840 144.472 28.0531 -133.989 15.5229 -36.002 -122.754 -16.1894 -112.206 -101.084 TIMING: 462840 CPU: 1400.26, 0.00292226/step Wall: 1400.26, 0.00292226/step, 0.0301642 hours remaining, 208.988281 MB of memory in use. ENERGY: 462840 717.3624 2121.8362 1992.1918 103.3086 -205628.9782 17403.4433 112.3015 0.0000 34423.4488 -148755.0857 300.6285 -183178.5344 -148667.1913 300.2631 -262.2208 -231.1383 557694.5916 3.1162 2.4618 PRESSURE: 462880 -197.941 -38.6562 22.7762 33.0327 -89.1358 -120.666 123.085 -80.7737 -295.312 GPRESSURE: 462880 -118.567 -1.84361 -26.7992 -23.1023 -73.321 -114.097 249.836 -48.5899 -292.856 PRESSAVG: 462880 90.6797 45.6346 29.8274 70.7103 59.5263 -292.181 135.264 -253.028 -0.680745 GPRESSAVG: 462880 90.9107 40.7895 28.0297 71.908 61.5385 -295.911 140.743 -245.292 -1.81111 TIMING: 462880 CPU: 1400.37, 0.00292703/step Wall: 1400.37, 0.00292703/step, 0.0301809 hours remaining, 208.988281 MB of memory in use. ENERGY: 462880 729.9552 2078.2813 1980.2205 122.6369 -205531.8537 17424.2740 110.4476 0.0000 34369.9870 -148716.0513 300.1616 -183086.0383 -148612.4975 300.9215 -194.1297 -161.5811 558189.7907 49.8417 50.2127 PRESSURE: 462920 143.635 -293.503 53.5184 -166.059 -115.75 -73.7284 75.5755 41.1873 -358.098 GPRESSURE: 462920 187.41 -288.56 103.816 -159.547 -59.7893 -81.7928 64.2308 105.392 -357.963 PRESSAVG: 462920 155.248 -10.9735 56.0198 87.2273 -114.751 -48.3506 115.007 19.8663 -77.7588 GPRESSAVG: 462920 153.747 -2.22874 53.9082 85.4603 -120.056 -36.3337 109.75 1.80363 -71.3178 TIMING: 462920 CPU: 1400.49, 0.00289983/step Wall: 1400.49, 0.00289983/step, 0.0298683 hours remaining, 208.988281 MB of memory in use. ENERGY: 462920 753.6725 2094.5053 2004.2539 123.3701 -205254.7341 17336.9213 113.1998 0.0000 34213.4654 -148615.3458 298.7947 -182828.8112 -148515.4344 299.9507 -110.0706 -76.7807 558198.0125 -12.4207 -12.5423 PRESSURE: 462960 -159.496 -211.762 22.2734 -58.3531 -13.6979 -13.7209 18.1183 144.02 103.577 GPRESSURE: 462960 -97.9906 -225.988 2.57746 -75.4318 12.7652 28.0168 23.4907 99.9508 131.082 PRESSAVG: 462960 -54.9546 -336.733 28.2257 -182.571 14.9785 -78.906 40.7805 74.4463 39.3126 GPRESSAVG: 462960 -54.9263 -343.573 29.5024 -180.866 22.6766 -81.7941 31.3129 76.2153 31.7019 TIMING: 462960 CPU: 1400.61, 0.00291498/step Wall: 1400.61, 0.00291498/step, 0.0299919 hours remaining, 208.988281 MB of memory in use. ENERGY: 462960 737.1102 2029.7210 2007.3314 121.8204 -205731.8186 17649.0632 122.4410 0.0000 34415.6435 -148648.6880 300.5604 -183064.3315 -148549.2655 299.9544 -23.2057 15.2856 557014.9871 -0.2212 -0.1826 PRESSURE: 463000 109.412 122.99 -75.7361 206.391 -215.618 -49.7572 -104.491 -0.203537 -73.481 GPRESSURE: 463000 118.623 120.696 -49.385 256.125 -179.852 -8.76903 -161.94 -38.8989 -20.2416 PRESSAVG: 463000 75.6894 -64.6114 -34.8996 46.5071 -188.597 10.377 -61.1748 108.185 107.547 GPRESSAVG: 463000 83.1515 -58.7028 -40.5333 45.1789 -192.423 18.6701 -54.6101 102.388 103.734 TIMING: 463000 CPU: 1400.72, 0.00294307/step Wall: 1400.72, 0.00294307/step, 0.0302482 hours remaining, 208.988281 MB of memory in use. ENERGY: 463000 756.6867 2103.1537 2011.1495 119.9452 -205878.4990 17644.9763 119.8221 0.0000 34506.4019 -148616.3636 301.3530 -183122.7656 -148523.6344 301.1768 -59.8957 -27.1571 556354.3851 -1.7870 -1.8459 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 463000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 463000 WRITING COORDINATES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 463000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 463040 -73.9301 -201.283 -54.6377 -184.884 -247.384 273.569 15.1446 170.001 102.691 GPRESSURE: 463040 1.34331 -198.511 -22.3264 -144.688 -203.232 189.531 -37.0022 240.926 81.6575 PRESSAVG: 463040 22.9986 8.96916 -24.9865 65.9661 -57.7681 21.7121 -9.33825 -5.69091 50.3868 GPRESSAVG: 463040 13.7009 -1.89851 -20.049 63.4552 -54.9801 13.6296 -3.34102 9.60098 55.688 TIMING: 463040 CPU: 1400.88, 0.00399676/step Wall: 1400.88, 0.00399676/step, 0.0410334 hours remaining, 208.988281 MB of memory in use. ENERGY: 463040 740.5359 2061.4216 1993.1056 118.3965 -205937.6308 17796.8337 117.6083 0.0000 34450.4822 -148659.2469 300.8646 -183109.7291 -148561.5949 301.1485 -72.8746 -40.0771 556820.0674 5.2057 4.8029 PRESSURE: 463080 -301.003 232.147 78.2465 174.862 127.056 83.8628 121.396 -90.2665 -78.5839 GPRESSURE: 463080 -198.01 184.664 59.0671 200.051 115.82 75.5946 118.828 -141.813 -63.0659 PRESSAVG: 463080 -159.63 87.7828 -122.494 58.6842 -49.6146 90.5641 -59.4273 -63.59 118.921 GPRESSAVG: 463080 -160.395 94.0759 -131.164 63.1232 -48.7459 95.9294 -64.9808 -82.2419 119.652 TIMING: 463080 CPU: 1401, 0.00290433/step Wall: 1401, 0.00290433/step, 0.0297856 hours remaining, 208.988281 MB of memory in use. ENERGY: 463080 752.8915 2079.3280 1970.9535 108.0710 -205581.0032 17666.3903 115.3933 0.0000 34262.7016 -148625.2739 299.2247 -182887.9755 -148533.3465 299.1066 -84.1769 -48.4185 557926.6510 -30.1080 -29.8296 PRESSURE: 463120 -115.7 196.007 99.4294 115.599 -11.6963 237.654 87.3331 22.6701 -51.3984 GPRESSURE: 463120 -91.7387 311.352 182.902 19.9709 70.8759 201.375 105.116 31.2178 -60.738 PRESSAVG: 463120 35.01 247.266 36.7864 168.499 9.79514 252.433 55.0323 58.7119 -75.3331 GPRESSAVG: 463120 34.2551 246.85 44.2264 166.226 12.9711 236.551 54.7495 68.4652 -79.059 TIMING: 463120 CPU: 1401.12, 0.00293981/step Wall: 1401.12, 0.00293981/step, 0.0301167 hours remaining, 208.988281 MB of memory in use. ENERGY: 463120 704.6024 2075.4811 2008.1010 100.7556 -205728.7735 17665.8875 118.2413 0.0000 34417.0383 -148638.6662 300.5726 -183055.7045 -148536.4915 299.9915 -59.5982 -27.2003 557548.3708 -10.1760 -10.6110 PRESSURE: 463160 -283.135 28.2321 -17.6546 -33.6514 238.964 142.162 16.3443 23.0124 -116.55 GPRESSURE: 463160 -178.13 95.7046 67.5958 5.68862 229.831 148.389 25.8214 41.8496 -107.873 PRESSAVG: 463160 14.8364 89.566 58.4041 26.3815 181.244 137.081 66.3351 -40.7039 -153.938 GPRESSAVG: 463160 16.2694 89.4633 56.2337 26.4611 176.7 154.033 71.5413 -35.9932 -149.754 TIMING: 463160 CPU: 1401.24, 0.00296719/step Wall: 1401.24, 0.00296719/step, 0.0303643 hours remaining, 208.988281 MB of memory in use. ENERGY: 463160 789.4951 2064.3010 1983.6796 109.9987 -205760.3415 17707.1812 115.7321 0.0000 34427.3729 -148562.5810 300.6628 -182989.9539 -148468.4582 299.5838 -53.5736 -18.7240 556798.2965 14.0474 14.4052 PRESSURE: 463200 -98.3751 -1.47647 -78.9485 -25.1594 177.76 -20.73 -13.7947 31.7883 84.8382 GPRESSURE: 463200 -69.3897 -38.7337 -45.8475 31.7221 324.653 43.8601 64.8207 14.8877 22.8505 PRESSAVG: 463200 -125.685 33.5951 -81.0205 -13.0054 250.78 57.2597 -15.3695 15.0912 -77.4353 GPRESSAVG: 463200 -123.404 37.634 -76.279 -22.1094 247.277 53.1086 -17.014 3.38652 -77.3382 TIMING: 463200 CPU: 1401.36, 0.0029953/step Wall: 1401.36, 0.0029953/step, 0.0306186 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: 463200 718.7650 2112.3231 1978.2051 118.7354 -205832.1351 17713.8359 130.1986 0.0000 34455.1700 -148604.9020 300.9056 -183060.0720 -148509.6046 301.5178 54.7412 92.7045 556672.7579 15.8864 15.5114 PRESSURE: 463240 -60.2115 -51.1116 -168.258 -46.8023 -6.61969 -178.063 -119.428 0.0986167 -118.482 GPRESSURE: 463240 -43.347 -36.0263 -114.95 -19.0587 -9.5342 -203.168 -192.329 -35.7959 -43.3025 PRESSAVG: 463240 -0.465853 -56.0532 15.2516 -54.5834 56.565 -149.435 61.7447 -17.3977 -117.047 GPRESSAVG: 463240 -3.21226 -60.1233 14.351 -49.4705 57.3302 -156.94 64.6131 -7.38565 -117.292 TIMING: 463240 CPU: 1401.47, 0.00290594/step Wall: 1401.47, 0.00290594/step, 0.0296729 hours remaining, 208.988281 MB of memory in use. ENERGY: 463240 711.0156 2158.5123 1991.3905 117.5078 -205891.3820 17766.6279 118.1452 0.0000 34295.2115 -148732.9711 299.5086 -183028.1826 -148630.8173 300.0900 -61.7711 -32.0612 557179.2377 -20.3161 -21.0581 PRESSURE: 463280 -394.579 46.9128 -28.5138 43.6072 -99.8109 -233.738 -62.015 -33.9823 146.175 GPRESSURE: 463280 -318.655 35.7694 -0.966024 3.24586 -37.572 -239.916 -41.8679 -39.5118 109.391 PRESSAVG: 463280 -31.7058 -38.0164 -26.9283 -49.2511 92.5685 -63.3706 -7.57732 128.189 119.976 GPRESSAVG: 463280 -31.7241 -35.8588 -34.3325 -44.4691 91.9433 -54.3985 -6.00178 122.359 120.299 TIMING: 463280 CPU: 1401.59, 0.00290036/step Wall: 1401.59, 0.00290036/step, 0.0295837 hours remaining, 208.988281 MB of memory in use. ENERGY: 463280 734.3506 2105.1941 1978.0935 119.3724 -205886.4665 17627.6910 116.6262 0.0000 34420.4792 -148784.6596 300.6026 -183205.1387 -148674.6386 299.3213 -116.0716 -82.2787 557730.8021 60.2797 60.1729 PRESSURE: 463320 -131.233 -167.51 53.7122 -177.811 -466.471 -175.098 12.5334 -4.60389 84.7279 GPRESSURE: 463320 -88.9942 -155.482 62.2196 -214.318 -456.358 -167.503 36.2217 -27.7537 117.586 PRESSAVG: 463320 -94.4623 16.9524 -5.61226 16.8047 -126.864 -241.974 -37.2817 -59.6996 195.915 GPRESSAVG: 463320 -92.8295 2.29716 -6.25075 31.3707 -127.826 -248.503 -38.3823 -53.5376 196.1 TIMING: 463320 CPU: 1401.7, 0.00291383/step Wall: 1401.7, 0.00291383/step, 0.0296887 hours remaining, 208.988281 MB of memory in use. ENERGY: 463320 738.6754 2076.0274 1970.9329 126.3525 -205597.0836 17481.7932 118.3362 0.0000 34352.4533 -148732.5126 300.0085 -183084.9659 -148638.1966 300.2344 -170.9922 -142.5887 558030.7022 -8.4705 -8.1851 PRESSURE: 463360 137.089 186.542 -8.10463 151.392 136.512 -158.083 -81.9689 -9.61057 184.249 GPRESSURE: 463360 135.717 174.55 -10.2749 121.335 185.882 -70.8851 -62.4139 -68.0551 238.018 PRESSAVG: 463360 34.1455 47.7001 55.1459 25.2138 -127.861 -210.919 -3.64826 -40.502 35.0352 GPRESSAVG: 463360 33.6032 48.8033 55.8791 21.2858 -125.849 -201.015 -10.4928 -50.3675 33.9411 TIMING: 463360 CPU: 1401.82, 0.00290807/step Wall: 1401.82, 0.00290806/step, 0.0295976 hours remaining, 208.988281 MB of memory in use. ENERGY: 463360 739.4773 2125.7361 1969.3519 113.1372 -206279.5299 18160.8122 118.6226 0.0000 34255.7411 -148796.6513 299.1639 -183052.3925 -148702.4987 299.3590 152.6169 186.5390 557149.7393 -19.5600 -19.4348 PRESSURE: 463400 -170.579 91.7785 56.2061 5.63428 131.264 -118.828 -11.1152 -123.702 92.0292 GPRESSURE: 463400 -122.088 110.968 90.4464 -103.453 167.514 -165.107 -44.6543 -110.289 108.601 PRESSAVG: 463400 -93.2152 85.1787 105.17 20.8945 62.7019 -129.442 42.3378 -43.9722 129.33 GPRESSAVG: 463400 -87.9481 88.4967 112.483 17.1901 61.9752 -130.159 44.0557 -41.7112 125.779 TIMING: 463400 CPU: 1401.94, 0.00289007/step Wall: 1401.94, 0.00289007/step, 0.0293824 hours remaining, 208.988281 MB of memory in use. ENERGY: 463400 756.2894 2086.7033 1984.2419 126.7572 -206168.3479 17897.4040 113.8790 0.0000 34428.4714 -148774.6017 300.6724 -183203.0731 -148678.0250 299.9444 17.5714 51.3425 557039.7118 32.9389 33.2685 PRESSURE: 463440 -88.9928 17.848 265.681 -81.2441 -82.1177 77.8952 182.325 -43.9119 -310.189 GPRESSURE: 463440 -21.1634 16.5542 283.292 -64.4995 -40.8366 81.0575 172.883 15.1479 -313.861 PRESSAVG: 463440 59.7141 56.8398 13.15 -34.44 90.1863 -6.71394 -60.9076 -87.9993 -202.133 GPRESSAVG: 463440 52.8122 65.3164 14.199 -45.6586 94.3506 -18.9269 -65.3316 -87.4122 -199.681 TIMING: 463440 CPU: 1402.05, 0.00286955/step Wall: 1402.05, 0.00286955/step, 0.0291419 hours remaining, 208.988281 MB of memory in use. ENERGY: 463440 759.8974 2068.6441 1987.8032 127.7985 -205692.9751 17678.2337 109.9278 0.0000 34110.0559 -148850.6145 297.8916 -182960.6704 -148750.7009 299.4969 -160.4333 -125.2869 558119.7253 -17.4108 -17.5062 PRESSURE: 463480 206.15 -37.4654 138.386 -77.7906 60.6527 61.0965 4.80011 -114.157 5.08192 GPRESSURE: 463480 270.113 -100.475 47.219 -142.201 34.7221 174.978 28.5305 -119.189 63.1961 PRESSAVG: 463480 90.5607 -61.1319 102.121 -136.2 38.9779 116.424 -8.77499 -26.1337 -153.225 GPRESSAVG: 463480 93.4565 -71.461 90.564 -127.233 34.077 125.625 -1.48648 -24.8699 -151.377 TIMING: 463480 CPU: 1402.17, 0.00289636/step Wall: 1402.17, 0.00289637/step, 0.029382 hours remaining, 208.988281 MB of memory in use. ENERGY: 463480 756.0125 2060.1881 1982.7083 131.8251 -206037.4370 17931.0283 118.9580 0.0000 34243.4142 -148813.3025 299.0563 -183056.7167 -148714.3875 298.6356 90.6281 122.6772 556759.6000 -7.8956 -7.9478 PRESSURE: 463520 -2.70245 50.0734 206.523 58.0197 294.84 141.646 152.715 -27.3926 72.3931 GPRESSURE: 463520 18.9288 27.914 215.684 60.137 367.666 280.245 219.13 -107.852 62.2712 PRESSAVG: 463520 -29.9421 -19.984 82.9884 -40.68 133.878 246.808 -18.495 45.5477 -48.3651 GPRESSAVG: 463520 -32.481 -1.18162 87.7327 -53.7159 141.881 252.398 -13.3343 45.4592 -53.6169 TIMING: 463520 CPU: 1402.28, 0.00293175/step Wall: 1402.28, 0.00293175/step, 0.0297084 hours remaining, 208.988281 MB of memory in use. ENERGY: 463520 701.7239 2066.7190 2003.2310 110.7835 -205926.6605 17921.9614 119.1364 0.0000 34205.8727 -148797.2325 298.7284 -183003.1052 -148701.6620 299.2822 121.5101 149.6221 557267.1596 18.5236 18.5944 PRESSURE: 463560 -164.302 -21.8542 -162.087 -38.241 116.564 103.508 -59.6441 150.67 -221.976 GPRESSURE: 463560 -62.5618 55.1645 -272.927 -73.0403 42.3529 194.171 -95.7546 198.047 -153.953 PRESSAVG: 463560 -135.932 27.6985 13.1833 31.1602 -6.04869 55.6488 48.1549 -1.25321 64.0353 GPRESSAVG: 463560 -134.062 9.74548 12.9129 40.1176 -6.2844 61.15 37.9001 -6.0848 63.5722 TIMING: 463560 CPU: 1402.4, 0.00295728/step Wall: 1402.4, 0.00295728/step, 0.0299343 hours remaining, 208.988281 MB of memory in use. ENERGY: 463560 713.7605 2072.5730 1997.4743 115.0614 -205654.6820 17607.8239 126.1153 0.0000 34221.6918 -148800.1818 298.8665 -183021.8736 -148707.4278 299.4630 -89.9045 -58.0540 557310.4787 -25.9818 -25.5915 PRESSURE: 463600 176.8 10.8807 -304.147 -5.99661 243.47 122.238 -180.611 317.684 -14.783 GPRESSURE: 463600 217.954 91.2 -338.35 -30.4235 269.786 131.674 -125.61 206.658 3.18755 PRESSAVG: 463600 -64.7354 -8.63613 -126.366 -19.7114 71.1326 -5.72169 -10.648 121.4 -18.7846 GPRESSAVG: 463600 -64.9597 1.33381 -127.55 -26.8712 67.016 -21.4469 -7.46657 133.661 -16.4696 TIMING: 463600 CPU: 1402.52, 0.00289843/step Wall: 1402.52, 0.00289843/step, 0.0293063 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: 463600 704.6186 2132.0421 2003.6947 123.3686 -206031.8633 17915.8858 123.9873 0.0000 34231.1525 -148797.1138 298.9492 -183028.2663 -148705.5293 299.8589 135.1621 163.6425 557060.9657 -4.1291 -4.8044 PRESSURE: 463640 18.5772 -31.8021 75.3676 -30.3492 -379.206 -64.4778 149.322 168.631 202.512 GPRESSURE: 463640 98.5787 13.0713 -41.1722 -103.132 -449.761 -35.9817 146.136 265.808 296.599 PRESSAVG: 463640 61.8611 100.633 -142.291 95.2134 -141.967 -141.781 -51.1564 84.8541 175.392 GPRESSAVG: 463640 58.7284 94.8052 -147.057 105.928 -139.565 -133.754 -47.2389 77.9365 175.718 TIMING: 463640 CPU: 1402.63, 0.00290648/step Wall: 1402.63, 0.00290648/step, 0.0293554 hours remaining, 208.988281 MB of memory in use. ENERGY: 463640 734.1620 2085.9562 2010.7282 126.1290 -206106.3895 17855.3158 122.0614 0.0000 34403.0918 -148768.9454 300.4508 -183172.0371 -148673.4178 300.1540 -52.7057 -18.1942 556850.7247 31.7620 31.6270 PRESSURE: 463680 -140.75 -74.9834 65.8785 -38.616 -90.8887 73.9596 79.6582 269.042 31.9567 GPRESSURE: 463680 -113.296 -26.7608 21.5579 -22.5213 -42.3072 112.156 114.602 226.027 55.2085 PRESSAVG: 463680 38.6885 -64.9219 30.6062 -46.3822 -203.14 10.5333 84.0446 229.589 116.682 GPRESSAVG: 463680 41.6845 -63.7849 36.3155 -47.2952 -204.042 7.77912 80.963 233.648 114.984 TIMING: 463680 CPU: 1402.75, 0.00288983/step Wall: 1402.75, 0.00288983/step, 0.0291551 hours remaining, 208.988281 MB of memory in use. ENERGY: 463680 772.6844 2088.2877 2017.4675 115.3182 -205658.4494 17660.2165 115.6691 0.0000 34156.2764 -148732.5296 298.2953 -182888.8059 -148638.0132 300.1477 -66.5606 -33.4648 557172.1162 -15.9230 -15.7914 PRESSURE: 463720 -271.636 -135.534 51.9944 -78.4278 -247.493 -65.4174 -9.91673 21.5632 -88.7458 GPRESSURE: 463720 -207.427 -134.927 87.2562 -76.5535 -181.62 -55.0802 10.9804 52.3682 -125.593 PRESSAVG: 463720 -44.9839 -71.9738 -5.85212 -40.7604 -7.39535 -45.4406 -35.9747 97.2387 104.255 GPRESSAVG: 463720 -47.7866 -70.9513 1.9809 -53.0233 -11.8013 -50.841 -38.9225 101.262 111.161 TIMING: 463720 CPU: 1402.87, 0.00292503/step Wall: 1402.87, 0.00292503/step, 0.0294778 hours remaining, 208.988281 MB of memory in use. ENERGY: 463720 755.3163 2068.7053 1999.9365 125.3713 -205590.7581 17501.6361 110.0798 0.0000 34284.7741 -148744.9386 299.4175 -183029.7128 -148647.1586 300.2342 -202.6247 -171.5467 556737.7691 17.2918 17.1912 PRESSURE: 463760 -155.543 -98.1492 169.288 -41.5273 -51.4713 75.7323 82.5878 124.002 -95.5469 GPRESSURE: 463760 -124.602 -137.051 88.1646 -6.53805 52.0603 20.8107 115.661 111.582 -127.257 PRESSAVG: 463760 -84.2156 -58.4679 147.134 3.77935 -6.22328 16.8124 60.3668 75.9995 63.9254 GPRESSAVG: 463760 -85.9582 -62.8935 137.029 18.0521 1.30893 26.3876 58.3197 77.8692 59.8346 TIMING: 463760 CPU: 1402.98, 0.00289827/step Wall: 1402.98, 0.00289827/step, 0.0291759 hours remaining, 208.988281 MB of memory in use. ENERGY: 463760 736.3006 2113.4512 1979.6842 129.9753 -205696.4898 17621.0880 109.0821 0.0000 34202.6504 -148804.2580 298.7003 -183006.9085 -148706.6815 300.2329 -100.8538 -66.5997 557168.8572 -8.8378 -8.2716 PRESSURE: 463800 48.5654 65.0751 109.046 124.077 198.046 68.2941 72.1771 59.5767 131.54 GPRESSURE: 463800 103.084 39.8984 -18.7417 115.344 206.007 45.0962 88.1636 -8.29852 177.335 PRESSAVG: 463800 -67.1454 26.6649 86.9877 85.361 82.3603 75.5524 18.9293 117.024 -9.23656 GPRESSAVG: 463800 -57.7489 24.4186 93.5698 80.0398 73.1652 72.8293 24.6745 108.838 -10.0238 TIMING: 463800 CPU: 1403.1, 0.00295741/step Wall: 1403.1, 0.00295741/step, 0.0297384 hours remaining, 208.988281 MB of memory in use. ENERGY: 463800 701.5953 2038.8146 1989.7024 113.4438 -206309.3879 17989.1762 122.1605 0.0000 34572.7142 -148781.7810 301.9321 -183354.4952 -148684.8158 299.8364 126.0503 162.1422 556371.2366 1.9928 1.7975 PRESSURE: 463840 -85.1539 14.0158 -134.134 89.3236 -81.704 47.526 -164.063 -110.646 -250.557 GPRESSURE: 463840 -111.914 -0.512608 -168.919 49.1093 1.60763 103.815 -111.198 -106.792 -214.588 PRESSAVG: 463840 -55.0272 -55.5718 11.5618 10.7944 48.5649 116.922 -14.1151 19.0727 -46.5972 GPRESSAVG: 463840 -57.1377 -41.4733 0.661689 6.00131 56.4297 114.389 -12.4876 19.5524 -53.5085 TIMING: 463840 CPU: 1403.22, 0.00292227/step Wall: 1403.22, 0.00292227/step, 0.0293525 hours remaining, 208.988281 MB of memory in use. ENERGY: 463840 734.5247 2038.8724 2016.3426 123.0035 -206256.6484 17737.6719 129.2526 0.0000 34620.9813 -148855.9993 302.3536 -183476.9807 -148758.0578 300.2638 -139.1383 -108.2983 556959.2274 -17.6865 -18.0721 PRESSURE: 463880 -113.809 24.4803 37.296 74.812 -27.7189 202.185 43.9088 24.338 -7.02549 GPRESSURE: 463880 -108.602 76.5187 25.1463 -25.8337 49.5686 75.8506 76.8315 13.4677 4.51573 PRESSAVG: 463880 54.5362 -76.0704 -96.1205 -8.11381 -38.4478 107.318 -107.166 -90.1793 58.2198 GPRESSAVG: 463880 54.4003 -76.8157 -86.6316 -2.71829 -38.9256 100.621 -110.82 -84.7851 59.8438 TIMING: 463880 CPU: 1403.33, 0.00291009/step Wall: 1403.33, 0.00291008/step, 0.0291978 hours remaining, 208.988281 MB of memory in use. ENERGY: 463880 734.2135 2083.5229 2008.9708 113.4015 -206026.5087 17696.9173 128.4136 0.0000 34452.5504 -148808.5188 300.8827 -183261.0692 -148707.8195 300.2523 -49.5177 -18.1724 556950.2057 24.7694 25.1062 PRESSURE: 463920 -126.823 0.142237 -60.626 34.423 -188.939 -316.413 -30.2372 -312.314 -273.171 GPRESSURE: 463920 -121.272 -44.9246 -98.5034 -26.5208 -115.381 -304.23 12.5406 -284.374 -251.969 PRESSAVG: 463920 -30.8437 -42.4397 -5.00025 -7.49134 72.8763 31.2088 14.5792 -38.2692 -133.499 GPRESSAVG: 463920 -30.222 -39.6379 -12.3885 -13.957 66.4865 32.9677 16.7863 -43.6663 -129.334 TIMING: 463920 CPU: 1403.45, 0.00290765/step Wall: 1403.45, 0.00290765/step, 0.0291411 hours remaining, 208.988281 MB of memory in use. ENERGY: 463920 732.0939 2073.1592 1982.0446 126.7349 -205701.8124 17562.4803 115.6352 0.0000 34320.1632 -148789.5012 299.7265 -183109.6643 -148694.8716 299.2151 -196.3108 -162.8742 558427.5916 -30.4888 -31.0231 PRESSURE: 463960 -64.0239 1.54133 -182.814 -7.51933 118.148 -70.0663 -146.507 -3.0207 160.888 GPRESSURE: 463960 2.34972 -63.6069 -100.127 59.9047 111.177 -77.2293 -67.8484 66.2784 205.095 PRESSAVG: 463960 107.824 -130.346 -60.0508 -118.305 -26.1736 -104.16 -26.9977 -63.5894 -34.9087 GPRESSAVG: 463960 99.1219 -136.009 -51.6958 -112.756 -18.8735 -93.7439 -30.2629 -68.409 -32.7264 TIMING: 463960 CPU: 1403.57, 0.00291996/step Wall: 1403.57, 0.00291996/step, 0.029232 hours remaining, 208.988281 MB of memory in use. ENERGY: 463960 747.7175 2077.3927 1982.8328 130.0041 -206184.0919 17941.2302 111.1072 0.0000 34375.6888 -148818.1186 300.2114 -183193.8074 -148717.8805 299.9824 71.6707 106.2075 557261.3805 15.5806 15.8407 PRESSURE: 464000 -9.49807 2.38809 -143.686 41.8856 -14.929 101.813 -111.764 177.801 -54.8072 GPRESSURE: 464000 -13.8259 -43.2399 -61.4152 -36.436 33.2238 143.645 -88.9796 152.396 -1.63089 PRESSAVG: 464000 134.137 -48.7946 -12.8373 -36.04 -53.6776 -29.3517 23.919 53.0547 -34.2058 GPRESSAVG: 464000 141.038 -47.0622 -8.23995 -51.9754 -57.3351 -24.3825 24.3787 54.9216 -37.8932 TIMING: 464000 CPU: 1403.68, 0.00292003/step Wall: 1403.68, 0.00292003/step, 0.0292003 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: 464000 735.2922 2124.1638 1994.8823 111.1339 -205861.5507 17730.1761 113.2629 0.0000 34283.1813 -148769.4582 299.4035 -183052.6395 -148673.5073 299.6964 -26.4114 5.9223 557593.0150 15.4180 15.2699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 464000 WRITING VELOCITIES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 464000 WRITING COORDINATES TO RESTART FILE AT STEP 464000 FINISHED WRITING RESTART COORDINATES PRESSURE: 464040 -52.1701 -1.36092 -6.73738 9.43728 78.9635 -143.094 -28.002 -25.1908 83.6533 GPRESSURE: 464040 11.0109 45.4268 54.7644 35.154 72.2213 -66.1823 -62.9543 -88.4645 119.811 PRESSAVG: 464040 -108.333 21.6472 98.7254 49.9835 196.594 -4.81416 102.177 93.0481 -44.8645 GPRESSAVG: 464040 -107.948 13.053 87.5928 69.9091 195.461 -18.7926 102.07 95.0179 -44.0524 TIMING: 464040 CPU: 1403.85, 0.0040681/step Wall: 1403.85, 0.0040681/step, 0.0406358 hours remaining, 208.988281 MB of memory in use. ENERGY: 464040 728.1942 2085.4314 1992.8077 119.9065 -205927.3563 17682.4184 119.5066 0.0000 34343.1830 -148855.9086 299.9276 -183199.0916 -148763.6407 299.9065 36.8156 67.6809 556646.5892 14.4656 14.4867 PRESSURE: 464080 -182.981 -13.4775 -44.142 -36.5117 -64.4403 -55.8803 -78.3238 73.0102 -250.542 GPRESSURE: 464080 -172.366 18.4261 -126.01 -15.0861 -32.2939 10.7066 -18.4601 42.8002 -202.701 PRESSAVG: 464080 47.2843 29.4168 -52.601 24.2913 75.3207 -74.5486 -59.622 39.8994 -42.8147 GPRESSAVG: 464080 48.0189 34.8582 -44.7098 28.2296 69.6132 -72.0163 -62.3023 37.8194 -36.7968 TIMING: 464080 CPU: 1403.96, 0.00291485/step Wall: 1403.96, 0.00291485/step, 0.0290837 hours remaining, 208.988281 MB of memory in use. ENERGY: 464080 719.5486 2098.7004 1994.1630 109.1029 -205876.7325 17572.8111 119.0732 0.0000 34503.2546 -148760.0788 301.3255 -183263.3334 -148660.5028 299.9041 -165.9876 -135.7871 557568.0371 26.5968 26.9451 PRESSURE: 464120 -262.668 -72.7538 162.209 -50.2018 -55.5531 -91.2686 71.5664 43.9665 -21.3099 GPRESSURE: 464120 -204.61 -80.6837 132.483 -93.6169 -31.1684 -123.663 73.2451 11.1457 1.99973 PRESSAVG: 464120 -61.1574 -42.7954 74.8615 -48.0645 -10.2843 -131.228 -5.73641 18.7668 77.6322 GPRESSAVG: 464120 -65.3304 -43.1707 77.7831 -56.4125 -5.4411 -126.946 -8.76047 15.9242 77.2388 TIMING: 464120 CPU: 1404.08, 0.00291213/step Wall: 1404.08, 0.00291213/step, 0.0290243 hours remaining, 208.988281 MB of memory in use. ENERGY: 464120 758.0071 2096.7406 1979.3710 115.2678 -206009.0503 17786.1812 112.1203 0.0000 34448.0953 -148713.2669 300.8438 -183161.3623 -148615.9356 300.7725 -113.1769 -77.9261 557645.9797 2.0635 2.1558 PRESSURE: 464160 -30.6976 -29.3542 44.4827 57.2231 72.8147 -182.639 -84.3536 -85.8262 -242.659 GPRESSURE: 464160 12.1716 -89.1933 47.1832 160.297 88.0253 -180.924 -116.075 -160.636 -204.98 PRESSAVG: 464160 16.6874 -95.4315 39.7547 -37.3466 5.20759 -160.704 -77.5698 -57.1464 9.65013 GPRESSAVG: 464160 13.9405 -100.978 24.9806 -30.3972 5.93261 -156.284 -77.4011 -59.3576 12.0933 TIMING: 464160 CPU: 1404.2, 0.00291338/step Wall: 1404.2, 0.00291338/step, 0.0290043 hours remaining, 208.988281 MB of memory in use. ENERGY: 464160 758.5932 2097.1159 2021.9860 114.8576 -206161.2924 17785.9645 119.9050 0.0000 34533.2549 -148729.6153 301.5875 -183262.8702 -148632.6382 301.1318 -66.8472 -34.9278 557285.8460 10.5150 10.6555 PRESSURE: 464200 126.893 -26.2236 162.092 70.1801 -320.563 -81.0717 65.5839 -2.13049 -531.375 GPRESSURE: 464200 131.116 -17.022 53.1003 15.7558 -255.511 -50.1594 159.625 -83.7055 -497.751 PRESSAVG: 464200 22.8855 -47.4838 72.2811 55.9707 -31.4442 -172.255 -43.2099 -85.3238 -117.169 GPRESSAVG: 464200 29.3283 -45.5027 80.753 42.1847 -33.3287 -172.978 -38.9362 -76.5454 -122.322 TIMING: 464200 CPU: 1404.31, 0.00294653/step Wall: 1404.31, 0.00294653/step, 0.0293016 hours remaining, 208.988281 MB of memory in use. ENERGY: 464200 764.0292 2097.4372 1966.3455 110.3998 -205633.5064 17485.2952 127.7913 0.0000 34332.5271 -148749.6811 299.8345 -183082.2082 -148645.6520 299.8292 -241.6817 -207.3819 558100.7799 -41.9092 -42.1073 PRESSURE: 464240 -83.9057 -83.7827 -87.8728 -24.5557 -117.564 -124.45 -175.021 -171.936 -155.349 GPRESSURE: 464240 -39.8232 -46.3716 -99.1901 29.0288 -48.9556 -66.4563 -103.993 -191.35 -177.898 PRESSAVG: 464240 99.0042 -127.757 62.7063 -49.9298 -21.2596 -113.066 -38.6495 -90.9369 -156.357 GPRESSAVG: 464240 95.5279 -115.917 54.1786 -39.461 -16.8517 -117.416 -28.4053 -95.0041 -157.994 TIMING: 464240 CPU: 1404.43, 0.00294099/step Wall: 1404.43, 0.00294099/step, 0.0292138 hours remaining, 208.988281 MB of memory in use. ENERGY: 464240 786.6267 2087.5488 1974.4405 112.2899 -205696.6494 17731.0437 117.0089 0.0000 34168.1454 -148719.5456 298.3989 -182887.6910 -148626.0383 299.0273 -118.9399 -88.8923 557699.6098 -26.2040 -26.4394 PRESSURE: 464280 -261.984 -17.8867 -35.8951 -55.9161 13.7049 7.12574 -136.077 -120.991 76.4946 GPRESSURE: 464280 -144.6 -30.7007 -158.624 -122.846 -21.4286 14.15 -78.4497 -154.265 102.153 PRESSAVG: 464280 -51.0152 72.1193 -60.9816 84.1886 75.0864 3.09019 -156.979 -101.413 77.0899 GPRESSAVG: 464280 -47.9615 58.2665 -48.5822 88.0156 71.2261 -1.189 -167.761 -103.695 79.5739 TIMING: 464280 CPU: 1404.55, 0.00295454/step Wall: 1404.55, 0.00295454/step, 0.0293156 hours remaining, 208.988281 MB of memory in use. ENERGY: 464280 759.4707 2031.6039 1987.4235 109.9098 -205974.4179 17814.9522 117.0175 0.0000 34453.8535 -148700.1866 300.8941 -183154.0402 -148602.2230 300.3948 -57.2615 -21.2918 557633.2632 33.7204 34.2795 LDB: ============= START OF LOAD BALANCING ============== 1407.96 LDB: ============== END OF LOAD BALANCING =============== 1407.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1407.96 PRESSURE: 464320 43.317 53.054 75.2069 -20.8425 13.435 -60.0703 -52.5686 -162.874 -53.812 GPRESSURE: 464320 145.129 82.0351 27.3328 44.9979 42.8566 -12.799 -62.8534 -71.5205 -101.003 PRESSAVG: 464320 65.2153 17.7048 126.49 -35.1935 137.924 156.038 8.72352 30.5743 -34.8351 GPRESSAVG: 464320 63.0127 20.5422 111.722 -38.5198 146.864 161.371 16.8686 33.5471 -41.3421 TIMING: 464320 CPU: 1404.67, 0.00294631/step Wall: 1404.67, 0.00294631/step, 0.0292012 hours remaining, 207.894531 MB of memory in use. ENERGY: 464320 760.4845 2061.2684 1981.5708 117.9685 -205965.4298 17823.7931 121.9176 0.0000 34270.4470 -148827.9798 299.2923 -183098.4268 -148734.8416 300.4513 0.9800 28.9944 557759.8132 56.1014 56.1783 PRESSURE: 464360 95.17 -93.4745 134.458 -181.831 -162.633 144.183 122.505 105.976 -272.665 GPRESSURE: 464360 121.249 -145.232 112.822 -214.476 -76.615 28.4141 92.3239 145.617 -292.612 PRESSAVG: 464360 10.1221 95.0903 134.414 12.8429 121.48 103.893 61.2826 48.4305 -61.013 GPRESSAVG: 464360 11.9606 93.7342 143.433 15.0295 116.298 109.247 50.5308 47.5641 -58.2128 TIMING: 464360 CPU: 1404.78, 0.00291191/step Wall: 1404.78, 0.00291191/step, 0.0288279 hours remaining, 208.097656 MB of memory in use. ENERGY: 464360 727.3220 2052.0349 1982.7955 126.4850 -205912.9598 17643.5603 121.9146 0.0000 34356.9561 -148901.8914 300.0478 -183258.8476 -148799.5177 299.9426 -113.3760 -82.6591 558261.1649 23.5297 23.3486 LDB: ============= START OF LOAD BALANCING ============== 1408.25 LDB: Largest compute 4827 load 0.028933 is 24.5% of average load 0.117904 LDB: Average compute 0.001720 is 1.5% of average load 0.117904 LDB: TIME 1408.26 LOAD: AVG 0.117904 MAX 0.160767 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.098 MB LDB: TIME 1408.26 LOAD: AVG 0.117904 MAX 0.160767 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.098 MB LDB: TIME 1408.26 LOAD: AVG 0.117904 MAX 0.160767 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.098 MB LDB: ============== END OF LOAD BALANCING =============== 1408.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1408.26 PRESSURE: 464400 159.154 64.5932 18.6443 -28.1689 27.2519 38.7532 50.874 -17.2771 -257.396 GPRESSURE: 464400 190.413 48.9332 7.78634 -95.1973 101.587 157.529 53.1436 -20.2294 -271.498 PRESSAVG: 464400 111.532 46.7496 1.06196 -46.3189 139.699 143.619 16.0055 85.242 -307.506 GPRESSAVG: 464400 111.535 59.8914 -1.53084 -49.2806 140.665 131.302 19.8315 92.8903 -306.975 TIMING: 464400 CPU: 1404.91, 0.00315223/step Wall: 1404.91, 0.00315223/step, 0.031172 hours remaining, 208.097656 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: 464400 730.1443 2055.8883 1997.4982 112.7758 -205907.3601 17790.5133 109.2617 0.0000 34280.3262 -148830.9522 299.3786 -183111.2784 -148720.9002 299.3471 -23.6636 6.8343 559582.2981 -18.7584 -18.2580 PRESSURE: 464440 -38.7053 74.6264 -179.584 1.70455 71.6729 15.1249 -35.14 18.1809 106.046 GPRESSURE: 464440 -57.3833 -24.1011 -168.307 2.51161 124.152 41.2899 -12.0722 62.2367 164.776 PRESSAVG: 464440 83.8349 34.8795 -57.4726 -52.0071 13.332 -68.1555 32.6198 -108.659 3.91037 GPRESSAVG: 464440 85.3073 32.925 -57.1467 -56.3544 9.47464 -62.2458 29.3679 -113.188 6.81336 TIMING: 464440 CPU: 1405.03, 0.00296351/step Wall: 1405.03, 0.00296351/step, 0.0292729 hours remaining, 208.300781 MB of memory in use. ENERGY: 464440 745.2712 2093.9808 1997.4665 109.5066 -205907.5021 17728.9384 106.5648 0.0000 34229.8835 -148895.8902 298.9381 -183125.7737 -148796.3257 299.1494 46.3377 77.1816 558932.4723 33.6924 33.8651 PRESSURE: 464480 -198.279 2.11027 -60.4256 6.47 18.7796 -40.6714 97.4028 -21.0723 -67.6008 GPRESSURE: 464480 -124.418 19.4563 -78.195 18.5418 70.5338 76.0366 119.636 -52.3618 -102.038 PRESSAVG: 464480 -33.6624 18.3827 -105.953 -17.8284 -20.2666 22.4967 60.0316 55.7906 -44.9607 GPRESSAVG: 464480 -33.4271 16.1048 -102.875 -14.5356 -16.4011 23.4956 62.6343 53.6427 -49.8936 TIMING: 464480 CPU: 1405.15, 0.00293298/step Wall: 1405.15, 0.00293298/step, 0.0289387 hours remaining, 208.300781 MB of memory in use. ENERGY: 464480 724.8247 2074.5825 1976.0957 112.5060 -205948.5408 17696.3447 112.7192 0.0000 34346.9158 -148904.5522 299.9602 -183251.4680 -148804.5973 299.4057 -82.3667 -51.9742 558954.1346 -32.9632 -33.2406 PRESSURE: 464520 -259.368 -83.4535 -53.1284 -53.709 -11.4883 -65.2347 52.2436 -93.2876 -110.724 GPRESSURE: 464520 -218.335 -79.477 -81.744 -152.596 20.9926 -104.243 115.599 -35.7256 -84.711 PRESSAVG: 464520 -150.457 -16.7334 -72.058 9.29872 130.468 -36.7757 58.58 -34.2983 18.2621 GPRESSAVG: 464520 -153.09 -8.65154 -83.7037 -0.0225218 129.59 -42.7502 62.844 -30.4674 21.7183 TIMING: 464520 CPU: 1405.26, 0.00295857/step Wall: 1405.26, 0.00295856/step, 0.0291583 hours remaining, 208.300781 MB of memory in use. ENERGY: 464520 742.3286 2010.1725 2007.0346 115.2477 -205961.5791 17792.6906 112.5323 0.0000 34384.6845 -148796.8883 300.2900 -183181.5728 -148699.3634 299.9435 -127.1933 -94.0179 558615.2257 -0.5758 -0.5938 PRESSURE: 464560 -16.0645 192.079 -38.3174 213.774 19.7545 168.381 104.031 129.239 -156.391 GPRESSURE: 464560 51.0211 172.644 -45.4368 229.828 62.8976 101.709 138.977 149.801 -166.679 PRESSAVG: 464560 -58.1977 9.41855 -75.6105 35.2722 28.5575 -55.068 58.8701 -92.1373 79.8412 GPRESSAVG: 464560 -59.0527 0.702545 -62.9931 44.2376 25.8603 -49.6573 58.6734 -94.3776 82.2307 TIMING: 464560 CPU: 1405.38, 0.00295349/step Wall: 1405.38, 0.00295349/step, 0.0290754 hours remaining, 208.300781 MB of memory in use. ENERGY: 464560 715.7491 2032.2837 2014.0288 101.6773 -205876.4776 17721.1940 122.3531 0.0000 34416.5233 -148752.6684 300.5681 -183169.1917 -148657.3224 300.1364 -50.9002 -17.5867 558714.8581 16.7337 16.3461 PRESSURE: 464600 -29.646 76.1892 -135.259 28.3379 232.677 -43.3353 -63.4311 -90.0375 -57.4606 GPRESSURE: 464600 27.3874 135.298 -137.918 -18.6422 264.666 -72.8467 -98.4008 -108.373 -46.85 PRESSAVG: 464600 -47.1997 65.7395 -100.344 51.0747 -51.0875 4.37103 -8.80243 -62.885 -100.598 GPRESSAVG: 464600 -48.9089 61.5324 -96.181 53.7264 -45.3819 6.99599 -18.2794 -59.8209 -103.882 TIMING: 464600 CPU: 1405.5, 0.00292946/step Wall: 1405.5, 0.00292946/step, 0.0288064 hours remaining, 208.300781 MB of memory in use. ENERGY: 464600 707.7051 2024.1535 2014.5353 120.9763 -206080.6981 18015.3227 122.3727 0.0000 34216.0051 -148859.6275 298.8169 -183075.6325 -148765.2490 300.0102 48.5235 81.7345 558170.9490 -66.2949 -66.0576 PRESSURE: 464640 122.332 -3.19891 -280.417 -57.3015 298.79 -290.016 -185.564 -193.544 -78.5643 GPRESSURE: 464640 142.546 23.0544 -295.535 -108.962 345.182 -194.747 -197.773 -233.706 -48.2674 PRESSAVG: 464640 23.3163 -15.8991 -201.534 -75.8271 95.6299 -111.413 -104.511 -76.1657 4.23153 GPRESSAVG: 464640 23.771 -14.1125 -208.644 -85.1193 94.4883 -110.554 -98.7367 -71.0977 3.26013 TIMING: 464640 CPU: 1405.62, 0.00293789/step Wall: 1405.62, 0.00293789/step, 0.0288566 hours remaining, 208.300781 MB of memory in use. ENERGY: 464640 697.4486 2038.3136 1974.7170 120.6595 -205976.9416 17910.1507 123.7431 0.0000 34263.7525 -148848.1567 299.2339 -183111.9092 -148749.2133 299.1196 114.1857 146.4870 557559.0858 41.0593 40.5065 PRESSURE: 464680 71.7976 204.666 -24.8421 168.669 -187.882 -205.515 -41.5065 8.83258 179.935 GPRESSURE: 464680 106.201 309.243 12.9131 105.166 -164.018 -125.788 -130.392 38.593 217.692 PRESSAVG: 464680 -19.3766 158.495 -6.3604 110.71 -11.9066 -120.441 33.326 27.767 22.9007 GPRESSAVG: 464680 -16.3857 161.096 -4.9521 118.727 -12.0771 -124.765 29.0666 24.2589 19.4389 TIMING: 464680 CPU: 1405.73, 0.00291873/step Wall: 1405.73, 0.00291873/step, 0.028636 hours remaining, 208.300781 MB of memory in use. ENERGY: 464680 703.3584 2013.7603 2011.2679 123.5675 -205943.1029 17707.4394 115.8983 0.0000 34357.1849 -148910.6263 300.0498 -183267.8112 -148810.4202 299.0698 21.2835 53.2913 557204.5869 -2.7941 -3.0080 PRESSURE: 464720 104.579 18.4893 57.5496 31.7127 -27.9784 -215.596 -47.1086 21.5816 -176.207 GPRESSURE: 464720 85.2678 127.175 182.84 -56.4443 50.9524 -127.83 -21.6485 53.3105 -125.115 PRESSAVG: 464720 15.5166 84.3537 86.5061 69.8492 -11.2638 -176.552 32.7836 73.1798 -98.7566 GPRESSAVG: 464720 12.0065 77.2968 81.44 72.9021 -10.3463 -161.591 36.9198 69.474 -96.4234 TIMING: 464720 CPU: 1405.85, 0.00290179/step Wall: 1405.85, 0.00290179/step, 0.0284375 hours remaining, 208.300781 MB of memory in use. ENERGY: 464720 673.7325 2096.9699 1995.5506 114.5164 -205860.0973 17740.3262 111.6010 0.0000 34293.7393 -148833.6614 299.4958 -183127.4007 -148745.8205 299.5085 -33.2019 3.7018 558532.1391 -31.5012 -31.5877 PRESSURE: 464760 206.068 -100.484 100.897 -5.92368 96.9498 -45.3582 -0.230395 43.5257 291.633 GPRESSURE: 464760 215.246 -132.711 62.1624 53.6633 151.574 64.8274 -76.0282 7.57035 318.905 PRESSAVG: 464760 -27.3411 -63.9797 123.613 7.16807 29.7187 -65.35 12.9755 103.075 -15.5179 GPRESSAVG: 464760 -26.5682 -65.469 128.495 7.9139 22.152 -78.3857 1.09319 97.5306 -9.23583 TIMING: 464760 CPU: 1405.97, 0.00294892/step Wall: 1405.97, 0.00294892/step, 0.0288667 hours remaining, 208.300781 MB of memory in use. ENERGY: 464760 754.3152 2094.4919 1992.3020 113.7044 -205999.3812 17997.9318 123.5454 0.0000 34157.6113 -148765.4793 298.3069 -182923.0906 -148675.1264 299.0409 198.2168 228.5751 557413.9778 -4.3801 -4.5507 PRESSURE: 464800 -315.334 -85.806 39.5934 -13.9125 260.825 19.3585 -12.8449 -2.67886 16.8558 GPRESSURE: 464800 -241.035 -124.38 25.9458 -20.9602 339.859 86.2238 43.6053 6.55308 -27.2754 PRESSAVG: 464800 -22.9143 -134.847 79.6559 -57.4783 81.0609 57.8494 -21.4743 86.1161 -42.1964 GPRESSAVG: 464800 -25.7568 -122.666 82.3681 -67.4626 88.7924 62.1744 -9.60104 80.4129 -46.4744 TIMING: 464800 CPU: 1406.08, 0.00290145/step Wall: 1406.08, 0.00290145/step, 0.0283697 hours remaining, 208.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 464800 718.0009 2064.3006 2021.8811 118.4274 -205994.9089 17859.8305 130.0111 0.0000 34405.6408 -148676.8165 300.4730 -183082.4573 -148577.2670 299.7655 -12.5511 23.8493 557922.7817 5.3167 5.5204 PRESSURE: 464840 -47.4737 70.4845 -11.5119 162.145 -199.88 -23.9562 0.238685 -148.282 -410.855 GPRESSURE: 464840 -25.937 70.0542 11.5425 162.142 -141.626 -73.767 -41.4786 -187.31 -385.882 PRESSAVG: 464840 -172.133 -51.6717 -66.0625 26.4736 50.4471 27.3783 -77.0652 -75.5448 80.6945 GPRESSAVG: 464840 -161.621 -50.2672 -69.1193 26.4188 45.3239 16.5165 -76.5537 -68.8311 74.4752 TIMING: 464840 CPU: 1406.2, 0.00293854/step Wall: 1406.2, 0.00293854/step, 0.0286998 hours remaining, 208.300781 MB of memory in use. ENERGY: 464840 739.8138 2040.2019 1986.0861 111.5084 -205864.4138 17779.8855 125.3926 0.0000 34235.2344 -148846.2911 298.9848 -183081.5255 -148749.7250 300.4620 -219.4029 -184.4817 558579.5204 -13.6638 -13.9406 PRESSURE: 464880 -203.805 -38.226 -146.467 73.3352 -42.6246 -72.7269 -69.4973 -188.275 62.7362 GPRESSURE: 464880 -145.069 -46.7513 -186.657 58.2109 77.199 -60.3051 -69.0623 -193.812 -13.6254 PRESSAVG: 464880 -82.4378 -53.052 31.0968 55.9014 122.669 -64.6155 69.9733 -182.327 -126.601 GPRESSAVG: 464880 -91.1453 -60.4669 28.0472 62.2143 126.106 -66.2349 69.4822 -172.632 -122.536 TIMING: 464880 CPU: 1406.32, 0.00291128/step Wall: 1406.32, 0.00291128/step, 0.0284011 hours remaining, 208.300781 MB of memory in use. ENERGY: 464880 742.6674 2060.8087 1993.7143 110.0431 -205896.5168 17731.4274 117.6303 0.0000 34315.3628 -148824.8627 299.6846 -183140.2255 -148734.2531 299.2758 -61.2312 -27.1650 557069.8649 -28.7898 -29.1918 PRESSURE: 464920 13.4234 39.4219 -79.8243 39.9643 116.673 -77.6889 50.7077 -128.409 394.291 GPRESSURE: 464920 62.76 95.8831 -51.5463 23.9167 136.552 -87.6281 -0.50643 -189.129 423.43 PRESSAVG: 464920 -81.4924 -70.0923 -168.43 -4.94319 -18.2374 -14.7181 -55.5378 -94.2256 75.5564 GPRESSAVG: 464920 -76.5808 -73.7072 -158.328 -11.5056 -24.7947 -9.73501 -61.1066 -94.403 77.854 TIMING: 464920 CPU: 1406.43, 0.00290929/step Wall: 1406.43, 0.00290929/step, 0.0283494 hours remaining, 208.300781 MB of memory in use. ENERGY: 464920 716.4880 2064.6211 1980.1344 114.7603 -206165.9361 17976.5403 116.2450 0.0000 34347.4152 -148849.7316 299.9645 -183197.1469 -148753.3940 299.1391 174.7959 207.5806 555862.3502 -8.0578 -7.8405 PRESSURE: 464960 199.959 48.1366 -57.4997 -47.9483 -109.247 17.7949 67.3843 -43.4297 41.3373 GPRESSURE: 464960 341.589 110.724 -46.6642 27.5203 -159.256 65.8316 14.2128 -107.837 47.6408 PRESSAVG: 464960 35.0644 175.528 -108.453 116.533 20.0377 -60.0489 28.4027 -102.37 40.8013 GPRESSAVG: 464960 34.0317 182.773 -110.59 122.221 21.765 -64.1474 35.1391 -105.594 38.3329 TIMING: 464960 CPU: 1406.55, 0.00288725/step Wall: 1406.55, 0.00288724/step, 0.0281025 hours remaining, 208.300781 MB of memory in use. ENERGY: 464960 734.2975 2024.7507 2014.2515 113.0713 -206065.8936 17846.7146 111.7036 0.0000 34414.5648 -148806.5396 300.5510 -183221.1044 -148705.3155 299.8609 44.0167 76.6581 556124.3943 31.9678 31.3765 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 465000 WRITING COORDINATES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 465000 -73.9706 137.036 -104.479 56.1922 -82.7979 63.1187 -5.45374 -10.4989 56.5198 GPRESSURE: 465000 -34.5738 138.148 -145.038 68.9165 -64.8473 151.984 -9.93195 -66.0076 100.54 PRESSAVG: 465000 224.599 2.55839 -58.4838 -90.1821 -158.114 89.0412 65.1693 5.84931 23.6104 GPRESSAVG: 465000 221.097 -5.69519 -64.8804 -81.0385 -153.273 100.782 62.1937 1.3014 21.6966 TIMING: 465000 CPU: 1406.77, 0.00544824/step Wall: 1406.77, 0.00544824/step, 0.052969 hours remaining, 208.359375 MB of memory in use. ENERGY: 465000 758.7044 2097.4934 1981.4298 119.3704 -206140.4952 17796.9899 118.7204 0.0000 34468.6537 -148799.1332 301.0233 -183267.7869 -148705.6222 300.7027 -33.4162 0.3731 556049.3567 30.0316 29.8403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 PRESSURE: 465040 57.1988 -179.781 47.5311 -248.105 17.9122 21.3248 84.4736 8.97785 290.59 GPRESSURE: 465040 142.939 -154.464 103.834 -266.135 -3.575 16.134 97.5822 42.8644 322.023 PRESSAVG: 465040 28.5424 -83.93 -43.107 -145.951 -50.4685 31.8184 30.8646 -13.6185 10.2308 GPRESSAVG: 465040 31.6483 -78.0007 -47.839 -159.478 -58.2871 29.1487 30.4248 -12.072 16.3642 TIMING: 465040 CPU: 1406.89, 0.00305229/step Wall: 1406.89, 0.00305229/step, 0.0296412 hours remaining, 208.359375 MB of memory in use. ENERGY: 465040 699.1584 2083.7173 1988.4181 102.5317 -205763.9522 17558.8459 116.0754 0.0000 34419.4323 -148795.7729 300.5935 -183215.2053 -148703.4819 300.3752 121.9003 153.7956 556536.5940 -3.8984 -3.4249 PRESSURE: 465080 -118.321 -46.5141 60.2372 -110.662 -228.157 -44.9448 -37.2428 38.362 -4.12925 GPRESSURE: 465080 -101.938 -38.6147 153.012 -120.442 -178.252 -37.8547 -85.8402 29.6264 17.2857 PRESSAVG: 465080 -2.59095 -51.5292 107.296 -124.53 -167.24 -106.508 71.6813 -67.3027 98.0779 GPRESSAVG: 465080 1.53759 -53.2632 119.399 -116.522 -164.255 -105.699 71.5092 -70.8078 91.8531 TIMING: 465080 CPU: 1407.01, 0.0029178/step Wall: 1407.01, 0.0029178/step, 0.0283027 hours remaining, 208.359375 MB of memory in use. ENERGY: 465080 747.5555 2089.4898 1978.5442 111.0220 -205558.2927 17482.1832 112.4859 0.0000 34268.5182 -148768.4940 299.2755 -183037.0121 -148675.9527 300.3508 -116.8689 -87.6350 557792.0643 -23.9176 -23.6214 PRESSURE: 465120 100.556 193.653 130.481 139.197 99.9254 108 -22.7239 152.383 102.911 GPRESSURE: 465120 128.568 221.568 127.971 116.282 133.646 101.11 6.97549 144.245 147.895 PRESSAVG: 465120 39.3071 56.1823 98.3164 -8.18888 -17.4276 -89.9285 -35.2743 -28.88 81.2405 GPRESSAVG: 465120 28.5352 55.6154 108.208 -13.3858 -13.3481 -95.0477 -37.5165 -30.6837 86.935 TIMING: 465120 CPU: 1407.12, 0.00290771/step Wall: 1407.12, 0.00290771/step, 0.0281725 hours remaining, 208.359375 MB of memory in use. ENERGY: 465120 712.2627 2079.0299 1992.8342 118.3571 -205653.4026 17681.3080 106.5055 0.0000 34173.2748 -148789.8305 298.4437 -182963.1053 -148693.7676 299.8511 101.1308 136.7031 556514.8695 34.3733 34.0407 PRESSURE: 465160 36.3148 57.8246 152.248 24.3627 116.022 -101.861 -5.81967 -94.57 -35.5306 GPRESSURE: 465160 31.9289 22.9972 130.832 -15.879 223.82 -59.6004 29.1902 -97.413 -40.5835 PRESSAVG: 465160 -79.519 99.6903 241.551 56.4459 101.081 36.5999 76.6593 85.3989 13.5926 GPRESSAVG: 465160 -79.5281 95.4015 232.78 63.9418 101.35 36.8947 79.9785 92.7338 12.332 TIMING: 465160 CPU: 1407.24, 0.00289925/step Wall: 1407.24, 0.00289925/step, 0.0280583 hours remaining, 208.359375 MB of memory in use. ENERGY: 465160 697.3455 2079.7854 1964.3575 105.0370 -205874.0350 17803.1236 114.6157 0.0000 34309.1325 -148800.6378 299.6302 -183109.7703 -148696.8617 299.1016 38.9354 71.7219 556308.3937 11.7183 11.3847 PRESSURE: 465200 -421.568 -54.3792 -4.86323 -39.6916 166.253 174.836 -33.75 51.7783 -145.797 GPRESSURE: 465200 -343.914 -66.3116 -18.7777 -60.4504 182.614 245.256 -49.8907 -15.3005 -138.904 PRESSAVG: 465200 -1.48794 -7.00354 200.591 -6.11682 105.274 82.086 115.695 25.0973 -105.025 GPRESSAVG: 465200 1.98789 -4.41247 196.089 -15.5892 103.63 80.8926 109.197 25.8828 -106.968 TIMING: 465200 CPU: 1407.36, 0.00289868/step Wall: 1407.36, 0.00289868/step, 0.0280206 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 465200 723.1728 2045.0037 2003.1963 123.2991 -205650.0400 17541.5864 125.5575 0.0000 34362.0444 -148726.1798 300.0923 -183088.2242 -148624.5732 300.5030 -133.7042 -100.0680 557252.6929 -0.4130 -0.4498 PRESSURE: 465240 -85.3429 -130.471 46.4016 -43.9799 15.678 189.903 102.038 24.1337 379.21 GPRESSURE: 465240 40.2391 -176.255 55.5394 -10.326 27.4535 189.091 103.997 12.6954 333.758 PRESSAVG: 465240 -70.9259 -22.0462 -66.5687 32.6677 87.5219 108.739 -45.8492 -44.1895 37.1814 GPRESSAVG: 465240 -70.3733 -23.0664 -71.1367 33.4212 82.818 112.923 -40.3587 -51.2965 41.4476 TIMING: 465240 CPU: 1407.47, 0.00290631/step Wall: 1407.47, 0.00290631/step, 0.028062 hours remaining, 208.359375 MB of memory in use. ENERGY: 465240 759.8185 2038.4291 1970.3469 107.8588 -206170.7810 17980.5246 114.3431 0.0000 34424.7844 -148774.6756 300.6402 -183199.4600 -148687.2424 300.1049 103.1815 133.8170 556307.4727 17.9258 17.9641 PRESSURE: 465280 194.329 3.42832 -85.6019 115.861 -365.024 -1.23471 -56.6839 -102.474 257.109 GPRESSURE: 465280 227.352 14.5438 -112.866 56.3839 -302.107 -48.8788 -80.7383 -101.175 260.286 PRESSAVG: 465280 77.0788 -119.524 -77.6094 -23.6958 -168.197 73.8766 -43.3609 -66.5347 119.091 GPRESSAVG: 465280 72.6486 -114.97 -68.1591 -22.463 -160.63 56.8516 -41.4455 -52.1206 116.416 TIMING: 465280 CPU: 1407.59, 0.00291513/step Wall: 1407.59, 0.00291513/step, 0.0281148 hours remaining, 208.359375 MB of memory in use. ENERGY: 465280 732.0778 2041.2648 2011.2056 122.4615 -206031.5933 17803.0176 115.3214 0.0000 34478.2324 -148728.0123 301.1070 -183206.2448 -148632.8045 300.4529 28.8045 61.8436 556725.1869 9.3241 9.4783 PRESSURE: 465320 0.633739 -53.0866 -281.669 40.6133 213.105 -66.5796 -286.84 -158 11.7628 GPRESSURE: 465320 -21.5308 -45.6423 -316.509 93.132 295.149 -23.5551 -288.022 -181.983 50.8749 PRESSAVG: 465320 57.7165 -68.6956 -89.709 38.7905 32.1578 40.2718 -90.082 -61.8388 -52.4264 GPRESSAVG: 465320 61.1544 -63.8101 -95.3137 38.1969 30.747 48.0574 -91.5085 -64.7738 -54.4073 TIMING: 465320 CPU: 1407.7, 0.00287726/step Wall: 1407.7, 0.00287727/step, 0.0277177 hours remaining, 208.359375 MB of memory in use. ENERGY: 465320 779.2432 2066.8629 1975.3821 115.4361 -206050.5222 17975.4992 118.9862 0.0000 34270.5210 -148748.5915 299.2930 -183019.1124 -148654.7588 299.4931 75.1671 108.1644 557069.3586 12.4826 12.4981 PRESSURE: 465360 -101.816 -256.902 110.344 -241.211 4.42311 -118.868 129.808 -138.2 -53.4916 GPRESSURE: 465360 -54.6162 -313.387 122.376 -262.042 9.99607 -85.432 127.818 -74.1569 3.5136 PRESSAVG: 465360 -106.938 -183.655 -51.4695 -125.9 114.542 -52.3257 -34.8005 -112.78 -81.0621 GPRESSAVG: 465360 -103.737 -194.741 -58.0598 -121.031 108.518 -49.7028 -28.7351 -117.254 -78.3184 TIMING: 465360 CPU: 1407.82, 0.0028983/step Wall: 1407.82, 0.0028983/step, 0.0278881 hours remaining, 208.359375 MB of memory in use. ENERGY: 465360 688.3015 2057.4358 1959.1961 108.9972 -205720.6486 17603.5119 106.4143 0.0000 34438.7190 -148758.0727 300.7619 -183196.7916 -148665.1801 299.1639 -50.2947 -13.7022 556967.1330 -24.4859 -24.5123 PRESSURE: 465400 25.0797 -139.486 14.5535 -177.979 -168.786 -135.99 18.7703 -80.8506 -266.88 GPRESSURE: 465400 81.8149 -186.292 -50.8485 -132.19 -142.718 -162.512 14.3144 -136.024 -246.483 PRESSAVG: 465400 193.571 -128.876 60.2428 -142.3 -83.6247 -116.991 66.9024 -95.6139 -153.695 GPRESSAVG: 465400 194.865 -125.059 70.3589 -148.499 -83.1938 -115.62 62.4371 -95.6903 -155.198 TIMING: 465400 CPU: 1407.94, 0.00290678/step Wall: 1407.94, 0.00290678/step, 0.0279374 hours remaining, 208.359375 MB of memory in use. ENERGY: 465400 734.6808 2030.8017 1969.8696 122.0550 -205580.2622 17572.8831 123.3513 0.0000 34262.3459 -148764.2747 299.2216 -183026.6206 -148676.5262 300.1260 -136.8621 -102.4623 556539.9268 -14.5826 -14.5090 PRESSURE: 465440 -20.5756 78.3858 -24.4389 -0.44553 -18.5861 -72.3208 8.23759 2.79727 -245.744 GPRESSURE: 465440 47.3749 68.2078 -95.3087 7.45864 49.8814 -41.113 79.7923 -33.5427 -278.96 PRESSAVG: 465440 74.1978 16.2135 -68.5809 -45.8939 0.890651 -171.017 -52.4119 -101.635 -104.37 GPRESSAVG: 465440 67.7274 26.4012 -77.2676 -44.3871 6.09951 -170.217 -51.6108 -96.7073 -103.596 TIMING: 465440 CPU: 1408.05, 0.00288011/step Wall: 1408.05, 0.00288011/step, 0.027649 hours remaining, 208.359375 MB of memory in use. ENERGY: 465440 750.9648 2074.1289 1961.0451 118.4443 -205955.5412 17755.1280 115.5917 0.0000 34436.6543 -148743.5842 300.7439 -183180.2385 -148641.4294 300.2110 -94.9687 -60.5680 555897.8000 -9.7606 -9.9230 PRESSURE: 465480 332.866 78.0891 -8.52581 35.9862 168.18 -232.528 73.7237 -68.732 -209.799 GPRESSURE: 465480 318.048 91.1178 19.5296 124.502 202.704 -226.809 61.2782 -39.1869 -133.051 PRESSAVG: 465480 113.434 16.7556 24.3297 -37.6471 107.99 -176.222 94.1208 -66.0904 -160.115 GPRESSAVG: 465480 122.741 9.02737 23.2377 -29.5392 97.2331 -173.559 97.7962 -68.7072 -157.791 TIMING: 465480 CPU: 1408.17, 0.00290913/step Wall: 1408.17, 0.00290913/step, 0.0278953 hours remaining, 208.359375 MB of memory in use. ENERGY: 465480 738.9164 2060.5356 2008.7090 124.2685 -206083.0794 18017.2260 115.9839 0.0000 34290.1210 -148727.3190 299.4642 -183017.4400 -148630.9900 300.0950 97.0823 129.2334 556115.6227 20.4364 20.7275 PRESSURE: 465520 50.6904 185.982 91.1173 137.241 168.723 -96.2839 71.0983 50.9593 -71.839 GPRESSURE: 465520 45.3836 206.731 89.7317 123.042 209.419 -89.6486 204.573 47.4055 -3.32469 PRESSAVG: 465520 187.893 134.664 -8.78072 92.6284 9.98599 -88.4133 28.1832 100.529 -185.007 GPRESSAVG: 465520 177.642 135.662 -5.89747 87.2867 22.2065 -101.705 26.6938 99.7382 -186.515 TIMING: 465520 CPU: 1408.28, 0.00291601/step Wall: 1408.28, 0.00291601/step, 0.0279289 hours remaining, 208.359375 MB of memory in use. ENERGY: 465520 693.3496 2071.8905 1981.3381 106.9761 -206019.8525 17748.6202 114.0457 0.0000 34522.9462 -148780.6861 301.4975 -183303.6323 -148682.9167 300.3711 49.1915 83.8259 556064.9443 4.2908 4.4444 PRESSURE: 465560 -22.9094 -14.9162 -184.438 -61.8639 283.982 125.007 -203.372 150.677 -325.263 GPRESSURE: 465560 53.7515 33.3692 -221.474 -95.2119 313.919 149.72 -229.773 119.851 -337.329 PRESSAVG: 465560 -125.196 54.1266 58.7529 12.2293 166.553 -1.95745 36.2885 62.2854 -157.989 GPRESSAVG: 465560 -116.46 48.0917 57.5326 14.6408 159.67 12.2403 42.3748 52.1072 -160.532 TIMING: 465560 CPU: 1408.4, 0.00290317/step Wall: 1408.4, 0.00290317/step, 0.0277736 hours remaining, 208.359375 MB of memory in use. ENERGY: 465560 741.5143 1964.4048 2019.7199 114.1057 -205766.4716 17702.3767 120.2170 0.0000 34281.8653 -148822.2678 299.3921 -183104.1332 -148717.6331 299.5346 -21.3970 10.1139 556116.3411 -38.8774 -39.1073 PRESSURE: 465600 -76.5492 98.6891 127.995 51.5938 -106.355 55.1526 99.6801 78.8082 -422.743 GPRESSURE: 465600 -88.3261 51.7292 81.9396 76.9344 -76.0864 104.603 124.686 88.9617 -347.516 PRESSAVG: 465600 55.8664 54.6589 -79.8945 -8.62085 144.711 108.256 -98.0246 132.798 -176.657 GPRESSAVG: 465600 49.8409 55.409 -76.2521 -12.6722 149.591 109.199 -99.0079 143.17 -174.378 TIMING: 465600 CPU: 1408.52, 0.00293331/step Wall: 1408.52, 0.00293331/step, 0.0280294 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 465600 760.0578 2095.8340 1983.2876 108.3574 -205388.1401 17446.2411 122.1230 0.0000 34072.5254 -148799.7138 297.5638 -182872.2392 -148699.1778 299.4860 -201.8825 -170.6427 557104.1662 7.9734 8.3512 PRESSURE: 465640 -31.3084 -173.425 -45.9122 -187.219 16.4053 36.138 -22.8351 47.1717 -73.3303 GPRESSURE: 465640 -18.0132 -162.619 -9.43548 -219.8 82.7445 70.7624 -52.3088 64.076 -46.8672 PRESSAVG: 465640 105.821 4.36783 82.4044 -27.9947 87.3348 95.3007 70.189 109.852 -122.787 GPRESSAVG: 465640 105.603 8.45837 96.3643 -29.9131 89.0046 84.001 56.9466 114.204 -122.527 TIMING: 465640 CPU: 1408.63, 0.00289767/step Wall: 1408.63, 0.00289767/step, 0.0276566 hours remaining, 208.359375 MB of memory in use. ENERGY: 465640 726.3103 2087.1426 2008.2357 106.6237 -205717.2121 17625.5887 123.1923 0.0000 34231.7511 -148808.3676 298.9544 -183040.1187 -148712.3588 298.9345 -29.4111 5.9547 556897.9371 23.4563 24.0271 PRESSURE: 465680 83.4176 -32.934 -27.738 -36.4804 -236.179 6.27694 10.3309 -51.6988 279.84 GPRESSURE: 465680 90.3002 19.9923 45.0749 -7.93828 -188.899 89.0993 -65.5216 -131.521 324.811 PRESSAVG: 465680 74.5881 16.5403 -7.81327 12.0247 -51.0254 143.671 34.2944 125.186 88.4551 GPRESSAVG: 465680 77.6482 15.0106 -21.1117 18.6973 -55.953 146.239 39.3027 120.106 90.3951 TIMING: 465680 CPU: 1408.75, 0.00289594/step Wall: 1408.75, 0.00289594/step, 0.0276079 hours remaining, 208.359375 MB of memory in use. ENERGY: 465680 741.9269 2019.1606 2037.9739 126.6361 -206103.8079 17773.9547 117.3807 0.0000 34429.4430 -148857.3320 300.6809 -183286.7749 -148768.4754 299.7510 42.3595 75.4041 556285.2639 37.3393 37.3635 PRESSURE: 465720 -91.0984 -97.1123 -25.8515 -51.6761 -243.591 236.777 10.7905 125.488 187.715 GPRESSURE: 465720 -19.6949 -123.475 51.316 -26.5732 -249.486 300.103 29.9233 130.695 229.77 PRESSAVG: 465720 -63.5502 50.9778 40.2467 84.1775 -96.0152 112.899 73.1466 34.7187 130.8 GPRESSAVG: 465720 -65.6776 64.6606 36.9509 77.7514 -97.7006 125.428 73.6041 35.1508 134.993 TIMING: 465720 CPU: 1408.86, 0.00289792/step Wall: 1408.86, 0.00289792/step, 0.0275946 hours remaining, 208.359375 MB of memory in use. ENERGY: 465720 763.7435 2065.5188 1988.8224 115.9438 -205898.4820 17821.2836 117.7554 0.0000 34164.7896 -148860.6250 298.3696 -183025.4146 -148764.1247 299.6856 -48.9916 -13.1368 556975.2122 -9.5884 -9.4618 PRESSURE: 465760 -213.125 15.3159 14.7089 -2.81152 -256.699 241.191 -58.9337 92.3769 102.731 GPRESSURE: 465760 -142.303 94.986 -44.6885 -31.4892 -222.515 235.633 -54.003 9.99951 92.2728 PRESSAVG: 465760 34.7541 20.9807 66.5007 41.9827 -220.719 113.81 51.3968 -42.6297 157.399 GPRESSAVG: 465760 32.1584 3.36661 60.8419 45.3487 -215.294 102.116 56.8691 -48.8265 155.014 TIMING: 465760 CPU: 1408.98, 0.00291411/step Wall: 1408.98, 0.00291411/step, 0.0277164 hours remaining, 208.359375 MB of memory in use. ENERGY: 465760 741.2281 2076.6526 1981.1731 129.4329 -205813.3820 17545.2551 122.7827 0.0000 34418.1995 -148798.6580 300.5827 -183216.8575 -148700.2197 299.2566 -122.3645 -90.8486 557043.4098 -9.5220 -9.3739 PRESSURE: 465800 67.9422 -130.342 154.14 -176.026 -99.4463 123.453 1.75744 -7.67052 -55.2401 GPRESSURE: 465800 56.882 -137.742 142.849 -71.4526 -59.5992 204.931 -24.5362 -39.5292 15.1912 PRESSAVG: 465800 110.05 -39.9499 65.6707 -72.3005 -196.686 183.382 -42.6213 49.4171 49.8149 GPRESSAVG: 465800 107.035 -33.8068 74.859 -72.8589 -197.067 187.806 -48.5014 58.0089 52.9069 TIMING: 465800 CPU: 1409.1, 0.00292061/step Wall: 1409.1, 0.00292061/step, 0.0277458 hours remaining, 208.359375 MB of memory in use. ENERGY: 465800 735.3863 2095.2319 1972.0069 133.1917 -205641.2702 17657.3253 110.3873 0.0000 34149.0886 -148788.6522 298.2325 -182937.7408 -148695.4745 299.4929 -28.9147 4.1580 556850.3299 -12.2737 -12.3752 PRESSURE: 465840 -26.2713 46.1983 224.786 7.23877 -220.323 -172.333 -14.1576 -258.756 -136.776 GPRESSURE: 465840 -15.7492 -26.8417 180.645 36.936 -226.299 -122.69 -37.0398 -304.198 -54.6435 PRESSAVG: 465840 12.7428 42.4582 101.693 -14.6887 -46.6052 -20.8434 -111.702 -127.91 76.9845 GPRESSAVG: 465840 15.7256 44.4617 100.91 -19.388 -45.6842 -21.195 -101.315 -127.843 73.9179 TIMING: 465840 CPU: 1409.21, 0.00288599/step Wall: 1409.21, 0.00288599/step, 0.0273848 hours remaining, 208.359375 MB of memory in use. ENERGY: 465840 713.2020 2068.7506 2002.5035 112.5944 -205853.2039 17670.9631 117.2982 0.0000 34440.5274 -148727.3647 300.7777 -183167.8921 -148629.2382 299.6938 -127.7900 -98.8972 556843.3236 14.3740 14.6531 PRESSURE: 465880 86.5303 -139.627 136.439 -89.8189 59.9439 -178.703 -107.909 -177.574 373.137 GPRESSURE: 465880 89.2338 -159.229 123.716 -75.9553 146.243 -203.059 -35.8778 -154.523 387.073 PRESSAVG: 465880 -3.99955 -93.017 300.94 -82.7404 -52.6047 -83.2322 47.0514 -128.971 106.531 GPRESSAVG: 465880 1.44163 -102.386 298.086 -82.8959 -57.1089 -79.8511 40.9413 -134.831 105.13 TIMING: 465880 CPU: 1409.33, 0.00290035/step Wall: 1409.33, 0.00290035/step, 0.0274888 hours remaining, 208.359375 MB of memory in use. ENERGY: 465880 746.3109 2040.4082 1994.1829 110.2535 -206224.6885 18054.5921 115.2290 0.0000 34423.2145 -148740.4974 300.6265 -183163.7119 -148645.3006 299.8147 173.2037 207.5164 555907.2430 16.6422 16.4877 PRESSURE: 465920 -287.189 77.2923 266.03 166.799 273.803 -67.9267 135.205 17.7752 -92.1204 GPRESSURE: 465920 -255.074 78.3372 221.093 114.648 315.291 -40.9589 97.5216 10.6359 -75.5182 PRESSAVG: 465920 -249.332 -5.14911 241.416 72.6496 173.659 -69.8098 50.531 -10.4226 96.5343 GPRESSAVG: 465920 -250.074 1.82671 247.64 84.2061 179.133 -78.861 38.8577 4.44934 92.0034 TIMING: 465920 CPU: 1409.45, 0.00289697/step Wall: 1409.45, 0.00289697/step, 0.0274247 hours remaining, 208.359375 MB of memory in use. ENERGY: 465920 756.2599 2035.4669 1972.2894 115.4281 -206032.6499 17857.3654 125.5212 0.0000 34437.3110 -148733.0078 300.7496 -183170.3188 -148638.6647 300.4229 -35.1690 -5.1004 556331.6623 6.9538 7.0210 PRESSURE: 465960 -212.218 -118.227 -12.3734 -25.187 -161.136 104.361 -27.7533 198.106 259.848 GPRESSURE: 465960 -152.902 -73.281 0.273613 -71.8485 -103.228 81.5034 1.54227 140.107 247.34 PRESSAVG: 465960 -23.2272 -48.2842 18.8788 45.9372 -86.1798 -22.7262 -50.0488 64.9146 108.473 GPRESSAVG: 465960 -26.8407 -45.332 18.9035 44.9484 -89.3916 -21.7133 -47.3581 58.2893 116.308 TIMING: 465960 CPU: 1409.56, 0.00291977/step Wall: 1409.56, 0.00291977/step, 0.027608 hours remaining, 208.359375 MB of memory in use. ENERGY: 465960 705.7060 2025.5713 1967.6006 109.3616 -205698.2920 17671.2252 115.2841 0.0000 34317.6513 -148785.8919 299.7046 -183103.5432 -148689.9596 300.0891 -37.8352 -2.9301 556196.9770 -0.3113 0.0253 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 466000 WRITING COORDINATES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 466000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 466000 -32.2329 -192.498 -50.4154 -118.349 -398.013 4.47375 -10.5372 117.85 -9.49996 GPRESSURE: 466000 43.2681 -131.746 -58.3838 -135.459 -356.609 18.4293 -25.5704 172.068 -26.9246 PRESSAVG: 466000 -105.565 -102.144 -220.15 -20.9347 -8.67016 -72.6593 -202.407 40.9561 104.959 GPRESSAVG: 466000 -98.0653 -102.378 -222.779 -34.1258 -12.2518 -68.395 -195.34 33.1596 101.606 TIMING: 466000 CPU: 1409.75, 0.00460301/step Wall: 1409.75, 0.004603/step, 0.0434728 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 466000 738.5758 2049.6758 1951.7071 108.8968 -205940.0617 17687.7619 122.1001 0.0000 34499.8802 -148781.4639 301.2960 -183281.3441 -148678.0855 300.0443 -146.5819 -113.4219 557267.2602 -3.0919 -2.9036 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 466000 PRESSURE: 466040 -261.768 116.966 -22.5128 156.369 -4.28258 -41.8672 -32.4569 -15.1693 48.0435 GPRESSURE: 466040 -229.622 131.788 -91.5673 113.356 -17.6769 -69.2406 -59.5305 11.2927 140.197 PRESSAVG: 466040 -90.0283 43.9413 20.3737 101 -30.4136 27.8856 23.3289 98.1057 149.865 GPRESSAVG: 466040 -94.3576 42.7086 10.0875 107.752 -27.6566 34.5396 27.7865 95.9144 152.583 TIMING: 466040 CPU: 1409.87, 0.00298254/step Wall: 1409.87, 0.00298254/step, 0.0281353 hours remaining, 208.359375 MB of memory in use. ENERGY: 466040 773.3814 2009.3375 1983.4309 106.1253 -206046.7234 17841.5139 111.7550 0.0000 34449.8877 -148771.2917 300.8594 -183221.1794 -148671.0180 300.1721 -72.6689 -35.7003 556395.5718 9.8078 10.1895 PRESSURE: 466080 -258.657 -194.22 -35.1939 -164.126 -352.315 -26.2635 25.8331 -71.3848 13.7977 GPRESSURE: 466080 -202.843 -140.687 -66.8524 -212.091 -299.431 -66.3303 -32.7649 -31.7567 -6.86626 PRESSAVG: 466080 -118.247 -34.3635 -89.0411 -6.17049 -38.0554 4.02423 -53.1463 -4.3298 93.21 GPRESSAVG: 466080 -124.463 -36.1104 -76.1265 -7.74282 -30.8261 -0.149785 -62.7265 -3.88465 93.0973 TIMING: 466080 CPU: 1409.98, 0.00289048/step Wall: 1409.98, 0.00289048/step, 0.0272347 hours remaining, 208.359375 MB of memory in use. ENERGY: 466080 747.2527 2098.7992 1966.0821 122.6248 -205761.3749 17439.7049 113.4893 0.0000 34440.2142 -148833.2077 300.7750 -183273.4219 -148733.7464 300.9256 -199.0580 -169.7134 557158.1385 -21.0309 -20.7305 PRESSURE: 466120 33.4212 -18.2453 -97.9578 -44.5159 -298.381 117.075 18.2946 47.4573 -360.067 GPRESSURE: 466120 39.4367 -117.207 -23.079 -24.3848 -269.078 155.695 -40.9974 41.846 -287.945 PRESSAVG: 466120 -79.5495 -70.2828 -141.4 -61.3916 60.2198 -66.3015 -41.4215 -125.974 6.80297 GPRESSAVG: 466120 -77.8037 -66.3022 -147.442 -59.1738 55.7717 -70.6473 -41.0956 -123.832 8.4909 TIMING: 466120 CPU: 1410.1, 0.00290825/step Wall: 1410.1, 0.00290825/step, 0.0273698 hours remaining, 208.359375 MB of memory in use. ENERGY: 466120 733.9309 2051.2484 1995.0717 120.6830 -205600.8396 17530.7363 121.8668 0.0000 34243.1059 -148804.1967 299.0536 -183047.3026 -148707.7520 300.2898 -208.3423 -172.5287 557272.1575 -4.1756 -4.5137 PRESSURE: 466160 252.37 87.8089 -4.72988 22.9902 231.648 94.0513 112 76.3972 -8.09712 GPRESSURE: 466160 252.089 83.7928 -64.0548 9.91212 257.558 100.425 86.3133 125.56 63.7611 PRESSAVG: 466160 107.792 96.1178 -93.7327 46.931 55.7791 128.49 3.82696 89.8486 -184.813 GPRESSAVG: 466160 112.35 86.4628 -89.0521 47.7663 49.3849 131.783 8.79211 89.4686 -183.938 TIMING: 466160 CPU: 1410.21, 0.00289683/step Wall: 1410.21, 0.00289683/step, 0.0272302 hours remaining, 208.359375 MB of memory in use. ENERGY: 466160 727.7185 2045.9834 1971.5424 124.8968 -206191.9496 17963.7854 116.7339 0.0000 34261.8642 -148979.4251 299.2174 -183241.2892 -148878.1941 299.1236 158.6404 191.1363 556102.4291 -7.0805 -7.4010 PRESSURE: 466200 120.794 -12.7452 -137.925 -120.917 -73.6335 -43.9824 -91.3155 26.4961 -294.14 GPRESSURE: 466200 125.558 -32.3388 -83.2238 -156.176 -25.7347 -5.0374 -24.5251 -10.4289 -247.778 PRESSAVG: 466200 114.368 47.7275 -171.449 -44.3158 68.455 14.8772 -61.7969 30.8714 -181.97 GPRESSAVG: 466200 114.83 65.3193 -179.965 -50.8139 69.7735 13.348 -58.0818 19.1975 -183.421 TIMING: 466200 CPU: 1410.33, 0.00289508/step Wall: 1410.33, 0.00289508/step, 0.0271816 hours remaining, 208.359375 MB of memory in use. ENERGY: 466200 754.6284 2084.9963 1985.9405 116.9368 -205779.5649 17583.9901 110.6406 0.0000 34297.1073 -148845.3249 299.5252 -183142.4322 -148748.1192 299.3186 -82.3266 -49.3181 557253.2409 0.2842 0.3942 PRESSURE: 466240 -67.1176 146.627 -208.519 61.9596 88.9581 -172.994 -206.087 -54.92 28.5582 GPRESSURE: 466240 -48.948 110.45 -92.3381 89.7354 130.718 -167.861 -142.217 -50.7106 70.6094 PRESSAVG: 466240 -17.368 64.0421 -91.0331 -34.4683 -6.72991 -81.3434 -93.5236 24.4924 47.8912 GPRESSAVG: 466240 -13.4094 50.7806 -95.0978 -29.3276 -1.728 -86.5425 -102.442 36.842 38.0618 TIMING: 466240 CPU: 1410.45, 0.00291103/step Wall: 1410.45, 0.00291103/step, 0.027299 hours remaining, 208.359375 MB of memory in use. ENERGY: 466240 708.5151 2080.6229 1981.5763 109.9709 -205779.4007 17582.4076 111.6306 0.0000 34357.0435 -148847.6339 300.0486 -183204.6774 -148755.8790 299.3553 16.7996 50.7931 556943.3946 7.9311 7.6414 PRESSURE: 466280 190.2 339.35 -168.569 292.548 -78.1003 -10.7238 -184.832 -39.1434 38.9834 GPRESSURE: 466280 170.49 348.251 -228.51 381.633 -40.4884 -56.3265 -70.9599 7.54828 108.304 PRESSAVG: 466280 134.064 44.4215 -211.826 -17.5279 -64.115 -88.8787 -212.644 -41.9418 85.474 GPRESSAVG: 466280 128.739 54.708 -205.804 -20.4921 -60.0765 -86.9088 -201.875 -36.3745 85.0289 TIMING: 466280 CPU: 1410.56, 0.00293082/step Wall: 1410.56, 0.00293081/step, 0.027452 hours remaining, 208.359375 MB of memory in use. ENERGY: 466280 763.0376 2102.3531 1962.6956 126.8678 -206231.2934 17960.6749 118.1178 0.0000 34305.6772 -148891.8694 299.6000 -183197.5466 -148794.1368 299.2065 50.3609 79.4352 557438.5697 51.8077 51.2303 PRESSURE: 466320 300.838 16.3714 -133.653 38.015 -216.162 24.2143 -210.496 39.4471 494.238 GPRESSURE: 466320 350.47 50.2607 -99.3473 -9.7561 -183.307 -2.40961 -256.504 82.703 503.019 PRESSAVG: 466320 -6.44211 195.524 -87.6818 177.839 -119.056 -9.97628 -135.62 -30.0107 186.861 GPRESSAVG: 466320 -8.36918 195.446 -78.462 179.265 -123.434 -3.43224 -148.952 -32.2906 192.967 TIMING: 466320 CPU: 1410.68, 0.00294579/step Wall: 1410.68, 0.00294579/step, 0.0275595 hours remaining, 208.359375 MB of memory in use. ENERGY: 466320 752.1643 2039.6642 1971.9828 119.9982 -206445.0173 18098.4551 116.8633 0.0000 34534.8659 -148811.0235 301.6016 -183345.8894 -148713.2307 299.9145 192.9709 223.3937 557338.4979 20.4542 20.3880 PRESSURE: 466360 -29.3369 -77.8015 -166.201 -19.3643 26.2811 233.448 -115.716 270.416 -53.0514 GPRESSURE: 466360 15.6173 5.04664 -135.798 -48.9687 31.9867 200.798 -183.321 278.936 -8.57115 PRESSAVG: 466360 96.997 -119.986 -8.7977 -77.4926 -143.745 69.605 -26.525 94.6526 71.5794 GPRESSAVG: 466360 97.6355 -123.356 -10.1829 -75.7459 -141.858 72.8118 -21.5438 89.7582 69.338 TIMING: 466360 CPU: 1410.8, 0.00290797/step Wall: 1410.8, 0.00290796/step, 0.0271733 hours remaining, 208.359375 MB of memory in use. ENERGY: 466360 770.2610 2112.5210 1979.2086 123.7985 -206552.1659 17997.8765 124.2666 0.0000 34576.3023 -148867.9313 301.9634 -183444.2337 -148774.4135 300.4585 -18.7024 13.0110 556327.8781 8.2772 8.3717 PRESSURE: 466400 -100.135 36.0301 -68.9023 75.6224 -89.7253 -107.187 0.304309 -9.1496 -177.033 GPRESSURE: 466400 -70.9558 -6.77893 -28.1975 19.7117 -48.1023 -122.579 -59.6114 -12.6087 -153.596 PRESSAVG: 466400 -63.4995 28.4387 -109.516 81.2717 16.3056 -20.1672 -55.9151 43.0984 6.12783 GPRESSAVG: 466400 -59.1168 11.4859 -117.869 87.4927 17.0895 -30.3943 -58.4846 47.4 2.40002 TIMING: 466400 CPU: 1410.91, 0.00292388/step Wall: 1410.91, 0.00292388/step, 0.0272895 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 466400 766.4320 2091.4478 1972.6237 103.3122 -205695.9747 17532.2451 128.0241 0.0000 34248.7958 -148853.0940 299.1033 -183101.8899 -148762.3761 300.6634 -122.2979 -90.8848 557520.3159 -13.6887 -13.2091 PRESSURE: 466440 -71.2918 17.5313 -119.697 16.5734 -190.965 -172.599 -21.2042 0.759371 37.4583 GPRESSURE: 466440 -80.0066 7.17028 -129.597 32.6426 -107.813 -122.102 9.23138 -41.3105 56.4387 PRESSAVG: 466440 23.613 -65.2037 -146.773 -44.1167 7.66331 -203.046 -58.4631 -48.0257 -37.612 GPRESSAVG: 466440 26.0087 -52.2718 -136.382 -48.357 4.44723 -203.357 -50.6199 -50.264 -36.691 TIMING: 466440 CPU: 1411.03, 0.00295336/step Wall: 1411.03, 0.00295336/step, 0.0275319 hours remaining, 208.359375 MB of memory in use. ENERGY: 466440 717.8168 2080.7122 1978.3314 111.0823 -206218.5373 17869.6998 119.5609 0.0000 34489.4519 -148851.8820 301.2050 -183341.3340 -148751.5284 300.2805 -74.9329 -43.7935 556852.2183 -2.1119 -2.0784 PRESSURE: 466480 213.757 88.2207 -99.902 44.9251 -81.7176 -45.3112 -27.5709 93.5753 11.7228 GPRESSURE: 466480 226.778 135.919 -60.0369 47.4449 -61.7141 -49.0472 -56.8374 76.2716 74.9144 PRESSAVG: 466480 65.7335 52.8527 -85.5628 23.1973 -85.3562 -229.655 -3.26694 -72.5791 15.301 GPRESSAVG: 466480 56.4496 49.8833 -91.3406 33.6784 -83.7115 -226.708 -8.44179 -72.1916 24.1802 TIMING: 466480 CPU: 1411.15, 0.00293636/step Wall: 1411.15, 0.00293636/step, 0.0273408 hours remaining, 208.359375 MB of memory in use. ENERGY: 466480 680.6698 2096.9631 1969.7390 125.1551 -205978.7148 17813.9147 112.5266 0.0000 34260.5076 -148919.2389 299.2055 -183179.7465 -148824.3376 299.3397 47.9208 79.9927 556856.9964 -1.4406 -1.0272 PRESSURE: 466520 136.496 93.9332 112.483 29.6387 116.895 -240.197 199.345 -130.34 159.778 GPRESSURE: 466520 213.176 48.1788 118.4 128.388 133.597 -207.454 80.3994 -182.539 166.318 PRESSAVG: 466520 35.1253 6.64358 -120.754 -51.3457 -117.486 -216.685 -27.749 -98.6451 100.409 GPRESSAVG: 466520 41.2892 5.89931 -114.205 -65.32 -117.795 -212.64 -32.0415 -105.932 94.9211 TIMING: 466520 CPU: 1411.27, 0.00291095/step Wall: 1411.27, 0.00291095/step, 0.0270718 hours remaining, 208.359375 MB of memory in use. ENERGY: 466520 735.2655 2067.6642 1971.0261 115.5803 -206150.5654 18054.5719 112.4792 0.0000 34162.8755 -148931.1027 298.3529 -183093.9782 -148838.2293 298.4375 137.7233 171.0303 556241.8431 6.0163 6.1386 PRESSURE: 466560 -131.186 16.601 -34.1776 -26.2541 -179.687 149.664 -47.8657 123.353 21.5997 GPRESSURE: 466560 -93.5039 -73.7193 1.40978 -32.3857 -165.601 169.043 -117.71 115.119 69.6459 PRESSAVG: 466560 2.40688 110.964 -96.4512 63.2712 -80.6542 26.8753 -62.9554 78.672 41.8945 GPRESSAVG: 466560 -0.908562 110.989 -106.233 67.4921 -79.0211 20.9777 -42.6017 81.9703 43.9576 TIMING: 466560 CPU: 1411.38, 0.00293241/step Wall: 1411.38, 0.00293241/step, 0.0272388 hours remaining, 208.359375 MB of memory in use. ENERGY: 466560 755.1722 2058.5536 2024.0228 106.5178 -205825.4103 17806.0631 123.9637 0.0000 34054.1824 -148896.9346 297.4036 -182951.1170 -148797.4644 299.0362 -96.4245 -63.1529 556759.2380 -12.1176 -11.9907 PRESSURE: 466600 136.917 25.7621 -20.8001 10.6934 -92.427 276.083 -79.1013 130.204 -94.2146 GPRESSURE: 466600 227.238 38.014 75.4843 -94.2774 -111.822 165.116 41.666 177.59 -54.7639 PRESSAVG: 466600 5.881 109.599 -1.80155 71.0249 -92.6401 33.0599 -42.2208 -69.3178 17.129 GPRESSAVG: 466600 4.42148 100.987 6.11613 66.683 -92.0206 33.6505 -47.0736 -60.5154 17.0537 TIMING: 466600 CPU: 1411.5, 0.00290079/step Wall: 1411.5, 0.00290079/step, 0.0269129 hours remaining, 208.359375 MB of memory in use. ENERGY: 466600 701.0369 2069.1288 2006.3536 112.2464 -206016.8948 17747.8520 125.3452 0.0000 34267.3868 -148987.5450 299.2656 -183254.9319 -148891.2251 299.0040 -16.5749 20.2177 557065.6345 -23.2100 -23.5151 PRESSURE: 466640 -137.444 -7.78937 74.9536 26.0374 -103.796 169.224 18.6541 -54.4702 -62.3317 GPRESSURE: 466640 -114.163 12.0622 56.6419 25.9737 -53.5966 173.844 38.3386 -95.0244 -33.7385 PRESSAVG: 466640 29.9387 41.2752 67.0394 60.1615 -2.08621 131.625 -1.71824 -47.7064 -51.2816 GPRESSAVG: 466640 32.7113 44.8135 67.3514 68.9736 -0.0118852 130.235 -12.9847 -56.3873 -55.7681 TIMING: 466640 CPU: 1411.62, 0.00290594/step Wall: 1411.62, 0.00290594/step, 0.0269284 hours remaining, 208.359375 MB of memory in use. ENERGY: 466640 743.6694 2043.6646 1974.2361 109.2575 -206031.3328 17686.4440 126.5098 0.0000 34394.2096 -148953.3419 300.3732 -183347.5514 -148855.9098 298.9630 -101.1906 -67.1661 557227.7189 -7.8097 -7.6896 PRESSURE: 466680 -381.156 -115.416 -90.9083 -57.8814 66.1144 -40.9461 -118.696 -175.548 -283.853 GPRESSURE: 466680 -362.047 -166.09 -42.7998 22.343 105.852 -94.5359 -135.238 -74.5622 -252.367 PRESSAVG: 466680 -12.1222 80.9404 51.3705 113.768 117.581 105.717 12.0244 -95.5817 -85.3935 GPRESSAVG: 466680 -9.79367 78.3122 50.8067 110.739 114.096 97.7119 9.92938 -80.6147 -84.3061 TIMING: 466680 CPU: 1411.73, 0.00289544/step Wall: 1411.73, 0.00289544/step, 0.0267989 hours remaining, 208.359375 MB of memory in use. ENERGY: 466680 740.0615 2080.3560 1975.7456 107.4762 -205911.0753 17699.4101 129.2677 0.0000 34159.5083 -149019.2500 298.3235 -183178.7583 -148920.2378 298.8234 -199.6313 -169.5204 557888.2013 6.6884 6.6654 PRESSURE: 466720 102.727 -30.0446 151.993 16.8471 64.5809 126.197 102.207 113.985 -73.7126 GPRESSURE: 466720 112.352 -47.8976 198.234 16.2504 83.8366 65.9146 16.0787 226.18 19.5492 PRESSAVG: 466720 -105.991 -104.653 -28.3521 -40.4195 33.0016 48.0333 -69.5897 -21.2345 80.6097 GPRESSAVG: 466720 -100.956 -97.3689 -29.8689 -44.4875 30.9307 55.1857 -67.4543 -29.7729 78.7742 TIMING: 466720 CPU: 1411.85, 0.00291721/step Wall: 1411.85, 0.0029172/step, 0.0269679 hours remaining, 208.359375 MB of memory in use. ENERGY: 466720 738.2659 2013.5707 1984.3347 108.0571 -206441.2988 18127.7318 123.6745 0.0000 34288.9066 -149056.7576 299.4535 -183345.6642 -148954.4551 299.2342 31.1983 71.9127 557123.0417 2.5400 2.9162 PRESSURE: 466760 0.466312 156.99 207.809 211.399 -28.5526 -69.3884 106.63 16.7373 -328.107 GPRESSURE: 466760 43.7655 83.1268 217.808 267.677 -72.3856 -88.5832 148.122 46.9183 -241.914 PRESSAVG: 466760 79.8689 54.6677 110.574 106.155 26.3827 11.1896 48.0745 46.336 -128.024 GPRESSAVG: 466760 77.1921 50.6794 105.932 105.434 23.426 5.73644 53.337 50.6189 -122.752 TIMING: 466760 CPU: 1411.96, 0.0028995/step Wall: 1411.96, 0.0028995/step, 0.026772 hours remaining, 208.359375 MB of memory in use. ENERGY: 466760 734.1755 2076.5861 1973.0199 102.9433 -205845.3167 17795.8550 116.5234 0.0000 34020.0345 -149026.1790 297.1054 -183046.2135 -148937.2574 298.6932 -118.7310 -90.1782 558490.5205 -7.2574 -7.3780 PRESSURE: 466800 114.729 -160.914 147.786 -95.2195 -354.409 -249.676 36.7853 -113.751 -102.459 GPRESSURE: 466800 159.835 -110.336 120.696 -81.1882 -282.917 -261.071 -42.5643 -49.6705 -121.942 PRESSAVG: 466800 139.952 -15.2593 138.3 47.6741 -210.581 -64.7152 15.6532 57.4994 -19.0026 GPRESSAVG: 466800 142.316 -8.95254 138.88 41.9678 -208.349 -51.109 11.4149 49.2197 -22.0288 TIMING: 466800 CPU: 1412.08, 0.00289743/step Wall: 1412.08, 0.00289744/step, 0.0267208 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 466800 735.5788 2076.4486 1983.7044 108.6500 -206311.4177 17887.3555 119.6276 0.0000 34321.8454 -149078.2074 299.7412 -183400.0528 -148977.2813 298.6843 -114.0462 -81.6748 558081.0532 -29.8770 -29.3539 PRESSURE: 466840 47.0655 274.73 231.868 322.704 63.0849 -93.8549 148.338 11.2013 286.358 GPRESSURE: 466840 90.3808 236.894 217.257 196.832 53.1957 -129.927 162.892 115.067 348.601 PRESSAVG: 466840 -29.7425 25.1987 58.8893 83.7392 -30.9505 -159.797 -35.7725 -36.7015 32.3883 GPRESSAVG: 466840 -31.2973 21.4258 62.7268 84.4052 -28.2237 -166.389 -31.2506 -29.5114 30.6984 TIMING: 466840 CPU: 1412.2, 0.00294669/step Wall: 1412.2, 0.00294669/step, 0.0271423 hours remaining, 208.359375 MB of memory in use. ENERGY: 466840 722.0772 2034.1034 1979.7553 106.9752 -206200.4285 17979.1736 117.1673 0.0000 34107.2715 -149153.9049 297.8673 -183261.1765 -149065.3590 298.9027 132.1696 164.0593 556919.0370 -9.4349 -9.6075 PRESSURE: 466880 -109.225 -137.682 67.2883 -125.04 9.7961 -44.7908 38.5243 58.0314 -121.917 GPRESSURE: 466880 -62.3153 -151.037 121.818 -94.5573 22.2878 -139.062 -27.8191 106.368 -61.2838 PRESSAVG: 466880 1.41145 4.84457 110.948 35.786 -54.9335 -27.2913 50.3756 78.3338 62.6729 GPRESSAVG: 466880 -2.62703 0.348384 110.905 36.3525 -57.719 -28.0868 56.4107 76.2953 71.3048 TIMING: 466880 CPU: 1412.32, 0.00293139/step Wall: 1412.32, 0.00293139/step, 0.0269688 hours remaining, 208.359375 MB of memory in use. ENERGY: 466880 724.2713 2065.3392 1966.0922 117.0009 -205859.1903 17665.2135 107.5551 0.0000 34128.6296 -149085.0884 298.0538 -183213.7180 -148993.3058 298.6958 -73.7821 -33.7704 558029.7169 3.0503 3.6529 PRESSURE: 466920 141.086 82.9059 -143.674 62.067 -86.3839 35.6384 -236.351 38.7285 398.201 GPRESSURE: 466920 192.764 24.0958 -120.721 143.931 -67.9367 9.32121 -168.715 35.7061 422.784 PRESSAVG: 466920 89.5548 -64.5531 -17.3016 -70.4522 -105.097 18.2981 -74.3654 71.1418 99.2206 GPRESSAVG: 466920 84.6714 -68.387 -18.0359 -68.0083 -99.2817 21.6051 -74.0805 61.4835 98.3242 TIMING: 466920 CPU: 1412.43, 0.00296003/step Wall: 1412.43, 0.00296002/step, 0.0271993 hours remaining, 208.359375 MB of memory in use. ENERGY: 466920 713.8207 2084.1241 1987.0848 119.8591 -206362.7396 18067.9168 103.7657 0.0000 34241.7882 -149044.3802 299.0421 -183286.1684 -148943.7719 298.8581 150.9675 182.5373 557731.7856 27.8929 27.9046 PRESSURE: 466960 99.1399 64.835 194.054 24.8625 60.4089 202.124 96.3535 219.096 202.239 GPRESSURE: 466960 99.6761 67.228 180.215 78.0284 105.164 158.96 115.243 117.013 252.719 PRESSAVG: 466960 77.4144 113.923 118.685 74.0333 -71.7447 72.4645 19.0906 75.5335 40.326 GPRESSAVG: 466960 87.8858 119.141 114.553 71.0124 -75.1665 77.3584 11.6525 74.7889 33.6421 TIMING: 466960 CPU: 1412.55, 0.00294691/step Wall: 1412.55, 0.00294691/step, 0.0270461 hours remaining, 208.359375 MB of memory in use. ENERGY: 466960 697.5705 2017.3758 1992.3162 119.6304 -206303.4826 17905.9366 116.0118 0.0000 34408.9592 -149045.6822 300.5020 -183454.6414 -148944.9834 299.3702 120.5959 152.5198 556800.9756 15.3319 15.4538 PRESSURE: 467000 28.959 -79.1607 -33.0239 -19.0091 83.3504 71.0556 -102.648 75.9293 -80.446 GPRESSURE: 467000 53.5118 -133.264 -62.2721 70.7107 93.4957 89.8454 -65.9127 68.7279 -15.0182 PRESSAVG: 467000 -22.5125 27.2381 92.0988 33.6202 9.76243 151.126 -1.90328 156.975 -56.0744 GPRESSAVG: 467000 -21.0977 24.3543 78.9055 35.3867 8.36529 145.831 7.26521 173.527 -56.2152 TIMING: 467000 CPU: 1412.67, 0.00294692/step Wall: 1412.67, 0.00294692/step, 0.0270134 hours remaining, 208.359375 MB of memory in use. ENERGY: 467000 743.7410 2057.8207 1964.5052 109.7598 -206187.9673 17883.1659 124.1108 0.0000 34203.3489 -149101.5149 298.7064 -183304.8638 -149001.8661 298.8789 10.6211 43.9964 557320.1917 -22.9415 -22.9825 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 467000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 467000 WRITING COORDINATES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 467000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 467040 54.8504 -227.381 -108.713 -118.988 155.162 263.329 -93.6107 188.719 5.39654 GPRESSURE: 467040 108.181 -272.558 -184.989 -84.997 160.978 228.148 -42.6851 193.397 38.0697 PRESSAVG: 467040 18.7679 -131.21 -31.2756 -39.4474 45.1283 122.9 -46.6876 104.748 -41.0329 GPRESSAVG: 467040 11.1904 -130.055 -19.2381 -41.7889 44.3917 123.128 -62.0065 98.0618 -33.2352 TIMING: 467040 CPU: 1412.8, 0.00337395/step Wall: 1412.8, 0.00337395/step, 0.0308904 hours remaining, 208.359375 MB of memory in use. ENERGY: 467040 708.2506 2078.2476 1983.5426 113.3238 -206463.8471 17957.0838 119.3924 0.0000 34328.2521 -149175.7542 299.7972 -183504.0064 -149084.1622 298.6538 71.8029 102.4095 556845.8407 7.6211 7.4490 PRESSURE: 467080 271.012 -108.025 -45.0572 25.6652 -13.0469 205.947 -120.948 58.3698 -41.4047 GPRESSURE: 467080 301.541 -208.037 -129.586 96.8984 17.6742 238.22 -105.084 94.3994 -6.69624 PRESSAVG: 467080 114.216 -141.183 28.6215 -13.9173 38.4128 273.141 -0.734556 152.131 -191.18 GPRESSAVG: 467080 118.971 -140.469 32.9971 -14.9079 41.9832 275.202 5.35289 146.069 -199.72 TIMING: 467080 CPU: 1412.92, 0.00293228/step Wall: 1412.92, 0.00293228/step, 0.026814 hours remaining, 208.359375 MB of memory in use. ENERGY: 467080 741.7521 2107.4672 1972.6111 105.3513 -206501.0229 18026.1179 111.3191 0.0000 34299.6255 -149136.7787 299.5472 -183436.4042 -149045.8614 299.5657 72.1869 104.1731 557445.5038 -12.8503 -12.9222 PRESSURE: 467120 85.2454 68.5315 -84.4567 122.921 235.651 144.346 -163.4 6.93887 206.647 GPRESSURE: 467120 180.753 12.165 -44.1613 252.428 240.611 221.387 -150.926 -103.943 196.106 PRESSAVG: 467120 45.9375 -40.1799 29.6813 60.4574 102.123 177.852 -55.6424 32.9263 -80.4303 GPRESSAVG: 467120 45.3262 -42.078 25.4272 63.3056 98.6267 183.464 -55.5232 30.8829 -74.7668 TIMING: 467120 CPU: 1413.04, 0.00293672/step Wall: 1413.04, 0.00293672/step, 0.026822 hours remaining, 208.359375 MB of memory in use. ENERGY: 467120 723.8919 2070.2272 1992.5938 105.7682 -206444.9009 18186.2132 125.3343 0.0000 34123.3814 -149117.4910 298.0080 -183240.8724 -149020.3492 298.6160 175.8477 205.8231 557149.2045 22.5434 23.0620 PRESSURE: 467160 92.7989 61.7402 -67.2384 -4.44155 -245.513 82.371 -69.8889 -28.3101 -36.3595 GPRESSURE: 467160 94.72 15.2544 -39.6712 -21.5966 -211.188 134.937 -119.881 -94.5604 33.1628 PRESSAVG: 467160 -6.11402 -74.2129 16.4415 -83.8576 -72.8782 49.3954 -21.2235 -60.3148 86.0265 GPRESSAVG: 467160 -15.7616 -55.3613 25.7093 -101.259 -65.3936 36.7751 -29.8309 -63.4043 87.3423 TIMING: 467160 CPU: 1413.16, 0.00291662/step Wall: 1413.16, 0.00291662/step, 0.0266061 hours remaining, 208.359375 MB of memory in use. ENERGY: 467160 721.8992 2127.6005 1974.1179 118.7201 -206250.2030 17785.3495 117.2340 0.0000 34342.0083 -149063.2735 299.9173 -183405.2819 -148972.8829 299.5152 -63.0246 -27.7686 556528.4815 2.3447 2.0624 PRESSURE: 467200 -122.571 -64.4839 -177.981 -142.872 -188.483 125.471 -162.686 102.955 120.813 GPRESSURE: 467200 -84.7509 -73.0172 -159.624 -107.663 -150.497 182.19 -116.89 42.6106 146.147 PRESSAVG: 467200 102.377 2.00929 -99.1797 -72.9968 -35.6868 130.152 -89.7417 55.4793 -100.007 GPRESSAVG: 467200 112.74 -19.385 -105.499 -53.6433 -43.6481 136.266 -80.6731 64.2665 -102.026 TIMING: 467200 CPU: 1413.27, 0.00291975/step Wall: 1413.27, 0.00291975/step, 0.0266022 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 467200 706.3433 2075.2585 1976.9108 114.7613 -206269.6649 17762.6578 113.7436 0.0000 34460.0841 -149059.9055 300.9485 -183519.9896 -148955.3045 298.9598 -63.4138 -29.7001 556571.9726 -11.1059 -10.9782 PRESSURE: 467240 -248.403 57.0867 99.4441 41.0927 -20.31 -36.3489 155.284 25.7314 35.7514 GPRESSURE: 467240 -181.653 45.6074 76.0145 45.6994 -15.7378 -45.7847 177.646 -35.2126 46.1172 PRESSAVG: 467240 -25.0746 6.47443 -49.5352 -37.68 -53.2594 -7.58 -6.38574 13.0699 73.756 GPRESSAVG: 467240 -29.9878 12.2196 -43.5901 -45.2775 -51.3467 -12.0632 -2.52925 14.9071 76.61 TIMING: 467240 CPU: 1413.39, 0.00295445/step Wall: 1413.39, 0.00295445/step, 0.0268855 hours remaining, 208.359375 MB of memory in use. ENERGY: 467240 744.2755 2020.6440 1983.9391 116.9911 -206037.2946 17764.5867 108.5645 0.0000 34243.3828 -149054.9110 299.0560 -183298.2938 -148963.9868 299.4985 -77.6537 -50.4245 556892.0694 -1.5260 -1.5748 PRESSURE: 467280 -139.686 -16.9187 -222.379 -8.4602 -271.331 52.9376 -136.913 134.973 -208.56 GPRESSURE: 467280 -42.6469 4.61334 -178.857 66.1493 -287.262 48.2048 -196.234 110.169 -200.112 PRESSAVG: 467280 -83.0758 -16.1194 -97.0805 -22.2068 -116.298 -37.6396 -37.2273 54.4356 39.302 GPRESSAVG: 467280 -80.689 -16.069 -102.111 -25.6489 -121.229 -31.0649 -40.6685 49.414 40.7124 TIMING: 467280 CPU: 1413.51, 0.00289937/step Wall: 1413.51, 0.00289937/step, 0.026352 hours remaining, 208.359375 MB of memory in use. ENERGY: 467280 763.9835 2117.6489 1981.3574 116.2862 -205815.7264 17632.5476 124.3375 0.0000 34070.4953 -149009.0699 297.5461 -183079.5652 -148918.4253 298.6128 -206.5257 -176.6736 558023.3866 -53.3573 -53.7352 PRESSURE: 467320 -204.785 -16.1946 -5.57561 -5.66907 -210.587 15.6947 142.289 68.0022 58.0861 GPRESSURE: 467320 -191.054 -52.1227 -109.886 94.7723 -171.029 -6.07923 140.88 13.9843 97.698 PRESSAVG: 467320 31.9618 12.5821 -68.9629 24.6993 -79.1152 -42.0583 36.1147 11.7875 55.3514 GPRESSAVG: 467320 32.5435 11.7614 -69.9262 23.2009 -73.455 -40.3807 42.4172 9.73466 48.7615 TIMING: 467320 CPU: 1413.62, 0.00292908/step Wall: 1413.62, 0.00292908/step, 0.0265896 hours remaining, 208.359375 MB of memory in use. ENERGY: 467320 744.4781 2067.5647 1960.4894 122.2451 -206142.1233 17831.9274 116.3759 0.0000 34256.2892 -149042.7535 299.1687 -183299.0427 -148943.1726 299.5123 -119.0954 -88.1282 557859.8813 2.7327 2.6167 PRESSURE: 467360 92.5813 -168.474 -278.98 -113.053 -368.886 106.235 -154.764 71.7658 197.161 GPRESSURE: 467360 154.376 -136.123 -362.055 -75.718 -376.219 26.0157 -127.442 74.2808 245.177 PRESSAVG: 467360 37.8141 -100.122 -153.785 -62.0338 -123.709 41.8929 5.62623 68.8655 106.527 GPRESSAVG: 467360 29.6934 -104.994 -152.698 -53.2907 -120.916 31.8307 -3.54877 75.0569 112.567 TIMING: 467360 CPU: 1413.74, 0.00294127/step Wall: 1413.74, 0.00294127/step, 0.0266675 hours remaining, 208.359375 MB of memory in use. ENERGY: 467360 736.8934 2072.8556 1992.3716 112.9769 -206153.7173 17868.6643 115.8164 0.0000 34181.5585 -149072.5806 298.5161 -183254.1391 -148973.7349 299.6254 -26.3812 7.7779 557732.9543 6.8771 7.1148 PRESSURE: 467400 4.0584 279.21 48.044 269.567 229.726 169.546 76.1475 80.802 313.473 GPRESSURE: 467400 43.3236 265.084 46.249 213.282 267.66 126.427 68.9661 134.615 328.05 PRESSAVG: 467400 -75.2687 56.9844 -188.165 77.4853 -127.836 109.522 -114.258 41.4686 233.988 GPRESSAVG: 467400 -68.8039 63.7567 -180.999 78.3942 -128.039 109.311 -114.794 42.4461 227.777 TIMING: 467400 CPU: 1413.86, 0.00289449/step Wall: 1413.86, 0.00289449/step, 0.0262112 hours remaining, 208.359375 MB of memory in use. ENERGY: 467400 767.4133 2078.0654 2000.0748 114.1973 -206575.9408 18257.6067 122.0668 0.0000 34198.5390 -149037.9776 298.6643 -183236.5165 -148941.4080 299.1109 182.4192 213.0112 557134.5397 10.2944 10.3115 PRESSURE: 467440 -38.8368 187.775 -52.8569 123.417 62.2623 -5.24101 -23.8164 2.16906 -40.1067 GPRESSURE: 467440 -30.551 191.011 -70.3472 93.6021 78.2858 18.7303 -42.9841 -76.875 24.8558 PRESSAVG: 467440 -82.093 99.3577 23.0386 54.2774 83.8046 15.197 41.4095 -45.1955 148.963 GPRESSAVG: 467440 -84.3721 99.6135 23.9851 52.3175 87.4157 23.6778 40.8429 -56.6502 147.362 TIMING: 467440 CPU: 1413.97, 0.00289621/step Wall: 1413.97, 0.0028962/step, 0.0261946 hours remaining, 208.359375 MB of memory in use. ENERGY: 467440 730.0634 2078.3372 1980.3722 115.6112 -206045.1578 17699.5944 122.0781 0.0000 34263.7356 -149055.3659 299.2337 -183319.1015 -148968.5233 298.4709 -5.5604 24.1969 557127.9153 50.2249 50.1350 PRESSURE: 467480 -143.819 83.7468 -159.206 -3.19509 -52.2866 64.0848 -112.934 141.859 -278.704 GPRESSURE: 467480 -98.9742 115.133 -163.044 -17.9397 -45.7705 160.917 -154.343 101.74 -229.768 PRESSAVG: 467480 -49.7501 152.091 -123.842 72.2052 -119.27 48.9065 -81.1731 108.373 -1.65381 GPRESSAVG: 467480 -49.0055 161.098 -126.725 67.5605 -116.76 44.7434 -79.0902 115.144 -3.95283 TIMING: 467480 CPU: 1414.09, 0.00292316/step Wall: 1414.09, 0.00292317/step, 0.0264059 hours remaining, 208.359375 MB of memory in use. ENERGY: 467480 731.7628 2107.5700 1961.5677 123.3366 -205883.2895 17571.7909 115.3675 0.0000 34277.6620 -148994.2319 299.3553 -183271.8939 -148893.8314 299.2422 -158.2696 -124.8376 557409.4946 -56.8912 -56.5729 PRESSURE: 467520 59.3551 105.462 133.47 71.1058 -123.008 9.02455 124.827 11.1256 -146.053 GPRESSURE: 467520 93.0518 126.005 133.999 46.2753 -135.867 25.1788 114.261 -80.9525 -87.3342 PRESSAVG: 467520 78.1281 62.1531 -10.9266 8.13979 50.4478 -88.5932 6.2663 -44.0404 -47.3969 GPRESSAVG: 467520 80.2464 52.4469 -19.7511 8.52622 45.4931 -91.9049 11.3008 -39.0548 -44.7821 TIMING: 467520 CPU: 1414.21, 0.00292438/step Wall: 1414.21, 0.00292438/step, 0.0263844 hours remaining, 208.359375 MB of memory in use. ENERGY: 467520 751.2320 2059.5507 1953.5421 126.9811 -205961.6558 17651.3680 119.3646 0.0000 34373.1790 -148926.4384 300.1895 -183299.6174 -148832.2593 300.1870 -69.9020 -43.3830 556790.2936 27.0596 26.9858 PRESSURE: 467560 144.797 -1.77477 -3.15161 -31.9386 -38.1544 -89.0007 -11.736 -102.456 -81.1179 GPRESSURE: 467560 220.375 0.32339 -101.55 -26.2665 -35.4125 -78.0661 55.5118 -155.335 -75.672 PRESSAVG: 467560 111.752 4.95718 28.3275 -25.6763 39.0563 60.0307 19.5799 56.2736 -145.709 GPRESSAVG: 467560 112.629 7.20693 30.3497 -25.5937 33.7882 60.6393 16.664 61.6823 -141.858 TIMING: 467560 CPU: 1414.32, 0.00292839/step Wall: 1414.32, 0.00292839/step, 0.026388 hours remaining, 208.359375 MB of memory in use. ENERGY: 467560 737.1956 2095.9019 1981.8492 114.4235 -206290.9698 17920.3802 131.6090 0.0000 34381.6181 -148927.9925 300.2632 -183309.6105 -148830.2564 300.3214 8.5081 36.4302 556520.4869 1.6997 1.5199 PRESSURE: 467600 77.9255 67.8439 156.911 66.2922 -55.0138 -104.326 131.87 -235.034 -22.9404 GPRESSURE: 467600 109.673 45.5624 153.994 56.2984 -34.1926 -98.4614 135.976 -192.69 16.7059 PRESSAVG: 467600 116.687 29.138 77.2894 7.12436 0.878898 6.46007 59.9632 -51.7551 -80.8564 GPRESSAVG: 467600 116.267 21.9699 80.126 6.04003 1.96334 8.85895 67.204 -47.5024 -80.7187 TIMING: 467600 CPU: 1414.44, 0.00292711/step Wall: 1414.44, 0.00292711/step, 0.026344 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 467600 756.4619 2053.6468 2005.7962 114.4232 -206026.2229 17714.5015 104.3524 0.0000 34369.5367 -148907.5040 300.1577 -183277.0407 -148811.8158 300.1318 -0.0096 30.7288 556562.5541 12.2365 12.5038 PRESSURE: 467640 -281.414 -8.34396 -270.571 10.8449 -149.255 11.9996 -220.319 -140.336 11.4736 GPRESSURE: 467640 -251.876 23.1981 -246.41 -51.7992 -120.457 -10.4878 -333.411 -176.676 40.582 PRESSAVG: 467640 -76.7267 -2.38459 -44.7112 8.83477 63.7786 47.781 -41.1962 -119.08 -34.9173 GPRESSAVG: 467640 -75.6967 -6.76758 -41.2281 16.3979 67.01 46.3546 -58.0193 -132.264 -39.3789 TIMING: 467640 CPU: 1414.56, 0.00290378/step Wall: 1414.56, 0.00290378/step, 0.0261018 hours remaining, 208.359375 MB of memory in use. ENERGY: 467640 718.8147 2135.1664 2010.6707 105.4353 -205729.4985 17335.6507 106.8987 0.0000 34447.8194 -148869.0426 300.8414 -183316.8620 -148769.0986 299.8384 -139.7317 -110.5835 557237.0689 -15.9551 -16.0218 PRESSURE: 467680 -97.2871 44.1562 132.624 54.1967 66.8861 66.8803 62.2957 -45.6118 -166.691 GPRESSURE: 467680 -71.3904 -15.0542 102.927 116.276 82.3261 56.8373 119.235 -75.9244 -110.056 PRESSAVG: 467680 35.3623 -87.4412 0.168517 -65.209 -17.2423 40.17 -13.3161 -95.4372 12.1274 GPRESSAVG: 467680 28.6928 -76.1549 -2.78609 -76.624 -18.6953 34.7676 -4.17328 -94.7518 20.8249 TIMING: 467680 CPU: 1414.67, 0.0029317/step Wall: 1414.67, 0.0029317/step, 0.0263201 hours remaining, 208.359375 MB of memory in use. ENERGY: 467680 724.3069 2116.7962 2017.3251 121.1392 -205939.9858 17590.4346 123.0543 0.0000 34348.4432 -148898.4862 299.9735 -183246.9295 -148808.7836 300.5963 -65.6972 -33.0400 556748.6636 10.0825 10.2741 PRESSURE: 467720 -193.169 120.381 127.474 90.945 -24.9782 -21.4424 41.0367 120.644 -106.958 GPRESSURE: 467720 -151.612 -35.3342 164.311 131.735 58.1879 -23.2032 -30.0981 76.0999 -123.096 PRESSAVG: 467720 -111.205 -34.316 86.726 -45.2655 18.3275 10.4306 11.4437 25.8594 65.299 GPRESSAVG: 467720 -109.598 -44.5943 93.6238 -30.0805 19.3058 15.4403 6.61465 25.9728 63.4802 TIMING: 467720 CPU: 1414.79, 0.00291821/step Wall: 1414.79, 0.00291821/step, 0.0261666 hours remaining, 208.359375 MB of memory in use. ENERGY: 467720 749.7564 2061.9931 2015.4092 128.3168 -206035.0611 17682.4367 119.0366 0.0000 34291.2764 -148986.8360 299.4742 -183278.1123 -148885.6646 299.3355 -108.3683 -72.1731 555883.3367 -9.1927 -8.9373 PRESSURE: 467760 -306.183 139.13 23.976 29.9413 -104.282 -69.4026 50.2831 157.884 -89.1175 GPRESSURE: 467760 -258.386 127.141 38.3595 81.5889 -75.6015 -115.351 91.6451 171.251 -53.2218 PRESSAVG: 467760 -40.0971 157.806 93.0371 76.4263 181.257 -64.4463 65.6149 132.847 39.4919 GPRESSAVG: 467760 -34.6789 166.245 87.4753 64.7645 179.686 -62.7525 64.4148 124.263 35.8092 TIMING: 467760 CPU: 1414.91, 0.00291161/step Wall: 1414.91, 0.00291161/step, 0.0260751 hours remaining, 208.359375 MB of memory in use. ENERGY: 467760 749.5819 2040.5242 1994.6892 118.0340 -205920.4788 17656.9113 118.6811 0.0000 34190.4698 -149051.5873 298.5939 -183242.0571 -148946.1083 298.6632 -166.5275 -129.0699 556504.4089 60.2173 60.2720 PRESSURE: 467800 -223.228 110.011 -25.3947 3.19025 -88.0284 96.6538 15.432 291.473 -326.625 GPRESSURE: 467800 -174.756 44.299 -6.1209 84.2821 -76.3914 59.6104 19.3064 291.779 -285.044 PRESSAVG: 467800 86.5663 61.467 -86.096 -48.2643 125.92 -39.1557 -51.4425 182.914 -208.708 GPRESSAVG: 467800 90.865 63.8782 -92.2471 -45.9055 121.829 -44.7162 -41.9575 186.952 -208.06 TIMING: 467800 CPU: 1415.02, 0.00288246/step Wall: 1415.02, 0.00288245/step, 0.0257819 hours remaining, 208.359375 MB of memory in use. ENERGY: 467800 757.3623 2091.6956 1998.9699 113.3397 -206087.7579 17584.9675 116.0448 0.0000 34468.2321 -148957.1460 301.0196 -183425.3781 -148855.4423 299.8056 -212.6272 -178.7304 556683.0929 1.2594 1.5448 PRESSURE: 467840 -132.268 70.6252 -73.712 20.2278 -93.5452 -136.264 7.24265 -83.161 67.7673 GPRESSURE: 467840 -61.9831 28.5946 5.92278 160.843 -123.005 -102.3 -14.7801 -16.1597 118.954 PRESSAVG: 467840 -102.147 30.926 -92.6893 -44.1364 15.6649 -26.8004 -20.1111 93.8373 31.1983 GPRESSAVG: 467840 -103.654 31.9625 -89.5069 -38.3998 20.8971 -28.4191 -18.4685 104.831 26.8124 TIMING: 467840 CPU: 1415.14, 0.00290531/step Wall: 1415.14, 0.00290531/step, 0.0259541 hours remaining, 208.359375 MB of memory in use. ENERGY: 467840 730.7063 2070.5468 1995.4688 115.8060 -205906.2720 17686.2216 114.2526 0.0000 34263.6513 -148929.6186 299.2330 -183193.2698 -148835.5309 299.4623 -52.6818 -22.0115 556763.7073 -18.4278 -18.6481 PRESSURE: 467880 14.4067 -116.941 -74.7075 -128.77 145.432 31.6284 51.7917 35.4698 190.336 GPRESSURE: 467880 47.8495 -124.918 12.0354 -111.793 231.217 73.2937 54.5766 36.7093 167.014 PRESSAVG: 467880 60.0191 13.0822 -27.9211 -9.47216 -78.8115 -28.8887 72.4855 -2.75601 90.9749 GPRESSAVG: 467880 56.5197 5.68935 -19.9551 -17.3553 -73.571 -22.1566 63.4802 -11.8841 90.7842 TIMING: 467880 CPU: 1415.26, 0.00292161/step Wall: 1415.26, 0.00292161/step, 0.0260673 hours remaining, 208.359375 MB of memory in use. ENERGY: 467880 734.0464 2071.8778 1996.3595 107.5732 -206268.9222 18055.8394 114.0273 0.0000 34279.9999 -148909.1986 299.3758 -183189.1986 -148815.9896 300.5330 116.7250 148.6933 555724.1443 24.0608 24.5777 PRESSURE: 467920 -434.199 -78.1019 35.6794 -47.837 -245.68 -87.4841 166.8 -68.2683 128.101 GPRESSURE: 467920 -356.276 4.16532 9.40376 -85.0829 -241.33 -92.1961 141.171 -32.3457 148.624 PRESSAVG: 467920 -28.2528 -44.7981 -48.4903 -43.4148 30.4196 -43.4416 90.4798 -36.0223 67.2914 GPRESSAVG: 467920 -25.3129 -36.6309 -61.9195 -33.7699 27.4189 -44.2376 89.9805 -32.178 66.2246 TIMING: 467920 CPU: 1415.37, 0.00291698/step Wall: 1415.37, 0.00291698/step, 0.0259936 hours remaining, 208.359375 MB of memory in use. ENERGY: 467920 722.5313 2055.4847 1988.2199 111.4289 -205849.8904 17562.9669 118.1928 0.0000 34420.1162 -148870.9498 300.5994 -183291.0660 -148770.5148 299.9528 -183.9258 -149.6606 556765.6315 23.1527 22.7769 PRESSURE: 467960 206.17 -50.7356 -61.6122 -22.2296 -132.388 -63.8957 -52.1688 -91.1941 280.334 GPRESSURE: 467960 253.127 -23.7075 -0.0629089 28.4148 -46.1271 -0.596293 81.6063 -133.956 255.88 PRESSAVG: 467960 115.409 20.7708 20.1788 52.6435 -134.623 -19.372 101.508 -16.1465 87.9455 GPRESSAVG: 467960 111.183 13.856 20.69 47.8887 -136.347 -17.633 115.025 -19.538 94.1276 TIMING: 467960 CPU: 1415.49, 0.0029127/step Wall: 1415.49, 0.0029127/step, 0.025923 hours remaining, 208.359375 MB of memory in use. ENERGY: 467960 743.8199 2064.7146 1988.5471 115.3471 -206724.4901 18139.5166 110.9039 0.0000 34755.1648 -148806.4764 303.5255 -183561.6411 -148717.7052 301.4868 118.0385 154.2931 555230.7901 22.9106 22.9877 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 468000 WRITING COORDINATES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 468000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 468000 -30.8132 43.3506 81.5234 79.191 20.1947 83.3626 -6.69681 106.712 -150.7 GPRESSURE: 468000 34.4796 9.15196 50.151 168.053 42.1727 110.24 6.31014 37.7473 -146.442 PRESSAVG: 468000 106.27 26.3737 184.883 55.3455 -71.1437 60.6544 123.528 43.1798 -38.2466 GPRESSAVG: 468000 107.682 26.7888 185.614 59.7775 -65.9257 62.4849 115.374 32.2881 -45.2759 TIMING: 468000 CPU: 1415.79, 0.0075645/step Wall: 1415.79, 0.00756449/step, 0.0672399 hours remaining, 208.359375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 468000 685.6920 2027.0272 1981.8089 112.2291 -205892.0574 17705.7843 115.8378 0.0000 34500.0373 -148763.6408 301.2974 -183263.6780 -148657.3949 301.3949 -53.7730 -23.2633 556818.6543 -1.0402 -1.1733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 468000 PRESSURE: 468040 -334.18 -49.9404 279.119 6.52684 -219.724 20.142 181.538 62.5296 -527.176 GPRESSURE: 468040 -296.109 14.0031 238.566 4.74016 -202.125 21.8601 198.932 -48.8066 -492.25 PRESSAVG: 468040 60.3401 70.8443 219.644 126.4 4.00244 69.7877 113.391 122.886 -53.4475 GPRESSAVG: 468040 52.822 70.9902 221.079 118.532 1.51573 64.1917 115.675 144.623 -43.1852 TIMING: 468040 CPU: 1415.96, 0.00411425/step Wall: 1415.96, 0.00411426/step, 0.0365255 hours remaining, 208.359375 MB of memory in use. ENERGY: 468040 743.9194 2088.5794 1957.4102 132.2700 -205462.2253 17362.5249 118.7202 0.0000 34279.7170 -148779.0841 299.3733 -183058.8011 -148686.8158 300.9442 -360.3600 -330.1612 558142.3630 3.6317 3.7175 PRESSURE: 468080 -125.813 -68.9813 82.6116 -53.7618 -138.849 95.2982 -33.9812 149.827 -406.33 GPRESSURE: 468080 -88.661 -82.0599 30.9938 -76.3037 -87.538 78.3105 49.1781 132.773 -382.015 PRESSAVG: 468080 -115.408 -89.206 23.3688 -62.0645 68.6796 33.1012 -74.0356 77.1805 -27.2721 GPRESSAVG: 468080 -107.253 -85.3812 15.7955 -57.695 67.6004 35.8415 -66.3309 60.9297 -34.3012 TIMING: 468080 CPU: 1416.07, 0.00290551/step Wall: 1416.07, 0.00290551/step, 0.0257622 hours remaining, 208.359375 MB of memory in use. ENERGY: 468080 748.5408 2062.7205 1990.1035 118.7714 -205774.1824 17485.0486 122.3974 0.0000 34460.4372 -148786.1629 300.9516 -183246.6001 -148691.7613 300.6565 -223.6639 -186.0712 557446.9921 -24.6668 -24.6511 PRESSURE: 468120 -165.283 -70.6783 317.432 -86.6731 322.198 47.2476 184.755 147.97 -82.0019 GPRESSURE: 468120 -122.015 -6.93003 347.795 -81.3762 303.057 64.3159 162.597 105.433 -11.0419 PRESSAVG: 468120 7.08731 -87.3073 227.439 -92.7513 67.1436 15.5998 102.971 96.1048 -93.4191 GPRESSAVG: 468120 4.92472 -88.0495 236.997 -91.6668 65.8236 13.9732 96.0153 106.386 -90.6669 TIMING: 468120 CPU: 1416.19, 0.0029248/step Wall: 1416.19, 0.0029248/step, 0.0259007 hours remaining, 208.359375 MB of memory in use. ENERGY: 468120 720.5499 2097.7911 1967.4658 108.3843 -206090.2344 17879.5810 123.4231 0.0000 34347.3270 -148845.7124 299.9637 -183193.0394 -148749.3812 300.5028 24.9713 56.6666 557088.7570 -6.3961 -6.6395 PRESSURE: 468160 -297.409 176.147 30.2101 184.681 -135.715 -2.13929 -116.05 98.978 -18.4874 GPRESSURE: 468160 -173.545 80.5761 -30.3927 179 -130.734 -82.186 -90.856 99.0674 -69.4435 PRESSAVG: 468160 -57.6746 -96.4839 56.1523 -97.8602 151.613 -37.1124 -95.1561 73.286 -2.49974 GPRESSAVG: 468160 -52.2289 -101.754 56.27 -108.813 145.15 -22.5794 -97.0863 63.1803 -1.97463 TIMING: 468160 CPU: 1416.31, 0.00291184/step Wall: 1416.31, 0.00291184/step, 0.0257536 hours remaining, 208.359375 MB of memory in use. ENERGY: 468160 744.6933 2029.9430 1982.7409 116.6860 -205811.3997 17467.0082 114.8987 0.0000 34515.3381 -148840.0916 301.4310 -183355.4298 -148739.6276 300.8603 -150.5371 -124.5740 556646.0377 30.4797 30.3156 PRESSURE: 468200 155.692 39.7336 -61.0263 52.9687 121.68 31.1889 -122.033 48.6047 -71.7389 GPRESSURE: 468200 101.715 16.2022 -93.5226 50.9571 162.687 31.8825 -99.4596 97.9907 53.5405 PRESSAVG: 468200 -91.6115 -2.48047 90.1452 -1.37806 150.228 12.9624 -9.58641 81.1 65.1505 GPRESSAVG: 468200 -94.5225 -7.49085 88.6279 9.18996 158.457 11.252 -7.38447 84.989 60.0046 TIMING: 468200 CPU: 1416.42, 0.00288618/step Wall: 1416.42, 0.00288618/step, 0.0254946 hours remaining, 208.359375 MB of memory in use. ENERGY: 468200 719.1114 2046.0667 1968.7132 113.6699 -205875.5344 17725.1746 119.1957 0.0000 34338.5286 -148845.0743 299.8869 -183183.6029 -148746.3063 300.7881 68.5445 105.9809 556547.8023 41.2557 41.3132 PRESSURE: 468240 156.669 63.6858 -258.012 85.6172 32.0975 167.818 -255.142 36.6232 -11.354 GPRESSURE: 468240 211.843 5.85412 -197.349 69.9535 65.214 26.0417 -300.893 74.265 -3.16729 PRESSAVG: 468240 21.633 -49.5006 -63.2925 -28.2162 -31.0884 93.6178 -94.4995 44.8434 -87.9297 GPRESSAVG: 468240 20.329 -39.577 -77.067 -30.883 -24.8033 75.7043 -91.5664 44.0616 -90.7041 TIMING: 468240 CPU: 1416.54, 0.00287933/step Wall: 1416.54, 0.00287933/step, 0.0254021 hours remaining, 208.359375 MB of memory in use. ENERGY: 468240 751.6748 2045.0598 1982.3294 112.8443 -206150.1479 17884.9509 116.7324 0.0000 34397.2705 -148859.2858 300.3999 -183256.5564 -148757.6201 299.9585 59.1374 91.2966 556390.6599 -32.4617 -31.7262 PRESSURE: 468280 98.6859 45.0139 -27.7663 68.7646 -116.986 121.781 128.947 -19.1893 -51.7805 GPRESSURE: 468280 72.0726 37.0019 17.4698 109.642 -44.0816 139.059 127.193 -10.659 2.3149 PRESSAVG: 468280 45.1456 -8.72748 -92.3475 4.74707 33.0956 127.235 -3.49863 -7.80638 -167.19 GPRESSAVG: 468280 46.5668 -19.6077 -83.4911 8.26804 24.5456 129.877 -7.44887 -6.10424 -161.427 TIMING: 468280 CPU: 1416.65, 0.00294375/step Wall: 1416.65, 0.00294375/step, 0.0259377 hours remaining, 208.359375 MB of memory in use. ENERGY: 468280 783.5785 2042.9812 2007.5660 115.2037 -206222.1969 17887.1028 113.4047 0.0000 34517.5312 -148754.8289 301.4502 -183272.3601 -148658.9216 300.7525 -23.3603 10.1019 556652.6760 -29.6496 -30.1050 LDB: ============= START OF LOAD BALANCING ============== 1420.06 LDB: ============== END OF LOAD BALANCING =============== 1420.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1420.07 PRESSURE: 468320 -123.181 -42.9489 -231.056 -7.33179 340.181 218.522 -93.7693 147.522 54.4862 GPRESSURE: 468320 -121.465 -30.8444 -145.82 -29.606 397.906 161.99 -84.6974 117.476 100.509 PRESSAVG: 468320 -75.0035 -7.78862 -147.573 23.3346 -5.05696 160.565 3.12802 30.2446 79.246 GPRESSAVG: 468320 -75.2372 -4.18459 -149.552 27.7435 -5.1909 160.241 5.48313 34.7244 79.985 TIMING: 468320 CPU: 1416.77, 0.002968/step Wall: 1416.77, 0.002968/step, 0.0261184 hours remaining, 208.621094 MB of memory in use. ENERGY: 468320 760.8270 2044.4646 1988.8724 117.7329 -206390.9328 17949.8959 120.0935 0.0000 34630.7042 -148778.3423 302.4386 -183409.0466 -148689.8462 300.9089 90.4954 125.6497 556387.1289 -0.2715 -0.1477 PRESSURE: 468360 225.977 -4.25403 -57.7554 42.1479 182.651 -40.6539 64.4053 54.7553 29.4726 GPRESSURE: 468360 241.469 43.9241 -30.0872 36.831 158.53 -14.8963 50.6181 154.747 129.007 PRESSAVG: 468360 77.2978 -40.3232 -13.2728 11.5621 -33.2687 16.4136 121.051 42.2217 48.6685 GPRESSAVG: 468360 80.043 -34.5429 -2.18578 7.05554 -30.5312 10.4524 111.6 47.2414 43.0011 TIMING: 468360 CPU: 1416.89, 0.00297955/step Wall: 1416.89, 0.00297955/step, 0.0261869 hours remaining, 208.824219 MB of memory in use. ENERGY: 468360 719.0300 2092.3509 1989.2545 119.0873 -206513.9912 18157.1446 119.9893 0.0000 34568.6765 -148748.4580 301.8969 -183317.1346 -148649.5579 301.4246 146.0335 176.3353 556836.4282 30.8992 30.8376 LDB: ============= START OF LOAD BALANCING ============== 1420.36 LDB: Largest compute 4827 load 0.028695 is 24.4% of average load 0.117835 LDB: Average compute 0.001720 is 1.5% of average load 0.117835 LDB: TIME 1420.36 LOAD: AVG 0.117835 MAX 0.159747 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 1420.36 LOAD: AVG 0.117835 MAX 0.159747 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.887 MB LDB: TIME 1420.36 LOAD: AVG 0.117835 MAX 0.159747 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1420.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1420.37 PRESSURE: 468400 271.483 -17.2358 -16.0847 6.66034 62.6716 19.9852 91.548 180.272 30.0553 GPRESSURE: 468400 324.403 -26.523 -55.8414 17.6765 100.315 -43.4058 125.233 194.696 46.1632 PRESSAVG: 468400 10.0623 -98.2915 -75.2846 -57.1028 -13.9436 -39.5406 33.7901 92.3682 78.643 GPRESSAVG: 468400 8.35096 -104.613 -81.2325 -56.4317 -14.6514 -26.8101 37.0587 87.6085 82.6593 TIMING: 468400 CPU: 1417.02, 0.00317436/step Wall: 1417.02, 0.00317436/step, 0.0278638 hours remaining, 209.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 468400 703.8538 2037.1718 1978.7779 114.3869 -206251.7940 18037.7533 118.1185 0.0000 34460.6066 -148801.1252 300.9530 -183261.7318 -148701.0490 300.4840 121.4033 156.9603 557849.7916 24.9206 25.4529 PRESSURE: 468440 24.2367 -84.9414 -92.7902 -39.1626 -11.9693 15.6113 -28.7749 135.573 69.9025 GPRESSURE: 468440 59.3541 -93.5529 -106.904 35.8541 16.0984 -23.6068 -56.2132 118.808 117.308 PRESSAVG: 468440 81.5217 -137.146 -67.6252 -104.589 52.7869 -75.5128 9.12963 75.1719 -113.49 GPRESSAVG: 468440 79.2778 -129.904 -62.6808 -103.645 54.3592 -87.5041 3.6011 69.5874 -111.289 TIMING: 468440 CPU: 1417.14, 0.00293146/step Wall: 1417.14, 0.00293146/step, 0.0256991 hours remaining, 209.679688 MB of memory in use. ENERGY: 468440 747.3520 2083.5966 1996.5929 100.9306 -205741.3138 17796.4207 116.9603 0.0000 34180.7785 -148718.6820 298.5092 -182899.4605 -148616.2294 300.3214 27.3900 64.2534 557747.3500 6.9394 7.4493 PRESSURE: 468480 -38.4471 -19.3927 -123.559 45.4278 -414.174 4.82113 -100.692 42.4395 -277.132 GPRESSURE: 468480 19.0893 17.5341 -210.246 -2.23355 -343.31 -15.9616 -70.1798 -15.4575 -285.45 PRESSAVG: 468480 21.3719 -25.8601 -157.604 35.0395 -18.2199 -77.4437 -109.108 4.75541 -38.845 GPRESSAVG: 468480 20.9998 -16.1229 -151.536 17.4939 -14.7905 -71.4917 -107.018 -1.24029 -40.9779 TIMING: 468480 CPU: 1417.25, 0.00294159/step Wall: 1417.25, 0.00294159/step, 0.0257552 hours remaining, 209.679688 MB of memory in use. ENERGY: 468480 721.8721 2074.1717 1972.9319 120.2410 -205434.3605 17317.4247 113.3473 0.0000 34499.0994 -148615.2724 301.2892 -183114.3718 -148510.4322 300.4949 -243.2511 -203.2235 558088.5139 -11.8977 -11.5895 PRESSURE: 468520 -117.18 -125.725 13.4175 -84.339 88.5447 -55.6249 -23.5093 -125.89 -349.96 GPRESSURE: 468520 -69.9378 -133.193 -21.6944 -50.6428 58.679 -24.5421 0.69696 -85.9386 -263.649 PRESSAVG: 468520 36.6511 -127.897 -45.1932 -66.872 11.0826 50.1314 -66.9581 31.7622 -68.834 GPRESSAVG: 468520 35.2519 -136.591 -62.1981 -58.6864 8.28144 51.7662 -57.9158 29.852 -65.0649 TIMING: 468520 CPU: 1417.37, 0.00291363/step Wall: 1417.37, 0.00291362/step, 0.025478 hours remaining, 209.679688 MB of memory in use. ENERGY: 468520 777.2007 2083.1085 1969.3776 118.2935 -205788.8878 17665.0965 113.0938 0.0000 34443.5152 -148619.2020 300.8038 -183062.7172 -148521.1517 300.9349 -126.1984 -91.6358 557206.8669 -7.0334 -7.1772 PRESSURE: 468560 -145.461 121.977 -144.463 136.139 78.9519 181.003 -184.994 -62.28 -206.983 GPRESSURE: 468560 -99.1932 172.298 -113.715 107.523 91.8227 189.651 -159.971 13.7083 -164.89 PRESSAVG: 468560 6.58382 14.0822 6.4011 48.2337 153.772 34.0315 -29.4659 -130.788 -131.575 GPRESSAVG: 468560 13.731 10.4747 10.9821 48.6078 152.937 31.5494 -29.1167 -121.895 -136.791 TIMING: 468560 CPU: 1417.49, 0.00294559/step Wall: 1417.49, 0.00294559/step, 0.0257249 hours remaining, 209.679688 MB of memory in use. ENERGY: 468560 717.7906 2009.1725 1983.3163 114.7223 -205953.8756 17718.6708 120.9724 0.0000 34641.4700 -148647.7607 302.5326 -183289.2307 -148543.7837 301.4520 -91.1641 -57.4203 558063.6500 9.5937 9.9588 PRESSURE: 468600 -290.411 -62.1026 10.9846 -27.204 80.0308 236.67 -124.077 -115.799 -274.693 GPRESSURE: 468600 -291.287 -113.201 64.9122 -48.7223 91.132 167.763 -90.1653 -116.882 -182.533 PRESSAVG: 468600 -15.3661 10.2171 -40.3247 30.5707 201.244 192.553 -122.352 -124.263 -142.888 GPRESSAVG: 468600 -20.2582 5.34233 -35.7494 38.6226 202.66 196.389 -123.853 -124.375 -138.144 TIMING: 468600 CPU: 1417.61, 0.00301186/step Wall: 1417.61, 0.00301186/step, 0.0262701 hours remaining, 209.679688 MB of memory in use. ENERGY: 468600 784.4903 2052.8470 1990.4014 116.3827 -205721.3280 17683.3315 124.8917 0.0000 34388.8587 -148580.1247 300.3265 -182968.9834 -148478.8886 300.6900 -161.6911 -127.5627 558326.2641 14.3297 14.7527 PRESSURE: 468640 -115.428 -79.8994 -22.626 -39.4831 101.541 204.223 -168.577 -31.0725 -99.957 GPRESSURE: 468640 -111.647 -115.76 21.3064 -58.1897 167.631 295.636 -254.799 -55.8835 -58.8199 PRESSAVG: 468640 -111.984 -73.5826 124.785 -44.7509 92.5922 153.666 -23.4646 -144.635 -65.8821 GPRESSAVG: 468640 -108.716 -80.6598 121.033 -40.7771 95.8476 153.842 -27.2605 -145.835 -73.6368 TIMING: 468640 CPU: 1417.73, 0.00300471/step Wall: 1417.73, 0.00300471/step, 0.0261744 hours remaining, 209.679688 MB of memory in use. ENERGY: 468640 688.1005 2051.1766 2013.3047 108.9026 -205592.7036 17537.3962 113.9103 0.0000 34421.6494 -148658.2632 300.6128 -183079.9127 -148561.7018 300.5776 -37.9480 -0.9451 557854.8249 -28.4245 -28.8350 PRESSURE: 468680 1.10959 -116.117 -152.321 -50.3428 143.738 49.476 -168.702 -66.396 8.97785 GPRESSURE: 468680 64.9157 -97.6116 -170.6 -78.7014 152.569 138.177 -117.433 6.15629 30.8882 PRESSAVG: 468680 -88.83 -0.9216 -51.5938 57.4491 130.784 208.759 -133.861 41.9978 4.75706 GPRESSAVG: 468680 -92.1977 7.97708 -50.931 45.7105 129.827 206.353 -126.898 41.9095 9.13875 TIMING: 468680 CPU: 1417.85, 0.00293478/step Wall: 1417.85, 0.00293478/step, 0.0255326 hours remaining, 209.679688 MB of memory in use. ENERGY: 468680 743.7958 2079.0813 1956.4973 103.4079 -205851.4143 17756.4155 110.9544 0.0000 34501.4582 -148599.8040 301.3098 -183101.2622 -148501.4404 300.4544 51.2752 82.7909 557430.3197 15.5703 15.5893 PRESSURE: 468720 82.3363 -6.13774 -115.844 26.2049 326.294 -21.3331 -62.4434 -47.7682 129.19 GPRESSURE: 468720 116.477 34.3328 -96.844 40.9294 347.793 8.82958 -111.166 -51.1592 167.201 PRESSAVG: 468720 -6.61667 -139.003 -42.475 -89.3858 34.6291 180.945 -26.79 117.595 93.1712 GPRESSAVG: 468720 -6.29006 -144.433 -38.7781 -79.9592 34.7789 178.324 -29.7363 120.776 91.8887 TIMING: 468720 CPU: 1417.97, 0.00296827/step Wall: 1417.97, 0.00296827/step, 0.025791 hours remaining, 209.679688 MB of memory in use. ENERGY: 468720 701.3153 2009.8588 1973.4161 104.6170 -206142.8526 17923.8744 117.3170 0.0000 34687.8824 -148624.5717 302.9379 -183312.4540 -148525.6232 300.9395 179.2735 210.4903 556474.6157 40.3946 40.1259 PRESSURE: 468760 -159.848 86.3835 -47.938 49.3494 252.273 -36.3731 36.3275 109.138 93.6522 GPRESSURE: 468760 -120.161 141.595 -121.623 36.3796 306.036 10.0082 112.712 119.463 97.38 PRESSAVG: 468760 -139.848 47.9951 -48.434 48.7728 227.994 127.211 26.1596 170.216 -30.9515 GPRESSAVG: 468760 -134.819 58.2979 -52.0123 38.7821 219.87 132.495 28.0753 160.889 -26.6731 TIMING: 468760 CPU: 1418.08, 0.00296575/step Wall: 1418.08, 0.00296575/step, 0.0257361 hours remaining, 209.679688 MB of memory in use. ENERGY: 468760 765.3153 2105.5488 1964.7117 113.8258 -205939.6898 17787.2450 116.3122 0.0000 34423.7489 -148662.9822 300.6312 -183086.7311 -148564.2531 300.7059 62.0258 94.4186 556554.4083 19.0648 19.4592 PRESSURE: 468800 -63.5046 101.207 -2.76217 -8.6776 -42.3297 -171.734 31.6807 71.8305 -454.261 GPRESSURE: 468800 -85.3347 146.697 33.1348 -56.2781 3.08836 -215.362 44.6979 99.7815 -384.818 PRESSAVG: 468800 -160.387 67.5937 30.4119 -5.92868 100.187 -187.053 101.326 17.2971 -69.9427 GPRESSAVG: 468800 -164.68 64.9928 36.1042 -2.7601 102.896 -183.945 94.8113 27.8783 -68.9647 TIMING: 468800 CPU: 1418.2, 0.0029392/step Wall: 1418.2, 0.0029392/step, 0.0254731 hours remaining, 209.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 468800 690.9900 2130.1563 1961.4313 113.6022 -205342.9231 17339.7807 125.0586 0.0000 34377.0414 -148604.8625 300.2233 -182981.9039 -148506.5011 300.7707 -186.6984 -155.6881 557784.4776 -43.3808 -43.5829 PRESSURE: 468840 5.42832 73.9737 -32.7758 -52.8445 -1.92568 2.74179 -18.0293 81.957 -29.9868 GPRESSURE: 468840 34.5953 105.236 -4.04046 -12.4543 40.8741 12.8043 25.9642 71.4452 -12.3766 PRESSAVG: 468840 -25.8777 84.4066 -50.169 -33.4577 102.81 -26.1401 -43.854 151.561 -41.4415 GPRESSAVG: 468840 -25.1453 85.5784 -56.1285 -31.3004 105.144 -39.0386 -40.9431 150.592 -44.3027 TIMING: 468840 CPU: 1418.32, 0.00293302/step Wall: 1418.32, 0.00293302/step, 0.0253869 hours remaining, 209.679688 MB of memory in use. ENERGY: 468840 669.0805 2065.2193 1980.0750 111.9331 -205321.8457 17508.2418 120.6925 0.0000 34181.1313 -148685.4722 298.5123 -182866.6035 -148585.2747 300.1850 -8.8280 21.0309 557887.8689 11.8303 11.8986 PRESSURE: 468880 -177.624 -45.7506 -132.906 -100.053 16.3541 102.317 -145.53 39.2075 -72.5476 GPRESSURE: 468880 -106.737 30.5977 -172.312 -233.636 57.0993 -16.8402 -166.803 45.6788 -82.7167 PRESSAVG: 468880 18.4955 2.95193 40.7161 -87.4842 -43.3636 128.576 48.2711 108.792 43.6322 GPRESSAVG: 468880 19.3055 0.398905 38.815 -99.1454 -42.6464 131.149 43.5766 105.01 41.1848 TIMING: 468880 CPU: 1418.44, 0.00298449/step Wall: 1418.44, 0.00298448/step, 0.0257992 hours remaining, 209.679688 MB of memory in use. ENERGY: 468880 747.4107 2014.4695 1970.0938 104.8920 -205594.6730 17621.6566 115.4124 0.0000 34364.6462 -148656.0918 300.1150 -183020.7379 -148555.8598 299.0846 -77.9390 -44.1183 556935.6991 6.2547 5.9480 PRESSURE: 468920 -93.7251 -95.0678 37.9992 -129.036 21.1551 273.239 -0.617785 136.192 -57.3087 GPRESSURE: 468920 -71.5135 -7.1546 78.3792 -170.438 70.5963 239.874 -58.1711 123.32 -33.8379 PRESSAVG: 468920 -46.1476 -29.662 -28.1819 -67.678 72.289 64.3623 -52.7623 -34.3987 -42.2528 GPRESSAVG: 468920 -49.6389 -35.9485 -23.9747 -54.6242 76.0515 75.0855 -50.7893 -35.6035 -42.8574 TIMING: 468920 CPU: 1418.56, 0.00293219/step Wall: 1418.56, 0.00293218/step, 0.0253145 hours remaining, 209.679688 MB of memory in use. ENERGY: 468920 690.0131 2033.3575 1991.0420 114.8562 -205520.3115 17556.8524 110.4605 0.0000 34429.5337 -148594.1962 300.6817 -183023.7299 -148499.9299 300.4705 -43.2929 -11.5850 557252.3729 -5.3705 -5.4816 PRESSURE: 468960 -237.812 -104.549 26.487 -140.256 -118.905 241.714 -0.0472513 114.959 -253.116 GPRESSURE: 468960 -181.851 -176.671 40.8789 -105.34 -44.1373 286.501 21.282 34.6372 -276.685 PRESSAVG: 468960 -2.12081 -32.8248 40.3745 -69.4225 92.6582 271.212 -7.92519 151.479 -46.058 GPRESSAVG: 468960 -0.823867 -18.8079 46.1152 -74.0007 88.6432 264.001 -8.0842 154.197 -42.7965 TIMING: 468960 CPU: 1418.67, 0.00297795/step Wall: 1418.67, 0.00297795/step, 0.0256765 hours remaining, 209.679688 MB of memory in use. ENERGY: 468960 769.2174 2067.2991 1991.0983 116.7722 -205890.3911 17618.2204 125.7464 0.0000 34519.4457 -148682.5915 301.4669 -183202.0372 -148586.8015 299.6379 -203.2778 -167.5578 556917.5517 14.8265 15.0076 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 469000 WRITING COORDINATES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 469000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 469000 184.067 111.651 7.9132 64.571 48.6809 164.655 30.7617 63.9982 -119.207 GPRESSURE: 469000 263.668 100.679 54.6085 127.162 -4.0467 109.432 14.5658 168.969 -51.3467 PRESSAVG: 469000 34.6023 72.3387 58.0393 35.1559 50.5167 280.691 53.0712 152.874 -92.9092 GPRESSAVG: 469000 34.4225 63.5201 56.5389 40.49 51.6062 275.41 48.868 147.184 -93.7989 TIMING: 469000 CPU: 1418.86, 0.004641/step Wall: 1418.86, 0.004641/step, 0.0399641 hours remaining, 209.679688 MB of memory in use. ENERGY: 469000 718.5730 2066.6025 1957.7798 122.1291 -205845.1123 17863.1571 121.1798 0.0000 34207.2180 -148788.4730 298.7401 -182995.6911 -148698.9336 300.2245 37.8469 69.4248 557013.1170 -2.5968 -2.5901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 469000 PRESSURE: 469040 -237.619 29.8894 -119.343 -0.551258 -171.946 134.139 -99.5543 72.656 -105.729 GPRESSURE: 469040 -191.894 15.8089 -109.376 -21.7921 -117.348 130.611 -28.3623 121.326 -83.7442 PRESSAVG: 469040 45.4392 -29.5101 -31.0074 -63.7466 -45.2159 48.9942 -4.43973 -40.1106 -79.5264 GPRESSAVG: 469040 47.5527 -27.3762 -38.0246 -65.8945 -42.8985 50.6419 10.6471 -35.7273 -83.3438 TIMING: 469040 CPU: 1418.98, 0.00294837/step Wall: 1418.98, 0.00294837/step, 0.0253559 hours remaining, 209.679688 MB of memory in use. ENERGY: 469040 746.3986 2024.8835 1988.9879 105.5865 -205902.2389 17891.0100 120.3431 0.0000 34242.1454 -148782.8839 299.0452 -183025.0293 -148679.7380 299.6610 -171.7646 -130.9955 556946.2541 -26.4344 -26.2298 PRESSURE: 469080 201.24 50.2884 100.936 29.9857 40.3578 60.0648 33.3913 108.537 -129.898 GPRESSURE: 469080 199.99 55.4566 102.685 43.2595 59.276 126.26 46.4131 106.418 -32.4848 PRESSAVG: 469080 52.0155 207.036 3.40395 176.534 -14.827 -18.8868 -18.3038 -37.8929 -80.7429 GPRESSAVG: 469080 49.0763 203.766 10.5857 178.393 -14.2016 -9.66313 -31.0559 -35.0492 -78.9516 TIMING: 469080 CPU: 1419.1, 0.00294083/step Wall: 1419.1, 0.00294083/step, 0.0252585 hours remaining, 209.679688 MB of memory in use. ENERGY: 469080 715.3936 2031.1061 2001.1245 119.0231 -205762.4691 17785.0992 121.1760 0.0000 34168.3051 -148821.2415 298.4003 -182989.5466 -148732.8614 297.7769 37.2331 75.5938 557708.2639 -14.5181 -14.6923 PRESSURE: 469120 -205.515 135.708 -78.834 166.029 -64.2261 -150.839 -105.871 -69.6374 -104.149 GPRESSURE: 469120 -224.824 200.852 -103.221 142.163 32.6859 -78.1822 -118.733 -116.702 -64.626 PRESSAVG: 469120 5.92991 -10.4007 -21.0983 -7.9119 76.2157 -66.9918 -80.9034 13.31 -11.2779 GPRESSAVG: 469120 5.58794 -12.4048 -25.4523 -2.97064 77.4426 -70.5053 -74.1441 9.51801 -12.4272 TIMING: 469120 CPU: 1419.21, 0.00292455/step Wall: 1419.21, 0.00292455/step, 0.0250861 hours remaining, 209.679688 MB of memory in use. ENERGY: 469120 752.5643 2020.4028 1977.7021 113.1425 -205745.2793 17614.3269 125.9901 0.0000 34304.3061 -148836.8445 299.5880 -183141.1506 -148737.8945 298.9856 -124.6302 -85.5879 557718.3336 23.6226 23.5344 PRESSURE: 469160 -69.1563 -234.563 166.019 -173.234 119.813 -68.3307 110.494 40.0574 77.0891 GPRESSURE: 469160 -65.678 -204.973 144.106 -162.859 134.176 -6.91164 25.0455 -36.6498 150.59 PRESSAVG: 469160 -29.8555 -12.2667 60.6697 39.5251 72.4828 -112.404 32.0387 -11.662 -33.6693 GPRESSAVG: 469160 -27.464 -10.3933 55.9907 23.9534 71.1516 -113.383 24.905 -13.6272 -33.9957 TIMING: 469160 CPU: 1419.33, 0.00293201/step Wall: 1419.33, 0.00293201/step, 0.0251176 hours remaining, 209.679688 MB of memory in use. ENERGY: 469160 719.5544 2037.6552 1974.2085 112.5236 -205738.0338 17610.3441 119.4294 0.0000 34326.8236 -148837.4950 299.7847 -183164.3186 -148742.7054 299.3599 42.5819 73.0296 557512.2059 2.9860 3.2306 PRESSURE: 469200 59.4555 -256.992 -168.255 -192.197 170.222 -402.664 -264.395 -227.851 -112.782 GPRESSURE: 469200 67.155 -229.603 -236.458 -234.341 229.492 -368.172 -199.662 -157.858 -69.1338 PRESSAVG: 469200 -62.552 -128.2 32.2753 -65.7979 42.8297 -148.14 -47.8047 6.46065 -32.7689 GPRESSAVG: 469200 -60.9078 -133.033 32.536 -54.1207 37.4848 -149.861 -47.0543 15.6262 -28.0675 TIMING: 469200 CPU: 1419.45, 0.0029243/step Wall: 1419.45, 0.0029243/step, 0.025019 hours remaining, 209.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 469200 716.9197 2019.7425 1965.1467 109.3933 -206014.8608 17837.3984 112.7370 0.0000 34346.2334 -148907.2898 299.9542 -183253.5232 -148805.8663 300.2527 38.9650 75.8377 558207.7673 -17.4971 -17.1635 PRESSURE: 469240 10.084 -182.24 79.4292 -116.608 -44.2459 -243.809 7.2811 -132.041 -431.07 GPRESSURE: 469240 21.6426 -132.925 118.762 -133.295 -63.4249 -153.55 77.9598 -188.451 -336.683 PRESSAVG: 469240 -17.317 -240.503 85.6301 -171.819 -59.5358 -290.251 -15.9778 -147.012 -5.69469 GPRESSAVG: 469240 -14.7649 -230.704 87.4182 -172.386 -59.4263 -282.857 -6.6239 -157.316 -7.34828 TIMING: 469240 CPU: 1419.56, 0.00291225/step Wall: 1419.56, 0.00291225/step, 0.0248836 hours remaining, 209.679688 MB of memory in use. ENERGY: 469240 731.1882 2032.6376 1980.7400 100.6367 -205693.7245 17587.6196 124.4635 0.0000 34348.0664 -148788.3725 299.9702 -183136.4389 -148692.5291 299.0818 -155.0772 -126.1550 558105.2365 -27.5159 -27.1798 PRESSURE: 469280 110.568 83.0543 -39.196 135.517 39.7827 -65.109 -33.4618 -33.418 -250.224 GPRESSURE: 469280 180.239 105.702 -49.0078 46.1624 24.1031 -45.026 -33.9447 2.30894 -210.788 PRESSAVG: 469280 31.8767 -68.2372 6.03462 -3.61104 -7.11976 -127.438 -23.9412 -60.9524 -4.47141 GPRESSAVG: 469280 32.8149 -69.7271 8.69386 -6.17539 -4.73596 -132.521 -31.6168 -52.9722 -8.03225 TIMING: 469280 CPU: 1419.68, 0.00294013/step Wall: 1419.68, 0.00294012/step, 0.0250891 hours remaining, 209.679688 MB of memory in use. ENERGY: 469280 698.9905 2030.1221 2010.1239 114.7897 -205882.8663 17721.5738 123.0340 0.0000 34332.8121 -148851.4202 299.8370 -183184.2322 -148751.3814 300.0223 -33.2911 -2.1486 557414.0982 6.7618 6.6822 PRESSURE: 469320 -100.859 -141.473 -11.7347 -135.731 -194.426 -108.625 2.65491 -137.367 100.925 GPRESSURE: 469320 -94.8683 -92.5838 -46.6628 -179.328 -120.513 -91.708 -13.2972 -128.375 111.535 PRESSAVG: 469320 -68.9988 -78.9329 -39.1587 -59.0253 -161.38 -68.4628 -10.7381 -80.6815 107.119 GPRESSAVG: 469320 -70.449 -77.3071 -45.2931 -54.6907 -169.373 -59.3508 -13.2072 -90.0665 114.409 TIMING: 469320 CPU: 1419.8, 0.00293861/step Wall: 1419.8, 0.00293861/step, 0.0250435 hours remaining, 209.679688 MB of memory in use. ENERGY: 469320 707.1050 2030.2143 1975.2958 115.3914 -205665.6437 17547.9017 121.3151 0.0000 34265.2666 -148903.1539 299.2471 -183168.4205 -148809.7564 298.8956 -64.7868 -34.6152 557938.3489 -41.0865 -41.8041 PRESSURE: 469360 77.972 61.7966 -66.4071 94.9884 -66.7589 -5.72277 -49.5014 -116.427 115.154 GPRESSURE: 469360 209.854 37.4405 -30.7575 63.5391 -30.896 9.19424 -54.6578 -23.1344 41.1311 PRESSAVG: 469360 70.0177 20.0211 -55.2276 50.9232 -207.149 -29.8876 -51.6109 -75.1058 166.541 GPRESSAVG: 469360 70.5796 16.5179 -51.5536 59.2408 -200.557 -29.1775 -43.1933 -76.3416 159.137 TIMING: 469360 CPU: 1419.92, 0.00294747/step Wall: 1419.92, 0.00294747/step, 0.0250862 hours remaining, 209.679688 MB of memory in use. ENERGY: 469360 710.0714 2033.0777 1980.8170 119.2232 -205890.4446 17770.4718 114.4075 0.0000 34311.1158 -148851.2602 299.6475 -183162.3760 -148760.1978 299.0074 42.1222 73.3629 558140.1867 9.8031 9.7199 PRESSURE: 469400 -133.84 -55.3606 -105.533 -13.3779 -20.6747 7.51133 -25.6908 -172.51 -126.831 GPRESSURE: 469400 -81.4726 -3.12323 -124.245 -63.641 49.5397 33.3482 -56.3693 -178.466 -142.099 PRESSAVG: 469400 126.179 -53.6466 -35.42 -16.7179 -129.917 -5.4782 11.6732 -158.769 -50.649 GPRESSAVG: 469400 125.304 -44.0594 -37.1498 -37.0578 -133.106 -6.76383 13.2832 -161.906 -45.7443 TIMING: 469400 CPU: 1420.03, 0.00290721/step Wall: 1420.03, 0.00290721/step, 0.0247113 hours remaining, 209.679688 MB of memory in use. ENERGY: 469400 704.2861 2069.7670 1962.6736 131.1007 -205782.8866 17726.3629 111.6220 0.0000 34169.8203 -148907.2539 298.4135 -183077.0742 -148804.2890 298.8566 -93.7818 -58.0106 559028.0714 -18.1291 -17.8489 PRESSURE: 469440 -68.338 -51.5785 -107.199 -44.2132 -370.483 28.5948 -57.4119 -106.829 -142.738 GPRESSURE: 469440 -28.6301 -26.5207 -94.0788 -95.7892 -356.363 85.0145 -75.7141 -129.931 -87.8359 PRESSAVG: 469440 109.277 -61.6619 -104.843 -43.4008 86.0381 128.539 -31.235 -49.6708 20.2693 GPRESSAVG: 469440 104.393 -64.7568 -101.284 -38.3869 90.8704 120.608 -31.3013 -41.367 20.9076 TIMING: 469440 CPU: 1420.15, 0.00290913/step Wall: 1420.15, 0.00290912/step, 0.0246952 hours remaining, 209.679688 MB of memory in use. ENERGY: 469440 761.8519 2032.0662 1994.6856 120.3435 -205888.3519 17822.6745 115.1219 0.0000 34129.7322 -148911.8761 298.0634 -183041.6083 -148817.5337 299.5912 -193.8531 -157.6098 559173.7615 71.8615 72.0571 PRESSURE: 469480 119.667 171.732 -99.1886 111.605 -14.0517 -101.409 -114.579 -115.609 -154.263 GPRESSURE: 469480 120.219 156.565 -119.456 165.505 27.5811 -130.68 -96.4543 -11.1926 -110.76 PRESSAVG: 469480 82.1618 -16.1046 -137.097 -36.7635 52.3717 15.4595 -122.817 -48.7232 -93.8664 GPRESSAVG: 469480 85.7535 -14.5933 -142.016 -34.887 49.7906 18.1249 -128.802 -49.526 -94.5716 TIMING: 469480 CPU: 1420.26, 0.00288539/step Wall: 1420.26, 0.00288539/step, 0.0244617 hours remaining, 209.679688 MB of memory in use. ENERGY: 469480 734.6164 2098.7945 1969.6003 110.4009 -205991.5167 17838.3967 118.9048 0.0000 34219.7749 -148901.0283 298.8498 -183120.8032 -148812.3207 299.1121 -16.2157 12.3469 558445.9954 13.5557 13.6575 PRESSURE: 469520 101.801 106.275 1.65694 36.785 22.6961 64.5883 -22.5548 84.8666 100.081 GPRESSURE: 469520 125.893 129.358 -9.01288 -34.5537 59.9983 14.1648 -46.2868 61.796 121.843 PRESSAVG: 469520 71.5234 105.51 7.33437 27.7315 16.7564 -2.8463 -24.3331 7.99259 -54.9331 GPRESSAVG: 469520 71.1324 112.717 13.4292 31.1372 13.2934 -16.5314 -24.6579 10.2717 -51.8843 TIMING: 469520 CPU: 1420.38, 0.00291029/step Wall: 1420.38, 0.00291029/step, 0.0246404 hours remaining, 209.679688 MB of memory in use. ENERGY: 469520 717.0650 1991.0599 1992.1850 119.5906 -206255.1534 18030.5534 115.2055 0.0000 34269.5833 -149019.9107 299.2848 -183289.4940 -148927.0076 299.4950 74.8592 102.5780 557577.5148 11.1156 10.8472 PRESSURE: 469560 -395.643 -49.1456 -45.7917 -133.645 -298.944 -19.1007 -84.1469 -65.0806 -80.7541 GPRESSURE: 469560 -429.653 -41.6317 45.6606 -113.028 -160.355 18.155 -161.884 -114.644 -84.9016 PRESSAVG: 469560 3.85449 7.10008 -24.8417 -67.4326 -76.864 13.6644 -50.5218 15.9913 -77.7311 GPRESSAVG: 469560 2.26222 -8.39934 -27.4288 -69.3707 -71.1226 23.681 -42.7166 14.1192 -82.1902 TIMING: 469560 CPU: 1420.5, 0.00291373/step Wall: 1420.5, 0.00291373/step, 0.0246372 hours remaining, 209.679688 MB of memory in use. ENERGY: 469560 755.7506 1991.9345 1967.8236 106.9342 -206085.8960 17803.8231 125.1139 0.0000 34371.6360 -148962.8801 300.1760 -183334.5161 -148860.9649 299.7796 -258.4468 -224.9700 557691.8692 -50.2469 -50.3502 PRESSURE: 469600 95.9362 113.371 165.526 59.4589 65.7256 37.7458 115.585 -41.2573 42.8477 GPRESSURE: 469600 154.83 132.298 248.201 88.4475 15.2614 -21.8024 134.753 -41.9714 124.531 PRESSAVG: 469600 -113.311 36.669 150.143 -25.157 112.603 73.7332 103.565 -11.2626 78.2478 GPRESSAVG: 469600 -113.781 46.959 149.88 -25.5349 111.734 72.5221 98.8586 -12.3643 80.5672 TIMING: 469600 CPU: 1420.62, 0.00293024/step Wall: 1420.62, 0.00293024/step, 0.0247443 hours remaining, 209.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 469600 715.8113 2039.7376 1981.9868 111.3047 -206287.4948 17950.5245 135.0317 0.0000 34389.1405 -148963.9577 300.3289 -183353.0982 -148863.1798 299.8631 68.1699 98.2075 556744.4458 25.8469 26.1733 PRESSURE: 469640 70.9743 -64.9161 -1.91278 -52.0324 90.6203 39.9153 -38.6688 -30.5597 212.968 GPRESSURE: 469640 62.9321 -87.8646 -20.9827 8.2222 208.759 66.986 -103.839 -15.6571 201.027 PRESSAVG: 469640 94.7552 8.7034 122.538 -16.7581 -126.019 55.6375 64.2882 -25.6388 128.384 GPRESSAVG: 469640 94.9065 -0.895643 123.441 -22.1321 -122.48 52.9571 59.7604 -21.7066 123.29 TIMING: 469640 CPU: 1420.73, 0.00290154/step Wall: 1420.73, 0.00290154/step, 0.0244697 hours remaining, 209.679688 MB of memory in use. ENERGY: 469640 760.8395 2052.6314 1990.1881 132.8981 -206559.5958 18129.3030 129.1335 0.0000 34276.6593 -149087.9429 299.3466 -183364.6022 -148988.6809 299.5353 124.8543 157.5727 556469.4081 32.3735 31.9055 PRESSURE: 469680 -374.99 -131.136 -18.7881 -57.1836 -152.539 76.0568 -17.0824 28.6599 223.971 GPRESSURE: 469680 -355.882 -154.058 -11.5256 -18.5297 -149.897 120.445 47.7805 -31.251 309.831 PRESSAVG: 469680 -219.048 -15.3972 -53.7217 38.1351 86.6558 125.182 -68.5382 74.6363 27.1785 GPRESSAVG: 469680 -216.974 -14.0253 -42.0388 49.3984 78.5435 131.47 -65.5511 74.244 34.7516 TIMING: 469680 CPU: 1420.85, 0.00291304/step Wall: 1420.85, 0.00291304/step, 0.0245343 hours remaining, 209.679688 MB of memory in use. ENERGY: 469680 737.4513 2050.6745 1981.8345 109.9119 -206124.5359 17720.0120 113.0481 0.0000 34359.8373 -149051.7662 300.0730 -183411.6035 -148956.5346 298.8587 -101.1860 -65.3159 556950.7307 -35.0713 -34.5596 PRESSURE: 469720 508.207 -227.869 -69.9578 -127.669 22.9879 55.1583 8.91456 5.12623 177.397 GPRESSURE: 469720 528.404 -262.079 -47.1829 -65.4082 97.0311 -0.65389 0.0929774 9.13878 186.943 PRESSAVG: 469720 97.0101 -108.045 -9.95309 -26.7076 -139.031 112.724 21.6162 49.2012 160.832 GPRESSAVG: 469720 95.1849 -107.874 -22.9948 -40.9832 -136.547 95.8846 19.2102 51.9381 160.569 TIMING: 469720 CPU: 1420.96, 0.0029125/step Wall: 1420.96, 0.0029125/step, 0.0244974 hours remaining, 209.679688 MB of memory in use. ENERGY: 469720 747.8919 2031.2470 1989.2865 121.2919 -206757.4969 18298.7871 109.7500 0.0000 34483.1042 -148976.1382 301.1495 -183459.2424 -148870.4915 300.1259 236.1973 270.7928 555343.7496 39.6037 39.7355 PRESSURE: 469760 -186.931 -40.6841 26.8154 77.4681 -181.772 -130.026 167.936 -27.7777 -33.2684 GPRESSURE: 469760 -139.908 67.3733 9.53693 37.1345 -139.815 -208.505 174.031 -119.845 -13.9362 PRESSAVG: 469760 22.675 -234.482 -100.627 -126.675 -129.926 -113.754 19.5366 -61.8208 50.8381 GPRESSAVG: 469760 22.4178 -229.755 -98.83 -112.767 -125.996 -99.0177 27.9451 -65.5678 46.5616 TIMING: 469760 CPU: 1421.08, 0.00293548/step Wall: 1421.08, 0.00293548/step, 0.024658 hours remaining, 209.679688 MB of memory in use. ENERGY: 469760 742.2961 2053.8274 1959.4828 121.3719 -205982.3789 17693.8301 120.9627 0.0000 34216.1755 -149074.4324 298.8184 -183290.6079 -148977.1047 299.8271 -133.9906 -97.8867 556798.1224 -18.8044 -19.0057 PRESSURE: 469800 221.259 -108.64 -154.484 10.4088 1.83681 -140.778 62.8861 -26.8804 41.4392 GPRESSURE: 469800 187.573 -72.4744 -181.93 -47.1703 84.0148 -191.598 101.057 89.0503 87.2359 PRESSAVG: 469800 -3.40544 -56.6463 -174.049 76.5538 70.9669 -103.325 20.0591 0.615802 -8.68254 GPRESSAVG: 469800 -4.93368 -48.9228 -172.861 66.8852 72.5554 -99.4204 12.4238 1.34796 -8.71732 TIMING: 469800 CPU: 1421.2, 0.00294171/step Wall: 1421.2, 0.00294171/step, 0.0246777 hours remaining, 209.679688 MB of memory in use. ENERGY: 469800 690.8416 2087.3590 2028.6411 108.3010 -206668.2591 18144.0296 124.3308 0.0000 34477.9342 -149006.8219 301.1044 -183484.7561 -148902.3934 299.7405 88.1784 119.6079 557088.3281 19.6263 19.6348 PRESSURE: 469840 -12.2163 -187.97 -43.2957 -143.123 100.566 -75.7948 168.005 75.6118 205.282 GPRESSURE: 469840 7.80114 -157.37 -27.0633 -145.374 117.192 -84.187 103.797 121.152 268.688 PRESSAVG: 469840 -46.356 -209.395 -110.177 -140.108 -94.1053 -63.7212 90.5873 89.6792 201.278 GPRESSAVG: 469840 -45.6196 -212.712 -104.714 -132.616 -97.0749 -78.2493 81.6576 95.2519 204.291 TIMING: 469840 CPU: 1421.32, 0.00293827/step Wall: 1421.32, 0.00293827/step, 0.0246162 hours remaining, 209.679688 MB of memory in use. ENERGY: 469840 747.6654 2060.3594 1980.8654 112.5588 -206379.9762 17916.2795 123.2053 0.0000 34422.6409 -149016.4016 300.6215 -183439.0424 -148925.0328 300.0105 97.8771 131.2270 557136.8229 20.2721 20.5321 PRESSURE: 469880 75.1875 61.9513 -259.947 72.1485 -94.2484 12.5954 -131.724 96.4812 224.021 GPRESSURE: 469880 95.1591 69.7988 -197.965 8.62684 -48.9856 26.7855 -148.492 119.663 252.263 PRESSAVG: 469880 47.0385 -73.7902 -229.034 -42.5801 -115.187 -19.2852 -51.8175 86.1823 21.1686 GPRESSAVG: 469880 43.5962 -86.852 -241.634 -37.0796 -110.255 -15.392 -37.685 84.6324 20.6662 TIMING: 469880 CPU: 1421.43, 0.00288008/step Wall: 1421.43, 0.00288008/step, 0.0240967 hours remaining, 209.679688 MB of memory in use. ENERGY: 469880 724.9686 2063.9979 2005.6253 107.7855 -206345.6977 18011.3599 128.2187 0.0000 34216.2386 -149087.5033 298.8189 -183303.7419 -148994.4535 298.5406 68.3201 99.4787 557612.4666 -15.6600 -15.3308 PRESSURE: 469920 -273.576 -280.993 -147.909 -276.852 -19.6751 174.205 -105.349 236.274 -99.1848 GPRESSURE: 469920 -241.558 -159.985 -133.622 -295.535 -27.5548 121.188 -64.2101 219.101 -25.4328 PRESSAVG: 469920 -109.632 -4.21497 -144.1 -0.16483 -78.3438 149.788 -59.4041 231.551 110.049 GPRESSAVG: 469920 -105.781 -6.32035 -141.842 -4.46051 -80.6446 146.957 -66.8257 219.872 108.833 TIMING: 469920 CPU: 1421.55, 0.00293341/step Wall: 1421.55, 0.00293341/step, 0.0245102 hours remaining, 209.679688 MB of memory in use. ENERGY: 469920 729.8908 2034.5541 1973.5715 126.6096 -206048.7664 17633.4135 129.0126 0.0000 34363.9052 -149057.8091 300.1085 -183421.7143 -148959.2782 299.0264 -130.8121 -98.1818 558209.7479 -25.9756 -25.8640 PRESSURE: 469960 -51.3016 -102.226 -62.0914 -104.692 -81.3559 93.32 -113.813 97.4704 -233.612 GPRESSURE: 469960 -27.5338 -87.2779 -23.3602 -191.253 -12.1477 102.482 -99.7997 102.726 -225.383 PRESSAVG: 469960 -166.968 -61.1075 -28.947 -59.2746 194.771 67.3803 -38.7753 91.5342 -56.4293 GPRESSAVG: 469960 -165.581 -58.76 -23.5016 -61.2135 190.856 78.3222 -27.1853 103.108 -53.7498 TIMING: 469960 CPU: 1421.67, 0.00292659/step Wall: 1421.67, 0.00292659/step, 0.0244208 hours remaining, 209.835938 MB of memory in use. ENERGY: 469960 711.3417 2104.4803 2005.7414 114.6996 -205930.6149 17639.7362 128.4297 0.0000 34108.1091 -149118.0770 297.8746 -183226.1861 -149025.6850 299.0137 -122.0899 -88.3549 557964.5166 -9.5421 -9.4915 PRESSURE: 470000 -135.752 -204.268 227.026 -191.771 286.677 -49.3492 75.0793 -14.0879 135.104 GPRESSURE: 470000 -79.581 -177.233 190.369 -287.29 329.202 66.713 14.202 -76.4037 143.565 PRESSAVG: 470000 32.3608 -216.071 38.9901 -228.002 151.484 26.4978 -64.9384 39.2142 -39.485 GPRESSAVG: 470000 32.9861 -211.997 23.878 -228.656 155.617 25.9418 -67.1208 30.3461 -43.9726 TIMING: 470000 CPU: 1421.78, 0.00295112/step Wall: 1421.78, 0.00295112/step, 0.0245927 hours remaining, 209.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470000 737.6898 2056.3586 1958.1415 119.5452 -206364.0430 18087.9948 120.4757 0.0000 34191.6932 -149092.1442 298.6046 -183283.8374 -148992.8544 298.0951 95.3429 131.0623 556959.8722 48.1200 48.2101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 470040 260.664 -32.9496 118.662 17.8861 58.6204 -181.211 -103.361 -93.1085 51.674 GPRESSURE: 470040 294.42 -9.65419 192.794 85.5652 41.6182 -223.982 -100.536 -64.0007 130.542 PRESSAVG: 470040 -15.6803 -89.2589 243.256 -39.0306 55.3634 -89.1091 46.4034 -20.4781 -26.8759 GPRESSAVG: 470040 -15.8054 -97.5528 255.331 -41.5087 53.1868 -92.6777 39.292 -16.5071 -23.0521 TIMING: 470040 CPU: 1421.92, 0.00335978/step Wall: 1421.92, 0.00335979/step, 0.0279609 hours remaining, 209.835938 MB of memory in use. ENERGY: 470040 711.3984 2008.4023 1993.3248 118.0836 -206419.4405 18018.0831 126.1543 0.0000 34336.0158 -149107.9783 299.8650 -183443.9941 -149007.6721 298.9031 123.6528 155.5268 557299.0915 4.2691 4.7764 PRESSURE: 470080 -168.843 40.7218 193.628 44.559 -193.772 -87.1195 19.1035 19.9686 -197.891 GPRESSURE: 470080 -166.359 -3.75118 186.943 41.141 -149.215 12.6225 -7.79199 -78.0852 -135.424 PRESSAVG: 470080 -35.155 26.8851 143.967 50.393 -33.8362 -140.539 -51.8431 -22.2197 86.105 GPRESSAVG: 470080 -35.8889 29.3047 146.481 55.4627 -30.23 -141.91 -47.4448 -19.6394 83.5305 TIMING: 470080 CPU: 1422.04, 0.00291255/step Wall: 1422.04, 0.00291255/step, 0.0242065 hours remaining, 209.835938 MB of memory in use. ENERGY: 470080 718.5760 2054.6076 1995.9251 130.7291 -206207.5544 17780.2965 120.1626 0.0000 34374.5227 -149032.7349 300.2013 -183407.2575 -148939.4120 299.7007 -186.8355 -150.3327 557762.8331 5.7046 5.8039 PRESSURE: 470120 -77.7911 -55.828 79.9647 -110.448 -95.6903 31.4346 -45.9724 9.84725 -75.9057 GPRESSURE: 470120 -47.4623 -19.796 46.3078 -132.557 -64.1634 69.2351 -46.3305 23.5804 -50.4534 PRESSAVG: 470120 -154.739 -102.438 152.961 -121.455 39.981 48.1359 5.25434 89.5599 -87.9499 GPRESSAVG: 470120 -155.135 -96.8418 153.863 -126.152 35.8657 47.4884 2.41822 80.4562 -84.0417 TIMING: 470120 CPU: 1422.15, 0.00290593/step Wall: 1422.15, 0.00290593/step, 0.0241192 hours remaining, 209.835938 MB of memory in use. ENERGY: 470120 710.8958 2100.5597 1994.4068 124.2824 -206133.4629 17680.5564 113.0802 0.0000 34362.9406 -149046.7411 300.1001 -183409.6816 -148951.2009 299.3969 -83.1290 -54.0264 557144.2784 -67.5693 -67.7705 PRESSURE: 470160 173.699 -83.6921 196.866 -129.024 -0.380478 21.0392 96.2221 -84.2281 188.755 GPRESSURE: 470160 206.381 -65.4127 142.552 -141.525 35.5804 112.421 95.1961 -18.2483 224.441 PRESSAVG: 470160 14.5954 8.88676 63.8248 -50.8988 8.75611 180.539 -47.5575 116.263 -26.2994 GPRESSAVG: 470160 19.8551 8.72265 61.9744 -49.3585 2.16922 188.916 -48.0881 121.553 -23.0531 TIMING: 470160 CPU: 1422.27, 0.0029472/step Wall: 1422.27, 0.0029472/step, 0.024429 hours remaining, 209.835938 MB of memory in use. ENERGY: 470160 700.5485 2076.3994 1976.7703 112.1736 -206366.0943 17815.1185 112.6439 0.0000 34469.4126 -149103.0275 301.0300 -183572.4401 -149004.6004 299.3995 120.6912 155.4674 555861.5985 -0.9826 -0.3429 PRESSURE: 470200 -71.5918 -95.5887 72.7671 -101.564 255.217 -56.3171 101.683 -117.936 8.50312 GPRESSURE: 470200 -110.959 -102.041 61.5604 -102.885 313.047 -22.4649 83.469 -86.0722 98.0682 PRESSAVG: 470200 -70.0033 -26.939 61.0989 -60.0625 101.742 37.1199 24.3733 -53.2427 5.28993 GPRESSAVG: 470200 -75.0563 -26.7078 64.6588 -52.8495 113.499 26.072 18.1739 -46.4788 -1.46152 TIMING: 470200 CPU: 1422.38, 0.00288134/step Wall: 1422.38, 0.00288134/step, 0.0238511 hours remaining, 209.835938 MB of memory in use. ENERGY: 470200 728.0217 2085.6501 2012.1844 120.6822 -206383.3286 18017.3614 111.8522 0.0000 34213.2966 -149094.2799 298.7932 -183307.5766 -148997.3474 299.8836 64.0427 100.0520 555769.3354 12.3429 12.3269 PRESSURE: 470240 -47.4387 -108.568 -40.8705 -56.1138 18.65 -21.733 59.5992 -49.2497 -79.7949 GPRESSURE: 470240 30.7382 -80.0683 -28.0539 -67.7371 60.8877 -45.9386 118.522 -3.37825 -96.9118 PRESSAVG: 470240 -26.6712 -53.2489 -8.29423 -34.5973 163.881 29.2873 56.6295 -27.1829 -21.4624 GPRESSAVG: 470240 -24.573 -55.1318 -6.78275 -44.2429 157.49 45.5559 68.2449 -30.542 -17.8642 TIMING: 470240 CPU: 1422.5, 0.00287631/step Wall: 1422.5, 0.00287631/step, 0.0237775 hours remaining, 209.835938 MB of memory in use. ENERGY: 470240 698.5043 2094.9265 1977.4605 106.8769 -205875.2529 17722.5506 111.7236 0.0000 34101.2619 -149061.9487 297.8148 -183163.2106 -148964.0099 298.2996 -36.1945 -1.7620 556505.0020 38.5824 38.3510 PRESSURE: 470280 240.677 -101.539 -84.0076 -16.6261 -30.7072 31.9361 41.8286 8.69471 10.0237 GPRESSURE: 470280 244.734 -47.8285 -182.529 -15.136 -3.65879 -31.4937 55.7878 46.5973 79.0784 PRESSAVG: 470280 151.281 -107.071 -100.664 -30.8615 15.4021 -83.7586 22.7409 -101.573 -78.6454 GPRESSAVG: 470280 153.205 -105.839 -100.701 -27.5966 11.2666 -102.182 20.2144 -98.8058 -75.7921 TIMING: 470280 CPU: 1422.62, 0.0029248/step Wall: 1422.62, 0.0029248/step, 0.0241458 hours remaining, 209.835938 MB of memory in use. ENERGY: 470280 744.4916 2086.7035 1997.3360 106.9810 -206252.8291 17925.0313 108.5603 0.0000 34203.3379 -149080.3875 298.7063 -183283.7254 -148988.0631 299.0362 73.3312 106.7177 555270.3220 29.3458 29.5599 PRESSURE: 470320 -20.8979 165.618 -204.357 284.646 -164.709 185.769 -28.2644 153.462 157.027 GPRESSURE: 470320 106.526 132.575 -171.529 228.267 -184.173 82.6766 63.8095 160.09 136.04 PRESSAVG: 470320 56.0238 18.2906 -53.156 125.708 48.9465 13.3354 94.5355 -7.11283 -31.331 GPRESSAVG: 470320 55.7487 24.8673 -52.9488 121.776 52.042 16.9887 97.0083 -6.61333 -34.0384 TIMING: 470320 CPU: 1422.73, 0.00290595/step Wall: 1422.73, 0.00290595/step, 0.0239579 hours remaining, 209.835938 MB of memory in use. ENERGY: 470320 735.4625 2092.3085 1995.6556 115.4781 -206061.2619 17658.8800 124.6343 0.0000 34210.9761 -149127.8667 298.7730 -183338.8429 -149035.7950 299.4473 -9.5265 19.4642 555904.4620 24.5464 24.5841 PRESSURE: 470360 28.0442 -0.820008 -70.8886 118.63 53.3786 75.2129 2.07387 27.7366 114.311 GPRESSURE: 470360 42.8571 45.8948 -90.3367 54.2154 124.687 91.398 -33.264 -14.4981 121.029 PRESSAVG: 470360 -116.308 13.7433 -163.381 141.086 -2.51778 111.401 -20.8998 66.0838 -43.3202 GPRESSAVG: 470360 -118.599 6.09003 -171.493 139.146 3.6827 107.778 -13.6847 64.752 -46.969 TIMING: 470360 CPU: 1422.85, 0.00292627/step Wall: 1422.85, 0.00292627/step, 0.024093 hours remaining, 209.835938 MB of memory in use. ENERGY: 470360 717.9333 2046.6275 1965.6034 115.6889 -206350.3407 17719.3804 110.5844 0.0000 34492.7040 -149181.8187 301.2334 -183674.5227 -149086.0762 299.1393 65.2447 96.1910 555585.0015 -54.0488 -53.9616 PRESSURE: 470400 153.358 -61.2444 -185.967 38.01 -102.252 -52.0743 -153.822 -64.2784 132.048 GPRESSURE: 470400 115.102 -76.4408 -243.731 87.859 -77.1651 3.13754 -102.895 -153.043 245.323 PRESSAVG: 470400 15.812 -35.2368 -70.6749 65.1644 -54.9961 25.8346 -28.8443 -0.792299 126.107 GPRESSAVG: 470400 18.4101 -35.2678 -66.0935 73.162 -62.5153 39.5634 -36.4188 -11.6246 131.899 TIMING: 470400 CPU: 1422.97, 0.00294371/step Wall: 1422.97, 0.00294371/step, 0.0242038 hours remaining, 209.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470400 745.8732 2112.6756 1952.5287 124.3460 -206328.9918 17907.1213 117.4898 0.0000 34103.2744 -149265.6829 297.8324 -183368.9572 -149174.2049 299.1340 61.0512 94.4200 555960.2518 28.9742 29.2645 PRESSURE: 470440 -177.506 32.6652 -89.6379 56.8257 120.558 48.9563 -68.4908 4.99017 46.6236 GPRESSURE: 470440 -96.0266 -74.4693 -110.208 56.5094 125.55 125.201 -63.9554 36.0144 52.6478 PRESSAVG: 470440 -90.3023 36.6496 -101.245 99.8024 54.3088 85.1321 -65.2284 47.2094 51.7412 GPRESSAVG: 470440 -87.1085 34.3415 -105.416 98.1064 63.1926 72.3199 -52.9504 60.4939 39.839 TIMING: 470440 CPU: 1423.08, 0.00288673/step Wall: 1423.08, 0.00288673/step, 0.0237033 hours remaining, 209.835938 MB of memory in use. ENERGY: 470440 751.5659 2043.2036 1937.2292 124.5567 -206514.4228 17874.5780 113.6939 0.0000 34374.5581 -149295.0374 300.2016 -183669.5955 -149197.8227 298.8589 -3.4417 27.3903 555521.0564 5.2492 5.3077 PRESSURE: 470480 -272.086 -9.59141 42.9054 -38.7495 175.36 -186.29 28.5201 -28.5098 334.34 GPRESSURE: 470480 -270.005 -27.5872 -1.09733 62.8047 266.804 -108.626 33.9946 -86.9524 344.03 PRESSAVG: 470480 -74.9995 151.64 27.2599 140.889 47.1063 -93.0412 27.2052 -39.084 75.1276 GPRESSAVG: 470480 -79.1974 154.576 30.2977 134.931 44.4209 -96.9093 18.893 -45.1507 81.7367 TIMING: 470480 CPU: 1423.2, 0.00295003/step Wall: 1423.2, 0.00295003/step, 0.0241902 hours remaining, 209.835938 MB of memory in use. ENERGY: 470480 674.3333 2064.3548 1973.4415 115.2883 -206519.9216 17998.6107 110.9744 0.0000 34357.8768 -149225.0417 300.0559 -183582.9185 -149131.0042 299.0912 79.2045 113.6096 555415.4288 15.7448 15.6534 PRESSURE: 470520 20.4099 -116.75 127.433 -138.835 114.944 -224.31 109.962 -52.6805 -18.3185 GPRESSURE: 470520 76.1984 -147.186 28.8391 -146.555 159.007 -167.744 146.931 -35.5743 -22.0128 PRESSAVG: 470520 -249.793 -2.46659 4.74303 -28.7283 38.0686 -144.78 -25.2985 39.3546 143.343 GPRESSAVG: 470520 -245.662 -7.00761 3.72583 -21.2544 35.0554 -138.649 -24.8562 41.5267 142.537 TIMING: 470520 CPU: 1423.32, 0.00291268/step Wall: 1423.32, 0.00291268/step, 0.0238516 hours remaining, 209.835938 MB of memory in use. ENERGY: 470520 714.0828 2037.1545 1990.4687 115.0854 -206476.4170 17812.5366 118.9740 0.0000 34540.0324 -149148.0827 301.6467 -183688.1151 -149041.9547 298.7881 39.0118 71.0642 555167.2246 -22.7937 -22.6898 PRESSURE: 470560 140.39 -7.62606 32.1161 -3.4934 206.788 -116.65 76.4113 -3.95451 58.9086 GPRESSURE: 470560 178.626 86.7741 44.3661 -36.4846 219.483 -126.781 84.3749 -10.4266 105.472 PRESSAVG: 470560 5.37971 72.93 9.57221 59.3495 82.2777 -124.961 31.3783 13.7734 -122.924 GPRESSAVG: 470560 -1.3877 75.1309 11.742 55.8073 87.5593 -118.39 29.2811 6.58792 -122.677 TIMING: 470560 CPU: 1423.43, 0.00288084/step Wall: 1423.43, 0.00288084/step, 0.0235588 hours remaining, 209.835938 MB of memory in use. ENERGY: 470560 732.0081 2081.5104 1985.9201 108.7868 -206247.7215 17961.2414 117.6009 0.0000 34091.0967 -149169.5572 297.7260 -183260.6539 -149070.1854 299.5504 135.3622 167.8603 555472.4723 -11.7555 -12.1683 PRESSURE: 470600 -38.1824 -210.484 -354.554 -182.369 118.161 21.1276 -244.717 41.9381 185.271 GPRESSURE: 470600 -15.3049 -238.521 -352.76 -173.437 189.03 -4.55928 -255.573 -15.456 189.608 PRESSAVG: 470600 1.74027 -71.0388 -7.12185 -52.517 83.3929 -9.65619 78.934 43.6878 -25.0753 GPRESSAVG: 470600 5.73071 -76.8898 -11.5979 -43.6936 83.6206 -19.3903 82.9719 43.3984 -28.9514 TIMING: 470600 CPU: 1423.55, 0.00297087/step Wall: 1423.55, 0.00297087/step, 0.0242621 hours remaining, 209.835938 MB of memory in use. ENERGY: 470600 774.8552 2008.8483 2006.8065 113.0456 -206005.3138 17804.8257 108.5414 0.0000 34045.4327 -149142.9584 297.3272 -183188.3911 -149045.9031 298.0748 88.4163 121.1113 555700.7516 20.0193 20.1333 PRESSURE: 470640 -167.91 -13.9067 -132.183 27.7451 196.555 122.835 -62.1142 115.307 -197.79 GPRESSURE: 470640 -93.5469 -38.7011 -174.979 55.6666 188.641 130.78 -33.4624 35.5634 -163.422 PRESSAVG: 470640 -63.5722 -0.258632 -66.1837 36.1344 110.235 102.44 21.9661 121.851 -71.0106 GPRESSAVG: 470640 -63.6504 9.19535 -65.849 30.0867 105.235 111.936 24.848 124.328 -66.4279 TIMING: 470640 CPU: 1423.67, 0.00291681/step Wall: 1423.67, 0.00291681/step, 0.0237882 hours remaining, 209.835938 MB of memory in use. ENERGY: 470640 699.3936 2102.5235 1976.1416 109.0681 -205651.7624 17599.5163 116.0352 0.0000 33991.1465 -149057.9377 296.8531 -183049.0842 -148958.1458 298.6509 -56.3814 -22.7761 556944.9854 -8.1159 -8.2811 PRESSURE: 470680 -268.07 22.3686 24.7215 99.94 -233.201 276.011 26.9065 276.868 -248.841 GPRESSURE: 470680 -235.686 67.0137 -14.1343 138.087 -156.032 237.389 2.34539 282.715 -257.236 PRESSAVG: 470680 -9.33352 -83.1469 52.1231 -23.3853 101.69 134.206 98.2833 121.594 -155.696 GPRESSAVG: 470680 -8.37906 -83.9369 60.904 -31.6451 102.607 124.358 80.0556 116.758 -158.445 TIMING: 470680 CPU: 1423.79, 0.00294017/step Wall: 1423.79, 0.00294017/step, 0.023946 hours remaining, 209.835938 MB of memory in use. ENERGY: 470680 737.6941 2114.1641 1983.8467 114.3818 -205982.3824 17513.5989 108.2850 0.0000 34343.4934 -149066.9184 299.9303 -183410.4118 -148969.2158 299.3125 -250.0373 -216.3183 557354.0158 -21.1131 -21.4057 PRESSURE: 470720 34.1623 -33.9403 87.5625 26.8786 79.0538 51.8317 -38.726 46.7259 -209.296 GPRESSURE: 470720 72.2674 -46.9409 57.3117 10.7145 78.273 -21.5387 6.79345 61.8047 -159.828 PRESSAVG: 470720 27.7676 99.6601 136.478 177.33 -14.115 67.1444 50.9274 71.3568 -19.0117 GPRESSAVG: 470720 26.4115 111.582 132.376 172.065 -12.0005 72.9843 60.7792 84.7372 -18.8548 TIMING: 470720 CPU: 1423.9, 0.00291189/step Wall: 1423.9, 0.00291189/step, 0.0236833 hours remaining, 209.835938 MB of memory in use. ENERGY: 470720 714.0854 2049.5751 2018.2286 124.2022 -205922.8194 17655.4092 107.9325 0.0000 34236.7749 -149016.6117 298.9983 -183253.3866 -148921.4045 299.2964 -32.0266 -3.0958 557170.0313 -1.7863 -1.4813 PRESSURE: 470760 -39.0543 51.4692 158.709 66.7917 97.6033 13.9947 87.5461 -41.0296 300.072 GPRESSURE: 470760 -4.70169 33.9624 166.265 37.3892 205.326 34.4467 154.101 -105.67 249.719 PRESSAVG: 470760 -8.56638 -18.6227 79.1186 11.8822 85.1107 -38.2878 -15.185 -79.0524 -80.2561 GPRESSAVG: 470760 -15.9836 -36.0425 73.8413 22.1542 87.6101 -47.7436 -12.4928 -81.7197 -75.5713 TIMING: 470760 CPU: 1424.02, 0.00299975/step Wall: 1424.02, 0.00299975/step, 0.0243647 hours remaining, 209.835938 MB of memory in use. ENERGY: 470760 718.2800 2032.4895 1980.0376 116.6892 -206065.8233 17828.4078 115.6086 0.0000 34290.9855 -148983.3252 299.4717 -183274.3107 -148886.7079 299.7245 119.5404 150.1145 557077.8185 -1.2372 -1.3149 PRESSURE: 470800 181.975 -20.2089 22.8173 -52.8936 33.0411 19.3162 41.4388 79.0607 185.371 GPRESSURE: 470800 187.654 -26.5739 49.8796 0.342072 67.3414 30.2089 -16.4959 -0.206946 225.18 PRESSAVG: 470800 -11.0355 6.1671 64.521 2.74245 -61.5782 -33.986 27.6829 -44.665 14.4339 GPRESSAVG: 470800 -10.2227 1.03044 64.9642 5.96821 -61.5988 -20.0046 29.9461 -53.1013 13.8605 TIMING: 470800 CPU: 1424.14, 0.00293358/step Wall: 1424.14, 0.00293358/step, 0.0237946 hours remaining, 209.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470800 729.5965 2059.5647 1980.0652 129.2324 -206495.2433 18030.7776 115.9231 0.0000 34412.0094 -149038.0744 300.5286 -183450.0838 -148944.1576 298.8334 133.4625 160.0584 556335.2423 -19.3933 -19.3203 PRESSURE: 470840 71.727 67.3277 38.5691 71.8375 -277.087 -233.317 65.4259 -48.61 83.6136 GPRESSURE: 470840 70.1885 139.196 94.3227 80.4932 -228.358 -197.578 35.954 -99.3474 158.541 PRESSAVG: 470840 38.5676 64.4792 28.2076 46.2408 -55.6196 -202.305 54.2815 -74.847 133.073 GPRESSAVG: 470840 42.0465 77.6537 24.3363 47.4012 -56.6667 -215.191 51.8051 -62.4591 130.505 TIMING: 470840 CPU: 1424.26, 0.00290162/step Wall: 1424.26, 0.00290162/step, 0.0235031 hours remaining, 209.835938 MB of memory in use. ENERGY: 470840 730.0923 2065.2185 1966.3654 124.2530 -205808.6584 17489.8311 121.6116 0.0000 34240.9875 -149070.2990 299.0351 -183311.2865 -148966.1624 299.0295 -40.5822 0.1236 556648.7370 38.6735 38.6281 PRESSURE: 470880 -397.948 -63.432 28.6609 -23.0075 57.8989 -271.156 33.6927 -52.6523 196.509 GPRESSURE: 470880 -359.295 -60.137 167.158 -40.3005 88.6886 -192.562 37.9413 -67.4366 228.485 PRESSAVG: 470880 -85.5172 70.799 123.417 96.8027 -46.7797 -224.009 138.812 -19.7581 100.638 GPRESSAVG: 470880 -85.0915 60.4389 135.099 100.714 -42.7102 -214.379 140.105 -27.8078 97.2474 TIMING: 470880 CPU: 1424.37, 0.00289074/step Wall: 1424.37, 0.00289074/step, 0.0233829 hours remaining, 209.835938 MB of memory in use. ENERGY: 470880 727.4421 2081.1788 1961.4326 123.2944 -205885.0521 17635.8017 120.7218 0.0000 34171.2137 -149063.9671 298.4257 -183235.1808 -148968.5804 298.4791 -47.8465 -14.0402 557212.9343 -10.5529 -10.1847 PRESSURE: 470920 107.466 59.7287 -42.6885 72.8645 -93.991 -134.517 13.5147 2.24401 48.7881 GPRESSURE: 470920 147.66 131.324 -47.1607 25.399 -58.9256 -57.6592 41.3496 -30.5515 64.0209 PRESSAVG: 470920 -65.852 -89.329 98.2392 -56.3168 -73.6269 -208.304 124.159 -33.2387 75.2812 GPRESSAVG: 470920 -70.2656 -79.9757 92.4145 -61.97 -72.2097 -211.304 127.976 -30.4101 77.8242 TIMING: 470920 CPU: 1424.49, 0.00293387/step Wall: 1424.49, 0.00293388/step, 0.0236992 hours remaining, 209.835938 MB of memory in use. ENERGY: 470920 732.4168 2057.3320 1977.6716 110.5547 -206186.4987 17863.1204 119.8331 0.0000 34190.2547 -149135.3153 298.5920 -183325.5700 -149037.4450 298.3757 20.7545 50.9183 556742.7161 -21.3992 -21.5504 PRESSURE: 470960 -51.4788 -136.438 -102.314 -118.757 -82.3288 -40.183 -28.3809 54.3806 127.821 GPRESSURE: 470960 -18.6159 -129.483 -96.2896 -185.141 -88.3646 21.2877 9.30821 7.74928 185.275 PRESSAVG: 470960 -81.6417 10.2148 -47.1921 22.458 -8.52882 -120.947 11.07 -8.80881 29.9001 GPRESSAVG: 470960 -74.653 18.4951 -48.1871 12.9347 -17.3578 -123.168 8.44627 -11.589 32.2884 TIMING: 470960 CPU: 1424.61, 0.00294532/step Wall: 1424.61, 0.00294532/step, 0.0237589 hours remaining, 209.835938 MB of memory in use. ENERGY: 470960 727.6107 2009.5132 1982.4461 121.1122 -205847.3667 17518.1724 126.6840 0.0000 34223.8728 -149137.9554 298.8856 -183361.8282 -149035.5757 298.7721 -1.9956 26.0981 556886.4784 -20.0902 -19.9075 PRESSURE: 471000 -120.527 85.6874 -39.255 67.6128 -248.776 -39.0816 35.7874 119.715 -143.175 GPRESSURE: 471000 -99.4599 136.192 -17.5822 -39.1216 -226.862 -118.085 29.2421 188.392 -90.3951 PRESSAVG: 471000 114.313 -30.4528 -9.54928 -25.6278 -102.896 -67.2492 69.0403 59.5611 87.8819 GPRESSAVG: 471000 116.383 -41.6517 -4.09693 -13.6414 -98.9886 -72.3656 72.3102 61.1764 82.737 TIMING: 471000 CPU: 1424.72, 0.00294965/step Wall: 1424.72, 0.00294965/step, 0.0237611 hours remaining, 209.835938 MB of memory in use. ENERGY: 471000 737.5675 2051.4933 1991.6568 119.3617 -206011.1272 17537.2941 118.6774 0.0000 34235.7416 -149219.3349 298.9892 -183455.0765 -149130.6265 299.0891 -170.8260 -138.9055 556889.7461 33.0998 33.3773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 471000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 471000 WRITING COORDINATES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 471000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 471040 97.629 -124.53 -32.3947 -165.835 -173.945 -270.214 -74.0522 -35.43 16.7058 GPRESSURE: 471040 91.3425 -122.274 -113.089 -169.651 -99.9703 -217.084 -10.9741 -90.5679 43.5985 PRESSAVG: 471040 -34.431 81.2492 4.51773 38.7713 -38.5683 -148.589 15.0288 41.3535 64.6749 GPRESSAVG: 471040 -37.9883 73.9275 7.33224 43.0249 -44.973 -152.654 11.6328 46.1028 74.1526 TIMING: 471040 CPU: 1425.09, 0.00919023/step Wall: 1425.09, 0.00919024/step, 0.0739303 hours remaining, 209.835938 MB of memory in use. ENERGY: 471040 758.5900 2103.5976 1981.9395 111.2606 -206270.0912 17853.6513 120.9211 0.0000 34194.2623 -149145.8689 298.6270 -183340.1311 -149050.7994 298.7103 -19.8699 11.6569 556902.7769 -2.7748 -2.9362 PRESSURE: 471080 -289.095 -18.4932 134.983 -1.18702 -16.4411 -175.45 111.115 25.4419 -107.922 GPRESSURE: 471080 -237.712 -49.5457 146.723 66.4143 13.6093 -207.854 95.1192 35.6706 -102.831 PRESSAVG: 471080 -95.9792 -93.806 5.5126 -98.4342 -12.1836 -203.191 -36.2286 30.5415 25.7894 GPRESSAVG: 471080 -98.9696 -85.0389 6.60115 -96.0846 -9.58403 -198.653 -38.1073 34.9587 25.1484 TIMING: 471080 CPU: 1425.21, 0.00292479/step Wall: 1425.21, 0.00292479/step, 0.0234958 hours remaining, 209.835938 MB of memory in use. ENERGY: 471080 698.1030 2068.1425 1976.5151 119.9309 -206260.6382 17715.6816 127.5840 0.0000 34332.7323 -149221.9488 299.8363 -183554.6811 -149128.6623 298.8246 -137.8194 -108.9778 557156.4909 -27.4578 -27.8017 PRESSURE: 471120 -171.122 22.8862 43.6948 2.68472 -79.8299 -121.656 72.3836 -101.208 -61.6927 GPRESSURE: 471120 -94.254 8.21701 36.7462 53.515 -29.1035 -138.766 145.831 -39.7096 -103.714 PRESSAVG: 471120 3.55427 79.252 71.84 84.1327 51.8952 -87.0606 67.8112 31.69 88.4668 GPRESSAVG: 471120 5.42853 76.2933 62.5598 72.4595 56.1696 -88.7338 64.2007 30.2448 82.9507 TIMING: 471120 CPU: 1425.33, 0.00294118/step Wall: 1425.33, 0.00294118/step, 0.0235948 hours remaining, 209.835938 MB of memory in use. ENERGY: 471120 699.1534 2072.3260 1992.9809 112.4906 -206177.1045 17814.6118 127.6872 0.0000 34063.3957 -149294.4588 297.4841 -183357.8545 -149202.1750 299.7041 -104.2148 -75.6903 556853.7183 47.9721 48.1830 PRESSURE: 471160 198.965 8.88665 35.7745 -9.8129 -72.7907 -133.744 25.2419 -127.74 -102.819 GPRESSURE: 471160 174.717 7.204 61.6119 -29.0658 -68.4869 -76.4165 45.2951 -205.12 19.0664 PRESSAVG: 471160 5.71819 114.379 -56.6735 90.2535 14.3478 -123.68 -40.2318 -130.476 -46.8204 GPRESSAVG: 471160 9.69912 109.973 -54.8261 98.9562 11.476 -111.149 -41.7679 -133.304 -48.8932 TIMING: 471160 CPU: 1425.44, 0.0029159/step Wall: 1425.44, 0.0029159/step, 0.0233596 hours remaining, 209.835938 MB of memory in use. ENERGY: 471160 731.9304 2093.6519 1995.3868 117.6706 -206443.3367 17884.5921 123.7531 0.0000 34172.5890 -149323.7628 298.4377 -183496.3519 -149219.3873 298.0325 7.7853 41.7656 555825.3037 -8.9181 -9.2393 PRESSURE: 471200 -182.152 -122.241 72.1188 -146.726 -125.64 -34.53 59.2458 -13.2752 -300.768 GPRESSURE: 471200 -139.555 -105.501 107.18 -233.25 -94.291 -77.4688 45.1853 -3.56754 -271.962 PRESSAVG: 471200 162.535 54.4124 5.97835 18.0536 27.3905 -48.641 -12.1886 -42.12 -148.383 GPRESSAVG: 471200 165.655 58.1997 7.31359 17.5331 28.1658 -49.3931 -8.70655 -47.2557 -151.964 TIMING: 471200 CPU: 1425.56, 0.00290771/step Wall: 1425.56, 0.00290772/step, 0.0232617 hours remaining, 209.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 471200 745.0039 2134.3616 1943.4796 120.6711 -206359.2529 17616.2538 131.1636 0.0000 34334.5278 -149333.7915 299.8520 -183668.3192 -149235.5737 298.3916 -202.8531 -168.6029 555716.9887 13.8475 13.9523 PRESSURE: 471240 123.837 101.622 56.1248 143.672 -6.38797 -43.5068 82.8591 -4.58489 -231.03 GPRESSURE: 471240 145.798 57.0137 26.9826 136.38 15.0301 -62.199 85.0614 -13.5817 -177.08 PRESSAVG: 471240 169.294 14.3448 28.7621 28.9634 4.25427 -2.97997 29.6878 32.4687 -162.986 GPRESSAVG: 471240 162.626 15.9019 17.5621 29.1613 7.32381 -4.43444 39.5191 23.6067 -158.792 TIMING: 471240 CPU: 1425.68, 0.0029236/step Wall: 1425.68, 0.0029236/step, 0.0233563 hours remaining, 209.835938 MB of memory in use. ENERGY: 471240 749.1072 2101.5055 1992.3641 116.9079 -206371.3423 17834.7773 120.1812 0.0000 34123.6973 -149332.8019 298.0107 -183456.4991 -149236.0638 298.7648 -37.8604 -5.4173 555991.8607 3.5209 3.7192 PRESSURE: 471280 24.8733 125.385 -58.3498 114.892 85.8672 -17.3927 -29.409 -8.48666 -380.154 GPRESSURE: 471280 46.7049 87.6811 11.7104 73.3765 151.045 -58.8141 -63.8163 37.7492 -357.954 PRESSAVG: 471280 234.372 22.2943 -66.4571 35.7638 -16.8215 -186.12 -37.9701 -163.34 -238.172 GPRESSAVG: 471280 240.533 17.8113 -55.42 37.1459 -22.3139 -197.502 -52.1805 -160.446 -238.142 TIMING: 471280 CPU: 1425.79, 0.00291577/step Wall: 1425.79, 0.00291577/step, 0.0232614 hours remaining, 209.835938 MB of memory in use. ENERGY: 471280 702.7287 2108.8289 1971.0872 111.8690 -206345.3097 17831.8075 114.0964 0.0000 34065.3982 -149439.4937 297.5016 -183504.8920 -149335.0905 297.5553 -89.8045 -53.4016 556950.0063 -6.8736 -6.6410 PRESSURE: 471320 -132.46 -76.5535 -209.71 -82.5777 -54.3066 -100.665 -65.7774 -36.0553 59.6272 GPRESSURE: 471320 -99.1679 -200.711 -357.616 -17.5191 -37.8499 -134.645 -2.09312 -108.228 109.026 PRESSAVG: 471320 -12.6768 14.1327 -32.974 5.84749 149.707 -73.5905 51.0918 -35.7011 -31.7586 GPRESSAVG: 471320 -18.881 12.3036 -35.8983 7.02474 149.149 -52.7829 50.8579 -37.3141 -24.0781 TIMING: 471320 CPU: 1425.91, 0.00292442/step Wall: 1425.91, 0.00292443/step, 0.0232979 hours remaining, 209.835938 MB of memory in use. ENERGY: 471320 732.1644 2056.2599 1996.7478 111.9390 -206341.5864 17882.9005 111.5798 0.0000 34114.1413 -149335.8539 297.9273 -183449.9951 -149237.0374 298.9321 -42.3798 -9.3307 557175.3687 35.0904 35.3965 PRESSURE: 471360 -342.039 237.048 -249.489 151.053 -78.7849 -6.63322 -1.74886 35.8101 -330.501 GPRESSURE: 471360 -323.83 199.012 -273.401 127.345 -10.071 -10.7695 -6.82958 67.8814 -313.657 PRESSAVG: 471360 38.6584 47.2098 -164.857 4.95397 44.3454 -59.2636 47.5645 -0.0240626 40.9016 GPRESSAVG: 471360 44.8753 58.7124 -162.084 -14.6487 40.7094 -71.5526 51.7803 -0.373707 37.2779 TIMING: 471360 CPU: 1426.03, 0.00295357/step Wall: 1426.03, 0.00295357/step, 0.0234973 hours remaining, 209.835938 MB of memory in use. ENERGY: 471360 732.2171 2044.2593 1988.8171 118.5145 -206057.9288 17614.5741 118.3618 0.0000 34102.0350 -149339.1500 297.8216 -183441.1850 -149242.1190 298.9476 -250.4416 -215.8527 557932.9622 41.3018 40.9542 PRESSURE: 471400 -210.621 -20.4831 -158.798 -119.849 -18.3729 -323.358 79.1086 -257.454 -214.086 GPRESSURE: 471400 -142.381 -16.5842 -150.213 -92.4231 -26.0694 -338.323 70.7824 -281.392 -184.243 PRESSAVG: 471400 60.0835 151.495 -324.035 52.1822 -12.2649 -198.649 -87.6202 -142.643 -67.2002 GPRESSAVG: 471400 60.3137 143.137 -324.435 63.0009 -10.2187 -197.462 -79.5379 -130.788 -69.4291 TIMING: 471400 CPU: 1426.15, 0.00292069/step Wall: 1426.15, 0.00292069/step, 0.0232032 hours remaining, 209.835938 MB of memory in use. ENERGY: 471400 718.2839 2112.7665 1975.8951 122.3032 -206166.6097 17776.6587 115.4726 0.0000 34034.3808 -149310.8489 297.2307 -183345.2297 -149217.4512 298.0944 -147.6933 -117.5643 558895.6792 -6.4605 -6.4447 PRESSURE: 471440 -239.73 131.258 -118.669 102.919 -81.8706 -116.354 -31.437 -38.0589 -38.2379 GPRESSURE: 471440 -214.382 75.0485 -152.386 98.6617 -38.0213 -113.883 63.8955 36.6996 3.35593 PRESSAVG: 471440 18.6682 19.7365 -171.827 -43.0152 27.9742 -70.8602 15.7959 -1.66393 -153.057 GPRESSAVG: 471440 17.15 28.7449 -175.858 -40.6856 26.7157 -75.4638 12.4571 -0.999533 -149.455 TIMING: 471440 CPU: 1426.26, 0.00293418/step Wall: 1426.26, 0.00293417/step, 0.0232778 hours remaining, 209.835938 MB of memory in use. ENERGY: 471440 728.5380 2097.1717 1958.2352 108.6354 -206032.8071 17668.0202 104.3612 0.0000 34078.0338 -149289.8117 297.6119 -183367.8455 -149195.4599 298.1713 -119.9461 -83.0158 557684.9372 -35.4717 -35.1964 PRESSURE: 471480 -8.56481 24.5967 87.9726 48.7298 -179.95 -38.4828 60.9356 -9.25759 -13.1029 GPRESSURE: 471480 56.515 -5.55646 89.4506 113.735 -160.071 27.8109 58.748 -6.97538 14.5206 PRESSAVG: 471480 57.5256 -41.5428 -69.6637 -45.2278 50.124 -29.8443 -47.7863 24.906 -9.12599 GPRESSAVG: 471480 58.4539 -59.7609 -70.0539 -47.677 50.6313 -29.8328 -57.5046 23.5275 -10.6859 TIMING: 471480 CPU: 1426.38, 0.00289985/step Wall: 1426.38, 0.00289986/step, 0.0229733 hours remaining, 209.835938 MB of memory in use. ENERGY: 471480 737.8407 2113.2563 1956.8358 114.6009 -206317.4161 17826.9713 112.7787 0.0000 34198.6522 -149256.4800 298.6653 -183455.1323 -149167.1546 298.2017 -67.2059 -29.6786 557807.3743 32.8412 32.7997 PRESSURE: 471520 -241.379 -108.98 25.7268 -108.428 116.168 -144.446 3.17577 -70.1842 -75.8028 GPRESSURE: 471520 -172.501 -106.188 -2.9711 -128.414 140.393 -187.768 20.7458 30.3871 -52.4801 PRESSAVG: 471520 -47.9682 -29.3178 -0.488105 -7.76089 49.4437 -32.0812 -26.3789 21.0902 -48.7175 GPRESSAVG: 471520 -50.7902 -11.1237 3.56513 -5.19976 54.3351 -30.4693 -31.5528 23.2523 -51.9379 TIMING: 471520 CPU: 1426.5, 0.00293511/step Wall: 1426.5, 0.00293511/step, 0.02322 hours remaining, 209.835938 MB of memory in use. ENERGY: 471520 715.6981 2088.5646 1949.6508 123.9229 -206448.3463 17963.4294 117.2634 0.0000 34156.2369 -149333.5802 298.2949 -183489.8172 -149240.8570 299.2249 -67.0047 -28.1958 557720.7800 -15.7473 -16.1310 PRESSURE: 471560 -253.804 -30.2507 -85.6179 -65.6172 100.428 10.7607 -58.3151 74.1808 -20.4443 GPRESSURE: 471560 -181.727 51.8106 -70.7423 -94.5763 128.638 45.4216 -31.2303 16.4979 -11.5203 PRESSAVG: 471560 -180.251 -14.8465 21.9892 -37.7843 212.675 -95.8665 20.2371 -36.8539 86.1385 GPRESSAVG: 471560 -179.6 -22.3244 15.915 -43.1178 213.729 -95.9094 23.6088 -46.6652 86.0994 TIMING: 471560 CPU: 1426.61, 0.0029592/step Wall: 1426.61, 0.0029592/step, 0.0233777 hours remaining, 209.835938 MB of memory in use. ENERGY: 471560 718.5686 2071.1542 1981.0850 129.1519 -206619.2293 17873.5585 121.0568 0.0000 34415.0430 -149309.6115 300.5551 -183724.6544 -149213.6244 299.1524 -57.9398 -21.5363 557770.1768 39.5209 40.0762 PRESSURE: 471600 229.246 153.437 63.6371 107.835 -31.498 63.0983 81.6033 98.4582 -212.119 GPRESSURE: 471600 253.028 146.957 105.966 90.3884 -23.0922 65.6115 65.5631 126.732 -152.382 PRESSAVG: 471600 -8.68141 69.613 9.02629 29.6698 -24.6623 122.115 41.3877 177.151 -4.05214 GPRESSAVG: 471600 -9.035 67.4938 20.2926 33.0071 -32.7808 122.417 49.2674 182.883 5.03281 TIMING: 471600 CPU: 1426.73, 0.00300032/step Wall: 1426.73, 0.00300032/step, 0.0236692 hours remaining, 209.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 471600 714.7848 2095.5655 1978.3257 121.4388 -206548.4527 17938.1543 123.6897 0.0000 34288.5268 -149287.9671 299.4502 -183576.4938 -149187.2434 298.4736 -4.7903 25.8511 557893.9565 -12.4653 -12.2610 PRESSURE: 471640 -119.615 17.6693 96.5585 -45.7673 129.146 -90.8613 82.5009 -95.8813 151.127 GPRESSURE: 471640 -35.9133 30.1609 92.4041 -111.309 183.322 -105.887 36.7487 -74.8848 112.282 PRESSAVG: 471640 -32.0844 122.768 35.3683 71.8914 67.7042 11.2878 48.0732 23.1773 -19.8476 GPRESSAVG: 471640 -28.0978 129.995 30.8749 72.8392 70.969 17.4238 47.7954 18.3643 -25.4078 TIMING: 471640 CPU: 1426.85, 0.00290716/step Wall: 1426.85, 0.00290716/step, 0.0229019 hours remaining, 209.835938 MB of memory in use. ENERGY: 471640 737.9598 2098.5535 1978.5970 110.9080 -206558.5975 18086.8898 114.6048 0.0000 34074.7803 -149356.3045 297.5835 -183431.0847 -149272.6906 298.0250 53.5525 86.5636 557420.8861 5.2574 5.8211 PRESSURE: 471680 26.969 132.085 57.2463 55.8234 177.611 75.2298 -13.9181 48.8508 41.3528 GPRESSURE: 471680 64.7938 99.5362 72.9109 -6.03471 163.741 -5.10448 -14.5027 35.5036 111.191 PRESSAVG: 471680 -96.4068 46.5371 159.177 -28.8694 135.404 40.1216 113.052 27.6552 18.6537 GPRESSAVG: 471680 -93.5388 43.449 154.995 -29.0017 135.649 33.2142 114.822 26.5074 15.284 TIMING: 471680 CPU: 1426.97, 0.00293268/step Wall: 1426.97, 0.00293269/step, 0.0230705 hours remaining, 209.835938 MB of memory in use. ENERGY: 471680 753.5907 2077.1529 1981.8381 117.7005 -206654.6753 18165.9965 112.2976 0.0000 33973.4096 -149472.6894 296.6982 -183446.0990 -149380.8333 297.5741 81.9775 113.2421 557695.1578 19.2168 19.1314 PRESSURE: 471720 151.819 122.645 245.25 27.6462 109.866 122.445 132.65 72.3167 45.8125 GPRESSURE: 471720 183.038 99.7646 205.308 53.3942 127.317 148.99 141.539 43.0494 100.494 PRESSAVG: 471720 8.82716 41.3302 153.206 -42.4019 -24.8404 21.9767 62.2592 -8.61715 99.3217 GPRESSAVG: 471720 3.53821 41.6827 148.25 -39.9868 -22.9578 37.4438 63.2607 -4.54129 103.065 TIMING: 471720 CPU: 1427.09, 0.00291853/step Wall: 1427.09, 0.00291853/step, 0.0229266 hours remaining, 209.835938 MB of memory in use. ENERGY: 471720 705.7407 2103.0745 1963.6033 125.1913 -206759.8492 18165.3988 111.3698 0.0000 34115.3294 -149470.1414 297.9377 -183585.4708 -149367.5499 297.8644 102.4992 136.9495 557458.7651 27.7695 27.8818 PRESSURE: 471760 -92.7082 41.1031 121.836 -21.364 -78.0068 -72.0049 48.071 -89.1347 103.174 GPRESSURE: 471760 -89.6098 64.3851 114.634 -92.4738 -62.2441 -156.606 -13.5254 -109.176 192.32 PRESSAVG: 471760 -71.1017 137.782 157.083 62.4454 -87.1862 18.657 49.8134 -29.2866 25.9454 GPRESSAVG: 471760 -69.8661 140.307 165.851 62.0902 -91.8522 5.23673 48.5515 -29.1531 29.0329 TIMING: 471760 CPU: 1427.2, 0.00290008/step Wall: 1427.2, 0.00290008/step, 0.0227495 hours remaining, 209.835938 MB of memory in use. ENERGY: 471760 731.1766 2099.1179 1977.0238 113.7631 -206611.6636 17977.9781 116.8030 0.0000 34235.8927 -149359.9083 298.9906 -183595.8010 -149258.6568 297.5420 -22.5135 13.4886 556684.4023 -44.1142 -44.2285 PRESSURE: 471800 -451.086 91.3179 -34.7845 5.5209 54.5078 103.45 -36.2341 0.676353 -35.4328 GPRESSURE: 471800 -427.737 32.8456 -52.1229 -6.31493 76.4867 220.04 6.72797 -24.0276 24.1887 PRESSAVG: 471800 -234.275 6.11988 73.1137 -67.4943 3.70156 98.6401 44.1148 53.5221 225.234 GPRESSAVG: 471800 -233.146 1.37538 64.2395 -72.8545 3.77282 106.988 44.877 57.2436 224.722 TIMING: 471800 CPU: 1427.32, 0.002905/step Wall: 1427.32, 0.002905/step, 0.0227558 hours remaining, 209.835938 MB of memory in use. ENERGY: 471800 734.1471 2078.3500 1970.4431 116.0371 -206304.9152 17798.3417 119.9624 0.0000 34101.8452 -149385.7886 297.8199 -183487.6338 -149300.3520 297.8991 -144.0038 -109.0205 557905.8481 -1.7800 -1.5506 PRESSURE: 471840 35.6908 212.666 21.641 192.163 -253.223 274.849 100.97 209.39 -207.68 GPRESSURE: 471840 45.3826 187.869 56.5555 98.0497 -207.381 387.584 34.2859 140.987 -164.878 PRESSAVG: 471840 -129.718 115.581 0.57314 52.3017 -5.35293 167.809 39.3489 59.8059 43.058 GPRESSAVG: 471840 -128.65 122.297 2.6619 40.863 -4.78372 164.225 38.9012 57.6245 41.4539 TIMING: 471840 CPU: 1427.43, 0.00289613/step Wall: 1427.43, 0.00289613/step, 0.0226542 hours remaining, 209.835938 MB of memory in use. ENERGY: 471840 723.8430 2121.3884 1975.8467 109.9336 -206227.2890 17744.8491 116.8546 0.0000 34097.5514 -149337.0223 297.7824 -183434.5737 -149242.5989 299.0658 -141.7375 -108.9589 557866.1058 -30.6708 -30.6600 PRESSURE: 471880 -65.455 -26.6047 -140.278 14.3838 -436.939 -180.958 -4.30004 -122.285 -337.36 GPRESSURE: 471880 -13.498 -3.16178 -85.6587 25.9231 -391.176 -202.15 -56.606 -94.6082 -326.53 PRESSAVG: 471880 73.2483 35.7468 -91.0091 51.4353 -19.5317 16.1227 23.6444 33.372 -12.0961 GPRESSAVG: 471880 69.7916 27.4734 -87.3184 73.6947 -17.1057 17.1481 27.0007 29.0567 -10.7285 TIMING: 471880 CPU: 1427.55, 0.00290179/step Wall: 1427.55, 0.00290179/step, 0.0226662 hours remaining, 209.835938 MB of memory in use. ENERGY: 471880 761.8488 2029.7918 1970.2868 99.7535 -206153.2232 17623.1388 122.9436 0.0000 34142.7207 -149402.7391 298.1769 -183545.4599 -149304.8049 298.9607 -279.9179 -243.7345 557875.5065 13.8735 13.9858 PRESSURE: 471920 257.126 3.5773 -158.629 96.9448 -235.968 -152.901 -58.8847 -33.0899 -342.631 GPRESSURE: 471920 295.123 -86.1915 -179.144 148.569 -231.535 -142.905 -111.19 -40.2615 -294.108 PRESSAVG: 471920 199.739 44.2272 -155.892 112.575 -188.038 -145.14 -22.8155 -53.676 -36.5992 GPRESSAVG: 471920 202.931 50.6487 -150.577 108.798 -187.103 -151.692 -31.0798 -52.5577 -40.7196 TIMING: 471920 CPU: 1427.67, 0.00291018/step Wall: 1427.67, 0.00291018/step, 0.0226994 hours remaining, 209.835938 MB of memory in use. ENERGY: 471920 734.1832 2093.0116 1986.7266 98.3346 -206439.4553 17860.6311 124.3222 0.0000 34118.4580 -149423.7880 297.9650 -183542.2460 -149319.5689 297.4095 -107.1577 -76.8398 557265.7874 -8.2994 -8.2972 PRESSURE: 471960 76.6796 49.1956 -17.7502 101.97 7.50824 52.6399 3.81002 95.4025 226.191 GPRESSURE: 471960 127.364 58.2181 -77.0618 155.644 81.9878 10.4286 46.6168 99.8263 210.552 PRESSAVG: 471960 66.3576 -132.571 -31.119 -47.4601 -43.1121 -145.971 35.6258 -62.0377 -142.393 GPRESSAVG: 471960 67.5417 -132.266 -45.5009 -56.417 -42.3722 -137.987 42.3823 -65.8397 -143.699 TIMING: 471960 CPU: 1427.78, 0.0028878/step Wall: 1427.78, 0.0028878/step, 0.0224927 hours remaining, 209.835938 MB of memory in use. ENERGY: 471960 732.1453 2130.4222 1935.8079 113.2281 -206791.8787 18114.6386 113.8648 0.0000 34281.9668 -149369.8050 299.3929 -183651.7717 -149276.3144 298.6663 103.4594 139.9679 556384.5803 -39.7158 -39.5098 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 472000 WRITING COORDINATES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 472000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 472000 137.266 -227.465 -146.072 -276.199 -65.7341 -39.383 -132.02 16.2315 74.4556 GPRESSURE: 472000 161.194 -203.884 -212.514 -274.622 -11.9852 -86.0772 -84.5356 79.4869 85.6662 PRESSAVG: 472000 46.1049 92.8091 -128.608 100.372 124.035 -18.6967 -113.95 28.7207 -23.9336 GPRESSAVG: 472000 45.4351 96.8766 -132.794 105.873 122.199 -28.4006 -113.312 38.7197 -20.9263 TIMING: 472000 CPU: 1427.96, 0.00445019/step Wall: 1427.96, 0.00445019/step, 0.0346126 hours remaining, 209.835938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 472000 757.2243 2072.2627 1950.9183 122.2288 -206586.1182 18083.4280 112.3577 0.0000 34131.0489 -149356.6495 298.0749 -183487.6984 -149258.5417 298.0723 48.6623 78.2917 556697.4280 48.7354 48.9025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 472000 PRESSURE: 472040 31.3163 63.7495 -199.746 -80.4129 -52.8359 -194.25 -124.57 -123.075 148.216 GPRESSURE: 472040 102.116 -10.862 -202.888 -96.1728 71.2837 -162.794 -148.144 -141.908 47.5466 PRESSAVG: 472040 9.04394 -14.8872 -73.5119 -124.569 -81.1909 -68.3452 -46.8034 -15.3615 -10.8936 GPRESSAVG: 472040 11.8737 -22.6172 -47.6819 -129.974 -82.145 -70.621 -55.8706 -22.7088 -13.1189 TIMING: 472040 CPU: 1428.08, 0.00302515/step Wall: 1428.08, 0.00302515/step, 0.0234953 hours remaining, 209.835938 MB of memory in use. ENERGY: 472040 725.0942 2093.2282 1967.3680 121.7090 -206144.3029 17759.3777 111.0954 0.0000 34062.9533 -149303.4771 297.4802 -183366.4304 -149202.1511 298.0932 42.2321 73.6486 557379.1548 -27.6802 -27.7967 PRESSURE: 472080 -26.8826 312.791 -76.4388 171.136 -106.761 -78.6514 98.5754 20.0561 -71.5426 GPRESSURE: 472080 27.9137 329.455 -89.8219 186.351 -92.2711 -78.6201 133.267 -23.5894 -54.9551 PRESSAVG: 472080 6.07775 86.272 -87.0973 -52.2768 -147.089 -103.874 53.1212 -14.5913 151.907 GPRESSAVG: 472080 8.23256 79.5388 -98.3056 -42.5177 -152.184 -98.2574 55.09 -10.7004 154.725 TIMING: 472080 CPU: 1428.2, 0.00295013/step Wall: 1428.2, 0.00295013/step, 0.0228799 hours remaining, 209.835938 MB of memory in use. ENERGY: 472080 703.5668 2068.0439 1957.2070 116.0922 -206083.7201 17662.6573 123.0404 0.0000 34101.3899 -149351.7226 297.8159 -183453.1125 -149250.9007 297.8299 -68.3953 -39.7708 558101.2952 3.6318 3.5911 PRESSURE: 472120 -360.89 78.6491 -173.37 -10.0718 -124.035 -206.84 -24.9573 -68.211 -41.665 GPRESSURE: 472120 -306.356 114.951 -109.214 -23.6899 -79.7845 -252.6 -50.8917 -73.07 -51.8133 PRESSAVG: 472120 -24.5163 204.252 -124.41 86.848 73.6762 -161.279 57.7951 -54.7424 -24.6191 GPRESSAVG: 472120 -31.7523 212.044 -124.109 83.8271 85.1743 -166.258 60.2057 -51.2941 -28.4117 TIMING: 472120 CPU: 1428.32, 0.00295805/step Wall: 1428.32, 0.00295805/step, 0.0229085 hours remaining, 209.835938 MB of memory in use. ENERGY: 472120 750.0373 2096.9672 1952.1763 106.8689 -206186.3326 17586.6822 124.0047 0.0000 34281.0916 -149288.5043 299.3853 -183569.5960 -149196.2696 299.5738 -175.5300 -145.9846 558539.1621 8.1803 8.3368 PRESSURE: 472160 -375.813 -27.9646 96.0581 -65.6355 -133.066 -281.357 193.767 -167.597 -61.9828 GPRESSURE: 472160 -287.692 35.1346 50.2472 -38.3328 -160.763 -368.415 207.094 -41.447 -23.1877 PRESSAVG: 472160 -191.869 66.7584 -53.1573 14.8669 25.3052 -171.455 45.7116 -34.3827 99.407 GPRESSAVG: 472160 -188.403 56.8051 -59.6449 31.2231 16.8612 -166.328 45.7848 -40.5283 105.099 TIMING: 472160 CPU: 1428.43, 0.00294423/step Wall: 1428.43, 0.00294423/step, 0.0227687 hours remaining, 209.835938 MB of memory in use. ENERGY: 472160 731.9982 2049.6365 1950.4181 116.3042 -205966.1746 17568.2271 107.1512 0.0000 34204.8000 -149237.6393 298.7190 -183442.4393 -149145.0760 298.9895 -190.2873 -157.2140 558121.6432 -22.3856 -22.1476 PRESSURE: 472200 -42.6648 1.02522 -134.304 -7.96064 -380.914 41.2657 -39.9356 98.1464 357.247 GPRESSURE: 472200 8.27555 17.2702 -176.032 -11.0352 -336.756 -59.926 -35.7153 103.702 358.954 PRESSAVG: 472200 29.9567 -99.5585 8.42735 -129.791 -241.249 -131.678 120.456 -42.8765 156.809 GPRESSAVG: 472200 29.8592 -87.9876 8.31037 -145.882 -238.119 -140.904 120.947 -38.0063 153.254 TIMING: 472200 CPU: 1428.55, 0.00291835/step Wall: 1428.55, 0.00291835/step, 0.0225362 hours remaining, 209.835938 MB of memory in use. ENERGY: 472200 725.2465 2058.6711 1950.2235 115.1007 -206432.0411 17947.2585 112.0927 0.0000 34212.2802 -149311.1679 298.7844 -183523.4481 -149216.8030 298.6504 -22.1108 10.1577 557127.7496 -18.1610 -18.3354 PRESSURE: 472240 217.073 7.61464 148.962 38.4773 -383.148 -38.6333 109.326 37.8063 -143.427 GPRESSURE: 472240 207.346 37.8027 268.885 75.0941 -291.215 -35.2403 -46.5273 -43.338 -120.233 PRESSAVG: 472240 71.564 -79.431 39.9059 -63.9352 -196.618 22.8595 51.7173 83.5248 78.1721 GPRESSAVG: 472240 68.4003 -90.5391 51.9717 -66.5175 -195.77 32.6095 47.1717 82.5765 79.6898 TIMING: 472240 CPU: 1428.67, 0.00290041/step Wall: 1428.67, 0.00290041/step, 0.0223654 hours remaining, 209.835938 MB of memory in use. ENERGY: 472240 727.6838 2016.4599 1970.3924 122.0407 -206152.9315 17828.0424 120.8757 0.0000 34070.4154 -149297.0213 297.5454 -183367.4367 -149201.5039 298.2128 -103.1673 -68.0341 558078.5521 -15.6272 -15.8932 PRESSURE: 472280 229.749 138.199 -32.1666 157.251 -108.402 37.0921 -88.9856 119.45 -169.962 GPRESSURE: 472280 308.924 107.408 41.5993 210.871 -63.3454 4.24874 -79.0527 179.526 -199.329 PRESSAVG: 472280 60.8676 80.7535 98.567 104.223 -12.7674 -29.6853 38.4249 62.0858 -41.5777 GPRESSAVG: 472280 64.2608 86.6089 90.4245 103.125 -11.0713 -20.9326 49.2519 47.2521 -45.6623 TIMING: 472280 CPU: 1428.78, 0.00291791/step Wall: 1428.78, 0.00291791/step, 0.0224679 hours remaining, 209.835938 MB of memory in use. ENERGY: 472280 785.2274 2075.9173 1977.9698 113.8401 -206524.7689 18114.4974 118.3961 0.0000 34112.6646 -149226.2563 297.9144 -183338.9209 -149128.1805 298.0823 -16.2050 15.4165 557103.0281 2.1742 2.5090 LDB: ============= START OF LOAD BALANCING ============== 1432.19 LDB: ============== END OF LOAD BALANCING =============== 1432.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1432.19 PRESSURE: 472320 -126.49 158.229 201.049 174.315 -174.063 -39.1969 63.2534 17.6176 -229.302 GPRESSURE: 472320 -88.7819 115.635 143.34 223.551 -139.225 -63.7495 22.5183 14.494 -193.584 PRESSAVG: 472320 5.6815 115.585 60.8503 132.319 10.0009 -15.8586 -28.3047 44.3035 -51.1653 GPRESSAVG: 472320 6.18706 112.78 63.3383 143.964 11.5867 -24.4381 -33.7211 50.3156 -52.8738 TIMING: 472320 CPU: 1428.9, 0.00294574/step Wall: 1428.9, 0.00294574/step, 0.0226495 hours remaining, 207.066406 MB of memory in use. ENERGY: 472320 703.2432 2101.9159 1979.8069 113.8228 -205673.3872 17460.0141 109.9113 0.0000 33970.2195 -149234.4534 296.6704 -183204.6729 -149144.5161 299.0171 -176.6183 -140.5302 558027.8366 -11.8276 -11.7000 PRESSURE: 472360 52.319 15.1899 137.422 -44.1246 245.672 -12.5341 -16.4849 6.45835 -214.96 GPRESSURE: 472360 62.0535 98.8678 106.979 -113.488 259.96 -18.6761 -19.3846 11.4241 -143.218 PRESSAVG: 472360 -9.71236 77.3813 14.337 67.4044 131.735 -132.269 -124.925 -74.1534 -37.8153 GPRESSAVG: 472360 -12.029 87.8457 8.73519 60.1522 123.479 -136.9 -123.874 -66.5806 -27.1836 TIMING: 472360 CPU: 1429.02, 0.00295683/step Wall: 1429.02, 0.00295683/step, 0.0227019 hours remaining, 207.269531 MB of memory in use. ENERGY: 472360 720.0106 2069.2395 1993.8013 119.8720 -205923.6654 17773.4123 116.9894 0.0000 33916.4445 -149213.8957 296.2007 -183130.3402 -149123.0905 297.9456 27.6771 59.5986 558001.0659 28.0692 28.0890 LDB: ============= START OF LOAD BALANCING ============== 1432.49 LDB: Largest compute 4820 load 0.028497 is 24.2% of average load 0.117847 LDB: Average compute 0.001719 is 1.5% of average load 0.117847 LDB: TIME 1432.49 LOAD: AVG 0.117847 MAX 0.161068 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.27 MB LDB: TIME 1432.49 LOAD: AVG 0.117847 MAX 0.161068 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.301 MB LDB: TIME 1432.49 LOAD: AVG 0.117847 MAX 0.161068 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1432.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1432.5 PRESSURE: 472400 -3.60614 19.8981 138.438 -112.868 -136.666 135.508 48.4084 144.367 -163.861 GPRESSURE: 472400 -9.22416 15.8249 110.6 -29.8491 -87.7742 128.203 60.7241 104.358 -103.149 PRESSAVG: 472400 122.401 110.779 141.587 10.7515 8.51911 36.1953 10.3937 54.7734 -191.498 GPRESSAVG: 472400 120.967 95.6894 152.571 23.387 10.1472 42.8146 11.913 46.5475 -192.445 TIMING: 472400 CPU: 1429.14, 0.00312651/step Wall: 1429.14, 0.00312652/step, 0.02397 hours remaining, 207.785156 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: 472400 742.9175 2100.0458 1977.9948 113.6702 -206252.5263 17731.1593 116.9149 0.0000 34346.4317 -149123.3921 299.9559 -183469.8238 -149026.2717 298.5478 -101.3775 -66.7159 557976.1438 -20.1927 -20.4436 PRESSURE: 472440 -150.088 142.105 -126.853 -20.0542 -181.719 -139.861 -117.833 -212.323 -6.87706 GPRESSURE: 472440 -103.788 171.519 -116.684 12.261 -142.201 -133.43 -85.5977 -243.671 11.1324 PRESSAVG: 472440 -10.1518 -32.6181 48.9721 -199.321 12.7318 92.116 11.7288 50.1131 -32.7357 GPRESSAVG: 472440 -9.04033 -29.0452 36.8183 -201.959 18.6817 91.4184 23.3452 50.3925 -38.1806 TIMING: 472440 CPU: 1429.26, 0.00291792/step Wall: 1429.26, 0.00291791/step, 0.0223382 hours remaining, 207.785156 MB of memory in use. ENERGY: 472440 696.9305 2079.6772 1962.9012 117.8650 -205822.7803 17521.9975 111.8813 0.0000 34021.5718 -149309.9558 297.1188 -183331.5276 -149210.2088 298.4108 -112.8947 -78.2857 558340.3963 -10.0519 -9.5131 PRESSURE: 472480 -159.467 28.1632 -43.865 -94.1321 -49.6 142.173 24.5618 82.6173 246.515 GPRESSURE: 472480 -185.267 -15.3904 -25.1851 -144.371 -4.20406 127.341 9.26083 -32.4823 319.099 PRESSAVG: 472480 82.3076 154.752 -117.794 10.1892 -36.1765 -13.5373 -72.3518 -86.5047 -29.1307 GPRESSAVG: 472480 81.6603 157.841 -111.416 9.61739 -39.4874 -17.951 -85.7296 -75.1649 -25.3875 TIMING: 472480 CPU: 1429.38, 0.00291684/step Wall: 1429.38, 0.00291685/step, 0.0222977 hours remaining, 207.785156 MB of memory in use. ENERGY: 472480 720.4478 2072.1157 1959.1658 117.7149 -206384.9288 17943.2448 115.6804 0.0000 34163.7029 -149292.8567 298.3601 -183456.5596 -149192.9782 297.9641 12.4828 43.2093 558593.9788 5.6668 5.5951 PRESSURE: 472520 45.2394 100.853 -151.944 45.0372 -17.4644 41.422 -72.4278 -45.914 -196.132 GPRESSURE: 472520 84.7554 117.454 -111.805 -2.57106 -29.3283 59.203 -145.939 -39.9503 -126.042 PRESSAVG: 472520 -74.6815 -10.525 -119.163 -100.518 62.2737 111.248 -35.0368 31.0211 12.7969 GPRESSAVG: 472520 -70.034 -12.7302 -120.433 -107.562 62.0221 109.899 -33.3712 27.3304 9.84614 TIMING: 472520 CPU: 1429.5, 0.00294092/step Wall: 1429.5, 0.00294092/step, 0.022449 hours remaining, 207.785156 MB of memory in use. ENERGY: 472520 726.5569 2060.7527 1956.1698 134.1347 -206141.7474 17658.2882 124.2360 0.0000 34265.9311 -149215.6780 299.2529 -183481.6090 -149116.4296 297.6506 -56.1189 -23.5384 558058.9180 0.1297 0.6114 PRESSURE: 472560 -358.516 48.8162 108.51 113.559 -227.229 84.5999 160.911 -45.7601 -167.228 GPRESSURE: 472560 -345.052 29.9626 89.0587 77.9806 -155.665 124.326 110.851 -67.2219 -144.764 PRESSAVG: 472560 18.5625 30.4322 -30.9526 23.6641 -42.8871 57.1611 31.5269 -50.6666 -61.3729 GPRESSAVG: 472560 14.8288 31.0027 -27.9049 25.9798 -40.9273 67.0728 37.8548 -59.2415 -59.1947 TIMING: 472560 CPU: 1429.61, 0.00295037/step Wall: 1429.61, 0.00295037/step, 0.0224883 hours remaining, 207.785156 MB of memory in use. ENERGY: 472560 739.6271 2098.7327 2002.5804 124.8083 -206031.7998 17495.9689 139.4190 0.0000 34227.5416 -149203.1219 298.9176 -183430.6635 -149107.7887 298.7898 -250.9909 -215.1603 559142.4749 -28.5658 -28.4310 PRESSURE: 472600 -46.4138 -126.535 6.55106 17.7808 204.857 70.0807 39.2452 40.2699 218.268 GPRESSURE: 472600 28.3615 -20.9501 28.3741 -36.0458 219.423 125.345 -0.465249 -3.74197 231.235 PRESSAVG: 472600 -61.8525 -1.26615 -41.9034 116.691 -43.9566 103.013 -6.48421 12.2894 109.01 GPRESSAVG: 472600 -64.9041 7.89125 -33.8968 114.479 -38.8963 102.038 -20.8727 15.4277 105.667 TIMING: 472600 CPU: 1429.73, 0.00294185/step Wall: 1429.73, 0.00294185/step, 0.0223907 hours remaining, 207.785156 MB of memory in use. ENERGY: 472600 726.8437 2078.9521 1965.0067 118.1126 -206515.4581 18055.6530 119.2971 0.0000 34297.3343 -149154.2585 299.5272 -183451.5928 -149057.6015 298.6144 125.5705 159.6730 558430.9789 1.0671 0.6221 PRESSURE: 472640 -38.6237 -1.98672 9.46683 97.6979 190.821 11.2949 65.6276 20.9854 198.911 GPRESSURE: 472640 11.9592 -36.8812 65.8233 125.888 207.107 85.9054 36.5058 -16.4956 236.342 PRESSAVG: 472640 -166.998 -171.268 29.2834 -49.7654 217.617 55.1464 72.394 52.4056 79.5165 GPRESSAVG: 472640 -161.505 -174.179 12.6657 -48.7754 205.517 51.0839 90.0776 46.4048 86.49 TIMING: 472640 CPU: 1429.85, 0.00292189/step Wall: 1429.85, 0.00292189/step, 0.0222063 hours remaining, 207.785156 MB of memory in use. ENERGY: 472640 720.5283 2050.9011 1960.2301 113.0558 -206117.8745 17885.8977 118.5400 0.0000 34189.3829 -149079.3387 298.5844 -183268.7216 -148984.6057 298.6545 117.0361 151.8028 558922.9182 43.3785 43.5008 PRESSURE: 472680 -379.688 23.1622 8.97032 106.109 -35.4944 -42.9033 39.5464 -61.3765 23.3388 GPRESSURE: 472680 -325.218 -43.1304 -81.9753 104.847 -29.4443 -37.3215 92.7275 -16.4272 64.0971 PRESSAVG: 472680 -180.472 43.8255 -12.39 135.816 -8.95275 -80.9243 45.1247 -67.6611 30.4092 GPRESSAVG: 472680 -187.227 46.7194 -7.73215 136.019 -1.15029 -86.8457 46.2299 -45.0455 28.6715 TIMING: 472680 CPU: 1429.97, 0.00292918/step Wall: 1429.97, 0.00292918/step, 0.0222292 hours remaining, 207.785156 MB of memory in use. ENERGY: 472680 761.9894 2058.3119 1970.1304 113.3779 -206171.3414 17809.4804 115.1506 0.0000 34246.6018 -149096.2991 299.0841 -183342.9009 -148994.7985 298.2427 -130.6144 -96.8549 559550.3126 -53.0052 -53.2353 PRESSURE: 472720 11.6068 -28.0431 89.7479 1.79304 81.287 30.6691 27.6396 -19.4719 304.806 GPRESSURE: 472720 66.4743 -91.1405 87.5288 49.452 140.026 71.453 107.032 16.9841 297.387 PRESSAVG: 472720 -17.3496 38.9648 72.0191 91.2643 44.6197 -59.794 51.151 -113.404 29.9224 GPRESSAVG: 472720 -14.3001 42.255 65.5794 90.6037 48.0713 -50.0089 65.4005 -131.622 23.2401 TIMING: 472720 CPU: 1430.08, 0.00291815/step Wall: 1430.08, 0.00291815/step, 0.0221131 hours remaining, 207.785156 MB of memory in use. ENERGY: 472720 711.4942 2115.2292 1956.4555 108.1243 -206607.2902 18097.4597 114.0088 0.0000 34422.2682 -149082.2505 300.6182 -183504.5187 -148981.5231 299.4210 132.5668 167.9626 558297.4014 19.0642 19.0038 PRESSURE: 472760 -226.557 -210.117 124.222 -208.179 -56.0068 22.9889 19.7992 -81.0525 143.329 GPRESSURE: 472760 -204.016 -226.547 88.7021 -199.152 -31.2999 7.00902 -10.8636 -92.7584 190.153 PRESSAVG: 472760 -60.7355 -10.2244 126.187 6.2653 -13.7952 78.8 48.2282 7.2119 125.427 GPRESSAVG: 472760 -65.0771 -20.8894 134.955 4.73625 -15.7415 78.3014 27.104 11.8244 131.993 TIMING: 472760 CPU: 1430.2, 0.00289649/step Wall: 1430.2, 0.00289649/step, 0.0219168 hours remaining, 207.785156 MB of memory in use. ENERGY: 472760 723.0242 2053.6065 1946.0290 111.5088 -206338.8328 17889.8266 122.8361 0.0000 34409.3487 -149082.6529 300.5054 -183492.0016 -148980.8714 299.3079 -46.4118 -15.0544 558941.5980 16.9653 17.0583 PRESSURE: 472800 184.733 107.631 240.026 138.081 414.537 235.922 138.164 203.292 89.2044 GPRESSURE: 472800 234.857 74.8123 196.746 145.294 402.147 211.214 184.919 236.939 154.747 PRESSAVG: 472800 -126.373 -22.6209 83.0457 -5.70596 -8.42101 174.301 -24.7758 95.8891 69.9945 GPRESSAVG: 472800 -121.544 -17.649 78.6579 -1.70817 -13.5154 177.217 -29.6864 96.9205 70.2912 TIMING: 472800 CPU: 1430.32, 0.00292828/step Wall: 1430.32, 0.00292828/step, 0.0221248 hours remaining, 207.785156 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: 472800 739.2948 2116.7138 1962.1659 115.3134 -206676.2698 18322.8067 110.9474 0.0000 34279.7779 -149029.2499 299.3738 -183309.0278 -148941.8150 299.9862 229.4917 263.9170 558122.3671 -21.5997 -21.5893 PRESSURE: 472840 78.7479 -9.92641 -222.859 51.9616 122.667 -35.2604 -298.871 -17.4728 254.083 GPRESSURE: 472840 134.211 -40.6854 -242.967 4.79335 132.765 -54.2852 -333.653 41.9279 280.637 PRESSAVG: 472840 -21.6244 28.9738 -22.3325 83.7056 -3.87082 -5.36188 -118.957 -5.67416 -0.813893 GPRESSAVG: 472840 -19.5231 27.8588 -15.9284 81.1202 -3.81692 -12.0337 -118.703 -6.15994 -2.1552 TIMING: 472840 CPU: 1430.43, 0.00291258/step Wall: 1430.43, 0.00291258/step, 0.0219738 hours remaining, 207.785156 MB of memory in use. ENERGY: 472840 709.9250 2109.2138 1943.8349 114.4311 -206476.4035 18116.8670 105.3860 0.0000 34327.7836 -149048.9621 299.7931 -183376.7457 -148963.4264 299.5887 151.8324 182.5375 558078.0049 -8.7697 -8.4984 PRESSURE: 472880 236.663 -29.6634 156.555 20.6039 -78.1854 -118.152 104.098 -119.884 -86.3365 GPRESSURE: 472880 240.073 -118.336 102.24 70.9541 -20.5062 -86.8646 80.8217 -53.1622 -46.5674 PRESSAVG: 472880 27.5916 -51.6698 27.4142 0.466169 -63.2715 -93.0502 -23.4468 -90.6331 52.2939 GPRESSAVG: 472880 27.1283 -43.7302 29.8376 -0.1602 -57.9348 -92.9361 -23.5058 -87.8815 47.5971 TIMING: 472880 CPU: 1430.55, 0.00289285/step Wall: 1430.55, 0.00289284/step, 0.0217928 hours remaining, 207.785156 MB of memory in use. ENERGY: 472880 713.4453 2075.7169 1960.1242 115.8704 -206383.1380 18110.1473 106.6147 0.0000 34223.4614 -149077.7578 298.8820 -183301.2192 -148977.4987 299.8785 24.0470 57.6665 558853.5309 5.5380 5.5969 PRESSURE: 472920 76.8855 202.975 -47.102 186.348 -159.237 -36.9575 -75.9153 -72.5895 97.1246 GPRESSURE: 472920 116.894 232.096 -55.1371 108.042 -126.953 -3.37275 -15.756 -30.7786 112.851 PRESSAVG: 472920 225.425 123.096 179.205 140.26 -43.9918 -35.2902 109.708 -37.6298 -180.173 GPRESSAVG: 472920 226.595 117.918 172.201 141.333 -44.5579 -33.2972 109.145 -51.2195 -181.019 TIMING: 472920 CPU: 1430.66, 0.00290566/step Wall: 1430.66, 0.00290566/step, 0.021857 hours remaining, 207.785156 MB of memory in use. ENERGY: 472920 723.8857 2064.7945 1961.3602 115.9555 -206289.7296 18050.2986 107.3241 0.0000 34102.2647 -149163.8462 297.8236 -183266.1109 -149066.7382 299.2675 4.9245 34.2639 558858.2074 0.4203 0.3395 PRESSURE: 472960 -272.737 -112.4 -37.9983 -100.737 -347.221 53.5985 62.3534 31.3514 181.676 GPRESSURE: 472960 -204.27 -159.545 -113.93 -74.9072 -332.895 25.7854 141.925 71.1836 193.757 PRESSAVG: 472960 49.8505 -34.4641 -47.0798 -45.6541 -160.276 -6.61371 15.2204 -33.9506 96.4904 GPRESSAVG: 472960 46.434 -38.6156 -52.9757 -55.9519 -159.815 -13.9079 17.6286 -28.0447 100.767 TIMING: 472960 CPU: 1430.78, 0.00291201/step Wall: 1430.78, 0.00291201/step, 0.0218724 hours remaining, 207.785156 MB of memory in use. ENERGY: 472960 734.9889 2082.1088 1958.4448 112.7416 -206126.3123 17710.7735 112.9980 0.0000 34192.3312 -149221.9255 298.6101 -183414.2566 -149129.4811 298.4826 -146.0938 -114.4691 559043.2599 -4.6449 -4.2048 PRESSURE: 473000 -128.754 283.393 9.80402 291.369 -30.5678 132.572 99.9886 110.503 128.619 GPRESSURE: 473000 -108.711 280.148 70.6371 271.174 14.9546 115.743 87.4624 113.354 142.24 PRESSAVG: 473000 -120.813 35.3934 -68.3841 53.6063 68.5452 8.15907 26.3963 -21.6158 96.6587 GPRESSAVG: 473000 -119.34 44.2163 -51.6294 55.6733 61.9302 10.5986 28.2688 -15.6907 101.524 TIMING: 473000 CPU: 1430.9, 0.00292445/step Wall: 1430.9, 0.00292444/step, 0.0219333 hours remaining, 207.785156 MB of memory in use. ENERGY: 473000 726.5618 2079.6405 1995.3188 122.9342 -206026.8750 17665.9703 101.2527 0.0000 34103.6697 -149231.5270 297.8358 -183335.1967 -149130.7744 298.8101 -10.2342 16.1612 558483.2142 14.7968 14.7049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 473000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 473000 WRITING COORDINATES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 473000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 473040 -265.409 -29.4943 -107.77 -19.5555 96.4962 55.8614 -37.6001 115.293 15.1186 GPRESSURE: 473040 -246.603 -37.8665 -74.3073 -18.9458 130.557 30.8124 0.437174 159.903 64.9971 PRESSAVG: 473040 -80.1129 110.496 -60.43 130.982 30.9058 19.9814 22.4363 24.7554 39.4891 GPRESSAVG: 473040 -80.8064 109.434 -68.0957 137.972 34.7496 38.0649 22.6224 21.7623 37.5913 TIMING: 473040 CPU: 1431.07, 0.0044085/step Wall: 1431.07, 0.0044085/step, 0.0330147 hours remaining, 208.074219 MB of memory in use. ENERGY: 473040 719.7792 2065.6568 1985.8538 116.8450 -206067.5029 17656.3537 106.4564 0.0000 34167.2046 -149249.3534 298.3907 -183416.5580 -149159.4842 298.4857 -51.2647 -17.0163 558288.9564 -3.2393 -2.8218 PRESSURE: 473080 -172.503 -97.3565 -6.79154 -55.3999 -159.857 -119.169 76.7412 -46.635 -125.686 GPRESSURE: 473080 -147.792 -76.6645 4.41181 -69.8867 -132.086 -146.826 44.2436 -22.1454 -84.5793 PRESSAVG: 473080 -0.171279 -41.705 -12.5386 -16.0887 47.1343 -71.0311 60.4389 9.8752 54.521 GPRESSAVG: 473080 0.692244 -45.1588 -13.2202 -10.0124 48.5746 -83.0317 49.3528 13.1048 51.9305 TIMING: 473080 CPU: 1431.19, 0.00293345/step Wall: 1431.19, 0.00293345/step, 0.0219357 hours remaining, 208.074219 MB of memory in use. ENERGY: 473080 730.2069 2099.0010 1937.6081 115.3187 -205878.5810 17483.0881 117.1006 0.0000 34109.2004 -149287.0572 297.8841 -183396.2576 -149190.3043 298.1091 -152.6820 -121.4859 558999.8019 33.8280 33.7324 PRESSURE: 473120 -22.2781 -45.379 -188.807 -22.1934 70.0148 56.9961 -90.8751 27.284 -214.493 GPRESSURE: 473120 36.077 -0.388431 -272.944 -28.4882 80.7221 43.1755 -5.06003 -11.7419 -176.661 PRESSAVG: 473120 -113.655 -11.5672 -77.1914 24.1562 44.8042 67.6548 23.6436 88.9029 -38.579 GPRESSAVG: 473120 -107.948 -8.47274 -74.905 23.2751 39.9057 72.3856 35.6037 84.1152 -38.8985 TIMING: 473120 CPU: 1431.31, 0.00292482/step Wall: 1431.31, 0.00292482/step, 0.0218387 hours remaining, 208.074219 MB of memory in use. ENERGY: 473120 714.5164 2149.8777 1980.6632 125.7945 -206138.2553 17824.3485 114.8392 0.0000 33953.9902 -149274.2256 296.5286 -183228.2158 -149172.5532 297.3820 -55.5854 -19.9539 558367.9565 -35.8100 -35.6470 PRESSURE: 473160 -25.9642 84.8367 26.785 120.853 308.13 125.591 83.1853 86.4244 -215.631 GPRESSURE: 473160 31.6447 176.773 2.16694 103.408 280.268 125.691 122.094 91.0203 -148.786 PRESSAVG: 473160 102.624 37.8435 -85.7216 67.0201 202.025 27.9357 6.15 2.22282 -146.257 GPRESSAVG: 473160 91.7194 38.3877 -94.2034 62.3071 205.477 22.5751 4.90439 -2.95951 -139.867 TIMING: 473160 CPU: 1431.43, 0.00293131/step Wall: 1431.43, 0.00293131/step, 0.0218546 hours remaining, 208.074219 MB of memory in use. ENERGY: 473160 699.2130 2099.2773 1967.0443 122.6376 -206238.7756 17873.8938 114.2946 0.0000 34088.5317 -149273.8833 297.7036 -183362.4150 -149170.7527 297.6406 22.1782 54.3757 557423.7976 52.7972 52.4434 PRESSURE: 473200 63.4191 -34.0619 -108.861 49.0979 -52.0654 87.8427 -123.554 77.8584 -197.504 GPRESSURE: 473200 132.566 -15.3963 -52.9532 -18.0795 -32.3483 101.66 -177.219 85.4264 -182.695 PRESSAVG: 473200 35.4863 -1.13817 -27.165 61.2407 151.935 38.5942 -14.958 13.2768 -185.208 GPRESSAVG: 473200 42.6905 1.67557 -28.4409 57.3989 154.53 37.6659 -10.3028 15.2477 -194.819 TIMING: 473200 CPU: 1431.54, 0.00292676/step Wall: 1431.54, 0.00292676/step, 0.0217881 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 473200 753.8510 2064.6729 1972.9405 102.4200 -206416.8926 17938.7662 116.0888 0.0000 34211.5272 -149256.6260 298.7778 -183468.1532 -149153.3401 299.0472 -62.0502 -27.4923 556475.6486 0.7380 0.8004 PRESSURE: 473240 212.469 18.3209 -142.922 63.073 40.3953 -85.7574 -99.3608 -11.8379 -14.0541 GPRESSURE: 473240 242.515 38.0069 -155.669 49.2008 107.284 -82.2539 -96.4132 -66.1936 -12.2346 PRESSAVG: 473240 136.66 -44.7357 -70.5068 24.4977 -26.6227 -31.8727 -68.2854 6.48693 -138.876 GPRESSAVG: 473240 134.983 -56.1565 -74.6926 27.5375 -27.7097 -29.0007 -68.728 7.85232 -135.319 TIMING: 473240 CPU: 1431.66, 0.00291228/step Wall: 1431.66, 0.00291228/step, 0.0216479 hours remaining, 208.074219 MB of memory in use. ENERGY: 473240 707.4488 2102.0236 1976.6019 108.4152 -206575.4983 17959.6548 119.4499 0.0000 34251.5161 -149350.3881 299.1270 -183601.9042 -149256.8974 299.9376 79.6033 112.5214 556325.3987 -9.6128 -9.3485 PRESSURE: 473280 44.441 -20.1181 -71.8817 -69.6294 -388.038 -0.628746 25.1924 -12.4824 29.9498 GPRESSURE: 473280 112.444 -12.2103 -105.033 -122.632 -345.585 28.5625 103.545 15.1271 24.511 PRESSAVG: 473280 136.378 4.14666 -42.5766 -1.52876 -101.099 -64.564 37.3774 -18.32 -37.1552 GPRESSAVG: 473280 139.492 7.91418 -41.4327 4.62471 -102.878 -70.6699 36.2902 -18.6906 -38.6002 TIMING: 473280 CPU: 1431.78, 0.00291396/step Wall: 1431.78, 0.00291396/step, 0.021628 hours remaining, 208.074219 MB of memory in use. ENERGY: 473280 729.8309 2145.7249 1953.1003 114.7798 -206486.1209 17974.8487 119.9042 0.0000 34124.9398 -149322.9922 298.0216 -183447.9320 -149225.8756 299.4617 -104.5490 -69.5436 557822.7746 -0.6253 -0.6620 PRESSURE: 473320 35.4528 48.3115 -107.691 -101.005 -241.658 333.512 -67.7234 238.245 175.082 GPRESSURE: 473320 53.5957 33.9118 -174.391 -83.8511 -191.756 366.508 -57.1901 317.032 208.964 PRESSAVG: 473320 104.445 18.0291 -46.0303 -84.2805 -193.949 113.506 15.7425 41.2522 83.3674 GPRESSAVG: 473320 104.82 17.6598 -36.6326 -95.6245 -195.851 113.923 21.075 47.8508 84.3777 TIMING: 473320 CPU: 1431.89, 0.00288028/step Wall: 1431.89, 0.00288028/step, 0.0213461 hours remaining, 208.074219 MB of memory in use. ENERGY: 473320 725.1765 2057.5951 1962.1958 92.9976 -206337.3618 17832.8102 108.8248 0.0000 34187.9050 -149369.8567 298.5715 -183557.7617 -149269.0556 298.2870 -10.3743 23.6014 557228.7452 -2.0454 -2.2179 PRESSURE: 473360 -13.667 119.927 -55.8033 -20.5129 -114.893 233.775 -116.849 74.7569 579.627 GPRESSURE: 473360 -4.5339 60.776 -68.2582 2.44657 -126.322 328.283 -183.874 39.3887 675.526 PRESSAVG: 473360 -95.2003 21.8178 -99.6312 -118.151 -276.611 141.547 -95.8547 13.6526 320.143 GPRESSAVG: 473360 -92.984 23.3036 -102.828 -110.083 -275.612 146.706 -96.216 12.8488 316.085 TIMING: 473360 CPU: 1432.01, 0.00289641/step Wall: 1432.01, 0.00289641/step, 0.0214334 hours remaining, 208.074219 MB of memory in use. ENERGY: 473360 732.0984 2065.9944 1976.4729 105.0219 -206502.4360 17953.4580 113.1192 0.0000 34181.5430 -149374.7283 298.5159 -183556.2713 -149278.1693 298.8463 150.3557 181.5568 556315.9808 -17.2229 -17.5037 PRESSURE: 473400 -13.2588 -57.5447 241.567 -161.749 102.614 -59.6555 107.804 -252.138 240.829 GPRESSURE: 473400 15.2104 -90.5318 312.23 -243.451 124.415 -115.174 -15.4911 -186.101 285.119 PRESSAVG: 473400 51.018 64.5189 94.8729 -75.1017 -142.32 137.929 -10.9454 -33.4832 162.611 GPRESSAVG: 473400 46.6606 69.7008 92.2279 -77.6138 -142.877 133.591 -21.512 -42.2604 168.974 TIMING: 473400 CPU: 1432.12, 0.00290104/step Wall: 1432.12, 0.00290104/step, 0.0214355 hours remaining, 208.074219 MB of memory in use. ENERGY: 473400 763.6895 2096.9984 1950.3789 104.1493 -206649.9113 17971.6791 119.7076 0.0000 34211.4747 -149431.8338 298.7773 -183643.3085 -149336.2908 298.6153 110.0614 141.5814 556118.5683 23.7698 24.2527 PRESSURE: 473440 -122.552 -49.6716 9.41113 -53.2442 185.99 231.712 -118.067 100.179 -125.916 GPRESSURE: 473440 -85.7262 -27.4686 38.5545 -105.114 209.607 211.846 -105.009 29.9617 -87.5088 PRESSAVG: 473440 -93.705 20.9432 157.025 -35.6378 -23.6608 118.025 23.7196 -42.0483 60.9898 GPRESSAVG: 473440 -96.6279 25.971 167.126 -38.188 -21.894 127.386 14.5571 -37.9673 60.9248 TIMING: 473440 CPU: 1432.24, 0.00291494/step Wall: 1432.24, 0.00291494/step, 0.0215058 hours remaining, 208.074219 MB of memory in use. ENERGY: 473440 727.3942 2091.2575 1945.1803 109.7785 -206302.1911 17764.1105 121.8152 0.0000 34156.9010 -149385.7540 298.3007 -183542.6550 -149288.3785 297.6208 -20.8258 12.1239 557455.3782 -18.7920 -19.1991 PRESSURE: 473480 -168.502 -16.8385 -159.14 51.7105 -75.292 66.5913 -265.946 8.88709 -9.6041 GPRESSURE: 473480 -139.264 -33.0318 -134.126 100.616 -9.53917 6.47901 -336.143 19.7498 -5.48762 PRESSAVG: 473480 -83.8652 -20.4537 27.5705 22.5601 25.6885 165.593 -87.1385 69.948 -37.983 GPRESSAVG: 473480 -80.4089 -18.392 24.0277 23.0341 22.8264 159.076 -82.0714 68.0557 -37.451 TIMING: 473480 CPU: 1432.36, 0.00291987/step Wall: 1432.36, 0.00291987/step, 0.0215097 hours remaining, 208.074219 MB of memory in use. ENERGY: 473480 740.5417 2083.1174 1938.3774 118.4922 -206072.9766 17716.7739 113.8965 0.0000 33937.5448 -149424.2327 296.3850 -183361.7774 -149329.0730 296.4682 -84.4659 -51.4304 557813.1218 -32.0532 -31.6778 PRESSURE: 473520 66.0066 -115.246 55.6361 -9.97534 374.286 71.3251 -72.1606 24.855 131.787 GPRESSURE: 473520 122.662 -118.016 96.129 -54.2464 391.472 114.744 -95.545 -25.1282 159.85 PRESSAVG: 473520 -107.927 -88.8421 10.3824 -2.13982 75.4486 48.3283 -111.824 -5.58362 -43.9762 GPRESSAVG: 473520 -104.359 -97.2092 8.85808 -0.830771 76.4845 52.038 -111.144 -5.08893 -47.5741 TIMING: 473520 CPU: 1432.47, 0.00294194/step Wall: 1432.47, 0.00294194/step, 0.0216396 hours remaining, 208.074219 MB of memory in use. ENERGY: 473520 705.6932 2062.4018 1967.2040 122.4592 -206731.0140 18269.4415 112.4903 0.0000 34129.2573 -149362.0666 298.0593 -183491.3239 -149260.2507 297.2739 190.6932 224.6613 556932.3050 -25.4849 -25.1495 PRESSURE: 473560 77.7279 56.7349 -82.2076 149.224 -28.1734 73.3233 -106.168 67.5358 228.629 GPRESSURE: 473560 133.498 123.519 -42.0495 71.0807 -4.48166 144.546 -90.475 8.13014 254.073 PRESSAVG: 473560 96.3246 -92.8321 -10.7137 19.5652 -159.712 89.0486 -78.4371 65.2363 62.0029 GPRESSAVG: 473560 91.2151 -100.265 -16.6505 21.8126 -155.184 86.3597 -73.4115 61.7348 64.2761 TIMING: 473560 CPU: 1432.59, 0.00289236/step Wall: 1432.59, 0.00289236/step, 0.0212427 hours remaining, 208.074219 MB of memory in use. ENERGY: 473560 745.9128 2077.3663 1945.6752 121.0499 -206596.1430 18050.1828 112.9803 0.0000 34190.0353 -149352.9404 298.5901 -183542.9757 -149251.2447 298.5715 92.7280 127.6964 557244.8086 -0.4614 0.1023 PRESSURE: 473600 299.607 70.4106 -150.511 83.0045 -9.97732 -238.924 -108.546 -143.695 55.3807 GPRESSURE: 473600 326.842 91.3356 -132.197 90.2239 8.4769 -363.416 -104.621 -131.924 106.023 PRESSAVG: 473600 133.42 -49.0594 -79.4455 -3.96915 -178.357 -33.5906 -84.9447 -0.40409 75.6659 GPRESSAVG: 473600 131.612 -49.5744 -78.5607 2.16325 -175.435 -31.587 -82.889 3.60014 73.8522 TIMING: 473600 CPU: 1432.71, 0.00290767/step Wall: 1432.71, 0.00290767/step, 0.0213229 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 473600 744.7427 2048.5943 1970.6858 117.1893 -206905.4141 18116.3178 108.7413 0.0000 34428.4645 -149370.6783 300.6723 -183799.1428 -149274.2075 298.8993 115.0034 147.1139 555748.1233 10.2429 10.0098 PRESSURE: 473640 -20.62 -17.7214 -104.652 10.0511 337.666 69.4363 -31.3919 228.979 -161.585 GPRESSURE: 473640 88.3496 -18.4515 -120.243 -69.9657 329.305 62.0154 -34.1838 233.687 -177.012 PRESSAVG: 473640 144.416 29.9459 -131.81 47.1996 -15.1984 -37.9296 -53.4862 96.8267 -82.8999 GPRESSAVG: 473640 150.683 23.3927 -137.373 44.6789 -26.6677 -41.5364 -49.9487 96.1282 -78.8795 TIMING: 473640 CPU: 1432.82, 0.00294232/step Wall: 1432.82, 0.00294232/step, 0.0215443 hours remaining, 208.074219 MB of memory in use. ENERGY: 473640 725.4664 2054.1559 1957.9776 105.4668 -206575.9980 18062.4218 118.7194 0.0000 34237.9890 -149313.8011 299.0089 -183551.7901 -149208.8455 298.2113 51.8206 80.2141 555497.9826 15.4392 15.0454 PRESSURE: 473680 -56.0809 16.1104 102.329 19.4366 -244.61 -119.71 127.835 -29.3138 -57.0393 GPRESSURE: 473680 -59.4083 68.2059 69.5541 31.1895 -239 -158.072 155.462 16.3261 36.3996 PRESSAVG: 473680 -65.3877 32.3933 -47.1113 50.7911 -9.43765 -137.832 -3.15873 -0.154541 103.882 GPRESSAVG: 473680 -66.7156 47.5984 -41.848 44.3605 -2.63871 -129.275 -6.75044 -2.31777 98.7542 TIMING: 473680 CPU: 1432.94, 0.00295445/step Wall: 1432.94, 0.00295445/step, 0.0216003 hours remaining, 208.074219 MB of memory in use. ENERGY: 473680 743.9593 2106.3560 1977.7247 110.7478 -206091.7593 17691.3140 118.4933 0.0000 34042.3860 -149300.7783 297.3006 -183343.1643 -149205.0750 298.3308 -119.2434 -87.3361 556286.0889 9.6855 9.8000 PRESSURE: 473720 -58.3357 -29.0806 64.9764 -31.685 -182.839 -165.176 28.9378 -123.617 -286.946 GPRESSURE: 473720 -46.1531 -136.514 88.6725 50.4279 -153.666 -197.572 74.2235 -91.439 -239.808 PRESSAVG: 473720 88.9219 41.6187 63.9464 33.2783 -163.878 -106.739 56.9835 -57.3314 22.1554 GPRESSAVG: 473720 89.6589 39.7977 73.4249 34.4303 -164.217 -122.305 58.9569 -48.3651 21.4065 TIMING: 473720 CPU: 1433.06, 0.00290189/step Wall: 1433.06, 0.00290189/step, 0.0211838 hours remaining, 208.074219 MB of memory in use. ENERGY: 473720 701.6003 2104.8431 1964.3962 110.8725 -205865.1310 17506.0030 108.2067 0.0000 34109.4414 -149259.7679 297.8862 -183369.2093 -149163.3592 298.2760 -176.0403 -146.5423 556032.0354 -17.6004 -17.7172 PRESSURE: 473760 -107.701 -198.145 -31.8558 -200.897 -188.627 -130.624 -77.9489 -131.106 -6.53578 GPRESSURE: 473760 -73.9868 -87.2617 19.4088 -207.023 -105.319 -74.5001 -67.5778 -196.968 -11.6423 PRESSAVG: 473760 -73.849 -6.68242 27.2089 -8.98755 -25.9487 -25.2403 -6.66999 7.12907 79.2557 GPRESSAVG: 473760 -71.5998 -12.6209 22.4087 -8.98956 -25.5953 -6.60526 -8.34671 -2.85553 76.3828 TIMING: 473760 CPU: 1433.17, 0.00292286/step Wall: 1433.17, 0.00292286/step, 0.0213044 hours remaining, 208.074219 MB of memory in use. ENERGY: 473760 779.0519 2087.0057 1962.1771 123.0928 -205921.6290 17568.1120 111.5841 0.0000 34014.2309 -149276.3745 297.0547 -183290.6054 -149181.9090 298.6518 -100.9547 -63.6495 555775.2225 -6.8473 -6.9374 PRESSURE: 473800 36.259 42.4876 -60.5008 15.9855 -255.652 140.015 -125.598 2.98256 41.8351 GPRESSURE: 473800 71.4836 66.8284 -75.6273 13.5341 -208.117 55.3505 -167.558 51.0639 52.3576 PRESSAVG: 473800 96.8297 1.15287 118.819 -20.7863 -44.0917 -2.06027 55.5725 -84.3103 -40.1798 GPRESSAVG: 473800 94.5089 -0.0302218 105.226 -18.5343 -45.9134 -17.0511 58.597 -74.1968 -36.4904 TIMING: 473800 CPU: 1433.29, 0.00295109/step Wall: 1433.29, 0.00295109/step, 0.0214774 hours remaining, 208.074219 MB of memory in use. ENERGY: 473800 722.6666 2009.8390 1975.6315 116.3395 -205735.7741 17436.3601 107.8385 0.0000 34124.4317 -149242.6674 298.0171 -183367.0991 -149145.5244 298.8533 -59.1859 -28.0918 555080.9813 4.1861 4.0350 PRESSURE: 473840 -594.371 -164.034 71.6019 -180.386 44.3766 195.506 33.4931 31.0308 -558.287 GPRESSURE: 473840 -534.047 -65.2254 80.2561 -167.489 -0.236454 154.2 -89.5252 52.6769 -470.032 PRESSAVG: 473840 80.2408 -24.0105 70.8112 -45.0139 5.01012 73.868 20.8082 -74.8549 57.7305 GPRESSAVG: 473840 79.1081 -15.0776 82.3757 -48.7221 -0.041585 84.0451 12.8498 -87.821 63.919 TIMING: 473840 CPU: 1433.41, 0.00293958/step Wall: 1433.41, 0.00293958/step, 0.021361 hours remaining, 208.074219 MB of memory in use. ENERGY: 473840 753.5644 2090.2352 1959.5482 119.9742 -205606.5354 17341.2001 118.3710 0.0000 34055.1259 -149168.5164 297.4119 -183223.6424 -149080.1650 298.6111 -369.4270 -334.7721 556463.2741 47.6605 47.6618 PRESSURE: 473880 -12.8989 43.3825 77.6788 46.7122 -17.3143 70.5851 87.6204 -195.427 -169.309 GPRESSURE: 473880 -69.1372 64.4934 -26.4899 36.5941 77.164 45.9839 135.36 -167.411 -98.6114 PRESSAVG: 473880 36.1257 -6.22734 -52.1485 -14.669 -4.77656 225.97 -63.8728 10.0023 -88.5482 GPRESSAVG: 473880 35.5156 -4.03967 -55.3213 -5.28231 -2.29882 225.394 -65.9504 18.9507 -89.8422 TIMING: 473880 CPU: 1433.53, 0.00292106/step Wall: 1433.53, 0.00292106/step, 0.0211939 hours remaining, 208.074219 MB of memory in use. ENERGY: 473880 728.8658 2116.4524 1961.1931 114.1466 -206332.5896 17822.5444 108.2282 0.0000 34238.3222 -149242.8370 299.0118 -183481.1592 -149153.6143 299.0852 -66.5075 -30.1949 555954.9157 -19.0663 -18.8751 PRESSURE: 473920 33.7946 -52.9669 26.7078 -40.1404 19.1336 104.107 12.1552 -29.6749 -295.8 GPRESSURE: 473920 96.1625 72.5628 -66.266 -167.529 2.88201 140.672 56.0294 48.8358 -235.413 PRESSAVG: 473920 -40.7152 -5.7715 61.2847 0.328593 61.9672 184.918 50.3831 -21.238 -85.4351 GPRESSAVG: 473920 -38.3032 -7.3433 62.3498 -20.3962 65.3715 188.64 59.4722 -18.8641 -91.7442 TIMING: 473920 CPU: 1433.64, 0.0029196/step Wall: 1433.64, 0.00291961/step, 0.0211509 hours remaining, 208.074219 MB of memory in use. ENERGY: 473920 721.9008 2105.6851 1967.7416 123.7112 -206280.8723 17642.2245 112.6503 0.0000 34369.0362 -149237.9227 300.1533 -183606.9589 -149138.8736 299.2355 -80.9572 -45.4563 556686.2776 -21.3944 -21.5586 PRESSURE: 473960 1.63709 32.5322 316.129 41.9398 -128.546 75.7899 293.619 86.9264 142.263 GPRESSURE: 473960 39.7034 30.9957 267.028 21.6649 -47.1729 67.3819 306.293 145.967 128.485 PRESSAVG: 473960 38.8496 -53.415 73.3743 -51.901 -16.6424 87.3224 38.9267 49.8269 -48.4691 GPRESSAVG: 473960 46.4465 -63.2068 74.9667 -44.748 -16.1043 72.4854 44.1953 49.7875 -55.5417 TIMING: 473960 CPU: 1433.76, 0.00292527/step Wall: 1433.76, 0.00292526/step, 0.0211594 hours remaining, 208.074219 MB of memory in use. ENERGY: 473960 781.1413 2116.7512 1970.6566 112.6965 -206683.6635 17996.5200 109.4478 0.0000 34389.1685 -149207.2815 300.3292 -183596.4500 -149110.9923 298.7205 5.1180 40.3386 555890.3089 -8.7540 -8.3998 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 474000 WRITING COORDINATES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 474000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 474000 98.2998 45.9734 68.0489 46.0256 283.35 -168.413 29.5881 -107.875 162.315 GPRESSURE: 474000 161.175 -24.0174 49.0301 96.8052 229.226 -280.484 -48.5226 -45.6803 257.785 PRESSAVG: 474000 53.183 97.0436 123.653 107.23 97.2562 -65.3671 98.4227 -34.7333 20.4078 GPRESSAVG: 474000 45.9603 102.471 121.606 103.485 95.6661 -55.9404 85.6553 -37.7339 29.9687 TIMING: 474000 CPU: 1434.05, 0.00717815/step Wall: 1434.05, 0.00717815/step, 0.0518422 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 474000 748.4145 2126.7659 1954.8942 123.8273 -206382.5746 18107.6371 101.9362 0.0000 33994.7343 -149224.3651 296.8845 -183219.0994 -149130.8786 298.6646 181.3214 216.0617 556630.4060 56.9490 57.1984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 474000 PRESSURE: 474040 -177.321 -9.51453 45.2991 21.2234 -129.414 -46.6222 139.143 11.1011 -51.0437 GPRESSURE: 474040 -160.054 -38.2529 138.111 68.4775 -58.5807 -98.3354 131.948 35.3575 -34.8581 PRESSAVG: 474040 -107.008 41.8287 25.3006 57.9098 100.475 -132.258 49.6154 -90.6488 6.74234 GPRESSAVG: 474040 -111.835 41.2415 33.9866 64.7299 97.7678 -140.595 46.3349 -89.2362 13.1777 TIMING: 474040 CPU: 1434.21, 0.00395445/step Wall: 1434.21, 0.00395445/step, 0.028516 hours remaining, 208.074219 MB of memory in use. ENERGY: 474040 778.1088 2106.1051 1964.1192 115.9788 -206329.4163 17586.8733 110.2739 0.0000 34486.8029 -149181.1543 301.1818 -183667.9572 -149085.6522 299.0666 -119.2596 -84.4977 556358.4887 0.0698 -0.2966 PRESSURE: 474080 -118.906 -2.78008 -99.1743 59.3359 -131.612 -2.44259 84.4704 95.8256 -204.269 GPRESSURE: 474080 -133.502 -49.4124 -42.5456 95.6702 -109.61 -9.38205 104.944 134.974 -109.052 PRESSAVG: 474080 33.5599 -20.0829 -113.405 32.0281 -145.111 -50.8719 43.8733 35.8436 82.1045 GPRESSAVG: 474080 35.6116 -29.4947 -117.811 41.33 -140.653 -38.3416 49.8071 29.5173 76.167 TIMING: 474080 CPU: 1434.32, 0.00292429/step Wall: 1434.32, 0.00292429/step, 0.0210549 hours remaining, 208.074219 MB of memory in use. ENERGY: 474080 714.6776 2157.6672 1986.6420 136.0748 -205876.9603 17408.3227 118.2639 0.0000 34213.0978 -149142.2143 298.7915 -183355.3121 -149045.8181 299.6382 -151.5954 -117.3877 556623.3307 -9.8156 -9.6250 PRESSURE: 474120 -182.849 -69.9576 -268.048 -19.4065 -95.0789 -246.126 -73.1548 -170.957 -162.227 GPRESSURE: 474120 -193.725 -36.0666 -299.974 -64.5091 -41.0345 -258.025 -4.60294 -180.971 -99.3705 PRESSAVG: 474120 -55.8862 -147.434 -171.626 -98.2111 -8.51113 -133.776 19.2791 -34.6147 90.7305 GPRESSAVG: 474120 -51.0079 -135.355 -166.395 -112.01 -9.55853 -142.642 19.4732 -25.1221 84.704 TIMING: 474120 CPU: 1434.44, 0.00291397/step Wall: 1434.44, 0.00291397/step, 0.0209482 hours remaining, 208.074219 MB of memory in use. ENERGY: 474120 749.3733 2067.5540 1969.1539 123.8672 -205909.7206 17529.9621 119.0647 0.0000 34307.0936 -149043.6517 299.6124 -183350.7454 -148939.0335 299.6820 -146.7181 -111.3766 556016.5034 8.7777 8.0459 PRESSURE: 474160 29.0356 116.724 -34.5513 177.432 -85.4875 -342.458 67.7949 -162.142 144.474 GPRESSURE: 474160 67.9651 160.094 -14.5881 197.54 -65.4321 -221.541 92.51 -177.983 200.591 PRESSAVG: 474160 -61.2194 20.1946 -30.3762 71.503 2.76179 -284.102 117.542 -156.344 -15.4991 GPRESSAVG: 474160 -60.7914 10.8127 -37.9519 84.2859 0.828853 -274.084 106.807 -168.484 -12.5564 TIMING: 474160 CPU: 1434.55, 0.0028897/step Wall: 1434.55, 0.0028897/step, 0.0207416 hours remaining, 208.074219 MB of memory in use. ENERGY: 474160 725.6603 2049.4184 1962.4953 116.2195 -206381.5862 17882.3400 111.8673 0.0000 34467.2975 -149066.2878 301.0115 -183533.5853 -148970.1113 298.7183 29.3405 67.7080 556179.1913 -24.6522 -24.1730 PRESSURE: 474200 -7.89343 72.7544 -188.625 71.2956 -247.61 -184.312 -138.595 72.4621 -86.3746 GPRESSURE: 474200 91.5515 26.2291 -161.46 58.7033 -222.382 -117.167 -176.383 3.61146 -106.902 PRESSAVG: 474200 191.959 -1.87967 -23.2347 38.806 -166.862 -228.393 65.2718 -18.1002 11.2435 GPRESSAVG: 474200 192.141 3.03352 -14.6728 31.1319 -170.317 -228.049 63.3174 -24.052 14.4109 TIMING: 474200 CPU: 1434.67, 0.00291728/step Wall: 1434.67, 0.00291728/step, 0.0209072 hours remaining, 208.074219 MB of memory in use. ENERGY: 474200 747.9095 2079.1201 1972.7635 124.9890 -206176.4648 17742.0080 108.5635 0.0000 34279.5568 -149121.5545 299.3719 -183401.1113 -149024.6048 298.7577 -113.9594 -79.2442 556994.2126 12.1133 12.0784 PRESSURE: 474240 520.619 -113.517 159.073 -165.983 359.034 -158.023 63.9122 17.3414 -62.2533 GPRESSURE: 474240 495.261 -37.8281 144.826 -185.622 433.684 -106.683 131.174 -22.1803 -17.0716 PRESSAVG: 474240 46.4078 65.6557 -10.8196 27.2926 117.115 -165.336 -32.4688 54.3387 -179.856 GPRESSAVG: 474240 40.7598 70.1781 -11.8845 28.3229 120.033 -162.584 -28.3849 57.1579 -177.697 TIMING: 474240 CPU: 1434.79, 0.00291413/step Wall: 1434.79, 0.00291413/step, 0.0208522 hours remaining, 208.074219 MB of memory in use. ENERGY: 474240 733.3718 2060.3177 1964.4952 121.8831 -206768.8714 18376.5358 118.1487 0.0000 34268.2934 -149125.8258 299.2735 -183394.1191 -149031.3315 299.0936 272.4663 303.9578 555661.1259 -5.4444 -5.6349 PRESSURE: 474280 70.13 12.7912 425.192 -43.0957 38.2021 -50.117 253.534 -66.4429 46.7431 GPRESSURE: 474280 95.641 -72.2034 385.118 -109.631 126.831 -58.0181 237.371 -132.033 42.6314 PRESSAVG: 474280 95.3532 -25.8281 301.477 -78.8317 131.462 -76.4021 157.346 23.9858 -17.2661 GPRESSAVG: 474280 92.5707 -29.9012 291.764 -75.203 135.778 -88.4682 168.876 39.013 -19.4468 TIMING: 474280 CPU: 1434.91, 0.0029496/step Wall: 1434.91, 0.0029496/step, 0.0210732 hours remaining, 208.074219 MB of memory in use. ENERGY: 474280 750.7562 2076.6697 1965.5371 112.3386 -206516.2735 18114.9181 124.9937 0.0000 34213.2331 -149157.8270 298.7927 -183371.0601 -149053.6732 298.5713 51.6917 88.3680 556223.8624 69.8496 69.6340 PRESSURE: 474320 -181.241 146.994 79.8806 102.201 441.224 241.425 -31.5667 116.109 341.021 GPRESSURE: 474320 -133.53 181.053 119.43 107.148 471.893 238.93 60.7493 138.365 364.284 PRESSAVG: 474320 -0.736568 43.0658 193.699 -9.45576 76.8587 117.694 41.6537 32.8235 -47.218 GPRESSAVG: 474320 2.30932 53.8489 195.884 -9.01119 72.2421 125.49 34.0519 17.5493 -45.787 TIMING: 474320 CPU: 1435.02, 0.00291461/step Wall: 1435.02, 0.00291461/step, 0.0207909 hours remaining, 208.074219 MB of memory in use. ENERGY: 474320 738.5714 2020.1660 1989.5200 112.7479 -206324.9249 18034.6249 123.3583 0.0000 34139.5598 -149166.3765 298.1493 -183305.9363 -149071.6491 298.4567 200.3345 234.2155 556107.7418 9.6347 9.5881 PRESSURE: 474360 -43.4 2.85488 46.1918 -4.93216 -82.7281 138.614 52.9208 23.9676 -167.79 GPRESSURE: 474360 -24.3228 11.9366 145.413 -57.4035 -44.802 111.633 15.9499 -23.514 -126.41 PRESSAVG: 474360 -57.1604 107.959 33.7539 67.0371 33.2164 189.467 -20.4071 45.8181 25.022 GPRESSAVG: 474360 -54.298 102.128 50.0093 66.7655 30.9693 180.296 -27.0858 54.5248 25.7329 TIMING: 474360 CPU: 1435.14, 0.0029168/step Wall: 1435.14, 0.0029168/step, 0.0207741 hours remaining, 208.074219 MB of memory in use. ENERGY: 474360 729.1025 2107.7647 1974.4664 114.4180 -206200.8311 17740.7744 118.4790 0.0000 34275.1344 -149140.6918 299.3333 -183415.8262 -149040.8692 298.6621 -97.9726 -65.1781 557277.6716 0.3594 0.8014 PRESSURE: 474400 -252.495 -105.407 -187.463 -72.3772 -228.646 -6.12716 -117.621 -42.1513 38.5195 GPRESSURE: 474400 -221.841 -112.481 -178.504 -137.371 -177.855 -28.0434 -123.009 -54.9959 62.6209 PRESSAVG: 474400 -9.37148 -76.221 -12.1664 -53.0065 -102.965 23.5864 45.3953 -63.3483 78.8381 GPRESSAVG: 474400 -10.4378 -71.4252 -26.1133 -54.5916 -100.849 29.5332 53.0384 -66.7146 76.9893 TIMING: 474400 CPU: 1435.26, 0.00292684/step Wall: 1435.26, 0.00292684/step, 0.0208131 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 474400 699.5734 2070.1334 1959.2610 108.0354 -205589.0182 17413.3204 127.4766 0.0000 34073.4953 -149137.7226 297.5723 -183211.2179 -149043.7163 298.5969 -147.5405 -112.3584 557705.4017 -11.1660 -11.4325 PRESSURE: 474440 -49.5429 -3.0241 151.504 30.0014 -90.2037 -141.592 168.567 -60.6103 360.585 GPRESSURE: 474440 -17.0467 62.4963 151.245 6.62213 -59.2859 -191.663 106.72 -10.4787 390.297 PRESSAVG: 474440 -12.3435 -81.0615 -9.6195 -45.7221 -222.815 -39.1768 34.2519 -5.37996 211.043 GPRESSAVG: 474440 -12.7643 -82.8889 -9.43591 -45.7272 -222.539 -37.559 34.0737 -8.02521 208.69 TIMING: 474440 CPU: 1435.37, 0.00292234/step Wall: 1435.37, 0.00292234/step, 0.0207486 hours remaining, 208.074219 MB of memory in use. ENERGY: 474440 738.6351 2095.0674 1972.9996 109.9130 -205915.4826 17709.7831 126.0178 0.0000 34037.7124 -149125.3541 297.2598 -183163.0665 -149033.5016 297.8131 73.6128 104.6548 557177.3729 -8.0383 -8.8712 PRESSURE: 474480 -31.8691 179.105 94.5251 160.981 -177.235 2.37354 50.4881 89.1888 57.4381 GPRESSURE: 474480 22.049 124.168 77.5522 149.526 -153.741 -43.9 94.7422 112.217 82.182 PRESSAVG: 474480 -48.5437 120.341 2.49674 120.734 -72.7181 -68.1651 4.70115 39.5068 132.991 GPRESSAVG: 474480 -49.8019 119.935 -3.73344 124.63 -74.3646 -68.2904 3.29933 37.2892 135.119 TIMING: 474480 CPU: 1435.49, 0.00293734/step Wall: 1435.49, 0.00293734/step, 0.0208225 hours remaining, 208.074219 MB of memory in use. ENERGY: 474480 733.8835 2068.8834 1989.1533 132.2765 -206208.1816 17786.8960 127.5258 0.0000 34259.6476 -149109.9155 299.1980 -183369.5630 -149014.7893 298.8037 -50.5553 -16.5033 557377.9160 3.9097 3.6507 PRESSURE: 474520 -237.532 -24.446 268.699 -19.0324 -176.007 30.5118 186.616 47.0644 -43.4675 GPRESSURE: 474520 -184.421 -7.81845 255.078 13.8592 -150.549 -3.91874 230.555 118.657 -20.2705 PRESSAVG: 474520 16.6494 51.5178 112.167 53.3773 -120.29 -83.6463 46.2606 -48.7241 59.7024 GPRESSAVG: 474520 17.9533 46.5179 112.647 51.6507 -113.677 -81.6073 59.8263 -50.4378 53.0536 TIMING: 474520 CPU: 1435.61, 0.00291434/step Wall: 1435.61, 0.00291434/step, 0.0206271 hours remaining, 208.074219 MB of memory in use. ENERGY: 474520 737.5417 2065.9039 2009.1930 123.7699 -206049.9285 17663.3876 118.0274 0.0000 34230.8744 -149101.2306 298.9467 -183332.1050 -149005.3728 299.9638 -152.3357 -118.4136 557546.8440 -14.6459 -14.2233 PRESSURE: 474560 -193.816 -56.95 -60.7953 -30.9616 -253.513 3.68533 -100.129 -19.7388 -19.6123 GPRESSURE: 474560 -60.1184 72.9797 -75.0558 -98.8244 -266.073 -4.87402 -147.998 -60.1734 -40.9159 PRESSAVG: 474560 51.361 39.621 37.1997 49.4617 -103.974 54.9389 -19.0507 52.0043 60.2766 GPRESSAVG: 474560 42.6404 54.3295 39.4548 40.3113 -107.016 44.5792 -26.9726 67.3893 71.9049 TIMING: 474560 CPU: 1435.72, 0.00293089/step Wall: 1435.72, 0.00293089/step, 0.0207116 hours remaining, 208.074219 MB of memory in use. ENERGY: 474560 763.9171 2083.3299 1971.6278 131.0107 -205890.7223 17557.4183 113.9833 0.0000 34192.9633 -149076.4718 298.6157 -183269.4351 -148984.5165 299.1553 -155.6470 -122.3690 556670.3351 2.5547 2.5097 PRESSURE: 474600 171.366 31.2958 186.617 85.3673 259.351 -41.6452 108.54 -153.321 -164.035 GPRESSURE: 474600 151.389 96.475 90.6226 -13.375 334.346 24.5693 85.7567 -137.807 -111.655 PRESSAVG: 474600 -67.4858 41.8269 -7.37339 80.8096 59.004 -5.0017 -68.148 -55.877 -46.0707 GPRESSAVG: 474600 -60.9905 33.4872 -4.16018 89.4482 58.5696 3.37275 -75.1868 -65.8577 -51.4522 TIMING: 474600 CPU: 1435.84, 0.00290631/step Wall: 1435.84, 0.00290631/step, 0.0205056 hours remaining, 208.074219 MB of memory in use. ENERGY: 474600 751.5767 2062.6497 1974.3057 112.9070 -206440.0182 18106.5949 118.7843 0.0000 34224.1887 -149089.0112 298.8884 -183313.1999 -148996.8409 298.6813 88.8938 124.6933 556667.6107 -18.1842 -17.9577 PRESSURE: 474640 -17.0264 -126.526 -62.9651 -163.352 277.009 126.746 -171.284 -34.9616 -99.0524 GPRESSURE: 474640 60.9785 -74.0016 -73.8051 -209.258 280.139 102.494 -168.647 4.19895 -84.1536 PRESSAVG: 474640 -16.9507 -35.7497 102.924 -23.5892 105.813 88.7561 13.357 -70.3535 -105.054 GPRESSAVG: 474640 -18.6934 -44.1317 106.906 -25.1852 105.967 92.152 16.4054 -69.5967 -103.203 TIMING: 474640 CPU: 1435.96, 0.0028788/step Wall: 1435.96, 0.0028788/step, 0.0202795 hours remaining, 208.074219 MB of memory in use. ENERGY: 474640 738.2821 2035.1345 1969.9279 119.0585 -206250.0951 17899.8985 112.3939 0.0000 34298.9712 -149076.4284 299.5414 -183375.3997 -148978.6364 299.6896 53.6435 85.6547 556446.8705 -5.3973 -5.3098 PRESSURE: 474680 295.819 -6.9574 39.2477 -74.6844 -295.592 213.098 -37.3219 41.8026 -162.959 GPRESSURE: 474680 317.715 -57.6384 139.582 -133.821 -277.367 216.203 -115.775 111.521 -101.904 PRESSAVG: 474680 113.7 -27.3987 45.975 -72.0741 -21.771 201.977 -58.9572 36.6972 -26.0619 GPRESSAVG: 474680 118.749 -21.0504 41.0262 -78.7067 -26.4065 189.45 -62.1377 33.1923 -23.8123 TIMING: 474680 CPU: 1436.07, 0.00288193/step Wall: 1436.07, 0.00288193/step, 0.0202695 hours remaining, 208.074219 MB of memory in use. ENERGY: 474680 734.7905 2039.2202 1957.9273 114.2356 -206145.9098 17720.2013 115.6577 0.0000 34377.1615 -149086.7156 300.2243 -183463.8771 -148986.0331 299.6678 -54.2444 -20.5188 556183.8504 21.9558 22.8433 PRESSURE: 474720 -71.5491 -111.75 -191.705 -146.561 -87.4772 -35.5466 -223.3 -159.006 -154.395 GPRESSURE: 474720 -25.2916 -85.3222 -180.637 -138.474 -34.5878 -166.571 -229.191 -119.345 -171.024 PRESSAVG: 474720 328.72 -7.63797 -9.62849 -72.0468 39.4866 142.465 -63.7478 -10.4076 -296.232 GPRESSAVG: 474720 326.243 -18.3213 -0.871431 -59.0938 40.8129 133.914 -63.0173 -2.27333 -295.897 TIMING: 474720 CPU: 1436.19, 0.00289694/step Wall: 1436.19, 0.00289694/step, 0.0203429 hours remaining, 208.074219 MB of memory in use. ENERGY: 474720 720.8896 2088.1659 1968.7649 111.0831 -206135.6525 17723.7616 112.6449 0.0000 34256.6042 -149153.7382 299.1714 -183410.3425 -149058.9672 298.9499 -104.4738 -76.9679 556463.0287 23.9915 23.7197 PRESSURE: 474760 74.2038 -62.1185 168.966 -118.922 -141.688 24.4389 84.4916 -107.958 -286.911 GPRESSURE: 474760 13.6754 -91.5834 198.007 -142.67 -116.385 110.874 16.8059 -160.445 -150.197 PRESSAVG: 474760 11.2699 -93.3627 69.3061 -130.825 44.1757 43.2766 14.9 -76.9679 5.56372 GPRESSAVG: 474760 13.3355 -82.0284 66.2603 -135.202 43.8427 49.7612 7.29723 -69.6615 4.28033 TIMING: 474760 CPU: 1436.3, 0.00291971/step Wall: 1436.3, 0.00291971/step, 0.0204704 hours remaining, 208.074219 MB of memory in use. ENERGY: 474760 746.3102 2108.1247 1985.4521 120.1422 -205980.7238 17664.6131 117.5727 0.0000 34106.3133 -149132.1956 297.8589 -183238.5088 -149038.1127 298.0581 -118.1320 -84.3022 556440.6751 20.3365 20.4862 PRESSURE: 474800 -275.616 -48.7905 8.45694 -111.991 -343.801 49.7407 -17.0565 -7.68637 -4.03217 GPRESSURE: 474800 -221.266 37.2579 39.2725 -173.988 -266.947 15.5449 33.3873 -91.1741 -32.1255 PRESSAVG: 474800 -185.79 39.6561 82.2258 -25.376 -66.5424 -17.7191 7.57397 -122.72 92.9623 GPRESSAVG: 474800 -190.146 35.5214 79.1054 -25.0867 -60.6382 -19.9441 12.4314 -126.043 92.5555 TIMING: 474800 CPU: 1436.42, 0.00297799/step Wall: 1436.42, 0.00297799/step, 0.0208459 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 474800 717.2761 2050.0455 1982.9889 114.7849 -206064.5361 17538.6641 108.3645 0.0000 34484.9630 -149067.4490 301.1658 -183552.4120 -148963.2431 299.4934 -207.8163 -173.4460 556300.6555 -53.1232 -52.7430 PRESSURE: 474840 -172.337 -20.4622 -115.833 -93.8477 -169.045 -42.3814 -65.7192 -30.8579 -98.3851 GPRESSURE: 474840 -160.167 18.5491 -177.567 -119.068 -97.9816 51.3158 -47.2717 -60.6899 -75.8169 PRESSAVG: 474840 59.0663 25.1081 74.4129 -41.4308 -56.9931 3.4446 101.82 -19.0122 91.3318 GPRESSAVG: 474840 61.7413 18.9269 68.6884 -30.3862 -63.1753 17.2993 105.036 -19.4529 93.4604 TIMING: 474840 CPU: 1436.54, 0.00292167/step Wall: 1436.54, 0.00292167/step, 0.0204193 hours remaining, 208.074219 MB of memory in use. ENERGY: 474840 736.0476 2072.5842 1976.0288 116.4250 -205868.6378 17594.4501 123.0770 0.0000 34218.8078 -149031.2173 298.8414 -183250.0251 -148935.2271 299.5472 -146.5891 -111.3219 556785.0391 31.1350 30.6755 PRESSURE: 474880 173.154 47.8651 -114.227 0.0287235 87.4963 -105.597 -19.3642 -8.43061 -125.984 GPRESSURE: 474880 254.851 29.0799 -228.27 5.39257 98.0375 -3.98905 82.9927 -111.901 -113.897 PRESSAVG: 474880 18.832 76.3095 -102.464 1.66259 -29.5991 -48.5337 -28.7193 2.77582 -83.4046 GPRESSAVG: 474880 18.412 93.3776 -104.957 -23.6766 -26.5551 -49.8008 -25.9237 -0.190637 -86.2917 TIMING: 474880 CPU: 1436.66, 0.00293212/step Wall: 1436.66, 0.00293212/step, 0.0204597 hours remaining, 208.074219 MB of memory in use. ENERGY: 474880 742.5454 2053.9218 1983.1283 106.9038 -206285.9407 17881.3316 113.6968 0.0000 34333.9032 -149070.5099 299.8465 -183404.4131 -148971.2038 299.7407 44.8889 79.6637 555637.7385 -31.3906 -31.4782 PRESSURE: 474920 -419.844 -108.916 22.9677 -123.105 -183.049 -134.099 174.556 -22.0443 -181.132 GPRESSURE: 474920 -394.883 -193.945 8.46255 -74.3853 -179.696 -106.663 261.368 -50.627 -104.98 PRESSAVG: 474920 -49.6835 26.2981 -98.9138 -1.08185 47.6482 -111.056 23.4498 9.7991 38.2028 GPRESSAVG: 474920 -45.7832 11.9859 -92.7624 13.1118 39.7705 -114.062 26.2077 0.918471 41.7709 TIMING: 474920 CPU: 1436.77, 0.00291893/step Wall: 1436.77, 0.00291893/step, 0.0203352 hours remaining, 208.074219 MB of memory in use. ENERGY: 474920 731.1674 2097.8888 1974.3594 119.8285 -205662.0263 17392.0866 129.5210 0.0000 34149.1900 -149067.9845 298.2334 -183217.1745 -148972.0725 299.4023 -261.3416 -226.5195 557128.6966 12.0558 11.9194 PRESSURE: 474960 119.438 -184.242 -7.40251 -142.712 -168.031 -170.835 12.6162 -5.52098 -70.4837 GPRESSURE: 474960 152.396 -199.541 15.9755 -123.994 -156.015 -133.36 42.4032 -58.2477 -9.60572 PRESSAVG: 474960 -47.5308 -120.313 -33.7319 -105.228 -119.462 -140.267 62.6965 -7.71466 120.809 GPRESSAVG: 474960 -48.3291 -121.925 -28.5325 -101.36 -115.839 -134.423 52.2545 -3.96883 118.329 TIMING: 474960 CPU: 1436.89, 0.00291715/step Wall: 1436.89, 0.00291716/step, 0.0202904 hours remaining, 208.074219 MB of memory in use. ENERGY: 474960 671.9580 2114.8062 1996.6082 112.1209 -206063.4175 17523.1363 127.2262 0.0000 34511.7992 -149005.7625 301.4001 -183517.5616 -148909.3029 299.5593 -39.6920 -4.4082 556529.3648 -15.3946 -15.2797 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 475000 WRITING COORDINATES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 475000 -126.77 -69.2433 12.0316 -16.4041 -61.1295 -252.793 -19.5828 -179.949 122.617 GPRESSURE: 475000 -85.2605 -57.7053 29.8078 -125.718 -72.5899 -212.495 35.5471 -221.103 197.775 PRESSAVG: 475000 94.0703 -125.318 -86.8484 -69.8176 -28.9596 -95.9374 -89.9743 28.3412 -7.30534 GPRESSAVG: 475000 92.2988 -110.711 -94.6165 -72.6314 -24.4289 -98.787 -74.0113 28.8056 -10.2616 TIMING: 475000 CPU: 1437.05, 0.00402218/step Wall: 1437.05, 0.00402217/step, 0.0279318 hours remaining, 208.074219 MB of memory in use. ENERGY: 475000 734.3859 2066.9494 1988.9744 125.0832 -205846.0569 17573.8257 120.0626 0.0000 34298.4502 -148938.3255 299.5369 -183236.7757 -148851.2638 299.2071 -21.7606 13.3082 556436.4179 19.2684 19.2028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 PRESSURE: 475040 186.265 38.9018 6.27677 55.5377 386.436 -14.1897 -99.4927 -7.60791 234.847 GPRESSURE: 475040 277.493 61.2341 82.7699 58.2542 373.456 -11.2038 -110.097 4.13428 257.466 PRESSAVG: 475040 -71.7736 6.13833 103.332 37.8611 -82.305 27.8524 30.4227 71.1063 27.8677 GPRESSAVG: 475040 -74.3627 -0.256905 100.691 30.9988 -83.3705 22.2539 24.6529 68.7852 32.0924 TIMING: 475040 CPU: 1437.17, 0.00298832/step Wall: 1437.17, 0.00298832/step, 0.020719 hours remaining, 208.074219 MB of memory in use. ENERGY: 475040 756.4523 2035.5622 1991.9951 105.2571 -206371.7891 18254.9640 115.5940 0.0000 34156.4803 -148955.4840 298.2970 -183111.9643 -148865.8653 299.3294 269.1827 302.8050 556416.0312 -42.0703 -41.8803 PRESSURE: 475080 262.799 164.909 30.9555 136.021 282.679 -52.8295 -147.19 -79.2216 398.677 GPRESSURE: 475080 287.151 226.377 -27.2257 95.3689 319.165 -2.14468 -70.7762 -145.306 444.107 PRESSAVG: 475080 15.802 113.177 76.3703 104.54 82.4616 0.479261 -63.5304 -18.3505 -52.4036 GPRESSAVG: 475080 20.3954 109.901 75.711 102.951 82.7852 -0.487703 -68.0155 -11.1679 -56.8671 TIMING: 475080 CPU: 1437.29, 0.00298048/step Wall: 1437.29, 0.00298048/step, 0.0206315 hours remaining, 208.074219 MB of memory in use. ENERGY: 475080 750.9370 2018.9085 1955.9240 107.1919 -206283.2815 18195.6464 120.9848 0.0000 34214.7172 -148918.9716 298.8056 -183133.6888 -148824.4875 298.5414 314.7179 350.1408 556087.0570 15.2867 15.4378 PRESSURE: 475120 -117.669 29.3792 187.887 27.4961 172.814 114.697 22.9562 55.9115 -225.283 GPRESSURE: 475120 -48.2839 81.7274 170.162 5.45855 186.393 160.126 41.1499 68.4001 -208.302 PRESSAVG: 475120 20.6328 124.171 101.777 103.005 -29.7354 128.696 -86.8297 92.9366 -56.4702 GPRESSAVG: 475120 15.5425 120.307 97.9355 103.41 -27.502 135.718 -85.388 83.9582 -54.1359 TIMING: 475120 CPU: 1437.41, 0.0030025/step Wall: 1437.41, 0.00300249/step, 0.0207506 hours remaining, 208.074219 MB of memory in use. ENERGY: 475120 789.4401 2085.2382 1960.4872 108.9448 -206161.5465 18078.5783 120.0152 0.0000 34083.4521 -148935.3907 297.6593 -183018.8427 -148841.3539 298.8956 -56.7126 -23.3978 556395.7472 -21.8576 -22.0318 PRESSURE: 475160 -369.56 74.493 67.6169 75.0649 -124.161 2.32131 18.8577 -40.8935 -499.732 GPRESSURE: 475160 -311.457 50.8909 -21.2202 74.3449 -131.67 60.6772 -4.01867 -42.24 -443.899 PRESSAVG: 475160 -67.8806 66.8557 91.2427 71.6936 115.786 80.2468 -15.5958 38.9344 -77.7368 GPRESSAVG: 475160 -60.5015 74.4859 99.5424 70.0054 107.01 73.8067 -17.1936 47.2456 -77.6803 TIMING: 475160 CPU: 1437.53, 0.00298579/step Wall: 1437.53, 0.00298579/step, 0.0206019 hours remaining, 208.074219 MB of memory in use. ENERGY: 475160 767.5966 2103.6446 1958.0905 108.2541 -205595.0530 17295.9990 114.0389 0.0000 34279.4401 -148967.9893 299.3709 -183247.4294 -148874.0376 299.6154 -331.1510 -295.6756 557534.3639 -9.9440 -10.3907 PRESSURE: 475200 -16.4185 69.6589 95.4475 89.702 -0.516367 124.82 158.924 44.5642 -220.586 GPRESSURE: 475200 23.0425 -16.2272 44.3522 117.154 74.7401 124.203 184.712 37.514 -235.86 PRESSAVG: 475200 32.8436 -21.4068 20.1663 -11.5696 6.82289 -10.7046 36.1257 -77.9985 -73.1089 GPRESSAVG: 475200 26.7277 -16.5259 21.7671 -11.077 17.5123 -4.40107 41.436 -78.4439 -77.7109 TIMING: 475200 CPU: 1437.65, 0.00291578/step Wall: 1437.65, 0.00291577/step, 0.0200864 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 475200 725.8694 2128.7801 1974.0859 117.6794 -205949.4834 17556.6837 100.6610 0.0000 34327.7358 -149017.9881 299.7927 -183345.7239 -148928.0104 300.3013 -79.1735 -46.0257 555870.8578 -11.1475 -11.1569 PRESSURE: 475240 46.917 -11.8608 25.3663 24.5043 103.249 53.2117 152.43 64.1304 -312.531 GPRESSURE: 475240 121.785 -132.287 3.07088 -5.71299 57.6603 28.3307 120.083 107.611 -253.292 PRESSAVG: 475240 85.9835 19.4836 20.8187 47.2676 25.8874 57.4123 99.5744 24.3451 -59.5077 GPRESSAVG: 475240 88.2743 9.17347 23.0376 56.882 21.7262 46.4327 85.2909 28.1155 -60.1334 TIMING: 475240 CPU: 1437.76, 0.00290984/step Wall: 1437.76, 0.00290985/step, 0.0200133 hours remaining, 208.074219 MB of memory in use. ENERGY: 475240 753.3244 2015.6921 1961.4715 119.8454 -205970.5974 17709.3121 120.5160 0.0000 34232.0524 -149058.3835 298.9570 -183290.4359 -148965.1244 299.7602 -54.1216 -24.6156 555785.5695 17.4544 16.6224 PRESSURE: 475280 39.8564 -118.39 -155.308 -96.2376 -65.9641 163.326 -6.70318 110.634 -52.212 GPRESSURE: 475280 55.5129 -114.955 -154.46 -108.415 -6.21555 63.3754 -10.6539 123.091 -15.0605 PRESSAVG: 475280 23.9361 -117.728 -176.406 -85.9239 94.8465 66.2984 -18.4272 53.8507 -123.744 GPRESSAVG: 475280 21.5065 -112.619 -179.396 -92.0403 95.3782 68.3199 -14.6725 52.8548 -120.705 TIMING: 475280 CPU: 1437.88, 0.0029034/step Wall: 1437.88, 0.0029034/step, 0.0199367 hours remaining, 208.074219 MB of memory in use. ENERGY: 475280 731.5406 2090.5459 1958.1986 118.5240 -206346.5010 17940.3370 120.4232 0.0000 34286.0552 -149100.8766 299.4286 -183386.9318 -149005.2297 298.7936 -26.1065 11.4123 556139.1062 -1.6538 -1.2734 PRESSURE: 475320 124.724 -90.0032 -226.777 -71.1371 16.8628 98.2186 -143.299 12.6195 -119.899 GPRESSURE: 475320 185.737 -111.394 -180.292 -73.9777 -7.07492 66.8096 -157.704 88.0083 -58.326 PRESSAVG: 475320 -61.7446 -100.017 -154.709 -82.3729 26.4725 151.73 -38.2656 84.5004 -41.3456 GPRESSAVG: 475320 -65.3224 -109.485 -157.284 -78.9719 28.8285 155.323 -24.308 81.1864 -40.8648 TIMING: 475320 CPU: 1438, 0.002949/step Wall: 1438, 0.002949/step, 0.0202171 hours remaining, 208.074219 MB of memory in use. ENERGY: 475320 733.4586 2078.2930 1948.5649 121.0818 -206218.5668 17948.7127 110.6864 0.0000 34265.8149 -149011.9546 299.2519 -183277.7695 -148913.0071 299.7392 7.2293 40.1121 555533.9138 -25.5392 -25.7862 PRESSURE: 475360 235.698 -52.7148 -107.605 18.1861 144.607 246.143 -183.374 69.5895 -115.417 GPRESSURE: 475360 260.547 -11.1768 -102.625 6.63212 219.11 249.186 -218.2 25.7807 -105.397 PRESSAVG: 475360 -27.3387 11.7731 -134.076 59.5992 -32.3004 203.954 -144.507 63.7102 82.1469 GPRESSAVG: 475360 -27.0662 13.7269 -129.973 58.4817 -30.7784 207.696 -160.44 52.6832 81.2889 TIMING: 475360 CPU: 1438.11, 0.0029459/step Wall: 1438.11, 0.0029459/step, 0.020163 hours remaining, 208.074219 MB of memory in use. ENERGY: 475360 754.5358 2116.8007 1951.2245 121.5193 -206017.9863 17885.8668 113.0918 0.0000 34102.9438 -148972.0035 297.8295 -183074.9473 -148876.2214 299.4391 88.2960 124.7533 555517.6140 7.5026 7.8148 PRESSURE: 475400 9.5898 -3.02287 141.415 48.1922 25.1359 269.699 -22.341 67.5716 -72.2444 GPRESSURE: 475400 89.4596 1.94974 228.479 55.4909 -8.16931 178.755 -45.1622 109.87 -19.4068 PRESSAVG: 475400 6.87756 -45.879 5.78865 21.6611 171.888 257.538 -129.289 62.6427 -132.721 GPRESSAVG: 475400 10.3765 -43.4965 6.05913 17.4472 166.469 246.675 -117.544 71.6352 -132.109 TIMING: 475400 CPU: 1438.23, 0.00289447/step Wall: 1438.23, 0.00289447/step, 0.0197789 hours remaining, 208.074219 MB of memory in use. ENERGY: 475400 757.2146 2052.0884 1989.2293 123.4751 -205898.3840 17673.2160 121.2203 0.0000 34161.5165 -149020.4238 298.3410 -183181.9402 -148927.8475 299.4183 -12.5063 20.6278 556012.0081 15.3484 14.9122 PRESSURE: 475440 -162.111 119.402 42.3059 127.414 64.2935 219.086 -70.9638 79.9276 66.7579 GPRESSURE: 475440 -123.292 140.302 15.3455 122.949 66.3244 273.034 -38.817 100.893 120.865 PRESSAVG: 475440 2.62634 9.97284 97.1355 35.6297 -18.2399 157.228 -44.3289 -8.77787 57.3005 GPRESSAVG: 475440 1.08332 -0.0831138 94.7286 47.1424 -17.1139 163.895 -45.8638 -3.36451 57.8483 TIMING: 475440 CPU: 1438.35, 0.00291408/step Wall: 1438.35, 0.00291408/step, 0.0198805 hours remaining, 208.074219 MB of memory in use. ENERGY: 475440 740.9429 2032.8195 1988.7579 109.0660 -205957.4500 17698.8378 113.6132 0.0000 34324.0227 -148949.3900 299.7602 -183273.4127 -148857.5599 298.7942 -10.3531 21.2991 556139.1310 13.8956 13.9392 PRESSURE: 475480 169.493 -57.6249 13.0802 -5.61534 -28.9972 263.572 -36.1934 179.676 7.42444 GPRESSURE: 475480 214.812 22.4278 15.8416 3.20914 6.19762 159.143 -72.8781 186.408 32.8214 PRESSAVG: 475480 -121.409 7.15361 64.2342 28.6947 68.1773 225.23 -17.2565 93.88 -27.3221 GPRESSAVG: 475480 -124.292 10.2649 66.5931 25.5926 68.4351 226.511 -18.2753 90.8324 -23.4637 TIMING: 475480 CPU: 1438.46, 0.00291007/step Wall: 1438.46, 0.00291007/step, 0.0198208 hours remaining, 208.074219 MB of memory in use. ENERGY: 475480 762.8512 2061.5351 1949.1731 128.3697 -205894.3207 17795.9602 108.7933 0.0000 34120.0446 -148967.5936 297.9788 -183087.6381 -148869.5963 299.1637 49.3067 84.6102 555859.7879 -26.8514 -26.4401 PRESSURE: 475520 54.8511 -27.9405 71.8184 13.9438 276.442 97.9554 70.0366 37.3782 128.467 GPRESSURE: 475520 98.058 52.6218 133.812 -45.5544 293.756 89.7883 127.935 -8.05115 177.562 PRESSAVG: 475520 -130.218 -4.82393 51.8349 40.8132 93.2053 159.882 31.9331 100.911 67.6743 GPRESSAVG: 475520 -129.973 -0.119852 54.8571 31.6154 93.5174 166.698 27.6246 96.0068 65.7316 TIMING: 475520 CPU: 1438.58, 0.00288978/step Wall: 1438.58, 0.00288978/step, 0.0196505 hours remaining, 208.074219 MB of memory in use. ENERGY: 475520 723.9168 2019.0427 1961.3408 102.9425 -206151.8169 17878.8809 116.4830 0.0000 34241.3298 -149107.8804 299.0380 -183349.2102 -149010.9013 299.4393 153.2533 189.7920 554763.2985 10.2206 9.7585 PRESSURE: 475560 -111.075 -88.7628 -56.278 -59.1044 142.372 -60.0136 -100.073 5.88544 -159.655 GPRESSURE: 475560 -74.3459 -34.9973 -139.298 -113.462 122.768 -106.138 -55.2495 42.4078 -76.469 PRESSAVG: 475560 31.7259 -14.1405 115.246 25.713 20.2517 58.4992 93.4396 54.8816 -75.8503 GPRESSAVG: 475560 32.0792 -15.5593 104.232 35.6491 22.313 50.0065 100.951 51.6761 -76.8432 TIMING: 475560 CPU: 1438.7, 0.00292421/step Wall: 1438.7, 0.00292421/step, 0.0198521 hours remaining, 208.074219 MB of memory in use. ENERGY: 475560 741.8088 2058.9526 1947.0551 107.4490 -205910.6055 17752.9470 124.8109 0.0000 33981.3875 -149196.1945 296.7679 -183177.5820 -149093.8729 298.8188 -42.7859 -9.3489 555457.3694 -7.9576 -7.4836 PRESSURE: 475600 7.22279 -16.9234 269.852 -8.0104 -31.5663 27.2995 169.375 114.575 40.9517 GPRESSURE: 475600 52.7402 -46.1955 262.107 -9.27522 10.9523 37.6338 136.687 135.946 62.6856 PRESSAVG: 475600 -32.9924 -16.7328 112.048 -4.62785 85.8012 1.64368 43.9408 84.6592 52.5175 GPRESSAVG: 475600 -28.403 -8.69451 113.288 -12.9439 84.1217 5.7665 43.114 87.4615 49.9341 TIMING: 475600 CPU: 1438.81, 0.00292679/step Wall: 1438.81, 0.00292679/step, 0.0198372 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 475600 722.4574 2121.3880 1976.7953 104.8204 -206358.3781 17808.0833 123.1989 0.0000 34268.5845 -149233.0504 299.2761 -183501.6349 -149136.2351 298.3591 5.5360 42.1260 554481.6200 35.1088 35.2176 PRESSURE: 475640 231.418 -133.205 72.5958 -127.139 -45.5906 -237.094 -27.9146 -245.106 99.1961 GPRESSURE: 475640 282.206 -91.2355 40.6441 -161.331 -22.0432 -173.006 51.7148 -205.189 115.296 PRESSAVG: 475640 32.9852 -34.5794 123.585 -25.7215 -80.9409 -62.2924 6.49236 -19.2822 145.73 GPRESSAVG: 475640 32.4042 -46.4535 126.245 -23.0529 -75.044 -61.6359 5.874 -14.2177 138.927 TIMING: 475640 CPU: 1438.93, 0.00289045/step Wall: 1438.93, 0.00289045/step, 0.0195587 hours remaining, 208.074219 MB of memory in use. ENERGY: 475640 704.4562 2091.5515 1975.2393 120.5041 -206619.8572 17855.5464 114.6815 0.0000 34504.0202 -149253.8579 301.3322 -183757.8781 -149142.1211 299.1828 95.0078 125.1529 553863.1371 32.5916 32.0957 PRESSURE: 475680 160.412 63.0213 81.0256 70.3667 190.906 162.125 68.4979 56.3611 -171.336 GPRESSURE: 475680 167.833 4.68382 53.4014 71.3696 207.672 180.925 133.116 -32.1281 -94.8539 PRESSAVG: 475680 109.029 -54.3534 31.8153 -42.3788 56.7434 -18.5924 -9.60581 -78.7954 -252.53 GPRESSAVG: 475680 108.876 -52.582 31.8762 -42.1321 52.0321 -15.271 -9.31175 -83.0244 -246.909 TIMING: 475680 CPU: 1439.05, 0.00292554/step Wall: 1439.05, 0.00292554/step, 0.0197636 hours remaining, 208.074219 MB of memory in use. ENERGY: 475680 734.8576 2102.1188 1972.3437 114.1829 -206245.4472 17779.8295 115.9170 0.0000 34165.4591 -149260.7386 298.3755 -183426.1977 -149161.1273 297.8124 59.9939 93.5502 554501.1723 -28.9191 -28.6672 PRESSURE: 475720 26.4712 -65.7589 -35.8676 -109.457 124.164 44.7328 7.16766 -120.682 -51.4159 GPRESSURE: 475720 30.3908 -67.7845 -30.893 -52.3736 174.786 -42.172 -46.1203 -36.8619 -17.316 PRESSAVG: 475720 57.0303 4.04066 -81.631 -9.58851 127.185 57.4641 -63.35 -71.9953 -225.341 GPRESSAVG: 475720 50.5366 4.81055 -77.3548 -9.97945 129.722 52.8698 -76.3967 -65.4397 -220.385 TIMING: 475720 CPU: 1439.16, 0.0029667/step Wall: 1439.16, 0.0029667/step, 0.0200087 hours remaining, 208.074219 MB of memory in use. ENERGY: 475720 703.0027 2133.4253 1973.6874 124.3033 -206383.5666 17772.9440 111.1632 0.0000 34339.2004 -149225.8403 299.8928 -183565.0407 -149132.3937 298.9271 33.0730 62.6203 554917.6892 -13.7088 -13.3754 PRESSURE: 475760 10.1201 -199.247 16.5145 -275.4 -139.778 101.524 65.1836 -48.4814 -288.461 GPRESSURE: 475760 81.8961 -211.029 50.659 -259.641 -89.3048 18.1593 -22.6945 6.13397 -319.41 PRESSAVG: 475760 169.665 -66.6002 -164.931 -134.729 12.9397 139.787 -118.161 -31.3569 -113.976 GPRESSAVG: 475760 174.861 -72.0739 -173.038 -127.015 6.22189 130.908 -99.372 -26.3984 -112.342 TIMING: 475760 CPU: 1439.28, 0.00289529/step Wall: 1439.28, 0.00289529/step, 0.019495 hours remaining, 208.074219 MB of memory in use. ENERGY: 475760 776.4882 2076.2496 1943.7649 116.7337 -206244.8156 17629.4971 109.9739 0.0000 34336.9141 -149255.1940 299.8728 -183592.1081 -149157.6995 299.5917 -139.3729 -108.9396 556315.9769 22.8764 22.9136 PRESSURE: 475800 134.197 -127.084 -87.1109 -237.28 143.953 -208.212 -5.28847 -222.816 192.471 GPRESSURE: 475800 222.819 -120.142 -19.8074 -247.434 105.655 -284.634 -70.0951 -123.445 236.784 PRESSAVG: 475800 39.1465 -3.11666 -58.426 -93.636 -41.8521 9.74431 11.9154 -77.8624 -85.7248 GPRESSAVG: 475800 33.016 -0.239849 -41.5778 -106.133 -32.384 21.6036 -4.14629 -90.4939 -90.2939 TIMING: 475800 CPU: 1439.4, 0.00290238/step Wall: 1439.4, 0.00290238/step, 0.0195104 hours remaining, 208.074219 MB of memory in use. ENERGY: 475800 731.3379 2090.6132 1977.2917 117.5579 -206584.9607 18080.0823 114.4440 0.0000 34285.0478 -149188.5858 299.4198 -183473.6336 -149088.4603 298.5475 156.8737 188.4194 555636.2021 -29.4768 -29.8873 PRESSURE: 475840 -58.277 -108.115 76.1837 -110.824 141.186 -2.81445 93.0701 78.9878 111.969 GPRESSURE: 475840 -20.7118 -164.509 132.26 -132.278 176.446 -10.7105 106.665 131.412 128.016 PRESSAVG: 475840 -96.1642 -98.7611 -17.5721 -156.864 13.158 -0.354595 13.147 40.6223 69.3302 GPRESSAVG: 475840 -89.528 -92.1949 -22.1508 -156.263 0.189531 -7.70771 14.5785 54.7932 74.0417 TIMING: 475840 CPU: 1439.51, 0.00289959/step Wall: 1439.51, 0.00289959/step, 0.0194595 hours remaining, 208.074219 MB of memory in use. ENERGY: 475840 694.5579 2027.5079 1982.3895 118.3601 -206413.3900 17936.0929 122.3038 0.0000 34337.3338 -149194.8440 299.8765 -183532.1778 -149093.4163 298.6925 64.9595 94.5835 556414.3335 -4.5587 -5.0990 PRESSURE: 475880 167.002 25.2901 33.512 -2.54495 -184.095 -125.376 108.806 -50.5351 -20.5955 GPRESSURE: 475880 182.034 -62.1558 11.0566 94.4964 -115.738 -200.618 91.4814 -1.29146 -4.71142 PRESSAVG: 475880 -129.798 -86.8624 16.3599 -93.223 105.865 -17.9064 65.8531 58.933 14.0685 GPRESSAVG: 475880 -129.794 -86.9715 -0.179045 -92.9198 113.325 -21.4983 69.9978 53.4915 6.57831 TIMING: 475880 CPU: 1439.63, 0.00293203/step Wall: 1439.63, 0.00293203/step, 0.0196446 hours remaining, 208.074219 MB of memory in use. ENERGY: 475880 718.6103 2088.5158 1990.6249 114.4682 -206475.3630 17877.8867 111.4137 0.0000 34308.0855 -149265.7579 299.6210 -183573.8435 -149167.4120 298.9824 -12.5627 20.5283 556117.6114 -3.2881 -3.2970 PRESSURE: 475920 -287.545 -16.77 -244.317 -65.3718 -98.2238 -108.84 -131.341 -34.6859 -177.023 GPRESSURE: 475920 -223.925 -28.6712 -244.545 -120.173 -104.865 -56.9372 -88.3842 -17.7913 -129.288 PRESSAVG: 475920 -10.8132 0.928572 -149.347 -48.4614 -57.922 -29.7646 -48.1655 45.6625 -56.1357 GPRESSAVG: 475920 -14.4339 1.14194 -139.718 -42.9299 -53.3603 -13.8201 -55.5986 33.0258 -56.1934 TIMING: 475920 CPU: 1439.75, 0.00293108/step Wall: 1439.75, 0.00293108/step, 0.0196057 hours remaining, 208.074219 MB of memory in use. ENERGY: 475920 738.8238 2065.2960 1953.5441 105.3277 -205747.3753 17540.3710 109.2860 0.0000 33978.4114 -149256.3155 296.7419 -183234.7269 -149164.5433 298.9440 -187.5973 -152.6926 557221.2280 -41.6237 -41.3292 PRESSURE: 475960 -46.7524 73.3494 -130.117 24.6097 197.274 -115.39 -55.605 0.625486 -169.331 GPRESSURE: 475960 -54.5691 110.295 -123.697 3.14002 268.261 -79.2798 -59.3137 28.7739 -146.99 PRESSAVG: 475960 -74.5255 17.879 -194.212 -27.601 40.188 -111.864 -97.2964 -18.5078 -76.2014 GPRESSAVG: 475960 -74.8222 12.4545 -209.472 -23.3367 35.7962 -113.783 -83.615 -10.6437 -71.2583 TIMING: 475960 CPU: 1439.86, 0.00291353/step Wall: 1439.86, 0.00291353/step, 0.0194559 hours remaining, 208.074219 MB of memory in use. ENERGY: 475960 765.8888 2079.5954 1961.8085 109.4530 -206071.6112 17589.2214 110.7182 0.0000 34336.7634 -149118.1625 299.8715 -183454.9260 -149029.8485 299.5697 -6.2698 22.2339 555846.2857 -36.8463 -36.7615 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 476000 WRITING COORDINATES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 476000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 476000 153.208 -217.854 -187.123 -295.231 37.4061 -306.302 -130.274 -176.468 347.49 GPRESSURE: 476000 188.461 -117.436 -179.497 -312.502 52.7563 -295.653 -91.4982 -161.517 390.728 PRESSAVG: 476000 -123.348 -35.9693 -95.8014 -99.7101 53.6879 -149.313 -30.252 -24.7055 133.766 GPRESSAVG: 476000 -120.989 -31.4559 -87.8817 -103.369 54.5442 -156.507 -32.5365 -18.5879 129.269 TIMING: 476000 CPU: 1440, 0.00336246/step Wall: 1440, 0.00336246/step, 0.0224164 hours remaining, 208.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 476000 733.4632 2063.2095 1968.0652 112.3928 -206273.0941 17943.4663 109.6273 0.0000 34169.7000 -149173.1698 298.4125 -183342.8698 -149078.4682 299.0638 179.3680 210.6482 555347.7475 21.3684 20.9416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 476000 PRESSURE: 476040 295.277 -39.3077 -50.2634 -125.147 126.169 -232.459 25.7282 -184.802 112.73 GPRESSURE: 476040 332.349 25.8171 -66.5735 -165.448 133.084 -331.885 76.8022 -45.0568 170.342 PRESSAVG: 476040 80.5918 -48.5261 -56.8008 -121.329 -31.1574 -164.194 18.5913 -62.9243 -7.30679 GPRESSAVG: 476040 85.4312 -46.1577 -58.0477 -127.204 -31.9257 -166.546 12.6762 -59.6719 -9.86642 TIMING: 476040 CPU: 1440.12, 0.00298024/step Wall: 1440.12, 0.00298024/step, 0.0198351 hours remaining, 208.074219 MB of memory in use. ENERGY: 476040 738.7864 2076.0479 1985.7524 112.4032 -206443.0259 18027.5144 113.4750 0.0000 34258.4491 -149130.5974 299.1876 -183389.0465 -149035.6675 299.0266 178.0588 211.9251 555525.0965 14.0425 14.5463 PRESSURE: 476080 254.972 50.5472 -2.6108 7.03103 -104.457 41.9927 40.2894 23.7311 -221.138 GPRESSURE: 476080 336.377 39.407 37.2141 104.11 -127.341 93.4613 22.3354 -73.3811 -181.263 PRESSAVG: 476080 143.225 -97.1037 4.88626 -169.312 -13.8936 -12.1025 58.5441 -8.48768 -53.3833 GPRESSAVG: 476080 136.444 -108.772 5.53211 -159.307 -15.1956 -1.35928 56.5091 -25.6215 -45.1507 TIMING: 476080 CPU: 1440.23, 0.00292804/step Wall: 1440.23, 0.00292804/step, 0.0194552 hours remaining, 208.074219 MB of memory in use. ENERGY: 476080 735.0408 2091.8478 1996.3906 112.8395 -206022.4516 17725.4803 121.5260 0.0000 34141.9892 -149097.3374 298.1705 -183239.3266 -148993.0487 299.0400 -23.5411 9.2576 556361.9607 25.3161 25.3659 PRESSURE: 476120 411.764 101.622 -59.5065 74.0616 -19.1524 116.854 -62.7813 89.5366 152.921 GPRESSURE: 476120 433.436 100.295 -10.2695 15.5782 14.372 79.3735 -130.981 63.624 211.315 PRESSAVG: 476120 216.892 -39.1378 -122.17 -64.0863 -81.223 75.0648 -113.773 47.4044 -155.533 GPRESSAVG: 476120 217.592 -30.7004 -113.506 -70.766 -78.6228 58.1436 -102.823 59.7721 -158.104 TIMING: 476120 CPU: 1440.35, 0.00293934/step Wall: 1440.35, 0.00293934/step, 0.0194976 hours remaining, 208.074219 MB of memory in use. ENERGY: 476120 712.0753 2061.4150 1982.2424 107.5364 -206357.0538 18112.2973 116.6303 0.0000 34106.7184 -149158.1388 297.8625 -183264.8571 -149062.6621 298.0647 181.8442 219.7074 554683.9900 -6.6215 -6.3783 PRESSURE: 476160 -78.4072 -190.096 -89.4675 -207.179 42.8079 231.141 -70.0847 204.945 108.436 GPRESSURE: 476160 5.21422 -104.562 -30.2574 -176.499 73.147 184.843 -66.091 190.545 98.2749 PRESSAVG: 476160 121.606 9.00899 45.2928 -15.3901 -81.6494 118.365 52.3892 93.3833 113.362 GPRESSAVG: 476160 126.647 11.2932 46.8485 -14.7752 -86.9559 120.729 37.2611 86.2438 114.174 TIMING: 476160 CPU: 1440.47, 0.00291335/step Wall: 1440.47, 0.00291335/step, 0.0192929 hours remaining, 208.074219 MB of memory in use. ENERGY: 476160 748.2751 2087.0951 1960.9589 112.5520 -206208.0418 17907.1720 108.3339 0.0000 34107.7847 -149175.8701 297.8718 -183283.6548 -149079.6553 298.4316 24.2789 58.8787 554663.0402 51.1064 51.2882 PRESSURE: 476200 -308.96 60.8173 118.488 41.305 -162.979 351.684 147.54 220.819 -269.253 GPRESSURE: 476200 -284.765 30.3138 11.0654 50.6208 -150.857 384.339 186.404 256.81 -207.093 PRESSAVG: 476200 31.3007 67.1486 41.7298 52.6429 -38.7641 218.673 71.9952 143.524 48.2648 GPRESSAVG: 476200 29.9958 59.64 44.5112 54.1483 -37.945 227.985 75.9281 142.489 47.5827 TIMING: 476200 CPU: 1440.58, 0.00288135/step Wall: 1440.58, 0.00288135/step, 0.0190489 hours remaining, 208.074219 MB of memory in use. ENERGY: 476200 755.9724 2088.6478 1973.9050 103.3126 -206083.6755 17623.0370 113.5491 0.0000 34238.2048 -149187.0468 299.0108 -183425.2516 -149087.6375 299.1150 -247.0642 -214.2384 555728.2517 13.6005 13.2112 PRESSURE: 476240 -234.88 -17.4071 -21.8872 5.38595 -368.654 172.285 -15.5272 4.79776 -841.536 GPRESSURE: 476240 -173.333 -1.26767 61.5119 -34.3908 -370.28 217.685 -71.6798 -14.197 -804.724 PRESSAVG: 476240 222.4 -117.542 8.00056 -108.715 -101.926 173.38 20.4413 17.6062 -47.3625 GPRESSAVG: 476240 220.781 -103.34 6.33623 -115.605 -101.431 168.54 19.9155 15.7141 -46.7599 TIMING: 476240 CPU: 1440.7, 0.00296367/step Wall: 1440.7, 0.00296367/step, 0.0195602 hours remaining, 208.074219 MB of memory in use. ENERGY: 476240 733.7724 2092.7628 1985.5143 101.1610 -205459.2176 17210.0010 119.0264 0.0000 34144.4149 -149072.5647 298.1917 -183216.9796 -148975.5056 300.2687 -481.6900 -449.4456 556521.2227 24.3706 24.1966 PRESSURE: 476280 -7.922 -67.547 160.323 -10.2171 -373.859 111.687 129.244 -26.3679 -414.506 GPRESSURE: 476280 -28.905 -77.2807 94.3547 -85.0804 -382.91 99.4377 172.077 30.6056 -290.271 PRESSAVG: 476280 88.7183 -120.226 11.8304 -86.987 -31.2354 164.801 -20.842 11.0896 -127.987 GPRESSAVG: 476280 97.5745 -125.723 3.08357 -87.5382 -34.7114 151.976 -20.1804 24.9655 -132.456 TIMING: 476280 CPU: 1440.82, 0.00292725/step Wall: 1440.82, 0.00292725/step, 0.0192873 hours remaining, 208.074219 MB of memory in use. ENERGY: 476280 791.3380 2131.8667 1946.3733 126.1623 -205714.0563 17494.8495 119.0160 0.0000 34101.3131 -149003.1374 297.8152 -183104.4505 -148905.3670 299.6077 -265.4290 -234.0289 556466.0231 -23.5015 -23.1977 LDB: ============= START OF LOAD BALANCING ============== 1444.23 LDB: ============== END OF LOAD BALANCING =============== 1444.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1444.23 PRESSURE: 476320 -69.1705 9.93802 -13.6697 59.7029 102.491 48.4779 -36.8783 -43.2934 24.5267 GPRESSURE: 476320 -27.0766 7.08598 45.969 35.185 107.396 16.9686 0.147169 -27.9461 74.1317 PRESSAVG: 476320 24.8763 34.8189 -5.34836 86.5169 98.7773 133.215 -7.08759 29.486 -6.04913 GPRESSAVG: 476320 16.5509 30.5006 1.29818 89.8126 104.796 141.072 -0.62244 9.92896 -2.90936 TIMING: 476320 CPU: 1440.94, 0.00298022/step Wall: 1440.94, 0.00298022/step, 0.0196032 hours remaining, 208.843750 MB of memory in use. ENERGY: 476320 722.3055 2107.9752 1977.1873 116.4149 -206217.0173 17823.8392 115.3588 0.0000 34402.4260 -148951.5103 300.4449 -183353.9363 -148850.5515 299.2905 19.2825 51.4838 555296.0575 39.2015 39.4791 PRESSURE: 476360 -145.768 122.891 101.329 175.575 -209.558 -99.3144 31.2085 -167.295 -122.06 GPRESSURE: 476360 -140.612 146.922 51.7907 150.621 -220.875 -45.7586 14.2637 -196.796 -22.6383 PRESSAVG: 476360 9.94507 -149.853 95.2663 -90.7621 103.423 3.64758 42.6844 -86.652 -103.622 GPRESSAVG: 476360 8.07193 -149.156 95.6733 -90.1549 96.8761 -1.26554 46.5279 -68.7123 -95.6371 TIMING: 476360 CPU: 1441.05, 0.00289411/step Wall: 1441.05, 0.00289411/step, 0.0190046 hours remaining, 209.046875 MB of memory in use. ENERGY: 476360 721.3552 2094.9634 1967.4106 127.0851 -205803.3395 17599.8858 120.8444 0.0000 34252.6157 -148919.1793 299.1366 -183171.7950 -148827.0818 299.2568 -159.1291 -128.0416 556734.5342 3.2487 3.1036 LDB: ============= START OF LOAD BALANCING ============== 1444.52 LDB: Largest compute 4820 load 0.029325 is 24.9% of average load 0.117970 LDB: Average compute 0.001719 is 1.5% of average load 0.117970 LDB: TIME 1444.52 LOAD: AVG 0.11797 MAX 0.160211 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 209.047 MB LDB: TIME 1444.53 LOAD: AVG 0.11797 MAX 0.160211 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.047 MB LDB: TIME 1444.53 LOAD: AVG 0.11797 MAX 0.160211 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.047 MB LDB: ============== END OF LOAD BALANCING =============== 1444.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1444.53 PRESSURE: 476400 -136.83 -21.3442 46.2842 6.96602 43.5055 -130.097 21.5038 -158.972 -273.33 GPRESSURE: 476400 -91.6466 57.4388 37.2879 0.765065 95.1984 -83.8111 -27.8149 -232.934 -263.918 PRESSAVG: 476400 13.405 43.3217 -8.51948 76.0863 -36.1228 65.6542 -53.2125 37.4818 68.2329 GPRESSAVG: 476400 10.1499 46.6504 -9.72824 72.8065 -25.7229 65.1182 -60.9994 30.2846 61.4108 TIMING: 476400 CPU: 1441.18, 0.00314614/step Wall: 1441.18, 0.00314614/step, 0.0206247 hours remaining, 206.703125 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: 476400 777.4962 2097.6885 1942.3786 110.1046 -205764.4275 17697.5458 117.3344 0.0000 34104.1084 -148917.7711 297.8397 -183021.8795 -148820.3959 298.5669 -122.2184 -86.7888 556542.5724 15.1717 15.2793 PRESSURE: 476440 -80.3031 55.1851 -17.3571 77.8984 69.3475 -41.8687 46.273 -41.4739 -120.34 GPRESSURE: 476440 -62.7917 -54.5393 49.6437 158.376 93.1454 30.4825 38.4118 -83.3446 -62.6202 PRESSAVG: 476440 -74.926 38.9039 0.295578 67.3449 128.453 -148.015 9.01924 -161.184 -41.6255 GPRESSAVG: 476440 -67.3274 29.6306 16.209 75.4473 123.059 -139.111 -2.07097 -157.952 -43.2674 TIMING: 476440 CPU: 1441.3, 0.00292146/step Wall: 1441.3, 0.00292146/step, 0.0191193 hours remaining, 206.703125 MB of memory in use. ENERGY: 476440 749.3782 2042.4914 1971.0864 120.5619 -205925.7342 17699.7147 107.5239 0.0000 34341.3348 -148893.6430 299.9114 -183234.9777 -148801.9161 299.2061 -43.7651 -10.7555 556922.1476 3.9670 4.1546 PRESSURE: 476480 -75.968 7.00987 -75.9459 -5.47224 2.72987 200.356 47.3522 203.848 -30.3284 GPRESSURE: 476480 -57.8262 13.8991 -144.371 -60.5348 34.756 312.445 9.12316 122.474 21.5543 PRESSAVG: 476480 69.2717 3.23953 -50.4258 4.65298 27.4228 -30.5187 54.0469 -20.4159 -80.8667 GPRESSAVG: 476480 68.8579 17.9257 -72.4647 -10.3534 28.1065 -26.8948 68.1433 -24.821 -81.3081 TIMING: 476480 CPU: 1441.41, 0.00289632/step Wall: 1441.41, 0.00289632/step, 0.0189226 hours remaining, 206.703125 MB of memory in use. ENERGY: 476480 764.0705 2088.8236 1959.9649 123.6211 -206055.1603 17957.0652 110.7813 0.0000 34245.6542 -148805.1795 299.0758 -183050.8337 -148706.6774 300.0616 -34.5222 -0.5053 556600.5035 5.2759 5.2188 PRESSURE: 476520 -120.442 -7.36842 -33.9083 -16.4371 -112.215 -206.198 57.1779 -168.891 -261.743 GPRESSURE: 476520 -89.892 7.86869 -38.7893 34.0254 -85.8608 -201.293 31.1976 -152.006 -217.969 PRESSAVG: 476520 37.2083 -50.8175 -130.352 -65.6492 7.85722 23.2123 -20.1611 39.5462 -69.8196 GPRESSAVG: 476520 35.2315 -59.3552 -123.91 -47.2341 6.5873 15.0659 -19.5515 43.0568 -64.6951 TIMING: 476520 CPU: 1441.53, 0.00291561/step Wall: 1441.53, 0.00291562/step, 0.0190163 hours remaining, 206.703125 MB of memory in use. ENERGY: 476520 768.4458 2090.1456 1961.4941 133.5350 -205792.3230 17635.5815 128.0454 0.0000 34306.1434 -148768.9323 299.6041 -183075.0756 -148679.0572 299.9302 -164.8001 -131.2405 557905.1132 -8.2514 -7.6254 PRESSURE: 476560 -121.792 38.7473 -97.3882 21.9622 -164.407 168.164 33.1553 241.022 29.7752 GPRESSURE: 476560 -64.1853 7.32296 -150.162 34.0416 -133.652 139.086 2.39444 269.376 40.4674 PRESSAVG: 476560 70.995 13.3936 -147.907 8.54829 15.9554 -27.1708 -35.3588 17.7832 -6.51065 GPRESSAVG: 476560 67.1523 17.5498 -154.446 2.60952 21.3425 -20.7839 -39.0805 13.1518 -8.84164 TIMING: 476560 CPU: 1441.65, 0.00294495/step Wall: 1441.65, 0.00294495/step, 0.0191749 hours remaining, 206.703125 MB of memory in use. ENERGY: 476560 716.6746 2114.9525 1975.5309 110.5753 -205724.3724 17531.9311 123.1438 0.0000 34377.7320 -148773.8322 300.2293 -183151.5642 -148676.9291 299.9668 -85.4746 -52.4568 556911.7244 26.8133 26.5510 PRESSURE: 476600 -263.028 121.219 -58.3226 63.3213 -329.639 -141.21 110.327 14.7247 -98.8863 GPRESSURE: 476600 -250.789 135.577 -111.509 16.0014 -283.653 -221.754 148.936 88.0933 -49.4388 PRESSAVG: 476600 -34.2571 -23.238 -100.709 -62.7638 -71.6476 -27.8001 64.5664 83.7205 89.1025 GPRESSAVG: 476600 -35.1736 -17.7054 -95.8022 -68.4272 -73.2564 -36.1822 68.2311 87.8553 92.4976 TIMING: 476600 CPU: 1441.76, 0.00290228/step Wall: 1441.76, 0.00290228/step, 0.0188648 hours remaining, 206.703125 MB of memory in use. ENERGY: 476600 711.2433 2040.1926 1996.5757 129.5843 -205569.8331 17462.5865 123.9568 0.0000 34339.3976 -148766.2962 299.8945 -183105.6938 -148668.2097 301.0249 -230.5176 -194.6267 557608.0382 -5.6008 -5.3108 PRESSURE: 476640 -253.259 49.476 -155.987 10.6005 -36.2032 210.342 8.49503 253.622 -144.22 GPRESSURE: 476640 -246.565 29.7095 -201.146 35.4486 9.21412 220.988 68.9914 239.596 -93.1317 PRESSAVG: 476640 -57.599 132.529 -171.867 76.7163 -8.30902 21.622 -8.79265 153.121 27.0692 GPRESSAVG: 476640 -59.3495 133.049 -176.431 70.821 -4.99676 27.4698 -15.6549 148.539 24.7314 TIMING: 476640 CPU: 1441.88, 0.00289276/step Wall: 1441.88, 0.00289276/step, 0.0187708 hours remaining, 206.703125 MB of memory in use. ENERGY: 476640 764.1854 2101.4399 1979.4216 123.6217 -205962.4401 17703.8356 117.5282 0.0000 34388.9608 -148783.4469 300.3273 -183172.4077 -148692.4160 300.4579 -144.5607 -110.1608 556818.2795 -12.9463 -13.2049 PRESSURE: 476680 -135.201 -42.0837 -90.8588 17.2865 -158.325 69.7163 -28.5277 23.9947 -383.353 GPRESSURE: 476680 -131.332 -151.24 -69.4615 69.2914 -157.971 137.518 -87.3441 40.1252 -286.457 PRESSAVG: 476680 -4.46146 -38.5966 -61.5065 -31.6483 144.276 30.2813 64.4096 18.8489 -36.1316 GPRESSAVG: 476680 2.94653 -46.0044 -63.8031 -28.4447 139.124 20.5888 70.7263 27.5313 -37.26 TIMING: 476680 CPU: 1441.99, 0.00285283/step Wall: 1441.99, 0.00285283/step, 0.01848 hours remaining, 206.703125 MB of memory in use. ENERGY: 476680 778.5256 2028.1064 1990.7031 119.3396 -205969.6057 17517.0559 105.7174 0.0000 34634.0606 -148796.0971 302.4679 -183430.1577 -148700.9972 300.2805 -225.6263 -191.9197 557131.5750 34.5608 34.9368 PRESSURE: 476720 -212.071 138.077 -87.1202 236.14 -33.0202 -65.6207 -123.171 -165.201 -344.601 GPRESSURE: 476720 -163.109 98.0888 -27.9751 239.362 -34.3883 -105.878 -158.529 -162.225 -303.583 PRESSAVG: 476720 128.208 -17.4117 15.662 76.5272 -12.4421 1.25007 37.9174 -83.3088 -103.695 GPRESSAVG: 476720 125.974 -9.50117 17.4832 78.2314 -11.0163 8.51262 33.0255 -84.3307 -101.889 TIMING: 476720 CPU: 1442.11, 0.00289776/step Wall: 1442.11, 0.00289776/step, 0.0187388 hours remaining, 206.703125 MB of memory in use. ENERGY: 476720 768.6561 2012.9905 1989.9898 121.7353 -205864.6104 17531.0477 116.4400 0.0000 34491.1810 -148832.5700 301.2201 -183323.7510 -148735.5828 300.7416 -196.5641 -167.0267 557693.9520 4.0238 4.3560 PRESSURE: 476760 -166.557 -101.705 34.2231 -43.9224 85.027 -13.701 -129.332 -162.864 34.5994 GPRESSURE: 476760 -147.765 -168.698 44.9571 -22.1072 115.015 33.7099 -104.265 -217.256 81.9681 PRESSAVG: 476760 -59.8635 -17.1446 45.6562 58.7734 54.9696 9.04906 -62.3392 -106.671 0.416575 GPRESSAVG: 476760 -60.271 -15.4878 40.1989 61.758 61.4851 17.8449 -58.3187 -114.491 -4.90835 TIMING: 476760 CPU: 1442.23, 0.00290157/step Wall: 1442.23, 0.00290157/step, 0.0187313 hours remaining, 206.703125 MB of memory in use. ENERGY: 476760 764.7666 2076.4083 1998.4645 116.5518 -205867.4082 17767.7794 117.8553 0.0000 34229.0075 -148796.5747 298.9304 -183025.5822 -148703.3509 300.2643 -15.6436 16.4062 557591.3857 -1.4924 -1.2314 PRESSURE: 476800 -152.172 67.9814 41.5235 52.5855 -30.787 80.2514 -161.64 -96.7744 47.2783 GPRESSURE: 476800 -133.842 124.309 112.721 6.96252 3.19395 10.989 -232.526 -36.2546 90.3749 PRESSAVG: 476800 -75.819 4.81584 88.1634 27.0836 34.5613 44.9373 -118.083 -118.551 72.186 GPRESSAVG: 476800 -77.3022 -0.827182 89.7326 28.0698 29.816 30.5772 -120.392 -113.824 76.9891 TIMING: 476800 CPU: 1442.34, 0.00290945/step Wall: 1442.34, 0.00290945/step, 0.0187498 hours remaining, 206.703125 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: 476800 761.6493 2121.6995 1987.2262 112.2662 -206237.2755 17997.4953 125.0272 0.0000 34307.9238 -148823.9881 299.6196 -183131.9119 -148728.2897 299.8422 -45.2268 -13.4243 557897.0126 10.3095 9.8343 PRESSURE: 476840 123.375 174.846 167.503 147.715 -207.001 72.388 -64.2618 -79.7193 -82.325 GPRESSURE: 476840 124.906 202.25 121.119 133.609 -150.369 45.9178 33.4585 6.7306 -35.8161 PRESSAVG: 476840 8.9262 24.1832 133.109 -7.17139 88.898 51.2182 -73.1685 -123.216 -14.7783 GPRESSAVG: 476840 8.39939 20.453 130.346 -8.7224 85.4727 60.1908 -70.3766 -130.122 -11.7945 TIMING: 476840 CPU: 1442.46, 0.00291593/step Wall: 1442.46, 0.00291593/step, 0.0187592 hours remaining, 206.703125 MB of memory in use. ENERGY: 476840 736.3021 2074.7061 1994.9526 118.6786 -206420.1220 18036.7605 114.2324 0.0000 34499.0985 -148845.3913 301.2892 -183344.4898 -148756.9320 300.7390 -55.3169 -20.4264 558235.1056 27.6820 27.3592 PRESSURE: 476880 -144.256 154.666 261.123 143.893 133.752 180.331 -0.0910517 138.971 -67.2222 GPRESSURE: 476880 -149.919 170.409 156.338 89.4585 179.948 130.372 11.6129 140.993 -5.39722 PRESSAVG: 476880 51.7585 7.44063 153.885 -11.1041 -33.178 204.326 -96.4677 109.997 57.0515 GPRESSAVG: 476880 50.6507 5.32849 155.203 -13.4285 -33.7206 207.163 -88.2344 108.312 58.0712 TIMING: 476880 CPU: 1442.57, 0.00291056/step Wall: 1442.57, 0.00291056/step, 0.0186922 hours remaining, 206.703125 MB of memory in use. ENERGY: 476880 761.6729 2078.3567 1983.0259 111.6029 -206040.3932 17930.3700 121.1333 0.0000 34248.7931 -148805.4385 299.1032 -183054.2315 -148707.9477 300.4308 -25.9087 8.2105 557866.8288 25.2107 25.0004 PRESSURE: 476920 -52.6842 -0.72546 205.101 67.4374 1.31612 93.3131 15.5355 153.27 56.2151 GPRESSURE: 476920 7.64066 121.529 203.444 79.7017 62.9914 -31.7759 -23.6113 206.171 38.1003 PRESSAVG: 476920 3.95475 -26.0757 170.234 -3.22086 -56.9799 17.7988 -59.4271 25.7624 8.03761 GPRESSAVG: 476920 7.41905 -26.0256 185.488 1.3459 -50.5128 22.8888 -68.0863 30.7104 0.222575 TIMING: 476920 CPU: 1442.69, 0.00292193/step Wall: 1442.69, 0.00292193/step, 0.0187328 hours remaining, 206.703125 MB of memory in use. ENERGY: 476920 738.0885 2082.0744 1996.1154 115.7599 -206091.4198 17841.3440 121.5819 0.0000 34411.5783 -148784.8774 300.5249 -183196.4557 -148686.1367 300.0090 1.6157 36.2441 558158.1660 -14.9959 -14.2904 PRESSURE: 476960 -57.0997 19.0714 291.414 79.2384 251.307 -175.847 173.466 -101.644 231.049 GPRESSURE: 476960 -38.8309 -3.40853 264.033 38.1542 248.326 -180.472 173.008 -126.396 314.343 PRESSAVG: 476960 -159.916 -122.554 161.473 -51.8789 91.5605 -130.283 17.2276 -63.2861 273.133 GPRESSAVG: 476960 -158.479 -115.256 149.422 -45.085 78.9511 -134.626 17.9312 -61.141 283.132 TIMING: 476960 CPU: 1442.81, 0.00292537/step Wall: 1442.81, 0.00292537/step, 0.0187224 hours remaining, 206.703125 MB of memory in use. ENERGY: 476960 736.2904 2112.3259 1975.9596 104.7326 -206340.7327 17994.7673 124.0284 0.0000 34492.6942 -148799.9343 301.2333 -183292.6285 -148705.0316 300.6126 141.7521 174.6125 556609.0816 68.2591 67.8683 PRESSURE: 477000 -180.827 -116.923 -122.016 -43.4478 17.9744 -12.5178 -134.611 55.3295 -79.3733 GPRESSURE: 477000 -78.4426 -136.093 -207.237 2.0897 13.1955 0.832426 -63.3964 84.8702 -70.4886 PRESSAVG: 477000 -175.439 -47.3999 -31.6654 20.5212 63.8253 -169.774 -94.6381 -100.495 53.4757 GPRESSAVG: 477000 -177.094 -51.3365 -27.2036 15.8336 74.1143 -176.328 -98.8611 -103.076 44.2871 TIMING: 477000 CPU: 1442.93, 0.00297989/step Wall: 1442.93, 0.00297989/step, 0.0190382 hours remaining, 206.906250 MB of memory in use. ENERGY: 477000 746.7168 2141.3876 1979.0290 115.9014 -205904.8423 17643.6719 115.6806 0.0000 34376.5347 -148785.9203 300.2188 -183162.4549 -148686.2829 300.4530 -80.7421 -45.2452 557521.5884 -19.3795 -19.5643 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 477000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 477000 WRITING COORDINATES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 477000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 477040 123.995 -40.2864 -240.3 -2.88118 297.173 -243.253 -170.728 -140.64 62.5422 GPRESSURE: 477040 177.717 -39.3194 -246.057 -0.692776 307.625 -278.961 -151.393 -104.648 100.578 PRESSAVG: 477040 -19.8769 -0.674509 -96.92 44.8193 95.5669 -76.4968 -63.3688 10.9456 34.0594 GPRESSAVG: 477040 -24.4318 -5.62524 -91.729 40.4879 97.7276 -72.7764 -63.8021 20.8289 37.389 TIMING: 477040 CPU: 1443.32, 0.00988856/step Wall: 1443.32, 0.00988856/step, 0.063067 hours remaining, 207.031250 MB of memory in use. ENERGY: 477040 719.0032 2169.3227 1975.6896 131.6641 -206233.0252 17914.4044 112.8680 0.0000 34402.7526 -148807.3207 300.4478 -183210.0732 -148717.6307 300.8287 161.2366 195.3066 557088.9317 36.5831 36.8949 PRESSURE: 477080 -191.34 78.1432 -174.375 91.6025 -127.566 -37.6827 -68.7901 27.6249 -291.154 GPRESSURE: 477080 -241.436 108.646 -277.312 119.493 -74.9295 36.5246 -67.7592 -43.3722 -205.447 PRESSAVG: 477080 -33.015 80.6743 -229.508 110.501 156.321 -103.374 -151.366 -25.5829 -69.5891 GPRESSAVG: 477080 -38.0951 79.6896 -244.248 104.417 152.81 -106.079 -149.71 -32.2894 -60.6341 TIMING: 477080 CPU: 1443.44, 0.00293099/step Wall: 1443.44, 0.00293099/step, 0.0186606 hours remaining, 207.031250 MB of memory in use. ENERGY: 477080 776.3424 2111.6455 1993.4840 119.4080 -206043.7732 17535.0516 118.5740 0.0000 34445.2924 -148943.9753 300.8193 -183389.2677 -148851.6662 299.8786 -203.3532 -173.9375 557910.3707 17.9055 18.0269 PRESSURE: 477120 -108.667 109.561 -121.613 108.911 203.26 63.9911 -13.8015 150.222 27.6418 GPRESSURE: 477120 -45.5298 107.58 -131.317 143.05 276.812 39.724 3.56207 77.636 -1.1265 PRESSAVG: 477120 -117.258 -1.37907 -185.797 8.12748 132.27 -33.0971 -59.321 41.4724 43.9185 GPRESSAVG: 477120 -109.409 7.49176 -179.116 9.7705 130.819 -33.9493 -56.222 36.2425 38.3142 TIMING: 477120 CPU: 1443.56, 0.00288373/step Wall: 1443.56, 0.00288373/step, 0.0183277 hours remaining, 207.031250 MB of memory in use. ENERGY: 477120 741.6630 2149.1116 1975.4480 109.5474 -206169.6464 17789.2149 117.5462 0.0000 34388.6098 -148898.5054 300.3243 -183287.1153 -148811.3364 300.4989 40.7449 76.7185 557339.2155 19.6433 19.9082 PRESSURE: 477160 -114.79 -29.1107 -196.848 -72.1638 -151.909 -85.8203 -109.728 -7.32856 -8.31218 GPRESSURE: 477160 -41.6474 37.1187 -286.007 -42.4215 -125.805 -82.128 -121.572 -110.066 -15.4157 PRESSAVG: 477160 -54.7246 -37.5843 -158.468 -68.1747 143.455 44.0897 -55.7653 134.758 -41.7522 GPRESSAVG: 477160 -53.7533 -37.5929 -153.809 -71.3385 145.05 43.2225 -56.1065 137.175 -42.8827 TIMING: 477160 CPU: 1443.67, 0.00292006/step Wall: 1443.67, 0.00292006/step, 0.0185261 hours remaining, 207.031250 MB of memory in use. ENERGY: 477160 760.0372 2123.9242 1985.7914 125.6490 -205935.5429 17714.2345 114.8975 0.0000 34230.4875 -148880.5216 298.9434 -183111.0091 -148775.8937 299.8539 -91.6704 -60.9559 557718.6002 15.6595 16.1379 PRESSURE: 477200 237.154 -26.5494 -79.7315 -78.2135 221.296 -32.5226 -79.4957 19.6549 75.2812 GPRESSURE: 477200 244.445 -79.6097 -134.48 -76.7085 249.765 -93.8221 -18.7807 -80.3999 127.102 PRESSAVG: 477200 1.08207 17.5244 -72.388 -35.1838 2.76683 -130.746 -25.8484 -62.7975 -31.3936 GPRESSAVG: 477200 1.44721 16.7974 -78.449 -34.2105 4.99743 -128.582 -22.2593 -63.5968 -34.07 TIMING: 477200 CPU: 1443.79, 0.00290607/step Wall: 1443.79, 0.00290607/step, 0.0184051 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: 477200 712.7674 2039.6327 1989.1666 116.1178 -206175.7127 17914.4506 114.1457 0.0000 34353.0659 -148936.3661 300.0139 -183289.4320 -148846.8954 299.5835 177.9104 207.1038 556897.3513 -9.1816 -9.2084 PRESSURE: 477240 238.667 -1.42234 -187.803 -18.0489 307.502 -47.1356 -190.419 -54.2832 206.967 GPRESSURE: 477240 340.567 5.51103 -185.791 -101.112 342.076 -16.3606 -177.223 -82.6353 161.699 PRESSAVG: 477240 148.078 113.633 -158.261 77.7709 44.4951 -96.5428 -172.394 -75.7682 -18.0315 GPRESSAVG: 477240 147.043 116.019 -145.967 83.5421 46.123 -93.1072 -177.396 -81.3065 -19.4304 TIMING: 477240 CPU: 1443.9, 0.00288384/step Wall: 1443.9, 0.00288384/step, 0.0182323 hours remaining, 207.031250 MB of memory in use. ENERGY: 477240 707.5990 2123.7474 1973.8637 115.3832 -206587.3673 18214.6752 117.0305 0.0000 34360.2795 -148974.7887 300.0769 -183335.0682 -148879.6164 299.8485 251.0454 281.4475 556399.9433 58.1804 57.9120 PRESSURE: 477280 34.5759 16.7875 -86.2386 22.3348 -108.974 168.573 -56.8915 118.031 178.444 GPRESSURE: 477280 48.1333 -38.1812 -81.9457 19.3773 -65.5269 249.552 -100.582 10.9171 223.138 PRESSAVG: 477280 72.6409 23.9092 -79.3737 32.2299 -40.3477 9.19508 -73.5177 -7.3903 -63.6882 GPRESSAVG: 477280 74.1623 21.8758 -87.8606 35.1824 -48.0558 0.864761 -67.7829 2.44395 -57.2951 TIMING: 477280 CPU: 1444.02, 0.002915/step Wall: 1444.02, 0.002915/step, 0.0183969 hours remaining, 207.031250 MB of memory in use. ENERGY: 477280 740.6846 2101.6355 1973.5736 112.7851 -206477.9274 17977.3941 121.2030 0.0000 34512.6974 -148937.9541 301.4080 -183450.6515 -148834.2686 299.8629 34.6819 68.5815 556759.6501 -10.4650 -10.3962 PRESSURE: 477320 -106.054 163.301 -199.437 109.585 -355.124 -117.545 -54.09 -201.814 53.7229 GPRESSURE: 477320 -53.5454 210.435 -193.802 102.345 -310.878 -145.765 -63.7178 -204.131 63.624 PRESSAVG: 477320 36.4267 51.7522 -169.817 18.4061 6.77227 -25.6265 -71.0877 -105.336 59.6165 GPRESSAVG: 477320 35.4008 46.4908 -152.679 15.2429 12.3835 -16.6477 -76.2615 -106.452 55.6321 TIMING: 477320 CPU: 1444.14, 0.00291106/step Wall: 1444.14, 0.00291106/step, 0.0183397 hours remaining, 207.031250 MB of memory in use. ENERGY: 477320 745.5385 2101.1675 1977.5158 130.0745 -205841.8428 17458.2653 128.5238 0.0000 34330.8278 -148969.9294 299.8197 -183300.7572 -148868.1149 300.2053 -135.8185 -100.2665 558020.3237 34.2718 34.4721 PRESSURE: 477360 -18.033 -3.46455 -318.079 -75.3917 9.77934 33.5327 -77.9921 10.2382 -18.7629 GPRESSURE: 477360 11.6062 11.7072 -277.555 13.4084 43.3031 67.6579 -64.3152 7.69546 16.9378 PRESSAVG: 477360 -65.9381 32.2324 -281.589 -34.3062 -32.8323 61.5081 -95.3002 -5.63425 56.339 GPRESSAVG: 477360 -71.6043 33.7772 -289.98 -26.822 -38.1228 57.6168 -98.3405 -11.1809 66.0958 TIMING: 477360 CPU: 1444.25, 0.00290681/step Wall: 1444.25, 0.00290681/step, 0.0182806 hours remaining, 207.031250 MB of memory in use. ENERGY: 477360 700.0672 2120.4436 1956.5394 121.6338 -206341.0880 17829.7910 120.8899 0.0000 34515.0554 -148976.6676 301.4286 -183491.7230 -148875.7190 299.8354 -9.0055 23.9490 557836.8720 -14.1438 -14.5438 PRESSURE: 477400 -77.0968 -34.9472 -126.323 -38.1745 331.505 -104.524 31.5882 -45.6287 -37.4641 GPRESSURE: 477400 -53.1727 -21.4647 -133.906 58.4993 335.273 -122.414 45.2829 -48.2625 40.604 PRESSAVG: 477400 -96.8751 102.796 -176.07 64.9235 41.07 -25.7818 35.0614 2.69565 -60.5832 GPRESSAVG: 477400 -93.5074 110.461 -172.844 58.7654 44.4081 -28.6974 36.6097 8.13646 -67.6134 TIMING: 477400 CPU: 1444.37, 0.0028877/step Wall: 1444.37, 0.0028877/step, 0.0181284 hours remaining, 207.031250 MB of memory in use. ENERGY: 477400 751.8655 2139.5776 1976.2289 106.4828 -206558.2715 18108.4767 113.0334 0.0000 34351.5823 -149011.0245 300.0009 -183362.6067 -148911.8861 300.5933 72.3147 107.5682 557823.8820 -38.7961 -38.9042 PRESSURE: 477440 -30.1848 33.6632 -140.766 68.6608 145.066 -225.016 -65.7959 -105.276 68.8701 GPRESSURE: 477440 -5.4447 6.22399 -79.4468 126.9 226.541 -231.881 -94.182 -166.273 77.7896 PRESSAVG: 477440 -21.1444 -28.3911 7.10579 1.91476 139.301 -102.822 116.339 -9.06428 15.9345 GPRESSAVG: 477440 -20.1901 -26.9941 3.70224 1.47127 138.374 -91.8168 115.812 -9.27951 15.0794 TIMING: 477440 CPU: 1444.49, 0.00292242/step Wall: 1444.49, 0.00292242/step, 0.0183138 hours remaining, 207.031250 MB of memory in use. ENERGY: 477440 750.1430 2099.2479 1964.2975 112.8861 -206399.0380 18085.1679 109.8777 0.0000 34257.5841 -149019.8338 299.1800 -183277.4179 -148928.9737 298.6709 61.2503 99.6287 557977.6057 44.6970 44.4209 PRESSURE: 477480 -162.107 -4.41447 -34.1215 18.9458 -194.025 -109.509 13.8348 -4.79241 110.217 GPRESSURE: 477480 -103.34 -75.0051 -79.3347 134.351 -179.172 -177.919 16.1867 67.7714 121.398 PRESSAVG: 477480 -84.6691 28.1677 -72.7235 58.1318 -25.4384 -245.961 -14.2994 -117.998 135.904 GPRESSAVG: 477480 -87.1422 18.7855 -77.5019 65.6905 -19.7343 -250.439 -21.3586 -113.93 133.31 TIMING: 477480 CPU: 1444.6, 0.0029271/step Wall: 1444.6, 0.0029271/step, 0.0183107 hours remaining, 207.031250 MB of memory in use. ENERGY: 477480 724.4702 2108.5764 1986.8627 120.0710 -206023.4483 17729.6472 109.9598 0.0000 34141.5201 -149102.3410 298.1664 -183243.8611 -149011.6106 299.0871 -81.9716 -53.7047 558571.3609 8.5989 8.8111 PRESSURE: 477520 193.34 -93.6107 58.4727 -85.2318 67.411 -254.063 78.6003 -175.752 164.594 GPRESSURE: 477520 176.874 -189.809 91.4656 -22.304 95.813 -276.172 86.5928 -205.136 244.894 PRESSAVG: 477520 -48.5504 4.30281 52.5228 19.8945 38.3674 -100.034 82.5819 -19.5221 -109.597 GPRESSAVG: 477520 -46.1643 6.58203 51.9724 16.1094 28.9275 -103.7 88.6913 -19.2061 -102.094 TIMING: 477520 CPU: 1444.72, 0.00287886/step Wall: 1444.72, 0.00287886/step, 0.0179769 hours remaining, 207.031250 MB of memory in use. ENERGY: 477520 758.5482 2118.1097 1967.2073 105.0658 -206563.5094 18200.5004 125.5179 0.0000 34161.2575 -149127.3026 298.3388 -183288.5601 -149036.4430 297.3844 141.7818 172.5272 558049.9522 -39.9266 -39.7769 PRESSURE: 477560 18.9257 -48.6755 -144.125 -65.7899 201.469 -183.512 -217.745 -99.0083 -78.1237 GPRESSURE: 477560 131.95 -40.1434 -135.853 -9.91486 142.49 -268.611 -372.296 -77.3513 -34.4389 PRESSAVG: 477560 89.4303 -49.8484 -34.0348 -53.3553 -3.75258 -133.802 -35.4953 -50.8985 113.692 GPRESSAVG: 477560 93.3186 -49.6961 -37.2304 -57.1877 1.00316 -129.309 -29.3559 -51.5133 106.101 TIMING: 477560 CPU: 1444.83, 0.00290935/step Wall: 1444.83, 0.00290935/step, 0.0181349 hours remaining, 207.031250 MB of memory in use. ENERGY: 477560 747.5353 2132.1496 1966.0703 118.5152 -206642.1932 18164.2000 127.2049 0.0000 34289.8750 -149096.6429 299.4620 -183386.5179 -149001.5918 299.0021 47.4235 80.0003 558230.3108 66.4565 66.8075 PRESSURE: 477600 49.5474 37.3604 155.441 14.8481 -250.483 -96.4429 45.4236 0.816708 107.734 GPRESSURE: 477600 19.784 20.0088 113.319 39.5728 -175.062 -130.928 34.5052 11.9599 165.569 PRESSAVG: 477600 82.5601 88.8223 62.2409 61.7557 -117.41 -144.02 -48.8715 -35.1869 22.8397 GPRESSAVG: 477600 83.8079 91.1348 59.901 67.3594 -118.638 -143.934 -49.7526 -48.5425 21.539 TIMING: 477600 CPU: 1444.95, 0.00292193/step Wall: 1444.95, 0.00292194/step, 0.0181809 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: 477600 727.0041 2141.0170 1952.6998 124.2790 -206006.9523 17815.8574 118.9858 0.0000 33974.3481 -149152.7612 296.7064 -183127.1093 -149052.0480 298.5733 -31.0671 3.4305 558526.4891 -4.0033 -4.4305 PRESSURE: 477640 -261.658 -16.1876 50.4087 -42.2259 -3.7648 17.7365 6.49211 -2.93274 -5.91544 GPRESSURE: 477640 -179.851 -3.57379 106.054 -6.78519 -0.762587 50.2757 -61.5053 -2.716 13.057 PRESSAVG: 477640 17.4089 29.1036 85.8106 3.4874 -89.4315 -57.6815 3.11843 -19.8348 180.349 GPRESSAVG: 477640 14.722 34.5757 94.7932 -3.30292 -85.8707 -69.0974 -9.6317 -9.00662 179.119 TIMING: 477640 CPU: 1445.07, 0.00291801/step Wall: 1445.07, 0.00291801/step, 0.0181241 hours remaining, 207.031250 MB of memory in use. ENERGY: 477640 732.2522 2170.4914 1938.8907 119.3036 -206099.4100 17706.8017 118.6794 0.0000 34189.1140 -149123.8769 298.5820 -183312.9909 -149026.9427 298.6194 -90.4461 -55.8521 558560.5437 36.1089 35.9902 PRESSURE: 477680 -370.216 -98.4902 10.3576 -94.3704 -357.664 -22.4015 19.3694 -55.3775 -54.1528 GPRESSURE: 477680 -371.408 -64.8696 28.7646 -93.8102 -321.655 -40.7488 83.8501 7.15917 11.3235 PRESSAVG: 477680 -125.702 -139.754 99.7001 -146.474 -118.148 -45.3099 76.9264 -61.6711 81.2883 GPRESSAVG: 477680 -126.526 -145.92 93.4576 -144.687 -124.417 -49.5628 86.1314 -53.6226 88.9807 TIMING: 477680 CPU: 1445.18, 0.00291251/step Wall: 1445.18, 0.00291251/step, 0.0180576 hours remaining, 207.031250 MB of memory in use. ENERGY: 477680 753.5410 2092.3358 1953.3810 111.1925 -205945.9224 17403.4328 117.8319 0.0000 34365.1870 -149149.0205 300.1197 -183514.2075 -149053.5581 298.9367 -260.6777 -227.2462 559037.1513 -54.1875 -53.9875 PRESSURE: 477720 -173.285 -42.9441 -201.56 -39.7749 19.8541 164.449 -122.029 65.978 415.59 GPRESSURE: 477720 -120.81 -70.3213 -172.575 -7.90259 5.72485 170.663 -142.079 82.9468 474.606 PRESSAVG: 477720 -89.1459 -42.3434 -60.9727 -42.4484 -117.995 8.04072 6.14936 -70.1372 195.725 GPRESSAVG: 477720 -87.184 -37.1632 -60.0753 -38.467 -114.788 23.6481 8.62411 -78.9868 189.786 TIMING: 477720 CPU: 1445.3, 0.00295396/step Wall: 1445.3, 0.00295396/step, 0.0182817 hours remaining, 207.031250 MB of memory in use. ENERGY: 477720 761.8041 2098.5969 1965.8986 103.7324 -206633.5397 18173.3520 119.2450 0.0000 34275.1549 -149135.7559 299.3335 -183410.9108 -149041.1461 299.3003 87.3865 119.8403 556709.1792 -3.8055 -4.0622 PRESSURE: 477760 -195.837 48.6534 99.0509 20.0948 -67.6075 85.0259 87.7849 14.4301 -162.368 GPRESSURE: 477760 -106.955 20.2492 41.6344 30.8507 -70.143 170.954 156.454 -13.6768 -148.804 PRESSAVG: 477760 -83.3937 -38.0791 -40.4147 -46.5736 101.135 157.169 -9.74031 83.8764 121.52 GPRESSAVG: 477760 -82.944 -42.345 -42.0664 -53.0158 100.752 165.397 -9.05551 83.7967 122.4 TIMING: 477760 CPU: 1445.42, 0.00296215/step Wall: 1445.42, 0.00296215/step, 0.0182995 hours remaining, 207.031250 MB of memory in use. ENERGY: 477760 722.9588 2071.2784 1976.3033 109.9275 -206405.5350 17834.3061 120.4981 0.0000 34433.5383 -149136.7244 300.7167 -183570.2627 -149034.5363 300.2189 -141.9376 -108.6341 556950.9237 46.4203 46.7359 PRESSURE: 477800 -107.115 -26.4051 228.969 -54.118 131.761 104.928 103.251 -7.65246 -62.9779 GPRESSURE: 477800 -95.7795 -10.7383 110.688 -64.4706 169.556 161.776 29.6499 -119.403 -15.8709 PRESSAVG: 477800 -7.4463 -48.0074 28.7565 -73.7504 32.5769 59.8885 -27.4881 -32.0112 -106.508 GPRESSAVG: 477800 -11.1387 -46.5077 21.2875 -73.312 33.8378 54.18 -29.6629 -30.8669 -104.174 TIMING: 477800 CPU: 1445.54, 0.00292729/step Wall: 1445.54, 0.00292729/step, 0.0180516 hours remaining, 207.031250 MB of memory in use. ENERGY: 477800 783.8341 2086.8009 1979.1597 116.6679 -206258.0839 17914.9752 125.8341 0.0000 34054.2724 -149196.5396 297.4044 -183250.8120 -149102.1191 299.8223 -12.7774 19.3019 555397.0726 -27.1257 -27.1584 PRESSURE: 477840 -107.06 -35.0618 14.6289 -68.9027 56.9794 274.724 -185.939 201.289 -229.445 GPRESSURE: 477840 -147.247 -1.18275 -3.46235 -113.753 116.558 249.134 -255.294 145.319 -149.531 PRESSAVG: 477840 -18.3767 -62.6291 111.327 -97.1473 142.225 101.424 -60.0441 -5.23745 -66.2495 GPRESSAVG: 477840 -22.1076 -73.9005 118.542 -86.7933 144.815 97.9631 -54.1242 -8.7734 -66.0887 TIMING: 477840 CPU: 1445.66, 0.00292508/step Wall: 1445.66, 0.00292508/step, 0.0180055 hours remaining, 207.031250 MB of memory in use. ENERGY: 477840 753.1899 2072.5692 1990.3517 110.6177 -206391.6583 17964.3392 122.4839 0.0000 34237.0536 -149141.0532 299.0007 -183378.1068 -149042.4858 298.8221 -93.1753 -60.0733 556197.3363 19.1994 18.8730 PRESSURE: 477880 -26.2772 92.2392 81.4957 71.5384 -84.8113 -32.2038 -32.2472 -35.9624 64.5115 GPRESSURE: 477880 -27.8926 139.792 74.7814 55.1552 -21.2213 20.8089 -48.381 -123.352 104.899 PRESSAVG: 477880 106.741 -3.85871 50.3893 -30.8928 87.7185 7.83451 -122.452 -35.2218 -137.208 GPRESSAVG: 477880 112.894 0.166492 55.5668 -40.5762 85.3882 8.07015 -132.012 -30.4213 -139.885 TIMING: 477880 CPU: 1445.77, 0.00293311/step Wall: 1445.77, 0.00293311/step, 0.0180224 hours remaining, 207.031250 MB of memory in use. ENERGY: 477880 724.6584 2087.4348 1954.8373 117.7779 -206533.8112 18127.9148 114.9605 0.0000 34311.8972 -149094.3304 299.6543 -183406.2275 -148996.6967 298.8870 -15.5257 18.5949 555636.4605 19.0838 19.4659 PRESSURE: 477920 -119.375 102.503 228.306 42.226 -38.5152 53.2693 157.254 181.026 -228.364 GPRESSURE: 477920 -134.855 28.9771 230.922 -34.0537 11.2245 59.0555 169.025 228.985 -165.8 PRESSAVG: 477920 -1.47679 49.4355 46.6067 4.43094 122.873 -38.0889 -28.401 36.9944 -25.5215 GPRESSAVG: 477920 3.2674 52.872 34.3806 12.8628 121.187 -44.8199 -19.0966 43.1035 -28.2973 TIMING: 477920 CPU: 1445.89, 0.00289095/step Wall: 1445.89, 0.00289095/step, 0.0177311 hours remaining, 207.031250 MB of memory in use. ENERGY: 477920 743.0081 2093.4420 1965.8169 107.8966 -206607.8909 17983.3519 136.9706 0.0000 34447.5598 -149129.8451 300.8391 -183577.4049 -149030.7300 299.8540 -128.7515 -96.4767 556558.6795 31.9582 32.0525 PRESSURE: 477960 18.6464 17.9789 83.4237 -48.0009 -44.6636 -212.644 59.0752 -35.1108 -156.008 GPRESSURE: 477960 68.27 -42.6894 110.813 -11.4331 -62.9045 -223.011 10.0044 -36.9022 -88.4611 PRESSAVG: 477960 33.5985 20.9015 117.645 -50.1495 -66.6451 -119.491 64.6177 36.7264 -78.7459 GPRESSAVG: 477960 34.2328 18.029 127.267 -60.2954 -65.0777 -116.502 64.7633 32.7396 -80.7885 TIMING: 477960 CPU: 1446.01, 0.00292598/step Wall: 1446.01, 0.00292598/step, 0.0179135 hours remaining, 207.031250 MB of memory in use. ENERGY: 477960 755.6674 2025.2362 1955.1669 123.0234 -206359.5766 17870.2543 130.2449 0.0000 34351.4464 -149148.5371 299.9997 -183499.9835 -149058.6970 299.2382 -60.6752 -27.6986 557246.0761 -37.2642 -37.2111 PRESSURE: 478000 418.396 -46.7976 32.2093 -42.6855 -78.6534 35.0023 67.9372 162.779 -74.6526 GPRESSURE: 478000 377.644 -88.8477 69.9052 -44.1904 -35.2291 -69.2216 64.7737 226.749 11.4032 PRESSAVG: 478000 57.9568 -50.9049 89.7016 -85.7804 -29.6236 -81.0625 88.0708 74.9687 87.7098 GPRESSAVG: 478000 55.3451 -40.5982 92.8466 -88.175 -34.5368 -85.8889 78.7883 76.4823 93.837 TIMING: 478000 CPU: 1446.12, 0.00293649/step Wall: 1446.12, 0.00293649/step, 0.0179452 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: 478000 726.0007 2052.2381 1961.9056 107.9895 -206115.4718 17819.9884 105.8259 0.0000 34170.1690 -149171.3546 298.4166 -183341.5237 -149069.6013 299.8882 88.3633 117.9395 557079.5002 38.6810 38.2151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 478000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 478000 WRITING COORDINATES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 478000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 478040 -477.062 -251.563 -1.02914 -246.181 15.7088 -33.9249 26.7746 -2.83374 111.964 GPRESSURE: 478040 -462.124 -188.359 99.8573 -208.131 45.9094 37.3406 -34.6324 -61.5875 158.809 PRESSAVG: 478040 68.7155 -0.304191 94.6069 12.271 17.672 -40.2946 141.535 46.372 -17.2753 GPRESSAVG: 478040 63.0346 -11.0529 93.2706 13.7423 20.4811 -28.311 143.605 43.7168 -15.4513 TIMING: 478040 CPU: 1446.26, 0.00339134/step Wall: 1446.26, 0.00339134/step, 0.0206872 hours remaining, 207.031250 MB of memory in use. ENERGY: 478040 750.7441 2088.6145 1962.9734 97.9004 -205646.6220 17515.0337 102.8950 0.0000 33975.2436 -149153.2173 296.7143 -183128.4609 -149051.5692 297.8439 -116.4628 -85.8017 557845.9635 23.0374 22.6882 PRESSURE: 478080 -155.024 38.8277 -60.3368 53.349 -401.306 288.98 -76.5866 143.883 -161.535 GPRESSURE: 478080 -138.644 36.4537 -39.3109 59.69 -392.19 263.257 -118.049 87.5692 -90.5263 PRESSAVG: 478080 -61.5148 -49.3628 17.039 -42.8363 -80.1784 108.787 19.2012 50.5578 65.6802 GPRESSAVG: 478080 -61.1814 -39.0616 14.1669 -45.8355 -81.0392 93.6169 21.8893 54.5169 67.5791 TIMING: 478080 CPU: 1446.37, 0.00286385/step Wall: 1446.37, 0.00286385/step, 0.0174376 hours remaining, 207.031250 MB of memory in use. ENERGY: 478080 742.1570 2074.7506 1971.8369 113.1523 -205662.5534 17352.3970 105.0421 0.0000 34224.4464 -149078.7711 298.8906 -183303.2174 -148980.6081 298.3882 -239.2879 -207.1201 558856.9106 -25.3377 -24.8805 PRESSURE: 478120 37.8673 207.774 -165.599 168.469 35.8679 45.4788 -191.368 -147.026 300.476 GPRESSURE: 478120 73.6554 288.243 -124.869 110.655 68.4935 20.5661 -165.686 -124.97 331.889 PRESSAVG: 478120 8.87751 18.2803 -120.515 7.05012 -134.204 129.519 -137.01 -48.4981 101.535 GPRESSAVG: 478120 10.2839 13.8111 -115.072 10.4148 -126.174 145.171 -140.292 -57.652 91.9892 TIMING: 478120 CPU: 1446.49, 0.00293558/step Wall: 1446.49, 0.00293558/step, 0.0178418 hours remaining, 207.031250 MB of memory in use. ENERGY: 478120 716.5290 2074.2797 2004.3764 124.2743 -206424.6695 18080.6122 108.2736 0.0000 34285.7630 -149030.5614 299.4261 -183316.3244 -148938.3280 298.8099 124.7372 158.0127 557769.5142 -7.9305 -7.9671 PRESSURE: 478160 -103.783 33.2504 89.8948 1.06537 -178.115 210.971 101.731 75.9315 42.9945 GPRESSURE: 478160 -104.323 88.4796 113.611 -83.462 -118.594 237.929 133.96 66.0517 96.2986 PRESSAVG: 478160 42.4329 -5.64029 -40.6708 -57.664 -84.9428 125.198 -64.217 -40.6181 135.097 GPRESSAVG: 478160 41.947 -11.2352 -38.3495 -51.0581 -89.9661 127.305 -69.9423 -41.7623 138.988 TIMING: 478160 CPU: 1446.61, 0.0028821/step Wall: 1446.61, 0.0028821/step, 0.0174848 hours remaining, 207.031250 MB of memory in use. ENERGY: 478160 738.0803 2083.5969 1988.5816 108.5705 -205773.7939 17795.2133 98.3152 0.0000 33973.5543 -148987.8818 296.6995 -182961.4361 -148889.3590 298.6505 -79.6344 -42.2060 558819.4250 30.8623 30.3231 PRESSURE: 478200 -308.195 -51.8716 -61.4355 -42.4639 -81.9978 38.4976 -58.5833 -41.9053 -360.806 GPRESSURE: 478200 -258.723 -91.9832 -58.812 -16.1326 -49.7385 69.2185 -7.30672 -18.2358 -329.809 PRESSAVG: 478200 -58.3012 32.327 -41.5795 24.0307 76.1983 229.626 -28.4436 128.16 -41.2352 GPRESSAVG: 478200 -51.2954 38.0507 -45.9618 23.6138 70.1049 216.694 -16.2719 130.772 -41.5844 TIMING: 478200 CPU: 1446.72, 0.00290178/step Wall: 1446.72, 0.00290178/step, 0.0175719 hours remaining, 207.031250 MB of memory in use. ENERGY: 478200 779.9596 2054.7552 1988.9753 127.4920 -206148.5588 17721.9905 105.4128 0.0000 34402.8073 -148967.1659 300.4483 -183369.9732 -148866.7856 299.6320 -250.3329 -212.7567 558496.9598 -7.7794 -7.5916 PRESSURE: 478240 -173.785 75.7224 131.588 88.5417 37.2811 -103.662 96.9017 -109.121 -106.33 GPRESSURE: 478240 -133.607 42.7527 44.319 96.6723 38.6032 -106.676 121.581 -37.387 -55.5921 PRESSAVG: 478240 -75.9788 -104.275 147.222 -91.5106 100.664 8.61746 134.902 -41.4565 -72.6791 GPRESSAVG: 478240 -79.4006 -112.211 148.067 -92.3223 100.726 15.8719 130.68 -42.7414 -69.0597 TIMING: 478240 CPU: 1446.84, 0.00287468/step Wall: 1446.84, 0.00287468/step, 0.0173758 hours remaining, 207.031250 MB of memory in use. ENERGY: 478240 750.7329 2070.7203 1959.6669 108.1197 -205709.5339 17752.6148 122.8953 0.0000 34029.4228 -148915.3612 297.1874 -182944.7840 -148821.4991 298.9252 -80.9449 -50.1986 558563.2635 -15.9981 -15.9113 PRESSURE: 478280 -194.596 -91.3814 29.3883 -78.5786 3.33354 77.8694 -1.34344 75.5684 -269.732 GPRESSURE: 478280 -144.179 -82.7427 50.8025 -149.096 43.9593 55.1198 10.79 15.0374 -235.466 PRESSAVG: 478280 -98.6552 -25.006 198.217 -11.6261 121.89 -6.20466 154.529 4.45576 -44.7244 GPRESSAVG: 478280 -104.455 -16.7836 199.508 -23.1505 125.804 -11.2812 148.915 5.36478 -42.0889 TIMING: 478280 CPU: 1446.95, 0.00289778/step Wall: 1446.95, 0.00289778/step, 0.0174833 hours remaining, 207.031250 MB of memory in use. ENERGY: 478280 747.1459 2087.8222 1958.9035 109.0598 -205982.4810 17823.0071 107.2763 0.0000 34190.6223 -148958.6439 298.5952 -183149.2662 -148864.0262 298.3741 -153.6650 -111.8951 557830.1503 -7.1633 -6.9132 PRESSURE: 478320 -135.006 -26.1078 17.6666 29.1898 -219.107 86.9917 -10.2854 14.8027 -65.3497 GPRESSURE: 478320 -45.2842 -37.5268 -24.6945 34.038 -217.883 78.1096 18.7484 32.4642 -54.2239 PRESSAVG: 478320 -58.6942 -64.4699 23.1976 -38.2925 26.7668 -44.179 -1.39143 -87.4802 7.76647 GPRESSAVG: 478320 -49.1585 -62.4278 15.4019 -30.0909 22.214 -43.7565 8.56753 -85.1924 3.9401 TIMING: 478320 CPU: 1447.07, 0.00289599/step Wall: 1447.07, 0.00289599/step, 0.0174403 hours remaining, 207.031250 MB of memory in use. ENERGY: 478320 728.0902 2116.5383 1948.7529 114.8746 -206059.0188 17778.0488 111.2751 0.0000 34283.5712 -148977.8678 299.4070 -183261.4390 -148869.7034 298.9757 -139.8210 -105.7969 557873.4822 -8.0536 -7.6681 PRESSURE: 478360 18.1636 84.7344 87.2969 97.8021 -122.616 26.618 103.372 -14.3108 -203.323 GPRESSURE: 478360 70.7723 -39.9157 90.6878 226.048 -75.5189 -34.108 81.7104 -6.34278 -199.569 PRESSAVG: 478360 173.848 -1.98097 69.8841 41.3983 8.31313 106.561 58.7115 30.5585 -107.509 GPRESSAVG: 478360 164.642 -4.28321 63.319 38.3551 13.4031 104.801 64.0507 27.1709 -103.938 TIMING: 478360 CPU: 1447.18, 0.00290349/step Wall: 1447.18, 0.00290349/step, 0.0174532 hours remaining, 207.031250 MB of memory in use. ENERGY: 478360 737.2699 2026.9923 1943.5850 126.8012 -206146.3124 17885.2625 110.5797 0.0000 34387.4534 -148928.3683 300.3142 -183315.8217 -148829.9671 299.5504 -102.5920 -68.1052 557682.9519 24.8839 24.7021 PRESSURE: 478400 -238.671 107.868 41.2207 105.559 -233.15 6.30723 108.157 48.9303 -268.029 GPRESSURE: 478400 -274.006 171.873 101.426 39.8872 -181.215 69.659 43.799 85.1496 -189.397 PRESSAVG: 478400 57.9136 -92.114 95.9335 -87.7802 21.5095 -67.4107 136.414 -52.5734 -44.6253 GPRESSAVG: 478400 58.7895 -85.0745 109.804 -89.5411 22.5365 -59.6579 130.183 -50.1247 -46.5992 TIMING: 478400 CPU: 1447.3, 0.00295684/step Wall: 1447.3, 0.00295684/step, 0.017741 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: 478400 771.2256 2120.0954 1962.5933 118.8133 -205994.9820 17689.6446 114.4395 0.0000 34280.6859 -148937.4844 299.3818 -183218.1702 -148843.6618 299.5929 -246.6166 -214.8727 558267.3738 11.5993 11.5756 PRESSURE: 478440 -12.5398 49.3435 -158.315 -26.3346 72.0765 -88.5502 -63.2365 -1.91822 391.209 GPRESSURE: 478440 -12.1582 46.1284 -193.293 16.6504 143.407 -42.8705 13.6192 14.5355 430.186 PRESSAVG: 478440 46.5667 112.341 28.3305 62.9267 -179.509 -89.4883 123.923 -30.9188 111.437 GPRESSAVG: 478440 50.6453 105.19 27.1237 75.1009 -182.176 -88.436 127.089 -34.4377 110.301 TIMING: 478440 CPU: 1447.42, 0.00289369/step Wall: 1447.42, 0.00289368/step, 0.01733 hours remaining, 207.031250 MB of memory in use. ENERGY: 478440 726.0245 2090.9288 1988.9516 112.1443 -206231.3171 17899.4091 114.3428 0.0000 34328.5807 -148970.9353 299.8000 -183299.5161 -148874.3430 299.5913 150.2486 187.1449 556751.0095 -7.1683 -7.0765 PRESSURE: 478480 -63.1345 46.894 152.366 53.2206 -259.926 65.9446 61.9205 124.66 -143.828 GPRESSURE: 478480 -41.5416 -11.7695 113.889 30.1343 -288.209 55.0769 92.0376 112.307 -26.8522 PRESSAVG: 478480 -54.7283 139.571 86.3392 100.301 -73.2787 39.9626 91.6608 120.482 164.437 GPRESSAVG: 478480 -61.7269 139.79 82.8474 86.8466 -75.6249 31.7316 80.1053 127.361 172.999 TIMING: 478480 CPU: 1447.54, 0.00290962/step Wall: 1447.54, 0.00290962/step, 0.0173931 hours remaining, 207.031250 MB of memory in use. ENERGY: 478480 760.9273 2137.6769 1967.7568 114.3113 -205880.9346 17682.3673 124.1601 0.0000 34176.5020 -148917.2328 298.4719 -183093.7348 -148822.4126 299.2186 -155.6297 -118.8675 558107.2968 12.1434 11.8823 PRESSURE: 478520 -164.914 -10.1868 11.0503 -16.5624 -37.2412 91.2678 -71.5973 84.1801 -148.437 GPRESSURE: 478520 -176.164 60.13 11.201 -81.826 -30.764 101.345 -46.8412 66.2484 -52.9246 PRESSAVG: 478520 16.1558 5.00245 125.015 14.4514 -178.227 -49.8657 2.94425 -37.0256 109.989 GPRESSAVG: 478520 21.2847 4.73978 123.143 12.8646 -176.172 -38.5376 10.9507 -42.1901 101.211 TIMING: 478520 CPU: 1447.65, 0.00291378/step Wall: 1447.65, 0.00291378/step, 0.0173856 hours remaining, 207.031250 MB of memory in use. ENERGY: 478520 735.6411 2154.4727 1974.2180 105.1560 -206007.8243 17698.8408 130.1760 0.0000 34302.3565 -148906.9633 299.5710 -183209.3198 -148810.0462 300.0939 -116.8640 -86.6176 558704.3969 -17.3608 -17.8922 PRESSURE: 478560 -285.499 252.147 84.7853 266.754 -272.12 226.315 -15.5201 180.578 -73.8651 GPRESSURE: 478560 -246.944 207.909 115.228 278.209 -230.788 207.471 -61.5074 220.466 -44.2807 PRESSAVG: 478560 -15.748 243.607 147.299 238.228 -62.8029 96.9996 78.1316 69.7583 -60.6004 GPRESSAVG: 478560 -14.3366 248.553 147.563 234.782 -59.8996 93.6071 73.3793 80.75 -64.0975 TIMING: 478560 CPU: 1447.77, 0.00291187/step Wall: 1447.77, 0.00291187/step, 0.0173418 hours remaining, 207.031250 MB of memory in use. ENERGY: 478560 732.6107 2125.4529 1990.1441 128.2291 -205580.0214 17439.4171 118.9779 0.0000 34089.1410 -148956.0487 297.7089 -183045.1898 -148864.6329 299.1321 -210.4947 -174.0043 559949.8309 -46.3838 -46.1113 PRESSURE: 478600 -251.385 -112.667 345.134 -50.5295 -44.8723 -84.6376 193.753 -142.646 -39.7196 GPRESSURE: 478600 -200.571 -40.821 347.646 22.4155 16.5873 -46.9921 231.824 -85.0492 -53.598 PRESSAVG: 478600 -11.9687 8.48618 237.988 52.7969 -58.1042 66.3093 108.613 14.3016 97.1625 GPRESSAVG: 478600 -16.741 1.1543 243.345 60.046 -57.8712 62.7686 106.278 10.4152 100.935 TIMING: 478600 CPU: 1447.88, 0.00290271/step Wall: 1447.88, 0.00290271/step, 0.017255 hours remaining, 207.031250 MB of memory in use. ENERGY: 478600 740.4684 2097.9033 1989.3764 117.2368 -205932.8728 17753.5908 106.8299 0.0000 34162.0373 -148965.4300 298.3456 -183127.4673 -148863.1034 298.1272 -111.9922 -79.1940 559075.9816 9.0299 8.7743 PRESSURE: 478640 -212.801 -128.853 152.003 -13.4428 -61.7752 12.2226 -4.4871 -24.3221 -82.0549 GPRESSURE: 478640 -151.763 -229.068 149.189 -11.219 -37.0616 33.7649 21.5029 -51.6483 -70.961 PRESSAVG: 478640 -50.1248 -87.0607 210.525 1.65086 38.4859 82.6707 57.8207 36.5575 26.3707 GPRESSAVG: 478640 -50.4492 -83.9418 210.504 6.72424 33.9695 77.1851 61.4973 31.5236 30.4173 TIMING: 478640 CPU: 1448, 0.00291275/step Wall: 1448, 0.00291275/step, 0.0172823 hours remaining, 207.031250 MB of memory in use. ENERGY: 478640 747.9414 2070.2032 2000.2349 111.3284 -205892.7865 17723.5574 112.3937 0.0000 34161.3853 -148965.7422 298.3399 -183127.1275 -148869.5565 299.3095 -118.8771 -86.5953 558859.4198 4.9106 4.6459 PRESSURE: 478680 -372.466 -17.7328 157.984 67.4432 45.5319 43.6086 40.5978 35.0977 14.4272 GPRESSURE: 478680 -309.392 -37.47 212.809 28.7656 76.5174 21.9789 -19.5023 67.8894 26.8899 PRESSAVG: 478680 -142.447 -122.977 170.634 -20.0188 73.1347 0.168446 32.7441 -26.8097 66.6538 GPRESSAVG: 478680 -138.225 -128.633 171.388 -22.5514 72.0594 3.7717 34.7766 -32.2877 63.2517 TIMING: 478680 CPU: 1448.12, 0.00289441/step Wall: 1448.12, 0.00289441/step, 0.0171414 hours remaining, 207.031250 MB of memory in use. ENERGY: 478680 751.8883 2164.4832 2017.9620 106.2799 -206159.3731 17984.7132 121.5567 0.0000 34095.3153 -148917.1745 297.7629 -183012.4899 -148821.7958 299.1184 -104.1689 -68.6615 558724.3437 -0.8861 -0.9714 PRESSURE: 478720 -159.916 -55.2301 128.851 -71.6241 -111.932 51.6645 80.6757 -11.0028 10.7507 GPRESSURE: 478720 -127.869 -32.5984 186.603 -53.063 -100.646 -16.6664 14.427 55.6993 64.3132 PRESSAVG: 478720 71.4007 36.7713 147.209 83.0447 53.6692 -1.78091 60.0137 -36.1152 -52.8486 GPRESSAVG: 478720 69.1928 42.7559 143.042 83.1662 54.3646 -3.87338 57.8808 -23.6123 -50.8412 TIMING: 478720 CPU: 1448.23, 0.00291142/step Wall: 1448.23, 0.00291142/step, 0.0172097 hours remaining, 207.031250 MB of memory in use. ENERGY: 478720 739.3180 2105.5741 1970.7761 100.4454 -206098.2171 17852.6663 115.6940 0.0000 34377.5459 -148836.1974 300.2277 -183213.7432 -148731.1503 300.0199 -87.0323 -54.7340 559374.8354 24.0738 24.2387 PRESSURE: 478760 -105.448 -159.883 -38.6127 -178.101 -247.533 120.958 -1.90947 85.7919 -136.763 GPRESSURE: 478760 -122.122 -137.875 72.9297 -194.895 -181.765 179.588 -1.84489 93.6428 -85.1602 PRESSAVG: 478760 -12.4829 14.8298 26.5213 -9.4912 -36.379 46.519 24.4169 -11.2981 52.813 GPRESSAVG: 478760 -9.21838 18.3824 19.9395 -16.9835 -31.8531 58.4351 32.0476 -22.7843 45.7463 TIMING: 478760 CPU: 1448.35, 0.00291367/step Wall: 1448.35, 0.00291366/step, 0.0171906 hours remaining, 207.031250 MB of memory in use. ENERGY: 478760 742.1002 2155.3542 1962.5428 116.9912 -206198.3142 17836.3932 120.1692 0.0000 34370.1821 -148894.5812 300.1633 -183264.7634 -148797.8376 299.4647 -163.2481 -129.6825 559474.5529 1.3170 1.5583 PRESSURE: 478800 60.1454 -55.9638 -124.556 -64.1398 -170.114 -11.7197 -150.971 -15.2454 -6.83589 GPRESSURE: 478800 104.892 19.0857 -105.846 -80.7035 -176.298 -95.781 -55.455 47.0527 47.6093 PRESSAVG: 478800 64.9883 -63.5275 -87.1289 -79.3588 -107.795 59.6455 -74.5106 43.9238 -51.2415 GPRESSAVG: 478800 63.7022 -58.143 -84.8936 -80.3205 -110.506 60.674 -79.5823 44.9501 -47.1416 TIMING: 478800 CPU: 1448.47, 0.00290122/step Wall: 1448.47, 0.00290122/step, 0.017085 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: 478800 746.8739 2089.4712 2004.7709 122.6875 -205901.2967 17851.4531 122.4903 0.0000 34110.1371 -148853.4127 297.8923 -182963.5499 -148757.0635 299.2902 -38.9350 -7.9323 560016.9624 -31.3496 -31.3153 PRESSURE: 478840 118.569 -13.9873 -24.0635 18.2578 187.861 -73.0148 -62.8499 -104.286 235.542 GPRESSURE: 478840 168.513 59.7079 -17.8198 -46.5224 249.553 -81.8675 -82.2684 -53.4399 227.047 PRESSAVG: 478840 83.193 -23.5214 -30.1535 -4.37033 -31.7986 71.2454 -68.2281 49.1208 -10.5296 GPRESSAVG: 478840 74.6043 -26.2488 -25.8598 2.41285 -24.1734 67.2794 -66.8577 52.9407 -8.48152 TIMING: 478840 CPU: 1448.58, 0.00290052/step Wall: 1448.58, 0.00290052/step, 0.0170486 hours remaining, 207.031250 MB of memory in use. ENERGY: 478840 769.5242 2079.5863 1962.2127 127.2226 -206415.0784 18175.6454 110.4853 0.0000 34382.7692 -148807.6326 300.2733 -183190.4018 -148714.6372 299.7958 180.6575 215.0378 558160.5224 13.6216 13.9831 PRESSURE: 478880 -13.8972 -49.5161 48.849 -25.6595 121.438 14.1754 40.3949 39.1437 462.044 GPRESSURE: 478880 56.8322 -51.5115 92.1697 3.54302 150.093 18.2242 4.49457 -13.5459 450.144 PRESSAVG: 478880 42.7273 -54.6296 63.5229 -32.3524 110.28 44.8875 41.7125 37.1014 12.5606 GPRESSAVG: 478880 48.6135 -57.7393 70.4076 -27.2937 102.058 41.9671 33.2074 32.189 14.3454 TIMING: 478880 CPU: 1448.7, 0.00292759/step Wall: 1448.7, 0.00292759/step, 0.0171752 hours remaining, 207.031250 MB of memory in use. ENERGY: 478880 756.5774 2051.9101 1979.7558 123.2712 -206187.3693 18086.3555 117.2742 0.0000 34219.4277 -148852.7974 298.8468 -183072.2251 -148757.9738 299.1129 189.8618 219.0233 558629.4489 55.1893 55.0056 PRESSURE: 478920 -22.4419 94.4238 -110.629 116.909 -302.29 -116.399 -69.0063 0.287706 108.309 GPRESSURE: 478920 -14.7447 87.9092 -221.911 119.831 -225.943 -144.194 -23.0852 21.8692 129.806 PRESSAVG: 478920 -29.4395 72.1798 20.4631 96.6129 -185.038 -153.394 40.829 -67.4091 191.985 GPRESSAVG: 478920 -31.5324 63.7525 10.4996 94.4781 -183.484 -155.973 44.9358 -57.5247 193.56 TIMING: 478920 CPU: 1448.81, 0.00289104/step Wall: 1448.81, 0.00289104/step, 0.0169286 hours remaining, 207.031250 MB of memory in use. ENERGY: 478920 731.4901 2057.9145 1976.8963 109.0674 -205816.1887 17627.1340 109.7384 0.0000 34331.7429 -148872.2052 299.8276 -183203.9481 -148773.8979 299.4782 -72.1409 -36.9605 558509.5531 -7.4975 -7.1522 PRESSURE: 478960 -254.982 128.439 -72.9727 191.224 -206.045 -121.123 -12.8983 -33.5368 -486.327 GPRESSURE: 478960 -210.333 158.147 -4.75662 170.511 -191.377 -109.967 -71.0158 29.0927 -445.647 PRESSAVG: 478960 1.96551 88.7517 -73.8 130.866 -127.583 54.1856 -19.6551 146.934 66.1574 GPRESSAVG: 478960 3.22898 92.7972 -69.5762 129.721 -129.824 60.2762 -19.3303 144.905 66.4049 TIMING: 478960 CPU: 1448.93, 0.00290068/step Wall: 1448.93, 0.00290068/step, 0.0169529 hours remaining, 207.031250 MB of memory in use. ENERGY: 478960 730.0898 2074.6750 1974.2099 126.4443 -205733.3967 17511.3082 114.2893 0.0000 34231.8844 -148970.4957 298.9556 -183202.3801 -148881.3623 299.0925 -315.7847 -282.4520 559821.2172 -19.8200 -20.0632 PRESSURE: 479000 -268.229 -153.616 -175.753 -88.7144 114.815 -5.42159 -102.719 -23.9862 -277.977 GPRESSURE: 479000 -269.467 -187.991 -197.622 -41.7829 155.44 5.32114 -136.006 -46.3581 -216.389 PRESSAVG: 479000 -47.6348 -39.7324 -115.264 28.8521 125.682 14.9286 -62.8556 57.9362 -41.2703 GPRESSAVG: 479000 -44.4537 -35.5851 -122.008 33.4816 126.329 11.8633 -53.1139 59.5148 -44.226 TIMING: 479000 CPU: 1449.05, 0.0029372/step Wall: 1449.05, 0.00293719/step, 0.0171336 hours remaining, 207.031250 MB of memory in use. ENERGY: 479000 764.6463 2040.3553 1968.0613 116.3292 -206078.4098 17883.7750 122.1314 0.0000 34173.6222 -149009.4890 298.4467 -183183.1112 -148911.0138 299.0773 -143.7969 -110.1385 558843.2837 12.2590 12.5498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 479000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 479000 WRITING COORDINATES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 479000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 479040 157.489 65.559 -118.087 137.255 -25.9104 58.154 -5.50841 8.58116 -172.305 GPRESSURE: 479040 188.602 116.605 -78.5108 77.6114 61.2666 100.296 -117.979 18.1608 -185.497 PRESSAVG: 479040 28.2046 63.1793 -85.3247 135.817 42.4954 32.6684 19.5136 -5.48698 -16.7326 GPRESSAVG: 479040 29.8075 55.7889 -71.796 136.892 48.1862 41.4096 3.99095 -19.1159 -22.669 TIMING: 479040 CPU: 1449.23, 0.00458863/step Wall: 1449.23, 0.00458863/step, 0.026716 hours remaining, 207.031250 MB of memory in use. ENERGY: 479040 751.9416 2058.9574 1986.9367 124.5284 -206113.9810 17938.7744 119.7970 0.0000 34074.4119 -149058.6335 297.5803 -183133.0455 -148969.1966 299.4723 -13.5754 21.4570 557863.9117 17.9891 18.4416 PRESSURE: 479080 35.5923 57.4955 -253.383 109.964 -16.3508 296.476 -204.149 221.479 21.8781 GPRESSURE: 479080 118.964 73.9462 -248.649 63.3499 3.56648 225.83 -218.612 193.779 12.2381 PRESSAVG: 479080 52.2712 40.4928 -205.595 99.8624 -25.9339 122.996 -107.94 57.1029 -30.3831 GPRESSAVG: 479080 49.7439 45.2038 -213.382 101.602 -26.8612 103.079 -101.75 72.9061 -27.8704 TIMING: 479080 CPU: 1449.35, 0.00292908/step Wall: 1449.35, 0.00292909/step, 0.0170213 hours remaining, 207.031250 MB of memory in use. ENERGY: 479080 720.3888 2097.2769 1968.4036 95.9648 -206277.3256 17951.3281 120.3039 0.0000 34224.5243 -149099.1353 298.8913 -183323.6595 -149000.4228 298.4150 13.7065 44.9228 557504.7176 -1.3486 -1.6626 PRESSURE: 479120 -68.3773 79.9876 -161.265 96.197 222.428 99.8163 -166.49 13.078 97.6691 GPRESSURE: 479120 -4.44374 40.2574 -189.96 58.9316 226.858 141.397 -137.271 8.81461 130.438 PRESSAVG: 479120 39.8122 -12.6098 -127.394 20.0489 -13.792 104.51 -120.234 34.4577 -68.8411 GPRESSAVG: 479120 47.5609 -22.0824 -131.628 22.7244 -20.7642 112.939 -121.738 24.5315 -70.0927 TIMING: 479120 CPU: 1449.46, 0.0028834/step Wall: 1449.46, 0.00288341/step, 0.0167238 hours remaining, 207.031250 MB of memory in use. ENERGY: 479120 724.1114 2072.9713 1966.1711 106.5205 -206212.8373 17939.5221 113.3901 0.0000 34212.9374 -149077.2134 298.7901 -183290.1508 -148979.7021 298.4995 83.9065 117.6172 557929.7484 -14.2736 -14.4320 PRESSURE: 479160 -40.8836 -132.631 -117.867 -157.944 -45.9297 112.715 -176.525 19.7236 4.77607 GPRESSURE: 479160 -8.78219 -60.5639 -131.919 -137.243 -24.5914 135.019 -125.166 26.0148 52.8143 PRESSAVG: 479160 -64.171 -35.3064 -30.8168 -34.4778 57.2245 31.7294 -78.6791 -76.3779 -62.1574 GPRESSAVG: 479160 -68.4616 -30.8738 -42.9902 -40.1706 58.403 43.1907 -75.5163 -79.7995 -58.8239 TIMING: 479160 CPU: 1449.58, 0.00287623/step Wall: 1449.58, 0.00287623/step, 0.0166502 hours remaining, 207.031250 MB of memory in use. ENERGY: 479160 732.4788 2080.0559 1982.5454 111.5852 -205983.4341 17722.6030 113.8671 0.0000 34169.9387 -149070.3601 298.4146 -183240.2988 -148972.3427 298.4439 -27.3457 6.4803 558567.9142 -23.0346 -22.9608 PRESSURE: 479200 -115.372 136.705 25.0991 68.4304 46.7578 92.5638 70.1192 43.1329 205.835 GPRESSURE: 479200 -34.5953 68.4711 131.099 121.826 12.163 67.1943 42.3233 74.28 258.519 PRESSAVG: 479200 38.9498 7.25422 -61.2742 -48.2831 -9.98993 113.088 -75.2027 34.1303 39.43 GPRESSAVG: 479200 36.732 4.7747 -46.7063 -47.3895 -5.75341 91.9519 -81.025 53.0797 37.5364 TIMING: 479200 CPU: 1449.7, 0.00290016/step Wall: 1449.7, 0.00290016/step, 0.0167565 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: 479200 725.2158 2089.2606 1994.4432 110.8263 -206119.3882 17814.1143 107.5742 0.0000 34223.9352 -149054.0186 298.8861 -183277.9538 -148951.9226 298.6361 45.7405 78.6955 558150.2638 22.7966 22.8383 PRESSURE: 479240 -1.72115 78.3705 32.0109 -10.4667 90.8022 103.27 163.264 85.528 491.727 GPRESSURE: 479240 25.1322 80.7617 62.7143 -9.79231 155.53 241.997 138.884 38.665 510.245 PRESSAVG: 479240 -74.6902 121.154 -25.73 39.0083 15.0537 64.1739 78.597 32.1654 176.033 GPRESSAVG: 479240 -74.5194 128.024 -20.4474 39.5274 14.063 67.9112 81.7918 17.3735 177.71 TIMING: 479240 CPU: 1449.81, 0.00291734/step Wall: 1449.81, 0.00291734/step, 0.0168233 hours remaining, 207.031250 MB of memory in use. ENERGY: 479240 685.9759 2036.7433 1975.7846 106.1295 -206288.2455 17948.3865 113.2152 0.0000 34336.6548 -149085.3557 299.8705 -183422.0105 -148990.3253 299.2275 193.6026 230.3024 557762.6836 38.7989 39.0844 PRESSURE: 479280 5.46097 131.507 -40.1407 100.245 50.885 56.848 17.9954 -8.10197 -45.0528 GPRESSURE: 479280 60.7575 139.207 -72.1457 5.2151 43.3759 10.8745 18.4383 56.1642 0.100247 PRESSAVG: 479280 -93.4517 68.1939 -42.5515 5.42998 68.396 81.0521 49.1421 62.4083 -3.8392 GPRESSAVG: 479280 -91.3292 74.0756 -47.359 3.27756 66.7227 85.4057 43.1932 67.7429 -4.53456 TIMING: 479280 CPU: 1449.93, 0.00290778/step Wall: 1449.93, 0.00290778/step, 0.0167359 hours remaining, 207.031250 MB of memory in use. ENERGY: 479280 742.1360 2062.2362 1984.3505 118.3677 -206427.5122 18026.4879 114.0091 0.0000 34311.1749 -149068.7499 299.6480 -183379.9249 -148974.0158 299.3397 3.7644 34.7445 558541.5179 -9.6317 -9.7137 PRESSURE: 479320 -74.2532 74.4208 95.2996 140.855 9.93674 322.393 128.414 238.601 115.813 GPRESSURE: 479320 -11.9538 74.9275 73.6314 155.575 60.7977 368.243 71.179 221.115 98.7013 PRESSAVG: 479320 -80.1476 32.0663 -20.8732 50.4811 -36.4525 220.507 33.533 142.375 98.0415 GPRESSAVG: 479320 -85.568 34.0922 -18.6734 48.5842 -33.9282 212.895 35.7434 145.945 101.227 TIMING: 479320 CPU: 1450.04, 0.00291463/step Wall: 1450.04, 0.00291463/step, 0.0167429 hours remaining, 207.031250 MB of memory in use. ENERGY: 479320 728.9209 2062.7831 2014.4263 115.7463 -206114.4764 18021.2859 118.5480 0.0000 34027.5302 -149025.2356 297.1709 -183052.7658 -148933.2380 298.4887 17.1654 49.1817 557631.2432 -6.1862 -6.0897 PRESSURE: 479360 -14.2333 111.726 20.2751 214.298 -233.496 283.687 3.19812 261.204 -293.195 GPRESSURE: 479360 52.3403 30.0715 59.3545 164.186 -198.824 228.185 29.411 275.689 -297.123 PRESSAVG: 479360 68.9937 -34.4387 -5.90978 54.6706 24.7218 296.204 -3.92023 245.467 4.75319 GPRESSAVG: 479360 72.5154 -37.4796 -8.49028 48.9134 22.6082 297.263 -3.68296 236.767 3.43727 TIMING: 479360 CPU: 1450.16, 0.00291812/step Wall: 1450.16, 0.00291812/step, 0.0167305 hours remaining, 207.031250 MB of memory in use. ENERGY: 479360 748.1781 2075.4369 1990.8022 113.0183 -205900.1991 17573.8995 116.4281 0.0000 34274.5454 -149007.8906 299.3281 -183282.4360 -148916.4661 299.4773 -180.3079 -147.8689 557487.2093 32.8229 32.8536 PRESSURE: 479400 -239.571 -90.0972 -168.701 59.7937 71.371 74.5869 -138.468 185.249 -411.932 GPRESSURE: 479400 -240.256 7.93967 -156.23 72.0771 107.901 116.418 -67.09 169.102 -358.944 PRESSAVG: 479400 -56.8326 -107.398 -117.305 23.8337 85.5148 26.0121 -114.507 61.5511 23.3817 GPRESSAVG: 479400 -56.8406 -113.067 -121.477 31.6044 83.1254 36.4224 -106.377 56.7565 26.1834 TIMING: 479400 CPU: 1450.28, 0.00295068/step Wall: 1450.28, 0.00295068/step, 0.0168844 hours remaining, 207.031250 MB of memory in use. ENERGY: 479400 720.8967 2150.3295 1958.1781 115.9478 -205342.2769 17224.8806 119.3668 0.0000 33955.4566 -149097.2208 296.5414 -183052.6773 -148998.5111 299.1694 -193.3773 -163.7664 557607.6833 17.3546 17.4894 PRESSURE: 479440 -324.55 -114.624 -171.307 30.8036 -125.714 -115.402 -162.346 42.6455 -44.8497 GPRESSURE: 479440 -285.823 -94.2155 -117.932 -26.9189 -122.838 -74.0863 -139.306 72.2204 1.78335 PRESSAVG: 479440 -129.045 -162.409 -114.135 -8.02049 89.8974 -44.2548 -95.739 89.8388 -76.1501 GPRESSAVG: 479440 -127.318 -160.151 -107.374 -10.855 93.0716 -48.0013 -99.6157 97.0154 -81.108 TIMING: 479440 CPU: 1450.4, 0.00291618/step Wall: 1450.4, 0.00291618/step, 0.0166546 hours remaining, 207.031250 MB of memory in use. ENERGY: 479440 754.3197 2139.5750 1944.4796 119.0968 -205946.5414 17586.0341 114.0335 0.0000 34239.5920 -149049.4107 299.0229 -183289.0027 -148953.5217 299.0346 -165.0380 -135.6257 556311.7385 -38.4326 -38.4514 PRESSURE: 479480 -374.167 -149.965 -204.645 -78.536 -299.164 -73.8223 -123.271 53.3574 -165.576 GPRESSURE: 479480 -257.453 -80.1949 -168.604 -137.242 -277.287 -59.6316 -131.686 27.1204 -200.398 PRESSAVG: 479480 -218.839 -137.981 -227.388 -31.1641 124.224 -97.6478 -195.865 59.6488 112.093 GPRESSAVG: 479480 -222.209 -137.309 -234.285 -31.3478 123.512 -99.3108 -189.618 58.3188 116.897 TIMING: 479480 CPU: 1450.51, 0.00289124/step Wall: 1450.51, 0.00289124/step, 0.0164801 hours remaining, 207.031250 MB of memory in use. ENERGY: 479480 770.9897 2113.2838 1943.4970 108.5320 -205830.0853 17444.7418 116.0321 0.0000 34283.5898 -149049.4190 299.4071 -183333.0088 -148956.7458 298.9658 -279.6359 -245.0460 557450.9041 5.8262 6.0666 PRESSURE: 479520 108.827 22.1298 11.2113 54.7114 -66.9025 -180.233 8.85515 -191.251 -50.7674 GPRESSURE: 479520 91.7046 22.7481 31.2029 -43.1811 -11.2523 -143.529 15.7427 -198.398 0.467471 PRESSAVG: 479520 -80.4096 -20.5932 -59.067 34.287 -14.6736 -120.501 0.430358 -54.019 85.0341 GPRESSAVG: 479520 -79.811 -19.2113 -54.4161 39.021 -14.7861 -119.319 0.590663 -54.6681 83.8802 TIMING: 479520 CPU: 1450.63, 0.00294989/step Wall: 1450.63, 0.00294989/step, 0.0167816 hours remaining, 207.031250 MB of memory in use. ENERGY: 479520 722.1045 2119.7745 1970.8311 117.8126 -206274.2626 17816.8217 111.9464 0.0000 34315.1096 -149099.8621 299.6824 -183414.9718 -149001.4212 298.7298 -2.9476 26.9732 556791.9162 -3.3497 -3.5723 PRESSURE: 479560 -183.342 32.9858 137.005 0.826493 -52.6948 70.8722 81.035 -63.9588 -14.4444 GPRESSURE: 479560 -169.76 78.1765 118.997 -60.6572 -38.2839 87.6122 36.863 -65.5461 69.5482 PRESSAVG: 479560 -19.4088 -0.989476 35.5467 -5.96295 -144.274 -2.41169 -9.39242 -94.929 56.9797 GPRESSAVG: 479560 -15.3572 -3.99618 39.3041 -1.99143 -143.811 -0.483788 -17.163 -90.4358 52.5644 TIMING: 479560 CPU: 1450.75, 0.00295386/step Wall: 1450.75, 0.00295386/step, 0.0167714 hours remaining, 207.031250 MB of memory in use. ENERGY: 479560 702.3609 2107.0934 1969.6280 104.1623 -206222.3131 17757.6286 118.7144 0.0000 34260.6172 -149202.1083 299.2065 -183462.7255 -149102.4492 299.3747 -83.4938 -46.1653 556469.3215 -35.5678 -35.5346 PRESSURE: 479600 73.9898 241.454 -54.2081 207.495 246.015 109.682 -10.7485 0.995924 268.271 GPRESSURE: 479600 45.6503 259.237 -24.4357 226.225 258.205 80.7477 -46.833 31.1964 386.725 PRESSAVG: 479600 -121.772 160.223 -20.4601 122.34 83.5556 155.972 -28.5226 23.4013 94.8659 GPRESSAVG: 479600 -127.109 164.577 -23.9414 111.908 81.221 154.215 -28.8554 10.8459 104.042 TIMING: 479600 CPU: 1450.87, 0.00293933/step Wall: 1450.87, 0.00293933/step, 0.0166562 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: 479600 723.1367 2050.4215 1953.3709 116.3761 -206377.6673 17991.4689 112.9192 0.0000 34235.1807 -149194.7934 298.9843 -183429.9740 -149103.5446 299.1827 196.0919 230.1934 555671.2047 18.8830 19.3846 PRESSURE: 479640 -156.31 -45.194 2.28483 -79.9592 0.722829 49.4851 81.8095 -108.402 34.5637 GPRESSURE: 479640 -99.5799 -141.688 -14.7033 36.7737 53.9682 -17.442 66.7583 -87.6069 31.6808 PRESSAVG: 479640 -140.58 51.7972 10.0377 22.3146 -30.1849 41.4109 80.3598 -79.8005 185.922 GPRESSAVG: 479640 -136.46 49.7165 12.2485 26.6897 -25.7073 47.4304 82.817 -66.7509 178.303 TIMING: 479640 CPU: 1450.98, 0.00294296/step Wall: 1450.98, 0.00294296/step, 0.0166441 hours remaining, 207.031250 MB of memory in use. ENERGY: 479640 751.3515 2146.4417 1938.6387 100.0144 -206069.5159 17650.8997 109.5761 0.0000 34223.2339 -149149.3599 298.8800 -183372.5938 -149059.2256 297.9291 -40.3411 -4.6437 556595.0094 5.0523 5.3786 PRESSURE: 479680 72.3849 -13.8794 -182.223 -35.7504 153.834 96.5115 -75.5115 -40.5771 -111.71 GPRESSURE: 479680 44.2733 27.4241 -291.208 21.05 180.63 88.3751 -34.7607 -70.8393 -9.0882 PRESSAVG: 479680 -99.0503 27.4322 -124.279 0.665159 36.2025 78.838 -24.3456 -91.3723 -5.34927 GPRESSAVG: 479680 -97.7503 34.307 -133.971 5.55917 35.7939 78.1252 -21.3811 -99.2284 -6.61263 TIMING: 479680 CPU: 1451.1, 0.00291019/step Wall: 1451.1, 0.00291019/step, 0.0164264 hours remaining, 207.031250 MB of memory in use. ENERGY: 479680 704.8543 2065.6435 1956.7976 113.6119 -206162.9925 17958.5199 113.3223 0.0000 34101.4352 -149148.8079 297.8163 -183250.2431 -149044.9357 298.6390 38.1697 71.9383 555997.1699 -22.7324 -22.8563 PRESSURE: 479720 183.786 159.251 13.6932 171.26 125.732 67.4443 104.315 -8.06683 -68.3412 GPRESSURE: 479720 199.211 124.614 -74.8762 302.645 175.872 23.0464 159.236 29.6905 -32.6556 PRESSAVG: 479720 119.559 84.5993 -125.792 74.1429 123.029 -3.77779 -45.2644 -101.475 -24.5709 GPRESSAVG: 479720 121.3 77.5616 -120.991 72.8558 119.589 -9.04381 -42.7657 -96.4851 -23.1753 TIMING: 479720 CPU: 1451.22, 0.0029043/step Wall: 1451.22, 0.0029043/step, 0.0163609 hours remaining, 207.031250 MB of memory in use. ENERGY: 479720 712.9703 2090.3236 1991.4809 104.2829 -206420.0016 18021.2599 117.1038 0.0000 34232.2473 -149150.3329 298.9587 -183382.5802 -149061.6398 298.9496 80.3925 114.1425 556798.9318 72.6724 72.5714 PRESSURE: 479760 239.63 -118.994 -73.2122 -73.8924 211.969 254.854 -38.6328 188.128 -190.009 GPRESSURE: 479760 207.903 -79.3037 -130.223 -59.635 230.394 341.24 28.6276 20.0381 -89.7863 PRESSAVG: 479760 105.801 25.3135 -116.038 57.7889 86.2088 130.81 -42.8538 58.6315 -80.036 GPRESSAVG: 479760 101.802 22.4009 -120.387 54.5849 90.0135 125.922 -35.6019 63.9725 -78.938 TIMING: 479760 CPU: 1451.33, 0.00293643/step Wall: 1451.33, 0.00293643/step, 0.0165092 hours remaining, 207.031250 MB of memory in use. ENERGY: 479760 776.2208 2120.2468 1986.1527 99.5329 -206695.9093 18140.9378 107.6411 0.0000 34395.6563 -149069.5208 300.3858 -183465.1772 -148973.6884 300.5328 87.1967 116.1701 556676.1950 37.3245 37.6257 PRESSURE: 479800 -10.5989 42.6387 -180.383 29.6803 15.6176 113.146 -175.231 61.9467 -24.8575 GPRESSURE: 479800 7.41635 39.1994 -169.81 26.4965 72.8557 60.6886 -163.852 114.649 -13.0785 PRESSAVG: 479800 172.502 -49.911 -42.6511 -27.5821 -1.30096 174.749 -32.4832 127.066 -133.421 GPRESSAVG: 479800 174.797 -43.241 -38.7875 -33.5139 -2.12192 178.899 -51.8719 119.84 -134.294 TIMING: 479800 CPU: 1451.45, 0.00295753/step Wall: 1451.45, 0.00295753/step, 0.016595 hours remaining, 207.031250 MB of memory in use. ENERGY: 479800 709.3039 2082.3172 1974.4804 123.1574 -206194.6191 17743.7805 107.5274 0.0000 34506.4215 -148947.6309 301.3532 -183454.0524 -148850.0662 300.5262 -6.6129 22.3978 556466.6714 12.5931 12.7936 PRESSURE: 479840 18.7823 23.6754 -55.6148 -7.44278 48.0398 107.466 -31.9915 -0.454082 173.892 GPRESSURE: 479840 80.9465 -54.3192 36.9907 23.8443 82.9249 96.2839 -37.6737 -94.1426 189.687 PRESSAVG: 479840 -11.5872 -84.4318 3.47735 -107.139 102.544 74.0498 14.9693 -2.07128 32.1586 GPRESSAVG: 479840 -15.7828 -88.6596 1.19021 -98.7318 107.635 73.688 23.1927 -1.07961 33.1547 TIMING: 479840 CPU: 1451.57, 0.00293555/step Wall: 1451.57, 0.00293555/step, 0.0164391 hours remaining, 207.031250 MB of memory in use. ENERGY: 479840 716.4970 2105.2182 1978.0401 103.9042 -206100.6879 17829.7409 104.0374 0.0000 34193.2062 -149070.0439 298.6178 -183263.2501 -148973.5905 300.5297 80.2381 117.8530 555939.8083 41.0386 41.6689 PRESSURE: 479880 -172.789 23.2171 -91.3049 0.236467 -9.95504 73.5135 -29.1342 -41.2059 32.8253 GPRESSURE: 479880 -148.541 -43.6391 -115.67 100.401 38.1795 68.2904 53.0476 -18.278 65.7668 PRESSAVG: 479880 -76.3512 13.2378 -56.9278 -13.2662 -19.2215 76.6217 -11.1796 -58.7555 17.5973 GPRESSAVG: 479880 -75.046 11.8965 -48.2976 -21.7381 -16.2911 83.7206 -7.84651 -61.782 13.7084 TIMING: 479880 CPU: 1451.69, 0.00292752/step Wall: 1451.69, 0.00292752/step, 0.0163616 hours remaining, 207.031250 MB of memory in use. ENERGY: 479880 721.4137 2093.9218 1966.5652 118.6795 -205858.4569 17528.9521 115.8423 0.0000 34308.6623 -149004.4200 299.6261 -183313.0823 -148911.2011 299.4669 -49.9730 -14.8649 556595.2554 -25.9918 -25.8762 PRESSURE: 479920 36.488 12.4247 -260.837 -0.102382 5.11645 59.3357 -186.797 -5.91388 174.523 GPRESSURE: 479920 69.8938 -39.2871 -169.38 11.4141 23.6042 63.9831 -142.844 43.8488 217.019 PRESSAVG: 479920 -31.3082 41.0664 -114.629 15.0847 -108.929 14.805 -44.8147 -72.8892 119.693 GPRESSAVG: 479920 -29.403 36.0174 -117.428 27.3418 -113.721 14.8424 -46.6538 -64.0923 122.672 TIMING: 479920 CPU: 1451.8, 0.00292816/step Wall: 1451.8, 0.00292816/step, 0.0163326 hours remaining, 207.031250 MB of memory in use. ENERGY: 479920 726.7906 2080.6294 1963.3060 121.9415 -206309.3143 17971.7501 125.4041 0.0000 34290.7869 -149028.7056 299.4700 -183319.4925 -148928.0968 299.6269 72.0423 103.5058 556664.7714 -6.8481 -6.8172 PRESSURE: 479960 -47.5276 99.404 -126.328 124.651 -272.717 -157.768 -87.5178 -184.097 -18.5018 GPRESSURE: 479960 10.5177 80.9893 -151.46 145.306 -225.77 -122.053 -24.9774 -193.456 -19.465 PRESSAVG: 479960 -60.5088 -47.4184 -176.685 -35.0035 -21.8709 -15.1531 -108.011 -59.2159 129.661 GPRESSAVG: 479960 -62.841 -44.3965 -186.33 -39.7019 -21.4763 -29.3441 -113.675 -63.7016 131.954 TIMING: 479960 CPU: 1451.92, 0.00292568/step Wall: 1451.92, 0.00292569/step, 0.0162863 hours remaining, 207.031250 MB of memory in use. ENERGY: 479960 730.2040 2058.7856 1965.4531 103.7134 -205957.0600 17655.1558 110.1808 0.0000 34303.9084 -149029.6589 299.5846 -183333.5673 -148932.4379 299.7775 -112.9155 -78.2391 556973.7024 15.7604 15.8789 PRESSURE: 480000 171.618 -87.8847 -62.0617 -40.3018 191.677 -106.089 -233.678 -83.2794 17.8062 GPRESSURE: 480000 220.001 -76.3314 -22.9177 30.3213 188.251 -60.7358 -220.729 -96.0742 65.6318 PRESSAVG: 480000 -35.355 8.43725 1.12423 37.6288 -140.163 -177.205 -67.2801 -181.877 100.36 GPRESSAVG: 480000 -29.5159 13.9102 11.001 31.9205 -145.451 -175.048 -60.8634 -184.169 98.4201 TIMING: 480000 CPU: 1452.04, 0.00291702/step Wall: 1452.04, 0.00291702/step, 0.0162057 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: 480000 732.7092 2079.1079 1989.6462 110.7157 -206388.9314 18089.8221 111.1518 0.0000 34266.5529 -149009.2255 299.2583 -183275.7784 -148910.5824 299.4046 127.0338 157.9613 555974.1798 -25.0529 -25.5155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 480040 -88.7673 -132.952 418.606 -96.0355 205.711 -38.3742 227.551 43.0269 24.7001 GPRESSURE: 480040 -53.1688 -174.657 378.854 -48.6449 202.564 -32.4412 172.513 -31.0156 91.2531 PRESSAVG: 480040 64.4601 -1.21828 150.992 45.1394 -22.8641 -126.99 -49.6403 -75.0668 -15.0158 GPRESSAVG: 480040 59.8788 -15.082 152.653 57.2524 -22.0403 -117.941 -50.6271 -82.6985 -11.4891 TIMING: 480040 CPU: 1452.26, 0.00561669/step Wall: 1452.26, 0.00561669/step, 0.0311414 hours remaining, 207.031250 MB of memory in use. ENERGY: 480040 743.0077 2041.0991 1984.7507 118.1451 -205986.7052 17832.4578 111.2133 0.0000 34188.9334 -148967.0982 298.5805 -183156.0316 -148870.8055 298.6847 47.2145 80.2160 555993.0378 8.8601 8.7831 PRESSURE: 480080 316.243 -34.4292 313.367 -21.9461 168.695 -206.725 114.774 -151.01 -92.0851 GPRESSURE: 480080 321.238 42.9228 308.376 -35.9524 238.696 -143.133 87.8623 -124.594 -63.2585 PRESSAVG: 480080 68.9974 -88.6239 203.391 -66.9948 53.1605 -212.059 14.1723 -149.477 -18.739 GPRESSAVG: 480080 66.9219 -86.5293 200.269 -70.8023 53.784 -217.672 9.66145 -140.319 -17.5464 TIMING: 480080 CPU: 1452.38, 0.00296054/step Wall: 1452.38, 0.00296054/step, 0.0163816 hours remaining, 207.031250 MB of memory in use. ENERGY: 480080 705.1199 2072.7800 1985.0814 129.7750 -206109.8429 17937.3782 111.3923 0.0000 34217.7612 -148950.5549 298.8322 -183168.3161 -148859.1359 299.1890 130.9508 165.5582 555732.5124 34.4730 34.3865 PRESSURE: 480120 131.153 3.78837 122.478 -47.2029 -80.1642 7.96303 -11.843 28.9478 -230.638 GPRESSURE: 480120 149.746 23.1289 165.779 -101.419 -91.5521 -65.2872 -52.0482 2.22409 -131.607 PRESSAVG: 480120 96.2916 -20.8028 252.406 -39.5295 7.02488 5.02306 58.393 53.8694 -79.1962 GPRESSAVG: 480120 97.5503 -8.56621 260.549 -49.6671 8.31199 8.78719 64.0209 55.8755 -81.9359 TIMING: 480120 CPU: 1452.5, 0.00290432/step Wall: 1452.5, 0.00290432/step, 0.0160383 hours remaining, 207.031250 MB of memory in use. ENERGY: 480120 732.7912 2097.6546 1980.5382 133.5695 -206206.3085 17857.3385 113.9226 0.0000 34342.3712 -148948.1228 299.9205 -183290.4941 -148847.5566 298.9245 -59.8830 -24.4709 556582.3756 8.0401 7.9755 PRESSURE: 480160 -528.075 3.00785 -122.28 -67.3845 -118.195 -89.7873 -88.0851 -69.4672 -371.839 GPRESSURE: 480160 -498.798 77.0966 -149.12 -47.9969 -119.237 -17.4299 13.5679 -12.6938 -296.057 PRESSAVG: 480160 -70.7081 -23.6922 143.043 -87.5293 133.885 3.38888 108.643 3.13375 -171.871 GPRESSAVG: 480160 -69.425 -22.6278 133.715 -87.3894 133.312 1.90801 107.143 6.96357 -171.397 TIMING: 480160 CPU: 1452.61, 0.00291105/step Wall: 1452.61, 0.00291105/step, 0.0160431 hours remaining, 207.031250 MB of memory in use. ENERGY: 480160 737.2452 2079.5106 1996.8589 112.7615 -205567.0947 17332.4063 118.1373 0.0000 34281.5999 -148908.5751 299.3897 -183190.1750 -148813.6671 299.1374 -339.3693 -304.6972 557747.7114 -36.2314 -35.8367 PRESSURE: 480200 98.6506 13.483 -55.9563 14.1951 -35.4275 76.2099 61.8372 103.698 97.3698 GPRESSURE: 480200 98.1686 37.6883 -10.8586 17.7093 -38.2379 99.8505 72.3868 4.55024 191.638 PRESSAVG: 480200 -34.7533 46.3687 -136.744 2.1862 -42.3707 8.43309 -55.7582 49.7214 22.6828 GPRESSAVG: 480200 -35.1219 47.588 -142.619 13.1624 -41.5613 4.8635 -53.9422 46.6695 21.0786 TIMING: 480200 CPU: 1452.73, 0.00290749/step Wall: 1452.73, 0.0029075/step, 0.0159912 hours remaining, 207.031250 MB of memory in use. ENERGY: 480200 788.0607 2030.2035 2001.3845 115.5656 -205870.6290 17693.1404 110.9907 0.0000 34211.3316 -148919.9520 298.7761 -183131.2836 -148820.9433 299.4836 53.5310 83.8563 557117.5638 -18.1471 -18.5348 PRESSURE: 480240 -87.0075 79.7931 26.3007 126.466 -37.8238 -141.27 96.3844 -93.6021 13.2682 GPRESSURE: 480240 -13.757 54.9595 59.3559 88.0743 -17.2974 -115.911 167.116 -92.32 2.30194 PRESSAVG: 480240 -117.727 40.0377 -73.4197 56.4803 77.8116 -70.9355 36.5802 -47.5425 61.8924 GPRESSAVG: 480240 -119.957 33.5155 -68.6708 53.5299 78.8131 -79.3927 33.9925 -39.3325 61.3021 TIMING: 480240 CPU: 1452.85, 0.00291127/step Wall: 1452.85, 0.00291127/step, 0.0159796 hours remaining, 207.031250 MB of memory in use. ENERGY: 480240 746.3622 2056.5709 1968.2602 118.1063 -205881.5790 17628.8897 116.4353 0.0000 34224.3831 -149022.5713 298.8900 -183246.9544 -148918.4716 299.6609 -37.1877 -9.5841 557489.5788 7.3257 6.7193 PRESSURE: 480280 -17.4282 -185.529 -67.2891 -124.078 -38.0925 -39.0244 -20.6831 -18.6259 -39.0366 GPRESSURE: 480280 0.690559 -99.9429 -86.5263 -96.8532 -84.1635 -34.3819 -38.3651 -64.8307 76.1078 PRESSAVG: 480280 135.28 -97.2141 -33.1197 -26.217 -97.7533 -85.3295 15.6374 -51.1119 -40.4964 GPRESSAVG: 480280 131.328 -96.6883 -42.4164 -21.6539 -97.1202 -67.5252 16.7526 -60.049 -38.1224 TIMING: 480280 CPU: 1452.96, 0.00292399/step Wall: 1452.96, 0.00292399/step, 0.016017 hours remaining, 207.031250 MB of memory in use. ENERGY: 480280 761.6643 2074.5771 1978.8738 109.6027 -206259.2148 17936.8212 112.0552 0.0000 34212.8994 -149072.7210 298.7898 -183285.6204 -148967.5483 298.4865 -31.5191 -2.4550 557662.0904 -0.9898 -1.3050 LDB: ============= START OF LOAD BALANCING ============== 1456.37 LDB: ============== END OF LOAD BALANCING =============== 1456.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1456.37 PRESSURE: 480320 -232.915 -116.854 20.6045 -62.6452 -357.125 -336.296 73.869 -224.616 -168.024 GPRESSURE: 480320 -226.897 -116.572 23.9241 -84.2037 -285.161 -348.111 119.406 -187.729 -159.963 PRESSAVG: 480320 -1.7403 -34.545 -71.0484 19.8337 1.0939 -201.426 -31.7511 -125.741 67.2804 GPRESSAVG: 480320 6.03715 -28.0774 -60.2534 17.729 -4.77436 -207.653 -32.8729 -128.735 67.1283 TIMING: 480320 CPU: 1453.08, 0.00300134/step Wall: 1453.08, 0.00300135/step, 0.0164074 hours remaining, 207.726562 MB of memory in use. ENERGY: 480320 766.8020 2071.5873 1971.5457 107.7964 -206012.7098 17604.7134 108.0092 0.0000 34237.2876 -149144.9681 299.0027 -183382.2557 -149045.9171 298.0553 -252.6878 -224.0069 557805.8614 22.2113 22.7970 PRESSURE: 480360 164.368 1.21656 -126.882 45.9822 74.5251 -102.978 -107.398 -10.1524 -193.182 GPRESSURE: 480360 144.817 27.8857 -74.8434 17.8612 106.911 -89.9497 -77.1062 -66.6277 -116.595 PRESSAVG: 480360 70.1074 -64.1621 -33.7619 -14.2716 28.6561 -160.583 9.93584 -42.4029 -98.5714 GPRESSAVG: 480360 63.7004 -73.9902 -41.8759 -11.0244 36.6665 -159.363 15.9365 -40.7885 -100.141 TIMING: 480360 CPU: 1453.2, 0.00290417/step Wall: 1453.2, 0.00290417/step, 0.0158439 hours remaining, 207.726562 MB of memory in use. ENERGY: 480360 736.7689 2070.2138 1988.6749 125.4282 -206352.0232 17987.9078 107.5861 0.0000 34136.2823 -149199.1613 298.1206 -183335.4436 -149106.8822 298.3878 15.2373 45.0443 556818.2789 0.0640 0.0752 LDB: ============= START OF LOAD BALANCING ============== 1456.67 LDB: Largest compute 4820 load 0.029825 is 25.3% of average load 0.117885 LDB: Average compute 0.001719 is 1.5% of average load 0.117885 LDB: TIME 1456.67 LOAD: AVG 0.117885 MAX 0.160501 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.727 MB LDB: TIME 1456.67 LOAD: AVG 0.117885 MAX 0.160501 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: TIME 1456.67 LOAD: AVG 0.117885 MAX 0.160501 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1456.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1456.68 PRESSURE: 480400 203.254 -127.536 -75.8087 -107.274 216.404 -150.474 -45.7414 -175.767 143.27 GPRESSURE: 480400 204.787 -140.268 -39.8381 -65.2395 197.168 -153.274 -55.7892 -209.433 270.26 PRESSAVG: 480400 22.9766 -27.27 54.3274 2.76293 12.1574 15.1552 85.2471 37.2626 90.873 GPRESSAVG: 480400 31.0807 -20.3982 52.5505 -1.9137 7.32095 12.9913 81.2413 31.361 89.1153 TIMING: 480400 CPU: 1453.33, 0.00316616/step Wall: 1453.33, 0.00316617/step, 0.017238 hours remaining, 208.757812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480400 726.0692 2097.3882 1965.4674 120.3183 -206324.7754 18064.3128 102.2492 0.0000 34056.0367 -149192.9335 297.4198 -183248.9702 -149094.6940 298.3514 187.6428 224.0715 555731.4230 42.0023 42.5057 PRESSURE: 480440 211.536 -71.3902 -68.212 -56.9923 240.01 -20.6888 -41.1626 -108.034 -39.6356 GPRESSURE: 480440 234.025 34.7558 -100.57 -111.279 240.27 57.0302 -81.148 -93.1423 25.0103 PRESSAVG: 480440 95.0516 -61.7203 -10.7124 -50.6751 24.6567 19.6883 26.1092 -40.9848 -11.3579 GPRESSAVG: 480440 87.807 -58.2491 -7.12087 -58.9923 29.953 19.9038 27.785 -32.0112 -9.6612 TIMING: 480440 CPU: 1453.44, 0.00290924/step Wall: 1453.44, 0.00290924/step, 0.0158069 hours remaining, 209.085938 MB of memory in use. ENERGY: 480440 737.2921 2078.7745 1987.8759 125.4209 -206803.6483 18037.2052 113.9876 0.0000 34454.6467 -149268.4454 300.9010 -183723.0921 -149171.4694 298.4833 137.3033 166.4351 555283.5949 36.1168 36.0329 PRESSURE: 480480 -140.21 -279.18 92.0021 -243.948 -27.3546 55.5529 80.4809 -33.2832 29.5551 GPRESSURE: 480480 -46.1542 -229.465 103.155 -234.526 -28.585 85.3518 90.766 -122.528 32.0654 PRESSAVG: 480480 44.8574 -8.51858 16.0171 21.9771 15.9176 77.7024 12.3459 -26.4821 -86.2308 GPRESSAVG: 480480 49.3499 -16.7719 21.5702 27.8794 13.0054 75.4881 8.98124 -30.2851 -86.2233 TIMING: 480480 CPU: 1453.56, 0.0028709/step Wall: 1453.56, 0.0028709/step, 0.0155667 hours remaining, 209.085938 MB of memory in use. ENERGY: 480480 727.3219 2076.2654 1977.0569 109.2600 -206382.2484 17959.6934 113.3018 0.0000 34226.6058 -149192.7432 298.9095 -183419.3490 -149094.7899 298.7932 -46.0032 -14.2246 556675.9842 -8.4853 -7.9560 PRESSURE: 480520 -87.2767 -57.549 269.092 28.45 351.823 -227.862 138.05 -164.219 72.8324 GPRESSURE: 480520 -16.1362 -82.3181 288.248 63.4185 332.09 -237.072 57.6736 -97.8319 108.377 PRESSAVG: 480520 7.79635 -153.891 68.5255 -102.735 108.362 33.5395 -8.40703 19.393 -12.7137 GPRESSAVG: 480520 9.93085 -155.735 67.3298 -96.8151 106.146 42.4255 -13.4343 16.5567 -14.0575 TIMING: 480520 CPU: 1453.67, 0.00285333/step Wall: 1453.67, 0.00285333/step, 0.0154397 hours remaining, 209.085938 MB of memory in use. ENERGY: 480520 745.6835 2119.2710 1968.9294 112.9113 -206806.3407 18277.8066 117.6203 0.0000 34242.2301 -149221.8886 299.0459 -183464.1186 -149117.5691 298.5832 112.4596 141.4436 555700.7352 34.4815 34.0063 PRESSURE: 480560 -47.8551 -92.0359 107.635 -25.6697 -174.725 82.4283 -7.93352 78.489 -99.2547 GPRESSURE: 480560 38.9069 4.12624 117.834 -99.1908 -150.65 94.5449 -72.572 83.2679 -101.182 PRESSAVG: 480560 -127.462 -34.9787 163.918 40.8969 -93.7294 -13.4536 27.1825 34.3938 12.8088 GPRESSAVG: 480560 -130.072 -22.6034 167.553 44.252 -93.685 -11.5679 30.1178 39.1393 13.106 TIMING: 480560 CPU: 1453.79, 0.00286686/step Wall: 1453.79, 0.00286686/step, 0.015481 hours remaining, 209.085938 MB of memory in use. ENERGY: 480560 724.8886 2043.5571 1962.9378 110.1175 -206300.2757 17910.8641 123.3731 0.0000 34121.1010 -149303.4364 297.9881 -183424.5374 -149209.5987 297.5439 -107.2783 -70.9752 556733.7150 -69.4608 -70.2170 PRESSURE: 480600 -86.7773 4.55764 43.6206 108.279 113.584 -100.512 -11.1667 -103.188 315.136 GPRESSURE: 480600 -37.4126 12.4047 87.11 81.982 141.362 -70.1479 -57.6539 -126.689 332.033 PRESSAVG: 480600 -5.2679 -99.5792 121.537 -14.5219 -45.3088 -25.669 43.0118 -31.8251 166.2 GPRESSAVG: 480600 -7.03541 -100.296 123.315 -27.2628 -37.3064 -25.6114 39.9981 -31.7025 159.755 TIMING: 480600 CPU: 1453.9, 0.00288901/step Wall: 1453.9, 0.00288901/step, 0.0155686 hours remaining, 209.085938 MB of memory in use. ENERGY: 480600 716.1444 2074.3338 1934.9314 117.9722 -206580.6505 18041.0448 113.2376 0.0000 34301.0938 -149281.8926 299.5600 -183582.9863 -149183.4852 298.2816 113.9810 145.3276 556000.9889 38.5412 38.4711 PRESSURE: 480640 -238.52 -78.376 118.916 -2.77768 51.0529 32.29 59.7787 25.4519 -237.927 GPRESSURE: 480640 -231.95 1.76564 167.737 -81.4191 110.776 24.8339 39.0285 4.28939 -190.712 PRESSAVG: 480640 -124.241 -73.9458 34.9357 24.7695 -35.3442 12.3341 -19.6192 -9.70215 99.4357 GPRESSAVG: 480640 -129.126 -75.1378 29.7853 23.946 -38.6867 3.72812 -9.60383 -13.5441 110.075 TIMING: 480640 CPU: 1454.02, 0.00289042/step Wall: 1454.02, 0.00289042/step, 0.015544 hours remaining, 209.085938 MB of memory in use. ENERGY: 480640 731.4828 2086.3235 1975.3481 116.5758 -206367.7508 17801.1099 114.5640 0.0000 34141.5260 -149400.8206 298.1664 -183542.3466 -149300.7926 298.6743 -141.7982 -103.9618 556716.5987 -20.0500 -19.2460 PRESSURE: 480680 -13.1696 32.7248 177.508 34.3693 34.3588 130.809 46.0247 151.243 -63.7947 GPRESSURE: 480680 -11.1269 44.1559 155.85 25.8921 104.773 106.568 100.966 157.841 -30.128 PRESSAVG: 480680 -14.7875 -98.0182 189.617 -62.6918 97.8082 70.0852 86.6906 90.3539 -62.4819 GPRESSAVG: 480680 -8.94752 -108.524 193.722 -52.0219 95.0761 71.1189 78.1676 94.9058 -64.4473 TIMING: 480680 CPU: 1454.13, 0.00286499/step Wall: 1454.13, 0.00286499/step, 0.0153755 hours remaining, 209.085938 MB of memory in use. ENERGY: 480680 704.3727 2069.0752 1986.7328 114.8685 -206254.3239 17713.9314 112.8002 0.0000 34208.6996 -149343.8435 298.7531 -183552.5431 -149249.4120 298.9246 -14.2018 21.1728 555726.2623 6.8463 7.2271 PRESSURE: 480720 26.0954 83.0257 65.9598 24.4503 -205.434 -7.64452 65.8012 43.0172 -237.391 GPRESSURE: 480720 56.7775 69.497 -58.7627 37.7875 -165.517 -44.7576 116.702 45.4688 -201.201 PRESSAVG: 480720 -61.5595 146.248 175.497 111.582 19.4031 42.6759 94.8477 69.7891 133.782 GPRESSAVG: 480720 -60.1567 151.948 180.701 106.868 22.3588 45.3643 91.5985 66.6224 129.323 TIMING: 480720 CPU: 1454.24, 0.00285002/step Wall: 1454.24, 0.00285002/step, 0.0152635 hours remaining, 209.085938 MB of memory in use. ENERGY: 480720 716.8997 2107.0201 1977.8412 123.6999 -206210.2893 17717.7422 114.9319 0.0000 34110.3935 -149341.7607 297.8946 -183452.1543 -149242.8068 298.0775 -138.9099 -103.3135 556498.7381 30.5418 30.5083 PRESSURE: 480760 -114.675 -74.4812 162.524 -118.51 6.47361 20.7119 127.725 92.9165 13.4212 GPRESSURE: 480760 -7.22793 -70.9606 62.8075 -96.1418 -6.42311 -84.6625 231.604 130.808 20.4505 PRESSAVG: 480760 99.9105 -51.7385 22.5065 -117.653 20.9606 4.61185 35.6839 66.1579 -83.6025 GPRESSAVG: 480760 99.0771 -52.5938 13.3492 -109.602 21.1672 2.27235 47.106 74.7869 -81.6404 TIMING: 480760 CPU: 1454.36, 0.00289678/step Wall: 1454.36, 0.00289677/step, 0.0154816 hours remaining, 209.085938 MB of memory in use. ENERGY: 480760 748.4810 2151.0533 1997.6505 114.2412 -206537.8247 18024.9551 115.2681 0.0000 34111.1942 -149274.9814 297.9015 -183386.1755 -149188.0214 299.3125 -31.5934 2.2665 556249.7766 12.4229 12.8680 PRESSURE: 480800 -289.24 73.9741 107.171 98.563 -378.452 -0.0427815 22.8931 25.3509 -183.042 GPRESSURE: 480800 -253.105 97.9313 102.226 106.236 -337.785 105.556 55.5561 -106.018 -165.017 PRESSAVG: 480800 -88.5583 -47.154 154.076 -45.9066 -139.354 -55.4187 91.5961 -0.0134062 165.919 GPRESSAVG: 480800 -91.1671 -45.9378 147.301 -51.8603 -142.55 -54.9858 86.132 -8.40575 170.218 TIMING: 480800 CPU: 1454.48, 0.00287008/step Wall: 1454.48, 0.00287008/step, 0.0153071 hours remaining, 209.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480800 725.6621 2080.3343 1976.9953 120.0194 -205951.3358 17462.5549 111.2113 0.0000 34202.8772 -149271.6812 298.7022 -183474.5584 -149169.7249 298.8407 -283.5781 -251.9692 556820.7682 -20.6643 -21.1664 PRESSURE: 480840 -164.543 -68.1599 53.3676 10.5468 -335.219 -5.19322 -17.2612 11.2173 -128.602 GPRESSURE: 480840 -132.607 -57.6725 21.9007 17.493 -296.895 35.0512 -39.4183 22.5806 -111.863 PRESSAVG: 480840 123.466 -84.9213 51.3261 -22.7181 -208.169 25.9693 -31.2019 49.005 -6.96 GPRESSAVG: 480840 122.711 -83.4465 58.0777 -21.6082 -202.528 26.7216 -28.3062 49.2643 -11.6402 TIMING: 480840 CPU: 1454.59, 0.002861/step Wall: 1454.59, 0.002861/step, 0.0152269 hours remaining, 209.085938 MB of memory in use. ENERGY: 480840 711.6218 2065.4791 1974.4050 109.1259 -205998.3867 17371.4553 112.1614 0.0000 34372.0667 -149282.0715 300.1798 -183654.1382 -149188.0554 298.7309 -209.4547 -180.4553 556528.0949 -30.5545 -30.4857 PRESSURE: 480880 -10.1833 10.1182 9.52331 48.1655 171.412 23.901 -73.702 -53.3632 -83.8922 GPRESSURE: 480880 -20.7058 -8.91052 -21.9937 113.247 213.482 15.3229 -94.7784 -21.3357 -15.4438 PRESSAVG: 480880 101.795 -0.769225 32.6979 61.2097 9.21424 83.5749 -48.3711 46.9861 67.7706 GPRESSAVG: 480880 99.775 -12.7425 19.7002 65.3734 8.08162 83.8919 -39.5773 49.0318 72.6417 TIMING: 480880 CPU: 1454.71, 0.00288329/step Wall: 1454.71, 0.00288329/step, 0.0153135 hours remaining, 209.085938 MB of memory in use. ENERGY: 480880 694.2622 2056.2981 1971.1897 123.8023 -206090.7612 17631.9379 119.3845 0.0000 34186.2383 -149307.6482 298.5569 -183493.8865 -149210.8158 298.8884 25.7788 59.1107 556253.5415 59.5933 60.1661 PRESSURE: 480920 -213.789 -58.5476 -212.715 -42.141 118.498 297.685 -220.726 75.825 -40.5025 GPRESSURE: 480920 -178.194 -38.7236 -210.911 -111.447 123.971 345.646 -152.263 103.091 21.1135 PRESSAVG: 480920 -122.798 -8.78997 -116.639 14.9235 50.6984 58.179 -154.743 -87.5779 206.057 GPRESSAVG: 480920 -119.796 -2.18124 -100.695 11.7205 52.4056 60.3721 -165.73 -90.2025 200.808 TIMING: 480920 CPU: 1454.82, 0.00291262/step Wall: 1454.82, 0.00291262/step, 0.0154369 hours remaining, 209.085938 MB of memory in use. ENERGY: 480920 715.0647 2100.0183 1981.1709 103.7718 -206528.2751 17810.4629 121.9403 0.0000 34392.8340 -149303.0122 300.3612 -183695.8462 -149203.3481 298.6397 -45.2646 -11.0367 556428.7037 44.6525 44.4727 PRESSURE: 480960 -390.557 -53.574 -58.7933 -36.5978 -71.1951 209.899 -59.2846 22.7795 -433.413 GPRESSURE: 480960 -357.687 3.04247 -94.522 40.619 -45.9721 309.401 -31.7877 -50.3069 -385.33 PRESSAVG: 480960 -89.7465 -42.611 -95.8065 -21.0654 144.195 176.368 -103.789 -50.5295 -114.182 GPRESSAVG: 480960 -90.7134 -41.8351 -102.591 -21.6855 144.802 183.458 -102.07 -55.0042 -112.105 TIMING: 480960 CPU: 1454.94, 0.00290524/step Wall: 1454.94, 0.00290524/step, 0.0153655 hours remaining, 209.085938 MB of memory in use. ENERGY: 480960 731.8738 2058.9563 1970.4809 115.2016 -206051.5814 17569.3083 129.8836 0.0000 34217.0077 -149258.8692 298.8256 -183475.8769 -149163.2039 299.1419 -298.3884 -262.9965 557002.6258 -19.9113 -19.3389 PRESSURE: 481000 -77.3411 2.41168 -190.519 93.1195 -309.891 25.6248 -145.655 -81.1393 -309.745 GPRESSURE: 481000 -81.2143 -37.6601 -71.5701 71.4833 -241.015 35.6864 -155.291 -85.5169 -269.589 PRESSAVG: 481000 106.044 -71.5929 -85.454 -22.0138 -21.5589 111.49 -60.7346 -47.3108 -151.968 GPRESSAVG: 481000 110.925 -62.4064 -83.7387 -30.399 -22.1524 97.2819 -66.0757 -40.6948 -155.169 TIMING: 481000 CPU: 1455.06, 0.00292613/step Wall: 1455.06, 0.00292613/step, 0.0154434 hours remaining, 209.085938 MB of memory in use. ENERGY: 481000 747.1692 2039.0345 1963.1737 107.3217 -205822.5300 17522.5807 115.7082 0.0000 34072.5836 -149254.9585 297.5643 -183327.5421 -149155.9647 297.7508 -232.3256 -197.2727 556854.4976 -22.4941 -22.1320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 481000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 481000 WRITING COORDINATES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 481000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 481040 55.22 -39.5937 -121.837 74.436 -116.146 118.823 -52.8236 154.289 -354.816 GPRESSURE: 481040 146.594 -21.1291 -172.363 50.4379 -148.626 -15.2661 21.1226 177.928 -318.949 PRESSAVG: 481040 132.795 -143.741 -148.402 -30.2065 -54.8572 -64.0472 -82.0141 -100.125 -39.3299 GPRESSAVG: 481040 127.09 -151.872 -153.649 -30.1094 -58.4731 -69.9628 -75.4157 -91.95 -29.8917 TIMING: 481040 CPU: 1455.42, 0.00913408/step Wall: 1455.42, 0.00913407/step, 0.0481061 hours remaining, 209.210938 MB of memory in use. ENERGY: 481040 732.1069 2051.2254 1988.1384 111.7683 -206252.4689 17707.3066 116.7537 0.0000 34364.4583 -149180.7112 300.1134 -183545.1695 -149077.6331 298.8376 -138.5808 -106.9934 556904.9752 12.8693 12.9083 PRESSURE: 481080 -41.8052 -115.375 -177.591 -33.142 -306.713 -10.3486 -75.4742 151.152 -295.87 GPRESSURE: 481080 21.255 -90.4341 -148.839 -102.725 -274.644 -117.004 -123.938 209.574 -278.804 PRESSAVG: 481080 91.4649 -130.833 -99.9729 -38.828 -102.56 -24.6768 -22.5699 74.9763 32.882 GPRESSAVG: 481080 95.8394 -128.351 -86.1475 -31.8267 -99.6682 -20.1792 -35.335 59.5658 25.7109 TIMING: 481080 CPU: 1455.54, 0.00292368/step Wall: 1455.54, 0.00292369/step, 0.0153656 hours remaining, 209.210938 MB of memory in use. ENERGY: 481080 743.0385 2054.3889 1969.9041 114.2032 -205873.7215 17711.2432 132.5833 0.0000 34037.5097 -149110.8507 297.2580 -183148.3603 -149013.1902 298.2858 -214.7960 -177.3975 557024.1468 7.2622 7.2940 PRESSURE: 481120 -197.816 118.425 -6.63523 128.702 131.538 -216.004 49.4468 25.0396 -40.2783 GPRESSURE: 481120 -135.34 120.105 -2.88118 130.896 139.654 -270.994 124.791 22.295 -27.6861 PRESSAVG: 481120 57.9593 56.1895 -16.4294 116.466 0.288652 -59.2125 83.7261 152.829 -15.0658 GPRESSAVG: 481120 60.8936 64.9347 -24.3205 111.113 -7.75558 -61.5014 91.9463 162.569 -10.088 TIMING: 481120 CPU: 1455.65, 0.00293494/step Wall: 1455.65, 0.00293494/step, 0.0153921 hours remaining, 209.210938 MB of memory in use. ENERGY: 481120 737.5191 2088.1179 1951.7515 108.6741 -206138.9426 17760.2459 129.3461 0.0000 34308.8996 -149054.3885 299.6282 -183363.2881 -148957.9388 298.6650 -35.5187 -7.7908 555948.4411 14.3941 14.3500 PRESSURE: 481160 -73.5536 158.458 176.753 167.668 -199.536 -75.3457 103.247 106.9 -267.777 GPRESSURE: 481160 -22.6919 189.173 146.904 103.782 -192.973 -79.4438 47.3298 84.2955 -221.712 PRESSAVG: 481160 41.4326 13.6879 134.091 12.109 64.5933 -198.711 117.261 11.8643 12.6842 GPRESSAVG: 481160 39.3947 13.0863 135.836 16.0647 66.3416 -196.402 120.033 12.6166 13.2542 TIMING: 481160 CPU: 1455.77, 0.0029238/step Wall: 1455.77, 0.0029238/step, 0.0153012 hours remaining, 209.210938 MB of memory in use. ENERGY: 481160 758.6702 2083.2994 1993.9083 120.6119 -205811.8408 17505.1838 114.5977 0.0000 34130.3401 -149105.2292 298.0687 -183235.5693 -149011.8966 300.0247 -180.2887 -145.7924 556249.9869 39.5700 39.6635 PRESSURE: 481200 -270.335 -109.702 -93.952 -100.647 -7.07216 -119.236 -153.652 8.4611 -229.831 GPRESSURE: 481200 -231.315 -82.198 -146.112 -55.9333 -1.2487 -113.073 -79.6304 -40.7506 -179.279 PRESSAVG: 481200 13.3219 12.1376 93.1597 18.867 11.0773 -140.468 22.0311 9.08643 -29.428 GPRESSAVG: 481200 11.4041 14.0134 95.0765 26.4475 16.2791 -135.139 22.2286 4.51106 -32.3068 TIMING: 481200 CPU: 1455.89, 0.00286801/step Wall: 1455.89, 0.00286802/step, 0.0149774 hours remaining, 209.210938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 481200 756.2951 2060.9880 1967.9117 112.8037 -205955.0900 17649.9067 114.9355 0.0000 34218.5176 -149073.7317 298.8388 -183292.2492 -148983.7573 298.9363 -169.0796 -137.2809 555952.2982 -1.6763 -1.5412 PRESSURE: 481240 -129.645 -289.224 -74.4848 -301.609 -98.4649 -60.1613 -127.379 -88.8777 137.063 GPRESSURE: 481240 -13.9844 -359.313 -119.116 -297.075 -61.1432 -38.7901 -106.667 -112.967 99.0954 PRESSAVG: 481240 -220.688 -175.487 -35.7238 -173.497 83.9148 24.2851 -89.566 91.2428 67.9453 GPRESSAVG: 481240 -214.529 -186.923 -41.2367 -176.397 80.3112 23.2876 -84.6438 88.364 65.6162 TIMING: 481240 CPU: 1456, 0.00289501/step Wall: 1456, 0.002895/step, 0.0150862 hours remaining, 209.210938 MB of memory in use. ENERGY: 481240 729.6342 2048.9159 1983.5595 118.9141 -206149.5971 17799.9642 124.1645 0.0000 34278.7350 -149065.7098 299.3647 -183344.4448 -148967.4805 299.0005 -30.3489 7.9893 555696.7392 -22.9427 -22.8671 PRESSURE: 481280 29.4169 131.078 -11.6701 105.292 11.4293 369.696 -6.48274 181.303 -132.846 GPRESSURE: 481280 49.707 124.152 66.3952 110.964 94.3192 207.112 -102.381 265.092 -140.17 PRESSAVG: 481280 21.2181 -20.954 4.10482 -39.3881 12.5567 146.202 -31.8762 27.3694 -88.2045 GPRESSAVG: 481280 20.6135 -26.4327 9.70072 -40.2397 18.5229 143.928 -44.5502 32.4299 -93.5957 TIMING: 481280 CPU: 1456.12, 0.00292107/step Wall: 1456.12, 0.00292107/step, 0.0151895 hours remaining, 209.210938 MB of memory in use. ENERGY: 481280 726.1739 2050.1719 1985.2096 117.6838 -206080.9276 17802.8345 122.1062 0.0000 34160.0617 -149116.6860 298.3283 -183276.7477 -149024.2168 298.8252 -30.6665 1.2854 556497.3097 -18.1432 -18.1531 PRESSURE: 481320 -117.434 -160.971 1.88374 -199.751 0.965362 65.5558 37.25 -152.313 0.89076 GPRESSURE: 481320 -102.857 -222.757 25.8227 -130.915 31.1701 35.1495 82.8497 -142.83 42.313 PRESSAVG: 481320 12.3352 -36.131 -10.6145 -60.9611 -24.6349 197.238 19.5987 -22.5723 -43.073 GPRESSAVG: 481320 5.24823 -31.9497 -3.08341 -68.0149 -27.9273 209.242 16.4305 -41.4655 -33.6229 TIMING: 481320 CPU: 1456.23, 0.00289537/step Wall: 1456.23, 0.00289536/step, 0.0150237 hours remaining, 209.210938 MB of memory in use. ENERGY: 481320 745.1319 2012.1467 1973.9155 113.7579 -206215.7080 17904.9911 114.4464 0.0000 34257.8811 -149093.4375 299.1826 -183351.3186 -148997.3866 299.7016 -38.5261 -9.7914 556854.0315 -18.4576 -18.7673 PRESSURE: 481360 190.208 122.411 61.3264 87.2528 -3.74926 -112.239 115.486 -272.345 -6.00169 GPRESSURE: 481360 210.258 169.895 -9.17461 11.308 -0.24563 -157.055 123.875 -216.117 68.9723 PRESSAVG: 481360 -84.8685 25.0961 -85.039 -18.0168 -8.99215 -9.92077 -43.53 -207.362 83.5936 GPRESSAVG: 481360 -84.4607 30.3166 -86.6498 -13.0909 -6.79742 -25.2096 -40.8928 -192.774 81.5443 TIMING: 481360 CPU: 1456.35, 0.0029244/step Wall: 1456.35, 0.0029244/step, 0.0151419 hours remaining, 209.281250 MB of memory in use. ENERGY: 481360 719.5788 2056.3315 1967.5339 107.6608 -206403.5783 17933.3826 115.5918 0.0000 34463.3496 -149040.1492 300.9770 -183503.4988 -148947.6948 299.9751 60.1525 92.9950 556979.6456 -3.4223 -3.2379 PRESSURE: 481400 -69.0896 25.1804 -28.1058 17.712 -381.758 -129.795 54.9642 -62.9381 -8.92349 GPRESSURE: 481400 -50.7027 9.14574 23.7857 73.0707 -371.766 -197.265 10.4381 -84.0974 54.1252 PRESSAVG: 481400 136.275 120.056 -197.775 104.255 -333.783 -105.263 -132.823 -149.327 195.853 GPRESSAVG: 481400 134.721 122.06 -209.118 102.408 -333.867 -93.6714 -125.139 -158.635 196.102 TIMING: 481400 CPU: 1456.47, 0.00287606/step Wall: 1456.47, 0.00287606/step, 0.0148596 hours remaining, 209.281250 MB of memory in use. ENERGY: 481400 750.1841 2096.9001 1969.6120 110.7025 -206041.8731 17649.1558 116.9975 0.0000 34316.6959 -149031.6252 299.6962 -183348.3211 -148935.5670 300.3312 -153.2569 -122.7811 556678.4488 -0.5516 -1.0147 PRESSURE: 481440 -257.671 124.024 84.0471 135.344 -211.112 74.6031 52.1133 222.874 5.46129 GPRESSURE: 481440 -163.667 98.1827 42.3951 182.366 -184.124 45.0092 0.599346 255.447 -21.8056 PRESSAVG: 481440 19.5632 94.8829 6.1246 92.4332 -185.253 -63.2035 44.6371 54.2711 53.9562 GPRESSAVG: 481440 24.1775 92.9334 3.06942 99.9861 -186.002 -68.9262 40.2284 54.6675 50.8745 TIMING: 481440 CPU: 1456.58, 0.00289438/step Wall: 1456.58, 0.00289438/step, 0.0149221 hours remaining, 209.281250 MB of memory in use. ENERGY: 481440 753.6722 2043.5561 1984.6816 105.7575 -205913.9181 17705.4021 125.9388 0.0000 34176.6583 -149018.2516 298.4733 -183194.9098 -148919.4585 298.7801 -154.4405 -123.1988 557832.6239 -37.2446 -36.9832 PRESSURE: 481480 36.7943 29.3738 -159.583 74.3099 2.28003 -130.307 -195.174 14.1237 24.2692 GPRESSURE: 481480 73.0754 3.71995 -169.67 88.1995 -3.19249 -113.681 -84.9611 -27.0779 91.0693 PRESSAVG: 481480 -86.3847 45.918 13.5632 71.6988 26.554 -13.3798 -36.4283 147.558 74.6488 GPRESSAVG: 481480 -85.1357 43.0924 24.5132 67.0212 21.4553 -18.8423 -44.8404 163.88 78.5384 TIMING: 481480 CPU: 1456.7, 0.00289206/step Wall: 1456.7, 0.00289206/step, 0.0148781 hours remaining, 209.281250 MB of memory in use. ENERGY: 481480 715.9426 2082.7456 1963.0763 111.2807 -206308.2620 17846.7660 117.9698 0.0000 34489.5468 -148980.9343 301.2058 -183470.4811 -148880.2960 298.9735 21.1145 53.6507 556295.5167 4.9394 4.9526 PRESSURE: 481520 56.8161 78.4362 89.0705 79.0921 115.533 -189.761 75.7384 -14.6924 -128.738 GPRESSURE: 481520 97.3811 89.947 49.5045 111.52 145.886 -216.216 37.631 12.9263 -99.6754 PRESSAVG: 481520 112.202 -40.6676 70.0834 -14.0409 -5.53919 -119.884 63.5769 31.2129 -142.54 GPRESSAVG: 481520 112.272 -45.501 66.636 -5.38298 -5.3087 -116.064 70.2741 18.3196 -142.791 TIMING: 481520 CPU: 1456.81, 0.00289526/step Wall: 1456.81, 0.00289526/step, 0.0148623 hours remaining, 209.281250 MB of memory in use. ENERGY: 481520 741.9257 2069.2840 1968.6323 113.0989 -206016.5743 17783.4350 109.5144 0.0000 34206.6343 -149024.0496 298.7350 -183230.6839 -148934.4840 299.3437 14.5369 47.8639 556710.6263 -11.9590 -11.9427 PRESSURE: 481560 -90.4595 -95.2057 61.645 -97.2272 -13.7139 -35.0602 49.9576 16.261 -13.5041 GPRESSURE: 481560 -38.8776 -68.1721 106.628 -198.391 -15.9626 -34.9099 133.566 37.6329 43.2555 PRESSAVG: 481560 6.67509 18.3428 -38.338 13.508 64.6102 -147.239 -53.6383 -29.0002 -20.9533 GPRESSAVG: 481560 9.34364 29.6873 -35.5396 5.78685 67.9648 -153.037 -46.1752 -14.7605 -27.703 TIMING: 481560 CPU: 1456.93, 0.00286219/step Wall: 1456.93, 0.00286219/step, 0.0146608 hours remaining, 209.281250 MB of memory in use. ENERGY: 481560 769.3823 2035.1760 1946.4052 113.2533 -206130.7762 17730.0386 109.6856 0.0000 34429.8143 -148997.0208 300.6841 -183426.8351 -148904.3798 299.1313 -39.2258 -3.8616 556376.2208 16.7773 16.5351 PRESSURE: 481600 54.2589 -178.977 -196.327 -175.252 -278.229 -53.9122 -148.667 -80.054 241.699 GPRESSURE: 481600 79.7859 -76.893 -177.928 -126.725 -194.465 3.91877 -196.879 -103.869 236.038 PRESSAVG: 481600 50.6992 -51.3358 -9.86953 -52.8195 4.3964 -2.54341 10.9157 21.1079 -34.4147 GPRESSAVG: 481600 49.3124 -58.2944 -11.2301 -47.3855 3.50437 7.76699 8.43128 12.4525 -33.0302 TIMING: 481600 CPU: 1457.04, 0.00288897/step Wall: 1457.04, 0.00288897/step, 0.0147658 hours remaining, 209.281250 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: 481600 737.5038 2043.8156 1928.1689 126.1302 -205786.8026 17782.7827 113.3797 0.0000 34088.4706 -148966.5510 297.7031 -183055.0216 -148868.0125 299.1606 5.9095 40.4531 556087.1105 6.8936 6.5955 PRESSURE: 481640 35.5091 -10.6432 -164.476 4.63931 20.1119 -68.4363 -90.7083 -176.781 -103.429 GPRESSURE: 481640 46.613 8.2584 -112.16 -5.41663 3.76221 34.695 -104.18 -177.594 -6.80911 PRESSAVG: 481640 60.1101 -0.895941 -133.336 16.3522 -37.8435 -77.9404 -80.8206 -172.943 74.9953 GPRESSAVG: 481640 57.9059 -5.45363 -134.425 25.4605 -37.4849 -82.6702 -90.109 -175.208 77.0869 TIMING: 481640 CPU: 1457.16, 0.00293398/step Wall: 1457.16, 0.00293398/step, 0.0149633 hours remaining, 209.281250 MB of memory in use. ENERGY: 481640 729.8173 2095.7578 1959.9050 111.8758 -206364.7467 17960.8639 121.7407 0.0000 34386.8816 -148997.9046 300.3092 -183384.7862 -148909.4018 299.6815 -15.9361 14.5220 556216.1938 32.4207 32.5027 PRESSURE: 481680 -53.0294 -57.9151 -169.148 -84.8684 -199.391 -83.2693 -54.4415 -106.013 84.4802 GPRESSURE: 481680 -38.2262 -43.2291 -173.728 -44.7987 -140.066 -120.821 -18.9759 -72.6737 113.062 PRESSAVG: 481680 79.0585 -105.184 -137.94 -108.653 -41.0044 -57.0512 -29.8955 -117.75 -108.095 GPRESSAVG: 481680 78.4918 -109.201 -133.251 -119.136 -42.0936 -64.8049 -30.3035 -105.134 -105.806 TIMING: 481680 CPU: 1457.28, 0.00293502/step Wall: 1457.28, 0.00293502/step, 0.014936 hours remaining, 209.281250 MB of memory in use. ENERGY: 481680 717.2646 2093.6111 1975.4591 111.9321 -206044.2074 17708.1136 131.9318 0.0000 34372.7015 -148933.1935 300.1854 -183305.8950 -148836.5260 299.6572 -55.9800 -21.7433 556533.6537 -23.3471 -23.1360 PRESSURE: 481720 383.49 -37.4736 -43.9655 -96.0596 330.953 -17.8351 -6.27017 -47.4442 365.936 GPRESSURE: 481720 420.789 -57.0704 -31.342 -49.2396 374.146 -13.9192 -52.7872 -0.369911 383.597 PRESSAVG: 481720 100.642 38.56 -131.424 -9.82744 -70.5738 -156.382 -47.9415 -147.128 122.563 GPRESSAVG: 481720 97.9296 42.5348 -127.766 -8.37166 -70.4783 -143.553 -50.3285 -157.781 123.958 TIMING: 481720 CPU: 1457.4, 0.00292181/step Wall: 1457.4, 0.00292181/step, 0.0148363 hours remaining, 209.281250 MB of memory in use. ENERGY: 481720 699.1946 2041.7622 1953.3077 121.8301 -206644.1992 18380.4688 116.5671 0.0000 34387.7967 -148943.2721 300.3172 -183331.0688 -148853.7389 299.7896 360.1265 392.8439 554900.5115 50.8772 50.4697 PRESSURE: 481760 282.835 134.058 -65.5875 71.1508 183.621 -80.2965 -94.3862 -186.381 -48.3142 GPRESSURE: 481760 214.183 130.113 -69.5906 103.281 249.286 -90.4772 -110.141 -188.569 46.0566 PRESSAVG: 481760 51.137 -35.3343 -52.4576 -100.851 16.3622 1.97176 -54.0683 -92.1976 -51.6349 GPRESSAVG: 481760 50.1637 -31.8939 -47.6807 -107.101 14.7208 2.30982 -51.0399 -90.0895 -49.1734 TIMING: 481760 CPU: 1457.51, 0.00291542/step Wall: 1457.51, 0.00291542/step, 0.0147715 hours remaining, 209.281250 MB of memory in use. ENERGY: 481760 704.1524 2065.7162 1991.6365 116.3942 -206394.9228 18183.1087 115.3833 0.0000 34264.6797 -148953.8516 299.2420 -183218.5314 -148852.9947 299.5773 139.3806 169.8418 556203.1945 5.2881 5.2371 PRESSURE: 481800 -62.6592 -81.1966 -143.232 -83.0966 266.747 -32.0744 -93.1715 -78.958 -206.997 GPRESSURE: 481800 0.63779 11.7812 -179.231 -140.809 244.12 -38.0874 -86.4518 -52.3154 -154.031 PRESSAVG: 481800 54.1336 -36.1197 -104.907 -60.573 -61.5051 -31.9151 -99.738 -116.662 -88.8753 GPRESSAVG: 481800 53.6313 -35.0476 -111.973 -60.6583 -57.431 -26.854 -97.0714 -121.991 -92.4738 TIMING: 481800 CPU: 1457.63, 0.0029088/step Wall: 1457.63, 0.0029088/step, 0.0147056 hours remaining, 209.281250 MB of memory in use. ENERGY: 481800 728.6078 2016.8761 1948.3599 108.9852 -206067.8940 17820.5512 105.3675 0.0000 34375.3062 -148963.8401 300.2081 -183339.1463 -148862.4921 299.3511 -0.9695 30.2423 556400.5486 -32.0822 -32.0912 PRESSURE: 481840 -400.548 34.5935 -123.22 79.5312 -134.84 -117.301 -43.5931 -137.863 -167.256 GPRESSURE: 481840 -391.344 42.634 -145.146 55.9615 -99.4609 -166.776 -54.5239 -92.8141 -107.84 PRESSAVG: 481840 34.8325 -42.5832 -50.6114 -18.5769 129.047 -18.7773 21.9772 -51.6102 -33.387 GPRESSAVG: 481840 34.8274 -36.8888 -44.2917 -20.1745 132.332 -22.4752 16.904 -52.8869 -37.4904 TIMING: 481840 CPU: 1457.75, 0.00290567/step Wall: 1457.75, 0.00290566/step, 0.0146575 hours remaining, 209.281250 MB of memory in use. ENERGY: 481840 752.3621 2031.3712 1976.1024 110.2449 -205666.9422 17497.1573 112.7787 0.0000 34208.6040 -148978.3217 298.7522 -183186.9256 -148881.2591 299.4049 -234.2147 -199.5483 556183.5836 43.4975 43.2231 PRESSURE: 481880 -190.946 74.5756 -54.0461 170.76 -328.337 -95.4848 8.19955 -119.66 164.713 GPRESSURE: 481880 -120.455 68.7728 -157.872 104.849 -262.858 -162.202 43.6356 -50.2618 133.697 PRESSAVG: 481880 -62.0412 -66.6486 -86.6943 13.2618 -86.0636 -57.8251 -8.69555 -71.9108 89.3492 GPRESSAVG: 481880 -58.974 -67.8133 -96.1705 13.2773 -92.7228 -62.8293 -3.83854 -65.7477 93.1461 TIMING: 481880 CPU: 1457.86, 0.00288173/step Wall: 1457.86, 0.00288173/step, 0.0145047 hours remaining, 209.281250 MB of memory in use. ENERGY: 481880 681.8025 2103.6974 1984.6104 120.3029 -206012.9858 17607.4660 117.9834 0.0000 34457.1754 -148939.9478 300.9231 -183397.1232 -148846.9876 299.6635 -118.1898 -83.2053 556136.3934 -19.5852 -19.5169 PRESSURE: 481920 -7.97411 -86.9122 67.4612 19.697 -6.72292 10.6078 113.35 34.3521 80.3673 GPRESSURE: 481920 12.0698 -33.5524 30.135 31.977 -6.14796 25.8266 142.621 -7.92265 154.37 PRESSAVG: 481920 -28.186 -141.926 -99.3677 -38.2591 6.09343 -42.1417 -52.0185 -52.302 227.848 GPRESSAVG: 481920 -28.0856 -144.4 -105.68 -30.9787 11.0109 -47.0562 -44.6968 -53.1174 223.408 TIMING: 481920 CPU: 1457.98, 0.00291362/step Wall: 1457.98, 0.00291362/step, 0.0146329 hours remaining, 209.281250 MB of memory in use. ENERGY: 481920 736.8714 2092.6019 1955.2815 103.4512 -206008.1100 17751.2033 118.6460 0.0000 34263.9404 -148986.1142 299.2355 -183250.0546 -148891.6516 300.0018 21.8901 53.4306 555918.4427 68.5851 68.7779 PRESSURE: 481960 -357.758 -17.5645 -37.8198 100.802 -548.851 -72.633 -29.4273 15.2113 -274.48 GPRESSURE: 481960 -330.248 -5.34349 -81.6867 183.988 -478.148 -46.1623 -35.5891 28.1411 -278.006 PRESSAVG: 481960 -35.7171 -38.9873 -38.6681 78.1321 -52.3359 -94.0884 -5.71934 -23.5661 -10.8046 GPRESSAVG: 481960 -36.1726 -47.4372 -34.0267 76.1754 -53.3192 -85.5887 -11.9909 -23.9215 -9.02662 TIMING: 481960 CPU: 1458.09, 0.00290847/step Wall: 1458.09, 0.00290847/step, 0.0145747 hours remaining, 209.281250 MB of memory in use. ENERGY: 481960 759.2492 2097.3765 1968.2717 118.6736 -205664.6156 17382.2463 122.8633 0.0000 34257.2473 -148958.6878 299.1771 -183215.9350 -148861.8909 300.7911 -393.6965 -362.1340 557328.7046 -32.9525 -32.8395 PRESSURE: 482000 414.437 -37.757 119.934 1.32152 121.054 -127.587 77.8863 30.6542 145.017 GPRESSURE: 482000 458.074 -76.792 157.917 6.76473 121.959 -47.7233 -10.8547 71.9713 205.489 PRESSAVG: 482000 185.492 -34.6445 42.0665 43.8765 -18.6785 -120.147 12.4657 -0.53554 -89.2188 GPRESSAVG: 482000 185.235 -34.3991 43.8341 40.3403 -11.4975 -130.559 10.2908 11.8094 -94.8752 TIMING: 482000 CPU: 1458.21, 0.00290949/step Wall: 1458.21, 0.00290948/step, 0.0145474 hours remaining, 209.281250 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: 482000 688.2116 2039.7782 1957.5827 113.3311 -206296.4642 18071.6547 118.3565 0.0000 34334.6641 -148972.8853 299.8532 -183307.5494 -148869.8169 299.9387 226.8363 261.8407 555810.9411 25.8650 26.2873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 482000 WRITING VELOCITIES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 482000 WRITING COORDINATES TO RESTART FILE AT STEP 482000 FINISHED WRITING RESTART COORDINATES PRESSURE: 482040 -113.958 15.8616 22.8901 13.81 24.8657 30.8112 -39.3275 167.29 124.865 GPRESSURE: 482040 -79.0894 -4.05482 -10.9476 15.5972 68.8044 1.30367 -79.1674 140.159 158.764 PRESSAVG: 482040 132.926 -46.9866 86.6879 -37.9562 -115.511 -153.486 37.8884 -1.02573 101.334 GPRESSAVG: 482040 135.029 -43.0466 83.4258 -36.1266 -122.673 -152.501 37.1348 -20.0699 106.482 TIMING: 482040 CPU: 1458.38, 0.00428333/step Wall: 1458.38, 0.00428333/step, 0.0213691 hours remaining, 209.281250 MB of memory in use. ENERGY: 482040 740.7591 2053.5962 1957.5558 113.7131 -206146.0129 17941.2486 118.6004 0.0000 34302.5444 -148917.9953 299.5727 -183220.5397 -148825.4428 298.8360 11.9242 49.4929 556566.3354 39.5829 39.6125 PRESSURE: 482080 63.631 -32.1159 237.086 4.80463 43.5654 -108.514 147.8 -111.022 69.4613 GPRESSURE: 482080 148.418 62.6082 199.365 -4.36001 57.3316 -182.532 162.639 -153.444 71.9048 PRESSAVG: 482080 -94.1631 -51.9758 111.985 -33.3684 64.7927 -66.4 26.2383 -17.7295 -18.3152 GPRESSAVG: 482080 -97.7555 -49.7623 116.587 -25.8253 65.3585 -62.9712 30.9871 -12.9055 -14.4964 TIMING: 482080 CPU: 1458.5, 0.00290863/step Wall: 1458.5, 0.00290863/step, 0.0144785 hours remaining, 209.281250 MB of memory in use. ENERGY: 482080 739.6108 2070.6903 1972.4376 113.1001 -206176.1928 17889.2525 101.7576 0.0000 34362.2746 -148927.0693 300.0943 -183289.3439 -148828.5935 299.7508 58.8859 92.5515 557506.3899 -15.8952 -15.6311 PRESSURE: 482120 -106.3 -26.9659 -71.2202 28.3106 -78.4866 -162.308 -42.5343 -147.333 -229.489 GPRESSURE: 482120 -100.159 -105.482 -15.6905 19.4077 -40.7971 -149.633 -83.4931 -164.809 -164.64 PRESSAVG: 482120 89.4924 -14.0231 105.306 40.6238 46.0833 -95.2767 82.9632 -73.6683 -146.671 GPRESSAVG: 482120 90.672 -16.0037 100.06 35.522 46.9473 -98.9287 79.4779 -68.7591 -148.287 TIMING: 482120 CPU: 1458.61, 0.00289346/step Wall: 1458.61, 0.00289346/step, 0.0143709 hours remaining, 209.281250 MB of memory in use. ENERGY: 482120 729.6407 2087.8085 1944.6861 113.5225 -205971.7452 17616.0466 104.3103 0.0000 34470.2795 -148905.4511 301.0375 -183375.7306 -148808.9573 299.4634 -138.0917 -101.8654 558345.1061 -3.6984 -3.5559 PRESSURE: 482160 -261.279 66.8485 -212.729 120.26 -292.786 -22.6096 -152.094 -56.2375 -183.65 GPRESSURE: 482160 -230.081 42.7765 -145.599 85.4648 -212.825 2.18929 -160.283 -75.7236 -185.94 PRESSAVG: 482160 -38.5225 5.22317 -83.2643 56.2007 -57.0791 -73.3962 -32.909 -71.7135 40.4522 GPRESSAVG: 482160 -36.788 8.89855 -86.2334 62.5922 -54.5078 -73.6395 -24.2911 -68.5068 36.3378 TIMING: 482160 CPU: 1458.73, 0.00286427/step Wall: 1458.73, 0.00286427/step, 0.014194 hours remaining, 209.281250 MB of memory in use. ENERGY: 482160 719.1082 2043.6520 1947.0416 116.7992 -205593.4097 17453.9570 108.9733 0.0000 34262.7297 -148941.1487 299.2249 -183203.8784 -148840.8001 299.5993 -245.9053 -209.6151 558616.6274 -18.3832 -18.3193 PRESSURE: 482200 -262.357 102.032 -49.4911 215.387 237.066 -72.5976 5.53073 -143.82 -44.526 GPRESSURE: 482200 -284.68 9.31249 -33.9238 250.828 308.735 -146.512 9.94269 -94.9819 -0.557794 PRESSAVG: 482200 -129.433 -47.4472 -28.9184 25.2469 51.2461 35.6361 35.9589 -26.6757 68.7612 GPRESSAVG: 482200 -129.967 -52.9893 -26.9488 21.4215 50.0029 41.419 29.0529 -30.4428 69.1313 TIMING: 482200 CPU: 1458.84, 0.0028933/step Wall: 1458.84, 0.00289331/step, 0.0143058 hours remaining, 209.281250 MB of memory in use. ENERGY: 482200 703.4593 2066.5159 1960.9949 127.5539 -205729.0303 17698.4999 99.9497 0.0000 34162.5145 -148909.5422 298.3497 -183072.0567 -148820.4483 298.7427 -23.2722 7.8327 557876.5385 -3.1418 -3.6108 PRESSURE: 482240 -127.412 -59.7954 112.512 26.369 288.252 -18.1655 142.223 -68.1539 384.805 GPRESSURE: 482240 -68.9975 2.91657 85.046 54.4604 329.495 -86.2109 150.181 -51.8213 385.176 PRESSAVG: 482240 -95.9131 -74.3552 -108.339 39.1706 104.636 -59.111 -79.5904 -126.454 -31.7013 GPRESSAVG: 482240 -94.3365 -71.632 -102.445 38.8612 96.8594 -56.4721 -84.3889 -135.052 -24.4452 TIMING: 482240 CPU: 1458.96, 0.00291653/step Wall: 1458.96, 0.00291653/step, 0.0143882 hours remaining, 209.281250 MB of memory in use. ENERGY: 482240 702.0816 2009.0393 1985.9224 107.9178 -206080.5164 17960.5537 101.0980 0.0000 34217.2299 -148996.6736 298.8276 -183213.9036 -148900.4337 299.3315 181.8817 215.2246 557242.0549 -7.6593 -7.3074 PRESSURE: 482280 -2.78782 -130.385 -136.335 -82.4593 61.5213 -164.127 -89.802 -122.328 -128.738 GPRESSURE: 482280 46.8902 -121.085 -112.254 -127.18 102.643 -109.159 -57.6757 -57.0155 -120.047 PRESSAVG: 482280 61.3799 7.72063 -12.278 63.1628 14.6743 -88.1775 26.5356 -81.9165 -127.722 GPRESSAVG: 482280 61.2964 4.62614 -3.02612 61.3312 19.4097 -101.813 21.026 -72.3157 -131.647 TIMING: 482280 CPU: 1459.08, 0.00288653/step Wall: 1459.08, 0.00288653/step, 0.0142081 hours remaining, 209.281250 MB of memory in use. ENERGY: 482280 741.6838 2036.7121 1971.6286 112.3846 -206070.5898 17793.3603 116.9159 0.0000 34338.0258 -148959.8786 299.8825 -183297.9044 -148859.7491 298.5475 -23.3348 9.8286 556605.3492 -17.2224 -16.9802 PRESSURE: 482320 -42.6527 -65.2571 -25.5069 -8.75401 195.949 -12.1136 -68.5453 30.948 252.032 GPRESSURE: 482320 -24.5014 -58.3069 -140.541 50.1215 230.095 -3.05899 -54.7848 0.576729 292.435 PRESSAVG: 482320 -23.0732 -7.93196 -38.6649 46.7309 -10.0205 -0.885547 -31.4143 48.5146 -123.828 GPRESSAVG: 482320 -25.4889 -6.63386 -56.0777 45.7038 -7.3748 9.46619 -17.9983 43.6913 -124.902 TIMING: 482320 CPU: 1459.19, 0.0029067/step Wall: 1459.19, 0.0029067/step, 0.0142751 hours remaining, 209.281250 MB of memory in use. ENERGY: 482320 769.6308 1962.0550 1989.4661 110.0701 -206207.4124 18060.9561 112.8988 0.0000 34213.9335 -148988.4020 298.7988 -183202.3355 -148888.1045 298.7680 135.1094 166.0095 556284.9273 -52.3073 -52.5884 PRESSURE: 482360 153.973 48.9938 -122.803 70.8613 16.3774 29.202 -74.0463 8.0226 82.7871 GPRESSURE: 482360 174.651 15.9662 -110.75 100.141 45.6528 15.7169 -37.1823 -25.7284 139.936 PRESSAVG: 482360 4.91261 17.2642 24.4275 65.7011 110.545 -36.0153 23.6981 -32.2761 -37.1846 GPRESSAVG: 482360 5.39391 11.6903 22.6493 68.5576 106.406 -38.8624 33.9704 -30.8248 -34.5359 TIMING: 482360 CPU: 1459.31, 0.00289328/step Wall: 1459.31, 0.00289328/step, 0.0141771 hours remaining, 209.281250 MB of memory in use. ENERGY: 482360 711.1935 2043.8671 1945.8337 100.3895 -206282.4863 18003.3140 119.2540 0.0000 34404.3079 -148954.3265 300.4614 -183358.6344 -148852.5548 299.5727 84.3790 120.0801 556824.1050 26.0909 25.7548 PRESSURE: 482400 -42.6305 -270.831 -53.3939 -269.351 13.1084 146.384 47.5824 94.5704 -248.726 GPRESSURE: 482400 -7.14806 -299.408 -94.4502 -308.856 31.3493 74.52 -30.3664 168.279 -199.474 PRESSAVG: 482400 114.182 -116.785 -109.217 -112.288 -18.5643 50.4892 -28.1559 11.3556 -67.2623 GPRESSAVG: 482400 116.145 -112.637 -99.7979 -115.41 -19.4402 61.0412 -45.2398 12.6021 -68.544 TIMING: 482400 CPU: 1459.42, 0.00288709/step Wall: 1459.42, 0.00288709/step, 0.0141147 hours remaining, 209.281250 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: 482400 718.0981 1994.9269 1960.8168 116.2149 -205895.8765 17922.5705 115.8327 0.0000 34134.2205 -148933.1962 298.1026 -183067.4167 -148836.0171 299.8405 -92.7493 -58.4242 557004.9303 9.4519 9.3869 PRESSURE: 482440 -294.968 -96.6358 -117.222 -56.856 -165.5 -74.2084 -6.45166 -159.577 -460.111 GPRESSURE: 482440 -231.654 -72.253 -136.675 -163.999 -192.073 -125.695 -27.3205 -123.682 -388.025 PRESSAVG: 482440 -10.0058 -117.557 -93.5545 -99.1487 11.3814 95.4905 8.99253 36.3758 -16.2607 GPRESSAVG: 482440 -12.7803 -105.411 -93.5898 -112.834 13.7745 87.7201 11.9225 38.1476 -16.8691 TIMING: 482440 CPU: 1459.54, 0.00293197/step Wall: 1459.54, 0.00293197/step, 0.0143015 hours remaining, 209.281250 MB of memory in use. ENERGY: 482440 718.1797 2062.8355 1943.2683 102.1559 -205529.2705 17447.8993 104.0984 0.0000 34264.9888 -148885.8446 299.2447 -183150.8334 -148792.3168 299.1578 -306.8597 -270.5839 557748.6537 -4.9617 -5.2916 PRESSURE: 482480 -73.3531 -140.374 -217.089 -96.4481 -126.087 216.978 -111.868 208.099 -153.197 GPRESSURE: 482480 -66.4848 -48.7303 -241.607 -118.708 -32.1908 178.07 -84.2513 193.956 -148.589 PRESSAVG: 482480 -70.7916 -144.865 -208.652 -97.8112 13.0961 79.876 -92.4728 20.0726 -37.1421 GPRESSAVG: 482480 -73.0908 -158.006 -217.133 -73.0257 19.1008 84.5462 -90.7121 11.9118 -38.1698 TIMING: 482480 CPU: 1459.66, 0.00287786/step Wall: 1459.66, 0.00287786/step, 0.0140056 hours remaining, 209.281250 MB of memory in use. ENERGY: 482480 708.6295 1970.5728 1965.5572 107.5407 -205554.5073 17611.7133 104.3291 0.0000 34166.4166 -148919.7481 298.3838 -183086.1647 -148821.1625 298.6421 -117.5454 -82.4214 558184.4843 -31.6126 -30.7199 PRESSURE: 482520 0.731499 -125.356 -80.656 -107.828 -189.06 -77.399 -42.9137 -26.8218 -298.001 GPRESSURE: 482520 58.9808 -166.103 -102.584 -111.823 -211.739 -12.1035 -13.0892 -17.9106 -238.275 PRESSAVG: 482520 91.2459 -48.5565 -80.6848 -3.08001 16.7964 8.6188 -3.8651 33.7668 -18.8179 GPRESSAVG: 482520 93.2822 -44.2886 -67.527 -14.6237 11.7712 -1.04206 -10.1902 40.7328 -16.7422 TIMING: 482520 CPU: 1459.77, 0.00291246/step Wall: 1459.77, 0.00291246/step, 0.0141416 hours remaining, 209.281250 MB of memory in use. ENERGY: 482520 692.3444 2072.5643 1952.3148 103.3952 -205295.3547 17436.7671 108.7186 0.0000 34122.7259 -148806.5245 298.0023 -182929.2503 -148714.9670 299.1224 -162.1097 -130.3446 558179.7224 29.7414 29.4371 PRESSURE: 482560 77.4698 55.471 60.502 6.29396 58.0816 56.9742 83.5948 123.654 212.288 GPRESSURE: 482560 99.1351 117.427 112.618 -8.6576 157.06 -25.9829 27.1609 170.363 209.757 PRESSAVG: 482560 178.254 18.4464 22.6421 -2.60981 12.285 -110.767 45.6936 -38.4711 -111.403 GPRESSAVG: 482560 183.046 15.1373 12.1528 -0.511748 14.6567 -111.242 63.2058 -38.7298 -117.09 TIMING: 482560 CPU: 1459.89, 0.00289055/step Wall: 1459.89, 0.00289055/step, 0.0140031 hours remaining, 209.281250 MB of memory in use. ENERGY: 482560 703.5702 1994.1683 1981.6493 102.7135 -205683.7756 17905.4456 102.9880 0.0000 34149.3254 -148743.9152 298.2346 -182893.2407 -148653.8063 300.1262 115.9463 155.3175 557367.4685 26.3785 26.8709 PRESSURE: 482600 105.319 130.583 77.4115 58.0196 -6.27768 -94.2564 18.4661 -69.9571 55.1646 GPRESSURE: 482600 108.737 166.245 91.2609 23.5227 48.9785 -125.737 10.2927 -81.8926 101.78 PRESSAVG: 482600 137.139 160.755 74.8018 84.7334 -40.5106 -23.4621 68.3195 26.9522 -62.9869 GPRESSAVG: 482600 135.541 152.156 80.9905 84.6068 -43.7957 -28.9435 60.0111 33.217 -58.143 TIMING: 482600 CPU: 1460, 0.00289678/step Wall: 1460, 0.00289678/step, 0.0140011 hours remaining, 209.281250 MB of memory in use. ENERGY: 482600 704.7190 2046.0195 1946.9300 107.9322 -205580.2344 17741.0870 111.0916 0.0000 34135.2457 -148787.2094 298.1116 -182922.4551 -148691.6415 299.0530 51.4021 86.4983 557844.3559 11.2137 11.2008 PRESSURE: 482640 188.716 20.2118 -0.840783 -10.5739 256.45 -86.1418 -189.82 -125.824 -92.1997 GPRESSURE: 482640 185.218 -62.3542 44.1634 -5.71784 350.407 -85.182 -177.384 -219.173 -77.5967 PRESSAVG: 482640 -35.5944 60.8402 114.345 16.2346 157.538 -78.8567 -7.12817 -99.3215 -78.1403 GPRESSAVG: 482640 -33.5939 60.6874 112.377 14.7465 155.701 -64.455 -4.78254 -113.639 -78.624 TIMING: 482640 CPU: 1460.12, 0.00286464/step Wall: 1460.12, 0.00286464/step, 0.0138139 hours remaining, 209.281250 MB of memory in use. ENERGY: 482640 708.0639 2046.4898 1958.8914 123.9100 -206174.5861 18003.3187 118.9285 0.0000 34396.0772 -148818.9065 300.3895 -183214.9837 -148729.5869 300.0787 117.6555 152.6759 556609.6745 14.6011 14.4944 PRESSURE: 482680 60.0747 -24.6636 194.676 -44.4725 -23.5633 111.99 13.4709 24.5112 -19.2874 GPRESSURE: 482680 64.9921 -55.764 205.04 61.0145 -13.334 202.159 -0.978776 -51.8441 67.6431 PRESSAVG: 482680 3.0274 -23.048 140.819 -53.66 28.0312 35.7741 -57.0844 -35.832 -44.9729 GPRESSAVG: 482680 -0.160548 -22.5575 147.526 -50.5391 25.4822 29.2958 -59.8056 -22.2569 -39.5866 TIMING: 482680 CPU: 1460.23, 0.00290652/step Wall: 1460.23, 0.00290652/step, 0.0139836 hours remaining, 209.281250 MB of memory in use. ENERGY: 482680 698.5225 2084.0646 1975.7673 112.8028 -206038.3071 17940.1647 122.0086 0.0000 34224.2105 -148880.7663 298.8885 -183104.9767 -148791.2936 299.6013 5.7413 39.7671 557171.9180 -4.6381 -4.7550 PRESSURE: 482720 -237.476 -16.8151 -24.5244 -20.1971 -164.8 44.6931 -117.576 -66.3121 -62.75 GPRESSURE: 482720 -203.688 -0.523345 25.8042 -23.2346 -162.235 98.8024 -50.3076 -125.016 -3.0013 PRESSAVG: 482720 -69.4423 13.066 186.2 -8.01876 -38.7627 86.9362 49.6232 -14.1081 -122.587 GPRESSAVG: 482720 -66.55 16.7705 188.198 -14.1644 -38.7942 93.8157 50.0758 -27.5866 -125.036 TIMING: 482720 CPU: 1460.35, 0.00289488/step Wall: 1460.35, 0.00289488/step, 0.0138954 hours remaining, 209.281250 MB of memory in use. ENERGY: 482720 723.4200 2090.2935 1966.4036 115.0838 -205710.9571 17572.8581 109.4852 0.0000 34209.3619 -148924.0509 298.7589 -183133.4128 -148825.7499 299.4084 -155.0086 -122.9748 556735.7581 -76.9306 -76.7935 PRESSURE: 482760 10.6927 -59.0296 37.8065 -54.4558 -51.8773 19.5166 -37.9286 -75.8176 -274.624 GPRESSURE: 482760 64.057 1.07066 29.164 -94.7812 -60.5842 48.5964 -57.6956 -143.193 -215.136 PRESSAVG: 482760 -29.5633 -92.5932 56.2341 -85.0701 -10.7646 5.49722 -21.5342 -94.0434 -2.08459 GPRESSAVG: 482760 -32.1175 -82.2141 49.4163 -77.1947 -6.20796 -3.99321 -22.3256 -85.1367 -3.52052 TIMING: 482760 CPU: 1460.46, 0.00287153/step Wall: 1460.46, 0.00287153/step, 0.0137514 hours remaining, 209.281250 MB of memory in use. ENERGY: 482760 726.9252 1988.9407 1974.5640 102.7699 -205649.0069 17618.8134 105.5858 0.0000 34216.4631 -148914.9448 298.8209 -183131.4079 -148817.2382 299.4763 -105.2696 -70.5545 557580.4922 -14.1375 -13.9487 PRESSURE: 482800 -155.032 -190.322 -77.231 -198.318 91.1205 -44.0421 -60.2436 -96.6642 -62.8587 GPRESSURE: 482800 -80.169 -207.068 -61.2025 -273.513 78.4836 -22.9299 -98.5314 -117.755 -23.741 PRESSAVG: 482800 -61.8829 -112.873 -23.3325 -114.192 3.97733 11.5679 -38.6619 -55.8879 -76.8882 GPRESSAVG: 482800 -61.825 -128.725 -35.419 -112.774 2.54944 14.9602 -35.3074 -56.6798 -75.5201 TIMING: 482800 CPU: 1460.58, 0.00285078/step Wall: 1460.58, 0.00285078/step, 0.0136204 hours remaining, 209.281250 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: 482800 721.7326 2037.7310 1995.5542 116.0792 -206114.3522 17776.6090 104.0797 0.0000 34452.2786 -148910.2878 300.8803 -183362.5665 -148812.8294 299.3009 -42.2566 -8.4754 556824.5332 -44.9313 -44.9319 PRESSURE: 482840 -38.4016 15.8508 -119.759 36.9691 -152.638 202.828 -106.431 28.0356 -12.8536 GPRESSURE: 482840 -8.54773 -6.90331 -215.909 -46.1056 -98.5484 182.433 -45.4398 137.793 2.81265 PRESSAVG: 482840 83.9313 -86.1403 -68.5385 -85.019 -20.5002 176.697 -56.484 63.2557 -35.1592 GPRESSAVG: 482840 87.7739 -82.0849 -65.4455 -88.2117 -21.6705 179.634 -59.9369 63.9047 -38.8949 TIMING: 482840 CPU: 1460.7, 0.00291404/step Wall: 1460.7, 0.00291404/step, 0.0138902 hours remaining, 209.281250 MB of memory in use. ENERGY: 482840 721.0219 2031.1108 2016.4394 108.9893 -206096.3409 17817.5193 120.6452 0.0000 34357.7815 -148922.8336 300.0551 -183280.6151 -148821.5951 300.5849 -67.9642 -34.7612 557488.0030 9.4240 9.0695 PRESSURE: 482880 26.4246 -74.3772 -28.3598 -68.3876 -4.66126 190.597 -50.2958 46.1345 -182.095 GPRESSURE: 482880 72.8637 -131.14 -21.367 -129.539 34.9267 222.127 -65.6803 51.9642 -158.169 PRESSAVG: 482880 80.7432 -42.4423 -13.0039 -27.6546 33.6649 52.0609 -12.2471 -114.572 -93.6557 GPRESSAVG: 482880 73.8425 -33.9744 2.71612 -39.2266 42.193 56.6512 -22.3529 -121.44 -93.7758 TIMING: 482880 CPU: 1460.81, 0.00290652/step Wall: 1460.81, 0.00290652/step, 0.0138221 hours remaining, 209.281250 MB of memory in use. ENERGY: 482880 753.8613 2081.2489 1944.8769 106.5013 -206218.1713 17809.4316 120.5738 0.0000 34401.0411 -149000.6364 300.4328 -183401.6775 -148907.3032 299.8406 -53.4440 -16.7930 557498.0315 6.9175 7.4199 PRESSURE: 482920 15.4769 -68.8844 -86.8576 -57.4375 -26.4571 -39.8581 -147.895 -83.0751 293.863 GPRESSURE: 482920 96.3345 -91.5857 -76.2669 16.6184 -8.91532 -133.02 -147.14 -28.3747 285.753 PRESSAVG: 482920 -14.5095 -80.8597 -87.4544 -72.821 27.9531 108.796 -122.55 -2.39349 98.8308 GPRESSAVG: 482920 -13.5593 -83.1345 -89.6163 -64.426 26.4624 107.591 -117.62 -4.93744 98.4424 TIMING: 482920 CPU: 1460.93, 0.00291527/step Wall: 1460.93, 0.00291527/step, 0.0138314 hours remaining, 209.281250 MB of memory in use. ENERGY: 482920 716.0815 2037.3649 1962.8208 119.7133 -206340.9050 18120.5764 107.2758 0.0000 34359.9065 -148917.1656 300.0736 -183277.0721 -148818.9218 299.7195 94.2944 124.3906 557136.6248 37.4248 37.1152 PRESSURE: 482960 -36.1905 -32.4231 195.602 -26.0245 48.1671 -21.7859 58.9894 50.0055 167.318 GPRESSURE: 482960 -8.92468 -36.3585 231.041 -3.90284 90.3846 11.8445 50.3903 66.016 187.234 PRESSAVG: 482960 52.8099 -108.866 37.3917 -101.996 -25.2641 -79.6837 -61.9477 -58.2955 11.2919 GPRESSAVG: 482960 57.1092 -104.048 37.6354 -100.609 -31.4998 -83.3195 -60.8416 -51.7542 12.3334 TIMING: 482960 CPU: 1461.05, 0.00296049/step Wall: 1461.05, 0.00296049/step, 0.014013 hours remaining, 209.281250 MB of memory in use. ENERGY: 482960 666.3305 2058.3510 1987.2198 110.2531 -206090.4307 17832.1137 115.0686 0.0000 34395.2022 -148925.8918 300.3819 -183321.0940 -148828.2521 299.6352 59.7648 89.5647 556748.2034 12.9459 12.6476 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 483000 WRITING COORDINATES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART COORDINATES PRESSURE: 483000 109.642 -141.976 225.764 -103.232 144.396 -35.3142 44.6273 1.81604 130.197 GPRESSURE: 483000 201.514 -236.029 263.939 -47.3985 150.134 -181.787 81.2283 39.6247 132.873 PRESSAVG: 483000 -96.2497 -52.6107 242.28 -28.4064 -51.1774 -26.9671 68.9759 36.8791 59.9534 GPRESSAVG: 483000 -91.612 -64.5313 236.678 -28.2635 -58.626 -26.9361 72.7543 35.2037 62.026 TIMING: 483000 CPU: 1461.2, 0.0038871/step Wall: 1461.2, 0.0038871/step, 0.0183558 hours remaining, 209.281250 MB of memory in use. ENERGY: 483000 666.0367 2070.9901 1966.1891 112.0522 -206245.2265 17857.5495 104.9013 0.0000 34521.6812 -148945.8264 301.4864 -183467.5076 -148847.4248 299.5861 128.0784 161.5070 556229.0622 -29.1579 -29.4040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 483000 WRITING VELOCITIES TO RESTART FILE AT STEP 483000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 483040 172.652 -78.7877 -27.2588 -91.106 -64.7689 26.238 -190.142 17.7875 433.898 GPRESSURE: 483040 176.564 -82.0749 -123.9 32.4534 8.81369 -11.0902 -103.869 32.9432 457.077 PRESSAVG: 483040 -12.8922 -104.995 114.754 -83.9466 -175.075 -41.4923 -63.6985 -32.5552 125.268 GPRESSAVG: 483040 -20.6463 -110.711 118.494 -78.9137 -166.822 -49.8498 -73.4083 -23.5789 123.798 TIMING: 483040 CPU: 1461.33, 0.0030998/step Wall: 1461.33, 0.0030998/step, 0.0146035 hours remaining, 209.281250 MB of memory in use. ENERGY: 483040 705.6696 2056.1820 1977.0233 117.2242 -206305.5793 18145.8449 109.6092 0.0000 34242.6071 -148951.4190 299.0492 -183194.0261 -148858.6344 299.5317 180.5938 214.1516 556319.1915 -20.9000 -21.2232 PRESSURE: 483080 66.4839 121.492 94.2545 63.2047 -32.2559 -11.6082 -16.7698 -1.26615 508.678 GPRESSURE: 483080 130.024 67.9414 23.2431 18.4603 9.73626 41.5225 18.2311 20.7281 505.404 PRESSAVG: 483080 -100.441 62.6484 95.2696 20.6226 19.1908 -5.01042 -31.4735 -9.74904 135.668 GPRESSAVG: 483080 -102.001 69.6 99.7599 19.2884 21.3284 -4.13166 -23.1181 -10.5366 134.96 TIMING: 483080 CPU: 1461.44, 0.00296924/step Wall: 1461.44, 0.00296924/step, 0.0139554 hours remaining, 209.281250 MB of memory in use. ENERGY: 483080 718.7539 1982.9657 1968.6589 120.1974 -206052.9453 17871.3895 110.8446 0.0000 34313.3021 -148966.8333 299.6666 -183280.1354 -148869.6541 299.2415 180.9688 215.0548 556190.3323 18.1395 18.0958 PRESSURE: 483120 -75.9817 63.2839 116.077 -3.18093 -36.7014 -13.3713 41.367 27.7553 188.914 GPRESSURE: 483120 -90.5305 83.231 87.2205 -50.922 24.6148 20.3375 65.9187 71.0853 236.374 PRESSAVG: 483120 -8.93398 16.5744 37.1425 -48.7912 -183.623 62.0856 -46.7705 86.9867 145.316 GPRESSAVG: 483120 -5.84209 17.1748 30.4577 -54.0935 -187.816 63.0586 -49.9015 78.2917 148.761 TIMING: 483120 CPU: 1461.56, 0.00293854/step Wall: 1461.56, 0.00293854/step, 0.0137785 hours remaining, 209.281250 MB of memory in use. ENERGY: 483120 713.4608 2028.2631 1970.1651 101.8243 -206149.7098 17858.6143 114.1229 0.0000 34394.5212 -148968.7381 300.3759 -183363.2592 -148867.8991 299.5927 25.4104 56.8195 556417.9983 -15.7471 -14.9658 PRESSURE: 483160 -332.839 114.302 -112.887 56.7315 -231.041 -227.866 -130.641 -141.289 85.9842 GPRESSURE: 483160 -261.864 92.2875 -50.7556 48.6555 -185.951 -195.837 -153.533 -188.74 76.017 PRESSAVG: 483160 -34.7009 -98.466 -38.209 -172.213 -14.6516 -119.751 -86.6235 -61.5877 -4.21313 GPRESSAVG: 483160 -39.6436 -99.4223 -31.9033 -164.321 -13.4191 -117.069 -89.1161 -60.3746 -0.602421 TIMING: 483160 CPU: 1461.68, 0.00290871/step Wall: 1461.68, 0.00290871/step, 0.0136063 hours remaining, 209.281250 MB of memory in use. ENERGY: 483160 757.6873 2047.3059 1982.0159 118.4184 -205613.9196 17554.0428 120.1440 0.0000 34098.6062 -148935.6992 297.7916 -183034.3054 -148830.7538 299.0331 -159.2985 -123.9329 557993.9279 -17.8552 -17.8884 PRESSURE: 483200 68.0099 94.1222 110.05 74.9164 13.1053 -29.328 89.6206 58.8592 -54.3274 GPRESSURE: 483200 78.6962 66.3934 71.8174 124.227 72.0874 -91.5742 154.908 76.9413 -31.4727 PRESSAVG: 483200 -41.7491 62.3066 -21.0799 29.8252 53.3729 -53.2122 -53.5741 42.7542 -50.8214 GPRESSAVG: 483200 -38.1261 63.9025 -22.4562 25.4876 53.7533 -47.281 -48.9753 50.5777 -53.404 TIMING: 483200 CPU: 1461.8, 0.00291896/step Wall: 1461.8, 0.00291896/step, 0.0136218 hours remaining, 209.281250 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: 483200 717.6137 2041.3949 1976.8216 120.9415 -205664.5914 17654.3399 116.9427 0.0000 34041.6167 -148994.9204 297.2939 -183036.5371 -148904.8181 298.8599 8.9293 39.7703 557517.3243 -13.0658 -12.5923 PRESSURE: 483240 -169.137 40.9822 -11.849 -33.1268 -2.0016 -17.0909 53.1427 22.5357 -46.3576 GPRESSURE: 483240 -122.842 104.277 -55.9463 20.9191 3.77117 -70.2699 87.7369 47.1172 2.10833 PRESSAVG: 483240 6.02411 91.2643 -16.7534 56.5946 -51.412 -37.9122 0.945894 40.3105 128.452 GPRESSAVG: 483240 6.10037 91.0656 -21.26 61.5604 -47.7915 -35.025 7.18519 36.9854 124.657 TIMING: 483240 CPU: 1461.91, 0.0028859/step Wall: 1461.91, 0.0028859/step, 0.0134355 hours remaining, 209.281250 MB of memory in use. ENERGY: 483240 709.3653 2042.1658 1974.5289 107.9136 -205747.6614 17513.2480 116.5115 0.0000 34324.3750 -148959.5532 299.7633 -183283.9283 -148864.2161 299.3526 -72.4989 -38.9874 557325.6936 27.6882 27.6553 PRESSURE: 483280 -44.5372 218.814 171.056 202.44 83.9927 182.899 208.66 91.0382 -444.339 GPRESSURE: 483280 -37.0869 229.067 190.309 249.927 99.4179 162.434 130.348 147.332 -367.524 PRESSAVG: 483280 5.04967 216.251 22.3173 164.292 20.0238 38.0698 96.4825 -10.1623 -25.2631 GPRESSAVG: 483280 3.22044 212.199 26.4814 162.202 20.7295 36.7118 93.2607 -18.6396 -22.4049 TIMING: 483280 CPU: 1462.03, 0.00292783/step Wall: 1462.03, 0.00292783/step, 0.0135982 hours remaining, 209.281250 MB of memory in use. ENERGY: 483280 735.8528 1986.6687 1969.6588 127.6881 -205589.1490 17451.8708 109.9981 0.0000 34345.9372 -148861.4745 299.9516 -183207.4117 -148765.3228 299.3929 -134.9612 -101.7308 557739.9002 -0.0632 0.5150 PRESSURE: 483320 -167.321 20.1212 118.877 67.1306 -80.7917 158.149 37.1878 124.823 116.892 GPRESSURE: 483320 -115.86 17.9695 157.951 34.5589 -72.4281 183.746 72.9271 53.2976 167.289 PRESSAVG: 483320 -71.3724 0.221084 126.519 21.522 38.8947 23.9757 82.8501 -24.1332 25.3641 GPRESSAVG: 483320 -69.6908 11.1134 122.319 23.9753 33.5072 26.2858 80.6927 -16.4794 29.9621 TIMING: 483320 CPU: 1462.15, 0.00294079/step Wall: 1462.15, 0.00294079/step, 0.0136257 hours remaining, 209.281250 MB of memory in use. ENERGY: 483320 711.0106 2092.2757 1988.8483 104.0154 -206019.3980 17853.7253 113.2952 0.0000 34244.4903 -148911.7371 299.0657 -183156.2275 -148817.0441 299.9605 -43.7400 -6.9998 557460.5634 -2.3712 -2.0738 PRESSURE: 483360 -425.166 94.8501 88.863 115.578 -94.4663 -7.04929 25.6434 22.9928 -195.65 GPRESSURE: 483360 -419.307 67.7893 132.657 177.647 -51.9532 -8.0921 -19.1224 -8.44573 -150.728 PRESSAVG: 483360 -67.7897 -49.5753 88.2661 -10.6624 -48.4637 81.7193 10.009 68.5844 47.1563 GPRESSAVG: 483360 -69.5058 -53.0031 86.4315 -18.8918 -44.2879 79.2521 12.2168 68.1026 43.1778 TIMING: 483360 CPU: 1462.26, 0.00292232/step Wall: 1462.26, 0.00292232/step, 0.0135076 hours remaining, 209.281250 MB of memory in use. ENERGY: 483360 730.5608 2085.1293 1961.8265 121.6370 -205816.3720 17448.9651 112.5493 0.0000 34445.7973 -148909.9067 300.8237 -183355.7040 -148824.6205 299.9890 -238.4274 -207.3293 557544.4634 -23.0324 -23.5387 PRESSURE: 483400 -86.5883 41.7199 -100.998 86.5214 -58.8062 134.639 -86.2828 250.546 360.425 GPRESSURE: 483400 -21.2165 42.2073 -67.8864 89.8267 -31.1819 55.0474 -76.2287 261.498 364.02 PRESSAVG: 483400 -90.6778 79.775 -24.3675 117.837 104.468 -29.5998 -50.7768 54.7016 65.5351 GPRESSAVG: 483400 -89.177 87.9005 -22.9643 121.188 102.716 -30.1623 -60.1882 53.9438 64.9542 TIMING: 483400 CPU: 1462.38, 0.00290635/step Wall: 1462.38, 0.00290635/step, 0.0134015 hours remaining, 209.281250 MB of memory in use. ENERGY: 483400 722.5896 2014.1201 2016.8463 106.1520 -205862.4321 17812.1184 107.6281 0.0000 34214.5300 -148868.4477 298.8040 -183082.9776 -148771.0328 300.1651 71.6770 103.8739 556257.7030 26.4416 26.1643 PRESSURE: 483440 172.565 -70.2539 -53.7483 -72.2515 -89.0941 140.364 80.3768 161.874 -245.73 GPRESSURE: 483440 205.784 -84.4212 -13.5584 -14.619 -74.5824 50.8142 114.277 209.289 -184.112 PRESSAVG: 483440 98.1969 -18.1745 -14.9902 10.7387 -20.7145 81.0458 67.027 167.014 -83.7364 GPRESSAVG: 483440 98.8212 -37.1399 -18.8502 12.189 -22.5938 77.334 82.1467 162.653 -82.7699 TIMING: 483440 CPU: 1462.49, 0.00289131/step Wall: 1462.49, 0.00289131/step, 0.0133 hours remaining, 209.281250 MB of memory in use. ENERGY: 483440 784.5492 2013.8370 2005.2901 107.6226 -206157.8613 17816.5216 111.4336 0.0000 34421.0510 -148897.5564 300.6076 -183318.6073 -148799.2885 299.6533 -54.0865 -17.6368 556000.5147 -2.0846 -2.1808 PRESSURE: 483480 10.082 -204.951 121.953 -223.729 -10.696 157.972 166.489 105.604 57.9665 GPRESSURE: 483480 62.2554 -241.333 127.044 -164.324 17.6248 110.245 214.073 160.772 70.3567 PRESSAVG: 483480 73.9625 -130.013 -106.304 -148.957 48.6935 100.202 0.363842 69.4877 -65.1246 GPRESSAVG: 483480 75.5055 -126.243 -92.6299 -147.032 50.7676 109.727 -17.6081 65.9457 -68.9661 TIMING: 483480 CPU: 1462.61, 0.0028943/step Wall: 1462.61, 0.0028943/step, 0.0132816 hours remaining, 209.281250 MB of memory in use. ENERGY: 483480 750.2616 2041.2981 1975.7081 115.9713 -205808.4465 17669.6485 110.2754 0.0000 34217.4817 -148927.8018 298.8298 -183145.2835 -148834.0588 299.7813 19.1175 50.0789 555872.4980 19.1771 19.1023 PRESSURE: 483520 -246.112 112.27 -16.0105 133.06 -74.6674 216.388 -94.3012 125.477 123.187 GPRESSURE: 483520 -149.322 147.687 -57.1516 161.667 -77.637 230.754 -58.3269 140.733 129.004 PRESSAVG: 483520 122.794 52.1262 72.1563 40.1388 -99.5588 217.32 41.6599 148.469 71.3893 GPRESSAVG: 483520 122.557 59.9088 71.9813 34.3968 -96.3109 219.751 45.6876 152.541 69.1865 TIMING: 483520 CPU: 1462.73, 0.00290528/step Wall: 1462.73, 0.00290527/step, 0.0132997 hours remaining, 209.281250 MB of memory in use. ENERGY: 483520 712.2680 2023.3317 1983.5181 116.6922 -206121.8406 17713.7108 112.4305 0.0000 34516.1241 -148943.7652 301.4379 -183459.8893 -148843.2432 299.6106 -65.8641 -32.6517 556211.6915 31.5414 31.8110 PRESSURE: 483560 -196.639 -54.0745 103.208 -36.3209 107.377 90.7652 22.9178 -131.092 -169.692 GPRESSURE: 483560 -204.77 -44.6815 169.695 -38.7495 119.006 67.8616 -3.26098 -109.551 -67.8422 PRESSAVG: 483560 -48.303 -12.3408 85.9827 22.7733 73.2432 40.4773 1.68777 -112.309 -35.2307 GPRESSAVG: 483560 -51.5495 -23.0572 88.3425 35.9965 74.1004 34.107 -3.99067 -106.042 -32.1783 TIMING: 483560 CPU: 1462.84, 0.00289688/step Wall: 1462.84, 0.00289688/step, 0.0132291 hours remaining, 209.281250 MB of memory in use. ENERGY: 483560 720.0871 2074.8064 1970.1440 124.1431 -205886.5716 17627.2351 118.1199 0.0000 34231.9904 -149020.0455 298.9565 -183252.0360 -148921.2203 299.1552 -86.3180 -51.2021 556425.7893 -3.4301 -3.2091 PRESSURE: 483600 -235.333 -26.2651 -74.2107 -44.5008 -73.2989 248.561 -123.148 -3.83653 -192.065 GPRESSURE: 483600 -186.798 -69.9849 3.74092 -44.1462 -69.4322 234.885 -247.087 -46.8726 -144.145 PRESSAVG: 483600 -158.316 16.6465 19.0865 17.3987 111.515 87.359 -41.7404 -144.79 37.1725 GPRESSAVG: 483600 -158.914 21.608 1.845 14.1818 112.583 87.0392 -26.6032 -147.021 36.8475 TIMING: 483600 CPU: 1462.96, 0.00286554/step Wall: 1462.96, 0.00286554/step, 0.0130541 hours remaining, 209.281250 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: 483600 721.7958 2084.8895 1955.1506 120.9394 -205893.9255 17573.9580 109.0065 0.0000 34321.0751 -149007.1107 299.7345 -183328.1857 -148903.8928 299.0446 -166.8992 -133.4583 557351.8885 -3.2096 -3.1611 PRESSURE: 483640 180.23 117.16 -49.1788 84.373 -67.0683 386.781 -146.811 179.917 207.574 GPRESSURE: 483640 246.052 148.429 11.914 92.1069 -41.6742 278.672 -226.021 129.758 221.426 PRESSAVG: 483640 -51.1781 134.982 35.4356 105.436 -3.20764 329.666 -46.5335 70.4275 109.539 GPRESSAVG: 483640 -53.3296 145.791 42.1912 101.482 -4.01491 324.593 -52.3329 73.9789 112.65 TIMING: 483640 CPU: 1463.07, 0.00289576/step Wall: 1463.07, 0.00289576/step, 0.0131596 hours remaining, 209.281250 MB of memory in use. ENERGY: 483640 698.4210 2078.1759 1979.3256 101.9072 -206352.2891 17860.0962 111.2959 0.0000 34550.6675 -148972.3998 301.7396 -183523.0672 -148876.9822 299.8273 106.9120 141.9346 556574.0940 18.3844 18.4352 PRESSURE: 483680 89.5815 132.707 54.8397 74.0063 205.708 38.5666 12.2458 0.50781 -1.6675 GPRESSURE: 483680 130.732 128.257 88.7462 81.112 177.981 -25.8352 3.55895 79.3839 85.132 PRESSAVG: 483680 52.0298 59.8568 79.7659 10.7982 -63.4439 146.024 25.4911 35.0232 41.4008 GPRESSAVG: 483680 55.6264 49.99 71.4888 9.32172 -68.1028 148.443 23.3587 35.2603 43.0213 TIMING: 483680 CPU: 1463.19, 0.00288149/step Wall: 1463.19, 0.00288149/step, 0.0130627 hours remaining, 209.281250 MB of memory in use. ENERGY: 483680 738.8614 2097.3861 1972.8976 115.1391 -206295.4564 18078.5851 112.0019 0.0000 34183.8250 -148996.7602 298.5358 -183180.5852 -148902.0393 300.7895 97.8740 131.2817 557341.7769 9.9956 10.1816 PRESSURE: 483720 108.077 129.251 -98.1016 121.463 -2.3529 99.147 -141.268 273.415 129.173 GPRESSURE: 483720 111.775 144.704 -93.891 135.419 42.7432 66.589 -117.451 330.89 169.564 PRESSAVG: 483720 -93.5396 142.78 -25.9328 111.041 -17.147 43.5353 -63.1396 109.373 96.0348 GPRESSAVG: 483720 -94.9545 142.73 -11.3919 113.265 -17.7593 45.4492 -66.1549 113.005 98.6977 TIMING: 483720 CPU: 1463.31, 0.00292315/step Wall: 1463.31, 0.00292315/step, 0.0132191 hours remaining, 209.281250 MB of memory in use. ENERGY: 483720 724.8296 2113.2762 1968.9427 111.6644 -206133.8196 17904.5999 109.8706 0.0000 34199.1232 -149001.5130 298.6694 -183200.6362 -148898.4910 298.3969 78.2989 108.0272 557460.5035 -4.8840 -4.6720 PRESSURE: 483760 -249.134 84.1248 106.327 45.1882 184.76 -33.6463 42.6062 170.841 59.4289 GPRESSURE: 483760 -188.522 79.4355 15.8331 -49.7268 193.231 -22.7225 1.41659 127.754 95.8743 PRESSAVG: 483760 -143.171 -10.4861 -47.2542 -22.8797 38.9757 -47.8236 -110.604 161.141 115.058 GPRESSAVG: 483760 -140.238 -8.8101 -41.5918 -31.8091 42.4135 -49.4844 -114.555 150.462 110.627 TIMING: 483760 CPU: 1463.42, 0.00286165/step Wall: 1463.42, 0.00286165/step, 0.0129092 hours remaining, 209.281250 MB of memory in use. ENERGY: 483760 717.5887 2072.4275 1997.9151 121.3146 -206364.1798 17962.1900 109.9998 0.0000 34308.1195 -149074.6246 299.6213 -183382.7441 -148976.4782 298.9425 -1.6483 33.5278 557320.7082 3.6206 4.2675 PRESSURE: 483800 14.4804 270.214 100.083 240.364 -103.996 -217.42 53.9863 -63.9772 -139.582 GPRESSURE: 483800 67.4885 317.027 60.7883 120.318 -108.048 -193.569 78.596 -98.3778 -92.2629 PRESSAVG: 483800 22.9217 231.349 22.5667 184.297 -33.9264 -92.9818 -39.3386 91.8947 -24.1274 GPRESSAVG: 483800 23.0511 241.108 12.6102 178.698 -40.1201 -96.0056 -32.9819 93.2702 -18.9476 TIMING: 483800 CPU: 1463.54, 0.00290943/step Wall: 1463.54, 0.00290944/step, 0.0130925 hours remaining, 209.281250 MB of memory in use. ENERGY: 483800 733.1690 2021.2252 1982.8517 119.6314 -205941.1405 17611.8603 120.1213 0.0000 34238.0245 -149114.2571 299.0092 -183352.2815 -149014.8754 299.3418 -76.3658 -44.2740 557225.4774 -11.7107 -12.0055 PRESSURE: 483840 261.582 43.4604 30.2496 9.79992 169.247 -106.895 52.9223 -83.1653 101.602 GPRESSURE: 483840 261.079 167.185 43.346 -66.8437 191.991 -87.1683 34.5987 -61.6764 184.833 PRESSAVG: 483840 7.13442 194.657 19.4739 172.061 -39.3176 -34.3999 10.2321 44.3917 -4.81544 GPRESSAVG: 483840 1.57649 195.957 19.5034 177.408 -36.0061 -31.5456 9.31704 42.547 -3.61547 TIMING: 483840 CPU: 1463.65, 0.00288146/step Wall: 1463.65, 0.00288146/step, 0.0129345 hours remaining, 209.281250 MB of memory in use. ENERGY: 483840 704.2153 2103.6277 1975.3315 119.2334 -206563.6724 18069.0813 110.5492 0.0000 34376.2442 -149105.3897 300.2163 -183481.6340 -149009.8584 298.2568 177.4772 212.6342 555852.5439 -12.3329 -12.6817 PRESSURE: 483880 56.0303 45.3204 50.4455 46.553 -214.65 36.2612 56.9975 -9.98929 18.8232 GPRESSURE: 483880 107.178 181.196 87.366 -104.459 -234.222 95.8379 43.4309 -77.8026 86.9075 PRESSAVG: 483880 -13.6472 98.8958 -14.1786 72.6429 39.9569 -19.2972 -5.16084 -16.9737 -31.9855 GPRESSAVG: 483880 -8.23125 88.2057 -13.9578 73.3469 40.154 -24.2699 0.363694 -12.9662 -36.5195 TIMING: 483880 CPU: 1463.77, 0.00288673/step Wall: 1463.77, 0.00288673/step, 0.0129261 hours remaining, 209.281250 MB of memory in use. ENERGY: 483880 691.4759 2056.3843 1974.7438 101.9718 -206270.3396 17945.2479 118.7794 0.0000 34265.8418 -149115.8947 299.2521 -183381.7365 -149025.3655 299.2552 -46.5988 -13.3787 556523.1068 -1.8920 -1.5323 PRESSURE: 483920 232.249 -53.1021 -73.7675 -39.9015 149.168 150.642 -7.9858 106.331 296.813 GPRESSURE: 483920 236.54 46.2852 -49.9963 -92.5761 205.477 153.194 -32.2905 50.1535 326.5 PRESSAVG: 483920 118.498 -63.97 -10.7921 -53.503 -77.1449 -20.1078 26.7809 -81.4666 30.9245 GPRESSAVG: 483920 115.723 -61.6401 -9.87428 -51.3884 -77.0504 -12.7436 25.683 -91.1507 32.9559 TIMING: 483920 CPU: 1463.88, 0.00288029/step Wall: 1463.88, 0.00288029/step, 0.0128653 hours remaining, 209.281250 MB of memory in use. ENERGY: 483920 722.8225 2062.0936 1962.3402 106.9512 -206652.1339 18246.6036 112.4237 0.0000 34285.7363 -149153.1629 299.4259 -183438.8992 -149056.2213 299.0380 226.0763 256.1721 555473.4603 24.0926 23.8762 PRESSURE: 483960 87.2977 -36.7285 -122.121 20.299 -21.7031 -85.2644 9.45612 -116.626 45.7574 GPRESSURE: 483960 136.587 -42.6379 -42.2441 60.6338 -16.7774 -27.5648 -4.7367 -174.769 85.3028 PRESSAVG: 483960 87.1843 -67.1252 16.8123 -19.1479 -6.80372 15.964 123.963 -25.161 2.84695 GPRESSAVG: 483960 84.2934 -72.4827 12.2308 -20.6998 -2.63769 21.014 119.072 -17.0414 1.65517 TIMING: 483960 CPU: 1464, 0.00291844/step Wall: 1464, 0.00291844/step, 0.0130033 hours remaining, 209.281250 MB of memory in use. ENERGY: 483960 709.8923 2038.2229 1969.0504 122.0527 -206430.5078 17990.8958 105.6136 0.0000 34285.1267 -149209.6535 299.4205 -183494.7802 -149102.2181 299.1798 37.1173 68.3706 555903.6097 27.7425 27.7703 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 484000 WRITING COORDINATES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 484000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 484000 11.7896 148.168 -112.655 149.728 -316.088 -87.393 24.4749 -32.39 75.631 GPRESSURE: 484000 46.596 91.1446 -141.744 224.245 -297.953 -111.825 -27.5292 9.48367 115.18 PRESSAVG: 484000 168.432 65.3167 -58.0852 86.2744 -176.648 -41.9891 71.52 -35.4076 -49.4219 GPRESSAVG: 484000 175.854 63.6982 -55.0502 98.8879 -182.748 -41.9427 62.2135 -42.1322 -49.3623 TIMING: 484000 CPU: 1464.28, 0.00698508/step Wall: 1464.28, 0.00698508/step, 0.0310448 hours remaining, 209.281250 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: 484000 721.6595 2072.3611 1973.9791 124.6001 -205949.5098 17627.5438 114.8245 0.0000 34147.6286 -149166.9130 298.2197 -183314.5416 -149070.2679 297.6359 -76.2226 -45.3923 556221.6488 -19.2125 -18.7518 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 484000 PRESSURE: 484040 -85.1416 117.645 24.7813 114.551 15.4598 11.8411 111.005 84.5411 -182.23 GPRESSURE: 484040 -91.7533 64.8563 15.1785 163.631 -17.9123 32.8072 26.0481 120.563 -48.0232 PRESSAVG: 484040 33.006 207.488 -51.9691 209.297 -62.716 -25.9076 65.0576 44.2473 -51.1543 GPRESSAVG: 484040 27.401 209.646 -50.5061 206.419 -60.4503 -24.9832 75.3815 47.9501 -46.302 TIMING: 484040 CPU: 1464.45, 0.00442315/step Wall: 1464.45, 0.00442315/step, 0.0196093 hours remaining, 209.281250 MB of memory in use. ENERGY: 484040 725.7865 2022.9356 1976.0240 113.1499 -206128.3244 17719.3372 114.0150 0.0000 34230.0846 -149226.9916 298.9398 -183457.0762 -149130.4075 298.4137 -83.9707 -52.5629 557015.8875 -26.9548 -26.4504 PRESSURE: 484080 -132.6 91.2128 -68.9243 30.8041 -157.523 -82.7394 -67.4595 -21.171 -85.7173 GPRESSURE: 484080 -101.717 43.0533 -41.2364 32.8922 -114.245 -75.4005 -209.416 13.0269 -58.535 PRESSAVG: 484080 -37.0463 16.3993 -69.6953 -18.3859 -14.5947 6.73078 -39.2702 96.8769 103.382 GPRESSAVG: 484080 -33.2531 19.6732 -73.456 -22.7589 -12.7927 -6.90519 -39.4607 101.451 96.7826 TIMING: 484080 CPU: 1464.57, 0.00291278/step Wall: 1464.57, 0.00291278/step, 0.012881 hours remaining, 209.281250 MB of memory in use. ENERGY: 484080 727.4307 2039.3317 1976.9182 111.4839 -206283.9465 17845.5559 118.5429 0.0000 34198.0205 -149266.6627 298.6598 -183464.6832 -149168.4023 298.5674 -125.2802 -91.4990 557363.7370 17.2470 16.9123 PRESSURE: 484120 -165.523 12.0762 184.28 -52.2999 110.438 -34.1172 127.118 -76.1878 134.172 GPRESSURE: 484120 -92.6942 -4.37396 243.294 -65.3192 151.664 -33.7976 76.9487 -81.8279 116.887 PRESSAVG: 484120 68.3517 130.32 65.5339 65.6606 -124.621 53.6963 35.6768 45.8537 5.72834 GPRESSAVG: 484120 65.192 128.681 72.1961 68.9713 -123.032 58.9886 45.3596 49.3827 8.83247 TIMING: 484120 CPU: 1464.69, 0.00290038/step Wall: 1464.69, 0.00290038/step, 0.0127939 hours remaining, 209.281250 MB of memory in use. ENERGY: 484120 695.9415 2005.8987 1979.0620 106.6072 -206341.6344 17997.2648 117.9235 0.0000 34250.0103 -149188.9264 299.1139 -183438.9367 -149094.1550 298.6588 26.3626 58.6188 557288.0113 -16.8471 -16.3359 PRESSURE: 484160 189.635 85.7725 66.1575 16.8046 -161.034 46.6194 -44.7 102.667 -155.256 GPRESSURE: 484160 191.39 54.5385 175.34 9.49838 -126.754 14.1839 -99.6842 91.0056 -103.301 PRESSAVG: 484160 20.3969 8.05232 105.091 -53.8922 -22.3185 -26.8584 27.438 -11.5013 53.2407 GPRESSAVG: 484160 20.3124 8.12778 102.941 -63.8887 -22.3609 -22.0649 22.6806 -26.1808 53.3318 TIMING: 484160 CPU: 1464.8, 0.00288293/step Wall: 1464.8, 0.00288293/step, 0.0126849 hours remaining, 209.281250 MB of memory in use. ENERGY: 484160 727.5028 2052.9795 1957.6709 112.4880 -206194.1588 17693.9784 111.8162 0.0000 34303.8968 -149233.8262 299.5845 -183537.7230 -149141.1980 298.6323 -42.2183 -12.8886 556983.5852 17.1064 17.0945 PRESSURE: 484200 16.2375 -1.01207 -24.1696 -63.2464 97.9578 -137.134 -88.2068 -116.047 -12.9359 GPRESSURE: 484200 -27.2916 -9.73964 -23.2512 -64.2034 134.475 -76.2621 -32.736 -119.413 99.4106 PRESSAVG: 484200 58.4348 21.3326 60.0549 -34.8011 -94.5568 -57.0681 -42.3631 -16.2996 -81.7845 GPRESSAVG: 484200 59.5328 26.2416 54.8963 -32.902 -100.434 -61.0037 -42.3305 -9.67537 -76.6426 TIMING: 484200 CPU: 1464.92, 0.00291199/step Wall: 1464.92, 0.00291199/step, 0.0127804 hours remaining, 209.281250 MB of memory in use. ENERGY: 484200 728.5850 1992.0551 1973.9020 116.6205 -206282.2195 17842.4675 101.5028 0.0000 34346.3762 -149180.7104 299.9554 -183527.0866 -149086.0672 298.2789 33.7531 68.8648 556912.9329 -39.3022 -39.1813 PRESSURE: 484240 259.694 138.932 66.1288 61.4596 130.875 -68.652 40.5099 -81.54 2.62921 GPRESSURE: 484240 320.18 140.225 77.3591 51.9711 162.334 -68.7657 -10.9202 -100.511 10.2033 PRESSAVG: 484240 48.3672 81.2105 -23.7187 0.96699 3.59835 -35.7372 -66.756 -26.6449 102.094 GPRESSAVG: 484240 51.196 80.658 -23.911 -4.77178 9.79405 -38.0574 -78.3617 -22.0025 91.713 TIMING: 484240 CPU: 1465.04, 0.00289874/step Wall: 1465.04, 0.00289874/step, 0.01269 hours remaining, 209.281250 MB of memory in use. ENERGY: 484240 692.1671 2059.4779 1969.1854 103.4091 -206400.0414 18024.2132 110.7411 0.0000 34317.8568 -149122.9908 299.7064 -183440.8476 -149021.8409 298.7237 131.0659 164.2391 557740.4585 51.3530 50.9010 PRESSURE: 484280 290.121 151.178 13.9452 105.168 65.5689 212.336 15.4622 189.18 187.003 GPRESSURE: 484280 284.089 95.8491 20.298 141.979 101.63 187.787 -20.9316 206.846 254.325 PRESSAVG: 484280 47.5022 101.555 81.1399 31.3101 -146.568 -11.9898 67.5638 -45.8917 -72.8934 GPRESSAVG: 484280 48.2151 100.713 82.1524 33.4845 -145.56 -0.999862 81.9636 -54.7383 -74.3528 TIMING: 484280 CPU: 1465.15, 0.00290183/step Wall: 1465.15, 0.00290183/step, 0.0126713 hours remaining, 209.281250 MB of memory in use. ENERGY: 484280 735.3424 2053.1871 1963.0559 109.7402 -206309.3729 18006.0943 118.0011 0.0000 34092.5228 -149231.4291 297.7385 -183323.9519 -149140.5816 297.8046 180.8976 213.3479 557321.1200 -57.3197 -57.2327 LDB: ============= START OF LOAD BALANCING ============== 1468.56 LDB: ============== END OF LOAD BALANCING =============== 1468.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1468.56 PRESSURE: 484320 119.304 68.245 -237.626 96.8517 50.7149 61.6028 -130.855 -3.73739 54.9827 GPRESSURE: 484320 115.629 67.9079 -214.281 99.8777 95.1784 112.748 -89.0691 7.53783 83.0688 PRESSAVG: 484320 105.233 0.0461057 -22.8526 -4.05581 42.8095 89.4874 22.4554 49.3772 31.5607 GPRESSAVG: 484320 101.804 -1.13942 -23.8558 -2.79383 44.4612 72.9549 21.7205 58.1664 32.3883 TIMING: 484320 CPU: 1465.27, 0.00293799/step Wall: 1465.27, 0.00293799/step, 0.0127966 hours remaining, 208.113281 MB of memory in use. ENERGY: 484320 710.5335 2018.4412 1940.0202 118.9601 -206331.0040 17989.6802 111.2013 0.0000 34199.9583 -149242.2093 298.6767 -183442.1676 -149140.7971 298.0816 75.0006 97.9588 556665.2994 59.8676 59.5513 PRESSURE: 484360 -27.365 153.562 -130.126 181.144 -96.9922 144.244 9.02617 78.1737 -279.426 GPRESSURE: 484360 41.6663 212.444 -156.042 61.1089 -125.671 217.554 56.3473 1.40514 -216.92 PRESSAVG: 484360 73.3195 33.1204 -248.502 62.4985 -62.8951 62.1041 -109.292 7.0098 -48.3192 GPRESSAVG: 484360 77.18 43.9841 -253.783 66.8479 -71.1206 65.3536 -104.598 -0.256719 -44.4101 TIMING: 484360 CPU: 1465.38, 0.0028898/step Wall: 1465.38, 0.00288979/step, 0.0125546 hours remaining, 208.113281 MB of memory in use. ENERGY: 484360 734.8041 2034.7087 1943.5187 112.2296 -206228.9234 17754.8601 115.4414 0.0000 34271.2584 -149262.1025 299.2994 -183533.3609 -149161.5015 299.8297 -134.5944 -100.3083 556905.0382 -12.6316 -12.7836 LDB: ============= START OF LOAD BALANCING ============== 1468.85 LDB: Largest compute 4820 load 0.028732 is 24.4% of average load 0.117965 LDB: Average compute 0.001720 is 1.5% of average load 0.117965 LDB: TIME 1468.85 LOAD: AVG 0.117965 MAX 0.161503 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 208.113 MB LDB: TIME 1468.85 LOAD: AVG 0.117965 MAX 0.161503 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: TIME 1468.85 LOAD: AVG 0.117965 MAX 0.161503 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1468.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1468.86 PRESSURE: 484400 181.138 -206.815 -230.834 -189.929 -320.853 34.4304 -90.0582 14.1926 -145.879 GPRESSURE: 484400 211.65 -182.168 -191.31 -101.912 -272.86 -20.3244 -147.159 63.6666 -123.362 PRESSAVG: 484400 226.316 69.3093 -164.855 91.4787 -129.319 150.332 -33.1776 108.96 -17.7853 GPRESSAVG: 484400 217.793 62.7859 -159.465 90.7662 -122.634 162.125 -45.5285 110.102 -16.1183 TIMING: 484400 CPU: 1465.51, 0.00306521/step Wall: 1465.51, 0.00306521/step, 0.0132826 hours remaining, 207.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 484400 680.8502 2075.5265 2001.4810 112.4420 -206121.6656 17636.3374 118.4221 0.0000 34289.2113 -149207.3950 299.4562 -183496.6063 -149103.7742 298.3510 -95.1980 -61.5242 556322.7725 26.4037 26.3471 PRESSURE: 484440 32.0556 -40.129 -32.9924 -47.1806 -203.016 86.2225 62.0246 117.339 -204.819 GPRESSURE: 484440 72.7858 -35.3939 -147.834 -66.8826 -169.069 84.7642 19.6697 156.06 -168.307 PRESSAVG: 484440 164.064 -42.1596 -189.293 -43.7206 -168.101 62.6557 -67.4913 82.9748 -42.2658 GPRESSAVG: 484440 169.977 -48.9538 -191.566 -38.9476 -173.772 53.4979 -61.6772 82.3607 -42.7017 TIMING: 484440 CPU: 1465.62, 0.00287733/step Wall: 1465.62, 0.00287734/step, 0.0124365 hours remaining, 207.984375 MB of memory in use. ENERGY: 484440 746.7429 2012.2479 1993.6836 109.6233 -206208.5677 17888.3953 116.2492 0.0000 34084.4406 -149257.1849 297.6679 -183341.6256 -149166.3876 299.1442 -125.2600 -88.1967 556910.2560 -15.4342 -15.4990 PRESSURE: 484480 115.797 -253.625 -28.1629 -256.551 -62.6405 134.918 -80.0357 145.01 -172.83 GPRESSURE: 484480 139.512 -142.812 39.9757 -226.973 -23.9848 75.3154 -71.8554 224.232 -129.054 PRESSAVG: 484480 221.627 -100.83 -90.3345 -102.543 -18.4445 66.137 -63.147 73.4506 -59.7158 GPRESSAVG: 484480 214.361 -97.7673 -83.9719 -111.526 -16.8875 69.252 -60.0377 80.1402 -53.2904 TIMING: 484480 CPU: 1465.74, 0.00288441/step Wall: 1465.74, 0.00288441/step, 0.012435 hours remaining, 207.984375 MB of memory in use. ENERGY: 484480 744.4905 2001.1855 2001.7159 109.5917 -206265.0729 17762.7706 113.5271 0.0000 34339.5809 -149192.2108 299.8961 -183531.7917 -149090.2288 298.8825 -39.8912 -4.5087 556417.1160 47.8223 48.0610 PRESSURE: 484520 43.5 49.1048 237.652 49.3708 -220.049 -168.717 5.65796 -46.0689 -11.9517 GPRESSURE: 484520 51.332 -13.0059 316.098 12.153 -204.06 -146.514 -29.575 -65.8455 62.1362 PRESSAVG: 484520 49.9135 -58.0933 156.247 -47.8996 -61.5023 -86.4488 -4.61484 -16.5118 -161.973 GPRESSAVG: 484520 49.6092 -48.7249 158.897 -42.8246 -57.2082 -88.3521 -8.96814 -14.204 -166.079 TIMING: 484520 CPU: 1465.85, 0.00287978/step Wall: 1465.85, 0.00287979/step, 0.0123831 hours remaining, 207.984375 MB of memory in use. ENERGY: 484520 732.3744 2049.0660 1977.7066 109.5096 -206440.5227 18098.9705 118.1986 0.0000 34149.4955 -149205.2015 298.2360 -183354.6970 -149106.1526 299.4803 -62.8336 -30.1973 557605.1634 -57.8538 -57.8926 PRESSURE: 484560 -40.0437 237.693 260.397 214.943 44.9987 -92.6165 46.1463 3.44385 -79.0995 GPRESSURE: 484560 47.48 217.534 315.46 154.772 23.6964 -82.9852 38.5931 -3.6526 -30.4801 PRESSAVG: 484560 -96.7005 -9.08606 281.882 -23.719 37.7737 -144.102 49.6391 -30.6852 2.88291 GPRESSAVG: 484560 -98.9398 -20.5134 280.584 -27.2042 33.5179 -140.569 47.5016 -43.0662 10.8499 TIMING: 484560 CPU: 1465.97, 0.00285726/step Wall: 1465.97, 0.00285726/step, 0.0122545 hours remaining, 207.984375 MB of memory in use. ENERGY: 484560 723.8561 2056.9646 1977.1549 116.3872 -206071.0526 17829.1995 116.2417 0.0000 34053.0946 -149198.1540 297.3941 -183251.2485 -149099.2173 298.7372 -24.7148 13.5655 557106.8095 -18.6813 -18.1907 PRESSURE: 484600 106.429 -32.2006 94.0536 -11.954 -18.073 -138.067 39.1437 -70.7523 177.747 GPRESSURE: 484600 188.737 -7.04135 120.3 -12.6956 24.1253 -55.7803 -29.3322 -68.7862 183.757 PRESSAVG: 484600 41.4145 58.4663 153.94 52.8819 -31.716 -72.3551 22.8788 19.4119 2.49132 GPRESSAVG: 484600 44.9103 65.6857 145.292 51.7623 -29.6264 -72.8124 27.048 29.7633 -1.84849 TIMING: 484600 CPU: 1466.08, 0.00292033/step Wall: 1466.08, 0.00292034/step, 0.0124926 hours remaining, 207.984375 MB of memory in use. ENERGY: 484600 787.1837 2093.0195 1966.7785 115.6976 -206489.2991 18197.9680 103.8475 0.0000 34013.5922 -149211.2121 297.0492 -183224.8042 -149117.8748 297.9012 88.7012 132.2066 556099.5055 4.0633 4.4785 PRESSURE: 484640 156.452 160.916 18.2488 188.567 32.8315 226.736 46.1776 313.236 -24.6955 GPRESSURE: 484640 200.129 77.7997 44.1231 227.008 102.097 134.181 31.4696 275.724 -32.3456 PRESSAVG: 484640 -23.5477 43.2609 -20.5391 76.523 -3.10079 7.85762 -33.0619 57.7055 201.449 GPRESSAVG: 484640 -19.5828 35.9389 -18.7203 80.6768 -4.64777 12.891 -29.7113 51.6804 198.296 TIMING: 484640 CPU: 1466.2, 0.00288874/step Wall: 1466.2, 0.00288874/step, 0.0123253 hours remaining, 207.984375 MB of memory in use. ENERGY: 484640 696.0710 2034.6876 1977.1102 104.2054 -206184.4576 17856.4756 105.2539 0.0000 34251.6517 -149159.0023 299.1282 -183410.6540 -149060.5434 298.3237 54.8626 89.9600 557056.3539 58.2670 58.0218 PRESSURE: 484680 147.531 -71.9955 -92.9433 -47.4172 -239.886 -252.06 27.0917 -87.3813 95.4456 GPRESSURE: 484680 190.67 -26.4932 -81.8791 -88.5981 -173.335 -266.521 -44.5077 -128.797 92.8792 PRESSAVG: 484680 191.284 59.0833 -84.57 85.1233 -167.718 -45.5513 -10.6511 98.0293 27.4228 GPRESSAVG: 484680 196.254 61.6889 -90.4606 80.2269 -166.242 -60.3777 -13.4229 107.359 20.2588 TIMING: 484680 CPU: 1466.32, 0.00289947/step Wall: 1466.32, 0.00289947/step, 0.0123389 hours remaining, 207.984375 MB of memory in use. ENERGY: 484680 746.7607 2075.8558 1972.5502 124.3671 -206139.9730 17873.8991 120.9728 0.0000 34072.9266 -149152.6406 297.5673 -183225.5672 -149054.2107 297.9432 1.0305 36.7382 556805.3938 16.9962 16.7569 PRESSURE: 484720 40.8789 171.55 -73.5175 176.035 125.968 -215.006 36.2928 -100.954 -96.6003 GPRESSURE: 484720 22.407 207.512 -20.6904 192.335 205.814 -265.467 1.83303 -42.2794 -48.4494 PRESSAVG: 484720 120.247 121.091 -60.7241 131.269 -60.0852 -249.447 66.8747 -107.561 89.2561 GPRESSAVG: 484720 114.657 125.598 -43.4249 125.703 -61.1151 -239.056 76.6323 -112.341 95.6448 TIMING: 484720 CPU: 1466.43, 0.00291711/step Wall: 1466.43, 0.00291711/step, 0.0123815 hours remaining, 207.984375 MB of memory in use. ENERGY: 484720 717.0778 2155.5333 1959.8457 113.7452 -206328.7496 17738.9142 115.8698 0.0000 34350.6680 -149177.0955 299.9929 -183527.7635 -149086.2145 299.3048 23.4155 59.9239 556633.9407 49.8059 49.7288 PRESSURE: 484760 -68.866 103.584 -261.273 82.1078 -64.3715 20.7973 -116.805 19.9766 -183.702 GPRESSURE: 484760 7.18674 189.374 -254.78 47.0224 -26.1166 15.6079 -222.645 44.3429 -193.344 PRESSAVG: 484760 25.2583 99.007 -155.136 93.6501 -73.6373 -48.8374 -29.2977 16.5757 -18.0499 GPRESSAVG: 484760 24.8154 100.358 -153.753 104.948 -75.8603 -51.9357 -47.8251 15.8799 -16.6373 TIMING: 484760 CPU: 1466.55, 0.00288094/step Wall: 1466.55, 0.00288094/step, 0.012196 hours remaining, 207.984375 MB of memory in use. ENERGY: 484760 724.2658 2036.3475 1997.6107 103.8533 -206311.1514 17856.5118 127.0064 0.0000 34204.1370 -149261.4188 298.7132 -183465.5558 -149161.9794 299.0924 -105.6464 -70.7580 557172.1192 -22.1430 -22.5607 PRESSURE: 484800 119.192 103.778 -125.392 44.004 -21.7586 6.87409 -75.9707 -56.2904 -312.275 GPRESSURE: 484800 145.175 25.7275 -162.898 154.846 12.716 6.38367 -84.6164 -26.333 -276.108 PRESSAVG: 484800 89.814 114.761 -185.829 80.7771 22.507 14.6514 -74.9776 -23.4814 -178.285 GPRESSAVG: 484800 94.3135 105.426 -193.302 78.0606 20.4351 13.5888 -67.0638 -15.813 -181.237 TIMING: 484800 CPU: 1466.66, 0.0028705/step Wall: 1466.66, 0.0028705/step, 0.0121199 hours remaining, 207.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 484800 737.0546 2103.3350 1983.2280 138.8650 -206331.9872 17825.5057 114.3662 0.0000 34153.6235 -149276.0093 298.2721 -183429.6328 -149178.1914 297.8311 -71.6141 -39.4055 555773.7372 -21.9880 -22.1627 PRESSURE: 484840 28.6092 81.246 -40.983 22.8605 96.629 -13.5347 16.1615 -115.309 -68.3726 GPRESSURE: 484840 69.2412 103.272 4.11589 5.79202 178.317 -28.3848 -49.8907 -113.536 -92.243 PRESSAVG: 484840 87.9652 81.8444 -269.077 11.4259 150.142 -32.924 -217.63 -132.962 -98.5502 GPRESSAVG: 484840 91.2643 92.0596 -272.398 2.05113 151.002 -36.109 -224.755 -140.408 -103.161 TIMING: 484840 CPU: 1466.78, 0.00288413/step Wall: 1466.78, 0.00288413/step, 0.0121454 hours remaining, 207.984375 MB of memory in use. ENERGY: 484840 702.4948 2099.8684 1975.4266 109.3403 -206234.5268 17786.8372 110.5604 0.0000 34124.0506 -149325.9485 298.0138 -183449.9990 -149232.8711 298.2820 18.9552 51.7717 556176.5117 46.5190 46.3685 PRESSURE: 484880 -151.673 -129.609 -31.58 -199.654 135.024 203.485 19.1521 96.8695 113.477 GPRESSURE: 484880 -131.481 -70.3038 -27.4049 -161.504 115.965 236.159 81.2598 52.7221 215.585 PRESSAVG: 484880 80.4739 -19.953 -39.9784 -83.5302 -56.7238 57.6777 12.9244 -29.5966 -2.3334 GPRESSAVG: 484880 70.4393 -26.4062 -36.5117 -72.4193 -48.5654 59.599 17.917 -19.027 -0.336503 TIMING: 484880 CPU: 1466.89, 0.00289719/step Wall: 1466.89, 0.00289719/step, 0.0121682 hours remaining, 207.984375 MB of memory in use. ENERGY: 484880 719.6517 2064.5643 1974.3549 129.5161 -206247.8892 17841.3354 113.4204 0.0000 34147.4125 -149257.6340 298.2178 -183405.0465 -149158.4625 298.1312 32.2760 66.6895 555573.3641 7.1389 7.1791 PRESSURE: 484920 -133.026 -33.0592 -167.668 -167.307 -24.3105 19.778 -116.943 -4.86202 -253.386 GPRESSURE: 484920 -72.9826 -24.4952 -99.2016 -123.76 15.0725 -51.2617 -152.828 77.9149 -255.297 PRESSAVG: 484920 -7.87268 106.404 -49.6857 0.107818 76.666 110.829 -2.62863 42.292 -61.504 GPRESSAVG: 484920 -5.59933 110.376 -52.0155 4.36403 70.99 116.335 -2.51755 37.4532 -57.2951 TIMING: 484920 CPU: 1467.01, 0.00290839/step Wall: 1467.01, 0.00290839/step, 0.0121829 hours remaining, 207.984375 MB of memory in use. ENERGY: 484920 760.1025 2105.7141 1967.0936 118.6107 -206274.3561 17712.2822 119.7579 0.0000 34268.8781 -149221.9170 299.2786 -183490.7951 -149131.2371 298.6451 -136.9075 -104.4023 556279.3826 2.4298 2.6985 PRESSURE: 484960 119.632 199.736 -101.638 74.3578 -93.5138 -38.3661 -97.1472 -32.8686 -163.414 GPRESSURE: 484960 65.3651 141.026 -73.8964 179.364 -47.917 0.743551 -98.9897 -37.6122 -52.3718 PRESSAVG: 484960 106.35 72.4443 -63.1168 -64.6585 44.3259 18.1107 -24.1068 6.58782 -93.1774 GPRESSAVG: 484960 105.189 67.7337 -61.2738 -64.8936 43.7018 16.8111 -27.2463 -5.81542 -91.23 TIMING: 484960 CPU: 1467.13, 0.00291026/step Wall: 1467.13, 0.00291026/step, 0.0121584 hours remaining, 207.984375 MB of memory in use. ENERGY: 484960 706.6050 2074.6182 1978.5236 124.6463 -205893.8885 17602.1712 113.8403 0.0000 34006.0817 -149287.4022 296.9836 -183293.4839 -149194.3505 298.1812 -45.7653 -11.6412 555978.0743 19.1662 19.2203 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 485000 WRITING COORDINATES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 485000 -90.385 -45.5011 101.265 -120.825 -108.014 -150.006 81.9611 -160.925 21.9753 GPRESSURE: 485000 -24.8964 -62.6998 39.2537 14.4952 -86.5021 -171.543 33.0844 -129.602 45.0608 PRESSAVG: 485000 -45.9351 122.222 43.8759 27.259 137.21 -54.9416 40.2247 -52.8193 -84.541 GPRESSAVG: 485000 -41.8965 126.325 33.0772 27.8362 140.473 -63.3882 45.8305 -41.4333 -91.4271 TIMING: 485000 CPU: 1467.28, 0.00389728/step Wall: 1467.28, 0.00389728/step, 0.0162387 hours remaining, 207.984375 MB of memory in use. ENERGY: 485000 734.9036 2104.8752 1989.9048 112.7958 -206351.5274 17743.7286 113.9308 0.0000 34202.0575 -149349.3310 298.6951 -183551.3886 -149257.3718 298.1405 -58.8080 -22.1126 555946.5301 2.2448 2.3832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 PRESSURE: 485040 93.9886 -55.0996 183.953 -45.1588 45.3082 234.219 129.534 138.829 108.744 GPRESSURE: 485040 139.823 -52.3757 115.529 -67.7482 70.4821 301.347 193.642 82.821 139.71 PRESSAVG: 485040 68.5561 -33.8808 20.2335 -67.2632 -121.12 51.6576 -47.4817 0.765372 80.9547 GPRESSAVG: 485040 67.7118 -34.7823 32.6326 -78.6913 -123.796 63.0465 -49.6363 0.712374 85.1969 TIMING: 485040 CPU: 1467.4, 0.00297155/step Wall: 1467.4, 0.00297154/step, 0.0123484 hours remaining, 207.984375 MB of memory in use. ENERGY: 485040 740.0045 2083.1350 1969.5479 103.5139 -206668.8273 18110.0850 119.3922 0.0000 34161.6979 -149381.4508 298.3426 -183543.1487 -149277.3375 298.8117 82.6803 116.6716 555616.2235 9.4636 9.7042 PRESSURE: 485080 -228.605 35.3568 -133.746 -6.90496 211.716 234.316 -85.3786 93.2688 -120.79 GPRESSURE: 485080 -108.533 61.9564 -120.345 -20.5917 193.905 211.576 -171.067 77.7271 -121.561 PRESSAVG: 485080 -26.011 -23.3581 -53.0113 -26.1573 149.135 260.12 -55.7345 138.191 13.1491 GPRESSAVG: 485080 -20.421 -16.4014 -51.8628 -27.7334 146.797 256.218 -62.0325 138.685 9.48424 TIMING: 485080 CPU: 1467.52, 0.00292476/step Wall: 1467.52, 0.00292477/step, 0.0121215 hours remaining, 207.984375 MB of memory in use. ENERGY: 485080 735.6736 2090.7970 1953.2627 123.3498 -206597.0692 17904.6554 115.8093 0.0000 34311.4564 -149362.0650 299.6505 -183673.5214 -149269.1220 298.3791 -45.8930 -12.0630 555559.7425 45.4243 45.2869 PRESSURE: 485120 -48.1976 117.065 -21.0354 33.6732 -190.478 121.045 91.3706 -53.2572 -269.213 GPRESSURE: 485120 -37.6218 -1.23469 -76.0957 47.1663 -196.875 22.775 153.883 -25.4131 -171.566 PRESSAVG: 485120 95.1575 -7.52832 -87.7981 -79.5528 -33.3376 203.932 -9.72569 27.092 -30.6778 GPRESSAVG: 485120 92.2335 -12.683 -89.9554 -79.5226 -29.8514 201.234 -7.34257 23.5303 -30.0939 TIMING: 485120 CPU: 1467.63, 0.00291165/step Wall: 1467.63, 0.00291165/step, 0.0120348 hours remaining, 207.984375 MB of memory in use. ENERGY: 485120 727.9779 2139.3560 1988.0703 119.0773 -206156.8412 17575.6310 114.9330 0.0000 34288.2295 -149203.5663 299.4476 -183491.7958 -149106.6736 299.5349 -169.2961 -135.3544 556046.3755 10.3807 10.7627 PRESSURE: 485160 122.722 112.151 28.7216 -24.0831 -272.31 99.019 159.865 -52.1618 85.4191 GPRESSURE: 485160 140.057 57.0586 -21.5997 -55.8605 -236.813 118.787 181.655 -61.9331 131.624 PRESSAVG: 485160 89.3185 53.6488 -65.2337 -41.9913 -119.992 146.588 60.5131 -20.3604 124.996 GPRESSAVG: 485160 89.5932 45.4981 -62.3375 -38.6503 -123.333 160.826 60.5785 -25.2858 128.73 TIMING: 485160 CPU: 1467.75, 0.00287148/step Wall: 1467.75, 0.00287148/step, 0.0118369 hours remaining, 207.984375 MB of memory in use. ENERGY: 485160 743.3349 2075.5581 1992.0379 106.7264 -206298.2046 17787.0863 124.4875 0.0000 34199.7909 -149269.1825 298.6753 -183468.9734 -149172.0257 299.1225 -21.3896 11.6227 555812.9015 31.4408 31.6634 PRESSURE: 485200 -181.246 94.9246 -81.8493 -58.2711 -93.0368 -76.4056 19.3088 -157.878 -202.945 GPRESSURE: 485200 -186.571 47.0056 -94.1263 -93.5838 -20.9976 -55.0702 66.882 -157.919 -149.506 PRESSAVG: 485200 68.9581 110.051 -59.4609 -46.7922 -58.6296 22.9053 75.342 -98.9722 -49.8098 GPRESSAVG: 485200 67.0919 116.545 -55.5222 -45.1277 -57.5472 21.03 82.662 -93.6489 -48.9845 TIMING: 485200 CPU: 1467.86, 0.00289359/step Wall: 1467.86, 0.00289359/step, 0.0118959 hours remaining, 207.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 485200 716.7815 2115.7468 1975.2099 113.0716 -205938.3231 17353.8538 115.1520 0.0000 34314.0459 -149234.4616 299.6731 -183548.5075 -149140.1999 298.1871 -159.0761 -119.0248 556298.5595 -13.1604 -13.1466 PRESSURE: 485240 -322.992 281.184 26.7409 154.382 -332.024 -40.6674 53.4879 35.1997 -258.607 GPRESSURE: 485240 -285.487 259.044 16.0647 164.174 -311.302 -20.8264 107.947 -1.13663 -226.814 PRESSAVG: 485240 -170.712 64.4068 -86.4412 -76.5471 81.0077 -92.6989 -32.4483 -89.8357 28.2899 GPRESSAVG: 485240 -176.45 58.3633 -86.9025 -79.2961 82.679 -104.041 -30.7105 -94.4856 32.3057 TIMING: 485240 CPU: 1467.98, 0.00291355/step Wall: 1467.98, 0.00291355/step, 0.0119455 hours remaining, 207.984375 MB of memory in use. ENERGY: 485240 766.6391 2077.9091 1969.2316 118.2077 -205857.9005 17390.9983 102.9304 0.0000 34145.0266 -149286.9577 298.1970 -183431.9843 -149198.6963 299.0257 -304.5410 -274.5341 556663.5248 -20.4716 -20.4883 PRESSURE: 485280 -131.672 284.788 140.985 214.595 137.31 -314.908 63.2438 -82.8076 -89.1583 GPRESSURE: 485280 1.03001 309.797 122.847 286.877 124.125 -220.139 26.7655 -65.4214 -110.924 PRESSAVG: 485280 -48.9773 190.499 21.0812 89.2793 -67.416 -177.206 -15.1076 -15.1776 -35.5446 GPRESSAVG: 485280 -44.2322 201.718 18.5807 92.5676 -65.5787 -180.665 -21.8191 -5.39747 -42.6969 TIMING: 485280 CPU: 1468.1, 0.00288687/step Wall: 1468.1, 0.00288687/step, 0.0118041 hours remaining, 207.984375 MB of memory in use. ENERGY: 485280 728.4625 2138.9660 1970.3743 114.2587 -206084.8192 17689.3622 113.8155 0.0000 34109.9720 -149219.6080 297.8909 -183329.5800 -149123.8494 299.2758 -27.8403 4.7438 556214.7610 -50.6460 -50.8359 PRESSURE: 485320 -153.475 -27.5506 235.89 -19.3997 -32.0444 -57.6228 179.743 202.468 28.1149 GPRESSURE: 485320 -64.7461 -40.7752 289.625 96.2758 -58.3874 -98.6564 192.258 120.039 65.7199 PRESSAVG: 485320 -12.4109 83.8418 -17.9833 62.4988 0.496136 -220.134 -93.1448 38.3095 66.3858 GPRESSAVG: 485320 -8.02306 78.0734 -25.7572 57.4532 -9.44795 -217.244 -84.1373 33.4367 70.5648 TIMING: 485320 CPU: 1468.21, 0.00288817/step Wall: 1468.21, 0.00288817/step, 0.0117773 hours remaining, 207.984375 MB of memory in use. ENERGY: 485320 721.7289 2116.4794 1973.3326 121.0277 -206342.3119 17703.4641 114.1860 0.0000 34346.1571 -149245.9361 299.9535 -183592.0932 -149152.9897 299.5606 -52.4682 -19.1379 555413.1258 18.1570 17.6979 PRESSURE: 485360 -108.086 88.3689 160.233 188.033 22.4474 -27.6977 85.7834 144.834 -105.578 GPRESSURE: 485360 -91.2029 95.3415 184.256 245.251 23.5462 -34.3026 83.3654 172.957 -18.496 PRESSAVG: 485360 -73.5366 101.149 169.842 148.153 -9.62804 -9.78472 109.955 218.129 5.83693 GPRESSAVG: 485360 -80.1105 99.5981 164.041 151.486 -4.91622 -11.6373 106.125 216.896 6.07729 TIMING: 485360 CPU: 1468.33, 0.00292697/step Wall: 1468.33, 0.00292697/step, 0.011903 hours remaining, 207.984375 MB of memory in use. ENERGY: 485360 742.5637 2076.4465 1971.1487 121.0571 -206389.7244 17954.1051 126.6681 0.0000 34128.8000 -149268.9352 298.0553 -183397.7352 -149158.1965 299.3324 -63.7386 -28.7176 555829.0877 -25.7759 -26.3165 PRESSURE: 485400 -229.393 -86.1294 175.822 19.0064 65.9535 114.395 111.564 93.6042 -34.1766 GPRESSURE: 485400 -188.242 -78.4079 150.089 27.5146 131.997 152.851 137.707 7.63411 -38.3284 PRESSAVG: 485400 -46.747 -11.5 116.084 105.195 109.139 22.2687 32.6423 88.4167 -98.5652 GPRESSAVG: 485400 -38.4416 -10.442 127.652 100.971 105.168 21.2178 30.0651 89.1966 -101.648 TIMING: 485400 CPU: 1468.45, 0.00288997/step Wall: 1468.45, 0.00288997/step, 0.0117204 hours remaining, 207.984375 MB of memory in use. ENERGY: 485400 747.6947 2094.2649 1979.2687 110.0288 -206229.7082 17858.3713 121.0708 0.0000 33993.7643 -149325.2448 296.8760 -183319.0091 -149227.5286 298.5824 -65.8722 -31.5245 555488.7276 -12.0578 -11.6404 PRESSURE: 485440 17.5419 183.852 -203.613 220.031 -1.71479 121.101 -160.871 44.015 -52.78 GPRESSURE: 485440 77.6936 172.003 -183.135 258.178 -14.7578 30.1194 -119.219 127.86 -11.4273 PRESSAVG: 485440 -16.3951 -30.1997 -54.4149 42.1841 -6.11101 139.848 -58.2653 65.6296 -19.3804 GPRESSAVG: 485440 -20.5659 -43.1222 -56.8679 46.5014 -3.11411 152.076 -58.7711 64.4416 -18.3755 TIMING: 485440 CPU: 1468.56, 0.00290786/step Wall: 1468.56, 0.00290786/step, 0.0117607 hours remaining, 207.984375 MB of memory in use. ENERGY: 485440 737.4029 2067.4378 1964.1180 100.8766 -206598.2011 18033.0182 106.3772 0.0000 34235.6983 -149353.2722 298.9889 -183588.9705 -149262.1539 297.8122 -12.3176 17.1695 554987.7308 -13.9622 -14.0185 PRESSURE: 485480 -137.956 -22.1885 -49.8888 -64.5752 -116.014 -26.9432 124.401 -29.661 3.15225 GPRESSURE: 485480 -109.138 -2.94136 -65.2263 -92.6377 -66.5401 76.905 175.233 -42.3035 19.7695 PRESSAVG: 485480 75.8924 41.3036 -210.552 37.8478 -54.8653 84.5163 -94.5133 54.2417 -13.9411 GPRESSAVG: 485480 77.3251 54.2415 -209.387 41.4813 -54.6997 80.8702 -85.5359 52.8018 -16.2327 TIMING: 485480 CPU: 1468.68, 0.00289497/step Wall: 1468.68, 0.00289497/step, 0.0116764 hours remaining, 207.984375 MB of memory in use. ENERGY: 485480 754.5405 2095.7169 1968.8917 120.8416 -206318.4438 17843.0443 108.8860 0.0000 34096.9704 -149329.5525 297.7773 -183426.5229 -149233.6162 297.8012 -83.6061 -51.9695 555936.1074 2.3620 2.1309 PRESSURE: 485520 -38.1409 -3.17488 -75.5429 -110.365 -293.787 -37.1933 20.1053 -83.9751 -63.9974 GPRESSURE: 485520 -37.1365 54.2859 -16.897 -33.2741 -225.373 -34.3192 -79.8426 -132.425 -42.1651 PRESSAVG: 485520 -39.0314 -39.2873 -44.5912 -124.322 6.58609 -40.2308 95.2902 -74.3329 -55.4577 GPRESSAVG: 485520 -44.2876 -41.2124 -51.2567 -120.817 12.0936 -42.0157 91.724 -75.539 -57.4993 TIMING: 485520 CPU: 1468.79, 0.00289857/step Wall: 1468.79, 0.00289857/step, 0.0116587 hours remaining, 207.984375 MB of memory in use. ENERGY: 485520 772.1076 2078.7116 1996.5170 108.8174 -206428.8679 17725.8732 98.7278 0.0000 34396.5400 -149251.5733 300.3935 -183648.1133 -149150.9266 297.8560 -131.9753 -101.5581 556906.9490 -29.3010 -29.8978 PRESSURE: 485560 142.508 -19.0334 1.1938 -60.3466 -136.099 61.1399 31.3577 19.409 -35.7338 GPRESSURE: 485560 175.795 -69.8397 -1.3724 -52.7253 -80.8865 55.7847 -23.8236 -5.34855 -39.1502 PRESSAVG: 485560 71.0472 100.728 -4.5671 19.8449 -86.1261 49.1995 64.6755 3.10388 -18.8396 GPRESSAVG: 485560 71.3998 114.716 0.163621 21.1403 -89.8391 48.4247 63.4996 0.409467 -16.059 TIMING: 485560 CPU: 1468.91, 0.00292148/step Wall: 1468.91, 0.00292148/step, 0.0117184 hours remaining, 207.984375 MB of memory in use. ENERGY: 485560 730.6692 2098.2187 2007.9466 100.8051 -206321.9353 17780.8614 113.3342 0.0000 34235.0208 -149255.0794 298.9830 -183490.1002 -149159.5558 299.6463 -9.7748 18.5861 556410.1770 -11.3062 -11.4994 PRESSURE: 485600 -32.4165 -82.4864 -58.8635 -6.51862 346.927 -82.2579 -80.5626 -103.575 305.552 GPRESSURE: 485600 42.5855 -91.0444 -31.9217 -7.8183 359.79 -126.725 -80.836 -98.4893 323.913 PRESSAVG: 485600 -1.69058 -102.985 -25.4718 -86.6051 -59.6308 -12.8264 -30.6031 -37.5521 134.698 GPRESSAVG: 485600 -7.54289 -106.606 -33.1176 -94.4638 -55.012 -9.49314 -26.8382 -38.452 135.435 TIMING: 485600 CPU: 1469.03, 0.00291003/step Wall: 1469.03, 0.00291003/step, 0.0116401 hours remaining, 207.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 485600 709.7668 2040.4692 2017.8321 108.1360 -206728.1769 18178.7629 108.0750 0.0000 34263.1038 -149302.0312 299.2282 -183565.1349 -149208.0978 299.5494 206.6877 242.0961 555858.2323 24.4589 24.2933 PRESSURE: 485640 36.5562 10.4468 -220.015 76.5201 417.75 -198.361 -238.523 -197.009 -56.0976 GPRESSURE: 485640 72.0288 1.92301 -278.618 62.8157 418.465 -171.571 -167.738 -159.261 1.52742 PRESSAVG: 485640 -20.0907 0.619106 -53.0174 82.3012 156.697 -48.0504 -57.7284 -51.5139 37.1841 GPRESSAVG: 485640 -18.2603 -5.56167 -50.8179 77.6478 160.171 -43.4313 -64.7736 -51.6079 31.5264 TIMING: 485640 CPU: 1469.14, 0.00290685/step Wall: 1469.14, 0.00290685/step, 0.0115951 hours remaining, 207.984375 MB of memory in use. ENERGY: 485640 729.3873 2070.4123 1952.0100 114.7715 -206588.3939 18092.5089 113.8139 0.0000 34278.6257 -149236.8643 299.3638 -183515.4900 -149138.7711 297.8615 132.7362 164.0071 556154.2213 57.9301 57.8125 PRESSURE: 485680 101.394 108.503 -9.94877 154.805 0.0165107 84.4613 -40.2016 119.86 77.9776 GPRESSURE: 485680 111.488 98.5658 -57.6534 189.594 58.6859 70.0445 -94.7724 194.685 114.098 PRESSAVG: 485680 35.3166 -11.6728 -6.09191 46.1998 89.0234 -26.0904 -30.9418 -8.79148 -202.009 GPRESSAVG: 485680 36.1427 -13.052 -2.68745 44.9659 83.571 -38.9072 -31.773 0.381717 -197.406 TIMING: 485680 CPU: 1469.26, 0.00287994/step Wall: 1469.26, 0.00287994/step, 0.0114558 hours remaining, 207.984375 MB of memory in use. ENERGY: 485680 678.7804 2059.3268 1959.3841 106.2716 -206178.8972 17845.6668 108.9362 0.0000 34142.1160 -149278.4153 298.1716 -183420.5312 -149178.8094 298.0447 59.7960 94.7573 556636.5618 -25.8897 -25.8974 PRESSURE: 485720 116.495 117.342 26.1027 98.8221 -8.73019 -34.4709 -37.2778 -18.243 -113.633 GPRESSURE: 485720 154.401 116.871 -29.581 79.3892 4.51578 19.926 -13.7833 -67.0575 -64.7219 PRESSAVG: 485720 -36.749 -42.8978 -91.6656 -33.1507 91.6897 -33.5697 -139.07 10.9005 -22.0161 GPRESSAVG: 485720 -30.1848 -46.0569 -83.5207 -26.9242 84.8666 -30.9106 -141.642 8.82023 -22.0208 TIMING: 485720 CPU: 1469.37, 0.00290595/step Wall: 1469.37, 0.00290595/step, 0.0115269 hours remaining, 207.984375 MB of memory in use. ENERGY: 485720 691.2154 2139.6070 1979.5034 108.8721 -206407.2699 17849.9261 113.1934 0.0000 34178.7545 -149346.1981 298.4916 -183524.9525 -149247.6291 298.5700 -1.9558 31.3983 556236.6301 10.9749 10.8870 PRESSURE: 485760 -69.0454 -12.2929 8.39808 -100.791 -67.0136 20.2215 -52.2752 47.7547 34.9845 GPRESSURE: 485760 -85.1314 55.9586 -81.0653 -151.889 5.57127 87.5264 32.7131 -34.3441 69.5386 PRESSAVG: 485760 141.831 117.132 26.7673 60.1258 -137.923 -51.3649 -22.58 -46.4158 83.0172 GPRESSAVG: 485760 137.086 122.392 13.4633 54.9157 -132.099 -47.53 -7.28684 -41.19 82.6856 TIMING: 485760 CPU: 1469.49, 0.00294128/step Wall: 1469.49, 0.00294128/step, 0.0116344 hours remaining, 207.984375 MB of memory in use. ENERGY: 485760 749.3361 2015.0668 1958.4690 106.3073 -206197.6926 17876.7040 104.5042 0.0000 33937.9655 -149449.3397 296.3887 -183387.3052 -149349.1173 297.7470 -33.6915 -3.3405 556924.0244 28.9750 29.2241 PRESSURE: 485800 342.376 -0.886791 62.7468 -109.826 -116.473 -51.5627 -56.5793 46.8067 -74.6254 GPRESSURE: 485800 347.316 -9.10662 56.3035 -142.039 -76.2528 -36.0668 -135.293 74.2398 -17.6893 PRESSAVG: 485800 87.4616 67.9993 89.419 -27.5049 -29.9267 -80.4862 -12.0013 -7.24567 -62.3856 GPRESSAVG: 485800 84.6272 56.6028 96.4637 -16.7508 -29.4996 -76.345 -24.371 -14.939 -59.6815 TIMING: 485800 CPU: 1469.61, 0.00293598/step Wall: 1469.61, 0.00293598/step, 0.0115808 hours remaining, 207.984375 MB of memory in use. ENERGY: 485800 694.7355 2024.7135 1979.8733 111.3321 -206339.8840 17931.9715 107.2005 0.0000 34045.9149 -149444.1427 297.3314 -183490.0577 -149351.0416 296.9708 50.4257 84.4579 556198.1781 -1.6169 -1.5180 PRESSURE: 485840 -369.135 71.9639 152.353 -6.78177 -8.305 -76.7563 87.1481 96.2463 -409.638 GPRESSURE: 485840 -268.798 91.2589 109.867 24.7906 5.14924 -54.0988 76.3669 57.2264 -429.528 PRESSAVG: 485840 46.3422 52.7663 127.875 -38.6392 35.4844 -41.6244 35.1852 95.6523 -80.7969 GPRESSAVG: 485840 47.8888 60.2149 124.631 -51.8665 35.27 -44.2267 43.6879 95.7054 -82.4062 TIMING: 485840 CPU: 1469.73, 0.00295062/step Wall: 1469.73, 0.00295062/step, 0.0116058 hours remaining, 207.984375 MB of memory in use. ENERGY: 485840 708.5973 2048.7676 1973.7242 137.8659 -205963.4427 17456.5842 107.8381 0.0000 34178.3969 -149351.6685 298.4884 -183530.0653 -149248.5199 297.8945 -262.3591 -231.0587 557085.4674 0.3432 0.2509 PRESSURE: 485880 145.918 24.1655 247.161 -65.7306 96.8868 -47.4458 163.305 104.017 -43.9713 GPRESSURE: 485880 162.075 85.2494 291.21 -146.514 108.294 -125.772 193.5 125.562 28.3461 PRESSAVG: 485880 29.5775 173.279 77.195 77.5238 45.131 -106.546 7.46876 80.8557 -57.4598 GPRESSAVG: 485880 27.7995 169.341 81.2301 88.054 47.7602 -108.441 -1.99591 79.9532 -58.7623 TIMING: 485880 CPU: 1469.84, 0.00292264/step Wall: 1469.84, 0.00292265/step, 0.0114633 hours remaining, 207.984375 MB of memory in use. ENERGY: 485880 736.3420 2101.4962 1988.8475 107.1799 -206671.2122 18053.8982 108.1254 0.0000 34174.4448 -149400.8782 298.4539 -183575.3229 -149310.2797 298.6894 66.2779 99.5716 556172.0397 5.7496 5.5991 PRESSURE: 485920 -14.8625 220.379 28.9599 161.239 24.2947 -85.1447 -23.773 -82.6589 -155.565 GPRESSURE: 485920 28.8849 204.688 -10.372 193.682 17.8682 -55.1434 24.8283 -5.23232 -94.7014 PRESSAVG: 485920 -56.0837 191.944 77.2079 116.169 12.7946 -10.348 10.2997 58.0703 -138.728 GPRESSAVG: 485920 -53.2532 194.097 79.9342 111.103 8.57318 -10.8159 12.2851 64.1311 -137.74 TIMING: 485920 CPU: 1469.96, 0.00292517/step Wall: 1469.96, 0.00292517/step, 0.0114407 hours remaining, 207.984375 MB of memory in use. ENERGY: 485920 711.4640 2039.3217 1991.8813 109.9839 -206290.7493 17822.2843 116.2517 0.0000 34103.5285 -149396.0339 297.8346 -183499.5624 -149304.3434 298.1511 -48.7110 -15.9828 557484.3207 -60.6725 -60.8066 PRESSURE: 485960 -25.0149 -9.45933 15.3679 -69.6205 274.605 67.1733 -54.4868 8.14416 -16.7106 GPRESSURE: 485960 28.157 28.2675 40.4744 -72.5506 242.512 -12.9269 -119.648 48.3418 62.9754 PRESSAVG: 485960 -45.5216 40.0779 19.7527 -24.8766 161.181 56.3893 -43.4114 10.4752 -70.8919 GPRESSAVG: 485960 -46.1171 43.6527 29.6986 -23.9809 160.61 65.0833 -50.1877 4.75594 -70.7519 TIMING: 485960 CPU: 1470.08, 0.00287118/step Wall: 1470.08, 0.00287118/step, 0.0111976 hours remaining, 207.984375 MB of memory in use. ENERGY: 485960 695.7666 2104.4015 1970.8252 105.8238 -206462.7047 18007.7715 116.8816 0.0000 34075.0194 -149386.2151 297.5856 -183461.2344 -149301.1140 296.9478 77.6266 111.2148 556707.9916 14.9225 14.5802 PRESSURE: 486000 114.268 -204.305 241.379 -223.964 167.3 126.517 196.275 139.632 46.2949 GPRESSURE: 486000 141.883 -180.796 289.312 -148.851 196.23 97.2327 185.841 288.497 79.471 PRESSAVG: 486000 -12.96 -25.7905 84.7627 -51.0751 97.5275 90.3174 9.35988 64.6383 -47.4127 GPRESSAVG: 486000 -11.7605 -27.0524 76.8015 -58.833 93.9911 80.6529 7.76532 73.4137 -46.5298 TIMING: 486000 CPU: 1470.19, 0.00290719/step Wall: 1470.19, 0.00290719/step, 0.0113057 hours remaining, 207.984375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 486000 745.3342 2128.4575 1974.0611 108.0285 -206805.3920 18241.6000 123.3881 0.0000 34029.4915 -149455.0311 297.1880 -183484.5227 -149358.4073 297.7720 109.2876 139.1945 556246.2963 12.3849 11.9002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 486000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 486000 WRITING COORDINATES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 486000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 486040 -20.6827 35.9591 -129.247 31.9257 -117.82 298.114 -88.2442 290.439 46.5398 GPRESSURE: 486040 16.5251 -67.786 -83.4507 101.531 -71.4305 290.522 -110.965 335.25 55.9103 PRESSAVG: 486040 34.3094 -53.3163 94.8384 -76.02 70.41 154.691 103.823 160.108 -120.07 GPRESSAVG: 486040 38.5915 -49.241 83.3644 -68.9264 72.8048 160.787 115.72 145.777 -125.877 TIMING: 486040 CPU: 1470.36, 0.00426831/step Wall: 1470.36, 0.00426831/step, 0.0165516 hours remaining, 208.109375 MB of memory in use. ENERGY: 486040 723.2414 1987.5068 1953.1736 108.1406 -206318.3808 17758.4442 115.2362 0.0000 34210.9919 -149461.6461 298.7731 -183672.6380 -149363.1803 298.6419 -30.6542 0.3350 557752.6778 -5.1170 -4.8269 PRESSURE: 486080 -189.217 -59.8431 -12.0649 31.2663 -123.757 -47.4047 26.7603 -66.3962 -4.11223 GPRESSURE: 486080 -141.347 -9.88952 33.0436 40.1217 -84.9096 -82.1102 30.3533 -24.4208 8.99793 PRESSAVG: 486080 85.2656 -72.5513 -59.2213 -22.004 -26.6397 135.959 -21.4266 124.209 -81.4389 GPRESSAVG: 486080 78.1112 -73.1349 -50.9859 -26.5099 -23.4876 133.022 -22.1343 137.834 -77.6948 TIMING: 486080 CPU: 1470.48, 0.00292551/step Wall: 1470.48, 0.00292551/step, 0.011312 hours remaining, 208.109375 MB of memory in use. ENERGY: 486080 750.5599 2041.1743 1955.5926 115.2957 -206185.0224 17583.1399 111.9626 0.0000 34212.7967 -149414.5007 298.7889 -183627.2974 -149319.5514 298.1172 -105.6951 -72.4196 558194.9689 -7.6043 -7.6904 PRESSURE: 486120 -90.1793 -88.3868 -32.9928 23.6745 -259.674 13.3144 27.4972 -1.12918 -348.249 GPRESSURE: 486120 -63.2252 -101.9 -50.1205 54.8907 -254.596 12.5524 95.8594 57.3704 -289.297 PRESSAVG: 486120 58.9878 -55.8601 -34.8062 51.9168 -70.5129 -51.2049 18.0052 -64.9857 -7.74405 GPRESSAVG: 486120 60.6459 -59.4826 -38.8281 54.4871 -72.4399 -53.679 19.6798 -58.8712 -8.00281 TIMING: 486120 CPU: 1470.6, 0.00289875/step Wall: 1470.6, 0.00289875/step, 0.0111763 hours remaining, 208.109375 MB of memory in use. ENERGY: 486120 747.0953 2023.7275 1977.3292 112.9165 -206122.3388 17617.0696 116.9854 0.0000 34181.8692 -149345.3460 298.5188 -183527.2152 -149240.7781 298.3080 -232.7006 -202.3729 558650.8108 -6.4231 -6.5989 PRESSURE: 486160 254.057 3.00174 -81.5966 104.623 100.603 -130.899 -59.301 -103.325 234.623 GPRESSURE: 486160 281.702 -0.236366 -94.6059 97.0609 106.693 -171.552 -4.42206 -77.8641 288.508 PRESSAVG: 486160 -31.4507 -62.47 -156.942 41.4907 -47.4673 -90.2915 -97.0661 -99.3913 43.9477 GPRESSAVG: 486160 -28.364 -73.0035 -158.971 49.1201 -53.1118 -80.9074 -97.6602 -107.438 46.2351 TIMING: 486160 CPU: 1470.71, 0.00290483/step Wall: 1470.71, 0.00290483/step, 0.0111675 hours remaining, 208.109375 MB of memory in use. ENERGY: 486160 723.0770 2024.6836 1957.3035 111.3381 -206598.2373 18065.8010 122.5556 0.0000 34170.8674 -149422.6110 298.4227 -183593.4783 -149323.9577 297.8372 196.4277 225.6344 557761.6267 -11.6568 -11.7469 PRESSURE: 486200 162.863 -14.9162 54.4194 79.5067 -213.705 105.81 -17.4144 134.685 -95.2328 GPRESSURE: 486200 166.507 -93.7653 30.293 71.1721 -160.255 197.044 -0.625966 70.1835 -40.8566 PRESSAVG: 486200 44.3098 -43.5105 121.898 55.3796 80.2977 28.0984 90.3684 86.2702 -113.771 GPRESSAVG: 486200 40.8756 -23.7648 127.121 41.3857 85.693 17.4749 87.8642 91.1194 -115.525 TIMING: 486200 CPU: 1470.83, 0.00291667/step Wall: 1470.83, 0.00291667/step, 0.0111806 hours remaining, 208.109375 MB of memory in use. ENERGY: 486200 710.4553 2101.3388 1941.1172 103.8776 -206303.2186 17977.0167 126.4183 0.0000 33894.9367 -149448.0579 296.0129 -183342.9946 -149350.8567 297.9630 -48.6915 -11.5348 558352.7552 3.6122 3.6811 PRESSURE: 486240 -351.031 -73.4108 130.131 -0.911246 -50.0284 -96.9834 45.9517 -129.118 -217.521 GPRESSURE: 486240 -325.499 -31.4053 36.6972 -53.7084 -13.1682 -116.278 82.1498 -73.0355 -175.336 PRESSAVG: 486240 -55.7236 -53.7634 82.1269 27.8276 54.734 65.2672 5.53789 48.2216 6.50838 GPRESSAVG: 486240 -54.6092 -70.918 71.5927 38.5104 52.2385 65.3461 11.8078 42.0806 6.81276 TIMING: 486240 CPU: 1470.95, 0.00295876/step Wall: 1470.95, 0.00295876/step, 0.0113091 hours remaining, 208.109375 MB of memory in use. ENERGY: 486240 747.7164 2017.8030 1970.1567 117.0959 -206186.7943 17646.5276 119.5706 0.0000 34191.0746 -149376.8494 298.5992 -183567.9240 -149282.7440 298.4901 -206.1933 -171.3343 557707.7577 1.8396 1.4807 PRESSURE: 486280 -64.5273 -63.6292 117.599 -95.2048 82.8983 65.9055 31.3048 -21.538 -204.753 GPRESSURE: 486280 -76.8326 -4.24164 131.613 -180.484 163.922 116.328 121.581 34.7104 -181.773 PRESSAVG: 486280 -38.0184 -71.45 172.216 -44.4687 -12.6241 136.864 85.7322 67.2956 -24.9916 GPRESSAVG: 486280 -45.1891 -72.5153 178.674 -41.7368 -3.99451 136.795 81.6115 66.287 -26.4692 TIMING: 486280 CPU: 1471.07, 0.00294965/step Wall: 1471.07, 0.00294965/step, 0.0112415 hours remaining, 208.109375 MB of memory in use. ENERGY: 486280 733.6447 2011.7429 1984.4811 119.1122 -205979.2413 17649.6478 121.6002 0.0000 33881.5274 -149477.4850 295.8958 -183359.0124 -149382.9049 297.6005 -62.1274 -31.5612 556975.8140 -25.2113 -25.2176 PRESSURE: 486320 -305.084 99.1832 173.574 3.26002 -129.08 98.5547 101.002 89.6434 -135.639 GPRESSURE: 486320 -217.016 9.98816 98.0958 -13.2647 -139.969 120.529 182.793 45.5555 -115.49 PRESSAVG: 486320 -83.8284 -27.3958 107.888 -93.7659 150.645 13.5732 27.5716 -35.6732 -12.1536 GPRESSAVG: 486320 -74.2019 -26.6478 117.982 -95.0024 142.538 19.3026 22.9051 -34.3371 -14.5659 TIMING: 486320 CPU: 1471.18, 0.00292282/step Wall: 1471.18, 0.00292282/step, 0.0111067 hours remaining, 208.109375 MB of memory in use. ENERGY: 486320 683.8477 2034.1436 1972.5081 114.7892 -205749.9884 17434.3834 121.6924 0.0000 33913.0346 -149475.5892 296.1710 -183388.6238 -149379.4781 296.8625 -189.9344 -157.4917 557317.5343 18.2211 17.9233 PRESSURE: 486360 239.746 113.093 170.053 33.1387 -410.782 133.648 45.7945 199.388 -203.519 GPRESSURE: 486360 249.24 39.8786 93.2162 107.119 -335.741 169.267 71.7991 167.089 -183.417 PRESSAVG: 486360 130.345 38.0949 148.849 -51.0913 -184.566 68.7408 38.5108 107.762 4.86859 GPRESSAVG: 486360 129.521 44.8584 145.889 -53.2445 -186.873 74.8304 31.6967 105.075 8.60269 TIMING: 486360 CPU: 1471.3, 0.00290855/step Wall: 1471.3, 0.00290854/step, 0.0110202 hours remaining, 208.109375 MB of memory in use. ENERGY: 486360 734.8594 1991.7436 1935.6082 107.9715 -206198.8177 17690.4499 112.5489 0.0000 34259.9299 -149365.7062 299.2005 -183625.6361 -149260.3693 297.7641 -124.8515 -89.9726 557027.0702 -16.4509 -16.2499 PRESSURE: 486400 44.3702 133.565 -56.0401 85.89 -369.527 -31.9959 -76.9394 10.2261 112.606 GPRESSURE: 486400 73.9876 118.251 -115.258 111.77 -376.411 -12.3663 -52.837 11.1186 187.298 PRESSAVG: 486400 184.782 26.7624 37.3923 -36.2383 -222.543 60.0128 -41.602 116.642 137.86 GPRESSAVG: 486400 184.288 37.4348 23.525 -40.0108 -218.605 55.8879 -20.6509 121.808 134.342 TIMING: 486400 CPU: 1471.41, 0.00290817/step Wall: 1471.41, 0.00290817/step, 0.0109864 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 486400 707.7273 2016.3390 1954.3968 114.3283 -206089.0406 17757.3652 114.3561 0.0000 34050.7882 -149373.7395 297.3740 -183424.5277 -149276.7557 297.0592 -70.8504 -38.3753 557199.2717 33.3665 33.3418 PRESSURE: 486440 -20.625 106.235 -23.4575 58.7141 -2.02628 85.1132 -55.7915 101.802 -289.913 GPRESSURE: 486440 -43.5506 81.5115 -75.977 56.1727 70.1632 118.585 -40.5212 11.7707 -231.4 PRESSAVG: 486440 -30.0226 112.478 22.2341 65.9429 -57.511 80.4109 2.24196 108.496 56.1103 GPRESSAVG: 486440 -34.6577 112.216 29.3216 57.1406 -58.2268 77.031 -14.9114 93.7755 60.9007 TIMING: 486440 CPU: 1471.53, 0.00292477/step Wall: 1471.53, 0.00292477/step, 0.0110166 hours remaining, 208.109375 MB of memory in use. ENERGY: 486440 740.1143 2038.4450 1952.6846 114.3290 -206034.2841 17766.2155 120.3135 0.0000 33902.6787 -149399.5035 296.0805 -183302.1823 -149300.9304 297.7538 -104.1881 -68.2623 557075.7649 -10.4745 -10.6613 PRESSURE: 486480 166.968 -15.1256 172.142 -69.5051 -7.74297 30.779 160.192 55.8297 -43.2835 GPRESSURE: 486480 171.522 -80.6375 212.535 -0.39311 44.576 -6.69262 83.0292 144.315 -17.5863 PRESSAVG: 486480 123.143 132.693 71.1637 80.0924 51.8277 40.5919 41.6109 51.7772 -60.9589 GPRESSAVG: 486480 122.713 120.295 69.0802 93.3577 54.8694 38.2623 40.6973 63.7403 -64.0909 TIMING: 486480 CPU: 1471.65, 0.00290793/step Wall: 1471.65, 0.00290793/step, 0.0109209 hours remaining, 208.109375 MB of memory in use. ENERGY: 486480 737.1196 2086.5410 1985.0189 112.3539 -206587.3383 17990.9063 110.3167 0.0000 34147.2915 -149417.7906 298.2168 -183565.0820 -149323.7161 298.3386 38.6471 66.1708 556996.9101 38.0038 37.8305 PRESSURE: 486520 -347.081 -99.9422 -200.315 -114.645 -287.827 133.392 -110.063 127.463 -403.636 GPRESSURE: 486520 -371.502 -106.1 -238.305 -110.167 -197.945 83.3616 -12.6571 174.924 -376.9 PRESSAVG: 486520 91.575 -39.2875 38.4378 -76.7276 42.485 86.3125 81.704 103.052 -92.6308 GPRESSAVG: 486520 89.1482 -37.6821 45.2178 -69.5856 40.9197 78.3482 82.0154 103.085 -87.7573 TIMING: 486520 CPU: 1471.76, 0.00291019/step Wall: 1471.76, 0.00291019/step, 0.010897 hours remaining, 208.109375 MB of memory in use. ENERGY: 486520 759.8959 2058.9665 1994.7184 119.3604 -206024.1593 17498.8484 120.6130 0.0000 34087.9278 -149383.8290 297.6984 -183471.7568 -149282.1375 298.7816 -346.1811 -315.4489 558549.4676 13.8097 14.1035 PRESSURE: 486560 227.101 -99.3397 -215.734 -145.149 -147.198 37.7873 -15.7263 -76.4539 1.14343 GPRESSURE: 486560 246.196 -92.8888 -214.297 -168.88 -123.421 8.9941 -50.808 -38.8405 57.6737 PRESSAVG: 486560 -3.64571 -18.4005 -96.8193 -48.4874 125.438 4.84321 65.3148 -49.1062 -55.3092 GPRESSAVG: 486560 7.49757 -17.323 -100.807 -55.493 116.528 24.2964 82.3805 -56.3349 -57.9505 TIMING: 486560 CPU: 1471.88, 0.00293235/step Wall: 1471.88, 0.00293235/step, 0.0109474 hours remaining, 208.109375 MB of memory in use. ENERGY: 486560 673.3631 2060.6810 1983.0241 105.2072 -206531.2439 17986.0114 125.5087 0.0000 34201.7504 -149395.6980 298.6924 -183597.4484 -149302.5017 298.6355 27.0154 60.1497 556841.0496 22.1611 22.0250 PRESSURE: 486600 94.9502 -53.6694 -214.926 -172.324 -85.3403 175.849 -101.391 26.3086 10.3957 GPRESSURE: 486600 74.2264 29.2569 -157.966 -198.086 2.20207 127.482 -93.3881 -120.422 41.7644 PRESSAVG: 486600 141.977 -5.93732 -133.881 -87.2476 -19.5602 136.825 24.4496 -15.7907 -110.733 GPRESSAVG: 486600 137.859 -1.65878 -135.89 -93.5983 -12.6904 118.875 14.7282 -4.61716 -114.002 TIMING: 486600 CPU: 1472, 0.00290796/step Wall: 1472, 0.00290796/step, 0.0108241 hours remaining, 208.109375 MB of memory in use. ENERGY: 486600 713.1536 2064.1325 1972.4739 115.9098 -206380.0816 18009.4813 114.3545 0.0000 33996.9688 -149393.6073 296.9040 -183390.5761 -149302.3116 298.3686 6.6685 39.3976 557120.9347 3.8945 3.7220 PRESSURE: 486640 133.365 132.767 34.8184 28.666 -91.0261 113.141 88.6802 -65.0294 -32.63 GPRESSURE: 486640 167.412 78.1603 13.3161 -11.5378 -69.8963 135.972 137.283 -32.8053 11.2727 PRESSAVG: 486640 144.656 9.89062 -80.8658 -106.33 -99.6702 215.311 6.85834 62.1171 -49.4525 GPRESSAVG: 486640 144.048 6.5746 -76.1774 -110.956 -99.8427 215.793 -1.96945 58.4621 -47.7551 TIMING: 486640 CPU: 1472.12, 0.00296763/step Wall: 1472.12, 0.00296763/step, 0.0110132 hours remaining, 208.109375 MB of memory in use. ENERGY: 486640 740.6615 2064.8415 1991.9780 107.9539 -206528.9286 18075.7278 115.0972 0.0000 33941.2916 -149491.3772 296.4177 -183432.6687 -149403.6446 297.7788 3.2364 36.2627 557155.9065 -1.4887 -1.1834 PRESSURE: 486680 -3.62063 -38.3389 48.3537 -70.1547 -15.6166 47.3452 -29.2376 -90.149 59.5794 GPRESSURE: 486680 -1.49853 21.3901 60.9012 -27.5378 94.2536 139.112 -0.42785 -111.48 38.3616 PRESSAVG: 486680 147.226 0.193457 -47.4046 -75.1258 -115.46 142.793 -67.277 -18.6272 28.7813 GPRESSAVG: 486680 145.6 -5.2813 -41.0914 -64.0291 -114.154 152.149 -58.481 -16.3033 28.6056 TIMING: 486680 CPU: 1472.23, 0.00291813/step Wall: 1472.23, 0.00291813/step, 0.0107971 hours remaining, 208.109375 MB of memory in use. ENERGY: 486680 717.3135 2016.3888 1960.0969 116.2682 -206627.0298 18078.4344 113.2456 0.0000 34045.1266 -149580.1558 297.3246 -183625.2824 -149475.2541 297.1602 13.4474 43.7055 557887.6035 20.1824 20.0172 PRESSURE: 486720 308.463 -79.412 133.303 -53.5401 -111.911 114.375 -26.1935 35.8382 37.8418 GPRESSURE: 486720 354.378 -155.966 164.967 -46.0823 -70.9983 126.113 -62.3499 31.7099 54.1772 PRESSAVG: 486720 -32.9802 13.3482 102.39 23.8734 -92.7606 204.366 -18.274 94.4416 53.8546 GPRESSAVG: 486720 -35.9588 15.7293 87.3621 22.0893 -93.1504 197.822 -19.2846 86.221 56.8771 TIMING: 486720 CPU: 1472.35, 0.00292136/step Wall: 1472.35, 0.00292136/step, 0.0107766 hours remaining, 208.109375 MB of memory in use. ENERGY: 486720 672.9335 2048.8172 2002.7021 122.2920 -206506.6562 18049.0309 103.6824 0.0000 33894.1929 -149613.0052 296.0064 -183507.1982 -149511.5841 296.9078 78.1310 112.5189 556802.9199 -23.9621 -24.0774 PRESSURE: 486760 -168.795 89.8829 329.484 158.664 324.833 -13.1657 244.486 16.3905 168.198 GPRESSURE: 486760 -202.723 142.123 375.866 205.789 384.554 -23.3087 219.713 -21.0845 235.706 PRESSAVG: 486760 -12.1607 -9.81261 212.289 31.4795 -14.6265 142.072 77.7264 115.126 -36.2126 GPRESSAVG: 486760 -11.275 -6.56056 225.876 30.8762 -15.1281 139.913 71.4954 126.145 -36.943 TIMING: 486760 CPU: 1472.47, 0.00290178/step Wall: 1472.47, 0.00290178/step, 0.0106721 hours remaining, 208.109375 MB of memory in use. ENERGY: 486760 707.5476 2088.1385 1965.2660 106.0970 -206642.9187 18087.3171 108.4900 0.0000 34040.3861 -149539.6765 297.2832 -183580.0626 -149439.9376 297.1163 108.0790 139.1791 556441.1243 -20.9999 -21.1154 PRESSURE: 486800 -510.667 -50.3904 -33.9361 29.3625 -93.7983 -103.666 -100.705 -76.132 -160.696 GPRESSURE: 486800 -440.463 -69.5715 36.7285 27.5376 -68.4351 -140.075 -146.816 -30.9817 -151.627 PRESSAVG: 486800 -199.798 -19.5379 125.024 65.8998 166.756 -112.788 43.3218 -81.4749 31.4301 GPRESSAVG: 486800 -195.691 -25.3733 117.481 66.029 168.426 -112.26 45.1303 -85.6811 25.5053 TIMING: 486800 CPU: 1472.58, 0.00294138/step Wall: 1472.58, 0.00294138/step, 0.0107851 hours remaining, 208.109375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 486800 732.8944 1938.6296 1959.3288 112.8087 -205991.3362 17567.2446 116.2785 0.0000 34059.4676 -149504.6840 297.4498 -183564.1516 -149410.7783 297.3823 -255.0538 -220.1750 557077.0254 -0.5372 -0.5866 PRESSURE: 486840 -294.355 -166.008 -79.2657 -59.9311 11.3716 -181.293 -13.1788 -147.193 -157.764 GPRESSURE: 486840 -216.036 -71.8003 -79.9686 -114.496 -25.546 -137.815 -0.137083 -233.74 -115.966 PRESSAVG: 486840 -108.896 -198.181 78.7155 -107.614 42.3117 -137.327 89.6967 -105.366 86.8209 GPRESSAVG: 486840 -110.364 -185.623 82.7673 -111.566 39.1416 -136.938 81.3779 -102.916 91.8347 TIMING: 486840 CPU: 1472.7, 0.00293507/step Wall: 1472.7, 0.00293506/step, 0.0107293 hours remaining, 208.109375 MB of memory in use. ENERGY: 486840 758.9903 2009.7167 1968.5718 121.5506 -206198.1535 17635.2192 123.2821 0.0000 34108.4209 -149472.4018 297.8773 -183580.8227 -149369.0128 297.9753 -146.9159 -119.1826 556114.4254 6.7457 6.8708 PRESSURE: 486880 133.156 -80.4917 -45.7264 -44.0028 -9.9308 -52.8073 24.8882 -87.5889 -120.298 GPRESSURE: 486880 149.766 -16.1118 -64.7444 -83.9463 26.1575 -53.4895 -18.0489 -143.588 -69.2268 PRESSAVG: 486880 -43.6948 4.5248 -46.7304 74.5782 47.1564 -35.9886 26.519 -18.1361 90.6485 GPRESSAVG: 486880 -39.8366 9.17184 -42.9954 74.3439 45.7405 -37.5113 26.8409 -19.3632 88.147 TIMING: 486880 CPU: 1472.82, 0.00290951/step Wall: 1472.82, 0.00290951/step, 0.0106036 hours remaining, 208.109375 MB of memory in use. ENERGY: 486880 749.2535 2044.4792 1995.1724 128.3152 -206300.6892 17784.0666 111.9540 0.0000 34044.5258 -149442.9224 297.3193 -183487.4482 -149348.6675 297.9833 0.9758 35.5657 555587.4736 31.3701 31.3503 PRESSURE: 486920 -154.104 -54.4529 -145.081 -66.3504 79.0785 50.6427 -132.354 24.9189 -22.8104 GPRESSURE: 486920 -118.361 -37.4162 -164.961 -56.5708 149.482 19.1746 -95.1694 88.2459 -39.7877 PRESSAVG: 486920 -57.3742 -96.7592 -38.2592 -81.5884 71.0701 -126.227 4.18138 -163.757 -97.3758 GPRESSAVG: 486920 -56.7784 -96.9764 -42.9523 -87.8076 71.0374 -124.451 15.7636 -163.453 -98.6855 TIMING: 486920 CPU: 1472.93, 0.00290987/step Wall: 1472.93, 0.00290988/step, 0.0105725 hours remaining, 208.109375 MB of memory in use. ENERGY: 486920 767.0200 2043.1294 1950.8448 107.9427 -206496.0265 17871.1753 115.2472 0.0000 34261.8360 -149378.8312 299.2171 -183640.6672 -149283.9286 298.6011 -32.6120 -2.8888 555465.8775 -27.8933 -28.1422 PRESSURE: 486960 -5.74179 114.361 310.83 75.8871 68.0197 62.2254 244.552 83.0537 -110.481 GPRESSURE: 486960 9.4437 100.571 303.864 68.1625 75.0436 50.7698 248.32 94.4035 -37.5349 PRESSAVG: 486960 -170.403 51.8663 39.763 26.2197 36.9124 30.7773 18.4999 12.9771 89.2733 GPRESSAVG: 486960 -174.501 48.8225 34.9835 29.2419 41.591 34.0911 15.2109 8.534 87.7931 TIMING: 486960 CPU: 1473.05, 0.00292478/step Wall: 1473.05, 0.00292478/step, 0.0105942 hours remaining, 208.109375 MB of memory in use. ENERGY: 486960 684.6120 2056.8109 1987.5899 119.8317 -206218.3202 17706.6739 102.6097 0.0000 34202.7109 -149357.4812 298.7008 -183560.1921 -149260.0565 298.8424 -16.0677 15.6508 555544.4297 -14.7390 -15.0389 PRESSURE: 487000 -89.3009 119.368 132.099 91.739 31.204 117.919 30.2554 81.7832 -63.4373 GPRESSURE: 487000 -47.1865 82.9478 171.869 66.4323 0.289138 135.296 41.3563 68.4106 23.2553 PRESSAVG: 487000 -9.08808 75.7219 196.315 34.2037 97.7897 159.016 103.552 170.354 -13.6542 GPRESSAVG: 487000 -10.9685 62.9277 195.83 40.2594 91.5714 168.482 98.6666 169.502 -5.71311 TIMING: 487000 CPU: 1473.17, 0.00301313/step Wall: 1473.17, 0.00301313/step, 0.0108807 hours remaining, 208.109375 MB of memory in use. ENERGY: 487000 725.2531 2069.4331 1961.9631 107.1460 -206353.2060 17703.3503 117.3822 0.0000 34241.3376 -149427.3404 299.0381 -183668.6781 -149330.6087 298.4450 -40.5114 -7.8807 555448.8640 25.0158 24.9633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 487000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 487000 WRITING COORDINATES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 487000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 487040 -391.157 -20.9777 168.388 -2.45561 -67.6113 160.653 -31.1684 72.2642 36.5361 GPRESSURE: 487040 -370.887 59.0281 261.66 -9.64512 -18.7586 136.625 -139.452 131.781 59.527 PRESSAVG: 487040 -89.8108 39.04 71.3191 41.2819 47.7471 -0.118384 -91.3842 -70.7866 92.9895 GPRESSAVG: 487040 -86.829 36.8888 75.7516 40.5142 49.5043 -1.74856 -88.2557 -68.7395 86.5645 TIMING: 487040 CPU: 1473.31, 0.00339029/step Wall: 1473.31, 0.00339028/step, 0.012205 hours remaining, 208.167969 MB of memory in use. ENERGY: 487040 758.1556 2033.1842 1973.1308 129.4465 -206244.6339 17809.7675 120.7332 0.0000 34035.9740 -149384.2421 297.2446 -183420.2161 -149292.2018 298.3028 -140.7441 -110.0395 556259.8927 16.9753 16.4132 PRESSURE: 487080 -24.3945 150.646 94.6086 135.649 136.614 223.079 -42.1306 77.0651 17.7721 GPRESSURE: 487080 -35.5542 165.665 116.642 189.773 174.818 216.109 -67.1545 64.8873 67.2874 PRESSAVG: 487080 41.0683 86.651 159.423 83.1373 -2.50781 79.8572 -13.9623 -29.0787 72.7706 GPRESSAVG: 487080 35.1064 87.9752 152.935 85.5633 -2.44025 66.4702 -12.4071 -25.0241 78.2693 TIMING: 487080 CPU: 1473.42, 0.00290909/step Wall: 1473.42, 0.00290909/step, 0.0104404 hours remaining, 208.167969 MB of memory in use. ENERGY: 487080 714.0722 2032.0989 1964.3088 111.3078 -206107.1108 17617.2761 117.3181 0.0000 34213.9624 -149336.7665 298.7990 -183550.7289 -149247.3666 298.9712 43.3305 68.8503 555616.6475 37.1104 36.9785 PRESSURE: 487120 -36.2611 77.9889 83.3729 47.4431 -177.561 110.58 77.4506 -25.4979 -204.528 GPRESSURE: 487120 14.5121 40.463 47.4244 84.1759 -154.727 98.6196 88.7731 -87.3914 -190.018 PRESSAVG: 487120 -50.6474 165.712 104.902 147.407 71.1841 43.717 41.6235 -95.5821 -26.1093 GPRESSAVG: 487120 -46.4602 173.016 113.099 145.131 72.9614 44.9597 30.9909 -107.259 -30.1757 TIMING: 487120 CPU: 1473.54, 0.00295218/step Wall: 1473.54, 0.00295218/step, 0.0105623 hours remaining, 208.167969 MB of memory in use. ENERGY: 487120 754.4264 2055.5700 1957.2660 123.5151 -205957.9127 17456.2553 121.9996 0.0000 34245.2477 -149243.6325 299.0723 -183488.8802 -149144.8339 299.0385 -139.4499 -110.0778 556751.8836 -1.8575 -1.2248 PRESSURE: 487160 -32.1168 53.0706 24.0515 61.8233 62.5669 58.5261 114.108 5.12645 -229.221 GPRESSURE: 487160 -67.1076 117.206 27.1159 -24.2409 63.1885 10.5327 81.2269 10.4648 -95.4522 PRESSAVG: 487160 -5.10319 16.0776 82.0226 12.111 14.2492 81.7435 131.641 -29.7652 -96.6478 GPRESSAVG: 487160 -6.21353 9.59764 80.5917 17.7913 9.1036 81.5964 135.673 -18.7173 -90.5055 TIMING: 487160 CPU: 1473.66, 0.00294826/step Wall: 1473.66, 0.00294826/step, 0.0105155 hours remaining, 208.167969 MB of memory in use. ENERGY: 487160 725.6266 2067.6262 1939.2970 115.8469 -206104.6836 17572.1739 109.2488 0.0000 34327.5497 -149247.3146 299.7910 -183574.8643 -149150.1466 298.4434 -66.2570 -33.1238 556224.1236 -29.1673 -29.2051 PRESSURE: 487200 -165.155 92.9788 -73.9473 72.9913 150.338 -195.386 65.1934 -48.7693 210.857 GPRESSURE: 487200 -201.617 62.5339 -165.897 127.306 233.723 -232.592 132.694 -42.6246 269.548 PRESSAVG: 487200 -70.5062 76.1921 -64.1441 61.4273 81.6279 -155.44 29.6797 -122.308 -17.9292 GPRESSAVG: 487200 -74.5264 87.8319 -66.2276 54.3848 91.0774 -147.918 37.5503 -133.043 -23.8194 TIMING: 487200 CPU: 1473.78, 0.00291969/step Wall: 1473.78, 0.00291969/step, 0.0103811 hours remaining, 208.167969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 487200 734.4545 2049.4292 1955.4073 110.5381 -206120.9443 17855.0155 113.9221 0.0000 34093.5569 -149208.6207 297.7475 -183302.1776 -149113.8020 299.2551 65.3468 100.5516 555656.2498 -2.2692 -2.4228 PRESSURE: 487240 89.3095 -124.418 -244.051 -177.707 74.5475 42.6365 -92.0803 255.067 -56.4023 GPRESSURE: 487240 140.04 -90.9575 -200.738 -203.436 120.949 11.6886 -20.1898 271.23 -50.6099 PRESSAVG: 487240 -117.213 -116.191 -77.9538 -146.991 -6.30482 -106.41 75.2468 94.1212 -12.3967 GPRESSAVG: 487240 -111.139 -110.957 -80.1595 -149.716 -13.6109 -104.234 74.5141 96.8571 -10.5538 TIMING: 487240 CPU: 1473.89, 0.0029512/step Wall: 1473.89, 0.0029512/step, 0.0104604 hours remaining, 208.167969 MB of memory in use. ENERGY: 487240 729.0403 2087.5060 1980.4287 109.3992 -206059.1050 17729.5957 114.8353 0.0000 34117.6738 -149190.6260 297.9581 -183308.2998 -149096.1778 298.7080 35.8183 70.1264 555578.2274 -45.3047 -45.1012 PRESSURE: 487280 127.394 112.764 2.90864 31.1853 -40.5205 11.8372 259.968 161.421 367.7 GPRESSURE: 487280 155.708 22.2821 -48.5008 22.2943 29.1747 2.7829 291.752 161.06 362.138 PRESSAVG: 487280 26.8625 73.2801 -230.568 9.74774 81.195 -30.0455 -13.7967 166.489 -38.3019 GPRESSAVG: 487280 31.1652 61.5469 -224.372 22.4527 81.2257 -41.2046 -9.6845 175.256 -43.6181 TIMING: 487280 CPU: 1474.01, 0.0029241/step Wall: 1474.01, 0.0029241/step, 0.0103318 hours remaining, 208.167969 MB of memory in use. ENERGY: 487280 730.7761 2072.0344 1969.4617 118.8405 -206313.3655 18013.9922 123.1415 0.0000 34174.7409 -149110.3781 298.4565 -183285.1190 -149013.9435 298.4961 151.5243 182.3405 554958.2604 23.2519 22.9243 PRESSURE: 487320 -69.7369 130.152 -210.61 33.6754 -153.882 -41.3926 -114.417 9.60549 -38.5049 GPRESSURE: 487320 -35.5936 249.257 -172.359 43.3517 -158.248 -21.1842 -113.988 5.90999 34.8585 PRESSAVG: 487320 96.6771 56.1457 -116.067 -40.1194 26.3029 9.59568 70.779 106.08 -24.2621 GPRESSAVG: 487320 86.4072 62.2916 -122.314 -46.0317 32.3297 17.8095 67.7295 96.8936 -22.2724 TIMING: 487320 CPU: 1474.13, 0.00291199/step Wall: 1474.13, 0.00291199/step, 0.0102567 hours remaining, 208.371094 MB of memory in use. ENERGY: 487320 722.0089 2087.8087 1987.0494 124.3507 -205964.6749 17656.2195 112.1248 0.0000 34232.7953 -149042.3176 298.9635 -183275.1129 -148938.2424 298.8165 -87.3746 -52.9945 556163.2853 32.9059 32.1548 PRESSURE: 487360 96.1515 11.9813 -5.194 -52.232 168.889 58.1174 -91.7479 184.428 -116.943 GPRESSURE: 487360 122.753 -2.05888 21.0663 -72.0496 217.776 50.6188 -28.3013 122.658 -96.6781 PRESSAVG: 487360 50.3453 118.378 22.6146 36.6668 -76.3264 0.584467 25.9827 77.2224 -83.7128 GPRESSAVG: 487360 54.9732 107.658 23.5156 33.9276 -83.3548 -0.108802 27.5338 81.7236 -79.8261 TIMING: 487360 CPU: 1474.24, 0.00291097/step Wall: 1474.24, 0.00291097/step, 0.0102207 hours remaining, 208.371094 MB of memory in use. ENERGY: 487360 714.2486 2076.6866 1982.8973 108.5294 -205964.9588 17722.2363 114.9591 0.0000 34206.9692 -149038.4322 298.7380 -183245.4014 -148939.5875 298.6707 49.3656 81.2838 556638.8343 -36.5646 -36.0693 PRESSURE: 487400 -227.026 -65.0895 158.502 -50.8024 48.4194 38.1028 5.93563 190.87 -52.8903 GPRESSURE: 487400 -143.394 -56.4224 109.267 -41.7216 33.4352 85.2767 74.9542 124.446 -17.2218 PRESSAVG: 487400 13.217 -21.8726 94.8345 -50.5841 -16.2033 -20.8577 -19.8713 131.163 5.50656 GPRESSAVG: 487400 16.1916 -15.1011 87.2015 -45.3506 -12.8417 -22.5969 -14.2268 127 -1.57729 TIMING: 487400 CPU: 1474.36, 0.00292104/step Wall: 1474.36, 0.00292104/step, 0.0102236 hours remaining, 208.371094 MB of memory in use. ENERGY: 487400 731.9919 2078.9843 1965.2002 117.6871 -205989.8981 17653.1103 116.4156 0.0000 34258.1253 -149068.3834 299.1847 -183326.5087 -148974.5272 299.5169 -77.1657 -42.3934 556299.4851 0.8401 0.5909 PRESSURE: 487440 -102.668 -44.0361 95.9118 15.5109 -61.7035 -51.576 -81.4499 82.8243 177.931 GPRESSURE: 487440 -85.8676 -124.779 144.367 86.4661 11.4899 -66.1394 -35.2996 121.149 200.237 PRESSAVG: 487440 -50.6936 1.12217 199.667 45.8587 109.393 -134.089 15.331 15.9106 -33.0729 GPRESSAVG: 487440 -57.6813 4.98628 218.239 45.1812 113.582 -137.043 6.47515 27.1501 -29.9672 TIMING: 487440 CPU: 1474.48, 0.0029431/step Wall: 1474.48, 0.0029431/step, 0.0102681 hours remaining, 208.371094 MB of memory in use. ENERGY: 487440 717.6275 2043.5023 1964.4882 123.1491 -205962.1828 17651.3476 114.2774 0.0000 34373.9963 -148973.7943 300.1967 -183347.7905 -148875.5087 298.8866 4.5197 41.9530 555878.7892 8.5423 8.6446 PRESSURE: 487480 -195.595 0.367695 24.4389 53.9491 -123.036 -88.6346 -107.397 -23.8762 124.054 GPRESSURE: 487480 -182.612 -64.6823 61.0622 173.166 -72.051 -86.3534 -119.333 31.4736 152.531 PRESSAVG: 487480 -149.707 -93.3516 95.118 -29.1925 -19.1876 -0.355742 -51.4675 83.8612 281.971 GPRESSAVG: 487480 -141.786 -94.2516 88.0921 -34.9315 -21.7429 2.14779 -50.4131 80.5289 276.815 TIMING: 487480 CPU: 1474.6, 0.00294363/step Wall: 1474.6, 0.00294363/step, 0.0102373 hours remaining, 208.371094 MB of memory in use. ENERGY: 487480 763.3967 2053.7132 1955.0024 118.5918 -205681.8695 17539.7644 122.3658 0.0000 34066.7426 -149062.2927 297.5133 -183129.0353 -148964.8984 298.5504 -64.8589 -34.0441 556639.4159 37.6922 37.7619 PRESSURE: 487520 -317.084 -219.106 -60.4239 -206.372 -284.398 69.6787 -153.476 124.474 -324.566 GPRESSURE: 487520 -284.455 -225.765 -25.6695 -257.551 -253.408 83.1729 -88.6104 126.247 -284.597 PRESSAVG: 487520 -102.146 -163.173 80.6231 -124.07 -116.832 -83.9943 -26.9453 -11.5568 100.389 GPRESSAVG: 487520 -100.939 -160.471 75.5323 -124.407 -126.271 -79.0055 -26.9355 -14.9245 108.794 TIMING: 487520 CPU: 1474.71, 0.00295046/step Wall: 1474.71, 0.00295046/step, 0.0102283 hours remaining, 208.371094 MB of memory in use. ENERGY: 487520 760.8465 2019.4251 1973.0074 105.6834 -205666.6346 17365.6656 123.0167 0.0000 34204.8384 -149114.1515 298.7194 -183318.9899 -149015.2702 298.4028 -308.6825 -274.1537 556058.5581 -39.5298 -39.4719 PRESSURE: 487560 -88.7213 -51.0065 0.382208 -72.3563 -37.0791 -48.2326 -101.26 -34.1926 -87.0837 GPRESSURE: 487560 -10.9164 -72.5035 -41.9358 -3.90964 -14.6389 -147.841 -89.2356 58.3545 -83.5069 PRESSAVG: 487560 -21.7893 -12.2095 7.47125 -17.0364 55.7802 -62.9218 -92.9701 -34.403 31.6564 GPRESSAVG: 487560 -22.9941 -22.0981 8.50632 -22.024 72.2864 -71.0875 -93.7203 -38.26 16.7767 TIMING: 487560 CPU: 1474.83, 0.00292929/step Wall: 1474.83, 0.00292929/step, 0.0101223 hours remaining, 208.371094 MB of memory in use. ENERGY: 487560 716.0455 2058.0280 1978.5467 109.3359 -205928.8859 17612.0558 118.5802 0.0000 34205.5263 -149130.7675 298.7254 -183336.2938 -149035.9944 298.8656 -70.9613 -36.3541 556271.9225 21.8824 22.0230 PRESSURE: 487600 -151.693 -14.2342 192.98 -42.8389 75.9575 -63.411 37.4849 -93.5245 -152.957 GPRESSURE: 487600 -124.561 -1.94579 237.476 -22.4085 93.8701 -107.425 54.1323 -34.782 -106.531 PRESSAVG: 487600 -43.4809 -24.5667 162.524 -52.5195 -9.16866 -26.4831 45.6037 -33.4023 29.2892 GPRESSAVG: 487600 -45.7359 -12.5236 159.157 -39.4232 -18.9429 -19.5861 44.6406 -36.8185 39.8511 TIMING: 487600 CPU: 1474.95, 0.00290978/step Wall: 1474.95, 0.00290978/step, 0.0100226 hours remaining, 208.371094 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: 487600 748.9515 2085.4500 1997.9074 119.0266 -206042.4117 17717.7346 124.0401 0.0000 34110.8764 -149138.4252 297.8988 -183249.3016 -149040.7811 299.1419 -76.2309 -45.7406 556311.5097 -7.7868 -8.2759 PRESSURE: 487640 -68.0966 126.405 131.998 72.4519 -134.702 56.6077 74.2361 -77.7049 -92.6348 GPRESSURE: 487640 -5.50127 144.347 173.604 75.9216 -109.206 36.8813 30.0226 -22.0254 -83.1818 PRESSAVG: 487640 -55.3482 31.318 77.3036 -17.0726 -7.93583 74.433 -38.4456 -21.0573 45.2836 GPRESSAVG: 487640 -55.2021 15.8801 79.0065 -21.3066 -4.233 67.8224 -34.558 -16.7147 42.4789 TIMING: 487640 CPU: 1475.07, 0.00292337/step Wall: 1475.07, 0.00292337/step, 0.0100369 hours remaining, 208.371094 MB of memory in use. ENERGY: 487640 772.4614 2059.7430 1958.5668 106.2633 -205959.3498 17608.3829 130.1636 0.0000 34213.0639 -149110.7049 298.7912 -183323.7688 -149015.9541 298.6001 -98.4779 -65.9630 555834.2745 -6.0001 -5.6521 PRESSURE: 487680 -253.744 138.192 -108.211 78.9217 -17.9966 -5.86817 -36.717 -56.9683 120.546 GPRESSURE: 487680 -212.359 164.613 35.9041 21.7771 31.4793 -19.5365 -82.435 -95.2372 127.425 PRESSAVG: 487680 4.05266 100.256 -28.8654 37.6307 53.1953 7.773 -12.3528 -83.8136 69.2383 GPRESSAVG: 487680 1.13404 100.831 -36.4243 40.026 55.5383 12.6736 -7.75551 -85.8782 71.6951 TIMING: 487680 CPU: 1475.18, 0.00294567/step Wall: 1475.18, 0.00294567/step, 0.0100807 hours remaining, 208.371094 MB of memory in use. ENERGY: 487680 741.8158 2037.6178 1950.8978 124.0598 -206009.3158 17724.4630 116.8123 0.0000 34201.6751 -149111.9743 298.6917 -183313.6494 -149012.4846 298.7523 -50.3984 -17.8184 556008.9647 42.1621 42.7892 PRESSURE: 487720 -59.0878 49.0342 -160.021 56.293 100.271 -7.36386 -29.1348 27.5946 -247.599 GPRESSURE: 487720 -44.9598 -63.4255 -182.88 109.594 126.29 79.6357 -120.668 -31.1145 -211.363 PRESSAVG: 487720 -73.1297 -58.6898 -77.0874 -82.3547 91.4093 -25.8538 29.6213 -41.4373 -70.494 GPRESSAVG: 487720 -70.5049 -48.7988 -68.2696 -87.5964 89.1824 -20.0157 19.0874 -42.808 -71.5081 TIMING: 487720 CPU: 1475.3, 0.00294086/step Wall: 1475.3, 0.00294086/step, 0.0100316 hours remaining, 208.371094 MB of memory in use. ENERGY: 487720 763.0006 2070.7181 1958.9271 125.4084 -206087.4859 17722.3722 125.0964 0.0000 34208.0162 -149113.9469 298.7471 -183321.9631 -149018.1471 298.8184 -68.8052 -43.3444 555352.0776 -17.4048 -17.6102 PRESSURE: 487760 -25.5717 -70.9198 22.0618 -27.7473 238.388 -192.606 54.9022 -122.466 1.24163 GPRESSURE: 487760 5.40541 14.0734 21.0654 -61.2004 252.039 -197.332 44.9654 -154.41 69.8227 PRESSAVG: 487760 1.87566 -61.2801 -48.8096 -30.7405 209.33 -85.3043 26.7853 -15.5631 -41.9921 GPRESSAVG: 487760 8.13434 -67.36 -49.862 -29.3789 204.968 -94.4385 27.445 -5.36999 -43.2977 TIMING: 487760 CPU: 1475.42, 0.00290933/step Wall: 1475.42, 0.00290933/step, 0.00989172 hours remaining, 208.371094 MB of memory in use. ENERGY: 487760 689.8426 2108.5922 1975.0530 112.9310 -206378.8730 17997.2338 125.1366 0.0000 34314.9309 -149055.1528 299.6808 -183370.0838 -148955.2361 298.0314 71.3525 109.0891 555121.8097 56.4046 56.6014 PRESSURE: 487800 -207.015 -191.741 45.3594 -133.576 -43.4382 13.9823 114.177 -101.166 -32.2878 GPRESSURE: 487800 -162.34 -108.626 -17.5045 -116.862 -0.354159 16.1879 144.455 -93.2257 -30.2288 PRESSAVG: 487800 -175.467 -179.107 -7.16195 -120.124 194.07 117.193 40.7094 89.9378 -31.625 GPRESSAVG: 487800 -179.032 -173.671 -11.4176 -116.441 191.661 115.9 39.2335 85.9802 -25.659 TIMING: 487800 CPU: 1475.53, 0.00294485/step Wall: 1475.53, 0.00294485/step, 0.00997978 hours remaining, 208.371094 MB of memory in use. ENERGY: 487800 699.9320 2054.7889 1985.0079 116.1947 -206147.1692 17673.6963 120.6677 0.0000 34444.9346 -149051.9470 300.8162 -183496.8816 -148959.1204 299.1134 -94.2469 -64.3078 555611.6353 -4.3407 -4.3435 PRESSURE: 487840 173.722 55.5107 -62.1801 110.506 80.0911 258.532 -28.8949 59.2353 149.097 GPRESSURE: 487840 157.271 -44.7857 -125.077 127.68 110.108 238.943 -127.732 22.3407 250.005 PRESSAVG: 487840 7.64672 -113.262 -96.4134 -60.2663 38.8042 79.1983 -45.8946 -84.5532 -85.2812 GPRESSAVG: 487840 5.34934 -108.892 -90.1602 -62.4518 47.3808 81.0522 -44.4394 -90.1035 -91.6852 TIMING: 487840 CPU: 1475.65, 0.00298339/step Wall: 1475.65, 0.00298339/step, 0.0100772 hours remaining, 208.371094 MB of memory in use. ENERGY: 487840 692.0649 2104.3529 1962.7402 105.6933 -206257.4427 17988.2714 105.9269 0.0000 34282.8413 -149015.5519 299.4006 -183298.3932 -148921.9561 299.6301 134.3034 172.4613 555286.6613 -12.9434 -12.9850 PRESSURE: 487880 -156.374 -210.218 -85.702 -216.564 12.5874 193.636 -34.8043 -61.5175 -137.44 GPRESSURE: 487880 -100.58 -222.441 -34.2691 -140.98 41.7588 223.436 -77.2882 -56.3349 -114.943 PRESSAVG: 487880 1.70992 -212.054 -108.361 -170.08 -2.07067 224.726 -52.1644 -1.98376 91.4757 GPRESSAVG: 487880 3.30724 -212.339 -116.288 -169.012 -2.29531 228.625 -39.6098 -8.5335 90.4523 TIMING: 487880 CPU: 1475.77, 0.00288439/step Wall: 1475.77, 0.00288439/step, 0.00971079 hours remaining, 208.371094 MB of memory in use. ENERGY: 487880 760.9773 2048.3596 1995.6447 116.1324 -206193.0994 17895.8374 121.1632 0.0000 34233.1645 -149021.8202 298.9667 -183254.9848 -148928.3765 299.1947 -93.7420 -57.9213 557077.1912 30.3717 30.4881 PRESSURE: 487920 -190.167 165.187 13.6769 105.704 -155.537 58.2496 81.9177 -101.58 -81.1408 GPRESSURE: 487920 -165.825 85.1922 -26.6118 66.3698 -137.007 -31.3623 64.7404 -105.686 -14.6314 PRESSAVG: 487920 -9.95185 84.2155 -156.217 43.7362 -39.7822 126.977 -104.91 -100.296 -24.2601 GPRESSAVG: 487920 -14.3529 76.7572 -154.327 44.6347 -44.2784 117.828 -109.018 -87.0532 -16.5746 TIMING: 487920 CPU: 1475.89, 0.00290293/step Wall: 1475.89, 0.00290293/step, 0.00974096 hours remaining, 208.371094 MB of memory in use. ENERGY: 487920 757.5445 1985.1860 1948.1891 113.0377 -205967.0502 17612.3612 121.5831 0.0000 34342.0607 -149087.0880 299.9178 -183429.1487 -148992.4657 299.6660 -142.2818 -105.8210 557540.7364 -24.6647 -25.0686 PRESSURE: 487960 -10.1742 -0.111418 -144.118 -49.8976 221.432 -2.50075 -99.5018 -88.8549 402.681 GPRESSURE: 487960 34.874 -34.7885 -166.07 20.0758 240.457 -53.6904 -51.6631 -59.6903 439.113 PRESSAVG: 487960 -56.204 78.2372 -4.182 16.5468 -81.6206 -24.4891 61.9827 -142.922 174.254 GPRESSAVG: 487960 -58.2985 70.2396 9.23531 25.7295 -78.8045 -18.2202 53.0177 -149.939 173.071 TIMING: 487960 CPU: 1476, 0.00290977/step Wall: 1476, 0.00290977/step, 0.00973157 hours remaining, 208.371094 MB of memory in use. ENERGY: 487960 721.9143 2012.2528 1962.9073 124.9763 -206090.4388 17858.7000 117.5685 0.0000 34215.0785 -149077.0410 298.8088 -183292.1195 -148975.5017 298.8488 204.6461 238.1477 555669.1054 12.1433 11.9892 WRITING VELOCITIES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 488000 WRITING COORDINATES TO RESTART FILE AT STEP 488000 FINISHED WRITING RESTART COORDINATES PRESSURE: 488000 26.366 51.8226 -203.184 5.80233 -272.558 223.29 -98.6341 141.648 156.494 GPRESSURE: 488000 -9.79653 6.30197 -128.628 45.4618 -169.572 179.17 -141.011 181.683 184.619 PRESSAVG: 488000 -130.469 29.4747 -287.883 -19.7062 -3.65412 125.556 -210.191 57.1346 171.156 GPRESSAVG: 488000 -125.747 37.6397 -294.965 -27.931 -6.85495 119.559 -207.852 68.4009 168.358 TIMING: 488000 CPU: 1476.18, 0.00446186/step Wall: 1476.18, 0.00446186/step, 0.0148729 hours remaining, 208.371094 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: 488000 773.6506 2055.4805 1949.1366 117.0777 -205809.8029 17603.9555 113.7055 0.0000 34173.2618 -149023.5348 298.4436 -183196.7966 -148932.4965 298.1510 -29.8996 1.7502 556107.4633 12.3443 11.9187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 488000 PRESSURE: 488040 18.7179 139.129 -166.15 79.2346 -74.3264 -32.7761 -39.9833 -146.733 -269.273 GPRESSURE: 488040 28.8164 139.575 -182.795 120.367 -2.65894 -24.6958 -41.4116 -78.0301 -245.448 PRESSAVG: 488040 -40.7078 14.6506 -200.417 -35.7494 -0.989914 58.8301 -92.3744 -45.4426 4.10908 GPRESSAVG: 488040 -41.6436 15.0269 -198.211 -36.9825 -2.39746 67.7972 -84.4602 -51.2451 5.98335 TIMING: 488040 CPU: 1476.3, 0.00299872/step Wall: 1476.3, 0.00299872/step, 0.00996243 hours remaining, 208.371094 MB of memory in use. ENERGY: 488040 719.9265 2056.1621 1971.5541 108.7771 -205623.7431 17525.2550 123.7596 0.0000 34096.8087 -149021.4999 297.7759 -183118.3086 -148926.7574 299.0522 -108.2938 -73.0968 556728.9799 -12.5296 -12.6859 PRESSURE: 488080 -423.639 98.8341 -235.183 21.5761 122.892 115.234 -185.519 -34.7177 -142.864 GPRESSURE: 488080 -446.742 206.148 -205.562 -87.5619 189.514 96.8429 -256.339 -53.1334 -89.582 PRESSAVG: 488080 -107.927 63.401 -99.4091 -4.26805 102.653 -58.4489 -8.6781 -192.45 -31.9347 GPRESSAVG: 488080 -103.967 74.6773 -100.068 -10.572 102.038 -69.5987 -15.1899 -194.052 -35.6769 TIMING: 488080 CPU: 1476.42, 0.00296602/step Wall: 1476.42, 0.00296602/step, 0.00982082 hours remaining, 208.371094 MB of memory in use. ENERGY: 488080 721.9636 2039.6304 1989.8319 132.5201 -206038.6346 17639.1812 122.6451 0.0000 34374.9622 -149017.9001 300.2051 -183392.8623 -148922.4653 299.3771 -147.8702 -115.6031 556592.3398 -12.4029 -12.5353 PRESSURE: 488120 53.7095 80.1037 -116.782 -5.75314 178.49 34.8826 -164.269 57.2809 -108.756 GPRESSURE: 488120 82.3875 56.3582 -189.022 98.3277 261.178 -5.22306 -85.8252 68.3798 -116.955 PRESSAVG: 488120 -5.76307 72.0495 -188.332 -9.59442 157.756 3.69623 -186.349 -67.5141 -260.23 GPRESSAVG: 488120 -8.6431 60.6082 -190.814 8.96059 163.662 9.24228 -186.427 -69.7388 -262.045 TIMING: 488120 CPU: 1476.54, 0.00295288/step Wall: 1476.54, 0.00295287/step, 0.00974448 hours remaining, 208.371094 MB of memory in use. ENERGY: 488120 736.5606 2059.3011 1975.1749 106.0081 -206014.6997 17805.4758 120.9410 0.0000 34224.4081 -148986.8301 298.8903 -183211.2382 -148890.2130 300.0683 41.1479 75.5368 557283.7499 -36.0790 -35.6752 PRESSURE: 488160 136.274 -104.92 37.104 -106.06 -132.091 -308.305 -65.6102 -170.384 200.718 GPRESSURE: 488160 108.183 -22.9477 -8.78267 -196.794 -82.8726 -312.975 -51.6146 -163.961 259.978 PRESSAVG: 488160 11.1894 -1.05024 66.016 -45.3044 16.1006 -94.9941 -29.6826 -2.92861 -90.8086 GPRESSAVG: 488160 14.1165 3.84362 65.2025 -64.2029 10.2988 -97.7159 -30.41 7.72597 -87.7765 TIMING: 488160 CPU: 1476.66, 0.00295499/step Wall: 1476.66, 0.00295499/step, 0.00971865 hours remaining, 208.371094 MB of memory in use. ENERGY: 488160 702.7473 2055.8754 1957.2435 120.3510 -206300.3369 17745.8847 116.8473 0.0000 34650.1564 -148951.2314 302.6084 -183601.3878 -148851.7729 301.0158 68.3004 95.0962 556743.6174 -21.1729 -21.1204 PRESSURE: 488200 190.085 53.0271 14.1353 75.6012 -82.9681 -223.766 -48.6122 -103.336 -136.607 GPRESSURE: 488200 181.346 107.412 0.67444 0.731111 15.7458 -156.289 1.06673 -108.201 -132.306 PRESSAVG: 488200 124.963 -6.34152 22.8526 3.42306 -144.512 -204.231 -50.2148 -61.2413 92.2189 GPRESSAVG: 488200 118.836 -11.4099 21.2222 7.50332 -141.706 -203.32 -49.2774 -72.9699 96.79 TIMING: 488200 CPU: 1476.77, 0.00294573/step Wall: 1476.77, 0.00294573/step, 0.00965544 hours remaining, 208.371094 MB of memory in use. ENERGY: 488200 741.8798 2023.2918 1973.4541 123.2768 -205815.0509 17570.9345 117.8282 0.0000 34401.5136 -148862.8721 300.4370 -183264.3857 -148776.0430 301.0654 -9.8300 21.5951 556382.3983 24.2231 24.6398 PRESSURE: 488240 -380.863 -101.495 33.1547 -84.8923 -101.637 51.338 60.45 66.481 -318.961 GPRESSURE: 488240 -322.631 -218.339 72.8036 -126.143 -144.45 26.5509 42.3289 135.507 -242.449 PRESSAVG: 488240 -19.3446 -53.6292 6.47113 -27.8972 69.3404 -3.39457 -4.23488 72.5952 -43.4329 GPRESSAVG: 488240 -14.5514 -51.5514 13.8605 -24.949 64.9176 -1.20511 -5.42948 77.9313 -42.8112 TIMING: 488240 CPU: 1476.89, 0.00294567/step Wall: 1476.89, 0.00294568/step, 0.00962254 hours remaining, 208.371094 MB of memory in use. ENERGY: 488240 735.3124 2086.3885 1970.1177 123.5940 -205570.9914 17241.7315 109.3819 0.0000 34454.2530 -148850.2123 300.8976 -183304.4652 -148756.3993 300.7401 -267.1539 -236.5101 556810.9388 2.1877 2.5183 PRESSURE: 488280 -112.901 -131.922 26.2102 -136.316 -214.067 -137.807 37.6282 -166.212 -136.276 GPRESSURE: 488280 -118.21 -109.964 61.9012 -49.4301 -162.299 -98.7821 96.9755 -144.076 -89.8227 PRESSAVG: 488280 47.4746 -0.75454 67.7759 6.96749 -34.4588 -20.137 88.2538 -39.5061 -43.9906 GPRESSAVG: 488280 45.312 -4.65898 63.926 5.41512 -24.9608 -18.8182 92.3113 -39.4243 -51.1766 TIMING: 488280 CPU: 1477.01, 0.00288685/step Wall: 1477.01, 0.00288684/step, 0.00939828 hours remaining, 208.371094 MB of memory in use. ENERGY: 488280 740.0185 2063.9796 1971.0378 123.5336 -205514.8989 17392.6722 109.8646 0.0000 34283.0725 -148830.7202 299.4026 -183113.7926 -148737.1049 300.2846 -154.4145 -123.4439 557252.7151 -10.3250 -10.2751 LDB: ============= START OF LOAD BALANCING ============== 1480.42 LDB: ============== END OF LOAD BALANCING =============== 1480.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1480.42 PRESSURE: 488320 -153.207 -37.1092 -16.97 -35.7643 146.582 66.8644 -30.1662 105.389 -1.28377 GPRESSURE: 488320 -64.4475 -28.8486 -108.02 14.4985 148.316 33.5596 37.4241 92.0779 -5.62493 PRESSAVG: 488320 40.0222 -7.52156 5.60033 -13.7025 -50.3749 -58.4114 7.52221 -58.7848 21.5164 GPRESSAVG: 488320 41.2544 -7.28895 12.2002 -9.69724 -53.4535 -47.2442 -0.562321 -65.7699 22.0604 TIMING: 488320 CPU: 1477.12, 0.00294749/step Wall: 1477.12, 0.00294749/step, 0.00956296 hours remaining, 207.734375 MB of memory in use. ENERGY: 488320 721.0440 2076.1759 1970.5401 125.3662 -205828.2680 17712.3633 119.4638 0.0000 34382.1032 -148721.2115 300.2675 -183103.3147 -148619.6964 300.4786 -2.6365 26.0812 556711.9918 3.7212 3.2871 PRESSURE: 488360 -136.643 -82.6609 -99.5805 -118.248 83.203 221.51 -172.428 125.074 -195.711 GPRESSURE: 488360 -136.086 17.5142 -80.4709 -170.106 155.349 159.801 -95.7833 142.59 -170.016 PRESSAVG: 488360 -24.9086 164.129 -22.5381 146.972 29.1748 -9.53091 -64.761 -36.9156 -95.7002 GPRESSAVG: 488360 -22.9243 157.053 -22.1967 147.585 32.0014 -20.031 -54.1663 -34.6433 -100.593 TIMING: 488360 CPU: 1477.24, 0.00290042/step Wall: 1477.24, 0.00290042/step, 0.00937803 hours remaining, 207.734375 MB of memory in use. ENERGY: 488360 758.2408 2113.7484 1951.6132 114.3532 -205854.7630 17664.3078 125.9994 0.0000 34397.2964 -148729.2036 300.4001 -183126.5000 -148636.6690 300.2825 -83.0504 -50.2513 556927.3801 -30.4780 -30.5054 LDB: ============= START OF LOAD BALANCING ============== 1480.71 LDB: Largest compute 4827 load 0.028213 is 23.9% of average load 0.117886 LDB: Average compute 0.001719 is 1.5% of average load 0.117886 LDB: TIME 1480.71 LOAD: AVG 0.117886 MAX 0.162311 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.734 MB LDB: TIME 1480.71 LOAD: AVG 0.117886 MAX 0.162311 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: TIME 1480.71 LOAD: AVG 0.117886 MAX 0.162311 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: ============== END OF LOAD BALANCING =============== 1480.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1480.72 PRESSURE: 488400 115.501 146.085 25.7879 81.252 -7.71963 -36.4 -69.9007 -113.748 29.9806 GPRESSURE: 488400 138.61 194.936 26.7189 70.2642 22.0252 -72.7316 -108.749 -102.552 53.9649 PRESSAVG: 488400 -35.0129 -1.28423 35.9102 -44.9814 164.986 199.044 -50.3687 96.2123 7.38793 GPRESSAVG: 488400 -41.5449 3.56578 26.4035 -48.4642 160.596 198.036 -53.8799 91.1855 16.7696 TIMING: 488400 CPU: 1477.36, 0.00310433/step Wall: 1477.36, 0.00310433/step, 0.0100029 hours remaining, 208.503906 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: 488400 721.8322 2074.2702 1968.7091 112.8820 -206001.4182 17741.2618 116.1327 0.0000 34427.4623 -148838.8680 300.6636 -183266.3303 -148748.6571 300.4321 45.9206 71.5335 554962.4689 45.7870 45.2737 PRESSURE: 488440 208.202 42.6167 -127.653 -36.3457 234.078 93.2445 -195.967 30.0627 300.236 GPRESSURE: 488440 206.473 73.6636 -51.8766 -37.5101 285.817 42.8589 -202.752 102.43 345.867 PRESSAVG: 488440 -51.1052 104.937 16.0517 26.0761 129.213 15.257 -62.1237 -44.7653 -108.305 GPRESSAVG: 488440 -50.0711 100.312 20.5791 31.84 129.198 18.964 -68.7448 -36.9578 -110.412 TIMING: 488440 CPU: 1477.48, 0.00290483/step Wall: 1477.48, 0.00290483/step, 0.00932772 hours remaining, 208.574219 MB of memory in use. ENERGY: 488440 685.4162 2023.4929 1959.5883 104.3872 -206341.7692 18096.9004 116.4772 0.0000 34547.7243 -148807.7826 301.7139 -183355.5069 -148708.2239 300.1698 247.5057 279.3858 554784.9948 -10.0659 -10.4285 PRESSURE: 488480 125.672 157.513 -36.0139 108.306 116.531 -79.2687 -21.516 -128.084 129.148 GPRESSURE: 488480 219.115 177.048 -46.352 92.4921 109.315 -127.999 -76.6935 -73.4824 137.049 PRESSAVG: 488480 44.9369 145.089 23.3342 81.1391 -9.3759 71.5191 -15.5929 18.7458 20.3652 GPRESSAVG: 488480 48.7446 152.197 22.4198 79.8869 -12.9813 67.8387 -6.58802 16.5026 21.5145 TIMING: 488480 CPU: 1477.6, 0.00289799/step Wall: 1477.6, 0.00289799/step, 0.00927358 hours remaining, 208.574219 MB of memory in use. ENERGY: 488480 729.3300 2083.2346 1961.4145 109.3951 -206085.1804 17794.0025 124.6927 0.0000 34470.8206 -148812.2903 301.0423 -183283.1109 -148719.5410 300.7573 123.7835 155.1595 555095.2931 18.6421 19.0926 PRESSURE: 488520 11.3599 -46.4015 -95.8772 -44.5712 -87.9218 103.899 -78.1781 121.624 -257.636 GPRESSURE: 488520 15.0241 -10.627 -57.0434 -18.1012 -45.698 79.5381 -93.6494 160.257 -210.727 PRESSAVG: 488520 107.688 45.5813 -12.4085 23.0555 84.0168 -19.4568 17.565 -22.3928 -112.558 GPRESSAVG: 488520 103.358 44.1608 -6.16191 20.4384 90.1184 -18.9521 13.581 -18.8894 -114.182 TIMING: 488520 CPU: 1477.71, 0.00289669/step Wall: 1477.71, 0.00289669/step, 0.00923723 hours remaining, 208.574219 MB of memory in use. ENERGY: 488520 749.2808 2031.0004 1963.8376 116.3327 -205867.0892 17712.7764 112.6720 0.0000 34293.2751 -148887.9141 299.4917 -183181.1893 -148797.6616 300.0479 -111.3995 -80.4671 555800.1207 26.3825 26.4315 PRESSURE: 488560 183.761 -21.0718 -120.755 1.55548 -56.4439 133.951 -132.821 141.576 -24.5961 GPRESSURE: 488560 194.062 -13.362 -140.545 28.7778 -38.2607 172.326 -105.826 84.0331 37.5937 PRESSAVG: 488560 49.0281 -48.697 -81.2896 -32.3475 14.08 42.7216 -77.1779 56.1977 -77.7226 GPRESSAVG: 488560 46.4345 -49.442 -74.8909 -29.1584 14.6064 30.5051 -84.7143 53.1754 -77.2644 TIMING: 488560 CPU: 1477.83, 0.00290784/step Wall: 1477.83, 0.00290783/step, 0.00924045 hours remaining, 208.574219 MB of memory in use. ENERGY: 488560 721.0599 2134.1991 1973.3030 101.9659 -205949.8145 17733.1542 123.1275 0.0000 34317.8677 -148845.1372 299.7065 -183163.0049 -148746.5815 299.6259 34.2402 64.4650 555444.2901 -4.8715 -5.4078 PRESSURE: 488600 163.562 99.5235 147.929 107.908 140.487 172.188 138.234 58.6907 -52.856 GPRESSURE: 488600 216.415 107.956 117.985 116.521 175.88 137.098 88.5589 113.445 -46.5989 PRESSAVG: 488600 52.9706 -23.2771 -23.108 -12.3004 51.5414 158.367 -41.5811 105.611 51.6535 GPRESSAVG: 488600 53.078 -18.0807 -35.9963 -20.8555 50.8398 172.816 -37.2868 92.8865 51.5833 TIMING: 488600 CPU: 1477.95, 0.00292528/step Wall: 1477.95, 0.00292528/step, 0.00926339 hours remaining, 208.574219 MB of memory in use. ENERGY: 488600 739.6865 2160.1876 1939.8261 115.9039 -205885.8433 17705.8956 122.4532 0.0000 34187.8524 -148914.0380 298.5710 -183101.8904 -148818.6285 299.0783 83.7309 115.2321 555087.4399 52.0551 51.8337 PRESSURE: 488640 303.442 -66.6819 39.7302 -11.9894 127.994 130.046 144.514 60.6071 29.7966 GPRESSURE: 488640 334.135 -92.9407 4.34394 41.4529 192.919 147.006 104.464 32.6926 45.1816 PRESSAVG: 488640 42.1795 -1.97628 -26.529 32.7954 70.6175 155.523 20.1521 59.1917 -127.186 GPRESSAVG: 488640 48.0665 -12.0292 -24.6591 41.2648 68.8712 148.42 30.363 68.9127 -130.243 TIMING: 488640 CPU: 1478.06, 0.0029092/step Wall: 1478.06, 0.00290919/step, 0.00918012 hours remaining, 208.574219 MB of memory in use. ENERGY: 488640 715.8208 2046.8117 1939.9845 121.6141 -206098.3071 17946.8901 111.5781 0.0000 34295.9137 -148919.6940 299.5147 -183215.6078 -148816.8539 298.9621 153.7442 190.7452 555060.8191 -4.7963 -4.4350 PRESSURE: 488680 118.226 -185.453 -244.583 -95.9894 -269.986 233.453 -60.2231 193.236 -281.334 GPRESSURE: 488680 153.599 -173.527 -263.807 -137.804 -251.79 240.437 -98.4897 160.212 -225.277 PRESSAVG: 488680 125.128 -28.4423 -205.677 42.1072 -15.5249 83.2288 -55.7456 34.3764 -178.549 GPRESSAVG: 488680 121.205 -19.7605 -211.554 30.1436 -17.9974 85.2285 -71.0386 32.4474 -173.502 TIMING: 488680 CPU: 1478.18, 0.00291581/step Wall: 1478.18, 0.00291582/step, 0.00916862 hours remaining, 208.574219 MB of memory in use. ENERGY: 488680 766.8521 2065.2949 1967.6193 108.0393 -205649.1491 17541.9989 106.7292 0.0000 34221.1193 -148871.4961 298.8615 -183092.6154 -148770.4983 299.0775 -144.3647 -107.8225 555672.9335 -22.9822 -23.4313 PRESSURE: 488720 -73.4504 -30.3434 -203.414 53.5989 -82.5131 156.147 -85.0256 89.6802 -33.6721 GPRESSURE: 488720 -51.7883 -129.776 -195.241 113.266 -28.0032 130.137 -15.7174 109.479 -10.1887 PRESSAVG: 488720 53.7055 -85.4638 -227.897 12.9751 -146.835 49.9849 -61.5771 -1.07856 111.647 GPRESSAVG: 488720 56.4693 -93.5348 -225.567 22.2738 -145.09 59.3245 -54.0822 -5.73874 106.855 TIMING: 488720 CPU: 1478.3, 0.00293115/step Wall: 1478.3, 0.00293115/step, 0.00918427 hours remaining, 208.574219 MB of memory in use. ENERGY: 488720 710.9869 2135.1001 1941.3430 109.3452 -206057.7335 17648.1221 112.3872 0.0000 34452.0346 -148948.4145 300.8782 -183400.4491 -148856.7021 300.0936 -63.2119 -29.9934 554894.0864 6.1727 6.0784 PRESSURE: 488760 69.0817 -228.875 -142.274 -186.209 -33.1472 97.4846 -118.715 163.837 179.253 GPRESSURE: 488760 77.9765 -125.531 -143.173 -227.715 16.9742 70.7746 -92.1129 129.451 216.747 PRESSAVG: 488760 -28.3055 -123.57 -171.878 -63.683 -32.3654 18.5292 -106.566 11.6677 163.056 GPRESSAVG: 488760 -33.6443 -121.733 -174.872 -64.0325 -32.8442 5.14332 -101.628 23.9421 170.198 TIMING: 488760 CPU: 1478.41, 0.00292756/step Wall: 1478.41, 0.00292756/step, 0.00914048 hours remaining, 208.574219 MB of memory in use. ENERGY: 488760 733.6917 2004.2966 1976.2465 119.1790 -205805.7827 17668.6332 119.6461 0.0000 34219.2569 -148964.8326 298.8453 -183184.0895 -148869.6764 299.5549 71.7293 103.8993 555665.3166 34.1285 34.5697 PRESSURE: 488800 211.512 136.666 -122.24 94.4579 -16.646 -78.0892 -221.423 22.1407 229.811 GPRESSURE: 488800 260.798 181.827 -140.628 91.8357 29.1041 -80.2442 -208.15 55.8074 219.803 PRESSAVG: 488800 -62.6827 -65.0309 -46.2095 -67.0211 6.99617 -53.233 -110.743 48.9802 54.0279 GPRESSAVG: 488800 -57.6616 -59.7411 -40.0381 -74.7353 10.5812 -50.1401 -123.784 45.6726 45.0899 TIMING: 488800 CPU: 1478.53, 0.00300681/step Wall: 1478.53, 0.00300681/step, 0.00935453 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 488800 725.2107 2098.1663 1968.1699 112.6260 -206040.8966 17757.7830 115.6996 0.0000 34283.7828 -148979.4583 299.4088 -183263.2411 -148880.2788 299.0478 141.5592 169.9015 555169.2497 -0.5529 -0.6635 PRESSURE: 488840 67.6236 6.80563 103.883 -36.9434 -77.5625 18.4476 -7.11884 34.9825 214.613 GPRESSURE: 488840 41.9751 151.852 127.187 -68.0781 -31.1716 25.0503 -1.87848 54.2595 289.352 PRESSAVG: 488840 -25.0846 38.1508 57.7537 -4.69355 -83.4953 37.4421 -47.0001 92.3303 97.2727 GPRESSAVG: 488840 -29.5726 34.3553 59.6502 6.66468 -87.9269 45.249 -36.1025 85.21 104.815 TIMING: 488840 CPU: 1478.65, 0.00293784/step Wall: 1478.65, 0.00293784/step, 0.0091073 hours remaining, 208.574219 MB of memory in use. ENERGY: 488840 749.1691 2049.7741 1966.4455 123.2824 -206052.7880 17818.5617 115.4026 0.0000 34293.8600 -148936.2927 299.4968 -183230.1527 -148840.6002 299.5963 68.2248 100.0517 555512.0197 -3.7691 -4.2281 PRESSURE: 488880 253.66 13.4379 32.8838 -24.3711 275.077 34.8126 -14.4714 -38.5462 -75.182 GPRESSURE: 488880 293.497 145.944 18.117 -77.6987 254.286 98.8679 40.9734 -92.521 -2.15426 PRESSAVG: 488880 -146.112 1.81673 44.2826 -49.2848 85.3912 60.977 -42.114 37.6943 -86.201 GPRESSAVG: 488880 -140.957 9.05636 47.3564 -54.7976 82.7697 60.5165 -47.3287 34.4589 -89.0135 TIMING: 488880 CPU: 1478.77, 0.00290813/step Wall: 1478.77, 0.00290813/step, 0.00898288 hours remaining, 208.574219 MB of memory in use. ENERGY: 488880 724.2221 2055.6488 1969.4287 130.8521 -206080.4931 17895.6703 116.8690 0.0000 34329.7022 -148858.0999 299.8098 -183187.8020 -148763.8964 299.4967 151.1851 181.8763 554880.8305 -48.9738 -49.0668 PRESSURE: 488920 -163.505 41.3153 -115.209 1.2189 -193.699 126.278 -57.7813 14.452 -26.1826 GPRESSURE: 488920 -173.613 121.151 -146.47 -58.4079 -163.441 118.36 18.3593 15.1434 58.2274 PRESSAVG: 488920 27.6595 47.0909 35.253 11.9921 28.3329 15.1161 51.6371 -86.1369 -35.0528 GPRESSAVG: 488920 24.9931 52.8198 25.6283 5.51058 31.6512 18.4768 57.7401 -84.3015 -36.0021 TIMING: 488920 CPU: 1478.88, 0.00289021/step Wall: 1478.88, 0.00289021/step, 0.00889544 hours remaining, 208.574219 MB of memory in use. ENERGY: 488920 726.0399 2050.9701 1954.2976 125.8643 -205740.4722 17589.9729 111.7050 0.0000 34415.1484 -148766.4741 300.5561 -183181.6225 -148672.4404 300.5785 -127.7953 -92.9421 555969.8176 6.9799 6.8807 PRESSURE: 488960 -124.691 -26.4328 -103.836 -43.186 -220.137 11.7729 34.6085 -19.4903 6.30053 GPRESSURE: 488960 -66.0009 6.81691 -45.6343 -135.486 -208.558 -61.7948 -47.2811 52.7392 21.9208 PRESSAVG: 488960 12.8995 16.9034 -11.3147 -12.8661 6.07604 9.79791 78.0266 -71.0339 -42.3701 GPRESSAVG: 488960 19.1375 7.39591 -8.54861 -0.0919681 4.606 0.465686 73.2837 -63.1798 -46.5664 TIMING: 488960 CPU: 1479, 0.00291531/step Wall: 1479, 0.00291531/step, 0.00894028 hours remaining, 208.574219 MB of memory in use. ENERGY: 488960 774.8332 2056.4120 1967.2203 114.5449 -205739.6217 17636.1100 117.2491 0.0000 34362.3028 -148710.9493 300.0945 -183073.2522 -148609.2371 300.2315 -112.8425 -84.2128 555611.9601 -7.7982 -7.6076 PRESSURE: 489000 -238.426 -27.8884 -333.029 -4.59244 80.4848 -373.048 -157.189 -286.223 -10.9223 GPRESSURE: 489000 -170.046 -29.3708 -269.932 -99.6894 77.3082 -418.022 -241 -254.645 15.7708 PRESSAVG: 489000 9.36339 -7.81402 -146.56 -1.51589 -27.4394 -153.868 19.7358 -101.792 3.99425 GPRESSAVG: 489000 4.79993 -3.35797 -150.299 -9.68763 -24.9311 -147.404 19.5736 -99.6311 5.76822 TIMING: 489000 CPU: 1479.12, 0.00294407/step Wall: 1479.12, 0.00294407/step, 0.00899577 hours remaining, 208.574219 MB of memory in use. ENERGY: 489000 771.9278 2103.2468 1984.2030 108.2022 -205739.2076 17608.2500 117.9323 0.0000 34364.8238 -148680.6217 300.1166 -183045.4455 -148597.7606 301.0512 -56.2880 -25.6556 554961.8859 -4.6939 -4.7877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 489000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 489000 WRITING COORDINATES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 489000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 489040 -280.253 65.2569 -103.962 101.524 -188.703 -275.232 13.2422 -153.698 -134.322 GPRESSURE: 489040 -249.027 19.3531 -92.346 104.889 -156.297 -258.017 7.18854 -130.4 -90.7116 PRESSAVG: 489040 -62.7707 57.7398 -115.71 94.0748 -21.8814 -213.703 27.9275 -111.209 94.5492 GPRESSAVG: 489040 -66.1837 51.9315 -116.822 100.161 -23.0954 -220.349 33.6472 -107.29 99.3312 TIMING: 489040 CPU: 1479.27, 0.00379889/step Wall: 1479.27, 0.00379889/step, 0.0115655 hours remaining, 208.574219 MB of memory in use. ENERGY: 489040 781.9380 2098.9673 1973.9576 121.0468 -205529.7113 17316.3858 114.6235 0.0000 34294.3748 -148828.4175 299.5013 -183122.7923 -148731.3082 301.2156 -201.0928 -165.3454 555120.8358 3.2990 3.3507 PRESSURE: 489080 129.42 38.5605 -56.5046 46.3575 -197.274 -110.833 30.6632 -30.0606 -55.9478 GPRESSURE: 489080 143.333 58.4584 -55.1768 -42.6612 -159.382 -101.705 31.2277 -34.4024 -8.55341 PRESSAVG: 489080 -66.6617 -59.8041 -51.7205 -34.2648 28.2266 -164.552 44.9732 -71.2615 228.273 GPRESSAVG: 489080 -60.291 -54.5265 -46.2097 -43.9785 23.2037 -161.666 39.4513 -79.3541 227.756 TIMING: 489080 CPU: 1479.39, 0.00296376/step Wall: 1479.39, 0.00296376/step, 0.00899007 hours remaining, 208.574219 MB of memory in use. ENERGY: 489080 713.9306 2077.4445 1952.5545 125.4882 -205865.4013 17513.4610 115.5252 0.0000 34480.3693 -148886.6280 301.1256 -183366.9972 -148785.6124 300.1813 -41.2672 -8.2010 555780.9663 63.2793 63.5562 PRESSURE: 489120 -165.276 -144.332 -155.508 -200.986 42.1316 -52.1787 -69.7066 -22.6608 3.83689 GPRESSURE: 489120 -149.361 -127.698 -116.506 -92.9123 25.6171 -12.5429 -31.2438 -85.3994 103.135 PRESSAVG: 489120 -110.344 73.2138 -69.9563 48.8712 64.0651 -20.1083 17.0068 46.6416 60.2081 GPRESSAVG: 489120 -111.42 72.9556 -63.9411 61.0485 65.0517 -19.3038 9.71138 42.9362 60.211 TIMING: 489120 CPU: 1479.51, 0.00296135/step Wall: 1479.51, 0.00296135/step, 0.00894986 hours remaining, 208.574219 MB of memory in use. ENERGY: 489120 741.1236 2066.1322 1968.6671 125.3246 -205875.7164 17657.3064 110.9525 0.0000 34338.0880 -148868.1221 299.8831 -183206.2101 -148766.3337 300.7036 -39.7690 -6.8697 555691.2726 4.6431 4.6144 PRESSURE: 489160 -120.533 306.711 -131.429 230.196 -71.6242 15.5632 -58.9317 68.2564 -291.088 GPRESSURE: 489160 -137.775 387.144 -179.24 200.266 -32.5211 -18.2543 -50.8266 93.8499 -218.461 PRESSAVG: 489160 -159.553 134.834 -51.3625 61.7408 23.5757 -4.50322 38.9331 13.7578 24.6072 GPRESSAVG: 489160 -162.38 133.268 -58.9148 48.2186 25.8213 -14.0365 48.4007 19.1669 24.9123 TIMING: 489160 CPU: 1479.63, 0.00296806/step Wall: 1479.63, 0.00296806/step, 0.00893716 hours remaining, 208.574219 MB of memory in use. ENERGY: 489160 746.1519 2095.1736 1940.0420 111.9779 -205824.3999 17600.0195 110.1601 0.0000 34452.8444 -148768.0305 300.8853 -183220.8749 -148673.1576 300.4754 -161.0815 -129.5856 556012.7514 -37.1235 -37.2155 PRESSURE: 489200 -109.768 -76.9956 225.165 -94.7248 122.244 99.3028 125.674 188.041 -428.975 GPRESSURE: 489200 -54.4189 -16.8012 245.439 -149.265 176.985 102.513 179.259 186.673 -442.07 PRESSAVG: 489200 53.1094 128.614 4.89091 82.2787 171.303 -18.2917 -6.97948 71.5934 -246.67 GPRESSAVG: 489200 56.7402 124.395 7.18812 88.012 171.418 -24.5109 7.81313 77.8461 -249.94 TIMING: 489200 CPU: 1479.74, 0.00297051/step Wall: 1479.74, 0.00297051/step, 0.00891153 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 489200 734.8168 2004.1847 1956.1846 108.7986 -205660.2545 17594.1366 106.3194 0.0000 34480.1595 -148675.6543 301.1238 -183155.8138 -148579.6913 300.7563 -138.8331 -106.5014 556051.8846 -7.4191 -7.2606 PRESSURE: 489240 47.0165 118.747 104.384 152.755 113.518 -0.95331 -88.9756 9.92681 -175.021 GPRESSURE: 489240 88.9486 42.2064 145.963 243.508 174.72 -42.9447 -88.4972 -36.4186 -183.19 PRESSAVG: 489240 50.434 61.7776 114.969 79.9857 141.105 -17.8109 -52.3759 21.9187 -205.609 GPRESSAVG: 489240 49.118 67.3002 120.807 89.3648 147.492 -7.69189 -69.4059 9.77276 -211.544 TIMING: 489240 CPU: 1479.86, 0.0029615/step Wall: 1479.86, 0.0029615/step, 0.00885158 hours remaining, 208.574219 MB of memory in use. ENERGY: 489240 698.0472 2071.9210 1972.0745 115.7863 -206133.0418 17863.2863 122.6064 0.0000 34515.6575 -148773.6626 301.4338 -183289.3201 -148668.4051 300.8915 -4.8286 26.8261 555254.4222 -4.6899 -4.9778 PRESSURE: 489280 286.367 27.9283 177.031 48.47 132.254 17.9233 56.9478 -19.8862 -162.826 GPRESSURE: 489280 317.051 25.6651 148.604 -59.5009 154.81 125.481 77.0848 -25.9278 -108.076 PRESSAVG: 489280 106.025 98.3893 78.1355 127.467 125.633 30.4819 -84.7797 19.2607 -303.487 GPRESSAVG: 489280 104.632 91.8095 71.151 123.998 117.305 31.4143 -89.176 21.0035 -293.011 TIMING: 489280 CPU: 1479.98, 0.00294579/step Wall: 1479.98, 0.00294579/step, 0.00877191 hours remaining, 208.574219 MB of memory in use. ENERGY: 489280 732.4488 2115.4155 1966.0226 111.5247 -206183.4949 17979.8616 125.2987 0.0000 34348.1717 -148804.7514 299.9711 -183152.9231 -148709.9826 300.9207 85.2648 121.2615 555367.4892 -23.9430 -23.6913 PRESSURE: 489320 -113.996 -143.927 146.654 -76.2496 60.1838 -77.7428 65.129 -79.0759 146.513 GPRESSURE: 489320 -62.6195 -119.669 220.301 -77.8922 88.7808 -117.527 86.0406 -122.365 171.6 PRESSAVG: 489320 40.5499 -34.3242 68.9355 14.7214 -95.4061 -13.1677 -17.957 -37.6945 76.5677 GPRESSAVG: 489320 46.4423 -24.313 68.4056 12.8665 -92.985 -13.2645 -20.0789 -30.4079 68.3578 TIMING: 489320 CPU: 1480.1, 0.00294249/step Wall: 1480.1, 0.00294249/step, 0.00872938 hours remaining, 208.574219 MB of memory in use. ENERGY: 489320 734.7551 2045.8836 1963.0078 126.9303 -206346.1788 17849.7486 123.5146 0.0000 34613.7377 -148888.6011 302.2904 -183502.3389 -148790.6008 300.6944 30.9005 65.9205 555345.9388 7.2372 7.2717 PRESSURE: 489360 -424.185 -275.924 -40.9965 -227.767 -141.797 -107.804 -152.264 -72.1521 308.522 GPRESSURE: 489360 -324.654 -212.43 -10.8002 -290.898 -194.178 -100.187 -78.1742 -3.58606 366.864 PRESSAVG: 489360 -67.3691 -150.518 89.8859 -98.7517 -47.31 -153.022 -2.93391 -135.458 146.627 GPRESSAVG: 489360 -71.589 -164.427 82.8692 -96.0401 -47.6086 -167.349 19.8805 -128.512 151.741 TIMING: 489360 CPU: 1480.22, 0.00293467/step Wall: 1480.22, 0.00293467/step, 0.00867358 hours remaining, 208.574219 MB of memory in use. ENERGY: 489360 735.3181 2062.9822 1959.1396 114.6940 -205926.0450 17568.0443 117.1397 0.0000 34482.5340 -148886.1932 301.1445 -183368.7271 -148789.7470 301.1906 -85.8201 -50.6557 556026.4155 10.6494 10.8478 PRESSURE: 489400 -90.7759 -108.67 119.597 -86.2984 -289.895 -139.338 22.874 -34.2659 -65.4042 GPRESSURE: 489400 -46.8075 -146.366 125.348 -100.657 -241.639 -126.64 -28.0008 37.989 -55.3834 PRESSAVG: 489400 -53.1978 -45.9664 116.823 -1.6755 -59.3264 -3.04299 -8.57314 62.5323 107.383 GPRESSAVG: 489400 -55.2213 -42.2336 127.549 -6.99793 -56.7951 9.3699 -23.1095 57.1272 107.407 TIMING: 489400 CPU: 1480.33, 0.00294362/step Wall: 1480.33, 0.00294362/step, 0.00866733 hours remaining, 208.574219 MB of memory in use. ENERGY: 489400 745.4227 2087.3524 1978.3003 128.8859 -205904.9563 17633.9202 113.3753 0.0000 34267.9082 -148949.7913 299.2702 -183217.6994 -148851.1234 300.2150 -148.6916 -114.6099 556873.8555 -1.7139 -1.5365 PRESSURE: 489440 -385.746 87.7962 62.043 78.5319 44.0919 -251.639 3.99665 -153.992 -121.033 GPRESSURE: 489440 -306.176 67.7362 35.9941 132.473 33.4776 -257.688 60.323 -41.9807 -90.1522 PRESSAVG: 489440 -17.6797 43.8 136.92 46.7487 51.6348 -140.684 66.7724 -27.747 -48.6788 GPRESSAVG: 489440 -13.6934 49.3496 129.327 40.8164 47.7466 -136.513 78.3744 -26.7472 -48.4728 TIMING: 489440 CPU: 1480.45, 0.00292897/step Wall: 1480.45, 0.00292896/step, 0.00859163 hours remaining, 208.574219 MB of memory in use. ENERGY: 489440 758.8674 2097.1316 1945.7568 127.2912 -206051.0581 17643.3451 117.3481 0.0000 34343.3056 -149018.0122 299.9286 -183361.3178 -148918.4016 299.6560 -154.2291 -120.9501 556858.4570 -4.9079 -4.8065 PRESSURE: 489480 -114.477 -52.4846 -82.0493 -49.3867 -100.132 -174.879 -109.989 -92.2322 -155.812 GPRESSURE: 489480 -116.284 -24.1319 -78.3662 -72.0105 -32.6639 -182.106 -102.212 -48.7117 -112.403 PRESSAVG: 489480 -39.8909 -44.477 27.4342 -49.1255 165.819 -32.9036 -7.86323 56.5259 -136.327 GPRESSAVG: 489480 -49.3845 -41.1868 37.9162 -47.2627 169.009 -38.4159 -20.5233 55.3646 -131.002 TIMING: 489480 CPU: 1480.57, 0.00292716/step Wall: 1480.57, 0.00292717/step, 0.00855383 hours remaining, 208.574219 MB of memory in use. ENERGY: 489480 699.1803 2093.0944 1990.6473 123.7084 -205762.4318 17506.0164 112.0998 0.0000 34198.6286 -149039.0567 298.6651 -183237.6853 -148941.6138 299.3536 -123.4737 -87.1169 557018.4939 -3.4662 -3.7926 PRESSURE: 489520 -113.515 34.3703 -112.389 49.4478 73.5813 -129.779 -20.8463 -50.4043 -68.8971 GPRESSURE: 489520 -71.4855 31.6811 -105.096 7.35632 101.663 -55.9647 -40.2103 -75.8805 -41.8444 PRESSAVG: 489520 -93.7664 19.5196 8.19561 25.0877 -23.8378 -175.382 27.974 -80.9223 42.7143 GPRESSAVG: 489520 -89.7026 11.3267 1.42439 25.4411 -23.7625 -177.645 34.4854 -86.4166 38.376 TIMING: 489520 CPU: 1480.68, 0.00292312/step Wall: 1480.68, 0.00292312/step, 0.00850954 hours remaining, 208.574219 MB of memory in use. ENERGY: 489520 739.8814 2052.5345 1970.5111 114.6225 -205822.1809 17486.8939 109.2159 0.0000 34332.6326 -149015.8890 299.8354 -183348.5216 -148923.9511 299.0449 -36.2769 -3.8891 556322.8094 -24.9633 -25.0297 PRESSURE: 489560 118.839 -145.11 -40.3307 -108.672 12.6103 -50.2946 97.3215 -2.72712 109.36 GPRESSURE: 489560 157.776 -43.7889 -73.5504 -94.5272 91.7957 7.50013 84.9507 -59.8756 95.7301 PRESSAVG: 489560 38.5208 -89.2761 -54.4148 -60.8359 4.09102 69.5844 68.9906 118.474 -0.429731 GPRESSAVG: 489560 44.0389 -82.9503 -48.2561 -57.4702 -0.248497 71.3117 61.529 121.263 -0.585377 TIMING: 489560 CPU: 1480.8, 0.00296425/step Wall: 1480.8, 0.00296425/step, 0.00859632 hours remaining, 208.574219 MB of memory in use. ENERGY: 489560 698.2701 2094.6494 1965.1220 120.3588 -206062.5757 17763.4825 114.4873 0.0000 34304.5816 -149001.6241 299.5904 -183306.2056 -148905.8684 298.9281 80.2700 115.1006 556674.5574 14.0607 14.4017 PRESSURE: 489600 70.04 -33.6658 -124.816 -26.814 163.919 -28.7693 -20.5183 -29.6566 150.954 GPRESSURE: 489600 156.259 0.0925016 -50.0116 -60.4037 165.642 -6.73417 28.7794 -41.7233 176.004 PRESSAVG: 489600 25.8215 -21.3175 -110.866 6.51289 -85.0529 -51.4793 16.0278 -17.3647 -9.00759 GPRESSAVG: 489600 30.9274 -20.9284 -101.57 4.88984 -85.1029 -53.7219 11.4218 -21.0747 -13.1399 TIMING: 489600 CPU: 1480.92, 0.00298049/step Wall: 1480.92, 0.00298049/step, 0.00861029 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 489600 726.6546 2041.5108 1963.4311 123.2899 -206214.2182 17864.5058 116.8818 0.0000 34320.0229 -149057.9213 299.7253 -183377.9443 -148964.6830 298.0280 128.3041 165.9684 555807.1151 -22.7463 -22.4385 PRESSURE: 489640 -73.0747 -151.252 -140.41 -125.506 -229.827 202.438 -60.2082 194.913 85.1359 GPRESSURE: 489640 -60.0365 -82.5292 -104.731 -187.668 -167.521 219.963 -40.702 94.9537 106.318 PRESSAVG: 489640 40.5814 -81.7278 -50.0962 -71.8023 -93.4142 22.7594 45.1208 21.1259 223.64 GPRESSAVG: 489640 34.0742 -84.7994 -55.9966 -76.8498 -93.6462 35.5117 45.1269 18.149 229.444 TIMING: 489640 CPU: 1481.04, 0.00294396/step Wall: 1481.04, 0.00294396/step, 0.00847207 hours remaining, 208.574219 MB of memory in use. ENERGY: 489640 740.9931 2062.8975 1968.3214 124.6514 -205947.8661 17672.4182 116.9463 0.0000 34257.3901 -149004.2481 299.1783 -183261.6382 -148914.3933 299.8097 -72.5887 -40.4129 555785.8752 56.9359 56.6240 PRESSURE: 489680 -204.912 107.842 -153.439 176.719 -64.7944 163.694 -75.7442 58.2296 -150.624 GPRESSURE: 489680 -126.773 136.189 -115.102 200.192 -116.11 168.365 -70.999 66.957 -70.5209 PRESSAVG: 489680 7.78154 41.3431 -56.7332 88.1891 -99.7171 166.376 24.9478 99.6754 -1.15205 GPRESSAVG: 489680 6.22449 40.4593 -55.1889 93.7724 -102.781 164.808 26.6413 101.709 3.42843 TIMING: 489680 CPU: 1481.16, 0.00294575/step Wall: 1481.16, 0.00294576/step, 0.0084445 hours remaining, 208.574219 MB of memory in use. ENERGY: 489680 746.8390 2029.8583 1988.2590 123.4076 -205864.3771 17485.2463 107.9135 0.0000 34403.1112 -148979.7423 300.4509 -183382.8535 -148881.1451 299.8063 -140.1101 -104.4681 555291.7599 -31.0292 -31.0426 PRESSURE: 489720 -99.6068 -54.05 -23.4724 9.98035 -181.231 319.28 43.6645 91.3809 -88.7405 GPRESSURE: 489720 -111.82 -21.1128 -34.066 61.0342 -106.131 236.466 110.951 146.074 -40.8348 PRESSAVG: 489720 117.237 -45.7326 -161.249 27.9353 95.3011 274.548 -87.4835 99.8489 -144.427 GPRESSAVG: 489720 118.663 -41.6486 -161.338 30.155 96.4036 267.949 -83.5971 107.998 -146.929 TIMING: 489720 CPU: 1481.27, 0.00292797/step Wall: 1481.27, 0.00292797/step, 0.00836098 hours remaining, 208.574219 MB of memory in use. ENERGY: 489720 721.0230 2081.3459 1961.5809 121.7509 -206051.5759 17596.1513 115.5144 0.0000 34436.5161 -149017.6935 300.7427 -183454.2096 -148926.3009 300.0767 -123.1929 -86.2619 554723.2404 22.7036 22.7125 PRESSURE: 489760 34.3707 -27.5511 -89.153 -7.5645 169.164 37.7929 -24.3843 -147.659 -340.323 GPRESSURE: 489760 46.7624 -36.1469 -21.8264 59.7854 186.46 6.58242 -90.1947 -69.1602 -262.186 PRESSAVG: 489760 -11.4156 -81.8142 13.3873 -52.4975 17.5787 95.912 81.1063 -130.427 -6.64658 GPRESSAVG: 489760 -13.7338 -81.3022 4.22235 -54.8301 15.9055 99.6401 87.5603 -137.269 -2.87303 TIMING: 489760 CPU: 1481.39, 0.00295105/step Wall: 1481.39, 0.00295105/step, 0.0083941 hours remaining, 208.574219 MB of memory in use. ENERGY: 489760 776.8509 2026.0672 1958.5494 121.4330 -206224.4218 17955.7351 115.2058 0.0000 34214.3007 -149056.2798 298.8020 -183270.5804 -148960.4507 299.3112 -45.5959 -9.6546 555010.8461 -0.1612 -0.2338 PRESSURE: 489800 75.903 -97.724 -28.4355 -123.507 -64.5945 140.387 6.48835 116.403 45.0786 GPRESSURE: 489800 68.8599 -58.8195 51.5807 -184.371 -22.1385 109.683 -52.1531 103.161 112.126 PRESSAVG: 489800 13.7972 -10.9931 -11.7662 -16.1784 112.601 112.967 49.0357 16.8934 -59.5144 GPRESSAVG: 489800 12.7753 -10.424 -7.53018 -13.1749 122.126 114.537 45.533 22.6399 -65.7804 TIMING: 489800 CPU: 1481.51, 0.00290205/step Wall: 1481.51, 0.00290205/step, 0.00822247 hours remaining, 208.574219 MB of memory in use. ENERGY: 489800 760.4051 2006.2412 1963.6942 104.0153 -206189.3298 17820.9294 123.8130 0.0000 34430.6008 -148979.6309 300.6910 -183410.2317 -148873.6793 299.4795 18.7957 52.9492 555357.0041 22.2944 23.0404 PRESSURE: 489840 35.8187 -102.609 -10.2123 -142.445 398.541 -374.15 -46.5486 -220.788 411.783 GPRESSURE: 489840 24.6764 -33.4205 -17.8156 -181.358 448.951 -325.914 -36.7932 -238.707 460.918 PRESSAVG: 489840 -58.0831 -34.22 -45.7466 -65.9952 67.0746 -36.4136 -53.0776 44.4898 -31.72 GPRESSAVG: 489840 -59.2612 -32.6414 -46.9632 -74.9026 68.5584 -45.5995 -57.923 43.2051 -33.482 TIMING: 489840 CPU: 1481.63, 0.00293908/step Wall: 1481.63, 0.00293908/step, 0.00829474 hours remaining, 208.574219 MB of memory in use. ENERGY: 489840 717.8009 2130.4107 1936.5046 111.8099 -206465.4130 18174.2570 114.5633 0.0000 34281.2892 -148998.7775 299.3870 -183280.0667 -148906.4863 300.4520 282.0478 311.5152 555618.0695 -7.5762 -8.0616 PRESSURE: 489880 234.73 -60.8467 130.356 -81.4534 144.14 -184.585 67.184 55.7798 -68.2949 GPRESSURE: 489880 214.122 -105.832 227.5 -98.8079 226.133 -120.663 55.0027 -32.258 -31.6161 PRESSAVG: 489880 -62.3713 -80.5198 59.0672 -113.298 72.3513 -188.997 10.5156 -6.25044 0.299833 GPRESSAVG: 489880 -57.5756 -86.5632 49.2095 -106.536 71.9633 -185.465 14.5269 -7.04259 -2.55093 TIMING: 489880 CPU: 1481.74, 0.0029509/step Wall: 1481.74, 0.0029509/step, 0.0082953 hours remaining, 208.574219 MB of memory in use. ENERGY: 489880 706.4044 2076.5720 1948.3295 106.2073 -206101.0444 17925.2869 111.6692 0.0000 34190.8835 -149035.6915 298.5975 -183226.5750 -148929.9229 299.4549 103.5251 136.2131 556160.5490 3.4266 3.9456 PRESSURE: 489920 121.894 -169.23 212.481 -116.497 64.8284 -367.545 200.815 -73.8841 247.285 GPRESSURE: 489920 138.458 -252.26 195.397 -80.9324 46.267 -354.257 218.689 29.2306 334.329 PRESSAVG: 489920 74.948 -156.508 163.335 -135.449 8.99432 -280.034 114.738 1.10966 14.6545 GPRESSAVG: 489920 74.1934 -157.081 164.086 -138.764 5.96122 -284.373 114.896 10.0884 16.854 TIMING: 489920 CPU: 1481.86, 0.00300018/step Wall: 1481.86, 0.00300018/step, 0.0084005 hours remaining, 208.574219 MB of memory in use. ENERGY: 489920 738.5303 2105.7942 1968.2119 104.8921 -206029.0479 17899.4713 112.7779 0.0000 34156.8349 -148942.5353 298.3001 -183099.3702 -148843.6288 299.4368 144.6692 173.0179 556197.1508 32.8656 32.3362 PRESSURE: 489960 -208.705 -258.649 17.1477 -136.843 -11.4967 -199.264 26.1363 -40.0446 64.7315 GPRESSURE: 489960 -153.981 -234.212 -48.648 -100.435 19.1381 -196.447 52.1507 -99.4879 86.9814 PRESSAVG: 489960 -46.5138 -177.465 91.5986 -80.1517 47.5981 -228.243 88.497 3.20016 33.8997 GPRESSAVG: 489960 -46.5709 -174.75 91.5903 -79.3608 48.3988 -233.253 86.394 -4.63072 33.0432 TIMING: 489960 CPU: 1481.98, 0.00300825/step Wall: 1481.98, 0.00300825/step, 0.00838967 hours remaining, 208.574219 MB of memory in use. ENERGY: 489960 715.9004 2038.5967 1946.9785 117.5724 -205707.3699 17570.2256 112.9612 0.0000 34333.8873 -148871.2476 299.8464 -183205.1350 -148775.7780 298.7649 -51.8233 -15.9539 557647.5571 11.6613 11.6237 PRESSURE: 490000 39.5405 46.1223 111.804 161.295 -48.5776 -157.989 160.982 -97.9956 -44.902 GPRESSURE: 490000 21.7818 28.3454 56.6498 141.729 0.415579 -56.8563 166.223 -60.2873 10.6429 PRESSAVG: 490000 -129.021 -47.5061 -18.6029 72.4001 66.1007 -150.113 13.8453 -44.4271 13.7257 GPRESSAVG: 490000 -126.333 -44.653 -2.06211 66.0281 64.2408 -137.578 15.2405 -52.5127 12.9378 TIMING: 490000 CPU: 1482.11, 0.00302009/step Wall: 1482.11, 0.00302009/step, 0.00838915 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 743.9917 2059.3543 1966.4630 114.4265 -205698.5339 17630.7242 113.4878 0.0000 34211.6250 -148858.4613 298.7786 -183070.0864 -148757.3273 299.5962 -17.9797 10.9468 556989.3213 -16.3983 -16.3848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 490040 -48.0243 34.1488 60.5285 109.394 77.716 -30.4875 104.36 -115.462 -20.8491 GPRESSURE: 490040 33.8451 65.8853 10.6638 90.8044 113.13 -7.69446 221.295 -132.962 -50.4429 PRESSAVG: 490040 -49.6146 1.01891 101.869 93.9352 70.0719 -59.5867 147.301 -65.1777 -61.2678 GPRESSAVG: 490040 -49.2002 1.86892 90.7583 95.5624 70.283 -58.0788 154.191 -65.7817 -62.2211 TIMING: 490040 CPU: 1482.25, 0.00352606/step Wall: 1482.25, 0.00352606/step, 0.00975542 hours remaining, 208.574219 MB of memory in use. ENERGY: 490040 737.8708 2067.0560 1973.6789 108.5063 -205594.1547 17552.0918 108.8149 0.0000 34188.5334 -148857.6026 298.5770 -183046.1360 -148760.7218 298.9987 2.9476 32.1774 556505.8496 -13.6035 -13.7128 PRESSURE: 490080 225.495 -35.7414 -34.8841 -43.4801 94.7081 281.009 -15.4162 99.6698 -55.8129 GPRESSURE: 490080 189.789 -4.26265 21.4856 -61.9095 141.486 228.172 -4.45862 86.4821 46.8111 PRESSAVG: 490080 100.649 34.1541 70.9057 68.5566 -40.4731 193.172 109.557 56.2544 -76.8669 GPRESSAVG: 490080 96.0657 24.0301 74.3809 75.6822 -38.4868 191.224 108.991 55.931 -72.7727 TIMING: 490080 CPU: 1482.37, 0.0029671/step Wall: 1482.37, 0.0029671/step, 0.008176 hours remaining, 208.574219 MB of memory in use. ENERGY: 490080 729.9995 2034.5518 1983.8305 111.4733 -205933.6771 17707.5373 102.6319 0.0000 34371.5545 -148892.0982 300.1753 -183263.6527 -148799.0662 299.6745 88.1301 126.0288 555205.8229 -5.5635 -5.0646 PRESSURE: 490120 171.139 -54.6674 -57.7552 -114.157 43.3794 -50.26 -28.0952 -184.764 226.718 GPRESSURE: 490120 237.051 -51.6039 -64.3137 -71.8244 110.546 -58.3293 -29.621 -201.195 198.754 PRESSAVG: 490120 33.0575 -9.90158 17.2569 -35.388 133.388 68.8895 41.2775 -103.657 -8.59 GPRESSAVG: 490120 36.2421 -6.14091 19.6681 -38.7563 138.237 75.7758 27.708 -105.164 -18.6021 TIMING: 490120 CPU: 1482.48, 0.00297053/step Wall: 1482.48, 0.00297053/step, 0.00815246 hours remaining, 208.574219 MB of memory in use. ENERGY: 490120 701.0070 2084.6746 1979.7131 115.1394 -205838.5758 17691.0842 104.7835 0.0000 34207.7247 -148954.4493 298.7446 -183162.1739 -148852.2643 298.3006 147.0789 182.1171 555248.5361 52.6186 51.9590 PRESSURE: 490160 -292.188 189.226 -143.963 70.9321 -127.394 -204.866 -155.374 -315.81 -347.832 GPRESSURE: 490160 -271.337 172.221 -98.1835 73.1856 -89.9764 -151.186 -204.047 -270.39 -300.238 PRESSAVG: 490160 -65.248 -39.1193 -73.8492 -139.715 78.2 -83.6026 -72.7873 -202.17 -88.605 GPRESSAVG: 490160 -62.9594 -34.3205 -77.8962 -133.847 73.6219 -83.5668 -70.8728 -200.65 -85.1718 TIMING: 490160 CPU: 1482.6, 0.00292974/step Wall: 1482.6, 0.00292974/step, 0.00800796 hours remaining, 208.574219 MB of memory in use. ENERGY: 490160 743.9684 2081.1583 1984.7041 111.0775 -205792.2804 17407.4040 119.3746 0.0000 34323.0154 -149021.5780 299.7514 -183344.5934 -148925.3583 298.6455 -255.8050 -220.5173 556250.3312 -25.2177 -24.8364 PRESSURE: 490200 -5.11466 -97.6516 37.5833 -137.029 446.065 -17.5762 -40.5127 41.7432 -101.08 GPRESSURE: 490200 81.7029 -100.893 28.5912 -127.763 436.481 27.1573 -26.5944 21.9664 -71.3084 PRESSAVG: 490200 16.613 62.5558 -35.0533 -13.5263 93.899 -0.192799 -79.2884 -27.2632 -142.145 GPRESSAVG: 490200 16.5732 62.7714 -29.1528 -14.5368 92.165 -2.49708 -77.3349 -25.6009 -139.463 TIMING: 490200 CPU: 1482.72, 0.00291976/step Wall: 1482.72, 0.00291977/step, 0.00794825 hours remaining, 208.574219 MB of memory in use. ENERGY: 490200 719.9294 2101.8664 1968.6375 108.7312 -206250.4039 17925.1085 122.5191 0.0000 34382.5541 -148921.0577 300.2714 -183303.6119 -148819.3108 298.4395 113.2904 148.9585 555819.9310 -10.5444 -10.2415 PRESSURE: 490240 107.332 -47.3075 -24.8217 -58.9306 -86.7005 -384.034 -3.46715 -125.355 -332.628 GPRESSURE: 490240 148.037 -21.455 -78.8296 -65.6483 -28.476 -374.356 65.5596 -96.8614 -329.929 PRESSAVG: 490240 -42.9784 -149.131 -42.2426 -175.544 189.666 -201.06 -67.0709 -56.0455 -126.177 GPRESSAVG: 490240 -41.0501 -152.742 -48.7515 -176.074 191.002 -203.387 -52.14 -64.0693 -130.654 TIMING: 490240 CPU: 1482.84, 0.00292676/step Wall: 1482.84, 0.00292676/step, 0.00793477 hours remaining, 208.574219 MB of memory in use. ENERGY: 490240 762.9718 2063.8721 1966.7785 123.2435 -206026.7431 17898.9260 121.7398 0.0000 34061.8309 -149027.3804 297.4704 -183089.2113 -148929.2170 299.9035 -103.9986 -70.1225 556489.6712 6.8369 6.4326 PRESSURE: 490280 -235.218 -10.1921 -189.147 57.6345 -45.2595 -217.251 -131.983 16.2544 -239.472 GPRESSURE: 490280 -170.708 -37.0931 -194.391 5.18795 -42.784 -196.125 -39.8281 25.7771 -205.253 PRESSAVG: 490280 52.0332 -100.188 -120.851 -67.6704 142.111 -207.876 -87.8306 50.9959 -196.18 GPRESSAVG: 490280 45.643 -101.211 -116.559 -67.3413 143.263 -224.487 -93.0169 65.6573 -191.342 TIMING: 490280 CPU: 1482.95, 0.00291206/step Wall: 1482.95, 0.00291206/step, 0.00786257 hours remaining, 208.574219 MB of memory in use. ENERGY: 490280 730.7381 2012.8035 1955.8615 111.6512 -205871.0179 17590.7281 122.6927 0.0000 34195.1102 -149151.4326 298.6344 -183346.5428 -149052.8239 298.8438 -173.3166 -139.5818 556451.7453 -0.6788 -0.8119 PRESSURE: 490320 -310.827 -102.054 -238.376 -36.8182 -257.979 -115.347 -107.878 91.3029 -168.977 GPRESSURE: 490320 -240.289 -83.5768 -349.845 -41.6774 -192.912 -95.9234 -69.7077 112.317 -210.873 PRESSAVG: 490320 -67.5227 -56.2746 -262.957 7.90696 -23.737 -225.737 -155.522 -1.75109 64.0537 GPRESSAVG: 490320 -72.4727 -58.0812 -264.145 14.2004 -17.2579 -202.081 -164.114 -3.33856 63.6397 TIMING: 490320 CPU: 1483.07, 0.00298974/step Wall: 1483.07, 0.00298975/step, 0.00803909 hours remaining, 208.574219 MB of memory in use. ENERGY: 490320 732.7393 2091.4377 1955.9565 117.3753 -205950.3857 17481.4614 119.4838 0.0000 34291.5824 -149160.3493 299.4769 -183451.9317 -149059.9152 297.9901 -245.9274 -214.6913 556964.2319 -9.0687 -8.6969 PRESSURE: 490360 2.62279 31.0449 -208.163 67.8184 -357.268 -355.342 -64.6878 -218.89 -303.118 GPRESSURE: 490360 18.599 -46.5008 -89.1748 113.173 -319.698 -316.649 -169.847 -262.855 -250.981 PRESSAVG: 490360 47.1762 -29.8508 -142.977 18.6285 -4.06184 -270.106 -7.0287 -90.7461 -31.9568 GPRESSAVG: 490360 49.0641 -31.0101 -144.483 16.6818 -9.97044 -284.297 -1.80363 -91.5975 -28.2496 TIMING: 490360 CPU: 1483.19, 0.00293571/step Wall: 1483.19, 0.00293571/step, 0.00786117 hours remaining, 208.574219 MB of memory in use. ENERGY: 490360 706.1208 2038.8013 1977.6059 113.0446 -205721.3684 17472.0773 126.8680 0.0000 34080.6657 -149206.1849 297.6349 -183286.8506 -149117.2735 298.7866 -219.2546 -184.0268 557444.0847 3.7192 3.6147 PRESSURE: 490400 -127.405 -97.9362 -239.324 -94.6386 72.6485 -389.689 -141.944 -242.958 -122.552 GPRESSURE: 490400 -79.19 -128.948 -213.702 -105.32 113.678 -405.501 -120.436 -222.088 -122.702 PRESSAVG: 490400 19.0621 8.29975 -281.209 41.8258 18.671 -304.745 -155.232 -159.632 48.9986 GPRESSAVG: 490400 22.7328 1.68819 -280.675 42.1923 16.3155 -296.648 -158.601 -159.747 48.5358 TIMING: 490400 CPU: 1483.3, 0.0028924/step Wall: 1483.3, 0.0028924/step, 0.00771307 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490400 724.3174 2081.3511 1966.1993 122.1697 -205981.4919 17696.0017 115.0010 0.0000 34087.3326 -149189.1193 297.6932 -183276.4518 -149095.1581 298.5200 -59.1028 -29.4047 556589.6585 28.9105 29.1947 PRESSURE: 490440 -66.3448 -3.89953 -330.134 -80.8624 10.6585 -159.706 -271.248 -4.38948 71.7104 GPRESSURE: 490440 -32.9947 -41.1497 -234.972 -130.455 77.2261 -182.801 -316.457 -41.2805 84.1238 PRESSAVG: 490440 -126.815 -43.8387 -142.106 -79.1568 59.6904 -260.295 -73.9808 -102.621 23.9119 GPRESSAVG: 490440 -128.926 -38.2758 -135.018 -84.3312 62.1181 -264.725 -81.8265 -106.408 23.4808 TIMING: 490440 CPU: 1483.42, 0.0029008/step Wall: 1483.42, 0.0029008/step, 0.00770324 hours remaining, 208.574219 MB of memory in use. ENERGY: 490440 736.9528 2076.5615 1961.6480 114.7433 -206217.9326 17720.7681 103.5067 0.0000 34339.6014 -149164.1507 299.8963 -183503.7521 -149066.4815 298.6924 5.3414 42.7851 555833.9472 -14.4043 -14.4423 PRESSURE: 490480 -203.994 -25.2804 133.769 -135.326 24.5253 -59.4074 189.98 -64.4651 -223.937 GPRESSURE: 490480 -182.475 -34.3896 140.352 -114 38.815 -10.2311 197.033 -57.1425 -159.051 PRESSAVG: 490480 -88.6084 72.9978 -63.3198 -36.2048 47.3301 -84.0156 -17.6171 -20.0617 57.8156 GPRESSAVG: 490480 -79.2679 70.0078 -78.646 -30.183 42.0672 -86.1376 0.673895 -12.5618 53.0813 TIMING: 490480 CPU: 1483.54, 0.00288192/step Wall: 1483.54, 0.00288192/step, 0.00762107 hours remaining, 208.574219 MB of memory in use. ENERGY: 490480 719.0775 2067.3950 2002.3191 106.3501 -205949.4716 17578.4438 116.1607 0.0000 34137.5281 -149222.1974 298.1315 -183359.7255 -149123.3296 298.9778 -134.4685 -100.9036 556885.3873 5.5125 5.2935 PRESSURE: 490520 -43.0333 8.65949 -68.2161 -44.375 -76.2004 -5.44234 28.7309 -37.8933 189.886 GPRESSURE: 490520 -75.6542 92.8092 -93.4823 -99.3543 22.4855 -42.2705 138.027 -114.12 211.98 PRESSAVG: 490520 -147.697 78.9878 -5.66204 -6.53016 -65.0573 -26.7404 70.0773 -58.0421 114.273 GPRESSAVG: 490520 -157.468 96.7172 3.88437 -15.2056 -62.054 -25.6896 59.7411 -58.5204 120.821 TIMING: 490520 CPU: 1483.65, 0.00291716/step Wall: 1483.65, 0.00291716/step, 0.00768186 hours remaining, 208.574219 MB of memory in use. ENERGY: 490520 720.2873 2034.5212 1977.5173 119.7166 -206410.4939 17981.0126 117.9559 0.0000 34231.6652 -149227.8178 298.9536 -183459.4830 -149135.0837 298.9076 23.5508 52.9370 555918.0453 -32.8270 -32.9002 PRESSURE: 490560 -51.7967 252.196 -6.84019 216.88 -85.0411 -60.9513 15.6053 -90.0927 37.1618 GPRESSURE: 490560 -29.6883 297.117 30.7184 245.911 -63.8641 -49.3488 -0.103766 -31.6642 81.5575 PRESSAVG: 490560 -42.1919 65.0445 32.0888 27.5306 -43.046 88.4971 92.7527 67.1005 31.2806 GPRESSAVG: 490560 -37.5133 54.1542 26.6753 40.9554 -42.0574 84.1517 95.7505 66.0433 26.1162 TIMING: 490560 CPU: 1483.77, 0.00289564/step Wall: 1483.77, 0.00289563/step, 0.00759299 hours remaining, 208.574219 MB of memory in use. ENERGY: 490560 699.8705 2131.3665 1958.5220 116.5903 -206290.9682 17977.2487 121.4282 0.0000 34089.4746 -149196.4673 297.7119 -183285.9419 -149107.4746 298.3913 -33.2253 -3.9983 557011.0220 -17.9858 -17.8182 PRESSURE: 490600 81.7846 -3.11738 132.662 -37.7261 -92.1535 34.8126 184.542 -68.4171 -359.383 GPRESSURE: 490600 73.6457 18.4372 125.754 -51.842 -69.0566 76.5407 172.774 -121.025 -274.866 PRESSAVG: 490600 159.126 119.149 41.7123 86.8335 -6.75283 -9.56291 64.2422 -79.9916 14.195 GPRESSAVG: 490600 155.845 124.921 47.2668 82.8344 -5.09705 -8.59907 62.677 -70.7017 16.732 TIMING: 490600 CPU: 1483.88, 0.00290565/step Wall: 1483.88, 0.00290566/step, 0.00758699 hours remaining, 208.574219 MB of memory in use. ENERGY: 490600 704.0627 2051.2837 1997.8965 128.5085 -206254.9169 17825.6629 124.2994 0.0000 34188.2797 -149234.9235 298.5747 -183423.2032 -149145.2193 298.1784 -123.2506 -90.0922 556933.6440 55.5228 55.8265 PRESSURE: 490640 -104.958 -75.2009 -255.366 -113.894 -285.9 5.67715 -142.626 -83.8114 -281.898 GPRESSURE: 490640 -98.2534 -170.429 -281.215 -119.088 -278.218 82.2578 -106.437 -125.333 -197.294 PRESSAVG: 490640 14.6836 -81.9487 -16.6242 -126.685 -20.5101 29.3389 78.1621 -70.6062 20.4855 GPRESSAVG: 490640 16.0133 -89.4261 -18.5276 -124.95 -22.2985 35.7781 76.0327 -75.2343 21.079 TIMING: 490640 CPU: 1484, 0.00293679/step Wall: 1484, 0.00293679/step, 0.00763566 hours remaining, 208.574219 MB of memory in use. ENERGY: 490640 721.1375 2088.6635 1963.9876 120.9567 -206104.7256 17696.2061 120.9233 0.0000 34234.4804 -149158.3706 298.9782 -183392.8510 -149059.9228 299.0386 -224.2516 -191.2551 558040.6707 4.8863 4.9313 PRESSURE: 490680 -280.077 28.3418 -12.5969 8.80847 -145.032 -200.929 71.627 -253.829 30.4073 GPRESSURE: 490680 -223.167 33.0671 -37.1371 25.4137 -113.946 -204.273 17.9661 -197.833 51.2945 PRESSAVG: 490680 -44.176 22.2197 -121.423 -15.0405 -25.4497 -116.556 -30.8927 -196.596 -31.053 GPRESSAVG: 490680 -38.7653 19.2951 -132.524 -18.6728 -22.5521 -119.614 -26.5931 -196.121 -38.5698 TIMING: 490680 CPU: 1484.12, 0.00292005/step Wall: 1484.12, 0.00292005/step, 0.00755968 hours remaining, 208.574219 MB of memory in use. ENERGY: 490680 706.4115 2089.9899 1945.6327 130.7501 -206142.2544 17567.3654 107.6932 0.0000 34426.4832 -149167.9283 300.6550 -183594.4115 -149070.4394 299.5309 -131.5671 -95.2728 558066.8943 -33.5596 -33.2957 PRESSURE: 490720 173.316 132.055 -157.803 105.482 -458.45 -79.6576 -147.046 -152.795 -95.2348 GPRESSURE: 490720 191.325 71.507 -172.589 95.9389 -436.549 -73.4208 -104.295 -164.241 -31.6929 PRESSAVG: 490720 158.73 44.6452 -151.841 25.4667 -144.795 -53.5561 -102.815 -114.976 -55.065 GPRESSAVG: 490720 151.917 43.5349 -144.646 28.4406 -147.848 -47.5672 -106.082 -130.605 -45.7161 TIMING: 490720 CPU: 1484.24, 0.00291121/step Wall: 1484.24, 0.00291121/step, 0.00750444 hours remaining, 208.574219 MB of memory in use. ENERGY: 490720 723.5136 2149.0379 1959.1887 110.3088 -206066.7455 17686.5892 114.8866 0.0000 34251.4071 -149071.8136 299.1261 -183323.2208 -148972.9558 299.7635 -126.7895 -92.3058 557504.1496 -13.7100 -13.8825 PRESSURE: 490760 -43.563 18.6483 -111.706 -19.5092 128.139 85.0092 -136.573 73.641 63.1554 GPRESSURE: 490760 55.2834 -67.5114 -40.2873 -7.41127 120.927 67.8789 -219.435 185.597 75.2924 PRESSAVG: 490760 27.2017 -6.62363 -76.9198 -43.2305 -130.297 -26.4885 -81.1023 -56.205 85.1518 GPRESSAVG: 490760 35.4727 5.01181 -77.9611 -41.1188 -135.006 -36.9748 -74.5778 -43.7632 81.9106 TIMING: 490760 CPU: 1484.35, 0.00292867/step Wall: 1484.35, 0.00292867/step, 0.00751693 hours remaining, 208.574219 MB of memory in use. ENERGY: 490760 740.5589 2023.0299 2006.5435 113.7822 -206190.9014 17906.5377 122.4656 0.0000 34255.7948 -149022.1889 299.1644 -183277.9836 -148918.3664 299.3240 49.2437 83.8344 556942.4093 -5.9811 -5.8742 PRESSURE: 490800 -72.4213 39.7491 89.8265 15.2502 115.689 93.5478 36.6027 100.126 -51.9532 GPRESSURE: 490800 -55.6154 -3.33693 137.92 -21.791 142.071 86.7754 -32.5166 90.2833 12.1367 PRESSAVG: 490800 62.9557 -1.50924 29.1947 -31.7012 -41.9239 65.9064 -5.31722 73.758 111.804 GPRESSAVG: 490800 55.4048 -6.55074 34.2411 -42.5911 -35.7731 69.3037 -1.24329 76.43 114.061 TIMING: 490800 CPU: 1484.47, 0.00292905/step Wall: 1484.47, 0.00292905/step, 0.00748534 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490800 740.0421 2054.4316 1998.3725 120.9286 -206489.9998 18020.3805 112.2989 0.0000 34442.8405 -149000.7051 300.7979 -183443.5456 -148900.0426 299.6110 -2.8951 32.8641 556625.9889 44.2786 44.5642 PRESSURE: 490840 -195.662 19.1336 179.963 -6.82924 -373.716 221.991 103.228 228.583 -477.966 GPRESSURE: 490840 -156.655 -8.58397 163.802 50.3491 -323.869 146.509 88.5229 304.242 -455.173 PRESSAVG: 490840 -38.6077 64.5036 16.047 40.5034 42.8574 11.4056 -52.3875 14.7341 7.11838 GPRESSAVG: 490840 -39.4525 59.254 13.1632 51.7523 48.8572 10.6568 -59.032 6.90171 2.34796 TIMING: 490840 CPU: 1484.59, 0.00293932/step Wall: 1484.59, 0.00293932/step, 0.00747894 hours remaining, 208.574219 MB of memory in use. ENERGY: 490840 744.1499 2034.9584 1988.1340 119.8410 -205635.2947 17385.3036 117.8934 0.0000 34232.5263 -149012.4882 298.9612 -183245.0145 -148911.7086 300.3865 -349.1145 -311.8990 557213.4094 3.7894 3.9175 PRESSURE: 490880 -46.8984 22.5169 41.1595 -36.1964 141.729 -215.302 7.51432 -190.86 -19.2216 GPRESSURE: 490880 -68.0848 -11.8927 -16.5457 -29.7311 240.365 -194.099 -13.8809 -192.634 -1.74181 PRESSAVG: 490880 30.205 -69.0138 48.1911 -104.251 -6.80335 95.293 -19.2448 115.641 -167.034 GPRESSAVG: 490880 34.8769 -60.548 45.729 -115.642 -10.7886 101.006 -25.1798 117.157 -167.941 TIMING: 490880 CPU: 1484.7, 0.0029072/step Wall: 1484.7, 0.0029072/step, 0.0073649 hours remaining, 208.574219 MB of memory in use. ENERGY: 490880 741.9009 2091.8270 1978.2416 125.2534 -206295.5149 17943.9003 122.4622 0.0000 34249.8536 -149042.0760 299.1125 -183291.9296 -148945.0677 298.7550 25.2029 56.8460 555928.1506 -47.8774 -47.9509 PRESSURE: 490920 -65.939 34.4851 -80.8808 -70.7182 104.09 -53.2492 -90.6017 -53.2538 127.202 GPRESSURE: 490920 -13.1893 63.8379 -145.642 -25.0149 119.718 61.8537 3.83302 -56.3464 154.546 PRESSAVG: 490920 -13.9128 0.172117 -94.1825 -79.3962 220.486 -84.4751 -116.728 -66.117 6.23338 GPRESSAVG: 490920 -19.3042 -8.26685 -86.389 -71.3325 219.988 -89.8168 -113.972 -65.2539 12.3331 TIMING: 490920 CPU: 1484.82, 0.00292559/step Wall: 1484.82, 0.00292559/step, 0.00737899 hours remaining, 208.574219 MB of memory in use. ENERGY: 490920 742.5644 2083.1683 1941.1808 115.7086 -206293.1406 18031.2849 113.5463 0.0000 34202.0709 -149063.6163 298.6952 -183265.6872 -148970.5433 299.5251 55.1175 87.0248 556153.6074 70.9354 71.0058 PRESSURE: 490960 -151.397 271.262 17.0563 154.652 255.796 -48.0031 31.7271 -80.9629 -155.677 GPRESSURE: 490960 -135.086 258.954 -2.86799 84.4917 272.073 -10.7206 11.3073 -139.12 -98.0149 PRESSAVG: 490960 -71.004 94.5251 -5.1177 -26.1271 -21.3135 -102.252 11.4378 -119.974 -119.843 GPRESSAVG: 490960 -65.9174 101.41 4.37547 -40.8878 -26.1217 -95.5037 -5.23318 -124.289 -120.425 TIMING: 490960 CPU: 1484.94, 0.00290237/step Wall: 1484.94, 0.00290237/step, 0.00728817 hours remaining, 208.574219 MB of memory in use. ENERGY: 490960 732.3994 2040.3505 1961.6099 108.1567 -206160.9146 17798.6387 118.8056 0.0000 34232.9727 -149167.9810 298.9651 -183400.9538 -149077.3458 299.0062 -17.0927 12.9907 556196.5111 -70.7202 -70.8214 PRESSURE: 491000 -53.1952 -141.281 -117.681 -147.306 17.9828 29.7265 -64.0782 46.9613 236.832 GPRESSURE: 491000 14.8765 -95.0033 -164.227 -68.9999 81.2109 179.381 -63.6201 -7.91731 210.115 PRESSAVG: 491000 -161.018 54.9415 -84.3714 -7.86124 203.225 -8.08272 -43.2468 -18.2645 -49.4463 GPRESSAVG: 491000 -158.799 59.3182 -98.5124 -3.63995 204.553 -6.66347 -28.24 -12.4863 -54.2681 TIMING: 491000 CPU: 1485.05, 0.00293115/step Wall: 1485.05, 0.00293115/step, 0.00732788 hours remaining, 208.574219 MB of memory in use. ENERGY: 491000 696.6839 2016.4425 1979.7677 108.8115 -206505.3216 18007.8487 113.8706 0.0000 34358.8369 -149223.0597 300.0643 -183581.8966 -149123.2191 298.6821 67.2065 102.0675 555173.8989 -2.4131 -2.8378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 491000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 491000 WRITING COORDINATES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 491000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 491040 240.932 57.792 99.2918 131.177 -166.518 -209.796 125.475 -198.579 227.653 GPRESSURE: 491040 310.864 17.9462 96.0235 213.318 -117.771 -139.735 109.097 -223.711 214.495 PRESSAVG: 491040 46.5652 15.0078 20.7396 50.3236 -121.758 38.7185 50.4291 60.3237 131.861 GPRESSAVG: 491040 46.2517 9.37969 22.5169 55.4127 -120.273 31.6216 58.3584 63.8583 130.948 TIMING: 491040 CPU: 1485.24, 0.00456816/step Wall: 1485.24, 0.00456816/step, 0.0113696 hours remaining, 208.574219 MB of memory in use. ENERGY: 491040 760.3585 2058.7801 1958.1440 114.0437 -206291.5235 17868.5365 112.4387 0.0000 34262.6471 -149156.5750 299.2242 -183419.2221 -149060.6372 299.5855 100.6892 135.8626 555272.0508 18.8893 18.9756 PRESSURE: 491080 -25.2789 -66.3386 -9.43878 29.2971 -359.38 -3.55296 -39.6275 8.03412 -62.8879 GPRESSURE: 491080 18.3238 -34.7154 2.0661 25.9218 -330.087 120.29 -10.9871 -117.476 -42.2068 PRESSAVG: 491080 124.791 -50.6361 -2.98034 36.0501 -160.353 -27.2144 18.2953 -25.8687 170.338 GPRESSAVG: 491080 118.574 -48.4978 -4.55793 28.7903 -166.604 -23.0211 8.96068 -32.1333 181.199 TIMING: 491080 CPU: 1485.35, 0.00294259/step Wall: 1485.35, 0.00294259/step, 0.00729108 hours remaining, 208.574219 MB of memory in use. ENERGY: 491080 718.8269 2024.5927 1975.6582 125.4628 -205931.2597 17610.8046 110.2874 0.0000 34181.6250 -149184.0020 298.5166 -183365.6270 -149093.2287 299.8451 -149.1824 -117.9899 556214.1049 44.9255 44.3898 PRESSURE: 491120 117.471 -4.91271 18.884 81.5211 -204.187 -85.2877 -69.7545 -140.286 -26.3985 GPRESSURE: 491120 168.469 -88.9611 48.1198 221.041 -145.614 -72.1232 -74.9156 -160.193 -30.7623 PRESSAVG: 491120 131.723 -112.381 67.9037 -22.1967 -50.1066 -10.0934 -23.9565 -22.0852 -75.9941 GPRESSAVG: 491120 136.543 -113.755 75.1965 -8.57387 -47.5149 -7.39185 -23.9159 -12.9769 -83.5718 TIMING: 491120 CPU: 1485.47, 0.00294193/step Wall: 1485.47, 0.00294193/step, 0.00725675 hours remaining, 208.574219 MB of memory in use. ENERGY: 491120 721.4797 2061.0767 1976.2357 112.2394 -206639.8879 18043.7311 104.9672 0.0000 34452.9467 -149167.2113 300.8862 -183620.1580 -149076.1946 299.5685 -37.7049 -2.6357 556000.9583 1.8742 1.8188 PRESSURE: 491160 19.4582 -47.3019 36.8411 15.5131 250.164 21.5401 -56.1101 -5.90034 214.07 GPRESSURE: 491160 14.9558 -37.085 59.9076 84.2488 304.683 75.1747 26.722 -90.5745 260.531 PRESSAVG: 491160 111.536 -51.1334 11.1281 25.1077 -74.3459 -4.5168 -71.7846 -59.9045 16.4212 GPRESSAVG: 491160 108.232 -50.4029 5.63283 21.2094 -67.6986 -12.2808 -56.1319 -67.0036 13.0219 TIMING: 491160 CPU: 1485.59, 0.00294398/step Wall: 1485.59, 0.00294398/step, 0.0072291 hours remaining, 208.574219 MB of memory in use. ENERGY: 491160 687.9313 2080.8132 1983.5412 107.1293 -206592.6463 18049.1980 114.2919 0.0000 34363.3504 -149206.3910 300.1037 -183569.7414 -149119.9686 298.9437 161.2310 193.3899 555748.0819 17.8705 17.8517 PRESSURE: 491200 -104.538 -141.126 -116.815 -113.144 -178.021 -85.2228 -119.045 -118.533 -427.623 GPRESSURE: 491200 -24.9683 -166.863 -29.494 -146.668 -110.252 -68.8371 -97.1466 -114.689 -479.991 PRESSAVG: 491200 -76.68 -129.628 -45.1966 -73.2478 80.4026 30.9851 -94.0996 14.8064 -29.0664 GPRESSAVG: 491200 -71.6779 -123.186 -39.5975 -75.0597 72.0376 32.0292 -105.591 9.83169 -24.5182 TIMING: 491200 CPU: 1485.71, 0.00293228/step Wall: 1485.71, 0.00293228/step, 0.00716779 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 491200 760.0004 2089.7617 1965.1836 122.6671 -205735.5208 17297.8680 122.5865 0.0000 34170.8099 -149206.6436 298.4222 -183377.4535 -149113.5476 298.4509 -236.7271 -205.0704 556877.4352 -8.4479 -8.0528 PRESSURE: 491240 -445.421 108.103 -202.889 62.4039 4.1313 39.5695 -195.532 -80.2215 -42.0434 GPRESSURE: 491240 -389.045 89.6196 -186.278 159.705 9.75836 78.4678 -182.711 -15.4134 -14.3003 PRESSAVG: 491240 -191.729 -13.6843 -112.256 -38.2328 -28.3953 -31.6647 -106.134 -115.404 -0.189042 GPRESSAVG: 491240 -190.2 -24.2675 -118.42 -32.2945 -29.8962 -24.4694 -113.761 -114.143 -1.1734 TIMING: 491240 CPU: 1485.82, 0.00294262/step Wall: 1485.82, 0.00294262/step, 0.00716037 hours remaining, 208.574219 MB of memory in use. ENERGY: 491240 721.6662 2045.8076 1974.2829 111.5019 -205934.0710 17583.4980 123.6127 0.0000 34128.9238 -149244.7781 298.0564 -183373.7019 -149148.5885 298.0605 -161.1110 -131.1955 556632.4107 -73.4377 -73.7566 PRESSURE: 491280 60.5113 -16.241 -38.0199 -55.0981 -26.24 66.7369 -43.0524 -56.6082 229.809 GPRESSURE: 491280 113.7 104.076 -73.6385 -167.002 43.7961 97.9107 -26.555 -35.51 205.059 PRESSAVG: 491280 -32.6576 26.7324 -9.86478 -12.4037 38.1807 14.0249 -6.97623 -98.8603 49.2164 GPRESSAVG: 491280 -39.3853 41.8804 -3.90024 -28.3581 44.9036 16.1392 -4.03014 -101.591 49.5222 TIMING: 491280 CPU: 1485.94, 0.00296759/step Wall: 1485.94, 0.00296759/step, 0.00718817 hours remaining, 208.574219 MB of memory in use. ENERGY: 491280 751.4906 2018.9235 1975.5364 120.4130 -206497.9533 18114.9972 116.8673 0.0000 34118.6529 -149281.0723 297.9667 -183399.7252 -149186.4623 298.3441 88.0267 120.8517 556068.1534 18.2465 18.3468 PRESSURE: 491320 76.2637 90.5785 -51.8287 58.7222 73.8201 -41.2931 -71.5064 -205.033 341.557 GPRESSURE: 491320 128.68 86.0493 -28.7603 13.4089 83.5573 -45.851 -15.8465 -214.616 369.363 PRESSAVG: 491320 -4.54148 98.1557 21.5818 63.641 -25.8443 44.4394 8.97894 -105.677 67.7714 GPRESSAVG: 491320 -6.43326 86.5265 13.8782 72.0447 -25.9969 43.0058 13.7515 -95.4493 69.349 TIMING: 491320 CPU: 1486.06, 0.00297025/step Wall: 1486.06, 0.00297025/step, 0.0071616 hours remaining, 208.574219 MB of memory in use. ENERGY: 491320 728.3775 2052.2021 1978.6880 117.0055 -206594.3667 17939.9110 114.1736 0.0000 34376.1748 -149287.8342 300.2157 -183664.0091 -149186.6995 299.7239 163.8803 193.8667 555237.2164 12.4618 12.3063 PRESSURE: 491360 119.068 12.924 -44.5017 34.1607 101.43 110.414 -49.185 41.0063 142.509 GPRESSURE: 491360 177.815 51.4308 -44.7081 10.0955 110.461 151.488 -35.0965 -48.6021 171.082 PRESSAVG: 491360 53.0442 30.766 22.6591 29.0796 -57.6908 22.4843 -1.51371 -104.928 26.4922 GPRESSAVG: 491360 54.5382 40.9132 29.7627 23.4668 -55.6837 22.758 -2.06894 -99.9159 23.0709 TIMING: 491360 CPU: 1486.18, 0.00293811/step Wall: 1486.18, 0.00293811/step, 0.00705146 hours remaining, 208.574219 MB of memory in use. ENERGY: 491360 734.4288 2064.8190 1990.2299 101.3770 -206690.3315 18051.8377 117.7300 0.0000 34395.4221 -149234.4871 300.3838 -183629.9091 -149140.2470 300.0360 121.0025 153.1193 555038.4253 7.2819 7.3085 PRESSURE: 491400 -387.535 -109.474 -84.6319 -40.4373 134.462 -157.694 -20.9928 -127.587 73.578 GPRESSURE: 491400 -320.06 -66.3544 -163.379 -88.9871 140.895 -200.803 -23.4963 -76.3856 81.5038 PRESSAVG: 491400 -27.131 92.7825 -98.7267 142.827 -64.2503 -91.4503 -42.3882 -107.467 134.964 GPRESSAVG: 491400 -24.1663 89.7175 -108.45 148.229 -67.8473 -86.822 -36.6078 -110.879 135.286 TIMING: 491400 CPU: 1486.3, 0.00294489/step Wall: 1486.3, 0.0029449/step, 0.00703503 hours remaining, 208.574219 MB of memory in use. ENERGY: 491400 764.5743 2052.5537 2000.7614 107.5331 -206266.3429 17723.1304 127.0317 0.0000 34287.2598 -149203.4985 299.4392 -183490.7583 -149106.3327 299.2338 -59.8318 -32.5536 555493.0985 14.5275 14.4240 PRESSURE: 491440 86.1589 -186.55 -21.7215 -135.954 171.952 -3.64687 74.1054 43.474 -216.73 GPRESSURE: 491440 96.6089 -71.5225 -59.9162 -192.153 252.147 -13.4911 34.238 -60.8823 -203.175 PRESSAVG: 491440 -60.8288 -148.364 -80.5575 -82.7901 -29.7889 -17.9101 -3.70551 15.8921 -114.759 GPRESSAVG: 491440 -63.6567 -147.617 -79.244 -79.3387 -27.4478 -32.8978 -9.33028 15.578 -114.177 TIMING: 491440 CPU: 1486.42, 0.00295721/step Wall: 1486.42, 0.00295721/step, 0.00703158 hours remaining, 208.574219 MB of memory in use. ENERGY: 491440 713.7954 2068.3610 1977.2422 125.1451 -206327.1106 17810.1238 123.5545 0.0000 34314.6372 -149194.2513 299.6783 -183508.8885 -149099.5943 299.6417 13.7934 48.5270 555501.7716 -68.4587 -68.4271 PRESSURE: 491480 13.1395 2.03234 -212.718 -62.9304 -87.3493 81.8501 -142.465 153.584 187.029 GPRESSURE: 491480 58.0446 41.6193 -228.98 12.5663 -22.2354 168.39 -161.118 120.424 170.408 PRESSAVG: 491480 -23.1324 26.6772 -173.984 28.3486 102.581 70.9953 -82.9434 131.814 -49.736 GPRESSAVG: 491480 -20.2552 20.2029 -166.884 31.6613 98.9133 83.5825 -87.4719 124.279 -49.2108 TIMING: 491480 CPU: 1486.53, 0.00295321/step Wall: 1486.53, 0.00295321/step, 0.00698927 hours remaining, 208.574219 MB of memory in use. ENERGY: 491480 740.9125 2004.9216 1985.5856 115.4994 -206241.1451 17881.7182 110.0457 0.0000 34113.9091 -149288.5531 297.9253 -183402.4622 -149197.4727 299.1946 37.6063 68.7392 555283.2796 9.9042 9.8158 PRESSURE: 491520 73.3557 -33.9541 -6.2413 -160.358 -55.087 31.0197 10.157 149.942 -58.4683 GPRESSURE: 491520 47.8758 -13.6571 73.5301 -136.996 9.11719 -25.3905 -48.2937 144.508 -11.2186 PRESSAVG: 491520 52.7839 42.8696 -63.8775 -60.0869 -46.2259 -16.4717 -20.3547 89.2469 -7.62917 GPRESSAVG: 491520 53.4161 36.1727 -67.1144 -64.5616 -47.2718 -25.6466 -16.1846 96.0277 -6.5661 TIMING: 491520 CPU: 1486.65, 0.00295066/step Wall: 1486.65, 0.00295066/step, 0.00695045 hours remaining, 208.574219 MB of memory in use. ENERGY: 491520 713.3348 2108.3602 1996.8904 110.1974 -206152.3199 17669.0578 121.9302 0.0000 34186.3518 -149246.1972 298.5579 -183432.5490 -149157.1983 299.1252 -13.3999 15.2581 555857.9584 -0.3570 -0.1406 PRESSURE: 491560 -134.072 132.907 59.2963 -5.99325 -150.641 -237.474 -16.5418 -166.695 -63.3913 GPRESSURE: 491560 -105.976 67.6477 130.174 20.6673 -167.504 -180.281 84.9404 -188.867 13.15 PRESSAVG: 491560 38.3503 91.8009 -121.924 -48.5441 -37.5574 -50.957 -151.408 33.4746 11.5736 GPRESSAVG: 491560 37.4134 100.315 -114.184 -52.875 -31.405 -55.9067 -155.049 35.1108 5.8189 TIMING: 491560 CPU: 1486.77, 0.00289556/step Wall: 1486.77, 0.00289556/step, 0.00678848 hours remaining, 208.574219 MB of memory in use. ENERGY: 491560 776.1618 2096.9119 2007.8361 117.4701 -206276.8845 17803.0325 124.0761 0.0000 34101.7422 -149249.6537 297.8190 -183351.3959 -149155.0207 298.7317 -116.0348 -86.7768 555678.1678 4.1221 3.9424 PRESSURE: 491600 -156.436 -99.5954 -92.2606 -148.139 -331.446 12.5792 -180.382 72.2675 -180.948 GPRESSURE: 491600 -111.243 -40.4655 -46.4074 -182.067 -317.691 -39.8354 -230.759 56.8774 -128.178 PRESSAVG: 491600 13.8357 52.0524 -4.72409 -47.6752 -37.1157 -7.63124 -78.5228 41.4459 147.228 GPRESSAVG: 491600 19.4583 51.5078 -17.4893 -37.5168 -40.1023 1.45989 -75.0633 34.7301 144.193 TIMING: 491600 CPU: 1486.88, 0.0029224/step Wall: 1486.88, 0.0029224/step, 0.00681893 hours remaining, 208.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 491600 732.2414 2082.8485 1979.4752 111.6146 -205736.7685 17437.9351 124.0210 0.0000 34006.3518 -149262.2810 296.9859 -183268.6328 -149172.2318 298.7168 -222.9433 -185.7041 556991.9397 41.3162 41.1829 PRESSURE: 491640 188.836 168.728 123.718 172.165 -23.5157 -117.639 43.3863 -76.237 92.5052 GPRESSURE: 491640 218.892 198.18 77.5929 68.962 25.0328 -91.5201 80.4752 -23.7381 111.127 PRESSAVG: 491640 88.2241 -24.3415 96.0821 -37.914 -162.703 -131.208 8.70155 -64.0308 16.608 GPRESSAVG: 491640 80.9036 -27.6801 97.9972 -42.5831 -161.552 -123.653 4.66323 -62.7464 23.5633 TIMING: 491640 CPU: 1487, 0.00295984/step Wall: 1487, 0.00295984/step, 0.00687341 hours remaining, 208.574219 MB of memory in use. ENERGY: 491640 722.8081 2095.6155 1982.0515 108.0080 -206343.5371 17987.3465 120.0962 0.0000 34156.0735 -149171.5377 298.2935 -183327.6113 -149078.5562 297.9414 85.9420 118.3505 555661.2266 -19.2904 -19.0283 PRESSURE: 491680 -66.3769 -110.431 -14.2605 -79.8245 287.049 -121.55 -98.6894 -166.615 168.477 GPRESSURE: 491680 8.00948 -101.103 -16.6957 -52.3949 270.877 -101.009 -38.3188 -201.167 217.743 PRESSAVG: 491680 50.1815 -11.1384 60.7891 5.6665 35.5613 -26.4848 -32.9586 -18.7138 -117.011 GPRESSAVG: 491680 47.0537 -4.61663 56.7066 5.95788 35.4077 -28.2683 -24.2445 -23.0606 -112.867 TIMING: 491680 CPU: 1487.12, 0.00291734/step Wall: 1487.12, 0.00291734/step, 0.00674229 hours remaining, 208.574219 MB of memory in use. ENERGY: 491680 724.0955 2077.9472 1972.6924 109.8200 -206540.7904 18147.5410 115.2106 0.0000 34259.7425 -149133.7413 299.1989 -183393.4838 -149033.9737 299.9072 129.7164 165.5431 555552.6224 -10.4228 -10.1353 PRESSURE: 491720 -131.871 235.787 17.5537 262.583 -51.0535 24.0071 -26.4445 -72.6507 -326.83 GPRESSURE: 491720 -102.761 300.621 -96.4018 220.144 -46.297 -57.4737 73.5605 -12.9471 -278.562 PRESSAVG: 491720 -30.7547 179.609 48.2728 204.776 73.6742 48.0074 -21.0293 -40.4555 -89.172 GPRESSAVG: 491720 -27.3474 183.624 45.9875 204.303 70.0788 41.9406 -21.3455 -30.2122 -89.1111 TIMING: 491720 CPU: 1487.24, 0.00295599/step Wall: 1487.24, 0.002956/step, 0.00679879 hours remaining, 208.574219 MB of memory in use. ENERGY: 491720 733.8677 2091.5868 1966.2378 123.9227 -205994.2309 17680.5474 109.8209 0.0000 34134.2607 -149153.9868 298.1030 -183288.2476 -149057.8484 298.9642 -169.9182 -142.5401 555927.7655 -15.4175 -15.4599 PRESSURE: 491760 136.236 -205.503 -79.2327 -240.127 487.819 308.4 -83.3883 267.979 271.974 GPRESSURE: 491760 220.071 -132.352 -48.1193 -245.38 524.373 238.666 -30.265 241.203 259.017 PRESSAVG: 491760 13.3113 108.325 -67.1733 106.149 88.5631 197.69 -102.204 123.854 -86.081 GPRESSAVG: 491760 12.828 111.17 -56.892 103.219 90.4625 202.378 -110.547 113.618 -86.0961 TIMING: 491760 CPU: 1487.35, 0.00290507/step Wall: 1487.35, 0.00290507/step, 0.00664938 hours remaining, 208.574219 MB of memory in use. ENERGY: 491760 696.6383 2045.1711 1960.9553 103.8817 -206502.0089 18175.7533 113.8074 0.0000 34207.5967 -149198.2051 298.7434 -183405.8017 -149101.8810 298.6286 298.6765 334.4872 554416.6809 5.2645 5.7314 PRESSURE: 491800 278.012 -15.7784 -4.08676 -79.6689 5.0521 80.5292 12.3513 105.758 -28.7596 GPRESSURE: 491800 299.813 -12.2655 -6.92916 -84.0178 64.553 128.796 14.7976 113.69 -13.4114 PRESSAVG: 491800 -48.455 88.651 -60.5118 37.0466 30.1259 177.431 -36.612 176 -2.26417 GPRESSAVG: 491800 -52.4381 81.1354 -59.8103 28.2741 29.5867 185.985 -35.0158 169.827 1.98508 TIMING: 491800 CPU: 1487.47, 0.00295188/step Wall: 1487.47, 0.00295188/step, 0.00672372 hours remaining, 208.574219 MB of memory in use. ENERGY: 491800 725.5799 2062.4469 1980.2549 116.8288 -206268.8413 17947.3532 113.2086 0.0000 34160.3412 -149162.8278 298.3308 -183323.1690 -149067.4456 298.5969 84.7682 116.9848 555522.1923 -6.8644 -6.9555 PRESSURE: 491840 44.1455 103.76 -172.687 31.9573 -201.885 -43.2999 -157.544 57.6932 158.078 GPRESSURE: 491840 97.593 160.342 -214.254 -30.6884 -172.403 5.98223 -127.338 131.047 166.123 PRESSAVG: 491840 58.525 47.1347 -45.5016 -22.6985 -83.182 61.2738 -32.4673 119.167 -26.9058 GPRESSAVG: 491840 62.1321 40.9195 -46.3916 -5.68059 -77.73 56.9323 -31.211 132.031 -35.9384 TIMING: 491840 CPU: 1487.59, 0.00294931/step Wall: 1487.59, 0.00294931/step, 0.0066851 hours remaining, 208.574219 MB of memory in use. ENERGY: 491840 749.2218 2036.4370 1961.7788 101.7554 -206366.8780 17812.5374 117.7617 0.0000 34433.3878 -149153.9981 300.7153 -183587.3859 -149045.4691 299.8032 0.1129 30.4380 555119.1064 -17.1876 -17.1788 PRESSURE: 491880 -46.4463 156.383 -30.1261 113.005 -165.064 -135.775 -49.861 27.0587 31.5081 GPRESSURE: 491880 -11.7954 186.687 -58.3315 111.417 -130.546 -90.5059 -36.4512 24.1616 81.0748 PRESSAVG: 491880 10.7752 66.593 10.2611 5.15521 56.8099 -104.701 3.56684 37.6078 -31.0489 GPRESSAVG: 491880 13.3999 68.3132 6.45168 0.160318 54.5658 -115.696 4.43808 39.7511 -31.3305 TIMING: 491880 CPU: 1487.71, 0.00295694/step Wall: 1487.71, 0.00295694/step, 0.00666955 hours remaining, 208.574219 MB of memory in use. ENERGY: 491880 742.4531 2029.6126 1975.8364 110.4847 -206371.9049 17867.7090 119.4569 0.0000 34389.9283 -149136.4240 300.3358 -183526.3523 -149031.5853 299.6977 -60.0006 -20.4222 555653.8443 12.1787 12.2117 PRESSURE: 491920 -15.8136 -67.8797 -21.3327 -81.5335 197.004 -51.0401 72.1148 99.0224 -24.4295 GPRESSURE: 491920 -0.589911 -141.669 -52.3346 3.4822 247.286 -51.6328 175.684 102.411 6.28323 PRESSAVG: 491920 -12.4654 58.4187 -9.18415 30.5159 78.8718 -67.6533 14.8228 103.535 -73.5627 GPRESSAVG: 491920 -8.97822 64.161 -4.16483 26.2822 74.8037 -55.8823 11.2226 100.953 -74.0545 TIMING: 491920 CPU: 1487.83, 0.00303009/step Wall: 1487.83, 0.00303008/step, 0.00680086 hours remaining, 208.574219 MB of memory in use. ENERGY: 491920 714.9472 2064.6360 1977.5932 112.2793 -206368.9490 18051.6091 122.8707 0.0000 34279.8122 -149045.2012 299.3741 -183325.0134 -148941.1717 300.2134 52.2536 84.3266 555839.5888 -2.3855 -2.7430 PRESSURE: 491960 -90.2458 48.0405 -210.908 40.177 206.818 50.7578 -33.8702 165.897 107.053 GPRESSURE: 491960 8.09354 78.7853 -202.473 61.8878 211.593 22.8941 29.9331 208.247 115.503 PRESSAVG: 491960 -82.8885 69.8454 -153.394 54.9896 38.8316 45.1865 -10.6131 172.12 56.4658 GPRESSAVG: 491960 -84.4581 66.6804 -146.754 57.9981 39.9224 29.7413 -9.47284 171.839 56.0848 TIMING: 491960 CPU: 1487.95, 0.00294736/step Wall: 1487.95, 0.00294736/step, 0.00658245 hours remaining, 208.574219 MB of memory in use. ENERGY: 491960 694.7155 2026.9759 1968.9324 105.4537 -205505.0753 17523.8299 123.2125 0.0000 33976.4489 -149085.5065 296.7248 -183061.9554 -148994.0299 298.0138 74.5420 111.7300 555871.2053 4.1363 3.8497 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 492000 WRITING COORDINATES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 492000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 492000 -242.328 31.584 -104.226 88.571 161.697 -71.5179 2.01743 -31.8767 -159.941 GPRESSURE: 492000 -256.967 118.075 -14.3008 -5.45033 189.914 -80.1036 18.4616 11.0519 -76.959 PRESSAVG: 492000 2.83766 -30.4425 -257.014 -0.952089 97.5139 -74.3153 -107.383 0.0553987 -17.9582 GPRESSAVG: 492000 2.32369 -32.0164 -258.57 0.515124 98.7676 -64.416 -112.765 -4.14495 -18.1328 TIMING: 492000 CPU: 1488.11, 0.00410585/step Wall: 1488.11, 0.00410585/step, 0.00912411 hours remaining, 208.632812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 492000 745.3369 2054.1040 1978.8450 119.5632 -205792.5022 17561.0271 121.3823 0.0000 34209.0968 -149003.1468 298.7566 -183212.2435 -148904.5137 298.0720 -80.1909 -48.0040 556451.2860 27.4644 27.6528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 492000 PRESSURE: 492040 -300.284 -128.478 33.8366 -60.1833 166.34 -213.642 67.4364 -220.449 -89.7209 GPRESSURE: 492040 -233.362 -64.9831 39.8442 -59.9086 214.688 -174.946 84.2781 -192.258 -102.13 PRESSAVG: 492040 -178.68 2.1119 -58.7861 61.0553 87.6598 -94.043 9.15454 -91.1325 115.814 GPRESSAVG: 492040 -178.885 4.45799 -62.5757 57.8164 89.9001 -101.55 18.1107 -82.7925 113.682 TIMING: 492040 CPU: 1488.23, 0.00303648/step Wall: 1488.23, 0.00303648/step, 0.00671398 hours remaining, 208.632812 MB of memory in use. ENERGY: 492040 712.4931 2123.7231 1974.5648 104.4397 -205801.2708 17617.7280 119.6383 0.0000 34254.6209 -148894.0629 299.1541 -183148.6838 -148794.2834 298.8070 -74.5549 -40.2679 556970.0077 8.2646 8.2326 PRESSURE: 492080 14.291 -1.66737 24.5513 57.3113 128.651 109.135 -38.5039 75.073 -216.651 GPRESSURE: 492080 71.5818 8.69793 21.8238 14.7522 152.274 144.817 -110.868 68.1168 -190.53 PRESSAVG: 492080 -107.92 4.83787 -36.715 68.5416 110.756 40.0203 -61.6737 22.2897 -85.3489 GPRESSAVG: 492080 -105.24 -3.38508 -47.4083 71.1219 107.567 40.0716 -63.6668 22.776 -84.8923 TIMING: 492080 CPU: 1488.35, 0.00296977/step Wall: 1488.35, 0.00296977/step, 0.00653349 hours remaining, 208.632812 MB of memory in use. ENERGY: 492080 722.7071 2030.2481 1974.8825 124.1844 -205951.1839 17747.9062 120.3206 0.0000 34280.7925 -148950.1426 299.3827 -183230.9351 -148849.6149 298.9322 -24.5697 11.1087 556505.4718 -27.5044 -27.5216 PRESSURE: 492120 -243.75 -4.18851 -39.78 49.5083 -55.2359 -126.892 -76.9303 -157.565 -139.26 GPRESSURE: 492120 -214.822 59.0412 -76.6107 48.7327 1.62175 33.6973 -77.9733 -154.1 -124.438 PRESSAVG: 492120 47.5345 -46.453 -15.39 -0.574168 35.6936 -24.9959 -80.7271 -61.9558 -177.737 GPRESSAVG: 492120 41.666 -39.5316 2.48794 4.8954 35.2204 -14.3831 -86.5061 -67.5597 -171.083 TIMING: 492120 CPU: 1488.47, 0.00296133/step Wall: 1488.47, 0.00296133/step, 0.00648201 hours remaining, 208.632812 MB of memory in use. ENERGY: 492120 758.9344 2051.1831 1988.9438 107.4597 -205678.2059 17507.1111 117.9851 0.0000 34220.5758 -148926.0129 298.8568 -183146.5887 -148830.8420 299.1011 -146.0820 -112.5458 556315.8987 -31.5030 -31.3988 PRESSURE: 492160 178.141 118.358 -116.574 158.277 43.2008 171.745 -40.1901 133.552 21.7717 GPRESSURE: 492160 211.874 188.876 -164.219 57.2507 75.4319 166.752 -9.6595 92.6319 63.6858 PRESSAVG: 492160 57.446 -112.099 -136.608 -62.111 -36.7493 -21.9465 -110.525 -53.0079 -45.4581 GPRESSAVG: 492160 56.8825 -107.562 -145.599 -74.1188 -36.199 -30.3564 -112.023 -49.7417 -45.738 TIMING: 492160 CPU: 1488.59, 0.0029721/step Wall: 1488.59, 0.0029721/step, 0.00647258 hours remaining, 208.632812 MB of memory in use. ENERGY: 492160 739.4983 2021.5219 1980.6102 122.3505 -206072.4036 17950.1237 112.7569 0.0000 34188.0675 -148957.4746 298.5729 -183145.5421 -148870.5045 299.6351 81.0380 116.9973 556164.1675 -8.2538 -8.3515 PRESSURE: 492200 -142.272 -189.876 -39.6298 -81.3697 -32.2952 246.76 90.8183 186.051 -85.0817 GPRESSURE: 492200 -101.127 -128.06 -67.2373 -44.166 -26.4188 321.929 145.378 109.119 -32.9427 PRESSAVG: 492200 59.3378 -47.6911 -98.8108 33.6104 2.7676 68.3366 5.75157 28.5516 -53.4134 GPRESSAVG: 492200 62.851 -54.4801 -99.8069 47.794 1.30021 71.1477 12.3368 33.3812 -53.7621 TIMING: 492200 CPU: 1488.71, 0.0029261/step Wall: 1488.71, 0.0029261/step, 0.00633987 hours remaining, 208.632812 MB of memory in use. ENERGY: 492200 749.8782 2067.0874 1963.8043 103.8283 -205957.2260 17780.5807 119.4964 0.0000 34224.8474 -148947.7033 298.8941 -183172.5508 -148858.4833 298.7640 -86.5498 -53.4960 556243.3961 2.8973 3.4631 PRESSURE: 492240 -41.8485 -67.4674 -157.873 -1.19213 -15.9259 239.337 53.2261 89.1514 -223.203 GPRESSURE: 492240 -7.2422 -57.4432 -77.3543 14.0327 8.64653 242.22 31.9876 64.0624 -166.458 PRESSAVG: 492240 12.9726 -7.28925 -240.596 88.0557 -83.3814 157.943 -68.7903 45.5577 37.1898 GPRESSAVG: 492240 14.5889 -4.05 -247.287 77.6015 -81.9142 165.187 -76.4134 31.9697 33.7048 TIMING: 492240 CPU: 1488.83, 0.00297208/step Wall: 1488.83, 0.00297207/step, 0.00640647 hours remaining, 208.632812 MB of memory in use. ENERGY: 492240 735.0387 2040.8435 1959.9439 118.9530 -205754.2418 17607.8882 118.5451 0.0000 34213.0817 -148959.9476 298.7914 -183173.0294 -148871.1687 299.0371 -93.6592 -55.0179 555894.5506 -11.0730 -11.2068 PRESSURE: 492280 116.931 11.8207 -27.5678 -2.35514 227.743 13.2195 176.99 -102.139 101.925 GPRESSURE: 492280 143.443 -80.2576 -59.1332 93.5212 269.986 1.7237 109.143 -36.8236 129.367 PRESSAVG: 492280 -115.429 41.5808 -117.529 61.4394 162.042 185.48 97.3699 46.5372 88.9422 GPRESSAVG: 492280 -117.102 35.4875 -106.557 64.5846 164.133 178.554 96.2473 53.374 90.4548 TIMING: 492280 CPU: 1488.94, 0.00291737/step Wall: 1488.94, 0.00291737/step, 0.00625614 hours remaining, 208.632812 MB of memory in use. ENERGY: 492280 700.5217 2079.4576 1969.3416 112.0291 -205903.3783 17794.7674 123.3284 0.0000 34240.5724 -148883.3601 299.0314 -183123.9325 -148784.8961 299.4607 148.8663 180.9323 556049.5144 45.1853 45.8288 LDB: ============= START OF LOAD BALANCING ============== 1492.35 LDB: ============== END OF LOAD BALANCING =============== 1492.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1492.35 PRESSURE: 492320 -8.68716 -24.9767 -124.985 -60.3682 -73.8062 183.438 34.1635 90.616 -217.941 GPRESSURE: 492320 67.2346 -37.09 -82.8984 -122.567 -57.511 220.701 19.7905 100.348 -205.749 PRESSAVG: 492320 8.92215 41.6488 -147.195 16.7289 -0.540663 105.865 44.3961 14.0115 69.1844 GPRESSAVG: 492320 13.7479 55.5972 -148.949 4.64441 -0.962605 110.774 56.8141 7.63021 64.8559 TIMING: 492320 CPU: 1489.06, 0.00296867/step Wall: 1489.06, 0.00296867/step, 0.00633315 hours remaining, 207.203125 MB of memory in use. ENERGY: 492320 718.0181 2058.6156 1971.6467 100.1786 -205907.3921 17491.3839 119.1490 0.0000 34600.1167 -148848.2834 302.1714 -183448.4001 -148744.7399 300.3231 -100.1449 -65.3420 556565.5635 25.8553 25.8804 PRESSURE: 492360 -46.247 81.8446 -74.7874 38.8535 -176.934 -114.731 16.0387 -144.155 -17.4174 GPRESSURE: 492360 -1.65112 110.883 -24.688 19.8931 -70.7891 -60.632 2.40454 -133.021 -66.2955 PRESSAVG: 492360 142.792 -9.66432 -129.355 -54.8205 -38.3034 -16.8979 8.86925 -83.0426 -93.3673 GPRESSAVG: 492360 142.552 -12.9114 -135.71 -52.7137 -43.3349 -20.0795 2.30101 -78.2215 -87.9907 TIMING: 492360 CPU: 1489.18, 0.00296266/step Wall: 1489.18, 0.00296266/step, 0.00628742 hours remaining, 207.203125 MB of memory in use. ENERGY: 492360 719.4906 2071.8216 1970.2632 111.0110 -205859.1281 17604.9577 116.2258 0.0000 34402.6239 -148862.7342 300.4467 -183265.3581 -148767.0694 300.4195 -80.1996 -46.2452 556417.5655 3.7072 3.7423 LDB: ============= START OF LOAD BALANCING ============== 1492.65 LDB: Largest compute 4820 load 0.028126 is 23.9% of average load 0.117929 LDB: Average compute 0.001721 is 1.5% of average load 0.117929 LDB: TIME 1492.65 LOAD: AVG 0.117929 MAX 0.163547 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.203 MB LDB: TIME 1492.65 LOAD: AVG 0.117929 MAX 0.163547 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.203 MB LDB: TIME 1492.65 LOAD: AVG 0.117929 MAX 0.163547 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1492.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1492.66 PRESSURE: 492400 -179.617 -38.9892 196.456 -29.0161 -147.816 30.7742 171.486 -36.2147 -185.943 GPRESSURE: 492400 -130.824 -48.3435 195.432 -74.422 -152.387 27.0677 177.211 -55.1394 -138.814 PRESSAVG: 492400 -56.4836 25.0767 64.8191 10.5941 57.1489 29.9971 85.814 -25.2819 -94.1808 GPRESSAVG: 492400 -53.473 19.145 62.7875 21.5846 60.2669 32.6905 85.1244 -26.0862 -99.8176 TIMING: 492400 CPU: 1489.31, 0.00318167/step Wall: 1489.31, 0.00318166/step, 0.00671684 hours remaining, 209.855469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 492400 710.2264 2088.5022 1970.3672 121.5454 -205532.5909 17505.1051 118.8640 0.0000 34177.4261 -148840.5545 298.4800 -183017.9805 -148747.2475 299.5899 -171.1255 -140.6751 557423.6886 -31.1718 -31.0079 PRESSURE: 492440 -75.2639 -165.345 283.854 -145.735 -48.6776 285.019 226.481 242.324 223.586 GPRESSURE: 492440 -53.4931 -158.48 306.011 -152.86 47.7031 346.053 125.414 263.994 194.962 PRESSAVG: 492440 -81.553 -107.554 43.8792 -87.045 -15.0004 231.038 -14.8033 159.11 -56.8597 GPRESSAVG: 492440 -80.181 -106.029 50.4607 -86.4189 -12.9257 222.268 -18.8834 163.425 -60.5807 TIMING: 492440 CPU: 1489.42, 0.00292007/step Wall: 1489.42, 0.00292008/step, 0.00613216 hours remaining, 210.058594 MB of memory in use. ENERGY: 492440 700.5667 2048.0136 1993.6946 123.6789 -205707.9748 17647.6807 111.8242 0.0000 34222.5517 -148859.9644 298.8741 -183082.5161 -148764.6887 299.1429 33.2148 63.0573 555830.8912 -51.1377 -51.2291 PRESSURE: 492480 -147.804 73.2587 -54.1671 125.755 55.8376 14.2792 18.1115 132.829 -194.839 GPRESSURE: 492480 -183.283 17.5456 -84.7792 178.824 106.704 27.8909 65.8954 91.6266 -113.989 PRESSAVG: 492480 -136.953 -35.8225 -55.4514 -3.03803 196.418 58.3736 -44.5513 95.6317 -12.8867 GPRESSAVG: 492480 -150.031 -34.5325 -48.3936 -6.15548 196.609 71.3594 -40.5456 86.7712 0.157994 TIMING: 492480 CPU: 1489.54, 0.00293523/step Wall: 1489.54, 0.00293523/step, 0.00613138 hours remaining, 210.058594 MB of memory in use. ENERGY: 492480 746.9697 2091.9200 1965.9287 115.6243 -205948.5182 17738.0869 118.8704 0.0000 34331.0041 -148840.1141 299.8212 -183171.1182 -148747.1757 300.4817 -95.6018 -63.5227 556319.0959 15.5263 15.5786 PRESSURE: 492520 -131.858 54.2268 -202.944 99.4888 153.27 -174.027 -101.517 2.16938 -301.471 GPRESSURE: 492520 -126.604 60.5021 -267.625 81.6832 217.542 -137.096 -48.1998 -27.2253 -263.7 PRESSAVG: 492520 -125.642 81.8763 -137.329 140.245 191.908 -155.891 -43.3301 9.96239 31.0711 GPRESSAVG: 492520 -123.225 82.1222 -147.848 139.594 189.626 -172.672 -42.5185 12.0655 30.0698 TIMING: 492520 CPU: 1489.66, 0.00297711/step Wall: 1489.66, 0.00297711/step, 0.00618577 hours remaining, 210.128906 MB of memory in use. ENERGY: 492520 698.5469 2093.9622 1962.7146 123.0201 -205822.5759 17761.3907 119.3912 0.0000 34276.5685 -148786.9816 299.3458 -183063.5502 -148689.8046 299.8486 -93.3530 -57.5873 557706.1826 32.4458 32.1569 PRESSURE: 492560 -80.6776 115.88 -105.476 181.761 -197.141 -39.0687 -29.8578 74.1616 -222.738 GPRESSURE: 492560 -56.6959 124.655 -149.431 194.944 -205.72 37.4547 -56.9994 58.7181 -141.66 PRESSAVG: 492560 58.3755 -69.0955 -146.819 -15.0295 88.8917 -96.2505 -45.7464 53.8165 -120.136 GPRESSAVG: 492560 55.8159 -64.7755 -140.104 -19.5612 91.2703 -85.8414 -51.5445 50.2509 -120.904 TIMING: 492560 CPU: 1489.78, 0.00296441/step Wall: 1489.78, 0.00296441/step, 0.00612645 hours remaining, 210.128906 MB of memory in use. ENERGY: 492560 740.3931 2015.6233 1985.0830 114.7326 -205765.6420 17620.7748 127.8837 0.0000 34468.8501 -148692.3015 301.0250 -183161.1516 -148596.9975 300.1939 -166.8522 -134.6920 557738.8575 9.0438 8.7274 PRESSURE: 492600 -199.534 3.86944 188.702 53.2114 -365.937 134.911 224.794 79.7871 296.211 GPRESSURE: 492600 -128.627 -6.53058 190.473 109.53 -316.35 159.823 161.577 26.4469 267.769 PRESSAVG: 492600 -108.556 -10.4679 -10.7314 46.8405 -95.6494 69.8382 44.8325 94.3219 161.804 GPRESSAVG: 492600 -100.69 -19.0144 -13.6313 48.9172 -96.4088 68.5118 53.4531 101.209 152.856 TIMING: 492600 CPU: 1489.9, 0.0029507/step Wall: 1489.9, 0.0029507/step, 0.00606532 hours remaining, 210.128906 MB of memory in use. ENERGY: 492600 728.1569 2044.2023 2007.0536 126.9123 -205854.5430 17653.0284 127.1005 0.0000 34555.2227 -148612.8660 301.7794 -183168.0888 -148516.1147 300.7339 -89.7535 -59.0692 556013.8702 -14.1338 -14.7474 PRESSURE: 492640 54.9601 -45.8173 -8.15854 -17.0093 -128.621 40.8873 -3.86501 -69.14 -31.677 GPRESSURE: 492640 68.3614 -44.4911 -38.3816 -83.1559 -72.3538 81.2228 -19.7138 -116.909 9.5203 PRESSAVG: 492640 -47.5763 -38.3535 31.9589 -5.57509 -137.522 102.365 46.335 15.8815 143.821 GPRESSAVG: 492640 -54.8716 -39.4853 33.4418 4.21486 -139.243 102.973 43.6235 7.53291 153.538 TIMING: 492640 CPU: 1490.01, 0.00294966/step Wall: 1490.01, 0.00294966/step, 0.00603041 hours remaining, 210.128906 MB of memory in use. ENERGY: 492640 709.1605 2059.7790 1944.5519 116.2308 -205592.2168 17413.2385 112.8139 0.0000 34573.3717 -148663.0706 301.9379 -183236.4423 -148563.8970 300.6647 -35.1125 1.8426 556772.5237 -13.7592 -13.5254 PRESSURE: 492680 -296.894 9.5886 216.472 83.0564 -107.451 155.797 252.125 72.2747 305.408 GPRESSURE: 492680 -202.806 10.9137 174.902 94.8485 -49.6168 109.988 232.803 66.3434 258.072 PRESSAVG: 492680 -45.6459 -31.9631 64.3794 20.4958 -55.8613 87.0969 84.563 -8.78256 176.985 GPRESSAVG: 492680 -38.201 -36.0014 69.0088 8.8459 -60.4937 73.0127 87.1567 6.03234 174.486 TIMING: 492680 CPU: 1490.13, 0.00295635/step Wall: 1490.13, 0.00295635/step, 0.00601125 hours remaining, 210.128906 MB of memory in use. ENERGY: 492680 743.1278 2049.8724 1977.2671 118.8863 -205672.7195 17701.4053 115.9011 0.0000 34252.1696 -148714.0899 299.1327 -182966.2594 -148614.4428 300.6680 -32.9788 1.8831 556795.6352 25.1593 25.2638 PRESSURE: 492720 -140.204 -160.048 31.3395 -29.786 -313.963 5.60094 86.6874 -38.5184 -183.937 GPRESSURE: 492720 -105.482 -170.154 -12.8601 -78.8779 -302.814 20.998 63.0834 -69.6375 -119.194 PRESSAVG: 492720 -114.45 -89.4928 44.7037 5.88351 -56.6372 110.546 81.1234 34.5091 51.333 GPRESSAVG: 492720 -121.189 -68.1177 41.0411 5.8145 -48.7398 119.721 77.0696 30.5646 49.623 TIMING: 492720 CPU: 1490.25, 0.00297436/step Wall: 1490.25, 0.00297436/step, 0.00601482 hours remaining, 210.128906 MB of memory in use. ENERGY: 492720 740.7923 2041.0609 2000.5457 122.3741 -205598.9700 17447.2502 111.6310 0.0000 34394.9517 -148740.3640 300.3797 -183135.3157 -148642.7410 299.5103 -212.7011 -175.8302 557803.5041 -39.9180 -40.1020 PRESSURE: 492760 -77.5394 19.0925 0.158514 112.425 91.2889 -67.8088 115.152 -16.9387 273.56 GPRESSURE: 492760 26.9895 34.4085 -4.07868 77.4829 79.176 -61.4741 182.263 9.61405 284.577 PRESSAVG: 492760 -77.4159 -90.1856 91.1893 37.5959 8.8582 -59.0233 191.267 -51.9752 108.151 GPRESSAVG: 492760 -81.3036 -111.12 99.5772 38.2079 10.4769 -60.9533 197.803 -49.6682 109.29 TIMING: 492760 CPU: 1490.37, 0.00293742/step Wall: 1490.37, 0.00293742/step, 0.00590748 hours remaining, 210.128906 MB of memory in use. ENERGY: 492760 725.6425 2054.5259 1993.6456 109.5568 -205732.0477 17837.5080 116.3585 0.0000 34132.4721 -148762.3383 298.0874 -182894.8104 -148667.7706 300.1933 95.7700 130.2475 556785.9089 13.1979 12.8211 PRESSURE: 492800 -464.758 109.725 -144.12 152.236 -91.845 -35.5068 -59.635 15.034 -87.3978 GPRESSURE: 492800 -419.952 141.015 -106.155 109.888 -76.8325 -2.82464 -41.3872 -31.6346 -59.4353 PRESSAVG: 492800 -163.134 -46.5728 -128.503 22.8951 -47.3758 -67.4463 -35.3154 -10.2136 154.844 GPRESSAVG: 492800 -160.084 -44.763 -135.856 35.4422 -48.5194 -67.5683 -39.2949 -15.9277 152.885 TIMING: 492800 CPU: 1490.49, 0.00291279/step Wall: 1490.49, 0.00291279/step, 0.00582558 hours remaining, 210.128906 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: 492800 715.5938 2048.1172 1976.4193 113.9257 -205664.2610 17519.8439 117.0256 0.0000 34450.8083 -148722.5272 300.8675 -183173.3356 -148622.7905 299.4777 -214.6670 -185.4064 557298.5391 -18.5554 -18.5725 PRESSURE: 492840 98.2981 -208.189 -159.326 -203.282 41.9607 118.523 -93.4515 144.637 -70.7611 GPRESSURE: 492840 153.383 -239.643 -97.7706 -143.935 76.4976 186.872 -93.9344 233.256 -53.7404 PRESSAVG: 492840 -141.524 10.1516 -144.742 25.3037 -14.8522 11.6457 -74.1412 39.2875 108.309 GPRESSAVG: 492840 -134.844 13.1735 -142.154 16.4094 -19.0756 12.4586 -75.7143 50.452 105.51 TIMING: 492840 CPU: 1490.6, 0.00294751/step Wall: 1490.6, 0.00294751/step, 0.00586227 hours remaining, 210.199219 MB of memory in use. ENERGY: 492840 718.8095 2034.8766 1990.7167 119.4545 -205718.8710 17752.8970 115.2355 0.0000 34269.5930 -148717.2882 299.2849 -182986.8812 -148619.5141 299.5281 23.1659 58.7134 556511.4900 -16.0225 -16.1365 PRESSURE: 492880 106.697 103.519 -172.38 96.0488 -15.12 -85.5087 -39.2147 5.39899 -31.1187 GPRESSURE: 492880 146.06 103.902 -287.825 103.506 -33.5351 -139.027 54.4047 46.1294 47.9355 PRESSAVG: 492880 7.67943 -105.103 -139.17 -111.329 67.11 37.3958 -50.2319 94.8978 69.3705 GPRESSAVG: 492880 4.70439 -108.539 -147.359 -112.353 65.9269 42.4604 -48.9016 90.3016 74.289 TIMING: 492880 CPU: 1490.72, 0.00294779/step Wall: 1490.72, 0.00294779/step, 0.00583007 hours remaining, 210.199219 MB of memory in use. ENERGY: 492880 752.1867 2059.2515 1965.9383 120.4557 -206043.3196 17785.0582 107.3463 0.0000 34507.3561 -148745.7269 301.3613 -183253.0830 -148652.6347 300.6786 20.1527 53.4869 556674.7718 48.0533 48.3068 PRESSURE: 492920 -97.8459 -115.58 -111.335 -101.77 145.073 -19.8418 -42.555 -16.7895 -128.692 GPRESSURE: 492920 -68.854 -113.636 -139.816 -131.153 172.853 -13.5794 16.7484 -91.1528 -66.0509 PRESSAVG: 492920 -113.821 -81.2177 -147.359 -66.6625 100.163 -111.776 -42.5979 -58.3088 56.5507 GPRESSAVG: 492920 -113.586 -76.5279 -156.324 -66.6964 103.079 -116.717 -35.4345 -54.7874 55.2199 TIMING: 492920 CPU: 1490.84, 0.00293397/step Wall: 1490.84, 0.00293397/step, 0.00577015 hours remaining, 210.199219 MB of memory in use. ENERGY: 492920 731.2727 2018.0641 1990.3097 115.4675 -205720.9898 17552.9389 126.7452 0.0000 34435.1087 -148751.0831 300.7304 -183186.1918 -148651.3397 301.2248 -27.1550 12.6493 557258.0964 14.2974 14.9044 PRESSURE: 492960 -183.905 -153.832 127.946 -108.448 -109.615 -215.085 103.191 -171.501 -361.975 GPRESSURE: 492960 -165.247 -167.128 139.318 -83.7373 -114.413 -218.726 91.7675 -139.675 -273.556 PRESSAVG: 492960 20.7712 -1.48892 -15.9834 16.3157 21.544 -11.8114 2.20984 5.93299 -105.952 GPRESSAVG: 492960 16.7007 -1.73147 -3.91143 22.2675 26.6712 -16.7543 -1.49138 -0.486641 -107.544 TIMING: 492960 CPU: 1490.96, 0.00290913/step Wall: 1490.96, 0.00290913/step, 0.00568897 hours remaining, 210.199219 MB of memory in use. ENERGY: 492960 759.8150 2057.8917 1983.0658 113.7650 -205567.1040 17473.6212 127.9571 0.0000 34285.8100 -148765.1783 299.4265 -183050.9883 -148676.2259 300.4851 -218.4982 -184.4056 557681.1051 -21.2122 -21.3908 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 493000 WRITING COORDINATES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART COORDINATES PRESSURE: 493000 49.0526 93.4011 226.447 153.232 -69.112 254.356 181.337 330.364 191.424 GPRESSURE: 493000 78.0628 130.955 177.909 217.806 -0.944522 253.793 235.366 280.369 177.411 PRESSAVG: 493000 -96.2732 -76.0906 141.06 -11.69 50.5967 -82.1834 93.4042 -18.0024 -87.8812 GPRESSAVG: 493000 -90.4884 -85.6809 139.831 -14.8629 43.1263 -76.2401 96.5698 -18.2957 -86.4104 TIMING: 493000 CPU: 1491.08, 0.00322572/step Wall: 1491.08, 0.00322572/step, 0.00627224 hours remaining, 210.324219 MB of memory in use. ENERGY: 493000 735.3101 2031.6676 2004.5093 123.4214 -205927.7006 17814.8395 119.9025 0.0000 34382.7913 -148715.2588 300.2735 -183098.0501 -148620.3231 300.1430 57.1215 84.8430 556538.2211 -44.5192 -44.5908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 493000 WRITING VELOCITIES TO RESTART FILE AT STEP 493000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 493040 192.815 56.175 72.9596 100.408 34.722 95.1322 63.3474 120.489 210.749 GPRESSURE: 493040 292.708 92.9982 150.381 124.744 23.9568 68.0855 37.2387 62.2524 226.352 PRESSAVG: 493040 72.7273 2.94192 138.319 59.9774 -129.451 91.7243 114.505 134.349 38.2024 GPRESSAVG: 493040 72.8407 18.1561 135.854 53.0316 -120.946 98.1783 109.119 135.652 30.7562 TIMING: 493040 CPU: 1491.21, 0.00311819/step Wall: 1491.21, 0.00311819/step, 0.00602849 hours remaining, 210.324219 MB of memory in use. ENERGY: 493040 751.8500 2048.8811 1978.5755 107.0239 -206238.4954 17945.5701 110.2797 0.0000 34623.6401 -148672.6751 302.3769 -183296.3152 -148577.2921 301.1571 146.0954 181.0056 555467.9009 -6.1739 -5.7831 PRESSURE: 493080 44.1967 -28.7117 -87.5974 -19.2776 -14.9611 107.744 -7.57009 127.685 287.785 GPRESSURE: 493080 65.8409 -61.783 -142.125 -34.0793 61.8962 12.5403 45.8918 171.206 277.221 PRESSAVG: 493080 110.422 -55.3165 20.1178 -38.0229 -180.529 161.183 39.4112 176.344 132.196 GPRESSAVG: 493080 110.199 -61.8459 31.441 -30.2416 -186.426 163.759 33.2217 174.758 138.099 TIMING: 493080 CPU: 1491.33, 0.00295962/step Wall: 1491.33, 0.00295962/step, 0.00568905 hours remaining, 210.324219 MB of memory in use. ENERGY: 493080 773.2855 2059.0464 1979.5584 113.7739 -206297.1108 18065.6124 120.4211 0.0000 34566.4831 -148618.9299 301.8777 -183185.4131 -148530.4251 301.1068 105.6736 134.9862 555632.3266 20.6962 20.6238 PRESSURE: 493120 143.099 91.8875 -276.947 116.655 19.0076 32.2929 -105.471 57.7356 196.093 GPRESSURE: 493120 158.327 180.356 -172.798 119.578 9.00875 -45.6367 -112.353 107.637 292.573 PRESSAVG: 493120 55.1134 45.6537 -125.815 52.0874 -198.753 86.0995 15.0128 107.788 87.1147 GPRESSAVG: 493120 55.2657 46.0013 -139.866 58.9335 -204.99 78.6262 18.9597 112.818 93.3466 TIMING: 493120 CPU: 1491.44, 0.00289908/step Wall: 1491.44, 0.00289908/step, 0.00554046 hours remaining, 210.324219 MB of memory in use. ENERGY: 493120 748.5126 2044.9986 1966.2630 115.0854 -205978.7423 18010.1673 113.4993 0.0000 34328.8571 -148651.3589 299.8024 -182980.2161 -148555.0620 300.1706 119.3997 153.3030 555558.6822 -18.8415 -18.7926 PRESSURE: 493160 140.874 -34.7138 -110.009 45.867 45.0104 11.3481 -9.72224 9.25151 276.852 GPRESSURE: 493160 184.75 -43.64 -119.17 23.8677 126.071 55.1964 -25.2562 -34.4555 246.12 PRESSAVG: 493160 79.1739 40.8904 -180.516 98.6702 31.8529 8.88934 -55.2614 11.1002 42.4202 GPRESSAVG: 493160 82.487 46.3854 -167.063 92.4358 31.2181 4.74975 -57.889 12.6917 39.814 TIMING: 493160 CPU: 1491.56, 0.00291787/step Wall: 1491.56, 0.00291787/step, 0.00554395 hours remaining, 210.324219 MB of memory in use. ENERGY: 493160 749.1841 2027.2253 1946.7265 113.7416 -205967.7561 18136.2043 113.4099 0.0000 34189.8934 -148691.3710 298.5888 -182881.2644 -148594.3375 299.7353 154.2454 185.6471 555915.9559 51.1490 51.1730 PRESSURE: 493200 -250.35 -152.064 27.1393 -18.339 -65.938 27.0895 52.1524 -42.2607 -138.906 GPRESSURE: 493200 -231.927 -146.818 7.3135 44.9233 -73.1924 16.7957 71.5613 -36.8077 -57.6877 PRESSAVG: 493200 -33.5026 -100.214 -71.2696 20.1377 7.19596 57.213 2.35876 32.8201 1.01633 GPRESSAVG: 493200 -34.849 -98.3607 -78.3817 14.5631 10.1765 65.5743 15.8137 17.6993 -0.544887 TIMING: 493200 CPU: 1491.68, 0.00289573/step Wall: 1491.68, 0.00289573/step, 0.00546972 hours remaining, 210.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 493200 763.2141 2086.5709 2005.4710 102.7486 -205691.9072 17564.1303 125.1186 0.0000 34317.4155 -148727.2382 299.7025 -183044.6538 -148633.7623 299.2394 -151.7312 -120.9357 555878.8504 -8.4301 -8.4058 PRESSURE: 493240 -154.494 20.7986 218.358 108.137 141.028 176.918 130.264 22.1209 233.76 GPRESSURE: 493240 -163.071 1.59232 256.472 147.47 255.383 248.61 14.9236 28.6249 247.702 PRESSAVG: 493240 -191.378 -26.1489 22.7615 88.7202 186.796 14.8146 -24.533 -100.831 18.4761 GPRESSAVG: 493240 -195.536 -36.6122 26.2456 89.5484 194.675 8.13649 -37.448 -92.2203 15.8966 TIMING: 493240 CPU: 1491.79, 0.0028931/step Wall: 1491.79, 0.0028931/step, 0.0054326 hours remaining, 210.324219 MB of memory in use. ENERGY: 493240 753.4426 2052.5578 1968.0829 119.2735 -205891.2661 17802.0942 124.7970 0.0000 34420.6739 -148650.3441 300.6043 -183071.0180 -148556.6190 299.2376 73.4313 113.3380 555466.7225 4.6316 5.0119 PRESSURE: 493280 44.9022 -95.9998 -145.66 -81.0622 26.928 203.767 -167.24 16.9103 12.2908 GPRESSURE: 493280 77.3064 -14.0024 -115.246 -149.625 78.9156 211.937 -228.754 -37.3977 19.8003 PRESSAVG: 493280 -84.9879 -1.3654 -50.709 46.3168 114.572 114.257 -98.7579 -62.5315 -7.11753 GPRESSAVG: 493280 -81.8519 9.17114 -49.2892 37.0348 110.103 110.797 -92.724 -64.7335 -6.67491 TIMING: 493280 CPU: 1491.91, 0.00292089/step Wall: 1491.91, 0.00292089/step, 0.00545232 hours remaining, 210.324219 MB of memory in use. ENERGY: 493280 700.9230 2086.9485 1967.6022 119.7262 -205637.3726 17560.0620 124.5142 0.0000 34408.1047 -148669.4917 300.4945 -183077.5964 -148568.8574 299.5629 28.0403 58.6741 555538.4787 7.4889 7.1921 PRESSURE: 493320 -166.617 125.135 -57.2586 76.537 -193.949 164.162 -112.28 27.835 98.8588 GPRESSURE: 493320 -124.372 166.645 -28.1287 94.9744 -193.275 156.834 -123.224 11.9557 156.12 PRESSAVG: 493320 6.02044 28.3996 -10.7181 11.9627 -43.222 171.921 -41.1011 17.624 94.2037 GPRESSAVG: 493320 -0.557071 25.2139 -10.6852 22.0237 -42.1052 177.076 -49.7685 7.32416 100.185 TIMING: 493320 CPU: 1492.02, 0.00291264/step Wall: 1492.02, 0.00291264/step, 0.00540456 hours remaining, 210.324219 MB of memory in use. ENERGY: 493320 717.7171 2059.3418 2004.2875 118.9878 -205777.9039 17569.4139 126.8159 0.0000 34561.4219 -148619.9182 301.8335 -183181.3401 -148529.1949 300.4896 -87.2358 -53.8427 556656.4337 19.0007 19.1742 PRESSURE: 493360 -169.96 -96.7334 -59.0537 -139.466 -101.562 155.203 -148.051 55.3872 165.95 GPRESSURE: 493360 -88.9932 -84.4877 -15.0227 -103.523 -57.4794 11.7108 -154.117 136.338 146.962 PRESSAVG: 493360 -57.2646 -0.615434 11.5131 -50.4766 -86.5959 47.1768 -57.3301 -83.6143 104.969 GPRESSAVG: 493360 -55.9692 2.34312 7.69054 -55.7396 -83.2472 44.8234 -55.6727 -77.1036 99.1232 TIMING: 493360 CPU: 1492.14, 0.0029255/step Wall: 1492.14, 0.0029255/step, 0.00539593 hours remaining, 210.324219 MB of memory in use. ENERGY: 493360 752.8787 2079.7596 1980.5655 128.2545 -205912.4592 17789.2822 124.3886 0.0000 34337.9794 -148719.3507 299.8821 -183057.3301 -148621.2963 300.0009 -35.1908 0.1631 556598.4527 -12.9638 -13.3644 PRESSURE: 493400 -56.3693 -151.67 164.065 -172.728 -167.413 48.3393 11.1343 8.53067 -173.663 GPRESSURE: 493400 3.5818 -177.644 78.0951 -141.02 -131.62 48.2119 -2.17779 2.3548 -164.628 PRESSAVG: 493400 -106.006 -31.5685 96.476 -66.3191 15.516 110.096 -38.6584 45.0354 36.1009 GPRESSAVG: 493400 -102.736 -34.78 94.5055 -55.6942 8.98934 108.613 -34.8617 56.0601 41.1653 TIMING: 493400 CPU: 1492.26, 0.00292584/step Wall: 1492.26, 0.00292585/step, 0.00536405 hours remaining, 210.324219 MB of memory in use. ENERGY: 493400 716.6113 2060.4545 1949.0666 121.5444 -205864.0435 17636.9888 111.3315 0.0000 34520.4775 -148747.5688 301.4759 -183268.0463 -148648.9514 300.6061 -132.4820 -97.5555 557171.5992 -18.1296 -17.5272 PRESSURE: 493440 -140.968 -54.482 229.005 -35.471 -278.575 131.401 39.521 108.502 123.542 GPRESSURE: 493440 -158.486 -32.6266 258.183 -8.98447 -229.946 184.27 0.117399 158.633 186.012 PRESSAVG: 493440 -93.4066 -23.0556 177.967 -24.28 -68.409 112.345 4.98261 86.2283 72.9811 GPRESSAVG: 493440 -94.0266 -31.205 189.406 -24.4268 -64.7601 118.946 -2.19958 69.1494 68.5556 TIMING: 493440 CPU: 1492.38, 0.00292093/step Wall: 1492.38, 0.00292092/step, 0.00532257 hours remaining, 210.324219 MB of memory in use. ENERGY: 493440 768.2106 2067.7613 1971.7966 115.2794 -205815.3204 17780.3456 106.0160 0.0000 34263.3154 -148742.5954 299.2301 -183005.9108 -148643.6777 300.9037 -98.6674 -67.4732 557003.4211 -29.6115 -30.0770 PRESSURE: 493480 -24.8329 -167.735 230.881 -96.2163 161.588 -8.60656 77.3228 40.448 3.3343 GPRESSURE: 493480 -14.2737 -178.359 191.231 -69.5561 198.491 93.1818 131.951 41.1301 60.6555 PRESSAVG: 493480 -56.4279 28.5647 257.911 85.2374 49.1308 -20.9397 86.3122 -10.508 -16.4915 GPRESSAVG: 493480 -56.3013 31.6137 244.558 81.0484 46.4589 -24.5619 91.5643 7.11496 -15.2014 TIMING: 493480 CPU: 1492.49, 0.00292043/step Wall: 1492.49, 0.00292042/step, 0.00528921 hours remaining, 210.324219 MB of memory in use. ENERGY: 493480 725.7556 2079.9431 1982.1779 125.0004 -205956.3830 17946.7107 116.1308 0.0000 34198.2625 -148782.4018 298.6619 -182980.6643 -148688.4445 299.4202 46.6965 81.6243 556991.1724 -7.9295 -8.3479 PRESSURE: 493520 -81.0581 -185.605 19.9028 -169.512 29.4374 -7.82879 -96.895 92.3833 160.715 GPRESSURE: 493520 -29.6425 -241.076 60.7502 -148.637 65.7332 -52.8691 -61.525 191.254 165.05 PRESSAVG: 493520 -69.9662 -60.319 136.037 -14.3808 42.721 -69.0465 4.11143 9.31945 86.5212 GPRESSAVG: 493520 -69.3795 -74.9426 131.974 -11.995 41.3968 -68.4091 5.7159 3.42806 87.6222 TIMING: 493520 CPU: 1492.61, 0.00291811/step Wall: 1492.61, 0.00291811/step, 0.00525259 hours remaining, 210.324219 MB of memory in use. ENERGY: 493520 736.1283 2057.8997 1992.3234 122.9909 -206082.8955 17877.1693 109.4805 0.0000 34414.9204 -148771.9830 300.5541 -183186.9034 -148673.1843 299.0657 36.3649 67.0468 556684.6024 19.7587 19.8798 PRESSURE: 493560 -259.551 -13.2037 101.64 -20.819 24.8175 23.9837 7.76264 79.5273 -43.9876 GPRESSURE: 493560 -205.727 -10.7791 66.7214 -44.5654 53.3173 126.623 57.8536 29.9673 -14.0431 PRESSAVG: 493560 -149.57 61.6896 78.4709 62.1987 24.0323 13.0381 -27.9402 83.5228 44.4012 GPRESSAVG: 493560 -153.827 83.7886 76.6672 55.8808 26.1372 12.3248 -25.0872 83.3164 45.5723 TIMING: 493560 CPU: 1492.73, 0.00290851/step Wall: 1492.73, 0.0029085/step, 0.00520299 hours remaining, 210.324219 MB of memory in use. ENERGY: 493560 760.3825 2081.1237 1992.4858 119.7381 -205914.3616 17770.5912 117.2629 0.0000 34340.9519 -148731.8254 299.9081 -183072.7773 -148639.0499 299.6780 -92.9070 -55.4843 556908.5806 -27.0456 -27.3725 PRESSURE: 493600 142.683 199.401 195.372 149.473 184.473 -7.28871 145.915 51.1505 124.87 GPRESSURE: 493600 194.481 298.504 143.388 116.443 218.137 36.0071 140.034 9.08658 149.498 PRESSAVG: 493600 -95.6095 125.542 104.52 93.315 37.7075 23.5245 32.446 71.6859 -4.32891 GPRESSAVG: 493600 -97.0442 113.607 117.674 86.8911 38.7584 21.579 28.4831 81.1555 -4.18826 TIMING: 493600 CPU: 1492.84, 0.00291881/step Wall: 1492.84, 0.00291882/step, 0.00518901 hours remaining, 210.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 493600 716.8351 2069.5607 1984.6476 122.5893 -206055.3036 17961.9341 117.6540 0.0000 34296.9309 -148785.1520 299.5236 -183082.0828 -148677.1154 299.9027 150.6754 187.3722 557305.8774 -20.7437 -20.8247 PRESSURE: 493640 -15.3872 -29.869 24.1972 -96.7414 284.002 -113.574 -18.6531 35.0778 265.182 GPRESSURE: 493640 67.2483 -48.2806 100.665 -128.637 305.359 -186.972 -100.547 113.223 258.952 PRESSAVG: 493640 61.9774 -1.42946 57.9788 -64.851 6.68318 -18.2584 19.6314 88.6512 21.5781 GPRESSAVG: 493640 63.9788 4.97855 55.4088 -57.4005 4.23576 -26.3953 26.9524 83.4466 20.5586 TIMING: 493640 CPU: 1492.96, 0.0028822/step Wall: 1492.96, 0.0028822/step, 0.00509188 hours remaining, 210.324219 MB of memory in use. ENERGY: 493640 749.6667 2075.6080 1984.7943 105.4981 -206146.4619 17974.9284 117.8774 0.0000 34410.5927 -148727.4962 300.5163 -183138.0890 -148631.1405 300.8375 177.9322 210.5199 557399.7556 30.0796 29.5910 PRESSURE: 493680 17.2604 -21.0144 -77.5364 -45.0802 -69.4991 -96.6144 -80.9751 14.3203 178.119 GPRESSURE: 493680 25.6842 -39.6618 -98.3287 -33.0802 -70.8409 -6.2841 -109.315 -23.8009 267.448 PRESSAVG: 493680 -157.134 63.719 -83.4243 18.1376 -2.35292 26.944 -109.602 166.936 95.0977 GPRESSAVG: 493680 -155.952 57.3823 -78.6043 33.8695 2.96784 41.5911 -119.336 154.817 88.8504 TIMING: 493680 CPU: 1493.07, 0.00293176/step Wall: 1493.07, 0.00293176/step, 0.00514687 hours remaining, 210.324219 MB of memory in use. ENERGY: 493680 724.4245 2124.5037 1996.8098 119.0794 -206136.2591 17841.3479 120.1870 0.0000 34419.4491 -148790.4577 300.5936 -183209.9068 -148696.9317 300.3703 41.9602 74.0970 557136.4155 -21.4629 -21.3780 PRESSURE: 493720 -37.8562 1.82977 -19.1015 -2.59908 247.91 -47.8506 32.178 -28.4414 73.4454 GPRESSURE: 493720 39.4246 -51.719 2.42853 -6.52914 229.399 -34.4897 65.2197 -30.3932 122.726 PRESSAVG: 493720 51.4603 -49.0536 -54.8684 -72.6034 69.8738 6.53716 -25.389 63.1933 50.1611 GPRESSAVG: 493720 44.3604 -46.6658 -59.1583 -85.9134 69.4355 3.16365 -22.1846 64.8793 58.7507 TIMING: 493720 CPU: 1493.19, 0.00289194/step Wall: 1493.19, 0.00289194/step, 0.00504483 hours remaining, 210.324219 MB of memory in use. ENERGY: 493720 732.7800 2060.8605 1986.0190 117.9710 -206057.1829 17852.2281 119.7968 0.0000 34479.8877 -148707.6399 301.1214 -183187.5275 -148609.7188 301.5174 94.4996 130.5167 557062.8518 57.1651 57.5156 PRESSURE: 493760 101.75 -142.445 -13.4263 -161.06 -295.061 128.371 47.1934 -22.3949 -429.206 GPRESSURE: 493760 78.7946 -92.0486 -12.186 -147.377 -234.324 115.497 10.195 54.2147 -365.972 PRESSAVG: 493760 29.2561 -37.2936 -166.691 -41.0266 -3.93682 139.473 -98.6821 78.0935 -72.6473 GPRESSAVG: 493760 36.9747 -31.8703 -178.073 -46.1814 -8.06656 140.119 -92.7653 92.4736 -76.5756 TIMING: 493760 CPU: 1493.31, 0.00289298/step Wall: 1493.31, 0.00289298/step, 0.0050145 hours remaining, 210.324219 MB of memory in use. ENERGY: 493760 785.0819 2055.3972 1982.2071 114.7043 -206009.9608 17718.0793 123.1612 0.0000 34471.6883 -148759.6415 301.0498 -183231.3298 -148664.3328 300.2239 -207.5053 -173.8338 557976.8399 -15.7760 -15.8891 PRESSURE: 493800 53.5407 -110.478 186.994 -104.83 103.754 2.92212 130.482 -188.761 -117.738 GPRESSURE: 493800 99.6558 -144.985 253.603 -53.513 105.186 -3.01374 107.505 -241.485 -66.1475 PRESSAVG: 493800 49.0109 -54.4009 180.231 -67.1197 -34.9218 89.9527 180.45 -91.2237 -89.0146 GPRESSAVG: 493800 47.8711 -56.5664 190.31 -64.4203 -32.5974 86.7163 171.893 -99.1776 -88.8191 TIMING: 493800 CPU: 1493.42, 0.00291271/step Wall: 1493.42, 0.00291271/step, 0.00501634 hours remaining, 210.324219 MB of memory in use. ENERGY: 493800 716.0844 2069.6414 1965.0377 109.9366 -205941.9786 17912.1463 116.8516 0.0000 34246.0925 -148806.1879 299.0796 -183052.2804 -148710.0664 300.1411 13.1857 46.2315 558123.8118 -24.9752 -24.5151 PRESSURE: 493840 9.47531 -62.4893 66.3929 -33.8305 25.8212 77.9746 -15.1445 -92.6637 21.1737 GPRESSURE: 493840 29.8972 -36.1544 143.918 -38.2834 27.2601 9.98844 -120.294 -64.6576 83.8528 PRESSAVG: 493840 45.4244 -7.3615 28.4483 8.42177 -44.2412 40.4195 -44.8782 -143.235 42.5821 GPRESSAVG: 493840 43.7385 -4.41856 24.247 13.4687 -44.9208 42.8958 -36.6285 -142.96 45.0311 TIMING: 493840 CPU: 1493.54, 0.00292195/step Wall: 1493.54, 0.00292194/step, 0.00499977 hours remaining, 210.324219 MB of memory in use. ENERGY: 493840 735.5654 2030.8660 1989.6561 114.5509 -205983.3377 18020.8430 117.1449 0.0000 34212.8907 -148761.8205 298.7897 -182974.7112 -148659.8173 300.6397 18.8234 47.0034 558395.9002 14.5884 14.6163 PRESSURE: 493880 75.5027 -104.908 -48.394 -147.077 -386.28 249.27 -63.7752 66.4677 93.9851 GPRESSURE: 493880 114.583 -23.8416 28.779 -155.53 -422.024 232.872 -62.6241 17.9211 187.594 PRESSAVG: 493880 131.597 9.43358 -3.62516 9.01571 -240.935 92.6504 -66.8261 -90.4357 2.75007 GPRESSAVG: 493880 131.196 8.76794 9.55096 -0.911287 -234.956 81.5344 -71.4912 -81.6611 -1.9329 TIMING: 493880 CPU: 1493.66, 0.00295962/step Wall: 1493.66, 0.00295962/step, 0.00503136 hours remaining, 210.324219 MB of memory in use. ENERGY: 493880 740.6414 2048.4375 2003.6233 122.7751 -206190.4543 17923.1153 117.4821 0.0000 34484.9541 -148749.4255 301.1657 -183234.3796 -148653.5412 301.3173 -72.2641 -39.9489 558379.6195 -35.5294 -35.2311 PRESSURE: 493920 0.873314 39.3695 -209.708 -9.30068 -174.27 81.186 -135.217 24.2559 131.94 GPRESSURE: 493920 64.7008 51.0515 -207.171 -49.5824 -192.706 75.3144 -85.0811 -56.8359 182.738 PRESSAVG: 493920 87.1348 -0.0601204 -115.99 -48.2482 -82.6418 211.794 -87.902 100.237 -1.61441 GPRESSAVG: 493920 90.6836 -2.20422 -130.401 -45.2551 -87.5839 219.866 -83.6654 88.0304 -1.89529 TIMING: 493920 CPU: 1493.77, 0.0029136/step Wall: 1493.77, 0.0029136/step, 0.00492075 hours remaining, 210.324219 MB of memory in use. ENERGY: 493920 722.5987 2055.5423 1968.3937 107.8466 -205607.4671 17746.0854 120.7299 0.0000 34204.8806 -148681.3899 298.7197 -182886.2705 -148581.8882 299.5495 -13.8190 18.2444 558955.3810 0.9595 0.4015 PRESSURE: 493960 -273.746 187.712 12.7878 125.267 98.5718 -14.0734 39.7564 2.27663 106.73 GPRESSURE: 493960 -185.329 198.342 -38.2163 124.918 131.595 -25.9868 95.7602 -33.5209 70.1636 PRESSAVG: 493960 38.357 56.5386 -101.516 6.38711 -205.638 -35.2746 -36.5231 -80.5973 102.76 GPRESSAVG: 493960 35.442 54.8953 -90.8954 7.71542 -205.38 -26.2247 -39.9993 -83.4494 104.294 TIMING: 493960 CPU: 1493.89, 0.00292046/step Wall: 1493.89, 0.00292046/step, 0.00489988 hours remaining, 210.324219 MB of memory in use. ENERGY: 493960 742.1111 2076.6471 1956.1523 108.1233 -205481.7969 17676.9214 115.7139 0.0000 34041.7264 -148764.4015 297.2949 -182806.1278 -148672.9980 298.7813 -22.8149 5.4766 558043.2045 -21.5069 -21.8812 PRESSURE: 494000 16.4311 184.255 -116.401 137.23 0.645093 -97.3649 -129.208 1.82748 -212.388 GPRESSURE: 494000 21.6359 176.455 -85.9117 162.83 59.9672 -142.126 -129.121 24.9083 -175.17 PRESSAVG: 494000 -230.682 66.9564 -80.026 6.43209 -13.4281 -145.391 -84.8929 -57.7242 18.5625 GPRESSAVG: 494000 -233.002 77.5127 -77.0879 2.77541 -8.80599 -149.056 -85.7543 -47.4331 15.7939 TIMING: 494000 CPU: 1494.01, 0.00291387/step Wall: 1494.01, 0.00291388/step, 0.00485646 hours remaining, 210.324219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 494000 723.1982 2017.9799 2004.7067 103.7986 -205608.3613 17538.0439 123.8249 0.0000 34342.9430 -148753.8660 299.9255 -183096.8090 -148654.0445 299.2370 -65.1039 -31.1889 557380.5955 -75.1827 -75.3381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 494000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 494000 WRITING COORDINATES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 494000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 494040 -122.528 74.76 12.2311 21.4588 -126.819 -79.9904 -0.18507 52.8204 119.053 GPRESSURE: 494040 -117.185 47.1495 -30.8123 20.5092 -57.4134 -64.2802 14.7284 49.6084 145.759 PRESSAVG: 494040 -78.8918 127.303 -36.047 83.9502 47.9477 -65.7644 -31.5087 55.7263 1.85371 GPRESSAVG: 494040 -78.7676 114.933 -38.0263 86.9888 46.4745 -70.6956 -29.0977 60.2771 4.97956 TIMING: 494040 CPU: 1494.17, 0.00415541/step Wall: 1494.17, 0.0041554/step, 0.0068795 hours remaining, 210.449219 MB of memory in use. ENERGY: 494040 736.8664 2030.8161 1959.1103 114.8115 -205799.2228 17766.5000 126.4661 0.0000 34230.7881 -148833.8644 298.9460 -183064.6525 -148740.0731 298.6501 -43.4312 -9.6133 556841.7142 -9.6968 -9.1045 PRESSURE: 494080 -234.063 161.202 -74.8876 113.988 16.126 180.831 -107.018 200.276 -169.216 GPRESSURE: 494080 -147.677 150.614 -110.144 68.0755 -13.156 166.923 -58.034 184.309 -139 PRESSAVG: 494080 -47.3014 48.5314 -126.788 -7.47999 16.1317 48.6497 -147.905 140.01 189.281 GPRESSAVG: 494080 -44.5788 58.3657 -129.577 5.39303 14.8042 46.5602 -151.145 130.717 188.015 TIMING: 494080 CPU: 1494.29, 0.00293128/step Wall: 1494.29, 0.00293128/step, 0.00482033 hours remaining, 210.449219 MB of memory in use. ENERGY: 494080 709.5339 2051.4709 1989.1571 105.3537 -205641.6994 17544.3807 113.9059 0.0000 34339.3097 -148788.5875 299.8937 -183127.8972 -148690.6598 299.3657 -129.0508 -99.9443 557498.2415 52.7037 52.7469 PRESSURE: 494120 -61.2181 43.8507 101.808 84.5209 -158.296 159.317 12.0693 71.5041 -140.553 GPRESSURE: 494120 4.20283 -42.8069 119.969 138.049 -132.591 188.645 59.5133 20.1964 -147.016 PRESSAVG: 494120 -9.34965 34.1964 5.35852 31.3054 -7.43834 119.791 -46.7181 84.9489 42.6486 GPRESSAVG: 494120 -9.15283 35.6598 -2.18761 18.0674 -9.79279 127.686 -37.3178 85.4896 43.6623 TIMING: 494120 CPU: 1494.41, 0.00293068/step Wall: 1494.41, 0.00293068/step, 0.00478678 hours remaining, 210.449219 MB of memory in use. ENERGY: 494120 738.0756 2013.8445 1993.1454 110.5562 -205948.5746 17761.6357 109.7903 0.0000 34484.4660 -148737.0609 301.1614 -183221.5269 -148636.6263 299.8771 -120.0221 -91.8014 557459.1481 8.6202 8.2389 PRESSURE: 494160 32.6574 194.02 143.97 287.798 55.0327 329.012 100.046 114.989 193.914 GPRESSURE: 494160 14.1387 223.505 169.211 288.832 48.3511 319.41 149.778 73.7271 314.261 PRESSAVG: 494160 -24.4695 56.3071 149.71 122.135 1.10976 209.902 89.6477 48.1568 55.3623 GPRESSAVG: 494160 -27.4336 64.7785 159.572 117.193 -0.923737 206.551 82.5689 56.8399 59.7403 TIMING: 494160 CPU: 1494.53, 0.00291117/step Wall: 1494.53, 0.00291117/step, 0.00472257 hours remaining, 210.449219 MB of memory in use. ENERGY: 494160 680.7599 2036.1716 1961.6985 115.4105 -206183.2016 17932.1845 121.0173 0.0000 34595.4105 -148740.5488 302.1303 -183335.9592 -148642.8027 299.8365 93.8680 125.5835 556777.4239 10.6675 10.4610 PRESSURE: 494200 -52.7883 -18.8432 -72.455 87.2259 -129.14 238.577 -75.6727 4.7603 148.712 GPRESSURE: 494200 -27.3065 -48.4516 -61.3417 133.252 -106.183 224.724 -136.074 41.3032 205.279 PRESSAVG: 494200 -95.429 -45.3796 10.6122 58.4176 -106.672 227.923 -24.1114 1.22385 193.853 GPRESSAVG: 494200 -89.2228 -62.9399 4.12058 67.2207 -109.395 222.021 -17.1228 3.85378 190.342 TIMING: 494200 CPU: 1494.64, 0.00289157/step Wall: 1494.64, 0.00289157/step, 0.00465864 hours remaining, 210.449219 MB of memory in use. ENERGY: 494200 712.9314 2080.3383 1978.0895 113.6752 -205907.7701 17739.7529 114.0435 0.0000 34422.1270 -148746.8123 300.6170 -183168.9393 -148651.4760 300.8296 -11.0720 23.9296 556751.3685 -2.7495 -2.7584 PRESSURE: 494240 24.5196 34.5836 -67.7195 73.609 75.8135 206.177 -58.5625 56.2092 -178.834 GPRESSURE: 494240 66.9624 -0.204941 17.2486 84.6662 63.4142 282.223 -90.5971 53.0321 -107.403 PRESSAVG: 494240 86.064 -8.49456 -5.3212 68.032 -133.727 158.035 0.254904 -42.3599 -9.00871 GPRESSAVG: 494240 79.6314 -2.07779 -1.0812 63.2196 -124.365 164.156 -9.29804 -54.6388 -12.1056 TIMING: 494240 CPU: 1494.76, 0.00293289/step Wall: 1494.76, 0.00293289/step, 0.00469262 hours remaining, 210.449219 MB of memory in use. ENERGY: 494240 743.8138 2099.8870 1961.1458 114.0713 -206035.5055 17768.8353 114.6998 0.0000 34462.1760 -148770.8764 300.9668 -183233.0524 -148671.8933 300.2728 -26.1669 7.6577 557004.0049 -18.8905 -18.9464 PRESSURE: 494280 94.272 160.608 -238.829 201.899 -54.4534 3.79129 -204.054 -42.103 93.7724 GPRESSURE: 494280 124.636 57.9537 -306.715 282.914 32.8572 48.5356 -208.602 -3.50514 68.5776 PRESSAVG: 494280 101.105 27.3224 -109.203 64.1298 -34.8703 113.27 -80.3959 19.2746 31.4779 GPRESSAVG: 494280 105.974 20.8527 -107.127 72.0765 -42.8212 107.326 -72.1496 26.9965 35.8171 TIMING: 494280 CPU: 1494.87, 0.00292036/step Wall: 1494.87, 0.00292036/step, 0.00464012 hours remaining, 210.449219 MB of memory in use. ENERGY: 494280 757.2994 2021.8277 1963.4352 108.3195 -205927.5618 17910.7447 113.0473 0.0000 34199.3463 -148853.5416 298.6714 -183052.8879 -148748.4694 300.1019 44.5303 75.3571 557176.8697 32.5710 32.9899 PRESSURE: 494320 -111.679 69.7978 -33.0659 103.878 -8.06694 -151.401 55.5937 -171.052 -103.945 GPRESSURE: 494320 -103.927 141.688 -113.649 68.479 37.6761 -129.945 14.9509 -184.59 -59.8393 PRESSAVG: 494320 -54.5134 -30.7694 -28.2763 5.75697 24.7724 -3.72973 23.3447 -26.6022 79.1474 GPRESSAVG: 494320 -54.6512 -24.252 -28.0624 4.34015 25.3403 13.792 18.0584 -27.4087 76.8102 TIMING: 494320 CPU: 1494.99, 0.00290907/step Wall: 1494.99, 0.00290907/step, 0.00458987 hours remaining, 210.449219 MB of memory in use. ENERGY: 494320 729.5889 2099.5520 1960.9887 111.1710 -205941.0977 17797.6171 110.6479 0.0000 34249.1949 -148882.3372 299.1067 -183131.5321 -148788.7988 299.3301 -74.5635 -42.0299 558027.4329 16.4688 15.8331 PRESSURE: 494360 7.26187 90.8731 -189.143 83.9237 45.4431 -59.6692 -32.3199 18.4431 -74.3691 GPRESSURE: 494360 26.3539 172.773 -302.445 31.8248 113.015 34.0374 -8.48635 8.16895 -67.4563 PRESSAVG: 494360 -71.6378 26.6498 -118.842 40.2671 37.1895 20.3915 19.5098 43.5157 -32.2777 GPRESSAVG: 494360 -79.52 19.7267 -129.71 44.716 40.9381 4.27199 28.5301 43.5448 -27.2413 TIMING: 494360 CPU: 1495.11, 0.00292911/step Wall: 1495.11, 0.00292911/step, 0.00458894 hours remaining, 210.449219 MB of memory in use. ENERGY: 494360 724.7956 2061.9320 1961.3003 112.4806 -205958.0585 17739.6003 111.4012 0.0000 34312.7472 -148933.8013 299.6618 -183246.5485 -148840.9241 298.7066 -7.2214 23.9708 557912.1478 -22.2420 -21.9411 PRESSURE: 494400 266.906 -33.0763 -131.325 -71.1373 -191.758 108.951 65.2541 164.749 25.1547 GPRESSURE: 494400 304.706 67.5937 -214.756 -52.9707 -176.56 95.4956 130.048 133.27 68.2668 PRESSAVG: 494400 156.678 -120.567 -125.119 -144.297 49.6639 -63.8976 45.4195 14.0818 -178.678 GPRESSAVG: 494400 161.817 -119.332 -120.021 -153.166 49.2761 -60.4365 38.7753 7.29681 -183.985 TIMING: 494400 CPU: 1495.23, 0.00294218/step Wall: 1495.23, 0.00294218/step, 0.00457673 hours remaining, 210.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 494400 737.3287 2078.2518 1974.3556 106.3505 -205872.7635 17770.4277 111.3033 0.0000 34180.9743 -148913.7715 298.5110 -183094.7459 -148813.9379 298.9520 33.4340 65.4710 557388.2966 9.2214 9.0360 PRESSURE: 494440 -102.068 -3.78008 -293.166 -26.5878 -88.9134 83.7682 -109.504 104.291 -79.427 GPRESSURE: 494440 -95.1665 3.67077 -281.061 17.1143 -89.1867 135.285 -74.5147 74.5936 6.61653 PRESSAVG: 494440 -163.927 4.16646 -73.6382 -35.3475 51.4958 -16.8802 122.244 18.3439 30.2323 GPRESSAVG: 494440 -165.17 6.57945 -75.371 -26.4 51.5548 -21.2927 119.763 26.769 32.1253 TIMING: 494440 CPU: 1495.34, 0.00288647/step Wall: 1495.34, 0.00288647/step, 0.00445799 hours remaining, 210.449219 MB of memory in use. ENERGY: 494440 719.6421 2048.1176 1964.8397 109.6423 -205887.8374 17634.6148 119.6919 0.0000 34348.0777 -148943.2111 299.9703 -183291.2889 -148840.5031 298.6098 -90.1363 -59.2456 557294.6561 -27.3995 -27.1632 PRESSURE: 494480 -42.7256 -18.4266 -181.247 24.5901 27.7993 -13.7778 -37.1961 14.7863 41.3813 GPRESSURE: 494480 53.9588 -50.1 -197.446 66.8109 123.016 9.86257 64.6332 -17.8211 -34.4604 PRESSAVG: 494480 132.627 40.3058 -148.216 64.0001 26.2102 -49.0354 21.8401 -19.9534 -125.326 GPRESSAVG: 494480 137.661 39.5628 -151.53 59.2979 25.8478 -42.7244 30.5086 -13.1464 -129.484 TIMING: 494480 CPU: 1495.46, 0.00291189/step Wall: 1495.46, 0.00291189/step, 0.00446489 hours remaining, 210.449219 MB of memory in use. ENERGY: 494480 734.0611 2021.7196 1989.9667 112.2808 -205891.4492 17823.0705 119.4856 0.0000 34159.0136 -148931.8514 298.3192 -183090.8650 -148837.1472 298.2367 8.8183 47.5049 557147.4388 11.1705 11.3414 PRESSURE: 494520 21.323 34.0777 -33.1282 28.1746 -81.5043 -82.1916 120.755 -105.471 -414.482 GPRESSURE: 494520 -8.81187 22.1942 -39.8518 7.72804 1.9268 -133.281 183.873 -93.7033 -354.44 PRESSAVG: 494520 94.1549 -15.5779 -193.168 1.50371 -20.2819 -26.4261 -39.2329 -36.3367 -25.6639 GPRESSAVG: 494520 94.7518 -12.7704 -187.254 -0.351566 -28.9969 -30.272 -41.1351 -47.5757 -17.3386 TIMING: 494520 CPU: 1495.57, 0.00289966/step Wall: 1495.57, 0.00289967/step, 0.00441393 hours remaining, 210.449219 MB of memory in use. ENERGY: 494520 772.1219 2088.5276 1965.7762 113.4070 -205999.8123 17789.8044 120.6759 0.0000 34196.2962 -148953.2031 298.6448 -183149.4993 -148855.2510 298.8692 -158.2210 -120.4417 557236.8699 16.0697 16.1387 PRESSURE: 494560 -242.184 -208.875 -124.415 -188.322 106.749 -4.47469 53.4456 -46.9395 129.43 GPRESSURE: 494560 -134.596 -282.483 -101.727 -150.869 160.981 64.9614 45.6254 -62.9765 61.8125 PRESSAVG: 494560 17.895 3.84479 -60.7426 7.33126 49.166 3.83998 99.2282 -32.321 -182.287 GPRESSAVG: 494560 8.21004 2.82363 -57.5001 8.13142 63.7131 11.2153 96.3069 -31.158 -187.793 TIMING: 494560 CPU: 1495.69, 0.00288412/step Wall: 1495.69, 0.00288412/step, 0.00435822 hours remaining, 210.449219 MB of memory in use. ENERGY: 494560 700.4335 2040.7560 1959.0485 102.3418 -206074.9536 17865.0173 118.2019 0.0000 34305.2423 -148983.9123 299.5962 -183289.1545 -148884.5632 298.9462 -2.0018 29.3992 557216.2064 -38.4088 -38.6231 PRESSURE: 494600 -125.722 -134.117 -46.2981 -66.0796 84.8267 -44.5213 67.9147 -116.532 -330.574 GPRESSURE: 494600 -116.771 -114.322 -74.4166 49.1121 68.3794 -59.7374 33.7572 -38.3852 -214.628 PRESSAVG: 494600 -101 -149.522 -88.6764 -98.0836 215.213 126.122 69.2799 70.5869 50.4735 GPRESSAVG: 494600 -96.5286 -146.423 -94.8667 -99.4075 209.4 120.569 66.6444 68.8049 51.4886 TIMING: 494600 CPU: 1495.81, 0.00290126/step Wall: 1495.81, 0.00290126/step, 0.00435189 hours remaining, 210.449219 MB of memory in use. ENERGY: 494600 703.3417 2030.3333 1958.6821 111.9455 -205547.3349 17284.4805 114.0691 0.0000 34392.9362 -148951.5465 300.3621 -183344.4827 -148853.0554 299.0448 -123.8230 -87.6735 556656.7823 54.8955 54.7865 PRESSURE: 494640 75.9053 26.5741 46.5982 58.3716 152.29 151.168 -3.85156 77.4825 -174.209 GPRESSURE: 494640 134.615 114.058 35.8826 -29.7481 115.429 210.338 -8.22898 36.4609 -103.99 PRESSAVG: 494640 -77.9218 -0.894696 57.4027 50.7107 235.29 105.492 84.3672 25.785 -86.8542 GPRESSAVG: 494640 -82.7985 -1.35138 58.2165 43.2461 234.741 102.201 89.4908 34.8832 -81.6856 TIMING: 494640 CPU: 1495.92, 0.00290568/step Wall: 1495.92, 0.00290568/step, 0.00432624 hours remaining, 210.449219 MB of memory in use. ENERGY: 494640 688.1042 2077.7482 1984.0347 114.0699 -205822.3098 17602.9636 114.7846 0.0000 34324.8622 -148915.7425 299.7676 -183240.6047 -148815.5296 299.4137 17.9953 48.6845 557661.6485 23.5046 23.4191 PRESSURE: 494680 -316.195 14.6743 59.5634 72.6264 -89.2135 137.686 -29.1465 185.719 -217.54 GPRESSURE: 494680 -259.187 -20.144 164.909 145.283 -5.54922 93.7245 -52.1768 180.678 -254.648 PRESSAVG: 494680 -146.09 16.0993 -48.5709 55.2582 230.932 114.182 -124.469 100.064 -83.939 GPRESSAVG: 494680 -137.331 11.0187 -45.2915 57.9825 229.259 120.501 -128.034 97.8004 -90.5666 TIMING: 494680 CPU: 1496.04, 0.00289721/step Wall: 1496.04, 0.00289721/step, 0.00428144 hours remaining, 210.449219 MB of memory in use. ENERGY: 494680 740.1574 2042.6608 1975.8974 104.8913 -205834.8275 17600.3387 114.1587 0.0000 34411.8289 -148844.8944 300.5271 -183256.7233 -148747.9297 299.6673 -207.6497 -173.1279 559488.9665 0.3009 0.4538 PRESSURE: 494720 -431.172 -119.749 52.5248 -53.7772 126.073 74.2036 19.2414 299.513 -240.767 GPRESSURE: 494720 -382.445 -46.1986 16.4083 -129.33 119.024 89.1319 67.6841 265.872 -182.156 PRESSAVG: 494720 -97.3705 -86.1273 123.673 -9.8078 200.393 26.3869 52.1352 163.264 -56.9425 GPRESSAVG: 494720 -104.785 -82.4759 123.906 -10.7051 202.278 25.9451 53.9168 156.3 -52.5747 TIMING: 494720 CPU: 1496.15, 0.00287463/step Wall: 1496.15, 0.00287463/step, 0.00421612 hours remaining, 210.449219 MB of memory in use. ENERGY: 494720 680.3602 2103.4320 1954.7195 111.4670 -205663.9198 17517.3458 120.9310 0.0000 34314.4882 -148861.1761 299.6770 -183175.6644 -148760.4096 301.1082 -181.9554 -148.5255 559233.3187 15.3600 14.9730 PRESSURE: 494760 88.8372 -250.983 -103.912 -209.555 -218.625 -128.505 -26.1815 156.695 -498.005 GPRESSURE: 494760 71.8498 -235.414 -81.542 -240.474 -183.066 -169.977 -99.4597 125.29 -407.162 PRESSAVG: 494760 -30.8087 -91.561 -22.8859 -38.5732 -13.0851 -20.9667 7.91499 249.519 -61.4443 GPRESSAVG: 494760 -28.2213 -91.8882 -27.3556 -34.683 -11.4805 -11.5499 9.53249 245.474 -64.979 TIMING: 494760 CPU: 1496.27, 0.00288837/step Wall: 1496.27, 0.00288837/step, 0.00420418 hours remaining, 210.449219 MB of memory in use. ENERGY: 494760 720.5437 2119.2077 1966.5075 121.4213 -205730.0558 17540.9685 116.4965 0.0000 34213.7204 -148931.1903 298.7969 -183144.9106 -148837.2441 299.8869 -209.2643 -172.7925 558367.3106 -35.1127 -34.8936 PRESSURE: 494800 162.372 -201.988 106.692 -166.487 153.479 -42.4447 111.799 112.48 160.651 GPRESSURE: 494800 191.783 -225.587 42.3877 -81.5729 172.35 40.2242 117.412 36.7068 210.305 PRESSAVG: 494800 66.04 -114.918 -95.6765 -71.0739 -13.6767 -156.252 -42.2296 74.2856 26.187 GPRESSAVG: 494800 60.9315 -106.898 -98.4222 -73.6709 -17.3055 -162.815 -38.1165 74.9934 34.9698 TIMING: 494800 CPU: 1496.38, 0.0029155/step Wall: 1496.38, 0.0029155/step, 0.00421128 hours remaining, 210.449219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 494800 743.0292 2052.1749 1979.5437 99.9455 -206479.6559 18236.9050 113.1031 0.0000 34363.8672 -148891.0874 300.1082 -183254.9545 -148798.2841 299.7180 158.8341 191.4795 556569.2216 26.1834 26.1986 PRESSURE: 494840 -238.633 63.535 75.7389 28.3498 -47.0486 116.237 50.0016 156.126 -71.6146 GPRESSURE: 494840 -185.999 23.567 153.711 12 -27.0016 -12.3913 -20.1356 175.071 -36.9903 PRESSAVG: 494840 100.718 6.92621 2.8774 4.66529 56.3181 -128.122 -17.228 -45.4677 -12.8555 GPRESSAVG: 494840 108.381 -5.9214 0.458912 9.36492 57.9095 -127.53 -21.561 -45.3115 -22.5998 TIMING: 494840 CPU: 1496.5, 0.00287304/step Wall: 1496.5, 0.00287303/step, 0.00411801 hours remaining, 210.449219 MB of memory in use. ENERGY: 494840 720.2671 2010.5210 1965.5368 112.3016 -205726.4455 17647.3686 113.5812 0.0000 34332.0063 -148824.8628 299.8299 -183156.8691 -148726.5468 300.1305 -119.0986 -83.3302 557416.2437 48.0602 47.8969 PRESSURE: 494880 25.3647 167.446 81.8887 129.124 228.887 53.6942 25.022 17.7402 112.537 GPRESSURE: 494880 107.53 211.09 67.008 111.667 235.693 95.1142 73.2083 43.0094 127.192 PRESSAVG: 494880 78.3138 88.3995 69.1999 53.744 6.52363 100.106 36.0289 114.139 -45.5935 GPRESSAVG: 494880 77.0903 93.9264 69.6148 60.3299 7.34988 93.24 39.2532 121.245 -45.6383 TIMING: 494880 CPU: 1496.62, 0.00289483/step Wall: 1496.62, 0.00289483/step, 0.00411709 hours remaining, 210.449219 MB of memory in use. ENERGY: 494880 721.7226 2095.9988 1967.5393 114.4074 -206104.9946 17962.4045 109.7357 0.0000 34251.7678 -148881.4185 299.1292 -183133.1864 -148790.4842 299.4882 122.2628 156.8051 555444.7020 13.0813 12.9340 PRESSURE: 494920 -380.793 38.9414 304.927 -22.7571 239.536 257.887 214.462 98.1038 -80.7055 GPRESSURE: 494920 -279.701 59.2394 412.8 -4.56384 259.933 158.983 145.146 176.558 -103.502 PRESSAVG: 494920 -44.3189 65.6706 174.796 5.39518 88.0592 64.5158 103.263 -41.3569 0.249878 GPRESSAVG: 494920 -50.8262 64.0694 175.217 0.95795 90.4874 66.7846 96.3991 -40.252 3.81185 TIMING: 494920 CPU: 1496.73, 0.00292651/step Wall: 1496.73, 0.00292651/step, 0.00412962 hours remaining, 210.449219 MB of memory in use. ENERGY: 494920 751.5576 2100.0939 1978.3743 111.1030 -205799.4711 17656.9867 106.2152 0.0000 34189.6644 -148905.4760 298.5868 -183095.1404 -148814.9218 299.3777 -73.9874 -41.0901 556400.2142 14.6634 14.4910 PRESSURE: 494960 -11.6111 98.2293 120.205 71.4536 40.8524 66.7425 59.2581 -111.584 -257.036 GPRESSURE: 494960 12.4815 105.466 88.4511 135.945 48.6132 69.857 164.568 -59.4983 -201.081 PRESSAVG: 494960 -62.3655 -12.6612 193.055 -49.377 31.5876 108.436 108.537 -74.514 -100.472 GPRESSAVG: 494960 -57.9468 -15.744 210.326 -47.516 32.5056 115.031 106.948 -81.351 -105.659 TIMING: 494960 CPU: 1496.85, 0.00291145/step Wall: 1496.85, 0.00291145/step, 0.00407603 hours remaining, 210.449219 MB of memory in use. ENERGY: 494960 699.4024 2031.1862 1984.5632 134.1572 -205702.3629 17561.4358 113.4140 0.0000 34156.7987 -149021.4054 298.2998 -183178.2041 -148919.2572 299.1440 -75.9317 -46.6622 555806.9560 -43.7500 -43.7002 PRESSURE: 495000 -46.941 -119.587 -18.0744 -102.489 209.782 66.7492 26.7886 -5.96025 62.7458 GPRESSURE: 495000 42.2085 -164.73 34.2357 -75.6464 226.327 18.6392 -86.0587 -23.7214 56.0332 PRESSAVG: 495000 -57.68 14.0454 30.4743 5.47528 224.161 45.4723 29.5585 -77.955 -217.605 GPRESSAVG: 495000 -56.357 20.3662 16.5821 -3.91815 218.571 41.0004 36.807 -67.4614 -211.279 TIMING: 495000 CPU: 1496.97, 0.00296219/step Wall: 1496.97, 0.0029622/step, 0.00411416 hours remaining, 210.449219 MB of memory in use. ENERGY: 495000 690.2509 2042.6782 1984.2140 132.2912 -206160.1152 17729.5454 117.0661 0.0000 34427.4220 -149036.6473 300.6632 -183464.0694 -148936.6447 299.4345 75.1956 108.1895 555014.2216 -17.0410 -16.3547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 495040 24.684 -83.9286 -252.466 -102.493 100.817 -40.129 -132.205 8.71505 -141.457 GPRESSURE: 495040 39.0643 -127.419 -240.442 -23.4523 116.44 -73.1963 -153.204 52.9641 -58.6473 PRESSAVG: 495040 -6.50234 -69.3285 -197.672 -59.9171 92.9987 -25.2437 -114.513 -31.2009 -76.9111 GPRESSAVG: 495040 -6.20679 -65.6908 -198.514 -65.0366 91.0589 -23.3976 -114.848 -35.4827 -76.3713 TIMING: 495040 CPU: 1497.13, 0.00403528/step Wall: 1497.13, 0.00403527/step, 0.00555971 hours remaining, 210.574219 MB of memory in use. ENERGY: 495040 770.8864 2118.4356 1976.9359 107.2167 -206257.5934 17846.6679 117.3628 0.0000 34284.0748 -149036.0133 299.4114 -183320.0882 -148935.9861 299.3477 -5.3186 32.2856 554551.2192 3.1951 2.8270 PRESSURE: 495080 0.736595 29.9291 -192.278 -78.442 175.37 -17.4722 -5.45851 9.01628 115.315 GPRESSURE: 495080 67.4268 -34.6823 -115.641 -156.921 224.049 -62.9184 -29.5433 77.912 99.7116 PRESSAVG: 495080 12.7002 11.1747 -37.4668 -62.9436 46.2466 2.72824 119.399 51.5471 -48.3918 GPRESSAVG: 495080 14.9415 13.2134 -33.3681 -63.3951 48.4694 -5.2744 108.364 56.6431 -51.9423 TIMING: 495080 CPU: 1497.24, 0.00289495/step Wall: 1497.24, 0.00289495/step, 0.00395643 hours remaining, 210.574219 MB of memory in use. ENERGY: 495080 716.0580 2059.7523 2015.5849 113.2840 -206168.8417 17868.3428 106.7202 0.0000 34281.2951 -149007.8045 299.3871 -183289.0996 -148918.0823 299.3374 97.1407 130.3956 555225.7416 3.5183 3.8229 PRESSURE: 495120 66.0444 84.5293 -154.234 -10.8243 -116.825 -19.3926 12.3119 -44.5531 -176.32 GPRESSURE: 495120 49.0733 105.431 -107.784 72.9051 -12.2123 -48.1983 31.6708 16.4296 -157.12 PRESSAVG: 495120 157.68 55.7619 -164.101 -46.0923 -47.3446 -86.0844 13.918 -81.5548 -140.497 GPRESSAVG: 495120 155.606 48.326 -168.3 -38.118 -42.9023 -88.7568 23.5667 -84.5671 -144.097 TIMING: 495120 CPU: 1497.36, 0.00291448/step Wall: 1497.36, 0.00291448/step, 0.00395074 hours remaining, 210.574219 MB of memory in use. ENERGY: 495120 729.2232 2038.9265 1977.7833 106.5432 -206011.6703 17812.6477 109.7968 0.0000 34162.3272 -149074.4224 298.3481 -183236.7496 -148978.4498 299.2546 -75.7000 -40.0863 555393.2505 -10.0538 -10.4643 PRESSURE: 495160 -90.3155 47.7547 -61.9414 34.4036 -174.082 171.478 78.6047 42.8616 33.2113 GPRESSURE: 495160 -6.99952 34.9118 -42.2655 47.0338 -126.406 96.5529 -8.02043 -6.89205 7.27295 PRESSAVG: 495160 -76.4003 59.4605 -115.249 6.62016 25.7062 149.62 43.5261 56.686 141.55 GPRESSAVG: 495160 -78.6768 61.846 -113.614 8.726 25.9575 156.844 39.8336 50.68 144.354 TIMING: 495160 CPU: 1497.48, 0.00292595/step Wall: 1497.48, 0.00292595/step, 0.00393378 hours remaining, 210.574219 MB of memory in use. ENERGY: 495160 780.9969 2083.7610 1990.7301 125.5956 -206086.9263 17794.0885 115.0093 0.0000 34234.4529 -148962.2921 298.9780 -183196.7449 -148871.6262 299.5056 -77.0621 -42.0442 555484.8605 30.2854 30.5449 PRESSURE: 495200 -277.023 126.646 -279.55 133.031 -9.81405 90.2861 -84.5223 57.2201 -42.4514 GPRESSURE: 495200 -292.003 103.383 -258.361 116.735 6.94182 157.945 -15.9971 48.3902 49.439 PRESSAVG: 495200 85.539 -46.5771 -192.972 -43.9814 43.64 133.945 -41.0212 53.3522 67.3213 GPRESSAVG: 495200 87.6002 -52.9097 -184.678 -35.1998 42.2895 137.806 -41.7309 54.47 65.9951 TIMING: 495200 CPU: 1497.6, 0.00296195/step Wall: 1497.6, 0.00296195/step, 0.00394926 hours remaining, 210.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 495200 699.0086 2048.2214 2000.3870 105.5151 -205696.2084 17592.6225 119.8616 0.0000 34212.4062 -148918.1861 298.7855 -183130.5924 -148816.9248 299.1220 -109.7628 -78.5407 556785.0640 65.5001 65.2950 PRESSURE: 495240 -113.943 2.82192 -48.1723 -9.74105 -163.219 6.686 150.984 -109.424 -280.723 GPRESSURE: 495240 -83.0169 38.5801 -72.1917 -23.7269 -197.419 -1.90631 124.546 -102.526 -178.42 PRESSAVG: 495240 -91.6233 8.69916 -220.019 6.569 -8.89753 64.357 -2.81257 -3.99411 33.3712 GPRESSAVG: 495240 -88.9671 11.996 -221.322 -6.42196 -10.3432 66.9854 -4.18895 -9.07472 33.0767 TIMING: 495240 CPU: 1497.71, 0.00291166/step Wall: 1497.71, 0.00291166/step, 0.00384986 hours remaining, 210.574219 MB of memory in use. ENERGY: 495240 760.5625 2024.4907 1987.8982 122.1261 -205904.5705 17667.5942 107.3064 0.0000 34273.6948 -148960.8976 299.3207 -183234.5924 -148861.0535 299.0070 -185.9617 -152.9519 556652.0805 -22.3832 -22.0778 PRESSURE: 495280 -12.031 -60.1269 13.5546 -90.0417 50.2196 61.3624 106.984 65.2812 -207.447 GPRESSURE: 495280 23.5812 -114.289 126.954 -98.4222 82.564 10.9296 46.6313 128.26 -165.24 PRESSAVG: 495280 49.143 70.2677 -74.7658 46.3794 78.0359 10.4978 60.5039 -39.938 -71.6836 GPRESSAVG: 495280 44.6141 70.2874 -78.1437 43.6094 78.5269 3.68295 65.5477 -31.1528 -68.5212 TIMING: 495280 CPU: 1497.83, 0.00293273/step Wall: 1497.83, 0.00293273/step, 0.00384513 hours remaining, 210.574219 MB of memory in use. ENERGY: 495280 723.4459 2058.4818 1974.4753 104.8401 -206012.8402 17847.5183 116.8490 0.0000 34331.2770 -148855.9527 299.8236 -183187.2297 -148762.2228 299.5594 -56.4194 -19.6983 557118.6308 18.4984 18.2066 PRESSURE: 495320 -85.2298 -43.6384 143.259 -87.658 -123.771 80.9543 100.391 120.347 -127.594 GPRESSURE: 495320 -74.2342 -86.749 63.3905 20.5356 -23.1872 117.575 52.5211 98.5479 -132.203 PRESSAVG: 495320 -54.7581 -93.7661 66.8093 -124.149 139.85 50.7225 95.3282 60.7219 -23.9689 GPRESSAVG: 495320 -50.8607 -89.1241 68.6843 -117.533 138.16 61.5613 91.289 48.9909 -25.2908 TIMING: 495320 CPU: 1497.95, 0.0029033/step Wall: 1497.95, 0.0029033/step, 0.00377429 hours remaining, 210.574219 MB of memory in use. ENERGY: 495320 739.0904 2043.1210 1947.8721 111.6703 -205847.0037 17587.2520 122.1826 0.0000 34430.7662 -148865.0491 300.6924 -183295.8153 -148766.9233 300.1763 -112.1983 -76.5414 556966.4924 20.3744 20.6693 PRESSURE: 495360 159.356 72.0251 140.545 61.7353 -8.38782 43.4036 75.1352 -31.5611 -231.26 GPRESSURE: 495360 184.956 -14.1171 233.414 78.0614 7.77325 106.902 58.3642 13.2216 -185.76 PRESSAVG: 495360 37.8744 91.2155 79.0158 54.0908 43.8103 82.9592 2.42693 75.7124 -103.24 GPRESSAVG: 495360 39.2061 78.2111 76.4385 61.2512 47.4606 70.4519 3.2107 93.6091 -108.962 TIMING: 495360 CPU: 1498.06, 0.00293913/step Wall: 1498.06, 0.00293913/step, 0.00378822 hours remaining, 210.574219 MB of memory in use. ENERGY: 495360 729.5716 2063.8505 1984.0271 116.0186 -205908.4268 17748.6585 122.3568 0.0000 34117.0030 -149026.9407 297.9523 -183143.9437 -148925.7261 299.6098 -26.7641 2.3231 556838.1679 -7.1851 -7.4318 PRESSURE: 495400 -30.8315 160.519 -6.57935 132.372 -121.394 13.07 -16.7736 -166.514 -165.448 GPRESSURE: 495400 46.2555 214.203 -14.1736 132.338 -96.7218 67.3469 -63.0358 -152.593 -190.541 PRESSAVG: 495400 126.88 -43.3447 42.1161 -54.7763 -25.4169 -42.6737 6.18855 -166.989 -5.65264 GPRESSAVG: 495400 122.837 -41.9389 31.1632 -53.0082 -29.4095 -43.0148 13.2766 -163.088 3.2111 TIMING: 495400 CPU: 1498.18, 0.00291586/step Wall: 1498.18, 0.00291586/step, 0.00372582 hours remaining, 210.574219 MB of memory in use. ENERGY: 495400 706.0011 2076.1096 1967.5598 115.0605 -206007.5695 17795.8766 126.3492 0.0000 34208.8848 -149011.7280 298.7547 -183220.6128 -148910.4539 298.9278 -105.8910 -80.3359 556519.9130 31.9368 32.2129 PRESSURE: 495440 -150.041 43.0234 -115.157 20.6823 -189.303 11.21 1.67805 -248.669 -245.603 GPRESSURE: 495440 -80.9903 -42.573 -134.421 38.7685 -166.511 95.6787 33.3129 -253.269 -234.561 PRESSAVG: 495440 69.2847 122.441 -0.62875 93.0409 -118.062 101.446 46.6857 -129.712 77.0942 GPRESSAVG: 495440 72.5734 128.51 6.18346 85.3867 -115.617 98.2531 35.2646 -131.864 71.4151 TIMING: 495440 CPU: 1498.3, 0.00290331/step Wall: 1498.3, 0.00290331/step, 0.00367752 hours remaining, 210.574219 MB of memory in use. ENERGY: 495440 674.4250 2074.5512 1979.0190 120.2021 -205870.2156 17666.8063 134.2100 0.0000 34241.9309 -148979.0710 299.0433 -183221.0019 -148880.9909 299.7862 -194.9823 -160.6874 557808.1750 9.4390 9.4570 PRESSURE: 495480 186.751 17.3555 -393.514 -17.8827 -33.1476 241.024 -163.763 20.5532 -80.8674 GPRESSURE: 495480 179.52 -36.8839 -271.547 55.2145 36.5044 205.755 -125.309 -26.0271 -61.7209 PRESSAVG: 495480 80.271 -4.463 -324.752 -31.3362 -38.8163 27.7121 -144.871 -212.107 -54.2223 GPRESSAVG: 495480 77.8037 -7.16599 -322.985 -28.7459 -38.1531 32.5691 -128.221 -221.09 -53.3066 TIMING: 495480 CPU: 1498.41, 0.00291213/step Wall: 1498.41, 0.00291213/step, 0.00365635 hours remaining, 210.574219 MB of memory in use. ENERGY: 495480 706.9543 2021.0886 1965.8607 126.5384 -206177.6919 17770.1010 122.5293 0.0000 34352.0560 -149112.5636 300.0050 -183464.6196 -149008.4654 298.9894 24.2453 51.4345 556324.4922 -4.2559 -4.5520 PRESSURE: 495520 121.915 -25.6442 -68.5764 -69.0415 106.495 125.086 128.089 21.2322 95.6284 GPRESSURE: 495520 213.854 106.485 -18.1711 -54.0892 113.328 195.933 123.492 -20.9531 94.8596 PRESSAVG: 495520 34.4521 8.23034 -82.0696 -41.6968 41.8792 237.396 143.876 58.1552 -42.8988 GPRESSAVG: 495520 32.1924 19.5433 -89.9801 -52.4057 43.6287 236.082 132.597 63.2714 -40.8652 TIMING: 495520 CPU: 1498.53, 0.00292682/step Wall: 1498.53, 0.00292682/step, 0.00364226 hours remaining, 210.574219 MB of memory in use. ENERGY: 495520 722.2141 2121.7542 1967.7130 116.9463 -206334.3588 18078.7029 141.7753 0.0000 34134.7662 -149050.4868 298.1074 -183185.2530 -148957.3865 298.3223 108.0130 140.6806 556431.5419 11.1441 11.6520 PRESSURE: 495560 -87.6849 -40.7749 2.89275 -12.6604 -48.867 -39.6762 170.347 -63.7382 -143.21 GPRESSURE: 495560 -42.5467 -54.0793 -70.9121 54.2562 33.8526 4.33833 253.58 -92.1452 -164.229 PRESSAVG: 495560 -8.18975 -22.4186 -100.208 -24.3424 51.2776 142.012 76.6544 75.7315 80.1263 GPRESSAVG: 495560 -4.66609 -26.1319 -98.2985 -26.0968 47.9523 145.32 84.7051 69.6191 80.7654 TIMING: 495560 CPU: 1498.65, 0.00292967/step Wall: 1498.65, 0.00292967/step, 0.00361326 hours remaining, 210.574219 MB of memory in use. ENERGY: 495560 735.3183 2070.8121 1985.8147 108.1211 -205668.0752 17589.0346 134.8938 0.0000 34049.6792 -148994.4013 297.3643 -183044.0805 -148901.2022 298.1620 -93.2539 -57.6410 557803.6430 41.0714 41.3505 PRESSURE: 495600 13.6794 -3.51556 -80.3524 18.824 -29.8217 -96.5114 20.7825 -39.0245 -27.6306 GPRESSURE: 495600 11.2557 59.9602 -182.43 58.4488 -10.22 -118.176 64.6747 49.4039 43.5365 PRESSAVG: 495600 31.9527 -45.6205 -75.1122 -23.9818 -104.208 -14.7932 64.9586 9.84825 -97.5023 GPRESSAVG: 495600 34.9542 -51.0268 -74.2369 -20.6755 -102.248 -17.0253 74.169 10.969 -101.732 TIMING: 495600 CPU: 1498.76, 0.0029277/step Wall: 1498.76, 0.0029277/step, 0.0035783 hours remaining, 210.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 495600 692.8707 2028.7370 1961.9697 124.6989 -206033.5226 17627.2546 119.8172 0.0000 34473.9206 -149004.2539 301.0693 -183478.1745 -148905.2707 299.4063 -14.5910 14.8574 557807.4741 -56.5858 -56.3419 PRESSURE: 495640 37.1789 -12.9028 -26.8314 29.5612 19.3691 -92.4303 13.6845 10.457 118.996 GPRESSURE: 495640 45.0886 -52.7227 45.2407 24.6759 86.2086 -11.5983 -62.4565 41.019 133.96 PRESSAVG: 495640 -5.38265 14.708 2.02103 53.2886 -7.17063 -127.689 75.4226 -40.1133 61.358 GPRESSAVG: 495640 -9.50913 11.237 19.2195 55.1321 -6.76106 -120.479 47.2294 -45.7645 65.2152 TIMING: 495640 CPU: 1498.88, 0.00297722/step Wall: 1498.88, 0.00297722/step, 0.00360575 hours remaining, 210.574219 MB of memory in use. ENERGY: 495640 694.0471 2066.8211 1959.9087 111.8061 -206118.6883 17846.7525 108.6089 0.0000 34322.5990 -149008.1448 299.7478 -183330.7438 -148909.4079 298.7988 58.5146 88.4190 557636.2147 16.2682 16.3150 PRESSURE: 495680 -2.75493 77.0679 82.6773 84.455 -44.218 -121.937 83.6262 -50.5737 141.75 GPRESSURE: 495680 3.31331 -10.9149 80.007 91.8624 -36.079 -158.333 69.8329 -60.3845 210.63 PRESSAVG: 495680 57.8093 24.1361 83.4475 52.2598 -186.243 -55.0578 78.3289 35.6816 46.4337 GPRESSAVG: 495680 61.0906 19.4842 75.1074 63.7198 -191.84 -68.1852 86.9984 41.6315 48.7229 TIMING: 495680 CPU: 1499, 0.00297583/step Wall: 1499, 0.00297583/step, 0.003571 hours remaining, 210.574219 MB of memory in use. ENERGY: 495680 747.2805 2075.5627 1961.0804 107.5900 -206002.4717 17846.0905 115.3609 0.0000 34108.0392 -149041.4675 297.8740 -183149.5067 -148949.7124 298.6799 31.5923 59.2882 557956.9224 -27.3335 -27.3421 PRESSURE: 495720 99.3515 124.584 -196.653 42.6647 -112.223 9.83207 -169.017 -88.7376 183.611 GPRESSURE: 495720 153.428 173.253 -115.573 45.5475 -64.0044 64.1135 -192.734 -133.273 172.6 PRESSAVG: 495720 27.1675 -14.1474 -6.58168 -52.661 -45.5445 -60.0485 9.2433 -71.1183 39.5638 GPRESSAVG: 495720 26.6356 -6.19919 -19.0649 -56.0489 -38.8586 -50.7918 11.0772 -76.9961 33.018 TIMING: 495720 CPU: 1499.12, 0.00295263/step Wall: 1499.12, 0.00295262/step, 0.00351034 hours remaining, 210.574219 MB of memory in use. ENERGY: 495720 713.1779 2061.7504 1959.2904 113.4268 -206281.8481 17969.6149 106.8034 0.0000 34266.8921 -149090.8921 299.2613 -183357.7842 -148997.6918 299.5183 56.9133 87.3412 557725.6165 7.0623 6.9317 PRESSURE: 495760 -50.7454 28.7838 -39.1153 -96.0205 171.859 99.7565 -68.8747 -27.0271 101.961 GPRESSURE: 495760 9.21641 27.2932 0.203229 -101.058 187.696 138.093 -95.6955 24.9849 115.608 PRESSAVG: 495760 -16.4941 30.5139 -76.0322 -72.6732 10.0597 50.8688 -63.112 -75.2553 123.222 GPRESSAVG: 495760 -15.7731 30.9419 -66.91 -72.5264 7.14551 52.4107 -59.8336 -66.3084 124.915 TIMING: 495760 CPU: 1499.24, 0.00294896/step Wall: 1499.24, 0.00294896/step, 0.00347322 hours remaining, 210.574219 MB of memory in use. ENERGY: 495760 709.0732 2031.1837 1963.8549 122.5504 -206232.6053 17940.7774 127.5767 0.0000 34265.7081 -149071.8810 299.2510 -183337.5891 -148975.6293 299.5479 74.3582 104.1737 558053.8478 38.9291 38.7624 PRESSURE: 495800 -118.685 22.032 222.387 -61.6791 121.417 140.555 167.561 115.086 -14.5474 GPRESSURE: 495800 1.09758 -30.757 226.623 -36.4449 101.424 80.9347 133.738 119.45 -13.6632 PRESSAVG: 495800 -45.3504 39.2528 96.6105 -70.2623 -6.68043 158.72 42.6062 82.1682 -77.3314 GPRESSAVG: 495800 -45.4051 45.1567 93.1061 -80.7683 -9.12425 145.717 36.781 74.9706 -75.2027 TIMING: 495800 CPU: 1499.36, 0.00291943/step Wall: 1499.36, 0.00291943/step, 0.003406 hours remaining, 210.574219 MB of memory in use. ENERGY: 495800 755.8439 2111.2172 1950.4284 118.9570 -206272.2951 17887.8659 120.4948 0.0000 34283.8060 -149043.6818 299.4090 -183327.4879 -148953.7188 298.4348 -3.9385 29.6196 557056.3230 -43.1207 -43.2440 PRESSURE: 495840 -82.4054 -133.281 59.176 -155.201 -230.509 101.207 21.018 29.7604 -86.2079 GPRESSURE: 495840 -48.9841 -173.39 123.916 -117.018 -257.576 127.226 7.26231 88.5133 7.05691 PRESSAVG: 495840 -17.6875 -118.062 -9.22941 -164.221 -48.0801 138.688 -55.8782 86.7879 9.97138 GPRESSAVG: 495840 -18.8062 -127.711 -5.72685 -155.756 -40.9816 150.334 -48.9331 85.9524 5.91267 TIMING: 495840 CPU: 1499.47, 0.00293026/step Wall: 1499.47, 0.00293025/step, 0.00338607 hours remaining, 210.574219 MB of memory in use. ENERGY: 495840 726.0492 2031.3254 1961.6993 108.4603 -205834.4331 17576.8172 118.3304 0.0000 34284.4610 -149027.2903 299.4147 -183311.7513 -148930.1196 299.1284 -133.0406 -99.8344 558084.1169 -18.5987 -17.9584 PRESSURE: 495880 -34.667 -209.132 11.7037 -183.526 -48.8013 35.1922 73.3898 -21.5254 -128.148 GPRESSURE: 495880 -0.366311 -191.607 28.3173 -166.655 7.55802 76.4368 26.7004 -17.6075 -112.107 PRESSAVG: 495880 -13.8119 -63.9423 147.935 -72.3279 17.0181 53.426 157.347 -5.83954 47.2177 GPRESSAVG: 495880 -15.8151 -63.2095 153.513 -76.0812 15.3587 58.1514 154.993 -2.97594 51.3114 TIMING: 495880 CPU: 1499.59, 0.0029083/step Wall: 1499.59, 0.0029083/step, 0.00332839 hours remaining, 210.574219 MB of memory in use. ENERGY: 495880 734.2114 2034.2545 1986.9339 120.5952 -206094.2680 17940.6082 117.4087 0.0000 34235.3170 -148924.9390 298.9855 -183160.2561 -148823.5133 300.0481 -70.5387 -34.9717 558026.2046 16.8079 16.9517 PRESSURE: 495920 -116.655 139.174 15.5821 200.949 -201.058 -25.33 74.1269 -47.4322 -193.118 GPRESSURE: 495920 -137.343 124.099 104.247 165.18 -171.037 -113.481 -20.6446 13.2456 -107.388 PRESSAVG: 495920 17.9009 -18.9395 -23.5245 30.5692 35.6125 30.2476 44.9132 -12.0245 60.5156 GPRESSAVG: 495920 19.239 -14.5349 -37.4556 27.7117 38.858 28.3673 44.4572 -8.58261 55.5161 TIMING: 495920 CPU: 1499.71, 0.00293729/step Wall: 1499.71, 0.00293729/step, 0.00332892 hours remaining, 210.574219 MB of memory in use. ENERGY: 495920 743.4909 2111.7302 1988.4828 110.8960 -205870.5832 17649.5411 118.1476 0.0000 34258.5315 -148889.7630 299.1883 -183148.2946 -148804.3411 300.3015 -170.2770 -138.5893 559300.8379 38.0097 37.8710 PRESSURE: 495960 -79.2445 26.4542 64.8586 74.7698 -215.458 96.4367 83.1737 102.61 -90.7792 GPRESSURE: 495960 -62.0971 61.3466 -22.4649 -28.5383 -138.864 69.5129 189.038 137.329 -95.9399 PRESSAVG: 495960 -38.279 11.8706 -4.74437 65.9756 -56.8029 -43.2725 38.4508 -57.1963 -13.1414 GPRESSAVG: 495960 -36.4989 18.8434 0.847762 68.5332 -62.2181 -43.1162 45.3907 -60.6217 -8.45552 TIMING: 495960 CPU: 1499.82, 0.00291591/step Wall: 1499.82, 0.00291591/step, 0.0032723 hours remaining, 210.574219 MB of memory in use. ENERGY: 495960 750.3251 2045.8887 2011.0100 120.6568 -206003.5775 17837.5192 119.8760 0.0000 34264.4548 -148853.8469 299.2400 -183118.3017 -148755.6322 300.4884 -128.4940 -98.9671 558836.1491 -36.0744 -35.7241 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 496000 WRITING COORDINATES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 496000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 496000 35.4734 22.5155 102.773 31.7722 -236.876 -47.7639 130 57.7094 -11.9542 GPRESSURE: 496000 103.667 -41.0381 112.151 17.0081 -202.398 -44.2973 124.307 18.7612 -13.2 PRESSAVG: 496000 99.5529 92.2826 100.566 122.23 -70.34 11.5975 108.973 72.9305 -29.9906 GPRESSAVG: 496000 97.3955 80.294 97.8121 113.107 -67.5677 3.89554 99.6225 72.8371 -30.773 TIMING: 496000 CPU: 1499.96, 0.00339001/step Wall: 1499.96, 0.00339001/step, 0.00376668 hours remaining, 210.574219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 496000 747.9651 2066.9512 1970.3788 115.8788 -206222.4048 18007.4544 121.9133 0.0000 34421.7576 -148770.1056 300.6138 -183191.8632 -148671.1054 300.1562 -71.1189 -37.3106 558881.3138 -0.2592 -0.3151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 496000 PRESSURE: 496040 264.653 36.1948 34.0115 -24.3645 110.994 -86.6465 28.9537 53.3059 66.4975 GPRESSURE: 496040 292.4 80.7449 8.05223 -0.913853 127.722 -52.2291 57.8157 72.736 114.854 PRESSAVG: 496040 81.6002 -36.3059 48.3519 -58.9454 -64.1018 -88.5745 74.7762 46.3145 59.7951 GPRESSAVG: 496040 76.4813 -25.9619 56.2276 -49.0766 -68.0458 -87.5887 76.379 52.3943 67.4679 TIMING: 496040 CPU: 1500.08, 0.00293401/step Wall: 1500.08, 0.00293401/step, 0.00322741 hours remaining, 210.574219 MB of memory in use. ENERGY: 496040 758.3484 2115.1435 1962.8473 106.5954 -206374.0971 18278.0272 115.2618 0.0000 34288.0067 -148749.8668 299.4457 -183037.8735 -148655.2553 300.7332 147.3816 178.3252 557955.2225 25.7645 25.3011 PRESSURE: 496080 -214.36 -89.1422 113.061 -154.699 -470.496 -41.9155 45.7117 102.185 -323.053 GPRESSURE: 496080 -193.04 -152.472 18.7703 -160.738 -380.996 -12.6572 82.1797 78.3936 -336.447 PRESSAVG: 496080 103.191 -16.7645 35.8587 -79.4148 -107.571 64.7304 -11.4448 202.461 -13.4511 GPRESSAVG: 496080 103.953 -16.8498 36.2652 -87.7566 -101.735 70.6091 -9.21165 203.043 -19.4306 TIMING: 496080 CPU: 1500.19, 0.00296196/step Wall: 1500.19, 0.00296196/step, 0.00322525 hours remaining, 210.574219 MB of memory in use. ENERGY: 496080 750.0372 2015.2221 1980.3336 122.0635 -205551.2650 17458.7931 115.5685 0.0000 34382.3343 -148726.9125 300.2695 -183109.2469 -148627.9593 300.7925 -335.9696 -303.4941 559326.7511 -5.9435 -5.7376 PRESSURE: 496120 -73.8991 -31.4144 253.648 -92.8908 -49.6518 -47.9648 201.901 30.3985 -187.85 GPRESSURE: 496120 -96.1448 -36.8295 253.4 -82.0884 9.05306 3.14944 147.3 -68.3528 -137.809 PRESSAVG: 496120 -30.8139 -27.0397 151.703 -91.6552 21.9628 -104.133 83.6501 21.2441 -19.7249 GPRESSAVG: 496120 -28.226 -31.3991 147.45 -93.7406 16.4195 -104.05 85.8308 15.1272 -16.9552 TIMING: 496120 CPU: 1500.31, 0.00296026/step Wall: 1500.31, 0.00296026/step, 0.00319051 hours remaining, 210.574219 MB of memory in use. ENERGY: 496120 722.5563 2107.4956 1963.7067 111.2966 -205948.6753 17743.4395 117.2752 0.0000 34424.6179 -148758.2875 300.6388 -183182.9054 -148663.8058 300.8677 -103.8002 -74.9669 558671.6103 -9.5253 -9.5872 PRESSURE: 496160 -183.565 262.259 0.722116 218.91 -24.6802 21.7861 -39.3812 -54.6638 57.1795 GPRESSURE: 496160 -113.499 176.481 -72.358 244.196 45.8471 92.8532 -49.9446 -155.29 23.4957 PRESSAVG: 496160 -1.0428 122.524 175.656 76.652 82.9448 -11.4179 136.649 -4.34339 -63.4442 GPRESSAVG: 496160 4.8888 112.965 171.119 99.9992 81.8432 -15.0863 134.527 3.12202 -68.2796 TIMING: 496160 CPU: 1500.43, 0.00294152/step Wall: 1500.43, 0.00294152/step, 0.00313762 hours remaining, 210.574219 MB of memory in use. ENERGY: 496160 739.0756 2047.9686 1981.3070 110.2022 -205838.2606 17758.4876 123.4176 0.0000 34356.4729 -148721.3291 300.0436 -183077.8020 -148626.3649 300.1843 -50.3553 -14.7189 558426.9375 6.1526 6.1508 PRESSURE: 496200 -153.725 -51.6919 54.7169 -50.8082 -154.962 146.238 55.1921 20.3575 -45.8064 GPRESSURE: 496200 -113.48 -37.3156 131.722 -65.6715 -135.819 145.672 49.5697 14.8055 -5.05953 PRESSAVG: 496200 18.8587 87.7218 6.73375 50.7572 -14.5005 87.7949 -16.1225 -25.9509 -43.8218 GPRESSAVG: 496200 17.5681 104.37 15.0276 36.722 -13.6797 88.4039 -18.8328 -25.5395 -44.1615 TIMING: 496200 CPU: 1500.55, 0.00293018/step Wall: 1500.55, 0.00293018/step, 0.00309297 hours remaining, 210.574219 MB of memory in use. ENERGY: 496200 737.9565 2080.5081 1980.2703 110.8529 -205894.1501 17677.5778 121.6903 0.0000 34412.0141 -148773.2800 300.5287 -183185.2941 -148674.0592 300.1372 -118.1644 -84.7861 558173.5143 -13.1545 -13.4244 PRESSURE: 496240 -99.244 -122.743 -195.272 -101.325 285.757 4.07489 -190.442 -144.958 2.31166 GPRESSURE: 496240 -39.0549 -109.13 -192.062 -78.7583 328.941 112.375 -245.827 -190.69 2.79974 PRESSAVG: 496240 -72.2007 -126.798 -84.8465 -94.4691 36.612 58.6059 -88.5355 -68.4341 -59.3607 GPRESSAVG: 496240 -76.5917 -127.428 -83.287 -94.6389 38.9888 59.323 -90.2844 -74.676 -57.0248 TIMING: 496240 CPU: 1500.67, 0.00292677/step Wall: 1500.67, 0.00292677/step, 0.00305685 hours remaining, 210.574219 MB of memory in use. ENERGY: 496240 715.6828 2073.8360 1972.9033 115.1627 -206079.8171 17935.2234 110.7344 0.0000 34373.9326 -148782.3420 300.1961 -183156.2746 -148681.6259 299.5118 62.9417 97.5620 557422.2997 -31.6498 -31.5425 PRESSURE: 496280 -113.366 -64.8403 22.9359 -101.46 251.857 -75.8353 61.8881 -231.488 139.07 GPRESSURE: 496280 -60.5686 -36.7887 -15.8541 -190.875 265.591 -113.746 114.037 -243.637 175.323 PRESSAVG: 496280 7.66836 -71.9238 -54.553 -86.3512 126.971 166.196 -30.0292 15.305 -35.9808 GPRESSAVG: 496280 10.3885 -75.7073 -65.3338 -90.2354 119.799 164.537 -23.4504 11.5568 -31.9892 TIMING: 496280 CPU: 1500.78, 0.00290789/step Wall: 1500.78, 0.0029079/step, 0.00300483 hours remaining, 210.574219 MB of memory in use. ENERGY: 496280 751.0911 2116.8945 1979.6822 123.4320 -205836.1091 17935.1099 107.3837 0.0000 34100.1687 -148722.3470 297.8053 -182822.5157 -148632.9708 299.6508 92.5204 126.7818 557780.0631 32.8863 32.7327 LDB: ============= START OF LOAD BALANCING ============== 1504.19 LDB: ============== END OF LOAD BALANCING =============== 1504.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1504.19 PRESSURE: 496320 -104.048 -116.678 -24.2639 -123.552 -313.755 -67.8589 74.6918 -280.316 -121.611 GPRESSURE: 496320 -141.601 -75.0743 -87.4989 -223.072 -203.044 -3.87789 115.551 -282.497 -101.587 PRESSAVG: 496320 -40.5481 -134.733 -72.5383 -159.838 29.5004 -61.6756 1.84986 -254.174 -69.4624 GPRESSAVG: 496320 -43.9747 -135.685 -71.1807 -158.367 34.7956 -65.6026 4.10322 -250.59 -71.1634 TIMING: 496320 CPU: 1500.9, 0.00296447/step Wall: 1500.9, 0.00296446/step, 0.00303034 hours remaining, 207.730469 MB of memory in use. ENERGY: 496320 708.8206 2107.9380 1950.7453 102.2618 -205685.4419 17461.6074 109.6297 0.0000 34498.7291 -148745.7098 301.2860 -183244.4389 -148644.5513 299.6980 -179.8045 -148.7443 559176.4065 -26.8367 -26.7808 PRESSURE: 496360 244.509 -68.4271 103.633 -59.5601 40.761 298.594 91.3852 114.338 136.911 GPRESSURE: 496360 292.863 -61.2122 179.182 -84.8719 61.31 367.199 52.1312 50.9768 169.936 PRESSAVG: 496360 39.5316 -61.6706 55.5318 -71.7751 -173.88 127.741 109.839 -85.2426 6.28927 GPRESSAVG: 496360 41.21 -61.2576 56.1252 -68.3656 -172.326 130.575 108.767 -72.0771 3.76463 TIMING: 496360 CPU: 1501.02, 0.00293411/step Wall: 1501.02, 0.00293411/step, 0.00296671 hours remaining, 207.730469 MB of memory in use. ENERGY: 496360 689.2353 2151.9967 1970.2618 109.8886 -205872.6093 17841.5116 110.4558 0.0000 34197.7352 -148801.5243 298.6573 -182999.2595 -148704.7538 299.3179 140.7270 174.7030 558246.9746 -42.6864 -42.4503 LDB: ============= START OF LOAD BALANCING ============== 1504.48 LDB: Largest compute 4820 load 0.029011 is 24.6% of average load 0.118029 LDB: Average compute 0.001722 is 1.5% of average load 0.118029 LDB: TIME 1504.49 LOAD: AVG 0.118029 MAX 0.159908 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 None MEM: 207.73 MB LDB: TIME 1504.49 LOAD: AVG 0.118029 MAX 0.159908 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: TIME 1504.49 LOAD: AVG 0.118029 MAX 0.159908 PROXIES: TOTAL 977 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1504.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1504.49 PRESSURE: 496400 -120.571 -47.4395 113.683 -21.3045 52.8825 42.8263 97.6786 28.0393 339.579 GPRESSURE: 496400 -87.8307 -12.9651 78.8988 -10.1318 75.7728 -2.76163 110.75 107.783 400.671 PRESSAVG: 496400 -28.5413 -68.8804 77.6423 -40.4355 -100.24 108.525 43.5372 7.42716 179.584 GPRESSAVG: 496400 -33.9819 -71.2337 79.5135 -36.5234 -102.972 114.229 42.0849 -8.3026 189.101 TIMING: 496400 CPU: 1501.14, 0.00313409/step Wall: 1501.14, 0.0031341/step, 0.0031341 hours remaining, 208.281250 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: 496400 771.5807 2101.4685 1966.7177 117.6730 -206117.6525 17866.9230 108.3503 0.0000 34405.7775 -148779.1618 300.4742 -183184.9393 -148679.7123 299.2717 90.6302 129.5376 557170.4339 16.9341 17.3823 PRESSURE: 496440 -52.1759 -98.8063 -38.4385 -39.9927 193.994 48.3321 -41.9167 145.934 249.963 GPRESSURE: 496440 7.50156 -185.706 8.115 -37.7242 169.065 -0.403212 -34.7716 76.0257 319.385 PRESSAVG: 496440 -57.1651 14.268 17.3399 54.2864 57.3734 40.7124 3.12002 97.2809 34.2698 GPRESSAVG: 496440 -49.1439 15.286 24.7249 50.7498 55.6713 29.5731 -9.98001 107.215 28.1552 TIMING: 496440 CPU: 1501.26, 0.00295919/step Wall: 1501.26, 0.00295919/step, 0.00292631 hours remaining, 208.281250 MB of memory in use. ENERGY: 496440 726.8243 2104.7128 1977.6625 117.5146 -205916.7838 17758.9443 118.4262 0.0000 34424.4134 -148688.2855 300.6370 -183112.6989 -148595.7193 300.0176 130.5937 165.3170 557215.0156 11.4927 11.5609 PRESSURE: 496480 -180.096 89.3043 14.2399 172.013 -181.723 117.29 17.9495 244.214 -6.16863 GPRESSURE: 496480 -167.995 157.139 5.36373 251.89 -120.439 90.6323 32.512 209.736 17.0797 PRESSAVG: 496480 -6.96089 -31.2219 -26.061 40.7581 8.17134 -23.6921 -18.9399 85.7121 36.5198 GPRESSAVG: 496480 -7.95207 -26.8324 -29.5486 28.1456 12.3063 -9.55971 -9.8764 83.1014 33.5641 TIMING: 496480 CPU: 1501.38, 0.00300006/step Wall: 1501.38, 0.00300006/step, 0.00293339 hours remaining, 208.281250 MB of memory in use. ENERGY: 496480 717.7125 2084.5824 1977.5842 111.3416 -205585.2683 17466.5278 124.9001 0.0000 34404.1278 -148698.4919 300.4598 -183102.6197 -148603.1473 300.3191 -122.6624 -90.4515 558259.6257 12.5768 12.6394 PRESSURE: 496520 102.988 117.082 101.304 154.156 131.494 -178.812 78.7122 -9.79592 211.627 GPRESSURE: 496520 138.342 20.0278 76.166 271.849 156.322 -163.993 69.5166 -18.8162 249.174 PRESSAVG: 496520 1.15958 112.26 34.9155 170.617 28.6453 -50.4852 20.5099 118.687 -41.2437 GPRESSAVG: 496520 -1.87782 93.2709 40.2813 187.951 27.6502 -58.9437 20.997 120.26 -38.3501 TIMING: 496520 CPU: 1501.5, 0.00295495/step Wall: 1501.5, 0.00295495/step, 0.00285645 hours remaining, 208.281250 MB of memory in use. ENERGY: 496520 734.3104 2137.2489 1947.6427 122.6389 -206408.7763 18196.0100 123.1224 0.0000 34474.6991 -148673.1040 301.0761 -183147.8031 -148573.6294 300.6213 148.7029 181.2796 556732.8225 -3.8129 -4.1926 PRESSURE: 496560 -18.0979 113.591 53.8803 92.2252 26.1246 -48.4513 99.2244 76.1251 -90.0727 GPRESSURE: 496560 1.32373 114.443 61.6812 181.033 46.7235 -62.6423 107.31 114.972 -30.8406 PRESSAVG: 496560 40.959 80.2654 33.1445 90.7353 -51.4292 -208.321 39.0427 -49.983 30.8918 GPRESSAVG: 496560 48.1745 97.5354 28.7313 82.5774 -53.5774 -201.745 38.3485 -52.5014 23.4727 TIMING: 496560 CPU: 1501.62, 0.00289753/step Wall: 1501.62, 0.00289753/step, 0.00276875 hours remaining, 208.281250 MB of memory in use. ENERGY: 496560 699.8899 2172.2287 1985.3151 125.4874 -205954.6403 17733.6955 114.0072 0.0000 34332.5939 -148791.4227 299.8351 -183124.0166 -148696.8269 299.0069 -27.3487 5.7356 556807.7997 6.8072 6.0232 PRESSURE: 496600 59.9009 153.601 -175.439 89.0196 152.562 80.8104 -82.5927 160.209 -111.095 GPRESSURE: 496600 125.609 65.672 -145.42 197.671 235.05 144.169 -89.2086 104.426 -155.376 PRESSAVG: 496600 1.5859 96.1466 -126.122 30.1691 19.1723 -68.9634 -57.6897 31.2325 -47.3142 GPRESSAVG: 496600 -7.31315 96.4569 -121.61 33.0838 22.7159 -71.4934 -59.6885 36.5612 -40.2421 TIMING: 496600 CPU: 1501.73, 0.00294253/step Wall: 1501.73, 0.00294253/step, 0.00277906 hours remaining, 208.281250 MB of memory in use. ENERGY: 496600 698.9135 2082.7130 1967.5942 124.4633 -205939.8693 17735.6984 114.0876 0.0000 34442.9471 -148773.4522 300.7988 -183216.3993 -148681.4638 300.7463 33.7893 68.4275 556712.3489 -8.8520 -8.2798 PRESSURE: 496640 19.948 -89.4047 -124.511 -161.818 -76.0135 -7.73502 -7.48241 -75.9116 165.594 GPRESSURE: 496640 44.2668 -100.904 -103.892 -213.482 -34.7337 37.3004 -63.7166 -77.9608 210.506 PRESSAVG: 496640 37.0149 80.2971 -90.0634 18.8362 159.627 40.4895 22.3136 36.9227 -135.006 GPRESSAVG: 496640 42.7894 79.2483 -90.5423 21.5454 157.739 49.7216 19.8128 29.0504 -140.315 TIMING: 496640 CPU: 1501.85, 0.00292751/step Wall: 1501.85, 0.00292751/step, 0.00273234 hours remaining, 208.281250 MB of memory in use. ENERGY: 496640 730.0744 2091.3268 1970.1481 92.2348 -206064.9587 17889.4519 112.4682 0.0000 34510.3946 -148668.8599 301.3879 -183179.2545 -148569.8934 300.7730 36.5096 73.3465 557068.6349 20.5450 20.0711 PRESSURE: 496680 214.517 -43.8271 -51.0852 -108.371 -64.8103 51.4435 -0.184451 -8.97314 -307.217 GPRESSURE: 496680 237.395 -71.236 -35.1366 -10.3745 -34.7431 70.0174 36.2139 -25.345 -264.132 PRESSAVG: 496680 69.1397 35.1291 -113.511 -29.0311 9.00877 28.0833 -17.6972 -42.781 -121.16 GPRESSAVG: 496680 71.9328 32.1785 -106.252 -29.0127 3.73124 18.2562 -22.7859 -35.9749 -117.975 TIMING: 496680 CPU: 1501.97, 0.00295309/step Wall: 1501.97, 0.00295309/step, 0.0027234 hours remaining, 208.281250 MB of memory in use. ENERGY: 496680 740.8242 2074.0049 1996.2495 109.1777 -205833.7477 17767.9661 118.4648 0.0000 34383.6040 -148643.4565 300.2806 -183027.0606 -148545.6163 300.4899 -52.5034 -20.4932 558078.0381 -14.3373 -14.1036 PRESSURE: 496720 141.962 -111.126 4.28212 -131.702 107.73 -5.61425 -3.10349 -28.0858 -43.7601 GPRESSURE: 496720 187.47 -149.381 0.749409 -192.368 146.562 -33.1252 37.4899 59.6581 -41.4954 PRESSAVG: 496720 70.656 39.2119 5.53882 -15.946 123.544 35.5504 15.0371 -4.92456 -118.656 GPRESSAVG: 496720 66.6248 35.7797 -4.11375 -11.9972 129.4 28.7421 24.2377 -8.04941 -121.487 TIMING: 496720 CPU: 1502.09, 0.00296111/step Wall: 1502.09, 0.00296111/step, 0.0026979 hours remaining, 208.281250 MB of memory in use. ENERGY: 496720 765.7621 2084.1585 1988.3780 135.4164 -205965.2380 17926.7564 113.5645 0.0000 34396.8009 -148554.4011 300.3958 -182951.2021 -148457.4753 300.6955 68.6439 97.5122 557596.4955 25.1812 24.8460 PRESSURE: 496760 -21.8104 21.243 142.248 8.22693 -94.2037 -186.667 93.5835 -232.965 -269.161 GPRESSURE: 496760 -32.5085 184.81 214.302 -91.89 -98.47 -146.082 36.802 -311.458 -154.701 PRESSAVG: 496760 23.8063 -18.9111 -15.8308 -23.2371 80.9691 -7.30255 -40.2473 -36.8591 -117.431 GPRESSAVG: 496760 22.0101 -16.3853 -15.2074 -27.3073 80.4711 -0.585891 -36.6287 -38.8739 -115.754 TIMING: 496760 CPU: 1502.2, 0.00288405/step Wall: 1502.2, 0.00288405/step, 0.00259564 hours remaining, 208.281250 MB of memory in use. ENERGY: 496760 761.3471 2039.1420 1980.2658 110.3785 -205595.6302 17617.8450 119.5472 0.0000 34279.1964 -148687.9081 299.3687 -182967.1046 -148594.3040 300.4383 -128.3918 -95.2264 557879.5964 -4.2186 -4.4243 PRESSURE: 496800 106.54 -7.05681 10.5813 -65.8269 87.2988 -15.4787 -9.19166 -130.388 37.6456 GPRESSURE: 496800 153.219 26.7753 -8.70703 -44.3855 117.881 -4.34371 -101.247 -227.521 64.462 PRESSAVG: 496800 56.5588 58.8902 156.594 21.994 -44.854 -73.6855 107.595 -163.096 24.3021 GPRESSAVG: 496800 60.9732 61.3168 154.518 23.0943 -44.4557 -80.4739 97.6496 -153.933 19.4799 TIMING: 496800 CPU: 1502.32, 0.00296905/step Wall: 1502.32, 0.00296905/step, 0.00263915 hours remaining, 208.281250 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: 496800 758.9396 2050.1840 1984.9910 111.1316 -205923.1061 17908.1886 127.0583 0.0000 34305.0095 -148677.6034 299.5942 -182982.6130 -148582.9318 299.8623 77.1614 111.8540 557612.9832 12.0023 11.9992 PRESSURE: 496840 188.869 -165.127 -91.8133 -167.263 -215.052 37.3339 -49.7815 -97.0656 75.1438 GPRESSURE: 496840 255.736 -58.2544 -19.1316 -222.481 -226.135 64.3142 -118.017 -85.1983 115.135 PRESSAVG: 496840 140.513 21.6132 -81.603 -7.23858 -92.7752 46.0359 -73.7422 -83.0553 36.3689 GPRESSAVG: 496840 143.744 23.333 -83.8027 -16.0995 -95.476 49.3049 -70.2361 -93.4839 35.9794 TIMING: 496840 CPU: 1502.44, 0.00294093/step Wall: 1502.44, 0.00294093/step, 0.00258148 hours remaining, 208.281250 MB of memory in use. ENERGY: 496840 739.1699 2075.9039 1981.3044 104.6689 -206095.9715 17935.1469 122.5544 0.0000 34394.0150 -148743.2081 300.3715 -183137.2231 -148647.7788 299.7653 16.3203 48.2454 557258.1446 28.0356 28.0825 PRESSURE: 496880 -165.897 -153.279 -92.6667 -158.222 -89.5579 -61.0475 -28.7066 -122.716 -121.166 GPRESSURE: 496880 -88.7945 -115.455 -80.8887 -150.273 -55.38 -132.002 5.57567 -124.559 -125.323 PRESSAVG: 496880 22.1768 -91.8035 -80.5126 -98.9792 -47.9372 19.8388 -25.4077 -91.6431 -85.7556 GPRESSAVG: 496880 12.2738 -102.77 -88.8635 -90.7039 -46.9188 14.1146 -22.2904 -80.2898 -78.6232 TIMING: 496880 CPU: 1502.55, 0.0028853/step Wall: 1502.55, 0.0028853/step, 0.0025006 hours remaining, 208.281250 MB of memory in use. ENERGY: 496880 687.9211 2071.0923 1984.2977 114.4183 -205605.1491 17587.2895 113.3617 0.0000 34235.7138 -148811.0546 298.9890 -183046.7684 -148708.5717 299.1377 -125.5405 -89.8325 558087.5059 -37.1720 -37.7561 PRESSURE: 496920 121.271 -138.619 -274.287 -156.1 -334.616 -6.42857 -171.308 98.4067 -105.157 GPRESSURE: 496920 163.442 -166.288 -208.854 -148.27 -272.702 -59.0787 -222.686 103.608 -109.649 PRESSAVG: 496920 43.5735 -28.2791 -132.954 -34.7488 -133.943 69.7736 -65.6888 105.947 -34.752 GPRESSAVG: 496920 46.7252 -23.6244 -129.453 -34.6327 -133.61 71.2189 -66.7748 99.7662 -37.5004 TIMING: 496920 CPU: 1502.67, 0.00298387/step Wall: 1502.67, 0.00298387/step, 0.00255287 hours remaining, 208.281250 MB of memory in use. ENERGY: 496920 721.0466 2018.0416 1955.0189 103.2580 -205463.2521 17574.5680 110.3458 0.0000 34152.4296 -148828.5436 298.2617 -182980.9732 -148722.4214 298.7691 -106.1673 -72.9693 558476.8055 -41.7071 -41.4619 PRESSURE: 496960 33.5338 -157.145 -143.163 -139.781 -155.982 -278.567 -55.391 -100.465 -90.5488 GPRESSURE: 496960 84.1917 -153.524 -183.647 -161.303 -77.3863 -237.333 -48.8926 -163.542 -120.918 PRESSAVG: 496960 158.318 -62.9434 -197.846 -55.6834 -86.6674 -74.661 -97.8852 63.1015 -27.6466 GPRESSAVG: 496960 163.595 -65.1462 -194.247 -60.6505 -84.3414 -66.5677 -98.1337 62.2043 -36.1564 TIMING: 496960 CPU: 1502.79, 0.00296143/step Wall: 1502.79, 0.00296143/step, 0.00250076 hours remaining, 208.281250 MB of memory in use. ENERGY: 496960 745.9268 2049.7033 1981.2569 112.8605 -205981.7879 17909.1239 115.8683 0.0000 34111.1935 -148955.8546 297.9015 -183067.0481 -148863.9888 299.0281 -70.9990 -38.0375 557269.4092 14.6679 14.3656 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 497000 WRITING COORDINATES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 497000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 497000 104.333 155.92 -57.9754 176.469 193.067 75.1323 19.1174 248.618 27.4398 GPRESSURE: 497000 148.231 164.644 -21.4549 85.9978 273.226 95.3304 88.5091 189.618 6.43827 PRESSAVG: 497000 46.4056 -100.596 -44.7384 -90.0851 -146.107 -123.677 41.8091 67.1823 -27.8851 GPRESSAVG: 497000 45.6415 -92.483 -33.2875 -90.2865 -150.196 -124.848 38.6842 70.8688 -22.7544 TIMING: 497000 CPU: 1502.96, 0.0041207/step Wall: 1502.96, 0.0041207/step, 0.00343392 hours remaining, 208.281250 MB of memory in use. ENERGY: 497000 715.8521 2006.7467 1964.2390 99.0996 -206035.1325 17992.2893 119.9828 0.0000 34268.1880 -148868.7351 299.2726 -183136.9230 -148768.4594 298.0778 108.2798 142.6315 557290.7655 -42.5288 -42.4364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 497000 PRESSURE: 497040 49.3814 230.83 -142.513 205.954 -150.363 177.415 -98.7892 188.376 -50.4864 GPRESSURE: 497040 107.792 219.085 -161.247 197.711 -99.7334 162.228 -12.5541 158.853 -64.2626 PRESSAVG: 497040 13.0007 199.248 -126.578 197.513 -16.4861 66.6987 -64.7798 163.911 1.30534 GPRESSAVG: 497040 11.0268 192.099 -129.15 204.729 -16.168 58.89 -60.4871 165.193 4.70441 TIMING: 497040 CPU: 1503.08, 0.00297215/step Wall: 1503.08, 0.00297215/step, 0.00244377 hours remaining, 208.281250 MB of memory in use. ENERGY: 497040 708.5220 2051.2601 1958.3238 116.7135 -205847.0159 17766.9518 116.9260 0.0000 34313.6063 -148814.7124 299.6693 -183128.3187 -148719.0175 299.3936 -50.4893 -18.7348 557245.9882 -0.7267 -0.1456 PRESSURE: 497080 -239.786 -47.214 -127.34 -37.206 -139.244 198.984 -174.532 62.2321 -91.4471 GPRESSURE: 497080 -192.166 -20.7744 -139.516 -1.92131 -95.0407 250.912 -91.3768 64.9916 -67.8424 PRESSAVG: 497080 -14.8075 135.712 -9.39583 136.809 60.0981 54.6153 -27.1642 -19.8675 27.8515 GPRESSAVG: 497080 -11.9248 133.355 -8.32504 138.086 62.62 56.5561 -27.2328 -28.586 23.6572 TIMING: 497080 CPU: 1503.19, 0.00291454/step Wall: 1503.19, 0.00291454/step, 0.00236401 hours remaining, 208.281250 MB of memory in use. ENERGY: 497080 710.0996 2081.6053 1983.5442 106.5091 -205752.9140 17570.8878 125.7576 0.0000 34423.2600 -148751.2504 300.6269 -183174.5104 -148648.0657 299.8228 -156.8257 -118.3498 556806.5270 24.3807 24.7841 PRESSURE: 497120 -191.941 84.3272 21.5064 105.934 -254.651 29.8755 -33.6027 -114.194 -185.964 GPRESSURE: 497120 -185.985 78.483 4.29016 130.087 -231.513 53.4517 -42.2514 -48.4917 -123.756 PRESSAVG: 497120 41.9517 51.3358 -70.6591 62.3095 57.4468 299.187 -107.761 143.481 -84.2589 GPRESSAVG: 497120 37.3493 50.3141 -70.9144 60.1543 56.8216 293.372 -108.857 152.651 -79.8873 TIMING: 497120 CPU: 1503.31, 0.00291963/step Wall: 1503.31, 0.00291963/step, 0.0023357 hours remaining, 208.281250 MB of memory in use. ENERGY: 497120 727.7595 2094.5083 1963.3670 99.4479 -205588.0318 17551.8148 119.9915 0.0000 34175.8563 -148855.2864 298.4663 -183031.1427 -148757.1442 299.6242 -210.8519 -180.4181 557964.7076 5.0466 4.7612 PRESSURE: 497160 -172.662 -224.568 11.1772 -173.806 8.59404 -162.749 -122.001 -240.895 -193.77 GPRESSURE: 497160 -147.189 -254.252 -70.5385 -161.897 72.4427 -245.148 -96.6648 -158.794 -166.943 PRESSAVG: 497160 -85.1471 -6.11047 81.4617 26.6819 -45.3659 6.25781 -27.5673 -117.517 69.4837 GPRESSAVG: 497160 -83.7 -11.8393 67.0816 26.4237 -42.6236 10.6123 -16.8776 -123.932 65.6819 TIMING: 497160 CPU: 1503.43, 0.00290885/step Wall: 1503.43, 0.00290885/step, 0.00229476 hours remaining, 208.281250 MB of memory in use. ENERGY: 497160 712.1106 2060.3919 1950.2988 113.0585 -205975.4536 17660.8917 120.5542 0.0000 34587.0038 -148771.1440 302.0569 -183358.1478 -148681.1932 300.4079 -119.2793 -80.5632 557568.1783 -20.3431 -20.2139 PRESSURE: 497200 -23.4081 22.8143 140.64 60.3559 -29.3255 109.768 62.0098 84.03 198.956 GPRESSURE: 497200 20.1708 13.9613 109.884 66.3266 13.912 90.3803 7.08399 175.438 198.799 PRESSAVG: 497200 -17.4674 13.3729 10.8708 64.2538 27.9831 40.6326 -115.599 3.71582 104.901 GPRESSAVG: 497200 -25.9225 21.3685 18.3067 65.5404 29.4889 45.7803 -130.269 1.12235 111.388 TIMING: 497200 CPU: 1503.54, 0.0029009/step Wall: 1503.54, 0.0029009/step, 0.00225626 hours remaining, 208.281250 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: 497200 726.5193 2038.0286 1976.1598 110.7327 -206130.5318 17919.3771 129.3916 0.0000 34386.2130 -148844.1097 300.3034 -183230.3228 -148754.8750 300.5877 48.7407 77.6273 556815.5907 38.4722 38.3182 PRESSURE: 497240 -43.4556 -16.9776 -15.2196 36.9302 115.043 103.327 47.7657 92.8962 -45.2783 GPRESSURE: 497240 -51.1631 44.8415 -56.6975 65.7273 125.236 116.732 98.4231 113.718 57.6318 PRESSAVG: 497240 -62.3829 81.9162 -14.6121 122.454 -32.6765 66.7938 -6.58638 45.3709 124.088 GPRESSAVG: 497240 -55.9244 85.4992 -6.37416 115.31 -37.4895 66.1254 -2.50998 50.8246 122.804 TIMING: 497240 CPU: 1503.66, 0.00288/step Wall: 1503.66, 0.00288/step, 0.002208 hours remaining, 208.281250 MB of memory in use. ENERGY: 497240 717.3759 2035.9669 1958.6197 101.8732 -206000.6384 17875.7378 117.2649 0.0000 34299.8358 -148893.9642 299.5490 -183193.8000 -148799.0765 300.1581 8.7699 43.9015 556834.0204 9.6761 9.7968 PRESSURE: 497280 -175.586 -64.839 -10.968 -40.4426 71.7718 19.9212 29.0911 145.829 -286.942 GPRESSURE: 497280 -137.047 -45.5298 -14.0171 -109.409 122.191 73.3003 89.4988 132.018 -267.359 PRESSAVG: 497280 -52.4066 81.7849 62.1712 126.818 113.619 31.6979 105.277 94.3674 -55.6057 GPRESSAVG: 497280 -51.9469 85.6728 53.8388 118.982 115.59 30.3313 102.238 92.7141 -57.8817 TIMING: 497280 CPU: 1503.77, 0.00286999/step Wall: 1503.77, 0.00286999/step, 0.00216844 hours remaining, 208.281250 MB of memory in use. ENERGY: 497280 733.8905 2076.2295 1960.5945 105.6403 -205936.4746 17692.2899 118.7517 0.0000 34317.1533 -148931.9249 299.7002 -183249.0782 -148840.9457 299.8562 -130.2520 -94.0716 557665.5213 1.8688 1.9203 PRESSURE: 497320 -3.29108 116.441 72.6611 113.181 -65.9392 -31.8716 121.077 143.915 48.1478 GPRESSURE: 497320 27.1001 150.599 -20.2987 132.701 3.5963 -21.4316 219.841 284.671 41.6197 PRESSAVG: 497320 21.0577 17.9506 84.3537 24.1652 -11.619 16.9395 148.822 169.737 -42.9707 GPRESSAVG: 497320 20.7803 9.07041 83.3856 30.923 -10.5553 14.1051 150.493 171.429 -44.829 TIMING: 497320 CPU: 1503.89, 0.00290261/step Wall: 1503.89, 0.00290261/step, 0.00216083 hours remaining, 208.281250 MB of memory in use. ENERGY: 497320 713.6083 2067.2603 1951.1859 116.3400 -206206.2643 17875.4315 117.9593 0.0000 34398.2864 -148966.1926 300.4088 -183364.4790 -148867.7848 299.4712 -7.0275 24.1054 556777.5414 -11.1774 -11.5347 PRESSURE: 497360 -105.636 2.21486 134.848 -36.5234 143.39 -28.3297 37.589 152.811 113.42 GPRESSURE: 497360 -94.4896 50.8345 72.4999 -151.135 162.432 13.5856 21.2526 85.2616 190.532 PRESSAVG: 497360 -55.3207 100.738 35.5553 74.7498 82.854 -136.004 10.0216 52.7108 74.4453 GPRESSAVG: 497360 -55.7436 96.8623 47.5299 79.3028 81.9981 -134.387 7.64197 48.9723 75.4584 TIMING: 497360 CPU: 1504, 0.00291299/step Wall: 1504, 0.00291299/step, 0.00213619 hours remaining, 208.281250 MB of memory in use. ENERGY: 497360 701.9031 2049.9342 1970.4645 119.1844 -205792.1314 17734.7727 119.2693 0.0000 34134.0700 -148962.5332 298.1013 -183096.6031 -148861.9282 299.3256 50.3915 86.1582 556658.3478 33.9929 33.9043 PRESSURE: 497400 151.665 81.5813 287.42 67.2821 -64.1086 151.506 130.177 272.955 -258.955 GPRESSURE: 497400 195.195 129.03 236.875 109.895 -21.69 200.897 114.466 272.466 -235.719 PRESSAVG: 497400 99.9642 78.674 213.629 59.7791 -155.193 16.2879 58.9258 168.807 -63.6443 GPRESSAVG: 497400 100.114 86.5482 207.587 61.6678 -160.191 18.8783 57.5842 172.113 -58.5397 TIMING: 497400 CPU: 1504.12, 0.00291865/step Wall: 1504.12, 0.00291865/step, 0.00210791 hours remaining, 208.281250 MB of memory in use. ENERGY: 497400 723.8076 2101.4203 1945.6129 112.9479 -205880.0718 17674.8133 113.5776 0.0000 34224.9649 -148982.9273 298.8951 -183207.8922 -148887.5891 298.2803 -57.1329 -20.7379 556753.4425 -39.6245 -39.5387 PRESSURE: 497440 261.364 31.5673 84.1338 30.5611 53.5928 49.2833 43.3515 91.892 323.168 GPRESSURE: 497440 296.024 -0.984156 201.984 27.3104 105.812 41.985 17.791 33.3328 332.408 PRESSAVG: 497440 17.8956 13.6613 122.529 -6.03183 -39.0368 158.818 16.299 243.068 -11.7204 GPRESSAVG: 497440 14.9071 15.3968 122.505 -9.15893 -34.4521 163.104 15.6952 240.952 -12.5386 TIMING: 497440 CPU: 1504.24, 0.00291662/step Wall: 1504.24, 0.00291661/step, 0.00207404 hours remaining, 208.281250 MB of memory in use. ENERGY: 497440 726.2094 2075.6490 1958.5866 111.8627 -206159.4449 18015.3684 108.9012 0.0000 34198.2865 -148964.5811 298.6621 -183162.8676 -148868.3527 298.5598 212.7080 244.7479 556134.0621 -10.9539 -10.6945 PRESSURE: 497480 -20.9237 -55.6929 115.862 -50.1835 177.249 100.85 138.665 83.2576 -80.6735 GPRESSURE: 497480 72.7746 -3.05098 131.564 -28.7944 194.442 103.549 136.212 119.999 -95.5935 PRESSAVG: 497480 23.4218 -54.0873 129.782 -39.6838 123.041 52.5331 121.588 65.3237 -135.926 GPRESSAVG: 497480 28.5827 -51.6518 134.093 -45.0893 126.158 47.837 117.912 62.0439 -143.106 TIMING: 497480 CPU: 1504.35, 0.00289255/step Wall: 1504.35, 0.00289255/step, 0.00202478 hours remaining, 208.281250 MB of memory in use. ENERGY: 497480 730.0767 2060.2197 1981.7958 109.4509 -206242.1715 17737.8385 113.0857 0.0000 34531.6483 -148978.0559 301.5735 -183509.7043 -148880.7481 299.5011 25.2174 57.2077 556119.7661 3.5123 3.8781 PRESSURE: 497520 46.8586 -11.677 -112.908 -20.8825 72.925 26.6808 -76.0793 -103.771 12.6493 GPRESSURE: 497520 130.467 26.5177 -218.97 -9.94951 69.6254 46.3084 -22.2202 -118.657 20.7551 PRESSAVG: 497520 -40.1588 22.564 13.6903 21.797 70.6602 -26.335 59.4902 -95.3616 39.5808 GPRESSAVG: 497520 -34.5066 16.456 0.58317 30.5201 65.3872 -25.1491 67.0602 -83.8552 39.4385 TIMING: 497520 CPU: 1504.47, 0.00291632/step Wall: 1504.47, 0.00291632/step, 0.00200902 hours remaining, 208.281250 MB of memory in use. ENERGY: 497520 737.5731 2035.8328 1980.8940 119.6497 -206012.8365 17824.1982 118.4966 0.0000 34227.8005 -148968.3916 298.9199 -183196.1921 -148863.5314 299.0749 44.1443 73.6159 556321.2737 23.3608 23.4397 PRESSURE: 497560 127.356 109.63 -115.166 64.9738 -112.704 14.1378 -106.729 -160.42 94.7515 GPRESSURE: 497560 179.755 58.4752 -189.752 126.005 -70.7063 22.783 -52.004 -264.714 87.2728 PRESSAVG: 497560 5.97241 18.2668 -21.1718 -11.2718 24.2652 89.9464 -22.9215 -82.2563 -75.9431 GPRESSAVG: 497560 2.59543 26.551 -11.6542 -16.0516 24.4283 88.0613 -6.5661 -89.3929 -72.2974 TIMING: 497560 CPU: 1504.58, 0.00287578/step Wall: 1504.58, 0.00287578/step, 0.00194914 hours remaining, 208.281250 MB of memory in use. ENERGY: 497560 707.8724 2051.8884 1988.5800 122.0699 -205887.2120 17650.3652 117.2723 0.0000 34285.6894 -148963.4743 299.4255 -183249.1637 -148865.3274 299.2058 36.4680 65.4407 555303.4916 -15.2352 -15.0912 PRESSURE: 497600 -159.221 102.711 -118.381 75.7845 317.695 -77.4501 -144.708 -218.205 182.204 GPRESSURE: 497600 -128.026 103.657 -56.4446 -17.8187 355.454 -77.3217 -202.654 -180.619 222.207 PRESSAVG: 497600 -38.0223 136.785 -121.693 96.4751 128.28 91.9413 -118.228 -57.5673 65.4133 GPRESSAVG: 497600 -37.6377 120.335 -123.987 102.119 125.073 85.2198 -133.826 -59.4864 68.7344 TIMING: 497600 CPU: 1504.7, 0.00289344/step Wall: 1504.7, 0.00289344/step, 0.00192896 hours remaining, 208.281250 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: 497600 715.6052 2087.5579 1959.5215 108.5327 -206156.4795 17877.1860 116.6279 0.0000 34282.2220 -149009.2262 299.3952 -183291.4482 -148912.0129 298.6677 113.5594 149.8781 555255.1979 51.8904 52.0566 PRESSURE: 497640 -95.3699 12.2576 -59.5092 11.3172 -221.291 58.5288 -61.9807 -28.1735 40.642 GPRESSURE: 497640 -89.4816 14.34 -21.7907 -8.61579 -145.25 130.054 10.1785 -99.9926 50.9919 PRESSAVG: 497640 -15.747 99.9618 -30.7616 87.4216 -15.6369 75.1285 -56.8177 -52.8508 2.6815 GPRESSAVG: 497640 -18.1564 110.793 -25.6827 83.6699 -8.69523 84.6091 -54.9899 -44.1392 -1.45716 TIMING: 497640 CPU: 1504.82, 0.00289564/step Wall: 1504.82, 0.00289563/step, 0.00189825 hours remaining, 208.281250 MB of memory in use. ENERGY: 497640 725.6534 2104.8992 1984.3533 107.3482 -206075.3723 17698.1577 117.3679 0.0000 34324.9065 -149012.6861 299.7679 -183337.5926 -148923.1053 298.8147 -92.0065 -61.2466 555806.6424 -9.5675 -9.4363 PRESSURE: 497680 -248.975 -78.8024 -331.04 -55.2209 32.1252 52.9919 -198.156 129.499 9.14292 GPRESSURE: 497680 -192.261 -59.0712 -331.947 -67.5752 68.1314 55.3643 -155.921 90.4947 19.2976 PRESSAVG: 497680 -32.4776 18.7781 -243.685 35.9425 -18.4974 24.3225 -157.265 8.10642 71.8201 GPRESSAVG: 497680 -31.4389 13.0144 -253.194 41.1804 -22.1607 17.3126 -154.697 6.98902 74.6802 TIMING: 497680 CPU: 1504.93, 0.00295201/step Wall: 1504.93, 0.00295201/step, 0.00190241 hours remaining, 208.281250 MB of memory in use. ENERGY: 497680 757.5394 2063.9632 1993.3393 110.7925 -205926.5785 17798.0895 128.9843 0.0000 34061.7313 -149012.1389 297.4696 -183073.8702 -148916.4298 298.7347 -69.2357 -34.9441 556331.4688 6.9484 7.0269 PRESSURE: 497720 -310.598 141.922 -27.7206 121.693 -264.398 -82.1399 57.8501 91.0396 -9.96422 GPRESSURE: 497720 -290.22 119.009 27.955 116.161 -278.296 -88.3034 91.2443 123.725 85.2879 PRESSAVG: 497720 -29.4299 9.96241 -185.537 10.6571 -1.90838 11.6124 -88.2765 154.114 -3.76478 GPRESSAVG: 497720 -26.7951 6.58907 -173.994 13.6428 -5.62455 19.6733 -91.713 140.634 -1.50281 TIMING: 497720 CPU: 1505.05, 0.00293314/step Wall: 1505.05, 0.00293314/step, 0.00185765 hours remaining, 208.281250 MB of memory in use. ENERGY: 497720 761.4469 2062.4564 1987.2291 102.8157 -205720.9385 17518.9787 126.6212 0.0000 34175.1330 -148986.2574 298.4599 -183161.3904 -148896.1044 299.6885 -194.9865 -161.0760 556143.5494 -11.7010 -11.3075 PRESSURE: 497760 196.739 51.9574 -278.507 39.9176 204.599 -87.6079 -221.933 36.4762 202.564 GPRESSURE: 497760 255.339 52.5784 -313.037 61.6026 262.079 -98.3505 -243.254 35.2795 183.185 PRESSAVG: 497760 50.0938 -47.2298 -83.4381 -63.2231 -22.5864 -46.0456 -2.5027 114.448 38.0765 GPRESSAVG: 497760 53.7608 -34.5177 -91.9677 -70.4159 -16.9708 -56.2114 -1.71395 125.981 29.8175 TIMING: 497760 CPU: 1505.17, 0.00292409/step Wall: 1505.17, 0.00292409/step, 0.00181943 hours remaining, 208.281250 MB of memory in use. ENERGY: 497760 742.7811 2063.9801 1948.9291 105.4364 -206232.8939 18042.1315 118.2068 0.0000 34302.5007 -148908.9283 299.5723 -183211.4290 -148804.3466 299.3699 201.3006 233.5343 555624.4054 21.8613 22.2025 PRESSURE: 497800 -78.1322 -158.572 -18.1639 -145.699 -213.289 76.749 56.6678 110.352 -23.597 GPRESSURE: 497800 -8.7042 -104.825 -9.12185 -73.9104 -218.371 79.8635 87.1661 90.5006 9.77175 PRESSAVG: 497800 -21.8692 -89.1649 -118.568 -86.6568 31.7344 -92.9679 -57.0783 -22.0802 24.3996 GPRESSAVG: 497800 -24.3059 -95.1984 -123.424 -86.7472 24.0696 -91.5538 -53.9325 -27.2045 35.8448 TIMING: 497800 CPU: 1505.29, 0.00293871/step Wall: 1505.29, 0.00293871/step, 0.00179588 hours remaining, 208.281250 MB of memory in use. ENERGY: 497800 707.4319 2148.2185 1978.4172 121.3669 -205678.7327 17526.9209 108.3328 0.0000 34178.9795 -148909.0650 298.4935 -183088.0444 -148811.4534 299.5541 -105.0061 -72.4346 556060.5545 11.4216 11.8695 PRESSURE: 497840 -150.519 70.219 -73.7066 100.973 -98.6712 -88.4342 -54.2015 -80.9725 146.615 GPRESSURE: 497840 -104.091 19.5614 -57.202 63.058 -44.9913 -115.411 -28.6341 -87.7636 131.097 PRESSAVG: 497840 59.6607 -4.81831 -90.2789 11.4074 -69.5011 40.1155 -40.4791 43.1214 7.70647 GPRESSAVG: 497840 59.2006 1.81878 -90.5072 10.1394 -64.1015 42.0713 -39.2582 45.1737 3.2082 TIMING: 497840 CPU: 1505.4, 0.00292202/step Wall: 1505.4, 0.00292202/step, 0.00175321 hours remaining, 208.281250 MB of memory in use. ENERGY: 497840 704.2077 2115.6782 1977.9319 115.9222 -205976.1455 17715.1404 102.5674 0.0000 34386.8759 -148857.8219 300.3091 -183244.6977 -148760.2648 299.1220 -34.1916 -5.9951 556269.9687 -0.7113 -0.5642 PRESSURE: 497880 24.1266 -142.4 -36.5978 -81.3437 -53.5056 -213.411 -16.2107 -107.183 242.508 GPRESSURE: 497880 47.3343 -66.2294 -89.1591 -73.0638 -50.1695 -204.639 -31.5061 -50.8609 312.19 PRESSAVG: 497880 -30.4696 -156.875 -75.8771 -103.007 25.7163 -68.0467 -51.0335 2.35322 -147.471 GPRESSAVG: 497880 -33.0265 -151.28 -65.4841 -104.136 26.7486 -74.0349 -58.7133 9.16533 -144.894 TIMING: 497880 CPU: 1505.52, 0.00292151/step Wall: 1505.52, 0.00292151/step, 0.00172044 hours remaining, 208.281250 MB of memory in use. ENERGY: 497880 728.5319 2083.1996 1965.8406 117.8510 -206104.8588 17798.2088 105.3981 0.0000 34425.2524 -148880.5764 300.6443 -183305.8288 -148780.3613 299.5859 71.0431 103.1182 555662.8832 -50.7415 -50.3906 PRESSURE: 497920 287.606 44.9796 -220.364 137.857 4.85318 -167.275 -207.953 -70.3852 225.394 GPRESSURE: 497920 320.765 49.5037 -125.863 205.378 77.4615 -186.351 -248.283 -29.2851 229.682 PRESSAVG: 497920 56.0532 -63.8462 -73.6855 12.365 -93.4167 -150.202 -70.0065 -41.015 50.5642 GPRESSAVG: 497920 58.5295 -76.209 -68.3749 14.9114 -93.0836 -145.297 -72.2508 -52.6914 48.8811 TIMING: 497920 CPU: 1505.64, 0.00288835/step Wall: 1505.64, 0.00288835/step, 0.00166883 hours remaining, 208.281250 MB of memory in use. ENERGY: 497920 767.2865 2064.5257 1956.2940 115.3754 -206296.5801 18110.8831 102.1230 0.0000 34327.6719 -148852.4204 299.7921 -183180.0923 -148755.8639 299.3843 172.6178 209.3029 555108.5316 4.4003 4.7757 PRESSURE: 497960 -141.284 -4.05704 85.6618 49.8735 73.549 -171.429 150.45 -165.798 -131.938 GPRESSURE: 497960 -10.3452 28.3726 99.8953 25.6004 34.4309 -169.747 60.49 -180.144 -123.274 PRESSAVG: 497960 87.9316 2.77813 -29.114 85.35 -2.91481 -167.63 28.6543 -113.932 -59.2882 GPRESSAVG: 497960 86.6908 2.20919 -46.3329 83.8253 -2.35145 -158.05 42.4367 -113.232 -59.3712 TIMING: 497960 CPU: 1505.75, 0.00290583/step Wall: 1505.75, 0.00290583/step, 0.00164664 hours remaining, 208.281250 MB of memory in use. ENERGY: 497960 735.2489 2073.0301 1964.4997 111.5435 -205868.7405 17556.5864 113.5312 0.0000 34388.8585 -148925.4421 300.3265 -183314.3006 -148822.0420 300.1242 -66.5577 -33.0627 555350.2671 8.5762 8.3227 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 498000 WRITING COORDINATES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 498000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 498000 31.6931 146.973 48.6234 154.174 70.398 -157.603 38.4345 -155.364 37.1218 GPRESSURE: 498000 49.9119 269.641 -3.78851 34.9064 133.118 -180.896 44.7049 -203.115 62.8141 PRESSAVG: 498000 24.6236 67.6661 -2.34553 92.8729 11.7889 -134.877 19.1887 -130.751 -32.2756 GPRESSAVG: 498000 23.4515 65.6589 8.63012 94.7636 12.9358 -144.224 9.48181 -127.511 -31.5636 TIMING: 498000 CPU: 1505.92, 0.00430531/step Wall: 1505.92, 0.00430531/step, 0.00239184 hours remaining, 208.281250 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: 498000 706.0972 2078.3817 1983.0407 128.9563 -205896.8851 17682.4763 114.9246 0.0000 34221.5312 -148981.4772 298.8651 -183203.0084 -148883.6345 298.7920 46.4043 81.9479 555244.5564 1.3790 1.6079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 498000 PRESSURE: 498040 -105.067 109.276 3.32473 122.661 -359.011 -119.253 -9.87888 -138.12 -284.549 GPRESSURE: 498040 -79.1695 158.543 34.772 82.1379 -313.473 -74.791 -4.18508 -107.561 -270.001 PRESSAVG: 498040 23.7307 121.338 -61.0476 129.714 83.5016 -71.4395 -66.5208 -84.3209 -44.2685 GPRESSAVG: 498040 20.4101 124.16 -65.2539 129.581 87.029 -65.7631 -62.8584 -88.2931 -44.6517 TIMING: 498040 CPU: 1506.04, 0.00299565/step Wall: 1506.04, 0.00299565/step, 0.00163097 hours remaining, 208.281250 MB of memory in use. ENERGY: 498040 761.5227 2066.0095 1974.5658 103.1913 -205548.5699 17340.5340 111.7831 0.0000 34226.2974 -148964.6662 298.9068 -183190.9636 -148868.9256 299.2257 -249.5424 -220.8812 556460.4697 20.9879 20.9291 PRESSURE: 498080 -154.105 -97.1556 272.702 -134.212 -118.535 15.0981 189.439 -18.3488 -36.8342 GPRESSURE: 498080 -160.243 -146.296 257.586 -83.6327 -84.2747 -43.3362 224.391 19.8567 21.3249 PRESSAVG: 498080 74.4025 66.7558 60.6571 63.8595 -37.1283 -34.0641 17.304 -65.4008 -10.7498 GPRESSAVG: 498080 76.3007 68.8275 55.479 68.4549 -40.2234 -32.6721 19.9091 -61.2376 -9.64856 TIMING: 498080 CPU: 1506.16, 0.00291579/step Wall: 1506.16, 0.00291579/step, 0.00155509 hours remaining, 208.281250 MB of memory in use. ENERGY: 498080 753.0970 2079.2348 1966.2967 110.6628 -205719.2550 17664.3080 109.4619 0.0000 34140.2360 -148895.9576 298.1552 -183036.1937 -148799.9402 298.8178 -103.1581 -74.3976 555962.4530 8.8415 8.8096 PRESSURE: 498120 -113.291 -131.94 6.92506 -128.959 -94.646 194.787 -70.6709 208.522 116.025 GPRESSURE: 498120 -69.2007 -106.227 25.2597 -91.7557 -79.2985 239.024 -118.005 244.552 142.084 PRESSAVG: 498120 81.6791 1.51864 36.7255 -24.383 -126.071 126.021 -42.6863 123.917 -18.645 GPRESSAVG: 498120 83.053 11.418 43.6233 -37.6707 -125.513 120.136 -50.1444 126.638 -20.1107 TIMING: 498120 CPU: 1506.28, 0.00289029/step Wall: 1506.28, 0.00289029/step, 0.00150938 hours remaining, 208.281250 MB of memory in use. ENERGY: 498120 745.0333 2047.3872 1982.0938 99.9797 -205667.7569 17522.9143 112.5906 0.0000 34263.2841 -148894.4740 299.2298 -183157.7581 -148798.7162 298.3739 -30.6374 -2.1384 556040.1103 -21.0125 -20.8571 PRESSURE: 498160 -116.047 -0.0709361 240.422 -51.1794 -96.8536 165.358 157.274 240.849 -39.6425 GPRESSURE: 498160 -68.3312 23.604 228.065 17.892 -84.6257 113.275 155.99 242.274 4.0843 PRESSAVG: 498160 -13.3657 -47.026 99.5311 -68.6152 79.6956 130.442 6.4993 164.826 -74.5615 GPRESSAVG: 498160 -13.4787 -63.3677 102.424 -60.4318 76.4246 136.98 11.9601 159.764 -71.0693 TIMING: 498160 CPU: 1506.39, 0.00293675/step Wall: 1506.39, 0.00293675/step, 0.001501 hours remaining, 208.281250 MB of memory in use. ENERGY: 498160 746.6727 2059.0437 1973.1787 123.7141 -205538.6532 17458.1108 111.2526 0.0000 34185.7632 -148880.9175 298.5528 -183066.6807 -148783.5823 299.2376 -84.1812 -49.6242 556116.6918 -2.7438 -2.7078 PRESSURE: 498200 154.335 98.7553 237.743 93.2394 185.523 6.01086 183.765 61.2379 4.17143 GPRESSURE: 498200 216.409 62.3707 243.396 112.384 192.12 -11.477 198.58 91.8446 34.4132 PRESSAVG: 498200 43.3792 83.3411 181.353 44.7326 34.401 37.5185 104.504 116.207 -78.8209 GPRESSAVG: 498200 45.4044 84.111 191.681 45.7882 37.9307 32.8747 102.478 118.574 -83.4725 TIMING: 498200 CPU: 1506.51, 0.00289053/step Wall: 1506.51, 0.00289053/step, 0.00144527 hours remaining, 208.281250 MB of memory in use. ENERGY: 498200 709.6206 2086.8226 1971.2537 116.3123 -206026.4389 17795.8826 114.4302 0.0000 34321.6199 -148910.4969 299.7392 -183232.1168 -148819.9829 299.5239 114.6767 147.6474 555155.3303 -0.3469 -0.0458 PRESSURE: 498240 0.377836 -14.4992 135 46.7142 -312.054 114.139 103.174 86.9198 -298.259 GPRESSURE: 498240 -13.6831 4.99774 62.37 2.80953 -244.482 43.7267 44.7641 33.0037 -251.625 PRESSAVG: 498240 124.597 -15.4531 97.0144 18.7447 56.6353 79.0929 65.995 97.4405 -21.4238 GPRESSAVG: 498240 118.27 -16.155 88.3998 20.2405 59.6498 70.464 57.7686 99.6931 -18.6047 TIMING: 498240 CPU: 1506.63, 0.00290901/step Wall: 1506.63, 0.00290901/step, 0.00142218 hours remaining, 208.281250 MB of memory in use. ENERGY: 498240 711.5262 2103.2731 1958.5113 114.4655 -205583.1727 17464.4973 107.8606 0.0000 34222.3199 -148900.7188 298.8720 -183123.0387 -148805.7562 300.4364 -203.3118 -169.9299 556258.7074 53.2694 53.1051 PRESSURE: 498280 -3.5369 -175.898 210.02 -66.211 -162.561 37.2687 107.474 -68.9271 182.824 GPRESSURE: 498280 -14.3964 -53.3045 154.343 -72.5472 -82.4005 98.612 218.405 -108.535 216.585 PRESSAVG: 498280 37.8663 -119.758 135.396 -30.3403 -173.434 89.4555 70.0161 20.3583 4.96259 GPRESSAVG: 498280 41.2526 -104.676 122.727 -34.5626 -177.899 93.0948 75.9655 19.082 3.47486 TIMING: 498280 CPU: 1506.74, 0.00291743/step Wall: 1506.74, 0.00291743/step, 0.00139388 hours remaining, 208.281250 MB of memory in use. ENERGY: 498280 717.1254 2093.4761 1972.9409 124.9120 -206011.4793 17662.3007 112.4972 0.0000 34412.4007 -148915.8262 300.5321 -183328.2269 -148818.8019 299.1021 5.5754 39.9294 555059.4650 -43.5351 -44.3904 PRESSURE: 498320 72.1008 50.958 28.5327 114.049 89.2667 -70.8327 -72.5533 -177.046 265.246 GPRESSURE: 498320 143.509 87.7473 49.1793 134.779 83.4808 -64.6125 -73.4519 -217.759 298.743 PRESSAVG: 498320 33.7137 -14.1927 140.349 65.5533 -75.4784 -67.9728 39.1832 -176.533 123.999 GPRESSAVG: 498320 31.7136 -25.6307 154.272 60.7447 -74.3749 -66.6329 30.6847 -178.186 123.74 TIMING: 498320 CPU: 1506.86, 0.00290526/step Wall: 1506.86, 0.00290526/step, 0.00135579 hours remaining, 208.281250 MB of memory in use. ENERGY: 498320 720.4138 2079.8539 1967.7948 121.2371 -206205.3961 17782.1182 116.1522 0.0000 34396.0763 -149021.7498 300.3895 -183417.8261 -148923.2939 300.0740 142.2044 175.2443 555755.4001 27.4115 27.0263 PRESSURE: 498360 -97.9982 -35.9956 -100.903 -0.430994 -277.461 112.947 -31.1783 148.303 -257.279 GPRESSURE: 498360 -38.8868 -191.138 -154.203 44.1928 -204.597 131.196 32.3338 156.888 -276.164 PRESSAVG: 498360 132.067 -70.6147 95.5124 -12.6714 -114.683 -4.11492 86.6762 -38.1324 2.1467 GPRESSAVG: 498360 131.304 -66.5717 89.6518 -15.1234 -112.367 1.92831 95.755 -39.66 0.228309 TIMING: 498360 CPU: 1506.97, 0.00288932/step Wall: 1506.97, 0.00288931/step, 0.00131624 hours remaining, 208.281250 MB of memory in use. ENERGY: 498360 720.9539 2079.1326 1987.1307 99.7594 -205509.0478 17335.5455 122.5170 0.0000 34084.3338 -149079.6749 297.6670 -183164.0088 -148984.4300 299.2257 -210.9126 -173.2162 557185.4337 6.5101 6.3886 PRESSURE: 498400 106.983 -122.746 -98.1941 -64.4437 25.2944 -112.532 11.6983 -65.3582 -78.7237 GPRESSURE: 498400 111.558 -85.8177 -36.494 -17.1713 75.3618 -71.804 -51.5272 -65.0766 -19.146 PRESSAVG: 498400 135.459 -26.5841 -64.4948 16.9925 -96.5406 27.9117 21.8119 67.6363 -75.3218 GPRESSAVG: 498400 140.734 -22.1148 -68.2794 15.343 -102.748 30.1135 21.0781 62.7014 -74.0567 TIMING: 498400 CPU: 1507.09, 0.00293633/step Wall: 1507.09, 0.00293633/step, 0.00130504 hours remaining, 208.281250 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: 498400 671.8196 2047.4036 1987.8620 109.2494 -205860.5273 17658.6246 117.1433 0.0000 34195.1639 -149073.2608 298.6349 -183268.4248 -148984.5462 299.3225 17.8512 55.9247 556321.3709 -12.1345 -12.0237 PRESSURE: 498440 -22.5961 27.1985 -109.197 39.3536 -142.811 -110.489 31.6243 -31.603 -31.9496 GPRESSURE: 498440 31.943 -40.3142 -125.128 86.5822 -113.87 -168.337 76.1115 -57.1332 -20.4489 PRESSAVG: 498440 97.5142 -51.5027 -98.5327 -17.1941 108.864 -1.28003 38.7136 61.9473 -53.0676 GPRESSAVG: 498440 99.3757 -53.6277 -88.9196 -12.7924 112.523 -13.4706 34.2459 64.9224 -57.0543 TIMING: 498440 CPU: 1507.21, 0.00294217/step Wall: 1507.21, 0.00294217/step, 0.00127494 hours remaining, 208.281250 MB of memory in use. ENERGY: 498440 709.4032 2083.1271 1982.1053 105.7820 -206214.7043 17759.0630 118.5862 0.0000 34333.4382 -149123.1993 299.8425 -183456.6375 -149018.1085 299.9167 -65.7857 -34.1253 556584.3167 51.1036 51.6148 PRESSURE: 498480 -52.9762 108.028 77.8684 30.4542 -181.549 -11.525 160.281 182.151 -306.681 GPRESSURE: 498480 -73.4425 114.248 97.2771 -4.67478 -150.83 -66.8029 146.026 192.316 -242.437 PRESSAVG: 498480 -66.899 -52.0989 -67.9882 -78.577 -13.8982 -245.876 42.446 -119.686 -45.9869 GPRESSAVG: 498480 -70.5526 -52.5379 -69.9132 -72.1096 -15.2241 -243.812 49.0083 -115.381 -41.9455 TIMING: 498480 CPU: 1507.32, 0.00289578/step Wall: 1507.32, 0.00289578/step, 0.00122266 hours remaining, 208.281250 MB of memory in use. ENERGY: 498480 671.2641 2141.2279 1984.9371 117.7747 -205735.4656 17483.1465 119.2743 0.0000 34205.7179 -149012.1229 298.7270 -183217.8409 -148910.0756 298.6262 -180.4019 -155.5700 557882.6682 -42.2614 -42.5741 PRESSURE: 498520 48.0701 -38.086 -304.545 -138.956 -74.8586 -339.234 -222.948 -79.6029 -74.6571 GPRESSURE: 498520 29.0496 -37.971 -312.938 -116.684 -7.68625 -302.017 -183.418 -30.1635 -26.4291 PRESSAVG: 498520 29.2508 22.2509 -59.3278 -73.975 -25.4865 -161.716 19.322 80.442 -73.7073 GPRESSAVG: 498520 28.5535 26.3128 -66.9925 -75.17 -24.4764 -148.706 14.0801 83.2453 -73.7543 TIMING: 498520 CPU: 1507.44, 0.00295181/step Wall: 1507.44, 0.00295181/step, 0.00121352 hours remaining, 208.281250 MB of memory in use. ENERGY: 498520 725.8747 2102.4653 1999.0740 107.0991 -205682.0998 17626.4729 119.9364 0.0000 34128.4931 -148872.6845 298.0526 -183001.1776 -148778.1994 299.6560 -33.8152 -1.6886 558495.1052 -23.3143 -23.2257 PRESSURE: 498560 1.51018 116.619 -38.699 22.9849 112.234 -180.817 -14.6113 23.8989 146.035 GPRESSURE: 498560 54.959 141.162 -40.1664 78.7577 97.817 -229.522 11.3974 47.1044 199.007 PRESSAVG: 498560 -29.6929 96.4732 -116.416 -3.8369 -57.0193 -179.285 -43.9737 48.1857 111.03 GPRESSAVG: 498560 -25.9238 87.8401 -112.802 -2.78985 -60.612 -180.596 -45.967 34.809 110.369 TIMING: 498560 CPU: 1507.56, 0.00292877/step Wall: 1507.56, 0.00292877/step, 0.00117151 hours remaining, 208.281250 MB of memory in use. ENERGY: 498560 728.9166 2051.4407 1991.8121 125.5368 -205984.2886 17911.9840 118.5941 0.0000 34249.0017 -148807.0027 299.1051 -183056.0044 -148715.9482 299.1079 86.5932 117.2609 558502.5920 8.1061 7.9445 PRESSURE: 498600 43.8799 197.261 11.0858 116.886 -222.307 -73.6339 39.5993 -1.51453 63.1182 GPRESSURE: 498600 55.033 194.077 -23.5678 145.483 -138.397 -9.96828 33.7332 2.82112 68.5584 PRESSAVG: 498600 11.8516 52.4994 -72.0743 -35.1072 -124.874 -200.51 -55.0248 -44.3584 67.2441 GPRESSAVG: 498600 4.00759 53.0494 -78.2366 -37.8342 -118.064 -199.589 -45.0755 -34.8742 67.8362 TIMING: 498600 CPU: 1507.68, 0.00292306/step Wall: 1507.68, 0.00292306/step, 0.00113675 hours remaining, 208.425781 MB of memory in use. ENERGY: 498600 729.9255 2043.6073 1953.9911 112.2288 -205541.1234 17628.2674 111.6367 0.0000 34122.4332 -148839.0335 297.9997 -182961.4667 -148738.5861 299.2579 -38.4364 -4.9352 558553.8275 -15.2593 -15.4068 PRESSURE: 498640 -44.2593 33.5067 4.83947 41.7938 -169.794 21.0792 138.314 -74.8079 -62.1121 GPRESSURE: 498640 43.9995 46.5213 72.6881 36.4282 -142.933 21.0743 58.4013 -36.4143 -89.4783 PRESSAVG: 498640 105.999 125.517 -108.456 94.808 -44.2201 18.8817 -39.4734 -13.1973 -41.9016 GPRESSAVG: 498640 102.07 119.466 -93.7692 96.5826 -42.8309 10.2177 -46.3488 -8.05009 -38.6635 TIMING: 498640 CPU: 1507.79, 0.00290779/step Wall: 1507.79, 0.00290779/step, 0.0010985 hours remaining, 208.425781 MB of memory in use. ENERGY: 498640 752.4140 2037.3563 1954.9546 124.4967 -205627.2894 17583.2748 111.5608 0.0000 34177.8903 -148885.3419 298.4840 -183063.2323 -148788.2903 298.7078 -92.0551 -62.8041 559085.5057 6.6259 6.8586 PRESSURE: 498680 406.882 -44.6017 30.7548 35.0755 16.546 50.6081 152.761 -130.195 320.887 GPRESSURE: 498680 441.337 -70.7649 43.8955 121.798 57.4712 114.911 95.7079 19.153 354.381 PRESSAVG: 498680 23.8213 -8.28143 -54.8369 33.1295 -77.5079 32.925 86.7936 -93.5555 -10.211 GPRESSAVG: 498680 29.5341 8.46891 -59.1684 33.2721 -81.1059 28.9054 79.3954 -91.7281 -12.727 TIMING: 498680 CPU: 1507.91, 0.00290504/step Wall: 1507.91, 0.00290504/step, 0.00106518 hours remaining, 208.425781 MB of memory in use. ENERGY: 498680 744.7829 2052.7819 1965.4400 115.0678 -206242.0919 18069.8869 105.0386 0.0000 34373.8145 -148815.2793 300.1951 -183189.0939 -148718.1243 298.3114 248.1050 284.3963 557704.4536 -21.2992 -21.4329 PRESSURE: 498720 -84.1878 -60.7411 -113.851 90.4577 -256.398 3.49674 -147.867 -205.649 108.78 GPRESSURE: 498720 -25.5302 -45.6946 -121.8 55.0581 -246.261 -23.0757 -166.724 -147.244 142.27 PRESSAVG: 498720 4.00689 -54.4529 -130.236 62.6895 -87.6404 95.5142 -74.606 -113.115 136.892 GPRESSAVG: 498720 6.74422 -65.0453 -132.552 59.919 -87.4478 101.652 -71.3 -121.058 133.491 TIMING: 498720 CPU: 1508.03, 0.00290111/step Wall: 1508.03, 0.00290111/step, 0.00103151 hours remaining, 208.425781 MB of memory in use. ENERGY: 498720 715.1057 2085.0305 1963.0828 126.4652 -205667.5671 17615.6437 113.4520 0.0000 34346.1825 -148702.6048 299.9538 -183048.7873 -148611.4578 300.0476 -77.2686 -43.1736 558072.4271 17.7529 17.5958 PRESSURE: 498760 -236.09 -232.915 149.964 -89.0679 -35.6363 -0.400606 -2.98226 -103.299 -281.052 GPRESSURE: 498760 -171.73 -264.251 48.5196 42.3578 -23.9316 -6.47003 -27.3298 -64.4072 -257.231 PRESSAVG: 498760 -8.67534 -110.724 52.2953 44.9945 42.606 76.8776 -51.8488 -102.311 41.9478 GPRESSAVG: 498760 -12.9974 -111.738 45.9747 52.6237 42.5071 73.4473 -46.687 -99.1197 46.0704 TIMING: 498760 CPU: 1508.14, 0.00293526/step Wall: 1508.14, 0.00293526/step, 0.00101104 hours remaining, 208.425781 MB of memory in use. ENERGY: 498760 724.3788 2124.6349 1970.1263 112.6961 -205860.1326 17766.5710 112.5518 0.0000 34336.1474 -148713.0263 299.8661 -183049.1737 -148611.9929 300.9896 -184.2593 -150.9639 559325.0162 25.2928 25.1934 PRESSURE: 498800 -204.11 -139.205 123.606 -58.572 -69.5385 -107.203 -7.45965 -64.0374 127.563 GPRESSURE: 498800 -146.825 -133.115 180.613 -65.9756 -11.3358 -122.987 -36.3698 -38.2308 113.204 PRESSAVG: 498800 -112.319 -161.165 206.484 -45.4542 34.671 -105.668 52.2703 -117.752 -67.6649 GPRESSAVG: 498800 -106.571 -149.683 207.108 -49.6509 32.577 -99.5284 52.0508 -123.399 -71.7189 TIMING: 498800 CPU: 1508.26, 0.00293925/step Wall: 1508.26, 0.00293925/step, 0.00097975 hours remaining, 208.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 498800 728.3712 2056.0457 1971.2540 116.5865 -205772.5517 17786.3245 123.1108 0.0000 34321.5515 -148669.3076 299.7386 -182990.8591 -148574.5661 299.8384 -48.6950 -14.9856 558398.1382 -48.4375 -48.5711 PRESSURE: 498840 -347.965 -100.62 184.926 -116.765 109.55 -84.0249 156.875 -17.7088 -72.4774 GPRESSURE: 498840 -323.487 -111.815 198.874 -105.778 135.258 -142.379 92.8904 39.6677 -20.3529 PRESSAVG: 498840 -165.311 -45.0056 162.421 -17.9804 48.5655 -89.1712 77.5576 -31.0374 131.631 GPRESSAVG: 498840 -168.668 -55.554 168.668 -17.3113 50.5912 -91.2442 68.5218 -29.0135 132.923 TIMING: 498840 CPU: 1508.38, 0.00293267/step Wall: 1508.38, 0.00293266/step, 0.000944969 hours remaining, 208.425781 MB of memory in use. ENERGY: 498840 743.0944 2068.7436 1992.2934 111.8864 -205776.9574 17841.6503 128.3165 0.0000 34213.6351 -148677.3376 298.7962 -182890.9727 -148581.7425 300.2921 -103.6308 -69.5275 559230.7006 4.9619 4.9488 PRESSURE: 498880 -195.985 200.565 -319.44 183.801 -255.374 -98.8955 -151.759 -70.0644 50.8337 GPRESSURE: 498880 -154.395 257.065 -282.184 154.027 -208.34 -41.3625 -159.801 -58.6643 58.5833 PRESSAVG: 498880 -159.448 1.26509 -98.801 -16.3825 -135.758 -79.265 -31.947 -22.0966 185.235 GPRESSAVG: 498880 -160.095 8.30813 -98.0652 -20.037 -137.191 -73.7507 -24.873 -16.6551 187.119 TIMING: 498880 CPU: 1508.49, 0.00290918/step Wall: 1508.49, 0.00290918/step, 0.000905078 hours remaining, 208.425781 MB of memory in use. ENERGY: 498880 764.0696 2043.4075 1987.3884 119.5267 -205927.4931 17847.8938 115.6844 0.0000 34355.5956 -148693.9271 300.0360 -183049.5227 -148601.4823 299.7264 -133.5082 -101.3838 559017.7690 -36.6573 -36.7226 PRESSURE: 498920 84.8826 30.7397 -212.709 -12.7706 -28.6121 -58.515 24.9625 -128.259 -289.277 GPRESSURE: 498920 116.13 -3.90914 -151.99 66.0696 -27.122 -47.9774 81.2764 -142.327 -224.512 PRESSAVG: 498920 -69.012 136.853 -225.207 102.596 -33.4952 -42.9138 -4.53889 -80.5492 115.919 GPRESSAVG: 498920 -67.6545 136.186 -228.925 101.908 -32.0684 -49.183 1.20836 -83.8687 112.615 TIMING: 498920 CPU: 1508.61, 0.0029492/step Wall: 1508.61, 0.0029492/step, 0.00088476 hours remaining, 208.425781 MB of memory in use. ENERGY: 498920 718.2951 2075.3943 1968.7558 104.3157 -206127.5942 17853.5453 106.8353 0.0000 34510.6490 -148789.8039 301.3901 -183300.4528 -148695.1521 299.4072 -77.6688 -45.1679 559074.8733 4.4707 4.2972 PRESSURE: 498960 29.9455 50.9904 -4.65652 9.90937 176.146 222.112 155.113 47.234 184.88 GPRESSURE: 498960 -6.06466 68.7063 94.3426 -36.0479 298.391 371.305 89.0962 -29.242 204.326 PRESSAVG: 498960 -86.3838 27.0494 -195.329 -21.2924 -3.70582 60.6268 -8.67281 -51.2911 3.78351 GPRESSAVG: 498960 -85.3331 23.4183 -199.864 -19.4844 -7.32862 64.3374 -12.3633 -52.385 7.14454 TIMING: 498960 CPU: 1508.73, 0.00287092/step Wall: 1508.73, 0.00287092/step, 0.000829377 hours remaining, 208.425781 MB of memory in use. ENERGY: 498960 704.2797 2093.2278 1978.3792 127.8996 -206250.5474 18033.5158 104.4306 0.0000 34410.2627 -148798.5519 300.5134 -183208.8146 -148698.0142 299.3632 130.3239 165.5506 558151.5356 -28.7687 -28.5057 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 499000 WRITING COORDINATES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART COORDINATES PRESSURE: 499000 1.47017 162.593 -73.5791 151.281 -111.742 42.4744 -53.372 -27.8706 127.52 GPRESSURE: 499000 3.81988 126.444 -78.0119 117.352 -50.0349 21.4578 -175.259 -8.44713 157.879 PRESSAVG: 499000 -44.8708 106.167 -161.682 91.3913 88.1469 199.905 -59.7662 48.76 6.47451 GPRESSAVG: 499000 -50.8753 107.501 -165.512 87.5882 96.1454 186.47 -55.9718 49.749 3.73656 TIMING: 499000 CPU: 1508.85, 0.00319729/step Wall: 1508.85, 0.00319728/step, 0.000888135 hours remaining, 208.425781 MB of memory in use. ENERGY: 499000 726.1435 2073.9841 1991.9905 106.8261 -206154.8019 17911.2186 116.7822 0.0000 34394.9287 -148832.9282 300.3795 -183227.8569 -148729.7957 299.7608 5.7493 37.2212 557757.0847 16.5835 16.3356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 499000 WRITING VELOCITIES TO RESTART FILE AT STEP 499000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 499040 51.2183 -65.9873 122.198 -85.378 -19.7338 78.6679 68.1101 130.814 -125.052 GPRESSURE: 499040 48.1794 -72.6604 92.5733 -168.465 10.5208 127.303 -27.1866 91.0488 -64.3785 PRESSAVG: 499040 77.2203 -13.7747 -24.6072 -25.9377 30.021 149.986 -53.1139 153.535 -125.932 GPRESSAVG: 499040 81.2341 -17.609 -29.983 -17.6193 20.1095 163.356 -50.5337 156.157 -119.905 TIMING: 499040 CPU: 1508.98, 0.0031294/step Wall: 1508.98, 0.0031294/step, 0.000834506 hours remaining, 208.425781 MB of memory in use. ENERGY: 499040 744.7542 2092.0574 1971.5474 120.5307 -206039.1116 17688.9496 108.8137 0.0000 34471.3903 -148841.0684 301.0472 -183312.4586 -148746.2705 300.6088 -31.1890 -1.8928 557458.7111 -6.2302 -6.1870 PRESSURE: 499080 -46.2257 -73.5825 43.9347 -65.7142 138.999 -100.863 36.0325 33.2813 -164.377 GPRESSURE: 499080 -23.0695 -71.6309 37.0467 -17.6371 185.193 -165.669 38.9664 64.423 -135.1 PRESSAVG: 499080 -39.7993 -43.5575 -14.4404 -61.4385 97.5111 23.5889 -44.8104 113.45 -78.846 GPRESSAVG: 499080 -35.1419 -45.3247 -4.09733 -66.2506 98.1878 24.2759 -41.6892 109.059 -84.3325 TIMING: 499080 CPU: 1509.1, 0.00295201/step Wall: 1509.1, 0.00295201/step, 0.000754403 hours remaining, 208.425781 MB of memory in use. ENERGY: 499080 698.6173 2073.5375 1961.0981 119.3100 -205903.8082 17676.5248 105.7451 0.0000 34415.3871 -148853.5882 300.5581 -183268.9754 -148760.8318 300.4840 -23.8680 9.0080 557738.5188 -7.0447 -7.0955 PRESSURE: 499120 4.0134 -58.3857 72.9067 -40.98 35.6207 -55.6403 -39.6925 208.569 -32.5455 GPRESSURE: 499120 19.242 -91.3367 32.544 -26.4179 117.675 -109.546 17.5582 185.348 -26.017 PRESSAVG: 499120 22.6956 -64.9501 115.83 -42.1492 38.0524 -88.1141 56.872 117.449 -76.3932 GPRESSAVG: 499120 20.4647 -57.085 123.411 -43.2659 38.7988 -93.7687 49.6528 117.01 -75.346 TIMING: 499120 CPU: 1509.22, 0.00295422/step Wall: 1509.22, 0.00295422/step, 0.000722142 hours remaining, 208.425781 MB of memory in use. ENERGY: 499120 722.7553 2097.8714 1967.0975 126.0332 -206437.5196 18021.3160 123.4737 0.0000 34595.7823 -148783.1903 302.1336 -183378.9725 -148682.9983 300.4397 2.3629 36.9668 557162.9436 -5.2151 -5.3608 PRESSURE: 499160 -62.7836 59.5469 149.763 45.3834 -93.815 -158.685 81.2844 88.3849 -21.8965 GPRESSURE: 499160 -66.5924 107.157 182.232 -9.66046 4.33412 -107.431 84.9305 189.238 -19.5579 PRESSAVG: 499160 -69.364 -21.0215 -64.584 -12.1514 -50.0162 -165.841 -161.933 102.738 115.362 GPRESSAVG: 499160 -67.0738 -26.2486 -79.3911 -8.70108 -46.7021 -172.059 -159.354 103.997 110.397 TIMING: 499160 CPU: 1509.33, 0.00293613/step Wall: 1509.33, 0.00293613/step, 0.000685098 hours remaining, 208.425781 MB of memory in use. ENERGY: 499160 724.8972 2062.7300 2001.0184 116.5992 -206153.3073 17877.6374 117.7741 0.0000 34444.9397 -148807.7112 300.8162 -183252.6509 -148710.6646 300.1847 -59.4983 -27.2720 557910.8055 -1.3393 -1.1262 PRESSURE: 499200 70.7865 -117.331 -240.253 -114.435 132.447 -27.4851 -157.098 125.959 285.494 GPRESSURE: 499200 97.1011 -160.713 -258.956 -101.53 183.592 -67.0414 -132.228 87.7883 314.009 PRESSAVG: 499200 -18.3271 33.8001 9.25566 25.7036 -21.8508 -60.599 14.2084 152.69 3.83292 GPRESSAVG: 499200 -24.3948 37.1399 14.8859 22.953 -24.9231 -55.4654 14.8765 149.557 12.2568 TIMING: 499200 CPU: 1509.45, 0.00290551/step Wall: 1509.45, 0.00290551/step, 0.000645669 hours remaining, 208.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 499200 773.0170 2044.2340 1996.7468 121.9911 -206501.4152 18155.9261 106.5046 0.0000 34405.4253 -148897.5702 300.4711 -183302.9955 -148803.3722 299.7940 162.9092 198.2343 555894.3098 -12.1150 -12.3537 PRESSURE: 499240 64.7798 125.662 33.9318 139.674 61.9207 -128.33 90.0254 -48.7637 -22.9939 GPRESSURE: 499240 118.596 106.818 94.9048 162.361 113.04 -90.5783 61.5959 -35.2012 -39.3479 PRESSAVG: 499240 55.4557 48.5017 -75.2749 54.4197 -17.3673 -88.2401 20.9198 17.9471 44.4301 GPRESSAVG: 499240 58.726 55.2726 -69.577 56.8572 -18.2114 -89.1543 5.95799 17.6599 41.2433 TIMING: 499240 CPU: 1509.57, 0.00290245/step Wall: 1509.57, 0.00290245/step, 0.00061274 hours remaining, 208.425781 MB of memory in use. ENERGY: 499240 753.2677 2038.6808 1982.3074 115.4411 -205994.5849 17787.9819 111.4298 0.0000 34291.8778 -148913.5983 299.4795 -183205.4761 -148821.5804 300.3353 34.5688 64.0963 556076.2622 27.5062 27.2526 PRESSURE: 499280 78.1428 96.0638 -94.0874 103.391 81.8274 -45.6123 -32.3728 59.4716 162.682 GPRESSURE: 499280 152.754 11.9752 -207.712 101.845 118.998 -5.32401 -14.927 23.9223 161.363 PRESSAVG: 499280 -145.21 73.1255 -45.6262 79.1711 166.487 20.4497 -9.64505 109.119 7.03387 GPRESSAVG: 499280 -142.649 64.229 -53.3258 86.0221 165.933 21.8531 0.980889 109.255 5.68932 TIMING: 499280 CPU: 1509.68, 0.0029591/step Wall: 1509.68, 0.0029591/step, 0.00059182 hours remaining, 208.425781 MB of memory in use. ENERGY: 499280 730.2113 2028.3403 1965.2436 110.5051 -206069.1225 17877.5845 106.8607 0.0000 34285.0175 -148965.3594 299.4196 -183250.3770 -148868.2106 299.0189 107.5507 144.3715 556431.7294 9.4372 9.6577 PRESSURE: 499320 93.5338 11.0697 -192.888 55.299 217.518 -121.262 -74.2307 34.9087 166.291 GPRESSURE: 499320 133.537 -59.0501 -169.999 124.241 236.649 -101.612 -78.2589 -76.4464 192.583 PRESSAVG: 499320 134.942 39.2697 -155.885 70.6623 63.9318 -148.627 -50.4816 -8.93315 26.2485 GPRESSAVG: 499320 136.226 35.8259 -152.945 66.4125 63.7854 -139.758 -51.274 -9.97429 25.2253 TIMING: 499320 CPU: 1509.8, 0.00295398/step Wall: 1509.8, 0.00295398/step, 0.000557975 hours remaining, 208.425781 MB of memory in use. ENERGY: 499320 732.5457 2076.3890 1960.6775 112.2999 -206309.2899 17989.3447 109.9081 0.0000 34318.2902 -149009.8347 299.7102 -183328.1249 -148911.8649 299.4865 159.1142 187.5899 557290.1644 75.0409 75.0789 PRESSURE: 499360 -208.618 58.7103 -41.9699 97.0373 -344.035 -216.228 28.9944 -123.91 -246.847 GPRESSURE: 499360 -192.159 22.93 -55.473 167.765 -309.372 -174.326 49.921 -193.73 -193.493 PRESSAVG: 499360 -80.3397 61.3795 -97.5714 97.3828 56.0241 -99.9427 -7.50121 33.4696 -47.5817 GPRESSAVG: 499360 -83.2578 64.0323 -91.3568 96.0923 58.5314 -99.5284 -12.9644 31.7794 -47.2888 TIMING: 499360 CPU: 1509.92, 0.00290156/step Wall: 1509.92, 0.00290157/step, 0.000515834 hours remaining, 208.425781 MB of memory in use. ENERGY: 499360 760.3267 2091.0153 1954.6747 112.1395 -206090.8354 17570.8910 104.3883 0.0000 34437.7232 -149059.6766 300.7532 -183497.3998 -148961.2591 299.6704 -266.4999 -231.6750 557036.4278 -23.9658 -24.0051 PRESSURE: 499400 61.0428 25.0386 -172.476 56.5789 -140.303 -44.5657 -149.378 -83.2616 -259.426 GPRESSURE: 499400 81.9653 68.3271 -224.956 39.4855 -84.4167 -91.674 -95.9024 -69.9305 -231.982 PRESSAVG: 499400 -9.83828 -79.2745 -52.6147 -46.098 -2.78037 56.682 -3.07 68.4145 -49.5923 GPRESSAVG: 499400 -10.985 -75.7976 -62.0725 -40.5453 -6.56503 40.6897 -2.96559 79.3883 -44.3573 TIMING: 499400 CPU: 1510.04, 0.00291338/step Wall: 1510.04, 0.00291338/step, 0.000485563 hours remaining, 208.425781 MB of memory in use. ENERGY: 499400 750.1656 2005.1050 1991.2729 126.5970 -205936.3215 17783.3899 109.9574 0.0000 34140.6592 -149029.1744 298.1589 -183169.8336 -148934.8319 299.6278 -112.8953 -78.1444 557027.8102 -20.7370 -20.6358 PRESSURE: 499440 -163.218 -74.6077 40.1213 -1.81772 207.082 11.0929 -6.15481 -54.8539 -131.568 GPRESSURE: 499440 -114.33 -75.6092 10.7504 100.737 208.214 -8.55502 19.0515 -85.6753 -71.9579 PRESSAVG: 499440 -7.78587 14.3405 -188.563 61.2365 26.016 -35.7287 -217.583 -93.9303 61.1545 GPRESSAVG: 499440 -9.46369 11.3106 -188.148 59.5723 28.2362 -22.7246 -210.508 -94.0709 61.0455 TIMING: 499440 CPU: 1510.15, 0.002909/step Wall: 1510.15, 0.002909/step, 0.000452511 hours remaining, 208.425781 MB of memory in use. ENERGY: 499440 738.7424 2088.8104 1988.1527 118.2392 -206298.9699 18015.6673 113.6750 0.0000 34212.6656 -149023.0173 298.7877 -183235.6829 -148923.1405 298.8986 -29.2346 7.3088 556556.2419 26.4616 26.6060 PRESSURE: 499480 18.9518 117.805 -41.2208 193.887 -107.07 47.6682 -47.6312 17.3495 -518.534 GPRESSURE: 499480 5.71613 64.0998 -67.1439 157.836 -70.6583 172.868 -8.73848 -110.347 -452.931 PRESSAVG: 499480 99.9425 -17.6889 23.102 65.6282 -25.5912 -22.7658 -3.2193 -69.0767 -119.217 GPRESSAVG: 499480 94.172 -17.6574 23.6662 60.5738 -18.1229 -29.8435 4.14319 -74.415 -121.709 TIMING: 499480 CPU: 1510.27, 0.00291391/step Wall: 1510.27, 0.00291391/step, 0.000420898 hours remaining, 208.425781 MB of memory in use. ENERGY: 499480 749.8653 2053.9183 1961.6979 113.1132 -206065.2396 17652.5936 121.5518 0.0000 34320.4735 -149092.0258 299.7292 -183412.4994 -148997.2594 298.8249 -202.2175 -172.6244 556814.1377 -14.9552 -15.2199 PRESSURE: 499520 -132.508 -226.838 -305.821 -190.347 45.4385 -38.0115 -193.943 22.3473 -328.167 GPRESSURE: 499520 -107.853 -175.003 -295.394 -148.639 127.253 -24.602 -211.355 7.88956 -322.95 PRESSAVG: 499520 14.1234 -43.9944 -131.444 2.75002 64.5144 -102.344 -97.869 -78.7564 -146.046 GPRESSAVG: 499520 21.969 -37.6314 -123.74 0.560356 56.6955 -96.6591 -105.931 -80.9229 -143.847 TIMING: 499520 CPU: 1510.39, 0.00292873/step Wall: 1510.39, 0.00292873/step, 0.000390497 hours remaining, 208.425781 MB of memory in use. ENERGY: 499520 759.4060 2046.5257 1937.9665 121.1527 -206035.9608 17821.6936 108.3532 0.0000 34139.9769 -149100.8861 298.1529 -183240.8631 -149005.7025 298.5984 -138.4123 -101.1833 557423.1501 -22.4693 -21.7274 PRESSURE: 499560 -70.7923 224.396 -126.901 207.654 146.742 -81.3538 9.58936 -43.7289 -41.888 GPRESSURE: 499560 -74.0879 246.482 -134.188 157.535 190.006 -9.83986 -22.0863 -110.369 24.4076 PRESSAVG: 499560 -97.7178 -32.0781 -103.275 -10.9484 179.997 48.4783 41.9521 94.2354 42.2066 GPRESSAVG: 499560 -94.047 -47.5673 -106.99 -4.21254 176.965 45.2442 40.1083 97.8614 42.1129 TIMING: 499560 CPU: 1510.5, 0.00286698/step Wall: 1510.5, 0.00286698/step, 0.000350409 hours remaining, 208.425781 MB of memory in use. ENERGY: 499560 767.9861 2039.0487 1966.0516 120.1419 -206250.9811 17949.1217 114.1616 0.0000 34199.3483 -149095.1211 298.6714 -183294.4695 -149002.5592 298.9260 11.3538 46.7753 556698.0136 41.4951 41.6769 PRESSURE: 499600 -133.197 -42.0676 -166.556 -84.8117 -354.918 -66.5551 -29.7504 -65.8373 -104.271 GPRESSURE: 499600 -97.7823 39.3423 -88.7623 -36.5148 -256.236 -40.9008 -10.5988 -18.9746 -122.897 PRESSAVG: 499600 -35.7512 -34.5699 -132.505 -65.8599 18.4931 -17.0697 -10.4775 6.75306 21.2837 GPRESSAVG: 499600 -37.2671 -22.0045 -127.704 -70.0478 22.1199 -17.1238 -13.0003 9.18293 18.367 TIMING: 499600 CPU: 1510.62, 0.00293053/step Wall: 1510.62, 0.00293053/step, 0.000325615 hours remaining, 208.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 499600 775.6413 2005.2330 1967.2624 99.0166 -206126.5005 17766.7532 117.0945 0.0000 34285.5623 -149109.9372 299.4243 -183395.4994 -149012.2325 298.5293 -197.4620 -158.9716 557031.9230 1.3419 1.0733 PRESSURE: 499640 -24.0703 36.2535 -217.04 -20.1109 -91.6946 -8.08554 -94.1638 -42.7594 -206.693 GPRESSURE: 499640 -1.7415 60.3151 -225.809 -5.25377 -19.7663 -25.764 -111.431 -53.7893 -201.746 PRESSAVG: 499640 68.0589 84.1095 -208.999 36.6792 -139.554 -45.2043 -68.4498 -76.462 45.5768 GPRESSAVG: 499640 64.4111 84.3713 -211.245 37.5802 -139.799 -44.4451 -68.9032 -78.9488 48.0588 TIMING: 499640 CPU: 1510.73, 0.00292711/step Wall: 1510.73, 0.0029271/step, 0.00029271 hours remaining, 208.425781 MB of memory in use. ENERGY: 499640 712.6344 2091.3233 1961.7384 119.5905 -206172.0864 17866.7763 117.4940 0.0000 34160.3691 -149142.1603 298.3310 -183302.5294 -149043.8901 298.7086 -107.4859 -74.4178 556801.4651 -8.6394 -9.1096 PRESSURE: 499680 202.975 -42.0767 27.8463 -49.6631 78.4825 201.173 55.7283 146.757 -228.835 GPRESSURE: 499680 249.91 -58.5813 44.5255 -6.46706 133.89 258.719 5.81045 60.2008 -227.203 PRESSAVG: 499680 -10.0761 17.2634 -49.5912 -21.1199 92.1541 74.2349 35.5639 25.6481 8.33262 GPRESSAVG: 499680 -2.30127 8.3745 -45.6361 -22.3115 95.5475 73.3267 40.986 25.3447 -2.62357 TIMING: 499680 CPU: 1510.85, 0.00291978/step Wall: 1510.85, 0.00291978/step, 0.000259536 hours remaining, 208.425781 MB of memory in use. ENERGY: 499680 697.5550 2013.3543 1960.6472 97.7648 -206172.0615 17957.1633 117.1315 0.0000 34206.8532 -149121.5922 298.7370 -183328.4454 -149019.2395 298.4146 17.5409 52.1990 556283.7670 30.1369 30.2076 PRESSURE: 499720 -292.461 -131.639 131.695 -110.872 -88.7276 -39.1245 127.257 -83.9927 -199.789 GPRESSURE: 499720 -202.149 -141.879 140.068 -66.7254 -87.3577 -7.03991 116.405 -138.911 -173.971 PRESSAVG: 499720 101.607 8.3836 21.9211 22.0639 -88.8041 27.9629 25.6206 -16.1788 -122.353 GPRESSAVG: 499720 99.3517 15.4816 23.1923 22.0962 -90.412 28.8189 17.934 -16.2201 -118.655 TIMING: 499720 CPU: 1510.97, 0.00295594/step Wall: 1510.97, 0.00295594/step, 0.000229907 hours remaining, 208.425781 MB of memory in use. ENERGY: 499720 726.7989 2019.8819 1950.0826 104.0531 -205760.6209 17550.2510 129.2593 0.0000 34217.2800 -149063.0140 298.8280 -183280.2940 -148960.5433 298.0922 -193.6591 -154.4928 556673.8679 -36.5166 -36.5719 PRESSURE: 499760 56.0818 19.2395 109.553 97.872 -116.867 -75.065 65.3144 -92.6293 -177.899 GPRESSURE: 499760 72.1928 -33.4801 193.405 181.871 0.218793 -116.769 -35.9511 -15.0803 -207.427 PRESSAVG: 499760 -48.6598 17.8282 93.9055 63.351 -0.606574 72.5834 77.9776 43.3244 49.82 GPRESSAVG: 499760 -55.0423 22.6953 84.7246 62.197 0.279135 68.7683 81.842 39.7961 56.5755 TIMING: 499760 CPU: 1511.09, 0.00294114/step Wall: 1511.09, 0.00294114/step, 0.000196076 hours remaining, 208.425781 MB of memory in use. ENERGY: 499760 699.8754 2110.5568 1968.4748 110.2128 -205984.2928 17464.9293 121.3399 0.0000 34417.7406 -149091.1633 300.5787 -183508.9038 -149001.7307 300.2140 -79.5612 -45.0053 556102.3064 0.1845 0.6041 PRESSURE: 499800 -98.8286 -52.148 85.5129 78.2 -101.226 20.2061 79.7026 48.2323 -335.994 GPRESSURE: 499800 -45.4223 -88.5058 122.619 73.0387 -69.1671 58.8546 106.609 134.977 -300.304 PRESSAVG: 499800 50.6251 -50.9767 55.9746 62.4387 -83.2504 13.9168 37.6724 31.4916 4.0042 GPRESSAVG: 499800 53.0923 -50.2917 63.4293 59.9287 -83.4576 7.98737 31.2766 34.4156 3.10797 TIMING: 499800 CPU: 1511.2, 0.00294749/step Wall: 1511.2, 0.00294749/step, 0.00016375 hours remaining, 208.425781 MB of memory in use. ENERGY: 499800 745.6644 2035.2173 1951.7148 117.4311 -205982.1866 17535.3668 111.5357 0.0000 34376.4346 -149108.8220 300.2180 -183485.2566 -149005.6893 299.0592 -178.6827 -138.2978 555893.6427 -9.5404 -9.0858 PRESSURE: 499840 106.478 -157.169 -110.793 -120.317 304.3 -83.5186 -70.4022 -99.1563 234.773 GPRESSURE: 499840 125.529 -143.956 -192.593 -142.058 364.377 -73.5982 -10.523 -130.481 255.59 PRESSAVG: 499840 -29.2373 -13.1233 -17.9863 76.4247 42.0956 27.5966 -11.529 27.2081 -21.6846 GPRESSAVG: 499840 -27.4527 -17.5685 -23.5035 77.1849 44.5068 30.3507 -9.23226 22.7255 -25.5518 TIMING: 499840 CPU: 1511.32, 0.00290481/step Wall: 1511.32, 0.00290481/step, 0.000129103 hours remaining, 208.425781 MB of memory in use. ENERGY: 499840 743.5574 2006.3894 1961.1600 97.2284 -206248.8113 17958.5184 114.4375 0.0000 34295.3032 -149072.2170 299.5094 -183367.5202 -148978.3818 298.9110 215.1834 248.4989 555587.3157 -2.9421 -2.8326 PRESSURE: 499880 137.893 -77.8699 -37.6575 -82.735 -72.907 150.432 -32.6923 114.19 6.80577 GPRESSURE: 499880 144.274 -49.6991 -24.3534 -100.819 -31.3431 58.9652 -26.9892 125.551 70.6986 PRESSAVG: 499880 79.2598 -5.04003 -41.4206 8.7726 87.1758 81.8808 -16.7226 54.9447 -19.443 GPRESSAVG: 499880 82.6752 -7.53598 -37.3008 14.1913 85.8786 92.4335 -16.097 54.6015 -21.7806 TIMING: 499880 CPU: 1511.44, 0.00292197/step Wall: 1511.44, 0.00292197/step, 9.73991e-05 hours remaining, 208.425781 MB of memory in use. ENERGY: 499880 727.2816 2069.2839 1953.4152 125.9137 -206101.9247 17814.7101 122.4845 0.0000 34196.8178 -149092.0180 298.6493 -183288.8358 -148999.3300 298.5416 23.9305 61.2097 556459.3906 48.9976 48.9244 PRESSURE: 499920 -58.5453 14.2384 -43.7546 -48.3309 -5.00963 14.444 -29.0316 48.924 -44.3409 GPRESSURE: 499920 -60.7455 -111.696 -120.026 -38.9607 4.76983 36.395 14.5984 93.4343 41.787 PRESSAVG: 499920 -142.913 42.9269 27.4604 5.8023 -65.5547 67.6757 22.8792 63.615 144.049 GPRESSAVG: 499920 -142.876 44.5086 28.5408 9.75275 -66.4324 61.2447 31.7497 62.2562 145.565 TIMING: 499920 CPU: 1511.55, 0.00291558/step Wall: 1511.55, 0.00291558/step, 6.47907e-05 hours remaining, 208.425781 MB of memory in use. ENERGY: 499920 705.0544 1998.5468 1971.7240 109.5315 -205976.9629 17657.5129 112.0491 0.0000 34412.3019 -149010.2424 300.5312 -183422.5443 -148916.0625 299.4883 -35.9653 -4.7296 556351.3440 -21.4729 -21.2478 PRESSURE: 499960 -234.439 26.4258 -182.462 -62.7484 -229.046 102.797 -135.165 160.768 0.734999 GPRESSURE: 499960 -215.487 18.3563 -144.016 -3.87236 -178.75 123.133 -86.8303 155.956 28.5293 PRESSAVG: 499960 113.543 -46.6278 -120.357 -123.948 -9.6054 22.3586 -83.0026 67.8976 -75.4869 GPRESSAVG: 499960 114.335 -50.4315 -120.464 -129.878 -12.4558 18.2694 -89.1597 71.7249 -75.0755 TIMING: 499960 CPU: 1511.67, 0.00294713/step Wall: 1511.67, 0.00294713/step, 3.27459e-05 hours remaining, 208.425781 MB of memory in use. ENERGY: 499960 738.0673 2106.3309 1982.6270 114.7186 -205940.7594 17632.8151 107.8981 0.0000 34306.2854 -148952.0169 299.6053 -183258.3024 -148857.9358 299.7959 -154.2501 -121.9026 556686.8781 9.4836 8.9344 PRESSURE: 500000 22.4612 -134.596 -138.599 -174.617 -338.003 275.215 -65.9621 236.19 -184.894 GPRESSURE: 500000 12.0339 -77.3994 -49.6748 -166.879 -284.079 195.649 -138.812 241.705 -135.969 PRESSAVG: 500000 72.5206 17.8782 -43.6671 -47.9608 -103.229 113.594 17.9582 127.775 30.4922 GPRESSAVG: 500000 66.085 23.3239 -54.9116 -57.694 -97.4778 111.188 23.5519 132.456 30.9301 TIMING: 500000 CPU: 1511.79, 0.00298597/step Wall: 1511.79, 0.00298597/step, 0 hours remaining, 208.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 709.2339 2067.6550 1983.1852 115.2443 -206095.0953 17526.8633 101.8612 0.0000 34603.8826 -148987.1698 302.2043 -183591.0525 -148890.9566 299.2846 -166.8122 -136.0046 556588.4189 -0.0720 -0.1542 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 500000 CLOSING COORDINATE DCD FILE Equilibration.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 500000 ==================================================== WallClock: 1515.611450 CPUTime: 1515.611450 Memory: 208.542969 MB [Partition 0][Node 0] End of program Application 48604502 resources: utime ~239066s, stime ~2923s, Rss ~217504, inblocks ~404924, outblocks ~3996786